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 2ijx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVVYDDVRV LKDIIQALAR LVDEAVLKFK QDSVELVALD RAHISLISVN DATA SEQUENCE LPREMFKEYD VNDEFKFGFN TQYLMKILKV AKRKEAIEIA SESPDSVIIN DATA SEQUENCE IIGSTNREFN VRNLEVSEQE IPEINLQFDI SATISSDGFK SAISEVSTVT DATA SEQUENCE DNVVVEGHED RILIKAEGES EVEVEFSKDT GGLQDLEFSK ESKNSYSAEY DATA SEQUENCE LDDVLSLTKL SDYVKISFGN QKPLQLFFNM EGGGKVTYLL APKV 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 0.000 176.010 176.300 -0.484 0.000 1.140 1 M CA 0.000 55.027 55.300 -0.455 0.000 0.988 1 M CB 0.000 32.222 32.600 -0.630 0.000 1.302 2 K N 2.647 122.783 120.400 -0.440 0.000 2.571 2 K HA 0.768 5.088 4.320 -0.000 0.000 0.252 2 K C -1.993 174.393 176.600 -0.356 0.000 0.956 2 K CA -0.611 55.459 56.287 -0.362 0.000 0.822 2 K CB 2.170 34.536 32.500 -0.224 0.000 1.286 2 K HN 1.408 nan 8.250 nan 0.000 0.439 3 V N 0.523 120.252 119.914 -0.308 0.000 2.914 3 V HA 0.813 4.933 4.120 -0.000 0.000 0.314 3 V C -1.318 174.820 176.094 0.074 0.000 1.084 3 V CA -0.636 61.566 62.300 -0.163 0.000 0.963 3 V CB 1.981 33.627 31.823 -0.295 0.000 1.025 3 V HN 0.401 nan 8.190 nan 0.000 0.432 4 V N 4.401 124.465 119.914 0.251 0.000 2.577 4 V HA 0.497 4.617 4.120 -0.000 0.000 0.303 4 V C -1.265 175.107 176.094 0.464 0.000 1.042 4 V CA -0.438 62.029 62.300 0.277 0.000 0.872 4 V CB 1.573 33.486 31.823 0.149 0.000 0.998 4 V HN 0.979 nan 8.190 nan 0.000 0.423 5 Y N 3.810 124.261 120.300 0.252 0.000 2.393 5 Y HA 0.454 5.004 4.550 -0.000 0.000 0.341 5 Y C 0.999 176.918 175.900 0.031 0.000 0.988 5 Y CA -1.160 57.000 58.100 0.100 0.000 1.078 5 Y CB 1.930 40.398 38.460 0.014 0.000 1.203 5 Y HN 0.822 nan 8.280 nan 0.000 0.453 6 D N 1.088 121.083 120.400 -0.675 0.000 2.363 6 D HA -0.030 4.610 4.640 -0.000 0.000 0.226 6 D C -0.493 175.601 176.300 -0.344 0.000 1.020 6 D CA 0.746 54.498 54.000 -0.413 0.000 0.892 6 D CB 0.160 40.747 40.800 -0.355 0.000 0.900 6 D HN 0.381 nan 8.370 nan 0.000 0.531 7 D N -0.051 120.115 120.400 -0.389 0.000 2.336 7 D HA 0.018 4.658 4.640 -0.000 0.000 0.248 7 D C 0.657 177.069 176.300 0.187 0.000 1.326 7 D CA -0.650 53.318 54.000 -0.053 0.000 0.973 7 D CB 1.556 42.320 40.800 -0.060 0.000 1.255 7 D HN -0.168 nan 8.370 nan 0.000 0.558 8 V N 5.030 125.020 119.914 0.127 0.000 2.568 8 V HA -0.182 3.938 4.120 -0.000 0.000 0.253 8 V C 2.031 178.170 176.094 0.074 0.000 1.072 8 V CA 1.813 64.186 62.300 0.122 0.000 1.084 8 V CB -0.209 31.655 31.823 0.069 0.000 0.676 8 V HN 0.464 nan 8.190 nan 0.000 0.469 9 R N -0.855 119.678 120.500 0.056 0.000 2.152 9 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 9 R C 2.118 178.425 176.300 0.013 0.000 1.117 9 R CA 1.462 57.574 56.100 0.020 0.000 0.981 9 R CB -0.466 29.840 30.300 0.009 0.000 0.870 9 R HN 0.492 nan 8.270 nan 0.000 0.451 10 V N 1.141 121.089 119.914 0.058 0.000 2.270 10 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 10 V C 2.123 178.182 176.094 -0.058 0.000 1.043 10 V CA 1.561 63.871 62.300 0.017 0.000 1.014 10 V CB -0.419 31.465 31.823 0.102 0.000 0.645 10 V HN 0.226 nan 8.190 nan 0.000 0.447 11 L N 0.305 121.493 121.223 -0.059 0.000 2.083 11 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 11 L C 2.437 179.268 176.870 -0.066 0.000 1.083 11 L CA 1.951 56.740 54.840 -0.085 0.000 0.752 11 L CB -0.823 41.200 42.059 -0.061 0.000 0.899 11 L HN 0.181 nan 8.230 nan 0.000 0.433 12 K N -0.141 120.231 120.400 -0.047 0.000 2.074 12 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 12 K C 1.672 178.233 176.600 -0.065 0.000 1.048 12 K CA 2.071 58.325 56.287 -0.055 0.000 0.926 12 K CB -0.447 32.028 32.500 -0.043 0.000 0.713 12 K HN 0.421 nan 8.250 nan 0.000 0.444 13 D N 0.505 120.862 120.400 -0.072 0.000 2.178 13 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 13 D C 2.051 178.281 176.300 -0.117 0.000 0.980 13 D CA 0.898 54.839 54.000 -0.097 0.000 0.842 13 D CB -0.066 40.668 40.800 -0.110 0.000 0.948 13 D HN 0.319 nan 8.370 nan 0.000 0.472 14 I N 0.528 121.033 120.570 -0.108 0.000 2.277 14 I HA -0.172 3.998 4.170 -0.000 0.000 0.243 14 I C 2.079 178.160 176.117 -0.061 0.000 1.094 14 I CA 0.423 61.663 61.300 -0.101 0.000 1.393 14 I CB 0.075 38.020 38.000 -0.092 0.000 1.078 14 I HN -0.065 nan 8.210 nan 0.000 0.417 15 I N 0.605 121.146 120.570 -0.048 0.000 2.493 15 I HA -0.264 3.906 4.170 -0.000 0.000 0.254 15 I C 2.510 178.617 176.117 -0.016 0.000 1.160 15 I CA 1.408 62.699 61.300 -0.015 0.000 1.445 15 I CB -1.258 36.718 38.000 -0.042 0.000 1.086 15 I HN 0.415 nan 8.210 nan 0.000 0.433 16 Q N 1.186 120.959 119.800 -0.044 0.000 2.084 16 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 16 Q C 2.345 178.314 176.000 -0.051 0.000 0.978 16 Q CA 2.261 58.036 55.803 -0.046 0.000 0.844 16 Q CB 0.018 28.722 28.738 -0.058 0.000 0.898 16 Q HN 0.469 nan 8.270 nan 0.000 0.426 17 A N 0.551 123.327 122.820 -0.073 0.000 1.877 17 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 17 A C 1.992 179.548 177.584 -0.047 0.000 1.186 17 A CA 1.374 53.355 52.037 -0.093 0.000 0.620 17 A CB -0.826 18.087 19.000 -0.145 0.000 0.822 17 A HN 0.499 nan 8.150 nan 0.000 0.443 18 L N -0.211 121.006 121.223 -0.010 0.000 2.083 18 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 18 L C 2.629 179.520 176.870 0.036 0.000 1.083 18 L CA 2.106 56.966 54.840 0.033 0.000 0.752 18 L CB -0.616 41.484 42.059 0.068 0.000 0.899 18 L HN 0.345 nan 8.230 nan 0.000 0.433 19 A N -0.665 122.173 122.820 0.029 0.000 1.972 19 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 19 A C 2.218 179.807 177.584 0.008 0.000 1.169 19 A CA 1.267 53.321 52.037 0.029 0.000 0.635 19 A CB -0.484 18.532 19.000 0.026 0.000 0.810 19 A HN 0.464 nan 8.150 nan 0.000 0.446 20 R N -0.544 119.949 120.500 -0.012 0.000 2.236 20 R HA 0.128 4.468 4.340 -0.000 0.000 0.208 20 R C 1.534 177.822 176.300 -0.021 0.000 1.036 20 R CA 0.647 56.728 56.100 -0.033 0.000 1.001 20 R CB -0.404 29.859 30.300 -0.061 0.000 0.896 20 R HN 0.558 nan 8.270 nan 0.000 0.464 21 L N -0.538 120.700 121.223 0.025 0.000 2.316 21 L HA 0.192 4.532 4.340 -0.000 0.000 0.207 21 L C 0.750 177.672 176.870 0.086 0.000 1.070 21 L CA 0.283 55.175 54.840 0.088 0.000 0.820 21 L CB 0.331 42.479 42.059 0.148 0.000 0.992 21 L HN -0.155 nan 8.230 nan 0.000 0.466 22 V N -0.956 118.989 119.914 0.052 0.000 3.048 22 V HA 0.207 4.327 4.120 -0.000 0.000 0.303 22 V C -0.593 175.505 176.094 0.005 0.000 1.214 22 V CA -0.517 61.804 62.300 0.035 0.000 0.984 22 V CB 2.308 34.149 31.823 0.032 0.000 1.054 22 V HN 0.015 nan 8.190 nan 0.000 0.430 23 D N 2.259 122.657 120.400 -0.005 0.000 2.194 23 D HA 0.113 4.753 4.640 -0.000 0.000 0.204 23 D C 0.292 176.563 176.300 -0.048 0.000 0.964 23 D CA 1.156 55.149 54.000 -0.011 0.000 0.846 23 D CB 0.473 41.269 40.800 -0.006 0.000 0.962 23 D HN 0.704 nan 8.370 nan 0.000 0.490 24 E N -0.801 119.334 120.200 -0.108 0.000 2.340 24 E HA 0.713 5.063 4.350 -0.000 0.000 0.273 24 E C -1.117 175.272 176.600 -0.352 0.000 0.891 24 E CA -0.789 55.473 56.400 -0.230 0.000 0.757 24 E CB 2.954 32.555 29.700 -0.165 0.000 1.231 24 E HN 0.006 nan 8.360 nan 0.000 0.439 25 A N 1.172 123.562 122.820 -0.716 0.000 2.588 25 A HA 0.767 5.087 4.320 -0.000 0.000 0.290 25 A C -1.569 175.483 177.584 -0.886 0.000 1.136 25 A CA -0.584 51.035 52.037 -0.697 0.000 0.681 25 A CB 1.613 20.278 19.000 -0.558 0.000 1.282 25 A HN 0.254 nan 8.150 nan 0.000 0.421 26 V N 1.095 120.749 119.914 -0.433 0.000 2.577 26 V HA 0.406 4.526 4.120 -0.000 0.000 0.303 26 V C -1.143 174.965 176.094 0.023 0.000 1.042 26 V CA -0.594 61.594 62.300 -0.187 0.000 0.872 26 V CB 1.468 33.230 31.823 -0.101 0.000 0.998 26 V HN 0.690 nan 8.190 nan 0.000 0.423 27 L N 5.108 126.456 121.223 0.209 0.000 2.265 27 L HA 0.474 4.814 4.340 -0.000 0.000 0.288 27 L C 0.264 177.192 176.870 0.098 0.000 1.058 27 L CA -0.074 54.839 54.840 0.121 0.000 0.809 27 L CB 1.019 43.188 42.059 0.183 0.000 1.179 27 L HN 0.618 nan 8.230 nan 0.000 0.429 28 K N 5.031 125.412 120.400 -0.032 0.000 2.281 28 K HA 0.368 4.688 4.320 -0.000 0.000 0.272 28 K C -0.946 175.629 176.600 -0.043 0.000 1.048 28 K CA -0.273 56.045 56.287 0.052 0.000 0.898 28 K CB 0.744 33.271 32.500 0.046 0.000 1.128 28 K HN 0.178 nan 8.250 nan 0.000 0.460 29 F N 3.318 123.382 119.950 0.190 0.000 2.413 29 F HA 0.232 4.759 4.527 -0.000 0.000 0.359 29 F C 0.700 176.585 175.800 0.141 0.000 1.122 29 F CA -0.186 57.901 58.000 0.144 0.000 1.160 29 F CB 0.588 39.640 39.000 0.086 0.000 1.146 29 F HN 0.220 nan 8.300 nan 0.000 0.514 30 K N 1.918 122.476 120.400 0.263 0.000 2.316 30 K HA 0.312 4.631 4.320 -0.000 0.000 0.234 30 K C 0.795 177.557 176.600 0.271 0.000 1.054 30 K CA -0.937 55.479 56.287 0.214 0.000 0.879 30 K CB 1.356 33.938 32.500 0.136 0.000 1.252 30 K HN 0.506 nan 8.250 nan 0.000 0.471 31 Q N 0.576 120.493 119.800 0.194 0.000 2.135 31 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 31 Q C 0.444 176.540 176.000 0.161 0.000 0.981 31 Q CA 1.624 57.546 55.803 0.198 0.000 0.856 31 Q CB 0.132 28.941 28.738 0.117 0.000 0.902 31 Q HN 0.439 nan 8.270 nan 0.000 0.425 32 D N -1.082 119.363 120.400 0.076 0.000 2.417 32 D HA 0.077 4.717 4.640 -0.000 0.000 0.207 32 D C 0.137 176.378 176.300 -0.098 0.000 1.075 32 D CA 0.455 54.438 54.000 -0.030 0.000 0.851 32 D CB 0.863 41.665 40.800 0.003 0.000 0.976 32 D HN 0.147 nan 8.370 nan 0.000 0.505 33 S N -1.373 114.324 115.700 -0.004 0.000 2.627 33 S HA 0.382 4.852 4.470 -0.000 0.000 0.268 33 S C -1.267 173.407 174.600 0.123 0.000 1.130 33 S CA -0.946 57.267 58.200 0.022 0.000 0.819 33 S CB 1.411 64.630 63.200 0.033 0.000 1.100 33 S HN -0.206 nan 8.310 nan 0.000 0.465 34 V N 1.530 121.495 119.914 0.085 0.000 2.435 34 V HA 0.601 4.721 4.120 -0.000 0.000 0.290 34 V C -0.214 175.848 176.094 -0.053 0.000 1.030 34 V CA -0.357 61.895 62.300 -0.079 0.000 0.881 34 V CB 1.118 32.805 31.823 -0.225 0.000 0.983 34 V HN 0.893 nan 8.190 nan 0.000 0.445 35 E N 4.012 124.167 120.200 -0.076 0.000 2.256 35 E HA 0.755 5.105 4.350 -0.000 0.000 0.267 35 E C -1.223 175.358 176.600 -0.031 0.000 0.892 35 E CA -0.808 55.577 56.400 -0.025 0.000 0.775 35 E CB 3.180 32.882 29.700 0.002 0.000 1.207 35 E HN 0.530 nan 8.360 nan 0.000 0.420 36 L N 1.915 123.137 121.223 -0.003 0.000 2.455 36 L HA 0.549 4.889 4.340 -0.000 0.000 0.264 36 L C -1.873 175.007 176.870 0.016 0.000 0.968 36 L CA -0.760 54.085 54.840 0.008 0.000 0.827 36 L CB 1.864 43.941 42.059 0.030 0.000 1.317 36 L HN 0.361 nan 8.230 nan 0.000 0.407 37 V N 3.633 123.549 119.914 0.004 0.000 2.577 37 V HA 0.933 5.053 4.120 -0.000 0.000 0.303 37 V C -0.485 175.603 176.094 -0.011 0.000 1.042 37 V CA -0.241 62.063 62.300 0.006 0.000 0.872 37 V CB 1.565 33.388 31.823 -0.001 0.000 0.998 37 V HN 0.880 nan 8.190 nan 0.000 0.423 38 A N 5.003 127.826 122.820 0.005 0.000 2.427 38 A HA 0.870 5.190 4.320 -0.000 0.000 0.298 38 A C -1.270 176.321 177.584 0.011 0.000 1.036 38 A CA -0.498 51.535 52.037 -0.007 0.000 0.701 38 A CB 1.371 20.370 19.000 -0.002 0.000 1.250 38 A HN 0.771 nan 8.150 nan 0.000 0.412 39 L N 3.055 124.259 121.223 -0.031 0.000 2.334 39 L HA 0.299 4.639 4.340 -0.000 0.000 0.277 39 L C 0.592 177.516 176.870 0.091 0.000 1.075 39 L CA -0.797 54.023 54.840 -0.033 0.000 0.804 39 L CB 1.178 43.067 42.059 -0.283 0.000 1.174 39 L HN 0.928 nan 8.230 nan 0.000 0.438 40 D N 3.009 123.512 120.400 0.172 0.000 2.363 40 D HA -0.039 4.601 4.640 -0.000 0.000 0.240 40 D C 0.837 177.302 176.300 0.274 0.000 1.236 40 D CA -0.486 53.654 54.000 0.234 0.000 0.927 40 D CB 0.766 41.777 40.800 0.352 0.000 1.150 40 D HN 0.590 nan 8.370 nan 0.000 0.458 41 R N 0.588 121.209 120.500 0.203 0.000 2.127 41 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 41 R C 1.791 178.137 176.300 0.077 0.000 1.134 41 R CA 1.514 57.697 56.100 0.140 0.000 0.975 41 R CB -0.605 29.740 30.300 0.075 0.000 0.865 41 R HN 0.430 nan 8.270 nan 0.000 0.447 42 A N 0.600 123.500 122.820 0.132 0.000 2.275 42 A HA 0.064 4.384 4.320 -0.000 0.000 0.212 42 A C -0.202 177.435 177.584 0.089 0.000 1.201 42 A CA 0.061 52.131 52.037 0.055 0.000 0.843 42 A CB -0.660 18.414 19.000 0.123 0.000 0.873 42 A HN 0.639 nan 8.150 nan 0.000 0.492 43 H N -1.940 117.155 119.070 0.041 0.000 2.820 43 H HA -0.159 4.397 4.556 -0.000 0.000 0.295 43 H C 0.742 176.050 175.328 -0.034 0.000 1.187 43 H CA 0.516 56.568 56.048 0.007 0.000 1.144 43 H CB -1.509 28.254 29.762 0.001 0.000 1.354 43 H HN 0.570 nan 8.280 nan 0.000 0.395 44 I N 0.022 120.614 120.570 0.036 0.000 3.427 44 I HA -0.025 4.145 4.170 -0.000 0.000 0.288 44 I C 1.133 177.130 176.117 -0.199 0.000 1.249 44 I CA 0.909 62.129 61.300 -0.134 0.000 1.421 44 I CB 0.399 38.207 38.000 -0.321 0.000 1.086 44 I HN 0.309 nan 8.210 nan 0.000 0.448 45 S N 0.076 115.707 115.700 -0.115 0.000 2.638 45 S HA 0.727 5.197 4.470 -0.000 0.000 0.274 45 S C -1.170 173.409 174.600 -0.035 0.000 1.157 45 S CA -0.781 57.328 58.200 -0.153 0.000 0.826 45 S CB 2.589 65.706 63.200 -0.137 0.000 1.139 45 S HN -0.003 nan 8.310 nan 0.000 0.474 46 L N 1.214 122.377 121.223 -0.100 0.000 2.493 46 L HA 0.735 5.075 4.340 -0.000 0.000 0.265 46 L C -1.643 175.284 176.870 0.096 0.000 0.954 46 L CA -0.582 54.257 54.840 -0.002 0.000 0.844 46 L CB 1.696 43.725 42.059 -0.049 0.000 1.302 46 L HN 0.975 nan 8.230 nan 0.000 0.405 47 I N 3.134 123.812 120.570 0.180 0.000 2.474 47 I HA 0.694 4.864 4.170 -0.000 0.000 0.294 47 I C -0.947 175.245 176.117 0.124 0.000 1.005 47 I CA -0.080 61.358 61.300 0.230 0.000 1.113 47 I CB 1.877 40.027 38.000 0.251 0.000 1.289 47 I HN 0.701 nan 8.210 nan 0.000 0.436 48 S N 5.878 121.652 115.700 0.123 0.000 2.557 48 S HA 0.723 5.193 4.470 -0.000 0.000 0.291 48 S C -1.325 173.326 174.600 0.085 0.000 1.116 48 S CA -0.465 57.787 58.200 0.087 0.000 0.992 48 S CB 1.469 64.720 63.200 0.084 0.000 1.028 48 S HN 0.395 nan 8.310 nan 0.000 0.484 49 V N 4.619 124.567 119.914 0.057 0.000 2.588 49 V HA 0.597 4.717 4.120 -0.000 0.000 0.304 49 V C -0.508 175.607 176.094 0.035 0.000 1.042 49 V CA -0.937 61.386 62.300 0.039 0.000 0.877 49 V CB 1.845 33.678 31.823 0.017 0.000 0.996 49 V HN 0.884 nan 8.190 nan 0.000 0.425 50 N N 3.655 122.379 118.700 0.040 0.000 2.410 50 N HA 0.637 5.377 4.740 -0.000 0.000 0.287 50 N C -1.464 174.073 175.510 0.044 0.000 1.044 50 N CA -0.471 52.605 53.050 0.044 0.000 0.881 50 N CB 1.412 39.933 38.487 0.058 0.000 1.405 50 N HN 0.665 nan 8.380 nan 0.000 0.490 51 L N 4.220 125.484 121.223 0.070 0.000 2.324 51 L HA 0.550 4.890 4.340 -0.000 0.000 0.274 51 L C -2.281 174.709 176.870 0.201 0.000 1.012 51 L CA -1.944 52.968 54.840 0.120 0.000 0.859 51 L CB 1.526 43.693 42.059 0.180 0.000 1.224 51 L HN 0.371 nan 8.230 nan 0.000 0.429 52 P HA 0.035 nan 4.420 nan 0.000 0.267 52 P C 0.524 177.889 177.300 0.109 0.000 1.200 52 P CA -0.315 62.829 63.100 0.072 0.000 0.772 52 P CB 0.585 32.312 31.700 0.045 0.000 0.855 53 R N 2.196 122.596 120.500 -0.166 0.000 2.159 53 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 53 R C 0.933 177.249 176.300 0.027 0.000 1.131 53 R CA 1.687 57.520 56.100 -0.445 0.000 0.982 53 R CB -0.834 28.907 30.300 -0.932 0.000 0.868 53 R HN 0.327 nan 8.270 nan 0.000 0.453 54 E N 1.494 121.715 120.200 0.035 0.000 2.333 54 E HA -0.139 4.211 4.350 -0.000 0.000 0.198 54 E C 1.916 178.580 176.600 0.106 0.000 1.007 54 E CA 1.671 58.113 56.400 0.069 0.000 0.845 54 E CB -0.186 29.535 29.700 0.034 0.000 0.766 54 E HN 0.657 nan 8.360 nan 0.000 0.507 55 M N -1.292 118.381 119.600 0.122 0.000 2.595 55 M HA 0.159 4.639 4.480 -0.000 0.000 0.248 55 M C -0.270 176.031 176.300 0.001 0.000 1.119 55 M CA 0.540 55.860 55.300 0.033 0.000 1.079 55 M CB 0.064 32.640 32.600 -0.040 0.000 1.472 55 M HN -0.205 nan 8.290 nan 0.000 0.501 56 F N 1.863 121.947 119.950 0.223 0.000 2.385 56 F HA 0.339 4.866 4.527 -0.000 0.000 0.336 56 F C 1.494 177.388 175.800 0.156 0.000 1.100 56 F CA -0.715 57.454 58.000 0.281 0.000 1.116 56 F CB 1.107 40.335 39.000 0.380 0.000 1.166 56 F HN -0.037 nan 8.300 nan 0.000 0.511 57 K N 0.993 121.549 120.400 0.261 0.000 2.097 57 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 57 K C -0.337 176.371 176.600 0.180 0.000 1.050 57 K CA 1.432 57.808 56.287 0.149 0.000 0.938 57 K CB 0.195 32.737 32.500 0.070 0.000 0.718 57 K HN 0.708 nan 8.250 nan 0.000 0.442 58 E N -1.135 119.212 120.200 0.246 0.000 2.314 58 E HA 0.221 4.571 4.350 -0.000 0.000 0.272 58 E C -1.935 174.820 176.600 0.258 0.000 0.884 58 E CA -0.859 55.656 56.400 0.192 0.000 0.753 58 E CB 2.000 31.760 29.700 0.100 0.000 1.213 58 E HN 0.079 nan 8.360 nan 0.000 0.432 59 Y N 1.973 122.297 120.300 0.040 0.000 2.287 59 Y HA 0.195 4.745 4.550 -0.000 0.000 0.325 59 Y C -1.764 174.115 175.900 -0.035 0.000 1.139 59 Y CA -0.641 57.439 58.100 -0.033 0.000 1.167 59 Y CB 1.230 39.675 38.460 -0.026 0.000 1.158 59 Y HN 0.433 nan 8.280 nan 0.000 0.434 60 D N 5.502 125.773 120.400 -0.215 0.000 2.389 60 D HA 0.445 5.085 4.640 -0.000 0.000 0.256 60 D C -1.783 174.368 176.300 -0.248 0.000 1.239 60 D CA -0.097 53.822 54.000 -0.134 0.000 0.925 60 D CB 1.425 42.163 40.800 -0.103 0.000 1.145 60 D HN 0.241 nan 8.370 nan 0.000 0.542 61 V N 5.185 125.008 119.914 -0.153 0.000 2.385 61 V HA 0.195 4.315 4.120 -0.000 0.000 0.277 61 V C 0.851 176.951 176.094 0.010 0.000 1.012 61 V CA -0.725 61.505 62.300 -0.117 0.000 0.832 61 V CB 1.242 33.006 31.823 -0.099 0.000 1.028 61 V HN 0.336 nan 8.190 nan 0.000 0.436 62 N N 1.967 120.663 118.700 -0.006 0.000 2.048 62 N HA -0.045 4.695 4.740 -0.000 0.000 0.193 62 N C 0.639 176.180 175.510 0.052 0.000 1.061 62 N CA 1.330 54.395 53.050 0.025 0.000 0.849 62 N CB 0.129 38.622 38.487 0.009 0.000 1.044 62 N HN 0.660 nan 8.380 nan 0.000 0.429 63 D N -0.423 120.013 120.400 0.061 0.000 2.467 63 D HA 0.123 4.763 4.640 -0.000 0.000 0.245 63 D C -0.829 175.546 176.300 0.126 0.000 1.038 63 D CA -0.553 53.497 54.000 0.084 0.000 1.038 63 D CB 1.297 42.139 40.800 0.070 0.000 1.278 63 D HN 0.072 nan 8.370 nan 0.000 0.564 64 E N 0.541 120.819 120.200 0.130 0.000 2.414 64 E HA 0.094 4.444 4.350 -0.000 0.000 0.263 64 E C -1.282 175.458 176.600 0.233 0.000 1.000 64 E CA 0.004 56.507 56.400 0.171 0.000 0.914 64 E CB 0.401 30.175 29.700 0.122 0.000 0.948 64 E HN 0.193 nan 8.360 nan 0.000 0.444 65 F N 3.926 123.963 119.950 0.145 0.000 2.477 65 F HA 0.385 4.912 4.527 -0.000 0.000 0.335 65 F C -0.860 175.099 175.800 0.265 0.000 1.130 65 F CA -0.859 57.231 58.000 0.149 0.000 0.948 65 F CB 1.219 40.253 39.000 0.057 0.000 1.154 65 F HN 0.281 nan 8.300 nan 0.000 0.439 66 K N 6.773 126.988 120.400 -0.309 0.000 2.253 66 K HA 0.232 4.552 4.320 -0.000 0.000 0.277 66 K C -1.340 175.150 176.600 -0.182 0.000 1.053 66 K CA -0.677 55.543 56.287 -0.113 0.000 0.892 66 K CB 1.095 33.539 32.500 -0.093 0.000 1.102 66 K HN 0.474 nan 8.250 nan 0.000 0.469 67 F N 2.957 122.988 119.950 0.135 0.000 2.350 67 F HA 0.402 4.929 4.527 -0.000 0.000 0.365 67 F C 0.112 176.110 175.800 0.330 0.000 1.122 67 F CA -1.352 56.840 58.000 0.320 0.000 1.139 67 F CB 0.521 39.922 39.000 0.668 0.000 1.220 67 F HN 0.501 nan 8.300 nan 0.000 0.499 68 G N 6.610 115.575 108.800 0.275 0.000 2.348 68 G HA2 0.544 4.504 3.960 -0.000 0.000 0.312 68 G HA3 0.544 4.504 3.960 -0.000 0.000 0.312 68 G C -1.605 173.301 174.900 0.010 0.000 1.126 68 G CA -0.506 44.581 45.100 -0.022 0.000 0.865 68 G HN 0.694 nan 8.290 nan 0.000 0.474 69 F N 0.141 119.947 119.950 -0.239 0.000 2.645 69 F HA 0.525 5.052 4.527 -0.000 0.000 0.310 69 F C -0.663 175.099 175.800 -0.064 0.000 1.102 69 F CA -1.788 56.115 58.000 -0.161 0.000 0.952 69 F CB 1.578 40.332 39.000 -0.410 0.000 1.326 69 F HN 0.387 nan 8.300 nan 0.000 0.456 70 N N 1.285 120.112 118.700 0.212 0.000 2.442 70 N HA 0.070 4.810 4.740 -0.000 0.000 0.265 70 N C 0.983 176.679 175.510 0.311 0.000 1.138 70 N CA 0.735 53.881 53.050 0.160 0.000 0.956 70 N CB 1.760 40.343 38.487 0.158 0.000 1.067 70 N HN 0.980 nan 8.380 nan 0.000 0.474 71 T N 1.363 116.032 114.554 0.192 0.000 2.821 71 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 71 T C 1.570 176.375 174.700 0.174 0.000 1.046 71 T CA 1.184 63.440 62.100 0.261 0.000 1.139 71 T CB -0.149 68.800 68.868 0.134 0.000 0.871 71 T HN 0.666 nan 8.240 nan 0.000 0.454 72 Q N -0.740 119.140 119.800 0.133 0.000 2.119 72 Q HA -0.142 4.198 4.340 -0.000 0.000 0.201 72 Q C 2.150 178.228 176.000 0.130 0.000 0.972 72 Q CA 1.157 57.021 55.803 0.101 0.000 0.847 72 Q CB -0.352 28.437 28.738 0.084 0.000 0.903 72 Q HN 0.664 nan 8.270 nan 0.000 0.433 73 Y N 0.552 120.879 120.300 0.044 0.000 2.133 73 Y HA -0.229 4.321 4.550 -0.000 0.000 0.287 73 Y C 1.907 177.796 175.900 -0.018 0.000 1.134 73 Y CA 1.432 59.547 58.100 0.023 0.000 1.133 73 Y CB -0.492 38.003 38.460 0.059 0.000 0.987 73 Y HN 0.267 nan 8.280 nan 0.000 0.502 74 L N 0.412 121.636 121.223 0.002 0.000 2.042 74 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 74 L C 2.596 179.342 176.870 -0.206 0.000 1.076 74 L CA 2.364 57.092 54.840 -0.187 0.000 0.749 74 L CB -0.954 40.945 42.059 -0.268 0.000 0.893 74 L HN 0.475 nan 8.230 nan 0.000 0.432 75 M N -0.819 118.724 119.600 -0.095 0.000 2.082 75 M HA -0.320 4.160 4.480 -0.000 0.000 0.258 75 M C 2.178 178.400 176.300 -0.129 0.000 1.069 75 M CA 2.082 57.329 55.300 -0.089 0.000 1.102 75 M CB -0.173 32.408 32.600 -0.031 0.000 1.336 75 M HN 0.158 nan 8.290 nan 0.000 0.404 76 K N 0.286 120.599 120.400 -0.145 0.000 2.097 76 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 76 K C 1.779 178.220 176.600 -0.267 0.000 1.049 76 K CA 1.732 57.925 56.287 -0.156 0.000 0.933 76 K CB -0.324 32.108 32.500 -0.113 0.000 0.717 76 K HN 0.435 nan 8.250 nan 0.000 0.442 77 I N 0.925 121.215 120.570 -0.467 0.000 2.179 77 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 77 I C 1.999 177.904 176.117 -0.354 0.000 1.088 77 I CA 1.237 62.137 61.300 -0.666 0.000 1.357 77 I CB -0.204 37.207 38.000 -0.981 0.000 1.051 77 I HN 0.113 nan 8.210 nan 0.000 0.409 78 L N 0.282 121.354 121.223 -0.250 0.000 2.275 78 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 78 L C 2.198 179.016 176.870 -0.087 0.000 1.119 78 L CA 1.164 55.924 54.840 -0.134 0.000 0.790 78 L CB -0.494 41.498 42.059 -0.112 0.000 0.919 78 L HN 0.195 nan 8.230 nan 0.000 0.443 79 K N -0.109 120.234 120.400 -0.094 0.000 2.459 79 K HA -0.044 4.276 4.320 -0.000 0.000 0.193 79 K C 1.982 178.561 176.600 -0.035 0.000 1.030 79 K CA 0.716 56.969 56.287 -0.057 0.000 1.026 79 K CB 0.151 32.618 32.500 -0.055 0.000 0.809 79 K HN 0.295 nan 8.250 nan 0.000 0.504 80 V N -1.049 118.846 119.914 -0.032 0.000 2.594 80 V HA -0.054 4.066 4.120 -0.000 0.000 0.253 80 V C 0.986 177.089 176.094 0.016 0.000 1.069 80 V CA 0.979 63.285 62.300 0.010 0.000 1.082 80 V CB -0.846 31.012 31.823 0.058 0.000 0.680 80 V HN 0.100 nan 8.190 nan 0.000 0.469 81 A N 0.206 123.031 122.820 0.009 0.000 2.302 81 A HA 0.567 4.887 4.320 -0.000 0.000 0.295 81 A C 0.880 178.464 177.584 0.001 0.000 1.235 81 A CA -0.378 51.666 52.037 0.011 0.000 0.876 81 A CB 0.578 19.587 19.000 0.014 0.000 1.133 81 A HN 0.519 nan 8.150 nan 0.000 0.533 82 K N 1.296 121.697 120.400 0.002 0.000 2.352 82 K HA 0.123 4.443 4.320 -0.000 0.000 0.194 82 K C 0.678 177.276 176.600 -0.003 0.000 1.038 82 K CA 0.608 56.893 56.287 -0.003 0.000 1.023 82 K CB 0.435 32.934 32.500 -0.002 0.000 0.840 82 K HN 0.711 nan 8.250 nan 0.000 0.519 83 R N 0.542 121.041 120.500 -0.001 0.000 2.923 83 R HA 0.291 4.631 4.340 -0.000 0.000 0.252 83 R C -0.652 175.645 176.300 -0.004 0.000 1.130 83 R CA -1.008 55.090 56.100 -0.004 0.000 1.043 83 R CB 0.877 31.174 30.300 -0.004 0.000 1.205 83 R HN -0.162 nan 8.270 nan 0.000 0.495 84 K N 1.904 122.298 120.400 -0.010 0.000 2.436 84 K HA -0.019 4.301 4.320 -0.000 0.000 0.282 84 K C -0.920 175.671 176.600 -0.015 0.000 1.044 84 K CA 0.883 57.160 56.287 -0.016 0.000 1.028 84 K CB 0.333 32.816 32.500 -0.028 0.000 0.919 84 K HN 0.441 nan 8.250 nan 0.000 0.474 85 E N 2.210 122.405 120.200 -0.009 0.000 2.343 85 E HA 0.318 4.668 4.350 -0.000 0.000 0.278 85 E C -1.268 175.334 176.600 0.003 0.000 0.910 85 E CA -1.010 55.389 56.400 -0.002 0.000 0.757 85 E CB 1.860 31.568 29.700 0.013 0.000 1.218 85 E HN 0.698 nan 8.360 nan 0.000 0.435 86 A N 2.596 125.416 122.820 -0.000 0.000 2.366 86 A HA 0.512 4.832 4.320 -0.000 0.000 0.249 86 A C -0.281 177.339 177.584 0.059 0.000 1.084 86 A CA -0.152 51.892 52.037 0.013 0.000 0.794 86 A CB 0.314 19.317 19.000 0.005 0.000 1.034 86 A HN 0.639 nan 8.150 nan 0.000 0.491 87 I N 0.076 120.711 120.570 0.107 0.000 2.509 87 I HA 0.496 4.666 4.170 -0.000 0.000 0.293 87 I C -0.390 175.807 176.117 0.133 0.000 1.020 87 I CA -0.410 60.963 61.300 0.121 0.000 1.088 87 I CB 1.546 39.630 38.000 0.141 0.000 1.267 87 I HN 0.826 nan 8.210 nan 0.000 0.430 88 E N 7.621 127.871 120.200 0.083 0.000 2.171 88 E HA 0.548 4.898 4.350 -0.000 0.000 0.271 88 E C -1.542 175.062 176.600 0.008 0.000 0.916 88 E CA -0.703 55.727 56.400 0.049 0.000 0.774 88 E CB 1.571 31.277 29.700 0.009 0.000 1.128 88 E HN 0.596 nan 8.360 nan 0.000 0.403 89 I N 3.410 123.959 120.570 -0.036 0.000 2.406 89 I HA 0.627 4.797 4.170 -0.000 0.000 0.290 89 I C -0.404 175.512 176.117 -0.335 0.000 0.999 89 I CA -0.579 60.622 61.300 -0.165 0.000 1.124 89 I CB 1.804 39.742 38.000 -0.104 0.000 1.289 89 I HN 0.548 nan 8.210 nan 0.000 0.441 90 A N 4.132 126.729 122.820 -0.371 0.000 2.556 90 A HA 0.895 5.215 4.320 -0.000 0.000 0.294 90 A C -0.990 176.304 177.584 -0.482 0.000 1.091 90 A CA -0.623 51.158 52.037 -0.426 0.000 0.704 90 A CB 2.225 21.061 19.000 -0.274 0.000 1.300 90 A HN 0.546 nan 8.150 nan 0.000 0.406 91 S N -0.523 114.851 115.700 -0.543 0.000 2.566 91 S HA 0.523 4.993 4.470 -0.000 0.000 0.273 91 S C -0.711 173.691 174.600 -0.330 0.000 1.157 91 S CA -0.302 57.616 58.200 -0.469 0.000 0.938 91 S CB 1.349 64.067 63.200 -0.804 0.000 1.087 91 S HN 0.596 nan 8.310 nan 0.000 0.474 92 E N 1.638 121.730 120.200 -0.179 0.000 2.489 92 E HA 0.276 4.626 4.350 -0.000 0.000 0.204 92 E C -0.298 176.274 176.600 -0.047 0.000 1.006 92 E CA 0.064 56.397 56.400 -0.111 0.000 0.936 92 E CB 1.009 30.657 29.700 -0.087 0.000 1.002 92 E HN 0.578 nan 8.360 nan 0.000 0.488 93 S N -0.198 115.494 115.700 -0.013 0.000 2.540 93 S HA 0.348 4.818 4.470 -0.000 0.000 0.275 93 S C -2.358 172.321 174.600 0.132 0.000 1.123 93 S CA -1.496 56.732 58.200 0.046 0.000 0.907 93 S CB 1.998 65.216 63.200 0.030 0.000 1.081 93 S HN -0.217 nan 8.310 nan 0.000 0.476 94 P HA -0.084 nan 4.420 nan 0.000 0.225 94 P C 0.695 178.088 177.300 0.155 0.000 1.148 94 P CA 1.179 64.410 63.100 0.219 0.000 0.779 94 P CB -0.107 31.659 31.700 0.109 0.000 0.780 95 D N -1.313 119.153 120.400 0.111 0.000 2.355 95 D HA 0.012 4.652 4.640 -0.000 0.000 0.218 95 D C -0.023 176.343 176.300 0.109 0.000 1.004 95 D CA 0.251 54.307 54.000 0.093 0.000 0.880 95 D CB -0.133 40.704 40.800 0.062 0.000 0.911 95 D HN -0.036 nan 8.370 nan 0.000 0.528 96 S N -0.663 115.105 115.700 0.115 0.000 2.547 96 S HA 0.573 5.043 4.470 -0.000 0.000 0.281 96 S C -0.909 173.711 174.600 0.034 0.000 1.118 96 S CA -0.762 57.484 58.200 0.077 0.000 0.947 96 S CB 2.640 65.864 63.200 0.039 0.000 1.053 96 S HN 0.025 nan 8.310 nan 0.000 0.482 97 V N 3.912 123.809 119.914 -0.028 0.000 2.588 97 V HA 0.532 4.652 4.120 -0.000 0.000 0.304 97 V C -0.977 175.021 176.094 -0.161 0.000 1.042 97 V CA -0.754 61.417 62.300 -0.215 0.000 0.877 97 V CB 1.712 33.194 31.823 -0.568 0.000 0.996 97 V HN 0.725 nan 8.190 nan 0.000 0.425 98 I N 5.659 126.119 120.570 -0.183 0.000 2.354 98 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 98 I C -0.212 175.848 176.117 -0.095 0.000 0.989 98 I CA -0.558 60.685 61.300 -0.094 0.000 1.188 98 I CB 1.403 39.343 38.000 -0.099 0.000 1.342 98 I HN 0.447 nan 8.210 nan 0.000 0.457 99 I N 6.266 126.844 120.570 0.012 0.000 2.465 99 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 99 I C -0.463 175.734 176.117 0.134 0.000 1.014 99 I CA -0.463 60.867 61.300 0.050 0.000 1.093 99 I CB 1.720 39.759 38.000 0.066 0.000 1.267 99 I HN 0.471 nan 8.210 nan 0.000 0.431 100 N N 6.598 125.347 118.700 0.083 0.000 2.372 100 N HA 0.511 5.251 4.740 -0.000 0.000 0.285 100 N C -1.140 174.428 175.510 0.098 0.000 1.008 100 N CA -0.561 52.538 53.050 0.082 0.000 0.880 100 N CB 1.904 40.406 38.487 0.024 0.000 1.239 100 N HN 0.329 nan 8.380 nan 0.000 0.484 101 I N 3.119 123.765 120.570 0.127 0.000 2.328 101 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 101 I C -0.214 175.941 176.117 0.062 0.000 1.012 101 I CA -0.358 61.003 61.300 0.102 0.000 1.195 101 I CB 0.477 38.559 38.000 0.135 0.000 1.350 101 I HN 0.511 nan 8.210 nan 0.000 0.464 102 I N 6.233 126.828 120.570 0.041 0.000 2.316 102 I HA 0.369 4.539 4.170 -0.000 0.000 0.286 102 I C 0.922 177.048 176.117 0.015 0.000 1.107 102 I CA 0.063 61.376 61.300 0.021 0.000 1.219 102 I CB 0.916 38.925 38.000 0.015 0.000 1.455 102 I HN 0.683 nan 8.210 nan 0.000 0.498 103 G N 2.075 110.883 108.800 0.014 0.000 3.135 103 G HA2 0.216 4.176 3.960 -0.000 0.000 0.159 103 G HA3 0.216 4.176 3.960 -0.000 0.000 0.159 103 G C 0.975 175.877 174.900 0.003 0.000 1.244 103 G CA 0.320 45.425 45.100 0.009 0.000 0.965 103 G HN 0.434 nan 8.290 nan 0.000 0.599 104 S N -0.798 114.903 115.700 0.002 0.000 2.400 104 S HA -0.040 4.430 4.470 -0.000 0.000 0.232 104 S C 1.216 175.813 174.600 -0.004 0.000 1.025 104 S CA 1.763 59.962 58.200 -0.002 0.000 0.993 104 S CB -0.866 62.334 63.200 -0.001 0.000 0.808 104 S HN 1.065 nan 8.310 nan 0.000 0.478 105 T N 0.464 115.016 114.554 -0.003 0.000 2.885 105 T HA 0.478 4.828 4.350 -0.000 0.000 0.285 105 T C -0.738 173.956 174.700 -0.009 0.000 1.019 105 T CA -1.015 61.079 62.100 -0.011 0.000 1.010 105 T CB 1.360 70.219 68.868 -0.016 0.000 1.022 105 T HN 0.110 nan 8.240 nan 0.000 0.466 106 N N 2.119 120.808 118.700 -0.019 0.000 2.439 106 N HA 0.140 4.880 4.740 -0.000 0.000 0.243 106 N C -0.566 174.916 175.510 -0.047 0.000 1.088 106 N CA -0.450 52.588 53.050 -0.020 0.000 0.940 106 N CB 0.155 38.629 38.487 -0.023 0.000 1.180 106 N HN 0.528 nan 8.380 nan 0.000 0.505 107 R N 2.360 122.840 120.500 -0.034 0.000 2.221 107 R HA 0.228 4.568 4.340 -0.000 0.000 0.327 107 R C -0.199 175.995 176.300 -0.178 0.000 1.033 107 R CA -0.452 55.572 56.100 -0.126 0.000 0.887 107 R CB 1.341 31.623 30.300 -0.031 0.000 1.057 107 R HN 0.541 nan 8.270 nan 0.000 0.455 108 E N 3.208 123.188 120.200 -0.366 0.000 2.212 108 E HA 0.364 4.714 4.350 -0.000 0.000 0.268 108 E C -1.357 174.909 176.600 -0.557 0.000 0.902 108 E CA -0.713 55.532 56.400 -0.259 0.000 0.779 108 E CB 1.011 30.627 29.700 -0.140 0.000 1.172 108 E HN 0.308 nan 8.360 nan 0.000 0.409 109 F N 2.835 122.777 119.950 -0.014 0.000 2.507 109 F HA 0.288 4.815 4.527 -0.000 0.000 0.328 109 F C 0.180 175.990 175.800 0.016 0.000 1.136 109 F CA -1.048 56.959 58.000 0.012 0.000 0.930 109 F CB 1.468 40.465 39.000 -0.005 0.000 1.166 109 F HN 0.298 nan 8.300 nan 0.000 0.436 110 N N 3.696 122.492 118.700 0.161 0.000 2.500 110 N HA 0.346 5.086 4.740 -0.000 0.000 0.236 110 N C -1.226 174.382 175.510 0.164 0.000 1.022 110 N CA -0.254 52.861 53.050 0.108 0.000 0.935 110 N CB 0.950 39.468 38.487 0.050 0.000 1.147 110 N HN 0.455 nan 8.380 nan 0.000 0.512 111 V N 1.839 121.858 119.914 0.176 0.000 2.532 111 V HA 0.616 4.736 4.120 -0.000 0.000 0.295 111 V C 0.499 176.708 176.094 0.191 0.000 1.041 111 V CA -1.212 61.239 62.300 0.251 0.000 0.926 111 V CB 1.235 33.280 31.823 0.371 0.000 0.992 111 V HN 0.524 nan 8.190 nan 0.000 0.457 112 R N 3.705 124.312 120.500 0.178 0.000 2.421 112 R HA 0.190 4.530 4.340 -0.000 0.000 0.305 112 R C 0.063 176.493 176.300 0.216 0.000 1.039 112 R CA 0.394 56.584 56.100 0.148 0.000 1.003 112 R CB -0.259 30.100 30.300 0.097 0.000 0.959 112 R HN 0.955 nan 8.270 nan 0.000 0.427 113 N N 4.361 123.189 118.700 0.213 0.000 2.452 113 N HA 0.089 4.829 4.740 -0.000 0.000 0.266 113 N C -0.936 174.687 175.510 0.188 0.000 1.175 113 N CA -0.005 53.214 53.050 0.282 0.000 0.945 113 N CB 0.416 39.049 38.487 0.242 0.000 1.063 113 N HN 0.505 nan 8.380 nan 0.000 0.472 114 L N 2.434 123.776 121.223 0.198 0.000 2.334 114 L HA 0.318 4.658 4.340 -0.000 0.000 0.277 114 L C 0.447 177.343 176.870 0.044 0.000 1.075 114 L CA -0.764 54.132 54.840 0.092 0.000 0.804 114 L CB 0.924 43.020 42.059 0.062 0.000 1.174 114 L HN 0.346 nan 8.230 nan 0.000 0.438 115 E N 3.509 123.717 120.200 0.013 0.000 2.089 115 E HA 0.311 4.661 4.350 -0.000 0.000 0.284 115 E C -0.768 175.817 176.600 -0.024 0.000 1.023 115 E CA -0.321 56.071 56.400 -0.012 0.000 0.819 115 E CB 1.876 31.569 29.700 -0.011 0.000 1.076 115 E HN 0.172 nan 8.360 nan 0.000 0.396 116 V N 2.340 122.228 119.914 -0.044 0.000 2.459 116 V HA 0.192 4.312 4.120 -0.000 0.000 0.295 116 V C 0.403 176.466 176.094 -0.051 0.000 1.029 116 V CA -0.685 61.577 62.300 -0.063 0.000 0.874 116 V CB 2.015 33.767 31.823 -0.118 0.000 0.985 116 V HN 0.532 nan 8.190 nan 0.000 0.438 117 S N 3.996 119.673 115.700 -0.039 0.000 2.499 117 S HA 0.307 4.777 4.470 -0.000 0.000 0.275 117 S C -0.098 174.485 174.600 -0.029 0.000 1.257 117 S CA -0.390 57.794 58.200 -0.026 0.000 1.050 117 S CB 0.227 63.418 63.200 -0.014 0.000 0.937 117 S HN 0.753 nan 8.310 nan 0.000 0.490 118 E N 2.339 122.522 120.200 -0.028 0.000 2.204 118 E HA 0.239 4.589 4.350 -0.000 0.000 0.276 118 E C -0.342 176.243 176.600 -0.023 0.000 0.974 118 E CA -0.832 55.548 56.400 -0.032 0.000 0.815 118 E CB 0.785 30.465 29.700 -0.034 0.000 1.119 118 E HN 0.476 nan 8.360 nan 0.000 0.393 119 Q N 1.977 121.758 119.800 -0.031 0.000 2.293 119 Q HA 0.082 4.422 4.340 -0.000 0.000 0.251 119 Q C -0.505 175.474 176.000 -0.035 0.000 0.930 119 Q CA -0.007 55.776 55.803 -0.032 0.000 0.893 119 Q CB 0.971 29.670 28.738 -0.064 0.000 1.215 119 Q HN 0.506 nan 8.270 nan 0.000 0.425 120 E N 2.915 123.100 120.200 -0.025 0.000 2.299 120 E HA 0.203 4.553 4.350 -0.000 0.000 0.272 120 E C -0.206 176.373 176.600 -0.034 0.000 1.043 120 E CA 0.127 56.514 56.400 -0.023 0.000 0.895 120 E CB 0.543 30.235 29.700 -0.015 0.000 1.011 120 E HN 0.367 nan 8.360 nan 0.000 0.432 121 I N 5.229 125.778 120.570 -0.035 0.000 2.354 121 I HA 0.253 4.423 4.170 -0.000 0.000 0.286 121 I C -1.759 174.339 176.117 -0.031 0.000 1.007 121 I CA -2.143 59.131 61.300 -0.043 0.000 1.167 121 I CB 0.920 38.889 38.000 -0.051 0.000 1.320 121 I HN 0.354 nan 8.210 nan 0.000 0.458 122 P HA 0.194 nan 4.420 nan 0.000 0.277 122 P C -0.438 176.847 177.300 -0.025 0.000 1.240 122 P CA -0.459 62.626 63.100 -0.025 0.000 0.798 122 P CB 1.121 32.806 31.700 -0.025 0.000 0.979 123 E N 1.655 121.842 120.200 -0.021 0.000 2.238 123 E HA 0.112 4.462 4.350 -0.000 0.000 0.264 123 E C -0.169 176.415 176.600 -0.027 0.000 1.136 123 E CA -0.281 56.108 56.400 -0.020 0.000 0.929 123 E CB -0.228 29.462 29.700 -0.016 0.000 1.010 123 E HN 0.326 nan 8.360 nan 0.000 0.440 124 I N 4.878 125.432 120.570 -0.026 0.000 2.517 124 I HA -0.019 4.151 4.170 -0.000 0.000 0.285 124 I C -0.132 175.960 176.117 -0.041 0.000 1.106 124 I CA 0.402 61.680 61.300 -0.037 0.000 1.402 124 I CB 0.363 38.345 38.000 -0.030 0.000 1.399 124 I HN 0.502 nan 8.210 nan 0.000 0.535 125 N N 7.166 125.828 118.700 -0.063 0.000 2.483 125 N HA 0.580 5.320 4.740 -0.000 0.000 0.267 125 N C -1.250 174.181 175.510 -0.132 0.000 0.998 125 N CA -0.572 52.432 53.050 -0.076 0.000 0.918 125 N CB 1.871 40.319 38.487 -0.065 0.000 1.215 125 N HN 0.348 nan 8.380 nan 0.000 0.500 126 L N 1.742 122.853 121.223 -0.186 0.000 2.370 126 L HA 0.391 4.731 4.340 -0.000 0.000 0.266 126 L C -0.749 175.865 176.870 -0.426 0.000 1.002 126 L CA -0.635 53.977 54.840 -0.379 0.000 0.818 126 L CB 1.993 43.661 42.059 -0.652 0.000 1.325 126 L HN 0.489 nan 8.230 nan 0.000 0.418 127 Q N 2.538 122.083 119.800 -0.426 0.000 2.325 127 Q HA 0.491 4.831 4.340 -0.000 0.000 0.262 127 Q C -1.618 174.124 176.000 -0.430 0.000 0.968 127 Q CA -0.474 55.141 55.803 -0.312 0.000 0.877 127 Q CB 1.199 29.834 28.738 -0.172 0.000 1.253 127 Q HN 0.378 nan 8.270 nan 0.000 0.448 128 F N 1.548 121.429 119.950 -0.115 0.000 2.408 128 F HA 0.258 4.785 4.527 -0.000 0.000 0.325 128 F C 0.959 176.635 175.800 -0.206 0.000 1.082 128 F CA -0.600 57.310 58.000 -0.150 0.000 1.032 128 F CB 1.182 40.086 39.000 -0.160 0.000 1.259 128 F HN 0.611 nan 8.300 nan 0.000 0.503 129 D N 0.342 120.700 120.400 -0.070 0.000 2.301 129 D HA 0.146 4.786 4.640 -0.000 0.000 0.206 129 D C 0.291 176.363 176.300 -0.379 0.000 0.979 129 D CA 1.268 55.121 54.000 -0.245 0.000 0.874 129 D CB 0.614 41.246 40.800 -0.280 0.000 0.968 129 D HN 0.028 nan 8.370 nan 0.000 0.510 130 I N 0.332 120.629 120.570 -0.455 0.000 2.686 130 I HA 0.268 4.438 4.170 -0.000 0.000 0.295 130 I C -0.582 175.309 176.117 -0.376 0.000 1.114 130 I CA -0.412 60.595 61.300 -0.487 0.000 1.038 130 I CB 2.242 39.774 38.000 -0.781 0.000 1.238 130 I HN -0.332 nan 8.210 nan 0.000 0.420 131 S N 3.227 118.801 115.700 -0.209 0.000 2.548 131 S HA 0.940 5.410 4.470 -0.000 0.000 0.286 131 S C -0.669 173.884 174.600 -0.078 0.000 1.098 131 S CA -0.649 57.448 58.200 -0.172 0.000 0.930 131 S CB 2.705 65.795 63.200 -0.183 0.000 1.070 131 S HN 0.828 nan 8.310 nan 0.000 0.480 132 A N 1.360 124.140 122.820 -0.067 0.000 2.574 132 A HA 0.773 5.093 4.320 -0.000 0.000 0.297 132 A C -0.872 176.665 177.584 -0.079 0.000 1.062 132 A CA -0.727 51.288 52.037 -0.036 0.000 0.686 132 A CB 1.424 20.434 19.000 0.016 0.000 1.285 132 A HN 0.552 nan 8.150 nan 0.000 0.403 133 T N 2.653 117.176 114.554 -0.052 0.000 2.756 133 T HA 0.588 4.938 4.350 -0.000 0.000 0.290 133 T C 0.039 174.764 174.700 0.042 0.000 0.985 133 T CA 0.012 62.090 62.100 -0.037 0.000 0.955 133 T CB -0.213 68.627 68.868 -0.047 0.000 0.930 133 T HN 0.749 nan 8.240 nan 0.000 0.451 134 I N -0.222 120.356 120.570 0.013 0.000 2.846 134 I HA 0.729 4.899 4.170 -0.000 0.000 0.307 134 I C 0.293 176.455 176.117 0.075 0.000 1.053 134 I CA -1.161 60.129 61.300 -0.016 0.000 1.050 134 I CB 1.994 39.620 38.000 -0.622 0.000 1.239 134 I HN 0.439 nan 8.210 nan 0.000 0.439 135 S N 2.196 117.968 115.700 0.121 0.000 2.596 135 S HA -0.008 4.462 4.470 -0.000 0.000 0.298 135 S C 1.387 175.980 174.600 -0.012 0.000 1.255 135 S CA 0.258 58.380 58.200 -0.130 0.000 1.083 135 S CB 0.289 63.561 63.200 0.120 0.000 0.837 135 S HN 0.907 nan 8.310 nan 0.000 0.499 136 S N 3.621 119.245 115.700 -0.127 0.000 2.402 136 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 136 S C 1.243 175.926 174.600 0.139 0.000 1.021 136 S CA 1.057 59.297 58.200 0.066 0.000 0.974 136 S CB -0.418 62.819 63.200 0.063 0.000 0.800 136 S HN 0.785 nan 8.310 nan 0.000 0.484 137 D N 2.201 122.634 120.400 0.055 0.000 2.097 137 D HA 0.020 4.660 4.640 -0.000 0.000 0.195 137 D C 2.200 178.572 176.300 0.121 0.000 0.989 137 D CA 1.503 55.541 54.000 0.064 0.000 0.827 137 D CB -1.043 39.766 40.800 0.015 0.000 0.966 137 D HN 0.545 nan 8.370 nan 0.000 0.456 138 G N -0.232 108.688 108.800 0.201 0.000 2.418 138 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 138 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 138 G C 1.579 176.730 174.900 0.419 0.000 1.158 138 G CA 0.343 45.606 45.100 0.272 0.000 0.771 138 G HN 0.285 nan 8.290 nan 0.000 0.545 139 F N 1.476 121.632 119.950 0.343 0.000 2.102 139 F HA 0.006 4.533 4.527 -0.000 0.000 0.298 139 F C 2.672 178.554 175.800 0.137 0.000 1.105 139 F CA 2.120 60.261 58.000 0.235 0.000 1.239 139 F CB -0.034 39.000 39.000 0.057 0.000 0.991 139 F HN 0.098 nan 8.300 nan 0.000 0.474 140 K N 0.058 120.535 120.400 0.129 0.000 2.032 140 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 140 K C 2.208 178.772 176.600 -0.059 0.000 1.048 140 K CA 1.956 58.241 56.287 -0.003 0.000 0.927 140 K CB -0.490 32.046 32.500 0.061 0.000 0.712 140 K HN 0.279 nan 8.250 nan 0.000 0.441 141 S N 0.568 116.263 115.700 -0.008 0.000 2.365 141 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 141 S C 2.045 176.613 174.600 -0.053 0.000 1.039 141 S CA 1.407 59.593 58.200 -0.024 0.000 1.033 141 S CB -0.371 62.824 63.200 -0.008 0.000 0.887 141 S HN 0.572 nan 8.310 nan 0.000 0.447 142 A N 1.518 124.304 122.820 -0.057 0.000 1.877 142 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 142 A C 2.011 179.518 177.584 -0.129 0.000 1.186 142 A CA 1.215 53.211 52.037 -0.069 0.000 0.620 142 A CB -0.568 18.432 19.000 0.000 0.000 0.822 142 A HN 0.406 nan 8.150 nan 0.000 0.443 143 I N -0.284 120.134 120.570 -0.253 0.000 2.252 143 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 143 I C 2.736 178.774 176.117 -0.131 0.000 1.102 143 I CA 1.762 62.912 61.300 -0.250 0.000 1.385 143 I CB -1.412 36.319 38.000 -0.448 0.000 1.064 143 I HN 0.392 nan 8.210 nan 0.000 0.414 144 S N 0.389 116.021 115.700 -0.113 0.000 2.348 144 S HA -0.189 4.281 4.470 -0.000 0.000 0.221 144 S C 1.941 176.512 174.600 -0.050 0.000 1.033 144 S CA 1.341 59.501 58.200 -0.067 0.000 1.010 144 S CB -0.044 63.123 63.200 -0.054 0.000 0.891 144 S HN 0.332 nan 8.310 nan 0.000 0.442 145 E N 0.686 120.857 120.200 -0.049 0.000 2.058 145 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 145 E C 2.298 178.881 176.600 -0.029 0.000 0.997 145 E CA 1.244 57.623 56.400 -0.035 0.000 0.801 145 E CB -0.856 28.824 29.700 -0.033 0.000 0.746 145 E HN 0.435 nan 8.360 nan 0.000 0.450 146 V N 1.855 121.750 119.914 -0.033 0.000 2.343 146 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 146 V C 2.527 178.613 176.094 -0.013 0.000 1.051 146 V CA 2.005 64.293 62.300 -0.019 0.000 1.036 146 V CB -0.830 30.983 31.823 -0.017 0.000 0.654 146 V HN 0.334 nan 8.190 nan 0.000 0.451 147 S N 0.723 116.411 115.700 -0.020 0.000 2.469 147 S HA -0.195 4.275 4.470 -0.000 0.000 0.238 147 S C 1.874 176.469 174.600 -0.009 0.000 0.998 147 S CA 1.619 59.814 58.200 -0.010 0.000 0.957 147 S CB -0.831 62.360 63.200 -0.016 0.000 0.764 147 S HN 0.783 nan 8.310 nan 0.000 0.514 148 T N -0.846 113.700 114.554 -0.013 0.000 3.113 148 T HA 0.169 4.519 4.350 -0.000 0.000 0.256 148 T C 1.428 176.124 174.700 -0.006 0.000 1.131 148 T CA 0.610 62.704 62.100 -0.011 0.000 1.074 148 T CB -0.112 68.748 68.868 -0.014 0.000 0.944 148 T HN 0.728 nan 8.240 nan 0.000 0.516 149 V N -3.797 116.115 119.914 -0.003 0.000 3.497 149 V HA 0.500 4.620 4.120 -0.000 0.000 0.272 149 V C 0.390 176.487 176.094 0.005 0.000 1.474 149 V CA 0.184 62.484 62.300 0.000 0.000 1.025 149 V CB 0.377 32.200 31.823 -0.001 0.000 0.820 149 V HN 0.423 nan 8.190 nan 0.000 0.437 150 T N -0.189 114.370 114.554 0.008 0.000 2.889 150 T HA 0.380 4.730 4.350 -0.000 0.000 0.315 150 T C -0.577 174.137 174.700 0.024 0.000 1.291 150 T CA 0.381 62.490 62.100 0.015 0.000 1.028 150 T CB 2.030 70.907 68.868 0.015 0.000 1.235 150 T HN 0.253 nan 8.240 nan 0.000 0.491 151 D N 1.801 122.221 120.400 0.033 0.000 2.349 151 D HA 0.116 4.756 4.640 -0.000 0.000 0.224 151 D C -0.016 176.321 176.300 0.061 0.000 1.029 151 D CA 0.302 54.334 54.000 0.054 0.000 0.879 151 D CB 0.175 41.014 40.800 0.065 0.000 0.906 151 D HN 0.325 nan 8.370 nan 0.000 0.528 152 N N 0.694 119.419 118.700 0.042 0.000 2.609 152 N HA 0.146 4.886 4.740 -0.000 0.000 0.234 152 N C -1.216 174.317 175.510 0.039 0.000 1.001 152 N CA -0.273 52.798 53.050 0.036 0.000 0.926 152 N CB 1.856 40.354 38.487 0.018 0.000 1.130 152 N HN -0.044 nan 8.380 nan 0.000 0.510 153 V N 2.909 122.860 119.914 0.061 0.000 2.427 153 V HA 0.412 4.532 4.120 -0.000 0.000 0.286 153 V C -0.413 175.728 176.094 0.078 0.000 1.034 153 V CA -0.561 61.777 62.300 0.064 0.000 0.893 153 V CB 1.634 33.497 31.823 0.066 0.000 0.982 153 V HN 0.234 nan 8.190 nan 0.000 0.452 154 V N 7.275 127.226 119.914 0.062 0.000 2.394 154 V HA 0.448 4.568 4.120 -0.000 0.000 0.282 154 V C -0.151 175.985 176.094 0.070 0.000 1.031 154 V CA -0.455 61.880 62.300 0.058 0.000 0.881 154 V CB 1.640 33.493 31.823 0.051 0.000 0.982 154 V HN 0.667 nan 8.190 nan 0.000 0.451 155 V N 4.570 124.515 119.914 0.051 0.000 2.398 155 V HA 0.474 4.594 4.120 -0.000 0.000 0.286 155 V C -0.089 175.977 176.094 -0.045 0.000 1.026 155 V CA -0.531 61.708 62.300 -0.102 0.000 0.868 155 V CB 1.547 33.110 31.823 -0.433 0.000 0.982 155 V HN 0.943 nan 8.190 nan 0.000 0.443 156 E N 2.706 122.957 120.200 0.085 0.000 2.199 156 E HA 0.661 5.011 4.350 -0.000 0.000 0.265 156 E C -0.232 176.557 176.600 0.315 0.000 0.882 156 E CA -0.538 55.983 56.400 0.202 0.000 0.759 156 E CB 1.953 31.773 29.700 0.201 0.000 1.148 156 E HN 0.853 nan 8.360 nan 0.000 0.412 157 G N 3.895 112.891 108.800 0.327 0.000 2.502 157 G HA2 0.344 4.304 3.960 -0.000 0.000 0.311 157 G HA3 0.344 4.304 3.960 -0.000 0.000 0.311 157 G C -0.796 174.105 174.900 0.001 0.000 1.270 157 G CA -0.331 44.928 45.100 0.264 0.000 0.948 157 G HN 0.518 nan 8.290 nan 0.000 0.487 158 H N 1.444 120.702 119.070 0.313 0.000 2.693 158 H HA 0.249 4.805 4.556 -0.000 0.000 0.348 158 H C 0.641 176.073 175.328 0.173 0.000 1.222 158 H CA -0.529 55.680 56.048 0.269 0.000 1.270 158 H CB 2.113 31.962 29.762 0.145 0.000 1.798 158 H HN 0.487 nan 8.280 nan 0.000 0.592 159 E N 0.407 120.542 120.200 -0.108 0.000 2.171 159 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 159 E C 0.641 177.160 176.600 -0.134 0.000 0.997 159 E CA 1.928 58.006 56.400 -0.536 0.000 0.810 159 E CB 0.055 29.428 29.700 -0.545 0.000 0.738 159 E HN 0.561 nan 8.360 nan 0.000 0.467 160 D N -1.366 119.040 120.400 0.009 0.000 2.527 160 D HA 0.055 4.695 4.640 -0.000 0.000 0.224 160 D C 0.002 176.365 176.300 0.106 0.000 1.217 160 D CA -0.312 53.710 54.000 0.037 0.000 0.819 160 D CB 0.127 40.928 40.800 0.001 0.000 1.061 160 D HN 0.176 nan 8.370 nan 0.000 0.515 161 R N -0.743 119.867 120.500 0.183 0.000 2.687 161 R HA 0.471 4.811 4.340 -0.000 0.000 0.265 161 R C -1.778 174.713 176.300 0.319 0.000 1.048 161 R CA -0.860 55.377 56.100 0.228 0.000 0.884 161 R CB 0.494 30.902 30.300 0.180 0.000 1.258 161 R HN -0.186 nan 8.270 nan 0.000 0.469 162 I N 2.925 123.708 120.570 0.354 0.000 2.441 162 I HA 0.458 4.628 4.170 -0.000 0.000 0.295 162 I C -0.161 176.226 176.117 0.450 0.000 0.994 162 I CA -1.015 60.523 61.300 0.398 0.000 1.144 162 I CB 1.573 39.762 38.000 0.316 0.000 1.314 162 I HN 0.536 nan 8.210 nan 0.000 0.445 163 L N 6.396 127.840 121.223 0.368 0.000 2.346 163 L HA 0.624 4.964 4.340 -0.000 0.000 0.276 163 L C -0.458 176.561 176.870 0.249 0.000 1.006 163 L CA -0.607 54.403 54.840 0.284 0.000 0.817 163 L CB 2.496 44.696 42.059 0.235 0.000 1.272 163 L HN 0.366 nan 8.230 nan 0.000 0.421 164 I N 3.801 124.505 120.570 0.223 0.000 2.433 164 I HA 0.472 4.642 4.170 -0.000 0.000 0.292 164 I C -0.453 175.719 176.117 0.092 0.000 1.001 164 I CA -0.538 60.861 61.300 0.165 0.000 1.119 164 I CB 1.795 39.924 38.000 0.215 0.000 1.289 164 I HN 0.658 nan 8.210 nan 0.000 0.438 165 K N 4.497 124.940 120.400 0.072 0.000 2.522 165 K HA 0.791 5.111 4.320 -0.000 0.000 0.275 165 K C -1.346 175.276 176.600 0.037 0.000 1.006 165 K CA -0.929 55.386 56.287 0.047 0.000 0.890 165 K CB 1.876 34.405 32.500 0.049 0.000 1.475 165 K HN 0.463 nan 8.250 nan 0.000 0.441 166 A N 0.942 123.777 122.820 0.025 0.000 2.409 166 A HA 0.171 4.491 4.320 -0.000 0.000 0.262 166 A C -0.040 177.558 177.584 0.024 0.000 1.113 166 A CA -0.181 51.868 52.037 0.021 0.000 0.790 166 A CB -0.017 18.991 19.000 0.012 0.000 1.046 166 A HN 0.762 nan 8.150 nan 0.000 0.496 167 E N 1.461 121.675 120.200 0.023 0.000 2.465 167 E HA 0.314 4.664 4.350 -0.000 0.000 0.260 167 E C 1.272 177.882 176.600 0.017 0.000 0.980 167 E CA 1.373 57.785 56.400 0.020 0.000 0.927 167 E CB 0.045 29.753 29.700 0.013 0.000 0.934 167 E HN 1.409 nan 8.360 nan 0.000 0.459 168 G N 3.580 112.391 108.800 0.018 0.000 2.175 168 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 168 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 168 G C -0.215 174.695 174.900 0.017 0.000 0.982 168 G CA 0.188 45.298 45.100 0.016 0.000 0.641 168 G HN 0.564 nan 8.290 nan 0.000 0.527 169 E N 0.275 120.486 120.200 0.019 0.000 2.183 169 E HA 0.532 4.882 4.350 -0.000 0.000 0.271 169 E C 1.186 177.800 176.600 0.024 0.000 0.919 169 E CA -0.099 56.312 56.400 0.018 0.000 0.781 169 E CB 1.407 31.116 29.700 0.015 0.000 1.140 169 E HN 0.260 nan 8.360 nan 0.000 0.402 170 S N 1.532 117.244 115.700 0.021 0.000 2.461 170 S HA -0.055 4.415 4.470 -0.000 0.000 0.228 170 S C 0.534 175.147 174.600 0.023 0.000 1.005 170 S CA 0.244 58.459 58.200 0.025 0.000 0.942 170 S CB -0.073 63.139 63.200 0.020 0.000 0.776 170 S HN 0.377 nan 8.310 nan 0.000 0.514 171 E N 2.391 122.600 120.200 0.016 0.000 2.384 171 E HA 0.318 4.668 4.350 -0.000 0.000 0.266 171 E C -0.021 176.588 176.600 0.014 0.000 1.012 171 E CA -0.170 56.236 56.400 0.010 0.000 0.901 171 E CB 0.795 30.497 29.700 0.004 0.000 0.967 171 E HN 0.333 nan 8.360 nan 0.000 0.435 172 V N 0.849 120.769 119.914 0.011 0.000 2.530 172 V HA 0.197 4.317 4.120 -0.000 0.000 0.282 172 V C 0.993 177.083 176.094 -0.007 0.000 1.048 172 V CA -0.484 61.823 62.300 0.013 0.000 0.997 172 V CB 1.764 33.595 31.823 0.013 0.000 0.987 172 V HN 0.697 nan 8.190 nan 0.000 0.477 173 E N 4.525 124.723 120.200 -0.003 0.000 2.028 173 E HA 0.067 4.417 4.350 -0.000 0.000 0.190 173 E C 0.285 176.849 176.600 -0.060 0.000 0.984 173 E CA 1.485 57.872 56.400 -0.022 0.000 0.800 173 E CB 0.218 29.912 29.700 -0.010 0.000 0.758 173 E HN 0.733 nan 8.360 nan 0.000 0.448 174 V N 0.801 120.668 119.914 -0.078 0.000 2.777 174 V HA 0.292 4.412 4.120 -0.000 0.000 0.306 174 V C -0.966 174.963 176.094 -0.275 0.000 1.112 174 V CA -0.967 61.194 62.300 -0.232 0.000 0.917 174 V CB 1.748 33.351 31.823 -0.367 0.000 1.018 174 V HN 0.190 nan 8.190 nan 0.000 0.426 175 E N 3.409 123.421 120.200 -0.313 0.000 2.175 175 E HA 0.613 4.963 4.350 -0.000 0.000 0.278 175 E C -1.774 174.613 176.600 -0.355 0.000 0.969 175 E CA -0.547 55.744 56.400 -0.182 0.000 0.796 175 E CB 1.199 30.863 29.700 -0.060 0.000 1.104 175 E HN 0.527 nan 8.360 nan 0.000 0.395 176 F N 3.241 123.248 119.950 0.096 0.000 2.402 176 F HA 0.368 4.895 4.527 -0.000 0.000 0.355 176 F C 0.322 176.180 175.800 0.097 0.000 1.123 176 F CA -0.443 57.617 58.000 0.101 0.000 1.021 176 F CB 1.652 40.725 39.000 0.121 0.000 1.160 176 F HN 0.411 nan 8.300 nan 0.000 0.451 177 S N 1.569 117.398 115.700 0.215 0.000 2.643 177 S HA 0.459 4.929 4.470 -0.000 0.000 0.270 177 S C 0.294 174.963 174.600 0.115 0.000 1.166 177 S CA -1.017 57.272 58.200 0.149 0.000 0.815 177 S CB 1.921 65.181 63.200 0.099 0.000 1.139 177 S HN 0.287 nan 8.310 nan 0.000 0.472 178 K N 1.017 121.467 120.400 0.083 0.000 2.097 178 K HA 0.027 4.347 4.320 -0.000 0.000 0.205 178 K C 1.275 177.906 176.600 0.052 0.000 1.050 178 K CA 1.425 57.750 56.287 0.064 0.000 0.938 178 K CB -0.731 31.796 32.500 0.044 0.000 0.718 178 K HN 0.647 nan 8.250 nan 0.000 0.442 179 D N 0.261 120.686 120.400 0.042 0.000 2.144 179 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 179 D C 1.785 178.102 176.300 0.027 0.000 0.978 179 D CA 1.834 55.851 54.000 0.028 0.000 0.833 179 D CB 0.216 41.026 40.800 0.017 0.000 0.961 179 D HN 0.370 nan 8.370 nan 0.000 0.470 180 T N -2.303 112.271 114.554 0.032 0.000 2.942 180 T HA 0.101 4.451 4.350 -0.000 0.000 0.265 180 T C 1.707 176.435 174.700 0.047 0.000 1.062 180 T CA 1.748 63.860 62.100 0.020 0.000 1.139 180 T CB 0.261 69.123 68.868 -0.011 0.000 0.883 180 T HN 0.218 nan 8.240 nan 0.000 0.468 181 G N -0.032 108.818 108.800 0.083 0.000 2.176 181 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.253 181 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.253 181 G C 0.904 175.917 174.900 0.190 0.000 0.979 181 G CA 0.069 45.237 45.100 0.115 0.000 0.641 181 G HN 1.078 nan 8.290 nan 0.000 0.530 182 G N -0.723 108.213 108.800 0.227 0.000 3.042 182 G HA2 0.462 4.422 3.960 -0.000 0.000 0.212 182 G HA3 0.462 4.422 3.960 -0.000 0.000 0.212 182 G C 0.275 175.457 174.900 0.471 0.000 1.166 182 G CA 0.680 46.016 45.100 0.392 0.000 0.767 182 G HN 0.984 nan 8.290 nan 0.000 0.546 183 L N 0.080 121.496 121.223 0.322 0.000 2.343 183 L HA 0.476 4.816 4.340 -0.000 0.000 0.278 183 L C 0.914 177.856 176.870 0.120 0.000 0.996 183 L CA -0.529 54.449 54.840 0.230 0.000 0.831 183 L CB 1.891 44.072 42.059 0.203 0.000 1.232 183 L HN 0.081 nan 8.230 nan 0.000 0.413 184 Q N 1.722 121.544 119.800 0.037 0.000 2.259 184 Q HA 0.179 4.519 4.340 -0.000 0.000 0.201 184 Q C -0.599 175.358 176.000 -0.071 0.000 0.938 184 Q CA 0.687 56.419 55.803 -0.118 0.000 0.872 184 Q CB 0.669 29.169 28.738 -0.396 0.000 0.971 184 Q HN 0.669 nan 8.270 nan 0.000 0.494 185 D N -0.596 119.782 120.400 -0.037 0.000 2.717 185 D HA 0.325 4.965 4.640 -0.000 0.000 0.223 185 D C -1.817 174.485 176.300 0.002 0.000 1.240 185 D CA -0.363 53.623 54.000 -0.023 0.000 0.801 185 D CB 1.947 42.720 40.800 -0.046 0.000 1.556 185 D HN 0.107 nan 8.370 nan 0.000 0.462 186 L N 1.230 122.466 121.223 0.020 0.000 2.439 186 L HA 0.388 4.728 4.340 -0.000 0.000 0.270 186 L C -1.031 175.870 176.870 0.051 0.000 0.972 186 L CA -0.414 54.453 54.840 0.046 0.000 0.836 186 L CB 1.708 43.820 42.059 0.088 0.000 1.255 186 L HN 0.223 nan 8.230 nan 0.000 0.404 187 E N 4.846 125.069 120.200 0.037 0.000 2.113 187 E HA 0.270 4.620 4.350 -0.000 0.000 0.273 187 E C -1.596 175.050 176.600 0.077 0.000 0.924 187 E CA -0.371 56.055 56.400 0.042 0.000 0.764 187 E CB 2.002 31.694 29.700 -0.013 0.000 1.104 187 E HN 0.366 nan 8.360 nan 0.000 0.406 188 F N 2.669 122.594 119.950 -0.042 0.000 2.449 188 F HA 0.264 4.791 4.527 -0.000 0.000 0.342 188 F C 0.781 176.555 175.800 -0.043 0.000 1.127 188 F CA -0.178 57.794 58.000 -0.046 0.000 0.975 188 F CB 1.618 40.606 39.000 -0.020 0.000 1.146 188 F HN 0.411 nan 8.300 nan 0.000 0.444 189 S N 4.654 120.069 115.700 -0.476 0.000 2.591 189 S HA 0.281 4.751 4.470 -0.000 0.000 0.235 189 S C -0.248 173.982 174.600 -0.617 0.000 1.074 189 S CA 0.251 58.233 58.200 -0.364 0.000 0.925 189 S CB -0.005 63.048 63.200 -0.244 0.000 0.818 189 S HN 0.713 nan 8.310 nan 0.000 0.535 190 K N 0.710 120.521 120.400 -0.981 0.000 2.568 190 K HA 0.458 4.778 4.320 -0.000 0.000 0.273 190 K C -1.490 174.651 176.600 -0.766 0.000 0.951 190 K CA -0.777 55.034 56.287 -0.794 0.000 0.854 190 K CB 1.183 33.503 32.500 -0.300 0.000 1.424 190 K HN 0.011 nan 8.250 nan 0.000 0.427 191 E N 0.896 120.945 120.200 -0.251 0.000 2.452 191 E HA 0.109 4.459 4.350 -0.000 0.000 0.261 191 E C -1.056 175.481 176.600 -0.106 0.000 0.987 191 E CA 0.658 57.047 56.400 -0.017 0.000 0.926 191 E CB 0.707 30.493 29.700 0.143 0.000 0.934 191 E HN 0.530 nan 8.360 nan 0.000 0.452 192 S N 3.440 119.086 115.700 -0.089 0.000 2.546 192 S HA 0.525 4.995 4.470 -0.000 0.000 0.274 192 S C -1.182 173.498 174.600 0.134 0.000 1.121 192 S CA -0.906 57.294 58.200 0.001 0.000 0.887 192 S CB 1.602 64.755 63.200 -0.078 0.000 1.094 192 S HN 0.431 nan 8.310 nan 0.000 0.474 193 K N 1.861 122.355 120.400 0.158 0.000 2.619 193 K HA 0.497 4.817 4.320 -0.000 0.000 0.251 193 K C -1.848 174.827 176.600 0.126 0.000 0.987 193 K CA -0.324 56.057 56.287 0.156 0.000 0.844 193 K CB 1.081 33.633 32.500 0.087 0.000 1.237 193 K HN 0.706 nan 8.250 nan 0.000 0.447 194 N N 0.615 119.391 118.700 0.128 0.000 2.396 194 N HA 0.391 5.131 4.740 -0.000 0.000 0.275 194 N C -1.736 173.643 175.510 -0.217 0.000 1.218 194 N CA -0.468 52.549 53.050 -0.056 0.000 0.812 194 N CB 2.255 40.717 38.487 -0.041 0.000 1.592 194 N HN 0.351 nan 8.380 nan 0.000 0.480 195 S N 0.839 116.317 115.700 -0.371 0.000 2.617 195 S HA 0.610 5.080 4.470 -0.000 0.000 0.283 195 S C -1.369 172.821 174.600 -0.684 0.000 1.189 195 S CA -0.254 57.752 58.200 -0.322 0.000 1.036 195 S CB 0.491 63.606 63.200 -0.141 0.000 1.014 195 S HN 0.426 nan 8.310 nan 0.000 0.522 196 Y N -0.265 120.052 120.300 0.029 0.000 2.615 196 Y HA 0.437 4.987 4.550 -0.000 0.000 0.341 196 Y C 0.269 176.209 175.900 0.068 0.000 1.089 196 Y CA -0.995 57.132 58.100 0.044 0.000 1.049 196 Y CB 1.356 39.846 38.460 0.051 0.000 1.296 196 Y HN 0.551 nan 8.280 nan 0.000 0.470 197 S N 0.831 116.685 115.700 0.256 0.000 2.465 197 S HA 0.367 4.837 4.470 -0.000 0.000 0.280 197 S C 0.907 175.648 174.600 0.235 0.000 1.232 197 S CA 0.177 58.519 58.200 0.237 0.000 1.066 197 S CB 0.455 63.860 63.200 0.342 0.000 0.929 197 S HN 0.831 nan 8.310 nan 0.000 0.494 198 A N 4.845 127.757 122.820 0.155 0.000 2.014 198 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 198 A C 1.907 179.547 177.584 0.093 0.000 1.163 198 A CA 1.178 53.275 52.037 0.101 0.000 0.652 198 A CB -0.425 18.606 19.000 0.052 0.000 0.808 198 A HN 0.920 nan 8.150 nan 0.000 0.449 199 E N -1.214 119.050 120.200 0.108 0.000 2.047 199 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 199 E C 1.710 178.336 176.600 0.043 0.000 0.987 199 E CA 1.447 57.877 56.400 0.049 0.000 0.799 199 E CB -0.326 29.385 29.700 0.019 0.000 0.752 199 E HN 0.782 nan 8.360 nan 0.000 0.449 200 Y N 0.826 121.185 120.300 0.098 0.000 2.224 200 Y HA -0.174 4.376 4.550 -0.000 0.000 0.289 200 Y C 2.147 178.124 175.900 0.128 0.000 1.146 200 Y CA 0.978 59.164 58.100 0.144 0.000 1.182 200 Y CB -0.088 38.513 38.460 0.235 0.000 0.983 200 Y HN 0.006 nan 8.280 nan 0.000 0.524 201 L N -0.708 120.686 121.223 0.284 0.000 2.072 201 L HA -0.196 4.144 4.340 -0.000 0.000 0.205 201 L C 2.039 178.949 176.870 0.067 0.000 1.079 201 L CA 1.554 56.516 54.840 0.202 0.000 0.752 201 L CB -0.459 41.719 42.059 0.199 0.000 0.906 201 L HN 0.139 nan 8.230 nan 0.000 0.436 202 D N 0.084 120.501 120.400 0.029 0.000 2.149 202 D HA -0.234 4.406 4.640 -0.000 0.000 0.198 202 D C 1.689 177.965 176.300 -0.039 0.000 0.990 202 D CA 1.214 55.201 54.000 -0.021 0.000 0.839 202 D CB 0.111 40.895 40.800 -0.026 0.000 0.948 202 D HN 0.193 nan 8.370 nan 0.000 0.460 203 D N -0.487 119.884 120.400 -0.048 0.000 2.221 203 D HA -0.127 4.513 4.640 -0.000 0.000 0.204 203 D C 1.786 178.020 176.300 -0.111 0.000 0.982 203 D CA 1.162 55.112 54.000 -0.083 0.000 0.857 203 D CB 0.041 40.777 40.800 -0.106 0.000 0.934 203 D HN 0.370 nan 8.370 nan 0.000 0.475 204 V N -1.917 117.911 119.914 -0.144 0.000 3.376 204 V HA 0.223 4.343 4.120 -0.000 0.000 0.313 204 V C 1.729 177.748 176.094 -0.125 0.000 1.393 204 V CA -0.056 62.112 62.300 -0.219 0.000 1.125 204 V CB -0.446 31.059 31.823 -0.531 0.000 1.037 204 V HN 0.014 nan 8.190 nan 0.000 0.440 205 L N 1.504 122.690 121.223 -0.061 0.000 2.362 205 L HA -0.070 4.270 4.340 -0.000 0.000 0.219 205 L C 2.855 179.686 176.870 -0.065 0.000 1.134 205 L CA 1.528 56.360 54.840 -0.013 0.000 0.807 205 L CB -0.317 41.736 42.059 -0.010 0.000 0.927 205 L HN 0.692 nan 8.230 nan 0.000 0.447 206 S N 0.015 115.654 115.700 -0.103 0.000 2.419 206 S HA -0.184 4.286 4.470 -0.000 0.000 0.235 206 S C 1.843 176.313 174.600 -0.216 0.000 1.019 206 S CA 0.851 58.975 58.200 -0.127 0.000 0.982 206 S CB -0.586 62.547 63.200 -0.113 0.000 0.789 206 S HN 0.439 nan 8.310 nan 0.000 0.490 207 L N 2.061 123.094 121.223 -0.318 0.000 2.191 207 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 207 L C 3.077 179.420 176.870 -0.878 0.000 1.103 207 L CA 1.552 55.989 54.840 -0.671 0.000 0.769 207 L CB -1.456 40.117 42.059 -0.810 0.000 0.908 207 L HN 0.622 nan 8.230 nan 0.000 0.438 208 T N -3.392 110.943 114.554 -0.365 0.000 3.007 208 T HA -0.156 4.194 4.350 -0.000 0.000 0.270 208 T C 1.640 176.299 174.700 -0.068 0.000 1.107 208 T CA 0.724 62.791 62.100 -0.054 0.000 1.118 208 T CB -0.200 68.760 68.868 0.154 0.000 0.889 208 T HN 0.321 nan 8.240 nan 0.000 0.506 209 K N 0.595 120.914 120.400 -0.134 0.000 2.365 209 K HA 0.210 4.530 4.320 -0.000 0.000 0.199 209 K C 1.953 178.498 176.600 -0.092 0.000 1.045 209 K CA 0.548 56.781 56.287 -0.091 0.000 0.962 209 K CB -0.259 32.187 32.500 -0.091 0.000 0.759 209 K HN 0.392 nan 8.250 nan 0.000 0.469 210 L N 0.629 121.754 121.223 -0.162 0.000 2.217 210 L HA -0.062 4.278 4.340 -0.000 0.000 0.211 210 L C 0.714 177.578 176.870 -0.010 0.000 1.107 210 L CA 0.393 55.161 54.840 -0.119 0.000 0.783 210 L CB -0.087 41.836 42.059 -0.228 0.000 0.919 210 L HN 0.101 nan 8.230 nan 0.000 0.442 211 S N -3.475 112.260 115.700 0.059 0.000 2.550 211 S HA 0.264 4.734 4.470 -0.000 0.000 0.270 211 S C -0.215 174.439 174.600 0.090 0.000 1.145 211 S CA -0.902 57.360 58.200 0.104 0.000 0.852 211 S CB 1.721 65.014 63.200 0.154 0.000 1.119 211 S HN -0.120 nan 8.310 nan 0.000 0.465 212 D N -0.002 120.445 120.400 0.079 0.000 2.219 212 D HA 0.118 4.758 4.640 -0.000 0.000 0.205 212 D C -0.448 175.693 176.300 -0.265 0.000 0.970 212 D CA 1.594 55.570 54.000 -0.039 0.000 0.851 212 D CB -0.056 40.762 40.800 0.030 0.000 0.943 212 D HN 0.578 nan 8.370 nan 0.000 0.488 213 Y N -1.144 119.179 120.300 0.039 0.000 2.524 213 Y HA 0.445 4.995 4.550 -0.000 0.000 0.344 213 Y C -0.187 175.665 175.900 -0.079 0.000 1.012 213 Y CA -1.097 56.997 58.100 -0.009 0.000 1.068 213 Y CB 2.312 40.762 38.460 -0.017 0.000 1.249 213 Y HN -0.400 nan 8.280 nan 0.000 0.468 214 V N 3.485 123.348 119.914 -0.084 0.000 2.495 214 V HA 0.456 4.576 4.120 -0.000 0.000 0.298 214 V C -0.978 174.921 176.094 -0.325 0.000 1.031 214 V CA -1.005 61.050 62.300 -0.408 0.000 0.871 214 V CB 1.556 32.979 31.823 -0.667 0.000 0.988 214 V HN 0.767 nan 8.190 nan 0.000 0.432 215 K N 7.198 127.425 120.400 -0.289 0.000 2.285 215 K HA 0.531 4.851 4.320 -0.000 0.000 0.286 215 K C -0.418 176.010 176.600 -0.288 0.000 1.072 215 K CA -0.511 55.666 56.287 -0.183 0.000 0.913 215 K CB 0.715 33.202 32.500 -0.022 0.000 1.067 215 K HN 0.783 nan 8.250 nan 0.000 0.479 216 I N 0.412 120.809 120.570 -0.288 0.000 2.460 216 I HA 0.500 4.670 4.170 -0.000 0.000 0.298 216 I C -0.920 175.062 176.117 -0.224 0.000 0.989 216 I CA -0.466 60.661 61.300 -0.288 0.000 1.173 216 I CB 2.214 40.031 38.000 -0.305 0.000 1.338 216 I HN 0.342 nan 8.210 nan 0.000 0.456 217 S N 5.391 120.883 115.700 -0.347 0.000 2.541 217 S HA 0.872 5.342 4.470 -0.000 0.000 0.280 217 S C -0.847 173.537 174.600 -0.361 0.000 1.112 217 S CA -0.572 57.265 58.200 -0.604 0.000 0.925 217 S CB 1.678 63.999 63.200 -1.465 0.000 1.067 217 S HN 0.774 nan 8.310 nan 0.000 0.479 218 F N -1.045 118.792 119.950 -0.187 0.000 2.877 218 F HA 0.959 5.486 4.527 -0.000 0.000 0.319 218 F C -0.289 175.660 175.800 0.248 0.000 1.174 218 F CA -0.688 57.402 58.000 0.150 0.000 0.903 218 F CB 0.762 39.784 39.000 0.036 0.000 1.357 218 F HN 0.896 nan 8.300 nan 0.000 0.472 219 G N 0.274 109.255 108.800 0.302 0.000 2.506 219 G HA2 0.384 4.344 3.960 -0.000 0.000 0.292 219 G HA3 0.384 4.344 3.960 -0.000 0.000 0.292 219 G C -2.306 172.704 174.900 0.184 0.000 1.425 219 G CA -1.270 43.874 45.100 0.074 0.000 0.788 219 G HN 0.694 nan 8.290 nan 0.000 0.490 220 N N 1.531 120.275 118.700 0.073 0.000 2.468 220 N HA 0.279 5.019 4.740 -0.000 0.000 0.265 220 N C 0.506 176.039 175.510 0.038 0.000 1.199 220 N CA 0.236 53.321 53.050 0.059 0.000 0.928 220 N CB 0.708 39.206 38.487 0.018 0.000 1.059 220 N HN 0.525 nan 8.380 nan 0.000 0.467 221 Q N -1.183 118.636 119.800 0.031 0.000 2.468 221 Q HA -0.248 4.092 4.340 -0.000 0.000 0.256 221 Q C -0.845 175.178 176.000 0.039 0.000 0.984 221 Q CA 1.272 57.082 55.803 0.011 0.000 1.110 221 Q CB -1.616 27.116 28.738 -0.009 0.000 1.527 221 Q HN 0.671 nan 8.270 nan 0.000 0.535 222 K N 0.442 120.909 120.400 0.111 0.000 2.267 222 K HA 0.568 4.888 4.320 -0.000 0.000 0.246 222 K C -2.344 174.428 176.600 0.287 0.000 0.954 222 K CA -2.056 54.305 56.287 0.123 0.000 0.824 222 K CB 1.628 34.171 32.500 0.072 0.000 1.167 222 K HN -0.201 nan 8.250 nan 0.000 0.431 223 P HA 0.000 nan 4.420 nan 0.000 0.271 223 P C -1.015 176.462 177.300 0.296 0.000 1.233 223 P CA -0.511 62.752 63.100 0.272 0.000 0.789 223 P CB 0.427 32.204 31.700 0.129 0.000 0.951 224 L N 1.210 122.406 121.223 -0.045 0.000 2.282 224 L HA 0.403 4.743 4.340 -0.000 0.000 0.288 224 L C -0.206 176.569 176.870 -0.158 0.000 1.033 224 L CA -0.114 54.539 54.840 -0.311 0.000 0.807 224 L CB 0.744 42.209 42.059 -0.991 0.000 1.209 224 L HN 0.306 nan 8.230 nan 0.000 0.423 225 Q N 5.052 124.748 119.800 -0.174 0.000 2.333 225 Q HA 0.562 4.902 4.340 -0.000 0.000 0.267 225 Q C -1.813 174.063 176.000 -0.207 0.000 1.012 225 Q CA -0.702 55.004 55.803 -0.162 0.000 0.824 225 Q CB 1.440 30.074 28.738 -0.173 0.000 1.290 225 Q HN 0.787 nan 8.270 nan 0.000 0.449 226 L N 4.229 125.390 121.223 -0.103 0.000 2.309 226 L HA 0.598 4.938 4.340 -0.000 0.000 0.282 226 L C -0.752 176.024 176.870 -0.156 0.000 1.036 226 L CA -0.838 53.872 54.840 -0.217 0.000 0.806 226 L CB 0.993 42.985 42.059 -0.112 0.000 1.220 226 L HN 0.619 nan 8.230 nan 0.000 0.429 227 F N 3.453 123.088 119.950 -0.526 0.000 2.539 227 F HA 0.623 5.150 4.527 -0.000 0.000 0.318 227 F C -1.466 173.998 175.800 -0.560 0.000 1.135 227 F CA -0.745 57.043 58.000 -0.354 0.000 0.915 227 F CB 1.360 40.227 39.000 -0.222 0.000 1.176 227 F HN 0.126 nan 8.300 nan 0.000 0.440 228 F N 4.031 123.487 119.950 -0.822 0.000 2.493 228 F HA 0.415 4.942 4.527 -0.000 0.000 0.329 228 F C -0.250 175.057 175.800 -0.822 0.000 1.126 228 F CA -0.759 56.868 58.000 -0.622 0.000 0.937 228 F CB 1.642 40.452 39.000 -0.316 0.000 1.146 228 F HN 0.399 nan 8.300 nan 0.000 0.442 229 N N 3.921 122.383 118.700 -0.396 0.000 2.426 229 N HA 0.560 5.300 4.740 -0.000 0.000 0.275 229 N C -0.865 174.609 175.510 -0.060 0.000 1.019 229 N CA -0.502 52.427 53.050 -0.202 0.000 0.941 229 N CB 1.029 39.500 38.487 -0.027 0.000 1.123 229 N HN 0.472 nan 8.380 nan 0.000 0.486 230 M N 0.693 120.265 119.600 -0.048 0.000 2.478 230 M HA 0.268 4.748 4.480 -0.000 0.000 0.327 230 M C 0.262 176.562 176.300 0.001 0.000 1.187 230 M CA -0.835 54.452 55.300 -0.023 0.000 1.022 230 M CB 1.200 33.772 32.600 -0.047 0.000 1.629 230 M HN 0.380 nan 8.290 nan 0.000 0.461 231 E N 1.178 121.385 120.200 0.013 0.000 2.529 231 E HA 0.004 4.354 4.350 -0.000 0.000 0.259 231 E C 0.928 177.543 176.600 0.026 0.000 0.966 231 E CA 1.690 58.103 56.400 0.022 0.000 0.937 231 E CB 0.436 30.150 29.700 0.024 0.000 0.923 231 E HN 0.865 nan 8.360 nan 0.000 0.468 232 G N 3.111 111.925 108.800 0.023 0.000 2.176 232 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 232 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 232 G C 0.893 175.807 174.900 0.023 0.000 0.979 232 G CA 0.431 45.546 45.100 0.025 0.000 0.641 232 G HN 1.487 nan 8.290 nan 0.000 0.530 233 G N -1.303 107.510 108.800 0.022 0.000 2.201 233 G HA2 0.267 4.227 3.960 -0.000 0.000 0.212 233 G HA3 0.267 4.227 3.960 -0.000 0.000 0.212 233 G C 1.444 176.360 174.900 0.026 0.000 0.994 233 G CA 0.908 46.025 45.100 0.029 0.000 0.644 233 G HN 2.098 nan 8.290 nan 0.000 0.508 234 G N 0.043 108.843 108.800 0.000 0.000 2.614 234 G HA2 0.477 4.437 3.960 -0.000 0.000 0.239 234 G HA3 0.477 4.437 3.960 -0.000 0.000 0.239 234 G C -0.125 174.766 174.900 -0.015 0.000 1.240 234 G CA 0.350 45.442 45.100 -0.014 0.000 0.842 234 G HN 0.513 nan 8.290 nan 0.000 0.584 235 K N -0.238 120.161 120.400 -0.002 0.000 2.468 235 K HA 0.534 4.854 4.320 -0.000 0.000 0.252 235 K C -1.289 175.303 176.600 -0.013 0.000 0.932 235 K CA -0.715 55.555 56.287 -0.028 0.000 0.794 235 K CB 3.013 35.597 32.500 0.139 0.000 1.241 235 K HN 0.264 nan 8.250 nan 0.000 0.428 236 V N 1.961 121.837 119.914 -0.064 0.000 2.531 236 V HA 0.441 4.561 4.120 -0.000 0.000 0.301 236 V C -0.651 175.525 176.094 0.136 0.000 1.034 236 V CA -0.697 61.634 62.300 0.052 0.000 0.865 236 V CB 2.003 33.845 31.823 0.032 0.000 0.995 236 V HN 0.830 nan 8.190 nan 0.000 0.424 237 T N 3.992 118.669 114.554 0.206 0.000 2.856 237 T HA 0.606 4.956 4.350 -0.000 0.000 0.283 237 T C -1.348 173.524 174.700 0.286 0.000 1.008 237 T CA -0.456 61.798 62.100 0.256 0.000 0.997 237 T CB 1.639 70.654 68.868 0.245 0.000 0.992 237 T HN 0.536 nan 8.240 nan 0.000 0.454 238 Y N 2.578 122.957 120.300 0.132 0.000 2.350 238 Y HA 0.701 5.251 4.550 -0.000 0.000 0.338 238 Y C -1.622 174.322 175.900 0.072 0.000 0.961 238 Y CA -1.757 56.408 58.100 0.109 0.000 1.100 238 Y CB 1.193 39.740 38.460 0.146 0.000 1.179 238 Y HN 0.584 nan 8.280 nan 0.000 0.454 239 L N 7.447 128.395 121.223 -0.458 0.000 2.356 239 L HA 0.690 5.030 4.340 -0.000 0.000 0.277 239 L C -2.194 174.335 176.870 -0.568 0.000 0.996 239 L CA -0.784 53.849 54.840 -0.344 0.000 0.822 239 L CB 1.610 43.595 42.059 -0.123 0.000 1.256 239 L HN 0.673 nan 8.230 nan 0.000 0.413 240 L N 5.071 126.060 121.223 -0.390 0.000 2.381 240 L HA 0.872 5.212 4.340 -0.000 0.000 0.274 240 L C -0.201 176.635 176.870 -0.055 0.000 0.988 240 L CA -0.292 54.369 54.840 -0.297 0.000 0.824 240 L CB 1.643 43.586 42.059 -0.194 0.000 1.263 240 L HN 0.780 nan 8.230 nan 0.000 0.410 241 A N 6.897 129.684 122.820 -0.054 0.000 2.520 241 A HA 0.505 4.825 4.320 -0.000 0.000 0.235 241 A C -2.324 175.351 177.584 0.151 0.000 1.065 241 A CA -0.607 51.447 52.037 0.029 0.000 0.764 241 A CB -0.832 18.149 19.000 -0.032 0.000 1.002 241 A HN 0.623 nan 8.150 nan 0.000 0.502 242 P HA 0.205 nan 4.420 nan 0.000 0.275 242 P C -0.696 176.549 177.300 -0.091 0.000 1.228 242 P CA -0.207 62.906 63.100 0.020 0.000 0.786 242 P CB 0.693 32.401 31.700 0.015 0.000 0.927 243 K N 0.699 120.969 120.400 -0.217 0.000 2.168 243 K HA 0.289 4.609 4.320 -0.000 0.000 0.258 243 K C 0.577 177.098 176.600 -0.132 0.000 1.010 243 K CA -0.761 55.443 56.287 -0.139 0.000 0.929 243 K CB 0.522 32.943 32.500 -0.132 0.000 0.998 243 K HN 0.309 nan 8.250 nan 0.000 0.479 244 V N 0.000 119.868 119.914 -0.076 0.000 2.409 244 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 244 V CA 0.000 62.265 62.300 -0.058 0.000 1.235 244 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556