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 1jwb_1_B DATA FIRST_RESID 2 DATA SEQUENCE AELSDQEMLR YNRQIILRGF DFDGQEALKD SRVLIVGLGG LGCAASQYLA DATA SEQUENCE SAGVGNLTLL DFDTVSLSNL QRQTLHSDAT VGQPKVESAR DALTRINPHI DATA SEQUENCE AITPVNALLD DAELAALIAE HDLVLDCTDN VAVRNQLNAG CFAAKVPLVS DATA SEQUENCE GAAIRMEGQI TVFTYQDGEP CYRCLSRLFG XXXXXXXEAG VMAPLIGVIG DATA SEQUENCE SLQAMEAIKM LAGYGKPASG KIVMYDAMTC QFREMKLMRN PGCEVCG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.005 0.000 1.274 2 A CA 0.000 52.038 52.037 0.003 0.000 0.836 2 A CB 0.000 19.004 19.000 0.006 0.000 0.831 3 E N 2.042 122.249 120.200 0.011 0.000 2.212 3 E HA 0.708 5.057 4.350 -0.001 0.000 0.268 3 E C -1.530 175.089 176.600 0.032 0.000 0.902 3 E CA -0.654 55.752 56.400 0.010 0.000 0.779 3 E CB 1.342 31.038 29.700 -0.007 0.000 1.172 3 E HN 0.633 nan 8.360 nan 0.000 0.409 4 L N 2.909 124.161 121.223 0.048 0.000 2.309 4 L HA 0.310 4.650 4.340 -0.001 0.000 0.282 4 L C 0.711 177.601 176.870 0.034 0.000 1.036 4 L CA -0.775 54.109 54.840 0.073 0.000 0.806 4 L CB 1.662 43.814 42.059 0.154 0.000 1.220 4 L HN 0.678 nan 8.230 nan 0.000 0.429 5 S N 0.091 115.795 115.700 0.007 0.000 2.626 5 S HA 0.107 4.577 4.470 -0.001 0.000 0.257 5 S C 0.518 175.112 174.600 -0.010 0.000 1.288 5 S CA -0.538 57.656 58.200 -0.010 0.000 0.980 5 S CB 0.939 64.123 63.200 -0.026 0.000 0.975 5 S HN 0.612 nan 8.310 nan 0.000 0.577 6 D N 0.557 120.951 120.400 -0.011 0.000 2.144 6 D HA -0.039 4.600 4.640 -0.001 0.000 0.200 6 D C 2.080 178.364 176.300 -0.025 0.000 0.978 6 D CA 1.390 55.388 54.000 -0.004 0.000 0.833 6 D CB -0.440 40.359 40.800 -0.002 0.000 0.961 6 D HN 0.588 nan 8.370 nan 0.000 0.470 7 Q N 0.471 120.240 119.800 -0.051 0.000 2.172 7 Q HA -0.033 4.307 4.340 -0.001 0.000 0.200 7 Q C 1.961 177.840 176.000 -0.201 0.000 0.964 7 Q CA 0.798 56.553 55.803 -0.080 0.000 0.855 7 Q CB -0.042 28.679 28.738 -0.028 0.000 0.918 7 Q HN 0.400 nan 8.270 nan 0.000 0.444 8 E N -0.114 119.925 120.200 -0.268 0.000 2.047 8 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 8 E C 1.881 178.365 176.600 -0.194 0.000 0.987 8 E CA 1.087 57.248 56.400 -0.399 0.000 0.799 8 E CB -0.085 29.501 29.700 -0.191 0.000 0.752 8 E HN 0.371 nan 8.360 nan 0.000 0.449 9 M N 0.381 119.984 119.600 0.005 0.000 2.149 9 M HA -0.192 4.288 4.480 -0.001 0.000 0.261 9 M C 2.218 178.545 176.300 0.046 0.000 1.064 9 M CA 1.284 56.655 55.300 0.119 0.000 1.102 9 M CB -0.209 32.509 32.600 0.197 0.000 1.369 9 M HN 0.137 nan 8.290 nan 0.000 0.408 10 L N -0.849 120.362 121.223 -0.020 0.000 2.027 10 L HA -0.188 4.151 4.340 -0.001 0.000 0.206 10 L C 2.680 179.503 176.870 -0.078 0.000 1.074 10 L CA 1.280 56.100 54.840 -0.032 0.000 0.745 10 L CB -0.669 41.369 42.059 -0.036 0.000 0.898 10 L HN 0.271 nan 8.230 nan 0.000 0.433 11 R N -0.202 120.177 120.500 -0.201 0.000 2.091 11 R HA -0.187 4.153 4.340 -0.001 0.000 0.238 11 R C 1.538 177.735 176.300 -0.172 0.000 1.136 11 R CA 1.704 57.635 56.100 -0.281 0.000 0.959 11 R CB -0.152 29.789 30.300 -0.598 0.000 0.856 11 R HN 0.389 nan 8.270 nan 0.000 0.437 12 Y N -0.431 119.865 120.300 -0.006 0.000 2.532 12 Y HA 0.084 4.633 4.550 -0.001 0.000 0.283 12 Y C 1.416 177.295 175.900 -0.036 0.000 1.181 12 Y CA -0.543 57.550 58.100 -0.012 0.000 1.256 12 Y CB 0.040 38.503 38.460 0.005 0.000 1.112 12 Y HN 0.220 nan 8.280 nan 0.000 0.521 13 N N 1.350 120.098 118.700 0.080 0.000 2.091 13 N HA -0.219 4.521 4.740 -0.001 0.000 0.193 13 N C 1.832 177.334 175.510 -0.014 0.000 1.021 13 N CA 1.481 54.541 53.050 0.016 0.000 0.862 13 N CB 0.097 38.588 38.487 0.007 0.000 1.018 13 N HN 0.028 nan 8.380 nan 0.000 0.429 14 R N 0.178 120.675 120.500 -0.004 0.000 2.237 14 R HA -0.029 4.311 4.340 -0.001 0.000 0.219 14 R C 1.874 178.124 176.300 -0.084 0.000 1.080 14 R CA 0.869 56.947 56.100 -0.036 0.000 0.995 14 R CB -0.365 29.920 30.300 -0.025 0.000 0.875 14 R HN 0.619 nan 8.270 nan 0.000 0.462 15 Q N -0.316 119.426 119.800 -0.096 0.000 2.226 15 Q HA 0.142 4.482 4.340 -0.001 0.000 0.199 15 Q C 2.147 178.075 176.000 -0.120 0.000 0.945 15 Q CA 0.436 56.096 55.803 -0.237 0.000 0.861 15 Q CB 0.152 28.702 28.738 -0.314 0.000 0.953 15 Q HN 0.208 nan 8.270 nan 0.000 0.490 16 I N 1.657 122.194 120.570 -0.056 0.000 2.335 16 I HA -0.248 3.922 4.170 -0.001 0.000 0.251 16 I C 2.140 178.136 176.117 -0.202 0.000 1.129 16 I CA 1.051 62.255 61.300 -0.158 0.000 1.402 16 I CB -0.196 37.581 38.000 -0.372 0.000 1.069 16 I HN 0.320 nan 8.210 nan 0.000 0.424 17 I N -0.991 119.495 120.570 -0.139 0.000 3.564 17 I HA 0.075 4.245 4.170 -0.001 0.000 0.294 17 I C 0.485 176.569 176.117 -0.055 0.000 1.289 17 I CA 0.111 61.350 61.300 -0.101 0.000 1.325 17 I CB -0.344 37.616 38.000 -0.067 0.000 1.039 17 I HN -0.043 nan 8.210 nan 0.000 0.474 18 L N 1.515 122.705 121.223 -0.054 0.000 2.380 18 L HA 0.241 4.581 4.340 -0.001 0.000 0.273 18 L C 1.709 178.607 176.870 0.046 0.000 1.138 18 L CA -0.101 54.734 54.840 -0.009 0.000 0.832 18 L CB 0.716 42.737 42.059 -0.064 0.000 1.124 18 L HN 0.197 nan 8.230 nan 0.000 0.454 19 R N 2.491 123.050 120.500 0.098 0.000 2.196 19 R HA -0.180 4.160 4.340 -0.001 0.000 0.227 19 R C 1.480 177.861 176.300 0.135 0.000 1.108 19 R CA 2.074 58.239 56.100 0.108 0.000 0.884 19 R CB -0.579 29.790 30.300 0.115 0.000 0.839 19 R HN 0.908 nan 8.270 nan 0.000 0.431 20 G N -1.609 107.356 108.800 0.275 0.000 3.332 20 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.242 20 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.242 20 G C 0.307 175.269 174.900 0.103 0.000 1.276 20 G CA -0.308 44.940 45.100 0.247 0.000 0.988 20 G HN 0.250 nan 8.290 nan 0.000 0.517 21 F N -0.059 119.738 119.950 -0.255 0.000 2.515 21 F HA 0.282 4.808 4.527 -0.001 0.000 0.267 21 F C 0.946 176.584 175.800 -0.271 0.000 0.923 21 F CA 0.703 58.405 58.000 -0.496 0.000 1.107 21 F CB 0.505 39.039 39.000 -0.776 0.000 1.175 21 F HN 0.190 nan 8.300 nan 0.000 0.742 22 D N -1.393 118.949 120.400 -0.097 0.000 4.658 22 D HA -0.271 4.369 4.640 -0.001 0.000 0.304 22 D C 0.712 176.830 176.300 -0.303 0.000 2.363 22 D CA 1.141 55.011 54.000 -0.217 0.000 1.179 22 D CB -1.035 39.707 40.800 -0.097 0.000 1.091 22 D HN 0.159 nan 8.370 nan 0.000 1.274 23 F N 0.159 120.069 119.950 -0.068 0.000 2.120 23 F HA -0.165 4.361 4.527 -0.001 0.000 0.300 23 F C 2.395 178.099 175.800 -0.160 0.000 1.095 23 F CA 1.673 59.627 58.000 -0.075 0.000 1.249 23 F CB -0.325 38.650 39.000 -0.042 0.000 0.995 23 F HN 0.249 nan 8.300 nan 0.000 0.480 24 D N 0.036 120.431 120.400 -0.009 0.000 2.123 24 D HA -0.146 4.493 4.640 -0.001 0.000 0.196 24 D C 2.507 178.619 176.300 -0.314 0.000 0.992 24 D CA 1.549 55.477 54.000 -0.120 0.000 0.833 24 D CB -0.996 39.739 40.800 -0.108 0.000 0.954 24 D HN 0.324 nan 8.370 nan 0.000 0.455 25 G N 0.145 108.559 108.800 -0.644 0.000 2.402 25 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.216 25 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.216 25 G C 1.643 175.961 174.900 -0.971 0.000 1.162 25 G CA 0.781 45.110 45.100 -1.285 0.000 0.777 25 G HN 0.211 nan 8.290 nan 0.000 0.539 26 Q N 0.590 120.055 119.800 -0.557 0.000 2.050 26 Q HA -0.048 4.291 4.340 -0.001 0.000 0.202 26 Q C 2.374 178.296 176.000 -0.129 0.000 0.980 26 Q CA 1.926 57.650 55.803 -0.132 0.000 0.840 26 Q CB -0.373 28.363 28.738 -0.003 0.000 0.898 26 Q HN 0.640 nan 8.270 nan 0.000 0.424 27 E N -0.551 119.591 120.200 -0.098 0.000 2.085 27 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 27 E C 1.849 178.407 176.600 -0.071 0.000 0.994 27 E CA 1.016 57.386 56.400 -0.049 0.000 0.801 27 E CB -0.259 29.427 29.700 -0.023 0.000 0.743 27 E HN 0.484 nan 8.360 nan 0.000 0.453 28 A N 1.204 123.950 122.820 -0.123 0.000 1.883 28 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 28 A C 2.195 179.746 177.584 -0.055 0.000 1.186 28 A CA 1.258 53.239 52.037 -0.094 0.000 0.624 28 A CB -0.771 18.148 19.000 -0.133 0.000 0.822 28 A HN 0.156 nan 8.150 nan 0.000 0.444 29 L N -0.655 120.532 121.223 -0.060 0.000 2.012 29 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 29 L C 2.663 179.518 176.870 -0.026 0.000 1.073 29 L CA 2.141 56.968 54.840 -0.021 0.000 0.748 29 L CB -0.610 41.437 42.059 -0.021 0.000 0.891 29 L HN 0.523 nan 8.230 nan 0.000 0.431 30 K N 0.141 120.515 120.400 -0.043 0.000 2.103 30 K HA -0.202 4.117 4.320 -0.001 0.000 0.207 30 K C 1.309 177.917 176.600 0.014 0.000 1.048 30 K CA 1.743 58.026 56.287 -0.006 0.000 0.930 30 K CB 0.041 32.547 32.500 0.010 0.000 0.716 30 K HN 0.245 nan 8.250 nan 0.000 0.444 31 D N 0.443 120.844 120.400 0.002 0.000 2.340 31 D HA 0.031 4.670 4.640 -0.001 0.000 0.220 31 D C -0.047 176.260 176.300 0.012 0.000 1.039 31 D CA 0.291 54.294 54.000 0.006 0.000 0.866 31 D CB 0.368 41.165 40.800 -0.005 0.000 0.913 31 D HN 0.060 nan 8.370 nan 0.000 0.523 32 S N 0.312 116.024 115.700 0.020 0.000 2.603 32 S HA 0.397 4.866 4.470 -0.001 0.000 0.268 32 S C 0.480 175.113 174.600 0.054 0.000 1.317 32 S CA -0.447 57.775 58.200 0.036 0.000 1.012 32 S CB 1.357 64.584 63.200 0.044 0.000 0.926 32 S HN 0.051 nan 8.310 nan 0.000 0.539 33 R N 1.302 121.847 120.500 0.075 0.000 2.435 33 R HA 0.528 4.868 4.340 -0.001 0.000 0.308 33 R C -1.617 174.826 176.300 0.238 0.000 0.975 33 R CA -0.459 55.718 56.100 0.128 0.000 0.867 33 R CB 1.411 31.720 30.300 0.016 0.000 1.171 33 R HN 0.306 nan 8.270 nan 0.000 0.470 34 V N 4.291 124.343 119.914 0.230 0.000 2.555 34 V HA 0.362 4.481 4.120 -0.001 0.000 0.302 34 V C -0.660 175.454 176.094 0.032 0.000 1.038 34 V CA -0.979 61.411 62.300 0.149 0.000 0.887 34 V CB 2.079 33.952 31.823 0.083 0.000 0.991 34 V HN 0.496 nan 8.190 nan 0.000 0.434 35 L N 6.659 127.766 121.223 -0.193 0.000 2.272 35 L HA 0.619 4.959 4.340 -0.001 0.000 0.289 35 L C -0.557 176.226 176.870 -0.146 0.000 1.032 35 L CA 0.309 54.909 54.840 -0.400 0.000 0.810 35 L CB 0.822 42.451 42.059 -0.716 0.000 1.205 35 L HN 0.528 nan 8.230 nan 0.000 0.422 36 I N 6.346 126.862 120.570 -0.089 0.000 2.328 36 I HA 0.317 4.487 4.170 -0.001 0.000 0.287 36 I C -0.680 175.420 176.117 -0.029 0.000 1.012 36 I CA -0.861 60.419 61.300 -0.033 0.000 1.195 36 I CB 1.564 39.559 38.000 -0.009 0.000 1.350 36 I HN 0.270 nan 8.210 nan 0.000 0.464 37 V N 5.365 125.270 119.914 -0.016 0.000 2.333 37 V HA 0.707 4.827 4.120 -0.001 0.000 0.274 37 V C 0.557 176.659 176.094 0.013 0.000 1.028 37 V CA -0.470 61.831 62.300 0.001 0.000 0.851 37 V CB 0.687 32.514 31.823 0.006 0.000 1.000 37 V HN 1.071 nan 8.190 nan 0.000 0.456 38 G N 5.252 114.059 108.800 0.011 0.000 3.383 38 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.685 38 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.685 38 G C -0.751 174.152 174.900 0.005 0.000 1.104 38 G CA -0.911 44.191 45.100 0.004 0.000 0.957 38 G HN 0.492 nan 8.290 nan 0.000 0.461 39 L N 3.011 124.238 121.223 0.007 0.000 3.096 39 L HA 0.398 4.738 4.340 -0.001 0.000 0.247 39 L C 1.476 178.407 176.870 0.103 0.000 1.321 39 L CA 1.057 55.923 54.840 0.045 0.000 1.044 39 L CB -0.226 41.876 42.059 0.071 0.000 1.434 39 L HN 0.773 nan 8.230 nan 0.000 0.533 40 G N -0.630 108.199 108.800 0.048 0.000 3.022 40 G HA2 0.390 4.350 3.960 -0.001 0.000 0.157 40 G HA3 0.390 4.350 3.960 -0.001 0.000 0.157 40 G C 1.062 175.979 174.900 0.028 0.000 1.468 40 G CA 0.385 45.520 45.100 0.058 0.000 1.058 40 G HN 0.299 nan 8.290 nan 0.000 0.581 41 G N -0.259 108.556 108.800 0.025 0.000 2.453 41 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.215 41 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.215 41 G C 1.834 176.742 174.900 0.014 0.000 1.201 41 G CA 0.899 46.008 45.100 0.016 0.000 0.784 41 G HN 0.336 nan 8.290 nan 0.000 0.545 42 L N 0.794 122.032 121.223 0.025 0.000 2.017 42 L HA -0.014 4.325 4.340 -0.001 0.000 0.208 42 L C 3.221 180.104 176.870 0.021 0.000 1.073 42 L CA 1.134 55.993 54.840 0.031 0.000 0.745 42 L CB -0.779 41.302 42.059 0.038 0.000 0.894 42 L HN 0.351 nan 8.230 nan 0.000 0.432 43 G N -0.911 107.896 108.800 0.011 0.000 2.418 43 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.217 43 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.217 43 G C 1.632 176.516 174.900 -0.027 0.000 1.158 43 G CA 0.965 46.066 45.100 0.001 0.000 0.771 43 G HN 0.398 nan 8.290 nan 0.000 0.545 44 C N 0.802 120.065 119.300 -0.061 0.000 2.432 44 C HA 0.175 4.635 4.460 -0.001 0.000 0.277 44 C C 3.559 178.496 174.990 -0.088 0.000 1.249 44 C CA 0.935 59.878 59.018 -0.125 0.000 1.725 44 C CB -0.939 26.677 27.740 -0.207 0.000 2.028 44 C HN 0.571 nan 8.230 nan 0.000 0.477 45 A N 0.255 123.056 122.820 -0.032 0.000 1.902 45 A HA 0.084 4.403 4.320 -0.001 0.000 0.217 45 A C 2.304 179.933 177.584 0.075 0.000 1.181 45 A CA 2.102 54.154 52.037 0.024 0.000 0.623 45 A CB -0.761 18.281 19.000 0.070 0.000 0.818 45 A HN 0.580 nan 8.150 nan 0.000 0.443 46 A N 0.049 122.905 122.820 0.061 0.000 1.898 46 A HA 0.023 4.343 4.320 -0.001 0.000 0.214 46 A C 2.467 180.086 177.584 0.059 0.000 1.183 46 A CA 1.893 53.985 52.037 0.092 0.000 0.622 46 A CB -0.818 18.220 19.000 0.064 0.000 0.824 46 A HN 0.902 nan 8.150 nan 0.000 0.444 47 S N 0.595 116.296 115.700 0.001 0.000 2.402 47 S HA -0.265 4.205 4.470 -0.001 0.000 0.229 47 S C 2.072 176.636 174.600 -0.060 0.000 1.021 47 S CA 1.247 59.438 58.200 -0.015 0.000 0.974 47 S CB -0.669 62.516 63.200 -0.025 0.000 0.800 47 S HN 0.804 nan 8.310 nan 0.000 0.484 48 Q N 0.457 120.165 119.800 -0.154 0.000 2.084 48 Q HA -0.184 4.156 4.340 -0.001 0.000 0.202 48 Q C 1.712 177.503 176.000 -0.349 0.000 0.978 48 Q CA 1.592 57.216 55.803 -0.298 0.000 0.844 48 Q CB -0.743 27.718 28.738 -0.461 0.000 0.898 48 Q HN 0.722 nan 8.270 nan 0.000 0.426 49 Y N 0.632 120.932 120.300 0.000 0.000 2.420 49 Y HA 0.073 4.623 4.550 -0.001 0.000 0.292 49 Y C 2.143 178.047 175.900 0.006 0.000 1.119 49 Y CA 0.267 58.368 58.100 0.002 0.000 1.229 49 Y CB 0.197 38.652 38.460 -0.009 0.000 1.026 49 Y HN 0.022 nan 8.280 nan 0.000 0.554 50 L N -0.575 120.725 121.223 0.129 0.000 2.017 50 L HA -0.248 4.092 4.340 -0.001 0.000 0.208 50 L C 2.713 179.624 176.870 0.068 0.000 1.073 50 L CA 1.136 56.028 54.840 0.086 0.000 0.745 50 L CB -0.790 41.307 42.059 0.064 0.000 0.894 50 L HN 0.259 nan 8.230 nan 0.000 0.432 51 A N 0.399 123.247 122.820 0.046 0.000 1.851 51 A HA -0.267 4.053 4.320 -0.001 0.000 0.216 51 A C 2.552 180.193 177.584 0.096 0.000 1.195 51 A CA 2.388 54.457 52.037 0.054 0.000 0.622 51 A CB -0.977 18.031 19.000 0.015 0.000 0.831 51 A HN 0.523 nan 8.150 nan 0.000 0.444 52 S N 0.246 115.994 115.700 0.080 0.000 2.383 52 S HA -0.023 4.446 4.470 -0.001 0.000 0.229 52 S C 2.039 176.763 174.600 0.207 0.000 1.030 52 S CA 1.544 59.828 58.200 0.139 0.000 1.002 52 S CB -0.744 62.526 63.200 0.116 0.000 0.829 52 S HN 1.051 nan 8.310 nan 0.000 0.467 53 A N 1.056 123.959 122.820 0.138 0.000 2.067 53 A HA 0.432 4.752 4.320 -0.001 0.000 0.219 53 A C 1.885 179.394 177.584 -0.125 0.000 1.158 53 A CA 1.125 53.187 52.037 0.043 0.000 0.661 53 A CB -1.221 17.793 19.000 0.023 0.000 0.801 53 A HN 1.728 nan 8.150 nan 0.000 0.452 54 G N -2.136 106.641 108.800 -0.039 0.000 2.143 54 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.175 54 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.175 54 G C 0.031 174.886 174.900 -0.075 0.000 1.004 54 G CA -0.129 44.872 45.100 -0.165 0.000 0.671 54 G HN 0.753 nan 8.290 nan 0.000 0.512 55 V N 1.362 121.274 119.914 -0.004 0.000 2.458 55 V HA 0.397 4.517 4.120 -0.001 0.000 0.287 55 V C 2.006 178.129 176.094 0.049 0.000 1.009 55 V CA 1.258 63.572 62.300 0.023 0.000 1.091 55 V CB 0.869 32.718 31.823 0.044 0.000 0.960 55 V HN 0.599 nan 8.190 nan 0.000 0.476 56 G N 4.770 113.598 108.800 0.046 0.000 2.443 56 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.219 56 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.219 56 G C 0.583 175.525 174.900 0.071 0.000 1.131 56 G CA 0.188 45.328 45.100 0.067 0.000 0.775 56 G HN 0.672 nan 8.290 nan 0.000 0.547 57 N N -0.146 118.596 118.700 0.069 0.000 2.454 57 N HA 0.424 5.164 4.740 -0.001 0.000 0.291 57 N C -1.603 173.967 175.510 0.100 0.000 1.079 57 N CA -0.316 52.781 53.050 0.078 0.000 0.893 57 N CB 2.369 40.896 38.487 0.067 0.000 1.512 57 N HN -0.040 nan 8.380 nan 0.000 0.497 58 L N 1.395 122.673 121.223 0.092 0.000 2.362 58 L HA 0.529 4.869 4.340 -0.001 0.000 0.275 58 L C -0.112 176.812 176.870 0.089 0.000 0.998 58 L CA -0.571 54.320 54.840 0.085 0.000 0.820 58 L CB 2.202 44.294 42.059 0.055 0.000 1.270 58 L HN 0.321 nan 8.230 nan 0.000 0.415 59 T N 4.161 118.762 114.554 0.079 0.000 2.779 59 T HA 0.598 4.947 4.350 -0.001 0.000 0.280 59 T C -0.297 174.402 174.700 -0.002 0.000 0.987 59 T CA -0.418 61.721 62.100 0.065 0.000 0.966 59 T CB 1.176 70.110 68.868 0.109 0.000 0.933 59 T HN 0.275 nan 8.240 nan 0.000 0.442 60 L N 4.127 125.359 121.223 0.015 0.000 2.313 60 L HA 0.677 5.016 4.340 -0.001 0.000 0.283 60 L C -0.888 175.987 176.870 0.008 0.000 1.013 60 L CA -1.082 53.762 54.840 0.007 0.000 0.816 60 L CB 1.383 43.454 42.059 0.019 0.000 1.236 60 L HN 0.352 nan 8.230 nan 0.000 0.419 61 L N 3.849 125.073 121.223 0.002 0.000 2.376 61 L HA 0.721 5.060 4.340 -0.001 0.000 0.275 61 L C -1.289 175.592 176.870 0.018 0.000 0.987 61 L CA 0.271 55.121 54.840 0.015 0.000 0.828 61 L CB 1.567 43.632 42.059 0.011 0.000 1.249 61 L HN 0.541 nan 8.230 nan 0.000 0.409 62 D N 2.753 123.163 120.400 0.017 0.000 2.706 62 D HA 0.222 4.861 4.640 -0.001 0.000 0.227 62 D C -0.350 175.936 176.300 -0.022 0.000 1.233 62 D CA -0.219 53.755 54.000 -0.042 0.000 0.768 62 D CB 1.379 42.107 40.800 -0.121 0.000 1.490 62 D HN 0.353 nan 8.370 nan 0.000 0.458 63 F N 0.208 120.160 119.950 0.004 0.000 2.704 63 F HA 0.421 4.948 4.527 0.000 0.000 0.304 63 F C 0.348 176.144 175.800 -0.006 0.000 1.094 63 F CA -0.515 57.485 58.000 0.000 0.000 1.275 63 F CB 0.214 39.216 39.000 0.003 0.000 1.073 63 F HN 0.044 nan 8.300 nan 0.000 0.586 64 D N 1.236 121.168 120.400 -0.780 0.000 2.326 64 D HA 0.367 5.006 4.640 -0.001 0.000 0.251 64 D C -0.103 176.035 176.300 -0.271 0.000 1.023 64 D CA -0.206 53.453 54.000 -0.568 0.000 0.966 64 D CB 1.882 42.147 40.800 -0.892 0.000 1.156 64 D HN 0.188 nan 8.370 nan 0.000 0.494 65 T N -1.551 112.898 114.554 -0.175 0.000 2.944 65 T HA 0.522 4.871 4.350 -0.001 0.000 0.284 65 T C 0.020 174.607 174.700 -0.188 0.000 1.010 65 T CA -0.896 61.113 62.100 -0.152 0.000 1.025 65 T CB 0.961 69.778 68.868 -0.084 0.000 1.079 65 T HN 0.116 nan 8.240 nan 0.000 0.516 66 V N 2.860 122.637 119.914 -0.227 0.000 2.572 66 V HA 0.458 4.577 4.120 -0.001 0.000 0.291 66 V C 0.847 176.868 176.094 -0.122 0.000 1.039 66 V CA -0.210 61.940 62.300 -0.250 0.000 1.055 66 V CB 0.451 32.091 31.823 -0.305 0.000 0.969 66 V HN 1.200 nan 8.190 nan 0.000 0.482 67 S N 4.470 120.121 115.700 -0.082 0.000 2.677 67 S HA 0.543 5.012 4.470 -0.001 0.000 0.304 67 S C 0.385 174.974 174.600 -0.018 0.000 1.108 67 S CA -0.723 57.453 58.200 -0.041 0.000 0.944 67 S CB 1.732 64.914 63.200 -0.029 0.000 1.127 67 S HN 0.487 nan 8.310 nan 0.000 0.511 68 L N 1.819 123.037 121.223 -0.008 0.000 2.093 68 L HA 0.093 4.433 4.340 -0.001 0.000 0.208 68 L C 2.496 179.371 176.870 0.008 0.000 1.085 68 L CA 2.460 57.301 54.840 0.002 0.000 0.755 68 L CB -1.324 40.735 42.059 0.001 0.000 0.904 68 L HN 0.945 nan 8.230 nan 0.000 0.435 69 S N -0.351 115.353 115.700 0.006 0.000 2.400 69 S HA -0.221 4.248 4.470 -0.001 0.000 0.232 69 S C 1.740 176.351 174.600 0.017 0.000 1.025 69 S CA 1.768 59.974 58.200 0.010 0.000 0.993 69 S CB -0.705 62.499 63.200 0.008 0.000 0.808 69 S HN 0.757 nan 8.310 nan 0.000 0.478 70 N N 0.652 119.364 118.700 0.021 0.000 2.289 70 N HA 0.024 4.764 4.740 -0.001 0.000 0.184 70 N C 1.413 176.956 175.510 0.055 0.000 1.016 70 N CA 1.043 54.119 53.050 0.043 0.000 0.872 70 N CB -0.231 38.294 38.487 0.063 0.000 0.973 70 N HN 0.399 nan 8.380 nan 0.000 0.433 71 L N 1.072 122.321 121.223 0.044 0.000 2.465 71 L HA -0.094 4.245 4.340 -0.001 0.000 0.224 71 L C 2.618 179.503 176.870 0.026 0.000 1.145 71 L CA 0.489 55.355 54.840 0.042 0.000 0.834 71 L CB -0.365 41.715 42.059 0.034 0.000 0.944 71 L HN 0.325 nan 8.230 nan 0.000 0.451 72 Q N 2.178 121.991 119.800 0.023 0.000 2.224 72 Q HA -0.175 4.165 4.340 -0.001 0.000 0.203 72 Q C 1.837 177.847 176.000 0.017 0.000 0.970 72 Q CA 1.611 57.424 55.803 0.017 0.000 0.865 72 Q CB 0.296 29.043 28.738 0.015 0.000 0.922 72 Q HN 0.683 nan 8.270 nan 0.000 0.445 73 R N -1.371 119.140 120.500 0.020 0.000 2.612 73 R HA 0.208 4.547 4.340 -0.001 0.000 0.260 73 R C -0.007 176.294 176.300 0.002 0.000 0.943 73 R CA -0.199 55.910 56.100 0.015 0.000 1.036 73 R CB 0.106 30.418 30.300 0.020 0.000 1.520 73 R HN 0.012 nan 8.270 nan 0.000 0.563 74 Q N 2.652 122.458 119.800 0.009 0.000 2.681 74 Q HA 0.116 4.455 4.340 -0.001 0.000 0.222 74 Q C 0.158 176.089 176.000 -0.115 0.000 1.258 74 Q CA 0.097 55.876 55.803 -0.041 0.000 1.014 74 Q CB 1.486 30.277 28.738 0.089 0.000 1.384 74 Q HN 0.315 nan 8.270 nan 0.000 0.570 75 T N -1.849 112.635 114.554 -0.116 0.000 3.072 75 T HA -0.011 4.338 4.350 -0.001 0.000 0.266 75 T C 1.491 176.107 174.700 -0.141 0.000 1.127 75 T CA 0.435 62.478 62.100 -0.096 0.000 1.107 75 T CB 0.046 68.876 68.868 -0.063 0.000 0.910 75 T HN 0.428 nan 8.240 nan 0.000 0.513 76 L N 0.124 121.190 121.223 -0.262 0.000 2.141 76 L HA 0.063 4.403 4.340 -0.001 0.000 0.209 76 L C 1.441 178.193 176.870 -0.197 0.000 1.094 76 L CA 0.710 55.394 54.840 -0.261 0.000 0.763 76 L CB -0.596 41.253 42.059 -0.351 0.000 0.908 76 L HN 0.399 nan 8.230 nan 0.000 0.437 77 H N -0.108 118.945 119.070 -0.027 0.000 2.546 77 H HA 0.454 5.010 4.556 -0.001 0.000 0.365 77 H C 0.209 175.525 175.328 -0.019 0.000 1.220 77 H CA -0.078 55.955 56.048 -0.024 0.000 1.386 77 H CB 1.402 31.148 29.762 -0.026 0.000 1.510 77 H HN 0.061 nan 8.280 nan 0.000 0.591 78 S N -0.748 115.026 115.700 0.123 0.000 2.671 78 S HA 0.176 4.646 4.470 -0.001 0.000 0.277 78 S C 0.136 174.758 174.600 0.037 0.000 1.165 78 S CA -0.800 57.434 58.200 0.057 0.000 0.822 78 S CB 1.479 64.698 63.200 0.033 0.000 1.150 78 S HN 0.448 nan 8.310 nan 0.000 0.479 79 D N 1.318 121.731 120.400 0.022 0.000 2.149 79 D HA 0.033 4.672 4.640 -0.001 0.000 0.198 79 D C 2.050 178.354 176.300 0.007 0.000 0.990 79 D CA 1.744 55.751 54.000 0.011 0.000 0.839 79 D CB -0.308 40.497 40.800 0.008 0.000 0.948 79 D HN 0.704 nan 8.370 nan 0.000 0.460 80 A N 0.281 123.106 122.820 0.008 0.000 2.121 80 A HA -0.098 4.222 4.320 -0.001 0.000 0.218 80 A C 2.093 179.678 177.584 0.002 0.000 1.154 80 A CA 1.747 53.787 52.037 0.005 0.000 0.679 80 A CB -0.687 18.317 19.000 0.006 0.000 0.795 80 A HN 0.372 nan 8.150 nan 0.000 0.458 81 T N -3.385 111.173 114.554 0.005 0.000 3.069 81 T HA 0.332 4.682 4.350 -0.001 0.000 0.252 81 T C 0.294 174.972 174.700 -0.036 0.000 1.053 81 T CA -0.031 62.064 62.100 -0.008 0.000 0.964 81 T CB -0.509 68.366 68.868 0.011 0.000 1.005 81 T HN -0.045 nan 8.240 nan 0.000 0.532 82 V N 2.214 122.112 119.914 -0.027 0.000 2.644 82 V HA 0.380 4.500 4.120 -0.001 0.000 0.305 82 V C 1.774 177.844 176.094 -0.041 0.000 1.053 82 V CA 1.619 63.896 62.300 -0.039 0.000 1.186 82 V CB -0.175 31.635 31.823 -0.021 0.000 0.895 82 V HN 0.886 nan 8.190 nan 0.000 0.490 83 G N 3.387 112.154 108.800 -0.055 0.000 2.234 83 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.235 83 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.235 83 G C 0.165 175.033 174.900 -0.053 0.000 0.997 83 G CA 0.137 45.210 45.100 -0.044 0.000 0.623 83 G HN 0.654 nan 8.290 nan 0.000 0.514 84 Q N 1.173 120.932 119.800 -0.069 0.000 2.260 84 Q HA 0.446 4.785 4.340 -0.001 0.000 0.242 84 Q C -2.539 173.400 176.000 -0.102 0.000 0.932 84 Q CA -1.914 53.849 55.803 -0.067 0.000 0.891 84 Q CB 0.938 29.642 28.738 -0.057 0.000 1.222 84 Q HN 0.151 nan 8.270 nan 0.000 0.453 85 P HA -0.069 nan 4.420 nan 0.000 0.263 85 P C -0.218 177.000 177.300 -0.137 0.000 1.195 85 P CA 0.426 63.472 63.100 -0.091 0.000 0.762 85 P CB 0.502 32.175 31.700 -0.045 0.000 0.799 86 K N 2.323 122.602 120.400 -0.202 0.000 2.113 86 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 86 K C 1.614 178.194 176.600 -0.033 0.000 1.047 86 K CA 1.861 57.995 56.287 -0.254 0.000 0.928 86 K CB -0.644 31.737 32.500 -0.199 0.000 0.716 86 K HN 0.395 nan 8.250 nan 0.000 0.446 87 V N -0.765 119.134 119.914 -0.024 0.000 2.515 87 V HA -0.205 3.915 4.120 -0.001 0.000 0.250 87 V C 2.135 178.244 176.094 0.026 0.000 1.058 87 V CA 1.928 64.239 62.300 0.018 0.000 1.064 87 V CB -0.501 31.327 31.823 0.009 0.000 0.675 87 V HN 0.315 nan 8.190 nan 0.000 0.461 88 E N 1.085 121.289 120.200 0.006 0.000 2.046 88 E HA -0.207 4.143 4.350 -0.001 0.000 0.190 88 E C 2.376 178.994 176.600 0.031 0.000 0.982 88 E CA 1.344 57.751 56.400 0.012 0.000 0.800 88 E CB -0.217 29.481 29.700 -0.003 0.000 0.756 88 E HN 0.649 nan 8.360 nan 0.000 0.449 89 S N 0.037 115.761 115.700 0.039 0.000 2.368 89 S HA -0.150 4.319 4.470 -0.001 0.000 0.225 89 S C 2.087 176.783 174.600 0.160 0.000 1.030 89 S CA 1.420 59.685 58.200 0.108 0.000 0.999 89 S CB -0.340 62.932 63.200 0.120 0.000 0.844 89 S HN 0.431 nan 8.310 nan 0.000 0.459 90 A N 2.619 125.558 122.820 0.198 0.000 1.877 90 A HA -0.048 4.272 4.320 -0.001 0.000 0.216 90 A C 2.300 179.905 177.584 0.034 0.000 1.186 90 A CA 1.503 53.598 52.037 0.096 0.000 0.620 90 A CB -0.874 18.190 19.000 0.107 0.000 0.822 90 A HN 0.554 nan 8.150 nan 0.000 0.443 91 R N 0.161 120.684 120.500 0.038 0.000 2.083 91 R HA -0.181 4.159 4.340 -0.001 0.000 0.237 91 R C 1.302 177.609 176.300 0.013 0.000 1.137 91 R CA 2.173 58.285 56.100 0.021 0.000 0.951 91 R CB -0.728 29.586 30.300 0.023 0.000 0.851 91 R HN 0.499 nan 8.270 nan 0.000 0.434 92 D N 0.369 120.779 120.400 0.018 0.000 2.097 92 D HA -0.122 4.517 4.640 -0.001 0.000 0.195 92 D C 1.784 178.084 176.300 -0.001 0.000 0.989 92 D CA 1.619 55.624 54.000 0.008 0.000 0.827 92 D CB -0.357 40.450 40.800 0.012 0.000 0.966 92 D HN 0.362 nan 8.370 nan 0.000 0.456 93 A N 0.652 123.471 122.820 -0.002 0.000 1.930 93 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 93 A C 2.408 179.972 177.584 -0.034 0.000 1.175 93 A CA 0.838 52.860 52.037 -0.024 0.000 0.627 93 A CB -0.737 18.237 19.000 -0.044 0.000 0.815 93 A HN 0.181 nan 8.150 nan 0.000 0.443 94 L N -0.721 120.485 121.223 -0.028 0.000 2.056 94 L HA -0.141 4.199 4.340 -0.001 0.000 0.207 94 L C 2.715 179.576 176.870 -0.015 0.000 1.078 94 L CA 1.682 56.505 54.840 -0.028 0.000 0.749 94 L CB -0.826 41.222 42.059 -0.018 0.000 0.901 94 L HN 0.327 nan 8.230 nan 0.000 0.433 95 T N -0.690 113.857 114.554 -0.011 0.000 2.803 95 T HA -0.177 4.173 4.350 -0.001 0.000 0.269 95 T C 1.988 176.671 174.700 -0.029 0.000 1.052 95 T CA 1.160 63.250 62.100 -0.015 0.000 1.136 95 T CB -0.179 68.681 68.868 -0.014 0.000 0.864 95 T HN 0.313 nan 8.240 nan 0.000 0.467 96 R N 0.203 120.686 120.500 -0.028 0.000 2.090 96 R HA 0.163 4.502 4.340 -0.001 0.000 0.228 96 R C 2.377 178.659 176.300 -0.030 0.000 1.110 96 R CA 0.825 56.906 56.100 -0.032 0.000 0.973 96 R CB -0.395 29.889 30.300 -0.028 0.000 0.869 96 R HN 0.385 nan 8.270 nan 0.000 0.440 97 I N 0.560 121.112 120.570 -0.029 0.000 2.226 97 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 97 I C 0.614 176.736 176.117 0.008 0.000 1.100 97 I CA 0.970 62.256 61.300 -0.022 0.000 1.374 97 I CB -0.022 37.950 38.000 -0.046 0.000 1.057 97 I HN 0.096 nan 8.210 nan 0.000 0.413 98 N N -0.183 118.525 118.700 0.014 0.000 2.599 98 N HA 0.158 4.898 4.740 -0.001 0.000 0.283 98 N C -2.336 173.169 175.510 -0.009 0.000 1.160 98 N CA -1.421 51.659 53.050 0.049 0.000 0.869 98 N CB 1.638 40.212 38.487 0.145 0.000 1.448 98 N HN -0.191 nan 8.380 nan 0.000 0.535 99 P HA 0.082 nan 4.420 nan 0.000 0.249 99 P C 0.332 177.479 177.300 -0.256 0.000 1.229 99 P CA 0.532 63.513 63.100 -0.198 0.000 0.788 99 P CB 0.226 31.770 31.700 -0.260 0.000 1.072 100 H N 0.021 119.120 119.070 0.047 0.000 2.548 100 H HA 0.195 4.751 4.556 -0.001 0.000 0.265 100 H C 1.320 176.696 175.328 0.079 0.000 0.969 100 H CA 0.066 56.153 56.048 0.065 0.000 1.155 100 H CB 0.310 30.130 29.762 0.097 0.000 1.394 100 H HN 0.309 nan 8.280 nan 0.000 0.570 101 I N -1.287 119.374 120.570 0.151 0.000 2.676 101 I HA 0.665 4.835 4.170 -0.001 0.000 0.309 101 I C -0.099 176.064 176.117 0.076 0.000 0.990 101 I CA -1.318 60.056 61.300 0.123 0.000 1.168 101 I CB 1.720 39.791 38.000 0.119 0.000 1.343 101 I HN -0.184 nan 8.210 nan 0.000 0.482 102 A N 6.571 129.433 122.820 0.070 0.000 2.290 102 A HA 0.784 5.104 4.320 -0.001 0.000 0.310 102 A C -0.524 177.092 177.584 0.054 0.000 1.202 102 A CA -0.546 51.523 52.037 0.054 0.000 0.837 102 A CB 0.304 19.334 19.000 0.050 0.000 1.139 102 A HN 0.707 nan 8.150 nan 0.000 0.509 103 I N 1.933 122.530 120.570 0.045 0.000 2.466 103 I HA 0.334 4.504 4.170 -0.001 0.000 0.289 103 I C -0.452 175.691 176.117 0.043 0.000 1.026 103 I CA -0.206 61.121 61.300 0.045 0.000 1.078 103 I CB 2.579 40.599 38.000 0.034 0.000 1.249 103 I HN 0.525 nan 8.210 nan 0.000 0.429 104 T N 6.922 121.508 114.554 0.053 0.000 2.864 104 T HA 0.393 4.742 4.350 -0.001 0.000 0.310 104 T C -2.657 172.072 174.700 0.048 0.000 1.040 104 T CA -1.393 60.739 62.100 0.053 0.000 0.977 104 T CB 1.301 70.212 68.868 0.071 0.000 0.976 104 T HN 0.275 nan 8.240 nan 0.000 0.459 105 P HA 0.466 nan 4.420 nan 0.000 0.292 105 P C -0.996 176.323 177.300 0.033 0.000 1.287 105 P CA -0.597 62.521 63.100 0.031 0.000 0.800 105 P CB 1.169 32.883 31.700 0.025 0.000 0.945 106 V N 3.677 123.611 119.914 0.033 0.000 2.380 106 V HA 0.256 4.375 4.120 -0.001 0.000 0.286 106 V C 0.256 176.373 176.094 0.039 0.000 1.015 106 V CA -0.512 61.811 62.300 0.038 0.000 0.834 106 V CB 1.022 32.872 31.823 0.045 0.000 1.009 106 V HN 0.485 nan 8.190 nan 0.000 0.428 107 N N 4.161 122.884 118.700 0.038 0.000 2.719 107 N HA 0.647 5.386 4.740 -0.001 0.000 0.243 107 N C -0.390 175.165 175.510 0.075 0.000 1.104 107 N CA 0.314 53.391 53.050 0.044 0.000 0.981 107 N CB 0.782 39.286 38.487 0.029 0.000 1.290 107 N HN 0.912 nan 8.380 nan 0.000 0.513 108 A N 1.707 124.591 122.820 0.107 0.000 2.599 108 A HA 0.578 4.897 4.320 -0.001 0.000 0.290 108 A C -1.977 175.707 177.584 0.167 0.000 1.101 108 A CA -0.749 51.358 52.037 0.116 0.000 0.674 108 A CB 0.867 19.910 19.000 0.070 0.000 1.277 108 A HN 0.432 nan 8.150 nan 0.000 0.419 109 L N 1.353 122.643 121.223 0.111 0.000 2.294 109 L HA 0.656 4.995 4.340 -0.001 0.000 0.283 109 L C -1.030 175.853 176.870 0.022 0.000 1.015 109 L CA -0.198 54.675 54.840 0.055 0.000 0.831 109 L CB 0.421 42.407 42.059 -0.121 0.000 1.217 109 L HN 0.612 nan 8.230 nan 0.000 0.420 110 L N 3.249 124.494 121.223 0.037 0.000 2.421 110 L HA 0.458 4.798 4.340 -0.001 0.000 0.263 110 L C -0.041 176.835 176.870 0.009 0.000 1.122 110 L CA -0.932 53.923 54.840 0.024 0.000 0.804 110 L CB 1.136 43.215 42.059 0.034 0.000 1.150 110 L HN 0.651 nan 8.230 nan 0.000 0.457 111 D N -1.066 119.338 120.400 0.007 0.000 2.466 111 D HA 0.087 4.727 4.640 -0.001 0.000 0.262 111 D C 0.241 176.546 176.300 0.008 0.000 1.177 111 D CA -0.536 53.465 54.000 0.002 0.000 1.035 111 D CB 0.635 41.434 40.800 -0.001 0.000 1.105 111 D HN 0.345 nan 8.370 nan 0.000 0.551 112 D N -0.387 120.017 120.400 0.006 0.000 2.117 112 D HA -0.105 4.535 4.640 -0.001 0.000 0.197 112 D C 1.961 178.268 176.300 0.011 0.000 0.987 112 D CA 2.071 56.076 54.000 0.009 0.000 0.829 112 D CB -0.642 40.161 40.800 0.007 0.000 0.961 112 D HN 0.535 nan 8.370 nan 0.000 0.460 113 A N 0.866 123.691 122.820 0.009 0.000 1.902 113 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 113 A C 2.084 179.677 177.584 0.014 0.000 1.181 113 A CA 1.573 53.615 52.037 0.010 0.000 0.623 113 A CB -0.519 18.486 19.000 0.007 0.000 0.818 113 A HN 0.202 nan 8.150 nan 0.000 0.443 114 E N -0.157 120.053 120.200 0.016 0.000 2.072 114 E HA -0.079 4.271 4.350 -0.001 0.000 0.191 114 E C 1.918 178.536 176.600 0.030 0.000 0.985 114 E CA 0.954 57.368 56.400 0.023 0.000 0.801 114 E CB -0.253 29.461 29.700 0.023 0.000 0.750 114 E HN 0.591 nan 8.360 nan 0.000 0.452 115 L N 0.568 121.807 121.223 0.027 0.000 2.131 115 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 115 L C 2.520 179.409 176.870 0.032 0.000 1.092 115 L CA 0.853 55.711 54.840 0.030 0.000 0.759 115 L CB -0.475 41.598 42.059 0.023 0.000 0.903 115 L HN 0.185 nan 8.230 nan 0.000 0.435 116 A N 0.118 122.952 122.820 0.023 0.000 1.877 116 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 116 A C 2.546 180.146 177.584 0.027 0.000 1.186 116 A CA 1.784 53.832 52.037 0.018 0.000 0.620 116 A CB -0.683 18.323 19.000 0.010 0.000 0.822 116 A HN 0.399 nan 8.150 nan 0.000 0.443 117 A N -0.702 122.136 122.820 0.029 0.000 1.877 117 A HA -0.030 4.289 4.320 -0.001 0.000 0.216 117 A C 2.174 179.794 177.584 0.060 0.000 1.186 117 A CA 1.756 53.812 52.037 0.033 0.000 0.620 117 A CB -0.664 18.353 19.000 0.028 0.000 0.822 117 A HN 0.600 nan 8.150 nan 0.000 0.443 118 L N -0.143 121.129 121.223 0.081 0.000 2.027 118 L HA -0.091 4.249 4.340 -0.001 0.000 0.206 118 L C 2.306 179.316 176.870 0.233 0.000 1.074 118 L CA 1.687 56.618 54.840 0.152 0.000 0.745 118 L CB -0.390 41.739 42.059 0.118 0.000 0.898 118 L HN 0.440 nan 8.230 nan 0.000 0.433 119 I N -0.461 120.188 120.570 0.132 0.000 2.163 119 I HA -0.348 3.821 4.170 -0.001 0.000 0.243 119 I C 2.554 178.755 176.117 0.140 0.000 1.085 119 I CA 1.364 62.740 61.300 0.128 0.000 1.347 119 I CB -0.620 37.412 38.000 0.054 0.000 1.044 119 I HN 0.354 nan 8.210 nan 0.000 0.408 120 A N 0.132 122.999 122.820 0.078 0.000 2.024 120 A HA -0.228 4.091 4.320 -0.001 0.000 0.220 120 A C 2.034 179.635 177.584 0.028 0.000 1.164 120 A CA 1.658 53.719 52.037 0.040 0.000 0.643 120 A CB -0.606 18.402 19.000 0.013 0.000 0.806 120 A HN 0.511 nan 8.150 nan 0.000 0.451 121 E N -1.141 119.077 120.200 0.030 0.000 2.502 121 E HA 0.042 4.392 4.350 -0.001 0.000 0.194 121 E C -0.341 176.051 176.600 -0.347 0.000 1.062 121 E CA 0.019 56.342 56.400 -0.128 0.000 0.867 121 E CB 0.023 29.632 29.700 -0.152 0.000 0.888 121 E HN 0.795 nan 8.360 nan 0.000 0.510 122 H N -1.163 117.919 119.070 0.019 0.000 2.797 122 H HA 0.185 4.740 4.556 -0.001 0.000 0.362 122 H C 0.311 175.656 175.328 0.029 0.000 1.183 122 H CA -0.775 55.288 56.048 0.026 0.000 1.197 122 H CB 1.242 31.023 29.762 0.033 0.000 1.835 122 H HN -0.133 nan 8.280 nan 0.000 0.567 123 D N 0.154 120.642 120.400 0.147 0.000 2.271 123 D HA 0.068 4.707 4.640 -0.001 0.000 0.206 123 D C -0.029 176.343 176.300 0.119 0.000 0.967 123 D CA 0.774 54.835 54.000 0.101 0.000 0.867 123 D CB 1.007 41.852 40.800 0.075 0.000 0.960 123 D HN 0.154 nan 8.370 nan 0.000 0.509 124 L N 0.170 121.480 121.223 0.144 0.000 2.556 124 L HA 0.302 4.642 4.340 -0.001 0.000 0.257 124 L C -1.923 175.006 176.870 0.099 0.000 0.955 124 L CA -0.595 54.318 54.840 0.121 0.000 0.850 124 L CB 2.438 44.557 42.059 0.101 0.000 1.398 124 L HN -0.373 nan 8.230 nan 0.000 0.412 125 V N 4.141 124.109 119.914 0.090 0.000 2.604 125 V HA 0.532 4.651 4.120 -0.001 0.000 0.305 125 V C -0.663 175.464 176.094 0.055 0.000 1.043 125 V CA -0.578 61.749 62.300 0.045 0.000 0.888 125 V CB 1.801 33.655 31.823 0.052 0.000 0.995 125 V HN 0.489 nan 8.190 nan 0.000 0.429 126 L N 3.548 124.787 121.223 0.027 0.000 2.307 126 L HA 0.513 4.852 4.340 -0.001 0.000 0.284 126 L C -0.154 176.731 176.870 0.026 0.000 1.023 126 L CA 0.005 54.866 54.840 0.035 0.000 0.810 126 L CB 1.456 43.533 42.059 0.029 0.000 1.231 126 L HN 0.663 nan 8.230 nan 0.000 0.423 127 D N 2.449 122.868 120.400 0.032 0.000 2.396 127 D HA 0.203 4.842 4.640 -0.001 0.000 0.225 127 D C -0.606 175.705 176.300 0.018 0.000 1.121 127 D CA -0.247 53.761 54.000 0.013 0.000 0.853 127 D CB 0.800 41.592 40.800 -0.015 0.000 1.043 127 D HN 0.494 nan 8.370 nan 0.000 0.500 128 C N 4.124 123.435 119.300 0.019 0.000 2.624 128 C HA 0.296 4.755 4.460 -0.001 0.000 0.263 128 C C 0.949 175.957 174.990 0.029 0.000 1.587 128 C CA -0.459 58.575 59.018 0.026 0.000 1.718 128 C CB -1.473 26.281 27.740 0.023 0.000 3.050 128 C HN 0.703 nan 8.230 nan 0.000 0.517 129 T N -1.996 112.577 114.554 0.032 0.000 2.867 129 T HA 0.497 4.847 4.350 -0.001 0.000 0.286 129 T C 0.205 174.938 174.700 0.056 0.000 1.022 129 T CA 0.123 62.252 62.100 0.048 0.000 0.933 129 T CB 1.044 69.945 68.868 0.054 0.000 1.280 129 T HN 0.329 nan 8.240 nan 0.000 0.566 130 D N -1.302 119.142 120.400 0.073 0.000 2.692 130 D HA 0.194 4.833 4.640 -0.001 0.000 0.290 130 D C -0.568 175.785 176.300 0.088 0.000 1.455 130 D CA -0.670 53.374 54.000 0.074 0.000 0.796 130 D CB -1.052 39.787 40.800 0.066 0.000 1.131 130 D HN 0.801 nan 8.370 nan 0.000 0.467 131 N N -2.157 116.602 118.700 0.099 0.000 2.446 131 N HA 0.164 4.903 4.740 -0.001 0.000 0.272 131 N C -0.305 175.284 175.510 0.131 0.000 1.127 131 N CA -0.994 52.122 53.050 0.111 0.000 0.896 131 N CB 1.827 40.372 38.487 0.097 0.000 1.658 131 N HN -0.212 nan 8.380 nan 0.000 0.483 132 V N 1.319 121.335 119.914 0.171 0.000 2.759 132 V HA -0.070 4.049 4.120 -0.001 0.000 0.256 132 V C 2.097 178.281 176.094 0.150 0.000 1.080 132 V CA 2.291 64.726 62.300 0.225 0.000 1.101 132 V CB -0.966 31.029 31.823 0.286 0.000 0.698 132 V HN 0.883 nan 8.190 nan 0.000 0.477 133 A N -0.566 122.314 122.820 0.101 0.000 1.858 133 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 133 A C 2.430 180.048 177.584 0.058 0.000 1.190 133 A CA 2.239 54.315 52.037 0.066 0.000 0.617 133 A CB -0.927 18.098 19.000 0.042 0.000 0.827 133 A HN 0.498 nan 8.150 nan 0.000 0.443 134 V N -0.053 119.895 119.914 0.058 0.000 2.548 134 V HA -0.179 3.940 4.120 -0.001 0.000 0.249 134 V C 2.484 178.593 176.094 0.025 0.000 1.055 134 V CA 2.084 64.410 62.300 0.044 0.000 1.065 134 V CB -0.693 31.165 31.823 0.058 0.000 0.681 134 V HN 0.610 nan 8.190 nan 0.000 0.462 135 R N 0.278 120.791 120.500 0.021 0.000 2.091 135 R HA -0.144 4.195 4.340 -0.001 0.000 0.238 135 R C 2.187 178.460 176.300 -0.044 0.000 1.136 135 R CA 1.910 57.957 56.100 -0.089 0.000 0.959 135 R CB -0.506 29.684 30.300 -0.184 0.000 0.856 135 R HN 0.513 nan 8.270 nan 0.000 0.437 136 N N 0.740 119.498 118.700 0.098 0.000 2.142 136 N HA -0.158 4.581 4.740 -0.001 0.000 0.186 136 N C 1.752 177.292 175.510 0.050 0.000 1.023 136 N CA 1.145 54.268 53.050 0.121 0.000 0.852 136 N CB -0.141 38.404 38.487 0.096 0.000 0.998 136 N HN 0.340 nan 8.380 nan 0.000 0.424 137 Q N 0.434 120.254 119.800 0.034 0.000 2.061 137 Q HA -0.054 4.286 4.340 -0.001 0.000 0.204 137 Q C 2.179 178.190 176.000 0.018 0.000 0.984 137 Q CA 0.997 56.812 55.803 0.022 0.000 0.846 137 Q CB -0.103 28.647 28.738 0.020 0.000 0.902 137 Q HN 0.359 nan 8.270 nan 0.000 0.421 138 L N 0.746 121.976 121.223 0.012 0.000 2.046 138 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 138 L C 2.403 179.291 176.870 0.029 0.000 1.077 138 L CA 1.067 55.915 54.840 0.014 0.000 0.747 138 L CB -0.704 41.356 42.059 0.001 0.000 0.896 138 L HN 0.410 nan 8.230 nan 0.000 0.432 139 N N 0.529 119.246 118.700 0.028 0.000 2.244 139 N HA -0.179 4.560 4.740 -0.001 0.000 0.183 139 N C 1.852 177.391 175.510 0.048 0.000 1.016 139 N CA 1.254 54.349 53.050 0.074 0.000 0.866 139 N CB 0.190 38.716 38.487 0.066 0.000 0.980 139 N HN 0.316 nan 8.380 nan 0.000 0.430 140 A N 0.600 123.437 122.820 0.029 0.000 1.873 140 A HA 0.037 4.357 4.320 -0.001 0.000 0.215 140 A C 2.333 179.938 177.584 0.036 0.000 1.186 140 A CA 1.726 53.783 52.037 0.034 0.000 0.616 140 A CB -1.263 17.748 19.000 0.019 0.000 0.823 140 A HN 0.463 nan 8.150 nan 0.000 0.442 141 G N -1.179 107.625 108.800 0.007 0.000 2.408 141 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.217 141 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.217 141 G C 1.546 176.403 174.900 -0.071 0.000 1.150 141 G CA 1.252 46.343 45.100 -0.013 0.000 0.776 141 G HN 0.511 nan 8.290 nan 0.000 0.542 142 C N -0.200 119.038 119.300 -0.103 0.000 2.446 142 C HA 0.063 4.523 4.460 -0.001 0.000 0.277 142 C C 2.396 176.971 174.990 -0.691 0.000 1.275 142 C CA 0.603 59.481 59.018 -0.233 0.000 1.727 142 C CB -1.117 26.612 27.740 -0.019 0.000 2.010 142 C HN 0.480 nan 8.230 nan 0.000 0.486 143 F N 2.541 121.901 119.950 -0.983 0.000 2.069 143 F HA -0.113 4.414 4.527 -0.001 0.000 0.298 143 F C 2.343 177.911 175.800 -0.388 0.000 1.113 143 F CA 1.702 59.153 58.000 -0.914 0.000 1.214 143 F CB -0.716 38.050 39.000 -0.389 0.000 0.978 143 F HN 0.157 nan 8.300 nan 0.000 0.474 144 A N 0.316 122.972 122.820 -0.273 0.000 1.883 144 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 144 A C 2.259 179.680 177.584 -0.273 0.000 1.186 144 A CA 2.031 53.917 52.037 -0.252 0.000 0.624 144 A CB -1.571 17.397 19.000 -0.053 0.000 0.822 144 A HN 0.551 nan 8.150 nan 0.000 0.444 145 A N -2.194 120.498 122.820 -0.214 0.000 2.275 145 A HA 0.313 4.632 4.320 -0.001 0.000 0.212 145 A C 0.734 178.231 177.584 -0.146 0.000 1.201 145 A CA 0.642 52.593 52.037 -0.144 0.000 0.843 145 A CB -0.031 18.924 19.000 -0.075 0.000 0.873 145 A HN 0.316 nan 8.150 nan 0.000 0.492 146 K N -0.866 119.395 120.400 -0.233 0.000 3.096 146 K HA -0.123 4.196 4.320 -0.001 0.000 0.266 146 K C -0.579 176.033 176.600 0.020 0.000 1.043 146 K CA 0.699 56.916 56.287 -0.116 0.000 0.758 146 K CB -2.769 29.686 32.500 -0.075 0.000 1.260 146 K HN 0.287 nan 8.250 nan 0.000 0.481 147 V N 1.928 121.853 119.914 0.019 0.000 2.347 147 V HA 0.244 4.363 4.120 -0.001 0.000 0.280 147 V C -1.776 174.468 176.094 0.250 0.000 1.021 147 V CA -1.828 60.537 62.300 0.108 0.000 0.847 147 V CB 1.681 33.549 31.823 0.075 0.000 0.990 147 V HN 0.048 nan 8.190 nan 0.000 0.444 148 P HA 0.099 nan 4.420 nan 0.000 0.266 148 P C -0.822 176.648 177.300 0.284 0.000 1.195 148 P CA -0.134 63.148 63.100 0.303 0.000 0.768 148 P CB 0.694 32.498 31.700 0.173 0.000 0.838 149 L N 4.664 126.087 121.223 0.334 0.000 2.356 149 L HA 0.420 4.760 4.340 -0.001 0.000 0.277 149 L C -1.101 175.893 176.870 0.206 0.000 0.996 149 L CA -0.582 54.435 54.840 0.295 0.000 0.822 149 L CB 1.951 44.269 42.059 0.431 0.000 1.256 149 L HN 0.040 nan 8.230 nan 0.000 0.413 150 V N 4.153 124.142 119.914 0.126 0.000 2.334 150 V HA 0.486 4.606 4.120 -0.001 0.000 0.281 150 V C 0.086 176.221 176.094 0.067 0.000 1.016 150 V CA -0.350 61.986 62.300 0.061 0.000 0.832 150 V CB 1.195 33.042 31.823 0.041 0.000 0.999 150 V HN 0.839 nan 8.190 nan 0.000 0.439 151 S N 3.920 119.659 115.700 0.065 0.000 2.433 151 S HA 0.791 5.261 4.470 -0.001 0.000 0.310 151 S C 0.132 174.769 174.600 0.061 0.000 1.097 151 S CA -0.201 58.048 58.200 0.082 0.000 1.103 151 S CB 0.900 64.222 63.200 0.204 0.000 0.992 151 S HN 0.985 nan 8.310 nan 0.000 0.469 152 G N 2.342 111.176 108.800 0.056 0.000 2.524 152 G HA2 0.800 4.760 3.960 -0.001 0.000 0.310 152 G HA3 0.800 4.760 3.960 -0.001 0.000 0.310 152 G C -1.188 173.755 174.900 0.071 0.000 1.279 152 G CA -0.537 44.601 45.100 0.063 0.000 0.974 152 G HN 1.024 nan 8.290 nan 0.000 0.484 153 A N -0.249 122.619 122.820 0.080 0.000 2.572 153 A HA 1.024 5.344 4.320 -0.001 0.000 0.295 153 A C -0.557 177.064 177.584 0.063 0.000 1.072 153 A CA -0.156 51.925 52.037 0.074 0.000 0.691 153 A CB 1.858 20.915 19.000 0.095 0.000 1.291 153 A HN 2.354 nan 8.150 nan 0.000 0.404 154 A N 0.592 123.440 122.820 0.047 0.000 2.540 154 A HA 0.801 5.120 4.320 -0.001 0.000 0.297 154 A C -1.503 176.091 177.584 0.016 0.000 1.056 154 A CA -0.206 51.852 52.037 0.035 0.000 0.700 154 A CB 1.057 20.088 19.000 0.051 0.000 1.280 154 A HN 2.012 nan 8.150 nan 0.000 0.398 155 I N 0.847 121.413 120.570 -0.006 0.000 2.984 155 I HA 0.648 4.818 4.170 -0.001 0.000 0.303 155 I C 0.667 176.763 176.117 -0.035 0.000 1.381 155 I CA -0.050 61.241 61.300 -0.014 0.000 0.988 155 I CB 1.807 39.796 38.000 -0.017 0.000 1.307 155 I HN 1.056 nan 8.210 nan 0.000 0.460 156 R N 2.856 123.337 120.500 -0.033 0.000 3.904 156 R HA -0.232 4.107 4.340 -0.001 0.000 0.374 156 R C -0.005 176.253 176.300 -0.070 0.000 0.252 156 R CA 2.304 58.375 56.100 -0.048 0.000 1.215 156 R CB -1.066 29.200 30.300 -0.057 0.000 0.955 156 R HN 0.607 nan 8.270 nan 0.000 0.578 157 M N 0.856 120.390 119.600 -0.109 0.000 2.875 157 M HA 0.271 4.751 4.480 -0.001 0.000 0.403 157 M C -0.885 175.258 176.300 -0.262 0.000 1.304 157 M CA 0.255 55.449 55.300 -0.176 0.000 0.854 157 M CB 0.900 33.397 32.600 -0.171 0.000 1.415 157 M HN 0.343 nan 8.290 nan 0.000 0.505 158 E N 0.085 120.174 120.200 -0.185 0.000 2.246 158 E HA 0.672 5.021 4.350 -0.001 0.000 0.266 158 E C -0.835 175.712 176.600 -0.088 0.000 0.880 158 E CA -0.333 55.959 56.400 -0.182 0.000 0.762 158 E CB 2.520 32.145 29.700 -0.125 0.000 1.180 158 E HN 0.377 nan 8.360 nan 0.000 0.416 159 G N 2.625 111.402 108.800 -0.038 0.000 2.569 159 G HA2 0.567 4.527 3.960 -0.001 0.000 0.300 159 G HA3 0.567 4.527 3.960 -0.001 0.000 0.300 159 G C -1.228 173.733 174.900 0.103 0.000 1.269 159 G CA -0.348 44.801 45.100 0.082 0.000 0.959 159 G HN 0.466 nan 8.290 nan 0.000 0.478 160 Q N -0.830 119.032 119.800 0.103 0.000 2.391 160 Q HA 0.555 4.894 4.340 -0.001 0.000 0.279 160 Q C -1.628 174.428 176.000 0.094 0.000 1.028 160 Q CA -0.661 55.202 55.803 0.100 0.000 0.836 160 Q CB 3.320 32.111 28.738 0.088 0.000 1.414 160 Q HN 0.628 nan 8.270 nan 0.000 0.397 161 I N -0.054 120.562 120.570 0.076 0.000 2.686 161 I HA 0.670 4.840 4.170 -0.001 0.000 0.295 161 I C -1.579 174.525 176.117 -0.022 0.000 1.114 161 I CA -0.113 61.209 61.300 0.036 0.000 1.038 161 I CB 2.450 40.465 38.000 0.025 0.000 1.238 161 I HN 0.542 nan 8.210 nan 0.000 0.420 162 T N 5.709 120.207 114.554 -0.094 0.000 2.933 162 T HA 0.477 4.827 4.350 -0.001 0.000 0.305 162 T C -1.224 173.217 174.700 -0.431 0.000 1.092 162 T CA -0.425 61.489 62.100 -0.310 0.000 1.008 162 T CB 2.076 70.634 68.868 -0.517 0.000 1.102 162 T HN 0.305 nan 8.240 nan 0.000 0.469 163 V N 3.356 122.999 119.914 -0.451 0.000 2.370 163 V HA 0.500 4.620 4.120 -0.001 0.000 0.283 163 V C -0.909 174.854 176.094 -0.551 0.000 1.023 163 V CA -0.711 61.376 62.300 -0.354 0.000 0.857 163 V CB 0.519 32.240 31.823 -0.170 0.000 0.985 163 V HN 0.796 nan 8.190 nan 0.000 0.443 164 F N 2.913 122.795 119.950 -0.113 0.000 2.361 164 F HA 0.344 4.871 4.527 -0.000 0.000 0.364 164 F C 1.446 177.012 175.800 -0.391 0.000 1.120 164 F CA -0.508 57.283 58.000 -0.349 0.000 1.102 164 F CB 1.776 40.457 39.000 -0.532 0.000 1.183 164 F HN 0.597 nan 8.300 nan 0.000 0.476 165 T N -1.275 113.203 114.554 -0.127 0.000 3.060 165 T HA 0.038 4.387 4.350 -0.001 0.000 0.249 165 T C 0.393 175.164 174.700 0.118 0.000 1.079 165 T CA 0.030 62.142 62.100 0.020 0.000 1.013 165 T CB -0.736 68.153 68.868 0.034 0.000 0.975 165 T HN 0.570 nan 8.240 nan 0.000 0.518 166 Y N 1.450 121.873 120.300 0.206 0.000 3.491 166 Y HA -0.200 4.350 4.550 -0.001 0.000 0.215 166 Y C 0.664 176.636 175.900 0.120 0.000 1.219 166 Y CA -0.132 58.082 58.100 0.191 0.000 1.485 166 Y CB -2.388 36.163 38.460 0.152 0.000 1.450 166 Y HN 0.355 nan 8.280 nan 0.000 0.603 167 Q N 0.681 120.583 119.800 0.170 0.000 2.407 167 Q HA 0.141 4.480 4.340 -0.001 0.000 0.214 167 Q C 0.311 176.390 176.000 0.132 0.000 1.043 167 Q CA -0.286 55.591 55.803 0.124 0.000 0.983 167 Q CB 0.480 29.267 28.738 0.081 0.000 1.211 167 Q HN 0.235 nan 8.270 nan 0.000 0.564 168 D N -0.056 120.403 120.400 0.097 0.000 2.458 168 D HA 0.190 4.829 4.640 -0.001 0.000 0.243 168 D C 0.970 177.322 176.300 0.088 0.000 1.146 168 D CA 1.261 55.317 54.000 0.094 0.000 0.877 168 D CB 0.596 41.435 40.800 0.065 0.000 1.176 168 D HN 0.740 nan 8.370 nan 0.000 0.461 169 G N 2.605 111.462 108.800 0.096 0.000 2.199 169 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.254 169 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.254 169 G C 0.368 175.314 174.900 0.078 0.000 0.982 169 G CA 0.463 45.608 45.100 0.075 0.000 0.632 169 G HN 0.610 nan 8.290 nan 0.000 0.529 170 E N 1.967 122.228 120.200 0.100 0.000 2.266 170 E HA 0.534 4.883 4.350 -0.001 0.000 0.277 170 E C -1.992 174.680 176.600 0.121 0.000 1.018 170 E CA -2.112 54.348 56.400 0.099 0.000 0.840 170 E CB 1.688 31.444 29.700 0.094 0.000 1.082 170 E HN 0.209 nan 8.360 nan 0.000 0.395 171 P HA 0.035 nan 4.420 nan 0.000 0.274 171 P C -0.128 177.261 177.300 0.149 0.000 1.237 171 P CA -0.521 62.648 63.100 0.116 0.000 0.793 171 P CB 0.686 32.465 31.700 0.131 0.000 0.977 172 C N 0.621 119.928 119.300 0.011 0.000 2.656 172 C HA 0.418 4.878 4.460 -0.001 0.000 0.404 172 C C 1.784 176.483 174.990 -0.485 0.000 1.423 172 C CA -0.542 58.360 59.018 -0.194 0.000 1.784 172 C CB -0.401 27.303 27.740 -0.061 0.000 2.093 172 C HN 0.637 nan 8.230 nan 0.000 0.492 173 Y N 0.877 120.576 120.300 -1.001 0.000 2.314 173 Y HA 0.058 4.608 4.550 -0.001 0.000 0.293 173 Y C 2.675 178.425 175.900 -0.249 0.000 1.129 173 Y CA 2.150 59.820 58.100 -0.717 0.000 1.201 173 Y CB -0.467 37.631 38.460 -0.603 0.000 0.999 173 Y HN 0.772 nan 8.280 nan 0.000 0.541 174 R N -0.109 120.218 120.500 -0.288 0.000 2.115 174 R HA -0.120 4.220 4.340 -0.001 0.000 0.230 174 R C 2.177 178.297 176.300 -0.299 0.000 1.111 174 R CA 1.611 57.525 56.100 -0.309 0.000 0.976 174 R CB -1.363 28.816 30.300 -0.202 0.000 0.870 174 R HN 0.487 nan 8.270 nan 0.000 0.445 175 C N -0.117 119.050 119.300 -0.222 0.000 2.403 175 C HA -0.098 4.362 4.460 -0.001 0.000 0.279 175 C C 2.392 177.288 174.990 -0.158 0.000 1.269 175 C CA 0.858 59.790 59.018 -0.144 0.000 1.774 175 C CB -1.094 26.612 27.740 -0.057 0.000 1.993 175 C HN 0.566 nan 8.230 nan 0.000 0.496 176 L N 1.659 122.748 121.223 -0.224 0.000 2.145 176 L HA 0.050 4.389 4.340 -0.001 0.000 0.201 176 L C 2.614 179.218 176.870 -0.443 0.000 1.075 176 L CA 2.573 57.291 54.840 -0.203 0.000 0.773 176 L CB -0.973 41.032 42.059 -0.090 0.000 0.936 176 L HN 0.326 nan 8.230 nan 0.000 0.451 177 S N 0.155 115.372 115.700 -0.805 0.000 2.481 177 S HA -0.144 4.325 4.470 -0.001 0.000 0.231 177 S C 1.936 175.904 174.600 -1.053 0.000 0.996 177 S CA 0.666 58.116 58.200 -1.251 0.000 0.942 177 S CB -0.641 62.018 63.200 -0.902 0.000 0.768 177 S HN 0.618 nan 8.310 nan 0.000 0.520 178 R N 1.975 122.134 120.500 -0.569 0.000 2.285 178 R HA 0.216 4.555 4.340 -0.001 0.000 0.213 178 R C 1.405 177.525 176.300 -0.301 0.000 1.068 178 R CA 0.802 56.683 56.100 -0.365 0.000 1.004 178 R CB -1.681 28.484 30.300 -0.225 0.000 0.873 178 R HN 0.510 nan 8.270 nan 0.000 0.467 179 L N 0.777 121.813 121.223 -0.312 0.000 2.627 179 L HA 0.334 4.673 4.340 -0.001 0.000 0.232 179 L C -0.403 176.520 176.870 0.088 0.000 1.150 179 L CA -0.319 54.479 54.840 -0.070 0.000 0.917 179 L CB -0.481 41.603 42.059 0.041 0.000 1.104 179 L HN 0.183 nan 8.230 nan 0.000 0.445 180 F N -4.012 115.911 119.950 -0.044 0.000 2.773 180 F HA 0.706 5.232 4.527 -0.001 0.000 0.314 180 F C 0.612 176.400 175.800 -0.020 0.000 1.160 180 F CA -1.349 56.636 58.000 -0.026 0.000 0.920 180 F CB -0.228 38.761 39.000 -0.018 0.000 1.323 180 F HN -0.154 nan 8.300 nan 0.000 0.457 190 A N 1.553 124.374 122.820 0.003 0.000 2.316 190 A HA 0.685 5.004 4.320 -0.001 0.000 0.284 190 A C 0.460 178.042 177.584 -0.003 0.000 1.115 190 A CA 0.385 52.419 52.037 -0.004 0.000 0.812 190 A CB 0.696 19.691 19.000 -0.008 0.000 1.064 190 A HN 0.290 nan 8.150 nan 0.000 0.489 191 G N -1.053 107.742 108.800 -0.008 0.000 2.621 191 G HA2 0.498 4.457 3.960 -0.001 0.000 0.271 191 G HA3 0.498 4.457 3.960 -0.001 0.000 0.271 191 G C -0.619 174.276 174.900 -0.008 0.000 1.236 191 G CA 0.132 45.228 45.100 -0.006 0.000 0.958 191 G HN 1.647 nan 8.290 nan 0.000 0.512 192 V N 0.323 120.234 119.914 -0.005 0.000 2.852 192 V HA 0.527 4.646 4.120 -0.001 0.000 0.300 192 V C -0.837 175.256 176.094 -0.001 0.000 1.205 192 V CA -0.908 61.390 62.300 -0.004 0.000 0.940 192 V CB 1.943 33.769 31.823 0.005 0.000 1.047 192 V HN 0.908 nan 8.190 nan 0.000 0.429 193 M N 6.805 126.402 119.600 -0.005 0.000 2.185 193 M HA 0.635 5.115 4.480 -0.001 0.000 0.357 193 M C 1.157 177.468 176.300 0.019 0.000 1.260 193 M CA 1.149 56.450 55.300 0.002 0.000 1.124 193 M CB 1.173 33.767 32.600 -0.009 0.000 1.600 193 M HN 0.983 nan 8.290 nan 0.000 0.467 194 A N 6.983 129.816 122.820 0.021 0.000 1.859 194 A HA -0.089 4.231 4.320 -0.001 0.000 0.218 194 A C -0.746 176.864 177.584 0.043 0.000 1.209 194 A CA 1.916 53.970 52.037 0.028 0.000 0.639 194 A CB -2.469 16.545 19.000 0.023 0.000 0.835 194 A HN 0.850 nan 8.150 nan 0.000 0.450 195 P HA -0.117 nan 4.420 nan 0.000 0.223 195 P C 1.482 178.845 177.300 0.106 0.000 1.144 195 P CA 0.801 63.944 63.100 0.073 0.000 0.783 195 P CB -0.199 31.546 31.700 0.075 0.000 0.771 196 L N -0.511 120.777 121.223 0.107 0.000 2.042 196 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 196 L C 2.152 179.105 176.870 0.138 0.000 1.076 196 L CA 1.807 56.741 54.840 0.157 0.000 0.749 196 L CB -1.354 40.750 42.059 0.075 0.000 0.893 196 L HN -0.173 nan 8.230 nan 0.000 0.432 197 I N -0.025 120.598 120.570 0.089 0.000 2.361 197 I HA -0.156 4.014 4.170 -0.001 0.000 0.251 197 I C 2.377 178.541 176.117 0.079 0.000 1.133 197 I CA 1.466 62.811 61.300 0.074 0.000 1.413 197 I CB -1.025 37.005 38.000 0.049 0.000 1.073 197 I HN 0.355 nan 8.210 nan 0.000 0.424 198 G N -0.530 108.319 108.800 0.083 0.000 2.421 198 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.216 198 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.216 198 G C 1.734 176.680 174.900 0.077 0.000 1.171 198 G CA 1.059 46.214 45.100 0.091 0.000 0.775 198 G HN 0.288 nan 8.290 nan 0.000 0.543 199 V N 1.526 121.482 119.914 0.070 0.000 2.237 199 V HA -0.150 3.970 4.120 -0.001 0.000 0.245 199 V C 2.779 178.891 176.094 0.029 0.000 1.046 199 V CA 1.317 63.626 62.300 0.014 0.000 1.007 199 V CB -0.382 31.419 31.823 -0.037 0.000 0.638 199 V HN 0.248 nan 8.190 nan 0.000 0.445 200 I N 1.084 121.704 120.570 0.084 0.000 2.315 200 I HA -0.107 4.063 4.170 -0.001 0.000 0.248 200 I C 2.623 178.776 176.117 0.060 0.000 1.117 200 I CA 1.880 63.229 61.300 0.082 0.000 1.404 200 I CB -1.975 36.091 38.000 0.110 0.000 1.071 200 I HN 0.390 nan 8.210 nan 0.000 0.419 201 G N 0.264 109.106 108.800 0.069 0.000 2.422 201 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.218 201 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.218 201 G C 1.777 176.729 174.900 0.086 0.000 1.146 201 G CA 0.963 46.108 45.100 0.075 0.000 0.769 201 G HN 0.420 nan 8.290 nan 0.000 0.547 202 S N 0.474 116.219 115.700 0.074 0.000 2.383 202 S HA 0.039 4.509 4.470 -0.001 0.000 0.227 202 S C 2.263 176.842 174.600 -0.035 0.000 1.026 202 S CA 0.558 58.768 58.200 0.015 0.000 0.981 202 S CB -0.187 62.953 63.200 -0.101 0.000 0.818 202 S HN 0.293 nan 8.310 nan 0.000 0.472 203 L N 1.435 122.642 121.223 -0.027 0.000 2.046 203 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 203 L C 2.812 179.675 176.870 -0.011 0.000 1.077 203 L CA 1.231 56.050 54.840 -0.036 0.000 0.747 203 L CB -0.561 41.484 42.059 -0.022 0.000 0.896 203 L HN 0.359 nan 8.230 nan 0.000 0.432 204 Q N -0.343 119.467 119.800 0.015 0.000 2.061 204 Q HA -0.237 4.103 4.340 -0.001 0.000 0.204 204 Q C 2.454 178.472 176.000 0.030 0.000 0.984 204 Q CA 1.724 57.542 55.803 0.025 0.000 0.846 204 Q CB -0.330 28.431 28.738 0.039 0.000 0.902 204 Q HN 0.578 nan 8.270 nan 0.000 0.421 205 A N 0.865 123.712 122.820 0.045 0.000 1.908 205 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 205 A C 2.061 179.661 177.584 0.027 0.000 1.181 205 A CA 1.843 53.915 52.037 0.059 0.000 0.627 205 A CB -0.537 18.532 19.000 0.115 0.000 0.818 205 A HN 0.371 nan 8.150 nan 0.000 0.445 206 M N -0.411 119.183 119.600 -0.009 0.000 2.086 206 M HA -0.118 4.362 4.480 -0.001 0.000 0.261 206 M C 1.730 178.031 176.300 0.002 0.000 1.067 206 M CA 1.973 57.258 55.300 -0.025 0.000 1.116 206 M CB -0.498 32.063 32.600 -0.065 0.000 1.348 206 M HN 0.362 nan 8.290 nan 0.000 0.407 207 E N 0.171 120.369 120.200 -0.003 0.000 2.106 207 E HA -0.100 4.250 4.350 -0.001 0.000 0.192 207 E C 2.112 178.730 176.600 0.029 0.000 0.984 207 E CA 1.395 57.795 56.400 0.001 0.000 0.806 207 E CB -0.767 28.923 29.700 -0.017 0.000 0.750 207 E HN 0.621 nan 8.360 nan 0.000 0.458 208 A N 1.425 124.267 122.820 0.036 0.000 1.851 208 A HA -0.195 4.124 4.320 -0.001 0.000 0.216 208 A C 2.388 180.015 177.584 0.071 0.000 1.195 208 A CA 1.530 53.599 52.037 0.054 0.000 0.622 208 A CB -0.873 18.160 19.000 0.054 0.000 0.831 208 A HN 0.196 nan 8.150 nan 0.000 0.444 209 I N -0.455 120.159 120.570 0.074 0.000 2.151 209 I HA -0.335 3.834 4.170 -0.001 0.000 0.243 209 I C 2.546 178.762 176.117 0.164 0.000 1.080 209 I CA 1.943 63.308 61.300 0.109 0.000 1.339 209 I CB -0.295 37.753 38.000 0.080 0.000 1.039 209 I HN 0.329 nan 8.210 nan 0.000 0.409 210 K N -0.176 120.314 120.400 0.150 0.000 2.032 210 K HA -0.208 4.112 4.320 -0.001 0.000 0.209 210 K C 2.173 178.857 176.600 0.139 0.000 1.048 210 K CA 1.441 57.837 56.287 0.183 0.000 0.927 210 K CB -0.191 32.364 32.500 0.093 0.000 0.712 210 K HN 0.160 nan 8.250 nan 0.000 0.441 211 M N 0.732 120.386 119.600 0.090 0.000 2.065 211 M HA -0.143 4.336 4.480 -0.001 0.000 0.259 211 M C 2.243 178.590 176.300 0.079 0.000 1.069 211 M CA 1.630 56.974 55.300 0.074 0.000 1.110 211 M CB -0.897 31.740 32.600 0.062 0.000 1.328 211 M HN 0.162 nan 8.290 nan 0.000 0.405 212 L N -0.738 120.535 121.223 0.082 0.000 2.131 212 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 212 L C 2.065 178.964 176.870 0.048 0.000 1.092 212 L CA 1.097 55.976 54.840 0.065 0.000 0.759 212 L CB -0.643 41.456 42.059 0.066 0.000 0.903 212 L HN 0.269 nan 8.230 nan 0.000 0.435 213 A N -0.799 122.069 122.820 0.081 0.000 2.387 213 A HA 0.398 4.717 4.320 -0.001 0.000 0.234 213 A C 1.528 179.148 177.584 0.059 0.000 1.253 213 A CA 0.431 52.481 52.037 0.021 0.000 0.894 213 A CB -0.150 18.847 19.000 -0.004 0.000 0.963 213 A HN 0.414 nan 8.150 nan 0.000 0.508 214 G N -0.968 107.888 108.800 0.092 0.000 2.305 214 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.287 214 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.287 214 G C -0.164 174.841 174.900 0.174 0.000 1.036 214 G CA 0.751 45.909 45.100 0.097 0.000 0.887 214 G HN 0.802 nan 8.290 nan 0.000 0.505 215 Y N 0.788 121.122 120.300 0.056 0.000 2.331 215 Y HA 0.526 5.075 4.550 -0.001 0.000 0.338 215 Y C 0.975 176.903 175.900 0.046 0.000 0.976 215 Y CA 0.340 58.488 58.100 0.081 0.000 1.137 215 Y CB 1.139 39.720 38.460 0.202 0.000 1.172 215 Y HN 1.328 nan 8.280 nan 0.000 0.478 216 G N 5.039 113.684 108.800 -0.258 0.000 2.601 216 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.252 216 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.252 216 G C -0.930 173.902 174.900 -0.112 0.000 1.294 216 G CA -0.014 44.927 45.100 -0.265 0.000 0.912 216 G HN 0.848 nan 8.290 nan 0.000 0.574 217 K N 1.275 121.613 120.400 -0.103 0.000 2.323 217 K HA 0.563 4.883 4.320 -0.001 0.000 0.259 217 K C -2.296 174.270 176.600 -0.057 0.000 0.947 217 K CA -1.811 54.438 56.287 -0.064 0.000 0.819 217 K CB 2.251 34.713 32.500 -0.064 0.000 1.109 217 K HN 0.432 nan 8.250 nan 0.000 0.429 218 P HA 0.087 nan 4.420 nan 0.000 0.274 218 P C -0.640 176.623 177.300 -0.062 0.000 1.237 218 P CA -0.372 62.702 63.100 -0.045 0.000 0.793 218 P CB 0.975 32.656 31.700 -0.032 0.000 0.977 219 A N 1.401 124.175 122.820 -0.076 0.000 3.033 219 A HA 0.298 4.618 4.320 -0.001 0.000 0.250 219 A C 0.791 178.298 177.584 -0.129 0.000 1.633 219 A CA -0.219 51.765 52.037 -0.088 0.000 1.290 219 A CB -1.469 17.481 19.000 -0.083 0.000 1.048 219 A HN 0.540 nan 8.150 nan 0.000 0.648 220 S N -0.977 114.654 115.700 -0.114 0.000 2.646 220 S HA 0.609 5.079 4.470 -0.001 0.000 0.276 220 S C 1.089 175.633 174.600 -0.093 0.000 1.222 220 S CA 0.112 58.227 58.200 -0.142 0.000 1.014 220 S CB 1.349 64.492 63.200 -0.094 0.000 0.991 220 S HN 1.897 nan 8.310 nan 0.000 0.533 221 G N 0.629 109.381 108.800 -0.080 0.000 2.155 221 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.257 221 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.257 221 G C -0.188 174.700 174.900 -0.019 0.000 0.983 221 G CA 0.621 45.708 45.100 -0.021 0.000 0.676 221 G HN 1.202 nan 8.290 nan 0.000 0.528 222 K N -1.064 119.306 120.400 -0.049 0.000 2.556 222 K HA 0.760 5.079 4.320 -0.001 0.000 0.274 222 K C -1.089 175.490 176.600 -0.035 0.000 0.966 222 K CA -1.358 54.914 56.287 -0.025 0.000 0.865 222 K CB 1.656 34.143 32.500 -0.020 0.000 1.444 222 K HN 0.117 nan 8.250 nan 0.000 0.433 223 I N 2.188 122.763 120.570 0.009 0.000 2.354 223 I HA 0.214 4.384 4.170 -0.001 0.000 0.292 223 I C -0.605 175.534 176.117 0.037 0.000 0.989 223 I CA -1.314 60.002 61.300 0.028 0.000 1.188 223 I CB 2.006 40.044 38.000 0.063 0.000 1.342 223 I HN 0.314 nan 8.210 nan 0.000 0.457 224 V N 7.371 127.311 119.914 0.043 0.000 2.383 224 V HA 0.345 4.464 4.120 -0.001 0.000 0.275 224 V C 0.210 176.377 176.094 0.122 0.000 1.036 224 V CA -0.349 62.001 62.300 0.084 0.000 0.889 224 V CB 1.367 33.234 31.823 0.074 0.000 0.985 224 V HN 0.608 nan 8.190 nan 0.000 0.459 225 M N 6.392 126.075 119.600 0.138 0.000 2.311 225 M HA 0.447 4.926 4.480 -0.001 0.000 0.325 225 M C -1.892 174.489 176.300 0.135 0.000 1.061 225 M CA -0.734 54.632 55.300 0.109 0.000 0.957 225 M CB 1.690 34.320 32.600 0.050 0.000 1.646 225 M HN 0.730 nan 8.290 nan 0.000 0.434 226 Y N 4.506 124.752 120.300 -0.089 0.000 2.328 226 Y HA 0.424 4.973 4.550 -0.001 0.000 0.336 226 Y C -1.234 174.489 175.900 -0.295 0.000 0.960 226 Y CA -1.227 56.663 58.100 -0.350 0.000 1.134 226 Y CB 0.903 39.211 38.460 -0.253 0.000 1.166 226 Y HN 0.636 nan 8.280 nan 0.000 0.464 227 D N 5.121 125.209 120.400 -0.520 0.000 2.467 227 D HA 0.375 5.014 4.640 -0.001 0.000 0.220 227 D C 0.602 176.472 176.300 -0.717 0.000 1.103 227 D CA 0.227 53.919 54.000 -0.512 0.000 0.886 227 D CB 1.355 41.996 40.800 -0.264 0.000 1.025 227 D HN 0.791 nan 8.370 nan 0.000 0.514 228 A N 4.724 126.945 122.820 -0.998 0.000 2.015 228 A HA -0.133 4.187 4.320 -0.001 0.000 0.219 228 A C 2.063 179.458 177.584 -0.315 0.000 1.163 228 A CA 0.710 52.266 52.037 -0.802 0.000 0.646 228 A CB -0.244 18.363 19.000 -0.654 0.000 0.806 228 A HN 0.548 nan 8.150 nan 0.000 0.448 229 M N 0.289 119.728 119.600 -0.268 0.000 2.117 229 M HA -0.108 4.371 4.480 -0.001 0.000 0.262 229 M C 1.886 178.118 176.300 -0.113 0.000 1.065 229 M CA 2.163 57.372 55.300 -0.151 0.000 1.114 229 M CB -1.321 31.201 32.600 -0.130 0.000 1.361 229 M HN 0.636 nan 8.290 nan 0.000 0.408 230 T N -4.814 109.663 114.554 -0.129 0.000 3.092 230 T HA 0.113 4.463 4.350 -0.001 0.000 0.258 230 T C 0.935 175.604 174.700 -0.052 0.000 1.031 230 T CA -0.089 61.966 62.100 -0.075 0.000 0.925 230 T CB -0.833 67.995 68.868 -0.066 0.000 1.036 230 T HN 0.438 nan 8.240 nan 0.000 0.544 231 C N 2.278 121.538 119.300 -0.067 0.000 3.744 231 C HA -0.159 4.300 4.460 -0.001 0.000 0.290 231 C C 0.219 175.206 174.990 -0.005 0.000 1.385 231 C CA 0.381 59.411 59.018 0.021 0.000 2.099 231 C CB -2.555 25.248 27.740 0.104 0.000 1.359 231 C HN 0.767 nan 8.230 nan 0.000 0.629 232 Q N -0.677 119.045 119.800 -0.129 0.000 2.359 232 Q HA 0.846 5.185 4.340 -0.001 0.000 0.275 232 Q C -0.775 175.092 176.000 -0.221 0.000 1.082 232 Q CA -0.487 55.289 55.803 -0.046 0.000 0.849 232 Q CB 1.595 30.320 28.738 -0.022 0.000 1.377 232 Q HN 0.486 nan 8.270 nan 0.000 0.452 233 F N 0.562 120.567 119.950 0.091 0.000 2.557 233 F HA 0.471 4.997 4.527 -0.001 0.000 0.316 233 F C -0.337 175.490 175.800 0.045 0.000 1.141 233 F CA -0.896 57.157 58.000 0.088 0.000 0.922 233 F CB 1.571 40.600 39.000 0.050 0.000 1.194 233 F HN 0.143 nan 8.300 nan 0.000 0.443 234 R N 2.173 122.781 120.500 0.180 0.000 2.599 234 R HA 0.449 4.788 4.340 -0.001 0.000 0.295 234 R C -1.028 175.332 176.300 0.101 0.000 0.963 234 R CA -0.830 55.335 56.100 0.109 0.000 0.883 234 R CB 2.152 32.487 30.300 0.058 0.000 1.171 234 R HN 0.711 nan 8.270 nan 0.000 0.450 235 E N 3.255 123.498 120.200 0.071 0.000 2.141 235 E HA 0.327 4.677 4.350 -0.001 0.000 0.259 235 E C -0.268 176.353 176.600 0.035 0.000 0.883 235 E CA -0.440 55.990 56.400 0.050 0.000 0.744 235 E CB 1.515 31.234 29.700 0.033 0.000 1.150 235 E HN 0.184 nan 8.360 nan 0.000 0.420 236 M N 2.592 122.212 119.600 0.034 0.000 2.209 236 M HA 0.299 4.779 4.480 -0.001 0.000 0.355 236 M C -0.044 176.271 176.300 0.025 0.000 1.171 236 M CA -0.646 54.671 55.300 0.029 0.000 1.069 236 M CB 1.058 33.679 32.600 0.034 0.000 1.622 236 M HN 0.268 nan 8.290 nan 0.000 0.459 237 K N 2.606 123.018 120.400 0.021 0.000 2.350 237 K HA 0.356 4.675 4.320 -0.001 0.000 0.279 237 K C -1.319 175.297 176.600 0.028 0.000 1.027 237 K CA -0.480 55.818 56.287 0.019 0.000 0.969 237 K CB 0.777 33.286 32.500 0.015 0.000 0.954 237 K HN 0.601 nan 8.250 nan 0.000 0.474 238 L N 5.691 126.933 121.223 0.032 0.000 2.305 238 L HA 0.368 4.708 4.340 -0.001 0.000 0.284 238 L C -1.055 175.844 176.870 0.049 0.000 1.013 238 L CA -0.346 54.525 54.840 0.051 0.000 0.819 238 L CB 1.378 43.486 42.059 0.081 0.000 1.227 238 L HN 0.708 nan 8.230 nan 0.000 0.417 239 M N 3.784 123.408 119.600 0.040 0.000 2.478 239 M HA 0.447 4.926 4.480 -0.001 0.000 0.327 239 M C -0.001 176.318 176.300 0.033 0.000 1.187 239 M CA -0.603 54.717 55.300 0.034 0.000 1.022 239 M CB 1.369 33.983 32.600 0.022 0.000 1.629 239 M HN 0.575 nan 8.290 nan 0.000 0.461 240 R N 2.009 122.528 120.500 0.032 0.000 2.489 240 R HA 0.059 4.398 4.340 -0.001 0.000 0.287 240 R C 0.038 176.339 176.300 0.002 0.000 1.053 240 R CA 0.131 56.244 56.100 0.023 0.000 1.036 240 R CB 0.317 30.637 30.300 0.033 0.000 0.966 240 R HN 0.736 nan 8.270 nan 0.000 0.432 241 N N 6.306 124.995 118.700 -0.019 0.000 2.420 241 N HA 0.096 4.836 4.740 -0.001 0.000 0.249 241 N C -1.714 173.777 175.510 -0.031 0.000 1.033 241 N CA -1.747 51.285 53.050 -0.029 0.000 0.944 241 N CB 1.180 39.638 38.487 -0.050 0.000 1.113 241 N HN 0.443 nan 8.380 nan 0.000 0.502 242 P HA -0.197 nan 4.420 nan 0.000 0.222 242 P C 0.801 178.086 177.300 -0.024 0.000 1.157 242 P CA 1.614 64.706 63.100 -0.014 0.000 0.905 242 P CB -0.018 31.675 31.700 -0.011 0.000 0.792 243 G N -1.636 107.144 108.800 -0.034 0.000 3.609 243 G HA2 0.098 4.057 3.960 -0.001 0.000 0.280 243 G HA3 0.098 4.057 3.960 -0.001 0.000 0.280 243 G C 0.058 174.920 174.900 -0.063 0.000 1.155 243 G CA -0.269 44.806 45.100 -0.042 0.000 0.876 243 G HN 0.454 nan 8.290 nan 0.000 0.535 244 C N 0.992 120.245 119.300 -0.078 0.000 2.538 244 C HA 0.134 4.594 4.460 -0.001 0.000 0.408 244 C C 1.948 176.866 174.990 -0.121 0.000 1.421 244 C CA 0.023 58.973 59.018 -0.112 0.000 1.642 244 C CB 0.099 27.759 27.740 -0.133 0.000 2.553 244 C HN 0.714 nan 8.230 nan 0.000 0.604 245 E N 3.037 123.163 120.200 -0.122 0.000 2.085 245 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 245 E C 1.860 178.370 176.600 -0.149 0.000 0.994 245 E CA 1.666 57.999 56.400 -0.111 0.000 0.801 245 E CB -0.130 29.511 29.700 -0.098 0.000 0.743 245 E HN 0.711 nan 8.360 nan 0.000 0.453 246 V N 0.227 120.009 119.914 -0.221 0.000 2.331 246 V HA -0.164 3.956 4.120 -0.001 0.000 0.242 246 V C 2.209 177.937 176.094 -0.609 0.000 1.034 246 V CA 1.638 63.719 62.300 -0.365 0.000 1.027 246 V CB -0.101 31.484 31.823 -0.396 0.000 0.667 246 V HN 0.635 nan 8.190 nan 0.000 0.457 247 C N 0.039 119.015 119.300 -0.541 0.000 2.906 247 C HA 0.587 5.047 4.460 -0.001 0.000 0.274 247 C C 1.408 176.306 174.990 -0.154 0.000 1.257 247 C CA -0.629 58.089 59.018 -0.499 0.000 1.695 247 C CB -1.674 25.845 27.740 -0.368 0.000 1.958 247 C HN 0.374 nan 8.230 nan 0.000 0.619 248 G N 0.000 108.722 108.800 -0.130 0.000 5.446 248 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 248 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 248 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 248 G HN 0.000 nan 8.290 nan 0.000 0.925