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 1sxp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIAIINMGN NVINFKTVPS SETIYLFKVI SEMGLNVDII SLKNGVYTKS DATA SEQUENCE FDEVDVNDYD RLIVVNSSIN FFGGKPNLAI LSAQKFMAKY KSKIYYLFTD DATA SEQUENCE IRLPFSQSWP NVKNRPWAYL YTEEELLIKS PIKVISQGIN LDIAKAAHKK DATA SEQUENCE VDNVIEFEYF PIEQYKIHMN DFQLSKPTKK TLDVIYGGSF RSGQRESKMV DATA SEQUENCE EFLFDTGLNI EFFGNAREKQ FKNPKYPWTK APVFTGKIPM NMVSEKNSQA DATA SEQUENCE IAALIIGDKN YNDNFITLRV WETMASDAVM LIDEEFDTKH RIINDARFYV DATA SEQUENCE NNRAELIDRV NELKHSDVLR KEMLSIQHDI LNKTRAKKAE WQDAFKKAID DATA SEQUENCE L 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 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 K N 3.399 123.859 120.400 0.100 0.000 2.263 2 K HA 0.773 5.094 4.320 0.001 0.000 0.272 2 K C -1.345 175.444 176.600 0.316 0.000 1.033 2 K CA -0.081 56.311 56.287 0.175 0.000 0.884 2 K CB 0.649 33.190 32.500 0.069 0.000 1.107 2 K HN 0.741 nan 8.250 nan 0.000 0.460 3 I N 3.035 123.781 120.570 0.293 0.000 2.460 3 I HA 0.525 4.696 4.170 0.001 0.000 0.298 3 I C -0.398 175.790 176.117 0.117 0.000 0.989 3 I CA -0.935 60.492 61.300 0.212 0.000 1.173 3 I CB 2.011 40.080 38.000 0.115 0.000 1.338 3 I HN 0.684 nan 8.210 nan 0.000 0.456 4 A N 7.357 130.110 122.820 -0.113 0.000 2.343 4 A HA 0.784 5.104 4.320 0.001 0.000 0.316 4 A C -1.027 176.464 177.584 -0.154 0.000 1.104 4 A CA -0.490 51.303 52.037 -0.407 0.000 0.768 4 A CB 1.277 19.668 19.000 -1.015 0.000 1.213 4 A HN 0.725 nan 8.150 nan 0.000 0.456 5 I N 3.940 124.452 120.570 -0.096 0.000 2.498 5 I HA 0.749 4.919 4.170 0.001 0.000 0.290 5 I C -0.934 175.160 176.117 -0.038 0.000 1.032 5 I CA -1.166 60.123 61.300 -0.018 0.000 1.073 5 I CB 1.297 39.321 38.000 0.039 0.000 1.251 5 I HN 0.765 nan 8.210 nan 0.000 0.426 6 I N 4.546 125.129 120.570 0.021 0.000 3.074 6 I HA 0.528 4.699 4.170 0.001 0.000 0.310 6 I C -1.668 174.490 176.117 0.068 0.000 1.153 6 I CA -0.861 60.465 61.300 0.043 0.000 0.993 6 I CB 2.186 40.299 38.000 0.188 0.000 1.237 6 I HN 0.499 nan 8.210 nan 0.000 0.443 7 N N 4.158 122.900 118.700 0.071 0.000 2.419 7 N HA 0.260 5.000 4.740 0.001 0.000 0.277 7 N C 0.237 175.828 175.510 0.135 0.000 1.006 7 N CA -0.477 52.618 53.050 0.075 0.000 0.923 7 N CB 2.011 40.521 38.487 0.039 0.000 1.140 7 N HN 0.992 nan 8.380 nan 0.000 0.488 8 M N 2.730 122.418 119.600 0.146 0.000 2.279 8 M HA 0.018 4.499 4.480 0.001 0.000 0.264 8 M C 0.854 177.240 176.300 0.143 0.000 1.062 8 M CA 1.642 57.053 55.300 0.185 0.000 1.099 8 M CB 0.167 32.930 32.600 0.272 0.000 1.394 8 M HN 0.650 nan 8.290 nan 0.000 0.426 9 G N -0.107 108.760 108.800 0.111 0.000 4.530 9 G HA2 0.254 4.215 3.960 0.001 0.000 0.284 9 G HA3 0.254 4.215 3.960 0.001 0.000 0.284 9 G C -1.227 173.708 174.900 0.059 0.000 1.008 9 G CA -0.526 44.617 45.100 0.072 0.000 0.770 9 G HN 0.400 nan 8.290 nan 0.000 0.424 10 N N 0.211 118.951 118.700 0.066 0.000 2.264 10 N HA 0.306 5.047 4.740 0.001 0.000 0.288 10 N C -1.185 174.344 175.510 0.032 0.000 1.094 10 N CA -0.844 52.230 53.050 0.040 0.000 0.817 10 N CB 1.417 39.920 38.487 0.027 0.000 1.604 10 N HN -0.017 nan 8.380 nan 0.000 0.473 11 N N 0.348 119.056 118.700 0.014 0.000 2.518 11 N HA 0.221 4.962 4.740 0.001 0.000 0.266 11 N C -1.344 174.135 175.510 -0.053 0.000 1.196 11 N CA 0.045 53.088 53.050 -0.012 0.000 0.947 11 N CB 0.680 39.159 38.487 -0.013 0.000 1.098 11 N HN 0.240 nan 8.380 nan 0.000 0.450 12 V N 5.442 125.299 119.914 -0.096 0.000 2.350 12 V HA 0.406 4.527 4.120 0.001 0.000 0.285 12 V C 0.787 176.792 176.094 -0.149 0.000 1.014 12 V CA -0.287 61.929 62.300 -0.141 0.000 0.831 12 V CB 0.819 32.536 31.823 -0.175 0.000 1.000 12 V HN 0.676 nan 8.190 nan 0.000 0.433 13 I N 2.831 123.314 120.570 -0.144 0.000 3.557 13 I HA 0.228 4.399 4.170 0.001 0.000 0.259 13 I C 0.654 176.703 176.117 -0.113 0.000 1.108 13 I CA 0.044 61.279 61.300 -0.108 0.000 1.536 13 I CB 0.683 38.638 38.000 -0.075 0.000 1.727 13 I HN 0.723 nan 8.210 nan 0.000 0.408 14 N N 0.337 118.949 118.700 -0.146 0.000 3.255 14 N HA 0.306 5.047 4.740 0.001 0.000 0.359 14 N C -0.384 174.894 175.510 -0.388 0.000 1.463 14 N CA -0.433 52.513 53.050 -0.174 0.000 0.695 14 N CB 0.036 38.540 38.487 0.029 0.000 1.581 14 N HN -0.042 nan 8.380 nan 0.000 0.622 15 F N -0.862 119.088 119.950 0.001 0.000 2.639 15 F HA 0.472 4.999 4.527 0.001 0.000 0.302 15 F C 1.226 177.046 175.800 0.034 0.000 1.097 15 F CA -0.359 57.637 58.000 -0.007 0.000 1.294 15 F CB 0.227 39.224 39.000 -0.006 0.000 1.027 15 F HN 0.274 nan 8.300 nan 0.000 0.550 16 K N 0.251 120.735 120.400 0.140 0.000 2.486 16 K HA 0.035 4.355 4.320 0.001 0.000 0.194 16 K C 0.635 177.284 176.600 0.082 0.000 1.033 16 K CA 0.702 57.055 56.287 0.110 0.000 1.004 16 K CB -0.059 32.487 32.500 0.077 0.000 0.798 16 K HN 0.249 nan 8.250 nan 0.000 0.495 17 T N -3.726 110.866 114.554 0.064 0.000 2.900 17 T HA 0.249 4.600 4.350 0.001 0.000 0.295 17 T C 1.163 175.906 174.700 0.072 0.000 1.044 17 T CA -0.998 61.134 62.100 0.053 0.000 0.995 17 T CB 1.947 70.827 68.868 0.020 0.000 1.072 17 T HN -0.248 nan 8.240 nan 0.000 0.473 18 V N 2.633 122.598 119.914 0.084 0.000 2.233 18 V HA -0.070 4.050 4.120 0.001 0.000 0.247 18 V C -0.103 176.049 176.094 0.097 0.000 1.050 18 V CA 1.948 64.314 62.300 0.110 0.000 1.010 18 V CB -1.563 30.322 31.823 0.102 0.000 0.637 18 V HN 0.829 nan 8.190 nan 0.000 0.444 19 P HA -0.176 nan 4.420 nan 0.000 0.216 19 P C 2.001 179.308 177.300 0.012 0.000 1.150 19 P CA 2.186 65.318 63.100 0.053 0.000 0.837 19 P CB -0.056 31.670 31.700 0.043 0.000 0.786 20 S N 0.281 115.967 115.700 -0.023 0.000 2.355 20 S HA -0.113 4.357 4.470 0.001 0.000 0.222 20 S C 2.266 176.753 174.600 -0.188 0.000 1.031 20 S CA 1.957 60.091 58.200 -0.110 0.000 0.993 20 S CB -1.035 62.088 63.200 -0.128 0.000 0.859 20 S HN 0.353 nan 8.310 nan 0.000 0.453 21 S N 0.975 116.610 115.700 -0.108 0.000 2.382 21 S HA -0.163 4.307 4.470 0.001 0.000 0.228 21 S C 1.887 176.523 174.600 0.060 0.000 1.027 21 S CA 1.523 59.677 58.200 -0.077 0.000 0.991 21 S CB -0.756 62.630 63.200 0.310 0.000 0.823 21 S HN 0.772 nan 8.310 nan 0.000 0.469 22 E N 1.177 121.456 120.200 0.132 0.000 2.072 22 E HA -0.129 4.222 4.350 0.001 0.000 0.191 22 E C 1.820 178.401 176.600 -0.031 0.000 0.985 22 E CA 1.645 58.133 56.400 0.146 0.000 0.801 22 E CB -0.570 29.250 29.700 0.200 0.000 0.750 22 E HN 0.593 nan 8.360 nan 0.000 0.452 23 T N 0.960 115.480 114.554 -0.057 0.000 2.788 23 T HA -0.099 4.252 4.350 0.001 0.000 0.268 23 T C 1.827 176.451 174.700 -0.128 0.000 1.044 23 T CA 1.383 63.433 62.100 -0.083 0.000 1.139 23 T CB -0.151 68.662 68.868 -0.092 0.000 0.867 23 T HN 0.204 nan 8.240 nan 0.000 0.454 24 I N -0.491 119.925 120.570 -0.257 0.000 2.286 24 I HA -0.101 4.070 4.170 0.001 0.000 0.245 24 I C 2.077 178.086 176.117 -0.179 0.000 1.104 24 I CA 1.182 62.270 61.300 -0.352 0.000 1.397 24 I CB -0.339 37.127 38.000 -0.891 0.000 1.072 24 I HN 0.165 nan 8.210 nan 0.000 0.417 25 Y N 0.812 121.040 120.300 -0.120 0.000 2.274 25 Y HA -0.154 4.397 4.550 0.001 0.000 0.290 25 Y C 2.340 178.027 175.900 -0.355 0.000 1.145 25 Y CA 1.119 59.109 58.100 -0.183 0.000 1.203 25 Y CB -0.507 37.817 38.460 -0.226 0.000 0.984 25 Y HN 0.098 nan 8.280 nan 0.000 0.533 26 L N -1.766 119.313 121.223 -0.241 0.000 2.072 26 L HA -0.213 4.128 4.340 0.001 0.000 0.205 26 L C 2.333 179.145 176.870 -0.096 0.000 1.079 26 L CA 1.199 55.905 54.840 -0.224 0.000 0.752 26 L CB -0.597 41.374 42.059 -0.146 0.000 0.906 26 L HN 0.230 nan 8.230 nan 0.000 0.436 27 F N 0.857 120.718 119.950 -0.149 0.000 2.134 27 F HA -0.207 4.321 4.527 0.001 0.000 0.299 27 F C 2.378 178.139 175.800 -0.064 0.000 1.097 27 F CA 1.552 59.489 58.000 -0.105 0.000 1.264 27 F CB -0.229 38.693 39.000 -0.129 0.000 1.001 27 F HN -0.152 nan 8.300 nan 0.000 0.479 28 K N 0.003 120.116 120.400 -0.478 0.000 2.057 28 K HA -0.105 4.216 4.320 0.001 0.000 0.206 28 K C 2.193 178.638 176.600 -0.258 0.000 1.050 28 K CA 1.402 57.414 56.287 -0.458 0.000 0.935 28 K CB -0.684 31.766 32.500 -0.084 0.000 0.715 28 K HN 0.288 nan 8.250 nan 0.000 0.439 29 V N 1.526 121.363 119.914 -0.129 0.000 2.719 29 V HA -0.132 3.989 4.120 0.001 0.000 0.252 29 V C 1.899 177.931 176.094 -0.103 0.000 1.065 29 V CA 1.119 63.399 62.300 -0.034 0.000 1.086 29 V CB -0.128 31.758 31.823 0.104 0.000 0.700 29 V HN 0.238 nan 8.190 nan 0.000 0.467 30 I N -0.784 119.665 120.570 -0.201 0.000 2.353 30 I HA -0.148 4.023 4.170 0.001 0.000 0.248 30 I C 2.512 178.539 176.117 -0.150 0.000 1.119 30 I CA 1.306 62.490 61.300 -0.194 0.000 1.417 30 I CB -0.281 37.633 38.000 -0.144 0.000 1.078 30 I HN 0.253 nan 8.210 nan 0.000 0.421 31 S N 0.580 116.126 115.700 -0.256 0.000 2.348 31 S HA -0.214 4.256 4.470 0.001 0.000 0.221 31 S C 1.707 176.232 174.600 -0.124 0.000 1.033 31 S CA 1.329 59.393 58.200 -0.226 0.000 1.010 31 S CB -0.357 62.590 63.200 -0.422 0.000 0.891 31 S HN 0.451 nan 8.310 nan 0.000 0.442 32 E N 0.427 120.557 120.200 -0.116 0.000 2.455 32 E HA -0.053 4.298 4.350 0.001 0.000 0.202 32 E C 1.510 178.098 176.600 -0.021 0.000 1.045 32 E CA 0.533 56.904 56.400 -0.048 0.000 0.872 32 E CB -0.223 29.464 29.700 -0.021 0.000 0.792 32 E HN 0.474 nan 8.360 nan 0.000 0.542 33 M N -0.982 118.600 119.600 -0.030 0.000 2.556 33 M HA 0.071 4.551 4.480 0.001 0.000 0.245 33 M C 0.855 177.149 176.300 -0.011 0.000 1.128 33 M CA 0.490 55.782 55.300 -0.013 0.000 1.069 33 M CB 0.829 33.416 32.600 -0.022 0.000 1.469 33 M HN 0.245 nan 8.290 nan 0.000 0.494 34 G N 1.362 110.152 108.800 -0.016 0.000 2.140 34 G HA2 -0.185 3.776 3.960 0.001 0.000 0.211 34 G HA3 -0.185 3.776 3.960 0.001 0.000 0.211 34 G C -0.332 174.567 174.900 -0.001 0.000 1.013 34 G CA -0.406 44.690 45.100 -0.007 0.000 0.705 34 G HN 0.375 nan 8.290 nan 0.000 0.508 35 L N -0.115 121.106 121.223 -0.003 0.000 2.334 35 L HA 0.459 4.800 4.340 0.001 0.000 0.273 35 L C 0.514 177.404 176.870 0.034 0.000 1.013 35 L CA -0.925 53.924 54.840 0.016 0.000 0.816 35 L CB 1.887 43.959 42.059 0.022 0.000 1.278 35 L HN 0.255 nan 8.230 nan 0.000 0.431 36 N N 1.645 120.383 118.700 0.062 0.000 2.406 36 N HA 0.396 5.137 4.740 0.001 0.000 0.251 36 N C -1.361 174.239 175.510 0.151 0.000 1.069 36 N CA -0.269 52.841 53.050 0.099 0.000 0.947 36 N CB 1.326 39.870 38.487 0.095 0.000 1.111 36 N HN 0.331 nan 8.380 nan 0.000 0.497 37 V N 3.154 123.184 119.914 0.194 0.000 2.841 37 V HA 0.466 4.587 4.120 0.001 0.000 0.310 37 V C -1.482 174.825 176.094 0.355 0.000 1.090 37 V CA -0.677 61.775 62.300 0.254 0.000 0.930 37 V CB 2.172 34.125 31.823 0.216 0.000 1.014 37 V HN 0.650 nan 8.190 nan 0.000 0.425 38 D N 4.370 124.896 120.400 0.209 0.000 2.350 38 D HA 0.583 5.224 4.640 0.001 0.000 0.238 38 D C -0.738 175.489 176.300 -0.121 0.000 0.989 38 D CA -0.108 53.922 54.000 0.051 0.000 0.921 38 D CB 2.568 43.422 40.800 0.090 0.000 1.297 38 D HN 0.522 nan 8.370 nan 0.000 0.490 39 I N 1.908 122.303 120.570 -0.292 0.000 2.362 39 I HA 0.263 4.434 4.170 0.001 0.000 0.289 39 I C -0.444 175.471 176.117 -0.337 0.000 0.994 39 I CA -0.756 60.354 61.300 -0.316 0.000 1.158 39 I CB 1.334 39.077 38.000 -0.428 0.000 1.315 39 I HN 0.041 nan 8.210 nan 0.000 0.451 40 I N 4.833 125.178 120.570 -0.375 0.000 2.377 40 I HA 0.521 4.692 4.170 0.001 0.000 0.293 40 I C 0.221 175.808 176.117 -0.883 0.000 0.987 40 I CA -0.075 60.864 61.300 -0.602 0.000 1.185 40 I CB 1.218 38.822 38.000 -0.659 0.000 1.341 40 I HN 0.528 nan 8.210 nan 0.000 0.455 41 S N 3.767 118.795 115.700 -1.120 0.000 2.880 41 S HA 0.580 5.051 4.470 0.001 0.000 0.308 41 S C 0.934 174.883 174.600 -1.084 0.000 1.195 41 S CA -0.574 56.990 58.200 -1.061 0.000 0.866 41 S CB 0.920 63.849 63.200 -0.452 0.000 1.254 41 S HN 0.544 nan 8.310 nan 0.000 0.571 42 L N 0.570 121.563 121.223 -0.382 0.000 2.131 42 L HA 0.117 4.458 4.340 0.001 0.000 0.210 42 L C 0.532 177.328 176.870 -0.123 0.000 1.092 42 L CA 1.259 56.048 54.840 -0.085 0.000 0.759 42 L CB -0.338 41.745 42.059 0.040 0.000 0.903 42 L HN 0.407 nan 8.230 nan 0.000 0.435 43 K N -1.493 118.799 120.400 -0.180 0.000 2.499 43 K HA 0.315 4.635 4.320 0.001 0.000 0.277 43 K C -0.870 175.633 176.600 -0.161 0.000 1.025 43 K CA -1.022 55.185 56.287 -0.133 0.000 0.900 43 K CB 1.084 33.536 32.500 -0.081 0.000 1.494 43 K HN -0.223 nan 8.250 nan 0.000 0.442 44 N N 0.422 119.050 118.700 -0.120 0.000 2.513 44 N HA 0.340 5.081 4.740 0.001 0.000 0.268 44 N C -0.330 175.109 175.510 -0.118 0.000 1.180 44 N CA 0.379 53.358 53.050 -0.119 0.000 0.948 44 N CB 1.426 39.863 38.487 -0.084 0.000 1.083 44 N HN 0.751 nan 8.380 nan 0.000 0.455 45 G N -0.643 108.074 108.800 -0.137 0.000 2.682 45 G HA2 0.269 4.230 3.960 0.001 0.000 0.303 45 G HA3 0.269 4.230 3.960 0.001 0.000 0.303 45 G C 0.649 175.438 174.900 -0.186 0.000 1.341 45 G CA -0.509 44.505 45.100 -0.142 0.000 0.784 45 G HN 0.241 nan 8.290 nan 0.000 0.497 46 V N -0.503 119.262 119.914 -0.250 0.000 2.407 46 V HA -0.098 4.023 4.120 0.001 0.000 0.248 46 V C 1.758 177.526 176.094 -0.543 0.000 1.055 46 V CA 1.732 63.778 62.300 -0.423 0.000 1.049 46 V CB -0.663 30.804 31.823 -0.593 0.000 0.662 46 V HN 0.590 nan 8.190 nan 0.000 0.455 47 Y N -0.361 119.811 120.300 -0.213 0.000 2.445 47 Y HA 0.268 4.819 4.550 0.001 0.000 0.247 47 Y C 1.137 176.772 175.900 -0.443 0.000 1.129 47 Y CA -0.008 57.880 58.100 -0.354 0.000 1.251 47 Y CB 0.271 38.495 38.460 -0.394 0.000 1.176 47 Y HN 0.344 nan 8.280 nan 0.000 0.522 48 T N -2.105 112.327 114.554 -0.204 0.000 2.916 48 T HA 0.635 4.986 4.350 0.001 0.000 0.292 48 T C -0.726 173.842 174.700 -0.221 0.000 1.055 48 T CA -1.026 60.921 62.100 -0.254 0.000 1.009 48 T CB 2.832 71.536 68.868 -0.274 0.000 1.118 48 T HN -0.111 nan 8.240 nan 0.000 0.497 49 K N 0.807 121.063 120.400 -0.239 0.000 2.166 49 K HA 0.628 4.949 4.320 0.001 0.000 0.245 49 K C -0.094 176.334 176.600 -0.286 0.000 0.967 49 K CA -0.855 55.321 56.287 -0.186 0.000 0.863 49 K CB 1.938 34.377 32.500 -0.101 0.000 1.107 49 K HN 0.658 nan 8.250 nan 0.000 0.436 50 S N 0.766 116.337 115.700 -0.215 0.000 2.580 50 S HA 0.133 4.604 4.470 0.001 0.000 0.274 50 S C 0.866 175.320 174.600 -0.243 0.000 1.329 50 S CA -0.448 57.605 58.200 -0.246 0.000 1.036 50 S CB 0.200 63.338 63.200 -0.103 0.000 0.919 50 S HN 0.462 nan 8.310 nan 0.000 0.515 51 F N 2.108 121.931 119.950 -0.212 0.000 2.171 51 F HA -0.049 4.479 4.527 0.001 0.000 0.300 51 F C 2.104 177.863 175.800 -0.069 0.000 1.090 51 F CA 1.179 58.990 58.000 -0.315 0.000 1.293 51 F CB -0.494 38.343 39.000 -0.270 0.000 1.013 51 F HN 0.529 nan 8.300 nan 0.000 0.486 52 D N -0.260 120.238 120.400 0.163 0.000 2.310 52 D HA -0.104 4.537 4.640 0.001 0.000 0.212 52 D C 1.114 177.479 176.300 0.109 0.000 0.965 52 D CA 0.929 55.010 54.000 0.134 0.000 0.879 52 D CB -0.303 40.553 40.800 0.093 0.000 0.921 52 D HN 0.403 nan 8.370 nan 0.000 0.510 53 E N -0.076 120.173 120.200 0.082 0.000 2.585 53 E HA 0.180 4.531 4.350 0.001 0.000 0.206 53 E C -0.337 176.329 176.600 0.110 0.000 1.007 53 E CA -0.255 56.189 56.400 0.074 0.000 1.028 53 E CB 1.022 30.741 29.700 0.031 0.000 1.087 53 E HN 0.036 nan 8.360 nan 0.000 0.455 54 V N -2.475 117.552 119.914 0.188 0.000 3.120 54 V HA 0.451 4.571 4.120 0.001 0.000 0.303 54 V C -1.662 174.650 176.094 0.363 0.000 1.238 54 V CA -1.343 61.116 62.300 0.265 0.000 1.008 54 V CB 2.336 34.378 31.823 0.364 0.000 1.064 54 V HN -0.033 nan 8.190 nan 0.000 0.434 55 D N 2.184 122.757 120.400 0.288 0.000 2.329 55 D HA 0.434 5.075 4.640 0.001 0.000 0.232 55 D C 0.766 177.242 176.300 0.294 0.000 1.088 55 D CA 0.080 54.227 54.000 0.246 0.000 0.835 55 D CB 2.020 42.894 40.800 0.122 0.000 1.078 55 D HN 0.622 nan 8.370 nan 0.000 0.495 56 V N 4.624 124.656 119.914 0.196 0.000 2.636 56 V HA -0.199 3.922 4.120 0.001 0.000 0.258 56 V C 0.990 177.252 176.094 0.280 0.000 1.092 56 V CA 1.655 63.933 62.300 -0.036 0.000 1.110 56 V CB -0.517 30.734 31.823 -0.953 0.000 0.685 56 V HN 0.643 nan 8.190 nan 0.000 0.481 57 N N 0.157 118.966 118.700 0.181 0.000 2.362 57 N HA 0.016 4.756 4.740 0.001 0.000 0.204 57 N C 0.514 176.072 175.510 0.080 0.000 1.166 57 N CA 0.449 53.587 53.050 0.146 0.000 0.831 57 N CB 0.134 38.635 38.487 0.023 0.000 1.008 57 N HN 0.601 nan 8.380 nan 0.000 0.472 58 D N -0.333 120.079 120.400 0.021 0.000 2.339 58 D HA 0.020 4.661 4.640 0.001 0.000 0.217 58 D C -0.238 175.840 176.300 -0.369 0.000 1.050 58 D CA 0.351 54.228 54.000 -0.205 0.000 0.856 58 D CB 0.383 40.982 40.800 -0.335 0.000 0.922 58 D HN 0.220 nan 8.370 nan 0.000 0.518 59 Y N 0.689 121.082 120.300 0.156 0.000 2.409 59 Y HA 0.206 4.756 4.550 0.001 0.000 0.339 59 Y C 1.285 177.312 175.900 0.210 0.000 1.033 59 Y CA -0.903 57.292 58.100 0.159 0.000 1.094 59 Y CB 1.447 39.991 38.460 0.139 0.000 1.210 59 Y HN -0.266 nan 8.280 nan 0.000 0.456 60 D N 1.208 121.784 120.400 0.293 0.000 2.346 60 D HA 0.044 4.684 4.640 0.001 0.000 0.206 60 D C 0.143 176.617 176.300 0.290 0.000 1.001 60 D CA 0.830 54.968 54.000 0.230 0.000 0.871 60 D CB 0.582 41.458 40.800 0.127 0.000 0.943 60 D HN 0.333 nan 8.370 nan 0.000 0.518 61 R N 0.752 121.425 120.500 0.288 0.000 2.533 61 R HA 0.381 4.721 4.340 0.001 0.000 0.288 61 R C -1.360 175.011 176.300 0.119 0.000 1.039 61 R CA -0.802 55.443 56.100 0.242 0.000 0.909 61 R CB 2.167 32.508 30.300 0.068 0.000 1.195 61 R HN -0.021 nan 8.270 nan 0.000 0.438 62 L N 4.498 125.738 121.223 0.027 0.000 2.298 62 L HA 0.566 4.907 4.340 0.001 0.000 0.284 62 L C -0.854 176.032 176.870 0.027 0.000 1.013 62 L CA -0.275 54.440 54.840 -0.208 0.000 0.824 62 L CB 0.993 42.561 42.059 -0.817 0.000 1.221 62 L HN 0.562 nan 8.230 nan 0.000 0.418 63 I N 5.656 126.250 120.570 0.041 0.000 2.359 63 I HA 0.441 4.612 4.170 0.001 0.000 0.294 63 I C -0.705 175.461 176.117 0.081 0.000 0.987 63 I CA -0.850 60.514 61.300 0.107 0.000 1.225 63 I CB 1.780 39.845 38.000 0.108 0.000 1.366 63 I HN 0.247 nan 8.210 nan 0.000 0.466 64 V N 7.124 127.097 119.914 0.098 0.000 2.407 64 V HA 0.256 4.377 4.120 0.001 0.000 0.291 64 V C 0.091 176.165 176.094 -0.033 0.000 1.018 64 V CA -0.763 61.587 62.300 0.083 0.000 0.842 64 V CB 1.828 33.758 31.823 0.179 0.000 0.996 64 V HN 0.390 nan 8.190 nan 0.000 0.426 65 V N 6.349 126.253 119.914 -0.016 0.000 2.508 65 V HA 0.113 4.234 4.120 0.001 0.000 0.281 65 V C 0.909 176.922 176.094 -0.135 0.000 1.041 65 V CA -0.382 61.886 62.300 -0.053 0.000 1.016 65 V CB 0.644 32.480 31.823 0.022 0.000 0.984 65 V HN 1.084 nan 8.190 nan 0.000 0.478 66 N N 3.863 122.392 118.700 -0.285 0.000 2.374 66 N HA 0.256 4.997 4.740 0.001 0.000 0.241 66 N C -0.201 175.371 175.510 0.103 0.000 1.262 66 N CA -0.083 52.866 53.050 -0.168 0.000 0.880 66 N CB 0.595 39.123 38.487 0.068 0.000 1.105 66 N HN 0.754 nan 8.380 nan 0.000 0.438 67 S N -0.255 115.573 115.700 0.213 0.000 2.611 67 S HA 0.310 4.780 4.470 0.001 0.000 0.268 67 S C -0.815 173.883 174.600 0.163 0.000 1.156 67 S CA -1.111 57.183 58.200 0.157 0.000 0.817 67 S CB 1.238 64.509 63.200 0.119 0.000 1.122 67 S HN 0.738 nan 8.310 nan 0.000 0.466 68 S N -0.172 115.582 115.700 0.089 0.000 2.632 68 S HA 0.543 5.013 4.470 0.001 0.000 0.271 68 S C 0.816 175.394 174.600 -0.036 0.000 1.260 68 S CA -0.552 57.673 58.200 0.041 0.000 1.010 68 S CB -0.017 63.195 63.200 0.021 0.000 0.965 68 S HN 1.128 nan 8.310 nan 0.000 0.534 69 I N 0.222 120.729 120.570 -0.104 0.000 3.974 69 I HA 0.422 4.592 4.170 0.001 0.000 0.334 69 I C -0.119 175.710 176.117 -0.479 0.000 1.437 69 I CA -0.780 60.360 61.300 -0.266 0.000 1.113 69 I CB -0.236 37.646 38.000 -0.197 0.000 1.063 69 I HN 0.278 nan 8.210 nan 0.000 0.400 70 N N 2.282 120.820 118.700 -0.269 0.000 2.492 70 N HA 0.164 4.905 4.740 0.001 0.000 0.262 70 N C -1.043 174.312 175.510 -0.259 0.000 1.202 70 N CA 0.386 53.324 53.050 -0.187 0.000 0.926 70 N CB 0.594 39.071 38.487 -0.017 0.000 1.078 70 N HN 0.128 nan 8.380 nan 0.000 0.454 71 F N 2.506 122.542 119.950 0.143 0.000 2.350 71 F HA 0.226 4.753 4.527 0.001 0.000 0.365 71 F C 0.641 176.552 175.800 0.185 0.000 1.122 71 F CA -0.934 57.177 58.000 0.186 0.000 1.139 71 F CB 0.066 39.225 39.000 0.265 0.000 1.220 71 F HN 0.323 nan 8.300 nan 0.000 0.499 72 F N 3.016 123.083 119.950 0.194 0.000 2.608 72 F HA 0.343 4.871 4.527 0.001 0.000 0.380 72 F C 1.323 177.213 175.800 0.149 0.000 1.083 72 F CA 0.422 58.502 58.000 0.133 0.000 1.266 72 F CB 0.465 39.517 39.000 0.086 0.000 1.076 72 F HN 0.764 nan 8.300 nan 0.000 0.574 73 G N 3.927 112.271 108.800 -0.762 0.000 2.296 73 G HA2 -0.119 3.841 3.960 0.001 0.000 0.282 73 G HA3 -0.119 3.841 3.960 0.001 0.000 0.282 73 G C 1.181 176.011 174.900 -0.117 0.000 1.014 73 G CA 0.798 45.568 45.100 -0.550 0.000 0.812 73 G HN 2.277 nan 8.290 nan 0.000 0.508 74 G N -1.516 107.314 108.800 0.050 0.000 2.200 74 G HA2 -0.361 3.599 3.960 0.001 0.000 0.268 74 G HA3 -0.361 3.599 3.960 0.001 0.000 0.268 74 G C 0.508 175.626 174.900 0.364 0.000 0.986 74 G CA 1.545 46.775 45.100 0.217 0.000 0.677 74 G HN 0.959 nan 8.290 nan 0.000 0.532 75 K N 0.559 121.074 120.400 0.191 0.000 2.098 75 K HA 0.457 4.778 4.320 0.001 0.000 0.257 75 K C -2.409 174.050 176.600 -0.234 0.000 0.999 75 K CA -2.007 54.269 56.287 -0.017 0.000 0.924 75 K CB 0.891 33.380 32.500 -0.018 0.000 1.028 75 K HN -0.050 nan 8.250 nan 0.000 0.466 76 P HA -0.004 nan 4.420 nan 0.000 0.271 76 P C -1.128 176.021 177.300 -0.251 0.000 1.226 76 P CA -0.042 62.412 63.100 -1.076 0.000 0.765 76 P CB 0.394 31.331 31.700 -1.270 0.000 0.835 77 N N 4.189 122.952 118.700 0.104 0.000 2.457 77 N HA 0.091 4.832 4.740 0.001 0.000 0.250 77 N C 0.841 176.431 175.510 0.133 0.000 0.982 77 N CA -0.260 52.895 53.050 0.175 0.000 0.941 77 N CB 0.406 39.049 38.487 0.260 0.000 1.120 77 N HN 0.110 nan 8.380 nan 0.000 0.505 78 L N 2.624 123.892 121.223 0.076 0.000 2.191 78 L HA -0.062 4.278 4.340 0.001 0.000 0.212 78 L C 2.133 179.071 176.870 0.114 0.000 1.103 78 L CA 1.162 56.057 54.840 0.092 0.000 0.769 78 L CB -1.720 40.389 42.059 0.084 0.000 0.908 78 L HN 0.617 nan 8.230 nan 0.000 0.438 79 A N 0.181 123.069 122.820 0.113 0.000 1.902 79 A HA -0.169 4.152 4.320 0.001 0.000 0.217 79 A C 2.333 179.982 177.584 0.109 0.000 1.181 79 A CA 1.405 53.520 52.037 0.130 0.000 0.623 79 A CB -0.377 18.681 19.000 0.096 0.000 0.818 79 A HN 0.335 nan 8.150 nan 0.000 0.443 80 I N -0.641 119.985 120.570 0.092 0.000 2.162 80 I HA -0.201 3.970 4.170 0.001 0.000 0.238 80 I C 2.417 178.581 176.117 0.079 0.000 1.076 80 I CA 0.980 62.323 61.300 0.071 0.000 1.353 80 I CB -0.395 37.605 38.000 -0.000 0.000 1.063 80 I HN 0.262 nan 8.210 nan 0.000 0.408 81 L N 0.021 121.307 121.223 0.105 0.000 1.989 81 L HA -0.229 4.111 4.340 0.001 0.000 0.211 81 L C 2.705 179.567 176.870 -0.013 0.000 1.071 81 L CA 1.473 56.320 54.840 0.012 0.000 0.749 81 L CB -0.657 41.331 42.059 -0.119 0.000 0.890 81 L HN 0.174 nan 8.230 nan 0.000 0.431 82 S N -0.293 115.382 115.700 -0.042 0.000 2.382 82 S HA -0.174 4.296 4.470 0.001 0.000 0.228 82 S C 2.163 176.353 174.600 -0.683 0.000 1.027 82 S CA 1.168 59.218 58.200 -0.250 0.000 0.991 82 S CB -0.341 62.771 63.200 -0.147 0.000 0.823 82 S HN 0.500 nan 8.310 nan 0.000 0.469 83 A N 1.451 123.964 122.820 -0.512 0.000 1.873 83 A HA -0.140 4.181 4.320 0.001 0.000 0.215 83 A C 2.115 179.643 177.584 -0.093 0.000 1.186 83 A CA 1.206 53.004 52.037 -0.398 0.000 0.616 83 A CB -0.564 18.443 19.000 0.011 0.000 0.823 83 A HN 0.504 nan 8.150 nan 0.000 0.442 84 Q N -0.707 119.093 119.800 0.000 0.000 2.167 84 Q HA -0.123 4.217 4.340 0.001 0.000 0.202 84 Q C 2.064 178.106 176.000 0.071 0.000 0.970 84 Q CA 1.219 57.075 55.803 0.088 0.000 0.855 84 Q CB -0.140 28.671 28.738 0.121 0.000 0.911 84 Q HN 0.642 nan 8.270 nan 0.000 0.438 85 K N 0.205 120.624 120.400 0.032 0.000 2.026 85 K HA -0.160 4.160 4.320 0.001 0.000 0.208 85 K C 1.879 178.536 176.600 0.095 0.000 1.048 85 K CA 1.031 57.358 56.287 0.067 0.000 0.929 85 K CB -0.124 32.422 32.500 0.077 0.000 0.713 85 K HN 0.063 nan 8.250 nan 0.000 0.439 86 F N 1.500 121.363 119.950 -0.145 0.000 2.134 86 F HA -0.177 4.350 4.527 0.001 0.000 0.299 86 F C 2.090 177.901 175.800 0.018 0.000 1.097 86 F CA 1.531 59.485 58.000 -0.077 0.000 1.264 86 F CB -0.152 38.728 39.000 -0.200 0.000 1.001 86 F HN -0.010 nan 8.300 nan 0.000 0.479 87 M N -0.457 119.202 119.600 0.098 0.000 2.117 87 M HA -0.175 4.306 4.480 0.001 0.000 0.262 87 M C 2.424 178.753 176.300 0.048 0.000 1.065 87 M CA 1.712 57.041 55.300 0.047 0.000 1.114 87 M CB -0.776 31.891 32.600 0.112 0.000 1.361 87 M HN 0.214 nan 8.290 nan 0.000 0.408 88 A N -0.033 122.821 122.820 0.056 0.000 1.978 88 A HA -0.161 4.160 4.320 0.001 0.000 0.220 88 A C 1.996 179.590 177.584 0.015 0.000 1.170 88 A CA 1.647 53.708 52.037 0.040 0.000 0.636 88 A CB -0.390 18.631 19.000 0.035 0.000 0.810 88 A HN 0.236 nan 8.150 nan 0.000 0.448 89 K N -1.595 118.806 120.400 0.000 0.000 2.459 89 K HA 0.116 4.437 4.320 0.001 0.000 0.193 89 K C -0.147 176.446 176.600 -0.011 0.000 1.030 89 K CA -0.111 56.166 56.287 -0.017 0.000 1.026 89 K CB -0.402 32.086 32.500 -0.020 0.000 0.809 89 K HN 0.516 nan 8.250 nan 0.000 0.504 90 Y N 1.547 121.751 120.300 -0.161 0.000 2.436 90 Y HA 0.058 4.609 4.550 0.001 0.000 0.336 90 Y C 0.505 176.346 175.900 -0.097 0.000 1.049 90 Y CA -0.366 57.644 58.100 -0.151 0.000 1.294 90 Y CB 0.761 39.121 38.460 -0.166 0.000 1.179 90 Y HN -0.207 nan 8.280 nan 0.000 0.520 91 K N 3.764 123.863 120.400 -0.503 0.000 2.520 91 K HA 0.156 4.477 4.320 0.001 0.000 0.205 91 K C -0.139 176.161 176.600 -0.500 0.000 1.035 91 K CA 0.102 56.154 56.287 -0.391 0.000 1.188 91 K CB 0.157 32.501 32.500 -0.260 0.000 0.894 91 K HN 0.534 nan 8.250 nan 0.000 0.497 92 S N -0.081 115.134 115.700 -0.808 0.000 2.806 92 S HA 0.338 4.809 4.470 0.001 0.000 0.306 92 S C -1.087 173.426 174.600 -0.144 0.000 1.167 92 S CA -0.740 57.165 58.200 -0.492 0.000 0.847 92 S CB 1.487 64.351 63.200 -0.559 0.000 1.216 92 S HN 0.166 nan 8.310 nan 0.000 0.532 93 K N 1.279 121.642 120.400 -0.062 0.000 2.401 93 K HA 0.334 4.654 4.320 0.001 0.000 0.278 93 K C -0.980 175.537 176.600 -0.140 0.000 1.018 93 K CA 0.181 56.377 56.287 -0.153 0.000 0.981 93 K CB 0.146 32.476 32.500 -0.284 0.000 0.933 93 K HN 0.465 nan 8.250 nan 0.000 0.477 94 I N 4.855 125.250 120.570 -0.292 0.000 2.377 94 I HA 0.154 4.325 4.170 0.001 0.000 0.293 94 I C -0.952 174.896 176.117 -0.448 0.000 0.987 94 I CA -0.928 60.216 61.300 -0.260 0.000 1.185 94 I CB 1.033 38.931 38.000 -0.169 0.000 1.341 94 I HN 0.566 nan 8.210 nan 0.000 0.455 95 Y N 6.053 126.332 120.300 -0.036 0.000 2.454 95 Y HA 0.236 4.787 4.550 0.001 0.000 0.345 95 Y C -0.352 175.586 175.900 0.062 0.000 0.970 95 Y CA -0.494 57.592 58.100 -0.024 0.000 1.204 95 Y CB 0.355 38.772 38.460 -0.071 0.000 1.122 95 Y HN 0.389 nan 8.280 nan 0.000 0.514 96 Y N 4.478 124.801 120.300 0.037 0.000 2.383 96 Y HA 0.403 4.954 4.550 0.001 0.000 0.344 96 Y C -0.522 175.510 175.900 0.219 0.000 0.986 96 Y CA -0.923 57.239 58.100 0.104 0.000 1.175 96 Y CB 0.507 38.986 38.460 0.032 0.000 1.152 96 Y HN 0.484 nan 8.280 nan 0.000 0.511 97 L N 7.795 129.008 121.223 -0.017 0.000 2.295 97 L HA 0.145 4.486 4.340 0.001 0.000 0.288 97 L C -0.683 176.306 176.870 0.198 0.000 1.079 97 L CA -0.319 54.612 54.840 0.153 0.000 0.830 97 L CB 0.017 42.173 42.059 0.161 0.000 1.200 97 L HN 0.582 nan 8.230 nan 0.000 0.438 98 F N 3.537 123.637 119.950 0.251 0.000 2.377 98 F HA 0.189 4.717 4.527 0.001 0.000 0.360 98 F C 1.253 177.313 175.800 0.433 0.000 1.147 98 F CA -0.847 57.391 58.000 0.396 0.000 1.170 98 F CB 0.694 40.028 39.000 0.558 0.000 1.339 98 F HN 0.490 nan 8.300 nan 0.000 0.552 99 T N -0.436 114.273 114.554 0.258 0.000 3.023 99 T HA 0.173 4.523 4.350 0.001 0.000 0.253 99 T C -0.127 174.685 174.700 0.186 0.000 1.038 99 T CA -0.091 62.182 62.100 0.289 0.000 0.962 99 T CB -0.067 68.963 68.868 0.271 0.000 1.018 99 T HN 0.363 nan 8.240 nan 0.000 0.521 100 D N 0.157 120.523 120.400 -0.057 0.000 2.575 100 D HA 0.320 4.961 4.640 0.001 0.000 0.250 100 D C 0.683 176.774 176.300 -0.349 0.000 1.279 100 D CA -0.804 53.099 54.000 -0.163 0.000 0.925 100 D CB 1.520 42.325 40.800 0.008 0.000 1.261 100 D HN -0.060 nan 8.370 nan 0.000 0.567 101 I N 3.708 124.005 120.570 -0.454 0.000 2.300 101 I HA -0.211 3.960 4.170 0.001 0.000 0.252 101 I C 2.006 178.191 176.117 0.113 0.000 1.119 101 I CA 1.466 62.669 61.300 -0.163 0.000 1.384 101 I CB 0.065 38.001 38.000 -0.107 0.000 1.062 101 I HN 0.407 nan 8.210 nan 0.000 0.426 102 R N -0.475 120.034 120.500 0.015 0.000 2.323 102 R HA 0.116 4.457 4.340 0.001 0.000 0.198 102 R C 0.294 176.687 176.300 0.154 0.000 0.988 102 R CA 0.423 56.563 56.100 0.066 0.000 1.041 102 R CB -0.115 30.183 30.300 -0.004 0.000 0.926 102 R HN 0.309 nan 8.270 nan 0.000 0.476 103 L N 1.897 123.295 121.223 0.292 0.000 2.999 103 L HA 0.336 4.676 4.340 0.001 0.000 0.263 103 L C -2.269 174.988 176.870 0.645 0.000 1.320 103 L CA -1.812 53.256 54.840 0.379 0.000 0.913 103 L CB 0.662 42.915 42.059 0.323 0.000 1.296 103 L HN -0.164 nan 8.230 nan 0.000 0.546 104 P HA -0.031 nan 4.420 nan 0.000 0.274 104 P C -0.100 177.182 177.300 -0.030 0.000 1.231 104 P CA -0.316 62.753 63.100 -0.052 0.000 0.790 104 P CB 0.897 32.159 31.700 -0.730 0.000 0.951 105 F N 2.113 121.841 119.950 -0.371 0.000 2.628 105 F HA 0.214 4.741 4.527 0.001 0.000 0.362 105 F C 0.248 175.938 175.800 -0.184 0.000 1.148 105 F CA 1.035 58.697 58.000 -0.564 0.000 1.352 105 F CB 0.205 38.685 39.000 -0.866 0.000 1.081 105 F HN 0.337 nan 8.300 nan 0.000 0.605 106 S N 4.534 119.486 115.700 -1.247 0.000 2.535 106 S HA 0.298 4.769 4.470 0.001 0.000 0.272 106 S C -1.412 172.644 174.600 -0.907 0.000 1.149 106 S CA -0.991 56.655 58.200 -0.922 0.000 0.888 106 S CB 1.110 64.087 63.200 -0.372 0.000 1.110 106 S HN 0.707 nan 8.310 nan 0.000 0.463 107 Q N 1.967 121.415 119.800 -0.587 0.000 2.327 107 Q HA 0.223 4.564 4.340 0.001 0.000 0.254 107 Q C 1.237 177.203 176.000 -0.056 0.000 0.952 107 Q CA 0.140 55.814 55.803 -0.214 0.000 0.884 107 Q CB 1.511 30.232 28.738 -0.028 0.000 1.224 107 Q HN 0.863 nan 8.270 nan 0.000 0.422 108 S N 1.679 117.425 115.700 0.077 0.000 2.421 108 S HA -0.088 4.382 4.470 0.001 0.000 0.224 108 S C 1.461 176.210 174.600 0.249 0.000 1.035 108 S CA -0.151 58.153 58.200 0.174 0.000 0.953 108 S CB -0.468 62.882 63.200 0.251 0.000 0.810 108 S HN 0.817 nan 8.310 nan 0.000 0.497 109 W N 3.332 124.654 121.300 0.036 0.000 2.277 109 W HA -0.200 4.461 4.660 0.001 0.000 0.327 109 W C -1.539 174.975 176.519 -0.009 0.000 1.284 109 W CA 2.151 59.504 57.345 0.013 0.000 1.277 109 W CB -1.466 28.006 29.460 0.019 0.000 1.141 109 W HN 0.318 nan 8.180 nan 0.000 0.482 110 P HA -0.205 nan 4.420 nan 0.000 0.216 110 P C 1.060 178.194 177.300 -0.278 0.000 1.150 110 P CA 2.388 65.317 63.100 -0.286 0.000 0.843 110 P CB -0.385 31.249 31.700 -0.110 0.000 0.787 111 N N -1.636 116.995 118.700 -0.114 0.000 2.461 111 N HA -0.032 4.709 4.740 0.001 0.000 0.188 111 N C 1.033 176.452 175.510 -0.151 0.000 1.134 111 N CA 0.385 53.410 53.050 -0.043 0.000 0.878 111 N CB -0.182 38.397 38.487 0.153 0.000 0.972 111 N HN -0.090 nan 8.380 nan 0.000 0.456 112 V N 0.216 119.943 119.914 -0.310 0.000 3.048 112 V HA -0.028 4.093 4.120 0.001 0.000 0.241 112 V C 2.036 177.699 176.094 -0.718 0.000 1.129 112 V CA 0.744 62.717 62.300 -0.545 0.000 1.128 112 V CB -0.043 31.669 31.823 -0.185 0.000 0.849 112 V HN 0.377 nan 8.190 nan 0.000 0.475 113 K N 0.739 120.530 120.400 -1.014 0.000 2.281 113 K HA -0.154 4.166 4.320 0.001 0.000 0.203 113 K C 0.697 176.955 176.600 -0.570 0.000 1.046 113 K CA 1.873 57.507 56.287 -1.089 0.000 0.938 113 K CB -0.241 31.340 32.500 -1.531 0.000 0.737 113 K HN 0.378 nan 8.250 nan 0.000 0.458 114 N N 1.102 119.506 118.700 -0.492 0.000 2.453 114 N HA 0.116 4.856 4.740 0.001 0.000 0.270 114 N C -0.809 174.482 175.510 -0.364 0.000 1.195 114 N CA -0.082 52.764 53.050 -0.341 0.000 0.902 114 N CB 0.539 38.870 38.487 -0.259 0.000 1.186 114 N HN 0.120 nan 8.380 nan 0.000 0.510 115 R N 0.513 120.704 120.500 -0.516 0.000 2.732 115 R HA 0.375 4.716 4.340 0.001 0.000 0.278 115 R C -1.406 174.605 176.300 -0.482 0.000 0.976 115 R CA -1.653 54.045 56.100 -0.669 0.000 0.963 115 R CB 1.216 30.648 30.300 -1.446 0.000 1.150 115 R HN -0.050 nan 8.270 nan 0.000 0.478 116 P HA -0.142 nan 4.420 nan 0.000 0.216 116 P C 0.754 178.132 177.300 0.132 0.000 1.150 116 P CA 1.550 64.631 63.100 -0.032 0.000 0.837 116 P CB -0.009 31.735 31.700 0.074 0.000 0.786 117 W N -1.060 120.282 121.300 0.069 0.000 3.405 117 W HA 0.577 5.237 4.660 0.001 0.000 0.300 117 W C 1.317 177.765 176.519 -0.119 0.000 1.286 117 W CA 0.024 57.366 57.345 -0.005 0.000 1.762 117 W CB -1.575 27.839 29.460 -0.078 0.000 1.087 117 W HN -0.089 nan 8.180 nan 0.000 0.703 118 A N 2.306 125.057 122.820 -0.116 0.000 1.948 118 A HA -0.322 3.999 4.320 0.001 0.000 0.220 118 A C 1.826 179.506 177.584 0.159 0.000 1.177 118 A CA 2.164 54.173 52.037 -0.047 0.000 0.636 118 A CB -1.541 17.389 19.000 -0.117 0.000 0.815 118 A HN 0.550 nan 8.150 nan 0.000 0.449 119 Y N -0.761 119.629 120.300 0.150 0.000 2.384 119 Y HA -0.084 4.466 4.550 0.001 0.000 0.289 119 Y C 1.583 177.553 175.900 0.117 0.000 1.152 119 Y CA 1.135 59.313 58.100 0.130 0.000 1.258 119 Y CB -0.883 37.627 38.460 0.083 0.000 0.979 119 Y HN 0.182 nan 8.280 nan 0.000 0.549 120 L N -1.125 119.782 121.223 -0.526 0.000 2.201 120 L HA -0.084 4.256 4.340 0.001 0.000 0.212 120 L C -0.166 176.391 176.870 -0.522 0.000 1.105 120 L CA 0.838 55.362 54.840 -0.525 0.000 0.775 120 L CB -0.322 41.432 42.059 -0.508 0.000 0.913 120 L HN 0.226 nan 8.230 nan 0.000 0.440 121 Y N -1.465 118.879 120.300 0.073 0.000 2.545 121 Y HA 0.416 4.967 4.550 0.001 0.000 0.348 121 Y C 0.452 176.373 175.900 0.036 0.000 1.002 121 Y CA -1.443 56.708 58.100 0.086 0.000 1.039 121 Y CB 1.606 40.171 38.460 0.174 0.000 1.271 121 Y HN -0.228 nan 8.280 nan 0.000 0.467 122 T N -3.105 111.421 114.554 -0.047 0.000 2.932 122 T HA 0.282 4.632 4.350 0.001 0.000 0.289 122 T C 0.749 174.898 174.700 -0.918 0.000 1.039 122 T CA -0.756 61.137 62.100 -0.346 0.000 1.024 122 T CB 1.903 70.665 68.868 -0.177 0.000 1.090 122 T HN 0.853 nan 8.240 nan 0.000 0.496 123 E N 0.232 119.608 120.200 -1.374 0.000 2.118 123 E HA -0.235 4.115 4.350 0.001 0.000 0.195 123 E C 1.719 177.909 176.600 -0.683 0.000 0.992 123 E CA 1.203 56.621 56.400 -1.636 0.000 0.804 123 E CB -0.027 29.050 29.700 -1.037 0.000 0.741 123 E HN 0.791 nan 8.360 nan 0.000 0.458 124 E N 0.571 120.534 120.200 -0.396 0.000 2.268 124 E HA -0.231 4.120 4.350 0.001 0.000 0.195 124 E C 1.759 178.267 176.600 -0.154 0.000 0.995 124 E CA 0.999 57.276 56.400 -0.206 0.000 0.836 124 E CB 0.078 29.700 29.700 -0.132 0.000 0.763 124 E HN 0.432 nan 8.360 nan 0.000 0.491 125 E N -0.210 119.885 120.200 -0.176 0.000 2.122 125 E HA -0.056 4.294 4.350 0.001 0.000 0.190 125 E C 2.075 178.662 176.600 -0.022 0.000 0.977 125 E CA 0.425 56.789 56.400 -0.059 0.000 0.820 125 E CB 0.204 29.902 29.700 -0.003 0.000 0.770 125 E HN 0.255 nan 8.360 nan 0.000 0.462 126 L N 0.383 121.553 121.223 -0.087 0.000 2.470 126 L HA 0.183 4.523 4.340 0.001 0.000 0.219 126 L C 0.510 177.396 176.870 0.026 0.000 1.071 126 L CA -0.426 54.417 54.840 0.006 0.000 0.850 126 L CB 0.350 42.455 42.059 0.078 0.000 1.040 126 L HN 0.151 nan 8.230 nan 0.000 0.475 127 L N 1.903 123.088 121.223 -0.064 0.000 2.500 127 L HA 0.131 4.472 4.340 0.001 0.000 0.272 127 L C -0.105 176.797 176.870 0.054 0.000 1.149 127 L CA 0.380 55.231 54.840 0.018 0.000 0.897 127 L CB 0.086 42.119 42.059 -0.042 0.000 1.178 127 L HN -0.035 nan 8.230 nan 0.000 0.473 128 I N 6.348 126.997 120.570 0.132 0.000 2.363 128 I HA 0.114 4.285 4.170 0.001 0.000 0.292 128 I C 1.015 177.186 176.117 0.090 0.000 1.075 128 I CA 0.249 61.626 61.300 0.128 0.000 1.333 128 I CB 0.342 38.480 38.000 0.229 0.000 1.415 128 I HN 0.633 nan 8.210 nan 0.000 0.502 129 K N 2.752 123.171 120.400 0.031 0.000 2.354 129 K HA 0.187 4.508 4.320 0.001 0.000 0.194 129 K C 0.635 177.217 176.600 -0.031 0.000 1.038 129 K CA -0.026 56.265 56.287 0.006 0.000 1.052 129 K CB 0.394 32.890 32.500 -0.007 0.000 0.861 129 K HN 0.524 nan 8.250 nan 0.000 0.535 130 S N 2.973 118.646 115.700 -0.045 0.000 2.573 130 S HA 0.072 4.543 4.470 0.001 0.000 0.277 130 S C -2.240 172.283 174.600 -0.128 0.000 1.346 130 S CA -0.859 57.293 58.200 -0.080 0.000 1.034 130 S CB 0.388 63.562 63.200 -0.045 0.000 0.879 130 S HN 0.113 nan 8.310 nan 0.000 0.528 131 P HA 0.341 nan 4.420 nan 0.000 0.275 131 P C -0.962 176.176 177.300 -0.269 0.000 1.228 131 P CA -0.123 62.866 63.100 -0.185 0.000 0.786 131 P CB 0.486 32.087 31.700 -0.165 0.000 0.927 132 I N 1.843 122.215 120.570 -0.330 0.000 2.545 132 I HA 0.386 4.557 4.170 0.001 0.000 0.292 132 I C 0.403 176.255 176.117 -0.441 0.000 1.040 132 I CA -0.900 60.146 61.300 -0.424 0.000 1.068 132 I CB 2.525 40.186 38.000 -0.565 0.000 1.251 132 I HN 0.238 nan 8.210 nan 0.000 0.424 133 K N 5.626 125.766 120.400 -0.434 0.000 2.244 133 K HA 0.624 4.945 4.320 0.001 0.000 0.260 133 K C -1.532 174.917 176.600 -0.252 0.000 0.951 133 K CA -0.515 55.544 56.287 -0.379 0.000 0.826 133 K CB 1.943 34.267 32.500 -0.293 0.000 1.108 133 K HN 0.394 nan 8.250 nan 0.000 0.433 134 V N 5.823 125.544 119.914 -0.322 0.000 2.383 134 V HA 0.279 4.400 4.120 0.001 0.000 0.275 134 V C -0.052 176.133 176.094 0.152 0.000 1.036 134 V CA -0.846 61.416 62.300 -0.064 0.000 0.889 134 V CB 1.195 32.886 31.823 -0.221 0.000 0.985 134 V HN 0.689 nan 8.190 nan 0.000 0.459 135 I N 4.411 125.136 120.570 0.257 0.000 2.287 135 I HA 0.242 4.413 4.170 0.001 0.000 0.290 135 I C 0.607 176.965 176.117 0.402 0.000 1.069 135 I CA 0.479 61.945 61.300 0.276 0.000 1.237 135 I CB 1.062 39.197 38.000 0.226 0.000 1.418 135 I HN 0.602 nan 8.210 nan 0.000 0.481 136 S N 5.078 121.031 115.700 0.422 0.000 2.499 136 S HA 0.159 4.630 4.470 0.001 0.000 0.279 136 S C 0.970 175.756 174.600 0.310 0.000 1.219 136 S CA -0.331 58.156 58.200 0.478 0.000 1.062 136 S CB 1.150 64.649 63.200 0.498 0.000 0.978 136 S HN 0.691 nan 8.310 nan 0.000 0.489 137 Q N 3.843 123.765 119.800 0.202 0.000 2.245 137 Q HA 0.107 4.448 4.340 0.001 0.000 0.201 137 Q C 0.890 176.796 176.000 -0.158 0.000 0.955 137 Q CA 0.705 56.567 55.803 0.098 0.000 0.870 137 Q CB -0.328 28.542 28.738 0.220 0.000 0.945 137 Q HN 0.832 nan 8.270 nan 0.000 0.461 138 G N 0.845 109.201 108.800 -0.739 0.000 2.355 138 G HA2 0.160 4.120 3.960 0.001 0.000 0.276 138 G HA3 0.160 4.120 3.960 0.001 0.000 0.276 138 G C 0.272 175.020 174.900 -0.254 0.000 1.198 138 G CA -0.535 43.968 45.100 -0.995 0.000 0.876 138 G HN 0.417 nan 8.290 nan 0.000 0.478 139 I N 1.862 122.199 120.570 -0.389 0.000 2.567 139 I HA -0.100 4.071 4.170 0.001 0.000 0.257 139 I C 1.062 177.001 176.117 -0.296 0.000 1.184 139 I CA 0.352 61.238 61.300 -0.690 0.000 1.451 139 I CB 0.187 37.694 38.000 -0.821 0.000 1.089 139 I HN 0.371 nan 8.210 nan 0.000 0.441 140 N N 1.713 120.312 118.700 -0.168 0.000 2.448 140 N HA 0.038 4.779 4.740 0.001 0.000 0.250 140 N C 0.736 176.244 175.510 -0.004 0.000 1.136 140 N CA 0.121 53.130 53.050 -0.067 0.000 0.953 140 N CB 0.760 39.231 38.487 -0.027 0.000 1.251 140 N HN 0.339 nan 8.380 nan 0.000 0.502 141 L N 1.687 122.910 121.223 0.001 0.000 2.465 141 L HA -0.068 4.273 4.340 0.001 0.000 0.224 141 L C 1.176 177.990 176.870 -0.093 0.000 1.145 141 L CA 0.404 55.246 54.840 0.003 0.000 0.834 141 L CB -0.060 42.025 42.059 0.042 0.000 0.944 141 L HN 0.355 nan 8.230 nan 0.000 0.451 142 D N 0.667 121.035 120.400 -0.054 0.000 2.097 142 D HA -0.124 4.516 4.640 0.001 0.000 0.197 142 D C 2.248 178.525 176.300 -0.039 0.000 0.984 142 D CA 1.146 55.107 54.000 -0.064 0.000 0.826 142 D CB 0.065 40.848 40.800 -0.027 0.000 0.973 142 D HN 0.204 nan 8.370 nan 0.000 0.460 143 I N 0.587 121.177 120.570 0.034 0.000 2.286 143 I HA -0.254 3.917 4.170 0.001 0.000 0.248 143 I C 2.323 178.545 176.117 0.176 0.000 1.115 143 I CA 0.952 62.321 61.300 0.115 0.000 1.392 143 I CB -0.172 37.938 38.000 0.183 0.000 1.065 143 I HN -0.038 nan 8.210 nan 0.000 0.418 144 A N 0.758 123.679 122.820 0.168 0.000 1.933 144 A HA -0.215 4.106 4.320 0.001 0.000 0.218 144 A C 2.310 179.816 177.584 -0.131 0.000 1.175 144 A CA 1.602 53.776 52.037 0.229 0.000 0.628 144 A CB -0.375 18.768 19.000 0.238 0.000 0.814 144 A HN 0.310 nan 8.150 nan 0.000 0.444 145 K N -0.283 119.808 120.400 -0.515 0.000 2.025 145 K HA 0.005 4.326 4.320 0.001 0.000 0.207 145 K C 2.380 178.908 176.600 -0.121 0.000 1.049 145 K CA 1.030 56.935 56.287 -0.637 0.000 0.933 145 K CB -0.372 31.789 32.500 -0.565 0.000 0.714 145 K HN 0.413 nan 8.250 nan 0.000 0.438 146 A N 1.733 124.522 122.820 -0.052 0.000 1.869 146 A HA -0.247 4.074 4.320 0.001 0.000 0.218 146 A C 2.399 180.014 177.584 0.051 0.000 1.203 146 A CA 2.330 54.377 52.037 0.017 0.000 0.638 146 A CB -1.113 17.907 19.000 0.032 0.000 0.831 146 A HN 0.374 nan 8.150 nan 0.000 0.450 147 A N -1.739 121.133 122.820 0.086 0.000 2.076 147 A HA -0.143 4.178 4.320 0.001 0.000 0.220 147 A C 1.678 179.187 177.584 -0.124 0.000 1.160 147 A CA 1.934 53.991 52.037 0.034 0.000 0.653 147 A CB -0.720 18.373 19.000 0.155 0.000 0.801 147 A HN 0.736 nan 8.150 nan 0.000 0.455 148 H N -0.925 118.163 119.070 0.030 0.000 2.594 148 H HA 0.121 4.678 4.556 0.001 0.000 0.279 148 H C 1.570 176.950 175.328 0.087 0.000 1.042 148 H CA 0.578 56.666 56.048 0.067 0.000 1.177 148 H CB 0.292 30.163 29.762 0.182 0.000 1.524 148 H HN 0.689 nan 8.280 nan 0.000 0.537 149 K N 0.860 121.341 120.400 0.136 0.000 2.585 149 K HA -0.084 4.236 4.320 0.001 0.000 0.194 149 K C 1.119 177.764 176.600 0.075 0.000 1.037 149 K CA 1.012 57.361 56.287 0.103 0.000 0.964 149 K CB 0.137 32.672 32.500 0.060 0.000 0.787 149 K HN 0.147 nan 8.250 nan 0.000 0.488 150 K N 1.126 121.561 120.400 0.059 0.000 2.356 150 K HA 0.041 4.362 4.320 0.001 0.000 0.195 150 K C 0.021 176.645 176.600 0.040 0.000 1.037 150 K CA 0.347 56.650 56.287 0.027 0.000 1.014 150 K CB 0.787 33.278 32.500 -0.016 0.000 0.815 150 K HN 0.184 nan 8.250 nan 0.000 0.507 151 V N 0.258 120.226 119.914 0.090 0.000 2.444 151 V HA 0.217 4.338 4.120 0.001 0.000 0.294 151 V C -0.276 175.895 176.094 0.129 0.000 1.022 151 V CA -0.905 61.468 62.300 0.121 0.000 0.850 151 V CB 1.470 33.413 31.823 0.200 0.000 0.992 151 V HN 0.110 nan 8.190 nan 0.000 0.426 152 D N 3.029 123.485 120.400 0.094 0.000 2.355 152 D HA -0.104 4.536 4.640 0.001 0.000 0.218 152 D C 1.109 177.431 176.300 0.036 0.000 1.004 152 D CA 0.955 54.994 54.000 0.065 0.000 0.880 152 D CB -0.192 40.638 40.800 0.049 0.000 0.911 152 D HN 0.646 nan 8.370 nan 0.000 0.528 153 N N 0.801 119.526 118.700 0.041 0.000 2.322 153 N HA -0.037 4.704 4.740 0.001 0.000 0.194 153 N C -0.269 175.170 175.510 -0.119 0.000 1.126 153 N CA -0.115 52.919 53.050 -0.028 0.000 0.845 153 N CB 0.187 38.664 38.487 -0.015 0.000 0.976 153 N HN 0.061 nan 8.380 nan 0.000 0.475 154 V N 2.801 122.648 119.914 -0.111 0.000 2.389 154 V HA 0.172 4.293 4.120 0.001 0.000 0.264 154 V C 1.439 177.359 176.094 -0.289 0.000 1.049 154 V CA -0.498 61.634 62.300 -0.280 0.000 0.932 154 V CB 0.639 32.304 31.823 -0.264 0.000 1.011 154 V HN 0.322 nan 8.190 nan 0.000 0.475 155 I N 0.841 121.209 120.570 -0.337 0.000 4.154 155 I HA 0.540 4.711 4.170 0.001 0.000 0.334 155 I C 0.324 176.288 176.117 -0.254 0.000 1.371 155 I CA -0.001 61.160 61.300 -0.232 0.000 1.110 155 I CB 0.527 38.436 38.000 -0.152 0.000 1.085 155 I HN 0.456 nan 8.210 nan 0.000 0.398 156 E N 1.012 120.950 120.200 -0.437 0.000 2.331 156 E HA 0.607 4.958 4.350 0.001 0.000 0.275 156 E C -1.809 174.477 176.600 -0.523 0.000 0.895 156 E CA -0.594 55.623 56.400 -0.305 0.000 0.753 156 E CB 2.810 32.400 29.700 -0.183 0.000 1.216 156 E HN 0.014 nan 8.360 nan 0.000 0.434 157 F N 1.199 121.143 119.950 -0.011 0.000 2.547 157 F HA 0.404 4.932 4.527 0.001 0.000 0.316 157 F C -0.150 175.689 175.800 0.065 0.000 1.121 157 F CA -0.563 57.447 58.000 0.016 0.000 0.911 157 F CB 2.203 41.213 39.000 0.018 0.000 1.179 157 F HN 0.329 nan 8.300 nan 0.000 0.443 158 E N 2.095 122.463 120.200 0.280 0.000 2.343 158 E HA 0.254 4.605 4.350 0.001 0.000 0.278 158 E C -1.972 174.802 176.600 0.290 0.000 0.910 158 E CA -0.921 55.620 56.400 0.236 0.000 0.757 158 E CB 2.142 31.926 29.700 0.140 0.000 1.218 158 E HN 0.565 nan 8.360 nan 0.000 0.435 159 Y N 4.779 125.186 120.300 0.179 0.000 2.336 159 Y HA 0.532 5.083 4.550 0.001 0.000 0.335 159 Y C -1.831 174.219 175.900 0.251 0.000 1.046 159 Y CA -0.594 57.610 58.100 0.173 0.000 1.198 159 Y CB 0.565 39.083 38.460 0.096 0.000 1.182 159 Y HN 0.447 nan 8.280 nan 0.000 0.502 160 F N 9.447 128.988 119.950 -0.681 0.000 2.607 160 F HA 0.460 4.988 4.527 0.001 0.000 0.322 160 F C -2.630 172.916 175.800 -0.424 0.000 1.176 160 F CA -2.880 54.754 58.000 -0.609 0.000 0.977 160 F CB 2.077 40.964 39.000 -0.189 0.000 1.242 160 F HN 0.410 nan 8.300 nan 0.000 0.465 161 P HA 0.119 nan 4.420 nan 0.000 0.238 161 P C 1.267 178.493 177.300 -0.124 0.000 1.729 161 P CA 0.458 63.323 63.100 -0.391 0.000 1.055 161 P CB -0.322 31.293 31.700 -0.142 0.000 1.980 162 I N 1.468 122.107 120.570 0.114 0.000 2.145 162 I HA -0.281 3.889 4.170 0.001 0.000 0.244 162 I C 2.391 178.766 176.117 0.430 0.000 1.075 162 I CA 1.706 63.292 61.300 0.476 0.000 1.332 162 I CB -0.681 37.609 38.000 0.483 0.000 1.033 162 I HN 0.231 nan 8.210 nan 0.000 0.410 163 E N 1.779 122.109 120.200 0.217 0.000 2.463 163 E HA -0.257 4.094 4.350 0.001 0.000 0.201 163 E C 1.522 177.942 176.600 -0.301 0.000 1.045 163 E CA 1.116 57.491 56.400 -0.042 0.000 0.872 163 E CB -0.509 29.245 29.700 0.090 0.000 0.797 163 E HN 0.624 nan 8.360 nan 0.000 0.538 164 Q N -0.026 119.625 119.800 -0.249 0.000 2.482 164 Q HA -0.063 4.278 4.340 0.001 0.000 0.209 164 Q C 1.172 176.593 176.000 -0.966 0.000 0.961 164 Q CA 0.590 55.874 55.803 -0.865 0.000 0.945 164 Q CB -0.321 27.857 28.738 -0.934 0.000 1.012 164 Q HN 0.578 nan 8.270 nan 0.000 0.515 165 Y N -0.792 119.292 120.300 -0.360 0.000 2.403 165 Y HA -0.102 4.449 4.550 0.001 0.000 0.291 165 Y C 1.877 177.571 175.900 -0.344 0.000 1.143 165 Y CA 0.854 58.800 58.100 -0.256 0.000 1.257 165 Y CB -0.337 38.180 38.460 0.094 0.000 0.984 165 Y HN -0.172 nan 8.280 nan 0.000 0.550 166 K N 1.907 121.970 120.400 -0.562 0.000 2.211 166 K HA -0.029 4.292 4.320 0.001 0.000 0.203 166 K C 1.665 178.035 176.600 -0.384 0.000 1.050 166 K CA 1.668 57.726 56.287 -0.381 0.000 0.945 166 K CB -0.616 31.640 32.500 -0.406 0.000 0.732 166 K HN 0.748 nan 8.250 nan 0.000 0.451 167 I N -3.465 116.594 120.570 -0.851 0.000 3.941 167 I HA 0.138 4.309 4.170 0.001 0.000 0.321 167 I C 0.884 176.337 176.117 -1.107 0.000 1.284 167 I CA 0.222 60.764 61.300 -1.264 0.000 1.226 167 I CB -0.055 36.956 38.000 -1.649 0.000 1.045 167 I HN -0.017 nan 8.210 nan 0.000 0.420 168 H N 0.667 119.318 119.070 -0.698 0.000 2.551 168 H HA 0.350 4.906 4.556 0.001 0.000 0.271 168 H C 0.442 175.639 175.328 -0.219 0.000 0.984 168 H CA -0.270 55.467 56.048 -0.517 0.000 1.164 168 H CB 0.115 29.425 29.762 -0.752 0.000 1.437 168 H HN 0.296 nan 8.280 nan 0.000 0.550 169 M N 1.403 120.977 119.600 -0.044 0.000 2.252 169 M HA -0.023 4.457 4.480 0.001 0.000 0.348 169 M C 1.254 177.595 176.300 0.069 0.000 1.334 169 M CA 0.314 55.644 55.300 0.049 0.000 1.071 169 M CB 0.132 32.769 32.600 0.061 0.000 1.763 169 M HN 0.117 nan 8.290 nan 0.000 0.452 170 N N 1.485 120.221 118.700 0.059 0.000 2.091 170 N HA -0.202 4.538 4.740 0.001 0.000 0.193 170 N C 0.306 175.851 175.510 0.058 0.000 1.021 170 N CA 1.445 54.526 53.050 0.051 0.000 0.862 170 N CB -0.140 38.368 38.487 0.036 0.000 1.018 170 N HN 0.757 nan 8.380 nan 0.000 0.429 171 D N 0.294 120.726 120.400 0.054 0.000 2.325 171 D HA -0.096 4.545 4.640 0.001 0.000 0.234 171 D C -0.015 176.286 176.300 0.001 0.000 1.122 171 D CA -0.391 53.623 54.000 0.023 0.000 0.850 171 D CB -0.861 39.946 40.800 0.012 0.000 0.921 171 D HN 0.154 nan 8.370 nan 0.000 0.513 172 F N 2.702 122.601 119.950 -0.084 0.000 2.572 172 F HA 0.127 4.654 4.527 0.001 0.000 0.370 172 F C 0.208 175.941 175.800 -0.111 0.000 1.103 172 F CA 0.028 57.955 58.000 -0.122 0.000 1.286 172 F CB 0.600 39.498 39.000 -0.170 0.000 1.105 172 F HN 0.058 nan 8.300 nan 0.000 0.583 173 Q N 6.722 125.809 119.800 -1.188 0.000 2.289 173 Q HA 0.440 4.781 4.340 0.001 0.000 0.270 173 Q C -1.759 173.647 176.000 -0.990 0.000 1.038 173 Q CA -1.046 54.280 55.803 -0.795 0.000 0.812 173 Q CB 1.984 30.477 28.738 -0.408 0.000 1.300 173 Q HN 0.740 nan 8.270 nan 0.000 0.427 174 L N 1.896 122.769 121.223 -0.583 0.000 2.439 174 L HA 0.227 4.568 4.340 0.001 0.000 0.269 174 L C 0.327 177.019 176.870 -0.296 0.000 1.179 174 L CA -0.141 54.460 54.840 -0.400 0.000 0.828 174 L CB 1.357 43.263 42.059 -0.256 0.000 1.106 174 L HN 0.774 nan 8.230 nan 0.000 0.467 175 S N 1.428 116.991 115.700 -0.228 0.000 2.579 175 S HA 0.180 4.651 4.470 0.001 0.000 0.275 175 S C -0.196 174.362 174.600 -0.070 0.000 1.345 175 S CA -0.540 57.581 58.200 -0.131 0.000 1.031 175 S CB 0.860 64.017 63.200 -0.071 0.000 0.892 175 S HN 0.323 nan 8.310 nan 0.000 0.529 176 K N 2.039 122.406 120.400 -0.056 0.000 2.123 176 K HA 0.517 4.838 4.320 0.001 0.000 0.248 176 K C -2.774 173.821 176.600 -0.008 0.000 0.969 176 K CA -2.165 54.105 56.287 -0.027 0.000 0.882 176 K CB -0.280 32.195 32.500 -0.042 0.000 1.080 176 K HN 0.209 nan 8.250 nan 0.000 0.441 177 P HA -0.023 nan 4.420 nan 0.000 0.264 177 P C -0.875 176.415 177.300 -0.018 0.000 1.179 177 P CA 0.382 63.481 63.100 -0.003 0.000 0.763 177 P CB 0.455 32.151 31.700 -0.006 0.000 0.806 178 T N 1.971 116.512 114.554 -0.022 0.000 2.906 178 T HA 0.292 4.642 4.350 0.001 0.000 0.295 178 T C -0.501 174.180 174.700 -0.032 0.000 1.061 178 T CA -0.968 61.113 62.100 -0.031 0.000 1.000 178 T CB 1.438 70.284 68.868 -0.037 0.000 1.103 178 T HN 0.254 nan 8.240 nan 0.000 0.486 179 K N 2.565 122.944 120.400 -0.035 0.000 2.383 179 K HA 0.121 4.442 4.320 0.001 0.000 0.286 179 K C -0.263 176.315 176.600 -0.037 0.000 1.051 179 K CA -0.361 55.905 56.287 -0.034 0.000 0.974 179 K CB 0.317 32.798 32.500 -0.033 0.000 0.968 179 K HN 0.229 nan 8.250 nan 0.000 0.475 180 K N 2.553 122.932 120.400 -0.036 0.000 2.185 180 K HA 0.083 4.404 4.320 0.001 0.000 0.271 180 K C 0.794 177.373 176.600 -0.036 0.000 1.013 180 K CA -0.085 56.179 56.287 -0.038 0.000 0.943 180 K CB 1.486 33.963 32.500 -0.038 0.000 0.998 180 K HN 0.849 nan 8.250 nan 0.000 0.468 181 T N -1.794 112.737 114.554 -0.039 0.000 3.186 181 T HA 0.324 4.674 4.350 0.001 0.000 0.292 181 T C 0.255 174.933 174.700 -0.036 0.000 0.915 181 T CA -0.330 61.749 62.100 -0.036 0.000 0.902 181 T CB -0.077 68.769 68.868 -0.037 0.000 1.192 181 T HN 0.302 nan 8.240 nan 0.000 0.563 182 L N 0.846 122.045 121.223 -0.039 0.000 2.409 182 L HA 0.595 4.936 4.340 0.001 0.000 0.262 182 L C -0.035 176.811 176.870 -0.039 0.000 0.992 182 L CA -1.106 53.711 54.840 -0.040 0.000 0.817 182 L CB 2.257 44.291 42.059 -0.042 0.000 1.350 182 L HN -0.177 nan 8.230 nan 0.000 0.411 183 D N 0.398 120.775 120.400 -0.039 0.000 2.144 183 D HA 0.085 4.726 4.640 0.001 0.000 0.207 183 D C 0.165 176.438 176.300 -0.044 0.000 0.970 183 D CA 1.390 55.367 54.000 -0.039 0.000 0.853 183 D CB 0.579 41.358 40.800 -0.035 0.000 1.007 183 D HN 0.106 nan 8.370 nan 0.000 0.469 184 V N 1.021 120.906 119.914 -0.048 0.000 2.789 184 V HA 0.456 4.577 4.120 0.001 0.000 0.311 184 V C -0.450 175.619 176.094 -0.041 0.000 1.073 184 V CA -0.869 61.400 62.300 -0.052 0.000 0.921 184 V CB 3.016 34.801 31.823 -0.064 0.000 1.009 184 V HN -0.023 nan 8.190 nan 0.000 0.426 185 I N 3.326 123.887 120.570 -0.016 0.000 2.730 185 I HA 0.664 4.835 4.170 0.001 0.000 0.298 185 I C -2.034 174.142 176.117 0.097 0.000 1.089 185 I CA -0.834 60.490 61.300 0.040 0.000 1.041 185 I CB 2.414 40.449 38.000 0.058 0.000 1.235 185 I HN 0.809 nan 8.210 nan 0.000 0.423 186 Y N 5.207 125.442 120.300 -0.107 0.000 2.401 186 Y HA 0.649 5.200 4.550 0.001 0.000 0.330 186 Y C -0.573 175.050 175.900 -0.462 0.000 1.071 186 Y CA -0.708 57.210 58.100 -0.303 0.000 1.049 186 Y CB 1.951 40.086 38.460 -0.542 0.000 1.239 186 Y HN 0.570 nan 8.280 nan 0.000 0.437 187 G N 2.343 110.389 108.800 -1.257 0.000 2.372 187 G HA2 0.643 4.604 3.960 0.001 0.000 0.323 187 G HA3 0.643 4.604 3.960 0.001 0.000 0.323 187 G C -0.479 173.595 174.900 -1.377 0.000 1.152 187 G CA -0.155 43.815 45.100 -1.884 0.000 0.906 187 G HN 1.154 nan 8.290 nan 0.000 0.460 188 G N -0.004 108.351 108.800 -0.742 0.000 2.392 188 G HA2 0.584 4.545 3.960 0.001 0.000 0.260 188 G HA3 0.584 4.545 3.960 0.001 0.000 0.260 188 G C -0.913 174.063 174.900 0.127 0.000 1.226 188 G CA -0.029 44.900 45.100 -0.284 0.000 0.913 188 G HN 1.076 nan 8.290 nan 0.000 0.483 189 S N -1.260 114.574 115.700 0.225 0.000 2.697 189 S HA 0.717 5.187 4.470 0.001 0.000 0.289 189 S C -1.371 173.426 174.600 0.329 0.000 1.149 189 S CA -0.530 57.805 58.200 0.226 0.000 0.850 189 S CB 1.917 65.189 63.200 0.121 0.000 1.151 189 S HN 0.929 nan 8.310 nan 0.000 0.491 190 F N 1.862 121.885 119.950 0.122 0.000 2.399 190 F HA 0.727 5.254 4.527 0.001 0.000 0.342 190 F C 0.055 175.862 175.800 0.012 0.000 1.106 190 F CA -0.172 57.862 58.000 0.055 0.000 1.196 190 F CB 0.629 39.551 39.000 -0.129 0.000 1.163 190 F HN 0.489 nan 8.300 nan 0.000 0.547 191 R N 3.441 123.179 120.500 -1.270 0.000 2.510 191 R HA 0.331 4.672 4.340 0.001 0.000 0.287 191 R C -0.992 174.609 176.300 -1.165 0.000 1.084 191 R CA -0.427 55.128 56.100 -0.909 0.000 0.934 191 R CB 1.355 31.443 30.300 -0.353 0.000 1.201 191 R HN 0.856 nan 8.270 nan 0.000 0.431 192 S N 2.363 117.569 115.700 -0.823 0.000 2.589 192 S HA 0.735 5.205 4.470 0.001 0.000 0.265 192 S C 0.798 175.303 174.600 -0.158 0.000 1.342 192 S CA 0.463 58.468 58.200 -0.326 0.000 1.005 192 S CB 1.085 64.299 63.200 0.024 0.000 0.909 192 S HN 1.204 nan 8.310 nan 0.000 0.555 193 G N 1.371 110.172 108.800 0.001 0.000 2.499 193 G HA2 -0.238 3.722 3.960 0.001 0.000 0.232 193 G HA3 -0.238 3.722 3.960 0.001 0.000 0.232 193 G C 0.386 175.260 174.900 -0.043 0.000 1.251 193 G CA 0.225 45.346 45.100 0.034 0.000 0.917 193 G HN 0.765 nan 8.290 nan 0.000 0.580 194 Q N -0.205 119.558 119.800 -0.062 0.000 2.181 194 Q HA -0.091 4.250 4.340 0.001 0.000 0.205 194 Q C 2.721 178.630 176.000 -0.151 0.000 0.980 194 Q CA 1.543 57.273 55.803 -0.121 0.000 0.862 194 Q CB -0.109 28.594 28.738 -0.058 0.000 0.905 194 Q HN 0.420 nan 8.270 nan 0.000 0.429 195 R N 0.795 121.218 120.500 -0.128 0.000 2.120 195 R HA -0.120 4.220 4.340 0.001 0.000 0.234 195 R C 1.900 178.144 176.300 -0.093 0.000 1.123 195 R CA 1.112 57.148 56.100 -0.107 0.000 0.975 195 R CB -0.234 29.979 30.300 -0.146 0.000 0.866 195 R HN 0.479 nan 8.270 nan 0.000 0.446 196 E N 0.064 120.170 120.200 -0.157 0.000 2.046 196 E HA -0.124 4.227 4.350 0.001 0.000 0.190 196 E C 1.882 178.428 176.600 -0.089 0.000 0.982 196 E CA 1.126 57.518 56.400 -0.013 0.000 0.800 196 E CB 0.032 29.788 29.700 0.093 0.000 0.756 196 E HN 0.109 nan 8.360 nan 0.000 0.449 197 S N 0.325 115.700 115.700 -0.542 0.000 2.359 197 S HA -0.192 4.279 4.470 0.001 0.000 0.223 197 S C 1.954 176.380 174.600 -0.290 0.000 1.039 197 S CA 1.405 59.124 58.200 -0.801 0.000 1.042 197 S CB -0.171 62.356 63.200 -1.122 0.000 0.915 197 S HN 0.145 nan 8.310 nan 0.000 0.439 198 K N 0.646 120.949 120.400 -0.162 0.000 2.032 198 K HA -0.056 4.265 4.320 0.001 0.000 0.209 198 K C 2.225 178.880 176.600 0.092 0.000 1.048 198 K CA 1.673 57.956 56.287 -0.007 0.000 0.927 198 K CB -0.612 31.925 32.500 0.062 0.000 0.712 198 K HN 0.535 nan 8.250 nan 0.000 0.441 199 M N 0.215 119.896 119.600 0.135 0.000 2.132 199 M HA -0.123 4.357 4.480 0.001 0.000 0.263 199 M C 2.269 178.718 176.300 0.247 0.000 1.065 199 M CA 1.053 56.502 55.300 0.249 0.000 1.122 199 M CB -0.282 32.639 32.600 0.535 0.000 1.365 199 M HN -0.170 nan 8.290 nan 0.000 0.411 200 V N 0.462 120.402 119.914 0.042 0.000 2.515 200 V HA -0.232 3.889 4.120 0.001 0.000 0.250 200 V C 2.265 178.370 176.094 0.019 0.000 1.058 200 V CA 2.040 64.212 62.300 -0.213 0.000 1.064 200 V CB -0.633 31.017 31.823 -0.288 0.000 0.675 200 V HN 0.452 nan 8.190 nan 0.000 0.461 201 E N 0.279 120.436 120.200 -0.071 0.000 2.051 201 E HA -0.192 4.158 4.350 0.001 0.000 0.192 201 E C 1.770 178.203 176.600 -0.279 0.000 0.991 201 E CA 1.944 58.201 56.400 -0.238 0.000 0.799 201 E CB -0.232 29.179 29.700 -0.481 0.000 0.748 201 E HN 0.582 nan 8.360 nan 0.000 0.449 202 F N -0.792 119.146 119.950 -0.019 0.000 2.582 202 F HA 0.241 4.768 4.527 0.001 0.000 0.290 202 F C 1.716 177.474 175.800 -0.069 0.000 1.115 202 F CA 0.366 58.323 58.000 -0.071 0.000 1.445 202 F CB 0.235 39.134 39.000 -0.169 0.000 1.126 202 F HN -0.006 nan 8.300 nan 0.000 0.574 203 L N -2.073 119.250 121.223 0.166 0.000 2.515 203 L HA 0.185 4.526 4.340 0.001 0.000 0.223 203 L C -0.305 176.522 176.870 -0.071 0.000 1.079 203 L CA 0.069 54.915 54.840 0.011 0.000 0.857 203 L CB -0.055 41.959 42.059 -0.075 0.000 1.050 203 L HN -0.159 nan 8.230 nan 0.000 0.476 204 F N 0.295 120.176 119.950 -0.116 0.000 2.425 204 F HA 0.276 4.804 4.527 0.001 0.000 0.331 204 F C 0.752 176.542 175.800 -0.016 0.000 1.085 204 F CA -1.453 56.480 58.000 -0.113 0.000 1.028 204 F CB 0.556 39.456 39.000 -0.168 0.000 1.177 204 F HN 0.008 nan 8.300 nan 0.000 0.487 205 D N 0.126 120.638 120.400 0.186 0.000 2.751 205 D HA -0.195 4.445 4.640 0.001 0.000 0.233 205 D C 1.376 177.725 176.300 0.082 0.000 1.149 205 D CA 1.276 55.364 54.000 0.146 0.000 0.682 205 D CB -1.181 39.733 40.800 0.190 0.000 1.068 205 D HN 0.771 nan 8.370 nan 0.000 0.429 206 T N -4.251 110.330 114.554 0.044 0.000 3.054 206 T HA 0.297 4.647 4.350 0.001 0.000 0.259 206 T C 1.818 176.528 174.700 0.017 0.000 1.092 206 T CA 1.326 63.442 62.100 0.026 0.000 1.121 206 T CB 0.699 69.573 68.868 0.010 0.000 0.912 206 T HN 0.659 nan 8.240 nan 0.000 0.489 207 G N 1.101 109.910 108.800 0.014 0.000 2.176 207 G HA2 -0.190 3.770 3.960 0.001 0.000 0.253 207 G HA3 -0.190 3.770 3.960 0.001 0.000 0.253 207 G C -0.082 174.817 174.900 -0.002 0.000 0.979 207 G CA 0.234 45.341 45.100 0.011 0.000 0.641 207 G HN 0.636 nan 8.290 nan 0.000 0.530 208 L N 0.098 121.314 121.223 -0.013 0.000 2.352 208 L HA 0.548 4.889 4.340 0.001 0.000 0.269 208 L C 0.494 177.341 176.870 -0.038 0.000 1.034 208 L CA -1.217 53.610 54.840 -0.022 0.000 0.806 208 L CB 1.176 43.220 42.059 -0.024 0.000 1.244 208 L HN 0.113 nan 8.230 nan 0.000 0.447 209 N N 2.096 120.773 118.700 -0.038 0.000 2.402 209 N HA 0.354 5.095 4.740 0.001 0.000 0.252 209 N C -1.168 174.305 175.510 -0.061 0.000 1.118 209 N CA 0.117 53.139 53.050 -0.046 0.000 0.945 209 N CB 0.096 38.562 38.487 -0.035 0.000 1.147 209 N HN 0.404 nan 8.380 nan 0.000 0.495 210 I N 1.401 121.917 120.570 -0.090 0.000 2.530 210 I HA 0.324 4.495 4.170 0.001 0.000 0.297 210 I C 0.008 176.049 176.117 -0.126 0.000 1.011 210 I CA -0.906 60.328 61.300 -0.109 0.000 1.107 210 I CB 2.040 39.951 38.000 -0.147 0.000 1.285 210 I HN 0.455 nan 8.210 nan 0.000 0.436 211 E N 4.939 125.089 120.200 -0.083 0.000 2.199 211 E HA 0.335 4.685 4.350 0.001 0.000 0.265 211 E C -1.777 174.828 176.600 0.008 0.000 0.882 211 E CA -0.622 55.748 56.400 -0.050 0.000 0.759 211 E CB 1.774 31.476 29.700 0.003 0.000 1.148 211 E HN 0.372 nan 8.360 nan 0.000 0.412 212 F N 7.202 126.985 119.950 -0.280 0.000 2.308 212 F HA 0.349 4.877 4.527 0.001 0.000 0.370 212 F C -1.352 174.380 175.800 -0.113 0.000 1.100 212 F CA -1.590 56.230 58.000 -0.299 0.000 1.108 212 F CB -0.033 38.502 39.000 -0.775 0.000 1.293 212 F HN 0.378 nan 8.300 nan 0.000 0.478 213 F N 3.293 123.394 119.950 0.250 0.000 2.440 213 F HA 0.965 5.492 4.527 0.001 0.000 0.328 213 F C 0.321 176.248 175.800 0.212 0.000 1.070 213 F CA -0.297 57.803 58.000 0.167 0.000 1.011 213 F CB 1.069 40.100 39.000 0.050 0.000 1.226 213 F HN 0.756 nan 8.300 nan 0.000 0.491 214 G N 2.066 110.977 108.800 0.186 0.000 2.253 214 G HA2 -0.176 3.785 3.960 0.001 0.000 0.190 214 G HA3 -0.176 3.785 3.960 0.001 0.000 0.190 214 G C -0.338 174.620 174.900 0.097 0.000 1.274 214 G CA -0.114 45.016 45.100 0.051 0.000 1.275 214 G HN 0.730 nan 8.290 nan 0.000 0.518 215 N N 1.451 120.193 118.700 0.070 0.000 2.205 215 N HA 0.477 5.217 4.740 0.001 0.000 0.201 215 N C 0.871 176.408 175.510 0.046 0.000 1.128 215 N CA 0.835 53.923 53.050 0.063 0.000 0.867 215 N CB 0.760 39.284 38.487 0.062 0.000 0.996 215 N HN 0.931 nan 8.380 nan 0.000 0.503 216 A N 0.857 123.686 122.820 0.015 0.000 2.407 216 A HA 0.555 4.875 4.320 0.001 0.000 0.248 216 A C 0.079 177.592 177.584 -0.118 0.000 1.082 216 A CA 0.050 52.070 52.037 -0.028 0.000 0.785 216 A CB 0.420 19.226 19.000 -0.325 0.000 1.020 216 A HN 0.129 nan 8.150 nan 0.000 0.489 217 R N 0.286 120.610 120.500 -0.293 0.000 2.621 217 R HA 0.312 4.653 4.340 0.001 0.000 0.292 217 R C 0.957 176.742 176.300 -0.858 0.000 0.969 217 R CA -0.466 55.299 56.100 -0.559 0.000 0.887 217 R CB 1.398 31.532 30.300 -0.277 0.000 1.180 217 R HN 0.958 nan 8.270 nan 0.000 0.450 218 E N 2.163 121.523 120.200 -1.400 0.000 2.086 218 E HA -0.280 4.071 4.350 0.001 0.000 0.200 218 E C 0.471 177.035 176.600 -0.059 0.000 1.012 218 E CA 1.408 57.282 56.400 -0.876 0.000 0.812 218 E CB 0.272 29.716 29.700 -0.426 0.000 0.743 218 E HN 0.224 nan 8.360 nan 0.000 0.453 219 K N 0.463 120.812 120.400 -0.085 0.000 2.633 219 K HA -0.108 4.213 4.320 0.001 0.000 0.193 219 K C 1.555 178.110 176.600 -0.074 0.000 1.033 219 K CA 0.722 57.018 56.287 0.015 0.000 0.980 219 K CB -0.068 32.413 32.500 -0.032 0.000 0.800 219 K HN 0.440 nan 8.250 nan 0.000 0.493 220 Q N -0.877 118.799 119.800 -0.207 0.000 2.408 220 Q HA 0.090 4.430 4.340 0.001 0.000 0.205 220 Q C -0.344 175.162 176.000 -0.822 0.000 0.919 220 Q CA 0.129 55.501 55.803 -0.719 0.000 0.932 220 Q CB 0.244 28.203 28.738 -1.298 0.000 1.058 220 Q HN 0.129 nan 8.270 nan 0.000 0.517 221 F N 1.345 121.208 119.950 -0.146 0.000 2.451 221 F HA 0.215 4.742 4.527 0.001 0.000 0.356 221 F C 0.916 176.907 175.800 0.320 0.000 1.178 221 F CA -0.192 57.928 58.000 0.200 0.000 1.210 221 F CB 0.598 39.781 39.000 0.305 0.000 1.504 221 F HN -0.175 nan 8.300 nan 0.000 0.598 222 K N 0.577 121.113 120.400 0.228 0.000 2.435 222 K HA 0.042 4.363 4.320 0.001 0.000 0.199 222 K C 0.281 176.937 176.600 0.094 0.000 1.153 222 K CA -0.151 56.214 56.287 0.130 0.000 0.974 222 K CB -0.151 32.369 32.500 0.035 0.000 0.997 222 K HN 0.443 nan 8.250 nan 0.000 0.547 223 N N 4.840 123.622 118.700 0.137 0.000 2.301 223 N HA -0.067 4.674 4.740 0.001 0.000 0.267 223 N C -1.443 174.060 175.510 -0.013 0.000 1.304 223 N CA -0.620 52.469 53.050 0.065 0.000 0.851 223 N CB 0.937 39.500 38.487 0.127 0.000 1.070 223 N HN -0.077 nan 8.380 nan 0.000 0.483 224 P HA -0.160 nan 4.420 nan 0.000 0.225 224 P C 0.361 177.560 177.300 -0.168 0.000 1.148 224 P CA 1.168 64.207 63.100 -0.101 0.000 0.779 224 P CB 0.253 31.900 31.700 -0.088 0.000 0.780 225 K N -0.659 119.535 120.400 -0.343 0.000 2.148 225 K HA -0.083 4.237 4.320 0.001 0.000 0.204 225 K C 0.537 176.820 176.600 -0.528 0.000 1.050 225 K CA 1.127 57.068 56.287 -0.577 0.000 0.942 225 K CB -0.185 31.660 32.500 -1.091 0.000 0.724 225 K HN 0.361 nan 8.250 nan 0.000 0.446 226 Y N 1.430 121.770 120.300 0.067 0.000 2.525 226 Y HA 0.229 4.780 4.550 0.001 0.000 0.365 226 Y C -2.230 173.752 175.900 0.137 0.000 0.929 226 Y CA -2.583 55.570 58.100 0.088 0.000 1.196 226 Y CB 0.158 38.681 38.460 0.104 0.000 1.232 226 Y HN 0.023 nan 8.280 nan 0.000 0.613 227 P HA -0.019 nan 4.420 nan 0.000 0.269 227 P C -0.364 177.075 177.300 0.231 0.000 1.217 227 P CA 0.439 63.592 63.100 0.088 0.000 0.783 227 P CB 1.194 32.894 31.700 0.000 0.000 0.898 228 W N -0.893 120.439 121.300 0.053 0.000 3.146 228 W HA 0.349 5.010 4.660 0.001 0.000 0.319 228 W C -1.052 175.541 176.519 0.124 0.000 1.258 228 W CA -0.745 56.659 57.345 0.097 0.000 1.189 228 W CB 0.587 30.120 29.460 0.121 0.000 1.412 228 W HN 0.176 nan 8.180 nan 0.000 0.567 229 T N 0.519 115.367 114.554 0.491 0.000 3.151 229 T HA 0.083 4.434 4.350 0.001 0.000 0.239 229 T C 0.245 175.280 174.700 0.558 0.000 0.979 229 T CA 0.434 62.728 62.100 0.324 0.000 1.194 229 T CB 0.128 69.105 68.868 0.182 0.000 0.982 229 T HN 0.105 nan 8.240 nan 0.000 0.428 230 K N 2.579 123.259 120.400 0.468 0.000 2.268 230 K HA 0.713 5.034 4.320 0.001 0.000 0.276 230 K C -0.577 176.143 176.600 0.201 0.000 1.080 230 K CA -0.199 56.278 56.287 0.316 0.000 0.910 230 K CB 1.445 34.042 32.500 0.162 0.000 1.163 230 K HN 0.306 nan 8.250 nan 0.000 0.465 231 A N 5.134 127.984 122.820 0.050 0.000 2.286 231 A HA 0.581 4.901 4.320 0.001 0.000 0.286 231 A C -2.012 175.264 177.584 -0.515 0.000 1.097 231 A CA -1.239 50.447 52.037 -0.587 0.000 0.821 231 A CB 0.030 18.616 19.000 -0.690 0.000 1.076 231 A HN 0.441 nan 8.150 nan 0.000 0.490 232 P HA 0.344 nan 4.420 nan 0.000 0.278 232 P C -0.653 176.382 177.300 -0.442 0.000 1.266 232 P CA -0.339 62.425 63.100 -0.560 0.000 0.807 232 P CB 0.719 32.020 31.700 -0.665 0.000 1.094 233 V N 1.379 121.132 119.914 -0.268 0.000 2.555 233 V HA 0.100 4.220 4.120 0.001 0.000 0.286 233 V C 0.388 176.366 176.094 -0.194 0.000 1.044 233 V CA 0.237 62.467 62.300 -0.116 0.000 1.026 233 V CB -0.752 31.044 31.823 -0.044 0.000 0.981 233 V HN 0.323 nan 8.190 nan 0.000 0.480 234 F N 2.391 122.320 119.950 -0.034 0.000 2.399 234 F HA 0.615 5.143 4.527 0.001 0.000 0.334 234 F C 0.730 176.551 175.800 0.035 0.000 1.097 234 F CA -0.095 57.897 58.000 -0.015 0.000 1.076 234 F CB 1.841 40.781 39.000 -0.100 0.000 1.162 234 F HN 0.394 nan 8.300 nan 0.000 0.495 235 T N 0.924 115.619 114.554 0.236 0.000 2.896 235 T HA 0.566 4.917 4.350 0.001 0.000 0.297 235 T C 0.099 174.922 174.700 0.206 0.000 1.108 235 T CA -0.754 61.462 62.100 0.194 0.000 1.004 235 T CB 1.751 70.727 68.868 0.180 0.000 1.159 235 T HN 0.826 nan 8.240 nan 0.000 0.499 236 G N 1.285 110.177 108.800 0.152 0.000 2.667 236 G HA2 0.395 4.355 3.960 0.001 0.000 0.250 236 G HA3 0.395 4.355 3.960 0.001 0.000 0.250 236 G C 0.028 175.040 174.900 0.186 0.000 1.212 236 G CA -0.597 44.585 45.100 0.137 0.000 0.874 236 G HN 0.846 nan 8.290 nan 0.000 0.561 237 K N -1.086 119.411 120.400 0.162 0.000 2.188 237 K HA 0.442 4.763 4.320 0.001 0.000 0.246 237 K C -0.426 176.291 176.600 0.194 0.000 1.026 237 K CA -0.104 56.306 56.287 0.204 0.000 0.871 237 K CB 0.807 33.393 32.500 0.143 0.000 1.042 237 K HN 0.288 nan 8.250 nan 0.000 0.509 238 I N 0.666 121.374 120.570 0.228 0.000 2.686 238 I HA 0.243 4.414 4.170 0.001 0.000 0.295 238 I C -2.360 173.836 176.117 0.132 0.000 1.114 238 I CA -2.843 58.539 61.300 0.137 0.000 1.038 238 I CB 2.199 40.228 38.000 0.049 0.000 1.238 238 I HN 0.541 nan 8.210 nan 0.000 0.420 239 P HA 0.084 nan 4.420 nan 0.000 0.265 239 P C 0.800 178.163 177.300 0.105 0.000 1.187 239 P CA -0.213 62.944 63.100 0.093 0.000 0.766 239 P CB 0.437 32.164 31.700 0.046 0.000 0.820 240 M N 2.329 122.026 119.600 0.160 0.000 2.089 240 M HA -0.185 4.296 4.480 0.001 0.000 0.257 240 M C 1.403 177.760 176.300 0.095 0.000 1.071 240 M CA 1.886 57.299 55.300 0.187 0.000 1.096 240 M CB -1.365 31.463 32.600 0.381 0.000 1.330 240 M HN 0.490 nan 8.290 nan 0.000 0.403 241 N N -0.516 118.217 118.700 0.055 0.000 2.434 241 N HA -0.073 4.667 4.740 0.001 0.000 0.196 241 N C 0.874 176.357 175.510 -0.044 0.000 1.183 241 N CA 0.529 53.569 53.050 -0.017 0.000 0.849 241 N CB 0.038 38.500 38.487 -0.041 0.000 0.992 241 N HN 0.358 nan 8.380 nan 0.000 0.460 242 M N -0.626 118.958 119.600 -0.026 0.000 2.279 242 M HA 0.137 4.618 4.480 0.001 0.000 0.299 242 M C 1.571 177.827 176.300 -0.074 0.000 0.970 242 M CA 0.061 55.327 55.300 -0.057 0.000 1.065 242 M CB 0.198 32.766 32.600 -0.054 0.000 1.669 242 M HN -0.101 nan 8.290 nan 0.000 0.582 243 V N 0.689 120.588 119.914 -0.025 0.000 2.278 243 V HA -0.289 3.831 4.120 0.001 0.000 0.251 243 V C 2.383 178.450 176.094 -0.044 0.000 1.062 243 V CA 2.415 64.714 62.300 -0.001 0.000 1.038 243 V CB -1.010 30.864 31.823 0.086 0.000 0.646 243 V HN 0.430 nan 8.190 nan 0.000 0.447 244 S N -0.030 115.642 115.700 -0.048 0.000 2.383 244 S HA -0.218 4.252 4.470 0.001 0.000 0.227 244 S C 1.927 176.477 174.600 -0.084 0.000 1.026 244 S CA 1.655 59.821 58.200 -0.057 0.000 0.981 244 S CB -0.316 62.839 63.200 -0.075 0.000 0.818 244 S HN 0.936 nan 8.310 nan 0.000 0.472 245 E N 1.462 121.599 120.200 -0.104 0.000 2.216 245 E HA -0.099 4.252 4.350 0.001 0.000 0.192 245 E C 1.837 178.356 176.600 -0.135 0.000 0.988 245 E CA 0.981 57.316 56.400 -0.109 0.000 0.834 245 E CB -0.133 29.503 29.700 -0.106 0.000 0.772 245 E HN 0.186 nan 8.360 nan 0.000 0.479 246 K N 1.321 121.607 120.400 -0.189 0.000 2.025 246 K HA -0.100 4.221 4.320 0.001 0.000 0.207 246 K C 1.757 178.207 176.600 -0.251 0.000 1.049 246 K CA 1.776 57.882 56.287 -0.302 0.000 0.933 246 K CB -0.272 31.892 32.500 -0.561 0.000 0.714 246 K HN 0.078 nan 8.250 nan 0.000 0.438 247 N N 0.271 118.870 118.700 -0.169 0.000 2.104 247 N HA -0.098 4.643 4.740 0.001 0.000 0.190 247 N C 1.583 177.058 175.510 -0.059 0.000 1.024 247 N CA 1.469 54.477 53.050 -0.070 0.000 0.853 247 N CB -0.502 37.981 38.487 -0.007 0.000 1.008 247 N HN 0.149 nan 8.380 nan 0.000 0.424 248 S N 0.964 116.626 115.700 -0.062 0.000 2.465 248 S HA -0.102 4.369 4.470 0.001 0.000 0.241 248 S C 1.496 176.064 174.600 -0.054 0.000 1.000 248 S CA 0.677 58.850 58.200 -0.045 0.000 0.964 248 S CB -0.159 63.014 63.200 -0.046 0.000 0.763 248 S HN 0.450 nan 8.310 nan 0.000 0.512 249 Q N 0.123 119.878 119.800 -0.075 0.000 2.482 249 Q HA 0.236 4.576 4.340 0.001 0.000 0.209 249 Q C 0.399 176.365 176.000 -0.058 0.000 0.961 249 Q CA 0.194 55.955 55.803 -0.070 0.000 0.945 249 Q CB 0.079 28.763 28.738 -0.090 0.000 1.012 249 Q HN 0.512 nan 8.270 nan 0.000 0.515 250 A N -0.159 122.631 122.820 -0.051 0.000 2.380 250 A HA 0.403 4.724 4.320 0.001 0.000 0.315 250 A C 0.531 178.091 177.584 -0.041 0.000 1.101 250 A CA -0.620 51.391 52.037 -0.043 0.000 0.771 250 A CB 0.853 19.830 19.000 -0.038 0.000 1.287 250 A HN 0.163 nan 8.150 nan 0.000 0.436 251 I N 0.496 121.040 120.570 -0.043 0.000 2.286 251 I HA -0.071 4.100 4.170 0.001 0.000 0.248 251 I C 1.262 177.348 176.117 -0.053 0.000 1.115 251 I CA 1.845 63.117 61.300 -0.047 0.000 1.392 251 I CB 0.032 38.004 38.000 -0.047 0.000 1.065 251 I HN 0.681 nan 8.210 nan 0.000 0.418 252 A N 0.196 122.984 122.820 -0.054 0.000 2.449 252 A HA 0.820 5.140 4.320 0.001 0.000 0.302 252 A C -0.931 176.619 177.584 -0.056 0.000 1.048 252 A CA -0.405 51.594 52.037 -0.063 0.000 0.708 252 A CB 1.206 20.157 19.000 -0.081 0.000 1.274 252 A HN 0.104 nan 8.150 nan 0.000 0.410 253 A N 1.363 124.150 122.820 -0.055 0.000 2.342 253 A HA 0.718 5.039 4.320 0.001 0.000 0.323 253 A C -1.003 176.526 177.584 -0.092 0.000 1.125 253 A CA -0.443 51.571 52.037 -0.039 0.000 0.785 253 A CB 0.942 19.936 19.000 -0.009 0.000 1.221 253 A HN 1.456 nan 8.150 nan 0.000 0.463 254 L N 2.936 124.095 121.223 -0.106 0.000 2.322 254 L HA 0.613 4.953 4.340 0.001 0.000 0.279 254 L C -0.857 175.856 176.870 -0.262 0.000 1.036 254 L CA -0.443 54.242 54.840 -0.258 0.000 0.807 254 L CB 1.199 43.012 42.059 -0.411 0.000 1.226 254 L HN 0.547 nan 8.230 nan 0.000 0.433 255 I N 5.755 126.087 120.570 -0.398 0.000 2.355 255 I HA 0.296 4.467 4.170 0.001 0.000 0.288 255 I C -0.255 175.527 176.117 -0.559 0.000 0.999 255 I CA -0.464 60.565 61.300 -0.453 0.000 1.163 255 I CB 1.299 38.949 38.000 -0.583 0.000 1.316 255 I HN 0.459 nan 8.210 nan 0.000 0.454 256 I N 4.651 124.911 120.570 -0.516 0.000 2.577 256 I HA 0.449 4.620 4.170 0.001 0.000 0.300 256 I C 1.181 177.196 176.117 -0.170 0.000 0.990 256 I CA -0.093 60.954 61.300 -0.421 0.000 1.283 256 I CB 1.259 39.009 38.000 -0.417 0.000 1.411 256 I HN 0.586 nan 8.210 nan 0.000 0.515 257 G N 1.772 110.576 108.800 0.008 0.000 2.527 257 G HA2 0.417 4.378 3.960 0.001 0.000 0.248 257 G HA3 0.417 4.378 3.960 0.001 0.000 0.248 257 G C -1.050 173.958 174.900 0.181 0.000 1.231 257 G CA 0.080 45.303 45.100 0.204 0.000 0.838 257 G HN 0.610 nan 8.290 nan 0.000 0.570 258 D N -0.281 120.265 120.400 0.244 0.000 2.861 258 D HA 0.074 4.715 4.640 0.001 0.000 0.216 258 D C 0.956 177.269 176.300 0.021 0.000 1.323 258 D CA -0.725 53.331 54.000 0.093 0.000 0.917 258 D CB 1.580 42.418 40.800 0.064 0.000 1.582 258 D HN 0.321 nan 8.370 nan 0.000 0.576 259 K N 3.001 123.379 120.400 -0.036 0.000 2.293 259 K HA -0.157 4.163 4.320 0.001 0.000 0.204 259 K C 0.153 176.694 176.600 -0.099 0.000 1.045 259 K CA 1.296 57.556 56.287 -0.046 0.000 0.933 259 K CB -0.072 32.400 32.500 -0.047 0.000 0.736 259 K HN 0.464 nan 8.250 nan 0.000 0.463 260 N N -1.201 117.346 118.700 -0.255 0.000 2.336 260 N HA 0.036 4.777 4.740 0.001 0.000 0.189 260 N C 0.532 175.783 175.510 -0.432 0.000 1.113 260 N CA 0.053 52.864 53.050 -0.398 0.000 0.858 260 N CB 0.298 38.422 38.487 -0.604 0.000 0.970 260 N HN 0.281 nan 8.380 nan 0.000 0.471 261 Y N -0.399 119.863 120.300 -0.063 0.000 2.784 261 Y HA 0.193 4.743 4.550 0.001 0.000 0.267 261 Y C 0.143 176.011 175.900 -0.054 0.000 1.117 261 Y CA -1.059 57.038 58.100 -0.006 0.000 1.231 261 Y CB 0.198 38.754 38.460 0.160 0.000 1.441 261 Y HN -0.133 nan 8.280 nan 0.000 0.469 262 N N 3.063 121.801 118.700 0.065 0.000 1.916 262 N HA -0.165 4.575 4.740 0.001 0.000 0.307 262 N C -0.385 175.057 175.510 -0.113 0.000 1.322 262 N CA 1.542 54.530 53.050 -0.103 0.000 0.808 262 N CB -0.285 38.212 38.487 0.016 0.000 1.056 262 N HN 0.406 nan 8.380 nan 0.000 0.499 263 D N -0.431 119.824 120.400 -0.241 0.000 3.039 263 D HA -0.220 4.421 4.640 0.001 0.000 0.222 263 D C 0.664 176.906 176.300 -0.097 0.000 1.179 263 D CA 1.205 55.114 54.000 -0.152 0.000 0.880 263 D CB -0.880 39.872 40.800 -0.080 0.000 1.115 263 D HN 0.679 nan 8.370 nan 0.000 0.416 264 N N -1.403 117.271 118.700 -0.043 0.000 3.013 264 N HA 0.081 4.822 4.740 0.001 0.000 0.250 264 N C -0.517 174.997 175.510 0.006 0.000 0.997 264 N CA 0.337 53.403 53.050 0.027 0.000 1.052 264 N CB 0.323 38.942 38.487 0.221 0.000 1.663 264 N HN -0.026 nan 8.380 nan 0.000 0.641 265 F N 1.803 121.736 119.950 -0.028 0.000 2.404 265 F HA 0.488 5.016 4.527 0.001 0.000 0.339 265 F C 0.428 176.171 175.800 -0.095 0.000 1.105 265 F CA -0.828 57.173 58.000 0.001 0.000 1.087 265 F CB 0.945 39.989 39.000 0.073 0.000 1.143 265 F HN -0.059 nan 8.300 nan 0.000 0.491 266 I N 2.333 122.974 120.570 0.118 0.000 2.385 266 I HA 0.264 4.435 4.170 0.001 0.000 0.294 266 I C 0.474 176.613 176.117 0.037 0.000 0.988 266 I CA -0.294 61.027 61.300 0.034 0.000 1.265 266 I CB 1.404 39.396 38.000 -0.013 0.000 1.388 266 I HN 0.662 nan 8.210 nan 0.000 0.480 267 T N 3.366 117.885 114.554 -0.059 0.000 2.949 267 T HA 0.353 4.704 4.350 0.001 0.000 0.287 267 T C 1.114 175.731 174.700 -0.137 0.000 1.034 267 T CA -0.744 61.266 62.100 -0.151 0.000 1.018 267 T CB 1.578 70.240 68.868 -0.344 0.000 1.135 267 T HN 0.289 nan 8.240 nan 0.000 0.532 268 L N 0.237 121.413 121.223 -0.077 0.000 2.079 268 L HA -0.021 4.319 4.340 0.001 0.000 0.210 268 L C 2.714 179.550 176.870 -0.058 0.000 1.081 268 L CA 1.792 56.610 54.840 -0.037 0.000 0.752 268 L CB -1.160 40.874 42.059 -0.041 0.000 0.896 268 L HN 0.810 nan 8.230 nan 0.000 0.433 269 R N -0.640 119.789 120.500 -0.119 0.000 2.096 269 R HA -0.132 4.209 4.340 0.001 0.000 0.235 269 R C 2.161 178.350 176.300 -0.184 0.000 1.127 269 R CA 1.459 57.480 56.100 -0.133 0.000 0.968 269 R CB -0.736 29.464 30.300 -0.167 0.000 0.861 269 R HN 0.211 nan 8.270 nan 0.000 0.440 270 V N -0.682 119.047 119.914 -0.308 0.000 2.255 270 V HA -0.283 3.837 4.120 0.001 0.000 0.247 270 V C 1.869 177.745 176.094 -0.363 0.000 1.051 270 V CA 2.175 64.218 62.300 -0.429 0.000 1.018 270 V CB -0.643 30.806 31.823 -0.624 0.000 0.641 270 V HN 0.453 nan 8.190 nan 0.000 0.445 271 W N 0.170 121.384 121.300 -0.142 0.000 2.381 271 W HA -0.099 4.561 4.660 0.001 0.000 0.301 271 W C 2.546 179.004 176.519 -0.101 0.000 1.205 271 W CA 0.955 58.206 57.345 -0.157 0.000 1.285 271 W CB -0.313 29.001 29.460 -0.243 0.000 1.133 271 W HN 0.225 nan 8.180 nan 0.000 0.521 272 E N -0.341 119.928 120.200 0.115 0.000 2.118 272 E HA -0.179 4.172 4.350 0.001 0.000 0.195 272 E C 1.940 178.565 176.600 0.041 0.000 0.992 272 E CA 1.795 58.232 56.400 0.062 0.000 0.804 272 E CB -0.387 29.330 29.700 0.029 0.000 0.741 272 E HN 0.214 nan 8.360 nan 0.000 0.458 273 T N 0.937 115.494 114.554 0.005 0.000 2.809 273 T HA -0.076 4.274 4.350 0.001 0.000 0.260 273 T C 1.819 176.537 174.700 0.029 0.000 1.039 273 T CA 0.806 62.902 62.100 -0.006 0.000 1.141 273 T CB -0.117 68.712 68.868 -0.065 0.000 0.869 273 T HN 0.126 nan 8.240 nan 0.000 0.437 274 M N 1.045 120.659 119.600 0.023 0.000 2.267 274 M HA -0.031 4.449 4.480 0.001 0.000 0.263 274 M C 2.031 178.436 176.300 0.176 0.000 1.063 274 M CA 1.288 56.635 55.300 0.079 0.000 1.090 274 M CB -0.127 32.496 32.600 0.038 0.000 1.392 274 M HN 0.268 nan 8.290 nan 0.000 0.422 275 A N -0.455 122.450 122.820 0.142 0.000 2.132 275 A HA 0.093 4.413 4.320 0.001 0.000 0.213 275 A C 1.337 178.933 177.584 0.020 0.000 1.154 275 A CA 0.584 52.675 52.037 0.090 0.000 0.753 275 A CB -0.513 18.600 19.000 0.189 0.000 0.826 275 A HN 0.612 nan 8.150 nan 0.000 0.469 276 S N -0.549 115.194 115.700 0.073 0.000 2.640 276 S HA 0.211 4.682 4.470 0.001 0.000 0.262 276 S C 0.441 175.125 174.600 0.139 0.000 1.232 276 S CA 0.393 58.623 58.200 0.050 0.000 0.988 276 S CB 0.605 63.816 63.200 0.019 0.000 1.034 276 S HN 0.203 nan 8.310 nan 0.000 0.569 277 D N -0.148 120.297 120.400 0.075 0.000 2.328 277 D HA 0.332 4.973 4.640 0.001 0.000 0.226 277 D C 0.346 176.664 176.300 0.029 0.000 1.066 277 D CA 0.150 54.198 54.000 0.080 0.000 0.861 277 D CB -0.209 40.610 40.800 0.032 0.000 0.912 277 D HN 0.762 nan 8.370 nan 0.000 0.521 278 A N 0.052 122.887 122.820 0.025 0.000 2.309 278 A HA 0.498 4.819 4.320 0.001 0.000 0.298 278 A C -0.046 177.540 177.584 0.003 0.000 1.165 278 A CA -0.597 51.438 52.037 -0.003 0.000 0.821 278 A CB 1.041 20.035 19.000 -0.011 0.000 1.102 278 A HN 0.035 nan 8.150 nan 0.000 0.500 279 V N 3.910 123.809 119.914 -0.026 0.000 2.572 279 V HA 0.056 4.177 4.120 0.001 0.000 0.291 279 V C 0.734 176.824 176.094 -0.007 0.000 1.039 279 V CA 0.197 62.487 62.300 -0.017 0.000 1.055 279 V CB 0.828 32.596 31.823 -0.091 0.000 0.969 279 V HN 0.935 nan 8.190 nan 0.000 0.482 280 M N 7.186 126.824 119.600 0.064 0.000 2.193 280 M HA 0.364 4.845 4.480 0.001 0.000 0.342 280 M C -1.116 175.170 176.300 -0.023 0.000 1.413 280 M CA -0.005 55.294 55.300 -0.001 0.000 1.191 280 M CB -0.018 32.563 32.600 -0.032 0.000 1.633 280 M HN 0.505 nan 8.290 nan 0.000 0.458 281 L N 7.316 128.455 121.223 -0.140 0.000 2.272 281 L HA 0.526 4.867 4.340 0.001 0.000 0.289 281 L C -0.672 176.007 176.870 -0.318 0.000 1.032 281 L CA -0.566 54.147 54.840 -0.211 0.000 0.810 281 L CB 1.246 43.184 42.059 -0.201 0.000 1.205 281 L HN 0.726 nan 8.230 nan 0.000 0.422 282 I N 2.146 122.474 120.570 -0.404 0.000 2.404 282 I HA 0.190 4.360 4.170 0.001 0.000 0.293 282 I C -0.011 175.966 176.117 -0.234 0.000 0.992 282 I CA -0.714 60.339 61.300 -0.412 0.000 1.149 282 I CB 1.869 39.523 38.000 -0.576 0.000 1.315 282 I HN 0.498 nan 8.210 nan 0.000 0.446 283 D N 5.266 125.532 120.400 -0.224 0.000 2.389 283 D HA -0.072 4.568 4.640 0.001 0.000 0.263 283 D C 1.103 177.523 176.300 0.199 0.000 1.255 283 D CA 0.457 54.407 54.000 -0.084 0.000 0.914 283 D CB 0.961 41.675 40.800 -0.144 0.000 1.116 283 D HN 0.595 nan 8.370 nan 0.000 0.502 284 E N 3.168 123.533 120.200 0.276 0.000 2.136 284 E HA -0.285 4.066 4.350 0.001 0.000 0.202 284 E C 1.314 178.061 176.600 0.245 0.000 1.019 284 E CA 1.816 58.406 56.400 0.318 0.000 0.819 284 E CB 0.124 29.966 29.700 0.237 0.000 0.739 284 E HN 0.657 nan 8.360 nan 0.000 0.458 285 E N -1.125 119.201 120.200 0.210 0.000 2.209 285 E HA -0.195 4.156 4.350 0.001 0.000 0.196 285 E C 1.729 178.442 176.600 0.190 0.000 0.993 285 E CA 0.864 57.365 56.400 0.169 0.000 0.819 285 E CB -0.237 29.557 29.700 0.156 0.000 0.745 285 E HN 0.352 nan 8.360 nan 0.000 0.477 286 F N 1.270 121.274 119.950 0.090 0.000 2.234 286 F HA -0.117 4.410 4.527 0.001 0.000 0.299 286 F C 0.681 176.540 175.800 0.098 0.000 1.087 286 F CA 1.171 59.219 58.000 0.081 0.000 1.340 286 F CB 0.507 39.528 39.000 0.034 0.000 1.031 286 F HN -0.195 nan 8.300 nan 0.000 0.500 287 D N -0.644 119.853 120.400 0.161 0.000 2.586 287 D HA 0.099 4.740 4.640 0.001 0.000 0.254 287 D C 0.997 177.382 176.300 0.143 0.000 1.248 287 D CA 0.587 54.641 54.000 0.090 0.000 0.843 287 D CB 0.109 41.050 40.800 0.236 0.000 1.332 287 D HN 0.169 nan 8.370 nan 0.000 0.523 288 T N -0.384 114.203 114.554 0.055 0.000 2.737 288 T HA -0.202 4.149 4.350 0.001 0.000 0.269 288 T C 1.419 176.070 174.700 -0.082 0.000 1.040 288 T CA 0.867 62.974 62.100 0.011 0.000 1.142 288 T CB -0.024 68.833 68.868 -0.020 0.000 0.861 288 T HN 0.119 nan 8.240 nan 0.000 0.456 289 K N 0.481 120.840 120.400 -0.067 0.000 2.459 289 K HA 0.066 4.386 4.320 0.001 0.000 0.193 289 K C 0.127 176.678 176.600 -0.082 0.000 1.030 289 K CA 0.277 56.489 56.287 -0.126 0.000 1.026 289 K CB -0.444 32.011 32.500 -0.075 0.000 0.809 289 K HN 0.747 nan 8.250 nan 0.000 0.504 290 H N 0.000 118.963 119.070 -0.178 0.000 2.826 290 H HA -0.135 4.421 4.556 0.001 0.000 0.306 290 H C 0.937 176.264 175.328 -0.003 0.000 1.235 290 H CA 0.025 55.980 56.048 -0.154 0.000 1.150 290 H CB -1.038 28.536 29.762 -0.314 0.000 1.409 290 H HN 0.207 nan 8.280 nan 0.000 0.420 291 R N 0.293 120.856 120.500 0.105 0.000 2.120 291 R HA -0.070 4.271 4.340 0.001 0.000 0.234 291 R C 2.281 178.607 176.300 0.043 0.000 1.123 291 R CA 1.707 57.835 56.100 0.047 0.000 0.975 291 R CB 0.040 30.340 30.300 -0.000 0.000 0.866 291 R HN 0.457 nan 8.270 nan 0.000 0.446 292 I N 0.679 121.284 120.570 0.058 0.000 2.090 292 I HA -0.174 3.997 4.170 0.001 0.000 0.236 292 I C 0.782 176.859 176.117 -0.068 0.000 1.064 292 I CA 1.332 62.610 61.300 -0.036 0.000 1.324 292 I CB -0.017 37.941 38.000 -0.069 0.000 1.044 292 I HN 0.024 nan 8.210 nan 0.000 0.399 293 I N 0.105 120.659 120.570 -0.026 0.000 2.534 293 I HA 0.170 4.340 4.170 0.001 0.000 0.288 293 I C -0.452 175.697 176.117 0.053 0.000 1.077 293 I CA -0.585 60.633 61.300 -0.137 0.000 1.051 293 I CB 1.607 39.288 38.000 -0.532 0.000 1.234 293 I HN -0.067 nan 8.210 nan 0.000 0.425 294 N N 4.626 123.352 118.700 0.043 0.000 3.254 294 N HA 0.093 4.834 4.740 0.001 0.000 0.308 294 N C -1.227 174.376 175.510 0.156 0.000 1.281 294 N CA 0.367 53.486 53.050 0.115 0.000 1.212 294 N CB 0.022 38.550 38.487 0.069 0.000 1.478 294 N HN 0.534 nan 8.380 nan 0.000 0.548 295 D N -0.001 120.553 120.400 0.255 0.000 2.738 295 D HA 0.210 4.851 4.640 0.001 0.000 0.218 295 D C 0.438 176.998 176.300 0.434 0.000 1.345 295 D CA -0.439 53.761 54.000 0.333 0.000 0.943 295 D CB 1.418 42.489 40.800 0.451 0.000 1.514 295 D HN 0.211 nan 8.370 nan 0.000 0.585 296 A N 4.014 127.031 122.820 0.327 0.000 2.024 296 A HA -0.191 4.129 4.320 0.001 0.000 0.220 296 A C 1.894 179.648 177.584 0.283 0.000 1.164 296 A CA 1.228 53.456 52.037 0.318 0.000 0.643 296 A CB -0.192 18.942 19.000 0.224 0.000 0.806 296 A HN 0.647 nan 8.150 nan 0.000 0.451 297 R N -1.673 118.934 120.500 0.178 0.000 2.200 297 R HA -0.112 4.228 4.340 0.001 0.000 0.234 297 R C 1.046 177.265 176.300 -0.136 0.000 1.127 297 R CA 1.400 57.488 56.100 -0.020 0.000 0.989 297 R CB -0.409 29.793 30.300 -0.163 0.000 0.869 297 R HN 0.589 nan 8.270 nan 0.000 0.459 298 F N -1.023 118.912 119.950 -0.026 0.000 2.811 298 F HA 0.069 4.597 4.527 0.001 0.000 0.301 298 F C 0.108 175.643 175.800 -0.441 0.000 1.151 298 F CA 0.194 58.048 58.000 -0.244 0.000 1.412 298 F CB 0.077 38.861 39.000 -0.361 0.000 1.113 298 F HN -0.123 nan 8.300 nan 0.000 0.579 299 Y N -0.696 119.594 120.300 -0.016 0.000 2.446 299 Y HA 0.569 5.120 4.550 0.001 0.000 0.338 299 Y C 0.019 175.913 175.900 -0.010 0.000 1.055 299 Y CA -2.066 56.001 58.100 -0.054 0.000 1.101 299 Y CB 1.546 39.929 38.460 -0.130 0.000 1.221 299 Y HN -0.293 nan 8.280 nan 0.000 0.460 300 V N -0.907 119.090 119.914 0.139 0.000 2.925 300 V HA 0.554 4.674 4.120 0.001 0.000 0.311 300 V C -0.491 175.749 176.094 0.243 0.000 1.104 300 V CA -0.808 61.585 62.300 0.156 0.000 0.954 300 V CB 2.323 34.222 31.823 0.126 0.000 1.022 300 V HN 0.890 nan 8.190 nan 0.000 0.427 301 N N 1.979 120.825 118.700 0.244 0.000 2.407 301 N HA 0.131 4.871 4.740 0.001 0.000 0.182 301 N C 0.086 175.714 175.510 0.196 0.000 1.079 301 N CA 0.664 53.853 53.050 0.232 0.000 0.882 301 N CB 0.600 39.169 38.487 0.137 0.000 1.106 301 N HN 0.964 nan 8.380 nan 0.000 0.461 302 N N -0.541 118.238 118.700 0.132 0.000 3.316 302 N HA 0.162 4.903 4.740 0.001 0.000 0.300 302 N C 0.314 175.750 175.510 -0.123 0.000 1.567 302 N CA -0.593 52.380 53.050 -0.129 0.000 0.821 302 N CB 1.803 40.241 38.487 -0.081 0.000 1.748 302 N HN -0.268 nan 8.380 nan 0.000 0.603 303 R N -0.124 120.237 120.500 -0.233 0.000 2.075 303 R HA -0.029 4.311 4.340 0.001 0.000 0.232 303 R C 2.017 178.313 176.300 -0.008 0.000 1.126 303 R CA 1.877 57.909 56.100 -0.114 0.000 0.963 303 R CB -0.557 29.672 30.300 -0.119 0.000 0.858 303 R HN 0.665 nan 8.270 nan 0.000 0.435 304 A N 0.929 123.742 122.820 -0.011 0.000 1.877 304 A HA -0.190 4.131 4.320 0.001 0.000 0.216 304 A C 1.957 179.557 177.584 0.026 0.000 1.186 304 A CA 1.573 53.615 52.037 0.008 0.000 0.620 304 A CB -0.477 18.525 19.000 0.004 0.000 0.822 304 A HN 0.477 nan 8.150 nan 0.000 0.443 305 E N -0.642 119.585 120.200 0.045 0.000 2.072 305 E HA -0.132 4.218 4.350 0.001 0.000 0.191 305 E C 2.007 178.645 176.600 0.063 0.000 0.985 305 E CA 0.780 57.214 56.400 0.058 0.000 0.801 305 E CB -0.176 29.575 29.700 0.086 0.000 0.750 305 E HN 0.524 nan 8.360 nan 0.000 0.452 306 L N 1.247 122.535 121.223 0.109 0.000 2.017 306 L HA -0.195 4.146 4.340 0.001 0.000 0.208 306 L C 2.210 179.104 176.870 0.041 0.000 1.073 306 L CA 1.560 56.459 54.840 0.098 0.000 0.745 306 L CB -0.548 41.646 42.059 0.226 0.000 0.894 306 L HN 0.214 nan 8.230 nan 0.000 0.432 307 I N 0.200 120.793 120.570 0.039 0.000 2.208 307 I HA -0.345 3.826 4.170 0.001 0.000 0.245 307 I C 2.084 178.202 176.117 0.003 0.000 1.097 307 I CA 1.705 63.014 61.300 0.016 0.000 1.363 307 I CB -0.354 37.655 38.000 0.015 0.000 1.051 307 I HN 0.281 nan 8.210 nan 0.000 0.413 308 D N 0.193 120.596 120.400 0.004 0.000 2.117 308 D HA -0.195 4.446 4.640 0.001 0.000 0.197 308 D C 2.241 178.531 176.300 -0.017 0.000 0.987 308 D CA 0.995 54.991 54.000 -0.006 0.000 0.829 308 D CB -0.094 40.705 40.800 -0.002 0.000 0.961 308 D HN 0.030 nan 8.370 nan 0.000 0.460 309 R N 0.271 120.760 120.500 -0.019 0.000 2.092 309 R HA -0.023 4.318 4.340 0.001 0.000 0.231 309 R C 1.856 178.124 176.300 -0.053 0.000 1.119 309 R CA 0.810 56.883 56.100 -0.044 0.000 0.970 309 R CB -0.617 29.651 30.300 -0.054 0.000 0.864 309 R HN 0.062 nan 8.270 nan 0.000 0.440 310 V N 1.317 121.207 119.914 -0.040 0.000 2.453 310 V HA -0.179 3.941 4.120 0.001 0.000 0.247 310 V C 1.725 177.803 176.094 -0.027 0.000 1.048 310 V CA 1.843 64.118 62.300 -0.042 0.000 1.049 310 V CB -0.556 31.246 31.823 -0.035 0.000 0.672 310 V HN 0.387 nan 8.190 nan 0.000 0.457 311 N N 0.157 118.847 118.700 -0.018 0.000 2.244 311 N HA -0.141 4.600 4.740 0.001 0.000 0.183 311 N C 1.803 177.315 175.510 0.004 0.000 1.016 311 N CA 1.140 54.187 53.050 -0.005 0.000 0.866 311 N CB -0.101 38.380 38.487 -0.009 0.000 0.980 311 N HN 0.611 nan 8.380 nan 0.000 0.430 312 E N 0.594 120.785 120.200 -0.014 0.000 2.150 312 E HA -0.064 4.287 4.350 0.001 0.000 0.193 312 E C 1.933 178.540 176.600 0.012 0.000 0.985 312 E CA 0.529 56.925 56.400 -0.008 0.000 0.814 312 E CB 0.012 29.693 29.700 -0.033 0.000 0.752 312 E HN 0.312 nan 8.360 nan 0.000 0.466 313 L N 1.183 122.394 121.223 -0.020 0.000 2.131 313 L HA -0.134 4.207 4.340 0.001 0.000 0.206 313 L C 2.424 179.284 176.870 -0.015 0.000 1.087 313 L CA 1.027 55.846 54.840 -0.035 0.000 0.767 313 L CB -0.311 41.706 42.059 -0.070 0.000 0.917 313 L HN 0.101 nan 8.230 nan 0.000 0.441 314 K N -1.100 119.300 120.400 0.001 0.000 2.365 314 K HA -0.190 4.130 4.320 0.001 0.000 0.199 314 K C 1.901 178.516 176.600 0.025 0.000 1.045 314 K CA 1.126 57.414 56.287 0.002 0.000 0.962 314 K CB -0.256 32.245 32.500 0.002 0.000 0.759 314 K HN 0.413 nan 8.250 nan 0.000 0.469 315 H N 0.900 119.949 119.070 -0.036 0.000 2.476 315 H HA 0.119 4.676 4.556 0.001 0.000 0.292 315 H C -0.077 175.232 175.328 -0.031 0.000 1.019 315 H CA 0.452 56.482 56.048 -0.030 0.000 1.330 315 H CB 0.561 30.307 29.762 -0.027 0.000 1.451 315 H HN 0.126 nan 8.280 nan 0.000 0.535 316 S N 1.309 117.034 115.700 0.043 0.000 2.464 316 S HA 0.088 4.559 4.470 0.001 0.000 0.313 316 S C 0.410 174.975 174.600 -0.058 0.000 1.078 316 S CA -0.555 57.640 58.200 -0.008 0.000 1.096 316 S CB 0.509 63.772 63.200 0.105 0.000 1.032 316 S HN 0.383 nan 8.310 nan 0.000 0.498 317 D N 3.578 123.918 120.400 -0.101 0.000 2.144 317 D HA -0.105 4.535 4.640 0.001 0.000 0.199 317 D C 1.722 177.988 176.300 -0.056 0.000 0.984 317 D CA 1.159 55.114 54.000 -0.076 0.000 0.834 317 D CB 0.164 40.915 40.800 -0.082 0.000 0.955 317 D HN 0.448 nan 8.370 nan 0.000 0.465 318 V N 0.397 120.282 119.914 -0.049 0.000 2.343 318 V HA -0.192 3.929 4.120 0.001 0.000 0.247 318 V C 2.429 178.503 176.094 -0.034 0.000 1.051 318 V CA 1.400 63.680 62.300 -0.034 0.000 1.036 318 V CB -0.483 31.326 31.823 -0.022 0.000 0.654 318 V HN 0.286 nan 8.190 nan 0.000 0.451 319 L N 0.090 121.293 121.223 -0.032 0.000 2.093 319 L HA -0.110 4.230 4.340 0.001 0.000 0.208 319 L C 2.500 179.326 176.870 -0.073 0.000 1.085 319 L CA 1.929 56.741 54.840 -0.046 0.000 0.755 319 L CB -0.649 41.387 42.059 -0.039 0.000 0.904 319 L HN 0.163 nan 8.230 nan 0.000 0.435 320 R N -0.356 120.102 120.500 -0.070 0.000 2.062 320 R HA -0.149 4.192 4.340 0.001 0.000 0.231 320 R C 2.313 178.565 176.300 -0.079 0.000 1.136 320 R CA 1.717 57.767 56.100 -0.084 0.000 0.948 320 R CB -0.132 30.126 30.300 -0.071 0.000 0.845 320 R HN 0.338 nan 8.270 nan 0.000 0.430 321 K N 0.179 120.541 120.400 -0.062 0.000 2.147 321 K HA -0.183 4.137 4.320 0.001 0.000 0.205 321 K C 2.065 178.635 176.600 -0.051 0.000 1.049 321 K CA 1.346 57.599 56.287 -0.057 0.000 0.936 321 K CB -0.088 32.388 32.500 -0.040 0.000 0.722 321 K HN 0.317 nan 8.250 nan 0.000 0.446 322 E N 1.041 121.218 120.200 -0.039 0.000 2.047 322 E HA -0.161 4.189 4.350 0.001 0.000 0.191 322 E C 2.020 178.621 176.600 0.002 0.000 0.987 322 E CA 1.037 57.427 56.400 -0.017 0.000 0.799 322 E CB 0.052 29.744 29.700 -0.013 0.000 0.752 322 E HN 0.270 nan 8.360 nan 0.000 0.449 323 M N 0.209 119.790 119.600 -0.032 0.000 2.159 323 M HA -0.183 4.298 4.480 0.001 0.000 0.263 323 M C 2.385 178.749 176.300 0.108 0.000 1.063 323 M CA 0.820 56.129 55.300 0.014 0.000 1.110 323 M CB -0.144 32.278 32.600 -0.296 0.000 1.374 323 M HN 0.155 nan 8.290 nan 0.000 0.411 324 L N 0.213 121.402 121.223 -0.057 0.000 2.056 324 L HA -0.157 4.183 4.340 0.001 0.000 0.207 324 L C 2.770 179.442 176.870 -0.330 0.000 1.078 324 L CA 2.166 56.872 54.840 -0.224 0.000 0.749 324 L CB -0.729 41.186 42.059 -0.240 0.000 0.901 324 L HN 0.375 nan 8.230 nan 0.000 0.433 325 S N -1.435 114.182 115.700 -0.138 0.000 2.423 325 S HA -0.117 4.353 4.470 0.001 0.000 0.231 325 S C 2.048 176.654 174.600 0.011 0.000 1.014 325 S CA 1.132 59.298 58.200 -0.056 0.000 0.965 325 S CB -0.722 62.475 63.200 -0.004 0.000 0.785 325 S HN 0.452 nan 8.310 nan 0.000 0.495 326 I N 2.460 123.060 120.570 0.050 0.000 2.286 326 I HA -0.194 3.977 4.170 0.001 0.000 0.245 326 I C 3.007 179.128 176.117 0.006 0.000 1.104 326 I CA 1.552 62.895 61.300 0.072 0.000 1.397 326 I CB -0.431 37.674 38.000 0.175 0.000 1.072 326 I HN 0.540 nan 8.210 nan 0.000 0.417 327 Q N 0.168 119.964 119.800 -0.007 0.000 2.230 327 Q HA -0.218 4.123 4.340 0.001 0.000 0.202 327 Q C 1.841 177.924 176.000 0.138 0.000 0.963 327 Q CA 1.430 57.194 55.803 -0.064 0.000 0.866 327 Q CB -0.298 28.412 28.738 -0.046 0.000 0.931 327 Q HN 0.487 nan 8.270 nan 0.000 0.452 328 H N 0.612 119.695 119.070 0.021 0.000 2.470 328 H HA -0.005 4.552 4.556 0.001 0.000 0.289 328 H C 1.213 176.553 175.328 0.019 0.000 1.033 328 H CA 1.300 57.367 56.048 0.032 0.000 1.331 328 H CB -0.177 29.609 29.762 0.040 0.000 1.414 328 H HN 0.522 nan 8.280 nan 0.000 0.545 329 D N 0.076 120.558 120.400 0.136 0.000 2.117 329 D HA -0.099 4.541 4.640 0.001 0.000 0.198 329 D C 1.995 178.321 176.300 0.043 0.000 0.982 329 D CA 0.545 54.589 54.000 0.072 0.000 0.828 329 D CB 0.044 40.876 40.800 0.052 0.000 0.967 329 D HN 0.065 nan 8.370 nan 0.000 0.464 330 I N 0.817 121.404 120.570 0.029 0.000 2.252 330 I HA -0.162 4.009 4.170 0.001 0.000 0.245 330 I C 2.518 178.662 176.117 0.045 0.000 1.102 330 I CA 0.693 62.002 61.300 0.015 0.000 1.385 330 I CB -1.156 36.821 38.000 -0.039 0.000 1.064 330 I HN 0.262 nan 8.210 nan 0.000 0.414 331 L N 0.844 122.108 121.223 0.068 0.000 1.989 331 L HA -0.283 4.058 4.340 0.001 0.000 0.211 331 L C 2.196 179.024 176.870 -0.069 0.000 1.071 331 L CA 1.906 56.780 54.840 0.057 0.000 0.749 331 L CB -0.399 41.697 42.059 0.061 0.000 0.890 331 L HN 0.337 nan 8.230 nan 0.000 0.431 332 N N -0.712 117.962 118.700 -0.043 0.000 2.205 332 N HA -0.217 4.523 4.740 0.001 0.000 0.186 332 N C 1.626 177.103 175.510 -0.054 0.000 1.015 332 N CA 1.011 54.022 53.050 -0.065 0.000 0.862 332 N CB 0.056 38.534 38.487 -0.014 0.000 0.986 332 N HN 0.361 nan 8.380 nan 0.000 0.429 333 K N 0.047 120.434 120.400 -0.022 0.000 2.148 333 K HA -0.041 4.279 4.320 0.001 0.000 0.204 333 K C 1.872 178.458 176.600 -0.023 0.000 1.050 333 K CA 1.115 57.397 56.287 -0.010 0.000 0.942 333 K CB -0.046 32.460 32.500 0.010 0.000 0.724 333 K HN 0.166 nan 8.250 nan 0.000 0.446 334 T N 0.946 115.471 114.554 -0.049 0.000 2.777 334 T HA -0.073 4.278 4.350 0.001 0.000 0.266 334 T C 1.793 176.410 174.700 -0.138 0.000 1.040 334 T CA 0.993 63.040 62.100 -0.089 0.000 1.141 334 T CB -0.066 68.708 68.868 -0.156 0.000 0.868 334 T HN 0.224 nan 8.240 nan 0.000 0.444 335 R N 1.105 121.468 120.500 -0.228 0.000 2.120 335 R HA 0.040 4.381 4.340 0.001 0.000 0.234 335 R C 2.742 179.003 176.300 -0.064 0.000 1.123 335 R CA 1.150 57.122 56.100 -0.214 0.000 0.975 335 R CB -0.448 29.656 30.300 -0.327 0.000 0.866 335 R HN 0.343 nan 8.270 nan 0.000 0.446 336 A N 1.476 124.265 122.820 -0.053 0.000 2.076 336 A HA -0.163 4.157 4.320 0.001 0.000 0.220 336 A C 1.543 179.122 177.584 -0.007 0.000 1.160 336 A CA 1.262 53.285 52.037 -0.023 0.000 0.653 336 A CB -0.153 18.839 19.000 -0.013 0.000 0.801 336 A HN 0.215 nan 8.150 nan 0.000 0.455 337 K N -0.360 120.041 120.400 0.003 0.000 2.476 337 K HA 0.063 4.384 4.320 0.001 0.000 0.196 337 K C 1.527 178.121 176.600 -0.010 0.000 1.025 337 K CA 0.205 56.504 56.287 0.020 0.000 1.138 337 K CB 0.132 32.662 32.500 0.049 0.000 0.860 337 K HN 0.520 nan 8.250 nan 0.000 0.515 338 K N 1.766 122.116 120.400 -0.083 0.000 2.049 338 K HA -0.292 4.029 4.320 0.001 0.000 0.219 338 K C 2.019 178.583 176.600 -0.060 0.000 1.056 338 K CA 1.973 58.105 56.287 -0.258 0.000 0.946 338 K CB -0.214 32.197 32.500 -0.148 0.000 0.723 338 K HN 0.201 nan 8.250 nan 0.000 0.453 339 A N 0.968 123.782 122.820 -0.009 0.000 1.986 339 A HA -0.231 4.090 4.320 0.001 0.000 0.220 339 A C 1.849 179.459 177.584 0.043 0.000 1.171 339 A CA 1.999 54.048 52.037 0.020 0.000 0.640 339 A CB -0.506 18.501 19.000 0.012 0.000 0.811 339 A HN 0.580 nan 8.150 nan 0.000 0.451 340 E N -1.987 118.249 120.200 0.061 0.000 2.107 340 E HA -0.206 4.144 4.350 0.001 0.000 0.191 340 E C 1.759 178.439 176.600 0.132 0.000 0.982 340 E CA 1.056 57.505 56.400 0.081 0.000 0.809 340 E CB -0.234 29.517 29.700 0.087 0.000 0.756 340 E HN 0.866 nan 8.360 nan 0.000 0.459 341 W N 2.293 123.562 121.300 -0.051 0.000 2.354 341 W HA -0.213 4.448 4.660 0.001 0.000 0.315 341 W C 2.102 178.697 176.519 0.126 0.000 1.206 341 W CA 1.773 59.122 57.345 0.007 0.000 1.290 341 W CB -0.144 29.133 29.460 -0.305 0.000 1.152 341 W HN -0.002 nan 8.180 nan 0.000 0.489 342 Q N -0.455 119.397 119.800 0.087 0.000 2.124 342 Q HA -0.223 4.117 4.340 0.001 0.000 0.202 342 Q C 1.719 177.666 176.000 -0.089 0.000 0.977 342 Q CA 1.774 57.542 55.803 -0.057 0.000 0.850 342 Q CB -0.439 28.321 28.738 0.035 0.000 0.901 342 Q HN 0.262 nan 8.270 nan 0.000 0.429 343 D N 0.221 120.596 120.400 -0.041 0.000 2.178 343 D HA -0.080 4.561 4.640 0.001 0.000 0.202 343 D C 1.733 177.970 176.300 -0.106 0.000 0.974 343 D CA 1.125 55.089 54.000 -0.060 0.000 0.841 343 D CB -0.103 40.683 40.800 -0.024 0.000 0.953 343 D HN 0.246 nan 8.370 nan 0.000 0.478 344 A N 0.323 123.101 122.820 -0.071 0.000 1.933 344 A HA -0.158 4.163 4.320 0.001 0.000 0.218 344 A C 2.037 179.378 177.584 -0.405 0.000 1.175 344 A CA 0.830 52.827 52.037 -0.068 0.000 0.628 344 A CB -0.828 18.300 19.000 0.215 0.000 0.814 344 A HN 0.235 nan 8.150 nan 0.000 0.444 345 F N 0.607 120.063 119.950 -0.822 0.000 2.128 345 F HA -0.051 4.477 4.527 0.001 0.000 0.295 345 F C 2.106 177.501 175.800 -0.675 0.000 1.100 345 F CA 1.900 59.165 58.000 -1.225 0.000 1.260 345 F CB -0.168 38.080 39.000 -1.254 0.000 1.009 345 F HN 0.098 nan 8.300 nan 0.000 0.476 346 K N 0.048 120.207 120.400 -0.403 0.000 2.103 346 K HA -0.204 4.117 4.320 0.001 0.000 0.207 346 K C 2.186 178.545 176.600 -0.401 0.000 1.048 346 K CA 1.280 57.356 56.287 -0.352 0.000 0.930 346 K CB -0.231 32.166 32.500 -0.170 0.000 0.716 346 K HN 0.037 nan 8.250 nan 0.000 0.444 347 K N 0.783 120.981 120.400 -0.337 0.000 2.148 347 K HA -0.047 4.274 4.320 0.001 0.000 0.204 347 K C 1.866 178.276 176.600 -0.316 0.000 1.050 347 K CA 1.203 57.336 56.287 -0.256 0.000 0.942 347 K CB -0.022 32.379 32.500 -0.166 0.000 0.724 347 K HN 0.144 nan 8.250 nan 0.000 0.446 348 A N 1.151 123.669 122.820 -0.502 0.000 2.016 348 A HA -0.034 4.286 4.320 0.001 0.000 0.217 348 A C 1.717 178.964 177.584 -0.562 0.000 1.162 348 A CA 0.844 52.585 52.037 -0.493 0.000 0.662 348 A CB -0.348 18.249 19.000 -0.671 0.000 0.812 348 A HN 0.421 nan 8.150 nan 0.000 0.450 349 I N -4.788 115.287 120.570 -0.825 0.000 3.805 349 I HA 0.261 4.432 4.170 0.001 0.000 0.337 349 I C -1.004 174.714 176.117 -0.665 0.000 1.539 349 I CA -0.459 60.167 61.300 -1.123 0.000 1.176 349 I CB -0.151 37.099 38.000 -1.251 0.000 1.248 349 I HN -0.066 nan 8.210 nan 0.000 0.437 350 D N 2.048 122.247 120.400 -0.336 0.000 2.697 350 D HA -0.165 4.475 4.640 0.001 0.000 0.235 350 D C -0.182 176.025 176.300 -0.154 0.000 1.167 350 D CA 0.882 54.791 54.000 -0.153 0.000 0.656 350 D CB -0.767 40.032 40.800 -0.002 0.000 1.025 350 D HN 0.514 nan 8.370 nan 0.000 0.419 351 L N 0.000 121.105 121.223 -0.197 0.000 2.949 351 L HA 0.000 4.341 4.340 0.001 0.000 0.249 351 L CA 0.000 54.753 54.840 -0.145 0.000 0.813 351 L CB 0.000 41.958 42.059 -0.168 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502