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 1c3j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAIINMGN NVINFKTVPS SETIYLFKVI SEMGLNVDII SLKNGVYTKS DATA SEQUENCE FDEVDVNDYD RLIVVNSXXX XXXXXXNLAI LSAQKFMAKY KSKIYYLFTD DATA SEQUENCE IRLPFSQSXX XXXXXXXAYL 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 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 K N 5.314 125.763 120.400 0.082 0.000 2.292 2 K HA 0.816 5.286 4.320 0.249 0.000 0.257 2 K C -1.213 175.536 176.600 0.249 0.000 0.940 2 K CA -0.623 55.757 56.287 0.154 0.000 0.811 2 K CB 2.116 34.684 32.500 0.113 0.000 1.120 2 K HN 0.666 nan 8.250 nan 0.000 0.428 3 I N 1.871 122.586 120.570 0.242 0.000 2.530 3 I HA 0.507 4.827 4.170 0.249 0.000 0.297 3 I C -0.473 175.697 176.117 0.090 0.000 1.011 3 I CA -0.856 60.543 61.300 0.164 0.000 1.107 3 I CB 2.040 40.085 38.000 0.075 0.000 1.285 3 I HN 0.618 nan 8.210 nan 0.000 0.436 4 A N 6.958 129.704 122.820 -0.124 0.000 2.365 4 A HA 0.883 5.352 4.320 0.249 0.000 0.318 4 A C -0.884 176.595 177.584 -0.174 0.000 1.091 4 A CA -0.507 51.290 52.037 -0.400 0.000 0.763 4 A CB 1.159 19.592 19.000 -0.946 0.000 1.248 4 A HN 0.645 nan 8.150 nan 0.000 0.442 5 I N 2.996 123.475 120.570 -0.150 0.000 2.465 5 I HA 0.505 4.824 4.170 0.249 0.000 0.291 5 I C -0.514 175.525 176.117 -0.129 0.000 1.014 5 I CA -0.568 60.685 61.300 -0.077 0.000 1.093 5 I CB 1.763 39.748 38.000 -0.025 0.000 1.267 5 I HN 0.717 nan 8.210 nan 0.000 0.431 6 I N 2.559 123.098 120.570 -0.051 0.000 2.689 6 I HA 0.562 4.882 4.170 0.249 0.000 0.299 6 I C -1.183 174.949 176.117 0.024 0.000 1.059 6 I CA -0.701 60.578 61.300 -0.035 0.000 1.055 6 I CB 2.292 40.340 38.000 0.080 0.000 1.243 6 I HN 0.462 nan 8.210 nan 0.000 0.425 7 N N 5.387 124.100 118.700 0.022 0.000 2.437 7 N HA 0.306 5.195 4.740 0.249 0.000 0.259 7 N C 0.166 175.738 175.510 0.103 0.000 0.983 7 N CA -0.460 52.618 53.050 0.048 0.000 0.937 7 N CB 1.980 40.469 38.487 0.003 0.000 1.122 7 N HN 0.934 nan 8.380 nan 0.000 0.499 8 M N 2.314 121.999 119.600 0.141 0.000 2.460 8 M HA 0.021 4.650 4.480 0.249 0.000 0.263 8 M C 1.056 177.413 176.300 0.095 0.000 1.071 8 M CA 1.346 56.735 55.300 0.148 0.000 1.096 8 M CB 0.243 32.979 32.600 0.227 0.000 1.408 8 M HN 0.660 nan 8.290 nan 0.000 0.463 9 G N -0.858 107.994 108.800 0.087 0.000 3.443 9 G HA2 0.193 4.302 3.960 0.249 0.000 0.252 9 G HA3 0.193 4.302 3.960 0.249 0.000 0.252 9 G C -0.715 174.214 174.900 0.049 0.000 1.015 9 G CA -0.422 44.715 45.100 0.060 0.000 0.891 9 G HN 0.397 nan 8.290 nan 0.000 0.510 10 N N 0.071 118.800 118.700 0.048 0.000 2.242 10 N HA 0.347 5.236 4.740 0.249 0.000 0.292 10 N C -1.284 174.237 175.510 0.018 0.000 1.125 10 N CA -0.824 52.245 53.050 0.031 0.000 0.783 10 N CB 1.387 39.890 38.487 0.027 0.000 1.558 10 N HN 0.021 nan 8.380 nan 0.000 0.472 11 N N 0.143 118.848 118.700 0.009 0.000 2.508 11 N HA 0.284 5.174 4.740 0.249 0.000 0.264 11 N C -1.427 174.051 175.510 -0.054 0.000 1.216 11 N CA -0.129 52.915 53.050 -0.010 0.000 0.943 11 N CB 0.686 39.171 38.487 -0.003 0.000 1.113 11 N HN 0.250 nan 8.380 nan 0.000 0.447 12 V N 4.597 124.454 119.914 -0.096 0.000 2.409 12 V HA 0.414 4.684 4.120 0.249 0.000 0.291 12 V C 0.318 176.325 176.094 -0.145 0.000 1.020 12 V CA -0.430 61.780 62.300 -0.151 0.000 0.848 12 V CB 0.998 32.697 31.823 -0.207 0.000 0.990 12 V HN 0.764 nan 8.190 nan 0.000 0.430 13 I N 3.845 124.334 120.570 -0.135 0.000 4.505 13 I HA 0.317 4.636 4.170 0.249 0.000 0.294 13 I C 0.164 176.266 176.117 -0.023 0.000 1.144 13 I CA 0.748 62.006 61.300 -0.071 0.000 1.325 13 I CB 0.668 38.640 38.000 -0.047 0.000 1.663 13 I HN 0.803 nan 8.210 nan 0.000 0.454 14 N N -1.195 117.436 118.700 -0.116 0.000 3.418 14 N HA 0.279 5.169 4.740 0.249 0.000 0.316 14 N C -0.730 174.583 175.510 -0.328 0.000 1.601 14 N CA -0.515 52.461 53.050 -0.124 0.000 0.805 14 N CB -0.311 38.206 38.487 0.048 0.000 1.873 14 N HN -0.140 nan 8.380 nan 0.000 0.615 15 F N -0.380 119.541 119.950 -0.048 0.000 2.701 15 F HA 0.426 5.104 4.527 0.252 0.000 0.295 15 F C 1.891 177.680 175.800 -0.018 0.000 1.165 15 F CA -0.359 57.590 58.000 -0.084 0.000 1.399 15 F CB 0.038 38.988 39.000 -0.083 0.000 0.996 15 F HN 0.561 nan 8.300 nan 0.000 0.513 16 K N 0.217 120.673 120.400 0.092 0.000 2.167 16 K HA -0.030 4.440 4.320 0.249 0.000 0.203 16 K C 0.918 177.560 176.600 0.070 0.000 1.052 16 K CA 1.126 57.462 56.287 0.080 0.000 0.956 16 K CB 0.189 32.721 32.500 0.053 0.000 0.735 16 K HN 0.329 nan 8.250 nan 0.000 0.451 17 T N -3.747 110.835 114.554 0.047 0.000 2.926 17 T HA 0.265 4.765 4.350 0.249 0.000 0.289 17 T C 1.044 175.783 174.700 0.064 0.000 1.054 17 T CA -0.986 61.146 62.100 0.053 0.000 1.015 17 T CB 1.744 70.632 68.868 0.033 0.000 1.167 17 T HN -0.194 nan 8.240 nan 0.000 0.526 18 V N 1.829 121.793 119.914 0.083 0.000 2.379 18 V HA 0.019 4.289 4.120 0.249 0.000 0.245 18 V C -0.437 175.706 176.094 0.082 0.000 1.044 18 V CA 1.213 63.577 62.300 0.106 0.000 1.036 18 V CB -1.441 30.456 31.823 0.123 0.000 0.664 18 V HN 0.790 nan 8.190 nan 0.000 0.453 19 P HA -0.137 nan 4.420 nan 0.000 0.218 19 P C 1.970 179.262 177.300 -0.013 0.000 1.149 19 P CA 1.798 64.923 63.100 0.042 0.000 0.817 19 P CB 0.030 31.756 31.700 0.044 0.000 0.785 20 S N -0.482 115.189 115.700 -0.048 0.000 2.371 20 S HA -0.071 4.549 4.470 0.249 0.000 0.224 20 S C 2.104 176.557 174.600 -0.245 0.000 1.029 20 S CA 1.482 59.597 58.200 -0.143 0.000 0.978 20 S CB -0.812 62.301 63.200 -0.146 0.000 0.833 20 S HN 0.082 nan 8.310 nan 0.000 0.466 21 S N 1.850 117.449 115.700 -0.169 0.000 2.368 21 S HA -0.139 4.481 4.470 0.249 0.000 0.225 21 S C 1.825 176.329 174.600 -0.160 0.000 1.030 21 S CA 1.458 59.532 58.200 -0.210 0.000 0.999 21 S CB -0.503 62.756 63.200 0.099 0.000 0.844 21 S HN 0.877 nan 8.310 nan 0.000 0.459 22 E N 1.074 121.300 120.200 0.043 0.000 2.204 22 E HA -0.097 4.403 4.350 0.249 0.000 0.194 22 E C 1.601 178.176 176.600 -0.043 0.000 0.989 22 E CA 1.442 57.922 56.400 0.133 0.000 0.824 22 E CB -0.739 29.089 29.700 0.213 0.000 0.756 22 E HN 0.322 nan 8.360 nan 0.000 0.477 23 T N 1.670 116.165 114.554 -0.098 0.000 2.777 23 T HA -0.040 4.459 4.350 0.249 0.000 0.266 23 T C 1.945 176.566 174.700 -0.132 0.000 1.040 23 T CA 1.162 63.189 62.100 -0.121 0.000 1.141 23 T CB -0.171 68.613 68.868 -0.140 0.000 0.868 23 T HN 0.161 nan 8.240 nan 0.000 0.444 24 I N -0.203 120.211 120.570 -0.261 0.000 2.252 24 I HA -0.140 4.180 4.170 0.249 0.000 0.245 24 I C 2.157 178.277 176.117 0.006 0.000 1.102 24 I CA 1.279 62.414 61.300 -0.274 0.000 1.385 24 I CB -0.366 37.114 38.000 -0.867 0.000 1.064 24 I HN 0.186 nan 8.210 nan 0.000 0.414 25 Y N 0.694 121.042 120.300 0.080 0.000 2.242 25 Y HA -0.146 4.555 4.550 0.252 0.000 0.291 25 Y C 2.389 178.258 175.900 -0.053 0.000 1.137 25 Y CA 0.867 59.038 58.100 0.119 0.000 1.181 25 Y CB -0.785 37.834 38.460 0.264 0.000 0.989 25 Y HN 0.078 nan 8.280 nan 0.000 0.527 26 L N -1.518 119.648 121.223 -0.096 0.000 2.017 26 L HA -0.261 4.229 4.340 0.249 0.000 0.208 26 L C 2.400 179.252 176.870 -0.031 0.000 1.073 26 L CA 1.556 56.258 54.840 -0.230 0.000 0.745 26 L CB -0.670 41.245 42.059 -0.240 0.000 0.894 26 L HN 0.203 nan 8.230 nan 0.000 0.432 27 F N 0.963 120.847 119.950 -0.109 0.000 2.126 27 F HA -0.305 4.240 4.527 0.030 0.000 0.299 27 F C 2.560 178.352 175.800 -0.012 0.000 1.096 27 F CA 2.091 60.050 58.000 -0.068 0.000 1.255 27 F CB -0.262 38.685 39.000 -0.088 0.000 0.997 27 F HN -0.085 nan 8.300 nan 0.000 0.479 28 K N 0.120 120.473 120.400 -0.079 0.000 2.057 28 K HA -0.123 4.346 4.320 0.249 0.000 0.207 28 K C 1.891 178.436 176.600 -0.092 0.000 1.049 28 K CA 1.841 58.050 56.287 -0.132 0.000 0.931 28 K CB -0.315 32.267 32.500 0.137 0.000 0.714 28 K HN 0.269 nan 8.250 nan 0.000 0.440 29 V N 1.429 121.340 119.914 -0.006 0.000 2.427 29 V HA -0.225 4.045 4.120 0.249 0.000 0.248 29 V C 2.255 178.322 176.094 -0.045 0.000 1.051 29 V CA 1.599 63.916 62.300 0.027 0.000 1.048 29 V CB -0.347 31.558 31.823 0.135 0.000 0.666 29 V HN 0.316 nan 8.190 nan 0.000 0.456 30 I N 0.051 120.543 120.570 -0.130 0.000 2.252 30 I HA -0.199 4.121 4.170 0.249 0.000 0.245 30 I C 2.599 178.642 176.117 -0.123 0.000 1.102 30 I CA 1.474 62.682 61.300 -0.153 0.000 1.385 30 I CB -0.386 37.535 38.000 -0.133 0.000 1.064 30 I HN 0.246 nan 8.210 nan 0.000 0.414 31 S N 0.427 115.998 115.700 -0.215 0.000 2.359 31 S HA -0.225 4.395 4.470 0.249 0.000 0.224 31 S C 1.786 176.317 174.600 -0.116 0.000 1.035 31 S CA 1.406 59.474 58.200 -0.219 0.000 1.018 31 S CB -0.368 62.593 63.200 -0.399 0.000 0.876 31 S HN 0.471 nan 8.310 nan 0.000 0.448 32 E N 0.500 120.646 120.200 -0.090 0.000 2.401 32 E HA -0.019 4.480 4.350 0.249 0.000 0.199 32 E C 1.656 178.248 176.600 -0.014 0.000 1.023 32 E CA 0.540 56.919 56.400 -0.036 0.000 0.859 32 E CB -0.211 29.483 29.700 -0.009 0.000 0.780 32 E HN 0.491 nan 8.360 nan 0.000 0.523 33 M N -0.780 118.808 119.600 -0.020 0.000 2.562 33 M HA 0.011 4.640 4.480 0.249 0.000 0.257 33 M C 0.889 177.183 176.300 -0.011 0.000 1.099 33 M CA 0.756 56.054 55.300 -0.004 0.000 1.099 33 M CB 0.555 33.149 32.600 -0.010 0.000 1.427 33 M HN 0.260 nan 8.290 nan 0.000 0.489 34 G N 1.487 110.275 108.800 -0.021 0.000 2.207 34 G HA2 -0.192 3.918 3.960 0.249 0.000 0.216 34 G HA3 -0.192 3.918 3.960 0.249 0.000 0.216 34 G C -0.431 174.461 174.900 -0.014 0.000 1.053 34 G CA -0.457 44.633 45.100 -0.016 0.000 0.764 34 G HN 0.367 nan 8.290 nan 0.000 0.495 35 L N 0.095 121.307 121.223 -0.018 0.000 2.334 35 L HA 0.507 4.997 4.340 0.249 0.000 0.276 35 L C 0.298 177.172 176.870 0.006 0.000 1.014 35 L CA -1.293 53.545 54.840 -0.003 0.000 0.815 35 L CB 1.664 43.726 42.059 0.005 0.000 1.268 35 L HN 0.161 nan 8.230 nan 0.000 0.428 36 N N 2.701 121.421 118.700 0.033 0.000 2.402 36 N HA 0.252 5.141 4.740 0.249 0.000 0.252 36 N C -1.303 174.272 175.510 0.110 0.000 1.118 36 N CA 0.127 53.215 53.050 0.064 0.000 0.945 36 N CB 1.114 39.640 38.487 0.066 0.000 1.147 36 N HN 0.410 nan 8.380 nan 0.000 0.495 37 V N 2.917 122.911 119.914 0.133 0.000 2.925 37 V HA 0.564 4.834 4.120 0.249 0.000 0.311 37 V C -1.533 174.782 176.094 0.368 0.000 1.104 37 V CA -0.745 61.681 62.300 0.210 0.000 0.954 37 V CB 2.330 34.250 31.823 0.162 0.000 1.022 37 V HN 0.560 nan 8.190 nan 0.000 0.427 38 D N 3.889 124.451 120.400 0.269 0.000 2.527 38 D HA 0.583 5.373 4.640 0.249 0.000 0.233 38 D C -0.736 175.479 176.300 -0.141 0.000 1.063 38 D CA -0.048 54.029 54.000 0.128 0.000 0.880 38 D CB 2.482 43.334 40.800 0.086 0.000 1.457 38 D HN 0.564 nan 8.370 nan 0.000 0.475 39 I N 1.644 121.962 120.570 -0.420 0.000 2.392 39 I HA 0.308 4.627 4.170 0.249 0.000 0.295 39 I C -0.330 175.522 176.117 -0.442 0.000 0.985 39 I CA -0.785 60.231 61.300 -0.474 0.000 1.221 39 I CB 1.306 38.922 38.000 -0.642 0.000 1.366 39 I HN 0.067 nan 8.210 nan 0.000 0.467 40 I N 4.941 125.211 120.570 -0.501 0.000 2.362 40 I HA 0.440 4.760 4.170 0.249 0.000 0.289 40 I C 0.152 175.688 176.117 -0.969 0.000 0.994 40 I CA 0.078 60.935 61.300 -0.738 0.000 1.158 40 I CB 1.068 38.520 38.000 -0.913 0.000 1.315 40 I HN 0.541 nan 8.210 nan 0.000 0.451 41 S N 4.299 119.400 115.700 -0.999 0.000 2.998 41 S HA 0.602 5.222 4.470 0.249 0.000 0.321 41 S C 1.061 175.255 174.600 -0.676 0.000 1.171 41 S CA -0.580 57.141 58.200 -0.798 0.000 0.882 41 S CB 1.075 64.055 63.200 -0.366 0.000 1.301 41 S HN 0.538 nan 8.310 nan 0.000 0.629 42 L N 0.631 121.755 121.223 -0.165 0.000 2.083 42 L HA 0.103 4.593 4.340 0.249 0.000 0.209 42 L C 0.577 177.421 176.870 -0.043 0.000 1.083 42 L CA 1.262 56.117 54.840 0.025 0.000 0.752 42 L CB -0.317 41.783 42.059 0.069 0.000 0.899 42 L HN 0.398 nan 8.230 nan 0.000 0.433 43 K N -0.646 119.693 120.400 -0.101 0.000 2.444 43 K HA 0.342 4.811 4.320 0.249 0.000 0.252 43 K C -0.984 175.546 176.600 -0.116 0.000 0.993 43 K CA -0.848 55.390 56.287 -0.081 0.000 0.847 43 K CB 1.582 34.053 32.500 -0.048 0.000 1.340 43 K HN -0.154 nan 8.250 nan 0.000 0.446 44 N N -0.462 118.186 118.700 -0.087 0.000 2.518 44 N HA 0.524 5.414 4.740 0.249 0.000 0.283 44 N C -0.357 175.101 175.510 -0.087 0.000 1.119 44 N CA 0.159 53.154 53.050 -0.091 0.000 0.983 44 N CB 1.515 39.965 38.487 -0.062 0.000 1.139 44 N HN 0.708 nan 8.380 nan 0.000 0.465 45 G N -1.199 107.538 108.800 -0.105 0.000 2.494 45 G HA2 0.185 4.295 3.960 0.249 0.000 0.308 45 G HA3 0.185 4.295 3.960 0.249 0.000 0.308 45 G C 0.518 175.318 174.900 -0.167 0.000 1.263 45 G CA -0.378 44.651 45.100 -0.118 0.000 0.840 45 G HN 0.404 nan 8.290 nan 0.000 0.479 46 V N -2.239 117.515 119.914 -0.267 0.000 2.720 46 V HA 0.014 4.284 4.120 0.249 0.000 0.256 46 V C 1.742 177.554 176.094 -0.470 0.000 1.082 46 V CA 1.802 63.859 62.300 -0.405 0.000 1.101 46 V CB -1.005 30.451 31.823 -0.611 0.000 0.693 46 V HN 0.571 nan 8.190 nan 0.000 0.479 47 Y N 1.260 121.485 120.300 -0.124 0.000 2.444 47 Y HA 0.393 5.066 4.550 0.204 0.000 0.252 47 Y C 1.315 176.994 175.900 -0.369 0.000 1.091 47 Y CA 0.068 58.035 58.100 -0.222 0.000 1.276 47 Y CB 0.060 38.346 38.460 -0.290 0.000 1.170 47 Y HN 0.460 nan 8.280 nan 0.000 0.517 48 T N -1.898 112.558 114.554 -0.163 0.000 2.916 48 T HA 0.669 5.168 4.350 0.249 0.000 0.292 48 T C -0.770 173.814 174.700 -0.194 0.000 1.064 48 T CA -1.058 60.898 62.100 -0.240 0.000 1.011 48 T CB 2.946 71.663 68.868 -0.251 0.000 1.152 48 T HN -0.120 nan 8.240 nan 0.000 0.510 49 K N 0.888 121.151 120.400 -0.229 0.000 2.267 49 K HA 0.653 5.123 4.320 0.249 0.000 0.246 49 K C -0.115 176.321 176.600 -0.274 0.000 0.954 49 K CA -0.898 55.285 56.287 -0.173 0.000 0.824 49 K CB 2.060 34.504 32.500 -0.095 0.000 1.167 49 K HN 0.866 nan 8.250 nan 0.000 0.431 50 S N 0.410 115.990 115.700 -0.200 0.000 2.632 50 S HA 0.232 4.852 4.470 0.249 0.000 0.271 50 S C 0.896 175.355 174.600 -0.235 0.000 1.260 50 S CA -0.546 57.505 58.200 -0.248 0.000 1.010 50 S CB 0.279 63.427 63.200 -0.087 0.000 0.965 50 S HN 0.485 nan 8.310 nan 0.000 0.534 51 F N 0.841 120.704 119.950 -0.146 0.000 2.154 51 F HA -0.107 4.584 4.527 0.273 0.000 0.301 51 F C 2.476 178.312 175.800 0.059 0.000 1.087 51 F CA 1.714 59.618 58.000 -0.160 0.000 1.274 51 F CB -0.491 38.416 39.000 -0.155 0.000 1.009 51 F HN 0.686 nan 8.300 nan 0.000 0.485 52 D N -0.106 120.425 120.400 0.219 0.000 2.224 52 D HA -0.127 4.662 4.640 0.249 0.000 0.205 52 D C 1.677 178.056 176.300 0.132 0.000 0.965 52 D CA 0.812 54.914 54.000 0.170 0.000 0.852 52 D CB 0.065 40.938 40.800 0.122 0.000 0.947 52 D HN 0.197 nan 8.370 nan 0.000 0.494 53 E N 0.178 120.436 120.200 0.097 0.000 2.479 53 E HA 0.039 4.539 4.350 0.249 0.000 0.193 53 E C 0.432 177.098 176.600 0.110 0.000 1.049 53 E CA -0.033 56.414 56.400 0.079 0.000 0.870 53 E CB 0.787 30.509 29.700 0.038 0.000 0.944 53 E HN 0.232 nan 8.360 nan 0.000 0.492 54 V N -1.920 118.103 119.914 0.182 0.000 3.074 54 V HA 0.563 4.832 4.120 0.249 0.000 0.314 54 V C -0.537 175.736 176.094 0.299 0.000 1.117 54 V CA -1.240 61.208 62.300 0.248 0.000 1.014 54 V CB 2.465 34.523 31.823 0.391 0.000 1.057 54 V HN -0.221 nan 8.190 nan 0.000 0.438 55 D N 1.468 122.006 120.400 0.231 0.000 2.349 55 D HA 0.320 5.109 4.640 0.249 0.000 0.232 55 D C 0.690 177.134 176.300 0.240 0.000 1.071 55 D CA -0.013 54.097 54.000 0.183 0.000 0.832 55 D CB 1.833 42.677 40.800 0.073 0.000 1.086 55 D HN 0.506 nan 8.370 nan 0.000 0.504 56 V N 4.754 124.770 119.914 0.170 0.000 2.380 56 V HA -0.278 3.992 4.120 0.249 0.000 0.251 56 V C 1.224 177.495 176.094 0.294 0.000 1.063 56 V CA 2.124 64.422 62.300 -0.003 0.000 1.055 56 V CB -0.509 30.736 31.823 -0.965 0.000 0.657 56 V HN 0.571 nan 8.190 nan 0.000 0.455 57 N N 0.034 118.829 118.700 0.158 0.000 2.521 57 N HA -0.050 4.839 4.740 0.249 0.000 0.188 57 N C 0.851 176.399 175.510 0.065 0.000 1.146 57 N CA 0.695 53.820 53.050 0.124 0.000 0.893 57 N CB -0.047 38.433 38.487 -0.012 0.000 0.975 57 N HN 0.502 nan 8.380 nan 0.000 0.451 58 D N -0.546 119.841 120.400 -0.020 0.000 2.347 58 D HA -0.039 4.751 4.640 0.249 0.000 0.213 58 D C -0.435 175.698 176.300 -0.277 0.000 0.985 58 D CA 0.622 54.495 54.000 -0.212 0.000 0.879 58 D CB 0.145 40.703 40.800 -0.405 0.000 0.919 58 D HN 0.269 nan 8.370 nan 0.000 0.526 59 Y N 0.899 121.302 120.300 0.171 0.000 2.313 59 Y HA 0.167 4.857 4.550 0.234 0.000 0.332 59 Y C 1.460 177.493 175.900 0.222 0.000 1.071 59 Y CA -0.679 57.526 58.100 0.175 0.000 1.169 59 Y CB 1.104 39.659 38.460 0.157 0.000 1.192 59 Y HN -0.209 nan 8.280 nan 0.000 0.487 60 D N 1.812 122.379 120.400 0.279 0.000 2.249 60 D HA -0.014 4.775 4.640 0.249 0.000 0.205 60 D C 0.242 176.697 176.300 0.259 0.000 0.962 60 D CA 1.144 55.268 54.000 0.206 0.000 0.860 60 D CB 0.449 41.314 40.800 0.107 0.000 0.955 60 D HN 0.367 nan 8.370 nan 0.000 0.505 61 R N 0.657 121.303 120.500 0.244 0.000 2.538 61 R HA 0.384 4.874 4.340 0.249 0.000 0.292 61 R C -1.152 175.222 176.300 0.124 0.000 1.008 61 R CA -0.826 55.380 56.100 0.178 0.000 0.896 61 R CB 1.995 32.249 30.300 -0.075 0.000 1.187 61 R HN -0.027 nan 8.270 nan 0.000 0.440 62 L N 4.577 125.869 121.223 0.116 0.000 2.294 62 L HA 0.542 5.032 4.340 0.249 0.000 0.283 62 L C -0.743 176.179 176.870 0.086 0.000 1.015 62 L CA -0.290 54.494 54.840 -0.093 0.000 0.831 62 L CB 0.881 42.599 42.059 -0.567 0.000 1.217 62 L HN 0.559 nan 8.230 nan 0.000 0.420 63 I N 5.545 126.147 120.570 0.053 0.000 2.359 63 I HA 0.442 4.762 4.170 0.249 0.000 0.294 63 I C -0.650 175.521 176.117 0.090 0.000 0.987 63 I CA -0.801 60.560 61.300 0.102 0.000 1.225 63 I CB 1.741 39.787 38.000 0.077 0.000 1.366 63 I HN 0.244 nan 8.210 nan 0.000 0.466 64 V N 6.953 126.944 119.914 0.128 0.000 2.487 64 V HA 0.462 4.732 4.120 0.249 0.000 0.298 64 V C -0.008 176.105 176.094 0.032 0.000 1.028 64 V CA -0.644 61.748 62.300 0.154 0.000 0.860 64 V CB 1.941 33.963 31.823 0.331 0.000 0.991 64 V HN 0.555 nan 8.190 nan 0.000 0.427 65 V N 2.211 122.142 119.914 0.029 0.000 3.103 65 V HA 0.748 5.018 4.120 0.249 0.000 0.318 65 V C -0.611 175.518 176.094 0.059 0.000 1.114 65 V CA -0.683 61.596 62.300 -0.034 0.000 1.020 65 V CB 2.073 33.892 31.823 -0.006 0.000 1.085 65 V HN 0.923 nan 8.190 nan 0.000 0.446 66 N N 0.114 118.860 118.700 0.075 0.000 2.308 66 N HA 0.693 5.582 4.740 0.249 0.000 0.283 66 N C -1.098 174.494 175.510 0.136 0.000 1.105 66 N CA -0.353 52.790 53.050 0.156 0.000 0.840 66 N CB 2.296 40.957 38.487 0.290 0.000 1.633 66 N HN 0.970 nan 8.380 nan 0.000 0.476 78 L N 2.459 123.689 121.223 0.012 0.000 1.997 78 L HA -0.244 4.246 4.340 0.249 0.000 0.216 78 L C 2.465 179.332 176.870 -0.005 0.000 1.074 78 L CA 2.550 57.397 54.840 0.013 0.000 0.763 78 L CB -0.379 41.703 42.059 0.038 0.000 0.890 78 L HN 0.773 nan 8.230 nan 0.000 0.434 79 A N 0.399 123.230 122.820 0.019 0.000 1.877 79 A HA -0.245 4.225 4.320 0.249 0.000 0.216 79 A C 2.109 179.683 177.584 -0.017 0.000 1.186 79 A CA 2.042 54.102 52.037 0.039 0.000 0.620 79 A CB -0.752 18.280 19.000 0.054 0.000 0.822 79 A HN 0.591 nan 8.150 nan 0.000 0.443 80 I N -2.779 117.771 120.570 -0.033 0.000 2.202 80 I HA -0.137 4.182 4.170 0.249 0.000 0.242 80 I C 1.907 177.944 176.117 -0.133 0.000 1.091 80 I CA 1.289 62.552 61.300 -0.061 0.000 1.368 80 I CB -0.421 37.547 38.000 -0.052 0.000 1.058 80 I HN 0.108 nan 8.210 nan 0.000 0.410 81 L N 0.967 122.086 121.223 -0.173 0.000 2.046 81 L HA -0.115 4.375 4.340 0.249 0.000 0.208 81 L C 2.737 179.451 176.870 -0.261 0.000 1.077 81 L CA 1.825 56.499 54.840 -0.277 0.000 0.747 81 L CB -1.649 40.202 42.059 -0.347 0.000 0.896 81 L HN 0.386 nan 8.230 nan 0.000 0.432 82 S N -0.015 115.515 115.700 -0.282 0.000 2.356 82 S HA -0.132 4.487 4.470 0.249 0.000 0.223 82 S C 2.142 176.275 174.600 -0.778 0.000 1.032 82 S CA 1.124 59.005 58.200 -0.532 0.000 1.005 82 S CB -0.273 62.535 63.200 -0.654 0.000 0.867 82 S HN 0.506 nan 8.310 nan 0.000 0.449 83 A N 1.625 124.091 122.820 -0.589 0.000 1.902 83 A HA -0.166 4.303 4.320 0.249 0.000 0.217 83 A C 2.171 179.716 177.584 -0.065 0.000 1.181 83 A CA 1.281 53.142 52.037 -0.293 0.000 0.623 83 A CB -0.568 18.429 19.000 -0.005 0.000 0.818 83 A HN 0.499 nan 8.150 nan 0.000 0.443 84 Q N -0.583 119.164 119.800 -0.087 0.000 2.079 84 Q HA -0.201 4.289 4.340 0.249 0.000 0.200 84 Q C 2.190 178.185 176.000 -0.008 0.000 0.974 84 Q CA 1.674 57.462 55.803 -0.025 0.000 0.840 84 Q CB -0.275 28.417 28.738 -0.076 0.000 0.898 84 Q HN 0.781 nan 8.270 nan 0.000 0.430 85 K N 0.312 120.676 120.400 -0.060 0.000 2.057 85 K HA -0.180 4.290 4.320 0.249 0.000 0.207 85 K C 1.924 178.564 176.600 0.066 0.000 1.049 85 K CA 1.034 57.317 56.287 -0.006 0.000 0.931 85 K CB -0.189 32.299 32.500 -0.021 0.000 0.714 85 K HN 0.044 nan 8.250 nan 0.000 0.440 86 F N 1.331 121.210 119.950 -0.118 0.000 2.113 86 F HA -0.116 4.562 4.527 0.253 0.000 0.297 86 F C 2.046 177.890 175.800 0.074 0.000 1.103 86 F CA 1.638 59.633 58.000 -0.009 0.000 1.248 86 F CB -0.112 38.868 39.000 -0.033 0.000 0.999 86 F HN -0.020 nan 8.300 nan 0.000 0.475 87 M N -0.343 119.367 119.600 0.185 0.000 2.229 87 M HA -0.121 4.509 4.480 0.249 0.000 0.264 87 M C 2.306 178.667 176.300 0.101 0.000 1.063 87 M CA 1.383 56.761 55.300 0.130 0.000 1.114 87 M CB -0.661 32.051 32.600 0.187 0.000 1.387 87 M HN 0.269 nan 8.290 nan 0.000 0.420 88 A N 0.473 123.338 122.820 0.076 0.000 2.067 88 A HA -0.128 4.342 4.320 0.249 0.000 0.219 88 A C 2.008 179.611 177.584 0.032 0.000 1.158 88 A CA 1.402 53.471 52.037 0.054 0.000 0.661 88 A CB -0.373 18.651 19.000 0.041 0.000 0.801 88 A HN 0.459 nan 8.150 nan 0.000 0.452 89 K N -2.206 118.202 120.400 0.014 0.000 2.352 89 K HA 0.103 4.572 4.320 0.249 0.000 0.194 89 K C -0.179 176.415 176.600 -0.011 0.000 1.038 89 K CA -0.297 55.984 56.287 -0.010 0.000 1.023 89 K CB 0.131 32.617 32.500 -0.022 0.000 0.840 89 K HN 0.458 nan 8.250 nan 0.000 0.519 90 Y N 2.605 122.816 120.300 -0.148 0.000 2.526 90 Y HA -0.054 4.648 4.550 0.254 0.000 0.330 90 Y C 0.696 176.551 175.900 -0.074 0.000 1.156 90 Y CA 0.160 58.180 58.100 -0.132 0.000 1.419 90 Y CB 0.650 39.031 38.460 -0.131 0.000 1.250 90 Y HN -0.186 nan 8.280 nan 0.000 0.540 91 K N 3.600 123.650 120.400 -0.583 0.000 2.397 91 K HA 0.246 4.716 4.320 0.249 0.000 0.202 91 K C -0.282 176.057 176.600 -0.435 0.000 1.022 91 K CA 0.114 56.169 56.287 -0.387 0.000 1.141 91 K CB 0.345 32.689 32.500 -0.260 0.000 0.857 91 K HN 0.470 nan 8.250 nan 0.000 0.514 92 S N 0.614 115.901 115.700 -0.689 0.000 2.810 92 S HA 0.302 4.922 4.470 0.249 0.000 0.315 92 S C -0.411 174.153 174.600 -0.060 0.000 1.138 92 S CA -0.808 57.193 58.200 -0.331 0.000 0.889 92 S CB 1.972 65.002 63.200 -0.284 0.000 1.236 92 S HN 0.072 nan 8.310 nan 0.000 0.548 93 K N 0.936 121.318 120.400 -0.031 0.000 2.436 93 K HA 0.253 4.723 4.320 0.249 0.000 0.275 93 K C -1.052 175.478 176.600 -0.117 0.000 0.999 93 K CA 0.186 56.379 56.287 -0.157 0.000 0.980 93 K CB 0.082 32.379 32.500 -0.338 0.000 0.919 93 K HN 0.412 nan 8.250 nan 0.000 0.484 94 I N 4.913 125.337 120.570 -0.243 0.000 2.336 94 I HA 0.128 4.448 4.170 0.249 0.000 0.292 94 I C -0.872 175.025 176.117 -0.366 0.000 0.991 94 I CA -0.838 60.354 61.300 -0.179 0.000 1.227 94 I CB 0.819 38.728 38.000 -0.152 0.000 1.366 94 I HN 0.546 nan 8.210 nan 0.000 0.466 95 Y N 6.290 126.567 120.300 -0.037 0.000 2.454 95 Y HA 0.247 4.947 4.550 0.251 0.000 0.345 95 Y C -0.352 175.576 175.900 0.047 0.000 0.970 95 Y CA -0.484 57.593 58.100 -0.040 0.000 1.204 95 Y CB 0.421 38.830 38.460 -0.085 0.000 1.122 95 Y HN 0.382 nan 8.280 nan 0.000 0.514 96 Y N 4.321 124.628 120.300 0.013 0.000 2.335 96 Y HA 0.477 5.177 4.550 0.251 0.000 0.339 96 Y C -0.745 175.275 175.900 0.199 0.000 0.987 96 Y CA -1.217 56.945 58.100 0.103 0.000 1.140 96 Y CB 0.687 39.175 38.460 0.047 0.000 1.173 96 Y HN 0.491 nan 8.280 nan 0.000 0.486 97 L N 7.946 129.009 121.223 -0.266 0.000 2.295 97 L HA 0.165 4.655 4.340 0.249 0.000 0.288 97 L C -0.706 176.124 176.870 -0.066 0.000 1.079 97 L CA -0.376 54.437 54.840 -0.047 0.000 0.830 97 L CB -0.013 42.065 42.059 0.031 0.000 1.200 97 L HN 0.592 nan 8.230 nan 0.000 0.438 98 F N 3.744 123.748 119.950 0.090 0.000 2.377 98 F HA 0.198 4.874 4.527 0.248 0.000 0.360 98 F C 1.213 177.216 175.800 0.338 0.000 1.147 98 F CA -0.732 57.463 58.000 0.325 0.000 1.170 98 F CB 0.641 39.970 39.000 0.549 0.000 1.339 98 F HN 0.496 nan 8.300 nan 0.000 0.552 99 T N -0.163 114.483 114.554 0.153 0.000 2.985 99 T HA 0.185 4.685 4.350 0.249 0.000 0.254 99 T C -0.074 174.738 174.700 0.187 0.000 1.021 99 T CA -0.101 62.108 62.100 0.181 0.000 0.957 99 T CB 0.051 69.032 68.868 0.188 0.000 1.047 99 T HN 0.412 nan 8.240 nan 0.000 0.511 100 D N 0.154 120.583 120.400 0.048 0.000 2.855 100 D HA 0.301 5.091 4.640 0.249 0.000 0.241 100 D C 0.572 176.851 176.300 -0.036 0.000 1.277 100 D CA -0.688 53.346 54.000 0.057 0.000 0.918 100 D CB 2.055 42.943 40.800 0.146 0.000 1.462 100 D HN -0.035 nan 8.370 nan 0.000 0.559 101 I N 3.869 124.400 120.570 -0.065 0.000 2.399 101 I HA -0.172 4.148 4.170 0.249 0.000 0.254 101 I C 1.953 178.191 176.117 0.203 0.000 1.146 101 I CA 1.466 62.807 61.300 0.068 0.000 1.412 101 I CB 0.088 38.093 38.000 0.008 0.000 1.076 101 I HN 0.369 nan 8.210 nan 0.000 0.432 102 R N -0.450 120.122 120.500 0.119 0.000 2.313 102 R HA 0.191 4.681 4.340 0.249 0.000 0.199 102 R C 0.061 176.466 176.300 0.175 0.000 0.958 102 R CA 0.288 56.457 56.100 0.114 0.000 1.047 102 R CB -0.010 30.320 30.300 0.051 0.000 0.955 102 R HN 0.302 nan 8.270 nan 0.000 0.481 103 L N 2.119 123.516 121.223 0.290 0.000 2.732 103 L HA 0.343 4.833 4.340 0.249 0.000 0.246 103 L C -2.295 174.905 176.870 0.549 0.000 1.407 103 L CA -1.760 53.283 54.840 0.338 0.000 0.861 103 L CB 1.077 43.319 42.059 0.306 0.000 1.161 103 L HN -0.151 nan 8.230 nan 0.000 0.510 104 P HA 0.036 nan 4.420 nan 0.000 0.276 104 P C -0.273 177.034 177.300 0.012 0.000 1.252 104 P CA -0.438 62.707 63.100 0.075 0.000 0.802 104 P CB 0.950 32.297 31.700 -0.589 0.000 1.035 105 F N 1.112 120.894 119.950 -0.281 0.000 2.595 105 F HA 0.294 4.970 4.527 0.247 0.000 0.359 105 F C 0.426 176.098 175.800 -0.214 0.000 1.147 105 F CA 1.276 58.896 58.000 -0.633 0.000 1.341 105 F CB 0.354 38.841 39.000 -0.854 0.000 1.104 105 F HN 0.331 nan 8.300 nan 0.000 0.603 106 S N 4.031 118.983 115.700 -1.246 0.000 2.552 106 S HA 0.307 4.926 4.470 0.249 0.000 0.272 106 S C -1.758 172.382 174.600 -0.768 0.000 1.150 106 S CA -0.952 56.813 58.200 -0.725 0.000 0.849 106 S CB 1.285 64.282 63.200 -0.337 0.000 1.113 106 S HN 0.670 nan 8.310 nan 0.000 0.458 107 Q N 2.852 122.411 119.800 -0.402 0.000 2.331 107 Q HA 0.324 4.814 4.340 0.249 0.000 0.257 107 Q C 0.613 176.516 176.000 -0.162 0.000 0.957 107 Q CA -0.408 55.253 55.803 -0.236 0.000 0.923 107 Q CB 1.496 30.178 28.738 -0.093 0.000 1.212 107 Q HN 0.832 nan 8.270 nan 0.000 0.443 119 Y N 1.019 121.317 120.300 -0.003 0.000 2.219 119 Y HA -0.247 4.453 4.550 0.250 0.000 0.283 119 Y C 1.595 177.403 175.900 -0.153 0.000 1.191 119 Y CA 2.223 60.289 58.100 -0.056 0.000 1.199 119 Y CB -0.075 38.357 38.460 -0.046 0.000 0.972 119 Y HN 0.364 nan 8.280 nan 0.000 0.527 120 L N -0.789 120.225 121.223 -0.349 0.000 2.558 120 L HA -0.036 4.454 4.340 0.249 0.000 0.225 120 L C -0.699 175.509 176.870 -1.103 0.000 1.128 120 L CA -0.050 54.332 54.840 -0.763 0.000 0.868 120 L CB -0.080 41.495 42.059 -0.807 0.000 1.006 120 L HN 0.091 nan 8.230 nan 0.000 0.454 121 Y N -0.745 119.521 120.300 -0.057 0.000 2.429 121 Y HA 0.415 5.114 4.550 0.249 0.000 0.342 121 Y C 0.497 176.379 175.900 -0.030 0.000 1.004 121 Y CA -1.689 56.387 58.100 -0.039 0.000 1.075 121 Y CB 1.564 40.014 38.460 -0.018 0.000 1.214 121 Y HN -0.183 nan 8.280 nan 0.000 0.455 122 T N -1.619 113.009 114.554 0.123 0.000 2.823 122 T HA 0.354 4.853 4.350 0.249 0.000 0.279 122 T C 0.428 175.179 174.700 0.086 0.000 0.998 122 T CA -0.925 61.216 62.100 0.068 0.000 0.994 122 T CB 1.631 70.515 68.868 0.026 0.000 0.960 122 T HN 0.706 nan 8.240 nan 0.000 0.448 123 E N 1.075 121.311 120.200 0.061 0.000 2.274 123 E HA -0.150 4.350 4.350 0.249 0.000 0.194 123 E C 1.625 178.247 176.600 0.036 0.000 0.996 123 E CA 0.621 57.048 56.400 0.046 0.000 0.840 123 E CB 0.148 29.869 29.700 0.035 0.000 0.772 123 E HN 0.903 nan 8.360 nan 0.000 0.491 124 E N 1.350 121.569 120.200 0.032 0.000 2.409 124 E HA -0.193 4.307 4.350 0.249 0.000 0.198 124 E C 1.820 178.437 176.600 0.029 0.000 1.024 124 E CA 0.636 57.050 56.400 0.024 0.000 0.861 124 E CB 0.174 29.884 29.700 0.018 0.000 0.788 124 E HN 0.218 nan 8.360 nan 0.000 0.521 125 E N -0.349 119.876 120.200 0.042 0.000 2.431 125 E HA 0.018 4.518 4.350 0.249 0.000 0.200 125 E C 1.505 178.132 176.600 0.045 0.000 0.995 125 E CA 0.044 56.475 56.400 0.051 0.000 0.915 125 E CB 0.421 30.168 29.700 0.078 0.000 0.930 125 E HN 0.318 nan 8.360 nan 0.000 0.496 126 L N 0.583 121.827 121.223 0.035 0.000 2.878 126 L HA 0.254 4.744 4.340 0.249 0.000 0.253 126 L C 0.318 177.195 176.870 0.012 0.000 1.135 126 L CA -0.311 54.532 54.840 0.004 0.000 0.943 126 L CB 0.605 42.645 42.059 -0.032 0.000 1.307 126 L HN 0.057 nan 8.230 nan 0.000 0.545 127 L N 2.090 123.327 121.223 0.023 0.000 2.369 127 L HA 0.282 4.772 4.340 0.249 0.000 0.279 127 L C -0.070 176.826 176.870 0.043 0.000 1.108 127 L CA 0.271 55.129 54.840 0.030 0.000 0.852 127 L CB 0.401 42.475 42.059 0.025 0.000 1.169 127 L HN -0.033 nan 8.230 nan 0.000 0.452 128 I N 6.115 126.728 120.570 0.071 0.000 2.337 128 I HA 0.137 4.457 4.170 0.249 0.000 0.291 128 I C 0.775 176.926 176.117 0.058 0.000 1.046 128 I CA -0.020 61.333 61.300 0.089 0.000 1.324 128 I CB 0.581 38.690 38.000 0.182 0.000 1.409 128 I HN 0.667 nan 8.210 nan 0.000 0.494 129 K N 2.807 123.221 120.400 0.024 0.000 2.353 129 K HA 0.185 4.655 4.320 0.249 0.000 0.195 129 K C 0.517 177.098 176.600 -0.031 0.000 1.031 129 K CA -0.049 56.237 56.287 -0.002 0.000 1.079 129 K CB 0.504 32.999 32.500 -0.009 0.000 0.857 129 K HN 0.476 nan 8.250 nan 0.000 0.535 130 S N 2.837 118.515 115.700 -0.036 0.000 2.579 130 S HA 0.138 4.758 4.470 0.249 0.000 0.275 130 S C -2.260 172.263 174.600 -0.128 0.000 1.345 130 S CA -1.003 57.154 58.200 -0.073 0.000 1.031 130 S CB 0.466 63.643 63.200 -0.039 0.000 0.892 130 S HN 0.085 nan 8.310 nan 0.000 0.529 131 P HA 0.344 nan 4.420 nan 0.000 0.274 131 P C -1.013 176.109 177.300 -0.297 0.000 1.231 131 P CA -0.191 62.789 63.100 -0.200 0.000 0.790 131 P CB 0.462 32.054 31.700 -0.181 0.000 0.951 132 I N 1.374 121.722 120.570 -0.370 0.000 2.498 132 I HA 0.350 4.670 4.170 0.249 0.000 0.290 132 I C 0.426 176.248 176.117 -0.491 0.000 1.032 132 I CA -0.731 60.278 61.300 -0.486 0.000 1.073 132 I CB 2.302 39.912 38.000 -0.650 0.000 1.251 132 I HN 0.194 nan 8.210 nan 0.000 0.426 133 K N 6.057 126.165 120.400 -0.486 0.000 2.293 133 K HA 0.573 5.043 4.320 0.249 0.000 0.267 133 K C -1.380 175.048 176.600 -0.288 0.000 1.010 133 K CA -0.500 55.538 56.287 -0.414 0.000 0.875 133 K CB 1.379 33.652 32.500 -0.378 0.000 1.106 133 K HN 0.403 nan 8.250 nan 0.000 0.450 134 V N 6.882 126.574 119.914 -0.370 0.000 2.385 134 V HA 0.260 4.529 4.120 0.249 0.000 0.269 134 V C 0.113 176.249 176.094 0.071 0.000 1.043 134 V CA -0.548 61.665 62.300 -0.145 0.000 0.906 134 V CB 0.883 32.467 31.823 -0.398 0.000 0.995 134 V HN 0.721 nan 8.190 nan 0.000 0.467 135 I N 4.609 125.291 120.570 0.186 0.000 2.291 135 I HA 0.229 4.548 4.170 0.249 0.000 0.290 135 I C 0.637 176.954 176.117 0.333 0.000 1.050 135 I CA 0.278 61.708 61.300 0.216 0.000 1.245 135 I CB 1.234 39.331 38.000 0.163 0.000 1.405 135 I HN 0.596 nan 8.210 nan 0.000 0.478 136 S N 4.755 120.678 115.700 0.372 0.000 2.513 136 S HA 0.096 4.716 4.470 0.249 0.000 0.276 136 S C 0.866 175.583 174.600 0.196 0.000 1.254 136 S CA -0.369 58.088 58.200 0.428 0.000 1.053 136 S CB 1.337 64.833 63.200 0.493 0.000 0.958 136 S HN 0.732 nan 8.310 nan 0.000 0.491 137 Q N 3.727 123.492 119.800 -0.057 0.000 2.311 137 Q HA 0.121 4.611 4.340 0.249 0.000 0.203 137 Q C 0.845 176.529 176.000 -0.527 0.000 0.954 137 Q CA 0.752 56.400 55.803 -0.258 0.000 0.885 137 Q CB -0.305 28.252 28.738 -0.303 0.000 0.963 137 Q HN 0.818 nan 8.270 nan 0.000 0.471 138 G N 0.782 109.020 108.800 -0.937 0.000 2.395 138 G HA2 0.325 4.434 3.960 0.249 0.000 0.283 138 G HA3 0.325 4.434 3.960 0.249 0.000 0.283 138 G C 0.672 175.477 174.900 -0.157 0.000 1.178 138 G CA -0.482 44.211 45.100 -0.679 0.000 0.837 138 G HN 0.462 nan 8.290 nan 0.000 0.518 139 I N -0.030 120.340 120.570 -0.335 0.000 2.676 139 I HA 0.039 4.359 4.170 0.249 0.000 0.259 139 I C 0.681 176.669 176.117 -0.216 0.000 1.194 139 I CA 0.156 61.109 61.300 -0.578 0.000 1.473 139 I CB -0.012 37.589 38.000 -0.665 0.000 1.096 139 I HN 0.249 nan 8.210 nan 0.000 0.443 140 N N 2.471 121.124 118.700 -0.079 0.000 2.469 140 N HA 0.215 5.104 4.740 0.249 0.000 0.239 140 N C 0.608 176.146 175.510 0.047 0.000 1.053 140 N CA -0.071 52.974 53.050 -0.008 0.000 0.937 140 N CB 0.947 39.451 38.487 0.028 0.000 1.163 140 N HN 0.345 nan 8.380 nan 0.000 0.509 141 L N 1.584 122.819 121.223 0.020 0.000 2.376 141 L HA -0.055 4.435 4.340 0.249 0.000 0.219 141 L C 1.056 177.857 176.870 -0.114 0.000 1.133 141 L CA 0.564 55.398 54.840 -0.010 0.000 0.816 141 L CB -0.043 42.017 42.059 0.002 0.000 0.933 141 L HN 0.401 nan 8.230 nan 0.000 0.449 142 D N 0.461 120.826 120.400 -0.058 0.000 2.178 142 D HA -0.113 4.677 4.640 0.249 0.000 0.202 142 D C 2.303 178.587 176.300 -0.027 0.000 0.974 142 D CA 1.097 55.054 54.000 -0.071 0.000 0.841 142 D CB 0.169 40.951 40.800 -0.030 0.000 0.953 142 D HN 0.333 nan 8.370 nan 0.000 0.478 143 I N 1.213 121.818 120.570 0.059 0.000 2.252 143 I HA -0.208 4.111 4.170 0.249 0.000 0.245 143 I C 2.494 178.738 176.117 0.212 0.000 1.102 143 I CA 0.767 62.158 61.300 0.152 0.000 1.385 143 I CB -0.301 37.838 38.000 0.232 0.000 1.064 143 I HN -0.085 nan 8.210 nan 0.000 0.414 144 A N 0.724 123.683 122.820 0.233 0.000 1.902 144 A HA -0.253 4.217 4.320 0.249 0.000 0.217 144 A C 2.400 179.978 177.584 -0.010 0.000 1.181 144 A CA 1.753 53.954 52.037 0.273 0.000 0.623 144 A CB -0.491 18.702 19.000 0.322 0.000 0.818 144 A HN 0.306 nan 8.150 nan 0.000 0.443 145 K N -0.509 119.644 120.400 -0.411 0.000 2.057 145 K HA -0.054 4.415 4.320 0.249 0.000 0.206 145 K C 2.210 178.766 176.600 -0.074 0.000 1.050 145 K CA 1.062 57.042 56.287 -0.513 0.000 0.935 145 K CB -0.298 31.833 32.500 -0.615 0.000 0.715 145 K HN 0.386 nan 8.250 nan 0.000 0.439 146 A N 0.960 123.761 122.820 -0.032 0.000 1.940 146 A HA -0.128 4.342 4.320 0.249 0.000 0.219 146 A C 2.229 179.841 177.584 0.047 0.000 1.176 146 A CA 1.901 53.951 52.037 0.023 0.000 0.631 146 A CB -0.634 18.386 19.000 0.034 0.000 0.814 146 A HN 0.451 nan 8.150 nan 0.000 0.446 147 A N -1.376 121.485 122.820 0.068 0.000 2.014 147 A HA -0.051 4.418 4.320 0.249 0.000 0.218 147 A C 1.528 179.011 177.584 -0.168 0.000 1.163 147 A CA 1.445 53.480 52.037 -0.003 0.000 0.652 147 A CB -0.587 18.461 19.000 0.081 0.000 0.808 147 A HN 0.653 nan 8.150 nan 0.000 0.449 148 H N -1.299 117.785 119.070 0.022 0.000 2.507 148 H HA 0.218 4.923 4.556 0.249 0.000 0.294 148 H C 1.496 176.873 175.328 0.082 0.000 1.064 148 H CA 0.090 56.176 56.048 0.063 0.000 1.138 148 H CB 0.349 30.204 29.762 0.154 0.000 1.515 148 H HN 0.418 nan 8.280 nan 0.000 0.547 149 K N 1.310 121.777 120.400 0.111 0.000 2.113 149 K HA -0.175 4.294 4.320 0.249 0.000 0.208 149 K C 1.086 177.729 176.600 0.071 0.000 1.047 149 K CA 1.375 57.712 56.287 0.082 0.000 0.928 149 K CB 0.171 32.698 32.500 0.045 0.000 0.716 149 K HN 0.300 nan 8.250 nan 0.000 0.446 150 K N 0.297 120.729 120.400 0.054 0.000 2.418 150 K HA 0.055 4.525 4.320 0.249 0.000 0.195 150 K C 0.141 176.774 176.600 0.055 0.000 1.035 150 K CA -0.048 56.263 56.287 0.040 0.000 1.003 150 K CB 0.512 33.020 32.500 0.014 0.000 0.793 150 K HN -0.071 nan 8.250 nan 0.000 0.494 151 V N 3.146 123.117 119.914 0.095 0.000 2.450 151 V HA -0.076 4.194 4.120 0.249 0.000 0.281 151 V C 0.808 176.953 176.094 0.086 0.000 1.019 151 V CA 0.514 62.886 62.300 0.120 0.000 1.062 151 V CB 0.798 32.742 31.823 0.201 0.000 0.979 151 V HN 0.199 nan 8.190 nan 0.000 0.477 152 D N 3.153 123.593 120.400 0.067 0.000 2.224 152 D HA -0.036 4.754 4.640 0.249 0.000 0.205 152 D C 0.859 177.176 176.300 0.029 0.000 0.965 152 D CA 0.639 54.665 54.000 0.043 0.000 0.852 152 D CB 0.006 40.827 40.800 0.035 0.000 0.947 152 D HN 0.618 nan 8.370 nan 0.000 0.494 153 N N -0.252 118.467 118.700 0.031 0.000 2.307 153 N HA 0.009 4.899 4.740 0.249 0.000 0.230 153 N C -0.297 175.184 175.510 -0.048 0.000 1.297 153 N CA -0.124 52.916 53.050 -0.018 0.000 0.884 153 N CB 0.789 39.245 38.487 -0.052 0.000 1.115 153 N HN -0.226 nan 8.380 nan 0.000 0.436 154 V N 1.675 121.543 119.914 -0.077 0.000 2.572 154 V HA 0.180 4.450 4.120 0.249 0.000 0.291 154 V C 0.375 176.373 176.094 -0.160 0.000 1.039 154 V CA 0.183 62.429 62.300 -0.090 0.000 1.055 154 V CB -0.232 31.537 31.823 -0.089 0.000 0.969 154 V HN 0.480 nan 8.190 nan 0.000 0.482 155 I N 4.813 125.279 120.570 -0.173 0.000 2.656 155 I HA 0.573 4.893 4.170 0.249 0.000 0.292 155 I C -0.585 175.299 176.117 -0.389 0.000 1.144 155 I CA -0.393 60.707 61.300 -0.334 0.000 1.038 155 I CB 2.048 39.852 38.000 -0.327 0.000 1.244 155 I HN 0.864 nan 8.210 nan 0.000 0.420 156 E N 5.603 125.473 120.200 -0.550 0.000 2.336 156 E HA 0.607 5.107 4.350 0.249 0.000 0.267 156 E C -1.853 174.317 176.600 -0.717 0.000 0.906 156 E CA -0.735 55.417 56.400 -0.412 0.000 0.781 156 E CB 2.401 31.981 29.700 -0.201 0.000 1.261 156 E HN 0.353 nan 8.360 nan 0.000 0.436 157 F N -0.038 119.890 119.950 -0.038 0.000 2.551 157 F HA 0.522 5.199 4.527 0.250 0.000 0.316 157 F C -0.162 175.663 175.800 0.041 0.000 1.089 157 F CA -0.733 57.265 58.000 -0.003 0.000 0.915 157 F CB 2.511 41.519 39.000 0.014 0.000 1.186 157 F HN 0.601 nan 8.300 nan 0.000 0.456 158 E N 1.385 121.735 120.200 0.249 0.000 2.372 158 E HA 0.269 4.769 4.350 0.249 0.000 0.279 158 E C -2.111 174.651 176.600 0.269 0.000 0.946 158 E CA -0.860 55.667 56.400 0.212 0.000 0.769 158 E CB 2.197 31.965 29.700 0.114 0.000 1.230 158 E HN 0.586 nan 8.360 nan 0.000 0.442 159 Y N 4.532 124.923 120.300 0.152 0.000 2.308 159 Y HA 0.606 5.307 4.550 0.252 0.000 0.329 159 Y C -1.831 174.191 175.900 0.204 0.000 1.111 159 Y CA -0.692 57.492 58.100 0.140 0.000 1.179 159 Y CB 0.798 39.305 38.460 0.078 0.000 1.201 159 Y HN 0.463 nan 8.280 nan 0.000 0.483 160 F N 8.873 128.402 119.950 -0.703 0.000 2.605 160 F HA 0.470 5.147 4.527 0.249 0.000 0.320 160 F C -2.792 172.714 175.800 -0.491 0.000 1.159 160 F CA -2.727 54.872 58.000 -0.669 0.000 0.999 160 F CB 2.179 41.026 39.000 -0.256 0.000 1.258 160 F HN 0.405 nan 8.300 nan 0.000 0.464 161 P HA 0.193 nan 4.420 nan 0.000 0.244 161 P C 1.013 178.162 177.300 -0.252 0.000 1.769 161 P CA 0.309 63.133 63.100 -0.460 0.000 1.102 161 P CB -0.133 31.463 31.700 -0.173 0.000 1.937 162 I N 1.708 122.290 120.570 0.020 0.000 2.264 162 I HA -0.242 4.078 4.170 0.249 0.000 0.248 162 I C 2.444 178.862 176.117 0.501 0.000 1.111 162 I CA 1.368 62.928 61.300 0.433 0.000 1.382 162 I CB -0.628 37.624 38.000 0.421 0.000 1.060 162 I HN 0.231 nan 8.210 nan 0.000 0.418 163 E N 1.853 122.246 120.200 0.322 0.000 2.333 163 E HA -0.271 4.228 4.350 0.249 0.000 0.198 163 E C 1.600 178.164 176.600 -0.060 0.000 1.007 163 E CA 1.256 57.800 56.400 0.239 0.000 0.845 163 E CB -0.461 29.386 29.700 0.245 0.000 0.766 163 E HN 0.622 nan 8.360 nan 0.000 0.507 164 Q N 0.036 119.734 119.800 -0.169 0.000 2.488 164 Q HA -0.100 4.390 4.340 0.249 0.000 0.211 164 Q C 1.648 177.133 176.000 -0.858 0.000 0.967 164 Q CA 0.897 56.188 55.803 -0.853 0.000 0.926 164 Q CB -0.523 27.615 28.738 -1.001 0.000 0.992 164 Q HN 0.600 nan 8.270 nan 0.000 0.506 165 Y N 0.124 120.235 120.300 -0.316 0.000 2.181 165 Y HA -0.281 4.422 4.550 0.255 0.000 0.284 165 Y C 1.961 177.660 175.900 -0.334 0.000 1.179 165 Y CA 1.414 59.382 58.100 -0.220 0.000 1.179 165 Y CB -0.461 38.063 38.460 0.107 0.000 0.973 165 Y HN -0.134 nan 8.280 nan 0.000 0.519 166 K N 1.331 121.244 120.400 -0.813 0.000 2.026 166 K HA -0.159 4.311 4.320 0.249 0.000 0.208 166 K C 2.099 178.329 176.600 -0.616 0.000 1.048 166 K CA 2.221 58.141 56.287 -0.611 0.000 0.929 166 K CB -0.416 31.726 32.500 -0.596 0.000 0.713 166 K HN 0.710 nan 8.250 nan 0.000 0.439 167 I N -2.190 117.761 120.570 -1.032 0.000 2.830 167 I HA -0.122 4.198 4.170 0.249 0.000 0.263 167 I C 1.145 176.550 176.117 -1.187 0.000 1.230 167 I CA 1.123 61.520 61.300 -1.505 0.000 1.480 167 I CB -0.265 36.723 38.000 -1.687 0.000 1.095 167 I HN 0.131 nan 8.210 nan 0.000 0.455 168 H N 0.678 119.304 119.070 -0.739 0.000 2.539 168 H HA 0.354 5.059 4.556 0.248 0.000 0.269 168 H C 0.685 175.855 175.328 -0.262 0.000 0.980 168 H CA -0.151 55.579 56.048 -0.530 0.000 1.152 168 H CB -0.003 29.333 29.762 -0.710 0.000 1.407 168 H HN 0.368 nan 8.280 nan 0.000 0.564 169 M N 0.976 120.505 119.600 -0.118 0.000 2.252 169 M HA -0.062 4.568 4.480 0.249 0.000 0.333 169 M C 1.383 177.693 176.300 0.017 0.000 1.111 169 M CA 0.337 55.630 55.300 -0.012 0.000 1.140 169 M CB 0.631 33.223 32.600 -0.013 0.000 1.538 169 M HN 0.163 nan 8.290 nan 0.000 0.448 170 N N 0.825 119.539 118.700 0.024 0.000 2.149 170 N HA -0.192 4.698 4.740 0.249 0.000 0.188 170 N C 0.079 175.603 175.510 0.022 0.000 1.019 170 N CA 1.430 54.494 53.050 0.023 0.000 0.857 170 N CB -0.031 38.467 38.487 0.017 0.000 0.997 170 N HN 0.660 nan 8.380 nan 0.000 0.426 171 D N -0.461 119.948 120.400 0.016 0.000 2.460 171 D HA -0.022 4.768 4.640 0.249 0.000 0.229 171 D C -0.235 176.046 176.300 -0.033 0.000 1.170 171 D CA -0.422 53.570 54.000 -0.013 0.000 0.827 171 D CB -0.673 40.112 40.800 -0.025 0.000 0.973 171 D HN 0.159 nan 8.370 nan 0.000 0.496 172 F N 2.291 122.167 119.950 -0.123 0.000 2.429 172 F HA 0.309 4.984 4.527 0.247 0.000 0.348 172 F C 0.008 175.726 175.800 -0.137 0.000 1.109 172 F CA -0.222 57.685 58.000 -0.155 0.000 1.232 172 F CB 0.766 39.644 39.000 -0.203 0.000 1.157 172 F HN 0.101 nan 8.300 nan 0.000 0.564 173 Q N 5.600 124.621 119.800 -1.298 0.000 2.353 173 Q HA 0.480 4.970 4.340 0.249 0.000 0.275 173 Q C -1.934 173.453 176.000 -1.021 0.000 1.029 173 Q CA -1.066 54.193 55.803 -0.907 0.000 0.848 173 Q CB 1.619 30.104 28.738 -0.422 0.000 1.390 173 Q HN 0.759 nan 8.270 nan 0.000 0.401 174 L N 1.716 122.562 121.223 -0.628 0.000 2.467 174 L HA 0.260 4.750 4.340 0.249 0.000 0.270 174 L C 0.148 176.815 176.870 -0.338 0.000 1.205 174 L CA -0.256 54.316 54.840 -0.447 0.000 0.828 174 L CB 0.898 42.708 42.059 -0.414 0.000 1.101 174 L HN 0.724 nan 8.230 nan 0.000 0.479 175 S N 0.890 116.440 115.700 -0.249 0.000 2.576 175 S HA 0.235 4.855 4.470 0.249 0.000 0.276 175 S C -0.071 174.462 174.600 -0.112 0.000 1.339 175 S CA -0.712 57.395 58.200 -0.154 0.000 1.039 175 S CB 1.081 64.231 63.200 -0.085 0.000 0.902 175 S HN 0.338 nan 8.310 nan 0.000 0.516 176 K N 1.973 122.322 120.400 -0.085 0.000 2.098 176 K HA 0.436 4.906 4.320 0.249 0.000 0.244 176 K C -2.674 173.914 176.600 -0.019 0.000 1.014 176 K CA -1.860 54.396 56.287 -0.052 0.000 0.917 176 K CB -0.241 32.225 32.500 -0.057 0.000 1.072 176 K HN 0.248 nan 8.250 nan 0.000 0.477 177 P HA -0.017 nan 4.420 nan 0.000 0.265 177 P C -0.826 176.466 177.300 -0.013 0.000 1.193 177 P CA 0.049 63.150 63.100 0.002 0.000 0.765 177 P CB 0.631 32.333 31.700 0.003 0.000 0.823 178 T N 0.738 115.284 114.554 -0.015 0.000 2.900 178 T HA 0.412 4.911 4.350 0.249 0.000 0.295 178 T C -0.491 174.196 174.700 -0.022 0.000 1.044 178 T CA -1.157 60.929 62.100 -0.024 0.000 0.995 178 T CB 0.925 69.774 68.868 -0.033 0.000 1.072 178 T HN 0.097 nan 8.240 nan 0.000 0.473 179 K N 2.656 123.042 120.400 -0.024 0.000 2.489 179 K HA 0.189 4.658 4.320 0.249 0.000 0.278 179 K C 0.105 176.690 176.600 -0.024 0.000 1.000 179 K CA -0.270 56.004 56.287 -0.022 0.000 1.012 179 K CB 0.366 32.852 32.500 -0.022 0.000 0.903 179 K HN 0.353 nan 8.250 nan 0.000 0.485 180 K N 2.345 122.733 120.400 -0.021 0.000 2.248 180 K HA 0.073 4.542 4.320 0.249 0.000 0.281 180 K C 0.704 177.291 176.600 -0.021 0.000 1.054 180 K CA -0.091 56.183 56.287 -0.022 0.000 0.903 180 K CB 1.358 33.846 32.500 -0.020 0.000 1.077 180 K HN 0.768 nan 8.250 nan 0.000 0.474 181 T N -0.475 114.064 114.554 -0.025 0.000 3.043 181 T HA 0.346 4.846 4.350 0.249 0.000 0.272 181 T C 0.521 175.207 174.700 -0.024 0.000 0.990 181 T CA -0.199 61.887 62.100 -0.023 0.000 0.897 181 T CB 0.103 68.956 68.868 -0.026 0.000 1.111 181 T HN 0.311 nan 8.240 nan 0.000 0.529 182 L N 0.395 121.603 121.223 -0.026 0.000 2.376 182 L HA 0.558 5.048 4.340 0.249 0.000 0.258 182 L C -0.017 176.836 176.870 -0.029 0.000 1.013 182 L CA -1.040 53.784 54.840 -0.027 0.000 0.822 182 L CB 2.330 44.373 42.059 -0.027 0.000 1.388 182 L HN -0.181 nan 8.230 nan 0.000 0.413 183 D N -0.021 120.360 120.400 -0.032 0.000 2.214 183 D HA 0.126 4.916 4.640 0.249 0.000 0.217 183 D C -0.020 176.255 176.300 -0.043 0.000 0.973 183 D CA 1.308 55.285 54.000 -0.038 0.000 0.880 183 D CB 0.652 41.429 40.800 -0.039 0.000 1.031 183 D HN 0.089 nan 8.370 nan 0.000 0.468 184 V N 1.182 121.071 119.914 -0.041 0.000 2.789 184 V HA 0.469 4.739 4.120 0.249 0.000 0.311 184 V C -0.438 175.642 176.094 -0.023 0.000 1.073 184 V CA -0.850 61.426 62.300 -0.041 0.000 0.921 184 V CB 2.986 34.779 31.823 -0.050 0.000 1.009 184 V HN -0.008 nan 8.190 nan 0.000 0.426 185 I N 3.294 123.865 120.570 0.001 0.000 2.730 185 I HA 0.681 5.001 4.170 0.249 0.000 0.298 185 I C -2.064 174.090 176.117 0.060 0.000 1.089 185 I CA -0.864 60.472 61.300 0.060 0.000 1.041 185 I CB 2.455 40.522 38.000 0.112 0.000 1.235 185 I HN 0.793 nan 8.210 nan 0.000 0.423 186 Y N 5.284 125.484 120.300 -0.167 0.000 2.396 186 Y HA 0.697 5.398 4.550 0.251 0.000 0.332 186 Y C -0.686 174.789 175.900 -0.708 0.000 1.034 186 Y CA -0.621 57.225 58.100 -0.423 0.000 1.057 186 Y CB 1.988 40.082 38.460 -0.610 0.000 1.220 186 Y HN 0.528 nan 8.280 nan 0.000 0.440 187 G N 2.433 110.358 108.800 -1.458 0.000 2.470 187 G HA2 0.667 4.777 3.960 0.249 0.000 0.320 187 G HA3 0.667 4.777 3.960 0.249 0.000 0.320 187 G C -0.602 173.559 174.900 -1.231 0.000 1.245 187 G CA -0.334 43.528 45.100 -2.063 0.000 0.935 187 G HN 1.264 nan 8.290 nan 0.000 0.476 188 G N -0.009 108.459 108.800 -0.553 0.000 2.317 188 G HA2 0.618 4.728 3.960 0.249 0.000 0.293 188 G HA3 0.618 4.728 3.960 0.249 0.000 0.293 188 G C -0.392 174.674 174.900 0.277 0.000 1.287 188 G CA 0.301 45.304 45.100 -0.161 0.000 0.850 188 G HN 1.534 nan 8.290 nan 0.000 0.515 189 S N -1.297 114.569 115.700 0.277 0.000 2.767 189 S HA 0.657 5.276 4.470 0.249 0.000 0.300 189 S C 0.804 175.662 174.600 0.429 0.000 1.123 189 S CA -0.207 58.192 58.200 0.331 0.000 0.992 189 S CB 1.619 64.942 63.200 0.205 0.000 1.138 189 S HN 1.217 nan 8.310 nan 0.000 0.550 190 F N 1.663 121.710 119.950 0.162 0.000 2.502 190 F HA 0.266 4.942 4.527 0.249 0.000 0.298 190 F C 1.383 177.211 175.800 0.048 0.000 1.111 190 F CA 0.594 58.638 58.000 0.073 0.000 1.445 190 F CB -0.572 38.361 39.000 -0.113 0.000 1.081 190 F HN 0.747 nan 8.300 nan 0.000 0.558 191 R N 0.426 120.946 120.500 0.032 0.000 3.416 191 R HA -0.242 4.248 4.340 0.249 0.000 0.263 191 R C 0.637 176.830 176.300 -0.179 0.000 1.053 191 R CA 0.583 56.642 56.100 -0.069 0.000 0.705 191 R CB -2.562 27.686 30.300 -0.086 0.000 1.124 191 R HN 0.321 nan 8.270 nan 0.000 0.444 192 S N -2.197 113.442 115.700 -0.101 0.000 3.445 192 S HA -0.244 4.376 4.470 0.249 0.000 0.319 192 S C 1.241 175.672 174.600 -0.282 0.000 1.209 192 S CA 1.849 60.007 58.200 -0.070 0.000 0.934 192 S CB -1.171 62.012 63.200 -0.028 0.000 0.999 192 S HN 1.338 nan 8.310 nan 0.000 0.582 193 G N -0.054 108.183 108.800 -0.938 0.000 2.162 193 G HA2 -0.352 3.758 3.960 0.249 0.000 0.260 193 G HA3 -0.352 3.758 3.960 0.249 0.000 0.260 193 G C 0.543 175.172 174.900 -0.453 0.000 0.976 193 G CA 0.576 45.111 45.100 -0.941 0.000 0.655 193 G HN 0.551 nan 8.290 nan 0.000 0.533 194 Q N -0.663 118.924 119.800 -0.355 0.000 2.364 194 Q HA 0.008 4.498 4.340 0.249 0.000 0.209 194 Q C 2.190 178.060 176.000 -0.216 0.000 0.977 194 Q CA 1.390 57.058 55.803 -0.226 0.000 0.885 194 Q CB 0.072 28.689 28.738 -0.201 0.000 0.941 194 Q HN 0.737 nan 8.270 nan 0.000 0.464 195 R N 0.004 120.353 120.500 -0.252 0.000 2.600 195 R HA 0.087 4.577 4.340 0.249 0.000 0.392 195 R C 1.287 177.488 176.300 -0.165 0.000 1.032 195 R CA -0.038 55.957 56.100 -0.176 0.000 1.139 195 R CB 0.537 30.767 30.300 -0.118 0.000 1.400 195 R HN 0.123 nan 8.270 nan 0.000 0.566 196 E N -0.078 119.987 120.200 -0.225 0.000 2.085 196 E HA -0.205 4.295 4.350 0.249 0.000 0.194 196 E C 1.357 177.775 176.600 -0.304 0.000 0.994 196 E CA 1.640 57.965 56.400 -0.124 0.000 0.801 196 E CB 0.082 29.765 29.700 -0.028 0.000 0.743 196 E HN 0.197 nan 8.360 nan 0.000 0.453 197 S N -0.198 115.094 115.700 -0.680 0.000 2.370 197 S HA -0.144 4.476 4.470 0.249 0.000 0.226 197 S C 1.829 176.202 174.600 -0.377 0.000 1.033 197 S CA 1.142 58.798 58.200 -0.907 0.000 1.011 197 S CB -0.061 62.651 63.200 -0.813 0.000 0.852 197 S HN 0.159 nan 8.310 nan 0.000 0.457 198 K N 0.568 120.845 120.400 -0.205 0.000 2.103 198 K HA 0.071 4.541 4.320 0.249 0.000 0.204 198 K C 2.169 178.772 176.600 0.005 0.000 1.052 198 K CA 1.067 57.332 56.287 -0.037 0.000 0.945 198 K CB -0.487 32.026 32.500 0.022 0.000 0.722 198 K HN 0.475 nan 8.250 nan 0.000 0.443 199 M N 0.414 119.995 119.600 -0.032 0.000 2.086 199 M HA -0.154 4.476 4.480 0.249 0.000 0.261 199 M C 2.289 178.591 176.300 0.004 0.000 1.067 199 M CA 1.298 56.615 55.300 0.030 0.000 1.116 199 M CB -0.344 32.452 32.600 0.327 0.000 1.348 199 M HN -0.169 nan 8.290 nan 0.000 0.407 200 V N 0.274 120.061 119.914 -0.212 0.000 2.343 200 V HA -0.250 4.020 4.120 0.249 0.000 0.247 200 V C 2.266 178.264 176.094 -0.161 0.000 1.051 200 V CA 2.198 64.218 62.300 -0.465 0.000 1.036 200 V CB -0.726 30.828 31.823 -0.448 0.000 0.654 200 V HN 0.474 nan 8.190 nan 0.000 0.451 201 E N 0.381 120.469 120.200 -0.187 0.000 2.051 201 E HA -0.212 4.288 4.350 0.249 0.000 0.192 201 E C 1.756 178.160 176.600 -0.327 0.000 0.991 201 E CA 1.989 58.215 56.400 -0.291 0.000 0.799 201 E CB -0.302 29.110 29.700 -0.479 0.000 0.748 201 E HN 0.571 nan 8.360 nan 0.000 0.449 202 F N -0.773 119.140 119.950 -0.061 0.000 2.698 202 F HA 0.257 4.934 4.527 0.250 0.000 0.295 202 F C 1.569 177.328 175.800 -0.067 0.000 1.124 202 F CA 0.387 58.344 58.000 -0.072 0.000 1.426 202 F CB 0.378 39.304 39.000 -0.123 0.000 1.120 202 F HN 0.008 nan 8.300 nan 0.000 0.583 203 L N -2.313 118.993 121.223 0.139 0.000 2.781 203 L HA 0.239 4.729 4.340 0.249 0.000 0.245 203 L C -0.538 176.346 176.870 0.023 0.000 1.118 203 L CA -0.016 54.855 54.840 0.050 0.000 0.918 203 L CB 0.232 42.278 42.059 -0.021 0.000 1.246 203 L HN -0.185 nan 8.230 nan 0.000 0.526 204 F N 0.224 120.075 119.950 -0.165 0.000 2.470 204 F HA 0.332 5.008 4.527 0.249 0.000 0.329 204 F C 0.667 176.433 175.800 -0.057 0.000 1.072 204 F CA -1.293 56.602 58.000 -0.175 0.000 0.989 204 F CB 0.878 39.715 39.000 -0.272 0.000 1.193 204 F HN -0.028 nan 8.300 nan 0.000 0.481 205 D N 0.208 120.705 120.400 0.162 0.000 2.751 205 D HA -0.186 4.604 4.640 0.249 0.000 0.233 205 D C 1.283 177.623 176.300 0.067 0.000 1.149 205 D CA 1.364 55.442 54.000 0.130 0.000 0.682 205 D CB -1.137 39.769 40.800 0.175 0.000 1.068 205 D HN 0.740 nan 8.370 nan 0.000 0.429 206 T N -4.396 110.178 114.554 0.032 0.000 3.057 206 T HA 0.343 4.842 4.350 0.249 0.000 0.254 206 T C 1.758 176.464 174.700 0.010 0.000 1.094 206 T CA 1.032 63.142 62.100 0.017 0.000 1.088 206 T CB 0.764 69.636 68.868 0.006 0.000 0.934 206 T HN 0.612 nan 8.240 nan 0.000 0.497 207 G N 1.262 110.068 108.800 0.009 0.000 2.168 207 G HA2 -0.221 3.889 3.960 0.249 0.000 0.263 207 G HA3 -0.221 3.889 3.960 0.249 0.000 0.263 207 G C -0.059 174.839 174.900 -0.004 0.000 0.977 207 G CA 0.559 45.663 45.100 0.007 0.000 0.659 207 G HN 0.633 nan 8.290 nan 0.000 0.533 208 L N -0.606 120.607 121.223 -0.016 0.000 2.331 208 L HA 0.532 5.021 4.340 0.249 0.000 0.268 208 L C 0.499 177.346 176.870 -0.037 0.000 1.015 208 L CA -1.268 53.558 54.840 -0.024 0.000 0.807 208 L CB 1.077 43.119 42.059 -0.028 0.000 1.293 208 L HN 0.070 nan 8.230 nan 0.000 0.451 209 N N 1.759 120.438 118.700 -0.035 0.000 2.482 209 N HA 0.380 5.270 4.740 0.249 0.000 0.242 209 N C -1.173 174.304 175.510 -0.054 0.000 1.100 209 N CA 0.057 53.082 53.050 -0.042 0.000 0.946 209 N CB -0.052 38.417 38.487 -0.029 0.000 1.227 209 N HN 0.383 nan 8.380 nan 0.000 0.508 210 I N 1.153 121.675 120.570 -0.080 0.000 2.530 210 I HA 0.359 4.678 4.170 0.249 0.000 0.297 210 I C 0.063 176.112 176.117 -0.114 0.000 1.011 210 I CA -0.889 60.355 61.300 -0.095 0.000 1.107 210 I CB 2.088 40.012 38.000 -0.126 0.000 1.285 210 I HN 0.398 nan 8.210 nan 0.000 0.436 211 E N 4.833 124.994 120.200 -0.065 0.000 2.248 211 E HA 0.392 4.892 4.350 0.249 0.000 0.267 211 E C -1.909 174.720 176.600 0.048 0.000 0.877 211 E CA -0.609 55.772 56.400 -0.031 0.000 0.759 211 E CB 2.169 31.890 29.700 0.035 0.000 1.182 211 E HN 0.392 nan 8.360 nan 0.000 0.418 212 F N 6.630 126.446 119.950 -0.224 0.000 2.382 212 F HA 0.392 5.068 4.527 0.249 0.000 0.361 212 F C -1.463 174.359 175.800 0.037 0.000 1.109 212 F CA -1.502 56.394 58.000 -0.173 0.000 1.031 212 F CB 0.233 38.862 39.000 -0.618 0.000 1.234 212 F HN 0.399 nan 8.300 nan 0.000 0.445 213 F N 3.246 123.396 119.950 0.333 0.000 2.450 213 F HA 0.984 5.659 4.527 0.248 0.000 0.328 213 F C 0.308 176.312 175.800 0.340 0.000 1.068 213 F CA -0.437 57.718 58.000 0.257 0.000 1.007 213 F CB 0.907 39.973 39.000 0.109 0.000 1.251 213 F HN 0.848 nan 8.300 nan 0.000 0.492 214 G N 2.099 111.135 108.800 0.394 0.000 2.342 214 G HA2 -0.193 3.917 3.960 0.249 0.000 0.220 214 G HA3 -0.193 3.917 3.960 0.249 0.000 0.220 214 G C -0.559 174.490 174.900 0.248 0.000 1.243 214 G CA -0.355 44.898 45.100 0.255 0.000 1.083 214 G HN 0.847 nan 8.290 nan 0.000 0.500 215 N N 0.991 119.818 118.700 0.212 0.000 2.398 215 N HA 0.469 5.359 4.740 0.249 0.000 0.188 215 N C 0.926 176.507 175.510 0.119 0.000 1.122 215 N CA 0.643 53.786 53.050 0.156 0.000 0.866 215 N CB 0.408 38.974 38.487 0.132 0.000 0.970 215 N HN 0.902 nan 8.380 nan 0.000 0.462 216 A N 0.847 123.757 122.820 0.149 0.000 2.332 216 A HA 0.554 5.024 4.320 0.249 0.000 0.258 216 A C 0.265 177.715 177.584 -0.223 0.000 1.087 216 A CA -0.088 51.938 52.037 -0.019 0.000 0.802 216 A CB 0.601 19.566 19.000 -0.059 0.000 1.042 216 A HN 0.205 nan 8.150 nan 0.000 0.489 217 R N -0.479 119.701 120.500 -0.534 0.000 2.771 217 R HA 0.264 4.754 4.340 0.249 0.000 0.274 217 R C 0.485 176.169 176.300 -1.027 0.000 0.987 217 R CA -0.649 54.994 56.100 -0.762 0.000 0.908 217 R CB 1.652 31.724 30.300 -0.381 0.000 1.213 217 R HN 0.967 nan 8.270 nan 0.000 0.468 218 E N 1.910 121.429 120.200 -1.136 0.000 2.118 218 E HA -0.251 4.249 4.350 0.249 0.000 0.195 218 E C 1.115 177.696 176.600 -0.033 0.000 0.992 218 E CA 1.953 58.028 56.400 -0.541 0.000 0.804 218 E CB 0.237 29.820 29.700 -0.195 0.000 0.741 218 E HN 0.455 nan 8.360 nan 0.000 0.458 219 K N 0.091 120.418 120.400 -0.122 0.000 2.362 219 K HA -0.149 4.320 4.320 0.249 0.000 0.200 219 K C 1.780 178.298 176.600 -0.136 0.000 1.046 219 K CA 1.354 57.611 56.287 -0.049 0.000 0.952 219 K CB 0.005 32.461 32.500 -0.073 0.000 0.753 219 K HN 0.164 nan 8.250 nan 0.000 0.466 220 Q N -0.095 119.487 119.800 -0.363 0.000 2.311 220 Q HA 0.053 4.543 4.340 0.249 0.000 0.203 220 Q C -0.241 175.328 176.000 -0.717 0.000 0.954 220 Q CA 0.396 55.742 55.803 -0.761 0.000 0.885 220 Q CB 0.079 27.934 28.738 -1.472 0.000 0.963 220 Q HN 0.321 nan 8.270 nan 0.000 0.471 221 F N 2.097 121.952 119.950 -0.159 0.000 2.661 221 F HA 0.091 4.768 4.527 0.249 0.000 0.356 221 F C 1.010 177.024 175.800 0.357 0.000 1.244 221 F CA 0.091 58.214 58.000 0.206 0.000 1.290 221 F CB 0.107 39.259 39.000 0.253 0.000 1.677 221 F HN -0.017 nan 8.300 nan 0.000 0.649 222 K N -0.800 119.761 120.400 0.268 0.000 2.438 222 K HA 0.128 4.598 4.320 0.249 0.000 0.205 222 K C 0.158 176.838 176.600 0.133 0.000 1.033 222 K CA -0.425 55.970 56.287 0.181 0.000 1.089 222 K CB 0.233 32.777 32.500 0.074 0.000 0.857 222 K HN 0.134 nan 8.250 nan 0.000 0.522 223 N N 3.650 122.466 118.700 0.193 0.000 2.420 223 N HA 0.061 4.951 4.740 0.249 0.000 0.262 223 N C -1.424 174.079 175.510 -0.013 0.000 1.144 223 N CA -1.777 51.325 53.050 0.086 0.000 0.952 223 N CB 1.287 39.860 38.487 0.144 0.000 1.081 223 N HN 0.026 nan 8.380 nan 0.000 0.480 224 P HA -0.123 nan 4.420 nan 0.000 0.225 224 P C 0.415 177.604 177.300 -0.185 0.000 1.148 224 P CA 1.167 64.201 63.100 -0.110 0.000 0.779 224 P CB 0.427 32.072 31.700 -0.092 0.000 0.780 225 K N -1.068 119.111 120.400 -0.367 0.000 2.283 225 K HA -0.071 4.399 4.320 0.249 0.000 0.202 225 K C 0.090 176.355 176.600 -0.558 0.000 1.048 225 K CA 0.901 56.855 56.287 -0.556 0.000 0.948 225 K CB -0.233 31.730 32.500 -0.895 0.000 0.742 225 K HN 0.293 nan 8.250 nan 0.000 0.458 226 Y N 1.409 121.743 120.300 0.057 0.000 2.863 226 Y HA 0.260 4.959 4.550 0.250 0.000 0.348 226 Y C -2.371 173.602 175.900 0.122 0.000 1.028 226 Y CA -3.914 54.232 58.100 0.077 0.000 1.213 226 Y CB -0.108 38.403 38.460 0.086 0.000 1.120 226 Y HN -0.046 nan 8.280 nan 0.000 0.598 227 P HA 0.062 nan 4.420 nan 0.000 0.269 227 P C -0.393 177.024 177.300 0.194 0.000 1.209 227 P CA 0.248 63.382 63.100 0.057 0.000 0.776 227 P CB 1.202 32.902 31.700 0.000 0.000 0.876 228 W N 0.303 121.639 121.300 0.060 0.000 3.137 228 W HA 0.362 5.172 4.660 0.250 0.000 0.324 228 W C -0.918 175.672 176.519 0.118 0.000 1.253 228 W CA -0.814 56.590 57.345 0.099 0.000 1.183 228 W CB 0.747 30.293 29.460 0.142 0.000 1.424 228 W HN 0.139 nan 8.180 nan 0.000 0.566 229 T N 0.522 115.341 114.554 0.443 0.000 3.087 229 T HA 0.079 4.579 4.350 0.249 0.000 0.237 229 T C -0.036 174.949 174.700 0.475 0.000 0.990 229 T CA 0.691 62.955 62.100 0.274 0.000 1.160 229 T CB 0.465 69.430 68.868 0.161 0.000 0.923 229 T HN 0.265 nan 8.240 nan 0.000 0.442 230 K N 1.329 122.006 120.400 0.461 0.000 2.323 230 K HA 0.703 5.172 4.320 0.249 0.000 0.259 230 K C -1.072 175.619 176.600 0.152 0.000 0.947 230 K CA -0.557 55.926 56.287 0.326 0.000 0.819 230 K CB 1.568 34.156 32.500 0.148 0.000 1.109 230 K HN 0.267 nan 8.250 nan 0.000 0.429 231 A N 4.583 127.350 122.820 -0.089 0.000 2.264 231 A HA 0.628 5.098 4.320 0.249 0.000 0.304 231 A C -2.325 174.866 177.584 -0.655 0.000 1.100 231 A CA -1.391 50.152 52.037 -0.824 0.000 0.839 231 A CB 0.114 18.628 19.000 -0.811 0.000 1.121 231 A HN 0.616 nan 8.150 nan 0.000 0.496 232 P HA 0.288 nan 4.420 nan 0.000 0.275 232 P C -0.624 176.379 177.300 -0.495 0.000 1.266 232 P CA -0.295 62.432 63.100 -0.622 0.000 0.793 232 P CB 0.491 31.775 31.700 -0.694 0.000 1.074 233 V N 1.032 120.761 119.914 -0.309 0.000 2.488 233 V HA 0.112 4.381 4.120 0.249 0.000 0.277 233 V C 0.205 176.176 176.094 -0.206 0.000 1.046 233 V CA 0.169 62.378 62.300 -0.152 0.000 0.986 233 V CB -0.775 31.009 31.823 -0.065 0.000 0.989 233 V HN 0.296 nan 8.190 nan 0.000 0.475 234 F N 3.576 123.501 119.950 -0.043 0.000 2.410 234 F HA 0.561 5.237 4.527 0.249 0.000 0.349 234 F C 0.811 176.638 175.800 0.045 0.000 1.117 234 F CA -0.332 57.665 58.000 -0.006 0.000 1.104 234 F CB 1.724 40.669 39.000 -0.091 0.000 1.122 234 F HN 0.586 nan 8.300 nan 0.000 0.483 235 T N -0.237 114.468 114.554 0.251 0.000 2.926 235 T HA 0.802 5.302 4.350 0.249 0.000 0.289 235 T C 0.288 175.127 174.700 0.232 0.000 1.054 235 T CA -0.890 61.329 62.100 0.197 0.000 1.015 235 T CB 1.511 70.468 68.868 0.147 0.000 1.167 235 T HN 0.682 nan 8.240 nan 0.000 0.526 236 G N 0.374 109.278 108.800 0.172 0.000 2.621 236 G HA2 0.470 4.579 3.960 0.249 0.000 0.271 236 G HA3 0.470 4.579 3.960 0.249 0.000 0.271 236 G C -0.221 174.810 174.900 0.218 0.000 1.236 236 G CA -1.087 44.115 45.100 0.171 0.000 0.958 236 G HN 1.052 nan 8.290 nan 0.000 0.512 237 K N -1.098 119.417 120.400 0.191 0.000 2.168 237 K HA 0.522 4.992 4.320 0.249 0.000 0.258 237 K C 0.040 176.747 176.600 0.178 0.000 1.010 237 K CA -0.303 56.116 56.287 0.220 0.000 0.929 237 K CB 1.234 33.840 32.500 0.176 0.000 0.998 237 K HN 0.561 nan 8.250 nan 0.000 0.479 238 I N -2.884 117.804 120.570 0.198 0.000 3.042 238 I HA 0.479 4.799 4.170 0.249 0.000 0.310 238 I C -2.749 173.448 176.117 0.133 0.000 1.117 238 I CA -3.219 58.152 61.300 0.118 0.000 1.003 238 I CB 1.693 39.717 38.000 0.039 0.000 1.228 238 I HN 0.396 nan 8.210 nan 0.000 0.443 239 P HA 0.264 nan 4.420 nan 0.000 0.269 239 P C 0.642 178.025 177.300 0.138 0.000 1.215 239 P CA -0.365 62.806 63.100 0.119 0.000 0.780 239 P CB 0.644 32.396 31.700 0.087 0.000 0.898 240 M N 1.650 121.362 119.600 0.186 0.000 2.144 240 M HA -0.197 4.432 4.480 0.249 0.000 0.260 240 M C 1.514 177.906 176.300 0.152 0.000 1.067 240 M CA 1.799 57.225 55.300 0.210 0.000 1.095 240 M CB -0.510 32.289 32.600 0.331 0.000 1.365 240 M HN 0.463 nan 8.290 nan 0.000 0.406 241 N N -0.075 118.706 118.700 0.136 0.000 2.571 241 N HA -0.121 4.769 4.740 0.249 0.000 0.189 241 N C 1.019 176.522 175.510 -0.012 0.000 1.154 241 N CA 0.972 54.040 53.050 0.030 0.000 0.907 241 N CB -0.346 38.147 38.487 0.010 0.000 0.977 241 N HN 0.437 nan 8.380 nan 0.000 0.449 242 M N -0.267 119.339 119.600 0.009 0.000 2.333 242 M HA 0.175 4.805 4.480 0.249 0.000 0.257 242 M C 1.072 177.349 176.300 -0.038 0.000 1.078 242 M CA -0.182 55.100 55.300 -0.029 0.000 1.005 242 M CB 0.801 33.380 32.600 -0.035 0.000 1.444 242 M HN -0.120 nan 8.290 nan 0.000 0.496 243 V N -0.464 119.464 119.914 0.024 0.000 2.343 243 V HA -0.245 4.024 4.120 0.249 0.000 0.247 243 V C 2.169 178.283 176.094 0.032 0.000 1.051 243 V CA 2.117 64.464 62.300 0.079 0.000 1.036 243 V CB -0.524 31.394 31.823 0.159 0.000 0.654 243 V HN 0.435 nan 8.190 nan 0.000 0.451 244 S N -1.102 114.601 115.700 0.005 0.000 2.402 244 S HA -0.195 4.425 4.470 0.249 0.000 0.229 244 S C 1.986 176.560 174.600 -0.045 0.000 1.021 244 S CA 1.361 59.557 58.200 -0.007 0.000 0.974 244 S CB -0.200 62.992 63.200 -0.014 0.000 0.800 244 S HN 0.689 nan 8.310 nan 0.000 0.484 245 E N 0.923 121.079 120.200 -0.074 0.000 2.072 245 E HA -0.177 4.322 4.350 0.249 0.000 0.191 245 E C 2.007 178.536 176.600 -0.119 0.000 0.985 245 E CA 0.963 57.308 56.400 -0.091 0.000 0.801 245 E CB 0.011 29.654 29.700 -0.095 0.000 0.750 245 E HN 0.153 nan 8.360 nan 0.000 0.452 246 K N 1.120 121.414 120.400 -0.177 0.000 2.025 246 K HA -0.113 4.357 4.320 0.249 0.000 0.207 246 K C 1.717 178.185 176.600 -0.221 0.000 1.049 246 K CA 1.531 57.633 56.287 -0.309 0.000 0.933 246 K CB -0.201 31.910 32.500 -0.647 0.000 0.714 246 K HN 0.043 nan 8.250 nan 0.000 0.438 247 N N 0.230 118.871 118.700 -0.098 0.000 2.205 247 N HA -0.108 4.782 4.740 0.249 0.000 0.186 247 N C 1.486 176.982 175.510 -0.023 0.000 1.015 247 N CA 1.394 54.446 53.050 0.003 0.000 0.862 247 N CB -0.390 38.122 38.487 0.042 0.000 0.986 247 N HN 0.145 nan 8.380 nan 0.000 0.429 248 S N 1.048 116.724 115.700 -0.040 0.000 2.500 248 S HA -0.133 4.487 4.470 0.249 0.000 0.239 248 S C 1.679 176.255 174.600 -0.040 0.000 0.989 248 S CA 0.572 58.753 58.200 -0.032 0.000 0.951 248 S CB -0.170 63.008 63.200 -0.035 0.000 0.759 248 S HN 0.609 nan 8.310 nan 0.000 0.523 249 Q N 0.555 120.321 119.800 -0.057 0.000 2.472 249 Q HA 0.326 4.816 4.340 0.249 0.000 0.208 249 Q C 0.560 176.536 176.000 -0.040 0.000 0.958 249 Q CA 0.348 56.120 55.803 -0.053 0.000 0.932 249 Q CB -0.071 28.625 28.738 -0.070 0.000 1.007 249 Q HN 0.413 nan 8.270 nan 0.000 0.508 250 A N 0.691 123.491 122.820 -0.033 0.000 2.311 250 A HA 0.445 4.915 4.320 0.249 0.000 0.334 250 A C 0.802 178.366 177.584 -0.033 0.000 1.139 250 A CA -0.788 51.231 52.037 -0.029 0.000 0.830 250 A CB 0.769 19.757 19.000 -0.021 0.000 1.234 250 A HN 0.158 nan 8.150 nan 0.000 0.483 251 I N 0.197 120.743 120.570 -0.039 0.000 2.252 251 I HA -0.044 4.275 4.170 0.249 0.000 0.245 251 I C 1.336 177.417 176.117 -0.060 0.000 1.102 251 I CA 2.137 63.408 61.300 -0.049 0.000 1.385 251 I CB -1.139 36.828 38.000 -0.056 0.000 1.064 251 I HN 0.689 nan 8.210 nan 0.000 0.414 252 A N -0.177 122.606 122.820 -0.060 0.000 2.498 252 A HA 0.826 5.295 4.320 0.249 0.000 0.298 252 A C -1.000 176.549 177.584 -0.060 0.000 1.075 252 A CA -0.202 51.792 52.037 -0.072 0.000 0.714 252 A CB 1.719 20.663 19.000 -0.094 0.000 1.299 252 A HN 0.161 nan 8.150 nan 0.000 0.407 253 A N 0.609 123.388 122.820 -0.068 0.000 2.371 253 A HA 0.687 5.157 4.320 0.249 0.000 0.311 253 A C -1.044 176.476 177.584 -0.106 0.000 1.068 253 A CA -0.474 51.527 52.037 -0.061 0.000 0.744 253 A CB 1.075 20.050 19.000 -0.042 0.000 1.239 253 A HN 1.652 nan 8.150 nan 0.000 0.435 254 L N 3.098 124.265 121.223 -0.094 0.000 2.326 254 L HA 0.553 5.043 4.340 0.249 0.000 0.278 254 L C -0.825 175.945 176.870 -0.166 0.000 1.092 254 L CA -0.151 54.589 54.840 -0.167 0.000 0.810 254 L CB 0.683 42.627 42.059 -0.193 0.000 1.153 254 L HN 0.524 nan 8.230 nan 0.000 0.439 255 I N 7.048 127.427 120.570 -0.319 0.000 2.382 255 I HA 0.393 4.713 4.170 0.249 0.000 0.285 255 I C -0.028 175.768 176.117 -0.536 0.000 1.007 255 I CA -0.263 60.784 61.300 -0.422 0.000 1.142 255 I CB 0.755 38.435 38.000 -0.534 0.000 1.289 255 I HN 0.626 nan 8.210 nan 0.000 0.453 256 I N 2.390 122.699 120.570 -0.434 0.000 3.239 256 I HA 1.059 5.378 4.170 0.249 0.000 0.314 256 I C 0.031 175.996 176.117 -0.253 0.000 1.126 256 I CA -0.835 60.261 61.300 -0.341 0.000 0.973 256 I CB 2.590 40.456 38.000 -0.224 0.000 1.252 256 I HN 0.496 nan 8.210 nan 0.000 0.463 257 G N 0.576 109.386 108.800 0.017 0.000 2.682 257 G HA2 0.469 4.579 3.960 0.249 0.000 0.290 257 G HA3 0.469 4.579 3.960 0.249 0.000 0.290 257 G C -1.980 172.944 174.900 0.039 0.000 1.425 257 G CA -0.544 44.685 45.100 0.214 0.000 0.807 257 G HN 0.594 nan 8.290 nan 0.000 0.482 258 D N -0.387 119.863 120.400 -0.250 0.000 2.360 258 D HA 0.204 4.994 4.640 0.249 0.000 0.242 258 D C 1.529 177.717 176.300 -0.186 0.000 1.184 258 D CA -0.360 53.418 54.000 -0.371 0.000 0.930 258 D CB 1.751 42.086 40.800 -0.774 0.000 1.161 258 D HN 0.496 nan 8.370 nan 0.000 0.447 259 K N 0.685 121.010 120.400 -0.124 0.000 2.074 259 K HA -0.171 4.298 4.320 0.249 0.000 0.209 259 K C 0.939 177.540 176.600 0.000 0.000 1.048 259 K CA 1.283 57.552 56.287 -0.031 0.000 0.926 259 K CB 0.078 32.563 32.500 -0.024 0.000 0.713 259 K HN 0.216 nan 8.250 nan 0.000 0.444 260 N N -0.307 118.369 118.700 -0.039 0.000 2.521 260 N HA -0.082 4.808 4.740 0.249 0.000 0.188 260 N C 0.652 176.293 175.510 0.219 0.000 1.146 260 N CA 0.590 53.680 53.050 0.066 0.000 0.893 260 N CB 0.120 38.650 38.487 0.071 0.000 0.975 260 N HN 0.303 nan 8.380 nan 0.000 0.451 261 Y N 0.778 121.052 120.300 -0.042 0.000 2.490 261 Y HA 0.164 4.864 4.550 0.250 0.000 0.285 261 Y C 0.513 176.368 175.900 -0.075 0.000 1.117 261 Y CA -0.562 57.524 58.100 -0.024 0.000 1.262 261 Y CB -0.547 37.933 38.460 0.032 0.000 1.043 261 Y HN -0.080 nan 8.280 nan 0.000 0.553 262 N N 2.329 121.093 118.700 0.107 0.000 2.411 262 N HA -0.082 4.808 4.740 0.249 0.000 0.261 262 N C -0.067 175.394 175.510 -0.081 0.000 1.248 262 N CA 0.778 53.806 53.050 -0.037 0.000 0.885 262 N CB -0.021 38.499 38.487 0.055 0.000 1.062 262 N HN 0.157 nan 8.380 nan 0.000 0.471 263 D N 0.069 120.350 120.400 -0.198 0.000 2.751 263 D HA -0.212 4.578 4.640 0.249 0.000 0.233 263 D C 0.487 176.729 176.300 -0.097 0.000 1.149 263 D CA 0.949 54.868 54.000 -0.135 0.000 0.682 263 D CB -0.704 40.058 40.800 -0.063 0.000 1.068 263 D HN 0.694 nan 8.370 nan 0.000 0.429 264 N N -1.487 117.153 118.700 -0.100 0.000 2.994 264 N HA 0.055 4.944 4.740 0.249 0.000 0.287 264 N C -0.701 174.805 175.510 -0.007 0.000 0.846 264 N CA 0.134 53.188 53.050 0.006 0.000 1.256 264 N CB 0.065 38.668 38.487 0.195 0.000 1.330 264 N HN -0.025 nan 8.380 nan 0.000 1.205 265 F N 1.962 121.793 119.950 -0.199 0.000 2.394 265 F HA 0.496 5.172 4.527 0.248 0.000 0.340 265 F C 0.302 175.984 175.800 -0.196 0.000 1.105 265 F CA -0.566 57.295 58.000 -0.231 0.000 1.124 265 F CB 0.905 39.574 39.000 -0.552 0.000 1.145 265 F HN 0.029 nan 8.300 nan 0.000 0.505 266 I N 3.106 123.719 120.570 0.071 0.000 2.339 266 I HA 0.209 4.528 4.170 0.249 0.000 0.290 266 I C 0.306 176.515 176.117 0.153 0.000 0.994 266 I CA -0.420 60.944 61.300 0.107 0.000 1.191 266 I CB 1.156 39.192 38.000 0.060 0.000 1.343 266 I HN 0.579 nan 8.210 nan 0.000 0.458 267 T N 3.099 117.763 114.554 0.182 0.000 2.912 267 T HA 0.312 4.812 4.350 0.249 0.000 0.280 267 T C 1.108 175.840 174.700 0.053 0.000 0.989 267 T CA -0.715 61.458 62.100 0.121 0.000 0.995 267 T CB 1.650 70.591 68.868 0.121 0.000 1.077 267 T HN 0.355 nan 8.240 nan 0.000 0.531 268 L N 0.889 122.166 121.223 0.089 0.000 2.079 268 L HA -0.063 4.427 4.340 0.249 0.000 0.210 268 L C 2.846 179.718 176.870 0.004 0.000 1.081 268 L CA 1.868 56.757 54.840 0.081 0.000 0.752 268 L CB -0.959 41.131 42.059 0.052 0.000 0.896 268 L HN 0.861 nan 8.230 nan 0.000 0.433 269 R N -1.587 118.880 120.500 -0.055 0.000 2.159 269 R HA -0.112 4.378 4.340 0.249 0.000 0.237 269 R C 1.790 177.984 176.300 -0.176 0.000 1.131 269 R CA 1.632 57.660 56.100 -0.119 0.000 0.982 269 R CB -1.276 28.913 30.300 -0.185 0.000 0.868 269 R HN 0.287 nan 8.270 nan 0.000 0.453 270 V N 0.629 120.383 119.914 -0.266 0.000 2.332 270 V HA -0.226 4.044 4.120 0.249 0.000 0.248 270 V C 1.911 177.725 176.094 -0.466 0.000 1.055 270 V CA 2.102 64.135 62.300 -0.446 0.000 1.038 270 V CB -0.640 30.815 31.823 -0.613 0.000 0.651 270 V HN 0.454 nan 8.190 nan 0.000 0.450 271 W N 0.024 121.252 121.300 -0.120 0.000 2.453 271 W HA -0.022 4.789 4.660 0.252 0.000 0.289 271 W C 2.495 178.955 176.519 -0.100 0.000 1.215 271 W CA 0.669 57.920 57.345 -0.157 0.000 1.297 271 W CB -0.260 29.040 29.460 -0.267 0.000 1.113 271 W HN 0.186 nan 8.180 nan 0.000 0.551 272 E N -0.110 120.151 120.200 0.101 0.000 2.110 272 E HA -0.173 4.327 4.350 0.249 0.000 0.193 272 E C 1.949 178.578 176.600 0.048 0.000 0.988 272 E CA 1.902 58.342 56.400 0.067 0.000 0.804 272 E CB -0.332 29.382 29.700 0.024 0.000 0.745 272 E HN 0.188 nan 8.360 nan 0.000 0.458 273 T N 0.864 115.412 114.554 -0.009 0.000 2.809 273 T HA -0.090 4.410 4.350 0.249 0.000 0.260 273 T C 1.844 176.556 174.700 0.021 0.000 1.039 273 T CA 0.735 62.822 62.100 -0.021 0.000 1.141 273 T CB -0.117 68.695 68.868 -0.093 0.000 0.869 273 T HN 0.116 nan 8.240 nan 0.000 0.437 274 M N 0.998 120.604 119.600 0.011 0.000 2.149 274 M HA -0.084 4.546 4.480 0.249 0.000 0.261 274 M C 2.289 178.730 176.300 0.234 0.000 1.064 274 M CA 1.470 56.815 55.300 0.075 0.000 1.102 274 M CB -0.211 32.410 32.600 0.035 0.000 1.369 274 M HN 0.314 nan 8.290 nan 0.000 0.408 275 A N -0.380 122.573 122.820 0.221 0.000 2.167 275 A HA 0.014 4.484 4.320 0.249 0.000 0.214 275 A C 1.328 178.983 177.584 0.118 0.000 1.151 275 A CA 0.794 52.962 52.037 0.218 0.000 0.735 275 A CB -0.595 18.620 19.000 0.358 0.000 0.802 275 A HN 0.604 nan 8.150 nan 0.000 0.467 276 S N -0.735 115.051 115.700 0.145 0.000 2.641 276 S HA 0.233 4.853 4.470 0.249 0.000 0.261 276 S C 0.414 175.132 174.600 0.195 0.000 1.257 276 S CA 0.359 58.620 58.200 0.102 0.000 0.983 276 S CB 0.755 63.986 63.200 0.052 0.000 0.990 276 S HN 0.209 nan 8.310 nan 0.000 0.572 277 D N -0.234 120.225 120.400 0.098 0.000 2.328 277 D HA 0.366 5.156 4.640 0.249 0.000 0.221 277 D C 0.237 176.555 176.300 0.030 0.000 1.072 277 D CA 0.069 54.124 54.000 0.092 0.000 0.850 277 D CB -0.102 40.724 40.800 0.043 0.000 0.922 277 D HN 0.760 nan 8.370 nan 0.000 0.516 278 A N 0.067 122.900 122.820 0.021 0.000 2.301 278 A HA 0.538 5.008 4.320 0.249 0.000 0.312 278 A C -0.103 177.464 177.584 -0.028 0.000 1.182 278 A CA -0.621 51.408 52.037 -0.014 0.000 0.826 278 A CB 1.154 20.145 19.000 -0.015 0.000 1.134 278 A HN 0.028 nan 8.150 nan 0.000 0.501 279 V N 3.729 123.609 119.914 -0.056 0.000 2.585 279 V HA 0.049 4.319 4.120 0.249 0.000 0.296 279 V C 0.747 176.812 176.094 -0.049 0.000 1.035 279 V CA 0.200 62.463 62.300 -0.062 0.000 1.084 279 V CB 0.820 32.565 31.823 -0.129 0.000 0.953 279 V HN 0.944 nan 8.190 nan 0.000 0.483 280 M N 6.717 126.324 119.600 0.011 0.000 2.194 280 M HA 0.371 5.001 4.480 0.249 0.000 0.347 280 M C -1.131 175.132 176.300 -0.062 0.000 1.439 280 M CA 0.048 55.323 55.300 -0.041 0.000 1.131 280 M CB 0.089 32.652 32.600 -0.063 0.000 1.733 280 M HN 0.512 nan 8.290 nan 0.000 0.467 281 L N 7.396 128.519 121.223 -0.166 0.000 2.325 281 L HA 0.537 5.027 4.340 0.249 0.000 0.281 281 L C -0.905 175.768 176.870 -0.328 0.000 1.004 281 L CA -0.626 54.077 54.840 -0.228 0.000 0.823 281 L CB 1.591 43.528 42.059 -0.203 0.000 1.236 281 L HN 0.725 nan 8.230 nan 0.000 0.415 282 I N 1.985 122.302 120.570 -0.421 0.000 2.377 282 I HA 0.200 4.520 4.170 0.249 0.000 0.293 282 I C 0.036 175.994 176.117 -0.265 0.000 0.987 282 I CA -0.659 60.390 61.300 -0.419 0.000 1.185 282 I CB 1.738 39.409 38.000 -0.548 0.000 1.341 282 I HN 0.493 nan 8.210 nan 0.000 0.455 283 D N 4.700 124.934 120.400 -0.277 0.000 2.450 283 D HA -0.091 4.698 4.640 0.249 0.000 0.247 283 D C 1.083 177.507 176.300 0.207 0.000 1.162 283 D CA 0.338 54.257 54.000 -0.136 0.000 0.879 283 D CB 1.081 41.782 40.800 -0.166 0.000 1.163 283 D HN 0.593 nan 8.370 nan 0.000 0.472 284 E N 3.285 123.656 120.200 0.286 0.000 2.097 284 E HA -0.275 4.225 4.350 0.249 0.000 0.196 284 E C 1.497 178.258 176.600 0.269 0.000 1.000 284 E CA 1.932 58.537 56.400 0.343 0.000 0.804 284 E CB -0.107 29.752 29.700 0.265 0.000 0.740 284 E HN 0.724 nan 8.360 nan 0.000 0.454 285 E N -1.426 118.912 120.200 0.230 0.000 2.204 285 E HA -0.184 4.316 4.350 0.249 0.000 0.195 285 E C 1.637 178.364 176.600 0.212 0.000 0.990 285 E CA 0.948 57.458 56.400 0.184 0.000 0.821 285 E CB -0.306 29.495 29.700 0.168 0.000 0.750 285 E HN 0.429 nan 8.360 nan 0.000 0.477 286 F N 0.698 120.716 119.950 0.114 0.000 2.259 286 F HA -0.055 4.621 4.527 0.248 0.000 0.298 286 F C 0.564 176.438 175.800 0.123 0.000 1.088 286 F CA 1.145 59.209 58.000 0.107 0.000 1.358 286 F CB 0.550 39.593 39.000 0.072 0.000 1.040 286 F HN -0.135 nan 8.300 nan 0.000 0.505 287 D N -0.458 120.086 120.400 0.240 0.000 2.714 287 D HA 0.094 4.884 4.640 0.249 0.000 0.264 287 D C 0.982 177.373 176.300 0.152 0.000 1.231 287 D CA 0.586 54.678 54.000 0.154 0.000 0.802 287 D CB 0.067 41.071 40.800 0.339 0.000 1.319 287 D HN 0.183 nan 8.370 nan 0.000 0.528 288 T N -0.907 113.682 114.554 0.057 0.000 2.833 288 T HA -0.153 4.347 4.350 0.249 0.000 0.269 288 T C 1.450 176.058 174.700 -0.153 0.000 1.054 288 T CA 0.775 62.864 62.100 -0.019 0.000 1.135 288 T CB 0.027 68.878 68.868 -0.029 0.000 0.869 288 T HN 0.072 nan 8.240 nan 0.000 0.466 289 K N 0.475 120.810 120.400 -0.107 0.000 2.418 289 K HA 0.051 4.521 4.320 0.249 0.000 0.195 289 K C 0.107 176.631 176.600 -0.126 0.000 1.035 289 K CA 0.348 56.544 56.287 -0.153 0.000 1.003 289 K CB -0.432 32.018 32.500 -0.083 0.000 0.793 289 K HN 0.741 nan 8.250 nan 0.000 0.494 290 H N -0.029 118.912 119.070 -0.214 0.000 2.882 290 H HA -0.126 4.579 4.556 0.249 0.000 0.314 290 H C 0.931 176.230 175.328 -0.047 0.000 1.270 290 H CA 0.061 55.957 56.048 -0.253 0.000 1.165 290 H CB -0.994 28.539 29.762 -0.382 0.000 1.436 290 H HN 0.235 nan 8.280 nan 0.000 0.431 291 R N 0.373 120.927 120.500 0.089 0.000 2.081 291 R HA -0.088 4.402 4.340 0.249 0.000 0.235 291 R C 2.182 178.512 176.300 0.049 0.000 1.131 291 R CA 1.765 57.894 56.100 0.049 0.000 0.960 291 R CB -0.052 30.256 30.300 0.013 0.000 0.856 291 R HN 0.398 nan 8.270 nan 0.000 0.436 292 I N 0.876 121.485 120.570 0.065 0.000 2.099 292 I HA -0.197 4.123 4.170 0.249 0.000 0.239 292 I C 1.100 177.172 176.117 -0.074 0.000 1.066 292 I CA 1.404 62.686 61.300 -0.030 0.000 1.324 292 I CB -0.021 37.944 38.000 -0.058 0.000 1.037 292 I HN 0.047 nan 8.210 nan 0.000 0.401 293 I N 0.561 121.112 120.570 -0.032 0.000 2.548 293 I HA 0.110 4.430 4.170 0.249 0.000 0.287 293 I C -0.631 175.506 176.117 0.034 0.000 1.103 293 I CA -0.542 60.674 61.300 -0.140 0.000 1.049 293 I CB 1.681 39.352 38.000 -0.548 0.000 1.232 293 I HN -0.007 nan 8.210 nan 0.000 0.429 294 N N 5.087 123.810 118.700 0.039 0.000 3.103 294 N HA 0.052 4.941 4.740 0.249 0.000 0.305 294 N C -1.115 174.474 175.510 0.131 0.000 1.232 294 N CA 0.452 53.562 53.050 0.101 0.000 1.190 294 N CB -0.064 38.464 38.487 0.069 0.000 1.461 294 N HN 0.455 nan 8.380 nan 0.000 0.538 295 D N 0.019 120.535 120.400 0.194 0.000 2.613 295 D HA 0.225 5.015 4.640 0.249 0.000 0.230 295 D C 0.419 176.927 176.300 0.346 0.000 1.365 295 D CA -0.506 53.658 54.000 0.273 0.000 0.976 295 D CB 1.321 42.343 40.800 0.370 0.000 1.415 295 D HN 0.185 nan 8.370 nan 0.000 0.589 296 A N 4.046 127.015 122.820 0.249 0.000 2.076 296 A HA -0.168 4.302 4.320 0.249 0.000 0.220 296 A C 1.868 179.582 177.584 0.217 0.000 1.160 296 A CA 1.104 53.282 52.037 0.235 0.000 0.653 296 A CB -0.194 18.923 19.000 0.195 0.000 0.801 296 A HN 0.632 nan 8.150 nan 0.000 0.455 297 R N -1.749 118.839 120.500 0.147 0.000 2.189 297 R HA -0.047 4.443 4.340 0.249 0.000 0.223 297 R C 0.799 176.996 176.300 -0.172 0.000 1.092 297 R CA 1.171 57.241 56.100 -0.050 0.000 0.989 297 R CB -0.301 29.892 30.300 -0.178 0.000 0.876 297 R HN 0.594 nan 8.270 nan 0.000 0.457 298 F N -1.160 118.749 119.950 -0.067 0.000 2.797 298 F HA 0.121 4.797 4.527 0.250 0.000 0.302 298 F C 0.051 175.553 175.800 -0.497 0.000 1.130 298 F CA 0.021 57.853 58.000 -0.280 0.000 1.387 298 F CB 0.181 38.951 39.000 -0.383 0.000 1.107 298 F HN -0.140 nan 8.300 nan 0.000 0.577 299 Y N -0.371 119.919 120.300 -0.017 0.000 2.409 299 Y HA 0.560 5.260 4.550 0.249 0.000 0.339 299 Y C -0.022 175.874 175.900 -0.008 0.000 1.033 299 Y CA -2.060 56.011 58.100 -0.049 0.000 1.094 299 Y CB 1.602 39.992 38.460 -0.117 0.000 1.210 299 Y HN -0.281 nan 8.280 nan 0.000 0.456 300 V N -0.493 119.494 119.914 0.121 0.000 2.789 300 V HA 0.518 4.788 4.120 0.249 0.000 0.311 300 V C -0.262 175.980 176.094 0.246 0.000 1.073 300 V CA -0.828 61.559 62.300 0.146 0.000 0.921 300 V CB 2.183 34.068 31.823 0.103 0.000 1.009 300 V HN 0.872 nan 8.190 nan 0.000 0.426 301 N N 2.470 121.319 118.700 0.247 0.000 2.409 301 N HA 0.080 4.970 4.740 0.249 0.000 0.174 301 N C 0.069 175.732 175.510 0.254 0.000 1.037 301 N CA 1.251 54.448 53.050 0.245 0.000 0.898 301 N CB 0.320 38.895 38.487 0.147 0.000 1.010 301 N HN 1.001 nan 8.380 nan 0.000 0.445 302 N N -1.426 117.399 118.700 0.209 0.000 3.308 302 N HA 0.109 4.998 4.740 0.249 0.000 0.276 302 N C 0.232 175.682 175.510 -0.099 0.000 1.533 302 N CA -0.693 52.293 53.050 -0.108 0.000 0.878 302 N CB 1.218 39.648 38.487 -0.094 0.000 1.566 302 N HN -0.327 nan 8.380 nan 0.000 0.546 303 R N -0.626 119.701 120.500 -0.289 0.000 2.083 303 R HA -0.077 4.413 4.340 0.249 0.000 0.237 303 R C 1.631 177.925 176.300 -0.010 0.000 1.137 303 R CA 2.084 58.103 56.100 -0.135 0.000 0.951 303 R CB -0.799 29.408 30.300 -0.156 0.000 0.851 303 R HN 0.665 nan 8.270 nan 0.000 0.434 304 A N 1.035 123.846 122.820 -0.015 0.000 1.908 304 A HA -0.204 4.266 4.320 0.249 0.000 0.218 304 A C 1.928 179.527 177.584 0.024 0.000 1.181 304 A CA 1.757 53.798 52.037 0.006 0.000 0.627 304 A CB -0.467 18.534 19.000 0.003 0.000 0.818 304 A HN 0.533 nan 8.150 nan 0.000 0.445 305 E N -0.888 119.341 120.200 0.047 0.000 2.106 305 E HA -0.151 4.348 4.350 0.249 0.000 0.192 305 E C 1.964 178.601 176.600 0.062 0.000 0.984 305 E CA 1.072 57.508 56.400 0.060 0.000 0.806 305 E CB -0.234 29.519 29.700 0.089 0.000 0.750 305 E HN 0.534 nan 8.360 nan 0.000 0.458 306 L N 1.178 122.468 121.223 0.113 0.000 2.017 306 L HA -0.172 4.317 4.340 0.249 0.000 0.208 306 L C 2.077 178.960 176.870 0.023 0.000 1.073 306 L CA 1.496 56.390 54.840 0.091 0.000 0.745 306 L CB -0.199 41.985 42.059 0.207 0.000 0.894 306 L HN 0.083 nan 8.230 nan 0.000 0.432 307 I N -0.285 120.298 120.570 0.022 0.000 2.163 307 I HA -0.319 4.001 4.170 0.249 0.000 0.243 307 I C 2.098 178.193 176.117 -0.037 0.000 1.085 307 I CA 1.555 62.849 61.300 -0.009 0.000 1.347 307 I CB -0.630 37.369 38.000 -0.001 0.000 1.044 307 I HN 0.297 nan 8.210 nan 0.000 0.408 308 D N 0.351 120.735 120.400 -0.026 0.000 2.117 308 D HA -0.201 4.589 4.640 0.249 0.000 0.197 308 D C 2.244 178.500 176.300 -0.074 0.000 0.987 308 D CA 1.147 55.121 54.000 -0.044 0.000 0.829 308 D CB -0.244 40.544 40.800 -0.020 0.000 0.961 308 D HN 0.088 nan 8.370 nan 0.000 0.460 309 R N 0.617 121.079 120.500 -0.062 0.000 2.081 309 R HA -0.072 4.417 4.340 0.249 0.000 0.235 309 R C 2.164 178.390 176.300 -0.123 0.000 1.131 309 R CA 0.815 56.861 56.100 -0.090 0.000 0.960 309 R CB -0.715 29.536 30.300 -0.082 0.000 0.856 309 R HN 0.037 nan 8.270 nan 0.000 0.436 310 V N 1.404 121.252 119.914 -0.111 0.000 2.343 310 V HA -0.240 4.030 4.120 0.249 0.000 0.247 310 V C 1.787 177.769 176.094 -0.187 0.000 1.051 310 V CA 2.023 64.248 62.300 -0.125 0.000 1.036 310 V CB -0.620 31.148 31.823 -0.090 0.000 0.654 310 V HN 0.386 nan 8.190 nan 0.000 0.451 311 N N -0.149 118.415 118.700 -0.226 0.000 2.166 311 N HA -0.142 4.748 4.740 0.249 0.000 0.186 311 N C 1.864 177.025 175.510 -0.581 0.000 1.019 311 N CA 1.032 53.807 53.050 -0.459 0.000 0.856 311 N CB -0.229 38.045 38.487 -0.355 0.000 0.993 311 N HN 0.444 nan 8.380 nan 0.000 0.426 312 E N 1.060 121.088 120.200 -0.287 0.000 2.051 312 E HA -0.047 4.453 4.350 0.249 0.000 0.192 312 E C 2.267 178.776 176.600 -0.152 0.000 0.991 312 E CA 0.422 56.714 56.400 -0.180 0.000 0.799 312 E CB -0.342 29.290 29.700 -0.114 0.000 0.748 312 E HN 0.373 nan 8.360 nan 0.000 0.449 313 L N 0.512 121.639 121.223 -0.160 0.000 2.083 313 L HA -0.160 4.329 4.340 0.249 0.000 0.209 313 L C 2.378 179.194 176.870 -0.090 0.000 1.083 313 L CA 1.187 55.952 54.840 -0.124 0.000 0.752 313 L CB -0.285 41.694 42.059 -0.134 0.000 0.899 313 L HN 0.038 nan 8.230 nan 0.000 0.433 314 K N -1.055 119.271 120.400 -0.124 0.000 2.217 314 K HA -0.111 4.359 4.320 0.249 0.000 0.202 314 K C 1.781 178.469 176.600 0.146 0.000 1.051 314 K CA 0.796 57.069 56.287 -0.023 0.000 0.952 314 K CB -0.005 32.475 32.500 -0.033 0.000 0.736 314 K HN 0.367 nan 8.250 nan 0.000 0.453 315 H N -1.341 117.709 119.070 -0.033 0.000 2.595 315 H HA 0.147 4.852 4.556 0.250 0.000 0.265 315 H C 0.123 175.434 175.328 -0.029 0.000 0.953 315 H CA 0.025 56.057 56.048 -0.028 0.000 1.197 315 H CB 0.702 30.450 29.762 -0.024 0.000 1.438 315 H HN -0.102 nan 8.280 nan 0.000 0.531 316 S N 0.803 116.542 115.700 0.065 0.000 2.745 316 S HA 0.151 4.771 4.470 0.249 0.000 0.283 316 S C 0.448 175.045 174.600 -0.005 0.000 1.170 316 S CA -0.734 57.479 58.200 0.022 0.000 1.119 316 S CB 0.706 63.908 63.200 0.004 0.000 1.035 316 S HN 0.111 nan 8.310 nan 0.000 0.483 317 D N 3.230 123.629 120.400 -0.002 0.000 2.219 317 D HA -0.090 4.699 4.640 0.249 0.000 0.205 317 D C 1.906 178.194 176.300 -0.020 0.000 0.970 317 D CA 1.019 55.012 54.000 -0.013 0.000 0.851 317 D CB 0.395 41.190 40.800 -0.008 0.000 0.943 317 D HN 0.457 nan 8.370 nan 0.000 0.488 318 V N 1.347 121.252 119.914 -0.016 0.000 2.295 318 V HA -0.233 4.037 4.120 0.249 0.000 0.246 318 V C 2.479 178.554 176.094 -0.032 0.000 1.049 318 V CA 1.071 63.359 62.300 -0.019 0.000 1.024 318 V CB -0.412 31.404 31.823 -0.012 0.000 0.648 318 V HN 0.154 nan 8.190 nan 0.000 0.447 319 L N 0.216 121.413 121.223 -0.043 0.000 2.027 319 L HA -0.119 4.370 4.340 0.249 0.000 0.206 319 L C 2.578 179.389 176.870 -0.098 0.000 1.074 319 L CA 2.047 56.844 54.840 -0.071 0.000 0.745 319 L CB -0.713 41.298 42.059 -0.080 0.000 0.898 319 L HN 0.170 nan 8.230 nan 0.000 0.433 320 R N -0.489 119.959 120.500 -0.087 0.000 2.073 320 R HA -0.169 4.320 4.340 0.249 0.000 0.234 320 R C 2.325 178.574 176.300 -0.085 0.000 1.134 320 R CA 1.724 57.765 56.100 -0.098 0.000 0.952 320 R CB -0.117 30.138 30.300 -0.074 0.000 0.850 320 R HN 0.356 nan 8.270 nan 0.000 0.433 321 K N 0.032 120.398 120.400 -0.057 0.000 2.097 321 K HA -0.182 4.288 4.320 0.249 0.000 0.205 321 K C 2.033 178.609 176.600 -0.040 0.000 1.050 321 K CA 1.429 57.691 56.287 -0.042 0.000 0.938 321 K CB -0.061 32.426 32.500 -0.022 0.000 0.718 321 K HN 0.333 nan 8.250 nan 0.000 0.442 322 E N 0.963 121.139 120.200 -0.039 0.000 2.047 322 E HA -0.171 4.329 4.350 0.249 0.000 0.191 322 E C 2.019 178.612 176.600 -0.012 0.000 0.987 322 E CA 1.035 57.423 56.400 -0.021 0.000 0.799 322 E CB 0.068 29.754 29.700 -0.022 0.000 0.752 322 E HN 0.213 nan 8.360 nan 0.000 0.449 323 M N 0.338 119.897 119.600 -0.069 0.000 2.132 323 M HA -0.147 4.482 4.480 0.249 0.000 0.263 323 M C 2.384 178.704 176.300 0.033 0.000 1.065 323 M CA 1.144 56.404 55.300 -0.068 0.000 1.122 323 M CB -0.134 32.223 32.600 -0.404 0.000 1.365 323 M HN 0.211 nan 8.290 nan 0.000 0.411 324 L N -0.889 120.278 121.223 -0.094 0.000 2.046 324 L HA -0.219 4.271 4.340 0.249 0.000 0.208 324 L C 2.773 179.455 176.870 -0.314 0.000 1.077 324 L CA 1.357 56.044 54.840 -0.256 0.000 0.747 324 L CB -0.655 41.261 42.059 -0.239 0.000 0.896 324 L HN 0.348 nan 8.230 nan 0.000 0.432 325 S N 0.189 115.826 115.700 -0.104 0.000 2.368 325 S HA -0.170 4.449 4.470 0.249 0.000 0.225 325 S C 1.954 176.569 174.600 0.025 0.000 1.030 325 S CA 1.193 59.386 58.200 -0.012 0.000 0.999 325 S CB -0.221 62.991 63.200 0.020 0.000 0.844 325 S HN 0.309 nan 8.310 nan 0.000 0.459 326 I N 1.905 122.508 120.570 0.056 0.000 2.202 326 I HA -0.220 4.100 4.170 0.249 0.000 0.242 326 I C 2.840 178.967 176.117 0.016 0.000 1.091 326 I CA 1.637 62.986 61.300 0.080 0.000 1.368 326 I CB -0.495 37.621 38.000 0.194 0.000 1.058 326 I HN 0.578 nan 8.210 nan 0.000 0.410 327 Q N 0.463 120.262 119.800 -0.002 0.000 2.167 327 Q HA -0.227 4.263 4.340 0.249 0.000 0.202 327 Q C 1.843 177.878 176.000 0.059 0.000 0.970 327 Q CA 1.677 57.434 55.803 -0.077 0.000 0.855 327 Q CB -0.594 28.105 28.738 -0.066 0.000 0.911 327 Q HN 0.601 nan 8.270 nan 0.000 0.438 328 H N 0.159 119.253 119.070 0.040 0.000 2.423 328 H HA -0.062 4.644 4.556 0.250 0.000 0.297 328 H C 1.194 176.545 175.328 0.039 0.000 1.075 328 H CA 0.886 56.962 56.048 0.047 0.000 1.342 328 H CB 0.245 30.034 29.762 0.044 0.000 1.395 328 H HN 0.432 nan 8.280 nan 0.000 0.530 329 D N 0.330 120.817 120.400 0.144 0.000 2.097 329 D HA -0.133 4.657 4.640 0.249 0.000 0.195 329 D C 2.002 178.339 176.300 0.062 0.000 0.989 329 D CA 0.752 54.803 54.000 0.084 0.000 0.827 329 D CB 0.115 40.951 40.800 0.059 0.000 0.966 329 D HN 0.159 nan 8.370 nan 0.000 0.456 330 I N 0.627 121.224 120.570 0.045 0.000 2.208 330 I HA -0.208 4.112 4.170 0.249 0.000 0.245 330 I C 2.434 178.608 176.117 0.096 0.000 1.097 330 I CA 0.890 62.216 61.300 0.042 0.000 1.363 330 I CB -0.971 37.017 38.000 -0.020 0.000 1.051 330 I HN 0.207 nan 8.210 nan 0.000 0.413 331 L N 0.976 122.275 121.223 0.127 0.000 2.017 331 L HA -0.234 4.255 4.340 0.249 0.000 0.208 331 L C 2.269 179.138 176.870 -0.002 0.000 1.073 331 L CA 1.695 56.613 54.840 0.131 0.000 0.745 331 L CB -0.423 41.735 42.059 0.166 0.000 0.894 331 L HN 0.220 nan 8.230 nan 0.000 0.432 332 N N 0.356 119.072 118.700 0.027 0.000 2.166 332 N HA -0.228 4.662 4.740 0.249 0.000 0.186 332 N C 1.682 177.185 175.510 -0.012 0.000 1.019 332 N CA 1.632 54.681 53.050 -0.001 0.000 0.856 332 N CB -0.309 38.195 38.487 0.028 0.000 0.993 332 N HN 0.527 nan 8.380 nan 0.000 0.426 333 K N 0.386 120.793 120.400 0.011 0.000 2.057 333 K HA -0.066 4.404 4.320 0.249 0.000 0.207 333 K C 1.582 178.181 176.600 -0.002 0.000 1.049 333 K CA 1.597 57.892 56.287 0.014 0.000 0.931 333 K CB -0.458 32.060 32.500 0.030 0.000 0.714 333 K HN -0.064 nan 8.250 nan 0.000 0.440 334 T N 1.084 115.624 114.554 -0.023 0.000 2.777 334 T HA -0.041 4.459 4.350 0.249 0.000 0.266 334 T C 1.869 176.494 174.700 -0.125 0.000 1.040 334 T CA 1.341 63.393 62.100 -0.081 0.000 1.141 334 T CB -0.155 68.609 68.868 -0.174 0.000 0.868 334 T HN 0.346 nan 8.240 nan 0.000 0.444 335 R N 1.092 121.473 120.500 -0.200 0.000 2.152 335 R HA 0.066 4.556 4.340 0.249 0.000 0.232 335 R C 2.665 178.948 176.300 -0.028 0.000 1.117 335 R CA 1.043 57.040 56.100 -0.172 0.000 0.981 335 R CB -0.382 29.773 30.300 -0.241 0.000 0.870 335 R HN 0.338 nan 8.270 nan 0.000 0.451 336 A N 1.312 124.119 122.820 -0.023 0.000 2.125 336 A HA -0.125 4.344 4.320 0.249 0.000 0.219 336 A C 1.354 178.942 177.584 0.007 0.000 1.156 336 A CA 1.106 53.141 52.037 -0.002 0.000 0.671 336 A CB -0.043 18.959 19.000 0.003 0.000 0.794 336 A HN 0.181 nan 8.150 nan 0.000 0.459 337 K N -0.383 120.026 120.400 0.014 0.000 2.493 337 K HA 0.111 4.580 4.320 0.249 0.000 0.207 337 K C 1.294 177.883 176.600 -0.018 0.000 1.033 337 K CA -0.078 56.221 56.287 0.020 0.000 1.161 337 K CB 0.278 32.805 32.500 0.045 0.000 0.873 337 K HN 0.461 nan 8.250 nan 0.000 0.491 338 K N 1.613 121.964 120.400 -0.083 0.000 2.074 338 K HA -0.211 4.258 4.320 0.249 0.000 0.209 338 K C 1.911 178.470 176.600 -0.069 0.000 1.048 338 K CA 1.581 57.709 56.287 -0.265 0.000 0.926 338 K CB -0.041 32.380 32.500 -0.133 0.000 0.713 338 K HN 0.203 nan 8.250 nan 0.000 0.444 339 A N 1.311 124.124 122.820 -0.010 0.000 1.933 339 A HA -0.175 4.295 4.320 0.249 0.000 0.218 339 A C 1.793 179.401 177.584 0.040 0.000 1.175 339 A CA 1.633 53.681 52.037 0.018 0.000 0.628 339 A CB -0.369 18.639 19.000 0.012 0.000 0.814 339 A HN 0.490 nan 8.150 nan 0.000 0.444 340 E N -1.861 118.372 120.200 0.054 0.000 2.107 340 E HA -0.203 4.297 4.350 0.249 0.000 0.191 340 E C 1.791 178.464 176.600 0.122 0.000 0.982 340 E CA 1.058 57.501 56.400 0.072 0.000 0.809 340 E CB -0.236 29.508 29.700 0.074 0.000 0.756 340 E HN 0.873 nan 8.360 nan 0.000 0.459 341 W N 2.341 123.598 121.300 -0.071 0.000 2.379 341 W HA -0.179 4.627 4.660 0.243 0.000 0.307 341 W C 2.092 178.664 176.519 0.089 0.000 1.200 341 W CA 1.582 58.914 57.345 -0.022 0.000 1.297 341 W CB 0.012 29.292 29.460 -0.301 0.000 1.140 341 W HN -0.018 nan 8.180 nan 0.000 0.507 342 Q N -0.149 119.731 119.800 0.133 0.000 2.084 342 Q HA -0.230 4.259 4.340 0.249 0.000 0.202 342 Q C 1.784 177.739 176.000 -0.076 0.000 0.978 342 Q CA 1.823 57.617 55.803 -0.015 0.000 0.844 342 Q CB -0.448 28.328 28.738 0.063 0.000 0.898 342 Q HN 0.220 nan 8.270 nan 0.000 0.426 343 D N 0.366 120.745 120.400 -0.035 0.000 2.104 343 D HA -0.145 4.645 4.640 0.249 0.000 0.194 343 D C 1.785 178.024 176.300 -0.102 0.000 0.994 343 D CA 1.455 55.423 54.000 -0.054 0.000 0.830 343 D CB -0.232 40.557 40.800 -0.019 0.000 0.959 343 D HN 0.267 nan 8.370 nan 0.000 0.452 344 A N 0.220 122.998 122.820 -0.070 0.000 1.933 344 A HA -0.167 4.302 4.320 0.249 0.000 0.218 344 A C 2.119 179.477 177.584 -0.376 0.000 1.175 344 A CA 0.979 52.966 52.037 -0.082 0.000 0.628 344 A CB -0.955 18.117 19.000 0.120 0.000 0.814 344 A HN 0.250 nan 8.150 nan 0.000 0.444 345 F N 0.855 120.317 119.950 -0.814 0.000 2.102 345 F HA -0.155 4.521 4.527 0.248 0.000 0.298 345 F C 2.146 177.513 175.800 -0.723 0.000 1.105 345 F CA 2.158 59.358 58.000 -1.334 0.000 1.239 345 F CB -0.204 38.008 39.000 -1.314 0.000 0.991 345 F HN 0.130 nan 8.300 nan 0.000 0.474 346 K N 0.142 120.275 120.400 -0.445 0.000 2.063 346 K HA -0.201 4.269 4.320 0.249 0.000 0.208 346 K C 2.128 178.487 176.600 -0.402 0.000 1.048 346 K CA 1.728 57.783 56.287 -0.385 0.000 0.928 346 K CB -0.237 32.150 32.500 -0.188 0.000 0.713 346 K HN 0.251 nan 8.250 nan 0.000 0.442 347 K N 0.397 120.603 120.400 -0.324 0.000 2.097 347 K HA -0.089 4.381 4.320 0.249 0.000 0.206 347 K C 2.146 178.572 176.600 -0.289 0.000 1.049 347 K CA 1.091 57.233 56.287 -0.241 0.000 0.933 347 K CB -0.076 32.332 32.500 -0.152 0.000 0.717 347 K HN 0.138 nan 8.250 nan 0.000 0.442 348 A N 1.640 124.196 122.820 -0.440 0.000 1.972 348 A HA -0.112 4.358 4.320 0.249 0.000 0.219 348 A C 1.857 179.187 177.584 -0.424 0.000 1.169 348 A CA 1.229 53.013 52.037 -0.422 0.000 0.635 348 A CB -0.611 18.023 19.000 -0.611 0.000 0.810 348 A HN 0.486 nan 8.150 nan 0.000 0.446 349 I N -4.722 115.429 120.570 -0.697 0.000 3.864 349 I HA 0.215 4.534 4.170 0.249 0.000 0.326 349 I C -0.862 174.908 176.117 -0.578 0.000 1.444 349 I CA -0.150 60.611 61.300 -0.899 0.000 1.195 349 I CB -0.247 37.049 38.000 -1.173 0.000 1.124 349 I HN 0.015 nan 8.210 nan 0.000 0.407 350 D N 1.542 121.781 120.400 -0.269 0.000 2.708 350 D HA -0.163 4.627 4.640 0.249 0.000 0.236 350 D C -0.163 176.053 176.300 -0.141 0.000 1.146 350 D CA 0.853 54.777 54.000 -0.127 0.000 0.662 350 D CB -1.196 39.614 40.800 0.018 0.000 1.059 350 D HN 0.499 nan 8.370 nan 0.000 0.428 351 L N 0.000 121.112 121.223 -0.184 0.000 2.949 351 L HA 0.000 4.490 4.340 0.249 0.000 0.249 351 L CA 0.000 54.756 54.840 -0.140 0.000 0.813 351 L CB 0.000 41.960 42.059 -0.164 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502