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 1sxq_1_A 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 0.000 176.333 176.300 0.054 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 K N 5.280 125.731 120.400 0.086 0.000 2.307 2 K HA 0.786 5.263 4.320 0.261 0.000 0.263 2 K C -0.998 175.784 176.600 0.304 0.000 0.973 2 K CA -0.553 55.830 56.287 0.159 0.000 0.846 2 K CB 1.878 34.406 32.500 0.046 0.000 1.100 2 K HN 0.681 nan 8.250 nan 0.000 0.438 3 I N 2.008 122.754 120.570 0.292 0.000 2.493 3 I HA 0.460 4.786 4.170 0.261 0.000 0.298 3 I C -0.310 175.882 176.117 0.126 0.000 0.998 3 I CA -0.849 60.574 61.300 0.204 0.000 1.137 3 I CB 1.962 40.022 38.000 0.099 0.000 1.310 3 I HN 0.588 nan 8.210 nan 0.000 0.445 4 A N 7.015 129.748 122.820 -0.144 0.000 2.355 4 A HA 0.823 5.299 4.320 0.261 0.000 0.317 4 A C -1.020 176.478 177.584 -0.144 0.000 1.094 4 A CA -0.520 51.262 52.037 -0.425 0.000 0.764 4 A CB 1.389 19.791 19.000 -0.996 0.000 1.230 4 A HN 0.746 nan 8.150 nan 0.000 0.448 5 I N 3.540 124.065 120.570 -0.075 0.000 2.545 5 I HA 0.763 5.090 4.170 0.261 0.000 0.292 5 I C -1.027 175.081 176.117 -0.015 0.000 1.040 5 I CA -1.194 60.106 61.300 0.000 0.000 1.068 5 I CB 1.430 39.461 38.000 0.053 0.000 1.251 5 I HN 0.772 nan 8.210 nan 0.000 0.424 6 I N 4.159 124.755 120.570 0.044 0.000 3.095 6 I HA 0.532 4.858 4.170 0.261 0.000 0.310 6 I C -1.718 174.455 176.117 0.093 0.000 1.196 6 I CA -0.871 60.466 61.300 0.062 0.000 0.985 6 I CB 2.177 40.296 38.000 0.199 0.000 1.250 6 I HN 0.495 nan 8.210 nan 0.000 0.446 7 N N 3.866 122.623 118.700 0.096 0.000 2.421 7 N HA 0.298 5.194 4.740 0.261 0.000 0.285 7 N C 0.090 175.701 175.510 0.168 0.000 1.027 7 N CA -0.522 52.592 53.050 0.106 0.000 0.918 7 N CB 2.146 40.676 38.487 0.071 0.000 1.152 7 N HN 0.981 nan 8.380 nan 0.000 0.485 8 M N 2.542 122.252 119.600 0.183 0.000 2.476 8 M HA 0.083 4.719 4.480 0.261 0.000 0.262 8 M C 0.793 177.191 176.300 0.163 0.000 1.079 8 M CA 1.315 56.745 55.300 0.216 0.000 1.104 8 M CB 0.216 33.004 32.600 0.313 0.000 1.409 8 M HN 0.678 nan 8.290 nan 0.000 0.467 9 G N -0.329 108.553 108.800 0.137 0.000 4.399 9 G HA2 0.206 4.323 3.960 0.261 0.000 0.268 9 G HA3 0.206 4.323 3.960 0.261 0.000 0.268 9 G C -1.154 173.805 174.900 0.099 0.000 1.038 9 G CA -0.505 44.655 45.100 0.100 0.000 0.811 9 G HN 0.395 nan 8.290 nan 0.000 0.408 10 N N 0.356 119.118 118.700 0.104 0.000 2.235 10 N HA 0.338 5.234 4.740 0.261 0.000 0.293 10 N C -1.114 174.438 175.510 0.070 0.000 1.083 10 N CA -0.819 52.282 53.050 0.085 0.000 0.801 10 N CB 1.457 39.990 38.487 0.077 0.000 1.559 10 N HN 0.024 nan 8.380 nan 0.000 0.472 11 N N 0.363 119.096 118.700 0.054 0.000 2.479 11 N HA 0.207 5.103 4.740 0.261 0.000 0.257 11 N C -1.318 174.182 175.510 -0.018 0.000 1.232 11 N CA 0.002 53.066 53.050 0.023 0.000 0.920 11 N CB 0.626 39.126 38.487 0.021 0.000 1.105 11 N HN 0.246 nan 8.380 nan 0.000 0.444 12 V N 5.107 124.981 119.914 -0.066 0.000 2.409 12 V HA 0.411 4.687 4.120 0.261 0.000 0.291 12 V C 0.771 176.797 176.094 -0.114 0.000 1.020 12 V CA -0.329 61.907 62.300 -0.107 0.000 0.848 12 V CB 0.958 32.691 31.823 -0.150 0.000 0.990 12 V HN 0.703 nan 8.190 nan 0.000 0.430 13 I N 2.829 123.337 120.570 -0.105 0.000 3.680 13 I HA 0.248 4.575 4.170 0.261 0.000 0.261 13 I C 0.532 176.618 176.117 -0.052 0.000 1.121 13 I CA 0.092 61.352 61.300 -0.067 0.000 1.429 13 I CB 0.827 38.803 38.000 -0.041 0.000 1.719 13 I HN 0.757 nan 8.210 nan 0.000 0.413 14 N N 0.003 118.637 118.700 -0.110 0.000 3.550 14 N HA 0.293 5.189 4.740 0.261 0.000 0.345 14 N C -0.544 174.755 175.510 -0.352 0.000 1.647 14 N CA -0.576 52.376 53.050 -0.162 0.000 0.737 14 N CB 0.157 38.680 38.487 0.059 0.000 2.178 14 N HN -0.098 nan 8.380 nan 0.000 0.638 15 F N -0.269 119.694 119.950 0.021 0.000 2.645 15 F HA 0.458 5.145 4.527 0.266 0.000 0.300 15 F C 1.315 177.149 175.800 0.058 0.000 1.115 15 F CA -0.315 57.699 58.000 0.022 0.000 1.355 15 F CB 0.152 39.152 39.000 0.000 0.000 1.026 15 F HN 0.275 nan 8.300 nan 0.000 0.536 16 K N 0.094 120.586 120.400 0.154 0.000 2.432 16 K HA 0.035 4.512 4.320 0.261 0.000 0.196 16 K C 0.718 177.383 176.600 0.110 0.000 1.038 16 K CA 0.735 57.098 56.287 0.127 0.000 0.986 16 K CB -0.003 32.551 32.500 0.090 0.000 0.782 16 K HN 0.258 nan 8.250 nan 0.000 0.485 17 T N -3.711 110.900 114.554 0.096 0.000 2.900 17 T HA 0.252 4.759 4.350 0.261 0.000 0.295 17 T C 1.107 175.877 174.700 0.115 0.000 1.044 17 T CA -0.982 61.174 62.100 0.093 0.000 0.995 17 T CB 1.972 70.877 68.868 0.062 0.000 1.072 17 T HN -0.251 nan 8.240 nan 0.000 0.473 18 V N 2.124 122.116 119.914 0.130 0.000 2.295 18 V HA -0.009 4.268 4.120 0.261 0.000 0.246 18 V C -0.707 175.471 176.094 0.139 0.000 1.049 18 V CA 1.374 63.766 62.300 0.155 0.000 1.024 18 V CB -1.541 30.368 31.823 0.144 0.000 0.648 18 V HN 0.713 nan 8.190 nan 0.000 0.447 19 P HA -0.144 nan 4.420 nan 0.000 0.215 19 P C 2.136 179.467 177.300 0.051 0.000 1.153 19 P CA 1.995 65.150 63.100 0.092 0.000 0.853 19 P CB -0.063 31.688 31.700 0.085 0.000 0.788 20 S N -1.183 114.524 115.700 0.013 0.000 2.355 20 S HA -0.134 4.492 4.470 0.261 0.000 0.222 20 S C 2.115 176.628 174.600 -0.144 0.000 1.031 20 S CA 1.858 60.011 58.200 -0.079 0.000 0.993 20 S CB -1.089 62.047 63.200 -0.105 0.000 0.859 20 S HN 0.015 nan 8.310 nan 0.000 0.453 21 S N 1.887 117.556 115.700 -0.052 0.000 2.359 21 S HA -0.203 4.424 4.470 0.261 0.000 0.223 21 S C 1.904 176.670 174.600 0.277 0.000 1.039 21 S CA 1.758 60.000 58.200 0.069 0.000 1.042 21 S CB -0.682 62.785 63.200 0.444 0.000 0.915 21 S HN 0.872 nan 8.310 nan 0.000 0.439 22 E N 0.789 121.154 120.200 0.275 0.000 2.110 22 E HA -0.155 4.351 4.350 0.261 0.000 0.193 22 E C 1.735 178.377 176.600 0.070 0.000 0.988 22 E CA 1.643 58.196 56.400 0.254 0.000 0.804 22 E CB -0.805 29.038 29.700 0.238 0.000 0.745 22 E HN 0.385 nan 8.360 nan 0.000 0.458 23 T N 1.558 116.124 114.554 0.019 0.000 2.777 23 T HA -0.034 4.473 4.350 0.261 0.000 0.266 23 T C 1.978 176.640 174.700 -0.063 0.000 1.040 23 T CA 1.211 63.293 62.100 -0.031 0.000 1.141 23 T CB -0.172 68.667 68.868 -0.049 0.000 0.868 23 T HN 0.160 nan 8.240 nan 0.000 0.444 24 I N -0.329 120.142 120.570 -0.165 0.000 2.252 24 I HA -0.132 4.195 4.170 0.261 0.000 0.245 24 I C 2.133 178.223 176.117 -0.045 0.000 1.102 24 I CA 1.306 62.460 61.300 -0.243 0.000 1.385 24 I CB -0.377 37.159 38.000 -0.772 0.000 1.064 24 I HN 0.177 nan 8.210 nan 0.000 0.414 25 Y N 0.912 121.176 120.300 -0.060 0.000 2.165 25 Y HA -0.232 4.473 4.550 0.259 0.000 0.286 25 Y C 2.399 178.115 175.900 -0.307 0.000 1.155 25 Y CA 1.527 59.560 58.100 -0.112 0.000 1.164 25 Y CB -0.487 37.875 38.460 -0.163 0.000 0.978 25 Y HN 0.070 nan 8.280 nan 0.000 0.513 26 L N -1.692 119.395 121.223 -0.227 0.000 2.046 26 L HA -0.233 4.263 4.340 0.261 0.000 0.208 26 L C 2.341 179.163 176.870 -0.080 0.000 1.077 26 L CA 1.427 56.120 54.840 -0.244 0.000 0.747 26 L CB -0.743 41.208 42.059 -0.181 0.000 0.896 26 L HN 0.241 nan 8.230 nan 0.000 0.432 27 F N 1.064 120.936 119.950 -0.130 0.000 2.126 27 F HA -0.254 4.431 4.527 0.264 0.000 0.299 27 F C 2.383 178.151 175.800 -0.054 0.000 1.096 27 F CA 1.680 59.630 58.000 -0.084 0.000 1.255 27 F CB -0.227 38.717 39.000 -0.092 0.000 0.997 27 F HN -0.136 nan 8.300 nan 0.000 0.479 28 K N -0.003 120.224 120.400 -0.289 0.000 2.025 28 K HA -0.131 4.345 4.320 0.261 0.000 0.207 28 K C 2.182 178.655 176.600 -0.212 0.000 1.049 28 K CA 1.502 57.584 56.287 -0.342 0.000 0.933 28 K CB -0.842 31.611 32.500 -0.077 0.000 0.714 28 K HN 0.276 nan 8.250 nan 0.000 0.438 29 V N 1.697 121.556 119.914 -0.091 0.000 2.515 29 V HA -0.189 4.087 4.120 0.261 0.000 0.250 29 V C 1.864 177.910 176.094 -0.080 0.000 1.058 29 V CA 1.450 63.745 62.300 -0.010 0.000 1.064 29 V CB -0.208 31.693 31.823 0.130 0.000 0.675 29 V HN 0.270 nan 8.190 nan 0.000 0.461 30 I N -0.736 119.730 120.570 -0.174 0.000 2.353 30 I HA -0.147 4.180 4.170 0.261 0.000 0.248 30 I C 2.529 178.565 176.117 -0.136 0.000 1.119 30 I CA 1.460 62.663 61.300 -0.162 0.000 1.417 30 I CB -0.365 37.564 38.000 -0.118 0.000 1.078 30 I HN 0.233 nan 8.210 nan 0.000 0.421 31 S N 0.407 115.959 115.700 -0.246 0.000 2.382 31 S HA -0.184 4.443 4.470 0.261 0.000 0.228 31 S C 1.747 176.264 174.600 -0.138 0.000 1.027 31 S CA 1.231 59.285 58.200 -0.244 0.000 0.991 31 S CB -0.269 62.646 63.200 -0.474 0.000 0.823 31 S HN 0.460 nan 8.310 nan 0.000 0.469 32 E N 1.142 121.271 120.200 -0.117 0.000 2.418 32 E HA -0.042 4.465 4.350 0.261 0.000 0.197 32 E C 1.456 178.044 176.600 -0.020 0.000 1.026 32 E CA 0.641 57.010 56.400 -0.051 0.000 0.862 32 E CB -0.223 29.463 29.700 -0.023 0.000 0.799 32 E HN 0.697 nan 8.360 nan 0.000 0.518 33 M N -2.409 117.177 119.600 -0.023 0.000 2.493 33 M HA 0.381 5.017 4.480 0.261 0.000 0.244 33 M C 0.933 177.226 176.300 -0.011 0.000 1.182 33 M CA 0.502 55.800 55.300 -0.004 0.000 0.981 33 M CB 0.455 33.059 32.600 0.006 0.000 1.551 33 M HN 0.013 nan 8.290 nan 0.000 0.476 34 G N 1.718 110.505 108.800 -0.020 0.000 2.136 34 G HA2 -0.198 3.918 3.960 0.261 0.000 0.242 34 G HA3 -0.198 3.918 3.960 0.261 0.000 0.242 34 G C -0.269 174.623 174.900 -0.012 0.000 0.989 34 G CA -0.057 45.033 45.100 -0.016 0.000 0.682 34 G HN 0.522 nan 8.290 nan 0.000 0.522 35 L N 0.135 121.348 121.223 -0.016 0.000 2.325 35 L HA 0.391 4.887 4.340 0.261 0.000 0.279 35 L C 0.745 177.621 176.870 0.010 0.000 1.054 35 L CA -0.790 54.050 54.840 -0.001 0.000 0.804 35 L CB 1.547 43.611 42.059 0.008 0.000 1.200 35 L HN 0.275 nan 8.230 nan 0.000 0.436 36 N N 2.036 120.759 118.700 0.039 0.000 2.415 36 N HA 0.345 5.241 4.740 0.261 0.000 0.246 36 N C -1.296 174.289 175.510 0.125 0.000 1.078 36 N CA -0.283 52.812 53.050 0.073 0.000 0.942 36 N CB 1.065 39.596 38.487 0.073 0.000 1.140 36 N HN 0.326 nan 8.380 nan 0.000 0.501 37 V N 3.163 123.169 119.914 0.153 0.000 2.841 37 V HA 0.457 4.733 4.120 0.261 0.000 0.310 37 V C -1.530 174.781 176.094 0.362 0.000 1.090 37 V CA -0.699 61.736 62.300 0.224 0.000 0.930 37 V CB 2.160 34.086 31.823 0.171 0.000 1.014 37 V HN 0.631 nan 8.190 nan 0.000 0.425 38 D N 5.116 125.677 120.400 0.268 0.000 2.481 38 D HA 0.536 5.332 4.640 0.261 0.000 0.244 38 D C -0.494 175.791 176.300 -0.024 0.000 1.057 38 D CA -0.052 54.043 54.000 0.158 0.000 0.848 38 D CB 2.542 43.446 40.800 0.174 0.000 1.388 38 D HN 0.506 nan 8.370 nan 0.000 0.475 39 I N 2.104 122.543 120.570 -0.219 0.000 2.353 39 I HA 0.255 4.582 4.170 0.261 0.000 0.293 39 I C -0.200 175.735 176.117 -0.303 0.000 0.992 39 I CA -0.671 60.466 61.300 -0.271 0.000 1.268 39 I CB 1.093 38.848 38.000 -0.410 0.000 1.387 39 I HN 0.062 nan 8.210 nan 0.000 0.478 40 I N 5.151 125.508 120.570 -0.356 0.000 2.378 40 I HA 0.445 4.772 4.170 0.261 0.000 0.291 40 I C 0.127 175.680 176.117 -0.941 0.000 0.992 40 I CA -0.014 60.931 61.300 -0.591 0.000 1.154 40 I CB 1.157 38.773 38.000 -0.640 0.000 1.315 40 I HN 0.539 nan 8.210 nan 0.000 0.448 41 S N 4.182 119.238 115.700 -1.073 0.000 2.998 41 S HA 0.610 5.236 4.470 0.261 0.000 0.321 41 S C 1.072 175.072 174.600 -1.001 0.000 1.171 41 S CA -0.573 56.995 58.200 -1.053 0.000 0.882 41 S CB 1.022 63.955 63.200 -0.444 0.000 1.301 41 S HN 0.536 nan 8.310 nan 0.000 0.629 42 L N 0.527 121.538 121.223 -0.353 0.000 2.083 42 L HA 0.090 4.586 4.340 0.261 0.000 0.209 42 L C 0.506 177.320 176.870 -0.094 0.000 1.083 42 L CA 1.320 56.126 54.840 -0.057 0.000 0.752 42 L CB -0.334 41.756 42.059 0.051 0.000 0.899 42 L HN 0.417 nan 8.230 nan 0.000 0.433 43 K N -1.166 119.148 120.400 -0.143 0.000 2.480 43 K HA 0.316 4.793 4.320 0.261 0.000 0.258 43 K C -0.803 175.714 176.600 -0.139 0.000 0.990 43 K CA -1.018 55.205 56.287 -0.107 0.000 0.857 43 K CB 1.287 33.750 32.500 -0.063 0.000 1.384 43 K HN -0.181 nan 8.250 nan 0.000 0.446 44 N N 0.325 118.963 118.700 -0.105 0.000 2.453 44 N HA 0.323 5.219 4.740 0.261 0.000 0.253 44 N C -0.153 175.292 175.510 -0.109 0.000 1.252 44 N CA 0.431 53.417 53.050 -0.108 0.000 0.917 44 N CB 1.288 39.730 38.487 -0.075 0.000 1.117 44 N HN 0.771 nan 8.380 nan 0.000 0.442 45 G N -1.175 107.548 108.800 -0.128 0.000 2.554 45 G HA2 0.252 4.369 3.960 0.261 0.000 0.306 45 G HA3 0.252 4.369 3.960 0.261 0.000 0.306 45 G C 0.643 175.428 174.900 -0.191 0.000 1.320 45 G CA -0.554 44.464 45.100 -0.137 0.000 0.800 45 G HN 0.236 nan 8.290 nan 0.000 0.481 46 V N -0.481 119.273 119.914 -0.267 0.000 2.324 46 V HA -0.154 4.122 4.120 0.261 0.000 0.250 46 V C 1.810 177.553 176.094 -0.585 0.000 1.060 46 V CA 1.966 63.981 62.300 -0.474 0.000 1.042 46 V CB -0.725 30.670 31.823 -0.713 0.000 0.650 46 V HN 0.598 nan 8.190 nan 0.000 0.450 47 Y N -0.347 119.832 120.300 -0.202 0.000 2.481 47 Y HA 0.315 5.020 4.550 0.258 0.000 0.247 47 Y C 1.024 176.645 175.900 -0.466 0.000 1.151 47 Y CA 0.031 57.915 58.100 -0.359 0.000 1.238 47 Y CB 0.172 38.388 38.460 -0.407 0.000 1.179 47 Y HN 0.361 nan 8.280 nan 0.000 0.524 48 T N -2.401 112.025 114.554 -0.213 0.000 2.901 48 T HA 0.654 5.160 4.350 0.261 0.000 0.293 48 T C -0.747 173.833 174.700 -0.201 0.000 1.084 48 T CA -1.033 60.918 62.100 -0.249 0.000 1.008 48 T CB 2.955 71.667 68.868 -0.260 0.000 1.170 48 T HN -0.092 nan 8.240 nan 0.000 0.509 49 K N 0.437 120.709 120.400 -0.214 0.000 2.295 49 K HA 0.675 5.151 4.320 0.261 0.000 0.239 49 K C -0.432 176.018 176.600 -0.250 0.000 0.991 49 K CA -0.913 55.280 56.287 -0.157 0.000 0.845 49 K CB 2.041 34.497 32.500 -0.073 0.000 1.197 49 K HN 0.637 nan 8.250 nan 0.000 0.441 50 S N 0.529 116.122 115.700 -0.180 0.000 2.554 50 S HA 0.213 4.839 4.470 0.261 0.000 0.278 50 S C 0.827 175.321 174.600 -0.175 0.000 1.242 50 S CA -0.554 57.517 58.200 -0.214 0.000 1.051 50 S CB 0.232 63.382 63.200 -0.084 0.000 0.986 50 S HN 0.480 nan 8.310 nan 0.000 0.502 51 F N 2.155 121.992 119.950 -0.189 0.000 2.120 51 F HA -0.103 4.619 4.527 0.325 0.000 0.300 51 F C 2.118 177.914 175.800 -0.006 0.000 1.095 51 F CA 1.416 59.258 58.000 -0.265 0.000 1.249 51 F CB -0.337 38.507 39.000 -0.260 0.000 0.995 51 F HN 0.567 nan 8.300 nan 0.000 0.480 52 D N -0.254 120.272 120.400 0.209 0.000 2.363 52 D HA -0.075 4.721 4.640 0.261 0.000 0.226 52 D C 1.239 177.617 176.300 0.130 0.000 1.020 52 D CA 0.687 54.785 54.000 0.165 0.000 0.892 52 D CB -0.233 40.639 40.800 0.120 0.000 0.900 52 D HN 0.510 nan 8.370 nan 0.000 0.531 53 E N 0.152 120.421 120.200 0.115 0.000 2.526 53 E HA 0.102 4.608 4.350 0.261 0.000 0.208 53 E C 0.372 177.051 176.600 0.130 0.000 0.997 53 E CA -0.072 56.386 56.400 0.096 0.000 0.961 53 E CB 1.504 31.235 29.700 0.051 0.000 1.030 53 E HN 0.076 nan 8.360 nan 0.000 0.483 54 V N -1.898 118.141 119.914 0.208 0.000 3.040 54 V HA 0.504 4.780 4.120 0.261 0.000 0.312 54 V C -1.015 175.291 176.094 0.354 0.000 1.115 54 V CA -1.201 61.267 62.300 0.280 0.000 0.998 54 V CB 2.387 34.443 31.823 0.388 0.000 1.042 54 V HN -0.176 nan 8.190 nan 0.000 0.433 55 D N 1.728 122.301 120.400 0.289 0.000 2.373 55 D HA 0.297 5.093 4.640 0.261 0.000 0.227 55 D C 0.712 177.180 176.300 0.280 0.000 1.091 55 D CA -0.041 54.097 54.000 0.231 0.000 0.840 55 D CB 1.851 42.723 40.800 0.121 0.000 1.060 55 D HN 0.512 nan 8.370 nan 0.000 0.502 56 V N 4.903 124.911 119.914 0.156 0.000 2.546 56 V HA -0.202 4.074 4.120 0.261 0.000 0.254 56 V C 1.305 177.559 176.094 0.266 0.000 1.076 56 V CA 1.618 63.884 62.300 -0.057 0.000 1.087 56 V CB -0.332 30.902 31.823 -0.983 0.000 0.674 56 V HN 0.536 nan 8.190 nan 0.000 0.470 57 N N 0.222 119.040 118.700 0.196 0.000 2.449 57 N HA -0.037 4.859 4.740 0.261 0.000 0.191 57 N C 0.844 176.430 175.510 0.126 0.000 1.161 57 N CA 0.730 53.892 53.050 0.185 0.000 0.863 57 N CB -0.030 38.486 38.487 0.047 0.000 0.980 57 N HN 0.565 nan 8.380 nan 0.000 0.458 58 D N -0.496 119.952 120.400 0.080 0.000 2.348 58 D HA -0.005 4.791 4.640 0.261 0.000 0.211 58 D C -0.030 176.153 176.300 -0.194 0.000 0.998 58 D CA 0.404 54.344 54.000 -0.100 0.000 0.873 58 D CB 0.203 40.871 40.800 -0.220 0.000 0.925 58 D HN 0.225 nan 8.370 nan 0.000 0.524 59 Y N 0.746 121.129 120.300 0.139 0.000 2.376 59 Y HA 0.168 4.876 4.550 0.262 0.000 0.325 59 Y C 1.517 177.535 175.900 0.197 0.000 1.199 59 Y CA -0.537 57.645 58.100 0.137 0.000 1.206 59 Y CB 1.139 39.654 38.460 0.093 0.000 1.229 59 Y HN -0.229 nan 8.280 nan 0.000 0.480 60 D N 0.943 121.518 120.400 0.292 0.000 2.346 60 D HA 0.049 4.846 4.640 0.261 0.000 0.206 60 D C 0.154 176.624 176.300 0.284 0.000 1.001 60 D CA 0.865 55.002 54.000 0.230 0.000 0.871 60 D CB 0.564 41.437 40.800 0.122 0.000 0.943 60 D HN 0.347 nan 8.370 nan 0.000 0.518 61 R N 0.726 121.384 120.500 0.263 0.000 2.604 61 R HA 0.404 4.900 4.340 0.261 0.000 0.281 61 R C -1.349 174.988 176.300 0.062 0.000 1.020 61 R CA -0.831 55.397 56.100 0.212 0.000 0.899 61 R CB 2.241 32.556 30.300 0.025 0.000 1.205 61 R HN -0.033 nan 8.270 nan 0.000 0.450 62 L N 4.232 125.447 121.223 -0.012 0.000 2.319 62 L HA 0.573 5.070 4.340 0.261 0.000 0.281 62 L C -0.940 175.958 176.870 0.046 0.000 1.005 62 L CA -0.304 54.395 54.840 -0.235 0.000 0.828 62 L CB 1.067 42.642 42.059 -0.807 0.000 1.227 62 L HN 0.569 nan 8.230 nan 0.000 0.415 63 I N 5.549 126.150 120.570 0.052 0.000 2.377 63 I HA 0.511 4.838 4.170 0.261 0.000 0.293 63 I C -0.773 175.406 176.117 0.104 0.000 0.987 63 I CA -0.905 60.468 61.300 0.123 0.000 1.185 63 I CB 1.924 39.989 38.000 0.108 0.000 1.341 63 I HN 0.248 nan 8.210 nan 0.000 0.455 64 V N 6.811 126.800 119.914 0.126 0.000 2.483 64 V HA 0.290 4.567 4.120 0.261 0.000 0.297 64 V C 0.009 176.104 176.094 0.001 0.000 1.027 64 V CA -0.780 61.591 62.300 0.120 0.000 0.855 64 V CB 1.971 33.936 31.823 0.237 0.000 0.995 64 V HN 0.380 nan 8.190 nan 0.000 0.424 65 V N 5.872 125.795 119.914 0.015 0.000 2.508 65 V HA 0.147 4.424 4.120 0.261 0.000 0.281 65 V C 0.846 176.887 176.094 -0.089 0.000 1.041 65 V CA -0.433 61.852 62.300 -0.026 0.000 1.016 65 V CB 0.820 32.668 31.823 0.042 0.000 0.984 65 V HN 1.090 nan 8.190 nan 0.000 0.478 66 N N 3.483 122.042 118.700 -0.235 0.000 2.374 66 N HA 0.234 5.130 4.740 0.261 0.000 0.241 66 N C -0.279 175.321 175.510 0.149 0.000 1.262 66 N CA -0.242 52.730 53.050 -0.130 0.000 0.880 66 N CB 0.769 39.288 38.487 0.053 0.000 1.105 66 N HN 0.607 nan 8.380 nan 0.000 0.438 67 S N 0.068 115.926 115.700 0.264 0.000 2.578 67 S HA 0.220 4.846 4.470 0.261 0.000 0.272 67 S C -1.019 173.688 174.600 0.179 0.000 1.145 67 S CA -0.863 57.456 58.200 0.199 0.000 0.835 67 S CB 1.279 64.573 63.200 0.158 0.000 1.104 67 S HN 0.787 nan 8.310 nan 0.000 0.458 68 S N 1.204 116.976 115.700 0.119 0.000 2.593 68 S HA 0.491 5.117 4.470 0.261 0.000 0.269 68 S C 0.744 175.320 174.600 -0.041 0.000 1.334 68 S CA -0.144 58.084 58.200 0.047 0.000 1.015 68 S CB 0.018 63.251 63.200 0.055 0.000 0.912 68 S HN 0.937 nan 8.310 nan 0.000 0.541 69 I N 0.296 120.769 120.570 -0.161 0.000 3.658 69 I HA 0.457 4.783 4.170 0.261 0.000 0.328 69 I C -0.098 175.654 176.117 -0.608 0.000 1.567 69 I CA -0.798 60.302 61.300 -0.332 0.000 1.078 69 I CB -0.229 37.602 38.000 -0.282 0.000 1.267 69 I HN 0.423 nan 8.210 nan 0.000 0.495 70 N N 1.806 120.214 118.700 -0.488 0.000 2.497 70 N HA 0.181 5.077 4.740 0.261 0.000 0.268 70 N C -0.978 174.126 175.510 -0.677 0.000 1.171 70 N CA 0.045 52.732 53.050 -0.605 0.000 0.948 70 N CB 0.350 38.409 38.487 -0.712 0.000 1.069 70 N HN 0.199 nan 8.380 nan 0.000 0.460 71 F N 4.711 124.537 119.950 -0.208 0.000 2.451 71 F HA 0.315 4.968 4.527 0.209 0.000 0.356 71 F C -0.144 175.622 175.800 -0.057 0.000 1.178 71 F CA -0.622 57.355 58.000 -0.038 0.000 1.210 71 F CB -0.574 38.519 39.000 0.155 0.000 1.504 71 F HN 0.320 nan 8.300 nan 0.000 0.598 72 F N 1.326 121.387 119.950 0.185 0.000 2.607 72 F HA 0.310 4.991 4.527 0.257 0.000 0.374 72 F C 1.557 177.446 175.800 0.148 0.000 1.104 72 F CA 0.801 58.880 58.000 0.132 0.000 1.296 72 F CB 0.207 39.258 39.000 0.084 0.000 1.085 72 F HN 0.697 nan 8.300 nan 0.000 0.584 73 G N 1.550 110.535 108.800 0.308 0.000 2.189 73 G HA2 -0.112 4.004 3.960 0.261 0.000 0.267 73 G HA3 -0.112 4.004 3.960 0.261 0.000 0.267 73 G C 1.120 176.145 174.900 0.208 0.000 0.975 73 G CA 0.475 45.705 45.100 0.216 0.000 0.644 73 G HN 1.943 nan 8.290 nan 0.000 0.537 74 G N -0.941 108.007 108.800 0.246 0.000 2.179 74 G HA2 -0.291 3.825 3.960 0.261 0.000 0.257 74 G HA3 -0.291 3.825 3.960 0.261 0.000 0.257 74 G C 0.304 175.460 174.900 0.427 0.000 1.010 74 G CA 1.485 46.757 45.100 0.285 0.000 0.736 74 G HN 1.011 nan 8.290 nan 0.000 0.513 75 K N 0.168 120.753 120.400 0.307 0.000 2.095 75 K HA 0.519 4.995 4.320 0.261 0.000 0.252 75 K C -2.590 173.884 176.600 -0.210 0.000 0.977 75 K CA -2.161 54.170 56.287 0.074 0.000 0.900 75 K CB 1.275 33.793 32.500 0.029 0.000 1.060 75 K HN -0.039 nan 8.250 nan 0.000 0.449 76 P HA 0.019 nan 4.420 nan 0.000 0.271 76 P C -0.996 176.136 177.300 -0.280 0.000 1.218 76 P CA -0.171 62.214 63.100 -1.192 0.000 0.780 76 P CB 0.429 31.332 31.700 -1.328 0.000 0.901 77 N N 2.898 121.625 118.700 0.045 0.000 2.531 77 N HA 0.150 5.046 4.740 0.261 0.000 0.268 77 N C 0.701 176.300 175.510 0.148 0.000 1.023 77 N CA -0.295 52.864 53.050 0.181 0.000 0.896 77 N CB 0.615 39.285 38.487 0.305 0.000 1.233 77 N HN 0.222 nan 8.380 nan 0.000 0.512 78 L N 2.111 123.379 121.223 0.076 0.000 2.131 78 L HA -0.122 4.375 4.340 0.261 0.000 0.210 78 L C 2.313 179.252 176.870 0.116 0.000 1.092 78 L CA 1.388 56.283 54.840 0.091 0.000 0.759 78 L CB -0.327 41.778 42.059 0.078 0.000 0.903 78 L HN 0.559 nan 8.230 nan 0.000 0.435 79 A N 0.601 123.495 122.820 0.124 0.000 1.902 79 A HA -0.186 4.291 4.320 0.261 0.000 0.217 79 A C 2.195 179.851 177.584 0.121 0.000 1.181 79 A CA 1.597 53.721 52.037 0.145 0.000 0.623 79 A CB -0.530 18.544 19.000 0.123 0.000 0.818 79 A HN 0.353 nan 8.150 nan 0.000 0.443 80 I N -0.605 120.030 120.570 0.107 0.000 2.193 80 I HA -0.208 4.118 4.170 0.261 0.000 0.240 80 I C 2.391 178.565 176.117 0.094 0.000 1.084 80 I CA 1.013 62.362 61.300 0.081 0.000 1.365 80 I CB -0.404 37.593 38.000 -0.006 0.000 1.064 80 I HN 0.261 nan 8.210 nan 0.000 0.410 81 L N 0.002 121.303 121.223 0.130 0.000 2.046 81 L HA -0.190 4.306 4.340 0.261 0.000 0.208 81 L C 2.671 179.539 176.870 -0.003 0.000 1.077 81 L CA 1.309 56.171 54.840 0.037 0.000 0.747 81 L CB -0.608 41.421 42.059 -0.050 0.000 0.896 81 L HN 0.163 nan 8.230 nan 0.000 0.432 82 S N -0.219 115.450 115.700 -0.052 0.000 2.383 82 S HA -0.103 4.523 4.470 0.261 0.000 0.227 82 S C 2.182 176.369 174.600 -0.687 0.000 1.026 82 S CA 1.055 59.081 58.200 -0.290 0.000 0.981 82 S CB -0.238 62.809 63.200 -0.256 0.000 0.818 82 S HN 0.482 nan 8.310 nan 0.000 0.472 83 A N 1.503 124.036 122.820 -0.479 0.000 1.898 83 A HA -0.110 4.367 4.320 0.261 0.000 0.216 83 A C 2.117 179.683 177.584 -0.029 0.000 1.181 83 A CA 1.058 52.907 52.037 -0.313 0.000 0.620 83 A CB -0.486 18.546 19.000 0.054 0.000 0.819 83 A HN 0.472 nan 8.150 nan 0.000 0.442 84 Q N -0.448 119.371 119.800 0.032 0.000 2.172 84 Q HA -0.104 4.393 4.340 0.261 0.000 0.200 84 Q C 1.931 177.991 176.000 0.100 0.000 0.964 84 Q CA 1.202 57.074 55.803 0.115 0.000 0.855 84 Q CB -0.140 28.677 28.738 0.132 0.000 0.918 84 Q HN 0.642 nan 8.270 nan 0.000 0.444 85 K N 0.048 120.485 120.400 0.061 0.000 2.097 85 K HA -0.130 4.346 4.320 0.261 0.000 0.205 85 K C 1.846 178.518 176.600 0.120 0.000 1.050 85 K CA 0.944 57.288 56.287 0.094 0.000 0.938 85 K CB -0.147 32.423 32.500 0.115 0.000 0.718 85 K HN 0.053 nan 8.250 nan 0.000 0.442 86 F N 1.669 121.551 119.950 -0.114 0.000 2.102 86 F HA -0.172 4.504 4.527 0.248 0.000 0.298 86 F C 2.098 177.922 175.800 0.040 0.000 1.105 86 F CA 1.535 59.503 58.000 -0.054 0.000 1.239 86 F CB -0.137 38.767 39.000 -0.159 0.000 0.991 86 F HN -0.063 nan 8.300 nan 0.000 0.474 87 M N -0.514 119.178 119.600 0.153 0.000 2.117 87 M HA -0.164 4.473 4.480 0.261 0.000 0.262 87 M C 2.404 178.753 176.300 0.082 0.000 1.065 87 M CA 1.714 57.071 55.300 0.095 0.000 1.114 87 M CB -0.740 31.949 32.600 0.149 0.000 1.361 87 M HN 0.209 nan 8.290 nan 0.000 0.408 88 A N 0.008 122.877 122.820 0.081 0.000 1.972 88 A HA -0.177 4.299 4.320 0.261 0.000 0.219 88 A C 2.099 179.700 177.584 0.027 0.000 1.169 88 A CA 1.761 53.830 52.037 0.054 0.000 0.635 88 A CB -0.458 18.572 19.000 0.049 0.000 0.810 88 A HN 0.292 nan 8.150 nan 0.000 0.446 89 K N -1.515 118.899 120.400 0.023 0.000 2.296 89 K HA -0.017 4.459 4.320 0.261 0.000 0.200 89 K C 0.239 176.844 176.600 0.008 0.000 1.048 89 K CA 0.041 56.330 56.287 0.003 0.000 0.966 89 K CB -0.447 32.052 32.500 -0.001 0.000 0.754 89 K HN 0.407 nan 8.250 nan 0.000 0.466 90 Y N 1.453 121.665 120.300 -0.146 0.000 2.511 90 Y HA 0.040 4.745 4.550 0.259 0.000 0.332 90 Y C 0.243 176.089 175.900 -0.090 0.000 1.177 90 Y CA 0.204 58.221 58.100 -0.139 0.000 1.422 90 Y CB 0.770 39.137 38.460 -0.154 0.000 1.271 90 Y HN -0.145 nan 8.280 nan 0.000 0.550 91 K N 3.928 123.966 120.400 -0.604 0.000 2.593 91 K HA 0.213 4.689 4.320 0.261 0.000 0.208 91 K C -0.376 175.882 176.600 -0.570 0.000 1.051 91 K CA 0.022 56.035 56.287 -0.456 0.000 1.111 91 K CB 0.469 32.800 32.500 -0.280 0.000 0.849 91 K HN 0.560 nan 8.250 nan 0.000 0.479 92 S N 0.025 115.186 115.700 -0.897 0.000 2.840 92 S HA 0.355 4.982 4.470 0.261 0.000 0.307 92 S C -1.178 173.321 174.600 -0.168 0.000 1.180 92 S CA -0.681 57.223 58.200 -0.492 0.000 0.846 92 S CB 1.436 64.369 63.200 -0.446 0.000 1.233 92 S HN 0.180 nan 8.310 nan 0.000 0.548 93 K N 1.312 121.676 120.400 -0.060 0.000 2.401 93 K HA 0.353 4.829 4.320 0.261 0.000 0.278 93 K C -0.928 175.573 176.600 -0.165 0.000 1.018 93 K CA 0.139 56.324 56.287 -0.170 0.000 0.981 93 K CB 0.126 32.436 32.500 -0.316 0.000 0.933 93 K HN 0.461 nan 8.250 nan 0.000 0.477 94 I N 4.777 125.165 120.570 -0.303 0.000 2.377 94 I HA 0.163 4.489 4.170 0.261 0.000 0.293 94 I C -0.906 174.923 176.117 -0.481 0.000 0.987 94 I CA -0.905 60.245 61.300 -0.250 0.000 1.185 94 I CB 0.995 38.903 38.000 -0.154 0.000 1.341 94 I HN 0.546 nan 8.210 nan 0.000 0.455 95 Y N 5.758 126.037 120.300 -0.035 0.000 2.417 95 Y HA 0.274 4.979 4.550 0.259 0.000 0.336 95 Y C -0.454 175.479 175.900 0.056 0.000 0.961 95 Y CA -0.568 57.513 58.100 -0.032 0.000 1.215 95 Y CB 0.593 39.008 38.460 -0.076 0.000 1.120 95 Y HN 0.384 nan 8.280 nan 0.000 0.499 96 Y N 4.543 124.844 120.300 0.001 0.000 2.383 96 Y HA 0.419 5.121 4.550 0.254 0.000 0.344 96 Y C -0.554 175.454 175.900 0.180 0.000 0.986 96 Y CA -1.035 57.106 58.100 0.069 0.000 1.175 96 Y CB 0.522 38.971 38.460 -0.018 0.000 1.152 96 Y HN 0.503 nan 8.280 nan 0.000 0.511 97 L N 7.767 128.960 121.223 -0.050 0.000 2.342 97 L HA 0.132 4.629 4.340 0.261 0.000 0.285 97 L C -0.632 176.301 176.870 0.105 0.000 1.095 97 L CA -0.246 54.651 54.840 0.096 0.000 0.843 97 L CB -0.068 42.063 42.059 0.119 0.000 1.201 97 L HN 0.581 nan 8.230 nan 0.000 0.445 98 F N 3.518 123.556 119.950 0.148 0.000 2.384 98 F HA 0.189 4.872 4.527 0.259 0.000 0.359 98 F C 1.343 177.347 175.800 0.339 0.000 1.143 98 F CA -0.988 57.194 58.000 0.303 0.000 1.216 98 F CB 0.490 39.789 39.000 0.497 0.000 1.512 98 F HN 0.486 nan 8.300 nan 0.000 0.573 99 T N -0.820 113.872 114.554 0.230 0.000 3.044 99 T HA 0.124 4.631 4.350 0.261 0.000 0.250 99 T C 0.111 174.940 174.700 0.215 0.000 1.081 99 T CA 0.040 62.266 62.100 0.210 0.000 1.040 99 T CB 0.006 69.006 68.868 0.220 0.000 0.962 99 T HN 0.361 nan 8.240 nan 0.000 0.506 100 D N 0.204 120.659 120.400 0.092 0.000 2.620 100 D HA 0.281 5.078 4.640 0.261 0.000 0.252 100 D C 0.622 176.877 176.300 -0.074 0.000 1.207 100 D CA -0.800 53.260 54.000 0.099 0.000 0.884 100 D CB 1.804 42.704 40.800 0.166 0.000 1.262 100 D HN -0.028 nan 8.370 nan 0.000 0.552 101 I N 4.215 124.720 120.570 -0.107 0.000 2.399 101 I HA -0.182 4.145 4.170 0.261 0.000 0.254 101 I C 1.876 178.099 176.117 0.177 0.000 1.146 101 I CA 1.500 62.761 61.300 -0.064 0.000 1.412 101 I CB 0.057 37.987 38.000 -0.117 0.000 1.076 101 I HN 0.381 nan 8.210 nan 0.000 0.432 102 R N -0.291 120.277 120.500 0.113 0.000 2.307 102 R HA 0.128 4.624 4.340 0.261 0.000 0.199 102 R C 0.474 176.903 176.300 0.214 0.000 1.000 102 R CA 0.513 56.689 56.100 0.127 0.000 1.023 102 R CB -0.168 30.170 30.300 0.063 0.000 0.908 102 R HN 0.318 nan 8.270 nan 0.000 0.473 103 L N 2.178 123.621 121.223 0.366 0.000 3.030 103 L HA 0.340 4.836 4.340 0.261 0.000 0.252 103 L C -2.218 175.030 176.870 0.630 0.000 1.316 103 L CA -1.884 53.206 54.840 0.417 0.000 0.975 103 L CB 0.346 42.626 42.059 0.368 0.000 1.357 103 L HN -0.158 nan 8.230 nan 0.000 0.534 104 P HA -0.059 nan 4.420 nan 0.000 0.272 104 P C -0.244 177.039 177.300 -0.029 0.000 1.230 104 P CA -0.284 62.760 63.100 -0.093 0.000 0.788 104 P CB 0.835 32.111 31.700 -0.707 0.000 0.949 105 F N 2.154 121.913 119.950 -0.319 0.000 2.563 105 F HA 0.257 4.936 4.527 0.253 0.000 0.363 105 F C 0.136 175.809 175.800 -0.211 0.000 1.123 105 F CA 0.928 58.603 58.000 -0.541 0.000 1.307 105 F CB 0.252 38.690 39.000 -0.937 0.000 1.115 105 F HN 0.440 nan 8.300 nan 0.000 0.592 106 S N 5.116 120.022 115.700 -1.324 0.000 2.550 106 S HA 0.436 5.062 4.470 0.261 0.000 0.270 106 S C -1.573 172.424 174.600 -1.005 0.000 1.145 106 S CA -1.251 56.394 58.200 -0.925 0.000 0.852 106 S CB 1.808 64.760 63.200 -0.414 0.000 1.119 106 S HN 0.662 nan 8.310 nan 0.000 0.465 107 Q N 1.614 121.093 119.800 -0.535 0.000 2.267 107 Q HA 0.351 4.847 4.340 0.261 0.000 0.255 107 Q C 1.035 176.987 176.000 -0.081 0.000 0.923 107 Q CA -0.020 55.651 55.803 -0.218 0.000 0.925 107 Q CB 1.711 30.442 28.738 -0.013 0.000 1.195 107 Q HN 0.964 nan 8.270 nan 0.000 0.417 108 S N 1.903 117.620 115.700 0.028 0.000 2.425 108 S HA -0.086 4.540 4.470 0.261 0.000 0.225 108 S C 1.394 176.092 174.600 0.163 0.000 1.024 108 S CA -0.180 58.095 58.200 0.126 0.000 0.951 108 S CB -0.300 63.038 63.200 0.230 0.000 0.796 108 S HN 0.808 nan 8.310 nan 0.000 0.498 109 W N 3.354 124.657 121.300 0.005 0.000 2.304 109 W HA -0.116 4.679 4.660 0.225 0.000 0.315 109 W C -1.667 174.829 176.519 -0.037 0.000 1.233 109 W CA 1.823 59.157 57.345 -0.018 0.000 1.261 109 W CB -1.414 28.045 29.460 -0.001 0.000 1.150 109 W HN 0.316 nan 8.180 nan 0.000 0.494 110 P HA -0.176 nan 4.420 nan 0.000 0.219 110 P C 0.934 178.043 177.300 -0.318 0.000 1.146 110 P CA 2.136 65.064 63.100 -0.287 0.000 0.808 110 P CB -0.312 31.330 31.700 -0.097 0.000 0.779 111 N N -1.862 116.711 118.700 -0.213 0.000 2.270 111 N HA 0.017 4.914 4.740 0.261 0.000 0.198 111 N C 0.884 176.234 175.510 -0.266 0.000 1.117 111 N CA 0.170 53.127 53.050 -0.156 0.000 0.845 111 N CB 0.008 38.501 38.487 0.009 0.000 0.980 111 N HN -0.147 nan 8.380 nan 0.000 0.486 112 V N 0.264 119.893 119.914 -0.475 0.000 3.151 112 V HA -0.024 4.252 4.120 0.261 0.000 0.241 112 V C 2.012 177.574 176.094 -0.886 0.000 1.173 112 V CA 0.624 62.485 62.300 -0.731 0.000 1.154 112 V CB 0.043 31.591 31.823 -0.457 0.000 0.898 112 V HN 0.367 nan 8.190 nan 0.000 0.473 113 K N 0.901 120.597 120.400 -1.172 0.000 2.218 113 K HA -0.201 4.275 4.320 0.261 0.000 0.205 113 K C 1.094 177.349 176.600 -0.575 0.000 1.046 113 K CA 2.133 57.733 56.287 -1.145 0.000 0.933 113 K CB -0.307 31.377 32.500 -1.359 0.000 0.728 113 K HN 0.406 nan 8.250 nan 0.000 0.454 114 N N 0.405 118.805 118.700 -0.501 0.000 2.230 114 N HA 0.064 4.960 4.740 0.261 0.000 0.202 114 N C -0.300 175.001 175.510 -0.349 0.000 1.119 114 N CA -0.001 52.848 53.050 -0.335 0.000 0.851 114 N CB 0.347 38.680 38.487 -0.255 0.000 0.990 114 N HN 0.125 nan 8.380 nan 0.000 0.497 115 R N 1.281 121.456 120.500 -0.542 0.000 2.615 115 R HA 0.183 4.679 4.340 0.261 0.000 0.270 115 R C -1.262 174.767 176.300 -0.452 0.000 1.081 115 R CA -1.303 54.400 56.100 -0.662 0.000 1.154 115 R CB 0.003 29.421 30.300 -1.469 0.000 1.063 115 R HN 0.006 nan 8.270 nan 0.000 0.519 116 P HA -0.097 nan 4.420 nan 0.000 0.226 116 P C 0.574 177.991 177.300 0.194 0.000 1.153 116 P CA 1.232 64.333 63.100 0.002 0.000 0.777 116 P CB 0.075 31.828 31.700 0.090 0.000 0.794 117 W N -1.625 119.731 121.300 0.094 0.000 3.239 117 W HA 0.625 5.435 4.660 0.249 0.000 0.368 117 W C 1.060 177.533 176.519 -0.076 0.000 1.154 117 W CA -0.007 57.363 57.345 0.043 0.000 1.860 117 W CB -1.277 28.154 29.460 -0.048 0.000 1.094 117 W HN -0.126 nan 8.180 nan 0.000 0.643 118 A N 2.090 124.846 122.820 -0.107 0.000 1.978 118 A HA -0.299 4.177 4.320 0.261 0.000 0.220 118 A C 1.809 179.483 177.584 0.150 0.000 1.170 118 A CA 1.978 53.971 52.037 -0.074 0.000 0.636 118 A CB -1.470 17.430 19.000 -0.168 0.000 0.810 118 A HN 0.527 nan 8.150 nan 0.000 0.448 119 Y N -0.749 119.633 120.300 0.138 0.000 2.465 119 Y HA -0.018 4.709 4.550 0.296 0.000 0.289 119 Y C 1.442 177.414 175.900 0.120 0.000 1.150 119 Y CA 1.022 59.198 58.100 0.127 0.000 1.293 119 Y CB -0.796 37.714 38.460 0.082 0.000 0.977 119 Y HN 0.179 nan 8.280 nan 0.000 0.556 120 L N -1.070 119.820 121.223 -0.555 0.000 2.478 120 L HA 0.015 4.511 4.340 0.261 0.000 0.223 120 L C -0.306 176.228 176.870 -0.560 0.000 1.140 120 L CA 0.465 54.963 54.840 -0.570 0.000 0.842 120 L CB -0.264 41.474 42.059 -0.536 0.000 0.953 120 L HN 0.222 nan 8.230 nan 0.000 0.452 121 Y N -1.503 118.842 120.300 0.075 0.000 2.638 121 Y HA 0.465 5.041 4.550 0.042 0.000 0.339 121 Y C 0.376 176.364 175.900 0.147 0.000 1.084 121 Y CA -1.277 56.906 58.100 0.139 0.000 1.068 121 Y CB 1.694 40.304 38.460 0.250 0.000 1.294 121 Y HN -0.238 nan 8.280 nan 0.000 0.480 122 T N -3.561 111.059 114.554 0.110 0.000 2.901 122 T HA 0.296 4.802 4.350 0.261 0.000 0.293 122 T C 0.532 174.714 174.700 -0.864 0.000 1.084 122 T CA -0.773 61.190 62.100 -0.228 0.000 1.008 122 T CB 1.993 70.781 68.868 -0.133 0.000 1.170 122 T HN 0.824 nan 8.240 nan 0.000 0.509 123 E N 0.365 119.765 120.200 -1.333 0.000 2.085 123 E HA -0.240 4.266 4.350 0.261 0.000 0.194 123 E C 1.718 177.884 176.600 -0.722 0.000 0.994 123 E CA 1.588 56.999 56.400 -1.649 0.000 0.801 123 E CB -0.034 29.040 29.700 -1.044 0.000 0.743 123 E HN 0.846 nan 8.360 nan 0.000 0.453 124 E N 0.188 120.140 120.200 -0.414 0.000 2.153 124 E HA -0.223 4.283 4.350 0.261 0.000 0.194 124 E C 1.777 178.284 176.600 -0.155 0.000 0.988 124 E CA 1.185 57.453 56.400 -0.220 0.000 0.811 124 E CB 0.086 29.703 29.700 -0.139 0.000 0.746 124 E HN 0.365 nan 8.360 nan 0.000 0.466 125 E N -0.167 119.944 120.200 -0.148 0.000 2.107 125 E HA -0.089 4.417 4.350 0.261 0.000 0.191 125 E C 2.019 178.628 176.600 0.015 0.000 0.982 125 E CA 0.768 57.154 56.400 -0.023 0.000 0.809 125 E CB 0.218 29.957 29.700 0.065 0.000 0.756 125 E HN 0.330 nan 8.360 nan 0.000 0.459 126 L N 0.163 121.359 121.223 -0.045 0.000 2.537 126 L HA 0.132 4.628 4.340 0.261 0.000 0.224 126 L C 0.513 177.415 176.870 0.054 0.000 1.065 126 L CA -0.371 54.498 54.840 0.049 0.000 0.860 126 L CB 0.424 42.583 42.059 0.167 0.000 1.086 126 L HN 0.107 nan 8.230 nan 0.000 0.482 127 L N 1.926 123.111 121.223 -0.064 0.000 2.500 127 L HA 0.152 4.648 4.340 0.261 0.000 0.272 127 L C -0.032 176.862 176.870 0.041 0.000 1.149 127 L CA 0.387 55.233 54.840 0.011 0.000 0.897 127 L CB 0.066 42.067 42.059 -0.097 0.000 1.178 127 L HN -0.036 nan 8.230 nan 0.000 0.473 128 I N 6.795 127.438 120.570 0.123 0.000 2.363 128 I HA 0.118 4.445 4.170 0.261 0.000 0.292 128 I C 0.948 177.103 176.117 0.063 0.000 1.075 128 I CA -0.160 61.207 61.300 0.111 0.000 1.333 128 I CB 0.269 38.392 38.000 0.206 0.000 1.415 128 I HN 0.597 nan 8.210 nan 0.000 0.502 129 K N 3.102 123.508 120.400 0.010 0.000 2.348 129 K HA 0.187 4.663 4.320 0.261 0.000 0.194 129 K C 0.661 177.231 176.600 -0.049 0.000 1.052 129 K CA 0.138 56.416 56.287 -0.016 0.000 1.004 129 K CB 0.237 32.721 32.500 -0.027 0.000 0.873 129 K HN 0.452 nan 8.250 nan 0.000 0.523 130 S N 3.565 119.228 115.700 -0.062 0.000 2.573 130 S HA 0.094 4.720 4.470 0.261 0.000 0.277 130 S C -2.290 172.228 174.600 -0.136 0.000 1.346 130 S CA -0.777 57.366 58.200 -0.095 0.000 1.034 130 S CB 0.444 63.599 63.200 -0.074 0.000 0.879 130 S HN 0.119 nan 8.310 nan 0.000 0.528 131 P HA 0.239 nan 4.420 nan 0.000 0.269 131 P C -0.921 176.216 177.300 -0.272 0.000 1.209 131 P CA 0.073 63.060 63.100 -0.187 0.000 0.776 131 P CB 0.353 31.954 31.700 -0.165 0.000 0.876 132 I N 2.046 122.417 120.570 -0.332 0.000 2.465 132 I HA 0.352 4.679 4.170 0.261 0.000 0.291 132 I C 0.510 176.355 176.117 -0.454 0.000 1.014 132 I CA -0.854 60.185 61.300 -0.435 0.000 1.093 132 I CB 2.327 39.979 38.000 -0.581 0.000 1.267 132 I HN 0.216 nan 8.210 nan 0.000 0.431 133 K N 5.991 126.115 120.400 -0.460 0.000 2.265 133 K HA 0.543 5.019 4.320 0.261 0.000 0.267 133 K C -1.363 175.048 176.600 -0.315 0.000 0.994 133 K CA -0.507 55.537 56.287 -0.405 0.000 0.860 133 K CB 1.609 33.912 32.500 -0.327 0.000 1.099 133 K HN 0.391 nan 8.250 nan 0.000 0.448 134 V N 6.738 126.369 119.914 -0.472 0.000 2.406 134 V HA 0.242 4.519 4.120 0.261 0.000 0.272 134 V C 0.177 176.281 176.094 0.015 0.000 1.043 134 V CA -0.485 61.659 62.300 -0.260 0.000 0.915 134 V CB 0.926 32.390 31.823 -0.598 0.000 0.988 134 V HN 0.716 nan 8.190 nan 0.000 0.466 135 I N 4.646 125.319 120.570 0.173 0.000 2.287 135 I HA 0.212 4.538 4.170 0.261 0.000 0.290 135 I C 0.608 176.929 176.117 0.340 0.000 1.069 135 I CA 0.248 61.680 61.300 0.219 0.000 1.237 135 I CB 1.213 39.323 38.000 0.182 0.000 1.418 135 I HN 0.584 nan 8.210 nan 0.000 0.481 136 S N 4.821 120.741 115.700 0.367 0.000 2.489 136 S HA 0.085 4.712 4.470 0.261 0.000 0.277 136 S C 0.911 175.621 174.600 0.183 0.000 1.230 136 S CA -0.334 58.107 58.200 0.403 0.000 1.053 136 S CB 1.164 64.644 63.200 0.467 0.000 0.955 136 S HN 0.722 nan 8.310 nan 0.000 0.488 137 Q N 3.821 123.597 119.800 -0.040 0.000 2.297 137 Q HA 0.087 4.584 4.340 0.261 0.000 0.204 137 Q C 0.865 176.531 176.000 -0.557 0.000 0.962 137 Q CA 0.765 56.427 55.803 -0.236 0.000 0.879 137 Q CB -0.236 28.362 28.738 -0.233 0.000 0.947 137 Q HN 0.822 nan 8.270 nan 0.000 0.462 138 G N 0.457 108.642 108.800 -1.025 0.000 2.372 138 G HA2 0.224 4.340 3.960 0.261 0.000 0.283 138 G HA3 0.224 4.340 3.960 0.261 0.000 0.283 138 G C 0.161 174.957 174.900 -0.173 0.000 1.177 138 G CA -0.603 43.964 45.100 -0.888 0.000 0.842 138 G HN 0.404 nan 8.290 nan 0.000 0.503 139 I N 1.496 121.857 120.570 -0.348 0.000 2.676 139 I HA -0.041 4.285 4.170 0.261 0.000 0.259 139 I C 0.828 176.835 176.117 -0.184 0.000 1.194 139 I CA 0.197 61.144 61.300 -0.588 0.000 1.473 139 I CB 0.170 37.682 38.000 -0.813 0.000 1.096 139 I HN 0.341 nan 8.210 nan 0.000 0.443 140 N N 1.716 120.387 118.700 -0.049 0.000 2.448 140 N HA 0.065 4.961 4.740 0.261 0.000 0.250 140 N C 0.724 176.293 175.510 0.098 0.000 1.136 140 N CA 0.161 53.230 53.050 0.031 0.000 0.953 140 N CB 0.783 39.313 38.487 0.071 0.000 1.251 140 N HN 0.325 nan 8.380 nan 0.000 0.502 141 L N 1.598 122.867 121.223 0.076 0.000 2.376 141 L HA -0.044 4.453 4.340 0.261 0.000 0.219 141 L C 1.212 178.065 176.870 -0.028 0.000 1.133 141 L CA 0.500 55.386 54.840 0.076 0.000 0.816 141 L CB -0.033 42.074 42.059 0.079 0.000 0.933 141 L HN 0.385 nan 8.230 nan 0.000 0.449 142 D N 0.589 120.985 120.400 -0.007 0.000 2.144 142 D HA -0.110 4.687 4.640 0.261 0.000 0.200 142 D C 2.297 178.608 176.300 0.018 0.000 0.978 142 D CA 1.187 55.168 54.000 -0.032 0.000 0.833 142 D CB 0.173 40.969 40.800 -0.006 0.000 0.961 142 D HN 0.336 nan 8.370 nan 0.000 0.470 143 I N 1.194 121.824 120.570 0.100 0.000 2.252 143 I HA -0.209 4.117 4.170 0.261 0.000 0.245 143 I C 2.487 178.771 176.117 0.279 0.000 1.102 143 I CA 0.759 62.167 61.300 0.180 0.000 1.385 143 I CB -0.123 38.017 38.000 0.233 0.000 1.064 143 I HN -0.093 nan 8.210 nan 0.000 0.414 144 A N 0.857 123.877 122.820 0.334 0.000 1.930 144 A HA -0.204 4.273 4.320 0.261 0.000 0.217 144 A C 2.292 180.039 177.584 0.272 0.000 1.175 144 A CA 1.509 53.865 52.037 0.531 0.000 0.627 144 A CB -0.373 18.986 19.000 0.598 0.000 0.815 144 A HN 0.305 nan 8.150 nan 0.000 0.443 145 K N -0.254 120.023 120.400 -0.205 0.000 2.057 145 K HA -0.009 4.467 4.320 0.261 0.000 0.206 145 K C 2.291 178.865 176.600 -0.044 0.000 1.050 145 K CA 1.026 57.016 56.287 -0.495 0.000 0.935 145 K CB -0.315 31.782 32.500 -0.671 0.000 0.715 145 K HN 0.424 nan 8.250 nan 0.000 0.439 146 A N 1.570 124.400 122.820 0.017 0.000 1.940 146 A HA -0.134 4.342 4.320 0.261 0.000 0.219 146 A C 2.336 179.974 177.584 0.090 0.000 1.176 146 A CA 1.874 53.944 52.037 0.055 0.000 0.631 146 A CB -0.662 18.374 19.000 0.061 0.000 0.814 146 A HN 0.337 nan 8.150 nan 0.000 0.446 147 A N -1.491 121.419 122.820 0.150 0.000 2.121 147 A HA -0.047 4.430 4.320 0.261 0.000 0.218 147 A C 1.426 178.935 177.584 -0.126 0.000 1.154 147 A CA 1.510 53.591 52.037 0.072 0.000 0.679 147 A CB -0.574 18.558 19.000 0.220 0.000 0.795 147 A HN 0.666 nan 8.150 nan 0.000 0.458 148 H N -2.106 117.012 119.070 0.080 0.000 2.486 148 H HA 0.228 4.940 4.556 0.259 0.000 0.284 148 H C 1.362 176.752 175.328 0.103 0.000 1.103 148 H CA 0.171 56.277 56.048 0.097 0.000 1.089 148 H CB 0.589 30.474 29.762 0.205 0.000 1.603 148 H HN 0.306 nan 8.280 nan 0.000 0.557 149 K N 1.464 121.945 120.400 0.135 0.000 2.209 149 K HA -0.059 4.417 4.320 0.261 0.000 0.204 149 K C 0.927 177.575 176.600 0.080 0.000 1.048 149 K CA 1.306 57.651 56.287 0.096 0.000 0.940 149 K CB 0.198 32.730 32.500 0.053 0.000 0.729 149 K HN 0.170 nan 8.250 nan 0.000 0.451 150 K N 0.357 120.792 120.400 0.059 0.000 2.469 150 K HA 0.102 4.579 4.320 0.261 0.000 0.201 150 K C -0.609 176.023 176.600 0.053 0.000 1.028 150 K CA 0.120 56.430 56.287 0.039 0.000 1.170 150 K CB 0.591 33.094 32.500 0.005 0.000 0.874 150 K HN 0.023 nan 8.250 nan 0.000 0.507 151 V N -0.624 119.351 119.914 0.102 0.000 2.340 151 V HA 0.112 4.388 4.120 0.261 0.000 0.277 151 V C 0.762 176.935 176.094 0.133 0.000 1.017 151 V CA -0.984 61.397 62.300 0.136 0.000 0.820 151 V CB 1.012 32.971 31.823 0.226 0.000 1.028 151 V HN 0.141 nan 8.190 nan 0.000 0.436 152 D N 4.542 124.999 120.400 0.095 0.000 2.149 152 D HA -0.301 4.496 4.640 0.261 0.000 0.194 152 D C 1.244 177.571 176.300 0.043 0.000 1.001 152 D CA 2.179 56.219 54.000 0.068 0.000 0.849 152 D CB -0.250 40.581 40.800 0.052 0.000 0.939 152 D HN 0.714 nan 8.370 nan 0.000 0.449 153 N N 0.990 119.709 118.700 0.031 0.000 2.515 153 N HA -0.051 4.846 4.740 0.261 0.000 0.191 153 N C 0.112 175.557 175.510 -0.109 0.000 1.182 153 N CA -0.030 52.999 53.050 -0.035 0.000 0.879 153 N CB 0.002 38.460 38.487 -0.047 0.000 0.984 153 N HN 0.088 nan 8.380 nan 0.000 0.453 154 V N 2.907 122.771 119.914 -0.084 0.000 2.299 154 V HA 0.125 4.401 4.120 0.261 0.000 0.255 154 V C 1.533 177.531 176.094 -0.159 0.000 1.100 154 V CA -0.472 61.695 62.300 -0.222 0.000 0.938 154 V CB -0.066 31.642 31.823 -0.192 0.000 1.139 154 V HN 0.332 nan 8.190 nan 0.000 0.490 155 I N 0.306 120.761 120.570 -0.192 0.000 3.956 155 I HA 0.472 4.799 4.170 0.261 0.000 0.333 155 I C 0.423 176.489 176.117 -0.084 0.000 1.302 155 I CA 0.228 61.479 61.300 -0.082 0.000 1.122 155 I CB 0.322 38.280 38.000 -0.070 0.000 1.013 155 I HN 0.434 nan 8.210 nan 0.000 0.405 156 E N 0.855 120.884 120.200 -0.285 0.000 2.356 156 E HA 0.605 5.111 4.350 0.261 0.000 0.275 156 E C -1.719 174.604 176.600 -0.463 0.000 0.904 156 E CA -0.622 55.663 56.400 -0.191 0.000 0.757 156 E CB 2.617 32.227 29.700 -0.149 0.000 1.232 156 E HN 0.046 nan 8.360 nan 0.000 0.442 157 F N 1.043 120.988 119.950 -0.008 0.000 2.561 157 F HA 0.390 5.074 4.527 0.262 0.000 0.313 157 F C -0.243 175.597 175.800 0.066 0.000 1.126 157 F CA -0.644 57.372 58.000 0.026 0.000 0.918 157 F CB 2.329 41.352 39.000 0.039 0.000 1.199 157 F HN 0.359 nan 8.300 nan 0.000 0.444 158 E N 2.371 122.719 120.200 0.246 0.000 2.321 158 E HA 0.267 4.773 4.350 0.261 0.000 0.278 158 E C -1.991 174.766 176.600 0.260 0.000 0.902 158 E CA -0.871 55.657 56.400 0.212 0.000 0.758 158 E CB 1.929 31.697 29.700 0.114 0.000 1.213 158 E HN 0.575 nan 8.360 nan 0.000 0.426 159 Y N 5.104 125.500 120.300 0.160 0.000 2.319 159 Y HA 0.544 5.250 4.550 0.261 0.000 0.328 159 Y C -1.747 174.284 175.900 0.218 0.000 1.133 159 Y CA -0.472 57.716 58.100 0.147 0.000 1.265 159 Y CB 0.691 39.201 38.460 0.082 0.000 1.218 159 Y HN 0.483 nan 8.280 nan 0.000 0.508 160 F N 8.719 128.198 119.950 -0.784 0.000 2.623 160 F HA 0.430 5.113 4.527 0.260 0.000 0.323 160 F C -2.776 172.716 175.800 -0.512 0.000 1.158 160 F CA -2.651 54.905 58.000 -0.740 0.000 1.030 160 F CB 2.057 40.891 39.000 -0.277 0.000 1.280 160 F HN 0.413 nan 8.300 nan 0.000 0.474 161 P HA 0.162 nan 4.420 nan 0.000 0.241 161 P C 1.205 178.340 177.300 -0.274 0.000 1.760 161 P CA 0.383 63.211 63.100 -0.454 0.000 1.081 161 P CB -0.162 31.434 31.700 -0.174 0.000 1.975 162 I N 1.738 122.297 120.570 -0.018 0.000 2.151 162 I HA -0.285 4.041 4.170 0.261 0.000 0.243 162 I C 2.452 178.809 176.117 0.400 0.000 1.080 162 I CA 1.690 63.229 61.300 0.398 0.000 1.339 162 I CB -0.622 37.627 38.000 0.415 0.000 1.039 162 I HN 0.239 nan 8.210 nan 0.000 0.409 163 E N 1.704 121.994 120.200 0.149 0.000 2.396 163 E HA -0.273 4.233 4.350 0.261 0.000 0.200 163 E C 1.598 177.983 176.600 -0.359 0.000 1.023 163 E CA 1.242 57.572 56.400 -0.116 0.000 0.857 163 E CB -0.560 29.159 29.700 0.031 0.000 0.775 163 E HN 0.625 nan 8.360 nan 0.000 0.525 164 Q N -0.039 119.570 119.800 -0.317 0.000 2.488 164 Q HA -0.100 4.397 4.340 0.261 0.000 0.211 164 Q C 1.524 176.907 176.000 -1.027 0.000 0.967 164 Q CA 0.936 56.144 55.803 -0.992 0.000 0.926 164 Q CB -0.469 27.606 28.738 -1.104 0.000 0.992 164 Q HN 0.610 nan 8.270 nan 0.000 0.506 165 Y N 0.040 120.089 120.300 -0.417 0.000 2.298 165 Y HA -0.231 4.476 4.550 0.262 0.000 0.287 165 Y C 1.984 177.661 175.900 -0.371 0.000 1.164 165 Y CA 1.200 59.114 58.100 -0.310 0.000 1.229 165 Y CB -0.548 37.961 38.460 0.082 0.000 0.977 165 Y HN -0.138 nan 8.280 nan 0.000 0.538 166 K N 2.095 122.139 120.400 -0.594 0.000 2.063 166 K HA -0.169 4.307 4.320 0.261 0.000 0.208 166 K C 1.885 178.242 176.600 -0.406 0.000 1.048 166 K CA 2.207 58.256 56.287 -0.396 0.000 0.928 166 K CB -0.720 31.533 32.500 -0.412 0.000 0.713 166 K HN 0.753 nan 8.250 nan 0.000 0.442 167 I N -2.856 117.175 120.570 -0.899 0.000 3.419 167 I HA 0.044 4.371 4.170 0.261 0.000 0.286 167 I C 0.926 176.318 176.117 -1.208 0.000 1.268 167 I CA 0.609 61.088 61.300 -1.369 0.000 1.414 167 I CB -0.234 36.815 38.000 -1.585 0.000 1.074 167 I HN 0.069 nan 8.210 nan 0.000 0.457 168 H N 0.957 119.600 119.070 -0.711 0.000 2.575 168 H HA 0.343 5.055 4.556 0.260 0.000 0.267 168 H C 0.814 176.012 175.328 -0.217 0.000 0.966 168 H CA -0.126 55.614 56.048 -0.513 0.000 1.165 168 H CB 0.050 29.396 29.762 -0.693 0.000 1.433 168 H HN 0.274 nan 8.280 nan 0.000 0.544 169 M N 0.871 120.457 119.600 -0.023 0.000 2.250 169 M HA -0.055 4.582 4.480 0.261 0.000 0.337 169 M C 1.372 177.730 176.300 0.098 0.000 1.161 169 M CA 0.318 55.676 55.300 0.097 0.000 1.088 169 M CB -0.034 32.681 32.600 0.191 0.000 1.639 169 M HN 0.214 nan 8.290 nan 0.000 0.447 170 N N 1.271 120.018 118.700 0.077 0.000 2.289 170 N HA -0.181 4.716 4.740 0.261 0.000 0.184 170 N C 0.573 176.128 175.510 0.075 0.000 1.016 170 N CA 1.154 54.242 53.050 0.063 0.000 0.872 170 N CB 0.063 38.574 38.487 0.039 0.000 0.973 170 N HN 0.662 nan 8.380 nan 0.000 0.433 171 D N -0.009 120.440 120.400 0.083 0.000 2.328 171 D HA -0.091 4.706 4.640 0.261 0.000 0.221 171 D C 0.252 176.586 176.300 0.057 0.000 1.072 171 D CA -0.397 53.635 54.000 0.053 0.000 0.850 171 D CB -0.639 40.177 40.800 0.027 0.000 0.922 171 D HN 0.121 nan 8.370 nan 0.000 0.516 172 F N 2.604 122.534 119.950 -0.034 0.000 2.553 172 F HA 0.202 4.885 4.527 0.260 0.000 0.356 172 F C 0.230 175.987 175.800 -0.071 0.000 1.142 172 F CA 0.227 58.191 58.000 -0.060 0.000 1.322 172 F CB 0.552 39.491 39.000 -0.102 0.000 1.126 172 F HN 0.095 nan 8.300 nan 0.000 0.599 173 Q N 5.052 124.035 119.800 -1.362 0.000 2.479 173 Q HA 0.445 4.942 4.340 0.261 0.000 0.276 173 Q C -2.045 173.253 176.000 -1.170 0.000 0.989 173 Q CA -1.119 54.101 55.803 -0.972 0.000 0.864 173 Q CB 1.392 29.880 28.738 -0.416 0.000 1.444 173 Q HN 0.744 nan 8.270 nan 0.000 0.388 174 L N 1.631 122.449 121.223 -0.675 0.000 2.417 174 L HA 0.339 4.836 4.340 0.261 0.000 0.268 174 L C 0.209 176.866 176.870 -0.354 0.000 1.158 174 L CA -0.437 54.111 54.840 -0.488 0.000 0.819 174 L CB 1.275 43.060 42.059 -0.456 0.000 1.112 174 L HN 0.712 nan 8.230 nan 0.000 0.458 175 S N 0.969 116.515 115.700 -0.256 0.000 2.585 175 S HA 0.224 4.850 4.470 0.261 0.000 0.273 175 S C -0.038 174.504 174.600 -0.097 0.000 1.339 175 S CA -0.585 57.528 58.200 -0.146 0.000 1.028 175 S CB 1.071 64.229 63.200 -0.070 0.000 0.906 175 S HN 0.324 nan 8.310 nan 0.000 0.528 176 K N 1.619 121.977 120.400 -0.069 0.000 2.132 176 K HA 0.494 4.971 4.320 0.261 0.000 0.241 176 K C -2.735 173.859 176.600 -0.010 0.000 1.000 176 K CA -2.192 54.072 56.287 -0.037 0.000 0.911 176 K CB -0.126 32.344 32.500 -0.048 0.000 1.093 176 K HN 0.207 nan 8.250 nan 0.000 0.460 177 P HA 0.001 nan 4.420 nan 0.000 0.262 177 P C -0.983 176.308 177.300 -0.014 0.000 1.182 177 P CA 0.441 63.542 63.100 0.001 0.000 0.761 177 P CB 0.434 32.134 31.700 -0.001 0.000 0.795 178 T N 2.973 117.517 114.554 -0.016 0.000 2.876 178 T HA 0.272 4.779 4.350 0.261 0.000 0.289 178 T C -0.279 174.405 174.700 -0.028 0.000 1.014 178 T CA -0.933 61.151 62.100 -0.027 0.000 0.986 178 T CB 1.306 70.155 68.868 -0.033 0.000 1.021 178 T HN 0.229 nan 8.240 nan 0.000 0.458 179 K N 2.715 123.097 120.400 -0.030 0.000 2.447 179 K HA 0.060 4.536 4.320 0.261 0.000 0.281 179 K C -0.175 176.405 176.600 -0.032 0.000 1.031 179 K CA -0.155 56.114 56.287 -0.029 0.000 1.019 179 K CB 0.325 32.808 32.500 -0.029 0.000 0.918 179 K HN 0.242 nan 8.250 nan 0.000 0.476 180 K N 2.946 123.328 120.400 -0.030 0.000 2.234 180 K HA 0.075 4.551 4.320 0.261 0.000 0.282 180 K C 0.678 177.259 176.600 -0.032 0.000 1.039 180 K CA -0.114 56.154 56.287 -0.032 0.000 0.928 180 K CB 1.538 34.020 32.500 -0.031 0.000 1.039 180 K HN 0.811 nan 8.250 nan 0.000 0.470 181 T N -0.873 113.660 114.554 -0.035 0.000 3.087 181 T HA 0.345 4.851 4.350 0.261 0.000 0.283 181 T C 0.433 175.113 174.700 -0.033 0.000 0.956 181 T CA -0.265 61.816 62.100 -0.033 0.000 0.894 181 T CB 0.046 68.892 68.868 -0.036 0.000 1.160 181 T HN 0.326 nan 8.240 nan 0.000 0.532 182 L N 0.402 121.604 121.223 -0.034 0.000 2.415 182 L HA 0.573 5.069 4.340 0.261 0.000 0.256 182 L C -0.065 176.786 176.870 -0.033 0.000 1.010 182 L CA -1.084 53.736 54.840 -0.034 0.000 0.826 182 L CB 2.237 44.275 42.059 -0.034 0.000 1.405 182 L HN -0.195 nan 8.230 nan 0.000 0.410 183 D N 0.047 120.427 120.400 -0.034 0.000 2.197 183 D HA 0.121 4.918 4.640 0.261 0.000 0.212 183 D C 0.075 176.353 176.300 -0.037 0.000 0.963 183 D CA 1.344 55.325 54.000 -0.033 0.000 0.864 183 D CB 0.783 41.565 40.800 -0.030 0.000 1.009 183 D HN 0.101 nan 8.370 nan 0.000 0.479 184 V N 0.954 120.844 119.914 -0.039 0.000 2.925 184 V HA 0.494 4.770 4.120 0.261 0.000 0.311 184 V C -0.484 175.592 176.094 -0.031 0.000 1.104 184 V CA -0.874 61.401 62.300 -0.041 0.000 0.954 184 V CB 3.178 34.972 31.823 -0.048 0.000 1.022 184 V HN -0.038 nan 8.190 nan 0.000 0.427 185 I N 2.627 123.191 120.570 -0.009 0.000 2.894 185 I HA 0.702 5.029 4.170 0.261 0.000 0.302 185 I C -2.253 173.897 176.117 0.054 0.000 1.188 185 I CA -0.824 60.502 61.300 0.044 0.000 1.014 185 I CB 2.667 40.723 38.000 0.094 0.000 1.242 185 I HN 0.802 nan 8.210 nan 0.000 0.430 186 Y N 4.660 124.860 120.300 -0.166 0.000 2.399 186 Y HA 0.667 5.373 4.550 0.260 0.000 0.327 186 Y C -0.875 174.591 175.900 -0.723 0.000 1.111 186 Y CA -0.585 57.261 58.100 -0.425 0.000 1.047 186 Y CB 1.968 40.049 38.460 -0.632 0.000 1.259 186 Y HN 0.535 nan 8.280 nan 0.000 0.434 187 G N 2.418 110.351 108.800 -1.446 0.000 2.478 187 G HA2 0.671 4.787 3.960 0.261 0.000 0.317 187 G HA3 0.671 4.787 3.960 0.261 0.000 0.317 187 G C -0.633 173.565 174.900 -1.170 0.000 1.259 187 G CA -0.354 43.528 45.100 -2.030 0.000 0.933 187 G HN 1.266 nan 8.290 nan 0.000 0.478 188 G N 0.083 108.602 108.800 -0.468 0.000 2.320 188 G HA2 0.637 4.754 3.960 0.261 0.000 0.296 188 G HA3 0.637 4.754 3.960 0.261 0.000 0.296 188 G C -0.351 174.740 174.900 0.318 0.000 1.306 188 G CA 0.268 45.318 45.100 -0.083 0.000 0.836 188 G HN 1.457 nan 8.290 nan 0.000 0.517 189 S N -1.217 114.656 115.700 0.288 0.000 2.758 189 S HA 0.636 5.262 4.470 0.261 0.000 0.292 189 S C 0.791 175.635 174.600 0.406 0.000 1.131 189 S CA -0.304 58.081 58.200 0.309 0.000 0.997 189 S CB 1.517 64.836 63.200 0.198 0.000 1.111 189 S HN 1.105 nan 8.310 nan 0.000 0.552 190 F N 1.566 121.600 119.950 0.140 0.000 2.502 190 F HA 0.283 4.965 4.527 0.259 0.000 0.298 190 F C 1.408 177.229 175.800 0.034 0.000 1.111 190 F CA 0.358 58.389 58.000 0.051 0.000 1.445 190 F CB -0.619 38.314 39.000 -0.113 0.000 1.081 190 F HN 0.737 nan 8.300 nan 0.000 0.558 191 R N 0.387 120.906 120.500 0.033 0.000 3.516 191 R HA -0.239 4.257 4.340 0.261 0.000 0.271 191 R C 0.589 176.784 176.300 -0.174 0.000 1.098 191 R CA 0.604 56.667 56.100 -0.061 0.000 0.732 191 R CB -2.611 27.640 30.300 -0.082 0.000 1.152 191 R HN 0.306 nan 8.270 nan 0.000 0.455 192 S N -2.075 113.577 115.700 -0.080 0.000 3.533 192 S HA -0.237 4.389 4.470 0.261 0.000 0.347 192 S C 1.226 175.659 174.600 -0.278 0.000 1.101 192 S CA 1.785 59.967 58.200 -0.030 0.000 1.009 192 S CB -1.267 61.946 63.200 0.022 0.000 0.916 192 S HN 1.293 nan 8.310 nan 0.000 0.496 193 G N -0.079 108.113 108.800 -1.014 0.000 2.162 193 G HA2 -0.353 3.764 3.960 0.261 0.000 0.260 193 G HA3 -0.353 3.764 3.960 0.261 0.000 0.260 193 G C 0.558 175.172 174.900 -0.478 0.000 0.976 193 G CA 0.555 45.075 45.100 -0.965 0.000 0.655 193 G HN 0.552 nan 8.290 nan 0.000 0.533 194 Q N -0.688 118.884 119.800 -0.379 0.000 2.439 194 Q HA 0.024 4.520 4.340 0.261 0.000 0.211 194 Q C 2.167 178.023 176.000 -0.238 0.000 0.978 194 Q CA 1.345 57.002 55.803 -0.245 0.000 0.897 194 Q CB 0.104 28.713 28.738 -0.215 0.000 0.956 194 Q HN 0.744 nan 8.270 nan 0.000 0.483 195 R N -0.034 120.297 120.500 -0.282 0.000 2.616 195 R HA 0.089 4.585 4.340 0.261 0.000 0.427 195 R C 1.172 177.352 176.300 -0.201 0.000 1.030 195 R CA -0.023 55.955 56.100 -0.203 0.000 1.133 195 R CB 0.534 30.755 30.300 -0.131 0.000 1.444 195 R HN 0.096 nan 8.270 nan 0.000 0.578 196 E N 0.336 120.371 120.200 -0.275 0.000 2.058 196 E HA -0.212 4.294 4.350 0.261 0.000 0.194 196 E C 1.507 177.946 176.600 -0.267 0.000 0.997 196 E CA 2.140 58.439 56.400 -0.168 0.000 0.801 196 E CB 0.146 29.802 29.700 -0.073 0.000 0.746 196 E HN 0.392 nan 8.360 nan 0.000 0.450 197 S N 0.327 115.611 115.700 -0.694 0.000 2.368 197 S HA -0.157 4.469 4.470 0.261 0.000 0.225 197 S C 1.861 176.241 174.600 -0.365 0.000 1.030 197 S CA 0.905 58.560 58.200 -0.909 0.000 0.999 197 S CB -0.195 62.323 63.200 -1.135 0.000 0.844 197 S HN 0.097 nan 8.310 nan 0.000 0.459 198 K N 1.210 121.481 120.400 -0.216 0.000 2.057 198 K HA 0.158 4.634 4.320 0.261 0.000 0.206 198 K C 2.246 178.859 176.600 0.022 0.000 1.050 198 K CA 1.309 57.572 56.287 -0.041 0.000 0.935 198 K CB -0.639 31.881 32.500 0.032 0.000 0.715 198 K HN 0.506 nan 8.250 nan 0.000 0.439 199 M N 0.381 119.984 119.600 0.005 0.000 2.117 199 M HA -0.152 4.484 4.480 0.261 0.000 0.262 199 M C 2.251 178.628 176.300 0.129 0.000 1.065 199 M CA 1.271 56.629 55.300 0.096 0.000 1.114 199 M CB -0.325 32.516 32.600 0.403 0.000 1.361 199 M HN -0.169 nan 8.290 nan 0.000 0.408 200 V N 0.145 120.018 119.914 -0.067 0.000 2.358 200 V HA -0.234 4.043 4.120 0.261 0.000 0.246 200 V C 2.239 178.299 176.094 -0.056 0.000 1.047 200 V CA 2.121 64.246 62.300 -0.292 0.000 1.035 200 V CB -0.706 30.936 31.823 -0.300 0.000 0.658 200 V HN 0.455 nan 8.190 nan 0.000 0.452 201 E N 0.479 120.590 120.200 -0.149 0.000 2.058 201 E HA -0.217 4.290 4.350 0.261 0.000 0.194 201 E C 1.714 178.111 176.600 -0.338 0.000 0.997 201 E CA 2.045 58.257 56.400 -0.314 0.000 0.801 201 E CB -0.264 29.076 29.700 -0.600 0.000 0.746 201 E HN 0.580 nan 8.360 nan 0.000 0.450 202 F N -0.918 119.022 119.950 -0.016 0.000 2.746 202 F HA 0.275 4.958 4.527 0.260 0.000 0.297 202 F C 1.488 177.261 175.800 -0.045 0.000 1.113 202 F CA 0.276 58.251 58.000 -0.042 0.000 1.367 202 F CB 0.397 39.338 39.000 -0.099 0.000 1.111 202 F HN 0.002 nan 8.300 nan 0.000 0.590 203 L N -2.193 119.129 121.223 0.165 0.000 2.781 203 L HA 0.251 4.747 4.340 0.261 0.000 0.245 203 L C -0.549 176.292 176.870 -0.049 0.000 1.118 203 L CA 0.023 54.883 54.840 0.032 0.000 0.918 203 L CB 0.249 42.270 42.059 -0.062 0.000 1.246 203 L HN -0.187 nan 8.230 nan 0.000 0.526 204 F N 0.149 120.027 119.950 -0.120 0.000 2.458 204 F HA 0.325 5.008 4.527 0.260 0.000 0.330 204 F C 0.725 176.517 175.800 -0.013 0.000 1.082 204 F CA -1.393 56.541 58.000 -0.109 0.000 0.995 204 F CB 0.805 39.719 39.000 -0.143 0.000 1.170 204 F HN -0.018 nan 8.300 nan 0.000 0.478 205 D N 0.306 120.818 120.400 0.187 0.000 2.751 205 D HA -0.192 4.605 4.640 0.261 0.000 0.233 205 D C 1.316 177.665 176.300 0.082 0.000 1.149 205 D CA 1.335 55.423 54.000 0.146 0.000 0.682 205 D CB -1.003 39.912 40.800 0.191 0.000 1.068 205 D HN 0.763 nan 8.370 nan 0.000 0.429 206 T N -4.375 110.206 114.554 0.045 0.000 3.057 206 T HA 0.334 4.840 4.350 0.261 0.000 0.254 206 T C 1.760 176.470 174.700 0.017 0.000 1.094 206 T CA 1.176 63.293 62.100 0.029 0.000 1.088 206 T CB 0.795 69.674 68.868 0.018 0.000 0.934 206 T HN 0.591 nan 8.240 nan 0.000 0.497 207 G N 1.253 110.060 108.800 0.012 0.000 2.184 207 G HA2 -0.213 3.903 3.960 0.261 0.000 0.264 207 G HA3 -0.213 3.903 3.960 0.261 0.000 0.264 207 G C -0.050 174.848 174.900 -0.005 0.000 0.975 207 G CA 0.498 45.603 45.100 0.007 0.000 0.642 207 G HN 0.641 nan 8.290 nan 0.000 0.536 208 L N -0.418 120.797 121.223 -0.014 0.000 2.365 208 L HA 0.526 5.022 4.340 0.261 0.000 0.267 208 L C 0.540 177.388 176.870 -0.038 0.000 1.033 208 L CA -1.222 53.604 54.840 -0.022 0.000 0.802 208 L CB 0.985 43.031 42.059 -0.021 0.000 1.267 208 L HN 0.072 nan 8.230 nan 0.000 0.457 209 N N 1.841 120.518 118.700 -0.037 0.000 2.482 209 N HA 0.353 5.249 4.740 0.261 0.000 0.242 209 N C -1.129 174.345 175.510 -0.059 0.000 1.100 209 N CA 0.037 53.059 53.050 -0.046 0.000 0.946 209 N CB -0.063 38.404 38.487 -0.034 0.000 1.227 209 N HN 0.378 nan 8.380 nan 0.000 0.508 210 I N 1.204 121.721 120.570 -0.088 0.000 2.474 210 I HA 0.341 4.667 4.170 0.261 0.000 0.294 210 I C 0.161 176.199 176.117 -0.130 0.000 1.005 210 I CA -0.876 60.359 61.300 -0.108 0.000 1.113 210 I CB 1.972 39.885 38.000 -0.145 0.000 1.289 210 I HN 0.391 nan 8.210 nan 0.000 0.436 211 E N 4.991 125.140 120.200 -0.084 0.000 2.222 211 E HA 0.389 4.895 4.350 0.261 0.000 0.267 211 E C -1.866 174.739 176.600 0.008 0.000 0.884 211 E CA -0.620 55.748 56.400 -0.052 0.000 0.764 211 E CB 2.126 31.837 29.700 0.018 0.000 1.169 211 E HN 0.391 nan 8.360 nan 0.000 0.413 212 F N 6.643 126.435 119.950 -0.264 0.000 2.366 212 F HA 0.368 5.051 4.527 0.260 0.000 0.366 212 F C -1.425 174.372 175.800 -0.006 0.000 1.096 212 F CA -1.478 56.380 58.000 -0.236 0.000 1.060 212 F CB 0.176 38.713 39.000 -0.771 0.000 1.282 212 F HN 0.389 nan 8.300 nan 0.000 0.450 213 F N 3.120 123.271 119.950 0.336 0.000 2.450 213 F HA 0.980 5.663 4.527 0.260 0.000 0.328 213 F C 0.291 176.302 175.800 0.352 0.000 1.068 213 F CA -0.495 57.664 58.000 0.266 0.000 1.007 213 F CB 0.890 39.957 39.000 0.111 0.000 1.251 213 F HN 0.834 nan 8.300 nan 0.000 0.492 214 G N 2.175 111.197 108.800 0.370 0.000 2.352 214 G HA2 -0.219 3.897 3.960 0.261 0.000 0.324 214 G HA3 -0.219 3.897 3.960 0.261 0.000 0.324 214 G C -0.273 174.764 174.900 0.229 0.000 1.249 214 G CA -0.218 45.024 45.100 0.236 0.000 1.053 214 G HN 0.862 nan 8.290 nan 0.000 0.492 215 N N 0.419 119.233 118.700 0.190 0.000 2.166 215 N HA 0.226 5.122 4.740 0.261 0.000 0.186 215 N C 1.715 177.296 175.510 0.117 0.000 1.019 215 N CA 1.740 54.877 53.050 0.144 0.000 0.856 215 N CB -0.330 38.237 38.487 0.134 0.000 0.993 215 N HN 1.250 nan 8.380 nan 0.000 0.426 216 A N 0.558 123.474 122.820 0.160 0.000 2.561 216 A HA 0.164 4.641 4.320 0.261 0.000 0.234 216 A C 0.187 177.704 177.584 -0.112 0.000 1.055 216 A CA 0.559 52.624 52.037 0.046 0.000 0.756 216 A CB 0.152 19.101 19.000 -0.084 0.000 0.986 216 A HN 0.323 nan 8.150 nan 0.000 0.505 217 R N 0.517 120.810 120.500 -0.346 0.000 2.744 217 R HA 0.267 4.763 4.340 0.261 0.000 0.279 217 R C 0.812 176.567 176.300 -0.908 0.000 0.977 217 R CA -0.603 55.115 56.100 -0.636 0.000 0.906 217 R CB 1.570 31.668 30.300 -0.337 0.000 1.197 217 R HN 0.972 nan 8.270 nan 0.000 0.463 218 E N 2.528 121.930 120.200 -1.330 0.000 2.097 218 E HA -0.272 4.234 4.350 0.261 0.000 0.196 218 E C 0.960 177.487 176.600 -0.122 0.000 1.000 218 E CA 1.950 57.861 56.400 -0.814 0.000 0.804 218 E CB 0.223 29.638 29.700 -0.474 0.000 0.740 218 E HN 0.494 nan 8.360 nan 0.000 0.454 219 K N -0.050 120.262 120.400 -0.147 0.000 2.515 219 K HA -0.144 4.333 4.320 0.261 0.000 0.196 219 K C 1.689 178.221 176.600 -0.113 0.000 1.038 219 K CA 1.151 57.414 56.287 -0.039 0.000 0.967 219 K CB 0.017 32.478 32.500 -0.065 0.000 0.780 219 K HN 0.210 nan 8.250 nan 0.000 0.483 220 Q N 0.118 119.733 119.800 -0.309 0.000 2.389 220 Q HA 0.055 4.552 4.340 0.261 0.000 0.204 220 Q C -0.392 175.187 176.000 -0.702 0.000 0.944 220 Q CA 0.341 55.704 55.803 -0.734 0.000 0.908 220 Q CB 0.132 27.972 28.738 -1.497 0.000 1.002 220 Q HN 0.291 nan 8.270 nan 0.000 0.493 221 F N 2.013 121.844 119.950 -0.198 0.000 2.515 221 F HA 0.143 4.827 4.527 0.262 0.000 0.353 221 F C 0.907 176.916 175.800 0.349 0.000 1.213 221 F CA -0.060 58.042 58.000 0.171 0.000 1.194 221 F CB 0.233 39.333 39.000 0.166 0.000 1.488 221 F HN -0.034 nan 8.300 nan 0.000 0.619 222 K N -0.372 120.200 120.400 0.288 0.000 2.533 222 K HA 0.133 4.610 4.320 0.261 0.000 0.202 222 K C 0.026 176.703 176.600 0.127 0.000 1.096 222 K CA -0.491 55.910 56.287 0.189 0.000 1.056 222 K CB 0.247 32.799 32.500 0.087 0.000 0.890 222 K HN 0.174 nan 8.250 nan 0.000 0.552 223 N N 3.778 122.588 118.700 0.183 0.000 2.438 223 N HA 0.041 4.937 4.740 0.261 0.000 0.267 223 N C -1.403 174.101 175.510 -0.009 0.000 1.222 223 N CA -1.430 51.675 53.050 0.091 0.000 0.930 223 N CB 1.205 39.798 38.487 0.176 0.000 1.083 223 N HN 0.083 nan 8.380 nan 0.000 0.476 224 P HA -0.124 nan 4.420 nan 0.000 0.223 224 P C 0.389 177.573 177.300 -0.193 0.000 1.144 224 P CA 1.183 64.216 63.100 -0.111 0.000 0.783 224 P CB 0.406 32.050 31.700 -0.094 0.000 0.771 225 K N -1.182 118.990 120.400 -0.381 0.000 2.296 225 K HA -0.043 4.433 4.320 0.261 0.000 0.200 225 K C 0.112 176.310 176.600 -0.669 0.000 1.048 225 K CA 0.883 56.791 56.287 -0.632 0.000 0.966 225 K CB -0.111 31.773 32.500 -1.026 0.000 0.754 225 K HN 0.275 nan 8.250 nan 0.000 0.466 226 Y N 1.068 121.394 120.300 0.044 0.000 2.562 226 Y HA 0.257 4.964 4.550 0.260 0.000 0.363 226 Y C -2.430 173.541 175.900 0.118 0.000 0.991 226 Y CA -3.737 54.401 58.100 0.064 0.000 1.121 226 Y CB -0.190 38.311 38.460 0.069 0.000 1.159 226 Y HN -0.033 nan 8.280 nan 0.000 0.651 227 P HA 0.109 nan 4.420 nan 0.000 0.272 227 P C -0.253 177.141 177.300 0.156 0.000 1.230 227 P CA 0.228 63.342 63.100 0.024 0.000 0.788 227 P CB 1.490 33.158 31.700 -0.054 0.000 0.949 228 W N -0.840 120.488 121.300 0.046 0.000 3.066 228 W HA 0.368 5.185 4.660 0.260 0.000 0.330 228 W C -0.989 175.602 176.519 0.119 0.000 1.253 228 W CA -0.754 56.648 57.345 0.095 0.000 1.187 228 W CB 0.621 30.166 29.460 0.142 0.000 1.434 228 W HN 0.169 nan 8.180 nan 0.000 0.572 229 T N 0.261 115.075 114.554 0.433 0.000 3.138 229 T HA 0.096 4.603 4.350 0.261 0.000 0.245 229 T C 0.132 175.113 174.700 0.467 0.000 0.982 229 T CA 0.421 62.678 62.100 0.262 0.000 1.134 229 T CB 0.258 69.214 68.868 0.146 0.000 1.032 229 T HN 0.064 nan 8.240 nan 0.000 0.442 230 K N 2.290 122.960 120.400 0.450 0.000 2.339 230 K HA 0.757 5.234 4.320 0.261 0.000 0.264 230 K C -0.655 176.059 176.600 0.190 0.000 0.986 230 K CA -0.260 56.207 56.287 0.301 0.000 0.866 230 K CB 1.782 34.369 32.500 0.145 0.000 1.103 230 K HN 0.303 nan 8.250 nan 0.000 0.441 231 A N 4.981 127.806 122.820 0.007 0.000 2.264 231 A HA 0.651 5.127 4.320 0.261 0.000 0.304 231 A C -2.063 175.177 177.584 -0.575 0.000 1.100 231 A CA -1.234 50.402 52.037 -0.667 0.000 0.839 231 A CB 0.045 18.621 19.000 -0.707 0.000 1.121 231 A HN 0.437 nan 8.150 nan 0.000 0.496 232 P HA 0.312 nan 4.420 nan 0.000 0.279 232 P C -0.693 176.329 177.300 -0.464 0.000 1.282 232 P CA -0.317 62.428 63.100 -0.593 0.000 0.788 232 P CB 0.531 31.815 31.700 -0.693 0.000 1.139 233 V N 0.947 120.680 119.914 -0.302 0.000 2.455 233 V HA 0.123 4.400 4.120 0.261 0.000 0.273 233 V C 0.219 176.195 176.094 -0.197 0.000 1.045 233 V CA 0.103 62.317 62.300 -0.144 0.000 0.976 233 V CB -0.845 30.940 31.823 -0.064 0.000 0.993 233 V HN 0.293 nan 8.190 nan 0.000 0.475 234 F N 3.599 123.519 119.950 -0.049 0.000 2.410 234 F HA 0.552 5.236 4.527 0.260 0.000 0.349 234 F C 0.852 176.677 175.800 0.042 0.000 1.117 234 F CA -0.297 57.697 58.000 -0.009 0.000 1.104 234 F CB 1.688 40.628 39.000 -0.100 0.000 1.122 234 F HN 0.579 nan 8.300 nan 0.000 0.483 235 T N -0.121 114.582 114.554 0.249 0.000 2.930 235 T HA 0.768 5.275 4.350 0.261 0.000 0.290 235 T C 0.341 175.180 174.700 0.231 0.000 1.052 235 T CA -0.904 61.314 62.100 0.197 0.000 1.017 235 T CB 1.509 70.467 68.868 0.151 0.000 1.137 235 T HN 0.720 nan 8.240 nan 0.000 0.511 236 G N 0.687 109.589 108.800 0.171 0.000 2.712 236 G HA2 0.399 4.515 3.960 0.261 0.000 0.258 236 G HA3 0.399 4.515 3.960 0.261 0.000 0.258 236 G C -0.103 174.930 174.900 0.222 0.000 1.241 236 G CA -0.897 44.303 45.100 0.166 0.000 0.923 236 G HN 1.089 nan 8.290 nan 0.000 0.548 237 K N -1.203 119.314 120.400 0.195 0.000 2.126 237 K HA 0.554 5.031 4.320 0.261 0.000 0.257 237 K C 0.095 176.815 176.600 0.199 0.000 1.007 237 K CA -0.458 55.967 56.287 0.229 0.000 0.928 237 K CB 1.284 33.889 32.500 0.175 0.000 1.013 237 K HN 0.576 nan 8.250 nan 0.000 0.473 238 I N -2.883 117.826 120.570 0.231 0.000 3.042 238 I HA 0.497 4.823 4.170 0.261 0.000 0.310 238 I C -2.750 173.467 176.117 0.167 0.000 1.117 238 I CA -3.257 58.136 61.300 0.155 0.000 1.003 238 I CB 1.793 39.846 38.000 0.088 0.000 1.228 238 I HN 0.418 nan 8.210 nan 0.000 0.443 239 P HA 0.176 nan 4.420 nan 0.000 0.269 239 P C 0.561 177.974 177.300 0.188 0.000 1.209 239 P CA -0.295 62.905 63.100 0.167 0.000 0.776 239 P CB 0.630 32.414 31.700 0.140 0.000 0.876 240 M N 2.911 122.662 119.600 0.252 0.000 2.202 240 M HA -0.215 4.422 4.480 0.261 0.000 0.262 240 M C 1.014 177.458 176.300 0.240 0.000 1.063 240 M CA 1.935 57.398 55.300 0.271 0.000 1.097 240 M CB -0.310 32.522 32.600 0.386 0.000 1.382 240 M HN 0.320 nan 8.290 nan 0.000 0.413 241 N N -0.591 118.232 118.700 0.206 0.000 2.434 241 N HA -0.069 4.827 4.740 0.261 0.000 0.196 241 N C 0.528 176.053 175.510 0.025 0.000 1.183 241 N CA 0.571 53.678 53.050 0.094 0.000 0.849 241 N CB -0.132 38.253 38.487 -0.171 0.000 0.992 241 N HN 0.383 nan 8.380 nan 0.000 0.460 242 M N -0.530 119.097 119.600 0.044 0.000 2.340 242 M HA 0.231 4.867 4.480 0.261 0.000 0.345 242 M C 0.973 177.266 176.300 -0.012 0.000 1.008 242 M CA -0.013 55.285 55.300 -0.002 0.000 0.987 242 M CB 0.540 33.135 32.600 -0.010 0.000 1.598 242 M HN -0.041 nan 8.290 nan 0.000 0.569 243 V N 0.027 119.970 119.914 0.048 0.000 2.295 243 V HA -0.199 4.078 4.120 0.261 0.000 0.246 243 V C 2.277 178.385 176.094 0.024 0.000 1.049 243 V CA 2.059 64.407 62.300 0.081 0.000 1.024 243 V CB -0.566 31.353 31.823 0.161 0.000 0.648 243 V HN 0.425 nan 8.190 nan 0.000 0.447 244 S N -0.545 115.160 115.700 0.008 0.000 2.399 244 S HA -0.201 4.426 4.470 0.261 0.000 0.231 244 S C 1.945 176.516 174.600 -0.048 0.000 1.022 244 S CA 1.406 59.599 58.200 -0.012 0.000 0.983 244 S CB -0.233 62.953 63.200 -0.023 0.000 0.803 244 S HN 0.626 nan 8.310 nan 0.000 0.480 245 E N 1.328 121.486 120.200 -0.069 0.000 2.077 245 E HA -0.117 4.390 4.350 0.261 0.000 0.193 245 E C 2.004 178.530 176.600 -0.123 0.000 0.989 245 E CA 1.023 57.370 56.400 -0.088 0.000 0.800 245 E CB -0.146 29.502 29.700 -0.087 0.000 0.746 245 E HN 0.251 nan 8.360 nan 0.000 0.452 246 K N 0.845 121.133 120.400 -0.187 0.000 2.025 246 K HA -0.090 4.386 4.320 0.261 0.000 0.207 246 K C 1.579 178.032 176.600 -0.245 0.000 1.049 246 K CA 1.433 57.520 56.287 -0.333 0.000 0.933 246 K CB -0.304 31.771 32.500 -0.709 0.000 0.714 246 K HN 0.003 nan 8.250 nan 0.000 0.438 247 N N 0.370 118.996 118.700 -0.124 0.000 2.149 247 N HA -0.113 4.783 4.740 0.261 0.000 0.188 247 N C 1.556 177.044 175.510 -0.037 0.000 1.019 247 N CA 1.530 54.569 53.050 -0.019 0.000 0.857 247 N CB -0.483 38.020 38.487 0.028 0.000 0.997 247 N HN 0.178 nan 8.380 nan 0.000 0.426 248 S N 1.089 116.761 115.700 -0.048 0.000 2.500 248 S HA -0.080 4.547 4.470 0.261 0.000 0.239 248 S C 1.567 176.139 174.600 -0.046 0.000 0.989 248 S CA 0.600 58.778 58.200 -0.037 0.000 0.951 248 S CB -0.128 63.050 63.200 -0.037 0.000 0.759 248 S HN 0.464 nan 8.310 nan 0.000 0.523 249 Q N 0.338 120.098 119.800 -0.066 0.000 2.435 249 Q HA 0.217 4.713 4.340 0.261 0.000 0.207 249 Q C 0.609 176.580 176.000 -0.048 0.000 0.956 249 Q CA 0.421 56.186 55.803 -0.063 0.000 0.917 249 Q CB 0.024 28.711 28.738 -0.085 0.000 0.997 249 Q HN 0.514 nan 8.270 nan 0.000 0.497 250 A N 0.015 122.810 122.820 -0.041 0.000 2.330 250 A HA 0.396 4.873 4.320 0.261 0.000 0.329 250 A C 0.651 178.215 177.584 -0.034 0.000 1.135 250 A CA -0.614 51.403 52.037 -0.034 0.000 0.817 250 A CB 0.752 19.736 19.000 -0.026 0.000 1.269 250 A HN 0.144 nan 8.150 nan 0.000 0.469 251 I N 0.333 120.881 120.570 -0.036 0.000 2.252 251 I HA -0.049 4.277 4.170 0.261 0.000 0.245 251 I C 1.287 177.375 176.117 -0.049 0.000 1.102 251 I CA 1.772 63.047 61.300 -0.041 0.000 1.385 251 I CB -0.121 37.854 38.000 -0.041 0.000 1.064 251 I HN 0.673 nan 8.210 nan 0.000 0.414 252 A N 0.068 122.859 122.820 -0.049 0.000 2.515 252 A HA 0.855 5.332 4.320 0.261 0.000 0.296 252 A C -1.158 176.395 177.584 -0.051 0.000 1.094 252 A CA -0.328 51.674 52.037 -0.059 0.000 0.718 252 A CB 1.427 20.381 19.000 -0.077 0.000 1.307 252 A HN 0.112 nan 8.150 nan 0.000 0.408 253 A N 0.441 123.225 122.820 -0.060 0.000 2.393 253 A HA 0.679 5.155 4.320 0.261 0.000 0.306 253 A C -1.062 176.465 177.584 -0.095 0.000 1.050 253 A CA -0.477 51.527 52.037 -0.055 0.000 0.724 253 A CB 1.099 20.075 19.000 -0.041 0.000 1.248 253 A HN 1.706 nan 8.150 nan 0.000 0.424 254 L N 3.027 124.203 121.223 -0.079 0.000 2.326 254 L HA 0.550 5.047 4.340 0.261 0.000 0.278 254 L C -0.846 175.943 176.870 -0.135 0.000 1.092 254 L CA -0.108 54.649 54.840 -0.137 0.000 0.810 254 L CB 0.600 42.571 42.059 -0.146 0.000 1.153 254 L HN 0.522 nan 8.230 nan 0.000 0.439 255 I N 7.173 127.574 120.570 -0.282 0.000 2.382 255 I HA 0.415 4.741 4.170 0.261 0.000 0.285 255 I C -0.085 175.725 176.117 -0.512 0.000 1.007 255 I CA -0.254 60.818 61.300 -0.381 0.000 1.142 255 I CB 0.811 38.557 38.000 -0.424 0.000 1.289 255 I HN 0.644 nan 8.210 nan 0.000 0.453 256 I N 2.434 122.723 120.570 -0.467 0.000 3.191 256 I HA 1.041 5.367 4.170 0.261 0.000 0.313 256 I C -0.128 175.753 176.117 -0.394 0.000 1.193 256 I CA -0.794 60.260 61.300 -0.410 0.000 0.968 256 I CB 2.635 40.511 38.000 -0.206 0.000 1.262 256 I HN 0.492 nan 8.210 nan 0.000 0.456 257 G N 0.759 109.488 108.800 -0.117 0.000 2.687 257 G HA2 0.475 4.591 3.960 0.261 0.000 0.291 257 G HA3 0.475 4.591 3.960 0.261 0.000 0.291 257 G C -1.946 173.003 174.900 0.081 0.000 1.420 257 G CA -0.563 44.633 45.100 0.160 0.000 0.796 257 G HN 0.607 nan 8.290 nan 0.000 0.485 258 D N -0.399 119.900 120.400 -0.168 0.000 2.368 258 D HA 0.241 5.037 4.640 0.261 0.000 0.240 258 D C 1.427 177.615 176.300 -0.186 0.000 1.169 258 D CA -0.361 53.416 54.000 -0.372 0.000 0.906 258 D CB 1.549 41.838 40.800 -0.852 0.000 1.187 258 D HN 0.376 nan 8.370 nan 0.000 0.435 259 K N 0.908 121.226 120.400 -0.137 0.000 2.074 259 K HA -0.155 4.321 4.320 0.261 0.000 0.209 259 K C 0.975 177.564 176.600 -0.019 0.000 1.048 259 K CA 1.621 57.884 56.287 -0.041 0.000 0.926 259 K CB -0.222 32.254 32.500 -0.040 0.000 0.713 259 K HN 0.398 nan 8.250 nan 0.000 0.444 260 N N -0.988 117.657 118.700 -0.092 0.000 2.571 260 N HA -0.102 4.795 4.740 0.261 0.000 0.189 260 N C 0.498 176.094 175.510 0.144 0.000 1.154 260 N CA 0.109 53.159 53.050 -0.000 0.000 0.907 260 N CB 0.037 38.509 38.487 -0.026 0.000 0.977 260 N HN 0.178 nan 8.380 nan 0.000 0.449 261 Y N 0.873 121.137 120.300 -0.059 0.000 2.490 261 Y HA 0.134 4.840 4.550 0.259 0.000 0.285 261 Y C 0.556 176.424 175.900 -0.053 0.000 1.117 261 Y CA -0.380 57.704 58.100 -0.026 0.000 1.262 261 Y CB -0.476 38.029 38.460 0.076 0.000 1.043 261 Y HN -0.048 nan 8.280 nan 0.000 0.553 262 N N 2.469 121.246 118.700 0.129 0.000 2.359 262 N HA -0.100 4.797 4.740 0.261 0.000 0.261 262 N C 0.053 175.507 175.510 -0.093 0.000 1.267 262 N CA 0.848 53.881 53.050 -0.029 0.000 0.864 262 N CB 0.003 38.527 38.487 0.062 0.000 1.063 262 N HN 0.195 nan 8.380 nan 0.000 0.474 263 D N -0.136 120.127 120.400 -0.229 0.000 2.860 263 D HA -0.225 4.572 4.640 0.261 0.000 0.229 263 D C 0.586 176.818 176.300 -0.113 0.000 1.169 263 D CA 1.010 54.912 54.000 -0.164 0.000 0.737 263 D CB -0.735 40.015 40.800 -0.084 0.000 1.080 263 D HN 0.668 nan 8.370 nan 0.000 0.424 264 N N -1.417 117.230 118.700 -0.089 0.000 3.013 264 N HA 0.061 4.957 4.740 0.261 0.000 0.250 264 N C -0.499 175.040 175.510 0.049 0.000 0.997 264 N CA 0.265 53.337 53.050 0.037 0.000 1.052 264 N CB 0.282 38.911 38.487 0.236 0.000 1.663 264 N HN -0.025 nan 8.380 nan 0.000 0.641 265 F N 1.542 121.386 119.950 -0.176 0.000 2.399 265 F HA 0.515 5.197 4.527 0.259 0.000 0.334 265 F C 0.201 175.877 175.800 -0.208 0.000 1.097 265 F CA -0.752 57.121 58.000 -0.212 0.000 1.076 265 F CB 1.065 39.756 39.000 -0.515 0.000 1.162 265 F HN -0.043 nan 8.300 nan 0.000 0.495 266 I N 2.645 123.242 120.570 0.045 0.000 2.362 266 I HA 0.239 4.566 4.170 0.261 0.000 0.289 266 I C 0.209 176.362 176.117 0.059 0.000 0.994 266 I CA -0.458 60.861 61.300 0.031 0.000 1.158 266 I CB 1.262 39.269 38.000 0.012 0.000 1.315 266 I HN 0.594 nan 8.210 nan 0.000 0.451 267 T N 3.461 118.046 114.554 0.051 0.000 2.936 267 T HA 0.330 4.836 4.350 0.261 0.000 0.282 267 T C 1.228 175.885 174.700 -0.071 0.000 1.003 267 T CA -0.732 61.368 62.100 -0.001 0.000 1.005 267 T CB 1.720 70.583 68.868 -0.009 0.000 1.097 267 T HN 0.291 nan 8.240 nan 0.000 0.532 268 L N 1.233 122.434 121.223 -0.036 0.000 2.043 268 L HA -0.128 4.368 4.340 0.261 0.000 0.212 268 L C 2.900 179.717 176.870 -0.087 0.000 1.075 268 L CA 2.178 56.990 54.840 -0.047 0.000 0.752 268 L CB -1.230 40.777 42.059 -0.087 0.000 0.891 268 L HN 0.944 nan 8.230 nan 0.000 0.432 269 R N -1.364 119.058 120.500 -0.130 0.000 2.159 269 R HA -0.126 4.370 4.340 0.261 0.000 0.237 269 R C 1.912 178.084 176.300 -0.213 0.000 1.131 269 R CA 1.581 57.579 56.100 -0.170 0.000 0.982 269 R CB -1.092 29.068 30.300 -0.234 0.000 0.868 269 R HN 0.213 nan 8.270 nan 0.000 0.453 270 V N 0.704 120.432 119.914 -0.310 0.000 2.287 270 V HA -0.229 4.047 4.120 0.261 0.000 0.248 270 V C 1.980 177.783 176.094 -0.485 0.000 1.053 270 V CA 2.142 64.161 62.300 -0.468 0.000 1.027 270 V CB -0.651 30.768 31.823 -0.673 0.000 0.646 270 V HN 0.453 nan 8.190 nan 0.000 0.447 271 W N 0.110 121.330 121.300 -0.135 0.000 2.409 271 W HA -0.044 4.772 4.660 0.259 0.000 0.299 271 W C 2.499 178.963 176.519 -0.092 0.000 1.203 271 W CA 0.751 58.004 57.345 -0.153 0.000 1.298 271 W CB -0.287 29.019 29.460 -0.256 0.000 1.127 271 W HN 0.209 nan 8.180 nan 0.000 0.528 272 E N -0.263 119.985 120.200 0.080 0.000 2.153 272 E HA -0.150 4.356 4.350 0.261 0.000 0.194 272 E C 1.896 178.514 176.600 0.030 0.000 0.988 272 E CA 1.697 58.127 56.400 0.049 0.000 0.811 272 E CB -0.304 29.397 29.700 0.003 0.000 0.746 272 E HN 0.208 nan 8.360 nan 0.000 0.466 273 T N 0.855 115.397 114.554 -0.020 0.000 2.852 273 T HA -0.040 4.467 4.350 0.261 0.000 0.256 273 T C 1.824 176.533 174.700 0.015 0.000 1.038 273 T CA 0.533 62.616 62.100 -0.028 0.000 1.141 273 T CB -0.088 68.723 68.868 -0.095 0.000 0.869 273 T HN 0.110 nan 8.240 nan 0.000 0.439 274 M N 1.206 120.806 119.600 0.000 0.000 2.149 274 M HA -0.090 4.546 4.480 0.261 0.000 0.261 274 M C 2.199 178.627 176.300 0.214 0.000 1.064 274 M CA 1.622 56.956 55.300 0.057 0.000 1.102 274 M CB -0.200 32.406 32.600 0.010 0.000 1.369 274 M HN 0.297 nan 8.290 nan 0.000 0.408 275 A N -0.312 122.632 122.820 0.208 0.000 2.169 275 A HA 0.050 4.527 4.320 0.261 0.000 0.212 275 A C 1.283 178.935 177.584 0.112 0.000 1.153 275 A CA 0.679 52.833 52.037 0.194 0.000 0.756 275 A CB -0.575 18.598 19.000 0.289 0.000 0.813 275 A HN 0.627 nan 8.150 nan 0.000 0.471 276 S N -0.698 115.083 115.700 0.135 0.000 2.661 276 S HA 0.223 4.850 4.470 0.261 0.000 0.265 276 S C 0.436 175.136 174.600 0.167 0.000 1.225 276 S CA 0.344 58.596 58.200 0.088 0.000 0.986 276 S CB 0.764 63.989 63.200 0.042 0.000 1.008 276 S HN 0.214 nan 8.310 nan 0.000 0.565 277 D N -0.079 120.372 120.400 0.085 0.000 2.328 277 D HA 0.325 5.122 4.640 0.261 0.000 0.226 277 D C 0.307 176.623 176.300 0.026 0.000 1.066 277 D CA 0.206 54.254 54.000 0.081 0.000 0.861 277 D CB -0.202 40.619 40.800 0.035 0.000 0.912 277 D HN 0.759 nan 8.370 nan 0.000 0.521 278 A N -0.018 122.813 122.820 0.018 0.000 2.305 278 A HA 0.531 5.008 4.320 0.261 0.000 0.322 278 A C -0.154 177.419 177.584 -0.018 0.000 1.187 278 A CA -0.645 51.385 52.037 -0.012 0.000 0.825 278 A CB 1.228 20.219 19.000 -0.015 0.000 1.164 278 A HN 0.023 nan 8.150 nan 0.000 0.498 279 V N 3.809 123.699 119.914 -0.040 0.000 2.585 279 V HA 0.044 4.321 4.120 0.261 0.000 0.296 279 V C 0.748 176.828 176.094 -0.024 0.000 1.035 279 V CA 0.234 62.514 62.300 -0.034 0.000 1.084 279 V CB 0.754 32.518 31.823 -0.099 0.000 0.953 279 V HN 0.942 nan 8.190 nan 0.000 0.483 280 M N 6.903 126.527 119.600 0.040 0.000 2.184 280 M HA 0.369 5.006 4.480 0.261 0.000 0.351 280 M C -1.139 175.137 176.300 -0.039 0.000 1.395 280 M CA 0.061 55.348 55.300 -0.021 0.000 1.117 280 M CB 0.120 32.686 32.600 -0.057 0.000 1.708 280 M HN 0.512 nan 8.290 nan 0.000 0.468 281 L N 7.552 128.686 121.223 -0.148 0.000 2.319 281 L HA 0.530 5.026 4.340 0.261 0.000 0.281 281 L C -0.919 175.768 176.870 -0.306 0.000 1.005 281 L CA -0.594 54.117 54.840 -0.215 0.000 0.828 281 L CB 1.513 43.456 42.059 -0.194 0.000 1.227 281 L HN 0.736 nan 8.230 nan 0.000 0.415 282 I N 1.936 122.276 120.570 -0.383 0.000 2.377 282 I HA 0.208 4.534 4.170 0.261 0.000 0.293 282 I C 0.024 176.015 176.117 -0.209 0.000 0.987 282 I CA -0.694 60.391 61.300 -0.359 0.000 1.185 282 I CB 1.763 39.488 38.000 -0.458 0.000 1.341 282 I HN 0.481 nan 8.210 nan 0.000 0.455 283 D N 4.810 125.072 120.400 -0.231 0.000 2.434 283 D HA -0.084 4.712 4.640 0.261 0.000 0.252 283 D C 1.095 177.529 176.300 0.224 0.000 1.185 283 D CA 0.316 54.252 54.000 -0.106 0.000 0.886 283 D CB 1.070 41.801 40.800 -0.115 0.000 1.148 283 D HN 0.588 nan 8.370 nan 0.000 0.483 284 E N 3.369 123.741 120.200 0.286 0.000 2.114 284 E HA -0.282 4.224 4.350 0.261 0.000 0.199 284 E C 1.479 178.236 176.600 0.261 0.000 1.008 284 E CA 1.875 58.475 56.400 0.333 0.000 0.810 284 E CB -0.089 29.765 29.700 0.257 0.000 0.739 284 E HN 0.735 nan 8.360 nan 0.000 0.456 285 E N -1.419 118.922 120.200 0.236 0.000 2.204 285 E HA -0.189 4.317 4.350 0.261 0.000 0.195 285 E C 1.647 178.379 176.600 0.220 0.000 0.990 285 E CA 0.914 57.429 56.400 0.192 0.000 0.821 285 E CB -0.276 29.532 29.700 0.181 0.000 0.750 285 E HN 0.425 nan 8.360 nan 0.000 0.477 286 F N 0.930 120.948 119.950 0.113 0.000 2.325 286 F HA -0.044 4.639 4.527 0.260 0.000 0.299 286 F C 0.468 176.338 175.800 0.115 0.000 1.090 286 F CA 1.199 59.261 58.000 0.103 0.000 1.392 286 F CB 0.519 39.563 39.000 0.073 0.000 1.053 286 F HN -0.121 nan 8.300 nan 0.000 0.521 287 D N -0.567 119.947 120.400 0.190 0.000 2.823 287 D HA 0.084 4.881 4.640 0.261 0.000 0.255 287 D C 0.938 177.309 176.300 0.118 0.000 1.257 287 D CA 0.598 54.660 54.000 0.103 0.000 0.803 287 D CB -0.059 40.904 40.800 0.273 0.000 1.384 287 D HN 0.141 nan 8.370 nan 0.000 0.541 288 T N -1.038 113.534 114.554 0.029 0.000 2.929 288 T HA -0.132 4.374 4.350 0.261 0.000 0.271 288 T C 1.352 175.939 174.700 -0.188 0.000 1.085 288 T CA 0.750 62.823 62.100 -0.045 0.000 1.125 288 T CB 0.029 68.872 68.868 -0.042 0.000 0.874 288 T HN 0.024 nan 8.240 nan 0.000 0.494 289 K N 0.468 120.787 120.400 -0.135 0.000 2.404 289 K HA 0.131 4.607 4.320 0.261 0.000 0.194 289 K C 0.023 176.545 176.600 -0.131 0.000 1.023 289 K CA -0.046 56.136 56.287 -0.176 0.000 1.094 289 K CB -0.514 31.928 32.500 -0.097 0.000 0.841 289 K HN 0.725 nan 8.250 nan 0.000 0.523 290 H N 0.705 119.623 119.070 -0.254 0.000 2.692 290 H HA -0.184 4.529 4.556 0.260 0.000 0.316 290 H C 1.289 176.592 175.328 -0.043 0.000 1.176 290 H CA 0.490 56.365 56.048 -0.288 0.000 1.142 290 H CB -0.916 28.596 29.762 -0.416 0.000 1.475 290 H HN 0.366 nan 8.280 nan 0.000 0.423 291 R N 0.244 120.800 120.500 0.093 0.000 2.193 291 R HA 0.016 4.512 4.340 0.261 0.000 0.213 291 R C 1.713 178.043 176.300 0.050 0.000 1.055 291 R CA 1.277 57.407 56.100 0.051 0.000 0.995 291 R CB 0.020 30.325 30.300 0.008 0.000 0.893 291 R HN 0.429 nan 8.270 nan 0.000 0.459 292 I N 0.706 121.322 120.570 0.077 0.000 2.233 292 I HA -0.043 4.284 4.170 0.261 0.000 0.243 292 I C 0.678 176.762 176.117 -0.054 0.000 1.093 292 I CA 0.823 62.111 61.300 -0.019 0.000 1.380 292 I CB 0.190 38.160 38.000 -0.049 0.000 1.067 292 I HN 0.169 nan 8.210 nan 0.000 0.413 293 I N -0.018 120.560 120.570 0.013 0.000 2.571 293 I HA 0.225 4.551 4.170 0.261 0.000 0.286 293 I C -0.484 175.680 176.117 0.077 0.000 1.134 293 I CA -0.599 60.646 61.300 -0.092 0.000 1.052 293 I CB 1.188 38.902 38.000 -0.477 0.000 1.237 293 I HN -0.110 nan 8.210 nan 0.000 0.435 294 N N 5.490 124.226 118.700 0.060 0.000 3.193 294 N HA 0.163 5.060 4.740 0.261 0.000 0.312 294 N C -1.307 174.289 175.510 0.144 0.000 1.261 294 N CA 0.309 53.428 53.050 0.115 0.000 1.208 294 N CB -0.130 38.402 38.487 0.075 0.000 1.471 294 N HN 0.511 nan 8.380 nan 0.000 0.548 295 D N -0.003 120.524 120.400 0.213 0.000 2.613 295 D HA 0.215 5.011 4.640 0.261 0.000 0.230 295 D C 0.434 176.941 176.300 0.344 0.000 1.365 295 D CA -0.473 53.697 54.000 0.284 0.000 0.976 295 D CB 1.381 42.421 40.800 0.400 0.000 1.415 295 D HN 0.209 nan 8.370 nan 0.000 0.589 296 A N 4.086 127.051 122.820 0.242 0.000 2.076 296 A HA -0.175 4.301 4.320 0.261 0.000 0.220 296 A C 1.864 179.572 177.584 0.207 0.000 1.160 296 A CA 1.092 53.257 52.037 0.214 0.000 0.653 296 A CB -0.200 18.926 19.000 0.210 0.000 0.801 296 A HN 0.637 nan 8.150 nan 0.000 0.455 297 R N -1.717 118.860 120.500 0.128 0.000 2.241 297 R HA -0.072 4.424 4.340 0.261 0.000 0.224 297 R C 0.663 176.834 176.300 -0.215 0.000 1.101 297 R CA 1.150 57.208 56.100 -0.070 0.000 0.995 297 R CB -0.331 29.850 30.300 -0.199 0.000 0.870 297 R HN 0.594 nan 8.270 nan 0.000 0.463 298 F N -1.108 118.797 119.950 -0.076 0.000 2.797 298 F HA 0.140 4.824 4.527 0.261 0.000 0.302 298 F C -0.034 175.441 175.800 -0.542 0.000 1.130 298 F CA -0.039 57.776 58.000 -0.308 0.000 1.387 298 F CB 0.209 38.955 39.000 -0.423 0.000 1.107 298 F HN -0.143 nan 8.300 nan 0.000 0.577 299 Y N -0.469 119.805 120.300 -0.043 0.000 2.429 299 Y HA 0.573 5.279 4.550 0.260 0.000 0.342 299 Y C -0.099 175.790 175.900 -0.019 0.000 1.004 299 Y CA -2.109 55.954 58.100 -0.062 0.000 1.075 299 Y CB 1.680 40.062 38.460 -0.130 0.000 1.214 299 Y HN -0.276 nan 8.280 nan 0.000 0.455 300 V N -0.548 119.435 119.914 0.115 0.000 2.709 300 V HA 0.519 4.795 4.120 0.261 0.000 0.308 300 V C -0.266 175.964 176.094 0.226 0.000 1.062 300 V CA -0.817 61.560 62.300 0.129 0.000 0.901 300 V CB 2.145 34.009 31.823 0.068 0.000 1.003 300 V HN 0.880 nan 8.190 nan 0.000 0.425 301 N N 2.586 121.434 118.700 0.246 0.000 2.368 301 N HA 0.046 4.943 4.740 0.261 0.000 0.176 301 N C 0.140 175.828 175.510 0.296 0.000 1.021 301 N CA 1.238 54.442 53.050 0.256 0.000 0.888 301 N CB 0.248 38.831 38.487 0.159 0.000 0.995 301 N HN 0.983 nan 8.380 nan 0.000 0.437 302 N N -0.996 117.868 118.700 0.273 0.000 3.277 302 N HA 0.101 4.997 4.740 0.261 0.000 0.278 302 N C 0.340 175.875 175.510 0.042 0.000 1.544 302 N CA -0.661 52.401 53.050 0.021 0.000 0.869 302 N CB 1.236 39.702 38.487 -0.035 0.000 1.584 302 N HN -0.295 nan 8.380 nan 0.000 0.564 303 R N -0.478 119.911 120.500 -0.186 0.000 2.083 303 R HA -0.090 4.407 4.340 0.261 0.000 0.237 303 R C 1.691 178.016 176.300 0.042 0.000 1.137 303 R CA 2.241 58.304 56.100 -0.062 0.000 0.951 303 R CB -0.840 29.400 30.300 -0.101 0.000 0.851 303 R HN 0.658 nan 8.270 nan 0.000 0.434 304 A N 1.039 123.873 122.820 0.023 0.000 1.883 304 A HA -0.205 4.271 4.320 0.261 0.000 0.217 304 A C 1.951 179.565 177.584 0.050 0.000 1.186 304 A CA 1.785 53.841 52.037 0.032 0.000 0.624 304 A CB -0.517 18.495 19.000 0.021 0.000 0.822 304 A HN 0.547 nan 8.150 nan 0.000 0.444 305 E N -0.906 119.339 120.200 0.075 0.000 2.106 305 E HA -0.166 4.340 4.350 0.261 0.000 0.192 305 E C 1.950 178.598 176.600 0.080 0.000 0.984 305 E CA 1.105 57.553 56.400 0.079 0.000 0.806 305 E CB -0.237 29.526 29.700 0.104 0.000 0.750 305 E HN 0.520 nan 8.360 nan 0.000 0.458 306 L N 1.236 122.538 121.223 0.132 0.000 2.017 306 L HA -0.153 4.344 4.340 0.261 0.000 0.208 306 L C 2.063 178.964 176.870 0.051 0.000 1.073 306 L CA 1.506 56.409 54.840 0.105 0.000 0.745 306 L CB -0.298 41.892 42.059 0.218 0.000 0.894 306 L HN 0.076 nan 8.230 nan 0.000 0.432 307 I N -0.173 120.429 120.570 0.054 0.000 2.163 307 I HA -0.313 4.013 4.170 0.261 0.000 0.243 307 I C 2.236 178.358 176.117 0.009 0.000 1.085 307 I CA 1.847 63.163 61.300 0.026 0.000 1.347 307 I CB -0.530 37.485 38.000 0.025 0.000 1.044 307 I HN 0.399 nan 8.210 nan 0.000 0.408 308 D N 0.629 121.035 120.400 0.010 0.000 2.117 308 D HA -0.232 4.564 4.640 0.261 0.000 0.197 308 D C 2.239 178.530 176.300 -0.015 0.000 0.987 308 D CA 1.212 55.210 54.000 -0.004 0.000 0.829 308 D CB 0.048 40.848 40.800 0.000 0.000 0.961 308 D HN -0.058 nan 8.370 nan 0.000 0.460 309 R N -0.070 120.421 120.500 -0.015 0.000 2.075 309 R HA -0.022 4.474 4.340 0.261 0.000 0.232 309 R C 2.176 178.447 176.300 -0.048 0.000 1.126 309 R CA 1.129 57.204 56.100 -0.041 0.000 0.963 309 R CB -0.797 29.472 30.300 -0.053 0.000 0.858 309 R HN 0.158 nan 8.270 nan 0.000 0.435 310 V N 1.445 121.337 119.914 -0.036 0.000 2.427 310 V HA -0.225 4.052 4.120 0.261 0.000 0.248 310 V C 1.805 177.886 176.094 -0.021 0.000 1.051 310 V CA 1.951 64.230 62.300 -0.035 0.000 1.048 310 V CB -0.637 31.170 31.823 -0.027 0.000 0.666 310 V HN 0.365 nan 8.190 nan 0.000 0.456 311 N N 0.104 118.795 118.700 -0.014 0.000 2.166 311 N HA -0.198 4.699 4.740 0.261 0.000 0.186 311 N C 1.920 177.436 175.510 0.011 0.000 1.019 311 N CA 1.560 54.608 53.050 -0.004 0.000 0.856 311 N CB -0.214 38.263 38.487 -0.016 0.000 0.993 311 N HN 0.637 nan 8.380 nan 0.000 0.426 312 E N 0.552 120.747 120.200 -0.008 0.000 2.106 312 E HA -0.059 4.447 4.350 0.261 0.000 0.192 312 E C 1.966 178.582 176.600 0.028 0.000 0.984 312 E CA 0.522 56.927 56.400 0.009 0.000 0.806 312 E CB 0.043 29.729 29.700 -0.023 0.000 0.750 312 E HN 0.269 nan 8.360 nan 0.000 0.458 313 L N 0.387 121.601 121.223 -0.016 0.000 2.093 313 L HA -0.155 4.341 4.340 0.261 0.000 0.208 313 L C 2.428 179.290 176.870 -0.013 0.000 1.085 313 L CA 1.150 55.969 54.840 -0.034 0.000 0.755 313 L CB -0.210 41.809 42.059 -0.067 0.000 0.904 313 L HN 0.028 nan 8.230 nan 0.000 0.435 314 K N -1.276 119.128 120.400 0.007 0.000 2.148 314 K HA -0.181 4.296 4.320 0.261 0.000 0.204 314 K C 2.130 178.752 176.600 0.036 0.000 1.050 314 K CA 0.868 57.162 56.287 0.011 0.000 0.942 314 K CB -0.194 32.315 32.500 0.015 0.000 0.724 314 K HN 0.363 nan 8.250 nan 0.000 0.446 315 H N -0.183 118.867 119.070 -0.033 0.000 2.403 315 H HA 0.062 4.774 4.556 0.261 0.000 0.298 315 H C 0.025 175.335 175.328 -0.029 0.000 1.059 315 H CA 0.859 56.891 56.048 -0.028 0.000 1.363 315 H CB 0.511 30.258 29.762 -0.026 0.000 1.410 315 H HN -0.046 nan 8.280 nan 0.000 0.528 316 S N 0.626 116.308 115.700 -0.029 0.000 2.601 316 S HA 0.100 4.727 4.470 0.261 0.000 0.312 316 S C 0.195 174.756 174.600 -0.064 0.000 1.107 316 S CA -0.705 57.447 58.200 -0.080 0.000 1.129 316 S CB 1.025 64.228 63.200 0.006 0.000 0.982 316 S HN 0.385 nan 8.310 nan 0.000 0.469 317 D N 3.558 123.909 120.400 -0.081 0.000 2.218 317 D HA -0.096 4.700 4.640 0.261 0.000 0.204 317 D C 1.648 177.916 176.300 -0.052 0.000 0.976 317 D CA 1.223 55.187 54.000 -0.061 0.000 0.853 317 D CB 0.227 40.990 40.800 -0.060 0.000 0.939 317 D HN 0.435 nan 8.370 nan 0.000 0.481 318 V N 0.376 120.259 119.914 -0.052 0.000 2.307 318 V HA -0.187 4.089 4.120 0.261 0.000 0.245 318 V C 2.424 178.494 176.094 -0.040 0.000 1.045 318 V CA 1.409 63.685 62.300 -0.039 0.000 1.024 318 V CB -0.546 31.256 31.823 -0.034 0.000 0.651 318 V HN 0.295 nan 8.190 nan 0.000 0.449 319 L N 0.367 121.564 121.223 -0.044 0.000 2.046 319 L HA -0.137 4.360 4.340 0.261 0.000 0.208 319 L C 2.557 179.379 176.870 -0.080 0.000 1.077 319 L CA 2.064 56.870 54.840 -0.057 0.000 0.747 319 L CB -0.754 41.273 42.059 -0.054 0.000 0.896 319 L HN 0.189 nan 8.230 nan 0.000 0.432 320 R N -0.302 120.152 120.500 -0.075 0.000 2.083 320 R HA -0.209 4.287 4.340 0.261 0.000 0.237 320 R C 2.323 178.578 176.300 -0.075 0.000 1.137 320 R CA 2.058 58.107 56.100 -0.085 0.000 0.951 320 R CB -0.159 30.100 30.300 -0.067 0.000 0.851 320 R HN 0.382 nan 8.270 nan 0.000 0.434 321 K N 0.028 120.395 120.400 -0.055 0.000 2.097 321 K HA -0.168 4.308 4.320 0.261 0.000 0.205 321 K C 2.087 178.665 176.600 -0.037 0.000 1.050 321 K CA 1.431 57.692 56.287 -0.043 0.000 0.938 321 K CB -0.097 32.386 32.500 -0.028 0.000 0.718 321 K HN 0.326 nan 8.250 nan 0.000 0.442 322 E N 1.046 121.226 120.200 -0.033 0.000 2.051 322 E HA -0.195 4.311 4.350 0.261 0.000 0.192 322 E C 1.983 178.587 176.600 0.006 0.000 0.991 322 E CA 1.160 57.553 56.400 -0.012 0.000 0.799 322 E CB 0.047 29.738 29.700 -0.014 0.000 0.748 322 E HN 0.257 nan 8.360 nan 0.000 0.449 323 M N 0.395 119.976 119.600 -0.032 0.000 2.175 323 M HA -0.138 4.498 4.480 0.261 0.000 0.264 323 M C 2.427 178.792 176.300 0.108 0.000 1.063 323 M CA 1.061 56.377 55.300 0.028 0.000 1.119 323 M CB -0.131 32.282 32.600 -0.311 0.000 1.377 323 M HN 0.199 nan 8.290 nan 0.000 0.415 324 L N -0.156 121.031 121.223 -0.061 0.000 2.046 324 L HA -0.207 4.289 4.340 0.261 0.000 0.208 324 L C 2.843 179.508 176.870 -0.342 0.000 1.077 324 L CA 1.644 56.330 54.840 -0.257 0.000 0.747 324 L CB -0.715 41.188 42.059 -0.260 0.000 0.896 324 L HN 0.431 nan 8.230 nan 0.000 0.432 325 S N 0.062 115.694 115.700 -0.112 0.000 2.368 325 S HA -0.181 4.446 4.470 0.261 0.000 0.225 325 S C 1.902 176.517 174.600 0.024 0.000 1.030 325 S CA 1.022 59.214 58.200 -0.013 0.000 0.999 325 S CB -0.670 62.545 63.200 0.024 0.000 0.844 325 S HN 0.358 nan 8.310 nan 0.000 0.459 326 I N 2.923 123.523 120.570 0.050 0.000 2.179 326 I HA -0.254 4.072 4.170 0.261 0.000 0.242 326 I C 3.097 179.202 176.117 -0.021 0.000 1.088 326 I CA 1.877 63.215 61.300 0.063 0.000 1.357 326 I CB -0.600 37.508 38.000 0.180 0.000 1.051 326 I HN 0.570 nan 8.210 nan 0.000 0.409 327 Q N 0.137 119.899 119.800 -0.063 0.000 2.167 327 Q HA -0.229 4.267 4.340 0.261 0.000 0.202 327 Q C 1.990 178.020 176.000 0.049 0.000 0.970 327 Q CA 1.416 57.133 55.803 -0.142 0.000 0.855 327 Q CB -0.393 28.254 28.738 -0.150 0.000 0.911 327 Q HN 0.514 nan 8.270 nan 0.000 0.438 328 H N 1.360 120.442 119.070 0.020 0.000 2.357 328 H HA -0.042 4.671 4.556 0.261 0.000 0.301 328 H C 1.447 176.794 175.328 0.032 0.000 1.082 328 H CA 1.376 57.448 56.048 0.039 0.000 1.342 328 H CB -0.113 29.675 29.762 0.043 0.000 1.389 328 H HN 0.415 nan 8.280 nan 0.000 0.511 329 D N 0.339 120.826 120.400 0.145 0.000 2.117 329 D HA -0.108 4.689 4.640 0.261 0.000 0.198 329 D C 2.310 178.641 176.300 0.052 0.000 0.982 329 D CA 0.424 54.473 54.000 0.081 0.000 0.828 329 D CB -0.035 40.800 40.800 0.058 0.000 0.967 329 D HN 0.203 nan 8.370 nan 0.000 0.464 330 I N 0.984 121.573 120.570 0.032 0.000 2.226 330 I HA -0.193 4.134 4.170 0.261 0.000 0.245 330 I C 2.582 178.735 176.117 0.060 0.000 1.100 330 I CA 0.609 61.919 61.300 0.017 0.000 1.374 330 I CB -0.992 36.979 38.000 -0.048 0.000 1.057 330 I HN 0.071 nan 8.210 nan 0.000 0.413 331 L N 0.898 122.177 121.223 0.093 0.000 2.012 331 L HA -0.253 4.243 4.340 0.261 0.000 0.210 331 L C 2.098 178.959 176.870 -0.015 0.000 1.073 331 L CA 1.846 56.759 54.840 0.122 0.000 0.748 331 L CB -0.417 41.739 42.059 0.162 0.000 0.891 331 L HN 0.271 nan 8.230 nan 0.000 0.431 332 N N -0.845 117.856 118.700 0.002 0.000 2.364 332 N HA -0.220 4.677 4.740 0.261 0.000 0.183 332 N C 1.649 177.137 175.510 -0.037 0.000 1.022 332 N CA 0.682 53.713 53.050 -0.033 0.000 0.883 332 N CB 0.062 38.556 38.487 0.013 0.000 0.965 332 N HN 0.155 nan 8.380 nan 0.000 0.438 333 K N 0.171 120.566 120.400 -0.009 0.000 2.097 333 K HA 0.012 4.488 4.320 0.261 0.000 0.206 333 K C 1.834 178.423 176.600 -0.019 0.000 1.049 333 K CA 1.220 57.506 56.287 -0.001 0.000 0.933 333 K CB -0.345 32.166 32.500 0.018 0.000 0.717 333 K HN 0.047 nan 8.250 nan 0.000 0.442 334 T N -0.064 114.462 114.554 -0.046 0.000 2.896 334 T HA -0.001 4.505 4.350 0.261 0.000 0.263 334 T C 1.675 176.285 174.700 -0.151 0.000 1.050 334 T CA 0.801 62.842 62.100 -0.099 0.000 1.140 334 T CB -0.051 68.712 68.868 -0.174 0.000 0.877 334 T HN 0.184 nan 8.240 nan 0.000 0.457 335 R N 1.050 121.409 120.500 -0.234 0.000 2.120 335 R HA 0.040 4.537 4.340 0.261 0.000 0.234 335 R C 2.712 178.977 176.300 -0.058 0.000 1.123 335 R CA 1.105 57.071 56.100 -0.223 0.000 0.975 335 R CB -0.374 29.743 30.300 -0.305 0.000 0.866 335 R HN 0.332 nan 8.270 nan 0.000 0.446 336 A N 1.491 124.283 122.820 -0.047 0.000 1.972 336 A HA -0.155 4.321 4.320 0.261 0.000 0.219 336 A C 1.446 179.027 177.584 -0.005 0.000 1.169 336 A CA 1.231 53.258 52.037 -0.017 0.000 0.635 336 A CB -0.112 18.883 19.000 -0.008 0.000 0.810 336 A HN 0.195 nan 8.150 nan 0.000 0.446 337 K N -0.242 120.160 120.400 0.003 0.000 2.520 337 K HA 0.082 4.559 4.320 0.261 0.000 0.205 337 K C 1.326 177.917 176.600 -0.015 0.000 1.035 337 K CA 0.102 56.398 56.287 0.015 0.000 1.188 337 K CB 0.173 32.697 32.500 0.039 0.000 0.894 337 K HN 0.519 nan 8.250 nan 0.000 0.497 338 K N 1.709 122.064 120.400 -0.075 0.000 2.044 338 K HA -0.236 4.241 4.320 0.261 0.000 0.210 338 K C 2.021 178.573 176.600 -0.079 0.000 1.049 338 K CA 1.676 57.809 56.287 -0.255 0.000 0.927 338 K CB -0.107 32.305 32.500 -0.146 0.000 0.713 338 K HN 0.207 nan 8.250 nan 0.000 0.443 339 A N 1.221 124.031 122.820 -0.017 0.000 1.908 339 A HA -0.252 4.224 4.320 0.261 0.000 0.218 339 A C 2.053 179.660 177.584 0.039 0.000 1.181 339 A CA 1.987 54.032 52.037 0.014 0.000 0.627 339 A CB -0.653 18.353 19.000 0.009 0.000 0.818 339 A HN 0.660 nan 8.150 nan 0.000 0.445 340 E N -1.719 118.513 120.200 0.052 0.000 2.077 340 E HA -0.245 4.261 4.350 0.261 0.000 0.193 340 E C 1.826 178.506 176.600 0.134 0.000 0.989 340 E CA 1.354 57.799 56.400 0.076 0.000 0.800 340 E CB -0.288 29.458 29.700 0.077 0.000 0.746 340 E HN 0.783 nan 8.360 nan 0.000 0.452 341 W N 1.621 122.881 121.300 -0.067 0.000 2.355 341 W HA -0.177 4.639 4.660 0.260 0.000 0.309 341 W C 2.202 178.792 176.519 0.118 0.000 1.206 341 W CA 1.961 59.303 57.345 -0.005 0.000 1.284 341 W CB -0.152 29.136 29.460 -0.287 0.000 1.145 341 W HN 0.120 nan 8.180 nan 0.000 0.502 342 Q N -0.214 119.672 119.800 0.142 0.000 2.061 342 Q HA -0.239 4.258 4.340 0.261 0.000 0.204 342 Q C 1.745 177.701 176.000 -0.072 0.000 0.984 342 Q CA 1.909 57.706 55.803 -0.011 0.000 0.846 342 Q CB -0.508 28.265 28.738 0.058 0.000 0.902 342 Q HN 0.214 nan 8.270 nan 0.000 0.421 343 D N 0.303 120.684 120.400 -0.032 0.000 2.144 343 D HA -0.117 4.680 4.640 0.261 0.000 0.199 343 D C 1.721 177.956 176.300 -0.108 0.000 0.984 343 D CA 1.309 55.274 54.000 -0.059 0.000 0.834 343 D CB -0.193 40.594 40.800 -0.023 0.000 0.955 343 D HN 0.280 nan 8.370 nan 0.000 0.465 344 A N 0.025 122.804 122.820 -0.069 0.000 1.969 344 A HA -0.130 4.346 4.320 0.261 0.000 0.218 344 A C 2.027 179.361 177.584 -0.417 0.000 1.169 344 A CA 0.726 52.715 52.037 -0.079 0.000 0.635 344 A CB -0.791 18.310 19.000 0.167 0.000 0.810 344 A HN 0.239 nan 8.150 nan 0.000 0.445 345 F N 0.817 120.257 119.950 -0.849 0.000 2.113 345 F HA -0.077 4.605 4.527 0.258 0.000 0.297 345 F C 2.097 177.459 175.800 -0.730 0.000 1.103 345 F CA 1.947 59.139 58.000 -1.347 0.000 1.248 345 F CB -0.230 37.992 39.000 -1.298 0.000 0.999 345 F HN 0.104 nan 8.300 nan 0.000 0.475 346 K N 0.273 120.379 120.400 -0.491 0.000 2.063 346 K HA -0.253 4.224 4.320 0.261 0.000 0.208 346 K C 2.204 178.536 176.600 -0.446 0.000 1.048 346 K CA 1.817 57.845 56.287 -0.431 0.000 0.928 346 K CB -0.315 32.060 32.500 -0.207 0.000 0.713 346 K HN 0.250 nan 8.250 nan 0.000 0.442 347 K N 0.867 121.052 120.400 -0.359 0.000 2.148 347 K HA -0.094 4.383 4.320 0.261 0.000 0.204 347 K C 2.037 178.442 176.600 -0.325 0.000 1.050 347 K CA 1.114 57.240 56.287 -0.269 0.000 0.942 347 K CB -0.044 32.353 32.500 -0.172 0.000 0.724 347 K HN 0.122 nan 8.250 nan 0.000 0.446 348 A N 1.651 124.177 122.820 -0.490 0.000 2.015 348 A HA -0.052 4.424 4.320 0.261 0.000 0.219 348 A C 1.784 179.065 177.584 -0.504 0.000 1.163 348 A CA 1.225 52.982 52.037 -0.465 0.000 0.646 348 A CB -0.548 18.074 19.000 -0.630 0.000 0.806 348 A HN 0.557 nan 8.150 nan 0.000 0.448 349 I N -5.009 115.084 120.570 -0.796 0.000 3.874 349 I HA 0.241 4.567 4.170 0.261 0.000 0.331 349 I C -0.893 174.820 176.117 -0.673 0.000 1.489 349 I CA -0.269 60.394 61.300 -1.061 0.000 1.187 349 I CB -0.175 37.061 38.000 -1.274 0.000 1.150 349 I HN -0.023 nan 8.210 nan 0.000 0.412 350 D N 1.758 121.958 120.400 -0.333 0.000 2.723 350 D HA -0.152 4.645 4.640 0.261 0.000 0.236 350 D C -0.178 176.021 176.300 -0.168 0.000 1.138 350 D CA 0.863 54.766 54.000 -0.162 0.000 0.676 350 D CB -1.069 39.725 40.800 -0.010 0.000 1.069 350 D HN 0.501 nan 8.370 nan 0.000 0.430 351 L N 0.000 121.092 121.223 -0.219 0.000 2.949 351 L HA 0.000 4.496 4.340 0.261 0.000 0.249 351 L CA 0.000 54.741 54.840 -0.165 0.000 0.813 351 L CB 0.000 41.944 42.059 -0.192 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502