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 1jej_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 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 K N 4.502 124.940 120.400 0.063 0.000 2.274 2 K HA 0.855 5.177 4.320 0.003 0.000 0.262 2 K C -1.680 175.073 176.600 0.254 0.000 0.961 2 K CA -0.173 56.187 56.287 0.121 0.000 0.833 2 K CB 0.967 33.472 32.500 0.009 0.000 1.102 2 K HN 0.732 nan 8.250 nan 0.000 0.436 3 I N 2.924 123.661 120.570 0.278 0.000 2.474 3 I HA 0.595 4.767 4.170 0.003 0.000 0.294 3 I C -0.516 175.698 176.117 0.161 0.000 1.005 3 I CA -1.168 60.261 61.300 0.216 0.000 1.113 3 I CB 2.162 40.217 38.000 0.093 0.000 1.289 3 I HN 0.678 nan 8.210 nan 0.000 0.436 4 A N 6.967 129.727 122.820 -0.100 0.000 2.365 4 A HA 0.863 5.185 4.320 0.003 0.000 0.318 4 A C -1.064 176.421 177.584 -0.165 0.000 1.091 4 A CA -0.547 51.244 52.037 -0.410 0.000 0.763 4 A CB 1.559 19.904 19.000 -1.091 0.000 1.248 4 A HN 0.743 nan 8.150 nan 0.000 0.442 5 I N 2.951 123.455 120.570 -0.110 0.000 2.619 5 I HA 0.734 4.906 4.170 0.003 0.000 0.292 5 I C -1.117 174.965 176.117 -0.059 0.000 1.100 5 I CA -1.135 60.143 61.300 -0.037 0.000 1.043 5 I CB 1.606 39.616 38.000 0.018 0.000 1.239 5 I HN 0.807 nan 8.210 nan 0.000 0.420 6 I N 4.139 124.706 120.570 -0.006 0.000 3.191 6 I HA 0.557 4.729 4.170 0.003 0.000 0.313 6 I C -1.792 174.347 176.117 0.036 0.000 1.193 6 I CA -0.862 60.438 61.300 0.001 0.000 0.968 6 I CB 2.216 40.283 38.000 0.112 0.000 1.262 6 I HN 0.487 nan 8.210 nan 0.000 0.456 7 N N 3.193 121.917 118.700 0.041 0.000 2.372 7 N HA 0.322 5.064 4.740 0.003 0.000 0.291 7 N C -0.113 175.466 175.510 0.116 0.000 1.024 7 N CA -0.611 52.470 53.050 0.052 0.000 0.873 7 N CB 2.309 40.802 38.487 0.010 0.000 1.206 7 N HN 1.001 nan 8.380 nan 0.000 0.486 8 M N 2.554 122.237 119.600 0.138 0.000 2.562 8 M HA 0.146 4.627 4.480 0.003 0.000 0.257 8 M C 0.756 177.131 176.300 0.125 0.000 1.099 8 M CA 1.201 56.607 55.300 0.176 0.000 1.099 8 M CB 0.226 32.986 32.600 0.266 0.000 1.427 8 M HN 0.672 nan 8.290 nan 0.000 0.489 9 G N -0.358 108.495 108.800 0.089 0.000 4.000 9 G HA2 0.211 4.172 3.960 0.003 0.000 0.260 9 G HA3 0.211 4.172 3.960 0.003 0.000 0.260 9 G C -1.010 173.909 174.900 0.033 0.000 1.047 9 G CA -0.471 44.658 45.100 0.048 0.000 0.860 9 G HN 0.399 nan 8.290 nan 0.000 0.464 10 N N 0.203 118.926 118.700 0.038 0.000 2.235 10 N HA 0.359 5.101 4.740 0.003 0.000 0.293 10 N C -1.087 174.429 175.510 0.010 0.000 1.083 10 N CA -0.796 52.263 53.050 0.016 0.000 0.801 10 N CB 1.509 39.996 38.487 0.001 0.000 1.559 10 N HN 0.062 nan 8.380 nan 0.000 0.472 11 N N 0.229 118.927 118.700 -0.003 0.000 2.508 11 N HA 0.299 5.041 4.740 0.003 0.000 0.264 11 N C -1.428 174.041 175.510 -0.069 0.000 1.216 11 N CA -0.074 52.963 53.050 -0.022 0.000 0.943 11 N CB 0.636 39.112 38.487 -0.018 0.000 1.113 11 N HN 0.229 nan 8.380 nan 0.000 0.447 12 V N 4.821 124.668 119.914 -0.111 0.000 2.443 12 V HA 0.379 4.501 4.120 0.003 0.000 0.293 12 V C 0.577 176.567 176.094 -0.173 0.000 1.021 12 V CA -0.398 61.803 62.300 -0.165 0.000 0.848 12 V CB 0.926 32.628 31.823 -0.202 0.000 0.998 12 V HN 0.739 nan 8.190 nan 0.000 0.424 13 I N 2.403 122.873 120.570 -0.167 0.000 4.420 13 I HA 0.305 4.476 4.170 0.003 0.000 0.292 13 I C 0.598 176.656 176.117 -0.098 0.000 1.153 13 I CA 0.050 61.281 61.300 -0.116 0.000 1.315 13 I CB 0.642 38.599 38.000 -0.072 0.000 1.616 13 I HN 0.711 nan 8.210 nan 0.000 0.450 14 N N 0.645 119.233 118.700 -0.187 0.000 3.662 14 N HA 0.275 5.017 4.740 0.003 0.000 0.343 14 N C -0.610 174.595 175.510 -0.509 0.000 1.583 14 N CA -0.596 52.289 53.050 -0.274 0.000 0.710 14 N CB 0.133 38.649 38.487 0.048 0.000 2.746 14 N HN -0.090 nan 8.380 nan 0.000 0.577 15 F N 0.120 120.019 119.950 -0.085 0.000 2.730 15 F HA 0.494 5.023 4.527 0.003 0.000 0.295 15 F C 1.340 177.125 175.800 -0.024 0.000 1.143 15 F CA -0.499 57.452 58.000 -0.082 0.000 1.367 15 F CB 0.296 39.255 39.000 -0.068 0.000 0.970 15 F HN 0.166 nan 8.300 nan 0.000 0.514 16 K N 0.258 120.708 120.400 0.083 0.000 2.366 16 K HA 0.067 4.389 4.320 0.003 0.000 0.198 16 K C 0.931 177.558 176.600 0.046 0.000 1.044 16 K CA 0.620 56.947 56.287 0.066 0.000 0.973 16 K CB -0.231 32.291 32.500 0.037 0.000 0.767 16 K HN 0.361 nan 8.250 nan 0.000 0.475 17 T N -3.706 110.861 114.554 0.023 0.000 2.906 17 T HA 0.347 4.699 4.350 0.003 0.000 0.295 17 T C 1.329 176.051 174.700 0.035 0.000 1.075 17 T CA -0.877 61.236 62.100 0.021 0.000 1.005 17 T CB 1.891 70.756 68.868 -0.006 0.000 1.136 17 T HN -0.249 nan 8.240 nan 0.000 0.498 18 V N 2.052 121.999 119.914 0.055 0.000 2.261 18 V HA -0.034 4.088 4.120 0.003 0.000 0.246 18 V C -0.274 175.859 176.094 0.065 0.000 1.047 18 V CA 1.707 64.058 62.300 0.085 0.000 1.015 18 V CB -1.577 30.300 31.823 0.090 0.000 0.642 18 V HN 0.816 nan 8.190 nan 0.000 0.446 19 P HA -0.141 nan 4.420 nan 0.000 0.218 19 P C 1.963 179.239 177.300 -0.039 0.000 1.149 19 P CA 1.878 64.987 63.100 0.016 0.000 0.817 19 P CB -0.029 31.679 31.700 0.014 0.000 0.785 20 S N -0.643 115.008 115.700 -0.082 0.000 2.383 20 S HA -0.072 4.399 4.470 0.003 0.000 0.227 20 S C 2.130 176.550 174.600 -0.300 0.000 1.026 20 S CA 1.403 59.494 58.200 -0.182 0.000 0.981 20 S CB -0.768 62.316 63.200 -0.193 0.000 0.818 20 S HN 0.078 nan 8.310 nan 0.000 0.472 21 S N 0.964 116.533 115.700 -0.219 0.000 2.368 21 S HA -0.080 4.392 4.470 0.003 0.000 0.224 21 S C 1.842 176.358 174.600 -0.140 0.000 1.029 21 S CA 1.191 59.230 58.200 -0.269 0.000 0.988 21 S CB -0.425 62.859 63.200 0.139 0.000 0.838 21 S HN 0.668 nan 8.310 nan 0.000 0.462 22 E N 0.698 120.937 120.200 0.065 0.000 2.051 22 E HA -0.155 4.197 4.350 0.003 0.000 0.192 22 E C 1.862 178.446 176.600 -0.027 0.000 0.991 22 E CA 1.509 58.000 56.400 0.152 0.000 0.799 22 E CB -0.151 29.639 29.700 0.150 0.000 0.748 22 E HN 0.398 nan 8.360 nan 0.000 0.449 23 T N 1.313 115.811 114.554 -0.093 0.000 2.720 23 T HA -0.145 4.207 4.350 0.003 0.000 0.268 23 T C 1.916 176.530 174.700 -0.143 0.000 1.037 23 T CA 1.380 63.410 62.100 -0.118 0.000 1.144 23 T CB -0.187 68.603 68.868 -0.130 0.000 0.864 23 T HN 0.189 nan 8.240 nan 0.000 0.444 24 I N -0.270 120.123 120.570 -0.296 0.000 2.226 24 I HA -0.167 4.005 4.170 0.003 0.000 0.245 24 I C 2.130 178.182 176.117 -0.108 0.000 1.100 24 I CA 1.359 62.450 61.300 -0.350 0.000 1.374 24 I CB -0.347 37.121 38.000 -0.887 0.000 1.057 24 I HN 0.221 nan 8.210 nan 0.000 0.413 25 Y N 0.649 120.956 120.300 0.012 0.000 2.224 25 Y HA -0.189 4.363 4.550 0.003 0.000 0.289 25 Y C 2.372 178.238 175.900 -0.057 0.000 1.146 25 Y CA 1.090 59.241 58.100 0.085 0.000 1.182 25 Y CB -0.742 37.861 38.460 0.238 0.000 0.983 25 Y HN 0.091 nan 8.280 nan 0.000 0.524 26 L N -1.539 119.628 121.223 -0.093 0.000 2.046 26 L HA -0.242 4.100 4.340 0.003 0.000 0.208 26 L C 2.384 179.218 176.870 -0.060 0.000 1.077 26 L CA 1.500 56.210 54.840 -0.217 0.000 0.747 26 L CB -0.696 41.213 42.059 -0.249 0.000 0.896 26 L HN 0.240 nan 8.230 nan 0.000 0.432 27 F N 1.001 120.885 119.950 -0.111 0.000 2.126 27 F HA -0.249 4.280 4.527 0.003 0.000 0.299 27 F C 2.403 178.195 175.800 -0.014 0.000 1.096 27 F CA 1.663 59.622 58.000 -0.068 0.000 1.255 27 F CB -0.211 38.740 39.000 -0.082 0.000 0.997 27 F HN -0.150 nan 8.300 nan 0.000 0.479 28 K N 0.062 120.346 120.400 -0.192 0.000 2.026 28 K HA -0.156 4.166 4.320 0.003 0.000 0.208 28 K C 2.174 178.679 176.600 -0.159 0.000 1.048 28 K CA 1.560 57.709 56.287 -0.229 0.000 0.929 28 K CB -0.796 31.777 32.500 0.122 0.000 0.713 28 K HN 0.295 nan 8.250 nan 0.000 0.439 29 V N 1.524 121.417 119.914 -0.035 0.000 2.626 29 V HA -0.179 3.943 4.120 0.003 0.000 0.252 29 V C 1.826 177.871 176.094 -0.082 0.000 1.067 29 V CA 1.406 63.717 62.300 0.018 0.000 1.081 29 V CB -0.198 31.723 31.823 0.164 0.000 0.686 29 V HN 0.269 nan 8.190 nan 0.000 0.468 30 I N -0.541 119.916 120.570 -0.189 0.000 2.353 30 I HA -0.151 4.021 4.170 0.003 0.000 0.248 30 I C 2.497 178.512 176.117 -0.170 0.000 1.119 30 I CA 1.530 62.707 61.300 -0.205 0.000 1.417 30 I CB -0.296 37.603 38.000 -0.169 0.000 1.078 30 I HN 0.263 nan 8.210 nan 0.000 0.421 31 S N 0.363 115.899 115.700 -0.274 0.000 2.368 31 S HA -0.157 4.315 4.470 0.003 0.000 0.224 31 S C 1.713 176.234 174.600 -0.131 0.000 1.029 31 S CA 1.082 59.134 58.200 -0.247 0.000 0.988 31 S CB -0.287 62.654 63.200 -0.432 0.000 0.838 31 S HN 0.459 nan 8.310 nan 0.000 0.462 32 E N 0.605 120.741 120.200 -0.106 0.000 2.472 32 E HA 0.019 4.371 4.350 0.003 0.000 0.200 32 E C 1.560 178.149 176.600 -0.018 0.000 1.046 32 E CA 0.389 56.765 56.400 -0.040 0.000 0.871 32 E CB -0.183 29.513 29.700 -0.008 0.000 0.806 32 E HN 0.460 nan 8.360 nan 0.000 0.533 33 M N -0.717 118.864 119.600 -0.032 0.000 2.556 33 M HA 0.041 4.523 4.480 0.003 0.000 0.245 33 M C 0.899 177.188 176.300 -0.017 0.000 1.128 33 M CA 0.665 55.956 55.300 -0.016 0.000 1.069 33 M CB 0.615 33.195 32.600 -0.034 0.000 1.469 33 M HN 0.274 nan 8.290 nan 0.000 0.494 34 G N 1.098 109.882 108.800 -0.026 0.000 2.141 34 G HA2 -0.204 3.758 3.960 0.003 0.000 0.231 34 G HA3 -0.204 3.758 3.960 0.003 0.000 0.231 34 G C -0.163 174.728 174.900 -0.017 0.000 0.984 34 G CA -0.251 44.838 45.100 -0.018 0.000 0.660 34 G HN 0.406 nan 8.290 nan 0.000 0.525 35 L N 0.250 121.459 121.223 -0.024 0.000 2.343 35 L HA 0.436 4.778 4.340 0.003 0.000 0.275 35 L C 0.693 177.563 176.870 -0.000 0.000 1.056 35 L CA -0.862 53.973 54.840 -0.009 0.000 0.804 35 L CB 1.562 43.619 42.059 -0.003 0.000 1.203 35 L HN 0.271 nan 8.230 nan 0.000 0.440 36 N N 1.815 120.534 118.700 0.030 0.000 2.437 36 N HA 0.385 5.126 4.740 0.003 0.000 0.243 36 N C -1.374 174.203 175.510 0.112 0.000 1.041 36 N CA -0.304 52.784 53.050 0.063 0.000 0.940 36 N CB 1.308 39.833 38.487 0.064 0.000 1.133 36 N HN 0.362 nan 8.380 nan 0.000 0.506 37 V N 2.923 122.923 119.914 0.143 0.000 2.876 37 V HA 0.503 4.625 4.120 0.003 0.000 0.312 37 V C -1.521 174.776 176.094 0.337 0.000 1.085 37 V CA -0.655 61.772 62.300 0.212 0.000 0.945 37 V CB 2.226 34.141 31.823 0.154 0.000 1.017 37 V HN 0.636 nan 8.190 nan 0.000 0.428 38 D N 4.442 124.991 120.400 0.247 0.000 2.457 38 D HA 0.551 5.193 4.640 0.003 0.000 0.240 38 D C -0.619 175.659 176.300 -0.036 0.000 1.041 38 D CA -0.057 54.026 54.000 0.139 0.000 0.861 38 D CB 2.529 43.423 40.800 0.157 0.000 1.394 38 D HN 0.528 nan 8.370 nan 0.000 0.473 39 I N 1.871 122.317 120.570 -0.207 0.000 2.392 39 I HA 0.291 4.462 4.170 0.003 0.000 0.295 39 I C -0.290 175.635 176.117 -0.320 0.000 0.985 39 I CA -0.721 60.414 61.300 -0.276 0.000 1.221 39 I CB 1.233 38.989 38.000 -0.407 0.000 1.366 39 I HN 0.057 nan 8.210 nan 0.000 0.467 40 I N 4.896 125.231 120.570 -0.392 0.000 2.406 40 I HA 0.485 4.657 4.170 0.003 0.000 0.290 40 I C 0.049 175.590 176.117 -0.959 0.000 0.999 40 I CA -0.088 60.829 61.300 -0.639 0.000 1.124 40 I CB 1.166 38.745 38.000 -0.703 0.000 1.289 40 I HN 0.543 nan 8.210 nan 0.000 0.441 41 S N 4.126 119.179 115.700 -1.078 0.000 2.880 41 S HA 0.597 5.069 4.470 0.003 0.000 0.308 41 S C 0.985 175.069 174.600 -0.860 0.000 1.195 41 S CA -0.570 57.033 58.200 -0.996 0.000 0.866 41 S CB 1.010 63.948 63.200 -0.437 0.000 1.254 41 S HN 0.537 nan 8.310 nan 0.000 0.571 42 L N 0.561 121.612 121.223 -0.287 0.000 2.131 42 L HA 0.109 4.451 4.340 0.003 0.000 0.210 42 L C 0.530 177.352 176.870 -0.080 0.000 1.092 42 L CA 1.281 56.099 54.840 -0.037 0.000 0.759 42 L CB -0.360 41.726 42.059 0.046 0.000 0.903 42 L HN 0.402 nan 8.230 nan 0.000 0.435 43 K N -1.015 119.304 120.400 -0.135 0.000 2.509 43 K HA 0.321 4.643 4.320 0.003 0.000 0.266 43 K C -0.825 175.697 176.600 -0.130 0.000 0.987 43 K CA -0.966 55.260 56.287 -0.102 0.000 0.868 43 K CB 1.515 33.977 32.500 -0.063 0.000 1.421 43 K HN -0.162 nan 8.250 nan 0.000 0.444 44 N N 0.295 118.936 118.700 -0.099 0.000 2.482 44 N HA 0.386 5.128 4.740 0.003 0.000 0.260 44 N C -0.142 175.309 175.510 -0.099 0.000 1.236 44 N CA 0.378 53.367 53.050 -0.102 0.000 0.938 44 N CB 1.415 39.858 38.487 -0.073 0.000 1.128 44 N HN 0.778 nan 8.380 nan 0.000 0.448 45 G N -1.268 107.463 108.800 -0.115 0.000 2.488 45 G HA2 0.195 4.157 3.960 0.003 0.000 0.301 45 G HA3 0.195 4.157 3.960 0.003 0.000 0.301 45 G C 0.564 175.360 174.900 -0.174 0.000 1.339 45 G CA -0.580 44.449 45.100 -0.118 0.000 0.803 45 G HN 0.225 nan 8.290 nan 0.000 0.482 46 V N -0.481 119.287 119.914 -0.243 0.000 2.469 46 V HA -0.123 3.999 4.120 0.003 0.000 0.251 46 V C 1.676 177.404 176.094 -0.610 0.000 1.064 46 V CA 1.889 63.918 62.300 -0.453 0.000 1.066 46 V CB -0.785 30.653 31.823 -0.642 0.000 0.667 46 V HN 0.584 nan 8.190 nan 0.000 0.461 47 Y N -0.232 119.947 120.300 -0.201 0.000 2.557 47 Y HA 0.350 4.902 4.550 0.003 0.000 0.247 47 Y C 0.948 176.590 175.900 -0.430 0.000 1.164 47 Y CA 0.049 57.938 58.100 -0.352 0.000 1.218 47 Y CB 0.306 38.516 38.460 -0.417 0.000 1.210 47 Y HN 0.358 nan 8.280 nan 0.000 0.529 48 T N -2.611 111.821 114.554 -0.202 0.000 2.864 48 T HA 0.661 5.013 4.350 0.003 0.000 0.299 48 T C -0.918 173.665 174.700 -0.195 0.000 1.166 48 T CA -1.085 60.873 62.100 -0.236 0.000 1.007 48 T CB 3.029 71.748 68.868 -0.250 0.000 1.219 48 T HN -0.082 nan 8.240 nan 0.000 0.506 49 K N 0.290 120.559 120.400 -0.217 0.000 2.350 49 K HA 0.705 5.027 4.320 0.003 0.000 0.241 49 K C -0.626 175.819 176.600 -0.258 0.000 0.994 49 K CA -0.950 55.236 56.287 -0.169 0.000 0.839 49 K CB 2.194 34.638 32.500 -0.094 0.000 1.244 49 K HN 0.633 nan 8.250 nan 0.000 0.443 50 S N 0.620 116.208 115.700 -0.186 0.000 2.525 50 S HA 0.220 4.692 4.470 0.003 0.000 0.278 50 S C 0.829 175.328 174.600 -0.169 0.000 1.234 50 S CA -0.540 57.535 58.200 -0.208 0.000 1.058 50 S CB 0.209 63.361 63.200 -0.080 0.000 0.983 50 S HN 0.492 nan 8.310 nan 0.000 0.495 51 F N 2.589 122.426 119.950 -0.189 0.000 2.063 51 F HA -0.148 4.381 4.527 0.003 0.000 0.298 51 F C 2.249 178.048 175.800 -0.002 0.000 1.109 51 F CA 1.684 59.535 58.000 -0.250 0.000 1.212 51 F CB -0.590 38.263 39.000 -0.245 0.000 0.973 51 F HN 0.567 nan 8.300 nan 0.000 0.480 52 D N -0.100 120.433 120.400 0.221 0.000 2.228 52 D HA -0.174 4.468 4.640 0.003 0.000 0.203 52 D C 1.337 177.719 176.300 0.137 0.000 0.988 52 D CA 1.353 55.450 54.000 0.161 0.000 0.864 52 D CB -0.412 40.453 40.800 0.108 0.000 0.928 52 D HN 0.472 nan 8.370 nan 0.000 0.469 53 E N -0.029 120.238 120.200 0.113 0.000 2.437 53 E HA 0.141 4.493 4.350 0.003 0.000 0.195 53 E C -0.129 176.551 176.600 0.132 0.000 1.029 53 E CA -0.235 56.223 56.400 0.097 0.000 0.948 53 E CB 0.903 30.633 29.700 0.051 0.000 1.082 53 E HN 0.088 nan 8.360 nan 0.000 0.456 54 V N -2.681 117.363 119.914 0.216 0.000 3.007 54 V HA 0.453 4.575 4.120 0.003 0.000 0.311 54 V C -1.021 175.279 176.094 0.343 0.000 1.120 54 V CA -1.293 61.180 62.300 0.287 0.000 0.980 54 V CB 2.340 34.401 31.823 0.397 0.000 1.033 54 V HN -0.159 nan 8.190 nan 0.000 0.429 55 D N 2.004 122.566 120.400 0.269 0.000 2.412 55 D HA 0.264 4.906 4.640 0.003 0.000 0.224 55 D C 0.785 177.235 176.300 0.250 0.000 1.093 55 D CA -0.004 54.118 54.000 0.202 0.000 0.850 55 D CB 1.804 42.666 40.800 0.104 0.000 1.046 55 D HN 0.537 nan 8.370 nan 0.000 0.507 56 V N 4.744 124.745 119.914 0.146 0.000 2.794 56 V HA -0.179 3.943 4.120 0.003 0.000 0.260 56 V C 1.101 177.353 176.094 0.264 0.000 1.103 56 V CA 1.495 63.770 62.300 -0.042 0.000 1.125 56 V CB -0.355 30.943 31.823 -0.875 0.000 0.702 56 V HN 0.507 nan 8.190 nan 0.000 0.494 57 N N 0.090 118.909 118.700 0.197 0.000 2.314 57 N HA 0.031 4.773 4.740 0.003 0.000 0.200 57 N C 0.663 176.242 175.510 0.114 0.000 1.135 57 N CA 0.414 53.575 53.050 0.186 0.000 0.835 57 N CB 0.246 38.761 38.487 0.047 0.000 0.989 57 N HN 0.558 nan 8.380 nan 0.000 0.478 58 D N -0.452 119.982 120.400 0.056 0.000 2.333 58 D HA -0.012 4.630 4.640 0.003 0.000 0.208 58 D C -0.019 176.149 176.300 -0.221 0.000 0.984 58 D CA 0.434 54.353 54.000 -0.134 0.000 0.873 58 D CB 0.263 40.893 40.800 -0.282 0.000 0.935 58 D HN 0.224 nan 8.370 nan 0.000 0.521 59 Y N 1.293 121.673 120.300 0.133 0.000 2.310 59 Y HA 0.125 4.677 4.550 0.003 0.000 0.326 59 Y C 1.540 177.552 175.900 0.186 0.000 1.151 59 Y CA -0.472 57.705 58.100 0.130 0.000 1.195 59 Y CB 1.059 39.570 38.460 0.085 0.000 1.210 59 Y HN -0.223 nan 8.280 nan 0.000 0.483 60 D N 1.667 122.227 120.400 0.267 0.000 2.289 60 D HA 0.002 4.644 4.640 0.003 0.000 0.207 60 D C 0.242 176.707 176.300 0.275 0.000 0.966 60 D CA 1.082 55.209 54.000 0.212 0.000 0.868 60 D CB 0.461 41.329 40.800 0.114 0.000 0.943 60 D HN 0.378 nan 8.370 nan 0.000 0.514 61 R N 0.470 121.128 120.500 0.263 0.000 2.604 61 R HA 0.425 4.767 4.340 0.003 0.000 0.281 61 R C -1.229 175.128 176.300 0.094 0.000 1.020 61 R CA -0.841 55.399 56.100 0.234 0.000 0.899 61 R CB 2.055 32.379 30.300 0.040 0.000 1.205 61 R HN -0.034 nan 8.270 nan 0.000 0.450 62 L N 3.775 125.018 121.223 0.033 0.000 2.316 62 L HA 0.564 4.906 4.340 0.003 0.000 0.280 62 L C -0.921 175.984 176.870 0.059 0.000 1.006 62 L CA -0.269 54.461 54.840 -0.183 0.000 0.836 62 L CB 1.003 42.640 42.059 -0.703 0.000 1.221 62 L HN 0.573 nan 8.230 nan 0.000 0.418 63 I N 5.467 126.064 120.570 0.044 0.000 2.392 63 I HA 0.479 4.650 4.170 0.003 0.000 0.295 63 I C -0.696 175.470 176.117 0.081 0.000 0.985 63 I CA -0.868 60.492 61.300 0.101 0.000 1.221 63 I CB 1.822 39.862 38.000 0.067 0.000 1.366 63 I HN 0.276 nan 8.210 nan 0.000 0.467 64 V N 6.880 126.858 119.914 0.106 0.000 2.483 64 V HA 0.284 4.406 4.120 0.003 0.000 0.297 64 V C -0.034 176.050 176.094 -0.015 0.000 1.027 64 V CA -0.742 61.617 62.300 0.098 0.000 0.855 64 V CB 2.011 33.961 31.823 0.211 0.000 0.995 64 V HN 0.375 nan 8.190 nan 0.000 0.424 65 V N 5.955 125.859 119.914 -0.016 0.000 2.530 65 V HA 0.191 4.313 4.120 0.003 0.000 0.282 65 V C 0.761 176.787 176.094 -0.113 0.000 1.048 65 V CA -0.483 61.776 62.300 -0.068 0.000 0.997 65 V CB 1.070 32.885 31.823 -0.013 0.000 0.987 65 V HN 1.079 nan 8.190 nan 0.000 0.477 66 N N 3.698 122.252 118.700 -0.244 0.000 2.416 66 N HA 0.361 5.103 4.740 0.003 0.000 0.246 66 N C -0.222 175.342 175.510 0.091 0.000 1.260 66 N CA -0.143 52.830 53.050 -0.128 0.000 0.897 66 N CB 0.784 39.267 38.487 -0.007 0.000 1.110 66 N HN 0.767 nan 8.380 nan 0.000 0.439 67 S N -0.201 115.612 115.700 0.189 0.000 2.636 67 S HA 0.277 4.749 4.470 0.003 0.000 0.266 67 S C -0.936 173.741 174.600 0.128 0.000 1.147 67 S CA -1.123 57.155 58.200 0.129 0.000 0.815 67 S CB 1.088 64.343 63.200 0.091 0.000 1.119 67 S HN 0.683 nan 8.310 nan 0.000 0.470 68 S N -0.140 115.597 115.700 0.062 0.000 2.632 68 S HA 0.653 5.125 4.470 0.003 0.000 0.271 68 S C 0.391 174.968 174.600 -0.039 0.000 1.260 68 S CA -0.603 57.608 58.200 0.018 0.000 1.010 68 S CB -0.033 63.167 63.200 0.001 0.000 0.965 68 S HN 1.190 nan 8.310 nan 0.000 0.534 69 I N 0.780 121.287 120.570 -0.104 0.000 3.083 69 I HA 0.503 4.675 4.170 0.003 0.000 0.336 69 I C -0.606 175.261 176.117 -0.417 0.000 1.497 69 I CA -0.872 60.288 61.300 -0.232 0.000 0.936 69 I CB 0.057 37.947 38.000 -0.183 0.000 1.671 69 I HN 0.220 nan 8.210 nan 0.000 0.535 70 N N 1.653 120.165 118.700 -0.313 0.000 2.508 70 N HA 0.422 5.163 4.740 0.003 0.000 0.285 70 N C -1.152 174.138 175.510 -0.368 0.000 1.144 70 N CA -0.108 52.778 53.050 -0.273 0.000 0.978 70 N CB 1.283 39.735 38.487 -0.059 0.000 1.180 70 N HN 0.154 nan 8.380 nan 0.000 0.484 71 F N 1.469 121.502 119.950 0.138 0.000 2.334 71 F HA 0.265 4.794 4.527 0.003 0.000 0.367 71 F C 0.428 176.342 175.800 0.190 0.000 1.115 71 F CA -0.934 57.175 58.000 0.182 0.000 1.116 71 F CB 0.109 39.265 39.000 0.261 0.000 1.230 71 F HN 0.318 nan 8.300 nan 0.000 0.484 72 F N 2.982 123.039 119.950 0.178 0.000 2.578 72 F HA 0.400 4.929 4.527 0.003 0.000 0.381 72 F C 1.244 177.124 175.800 0.134 0.000 1.069 72 F CA 0.459 58.531 58.000 0.120 0.000 1.231 72 F CB 0.496 39.541 39.000 0.074 0.000 1.086 72 F HN 0.766 nan 8.300 nan 0.000 0.564 73 G N 3.624 112.053 108.800 -0.618 0.000 2.187 73 G HA2 -0.120 3.841 3.960 0.003 0.000 0.261 73 G HA3 -0.120 3.841 3.960 0.003 0.000 0.261 73 G C 1.153 175.994 174.900 -0.099 0.000 1.000 73 G CA 0.671 45.483 45.100 -0.479 0.000 0.718 73 G HN 2.243 nan 8.290 nan 0.000 0.519 74 G N -1.635 107.197 108.800 0.054 0.000 2.175 74 G HA2 -0.289 3.673 3.960 0.003 0.000 0.265 74 G HA3 -0.289 3.673 3.960 0.003 0.000 0.265 74 G C 0.389 175.494 174.900 0.342 0.000 0.979 74 G CA 1.581 46.801 45.100 0.201 0.000 0.663 74 G HN 1.060 nan 8.290 nan 0.000 0.533 75 K N 0.498 121.019 120.400 0.201 0.000 2.095 75 K HA 0.585 4.907 4.320 0.003 0.000 0.252 75 K C -2.397 174.080 176.600 -0.206 0.000 0.977 75 K CA -2.181 54.103 56.287 -0.004 0.000 0.900 75 K CB 0.996 33.473 32.500 -0.038 0.000 1.060 75 K HN -0.040 nan 8.250 nan 0.000 0.449 76 P HA -0.036 nan 4.420 nan 0.000 0.268 76 P C -1.030 176.148 177.300 -0.204 0.000 1.205 76 P CA -0.002 62.503 63.100 -0.990 0.000 0.771 76 P CB 0.396 31.398 31.700 -1.165 0.000 0.858 77 N N 3.801 122.569 118.700 0.113 0.000 2.564 77 N HA 0.088 4.830 4.740 0.003 0.000 0.248 77 N C 0.831 176.424 175.510 0.138 0.000 0.986 77 N CA -0.286 52.883 53.050 0.199 0.000 0.921 77 N CB 0.496 39.162 38.487 0.298 0.000 1.136 77 N HN 0.105 nan 8.380 nan 0.000 0.509 78 L N 2.571 123.834 121.223 0.067 0.000 2.043 78 L HA -0.173 4.169 4.340 0.003 0.000 0.212 78 L C 2.379 179.302 176.870 0.089 0.000 1.075 78 L CA 1.758 56.641 54.840 0.073 0.000 0.752 78 L CB -1.733 40.364 42.059 0.064 0.000 0.891 78 L HN 0.603 nan 8.230 nan 0.000 0.432 79 A N 0.149 123.026 122.820 0.095 0.000 1.873 79 A HA -0.230 4.091 4.320 0.003 0.000 0.218 79 A C 2.330 179.969 177.584 0.093 0.000 1.193 79 A CA 1.952 54.055 52.037 0.111 0.000 0.629 79 A CB -0.609 18.439 19.000 0.080 0.000 0.826 79 A HN 0.369 nan 8.150 nan 0.000 0.447 80 I N -0.627 119.991 120.570 0.080 0.000 2.110 80 I HA -0.256 3.916 4.170 0.003 0.000 0.236 80 I C 2.485 178.647 176.117 0.074 0.000 1.068 80 I CA 1.329 62.670 61.300 0.067 0.000 1.333 80 I CB -0.528 37.482 38.000 0.016 0.000 1.054 80 I HN 0.288 nan 8.210 nan 0.000 0.402 81 L N 0.143 121.428 121.223 0.102 0.000 1.990 81 L HA -0.266 4.076 4.340 0.003 0.000 0.213 81 L C 2.707 179.566 176.870 -0.017 0.000 1.072 81 L CA 1.599 56.450 54.840 0.019 0.000 0.755 81 L CB -0.691 41.318 42.059 -0.084 0.000 0.889 81 L HN 0.199 nan 8.230 nan 0.000 0.432 82 S N -0.450 115.212 115.700 -0.064 0.000 2.382 82 S HA -0.153 4.319 4.470 0.003 0.000 0.228 82 S C 2.168 176.384 174.600 -0.640 0.000 1.027 82 S CA 1.122 59.148 58.200 -0.290 0.000 0.991 82 S CB -0.336 62.705 63.200 -0.263 0.000 0.823 82 S HN 0.505 nan 8.310 nan 0.000 0.469 83 A N 1.467 124.031 122.820 -0.427 0.000 1.898 83 A HA -0.130 4.192 4.320 0.003 0.000 0.216 83 A C 2.127 179.695 177.584 -0.026 0.000 1.181 83 A CA 1.134 53.011 52.037 -0.266 0.000 0.620 83 A CB -0.510 18.530 19.000 0.067 0.000 0.819 83 A HN 0.486 nan 8.150 nan 0.000 0.442 84 Q N -0.436 119.382 119.800 0.030 0.000 2.172 84 Q HA -0.126 4.216 4.340 0.003 0.000 0.200 84 Q C 1.957 178.010 176.000 0.090 0.000 0.964 84 Q CA 1.324 57.192 55.803 0.109 0.000 0.855 84 Q CB -0.165 28.650 28.738 0.127 0.000 0.918 84 Q HN 0.659 nan 8.270 nan 0.000 0.444 85 K N 0.042 120.468 120.400 0.044 0.000 2.057 85 K HA -0.136 4.186 4.320 0.003 0.000 0.207 85 K C 1.840 178.498 176.600 0.096 0.000 1.049 85 K CA 1.023 57.350 56.287 0.066 0.000 0.931 85 K CB -0.157 32.382 32.500 0.065 0.000 0.714 85 K HN 0.048 nan 8.250 nan 0.000 0.440 86 F N 1.523 121.394 119.950 -0.133 0.000 2.102 86 F HA -0.149 4.379 4.527 0.003 0.000 0.298 86 F C 2.065 177.889 175.800 0.040 0.000 1.105 86 F CA 1.526 59.489 58.000 -0.061 0.000 1.239 86 F CB -0.134 38.776 39.000 -0.150 0.000 0.991 86 F HN -0.076 nan 8.300 nan 0.000 0.474 87 M N -0.479 119.215 119.600 0.157 0.000 2.213 87 M HA -0.159 4.322 4.480 0.003 0.000 0.263 87 M C 2.304 178.654 176.300 0.084 0.000 1.062 87 M CA 1.574 56.935 55.300 0.101 0.000 1.105 87 M CB -0.610 32.084 32.600 0.157 0.000 1.385 87 M HN 0.238 nan 8.290 nan 0.000 0.417 88 A N 0.109 122.973 122.820 0.074 0.000 1.968 88 A HA -0.150 4.172 4.320 0.003 0.000 0.217 88 A C 2.079 179.675 177.584 0.020 0.000 1.169 88 A CA 1.600 53.664 52.037 0.047 0.000 0.638 88 A CB -0.441 18.582 19.000 0.039 0.000 0.812 88 A HN 0.405 nan 8.150 nan 0.000 0.446 89 K N -1.858 118.548 120.400 0.011 0.000 2.432 89 K HA -0.020 4.301 4.320 0.003 0.000 0.196 89 K C 0.005 176.606 176.600 0.002 0.000 1.038 89 K CA -0.062 56.219 56.287 -0.009 0.000 0.986 89 K CB -0.250 32.240 32.500 -0.016 0.000 0.782 89 K HN 0.364 nan 8.250 nan 0.000 0.485 90 Y N 1.317 121.526 120.300 -0.152 0.000 2.359 90 Y HA 0.113 4.665 4.550 0.003 0.000 0.330 90 Y C 0.205 176.049 175.900 -0.093 0.000 1.143 90 Y CA -0.197 57.818 58.100 -0.142 0.000 1.318 90 Y CB 1.041 39.410 38.460 -0.152 0.000 1.234 90 Y HN -0.143 nan 8.280 nan 0.000 0.522 91 K N 3.274 123.339 120.400 -0.558 0.000 2.455 91 K HA 0.291 4.613 4.320 0.003 0.000 0.206 91 K C -0.433 175.869 176.600 -0.498 0.000 1.027 91 K CA 0.090 56.132 56.287 -0.408 0.000 1.113 91 K CB 0.485 32.827 32.500 -0.264 0.000 0.850 91 K HN 0.491 nan 8.250 nan 0.000 0.503 92 S N 0.415 115.616 115.700 -0.832 0.000 2.810 92 S HA 0.342 4.814 4.470 0.003 0.000 0.315 92 S C -0.429 174.046 174.600 -0.208 0.000 1.138 92 S CA -0.747 57.162 58.200 -0.486 0.000 0.889 92 S CB 2.108 65.028 63.200 -0.467 0.000 1.236 92 S HN 0.090 nan 8.310 nan 0.000 0.548 93 K N 1.245 121.574 120.400 -0.118 0.000 2.451 93 K HA 0.234 4.556 4.320 0.003 0.000 0.280 93 K C -0.964 175.510 176.600 -0.210 0.000 1.020 93 K CA 0.211 56.373 56.287 -0.208 0.000 1.008 93 K CB 0.020 32.324 32.500 -0.326 0.000 0.917 93 K HN 0.406 nan 8.250 nan 0.000 0.478 94 I N 4.873 125.273 120.570 -0.284 0.000 2.385 94 I HA 0.150 4.322 4.170 0.003 0.000 0.294 94 I C -0.767 175.080 176.117 -0.450 0.000 0.988 94 I CA -0.919 60.244 61.300 -0.228 0.000 1.265 94 I CB 0.900 38.820 38.000 -0.133 0.000 1.388 94 I HN 0.549 nan 8.210 nan 0.000 0.480 95 Y N 5.399 125.683 120.300 -0.027 0.000 2.342 95 Y HA 0.275 4.827 4.550 0.003 0.000 0.338 95 Y C -0.493 175.442 175.900 0.058 0.000 0.965 95 Y CA -0.555 57.528 58.100 -0.027 0.000 1.159 95 Y CB 0.769 39.188 38.460 -0.068 0.000 1.157 95 Y HN 0.369 nan 8.280 nan 0.000 0.486 96 Y N 4.701 125.014 120.300 0.022 0.000 2.434 96 Y HA 0.428 4.980 4.550 0.003 0.000 0.341 96 Y C -0.616 175.392 175.900 0.181 0.000 0.965 96 Y CA -1.056 57.090 58.100 0.077 0.000 1.205 96 Y CB 0.484 38.940 38.460 -0.006 0.000 1.121 96 Y HN 0.522 nan 8.280 nan 0.000 0.507 97 L N 7.570 128.769 121.223 -0.040 0.000 2.407 97 L HA 0.098 4.440 4.340 0.003 0.000 0.282 97 L C -0.594 176.329 176.870 0.088 0.000 1.110 97 L CA -0.102 54.789 54.840 0.086 0.000 0.863 97 L CB -0.161 41.950 42.059 0.086 0.000 1.207 97 L HN 0.575 nan 8.230 nan 0.000 0.454 98 F N 3.718 123.762 119.950 0.157 0.000 2.334 98 F HA 0.206 4.735 4.527 0.003 0.000 0.365 98 F C 1.243 177.295 175.800 0.419 0.000 1.124 98 F CA -0.910 57.284 58.000 0.324 0.000 1.166 98 F CB 0.785 40.093 39.000 0.514 0.000 1.355 98 F HN 0.474 nan 8.300 nan 0.000 0.532 99 T N -0.170 114.524 114.554 0.233 0.000 3.069 99 T HA 0.184 4.535 4.350 0.003 0.000 0.252 99 T C -0.179 174.600 174.700 0.131 0.000 1.053 99 T CA -0.074 62.196 62.100 0.283 0.000 0.964 99 T CB -0.143 68.880 68.868 0.258 0.000 1.005 99 T HN 0.422 nan 8.240 nan 0.000 0.532 100 D N 0.011 120.291 120.400 -0.201 0.000 2.890 100 D HA 0.257 4.899 4.640 0.003 0.000 0.233 100 D C 0.628 176.586 176.300 -0.570 0.000 1.306 100 D CA -0.805 52.940 54.000 -0.425 0.000 0.929 100 D CB 1.679 42.394 40.800 -0.142 0.000 1.512 100 D HN -0.070 nan 8.370 nan 0.000 0.568 101 I N 4.025 124.168 120.570 -0.711 0.000 2.300 101 I HA -0.203 3.969 4.170 0.003 0.000 0.252 101 I C 1.933 178.078 176.117 0.047 0.000 1.119 101 I CA 1.656 62.809 61.300 -0.246 0.000 1.384 101 I CB 0.034 37.895 38.000 -0.233 0.000 1.062 101 I HN 0.429 nan 8.210 nan 0.000 0.426 102 R N -0.437 120.030 120.500 -0.055 0.000 2.276 102 R HA 0.125 4.466 4.340 0.003 0.000 0.203 102 R C 0.495 176.866 176.300 0.118 0.000 1.017 102 R CA 0.484 56.598 56.100 0.023 0.000 1.010 102 R CB -0.159 30.117 30.300 -0.040 0.000 0.900 102 R HN 0.302 nan 8.270 nan 0.000 0.469 103 L N 1.811 123.167 121.223 0.221 0.000 2.959 103 L HA 0.361 4.703 4.340 0.003 0.000 0.236 103 L C -2.416 174.816 176.870 0.602 0.000 1.296 103 L CA -2.005 53.028 54.840 0.321 0.000 1.047 103 L CB 0.370 42.584 42.059 0.259 0.000 1.395 103 L HN -0.218 nan 8.230 nan 0.000 0.492 104 P HA 0.042 nan 4.420 nan 0.000 0.276 104 P C -0.265 177.069 177.300 0.057 0.000 1.244 104 P CA -0.428 62.709 63.100 0.061 0.000 0.801 104 P CB 0.535 31.908 31.700 -0.545 0.000 1.006 105 F N 1.706 121.516 119.950 -0.232 0.000 2.602 105 F HA 0.299 4.828 4.527 0.003 0.000 0.367 105 F C 0.319 176.016 175.800 -0.171 0.000 1.126 105 F CA 1.086 58.807 58.000 -0.464 0.000 1.321 105 F CB 0.207 38.667 39.000 -0.899 0.000 1.094 105 F HN 0.181 nan 8.300 nan 0.000 0.594 106 S N 4.718 119.592 115.700 -1.376 0.000 2.543 106 S HA 0.288 4.760 4.470 0.003 0.000 0.271 106 S C -1.418 172.645 174.600 -0.895 0.000 1.148 106 S CA -0.963 56.688 58.200 -0.916 0.000 0.914 106 S CB 1.062 64.030 63.200 -0.387 0.000 1.096 106 S HN 0.673 nan 8.310 nan 0.000 0.471 107 Q N 2.185 121.677 119.800 -0.514 0.000 2.313 107 Q HA 0.178 4.520 4.340 0.003 0.000 0.266 107 Q C 1.165 177.135 176.000 -0.050 0.000 0.989 107 Q CA 0.126 55.830 55.803 -0.167 0.000 0.890 107 Q CB 1.437 30.186 28.738 0.018 0.000 1.200 107 Q HN 0.844 nan 8.270 nan 0.000 0.396 108 S N 1.863 117.597 115.700 0.058 0.000 2.524 108 S HA -0.039 4.433 4.470 0.003 0.000 0.216 108 S C 1.266 175.993 174.600 0.212 0.000 0.987 108 S CA -0.483 57.797 58.200 0.134 0.000 0.909 108 S CB -0.150 63.164 63.200 0.190 0.000 0.781 108 S HN 0.795 nan 8.310 nan 0.000 0.521 109 W N 3.091 124.408 121.300 0.028 0.000 2.355 109 W HA -0.034 4.628 4.660 0.003 0.000 0.309 109 W C -1.749 174.768 176.519 -0.003 0.000 1.206 109 W CA 1.253 58.608 57.345 0.016 0.000 1.284 109 W CB -1.231 28.243 29.460 0.024 0.000 1.145 109 W HN 0.303 nan 8.180 nan 0.000 0.502 110 P HA -0.203 nan 4.420 nan 0.000 0.218 110 P C 1.361 178.496 177.300 -0.275 0.000 1.146 110 P CA 1.856 64.806 63.100 -0.250 0.000 0.813 110 P CB -0.351 31.304 31.700 -0.075 0.000 0.778 111 N N -1.006 117.590 118.700 -0.172 0.000 2.388 111 N HA -0.026 4.716 4.740 0.003 0.000 0.176 111 N C 1.378 176.739 175.510 -0.249 0.000 1.062 111 N CA 0.471 53.445 53.050 -0.126 0.000 0.895 111 N CB 0.078 38.595 38.487 0.050 0.000 1.018 111 N HN -0.057 nan 8.380 nan 0.000 0.456 112 V N 2.737 122.454 119.914 -0.328 0.000 2.407 112 V HA -0.168 3.953 4.120 0.003 0.000 0.245 112 V C 2.551 178.212 176.094 -0.721 0.000 1.041 112 V CA 1.600 63.575 62.300 -0.542 0.000 1.040 112 V CB -0.470 31.203 31.823 -0.250 0.000 0.671 112 V HN 0.454 nan 8.190 nan 0.000 0.455 113 K N 0.498 120.352 120.400 -0.911 0.000 2.211 113 K HA -0.216 4.106 4.320 0.003 0.000 0.204 113 K C 1.359 177.668 176.600 -0.484 0.000 1.047 113 K CA 1.965 57.769 56.287 -0.806 0.000 0.935 113 K CB -0.444 31.461 32.500 -0.992 0.000 0.728 113 K HN 0.414 nan 8.250 nan 0.000 0.452 114 N N 0.638 119.068 118.700 -0.450 0.000 2.398 114 N HA 0.020 4.762 4.740 0.003 0.000 0.188 114 N C -0.023 175.267 175.510 -0.367 0.000 1.122 114 N CA 0.206 53.060 53.050 -0.327 0.000 0.866 114 N CB 0.180 38.517 38.487 -0.250 0.000 0.970 114 N HN 0.152 nan 8.380 nan 0.000 0.462 115 R N 1.253 121.403 120.500 -0.584 0.000 2.531 115 R HA 0.169 4.511 4.340 0.003 0.000 0.273 115 R C -1.270 174.681 176.300 -0.582 0.000 1.070 115 R CA -1.469 54.163 56.100 -0.781 0.000 1.112 115 R CB -0.031 29.219 30.300 -1.750 0.000 1.049 115 R HN 0.020 nan 8.270 nan 0.000 0.508 116 P HA -0.096 nan 4.420 nan 0.000 0.225 116 P C 0.500 177.867 177.300 0.113 0.000 1.148 116 P CA 1.196 64.251 63.100 -0.076 0.000 0.779 116 P CB 0.089 31.810 31.700 0.035 0.000 0.780 117 W N -1.671 119.670 121.300 0.069 0.000 3.223 117 W HA 0.640 5.302 4.660 0.003 0.000 0.389 117 W C 0.959 177.446 176.519 -0.054 0.000 1.118 117 W CA -0.084 57.270 57.345 0.015 0.000 1.902 117 W CB -1.234 28.177 29.460 -0.080 0.000 1.094 117 W HN -0.122 nan 8.180 nan 0.000 0.666 118 A N 1.843 124.639 122.820 -0.041 0.000 2.024 118 A HA -0.288 4.034 4.320 0.003 0.000 0.220 118 A C 1.710 179.428 177.584 0.223 0.000 1.164 118 A CA 1.778 53.815 52.037 0.001 0.000 0.643 118 A CB -1.355 17.569 19.000 -0.127 0.000 0.806 118 A HN 0.529 nan 8.150 nan 0.000 0.451 119 Y N -1.086 119.307 120.300 0.154 0.000 2.639 119 Y HA 0.170 4.721 4.550 0.003 0.000 0.297 119 Y C 1.269 177.245 175.900 0.127 0.000 1.151 119 Y CA 0.437 58.618 58.100 0.136 0.000 1.335 119 Y CB -0.771 37.740 38.460 0.085 0.000 0.994 119 Y HN 0.184 nan 8.280 nan 0.000 0.548 120 L N -0.841 120.220 121.223 -0.271 0.000 2.509 120 L HA 0.111 4.453 4.340 0.003 0.000 0.222 120 L C -0.568 175.989 176.870 -0.521 0.000 1.123 120 L CA 0.238 54.827 54.840 -0.419 0.000 0.856 120 L CB -0.234 41.567 42.059 -0.430 0.000 0.985 120 L HN 0.183 nan 8.230 nan 0.000 0.456 121 Y N -1.217 119.155 120.300 0.120 0.000 2.562 121 Y HA 0.401 4.953 4.550 0.003 0.000 0.345 121 Y C 0.452 176.455 175.900 0.170 0.000 1.045 121 Y CA -1.418 56.775 58.100 0.156 0.000 1.028 121 Y CB 1.578 40.182 38.460 0.241 0.000 1.297 121 Y HN -0.200 nan 8.280 nan 0.000 0.463 122 T N -3.279 111.349 114.554 0.123 0.000 2.949 122 T HA 0.312 4.664 4.350 0.003 0.000 0.287 122 T C 0.724 174.997 174.700 -0.712 0.000 1.034 122 T CA -0.617 61.393 62.100 -0.151 0.000 1.018 122 T CB 1.924 70.729 68.868 -0.104 0.000 1.135 122 T HN 0.848 nan 8.240 nan 0.000 0.532 123 E N -0.024 119.535 120.200 -1.067 0.000 2.107 123 E HA -0.172 4.180 4.350 0.003 0.000 0.191 123 E C 1.805 178.006 176.600 -0.665 0.000 0.982 123 E CA 1.011 56.527 56.400 -1.473 0.000 0.809 123 E CB -0.043 29.030 29.700 -1.044 0.000 0.756 123 E HN 0.840 nan 8.360 nan 0.000 0.459 124 E N 0.454 120.431 120.200 -0.372 0.000 2.268 124 E HA -0.229 4.123 4.350 0.003 0.000 0.195 124 E C 1.873 178.385 176.600 -0.147 0.000 0.995 124 E CA 0.944 57.222 56.400 -0.203 0.000 0.836 124 E CB 0.056 29.680 29.700 -0.127 0.000 0.763 124 E HN 0.347 nan 8.360 nan 0.000 0.491 125 E N -0.215 119.894 120.200 -0.151 0.000 2.230 125 E HA -0.075 4.277 4.350 0.003 0.000 0.192 125 E C 1.838 178.435 176.600 -0.004 0.000 0.987 125 E CA 0.439 56.815 56.400 -0.041 0.000 0.841 125 E CB 0.270 29.984 29.700 0.022 0.000 0.783 125 E HN 0.314 nan 8.360 nan 0.000 0.481 126 L N 0.024 121.203 121.223 -0.074 0.000 2.577 126 L HA 0.192 4.534 4.340 0.003 0.000 0.225 126 L C 0.391 177.278 176.870 0.030 0.000 1.053 126 L CA -0.400 54.455 54.840 0.024 0.000 0.866 126 L CB 0.402 42.544 42.059 0.137 0.000 1.132 126 L HN 0.096 nan 8.230 nan 0.000 0.486 127 L N 2.070 123.243 121.223 -0.084 0.000 2.500 127 L HA 0.139 4.481 4.340 0.003 0.000 0.272 127 L C -0.032 176.857 176.870 0.031 0.000 1.149 127 L CA 0.454 55.289 54.840 -0.008 0.000 0.897 127 L CB 0.128 42.126 42.059 -0.103 0.000 1.178 127 L HN -0.017 nan 8.230 nan 0.000 0.473 128 I N 6.241 126.877 120.570 0.109 0.000 2.322 128 I HA 0.092 4.263 4.170 0.003 0.000 0.292 128 I C 0.972 177.124 176.117 0.058 0.000 1.060 128 I CA -0.015 61.345 61.300 0.100 0.000 1.309 128 I CB 0.237 38.347 38.000 0.184 0.000 1.415 128 I HN 0.657 nan 8.210 nan 0.000 0.492 129 K N 2.871 123.276 120.400 0.009 0.000 2.361 129 K HA 0.155 4.477 4.320 0.003 0.000 0.194 129 K C 0.669 177.240 176.600 -0.049 0.000 1.032 129 K CA -0.000 56.278 56.287 -0.016 0.000 1.048 129 K CB 0.337 32.822 32.500 -0.026 0.000 0.842 129 K HN 0.471 nan 8.250 nan 0.000 0.526 130 S N 3.039 118.701 115.700 -0.063 0.000 2.572 130 S HA 0.100 4.572 4.470 0.003 0.000 0.279 130 S C -2.204 172.313 174.600 -0.138 0.000 1.341 130 S CA -0.995 57.147 58.200 -0.098 0.000 1.043 130 S CB 0.448 63.600 63.200 -0.080 0.000 0.887 130 S HN 0.102 nan 8.310 nan 0.000 0.516 131 P HA 0.260 nan 4.420 nan 0.000 0.271 131 P C -0.896 176.243 177.300 -0.269 0.000 1.218 131 P CA 0.020 63.007 63.100 -0.188 0.000 0.780 131 P CB 0.424 32.024 31.700 -0.166 0.000 0.901 132 I N 1.729 122.103 120.570 -0.326 0.000 2.498 132 I HA 0.335 4.507 4.170 0.003 0.000 0.290 132 I C 0.431 176.280 176.117 -0.446 0.000 1.032 132 I CA -0.859 60.188 61.300 -0.422 0.000 1.073 132 I CB 2.413 40.074 38.000 -0.566 0.000 1.251 132 I HN 0.225 nan 8.210 nan 0.000 0.426 133 K N 6.273 126.410 120.400 -0.438 0.000 2.307 133 K HA 0.529 4.851 4.320 0.003 0.000 0.263 133 K C -1.321 175.099 176.600 -0.299 0.000 0.973 133 K CA -0.504 55.543 56.287 -0.401 0.000 0.846 133 K CB 1.605 33.918 32.500 -0.311 0.000 1.100 133 K HN 0.389 nan 8.250 nan 0.000 0.438 134 V N 6.088 125.726 119.914 -0.460 0.000 2.455 134 V HA 0.185 4.307 4.120 0.003 0.000 0.273 134 V C 0.275 176.385 176.094 0.027 0.000 1.045 134 V CA -0.557 61.605 62.300 -0.230 0.000 0.976 134 V CB 0.912 32.436 31.823 -0.498 0.000 0.993 134 V HN 0.689 nan 8.190 nan 0.000 0.475 135 I N 4.548 125.225 120.570 0.178 0.000 2.306 135 I HA 0.232 4.404 4.170 0.003 0.000 0.288 135 I C 0.524 176.854 176.117 0.355 0.000 1.036 135 I CA 0.482 61.914 61.300 0.220 0.000 1.221 135 I CB 1.217 39.323 38.000 0.177 0.000 1.385 135 I HN 0.601 nan 8.210 nan 0.000 0.472 136 S N 5.228 121.158 115.700 0.383 0.000 2.475 136 S HA 0.158 4.630 4.470 0.003 0.000 0.281 136 S C 0.969 175.762 174.600 0.322 0.000 1.198 136 S CA -0.334 58.134 58.200 0.447 0.000 1.063 136 S CB 1.109 64.585 63.200 0.459 0.000 0.972 136 S HN 0.694 nan 8.310 nan 0.000 0.486 137 Q N 3.931 123.866 119.800 0.225 0.000 2.172 137 Q HA 0.070 4.412 4.340 0.003 0.000 0.200 137 Q C 0.945 176.916 176.000 -0.049 0.000 0.964 137 Q CA 0.844 56.749 55.803 0.171 0.000 0.855 137 Q CB -0.338 28.588 28.738 0.312 0.000 0.918 137 Q HN 0.838 nan 8.270 nan 0.000 0.444 138 G N 0.642 109.022 108.800 -0.700 0.000 2.432 138 G HA2 0.163 4.125 3.960 0.003 0.000 0.257 138 G HA3 0.163 4.125 3.960 0.003 0.000 0.257 138 G C 0.209 174.977 174.900 -0.218 0.000 1.238 138 G CA -0.537 44.046 45.100 -0.861 0.000 0.838 138 G HN 0.425 nan 8.290 nan 0.000 0.547 139 I N 1.307 121.654 120.570 -0.372 0.000 2.928 139 I HA -0.012 4.160 4.170 0.003 0.000 0.266 139 I C 0.807 176.756 176.117 -0.280 0.000 1.234 139 I CA 0.040 60.950 61.300 -0.650 0.000 1.483 139 I CB 0.143 37.650 38.000 -0.821 0.000 1.097 139 I HN 0.342 nan 8.210 nan 0.000 0.455 140 N N 1.654 120.262 118.700 -0.153 0.000 2.439 140 N HA 0.082 4.824 4.740 0.003 0.000 0.243 140 N C 0.733 176.242 175.510 -0.002 0.000 1.088 140 N CA 0.082 53.095 53.050 -0.062 0.000 0.940 140 N CB 1.046 39.517 38.487 -0.025 0.000 1.180 140 N HN 0.299 nan 8.380 nan 0.000 0.505 141 L N 1.836 123.058 121.223 -0.002 0.000 2.313 141 L HA -0.047 4.294 4.340 0.003 0.000 0.214 141 L C 1.214 178.020 176.870 -0.105 0.000 1.119 141 L CA 0.545 55.382 54.840 -0.005 0.000 0.809 141 L CB -0.061 42.009 42.059 0.018 0.000 0.933 141 L HN 0.410 nan 8.230 nan 0.000 0.449 142 D N 0.689 121.046 120.400 -0.072 0.000 2.144 142 D HA -0.145 4.497 4.640 0.003 0.000 0.199 142 D C 2.261 178.531 176.300 -0.051 0.000 0.984 142 D CA 1.267 55.215 54.000 -0.086 0.000 0.834 142 D CB 0.094 40.867 40.800 -0.045 0.000 0.955 142 D HN 0.350 nan 8.370 nan 0.000 0.465 143 I N 1.095 121.678 120.570 0.022 0.000 2.353 143 I HA -0.191 3.981 4.170 0.003 0.000 0.248 143 I C 2.478 178.706 176.117 0.185 0.000 1.119 143 I CA 0.670 62.033 61.300 0.106 0.000 1.417 143 I CB -0.128 37.965 38.000 0.155 0.000 1.078 143 I HN -0.090 nan 8.210 nan 0.000 0.421 144 A N 0.999 123.930 122.820 0.185 0.000 1.898 144 A HA -0.193 4.129 4.320 0.003 0.000 0.216 144 A C 2.290 179.898 177.584 0.040 0.000 1.181 144 A CA 1.462 53.676 52.037 0.295 0.000 0.620 144 A CB -0.354 18.846 19.000 0.335 0.000 0.819 144 A HN 0.309 nan 8.150 nan 0.000 0.442 145 K N -0.263 119.899 120.400 -0.396 0.000 2.148 145 K HA 0.029 4.351 4.320 0.003 0.000 0.204 145 K C 2.194 178.731 176.600 -0.105 0.000 1.050 145 K CA 0.964 56.906 56.287 -0.575 0.000 0.942 145 K CB -0.256 31.825 32.500 -0.699 0.000 0.724 145 K HN 0.424 nan 8.250 nan 0.000 0.446 146 A N 1.384 124.183 122.820 -0.034 0.000 1.969 146 A HA -0.024 4.298 4.320 0.003 0.000 0.218 146 A C 2.283 179.903 177.584 0.059 0.000 1.169 146 A CA 1.582 53.631 52.037 0.021 0.000 0.635 146 A CB -0.419 18.597 19.000 0.027 0.000 0.810 146 A HN 0.306 nan 8.150 nan 0.000 0.445 147 A N -1.235 121.649 122.820 0.107 0.000 2.016 147 A HA 0.018 4.340 4.320 0.003 0.000 0.217 147 A C 1.358 178.880 177.584 -0.104 0.000 1.162 147 A CA 1.164 53.229 52.037 0.047 0.000 0.662 147 A CB -0.501 18.589 19.000 0.151 0.000 0.812 147 A HN 0.600 nan 8.150 nan 0.000 0.450 148 H N -0.331 118.765 119.070 0.043 0.000 2.503 148 H HA 0.159 4.717 4.556 0.003 0.000 0.296 148 H C 1.431 176.814 175.328 0.091 0.000 1.097 148 H CA 0.390 56.480 56.048 0.069 0.000 1.055 148 H CB 0.241 30.082 29.762 0.133 0.000 1.580 148 H HN 0.662 nan 8.280 nan 0.000 0.546 149 K N 0.359 120.833 120.400 0.123 0.000 2.432 149 K HA 0.004 4.326 4.320 0.003 0.000 0.196 149 K C 0.987 177.630 176.600 0.071 0.000 1.038 149 K CA 0.735 57.077 56.287 0.091 0.000 0.986 149 K CB 0.235 32.766 32.500 0.050 0.000 0.782 149 K HN 0.125 nan 8.250 nan 0.000 0.485 150 K N 1.473 121.905 120.400 0.053 0.000 2.459 150 K HA 0.042 4.364 4.320 0.003 0.000 0.193 150 K C 0.213 176.846 176.600 0.055 0.000 1.030 150 K CA 0.379 56.687 56.287 0.035 0.000 1.026 150 K CB 0.695 33.194 32.500 -0.000 0.000 0.809 150 K HN 0.148 nan 8.250 nan 0.000 0.504 151 V N -0.056 119.918 119.914 0.100 0.000 2.407 151 V HA 0.197 4.319 4.120 0.003 0.000 0.291 151 V C -0.259 175.911 176.094 0.126 0.000 1.018 151 V CA -0.933 61.449 62.300 0.136 0.000 0.842 151 V CB 1.447 33.415 31.823 0.243 0.000 0.996 151 V HN 0.083 nan 8.190 nan 0.000 0.426 152 D N 3.169 123.622 120.400 0.089 0.000 2.347 152 D HA -0.109 4.533 4.640 0.003 0.000 0.213 152 D C 1.302 177.618 176.300 0.026 0.000 0.985 152 D CA 1.017 55.054 54.000 0.061 0.000 0.879 152 D CB -0.208 40.620 40.800 0.047 0.000 0.919 152 D HN 0.616 nan 8.370 nan 0.000 0.526 153 N N 1.034 119.744 118.700 0.017 0.000 2.515 153 N HA -0.081 4.661 4.740 0.003 0.000 0.185 153 N C 0.085 175.519 175.510 -0.127 0.000 1.109 153 N CA 0.147 53.169 53.050 -0.048 0.000 0.903 153 N CB -0.005 38.454 38.487 -0.047 0.000 0.969 153 N HN 0.104 nan 8.380 nan 0.000 0.450 154 V N 3.104 122.952 119.914 -0.110 0.000 2.338 154 V HA 0.114 4.236 4.120 0.003 0.000 0.255 154 V C 1.534 177.512 176.094 -0.193 0.000 1.082 154 V CA -0.385 61.773 62.300 -0.238 0.000 0.951 154 V CB 0.020 31.730 31.823 -0.189 0.000 1.102 154 V HN 0.303 nan 8.190 nan 0.000 0.489 155 I N 0.631 121.061 120.570 -0.232 0.000 3.941 155 I HA 0.472 4.644 4.170 0.003 0.000 0.321 155 I C 0.611 176.640 176.117 -0.148 0.000 1.284 155 I CA 0.214 61.440 61.300 -0.123 0.000 1.226 155 I CB 0.467 38.414 38.000 -0.088 0.000 1.045 155 I HN 0.409 nan 8.210 nan 0.000 0.420 156 E N 0.666 120.638 120.200 -0.380 0.000 2.277 156 E HA 0.673 5.025 4.350 0.003 0.000 0.266 156 E C -1.674 174.546 176.600 -0.634 0.000 0.901 156 E CA -0.712 55.512 56.400 -0.293 0.000 0.782 156 E CB 2.519 32.105 29.700 -0.190 0.000 1.228 156 E HN 0.074 nan 8.360 nan 0.000 0.424 157 F N 0.869 120.809 119.950 -0.016 0.000 2.574 157 F HA 0.375 4.904 4.527 0.003 0.000 0.313 157 F C -0.385 175.449 175.800 0.055 0.000 1.130 157 F CA -0.606 57.402 58.000 0.013 0.000 0.936 157 F CB 2.207 41.215 39.000 0.015 0.000 1.219 157 F HN 0.305 nan 8.300 nan 0.000 0.445 158 E N 2.132 122.481 120.200 0.249 0.000 2.352 158 E HA 0.281 4.633 4.350 0.003 0.000 0.280 158 E C -2.071 174.692 176.600 0.272 0.000 0.930 158 E CA -0.864 55.665 56.400 0.215 0.000 0.765 158 E CB 2.283 32.054 29.700 0.119 0.000 1.219 158 E HN 0.579 nan 8.360 nan 0.000 0.434 159 Y N 4.698 125.101 120.300 0.171 0.000 2.308 159 Y HA 0.606 5.158 4.550 0.003 0.000 0.329 159 Y C -1.871 174.179 175.900 0.250 0.000 1.111 159 Y CA -0.716 57.490 58.100 0.177 0.000 1.179 159 Y CB 0.804 39.328 38.460 0.107 0.000 1.201 159 Y HN 0.467 nan 8.280 nan 0.000 0.483 160 F N 8.882 128.420 119.950 -0.687 0.000 2.588 160 F HA 0.481 5.010 4.527 0.003 0.000 0.318 160 F C -2.717 172.840 175.800 -0.405 0.000 1.155 160 F CA -2.772 54.869 58.000 -0.598 0.000 0.967 160 F CB 2.232 41.118 39.000 -0.189 0.000 1.236 160 F HN 0.407 nan 8.300 nan 0.000 0.455 161 P HA 0.161 nan 4.420 nan 0.000 0.241 161 P C 1.178 178.438 177.300 -0.067 0.000 1.760 161 P CA 0.381 63.303 63.100 -0.296 0.000 1.081 161 P CB -0.208 31.437 31.700 -0.090 0.000 1.975 162 I N 1.701 122.398 120.570 0.212 0.000 2.194 162 I HA -0.269 3.903 4.170 0.003 0.000 0.246 162 I C 2.352 178.812 176.117 0.573 0.000 1.093 162 I CA 1.607 63.239 61.300 0.553 0.000 1.355 162 I CB -0.645 37.661 38.000 0.510 0.000 1.046 162 I HN 0.240 nan 8.210 nan 0.000 0.413 163 E N 1.758 122.199 120.200 0.402 0.000 2.510 163 E HA -0.251 4.101 4.350 0.003 0.000 0.202 163 E C 1.466 178.020 176.600 -0.076 0.000 1.072 163 E CA 1.103 57.663 56.400 0.265 0.000 0.883 163 E CB -0.512 29.376 29.700 0.314 0.000 0.818 163 E HN 0.628 nan 8.360 nan 0.000 0.548 164 Q N -0.163 119.533 119.800 -0.173 0.000 2.403 164 Q HA -0.026 4.316 4.340 0.003 0.000 0.203 164 Q C 1.259 176.738 176.000 -0.869 0.000 0.932 164 Q CA 0.468 55.753 55.803 -0.863 0.000 0.945 164 Q CB -0.285 27.857 28.738 -0.993 0.000 1.045 164 Q HN 0.582 nan 8.270 nan 0.000 0.511 165 Y N -0.264 119.865 120.300 -0.285 0.000 2.384 165 Y HA -0.162 4.390 4.550 0.003 0.000 0.289 165 Y C 1.874 177.612 175.900 -0.269 0.000 1.152 165 Y CA 1.086 59.090 58.100 -0.161 0.000 1.258 165 Y CB -0.248 38.319 38.460 0.178 0.000 0.979 165 Y HN -0.135 nan 8.280 nan 0.000 0.549 166 K N 1.604 121.550 120.400 -0.758 0.000 2.116 166 K HA -0.036 4.286 4.320 0.003 0.000 0.203 166 K C 1.973 178.239 176.600 -0.556 0.000 1.052 166 K CA 1.386 57.354 56.287 -0.532 0.000 0.952 166 K CB -0.270 31.897 32.500 -0.556 0.000 0.729 166 K HN 0.655 nan 8.250 nan 0.000 0.446 167 I N -2.038 117.931 120.570 -1.001 0.000 2.928 167 I HA -0.090 4.082 4.170 0.003 0.000 0.266 167 I C 1.148 176.527 176.117 -1.229 0.000 1.234 167 I CA 0.903 61.245 61.300 -1.597 0.000 1.483 167 I CB -0.300 36.702 38.000 -1.663 0.000 1.097 167 I HN 0.092 nan 8.210 nan 0.000 0.455 168 H N 0.595 119.200 119.070 -0.776 0.000 2.553 168 H HA 0.295 4.853 4.556 0.003 0.000 0.265 168 H C 0.682 175.848 175.328 -0.271 0.000 0.964 168 H CA -0.155 55.559 56.048 -0.555 0.000 1.156 168 H CB -0.028 29.296 29.762 -0.730 0.000 1.411 168 H HN 0.333 nan 8.280 nan 0.000 0.558 169 M N 1.353 120.882 119.600 -0.119 0.000 2.249 169 M HA -0.042 4.440 4.480 0.003 0.000 0.340 169 M C 1.258 177.584 176.300 0.042 0.000 1.166 169 M CA 0.356 55.665 55.300 0.014 0.000 1.115 169 M CB 0.270 32.895 32.600 0.040 0.000 1.606 169 M HN 0.092 nan 8.290 nan 0.000 0.448 170 N N 1.630 120.363 118.700 0.054 0.000 2.061 170 N HA -0.172 4.570 4.740 0.003 0.000 0.193 170 N C -0.098 175.447 175.510 0.060 0.000 1.030 170 N CA 1.487 54.567 53.050 0.049 0.000 0.856 170 N CB -0.009 38.504 38.487 0.043 0.000 1.023 170 N HN 0.680 nan 8.380 nan 0.000 0.424 171 D N -0.112 120.325 120.400 0.062 0.000 2.325 171 D HA 0.001 4.643 4.640 0.003 0.000 0.234 171 D C -0.234 176.083 176.300 0.029 0.000 1.122 171 D CA -0.025 53.997 54.000 0.037 0.000 0.850 171 D CB -0.472 40.343 40.800 0.024 0.000 0.921 171 D HN 0.177 nan 8.370 nan 0.000 0.513 172 F N 2.897 122.794 119.950 -0.089 0.000 2.450 172 F HA 0.167 4.696 4.527 0.003 0.000 0.339 172 F C 0.264 175.995 175.800 -0.115 0.000 1.146 172 F CA -0.179 57.746 58.000 -0.125 0.000 1.267 172 F CB 0.664 39.562 39.000 -0.170 0.000 1.178 172 F HN -0.136 nan 8.300 nan 0.000 0.585 173 Q N 5.920 125.070 119.800 -1.083 0.000 2.435 173 Q HA 0.387 4.729 4.340 0.003 0.000 0.282 173 Q C -2.030 173.431 176.000 -0.899 0.000 1.020 173 Q CA -0.934 54.464 55.803 -0.676 0.000 0.820 173 Q CB 2.007 30.528 28.738 -0.361 0.000 1.436 173 Q HN 0.820 nan 8.270 nan 0.000 0.395 174 L N 1.193 122.169 121.223 -0.413 0.000 2.421 174 L HA 0.385 4.727 4.340 0.003 0.000 0.263 174 L C 0.414 177.121 176.870 -0.272 0.000 1.122 174 L CA -0.429 54.226 54.840 -0.309 0.000 0.804 174 L CB 1.678 43.599 42.059 -0.230 0.000 1.150 174 L HN 0.749 nan 8.230 nan 0.000 0.457 175 S N 0.848 116.413 115.700 -0.226 0.000 2.608 175 S HA 0.280 4.752 4.470 0.003 0.000 0.261 175 S C -0.390 174.142 174.600 -0.113 0.000 1.314 175 S CA -0.458 57.652 58.200 -0.150 0.000 0.992 175 S CB 0.975 64.123 63.200 -0.087 0.000 0.935 175 S HN 0.377 nan 8.310 nan 0.000 0.564 176 K N 0.934 121.289 120.400 -0.076 0.000 2.340 176 K HA 0.481 4.803 4.320 0.003 0.000 0.244 176 K C -2.922 173.665 176.600 -0.022 0.000 0.973 176 K CA -2.113 54.146 56.287 -0.048 0.000 0.828 176 K CB 0.779 33.246 32.500 -0.056 0.000 1.226 176 K HN 0.221 nan 8.250 nan 0.000 0.437 177 P HA -0.072 nan 4.420 nan 0.000 0.259 177 P C -1.065 176.222 177.300 -0.021 0.000 1.163 177 P CA 0.503 63.600 63.100 -0.005 0.000 0.760 177 P CB 0.349 32.046 31.700 -0.004 0.000 0.762 178 T N 3.048 117.587 114.554 -0.025 0.000 2.887 178 T HA 0.285 4.637 4.350 0.003 0.000 0.288 178 T C -0.170 174.509 174.700 -0.035 0.000 1.021 178 T CA -0.951 61.128 62.100 -0.035 0.000 1.000 178 T CB 1.300 70.142 68.868 -0.044 0.000 1.034 178 T HN 0.227 nan 8.240 nan 0.000 0.467 179 K N 2.541 122.919 120.400 -0.037 0.000 2.447 179 K HA 0.068 4.390 4.320 0.003 0.000 0.281 179 K C -0.248 176.328 176.600 -0.040 0.000 1.031 179 K CA -0.188 56.078 56.287 -0.035 0.000 1.019 179 K CB 0.307 32.787 32.500 -0.033 0.000 0.918 179 K HN 0.215 nan 8.250 nan 0.000 0.476 180 K N 3.056 123.432 120.400 -0.040 0.000 2.258 180 K HA 0.077 4.399 4.320 0.003 0.000 0.284 180 K C 0.620 177.194 176.600 -0.043 0.000 1.051 180 K CA -0.133 56.128 56.287 -0.045 0.000 0.923 180 K CB 1.550 34.021 32.500 -0.049 0.000 1.046 180 K HN 0.812 nan 8.250 nan 0.000 0.474 181 T N -0.629 113.898 114.554 -0.044 0.000 3.058 181 T HA 0.351 4.703 4.350 0.003 0.000 0.278 181 T C 0.431 175.106 174.700 -0.042 0.000 0.974 181 T CA -0.257 61.819 62.100 -0.040 0.000 0.893 181 T CB 0.004 68.850 68.868 -0.038 0.000 1.138 181 T HN 0.321 nan 8.240 nan 0.000 0.529 182 L N 0.385 121.579 121.223 -0.048 0.000 2.424 182 L HA 0.576 4.918 4.340 0.003 0.000 0.258 182 L C -0.070 176.765 176.870 -0.059 0.000 0.995 182 L CA -1.104 53.706 54.840 -0.050 0.000 0.821 182 L CB 2.188 44.220 42.059 -0.046 0.000 1.383 182 L HN -0.194 nan 8.230 nan 0.000 0.410 183 D N 0.117 120.479 120.400 -0.063 0.000 2.197 183 D HA 0.114 4.755 4.640 0.003 0.000 0.212 183 D C 0.119 176.374 176.300 -0.076 0.000 0.963 183 D CA 1.340 55.295 54.000 -0.074 0.000 0.864 183 D CB 0.794 41.548 40.800 -0.075 0.000 1.009 183 D HN 0.105 nan 8.370 nan 0.000 0.479 184 V N 1.076 120.947 119.914 -0.071 0.000 2.789 184 V HA 0.466 4.588 4.120 0.003 0.000 0.311 184 V C -0.506 175.553 176.094 -0.057 0.000 1.073 184 V CA -0.877 61.380 62.300 -0.072 0.000 0.921 184 V CB 3.140 34.915 31.823 -0.080 0.000 1.009 184 V HN -0.031 nan 8.190 nan 0.000 0.426 185 I N 3.076 123.620 120.570 -0.042 0.000 2.730 185 I HA 0.704 4.875 4.170 0.003 0.000 0.298 185 I C -2.091 174.027 176.117 0.001 0.000 1.089 185 I CA -0.788 60.514 61.300 0.002 0.000 1.041 185 I CB 2.411 40.436 38.000 0.042 0.000 1.235 185 I HN 0.798 nan 8.210 nan 0.000 0.423 186 Y N 5.046 125.208 120.300 -0.229 0.000 2.479 186 Y HA 0.710 5.262 4.550 0.003 0.000 0.338 186 Y C -0.747 174.629 175.900 -0.872 0.000 1.055 186 Y CA -0.600 57.209 58.100 -0.485 0.000 1.023 186 Y CB 2.114 40.195 38.460 -0.632 0.000 1.287 186 Y HN 0.546 nan 8.280 nan 0.000 0.447 187 G N 1.914 109.616 108.800 -1.829 0.000 2.461 187 G HA2 0.675 4.637 3.960 0.003 0.000 0.323 187 G HA3 0.675 4.637 3.960 0.003 0.000 0.323 187 G C -0.665 173.335 174.900 -1.499 0.000 1.229 187 G CA -0.359 43.471 45.100 -2.116 0.000 0.941 187 G HN 1.307 nan 8.290 nan 0.000 0.477 188 G N -0.253 108.115 108.800 -0.720 0.000 2.317 188 G HA2 0.637 4.599 3.960 0.003 0.000 0.293 188 G HA3 0.637 4.599 3.960 0.003 0.000 0.293 188 G C -0.768 174.293 174.900 0.268 0.000 1.287 188 G CA 0.260 45.267 45.100 -0.155 0.000 0.850 188 G HN 1.668 nan 8.290 nan 0.000 0.515 189 S N -1.021 114.866 115.700 0.312 0.000 2.548 189 S HA 0.739 5.211 4.470 0.003 0.000 0.286 189 S C -0.727 174.075 174.600 0.337 0.000 1.098 189 S CA -0.686 57.704 58.200 0.318 0.000 0.930 189 S CB 2.140 65.450 63.200 0.184 0.000 1.070 189 S HN 1.525 nan 8.310 nan 0.000 0.480 190 F N 1.900 121.928 119.950 0.131 0.000 2.545 190 F HA 0.673 5.202 4.527 0.003 0.000 0.348 190 F C 0.355 176.148 175.800 -0.012 0.000 1.163 190 F CA 0.529 58.526 58.000 -0.004 0.000 1.331 190 F CB 0.600 39.457 39.000 -0.239 0.000 1.138 190 F HN 0.923 nan 8.300 nan 0.000 0.602 191 R N 2.810 122.513 120.500 -1.329 0.000 2.808 191 R HA 0.267 4.609 4.340 0.003 0.000 0.254 191 R C -1.243 174.417 176.300 -1.067 0.000 1.145 191 R CA -0.054 55.474 56.100 -0.954 0.000 1.066 191 R CB 0.556 30.645 30.300 -0.351 0.000 1.268 191 R HN 0.859 nan 8.270 nan 0.000 0.447 192 S N 2.367 117.589 115.700 -0.796 0.000 2.596 192 S HA 0.718 5.189 4.470 0.003 0.000 0.260 192 S C 0.859 175.378 174.600 -0.135 0.000 1.336 192 S CA 0.682 58.685 58.200 -0.329 0.000 0.993 192 S CB 0.847 64.004 63.200 -0.071 0.000 0.923 192 S HN 1.685 nan 8.310 nan 0.000 0.567 193 G N 1.010 109.830 108.800 0.032 0.000 2.464 193 G HA2 -0.197 3.765 3.960 0.003 0.000 0.216 193 G HA3 -0.197 3.765 3.960 0.003 0.000 0.216 193 G C 0.353 175.300 174.900 0.080 0.000 1.186 193 G CA 0.138 45.284 45.100 0.077 0.000 1.010 193 G HN 0.698 nan 8.290 nan 0.000 0.585 194 Q N -0.208 119.611 119.800 0.031 0.000 2.170 194 Q HA -0.044 4.298 4.340 0.003 0.000 0.203 194 Q C 2.812 178.778 176.000 -0.057 0.000 0.976 194 Q CA 1.296 57.087 55.803 -0.020 0.000 0.858 194 Q CB -0.082 28.662 28.738 0.010 0.000 0.907 194 Q HN 0.452 nan 8.270 nan 0.000 0.433 195 R N 0.803 121.287 120.500 -0.026 0.000 2.081 195 R HA -0.148 4.194 4.340 0.003 0.000 0.235 195 R C 2.023 178.343 176.300 0.033 0.000 1.131 195 R CA 1.156 57.259 56.100 0.006 0.000 0.960 195 R CB -0.231 30.060 30.300 -0.015 0.000 0.856 195 R HN 0.408 nan 8.270 nan 0.000 0.436 196 E N 0.147 120.354 120.200 0.012 0.000 2.110 196 E HA -0.168 4.184 4.350 0.003 0.000 0.193 196 E C 1.918 178.496 176.600 -0.036 0.000 0.988 196 E CA 1.371 57.878 56.400 0.179 0.000 0.804 196 E CB 0.010 29.884 29.700 0.291 0.000 0.745 196 E HN 0.140 nan 8.360 nan 0.000 0.458 197 S N 0.203 115.643 115.700 -0.433 0.000 2.356 197 S HA -0.160 4.312 4.470 0.003 0.000 0.223 197 S C 1.918 176.290 174.600 -0.380 0.000 1.032 197 S CA 1.179 58.839 58.200 -0.899 0.000 1.005 197 S CB -0.092 62.460 63.200 -1.080 0.000 0.867 197 S HN 0.124 nan 8.310 nan 0.000 0.449 198 K N 0.634 120.930 120.400 -0.172 0.000 2.057 198 K HA 0.011 4.333 4.320 0.003 0.000 0.207 198 K C 2.210 178.835 176.600 0.041 0.000 1.049 198 K CA 1.454 57.726 56.287 -0.025 0.000 0.931 198 K CB -0.546 32.004 32.500 0.085 0.000 0.714 198 K HN 0.520 nan 8.250 nan 0.000 0.440 199 M N 0.273 119.916 119.600 0.071 0.000 2.132 199 M HA -0.128 4.354 4.480 0.003 0.000 0.263 199 M C 2.229 178.620 176.300 0.152 0.000 1.065 199 M CA 1.077 56.472 55.300 0.159 0.000 1.122 199 M CB -0.236 32.635 32.600 0.451 0.000 1.365 199 M HN -0.175 nan 8.290 nan 0.000 0.411 200 V N 0.259 120.099 119.914 -0.123 0.000 2.427 200 V HA -0.230 3.892 4.120 0.003 0.000 0.248 200 V C 2.252 178.290 176.094 -0.094 0.000 1.051 200 V CA 2.068 64.105 62.300 -0.438 0.000 1.048 200 V CB -0.733 30.808 31.823 -0.469 0.000 0.666 200 V HN 0.443 nan 8.190 nan 0.000 0.456 201 E N 0.652 120.756 120.200 -0.161 0.000 2.038 201 E HA -0.214 4.138 4.350 0.003 0.000 0.195 201 E C 1.785 178.217 176.600 -0.278 0.000 1.000 201 E CA 2.056 58.284 56.400 -0.286 0.000 0.803 201 E CB -0.341 29.035 29.700 -0.541 0.000 0.750 201 E HN 0.551 nan 8.360 nan 0.000 0.448 202 F N -0.668 119.265 119.950 -0.027 0.000 2.569 202 F HA 0.212 4.741 4.527 0.003 0.000 0.295 202 F C 1.593 177.357 175.800 -0.060 0.000 1.115 202 F CA 0.494 58.459 58.000 -0.059 0.000 1.450 202 F CB 0.253 39.176 39.000 -0.129 0.000 1.107 202 F HN 0.010 nan 8.300 nan 0.000 0.563 203 L N -2.235 119.083 121.223 0.158 0.000 2.858 203 L HA 0.254 4.596 4.340 0.003 0.000 0.251 203 L C -0.680 176.116 176.870 -0.124 0.000 1.149 203 L CA -0.066 54.768 54.840 -0.010 0.000 0.955 203 L CB 0.066 42.050 42.059 -0.125 0.000 1.289 203 L HN -0.196 nan 8.230 nan 0.000 0.542 204 F N 0.252 120.129 119.950 -0.122 0.000 2.450 204 F HA 0.354 4.883 4.527 0.003 0.000 0.332 204 F C 0.602 176.398 175.800 -0.007 0.000 1.093 204 F CA -1.399 56.540 58.000 -0.102 0.000 1.003 204 F CB 0.864 39.772 39.000 -0.152 0.000 1.151 204 F HN -0.003 nan 8.300 nan 0.000 0.474 205 D N 0.791 121.304 120.400 0.188 0.000 2.689 205 D HA -0.176 4.466 4.640 0.003 0.000 0.237 205 D C 1.162 177.512 176.300 0.082 0.000 1.148 205 D CA 1.264 55.351 54.000 0.145 0.000 0.656 205 D CB -0.882 40.029 40.800 0.186 0.000 1.050 205 D HN 0.779 nan 8.370 nan 0.000 0.426 206 T N -4.402 110.178 114.554 0.043 0.000 3.014 206 T HA 0.370 4.722 4.350 0.003 0.000 0.250 206 T C 1.731 176.441 174.700 0.016 0.000 1.060 206 T CA 1.081 63.197 62.100 0.026 0.000 1.040 206 T CB 1.003 69.877 68.868 0.009 0.000 0.971 206 T HN 0.620 nan 8.240 nan 0.000 0.497 207 G N 1.309 110.116 108.800 0.013 0.000 2.179 207 G HA2 -0.210 3.751 3.960 0.003 0.000 0.260 207 G HA3 -0.210 3.751 3.960 0.003 0.000 0.260 207 G C -0.035 174.861 174.900 -0.006 0.000 0.977 207 G CA 0.399 45.504 45.100 0.009 0.000 0.641 207 G HN 0.625 nan 8.290 nan 0.000 0.533 208 L N -0.319 120.892 121.223 -0.020 0.000 2.416 208 L HA 0.548 4.890 4.340 0.003 0.000 0.263 208 L C 0.577 177.419 176.870 -0.047 0.000 1.065 208 L CA -1.158 53.661 54.840 -0.036 0.000 0.798 208 L CB 0.769 42.802 42.059 -0.043 0.000 1.267 208 L HN 0.071 nan 8.230 nan 0.000 0.467 209 N N 1.515 120.184 118.700 -0.052 0.000 2.645 209 N HA 0.376 5.117 4.740 0.003 0.000 0.233 209 N C -1.144 174.325 175.510 -0.068 0.000 1.058 209 N CA -0.068 52.950 53.050 -0.055 0.000 0.942 209 N CB -0.045 38.415 38.487 -0.046 0.000 1.210 209 N HN 0.366 nan 8.380 nan 0.000 0.512 210 I N 1.039 121.556 120.570 -0.090 0.000 2.441 210 I HA 0.339 4.511 4.170 0.003 0.000 0.295 210 I C 0.301 176.349 176.117 -0.115 0.000 0.994 210 I CA -0.831 60.404 61.300 -0.108 0.000 1.144 210 I CB 1.845 39.755 38.000 -0.149 0.000 1.314 210 I HN 0.340 nan 8.210 nan 0.000 0.445 211 E N 5.127 125.284 120.200 -0.072 0.000 2.199 211 E HA 0.401 4.752 4.350 0.003 0.000 0.269 211 E C -1.854 174.757 176.600 0.018 0.000 0.899 211 E CA -0.649 55.733 56.400 -0.029 0.000 0.772 211 E CB 2.068 31.785 29.700 0.028 0.000 1.155 211 E HN 0.403 nan 8.360 nan 0.000 0.408 212 F N 6.487 126.310 119.950 -0.212 0.000 2.430 212 F HA 0.362 4.891 4.527 0.003 0.000 0.362 212 F C -1.514 174.258 175.800 -0.046 0.000 1.103 212 F CA -1.428 56.436 58.000 -0.227 0.000 1.045 212 F CB 0.310 38.922 39.000 -0.647 0.000 1.276 212 F HN 0.368 nan 8.300 nan 0.000 0.444 213 F N 3.244 123.362 119.950 0.280 0.000 2.425 213 F HA 0.982 5.510 4.527 0.003 0.000 0.331 213 F C 0.150 176.130 175.800 0.301 0.000 1.085 213 F CA -0.519 57.619 58.000 0.230 0.000 1.028 213 F CB 1.203 40.243 39.000 0.067 0.000 1.177 213 F HN 0.805 nan 8.300 nan 0.000 0.487 214 G N 2.148 111.150 108.800 0.337 0.000 2.315 214 G HA2 -0.059 3.902 3.960 0.003 0.000 0.296 214 G HA3 -0.059 3.902 3.960 0.003 0.000 0.296 214 G C -1.658 173.390 174.900 0.246 0.000 1.289 214 G CA -1.178 44.062 45.100 0.234 0.000 0.996 214 G HN 0.784 nan 8.290 nan 0.000 0.487 215 N N 1.792 120.617 118.700 0.209 0.000 2.968 215 N HA 0.539 5.281 4.740 0.003 0.000 0.271 215 N C 0.041 175.659 175.510 0.179 0.000 1.174 215 N CA 0.924 54.074 53.050 0.168 0.000 1.096 215 N CB 0.663 39.232 38.487 0.137 0.000 1.403 215 N HN 1.180 nan 8.380 nan 0.000 0.522 216 A N 1.364 124.270 122.820 0.144 0.000 2.566 216 A HA 0.743 5.064 4.320 0.003 0.000 0.297 216 A C -0.704 176.808 177.584 -0.120 0.000 1.059 216 A CA -0.725 51.344 52.037 0.053 0.000 0.691 216 A CB 1.792 20.812 19.000 0.033 0.000 1.282 216 A HN 0.361 nan 8.150 nan 0.000 0.401 217 R N 0.161 120.401 120.500 -0.432 0.000 2.771 217 R HA 0.486 4.828 4.340 0.003 0.000 0.274 217 R C 0.828 176.575 176.300 -0.923 0.000 0.987 217 R CA -0.440 55.207 56.100 -0.755 0.000 0.908 217 R CB 1.531 31.607 30.300 -0.372 0.000 1.213 217 R HN 0.936 nan 8.270 nan 0.000 0.468 218 E N 1.333 120.854 120.200 -1.131 0.000 2.171 218 E HA -0.246 4.106 4.350 0.003 0.000 0.197 218 E C 0.534 177.116 176.600 -0.030 0.000 0.997 218 E CA 1.335 57.418 56.400 -0.527 0.000 0.810 218 E CB 0.305 29.868 29.700 -0.228 0.000 0.738 218 E HN 0.211 nan 8.360 nan 0.000 0.467 219 K N 0.181 120.508 120.400 -0.123 0.000 2.504 219 K HA -0.076 4.246 4.320 0.003 0.000 0.195 219 K C 1.694 178.209 176.600 -0.142 0.000 1.036 219 K CA 0.709 56.967 56.287 -0.048 0.000 0.984 219 K CB 0.101 32.557 32.500 -0.073 0.000 0.788 219 K HN 0.393 nan 8.250 nan 0.000 0.488 220 Q N -0.739 118.826 119.800 -0.392 0.000 2.398 220 Q HA 0.075 4.417 4.340 0.003 0.000 0.204 220 Q C -0.352 175.054 176.000 -0.990 0.000 0.932 220 Q CA 0.174 55.453 55.803 -0.873 0.000 0.916 220 Q CB 0.209 27.974 28.738 -1.623 0.000 1.024 220 Q HN 0.111 nan 8.270 nan 0.000 0.504 221 F N 1.332 121.073 119.950 -0.348 0.000 2.377 221 F HA 0.208 4.737 4.527 0.003 0.000 0.360 221 F C 0.892 176.857 175.800 0.274 0.000 1.147 221 F CA -0.202 57.804 58.000 0.010 0.000 1.170 221 F CB 0.668 39.629 39.000 -0.065 0.000 1.339 221 F HN -0.200 nan 8.300 nan 0.000 0.552 222 K N 1.104 121.681 120.400 0.294 0.000 2.481 222 K HA 0.060 4.381 4.320 0.003 0.000 0.210 222 K C 0.060 176.753 176.600 0.154 0.000 1.161 222 K CA -0.228 56.182 56.287 0.205 0.000 1.023 222 K CB -0.030 32.531 32.500 0.103 0.000 0.971 222 K HN 0.489 nan 8.250 nan 0.000 0.577 223 N N 4.443 123.262 118.700 0.198 0.000 2.411 223 N HA -0.029 4.712 4.740 0.003 0.000 0.261 223 N C -1.453 174.048 175.510 -0.015 0.000 1.248 223 N CA -0.808 52.281 53.050 0.066 0.000 0.885 223 N CB 1.046 39.574 38.487 0.068 0.000 1.062 223 N HN -0.110 nan 8.380 nan 0.000 0.471 224 P HA -0.108 nan 4.420 nan 0.000 0.230 224 P C -0.020 177.190 177.300 -0.150 0.000 1.158 224 P CA 1.136 64.181 63.100 -0.091 0.000 0.769 224 P CB 0.248 31.901 31.700 -0.078 0.000 0.807 225 K N -0.901 119.303 120.400 -0.328 0.000 2.365 225 K HA 0.006 4.328 4.320 0.003 0.000 0.197 225 K C 0.350 176.734 176.600 -0.359 0.000 1.042 225 K CA 0.740 56.761 56.287 -0.442 0.000 0.987 225 K CB -0.094 31.968 32.500 -0.730 0.000 0.779 225 K HN 0.337 nan 8.250 nan 0.000 0.484 226 Y N 1.832 122.169 120.300 0.061 0.000 2.495 226 Y HA 0.240 4.791 4.550 0.003 0.000 0.362 226 Y C -2.348 173.629 175.900 0.129 0.000 0.956 226 Y CA -2.650 55.494 58.100 0.073 0.000 1.127 226 Y CB 0.288 38.794 38.460 0.076 0.000 1.173 226 Y HN -0.054 nan 8.280 nan 0.000 0.639 227 P HA 0.017 nan 4.420 nan 0.000 0.271 227 P C -0.475 176.932 177.300 0.178 0.000 1.218 227 P CA 0.376 63.521 63.100 0.075 0.000 0.780 227 P CB 1.147 32.842 31.700 -0.009 0.000 0.901 228 W N 0.293 121.601 121.300 0.014 0.000 3.074 228 W HA 0.407 5.069 4.660 0.003 0.000 0.332 228 W C -1.021 175.549 176.519 0.085 0.000 1.253 228 W CA -0.827 56.548 57.345 0.051 0.000 1.180 228 W CB 0.777 30.257 29.460 0.034 0.000 1.445 228 W HN 0.159 nan 8.180 nan 0.000 0.573 229 T N 0.476 115.226 114.554 0.326 0.000 3.125 229 T HA 0.081 4.433 4.350 0.003 0.000 0.252 229 T C 0.042 174.970 174.700 0.380 0.000 0.981 229 T CA 0.482 62.669 62.100 0.146 0.000 1.069 229 T CB 0.260 69.178 68.868 0.085 0.000 1.091 229 T HN 0.078 nan 8.240 nan 0.000 0.460 230 K N 1.967 122.633 120.400 0.443 0.000 2.206 230 K HA 0.834 5.155 4.320 0.003 0.000 0.264 230 K C -0.676 176.127 176.600 0.337 0.000 0.967 230 K CA -0.458 56.035 56.287 0.344 0.000 0.844 230 K CB 1.949 34.551 32.500 0.170 0.000 1.099 230 K HN 0.278 nan 8.250 nan 0.000 0.441 231 A N 3.840 126.754 122.820 0.157 0.000 2.322 231 A HA 0.777 5.099 4.320 0.003 0.000 0.327 231 A C -2.278 175.060 177.584 -0.411 0.000 1.134 231 A CA -1.462 50.349 52.037 -0.376 0.000 0.831 231 A CB 0.511 19.272 19.000 -0.399 0.000 1.288 231 A HN 0.526 nan 8.150 nan 0.000 0.472 232 P HA 0.328 nan 4.420 nan 0.000 0.275 232 P C -0.698 176.357 177.300 -0.407 0.000 1.266 232 P CA -0.243 62.532 63.100 -0.542 0.000 0.793 232 P CB 0.533 31.829 31.700 -0.674 0.000 1.074 233 V N 1.030 120.788 119.914 -0.260 0.000 2.432 233 V HA 0.141 4.262 4.120 0.003 0.000 0.271 233 V C 0.154 176.167 176.094 -0.134 0.000 1.046 233 V CA -0.075 62.172 62.300 -0.088 0.000 0.945 233 V CB -0.767 31.041 31.823 -0.025 0.000 0.992 233 V HN 0.278 nan 8.190 nan 0.000 0.471 234 F N 3.257 123.195 119.950 -0.021 0.000 2.420 234 F HA 0.377 4.906 4.527 0.003 0.000 0.352 234 F C 1.411 177.248 175.800 0.062 0.000 1.108 234 F CA -0.461 57.547 58.000 0.013 0.000 1.162 234 F CB 1.482 40.434 39.000 -0.081 0.000 1.118 234 F HN 0.581 nan 8.300 nan 0.000 0.510 235 T N -0.275 114.432 114.554 0.256 0.000 3.044 235 T HA 0.508 4.860 4.350 0.003 0.000 0.260 235 T C 0.807 175.629 174.700 0.204 0.000 1.019 235 T CA -0.005 62.214 62.100 0.198 0.000 0.921 235 T CB -0.460 68.501 68.868 0.156 0.000 1.053 235 T HN 1.052 nan 8.240 nan 0.000 0.533 236 G N 3.015 111.965 108.800 0.250 0.000 2.894 236 G HA2 -0.226 3.736 3.960 0.003 0.000 0.247 236 G HA3 -0.226 3.736 3.960 0.003 0.000 0.247 236 G C -0.260 174.782 174.900 0.235 0.000 1.442 236 G CA -0.427 44.801 45.100 0.214 0.000 0.897 236 G HN 1.009 nan 8.290 nan 0.000 0.550 237 K N -0.531 119.984 120.400 0.192 0.000 2.552 237 K HA 0.291 4.613 4.320 0.003 0.000 0.276 237 K C 0.913 177.602 176.600 0.148 0.000 0.960 237 K CA 0.914 57.313 56.287 0.187 0.000 0.961 237 K CB 0.305 32.883 32.500 0.130 0.000 0.902 237 K HN 1.454 nan 8.250 nan 0.000 0.515 238 I N -2.938 117.711 120.570 0.133 0.000 3.145 238 I HA 0.487 4.659 4.170 0.003 0.000 0.313 238 I C -2.652 173.482 176.117 0.029 0.000 1.122 238 I CA -3.363 57.957 61.300 0.034 0.000 0.987 238 I CB 1.708 39.657 38.000 -0.085 0.000 1.236 238 I HN 0.439 nan 8.210 nan 0.000 0.453 239 P HA 0.159 nan 4.420 nan 0.000 0.268 239 P C 0.770 178.077 177.300 0.011 0.000 1.205 239 P CA -0.316 62.786 63.100 0.003 0.000 0.771 239 P CB 0.622 32.309 31.700 -0.022 0.000 0.858 240 M N 3.005 122.628 119.600 0.039 0.000 2.146 240 M HA -0.254 4.228 4.480 0.003 0.000 0.256 240 M C 1.020 177.339 176.300 0.030 0.000 1.075 240 M CA 2.055 57.392 55.300 0.062 0.000 1.082 240 M CB -0.200 32.463 32.600 0.106 0.000 1.355 240 M HN 0.340 nan 8.290 nan 0.000 0.402 241 N N -0.611 118.086 118.700 -0.006 0.000 2.279 241 N HA -0.000 4.742 4.740 0.003 0.000 0.226 241 N C 0.331 175.795 175.510 -0.076 0.000 1.126 241 N CA 0.072 53.096 53.050 -0.044 0.000 0.846 241 N CB 0.181 38.632 38.487 -0.059 0.000 1.050 241 N HN 0.396 nan 8.380 nan 0.000 0.502 242 M N 0.192 119.743 119.600 -0.080 0.000 2.356 242 M HA 0.169 4.651 4.480 0.003 0.000 0.262 242 M C 1.426 177.623 176.300 -0.172 0.000 1.097 242 M CA -0.195 55.028 55.300 -0.128 0.000 0.991 242 M CB 0.041 32.555 32.600 -0.143 0.000 1.450 242 M HN -0.081 nan 8.290 nan 0.000 0.495 243 V N 0.085 119.927 119.914 -0.120 0.000 2.214 243 V HA -0.294 3.828 4.120 0.003 0.000 0.247 243 V C 2.331 178.352 176.094 -0.121 0.000 1.051 243 V CA 2.363 64.600 62.300 -0.104 0.000 1.003 243 V CB -1.174 30.639 31.823 -0.017 0.000 0.635 243 V HN 0.419 nan 8.190 nan 0.000 0.447 244 S N -0.672 114.969 115.700 -0.098 0.000 2.365 244 S HA -0.286 4.186 4.470 0.003 0.000 0.225 244 S C 2.051 176.582 174.600 -0.115 0.000 1.039 244 S CA 1.956 60.099 58.200 -0.095 0.000 1.033 244 S CB -0.396 62.741 63.200 -0.105 0.000 0.887 244 S HN 0.694 nan 8.310 nan 0.000 0.447 245 E N 1.294 121.412 120.200 -0.136 0.000 2.110 245 E HA -0.142 4.210 4.350 0.003 0.000 0.193 245 E C 1.928 178.435 176.600 -0.155 0.000 0.988 245 E CA 1.203 57.522 56.400 -0.135 0.000 0.804 245 E CB -0.125 29.495 29.700 -0.134 0.000 0.745 245 E HN 0.203 nan 8.360 nan 0.000 0.458 246 K N 0.606 120.876 120.400 -0.217 0.000 2.026 246 K HA -0.061 4.261 4.320 0.003 0.000 0.208 246 K C 1.683 178.158 176.600 -0.208 0.000 1.048 246 K CA 1.697 57.805 56.287 -0.298 0.000 0.929 246 K CB -0.289 31.854 32.500 -0.595 0.000 0.713 246 K HN 0.136 nan 8.250 nan 0.000 0.439 247 N N 0.133 118.741 118.700 -0.152 0.000 2.223 247 N HA -0.104 4.638 4.740 0.003 0.000 0.185 247 N C 1.564 177.030 175.510 -0.072 0.000 1.016 247 N CA 1.244 54.247 53.050 -0.078 0.000 0.863 247 N CB -0.340 38.115 38.487 -0.053 0.000 0.983 247 N HN 0.101 nan 8.380 nan 0.000 0.429 248 S N 1.209 116.863 115.700 -0.077 0.000 2.493 248 S HA -0.091 4.381 4.470 0.003 0.000 0.243 248 S C 1.580 176.143 174.600 -0.062 0.000 0.991 248 S CA 0.734 58.898 58.200 -0.061 0.000 0.957 248 S CB -0.111 63.050 63.200 -0.064 0.000 0.756 248 S HN 0.456 nan 8.310 nan 0.000 0.521 249 Q N 0.046 119.802 119.800 -0.074 0.000 2.451 249 Q HA 0.288 4.630 4.340 0.003 0.000 0.206 249 Q C 0.436 176.401 176.000 -0.060 0.000 0.947 249 Q CA 0.208 55.970 55.803 -0.067 0.000 0.937 249 Q CB 0.189 28.881 28.738 -0.076 0.000 1.025 249 Q HN 0.480 nan 8.270 nan 0.000 0.511 250 A N -0.047 122.738 122.820 -0.059 0.000 2.354 250 A HA 0.424 4.745 4.320 0.003 0.000 0.321 250 A C 0.542 178.087 177.584 -0.065 0.000 1.125 250 A CA -0.633 51.368 52.037 -0.059 0.000 0.799 250 A CB 0.824 19.791 19.000 -0.055 0.000 1.293 250 A HN 0.152 nan 8.150 nan 0.000 0.452 251 I N 0.423 120.949 120.570 -0.073 0.000 2.286 251 I HA -0.054 4.118 4.170 0.003 0.000 0.248 251 I C 1.264 177.326 176.117 -0.093 0.000 1.115 251 I CA 1.822 63.072 61.300 -0.083 0.000 1.392 251 I CB -0.111 37.832 38.000 -0.095 0.000 1.065 251 I HN 0.669 nan 8.210 nan 0.000 0.418 252 A N 0.153 122.917 122.820 -0.093 0.000 2.539 252 A HA 0.845 5.167 4.320 0.003 0.000 0.296 252 A C -1.104 176.423 177.584 -0.095 0.000 1.073 252 A CA -0.358 51.616 52.037 -0.104 0.000 0.700 252 A CB 1.365 20.290 19.000 -0.124 0.000 1.296 252 A HN 0.102 nan 8.150 nan 0.000 0.405 253 A N 0.727 123.484 122.820 -0.105 0.000 2.371 253 A HA 0.728 5.050 4.320 0.003 0.000 0.311 253 A C -1.202 176.298 177.584 -0.140 0.000 1.068 253 A CA -0.424 51.552 52.037 -0.101 0.000 0.744 253 A CB 1.123 20.070 19.000 -0.089 0.000 1.239 253 A HN 1.603 nan 8.150 nan 0.000 0.435 254 L N 2.866 124.015 121.223 -0.123 0.000 2.325 254 L HA 0.683 5.024 4.340 0.003 0.000 0.278 254 L C -1.046 175.735 176.870 -0.149 0.000 1.023 254 L CA -0.449 54.284 54.840 -0.178 0.000 0.811 254 L CB 1.313 43.238 42.059 -0.223 0.000 1.249 254 L HN 0.546 nan 8.230 nan 0.000 0.431 255 I N 5.954 126.343 120.570 -0.302 0.000 2.389 255 I HA 0.371 4.543 4.170 0.003 0.000 0.288 255 I C -0.028 175.856 176.117 -0.388 0.000 0.999 255 I CA -0.438 60.627 61.300 -0.391 0.000 1.129 255 I CB 1.333 38.942 38.000 -0.651 0.000 1.288 255 I HN 0.615 nan 8.210 nan 0.000 0.444 256 I N 2.128 122.566 120.570 -0.220 0.000 2.577 256 I HA 0.818 4.990 4.170 0.003 0.000 0.305 256 I C 0.774 176.946 176.117 0.093 0.000 0.986 256 I CA -0.624 60.600 61.300 -0.127 0.000 1.189 256 I CB 1.753 39.704 38.000 -0.082 0.000 1.355 256 I HN 0.538 nan 8.210 nan 0.000 0.476 257 G N 2.278 111.206 108.800 0.213 0.000 2.614 257 G HA2 0.288 4.249 3.960 0.003 0.000 0.239 257 G HA3 0.288 4.249 3.960 0.003 0.000 0.239 257 G C -0.895 174.200 174.900 0.325 0.000 1.240 257 G CA 0.174 45.489 45.100 0.360 0.000 0.842 257 G HN 0.911 nan 8.290 nan 0.000 0.584 258 D N -0.095 120.508 120.400 0.337 0.000 2.633 258 D HA 0.059 4.700 4.640 0.003 0.000 0.198 258 D C 0.915 177.294 176.300 0.132 0.000 1.273 258 D CA -0.643 53.505 54.000 0.247 0.000 0.830 258 D CB 1.037 42.074 40.800 0.394 0.000 1.771 258 D HN 0.303 nan 8.370 nan 0.000 0.547 259 K N 1.564 121.992 120.400 0.046 0.000 2.286 259 K HA -0.127 4.195 4.320 0.003 0.000 0.203 259 K C 1.236 177.793 176.600 -0.071 0.000 1.045 259 K CA 1.095 57.382 56.287 0.000 0.000 0.935 259 K CB 0.034 32.532 32.500 -0.002 0.000 0.737 259 K HN 0.444 nan 8.250 nan 0.000 0.460 260 N N -0.775 117.802 118.700 -0.206 0.000 2.459 260 N HA -0.107 4.635 4.740 0.003 0.000 0.181 260 N C 0.959 176.158 175.510 -0.518 0.000 1.046 260 N CA 0.799 53.590 53.050 -0.432 0.000 0.904 260 N CB 0.141 38.219 38.487 -0.682 0.000 0.964 260 N HN 0.288 nan 8.380 nan 0.000 0.444 261 Y N -0.042 120.222 120.300 -0.060 0.000 2.673 261 Y HA 0.214 4.766 4.550 0.003 0.000 0.278 261 Y C 0.345 176.151 175.900 -0.157 0.000 1.127 261 Y CA -0.956 57.110 58.100 -0.056 0.000 1.261 261 Y CB -0.294 38.151 38.460 -0.025 0.000 1.412 261 Y HN -0.200 nan 8.280 nan 0.000 0.496 262 N N 2.944 121.590 118.700 -0.090 0.000 1.691 262 N HA -0.190 4.552 4.740 0.003 0.000 0.344 262 N C -0.296 175.133 175.510 -0.134 0.000 1.264 262 N CA 1.524 54.455 53.050 -0.198 0.000 0.780 262 N CB -0.335 38.131 38.487 -0.036 0.000 1.003 262 N HN 0.392 nan 8.380 nan 0.000 0.515 263 D N -0.687 119.593 120.400 -0.200 0.000 2.860 263 D HA -0.243 4.399 4.640 0.003 0.000 0.229 263 D C 0.604 176.862 176.300 -0.071 0.000 1.169 263 D CA 1.111 55.048 54.000 -0.105 0.000 0.737 263 D CB -0.608 40.160 40.800 -0.053 0.000 1.080 263 D HN 0.683 nan 8.370 nan 0.000 0.424 264 N N -1.401 117.274 118.700 -0.043 0.000 3.225 264 N HA 0.082 4.824 4.740 0.003 0.000 0.250 264 N C -0.583 174.926 175.510 -0.001 0.000 0.980 264 N CA 0.188 53.239 53.050 0.001 0.000 1.117 264 N CB 0.194 38.772 38.487 0.151 0.000 1.488 264 N HN -0.041 nan 8.380 nan 0.000 0.833 265 F N 1.957 121.923 119.950 0.026 0.000 2.394 265 F HA 0.474 5.003 4.527 0.003 0.000 0.340 265 F C 0.428 176.273 175.800 0.075 0.000 1.105 265 F CA -0.575 57.499 58.000 0.123 0.000 1.124 265 F CB 0.920 40.080 39.000 0.267 0.000 1.145 265 F HN 0.013 nan 8.300 nan 0.000 0.505 266 I N 2.574 123.319 120.570 0.292 0.000 2.392 266 I HA 0.245 4.417 4.170 0.003 0.000 0.295 266 I C 0.409 176.670 176.117 0.239 0.000 0.985 266 I CA -0.349 61.084 61.300 0.222 0.000 1.221 266 I CB 1.550 39.650 38.000 0.168 0.000 1.366 266 I HN 0.622 nan 8.210 nan 0.000 0.467 267 T N 3.418 118.043 114.554 0.118 0.000 2.936 267 T HA 0.317 4.669 4.350 0.003 0.000 0.282 267 T C 1.170 175.895 174.700 0.042 0.000 1.003 267 T CA -0.727 61.402 62.100 0.047 0.000 1.005 267 T CB 1.654 70.420 68.868 -0.170 0.000 1.097 267 T HN 0.409 nan 8.240 nan 0.000 0.532 268 L N 0.313 121.583 121.223 0.079 0.000 2.079 268 L HA -0.045 4.297 4.340 0.003 0.000 0.210 268 L C 2.622 179.497 176.870 0.008 0.000 1.081 268 L CA 1.932 56.819 54.840 0.078 0.000 0.752 268 L CB -0.916 41.158 42.059 0.026 0.000 0.896 268 L HN 0.831 nan 8.230 nan 0.000 0.433 269 R N -0.264 120.189 120.500 -0.078 0.000 2.120 269 R HA -0.126 4.216 4.340 0.003 0.000 0.234 269 R C 2.055 178.236 176.300 -0.198 0.000 1.123 269 R CA 1.757 57.774 56.100 -0.138 0.000 0.975 269 R CB -0.993 29.183 30.300 -0.206 0.000 0.866 269 R HN 0.258 nan 8.270 nan 0.000 0.446 270 V N -0.563 119.178 119.914 -0.288 0.000 2.343 270 V HA -0.240 3.881 4.120 0.003 0.000 0.247 270 V C 1.785 177.626 176.094 -0.421 0.000 1.051 270 V CA 2.041 64.080 62.300 -0.436 0.000 1.036 270 V CB -0.596 30.886 31.823 -0.569 0.000 0.654 270 V HN 0.436 nan 8.190 nan 0.000 0.451 271 W N 0.214 121.432 121.300 -0.136 0.000 2.418 271 W HA -0.060 4.602 4.660 0.003 0.000 0.292 271 W C 2.484 178.946 176.519 -0.094 0.000 1.213 271 W CA 0.863 58.122 57.345 -0.144 0.000 1.283 271 W CB -0.214 29.113 29.460 -0.221 0.000 1.119 271 W HN 0.240 nan 8.180 nan 0.000 0.542 272 E N -0.415 119.839 120.200 0.089 0.000 2.150 272 E HA -0.148 4.204 4.350 0.003 0.000 0.193 272 E C 1.914 178.516 176.600 0.003 0.000 0.985 272 E CA 1.698 58.123 56.400 0.043 0.000 0.814 272 E CB -0.362 29.335 29.700 -0.005 0.000 0.752 272 E HN 0.207 nan 8.360 nan 0.000 0.466 273 T N 1.092 115.614 114.554 -0.053 0.000 2.851 273 T HA -0.071 4.281 4.350 0.003 0.000 0.262 273 T C 1.843 176.521 174.700 -0.036 0.000 1.043 273 T CA 0.700 62.756 62.100 -0.074 0.000 1.140 273 T CB -0.087 68.690 68.868 -0.151 0.000 0.872 273 T HN 0.109 nan 8.240 nan 0.000 0.446 274 M N 1.119 120.692 119.600 -0.045 0.000 2.213 274 M HA -0.019 4.463 4.480 0.003 0.000 0.263 274 M C 2.186 178.588 176.300 0.170 0.000 1.062 274 M CA 1.344 56.648 55.300 0.008 0.000 1.105 274 M CB -0.161 32.404 32.600 -0.058 0.000 1.385 274 M HN 0.289 nan 8.290 nan 0.000 0.417 275 A N -0.292 122.628 122.820 0.168 0.000 2.123 275 A HA 0.048 4.370 4.320 0.003 0.000 0.214 275 A C 1.344 178.993 177.584 0.108 0.000 1.152 275 A CA 0.689 52.826 52.037 0.167 0.000 0.728 275 A CB -0.641 18.500 19.000 0.235 0.000 0.814 275 A HN 0.622 nan 8.150 nan 0.000 0.464 276 S N -0.466 115.295 115.700 0.101 0.000 2.626 276 S HA 0.162 4.633 4.470 0.003 0.000 0.257 276 S C 0.451 175.134 174.600 0.138 0.000 1.288 276 S CA 0.445 58.678 58.200 0.055 0.000 0.980 276 S CB 0.651 63.850 63.200 -0.001 0.000 0.975 276 S HN 0.266 nan 8.310 nan 0.000 0.577 277 D N -0.222 120.215 120.400 0.061 0.000 2.328 277 D HA 0.347 4.988 4.640 0.003 0.000 0.221 277 D C 0.313 176.615 176.300 0.004 0.000 1.072 277 D CA 0.150 54.192 54.000 0.071 0.000 0.850 277 D CB -0.201 40.614 40.800 0.026 0.000 0.922 277 D HN 0.768 nan 8.370 nan 0.000 0.516 278 A N -0.163 122.648 122.820 -0.016 0.000 2.312 278 A HA 0.546 4.868 4.320 0.003 0.000 0.328 278 A C -0.233 177.311 177.584 -0.067 0.000 1.158 278 A CA -0.656 51.350 52.037 -0.051 0.000 0.821 278 A CB 1.327 20.293 19.000 -0.057 0.000 1.170 278 A HN 0.037 nan 8.150 nan 0.000 0.490 279 V N 3.431 123.293 119.914 -0.088 0.000 2.479 279 V HA 0.064 4.186 4.120 0.003 0.000 0.281 279 V C 0.646 176.692 176.094 -0.080 0.000 1.031 279 V CA 0.294 62.541 62.300 -0.089 0.000 1.038 279 V CB 0.654 32.385 31.823 -0.153 0.000 0.981 279 V HN 0.908 nan 8.190 nan 0.000 0.478 280 M N 7.315 126.905 119.600 -0.017 0.000 2.193 280 M HA 0.366 4.848 4.480 0.003 0.000 0.342 280 M C -1.000 175.253 176.300 -0.079 0.000 1.413 280 M CA -0.040 55.218 55.300 -0.070 0.000 1.191 280 M CB 0.029 32.565 32.600 -0.107 0.000 1.633 280 M HN 0.499 nan 8.290 nan 0.000 0.458 281 L N 6.972 128.085 121.223 -0.184 0.000 2.295 281 L HA 0.557 4.899 4.340 0.003 0.000 0.285 281 L C -0.659 176.005 176.870 -0.344 0.000 1.035 281 L CA -0.610 54.080 54.840 -0.249 0.000 0.806 281 L CB 1.389 43.308 42.059 -0.235 0.000 1.214 281 L HN 0.711 nan 8.230 nan 0.000 0.426 282 I N 1.811 122.115 120.570 -0.443 0.000 2.474 282 I HA 0.219 4.391 4.170 0.003 0.000 0.294 282 I C -0.195 175.756 176.117 -0.276 0.000 1.005 282 I CA -0.751 60.276 61.300 -0.454 0.000 1.113 282 I CB 2.123 39.758 38.000 -0.609 0.000 1.289 282 I HN 0.500 nan 8.210 nan 0.000 0.436 283 D N 4.752 125.010 120.400 -0.237 0.000 2.401 283 D HA -0.068 4.574 4.640 0.003 0.000 0.254 283 D C 1.063 177.487 176.300 0.206 0.000 1.192 283 D CA 0.390 54.342 54.000 -0.079 0.000 0.885 283 D CB 1.185 41.940 40.800 -0.076 0.000 1.147 283 D HN 0.593 nan 8.370 nan 0.000 0.478 284 E N 3.529 123.898 120.200 0.281 0.000 2.136 284 E HA -0.279 4.073 4.350 0.003 0.000 0.202 284 E C 1.258 178.025 176.600 0.277 0.000 1.019 284 E CA 1.882 58.485 56.400 0.339 0.000 0.819 284 E CB 0.055 29.905 29.700 0.251 0.000 0.739 284 E HN 0.670 nan 8.360 nan 0.000 0.458 285 E N -1.015 119.328 120.200 0.238 0.000 2.204 285 E HA -0.180 4.172 4.350 0.003 0.000 0.195 285 E C 1.890 178.612 176.600 0.205 0.000 0.990 285 E CA 0.807 57.322 56.400 0.191 0.000 0.821 285 E CB -0.332 29.472 29.700 0.174 0.000 0.750 285 E HN 0.373 nan 8.360 nan 0.000 0.477 286 F N 1.703 121.731 119.950 0.129 0.000 2.234 286 F HA -0.136 4.393 4.527 0.003 0.000 0.299 286 F C 0.650 176.530 175.800 0.133 0.000 1.087 286 F CA 1.255 59.325 58.000 0.118 0.000 1.340 286 F CB 0.520 39.560 39.000 0.067 0.000 1.031 286 F HN -0.178 nan 8.300 nan 0.000 0.500 287 D N -0.681 119.897 120.400 0.296 0.000 2.823 287 D HA 0.076 4.717 4.640 0.003 0.000 0.255 287 D C 0.917 177.339 176.300 0.203 0.000 1.257 287 D CA 0.586 54.720 54.000 0.223 0.000 0.803 287 D CB -0.070 40.968 40.800 0.397 0.000 1.384 287 D HN 0.142 nan 8.370 nan 0.000 0.541 288 T N -0.756 113.858 114.554 0.100 0.000 2.849 288 T HA -0.162 4.189 4.350 0.003 0.000 0.270 288 T C 1.369 176.015 174.700 -0.090 0.000 1.066 288 T CA 0.794 62.913 62.100 0.032 0.000 1.130 288 T CB -0.012 68.856 68.868 0.001 0.000 0.864 288 T HN 0.061 nan 8.240 nan 0.000 0.481 289 K N 0.502 120.867 120.400 -0.058 0.000 2.404 289 K HA 0.106 4.428 4.320 0.003 0.000 0.194 289 K C 0.050 176.606 176.600 -0.074 0.000 1.023 289 K CA 0.038 56.249 56.287 -0.125 0.000 1.094 289 K CB -0.507 31.954 32.500 -0.065 0.000 0.841 289 K HN 0.741 nan 8.250 nan 0.000 0.523 290 H N 0.154 119.120 119.070 -0.173 0.000 2.692 290 H HA -0.162 4.395 4.556 0.003 0.000 0.316 290 H C 0.920 176.249 175.328 0.001 0.000 1.176 290 H CA 0.021 55.973 56.048 -0.159 0.000 1.142 290 H CB -1.002 28.583 29.762 -0.294 0.000 1.475 290 H HN 0.197 nan 8.280 nan 0.000 0.423 291 R N 0.220 120.800 120.500 0.133 0.000 2.115 291 R HA -0.048 4.294 4.340 0.003 0.000 0.230 291 R C 2.212 178.555 176.300 0.073 0.000 1.111 291 R CA 1.578 57.726 56.100 0.081 0.000 0.976 291 R CB 0.106 30.436 30.300 0.050 0.000 0.870 291 R HN 0.476 nan 8.270 nan 0.000 0.445 292 I N 0.346 120.969 120.570 0.089 0.000 2.193 292 I HA -0.108 4.064 4.170 0.003 0.000 0.240 292 I C 0.893 176.966 176.117 -0.073 0.000 1.084 292 I CA 1.179 62.464 61.300 -0.024 0.000 1.365 292 I CB 0.133 38.098 38.000 -0.058 0.000 1.064 292 I HN -0.004 nan 8.210 nan 0.000 0.410 293 I N 0.622 121.187 120.570 -0.009 0.000 2.548 293 I HA 0.117 4.289 4.170 0.003 0.000 0.287 293 I C -0.622 175.522 176.117 0.045 0.000 1.103 293 I CA -0.472 60.750 61.300 -0.130 0.000 1.049 293 I CB 1.805 39.502 38.000 -0.505 0.000 1.232 293 I HN -0.046 nan 8.210 nan 0.000 0.429 294 N N 5.088 123.806 118.700 0.030 0.000 3.303 294 N HA 0.089 4.831 4.740 0.003 0.000 0.304 294 N C -1.151 174.434 175.510 0.125 0.000 1.302 294 N CA 0.276 53.388 53.050 0.104 0.000 1.213 294 N CB 0.102 38.631 38.487 0.069 0.000 1.481 294 N HN 0.464 nan 8.380 nan 0.000 0.546 295 D N 0.168 120.683 120.400 0.191 0.000 2.452 295 D HA 0.168 4.810 4.640 0.003 0.000 0.226 295 D C 0.492 177.008 176.300 0.359 0.000 1.366 295 D CA -0.417 53.743 54.000 0.266 0.000 0.986 295 D CB 1.181 42.183 40.800 0.337 0.000 1.420 295 D HN 0.221 nan 8.370 nan 0.000 0.583 296 A N 4.021 127.006 122.820 0.274 0.000 2.084 296 A HA -0.207 4.115 4.320 0.003 0.000 0.221 296 A C 1.877 179.611 177.584 0.249 0.000 1.161 296 A CA 1.193 53.384 52.037 0.257 0.000 0.653 296 A CB -0.245 18.887 19.000 0.218 0.000 0.802 296 A HN 0.646 nan 8.150 nan 0.000 0.457 297 R N -1.849 118.761 120.500 0.183 0.000 2.241 297 R HA -0.079 4.263 4.340 0.003 0.000 0.224 297 R C 0.764 176.974 176.300 -0.151 0.000 1.101 297 R CA 1.156 57.253 56.100 -0.004 0.000 0.995 297 R CB -0.332 29.900 30.300 -0.113 0.000 0.870 297 R HN 0.599 nan 8.270 nan 0.000 0.463 298 F N -1.204 118.720 119.950 -0.045 0.000 2.765 298 F HA 0.129 4.657 4.527 0.003 0.000 0.302 298 F C 0.071 175.600 175.800 -0.452 0.000 1.111 298 F CA -0.021 57.828 58.000 -0.252 0.000 1.359 298 F CB 0.227 39.020 39.000 -0.345 0.000 1.097 298 F HN -0.146 nan 8.300 nan 0.000 0.577 299 Y N -0.217 120.063 120.300 -0.034 0.000 2.377 299 Y HA 0.544 5.096 4.550 0.003 0.000 0.339 299 Y C 0.045 175.927 175.900 -0.029 0.000 1.011 299 Y CA -1.948 56.111 58.100 -0.068 0.000 1.093 299 Y CB 1.518 39.898 38.460 -0.134 0.000 1.201 299 Y HN -0.267 nan 8.280 nan 0.000 0.455 300 V N -0.220 119.750 119.914 0.093 0.000 2.823 300 V HA 0.553 4.675 4.120 0.003 0.000 0.312 300 V C -0.383 175.838 176.094 0.213 0.000 1.072 300 V CA -0.746 61.623 62.300 0.114 0.000 0.937 300 V CB 2.321 34.171 31.823 0.046 0.000 1.013 300 V HN 0.891 nan 8.190 nan 0.000 0.430 301 N N 2.223 121.074 118.700 0.251 0.000 2.407 301 N HA 0.099 4.840 4.740 0.003 0.000 0.182 301 N C 0.032 175.712 175.510 0.284 0.000 1.079 301 N CA 0.792 54.002 53.050 0.267 0.000 0.882 301 N CB 0.502 39.087 38.487 0.163 0.000 1.106 301 N HN 0.968 nan 8.380 nan 0.000 0.461 302 N N -0.481 118.362 118.700 0.239 0.000 3.364 302 N HA 0.099 4.841 4.740 0.003 0.000 0.294 302 N C 0.382 175.882 175.510 -0.017 0.000 1.562 302 N CA -0.560 52.458 53.050 -0.053 0.000 0.862 302 N CB 1.489 39.931 38.487 -0.075 0.000 1.691 302 N HN -0.284 nan 8.380 nan 0.000 0.572 303 R N -0.282 120.101 120.500 -0.195 0.000 2.080 303 R HA -0.058 4.284 4.340 0.003 0.000 0.236 303 R C 1.885 178.203 176.300 0.031 0.000 1.137 303 R CA 2.278 58.341 56.100 -0.062 0.000 0.943 303 R CB -0.832 29.412 30.300 -0.092 0.000 0.846 303 R HN 0.666 nan 8.270 nan 0.000 0.431 304 A N 0.759 123.588 122.820 0.015 0.000 1.908 304 A HA -0.258 4.064 4.320 0.003 0.000 0.218 304 A C 2.021 179.632 177.584 0.045 0.000 1.181 304 A CA 1.901 53.955 52.037 0.028 0.000 0.627 304 A CB -0.616 18.396 19.000 0.020 0.000 0.818 304 A HN 0.639 nan 8.150 nan 0.000 0.445 305 E N -0.579 119.660 120.200 0.064 0.000 2.106 305 E HA -0.146 4.206 4.350 0.003 0.000 0.192 305 E C 1.935 178.577 176.600 0.070 0.000 0.984 305 E CA 0.918 57.361 56.400 0.071 0.000 0.806 305 E CB -0.154 29.604 29.700 0.096 0.000 0.750 305 E HN 0.464 nan 8.360 nan 0.000 0.458 306 L N 1.226 122.518 121.223 0.116 0.000 2.046 306 L HA -0.158 4.184 4.340 0.003 0.000 0.208 306 L C 2.083 178.975 176.870 0.036 0.000 1.077 306 L CA 1.609 56.504 54.840 0.092 0.000 0.747 306 L CB -0.673 41.513 42.059 0.212 0.000 0.896 306 L HN 0.325 nan 8.230 nan 0.000 0.432 307 I N 0.141 120.736 120.570 0.042 0.000 2.179 307 I HA -0.311 3.861 4.170 0.003 0.000 0.242 307 I C 2.271 178.393 176.117 0.008 0.000 1.088 307 I CA 1.632 62.943 61.300 0.019 0.000 1.357 307 I CB -0.367 37.648 38.000 0.025 0.000 1.051 307 I HN 0.296 nan 8.210 nan 0.000 0.409 308 D N 0.847 121.257 120.400 0.017 0.000 2.087 308 D HA -0.259 4.383 4.640 0.003 0.000 0.192 308 D C 2.273 178.570 176.300 -0.005 0.000 0.993 308 D CA 1.503 55.512 54.000 0.015 0.000 0.828 308 D CB 0.030 40.842 40.800 0.019 0.000 0.968 308 D HN -0.084 nan 8.370 nan 0.000 0.448 309 R N -0.148 120.340 120.500 -0.020 0.000 2.091 309 R HA -0.084 4.258 4.340 0.003 0.000 0.238 309 R C 2.188 178.440 176.300 -0.079 0.000 1.136 309 R CA 1.117 57.184 56.100 -0.056 0.000 0.959 309 R CB -0.773 29.483 30.300 -0.074 0.000 0.856 309 R HN 0.194 nan 8.270 nan 0.000 0.437 310 V N 1.105 120.976 119.914 -0.072 0.000 2.427 310 V HA -0.181 3.940 4.120 0.003 0.000 0.248 310 V C 1.774 177.801 176.094 -0.112 0.000 1.051 310 V CA 1.824 64.067 62.300 -0.094 0.000 1.048 310 V CB -0.558 31.217 31.823 -0.081 0.000 0.666 310 V HN 0.371 nan 8.190 nan 0.000 0.456 311 N N -0.034 118.618 118.700 -0.080 0.000 2.270 311 N HA -0.138 4.604 4.740 0.003 0.000 0.181 311 N C 1.895 177.357 175.510 -0.080 0.000 1.016 311 N CA 0.969 53.954 53.050 -0.109 0.000 0.870 311 N CB -0.086 38.420 38.487 0.031 0.000 0.979 311 N HN 0.435 nan 8.380 nan 0.000 0.431 312 E N 0.964 121.154 120.200 -0.017 0.000 2.077 312 E HA 0.019 4.370 4.350 0.003 0.000 0.193 312 E C 2.014 178.584 176.600 -0.051 0.000 0.989 312 E CA 0.540 56.943 56.400 0.005 0.000 0.800 312 E CB -0.228 29.460 29.700 -0.019 0.000 0.746 312 E HN 0.301 nan 8.360 nan 0.000 0.452 313 L N 0.175 121.336 121.223 -0.103 0.000 2.201 313 L HA -0.125 4.217 4.340 0.003 0.000 0.212 313 L C 2.120 178.909 176.870 -0.135 0.000 1.105 313 L CA 1.019 55.787 54.840 -0.120 0.000 0.775 313 L CB -0.210 41.767 42.059 -0.138 0.000 0.913 313 L HN 0.068 nan 8.230 nan 0.000 0.440 314 K N -1.071 119.202 120.400 -0.211 0.000 2.116 314 K HA -0.053 4.269 4.320 0.003 0.000 0.203 314 K C 1.723 178.164 176.600 -0.265 0.000 1.052 314 K CA 0.718 56.839 56.287 -0.276 0.000 0.952 314 K CB -0.033 32.224 32.500 -0.404 0.000 0.729 314 K HN 0.386 nan 8.250 nan 0.000 0.446 315 H N -0.464 118.585 119.070 -0.035 0.000 2.547 315 H HA 0.117 4.675 4.556 0.003 0.000 0.266 315 H C 0.177 175.487 175.328 -0.030 0.000 0.988 315 H CA 0.385 56.416 56.048 -0.029 0.000 1.147 315 H CB 0.561 30.308 29.762 -0.025 0.000 1.365 315 H HN -0.066 nan 8.280 nan 0.000 0.589 316 S N 0.824 116.547 115.700 0.039 0.000 2.496 316 S HA 0.083 4.554 4.470 0.003 0.000 0.221 316 S C 0.279 174.868 174.600 -0.019 0.000 1.260 316 S CA -0.730 57.478 58.200 0.014 0.000 1.181 316 S CB 0.765 63.971 63.200 0.009 0.000 1.136 316 S HN 0.102 nan 8.310 nan 0.000 0.467 317 D N 3.160 123.550 120.400 -0.017 0.000 2.350 317 D HA -0.051 4.591 4.640 0.003 0.000 0.216 317 D C 1.514 177.798 176.300 -0.026 0.000 0.968 317 D CA 1.034 55.017 54.000 -0.027 0.000 0.894 317 D CB 0.345 41.133 40.800 -0.020 0.000 0.909 317 D HN 0.416 nan 8.370 nan 0.000 0.520 318 V N 0.120 120.022 119.914 -0.020 0.000 2.346 318 V HA -0.115 4.006 4.120 0.003 0.000 0.244 318 V C 2.362 178.440 176.094 -0.027 0.000 1.037 318 V CA 1.071 63.360 62.300 -0.018 0.000 1.029 318 V CB -0.427 31.390 31.823 -0.010 0.000 0.663 318 V HN 0.249 nan 8.190 nan 0.000 0.454 319 L N 0.506 121.708 121.223 -0.035 0.000 2.046 319 L HA -0.147 4.195 4.340 0.003 0.000 0.208 319 L C 2.547 179.370 176.870 -0.079 0.000 1.077 319 L CA 2.076 56.883 54.840 -0.054 0.000 0.747 319 L CB -0.717 41.306 42.059 -0.060 0.000 0.896 319 L HN 0.183 nan 8.230 nan 0.000 0.432 320 R N -0.403 120.050 120.500 -0.078 0.000 2.083 320 R HA -0.202 4.140 4.340 0.003 0.000 0.237 320 R C 2.354 178.608 176.300 -0.077 0.000 1.137 320 R CA 1.953 57.997 56.100 -0.093 0.000 0.951 320 R CB -0.146 30.105 30.300 -0.083 0.000 0.851 320 R HN 0.381 nan 8.270 nan 0.000 0.434 321 K N 0.053 120.423 120.400 -0.051 0.000 2.057 321 K HA -0.179 4.142 4.320 0.003 0.000 0.207 321 K C 2.109 178.693 176.600 -0.026 0.000 1.049 321 K CA 1.493 57.759 56.287 -0.035 0.000 0.931 321 K CB -0.125 32.364 32.500 -0.018 0.000 0.714 321 K HN 0.298 nan 8.250 nan 0.000 0.440 322 E N 0.936 121.123 120.200 -0.021 0.000 2.077 322 E HA -0.191 4.161 4.350 0.003 0.000 0.193 322 E C 1.987 178.601 176.600 0.023 0.000 0.989 322 E CA 1.146 57.547 56.400 0.001 0.000 0.800 322 E CB 0.050 29.750 29.700 -0.000 0.000 0.746 322 E HN 0.273 nan 8.360 nan 0.000 0.452 323 M N 0.482 120.076 119.600 -0.010 0.000 2.175 323 M HA -0.128 4.354 4.480 0.003 0.000 0.264 323 M C 2.430 178.808 176.300 0.129 0.000 1.063 323 M CA 0.738 56.070 55.300 0.053 0.000 1.119 323 M CB -0.106 32.317 32.600 -0.295 0.000 1.377 323 M HN 0.221 nan 8.290 nan 0.000 0.415 324 L N 0.114 121.316 121.223 -0.035 0.000 2.093 324 L HA -0.143 4.199 4.340 0.003 0.000 0.208 324 L C 2.573 179.302 176.870 -0.235 0.000 1.085 324 L CA 2.209 56.944 54.840 -0.176 0.000 0.755 324 L CB -0.690 41.265 42.059 -0.173 0.000 0.904 324 L HN 0.389 nan 8.230 nan 0.000 0.435 325 S N -1.042 114.621 115.700 -0.062 0.000 2.461 325 S HA -0.071 4.401 4.470 0.003 0.000 0.228 325 S C 1.949 176.568 174.600 0.031 0.000 1.005 325 S CA 0.417 58.623 58.200 0.010 0.000 0.942 325 S CB -0.313 62.908 63.200 0.037 0.000 0.776 325 S HN 0.441 nan 8.310 nan 0.000 0.514 326 I N 2.375 122.971 120.570 0.043 0.000 2.286 326 I HA -0.193 3.979 4.170 0.003 0.000 0.245 326 I C 3.013 179.102 176.117 -0.046 0.000 1.104 326 I CA 1.547 62.871 61.300 0.040 0.000 1.397 326 I CB -0.404 37.675 38.000 0.133 0.000 1.072 326 I HN 0.552 nan 8.210 nan 0.000 0.417 327 Q N 0.144 119.891 119.800 -0.089 0.000 2.119 327 Q HA -0.228 4.114 4.340 0.003 0.000 0.201 327 Q C 1.975 177.986 176.000 0.018 0.000 0.972 327 Q CA 1.402 57.109 55.803 -0.160 0.000 0.847 327 Q CB -0.408 28.229 28.738 -0.168 0.000 0.903 327 Q HN 0.487 nan 8.270 nan 0.000 0.433 328 H N 0.905 119.977 119.070 0.002 0.000 2.423 328 H HA -0.056 4.502 4.556 0.003 0.000 0.297 328 H C 1.352 176.689 175.328 0.014 0.000 1.075 328 H CA 1.516 57.574 56.048 0.017 0.000 1.342 328 H CB -0.317 29.457 29.762 0.022 0.000 1.395 328 H HN 0.538 nan 8.280 nan 0.000 0.530 329 D N 0.069 120.547 120.400 0.130 0.000 2.144 329 D HA -0.108 4.534 4.640 0.003 0.000 0.199 329 D C 2.059 178.389 176.300 0.051 0.000 0.984 329 D CA 0.573 54.616 54.000 0.072 0.000 0.834 329 D CB 0.027 40.856 40.800 0.049 0.000 0.955 329 D HN 0.091 nan 8.370 nan 0.000 0.465 330 I N 0.696 121.288 120.570 0.038 0.000 2.252 330 I HA -0.164 4.008 4.170 0.003 0.000 0.245 330 I C 2.504 178.672 176.117 0.085 0.000 1.102 330 I CA 0.742 62.063 61.300 0.036 0.000 1.385 330 I CB -1.137 36.851 38.000 -0.020 0.000 1.064 330 I HN 0.267 nan 8.210 nan 0.000 0.414 331 L N 0.851 122.143 121.223 0.115 0.000 2.017 331 L HA -0.242 4.100 4.340 0.003 0.000 0.208 331 L C 2.164 179.036 176.870 0.003 0.000 1.073 331 L CA 1.800 56.716 54.840 0.126 0.000 0.745 331 L CB -0.385 41.770 42.059 0.160 0.000 0.894 331 L HN 0.265 nan 8.230 nan 0.000 0.432 332 N N -0.463 118.248 118.700 0.019 0.000 2.120 332 N HA -0.216 4.526 4.740 0.003 0.000 0.188 332 N C 1.704 177.204 175.510 -0.016 0.000 1.024 332 N CA 1.474 54.518 53.050 -0.010 0.000 0.852 332 N CB -0.009 38.486 38.487 0.013 0.000 1.003 332 N HN 0.315 nan 8.380 nan 0.000 0.424 333 K N -0.089 120.316 120.400 0.007 0.000 2.147 333 K HA -0.040 4.282 4.320 0.003 0.000 0.205 333 K C 1.811 178.411 176.600 0.000 0.000 1.049 333 K CA 1.141 57.434 56.287 0.010 0.000 0.936 333 K CB -0.028 32.487 32.500 0.025 0.000 0.722 333 K HN 0.173 nan 8.250 nan 0.000 0.446 334 T N 0.713 115.258 114.554 -0.015 0.000 2.857 334 T HA -0.045 4.307 4.350 0.003 0.000 0.266 334 T C 1.633 176.264 174.700 -0.115 0.000 1.048 334 T CA 0.923 62.990 62.100 -0.056 0.000 1.139 334 T CB -0.010 68.806 68.868 -0.086 0.000 0.874 334 T HN 0.209 nan 8.240 nan 0.000 0.455 335 R N 0.882 121.282 120.500 -0.166 0.000 2.235 335 R HA 0.200 4.542 4.340 0.003 0.000 0.213 335 R C 2.404 178.674 176.300 -0.049 0.000 1.059 335 R CA 0.717 56.715 56.100 -0.169 0.000 0.997 335 R CB -0.134 30.024 30.300 -0.236 0.000 0.884 335 R HN 0.282 nan 8.270 nan 0.000 0.462 336 A N 0.990 123.792 122.820 -0.030 0.000 2.169 336 A HA -0.027 4.295 4.320 0.003 0.000 0.212 336 A C 1.217 178.804 177.584 0.005 0.000 1.153 336 A CA 0.703 52.735 52.037 -0.008 0.000 0.756 336 A CB 0.146 19.145 19.000 -0.001 0.000 0.813 336 A HN 0.104 nan 8.150 nan 0.000 0.471 337 K N -0.111 120.296 120.400 0.013 0.000 2.570 337 K HA 0.135 4.457 4.320 0.003 0.000 0.210 337 K C 1.224 177.831 176.600 0.012 0.000 1.048 337 K CA -0.170 56.134 56.287 0.028 0.000 1.167 337 K CB 0.333 32.863 32.500 0.051 0.000 0.892 337 K HN 0.425 nan 8.250 nan 0.000 0.480 338 K N 1.542 121.917 120.400 -0.041 0.000 2.032 338 K HA -0.205 4.117 4.320 0.003 0.000 0.209 338 K C 1.971 178.560 176.600 -0.019 0.000 1.048 338 K CA 1.624 57.809 56.287 -0.170 0.000 0.927 338 K CB -0.062 32.378 32.500 -0.099 0.000 0.712 338 K HN 0.223 nan 8.250 nan 0.000 0.441 339 A N 1.107 123.935 122.820 0.013 0.000 1.908 339 A HA -0.226 4.096 4.320 0.003 0.000 0.218 339 A C 1.885 179.502 177.584 0.055 0.000 1.181 339 A CA 2.081 54.138 52.037 0.032 0.000 0.627 339 A CB -0.569 18.444 19.000 0.022 0.000 0.818 339 A HN 0.474 nan 8.150 nan 0.000 0.445 340 E N -1.592 118.649 120.200 0.069 0.000 2.072 340 E HA -0.189 4.163 4.350 0.003 0.000 0.191 340 E C 1.587 178.274 176.600 0.145 0.000 0.985 340 E CA 1.332 57.785 56.400 0.089 0.000 0.801 340 E CB -0.313 29.441 29.700 0.090 0.000 0.750 340 E HN 0.839 nan 8.360 nan 0.000 0.452 341 W N 1.638 122.907 121.300 -0.052 0.000 2.358 341 W HA -0.191 4.471 4.660 0.003 0.000 0.303 341 W C 1.905 178.506 176.519 0.136 0.000 1.208 341 W CA 1.681 59.023 57.345 -0.004 0.000 1.274 341 W CB -0.118 29.160 29.460 -0.304 0.000 1.138 341 W HN 0.053 nan 8.180 nan 0.000 0.515 342 Q N -0.257 119.615 119.800 0.120 0.000 2.050 342 Q HA -0.223 4.119 4.340 0.003 0.000 0.202 342 Q C 1.835 177.802 176.000 -0.056 0.000 0.980 342 Q CA 1.802 57.588 55.803 -0.029 0.000 0.840 342 Q CB -0.528 28.239 28.738 0.048 0.000 0.898 342 Q HN 0.241 nan 8.270 nan 0.000 0.424 343 D N 0.512 120.903 120.400 -0.014 0.000 2.117 343 D HA -0.135 4.506 4.640 0.003 0.000 0.197 343 D C 1.819 178.077 176.300 -0.071 0.000 0.987 343 D CA 1.323 55.301 54.000 -0.036 0.000 0.829 343 D CB -0.146 40.649 40.800 -0.007 0.000 0.961 343 D HN 0.256 nan 8.370 nan 0.000 0.460 344 A N 0.510 123.319 122.820 -0.019 0.000 1.933 344 A HA -0.188 4.134 4.320 0.003 0.000 0.218 344 A C 2.076 179.521 177.584 -0.232 0.000 1.175 344 A CA 1.015 53.053 52.037 0.002 0.000 0.628 344 A CB -0.899 18.224 19.000 0.205 0.000 0.814 344 A HN 0.242 nan 8.150 nan 0.000 0.444 345 F N 0.680 120.264 119.950 -0.611 0.000 2.113 345 F HA -0.084 4.445 4.527 0.003 0.000 0.297 345 F C 2.143 177.559 175.800 -0.639 0.000 1.103 345 F CA 1.991 59.318 58.000 -1.121 0.000 1.248 345 F CB -0.219 38.009 39.000 -1.287 0.000 0.999 345 F HN 0.114 nan 8.300 nan 0.000 0.475 346 K N 0.197 120.342 120.400 -0.425 0.000 2.063 346 K HA -0.228 4.094 4.320 0.003 0.000 0.208 346 K C 2.262 178.616 176.600 -0.410 0.000 1.048 346 K CA 1.492 57.549 56.287 -0.384 0.000 0.928 346 K CB -0.351 32.044 32.500 -0.176 0.000 0.713 346 K HN 0.090 nan 8.250 nan 0.000 0.442 347 K N 1.521 121.734 120.400 -0.312 0.000 2.032 347 K HA -0.134 4.188 4.320 0.003 0.000 0.209 347 K C 2.034 178.458 176.600 -0.294 0.000 1.048 347 K CA 1.748 57.896 56.287 -0.232 0.000 0.927 347 K CB -0.298 32.116 32.500 -0.143 0.000 0.712 347 K HN 0.126 nan 8.250 nan 0.000 0.441 348 A N 1.887 124.454 122.820 -0.423 0.000 1.940 348 A HA -0.139 4.182 4.320 0.003 0.000 0.219 348 A C 2.015 179.319 177.584 -0.467 0.000 1.176 348 A CA 1.697 53.482 52.037 -0.420 0.000 0.631 348 A CB -0.685 17.973 19.000 -0.570 0.000 0.814 348 A HN 0.559 nan 8.150 nan 0.000 0.446 349 I N -4.773 115.350 120.570 -0.745 0.000 3.812 349 I HA 0.189 4.361 4.170 0.003 0.000 0.319 349 I C -0.818 174.965 176.117 -0.558 0.000 1.353 349 I CA -0.037 60.685 61.300 -0.963 0.000 1.170 349 I CB -0.314 36.961 38.000 -1.209 0.000 1.057 349 I HN 0.040 nan 8.210 nan 0.000 0.411 350 D N 1.777 122.010 120.400 -0.278 0.000 2.699 350 D HA -0.141 4.501 4.640 0.003 0.000 0.239 350 D C -0.180 176.041 176.300 -0.132 0.000 1.136 350 D CA 0.768 54.693 54.000 -0.125 0.000 0.668 350 D CB -1.166 39.644 40.800 0.016 0.000 1.060 350 D HN 0.481 nan 8.370 nan 0.000 0.429 351 L N 0.000 121.115 121.223 -0.180 0.000 2.949 351 L HA 0.000 4.342 4.340 0.003 0.000 0.249 351 L CA 0.000 54.760 54.840 -0.134 0.000 0.813 351 L CB 0.000 41.963 42.059 -0.159 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502