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 3b7q_1_B DATA FIRST_RESID 3 DATA SEQUENCE TSILDTYPQI CSPNALPGTP GNLTKEQEEA LLQFRSILLE KNYKERLDDS DATA SEQUENCE TLLRFLRARK FDINASVEMF VETERWREEY GANTIIEDYE NNKEAEDKER DATA SEQUENCE IKLAKMYPQY YHHVDKDGRP LYFEELGGIN LKKMYKITTE KQMLRNLVKE DATA SEQUENCE YELFATYRVP ACSRRAGYLI ETSCTVLDLK GISLSNAYHV LSYIKDVADI DATA SEQUENCE SQNYYPERMG KFYIIHSPFG FSTMFKMVKP FLDPVTVSKI FILGSSYKKE DATA SEQUENCE LLKQIPIENL PVKYGGTSVL HNPNDKFYYS DIGPWRDPRY IGPEGEIPNI DATA SEQUENCE FGKFTVT 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.715 174.700 0.025 0.000 1.109 3 T CA 0.000 62.112 62.100 0.020 0.000 1.349 3 T CB 0.000 68.881 68.868 0.022 0.000 0.612 4 S N 1.581 117.294 115.700 0.022 0.000 2.579 4 S HA 0.332 4.807 4.470 0.009 0.000 0.275 4 S C 1.552 176.178 174.600 0.044 0.000 1.345 4 S CA -0.561 57.656 58.200 0.028 0.000 1.031 4 S CB 0.190 63.399 63.200 0.016 0.000 0.892 4 S HN 0.705 nan 8.310 nan 0.000 0.529 5 I N 4.419 125.031 120.570 0.070 0.000 2.394 5 I HA -0.111 4.064 4.170 0.009 0.000 0.251 5 I C 1.610 177.817 176.117 0.150 0.000 1.136 5 I CA 1.205 62.579 61.300 0.125 0.000 1.425 5 I CB -0.097 37.990 38.000 0.144 0.000 1.079 5 I HN 0.741 nan 8.210 nan 0.000 0.425 6 L N 0.674 121.926 121.223 0.048 0.000 2.263 6 L HA -0.257 4.088 4.340 0.009 0.000 0.216 6 L C 1.516 178.252 176.870 -0.223 0.000 1.111 6 L CA 1.141 55.872 54.840 -0.181 0.000 0.773 6 L CB -0.748 41.233 42.059 -0.129 0.000 0.906 6 L HN 0.322 nan 8.230 nan 0.000 0.439 7 D N -1.211 119.149 120.400 -0.067 0.000 2.340 7 D HA -0.052 4.593 4.640 0.009 0.000 0.220 7 D C 1.912 178.216 176.300 0.006 0.000 1.039 7 D CA 1.249 55.223 54.000 -0.043 0.000 0.866 7 D CB 0.224 41.017 40.800 -0.011 0.000 0.913 7 D HN 0.415 nan 8.370 nan 0.000 0.523 8 T N -2.057 112.541 114.554 0.073 0.000 3.086 8 T HA 0.096 4.452 4.350 0.009 0.000 0.250 8 T C 0.353 175.200 174.700 0.244 0.000 1.074 8 T CA -0.369 61.818 62.100 0.145 0.000 0.988 8 T CB -0.303 68.664 68.868 0.164 0.000 0.988 8 T HN 0.167 nan 8.240 nan 0.000 0.530 9 Y N -2.083 118.238 120.300 0.035 0.000 2.571 9 Y HA 0.746 5.301 4.550 0.008 0.000 0.341 9 Y C -3.467 172.454 175.900 0.035 0.000 1.076 9 Y CA -3.731 54.391 58.100 0.036 0.000 1.029 9 Y CB 0.178 38.661 38.460 0.037 0.000 1.308 9 Y HN -0.250 nan 8.280 nan 0.000 0.461 10 P HA 0.048 nan 4.420 nan 0.000 0.262 10 P C -0.224 177.066 177.300 -0.018 0.000 1.182 10 P CA 0.342 63.471 63.100 0.048 0.000 0.761 10 P CB 0.620 32.379 31.700 0.098 0.000 0.795 11 Q N 1.903 121.674 119.800 -0.050 0.000 2.194 11 Q HA 0.295 4.640 4.340 0.009 0.000 0.214 11 Q C 0.223 176.249 176.000 0.043 0.000 0.838 11 Q CA 0.094 55.866 55.803 -0.052 0.000 0.972 11 Q CB 0.561 29.235 28.738 -0.107 0.000 1.131 11 Q HN 0.530 nan 8.270 nan 0.000 0.498 12 I N 0.587 121.213 120.570 0.093 0.000 2.378 12 I HA 0.236 4.412 4.170 0.009 0.000 0.291 12 I C 0.020 176.252 176.117 0.192 0.000 0.992 12 I CA -0.675 60.702 61.300 0.129 0.000 1.154 12 I CB 1.685 39.768 38.000 0.139 0.000 1.315 12 I HN -0.057 nan 8.210 nan 0.000 0.448 13 C N 3.425 122.801 119.300 0.126 0.000 2.649 13 C HA 0.159 4.624 4.460 0.009 0.000 0.377 13 C C 1.223 176.167 174.990 -0.075 0.000 1.321 13 C CA -0.247 58.820 59.018 0.081 0.000 2.368 13 C CB 1.002 28.771 27.740 0.049 0.000 2.597 13 C HN 0.807 nan 8.230 nan 0.000 0.678 14 S N 2.577 118.080 115.700 -0.328 0.000 2.560 14 S HA 0.086 4.561 4.470 0.009 0.000 0.284 14 S C -0.902 173.464 174.600 -0.390 0.000 1.327 14 S CA -0.665 57.015 58.200 -0.866 0.000 1.055 14 S CB 0.627 63.403 63.200 -0.707 0.000 0.868 14 S HN 0.680 nan 8.310 nan 0.000 0.506 15 P HA -0.028 nan 4.420 nan 0.000 0.228 15 P C 0.185 177.423 177.300 -0.105 0.000 1.151 15 P CA 0.735 63.753 63.100 -0.138 0.000 0.770 15 P CB -0.011 31.641 31.700 -0.080 0.000 0.786 16 N N -0.305 118.313 118.700 -0.137 0.000 2.280 16 N HA 0.134 4.879 4.740 0.009 0.000 0.192 16 N C 0.928 176.405 175.510 -0.055 0.000 1.109 16 N CA -0.010 52.994 53.050 -0.078 0.000 0.855 16 N CB 0.015 38.459 38.487 -0.072 0.000 0.974 16 N HN 0.147 nan 8.380 nan 0.000 0.482 17 A N 0.432 123.214 122.820 -0.064 0.000 2.310 17 A HA 0.405 4.730 4.320 0.009 0.000 0.260 17 A C 0.613 178.197 177.584 -0.001 0.000 1.112 17 A CA -0.396 51.626 52.037 -0.024 0.000 0.804 17 A CB 0.225 19.213 19.000 -0.020 0.000 1.081 17 A HN 0.191 nan 8.150 nan 0.000 0.499 18 L N 1.097 122.332 121.223 0.020 0.000 2.476 18 L HA 0.226 4.571 4.340 0.009 0.000 0.264 18 L C -1.598 175.292 176.870 0.033 0.000 1.224 18 L CA -1.431 53.426 54.840 0.028 0.000 0.821 18 L CB 0.173 42.256 42.059 0.040 0.000 1.101 18 L HN 0.547 nan 8.230 nan 0.000 0.488 19 P HA 0.046 nan 4.420 nan 0.000 0.272 19 P C 0.459 177.805 177.300 0.077 0.000 1.223 19 P CA 0.333 63.452 63.100 0.032 0.000 0.784 19 P CB 0.898 32.604 31.700 0.010 0.000 0.923 20 G N 0.626 109.477 108.800 0.085 0.000 2.159 20 G HA2 -0.198 3.768 3.960 0.009 0.000 0.256 20 G HA3 -0.198 3.768 3.960 0.009 0.000 0.256 20 G C 0.271 175.301 174.900 0.217 0.000 0.977 20 G CA 0.487 45.719 45.100 0.221 0.000 0.652 20 G HN 0.910 nan 8.290 nan 0.000 0.531 21 T N -1.237 113.394 114.554 0.128 0.000 2.934 21 T HA 0.623 4.979 4.350 0.009 0.000 0.283 21 T C -2.559 172.203 174.700 0.103 0.000 1.005 21 T CA -1.903 60.263 62.100 0.110 0.000 1.041 21 T CB 2.247 71.161 68.868 0.078 0.000 1.042 21 T HN -0.006 nan 8.240 nan 0.000 0.505 22 P HA 0.186 nan 4.420 nan 0.000 0.258 22 P C 1.152 178.498 177.300 0.076 0.000 1.172 22 P CA 1.506 64.662 63.100 0.094 0.000 0.762 22 P CB -0.115 31.642 31.700 0.094 0.000 0.764 23 G N 3.442 112.282 108.800 0.068 0.000 2.199 23 G HA2 -0.245 3.721 3.960 0.009 0.000 0.254 23 G HA3 -0.245 3.721 3.960 0.009 0.000 0.254 23 G C 0.636 175.559 174.900 0.039 0.000 0.982 23 G CA -0.245 44.888 45.100 0.055 0.000 0.632 23 G HN 0.561 nan 8.290 nan 0.000 0.529 24 N N 0.410 119.133 118.700 0.038 0.000 2.416 24 N HA 0.303 5.048 4.740 0.009 0.000 0.267 24 N C 0.487 176.006 175.510 0.015 0.000 1.294 24 N CA 0.004 53.066 53.050 0.020 0.000 0.891 24 N CB 0.483 38.979 38.487 0.015 0.000 1.238 24 N HN 0.431 nan 8.380 nan 0.000 0.508 25 L N 0.787 122.021 121.223 0.019 0.000 2.399 25 L HA 0.326 4.671 4.340 0.009 0.000 0.266 25 L C 1.377 178.224 176.870 -0.039 0.000 1.114 25 L CA -0.466 54.370 54.840 -0.007 0.000 0.804 25 L CB 0.748 42.822 42.059 0.025 0.000 1.146 25 L HN 0.071 nan 8.230 nan 0.000 0.451 26 T N -2.027 112.472 114.554 -0.091 0.000 2.824 26 T HA 0.164 4.519 4.350 0.009 0.000 0.277 26 T C 0.841 175.496 174.700 -0.076 0.000 0.975 26 T CA -0.692 61.355 62.100 -0.088 0.000 0.966 26 T CB 1.490 70.281 68.868 -0.128 0.000 1.054 26 T HN 0.517 nan 8.240 nan 0.000 0.533 27 K N 0.287 120.652 120.400 -0.058 0.000 2.057 27 K HA -0.093 4.232 4.320 0.009 0.000 0.207 27 K C 2.174 178.745 176.600 -0.050 0.000 1.049 27 K CA 1.470 57.733 56.287 -0.040 0.000 0.931 27 K CB -0.434 32.048 32.500 -0.030 0.000 0.714 27 K HN 0.603 nan 8.250 nan 0.000 0.440 28 E N 0.586 120.738 120.200 -0.079 0.000 2.106 28 E HA -0.167 4.188 4.350 0.009 0.000 0.192 28 E C 2.090 178.622 176.600 -0.113 0.000 0.984 28 E CA 1.159 57.508 56.400 -0.085 0.000 0.806 28 E CB -0.130 29.508 29.700 -0.102 0.000 0.750 28 E HN 0.505 nan 8.360 nan 0.000 0.458 29 Q N 0.426 120.093 119.800 -0.222 0.000 2.119 29 Q HA -0.137 4.209 4.340 0.009 0.000 0.201 29 Q C 2.143 178.156 176.000 0.021 0.000 0.972 29 Q CA 1.084 56.705 55.803 -0.303 0.000 0.847 29 Q CB -0.066 28.331 28.738 -0.569 0.000 0.903 29 Q HN 0.331 nan 8.270 nan 0.000 0.433 30 E N 0.906 121.108 120.200 0.004 0.000 2.058 30 E HA -0.224 4.131 4.350 0.009 0.000 0.194 30 E C 1.753 178.391 176.600 0.064 0.000 0.997 30 E CA 1.243 57.672 56.400 0.049 0.000 0.801 30 E CB 0.165 29.877 29.700 0.020 0.000 0.746 30 E HN 0.356 nan 8.360 nan 0.000 0.450 31 E N -0.047 120.177 120.200 0.039 0.000 2.106 31 E HA -0.176 4.179 4.350 0.009 0.000 0.192 31 E C 2.023 178.669 176.600 0.076 0.000 0.984 31 E CA 0.805 57.231 56.400 0.044 0.000 0.806 31 E CB -0.112 29.601 29.700 0.021 0.000 0.750 31 E HN 0.265 nan 8.360 nan 0.000 0.458 32 A N 1.409 124.291 122.820 0.103 0.000 1.933 32 A HA -0.152 4.173 4.320 0.009 0.000 0.218 32 A C 2.181 179.881 177.584 0.193 0.000 1.175 32 A CA 0.948 53.077 52.037 0.153 0.000 0.628 32 A CB -0.453 18.698 19.000 0.251 0.000 0.814 32 A HN 0.225 nan 8.150 nan 0.000 0.444 33 L N -0.161 121.194 121.223 0.219 0.000 2.046 33 L HA -0.086 4.259 4.340 0.009 0.000 0.208 33 L C 2.207 179.174 176.870 0.162 0.000 1.077 33 L CA 1.658 56.635 54.840 0.228 0.000 0.747 33 L CB -0.534 41.647 42.059 0.203 0.000 0.896 33 L HN 0.394 nan 8.230 nan 0.000 0.432 34 L N -1.062 120.226 121.223 0.108 0.000 2.046 34 L HA -0.225 4.121 4.340 0.009 0.000 0.208 34 L C 2.648 179.555 176.870 0.062 0.000 1.077 34 L CA 1.412 56.290 54.840 0.063 0.000 0.747 34 L CB -0.586 41.500 42.059 0.046 0.000 0.896 34 L HN 0.391 nan 8.230 nan 0.000 0.432 35 Q N -1.023 118.830 119.800 0.089 0.000 2.119 35 Q HA -0.196 4.149 4.340 0.009 0.000 0.201 35 Q C 2.147 178.225 176.000 0.129 0.000 0.972 35 Q CA 1.383 57.237 55.803 0.085 0.000 0.847 35 Q CB -0.093 28.694 28.738 0.081 0.000 0.903 35 Q HN 0.333 nan 8.270 nan 0.000 0.433 36 F N 1.527 121.450 119.950 -0.045 0.000 2.051 36 F HA -0.205 4.327 4.527 0.008 0.000 0.296 36 F C 2.357 178.067 175.800 -0.150 0.000 1.122 36 F CA 1.779 59.718 58.000 -0.102 0.000 1.201 36 F CB -0.492 38.443 39.000 -0.107 0.000 0.978 36 F HN -0.093 nan 8.300 nan 0.000 0.472 37 R N -0.280 120.117 120.500 -0.173 0.000 2.091 37 R HA -0.190 4.156 4.340 0.009 0.000 0.238 37 R C 2.604 178.788 176.300 -0.194 0.000 1.136 37 R CA 1.756 57.673 56.100 -0.305 0.000 0.959 37 R CB -0.811 29.387 30.300 -0.170 0.000 0.856 37 R HN 0.367 nan 8.270 nan 0.000 0.437 38 S N 0.128 115.778 115.700 -0.083 0.000 2.370 38 S HA -0.133 4.343 4.470 0.009 0.000 0.226 38 S C 1.910 176.483 174.600 -0.046 0.000 1.033 38 S CA 1.505 59.676 58.200 -0.047 0.000 1.011 38 S CB -0.204 62.990 63.200 -0.010 0.000 0.852 38 S HN 0.383 nan 8.310 nan 0.000 0.457 39 I N 1.162 121.710 120.570 -0.037 0.000 2.142 39 I HA -0.193 3.982 4.170 0.009 0.000 0.240 39 I C 2.239 178.333 176.117 -0.038 0.000 1.078 39 I CA 1.199 62.491 61.300 -0.013 0.000 1.343 39 I CB -0.437 37.585 38.000 0.036 0.000 1.046 39 I HN 0.306 nan 8.210 nan 0.000 0.405 40 L N -0.216 120.910 121.223 -0.162 0.000 2.042 40 L HA -0.249 4.096 4.340 0.009 0.000 0.210 40 L C 2.584 179.465 176.870 0.019 0.000 1.076 40 L CA 0.948 55.702 54.840 -0.143 0.000 0.749 40 L CB -0.597 41.091 42.059 -0.619 0.000 0.893 40 L HN 0.265 nan 8.230 nan 0.000 0.432 41 L N 0.129 121.311 121.223 -0.068 0.000 2.042 41 L HA -0.230 4.115 4.340 0.009 0.000 0.210 41 L C 2.577 179.437 176.870 -0.017 0.000 1.076 41 L CA 1.736 56.556 54.840 -0.035 0.000 0.749 41 L CB -0.770 41.256 42.059 -0.055 0.000 0.893 41 L HN 0.315 nan 8.230 nan 0.000 0.432 42 E N -0.575 119.618 120.200 -0.013 0.000 2.150 42 E HA -0.218 4.138 4.350 0.009 0.000 0.193 42 E C 1.583 178.178 176.600 -0.008 0.000 0.985 42 E CA 0.864 57.259 56.400 -0.009 0.000 0.814 42 E CB 0.104 29.803 29.700 -0.001 0.000 0.752 42 E HN 0.432 nan 8.360 nan 0.000 0.466 43 K N 0.307 120.719 120.400 0.021 0.000 2.505 43 K HA -0.001 4.324 4.320 0.009 0.000 0.192 43 K C 0.208 176.698 176.600 -0.183 0.000 1.025 43 K CA 0.264 56.548 56.287 -0.005 0.000 1.086 43 K CB 0.057 32.657 32.500 0.168 0.000 0.840 43 K HN 0.064 nan 8.250 nan 0.000 0.514 44 N N -0.043 118.575 118.700 -0.136 0.000 2.815 44 N HA -0.186 4.560 4.740 0.009 0.000 0.248 44 N C -1.537 173.808 175.510 -0.275 0.000 1.110 44 N CA 0.456 53.396 53.050 -0.183 0.000 0.699 44 N CB -1.438 36.937 38.487 -0.187 0.000 1.040 44 N HN 0.178 nan 8.380 nan 0.000 0.555 45 Y N 0.071 120.357 120.300 -0.024 0.000 2.310 45 Y HA 0.427 4.982 4.550 0.009 0.000 0.326 45 Y C 1.666 177.555 175.900 -0.019 0.000 1.151 45 Y CA -0.051 58.053 58.100 0.005 0.000 1.195 45 Y CB 1.446 39.923 38.460 0.029 0.000 1.210 45 Y HN 0.011 nan 8.280 nan 0.000 0.483 46 K N 0.517 121.007 120.400 0.150 0.000 2.544 46 K HA 0.175 4.501 4.320 0.009 0.000 0.213 46 K C -0.346 176.303 176.600 0.081 0.000 1.392 46 K CA 0.033 56.365 56.287 0.074 0.000 0.980 46 K CB 0.993 33.513 32.500 0.033 0.000 1.177 46 K HN 0.631 nan 8.250 nan 0.000 0.570 47 E N 1.285 121.560 120.200 0.125 0.000 2.227 47 E HA 0.351 4.706 4.350 0.009 0.000 0.268 47 E C -0.721 175.971 176.600 0.154 0.000 0.990 47 E CA -0.717 55.749 56.400 0.110 0.000 0.856 47 E CB 1.250 31.006 29.700 0.093 0.000 1.159 47 E HN -0.001 nan 8.360 nan 0.000 0.401 48 R N 0.817 121.393 120.500 0.126 0.000 3.422 48 R HA -0.199 4.146 4.340 0.009 0.000 0.267 48 R C 0.194 176.592 176.300 0.164 0.000 1.074 48 R CA 0.169 56.366 56.100 0.162 0.000 0.718 48 R CB -1.747 28.648 30.300 0.160 0.000 1.157 48 R HN 0.517 nan 8.270 nan 0.000 0.440 49 L N 0.566 121.818 121.223 0.049 0.000 2.769 49 L HA 0.109 4.455 4.340 0.009 0.000 0.240 49 L C 0.927 177.767 176.870 -0.049 0.000 1.163 49 L CA -0.355 54.434 54.840 -0.085 0.000 0.962 49 L CB -0.079 41.904 42.059 -0.126 0.000 1.258 49 L HN 0.246 nan 8.230 nan 0.000 0.513 50 D N -0.868 119.543 120.400 0.019 0.000 2.362 50 D HA -0.058 4.588 4.640 0.009 0.000 0.242 50 D C 0.174 176.503 176.300 0.048 0.000 1.132 50 D CA -0.343 53.673 54.000 0.026 0.000 0.907 50 D CB 1.518 42.342 40.800 0.040 0.000 1.195 50 D HN -0.065 nan 8.370 nan 0.000 0.429 51 D N 0.790 121.218 120.400 0.046 0.000 2.133 51 D HA -0.231 4.414 4.640 0.009 0.000 0.192 51 D C 1.802 178.170 176.300 0.113 0.000 1.001 51 D CA 1.629 55.675 54.000 0.076 0.000 0.844 51 D CB -0.463 40.376 40.800 0.066 0.000 0.944 51 D HN 0.491 nan 8.370 nan 0.000 0.447 52 S N -0.280 115.486 115.700 0.109 0.000 2.353 52 S HA -0.182 4.293 4.470 0.009 0.000 0.222 52 S C 2.071 176.780 174.600 0.182 0.000 1.035 52 S CA 2.246 60.529 58.200 0.139 0.000 1.025 52 S CB -0.428 62.856 63.200 0.140 0.000 0.902 52 S HN 0.245 nan 8.310 nan 0.000 0.440 53 T N 3.059 117.737 114.554 0.207 0.000 2.652 53 T HA -0.009 4.346 4.350 0.009 0.000 0.267 53 T C 1.805 176.762 174.700 0.428 0.000 1.039 53 T CA 1.635 63.922 62.100 0.311 0.000 1.153 53 T CB -0.513 68.533 68.868 0.298 0.000 0.863 53 T HN 0.336 nan 8.240 nan 0.000 0.428 54 L N 0.386 121.783 121.223 0.290 0.000 2.083 54 L HA -0.027 4.318 4.340 0.009 0.000 0.209 54 L C 2.482 179.574 176.870 0.371 0.000 1.083 54 L CA 1.093 56.140 54.840 0.345 0.000 0.752 54 L CB -0.643 41.489 42.059 0.121 0.000 0.899 54 L HN 0.264 nan 8.230 nan 0.000 0.433 55 L N -0.768 120.585 121.223 0.217 0.000 2.201 55 L HA -0.138 4.207 4.340 0.009 0.000 0.212 55 L C 2.799 179.687 176.870 0.030 0.000 1.105 55 L CA 0.849 55.745 54.840 0.094 0.000 0.775 55 L CB -0.396 41.744 42.059 0.135 0.000 0.913 55 L HN 0.207 nan 8.230 nan 0.000 0.440 56 R N -0.675 119.891 120.500 0.110 0.000 2.075 56 R HA -0.126 4.219 4.340 0.009 0.000 0.232 56 R C 2.264 178.493 176.300 -0.118 0.000 1.126 56 R CA 1.424 57.517 56.100 -0.012 0.000 0.963 56 R CB -0.307 29.978 30.300 -0.024 0.000 0.858 56 R HN 0.210 nan 8.270 nan 0.000 0.435 57 F N 0.783 120.730 119.950 -0.005 0.000 2.146 57 F HA -0.108 4.424 4.527 0.008 0.000 0.298 57 F C 2.230 177.875 175.800 -0.258 0.000 1.096 57 F CA 1.013 58.989 58.000 -0.041 0.000 1.275 57 F CB -0.395 38.717 39.000 0.186 0.000 1.008 57 F HN -0.075 nan 8.300 nan 0.000 0.480 58 L N -0.440 120.640 121.223 -0.237 0.000 2.017 58 L HA -0.214 4.131 4.340 0.009 0.000 0.208 58 L C 2.626 179.051 176.870 -0.741 0.000 1.073 58 L CA 1.377 55.781 54.840 -0.728 0.000 0.745 58 L CB -0.525 40.849 42.059 -1.142 0.000 0.894 58 L HN 0.026 nan 8.230 nan 0.000 0.432 59 R N -0.254 119.929 120.500 -0.527 0.000 2.096 59 R HA -0.139 4.206 4.340 0.009 0.000 0.235 59 R C 2.265 178.464 176.300 -0.168 0.000 1.127 59 R CA 1.315 57.264 56.100 -0.250 0.000 0.968 59 R CB -0.463 29.790 30.300 -0.079 0.000 0.861 59 R HN 0.353 nan 8.270 nan 0.000 0.440 60 A N 0.654 123.357 122.820 -0.195 0.000 2.121 60 A HA -0.067 4.258 4.320 0.009 0.000 0.218 60 A C 1.459 178.954 177.584 -0.148 0.000 1.154 60 A CA 1.015 52.947 52.037 -0.175 0.000 0.679 60 A CB 0.100 18.959 19.000 -0.235 0.000 0.795 60 A HN 0.061 nan 8.150 nan 0.000 0.458 61 R N -0.896 119.506 120.500 -0.164 0.000 2.629 61 R HA 0.192 4.538 4.340 0.009 0.000 0.386 61 R C -0.414 175.828 176.300 -0.098 0.000 1.071 61 R CA -0.062 55.960 56.100 -0.130 0.000 1.104 61 R CB -0.231 29.984 30.300 -0.142 0.000 1.370 61 R HN 0.569 nan 8.270 nan 0.000 0.574 62 K N 0.350 120.713 120.400 -0.061 0.000 3.016 62 K HA -0.227 4.099 4.320 0.009 0.000 0.262 62 K C -0.677 176.037 176.600 0.190 0.000 1.043 62 K CA 0.837 57.169 56.287 0.074 0.000 0.761 62 K CB -1.575 30.953 32.500 0.046 0.000 1.230 62 K HN 0.222 nan 8.250 nan 0.000 0.485 63 F N -1.422 118.472 119.950 -0.094 0.000 2.988 63 F HA -0.247 4.286 4.527 0.009 0.000 0.287 63 F C 0.636 176.361 175.800 -0.125 0.000 0.781 63 F CA 1.221 59.152 58.000 -0.115 0.000 1.221 63 F CB -0.934 38.022 39.000 -0.074 0.000 1.392 63 F HN 0.309 nan 8.300 nan 0.000 0.425 64 D N 1.788 122.162 120.400 -0.043 0.000 2.374 64 D HA 0.213 4.859 4.640 0.009 0.000 0.240 64 D C 1.308 177.526 176.300 -0.137 0.000 1.229 64 D CA 0.022 53.990 54.000 -0.053 0.000 0.895 64 D CB 0.205 40.975 40.800 -0.051 0.000 1.046 64 D HN 0.340 nan 8.370 nan 0.000 0.498 65 I N 3.144 123.642 120.570 -0.121 0.000 2.118 65 I HA -0.359 3.817 4.170 0.009 0.000 0.241 65 I C 2.004 178.039 176.117 -0.136 0.000 1.070 65 I CA 0.793 61.982 61.300 -0.185 0.000 1.327 65 I CB -0.272 37.692 38.000 -0.060 0.000 1.034 65 I HN 0.366 nan 8.210 nan 0.000 0.405 66 N N 1.006 119.676 118.700 -0.051 0.000 2.166 66 N HA -0.137 4.608 4.740 0.009 0.000 0.186 66 N C 1.855 177.353 175.510 -0.020 0.000 1.019 66 N CA 1.679 54.722 53.050 -0.012 0.000 0.856 66 N CB -0.374 38.114 38.487 0.001 0.000 0.993 66 N HN 0.411 nan 8.380 nan 0.000 0.426 67 A N 0.188 122.978 122.820 -0.050 0.000 1.969 67 A HA -0.025 4.301 4.320 0.009 0.000 0.218 67 A C 2.443 179.998 177.584 -0.049 0.000 1.169 67 A CA 1.416 53.427 52.037 -0.043 0.000 0.635 67 A CB -0.435 18.532 19.000 -0.055 0.000 0.810 67 A HN 0.242 nan 8.150 nan 0.000 0.445 68 S N -0.522 115.090 115.700 -0.148 0.000 2.387 68 S HA -0.077 4.398 4.470 0.009 0.000 0.226 68 S C 1.819 176.452 174.600 0.054 0.000 1.026 68 S CA 1.195 59.274 58.200 -0.202 0.000 0.972 68 S CB -0.255 62.474 63.200 -0.786 0.000 0.814 68 S HN 0.333 nan 8.310 nan 0.000 0.477 69 V N 1.791 121.771 119.914 0.110 0.000 2.427 69 V HA -0.159 3.966 4.120 0.009 0.000 0.248 69 V C 2.449 178.641 176.094 0.163 0.000 1.051 69 V CA 1.698 64.161 62.300 0.272 0.000 1.048 69 V CB -0.502 31.433 31.823 0.186 0.000 0.666 69 V HN 0.510 nan 8.190 nan 0.000 0.456 70 E N -0.204 120.060 120.200 0.107 0.000 2.051 70 E HA -0.276 4.079 4.350 0.009 0.000 0.192 70 E C 2.267 178.933 176.600 0.109 0.000 0.991 70 E CA 1.814 58.268 56.400 0.089 0.000 0.799 70 E CB -0.154 29.577 29.700 0.052 0.000 0.748 70 E HN 0.561 nan 8.360 nan 0.000 0.449 71 M N -0.175 119.507 119.600 0.137 0.000 2.117 71 M HA -0.156 4.329 4.480 0.009 0.000 0.262 71 M C 2.017 178.471 176.300 0.258 0.000 1.065 71 M CA 1.405 56.821 55.300 0.192 0.000 1.114 71 M CB -0.150 32.589 32.600 0.231 0.000 1.361 71 M HN 0.203 nan 8.290 nan 0.000 0.408 72 F N 0.131 120.071 119.950 -0.017 0.000 2.146 72 F HA -0.145 4.387 4.527 0.009 0.000 0.298 72 F C 1.849 177.465 175.800 -0.307 0.000 1.096 72 F CA 1.516 59.254 58.000 -0.436 0.000 1.275 72 F CB -0.406 38.201 39.000 -0.656 0.000 1.008 72 F HN -0.107 nan 8.300 nan 0.000 0.480 73 V N 0.308 120.244 119.914 0.037 0.000 2.343 73 V HA -0.301 3.825 4.120 0.009 0.000 0.247 73 V C 2.192 178.305 176.094 0.032 0.000 1.051 73 V CA 2.353 64.657 62.300 0.007 0.000 1.036 73 V CB -0.604 31.287 31.823 0.112 0.000 0.654 73 V HN 0.338 nan 8.190 nan 0.000 0.451 74 E N -0.529 119.712 120.200 0.068 0.000 2.107 74 E HA -0.149 4.207 4.350 0.009 0.000 0.191 74 E C 2.285 178.968 176.600 0.138 0.000 0.982 74 E CA 1.599 58.069 56.400 0.116 0.000 0.809 74 E CB -0.174 29.606 29.700 0.133 0.000 0.756 74 E HN 0.579 nan 8.360 nan 0.000 0.459 75 T N 1.056 115.663 114.554 0.089 0.000 2.737 75 T HA -0.123 4.233 4.350 0.009 0.000 0.265 75 T C 1.541 176.206 174.700 -0.058 0.000 1.038 75 T CA 0.909 63.057 62.100 0.081 0.000 1.144 75 T CB -0.105 68.810 68.868 0.079 0.000 0.866 75 T HN 0.087 nan 8.240 nan 0.000 0.434 76 E N 1.267 121.326 120.200 -0.235 0.000 2.085 76 E HA -0.086 4.269 4.350 0.009 0.000 0.194 76 E C 2.464 179.049 176.600 -0.025 0.000 0.994 76 E CA 0.947 57.240 56.400 -0.178 0.000 0.801 76 E CB -0.225 29.360 29.700 -0.190 0.000 0.743 76 E HN 0.436 nan 8.360 nan 0.000 0.453 77 R N -0.436 120.082 120.500 0.029 0.000 2.073 77 R HA -0.167 4.178 4.340 0.009 0.000 0.234 77 R C 2.209 178.514 176.300 0.009 0.000 1.134 77 R CA 1.571 57.698 56.100 0.044 0.000 0.952 77 R CB -0.557 29.791 30.300 0.079 0.000 0.850 77 R HN 0.260 nan 8.270 nan 0.000 0.433 78 W N 1.986 123.168 121.300 -0.196 0.000 2.335 78 W HA -0.202 4.464 4.660 0.009 0.000 0.311 78 W C 2.056 178.419 176.519 -0.260 0.000 1.213 78 W CA 1.436 58.584 57.345 -0.329 0.000 1.274 78 W CB -0.176 28.775 29.460 -0.849 0.000 1.148 78 W HN -0.085 nan 8.180 nan 0.000 0.498 79 R N -0.169 120.185 120.500 -0.244 0.000 2.117 79 R HA -0.247 4.098 4.340 0.009 0.000 0.243 79 R C 2.051 178.153 176.300 -0.331 0.000 1.143 79 R CA 1.967 57.837 56.100 -0.384 0.000 0.968 79 R CB -0.632 29.615 30.300 -0.089 0.000 0.863 79 R HN 0.242 nan 8.270 nan 0.000 0.444 80 E N 0.913 120.990 120.200 -0.204 0.000 2.028 80 E HA -0.159 4.196 4.350 0.009 0.000 0.190 80 E C 1.760 178.257 176.600 -0.171 0.000 0.984 80 E CA 1.333 57.648 56.400 -0.141 0.000 0.800 80 E CB 0.040 29.697 29.700 -0.071 0.000 0.758 80 E HN 0.144 nan 8.360 nan 0.000 0.448 81 E N -0.484 119.605 120.200 -0.185 0.000 2.106 81 E HA -0.181 4.174 4.350 0.009 0.000 0.192 81 E C 1.958 178.428 176.600 -0.216 0.000 0.984 81 E CA 0.971 57.276 56.400 -0.158 0.000 0.806 81 E CB -0.450 29.192 29.700 -0.097 0.000 0.750 81 E HN 0.425 nan 8.360 nan 0.000 0.458 82 Y N 0.343 120.304 120.300 -0.565 0.000 2.395 82 Y HA 0.027 4.582 4.550 0.009 0.000 0.293 82 Y C 1.439 177.095 175.900 -0.406 0.000 1.123 82 Y CA 1.607 59.346 58.100 -0.602 0.000 1.227 82 Y CB 0.338 38.039 38.460 -1.265 0.000 1.012 82 Y HN 0.176 nan 8.280 nan 0.000 0.552 83 G N -1.023 107.607 108.800 -0.284 0.000 2.144 83 G HA2 -0.264 3.701 3.960 0.009 0.000 0.218 83 G HA3 -0.264 3.701 3.960 0.009 0.000 0.218 83 G C 1.153 175.991 174.900 -0.103 0.000 0.988 83 G CA 0.247 45.230 45.100 -0.194 0.000 0.659 83 G HN 0.756 nan 8.290 nan 0.000 0.522 84 A N 0.443 123.193 122.820 -0.117 0.000 2.019 84 A HA -0.025 4.300 4.320 0.009 0.000 0.219 84 A C 2.108 179.714 177.584 0.036 0.000 1.164 84 A CA 2.058 54.098 52.037 0.004 0.000 0.644 84 A CB -0.355 18.595 19.000 -0.084 0.000 0.805 84 A HN 0.462 nan 8.150 nan 0.000 0.449 85 N N -0.269 118.421 118.700 -0.017 0.000 2.453 85 N HA -0.083 4.663 4.740 0.009 0.000 0.183 85 N C 1.178 176.702 175.510 0.024 0.000 1.041 85 N CA 1.741 54.798 53.050 0.012 0.000 0.900 85 N CB -0.151 38.329 38.487 -0.012 0.000 0.961 85 N HN 0.717 nan 8.380 nan 0.000 0.443 86 T N -3.353 111.210 114.554 0.016 0.000 3.170 86 T HA 0.301 4.656 4.350 0.009 0.000 0.288 86 T C 1.508 176.237 174.700 0.047 0.000 0.992 86 T CA -0.383 61.732 62.100 0.026 0.000 0.909 86 T CB -0.224 68.645 68.868 0.002 0.000 1.133 86 T HN -0.019 nan 8.240 nan 0.000 0.530 87 I N 1.066 121.674 120.570 0.064 0.000 2.264 87 I HA -0.079 4.097 4.170 0.009 0.000 0.248 87 I C 1.983 178.179 176.117 0.132 0.000 1.111 87 I CA 1.447 62.801 61.300 0.090 0.000 1.382 87 I CB -0.010 38.062 38.000 0.121 0.000 1.060 87 I HN 0.306 nan 8.210 nan 0.000 0.418 88 I N 0.259 120.915 120.570 0.143 0.000 2.252 88 I HA -0.285 3.891 4.170 0.009 0.000 0.245 88 I C 2.462 178.695 176.117 0.193 0.000 1.102 88 I CA 1.397 62.817 61.300 0.200 0.000 1.385 88 I CB -0.440 37.679 38.000 0.197 0.000 1.064 88 I HN 0.299 nan 8.210 nan 0.000 0.414 89 E N 1.418 121.690 120.200 0.120 0.000 2.077 89 E HA -0.312 4.043 4.350 0.009 0.000 0.193 89 E C 1.742 178.378 176.600 0.060 0.000 0.989 89 E CA 1.864 58.310 56.400 0.076 0.000 0.800 89 E CB -0.038 29.692 29.700 0.050 0.000 0.746 89 E HN 0.586 nan 8.360 nan 0.000 0.452 90 D N -0.495 119.948 120.400 0.072 0.000 2.104 90 D HA -0.288 4.357 4.640 0.009 0.000 0.194 90 D C 2.065 178.417 176.300 0.086 0.000 0.994 90 D CA 1.579 55.614 54.000 0.058 0.000 0.830 90 D CB -0.594 40.236 40.800 0.051 0.000 0.959 90 D HN 0.359 nan 8.370 nan 0.000 0.452 91 Y N 1.192 121.499 120.300 0.011 0.000 2.145 91 Y HA -0.107 4.448 4.550 0.009 0.000 0.286 91 Y C 2.018 177.920 175.900 0.003 0.000 1.145 91 Y CA 2.071 60.175 58.100 0.008 0.000 1.148 91 Y CB -0.554 37.914 38.460 0.014 0.000 0.981 91 Y HN 0.068 nan 8.280 nan 0.000 0.507 92 E N -0.227 119.837 120.200 -0.227 0.000 2.160 92 E HA -0.215 4.140 4.350 0.009 0.000 0.195 92 E C 1.501 177.972 176.600 -0.216 0.000 0.991 92 E CA 1.141 57.356 56.400 -0.309 0.000 0.810 92 E CB -0.170 29.470 29.700 -0.099 0.000 0.742 92 E HN 0.503 nan 8.360 nan 0.000 0.466 93 N N 0.449 119.077 118.700 -0.121 0.000 2.467 93 N HA -0.058 4.688 4.740 0.009 0.000 0.184 93 N C 0.642 176.103 175.510 -0.083 0.000 1.106 93 N CA 0.485 53.486 53.050 -0.081 0.000 0.892 93 N CB 0.333 38.796 38.487 -0.039 0.000 0.969 93 N HN 0.048 nan 8.380 nan 0.000 0.454 94 N N 0.172 118.806 118.700 -0.110 0.000 2.307 94 N HA 0.102 4.847 4.740 0.009 0.000 0.248 94 N C 0.940 176.378 175.510 -0.120 0.000 1.322 94 N CA -0.072 52.933 53.050 -0.075 0.000 0.861 94 N CB 0.357 38.836 38.487 -0.013 0.000 1.303 94 N HN -0.082 nan 8.380 nan 0.000 0.498 95 K N 0.462 120.700 120.400 -0.270 0.000 2.059 95 K HA -0.173 4.152 4.320 0.009 0.000 0.212 95 K C 1.099 177.616 176.600 -0.139 0.000 1.050 95 K CA 1.471 57.528 56.287 -0.384 0.000 0.927 95 K CB 0.220 32.436 32.500 -0.474 0.000 0.714 95 K HN 0.184 nan 8.250 nan 0.000 0.447 96 E N 0.105 120.245 120.200 -0.100 0.000 2.021 96 E HA -0.233 4.122 4.350 0.009 0.000 0.200 96 E C 2.030 178.615 176.600 -0.025 0.000 1.015 96 E CA 1.526 57.892 56.400 -0.057 0.000 0.824 96 E CB -0.484 29.186 29.700 -0.050 0.000 0.762 96 E HN 0.457 nan 8.360 nan 0.000 0.454 97 A N 1.766 124.578 122.820 -0.013 0.000 1.940 97 A HA -0.210 4.116 4.320 0.009 0.000 0.219 97 A C 2.028 179.638 177.584 0.043 0.000 1.176 97 A CA 1.541 53.584 52.037 0.011 0.000 0.631 97 A CB -0.328 18.680 19.000 0.013 0.000 0.814 97 A HN 0.138 nan 8.150 nan 0.000 0.446 98 E N 0.527 120.775 120.200 0.079 0.000 2.047 98 E HA -0.165 4.190 4.350 0.009 0.000 0.191 98 E C 1.536 178.221 176.600 0.143 0.000 0.987 98 E CA 1.326 57.820 56.400 0.157 0.000 0.799 98 E CB -0.545 29.369 29.700 0.356 0.000 0.752 98 E HN 0.588 nan 8.360 nan 0.000 0.449 99 D N 1.217 121.699 120.400 0.136 0.000 2.104 99 D HA -0.142 4.503 4.640 0.009 0.000 0.194 99 D C 1.880 178.199 176.300 0.031 0.000 0.994 99 D CA 1.043 55.092 54.000 0.082 0.000 0.830 99 D CB -0.190 40.626 40.800 0.026 0.000 0.959 99 D HN 0.163 nan 8.370 nan 0.000 0.452 100 K N 0.456 120.855 120.400 -0.001 0.000 2.063 100 K HA -0.143 4.182 4.320 0.009 0.000 0.208 100 K C 1.965 178.585 176.600 0.034 0.000 1.048 100 K CA 0.915 57.191 56.287 -0.018 0.000 0.928 100 K CB 0.053 32.542 32.500 -0.018 0.000 0.713 100 K HN 0.122 nan 8.250 nan 0.000 0.442 101 E N 0.483 120.717 120.200 0.056 0.000 2.106 101 E HA -0.162 4.193 4.350 0.009 0.000 0.192 101 E C 2.016 178.679 176.600 0.104 0.000 0.984 101 E CA 0.898 57.341 56.400 0.073 0.000 0.806 101 E CB -0.121 29.620 29.700 0.068 0.000 0.750 101 E HN 0.088 nan 8.360 nan 0.000 0.458 102 R N 1.147 121.719 120.500 0.119 0.000 2.092 102 R HA 0.020 4.365 4.340 0.009 0.000 0.231 102 R C 2.264 178.751 176.300 0.311 0.000 1.119 102 R CA 0.804 57.011 56.100 0.179 0.000 0.970 102 R CB -0.650 29.721 30.300 0.117 0.000 0.864 102 R HN 0.175 nan 8.270 nan 0.000 0.440 103 I N 0.429 121.170 120.570 0.284 0.000 2.394 103 I HA -0.268 3.907 4.170 0.009 0.000 0.251 103 I C 1.877 178.174 176.117 0.299 0.000 1.136 103 I CA 1.309 62.822 61.300 0.356 0.000 1.425 103 I CB -0.207 37.856 38.000 0.105 0.000 1.079 103 I HN 0.159 nan 8.210 nan 0.000 0.425 104 K N 0.397 120.908 120.400 0.184 0.000 2.152 104 K HA -0.160 4.165 4.320 0.009 0.000 0.206 104 K C 1.630 178.298 176.600 0.113 0.000 1.048 104 K CA 1.259 57.627 56.287 0.135 0.000 0.933 104 K CB -0.064 32.493 32.500 0.095 0.000 0.721 104 K HN 0.205 nan 8.250 nan 0.000 0.447 105 L N -0.488 120.815 121.223 0.133 0.000 2.590 105 L HA 0.174 4.519 4.340 0.009 0.000 0.227 105 L C 2.000 178.918 176.870 0.079 0.000 1.099 105 L CA 0.458 55.360 54.840 0.105 0.000 0.872 105 L CB -0.276 41.859 42.059 0.128 0.000 1.088 105 L HN 0.015 nan 8.230 nan 0.000 0.479 106 A N 0.482 123.373 122.820 0.119 0.000 1.869 106 A HA -0.329 3.996 4.320 0.009 0.000 0.218 106 A C 2.412 179.757 177.584 -0.399 0.000 1.203 106 A CA 2.445 54.486 52.037 0.006 0.000 0.638 106 A CB -0.540 18.529 19.000 0.116 0.000 0.831 106 A HN 0.387 nan 8.150 nan 0.000 0.450 107 K N -1.212 118.766 120.400 -0.704 0.000 2.097 107 K HA -0.090 4.235 4.320 0.009 0.000 0.206 107 K C 2.130 178.405 176.600 -0.541 0.000 1.049 107 K CA 1.658 57.219 56.287 -1.210 0.000 0.933 107 K CB -0.209 31.762 32.500 -0.880 0.000 0.717 107 K HN 0.561 nan 8.250 nan 0.000 0.442 108 M N -0.479 118.977 119.600 -0.241 0.000 2.288 108 M HA -0.104 4.381 4.480 0.009 0.000 0.266 108 M C -0.159 176.154 176.300 0.021 0.000 1.072 108 M CA 1.051 56.294 55.300 -0.096 0.000 1.132 108 M CB 0.402 32.977 32.600 -0.043 0.000 1.386 108 M HN 0.069 nan 8.290 nan 0.000 0.432 109 Y N 1.378 121.615 120.300 -0.104 0.000 2.662 109 Y HA 0.484 5.039 4.550 0.009 0.000 0.358 109 Y C -2.793 173.118 175.900 0.019 0.000 1.041 109 Y CA -3.897 54.183 58.100 -0.034 0.000 1.184 109 Y CB -0.011 38.442 38.460 -0.013 0.000 1.114 109 Y HN 0.000 nan 8.280 nan 0.000 0.650 110 P HA 0.125 nan 4.420 nan 0.000 0.263 110 P C -1.085 176.293 177.300 0.129 0.000 1.195 110 P CA 0.723 63.943 63.100 0.201 0.000 0.762 110 P CB 0.383 32.267 31.700 0.306 0.000 0.799 111 Q N 3.315 123.199 119.800 0.140 0.000 2.295 111 Q HA 0.465 4.810 4.340 0.009 0.000 0.259 111 Q C -1.169 174.950 176.000 0.199 0.000 0.966 111 Q CA -0.717 55.046 55.803 -0.067 0.000 0.763 111 Q CB 1.599 30.261 28.738 -0.127 0.000 1.283 111 Q HN 0.513 nan 8.270 nan 0.000 0.445 112 Y N -0.907 119.312 120.300 -0.135 0.000 2.558 112 Y HA 0.564 5.120 4.550 0.009 0.000 0.333 112 Y C -1.803 174.174 175.900 0.128 0.000 1.125 112 Y CA -1.402 56.788 58.100 0.151 0.000 1.039 112 Y CB 0.778 39.405 38.460 0.278 0.000 1.331 112 Y HN 0.360 nan 8.280 nan 0.000 0.456 113 Y N 1.432 122.075 120.300 0.572 0.000 2.320 113 Y HA 0.512 5.067 4.550 0.009 0.000 0.324 113 Y C -0.212 176.166 175.900 0.798 0.000 1.190 113 Y CA 0.021 58.498 58.100 0.628 0.000 1.215 113 Y CB 1.243 40.063 38.460 0.601 0.000 1.221 113 Y HN 0.834 nan 8.280 nan 0.000 0.486 114 H N 3.433 122.965 119.070 0.771 0.000 3.198 114 H HA 0.284 4.846 4.556 0.009 0.000 0.317 114 H C -0.426 175.183 175.328 0.469 0.000 1.178 114 H CA -0.436 55.944 56.048 0.554 0.000 1.609 114 H CB -0.363 29.779 29.762 0.634 0.000 1.819 114 H HN 0.766 nan 8.280 nan 0.000 0.533 115 H N 0.210 119.340 119.070 0.099 0.000 1.452 115 H HA -0.211 4.350 4.556 0.009 0.000 0.090 115 H C -0.239 175.204 175.328 0.192 0.000 2.770 115 H CA 1.434 57.477 56.048 -0.009 0.000 1.901 115 H CB -1.389 28.311 29.762 -0.102 0.000 2.257 115 H HN 0.535 nan 8.280 nan 0.000 0.961 116 V N -0.719 119.380 119.914 0.308 0.000 3.181 116 V HA 0.576 4.701 4.120 0.009 0.000 0.308 116 V C -0.056 176.155 176.094 0.194 0.000 1.214 116 V CA -0.185 62.267 62.300 0.253 0.000 1.053 116 V CB 2.323 34.252 31.823 0.178 0.000 1.069 116 V HN 0.950 nan 8.190 nan 0.000 0.441 117 D N 0.313 120.815 120.400 0.170 0.000 2.478 117 D HA 0.297 4.942 4.640 0.009 0.000 0.269 117 D C 0.691 177.051 176.300 0.099 0.000 1.232 117 D CA -0.434 53.643 54.000 0.128 0.000 1.059 117 D CB 0.751 41.628 40.800 0.129 0.000 1.104 117 D HN 0.604 nan 8.370 nan 0.000 0.566 118 K N -1.051 119.396 120.400 0.077 0.000 2.360 118 K HA -0.067 4.258 4.320 0.009 0.000 0.201 118 K C 0.406 177.046 176.600 0.068 0.000 1.046 118 K CA 1.075 57.399 56.287 0.061 0.000 0.945 118 K CB 0.015 32.542 32.500 0.045 0.000 0.750 118 K HN 0.375 nan 8.250 nan 0.000 0.464 119 D N -0.831 119.619 120.400 0.083 0.000 2.369 119 D HA 0.066 4.711 4.640 0.009 0.000 0.211 119 D C 0.903 177.266 176.300 0.105 0.000 1.077 119 D CA 0.529 54.582 54.000 0.087 0.000 0.842 119 D CB 1.091 41.941 40.800 0.082 0.000 0.947 119 D HN 0.338 nan 8.370 nan 0.000 0.509 120 G N 1.825 110.687 108.800 0.104 0.000 2.157 120 G HA2 -0.287 3.678 3.960 0.009 0.000 0.239 120 G HA3 -0.287 3.678 3.960 0.009 0.000 0.239 120 G C 0.315 175.301 174.900 0.143 0.000 0.982 120 G CA -0.452 44.709 45.100 0.103 0.000 0.650 120 G HN 0.243 nan 8.290 nan 0.000 0.527 121 R N 0.739 121.342 120.500 0.172 0.000 2.490 121 R HA 0.378 4.724 4.340 0.009 0.000 0.280 121 R C -2.417 174.061 176.300 0.297 0.000 1.077 121 R CA -1.588 54.648 56.100 0.227 0.000 1.065 121 R CB 0.442 30.873 30.300 0.218 0.000 1.003 121 R HN 0.094 nan 8.270 nan 0.000 0.470 122 P HA -0.082 nan 4.420 nan 0.000 0.265 122 P C -0.902 176.708 177.300 0.517 0.000 1.193 122 P CA -0.065 63.368 63.100 0.555 0.000 0.765 122 P CB 0.456 32.462 31.700 0.510 0.000 0.823 123 L N 5.839 127.377 121.223 0.526 0.000 2.264 123 L HA 0.426 4.772 4.340 0.009 0.000 0.289 123 L C -1.208 175.812 176.870 0.251 0.000 1.044 123 L CA -0.611 54.403 54.840 0.289 0.000 0.807 123 L CB -0.125 42.108 42.059 0.291 0.000 1.192 123 L HN 0.260 nan 8.230 nan 0.000 0.425 124 Y N 5.239 125.375 120.300 -0.275 0.000 2.364 124 Y HA 0.647 5.202 4.550 0.009 0.000 0.340 124 Y C -1.426 174.024 175.900 -0.751 0.000 0.975 124 Y CA -0.931 56.858 58.100 -0.518 0.000 1.089 124 Y CB 1.196 39.310 38.460 -0.576 0.000 1.192 124 Y HN 0.517 nan 8.280 nan 0.000 0.454 125 F N 3.447 122.685 119.950 -1.187 0.000 2.546 125 F HA 0.590 5.122 4.527 0.009 0.000 0.320 125 F C -0.393 174.706 175.800 -1.169 0.000 1.076 125 F CA -0.828 56.519 58.000 -1.088 0.000 0.928 125 F CB 2.054 40.349 39.000 -1.174 0.000 1.189 125 F HN 0.363 nan 8.300 nan 0.000 0.465 126 E N 1.569 121.497 120.200 -0.453 0.000 2.304 126 E HA 0.292 4.647 4.350 0.009 0.000 0.277 126 E C -1.536 175.066 176.600 0.004 0.000 0.898 126 E CA -0.817 55.461 56.400 -0.202 0.000 0.764 126 E CB 2.656 32.315 29.700 -0.067 0.000 1.216 126 E HN 0.616 nan 8.360 nan 0.000 0.419 127 E N 3.134 123.414 120.200 0.134 0.000 2.187 127 E HA 0.317 4.672 4.350 0.009 0.000 0.268 127 E C 0.358 177.041 176.600 0.138 0.000 0.896 127 E CA -0.270 56.207 56.400 0.129 0.000 0.766 127 E CB 1.732 31.522 29.700 0.151 0.000 1.142 127 E HN 0.379 nan 8.360 nan 0.000 0.408 128 L N 1.327 122.570 121.223 0.034 0.000 2.701 128 L HA 0.222 4.567 4.340 0.009 0.000 0.238 128 L C 1.978 178.804 176.870 -0.073 0.000 1.106 128 L CA 0.089 54.893 54.840 -0.060 0.000 0.898 128 L CB 0.255 42.264 42.059 -0.083 0.000 1.188 128 L HN 0.719 nan 8.230 nan 0.000 0.508 129 G N 0.559 109.331 108.800 -0.047 0.000 2.470 129 G HA2 -0.169 3.796 3.960 0.009 0.000 0.220 129 G HA3 -0.169 3.796 3.960 0.009 0.000 0.220 129 G C 1.408 176.276 174.900 -0.054 0.000 1.121 129 G CA 0.814 45.881 45.100 -0.055 0.000 0.766 129 G HN 0.465 nan 8.290 nan 0.000 0.553 130 G N -0.180 108.591 108.800 -0.049 0.000 3.042 130 G HA2 0.302 4.267 3.960 0.009 0.000 0.212 130 G HA3 0.302 4.267 3.960 0.009 0.000 0.212 130 G C 0.520 175.381 174.900 -0.065 0.000 1.166 130 G CA -0.528 44.541 45.100 -0.053 0.000 0.767 130 G HN 0.382 nan 8.290 nan 0.000 0.546 131 I N 1.668 122.183 120.570 -0.092 0.000 2.556 131 I HA 0.060 4.236 4.170 0.009 0.000 0.284 131 I C -0.245 175.817 176.117 -0.091 0.000 1.114 131 I CA -0.178 61.050 61.300 -0.121 0.000 1.418 131 I CB 0.849 38.716 38.000 -0.222 0.000 1.394 131 I HN 0.011 nan 8.210 nan 0.000 0.552 132 N N 7.302 125.956 118.700 -0.076 0.000 2.483 132 N HA 0.245 4.991 4.740 0.009 0.000 0.267 132 N C 0.630 176.110 175.510 -0.050 0.000 0.998 132 N CA -0.431 52.590 53.050 -0.049 0.000 0.918 132 N CB 1.524 39.993 38.487 -0.029 0.000 1.215 132 N HN 0.603 nan 8.380 nan 0.000 0.500 133 L N 3.202 124.402 121.223 -0.038 0.000 2.013 133 L HA -0.218 4.128 4.340 0.009 0.000 0.212 133 L C 2.166 179.111 176.870 0.125 0.000 1.073 133 L CA 1.488 56.324 54.840 -0.007 0.000 0.753 133 L CB -0.215 41.885 42.059 0.068 0.000 0.890 133 L HN 0.531 nan 8.230 nan 0.000 0.432 134 K N 0.176 120.649 120.400 0.120 0.000 2.063 134 K HA -0.206 4.119 4.320 0.009 0.000 0.208 134 K C 2.136 178.806 176.600 0.116 0.000 1.048 134 K CA 1.478 57.849 56.287 0.141 0.000 0.928 134 K CB -0.129 32.408 32.500 0.062 0.000 0.713 134 K HN 0.320 nan 8.250 nan 0.000 0.442 135 K N 0.112 120.543 120.400 0.052 0.000 2.057 135 K HA -0.010 4.315 4.320 0.009 0.000 0.206 135 K C 2.240 178.853 176.600 0.021 0.000 1.050 135 K CA 0.990 57.297 56.287 0.033 0.000 0.935 135 K CB -0.033 32.472 32.500 0.009 0.000 0.715 135 K HN 0.089 nan 8.250 nan 0.000 0.439 136 M N 0.044 119.624 119.600 -0.033 0.000 2.073 136 M HA -0.200 4.285 4.480 0.009 0.000 0.258 136 M C 2.051 178.289 176.300 -0.103 0.000 1.070 136 M CA 1.821 57.053 55.300 -0.115 0.000 1.103 136 M CB -0.948 31.494 32.600 -0.264 0.000 1.321 136 M HN 0.124 nan 8.290 nan 0.000 0.405 137 Y N 0.577 120.875 120.300 -0.002 0.000 2.384 137 Y HA -0.174 4.381 4.550 0.009 0.000 0.289 137 Y C 2.225 178.135 175.900 0.016 0.000 1.152 137 Y CA 1.271 59.376 58.100 0.008 0.000 1.258 137 Y CB -0.612 37.854 38.460 0.010 0.000 0.979 137 Y HN 0.276 nan 8.280 nan 0.000 0.549 138 K N -0.181 120.308 120.400 0.148 0.000 2.400 138 K HA 0.101 4.426 4.320 0.009 0.000 0.194 138 K C 1.405 178.047 176.600 0.071 0.000 1.033 138 K CA 0.958 57.304 56.287 0.099 0.000 1.021 138 K CB 0.135 32.681 32.500 0.075 0.000 0.808 138 K HN 0.460 nan 8.250 nan 0.000 0.505 139 I N -4.420 116.184 120.570 0.058 0.000 4.312 139 I HA 0.197 4.372 4.170 0.009 0.000 0.324 139 I C 0.661 176.807 176.117 0.049 0.000 1.298 139 I CA -0.167 61.163 61.300 0.049 0.000 1.231 139 I CB 1.054 39.080 38.000 0.044 0.000 1.152 139 I HN -0.204 nan 8.210 nan 0.000 0.421 140 T N 0.900 115.478 114.554 0.039 0.000 2.754 140 T HA 0.562 4.917 4.350 0.009 0.000 0.296 140 T C -0.761 173.966 174.700 0.045 0.000 1.205 140 T CA 0.132 62.255 62.100 0.039 0.000 1.009 140 T CB 1.940 70.823 68.868 0.025 0.000 1.368 140 T HN 0.417 nan 8.240 nan 0.000 0.509 141 T N -0.903 113.686 114.554 0.058 0.000 2.916 141 T HA 0.521 4.876 4.350 0.009 0.000 0.292 141 T C 0.914 175.658 174.700 0.074 0.000 1.064 141 T CA -0.659 61.496 62.100 0.092 0.000 1.011 141 T CB 1.837 70.772 68.868 0.112 0.000 1.152 141 T HN 0.585 nan 8.240 nan 0.000 0.510 142 E N 0.525 120.790 120.200 0.108 0.000 2.058 142 E HA -0.177 4.178 4.350 0.009 0.000 0.194 142 E C 1.611 178.344 176.600 0.222 0.000 0.997 142 E CA 1.259 57.744 56.400 0.142 0.000 0.801 142 E CB -0.032 29.796 29.700 0.214 0.000 0.746 142 E HN 0.501 nan 8.360 nan 0.000 0.450 143 K N 0.582 121.098 120.400 0.193 0.000 2.063 143 K HA -0.207 4.118 4.320 0.009 0.000 0.208 143 K C 2.177 178.896 176.600 0.198 0.000 1.048 143 K CA 1.273 57.681 56.287 0.202 0.000 0.928 143 K CB -0.577 32.016 32.500 0.154 0.000 0.713 143 K HN 0.321 nan 8.250 nan 0.000 0.442 144 Q N 0.315 120.204 119.800 0.149 0.000 2.096 144 Q HA -0.108 4.237 4.340 0.009 0.000 0.204 144 Q C 2.111 178.205 176.000 0.155 0.000 0.982 144 Q CA 1.489 57.368 55.803 0.127 0.000 0.850 144 Q CB 0.025 28.819 28.738 0.093 0.000 0.901 144 Q HN 0.291 nan 8.270 nan 0.000 0.422 145 M N -0.407 119.299 119.600 0.177 0.000 2.175 145 M HA -0.165 4.320 4.480 0.009 0.000 0.264 145 M C 1.886 178.369 176.300 0.306 0.000 1.063 145 M CA 0.746 56.179 55.300 0.221 0.000 1.119 145 M CB -0.100 32.611 32.600 0.185 0.000 1.377 145 M HN 0.244 nan 8.290 nan 0.000 0.415 146 L N 0.181 121.613 121.223 0.347 0.000 2.083 146 L HA -0.143 4.202 4.340 0.009 0.000 0.209 146 L C 2.576 179.640 176.870 0.324 0.000 1.083 146 L CA 1.707 56.738 54.840 0.318 0.000 0.752 146 L CB -0.919 41.329 42.059 0.315 0.000 0.899 146 L HN 0.212 nan 8.230 nan 0.000 0.433 147 R N -0.301 120.390 120.500 0.319 0.000 2.081 147 R HA -0.121 4.224 4.340 0.009 0.000 0.235 147 R C 1.915 178.339 176.300 0.207 0.000 1.131 147 R CA 1.205 57.486 56.100 0.302 0.000 0.960 147 R CB -0.752 29.656 30.300 0.179 0.000 0.856 147 R HN 0.479 nan 8.270 nan 0.000 0.436 148 N N 1.145 119.932 118.700 0.146 0.000 2.188 148 N HA -0.150 4.596 4.740 0.009 0.000 0.184 148 N C 1.817 177.357 175.510 0.050 0.000 1.018 148 N CA 0.682 53.771 53.050 0.066 0.000 0.858 148 N CB -0.348 38.169 38.487 0.049 0.000 0.989 148 N HN 0.110 nan 8.380 nan 0.000 0.426 149 L N 0.928 122.211 121.223 0.099 0.000 2.017 149 L HA -0.078 4.268 4.340 0.009 0.000 0.208 149 L C 1.989 178.892 176.870 0.056 0.000 1.073 149 L CA 1.314 56.171 54.840 0.027 0.000 0.745 149 L CB -0.549 41.571 42.059 0.101 0.000 0.894 149 L HN -0.119 nan 8.230 nan 0.000 0.432 150 V N -0.071 119.976 119.914 0.222 0.000 2.343 150 V HA -0.306 3.819 4.120 0.009 0.000 0.247 150 V C 2.663 178.883 176.094 0.211 0.000 1.051 150 V CA 2.125 64.618 62.300 0.321 0.000 1.036 150 V CB -0.719 31.386 31.823 0.470 0.000 0.654 150 V HN 0.539 nan 8.190 nan 0.000 0.451 151 K N 0.176 120.661 120.400 0.141 0.000 2.057 151 K HA -0.265 4.060 4.320 0.009 0.000 0.207 151 K C 2.174 178.779 176.600 0.010 0.000 1.049 151 K CA 1.896 58.224 56.287 0.068 0.000 0.931 151 K CB -0.112 32.379 32.500 -0.015 0.000 0.714 151 K HN 0.405 nan 8.250 nan 0.000 0.440 152 E N -0.135 120.030 120.200 -0.060 0.000 2.106 152 E HA -0.182 4.173 4.350 0.009 0.000 0.192 152 E C 1.590 178.123 176.600 -0.111 0.000 0.984 152 E CA 1.435 57.769 56.400 -0.110 0.000 0.806 152 E CB -0.342 29.247 29.700 -0.185 0.000 0.750 152 E HN 0.385 nan 8.360 nan 0.000 0.458 153 Y N 1.096 121.281 120.300 -0.191 0.000 2.181 153 Y HA -0.138 4.417 4.550 0.008 0.000 0.288 153 Y C 2.246 178.100 175.900 -0.077 0.000 1.146 153 Y CA 1.686 59.584 58.100 -0.337 0.000 1.164 153 Y CB -0.111 37.741 38.460 -1.013 0.000 0.982 153 Y HN 0.106 nan 8.280 nan 0.000 0.515 154 E N -0.055 120.241 120.200 0.159 0.000 2.072 154 E HA -0.154 4.202 4.350 0.009 0.000 0.191 154 E C 2.391 179.074 176.600 0.139 0.000 0.985 154 E CA 0.931 57.441 56.400 0.184 0.000 0.801 154 E CB -0.612 29.197 29.700 0.182 0.000 0.750 154 E HN 0.460 nan 8.360 nan 0.000 0.452 155 L N -0.049 121.247 121.223 0.121 0.000 2.093 155 L HA -0.139 4.206 4.340 0.009 0.000 0.208 155 L C 2.460 179.367 176.870 0.061 0.000 1.085 155 L CA 0.871 55.798 54.840 0.146 0.000 0.755 155 L CB -0.435 41.660 42.059 0.060 0.000 0.904 155 L HN 0.054 nan 8.230 nan 0.000 0.435 156 F N 1.029 120.904 119.950 -0.124 0.000 2.069 156 F HA -0.290 4.243 4.527 0.009 0.000 0.298 156 F C 2.449 178.189 175.800 -0.100 0.000 1.113 156 F CA 1.663 59.548 58.000 -0.191 0.000 1.214 156 F CB -0.215 38.699 39.000 -0.143 0.000 0.978 156 F HN -0.006 nan 8.300 nan 0.000 0.474 157 A N -0.861 122.054 122.820 0.158 0.000 1.930 157 A HA -0.104 4.221 4.320 0.009 0.000 0.217 157 A C 2.133 179.663 177.584 -0.090 0.000 1.175 157 A CA 2.050 54.133 52.037 0.077 0.000 0.627 157 A CB -1.282 17.856 19.000 0.230 0.000 0.815 157 A HN 0.464 nan 8.150 nan 0.000 0.443 158 T N -1.775 112.695 114.554 -0.141 0.000 2.851 158 T HA -0.007 4.349 4.350 0.009 0.000 0.262 158 T C 1.513 175.876 174.700 -0.561 0.000 1.043 158 T CA 1.711 63.587 62.100 -0.374 0.000 1.140 158 T CB -0.279 68.271 68.868 -0.531 0.000 0.872 158 T HN 0.607 nan 8.240 nan 0.000 0.446 159 Y N 0.238 120.440 120.300 -0.164 0.000 2.609 159 Y HA 0.364 4.919 4.550 0.009 0.000 0.281 159 Y C 2.547 178.312 175.900 -0.224 0.000 1.132 159 Y CA -0.389 57.615 58.100 -0.161 0.000 1.264 159 Y CB 0.010 38.399 38.460 -0.118 0.000 1.325 159 Y HN -0.107 nan 8.280 nan 0.000 0.514 160 R N 0.017 120.350 120.500 -0.277 0.000 2.066 160 R HA -0.091 4.255 4.340 0.009 0.000 0.232 160 R C 2.042 178.110 176.300 -0.387 0.000 1.131 160 R CA 1.520 57.367 56.100 -0.422 0.000 0.955 160 R CB -0.815 28.902 30.300 -0.970 0.000 0.851 160 R HN 0.143 nan 8.270 nan 0.000 0.432 161 V N 1.671 121.233 119.914 -0.586 0.000 2.233 161 V HA -0.184 3.942 4.120 0.009 0.000 0.247 161 V C -0.872 174.972 176.094 -0.418 0.000 1.050 161 V CA 1.981 64.011 62.300 -0.449 0.000 1.010 161 V CB -1.129 30.490 31.823 -0.339 0.000 0.637 161 V HN 0.219 nan 8.190 nan 0.000 0.444 162 P HA -0.171 nan 4.420 nan 0.000 0.215 162 P C 1.687 178.769 177.300 -0.364 0.000 1.157 162 P CA 2.184 64.697 63.100 -0.979 0.000 0.868 162 P CB -0.177 31.038 31.700 -0.809 0.000 0.788 163 A N -1.150 121.585 122.820 -0.142 0.000 1.873 163 A HA -0.208 4.117 4.320 0.009 0.000 0.215 163 A C 2.383 179.938 177.584 -0.047 0.000 1.186 163 A CA 1.777 53.827 52.037 0.023 0.000 0.616 163 A CB -1.718 17.386 19.000 0.174 0.000 0.823 163 A HN 0.217 nan 8.150 nan 0.000 0.442 164 C N -0.575 118.711 119.300 -0.024 0.000 2.422 164 C HA -0.027 4.438 4.460 0.009 0.000 0.279 164 C C 3.249 178.202 174.990 -0.062 0.000 1.305 164 C CA 1.221 60.218 59.018 -0.036 0.000 1.757 164 C CB -1.224 26.551 27.740 0.057 0.000 1.962 164 C HN 0.612 nan 8.230 nan 0.000 0.499 165 S N 0.383 116.063 115.700 -0.034 0.000 2.368 165 S HA -0.113 4.362 4.470 0.009 0.000 0.224 165 S C 1.983 176.604 174.600 0.035 0.000 1.029 165 S CA 1.056 59.295 58.200 0.064 0.000 0.988 165 S CB -0.253 63.077 63.200 0.217 0.000 0.838 165 S HN 0.622 nan 8.310 nan 0.000 0.462 166 R N 0.881 121.385 120.500 0.006 0.000 2.096 166 R HA -0.010 4.335 4.340 0.009 0.000 0.235 166 R C 2.569 178.788 176.300 -0.134 0.000 1.127 166 R CA 1.188 57.309 56.100 0.035 0.000 0.968 166 R CB -0.221 30.173 30.300 0.158 0.000 0.861 166 R HN 0.295 nan 8.270 nan 0.000 0.440 167 R N 0.667 120.877 120.500 -0.482 0.000 2.062 167 R HA -0.053 4.292 4.340 0.009 0.000 0.229 167 R C 2.106 178.240 176.300 -0.277 0.000 1.128 167 R CA 1.429 57.060 56.100 -0.782 0.000 0.960 167 R CB -0.162 29.509 30.300 -1.048 0.000 0.855 167 R HN 0.205 nan 8.270 nan 0.000 0.432 168 A N -0.457 122.277 122.820 -0.144 0.000 2.014 168 A HA 0.118 4.444 4.320 0.009 0.000 0.218 168 A C 1.643 179.199 177.584 -0.047 0.000 1.163 168 A CA 1.209 53.236 52.037 -0.015 0.000 0.652 168 A CB -0.444 18.608 19.000 0.088 0.000 0.808 168 A HN 0.636 nan 8.150 nan 0.000 0.449 169 G N -3.461 105.274 108.800 -0.108 0.000 2.179 169 G HA2 -0.262 3.704 3.960 0.009 0.000 0.260 169 G HA3 -0.262 3.704 3.960 0.009 0.000 0.260 169 G C -0.055 174.580 174.900 -0.443 0.000 0.977 169 G CA 0.668 45.610 45.100 -0.264 0.000 0.641 169 G HN 0.575 nan 8.290 nan 0.000 0.533 170 Y N -1.719 118.614 120.300 0.054 0.000 2.615 170 Y HA 0.671 5.224 4.550 0.006 0.000 0.341 170 Y C 0.131 176.086 175.900 0.091 0.000 1.089 170 Y CA -1.368 56.771 58.100 0.065 0.000 1.049 170 Y CB 1.185 39.679 38.460 0.056 0.000 1.296 170 Y HN 0.238 nan 8.280 nan 0.000 0.470 171 L N 3.357 124.755 121.223 0.291 0.000 2.410 171 L HA 0.359 4.705 4.340 0.009 0.000 0.273 171 L C -1.038 175.958 176.870 0.209 0.000 1.152 171 L CA 0.210 55.194 54.840 0.239 0.000 0.855 171 L CB -0.179 41.996 42.059 0.193 0.000 1.129 171 L HN 0.329 nan 8.230 nan 0.000 0.463 172 I N 5.243 125.929 120.570 0.192 0.000 2.404 172 I HA 0.291 4.466 4.170 0.009 0.000 0.293 172 I C 0.538 176.766 176.117 0.185 0.000 0.992 172 I CA -0.028 61.372 61.300 0.167 0.000 1.149 172 I CB 1.597 39.673 38.000 0.126 0.000 1.315 172 I HN 0.779 nan 8.210 nan 0.000 0.446 173 E N 2.364 122.699 120.200 0.225 0.000 2.571 173 E HA 0.069 4.424 4.350 0.009 0.000 0.222 173 E C 0.128 176.964 176.600 0.393 0.000 0.904 173 E CA 0.098 56.670 56.400 0.286 0.000 1.157 173 E CB 1.157 30.985 29.700 0.213 0.000 1.158 173 E HN 0.769 nan 8.360 nan 0.000 0.540 174 T N -0.832 113.930 114.554 0.346 0.000 2.888 174 T HA 0.604 4.959 4.350 0.009 0.000 0.288 174 T C 0.033 174.952 174.700 0.364 0.000 1.063 174 T CA -0.749 61.522 62.100 0.284 0.000 1.010 174 T CB 1.907 70.868 68.868 0.154 0.000 1.214 174 T HN -0.006 nan 8.240 nan 0.000 0.533 175 S N -1.010 114.809 115.700 0.199 0.000 2.638 175 S HA 0.625 5.101 4.470 0.009 0.000 0.302 175 S C -0.624 174.069 174.600 0.156 0.000 1.096 175 S CA -1.001 57.343 58.200 0.239 0.000 0.953 175 S CB 1.284 64.581 63.200 0.162 0.000 1.107 175 S HN 1.142 nan 8.310 nan 0.000 0.503 176 C N 2.779 122.175 119.300 0.161 0.000 2.264 176 C HA 0.734 5.199 4.460 0.009 0.000 0.322 176 C C 0.055 175.046 174.990 0.002 0.000 1.210 176 C CA -0.005 59.077 59.018 0.106 0.000 1.539 176 C CB -0.927 26.893 27.740 0.134 0.000 2.167 176 C HN 0.915 nan 8.230 nan 0.000 0.463 177 T N 4.884 119.404 114.554 -0.057 0.000 2.859 177 T HA 0.585 4.940 4.350 0.009 0.000 0.281 177 T C -0.567 173.883 174.700 -0.417 0.000 1.005 177 T CA -0.319 61.642 62.100 -0.232 0.000 1.025 177 T CB 1.517 70.278 68.868 -0.179 0.000 0.977 177 T HN 0.530 nan 8.240 nan 0.000 0.458 178 V N 4.228 123.798 119.914 -0.574 0.000 2.443 178 V HA 0.422 4.547 4.120 0.009 0.000 0.293 178 V C -0.458 175.338 176.094 -0.497 0.000 1.021 178 V CA -0.789 61.195 62.300 -0.528 0.000 0.848 178 V CB 1.666 33.109 31.823 -0.633 0.000 0.998 178 V HN 0.715 nan 8.190 nan 0.000 0.424 179 L N 4.114 125.057 121.223 -0.467 0.000 2.276 179 L HA 0.530 4.875 4.340 0.009 0.000 0.286 179 L C -0.585 176.146 176.870 -0.232 0.000 1.024 179 L CA -0.305 54.348 54.840 -0.312 0.000 0.826 179 L CB 1.353 43.243 42.059 -0.281 0.000 1.211 179 L HN 0.650 nan 8.230 nan 0.000 0.422 180 D N 4.601 124.916 120.400 -0.143 0.000 2.347 180 D HA 0.146 4.791 4.640 0.009 0.000 0.235 180 D C 0.379 176.644 176.300 -0.058 0.000 1.149 180 D CA -0.308 53.652 54.000 -0.068 0.000 0.850 180 D CB 1.509 42.363 40.800 0.091 0.000 1.061 180 D HN 0.326 nan 8.370 nan 0.000 0.487 181 L N 3.286 124.441 121.223 -0.114 0.000 2.628 181 L HA 0.159 4.505 4.340 0.009 0.000 0.229 181 L C 1.172 177.976 176.870 -0.109 0.000 1.137 181 L CA 0.088 54.842 54.840 -0.143 0.000 0.909 181 L CB -0.753 41.128 42.059 -0.297 0.000 1.137 181 L HN 0.373 nan 8.230 nan 0.000 0.470 182 K N 0.540 120.891 120.400 -0.082 0.000 2.466 182 K HA 0.176 4.501 4.320 0.009 0.000 0.278 182 K C 1.285 177.812 176.600 -0.122 0.000 1.048 182 K CA 1.066 57.256 56.287 -0.162 0.000 1.088 182 K CB -0.047 32.235 32.500 -0.364 0.000 0.884 182 K HN 0.338 nan 8.250 nan 0.000 0.478 183 G N 3.638 112.375 108.800 -0.105 0.000 2.199 183 G HA2 -0.285 3.680 3.960 0.009 0.000 0.254 183 G HA3 -0.285 3.680 3.960 0.009 0.000 0.254 183 G C 0.337 175.208 174.900 -0.049 0.000 0.982 183 G CA 0.301 45.358 45.100 -0.072 0.000 0.632 183 G HN 0.808 nan 8.290 nan 0.000 0.529 184 I N 0.430 120.969 120.570 -0.052 0.000 3.060 184 I HA 0.643 4.818 4.170 0.009 0.000 0.285 184 I C 0.632 176.748 176.117 -0.002 0.000 1.190 184 I CA 0.024 61.306 61.300 -0.031 0.000 1.363 184 I CB 1.227 39.207 38.000 -0.033 0.000 1.396 184 I HN 0.448 nan 8.210 nan 0.000 0.607 185 S N 4.805 120.515 115.700 0.016 0.000 2.437 185 S HA 0.446 4.921 4.470 0.009 0.000 0.305 185 S C 0.671 175.313 174.600 0.070 0.000 1.109 185 S CA -0.918 57.309 58.200 0.046 0.000 1.099 185 S CB 1.643 64.869 63.200 0.043 0.000 1.004 185 S HN 0.788 nan 8.310 nan 0.000 0.475 186 L N 2.712 123.994 121.223 0.098 0.000 2.081 186 L HA -0.121 4.225 4.340 0.009 0.000 0.212 186 L C 2.980 179.939 176.870 0.148 0.000 1.080 186 L CA 1.637 56.534 54.840 0.095 0.000 0.754 186 L CB -0.681 41.474 42.059 0.160 0.000 0.893 186 L HN 0.909 nan 8.230 nan 0.000 0.433 187 S N 0.080 115.910 115.700 0.217 0.000 2.368 187 S HA -0.226 4.249 4.470 0.009 0.000 0.225 187 S C 1.675 176.430 174.600 0.258 0.000 1.030 187 S CA 1.920 60.294 58.200 0.289 0.000 0.999 187 S CB -0.345 62.970 63.200 0.191 0.000 0.844 187 S HN 0.502 nan 8.310 nan 0.000 0.459 188 N N 0.516 119.302 118.700 0.144 0.000 2.166 188 N HA -0.073 4.672 4.740 0.009 0.000 0.186 188 N C 1.991 177.586 175.510 0.143 0.000 1.019 188 N CA 0.931 54.050 53.050 0.116 0.000 0.856 188 N CB -0.289 38.222 38.487 0.040 0.000 0.993 188 N HN 0.520 nan 8.380 nan 0.000 0.426 189 A N 0.690 123.559 122.820 0.080 0.000 1.858 189 A HA -0.178 4.147 4.320 0.009 0.000 0.216 189 A C 1.627 179.234 177.584 0.039 0.000 1.190 189 A CA 1.282 53.331 52.037 0.021 0.000 0.617 189 A CB -1.018 17.931 19.000 -0.083 0.000 0.827 189 A HN 0.338 nan 8.150 nan 0.000 0.443 190 Y N -0.766 119.625 120.300 0.152 0.000 2.333 190 Y HA -0.185 4.371 4.550 0.009 0.000 0.290 190 Y C 2.452 178.421 175.900 0.115 0.000 1.144 190 Y CA 1.437 59.607 58.100 0.117 0.000 1.228 190 Y CB -0.497 38.018 38.460 0.092 0.000 0.985 190 Y HN 0.485 nan 8.280 nan 0.000 0.542 191 H N -0.779 118.424 119.070 0.222 0.000 2.529 191 H HA 0.011 4.573 4.556 0.009 0.000 0.277 191 H C 1.604 177.029 175.328 0.161 0.000 0.999 191 H CA 1.513 57.664 56.048 0.172 0.000 1.256 191 H CB 0.356 30.206 29.762 0.147 0.000 1.402 191 H HN 0.315 nan 8.280 nan 0.000 0.566 192 V N -1.804 118.257 119.914 0.246 0.000 3.376 192 V HA 0.097 4.222 4.120 0.009 0.000 0.313 192 V C 1.964 178.193 176.094 0.225 0.000 1.393 192 V CA 0.059 62.490 62.300 0.219 0.000 1.125 192 V CB -0.506 31.419 31.823 0.170 0.000 1.037 192 V HN 0.140 nan 8.190 nan 0.000 0.440 193 L N 1.710 123.048 121.223 0.192 0.000 2.043 193 L HA -0.179 4.166 4.340 0.009 0.000 0.212 193 L C 3.026 179.970 176.870 0.124 0.000 1.075 193 L CA 2.353 57.308 54.840 0.191 0.000 0.752 193 L CB -0.454 41.723 42.059 0.196 0.000 0.891 193 L HN 0.705 nan 8.230 nan 0.000 0.432 194 S N -1.294 114.465 115.700 0.099 0.000 2.399 194 S HA -0.282 4.194 4.470 0.009 0.000 0.231 194 S C 1.938 176.562 174.600 0.040 0.000 1.022 194 S CA 1.172 59.393 58.200 0.035 0.000 0.983 194 S CB -0.752 62.487 63.200 0.065 0.000 0.803 194 S HN 0.505 nan 8.310 nan 0.000 0.480 195 Y N 2.185 122.498 120.300 0.021 0.000 2.184 195 Y HA 0.162 4.718 4.550 0.009 0.000 0.290 195 Y C 1.967 177.872 175.900 0.008 0.000 1.129 195 Y CA 0.900 59.017 58.100 0.029 0.000 1.144 195 Y CB -0.420 38.075 38.460 0.058 0.000 0.995 195 Y HN 0.217 nan 8.280 nan 0.000 0.513 196 I N 0.230 120.798 120.570 -0.004 0.000 2.264 196 I HA -0.311 3.864 4.170 0.009 0.000 0.248 196 I C 2.567 178.545 176.117 -0.231 0.000 1.111 196 I CA 1.408 62.686 61.300 -0.036 0.000 1.382 196 I CB -0.442 37.686 38.000 0.213 0.000 1.060 196 I HN 0.134 nan 8.210 nan 0.000 0.418 197 K N 0.929 121.048 120.400 -0.470 0.000 2.057 197 K HA -0.200 4.126 4.320 0.009 0.000 0.207 197 K C 1.588 177.847 176.600 -0.569 0.000 1.049 197 K CA 1.721 57.392 56.287 -1.027 0.000 0.931 197 K CB -0.301 31.609 32.500 -0.983 0.000 0.714 197 K HN 0.264 nan 8.250 nan 0.000 0.440 198 D N 0.244 120.417 120.400 -0.380 0.000 2.144 198 D HA -0.117 4.529 4.640 0.009 0.000 0.199 198 D C 1.983 178.113 176.300 -0.282 0.000 0.984 198 D CA 0.746 54.583 54.000 -0.271 0.000 0.834 198 D CB -0.074 40.626 40.800 -0.168 0.000 0.955 198 D HN -0.028 nan 8.370 nan 0.000 0.465 199 V N 1.276 120.964 119.914 -0.377 0.000 2.358 199 V HA -0.193 3.932 4.120 0.009 0.000 0.246 199 V C 2.490 178.478 176.094 -0.178 0.000 1.047 199 V CA 1.681 63.818 62.300 -0.271 0.000 1.035 199 V CB -0.682 30.953 31.823 -0.314 0.000 0.658 199 V HN 0.173 nan 8.190 nan 0.000 0.452 200 A N -0.201 122.502 122.820 -0.196 0.000 1.930 200 A HA -0.223 4.103 4.320 0.009 0.000 0.217 200 A C 2.003 179.458 177.584 -0.216 0.000 1.175 200 A CA 1.868 53.818 52.037 -0.145 0.000 0.627 200 A CB -0.528 18.461 19.000 -0.019 0.000 0.815 200 A HN 0.541 nan 8.150 nan 0.000 0.443 201 D N 0.156 120.390 120.400 -0.278 0.000 2.097 201 D HA -0.118 4.528 4.640 0.009 0.000 0.195 201 D C 1.908 177.941 176.300 -0.445 0.000 0.989 201 D CA 1.267 55.065 54.000 -0.336 0.000 0.827 201 D CB -0.356 40.262 40.800 -0.303 0.000 0.966 201 D HN 0.512 nan 8.370 nan 0.000 0.456 202 I N 0.988 121.359 120.570 -0.332 0.000 2.226 202 I HA -0.248 3.927 4.170 0.009 0.000 0.245 202 I C 2.431 178.355 176.117 -0.322 0.000 1.100 202 I CA 0.773 61.879 61.300 -0.322 0.000 1.374 202 I CB -0.127 37.823 38.000 -0.084 0.000 1.057 202 I HN -0.102 nan 8.210 nan 0.000 0.413 203 S N 0.228 115.801 115.700 -0.213 0.000 2.343 203 S HA -0.251 4.225 4.470 0.009 0.000 0.219 203 S C 1.962 176.377 174.600 -0.309 0.000 1.033 203 S CA 1.419 59.496 58.200 -0.205 0.000 1.014 203 S CB -0.360 62.792 63.200 -0.080 0.000 0.915 203 S HN 0.461 nan 8.310 nan 0.000 0.435 204 Q N 0.702 120.308 119.800 -0.323 0.000 2.119 204 Q HA -0.006 4.340 4.340 0.009 0.000 0.201 204 Q C 1.744 177.462 176.000 -0.469 0.000 0.972 204 Q CA 1.031 56.628 55.803 -0.343 0.000 0.847 204 Q CB -0.147 28.429 28.738 -0.270 0.000 0.903 204 Q HN 0.424 nan 8.270 nan 0.000 0.433 205 N N -0.733 117.560 118.700 -0.679 0.000 2.290 205 N HA -0.075 4.671 4.740 0.009 0.000 0.179 205 N C 0.821 175.740 175.510 -0.984 0.000 1.016 205 N CA 1.122 53.625 53.050 -0.911 0.000 0.871 205 N CB 0.142 37.819 38.487 -1.349 0.000 0.987 205 N HN 0.319 nan 8.380 nan 0.000 0.431 206 Y N -1.942 117.951 120.300 -0.680 0.000 2.430 206 Y HA 0.289 4.844 4.550 0.009 0.000 0.248 206 Y C -0.101 175.121 175.900 -1.129 0.000 1.108 206 Y CA -0.423 57.127 58.100 -0.915 0.000 1.264 206 Y CB 0.088 37.686 38.460 -1.436 0.000 1.172 206 Y HN -0.068 nan 8.280 nan 0.000 0.520 207 Y N 1.519 121.525 120.300 -0.490 0.000 2.517 207 Y HA 0.367 4.922 4.550 0.009 0.000 0.330 207 Y C -2.507 173.108 175.900 -0.475 0.000 0.917 207 Y CA -3.502 54.282 58.100 -0.526 0.000 1.131 207 Y CB 0.098 37.998 38.460 -0.933 0.000 1.175 207 Y HN -0.107 nan 8.280 nan 0.000 0.620 208 P HA -0.067 nan 4.420 nan 0.000 0.267 208 P C 0.167 177.304 177.300 -0.271 0.000 1.200 208 P CA 0.686 63.541 63.100 -0.407 0.000 0.772 208 P CB 0.936 32.281 31.700 -0.593 0.000 0.855 209 E N 0.313 120.401 120.200 -0.188 0.000 2.722 209 E HA -0.218 4.137 4.350 0.009 0.000 0.265 209 E C 0.772 177.347 176.600 -0.042 0.000 1.081 209 E CA 0.492 56.832 56.400 -0.101 0.000 0.781 209 E CB -1.109 28.540 29.700 -0.085 0.000 1.372 209 E HN 0.508 nan 8.360 nan 0.000 0.423 210 R N -0.708 119.760 120.500 -0.054 0.000 2.280 210 R HA 0.242 4.587 4.340 0.009 0.000 0.195 210 R C 1.159 177.436 176.300 -0.038 0.000 0.935 210 R CA 0.258 56.342 56.100 -0.026 0.000 1.033 210 R CB 0.155 30.432 30.300 -0.040 0.000 0.964 210 R HN 0.282 nan 8.270 nan 0.000 0.489 211 M N -0.517 119.065 119.600 -0.030 0.000 2.185 211 M HA 0.167 4.652 4.480 0.009 0.000 0.357 211 M C 1.236 177.554 176.300 0.029 0.000 1.260 211 M CA -0.053 55.244 55.300 -0.006 0.000 1.124 211 M CB 1.727 34.305 32.600 -0.037 0.000 1.600 211 M HN 0.060 nan 8.290 nan 0.000 0.467 212 G N 3.277 112.115 108.800 0.064 0.000 2.764 212 G HA2 0.219 4.185 3.960 0.009 0.000 0.218 212 G HA3 0.219 4.185 3.960 0.009 0.000 0.218 212 G C 0.083 175.034 174.900 0.085 0.000 1.304 212 G CA -0.037 45.114 45.100 0.084 0.000 0.847 212 G HN 0.438 nan 8.290 nan 0.000 0.610 213 K N -0.402 120.044 120.400 0.077 0.000 2.371 213 K HA 0.554 4.880 4.320 0.009 0.000 0.251 213 K C -2.184 174.399 176.600 -0.030 0.000 0.934 213 K CA -0.714 55.572 56.287 -0.002 0.000 0.798 213 K CB 2.631 35.112 32.500 -0.031 0.000 1.204 213 K HN 0.208 nan 8.250 nan 0.000 0.427 214 F N 2.758 122.519 119.950 -0.315 0.000 2.828 214 F HA 0.321 4.854 4.527 0.008 0.000 0.355 214 F C -1.417 174.216 175.800 -0.279 0.000 1.200 214 F CA -0.644 57.217 58.000 -0.232 0.000 1.062 214 F CB 0.759 39.672 39.000 -0.144 0.000 1.351 214 F HN 0.414 nan 8.300 nan 0.000 0.504 215 Y N 5.830 126.028 120.300 -0.170 0.000 2.323 215 Y HA 0.580 5.135 4.550 0.008 0.000 0.331 215 Y C 0.055 175.785 175.900 -0.283 0.000 1.092 215 Y CA -0.872 57.163 58.100 -0.109 0.000 1.150 215 Y CB 1.318 39.700 38.460 -0.131 0.000 1.200 215 Y HN 0.279 nan 8.280 nan 0.000 0.472 216 I N 5.839 126.393 120.570 -0.026 0.000 2.354 216 I HA 0.371 4.547 4.170 0.009 0.000 0.286 216 I C -0.371 175.607 176.117 -0.231 0.000 1.007 216 I CA -0.594 60.606 61.300 -0.167 0.000 1.167 216 I CB 0.647 38.558 38.000 -0.148 0.000 1.320 216 I HN 0.535 nan 8.210 nan 0.000 0.458 217 I N 2.725 123.098 120.570 -0.328 0.000 2.750 217 I HA 0.513 4.688 4.170 0.009 0.000 0.308 217 I C 0.288 176.141 176.117 -0.441 0.000 1.016 217 I CA -0.545 60.455 61.300 -0.501 0.000 1.098 217 I CB 1.467 38.988 38.000 -0.798 0.000 1.279 217 I HN 0.568 nan 8.210 nan 0.000 0.454 218 H N 0.908 119.711 119.070 -0.445 0.000 2.820 218 H HA -0.138 4.424 4.556 0.009 0.000 0.295 218 H C 0.134 175.260 175.328 -0.336 0.000 1.187 218 H CA 0.755 56.594 56.048 -0.348 0.000 1.144 218 H CB -1.787 27.800 29.762 -0.291 0.000 1.354 218 H HN 0.861 nan 8.280 nan 0.000 0.395 219 S N 1.165 116.673 115.700 -0.319 0.000 2.564 219 S HA 0.455 4.930 4.470 0.009 0.000 0.278 219 S C -1.498 172.940 174.600 -0.270 0.000 1.333 219 S CA -1.079 56.857 58.200 -0.441 0.000 1.048 219 S CB 2.419 65.152 63.200 -0.777 0.000 0.900 219 S HN 0.209 nan 8.310 nan 0.000 0.505 220 P HA 0.305 nan 4.420 nan 0.000 0.276 220 P C -0.613 176.660 177.300 -0.046 0.000 1.252 220 P CA -0.675 62.347 63.100 -0.130 0.000 0.802 220 P CB 0.272 31.968 31.700 -0.008 0.000 1.035 221 F N -0.159 119.844 119.950 0.089 0.000 2.563 221 F HA 0.308 4.840 4.527 0.009 0.000 0.363 221 F C 2.015 177.889 175.800 0.123 0.000 1.123 221 F CA 1.995 60.054 58.000 0.098 0.000 1.307 221 F CB -0.675 38.369 39.000 0.072 0.000 1.115 221 F HN 0.721 nan 8.300 nan 0.000 0.592 222 G N 2.594 111.590 108.800 0.327 0.000 2.176 222 G HA2 -0.376 3.590 3.960 0.009 0.000 0.253 222 G HA3 -0.376 3.590 3.960 0.009 0.000 0.253 222 G C 0.916 175.934 174.900 0.197 0.000 0.979 222 G CA 0.282 45.520 45.100 0.230 0.000 0.641 222 G HN 0.695 nan 8.290 nan 0.000 0.530 223 F N 2.691 122.687 119.950 0.077 0.000 2.234 223 F HA -0.024 4.509 4.527 0.009 0.000 0.299 223 F C 2.686 178.527 175.800 0.067 0.000 1.087 223 F CA 2.259 60.277 58.000 0.031 0.000 1.340 223 F CB -0.045 38.941 39.000 -0.024 0.000 1.031 223 F HN 0.394 nan 8.300 nan 0.000 0.500 224 S N -1.091 114.617 115.700 0.015 0.000 2.383 224 S HA -0.223 4.252 4.470 0.009 0.000 0.229 224 S C 1.895 176.468 174.600 -0.046 0.000 1.030 224 S CA 1.773 59.960 58.200 -0.022 0.000 1.002 224 S CB -1.221 62.023 63.200 0.074 0.000 0.829 224 S HN 0.433 nan 8.310 nan 0.000 0.467 225 T N 2.386 116.937 114.554 -0.005 0.000 2.737 225 T HA 0.061 4.416 4.350 0.009 0.000 0.265 225 T C 1.816 176.528 174.700 0.020 0.000 1.038 225 T CA 1.448 63.570 62.100 0.037 0.000 1.144 225 T CB -0.383 68.552 68.868 0.111 0.000 0.866 225 T HN 0.328 nan 8.240 nan 0.000 0.434 226 M N 0.428 119.981 119.600 -0.079 0.000 2.213 226 M HA -0.022 4.464 4.480 0.009 0.000 0.263 226 M C 1.853 177.982 176.300 -0.284 0.000 1.062 226 M CA 1.481 56.638 55.300 -0.240 0.000 1.105 226 M CB -0.728 31.515 32.600 -0.596 0.000 1.385 226 M HN 0.254 nan 8.290 nan 0.000 0.417 227 F N 1.499 121.075 119.950 -0.623 0.000 2.365 227 F HA -0.106 4.426 4.527 0.009 0.000 0.300 227 F C 1.809 177.421 175.800 -0.313 0.000 1.090 227 F CA 1.317 58.998 58.000 -0.532 0.000 1.408 227 F CB -0.264 38.381 39.000 -0.590 0.000 1.060 227 F HN 0.158 nan 8.300 nan 0.000 0.534 228 K N -0.870 119.399 120.400 -0.218 0.000 2.439 228 K HA -0.070 4.256 4.320 0.009 0.000 0.197 228 K C 1.558 178.003 176.600 -0.258 0.000 1.041 228 K CA 0.561 56.709 56.287 -0.232 0.000 0.970 228 K CB -0.058 32.382 32.500 -0.101 0.000 0.773 228 K HN 0.238 nan 8.250 nan 0.000 0.479 229 M N -0.093 119.373 119.600 -0.224 0.000 2.502 229 M HA 0.015 4.500 4.480 0.009 0.000 0.243 229 M C 1.558 177.637 176.300 -0.370 0.000 1.130 229 M CA 0.726 55.931 55.300 -0.158 0.000 1.055 229 M CB 0.482 33.116 32.600 0.056 0.000 1.457 229 M HN -0.096 nan 8.290 nan 0.000 0.488 230 V N -0.515 119.007 119.914 -0.653 0.000 2.788 230 V HA -0.052 4.074 4.120 0.009 0.000 0.241 230 V C 2.089 177.340 176.094 -1.405 0.000 1.083 230 V CA 0.739 62.368 62.300 -1.119 0.000 1.103 230 V CB -0.270 31.091 31.823 -0.769 0.000 0.800 230 V HN 0.332 nan 8.190 nan 0.000 0.476 231 K N 0.569 120.308 120.400 -1.102 0.000 2.089 231 K HA -0.229 4.096 4.320 0.009 0.000 0.210 231 K C -0.191 176.047 176.600 -0.603 0.000 1.048 231 K CA 2.193 57.992 56.287 -0.812 0.000 0.926 231 K CB -1.520 30.612 32.500 -0.614 0.000 0.714 231 K HN 0.406 nan 8.250 nan 0.000 0.448 232 P HA -0.186 nan 4.420 nan 0.000 0.217 232 P C 0.805 177.976 177.300 -0.214 0.000 1.148 232 P CA 1.279 64.188 63.100 -0.319 0.000 0.834 232 P CB -0.086 31.472 31.700 -0.237 0.000 0.783 233 F N -3.674 116.171 119.950 -0.176 0.000 2.668 233 F HA 0.399 4.931 4.527 0.009 0.000 0.301 233 F C 0.018 175.708 175.800 -0.184 0.000 1.106 233 F CA -1.103 56.800 58.000 -0.162 0.000 1.289 233 F CB -0.872 38.042 39.000 -0.144 0.000 1.006 233 F HN -0.292 nan 8.300 nan 0.000 0.535 234 L N 2.648 123.766 121.223 -0.174 0.000 2.307 234 L HA 0.308 4.653 4.340 0.009 0.000 0.284 234 L C 0.052 176.833 176.870 -0.149 0.000 1.023 234 L CA -0.974 53.773 54.840 -0.155 0.000 0.810 234 L CB 1.369 43.267 42.059 -0.268 0.000 1.231 234 L HN 0.225 nan 8.230 nan 0.000 0.423 235 D N 4.008 124.332 120.400 -0.128 0.000 2.357 235 D HA 0.094 4.739 4.640 0.009 0.000 0.242 235 D C -2.071 174.156 176.300 -0.122 0.000 1.153 235 D CA -1.357 52.571 54.000 -0.121 0.000 0.918 235 D CB 1.930 42.656 40.800 -0.123 0.000 1.181 235 D HN 0.187 nan 8.370 nan 0.000 0.435 236 P HA -0.172 nan 4.420 nan 0.000 0.216 236 P C 1.647 178.891 177.300 -0.093 0.000 1.157 236 P CA 0.926 63.970 63.100 -0.093 0.000 0.880 236 P CB 0.188 31.844 31.700 -0.073 0.000 0.791 237 V N -0.831 119.028 119.914 -0.091 0.000 2.358 237 V HA -0.235 3.891 4.120 0.009 0.000 0.246 237 V C 2.298 178.325 176.094 -0.111 0.000 1.047 237 V CA 2.485 64.733 62.300 -0.087 0.000 1.035 237 V CB -1.800 29.975 31.823 -0.081 0.000 0.658 237 V HN 0.202 nan 8.190 nan 0.000 0.452 238 T N 0.242 114.717 114.554 -0.131 0.000 2.684 238 T HA -0.188 4.168 4.350 0.009 0.000 0.267 238 T C 1.971 176.566 174.700 -0.176 0.000 1.036 238 T CA 1.789 63.793 62.100 -0.160 0.000 1.148 238 T CB -0.314 68.452 68.868 -0.170 0.000 0.863 238 T HN 0.291 nan 8.240 nan 0.000 0.436 239 V N 2.368 122.189 119.914 -0.154 0.000 2.392 239 V HA -0.186 3.940 4.120 0.009 0.000 0.249 239 V C 2.770 178.747 176.094 -0.195 0.000 1.059 239 V CA 2.001 64.219 62.300 -0.138 0.000 1.051 239 V CB -1.024 30.732 31.823 -0.111 0.000 0.658 239 V HN 0.688 nan 8.190 nan 0.000 0.455 240 S N -0.156 115.437 115.700 -0.178 0.000 2.474 240 S HA -0.162 4.314 4.470 0.009 0.000 0.235 240 S C 1.655 176.056 174.600 -0.331 0.000 0.997 240 S CA 1.141 59.222 58.200 -0.198 0.000 0.949 240 S CB -0.356 62.789 63.200 -0.092 0.000 0.766 240 S HN 0.680 nan 8.310 nan 0.000 0.517 241 K N 0.249 120.459 120.400 -0.316 0.000 2.358 241 K HA 0.397 4.722 4.320 0.009 0.000 0.197 241 K C -0.273 176.034 176.600 -0.489 0.000 1.025 241 K CA -0.035 56.077 56.287 -0.291 0.000 1.104 241 K CB 0.286 32.731 32.500 -0.091 0.000 0.855 241 K HN 0.434 nan 8.250 nan 0.000 0.531 242 I N 1.411 121.609 120.570 -0.619 0.000 2.331 242 I HA 0.236 4.412 4.170 0.009 0.000 0.292 242 I C -0.765 174.905 176.117 -0.744 0.000 0.998 242 I CA -0.658 60.393 61.300 -0.414 0.000 1.267 242 I CB 0.737 38.628 38.000 -0.182 0.000 1.386 242 I HN -0.155 nan 8.210 nan 0.000 0.476 243 F N 6.515 126.443 119.950 -0.036 0.000 2.499 243 F HA 0.486 5.019 4.527 0.009 0.000 0.333 243 F C 0.002 175.806 175.800 0.007 0.000 1.138 243 F CA -0.568 57.423 58.000 -0.014 0.000 0.945 243 F CB 1.249 40.260 39.000 0.017 0.000 1.181 243 F HN 0.184 nan 8.300 nan 0.000 0.435 244 I N 5.197 125.827 120.570 0.099 0.000 2.301 244 I HA 0.258 4.433 4.170 0.009 0.000 0.292 244 I C -0.333 175.824 176.117 0.067 0.000 1.046 244 I CA -0.260 61.053 61.300 0.022 0.000 1.282 244 I CB 0.536 38.518 38.000 -0.031 0.000 1.409 244 I HN 0.436 nan 8.210 nan 0.000 0.484 245 L N 5.616 126.861 121.223 0.037 0.000 2.379 245 L HA 0.611 4.956 4.340 0.009 0.000 0.269 245 L C 0.984 177.848 176.870 -0.010 0.000 1.084 245 L CA -0.415 54.450 54.840 0.041 0.000 0.802 245 L CB 1.157 43.252 42.059 0.061 0.000 1.175 245 L HN 0.629 nan 8.230 nan 0.000 0.448 246 G N -0.325 108.494 108.800 0.030 0.000 2.782 246 G HA2 0.213 4.178 3.960 0.009 0.000 0.201 246 G HA3 0.213 4.178 3.960 0.009 0.000 0.201 246 G C 0.922 175.861 174.900 0.066 0.000 1.374 246 G CA 0.323 45.437 45.100 0.023 0.000 1.039 246 G HN 0.676 nan 8.290 nan 0.000 0.576 247 S N -0.951 114.789 115.700 0.067 0.000 2.440 247 S HA -0.073 4.402 4.470 0.009 0.000 0.238 247 S C 1.697 176.347 174.600 0.083 0.000 1.010 247 S CA 1.591 59.852 58.200 0.101 0.000 0.972 247 S CB -0.123 63.120 63.200 0.072 0.000 0.774 247 S HN 0.221 nan 8.310 nan 0.000 0.501 248 S N 1.563 117.285 115.700 0.037 0.000 2.618 248 S HA 0.244 4.719 4.470 0.009 0.000 0.242 248 S C 0.945 175.493 174.600 -0.086 0.000 0.972 248 S CA -0.306 57.867 58.200 -0.045 0.000 1.004 248 S CB -0.582 62.598 63.200 -0.032 0.000 0.778 248 S HN 0.803 nan 8.310 nan 0.000 0.459 249 Y N 1.909 122.145 120.300 -0.105 0.000 2.193 249 Y HA -0.133 4.422 4.550 0.009 0.000 0.285 249 Y C 1.648 177.457 175.900 -0.152 0.000 1.166 249 Y CA 1.244 59.254 58.100 -0.150 0.000 1.181 249 Y CB -0.522 37.808 38.460 -0.216 0.000 0.976 249 Y HN 0.083 nan 8.280 nan 0.000 0.520 250 K N 0.852 120.688 120.400 -0.939 0.000 2.057 250 K HA -0.146 4.179 4.320 0.009 0.000 0.207 250 K C 2.019 178.441 176.600 -0.297 0.000 1.049 250 K CA 1.975 57.883 56.287 -0.632 0.000 0.931 250 K CB -0.197 31.937 32.500 -0.611 0.000 0.714 250 K HN 0.387 nan 8.250 nan 0.000 0.440 251 K N 0.610 120.865 120.400 -0.242 0.000 2.147 251 K HA -0.124 4.202 4.320 0.009 0.000 0.205 251 K C 1.976 178.490 176.600 -0.143 0.000 1.049 251 K CA 1.018 57.214 56.287 -0.152 0.000 0.936 251 K CB 0.087 32.518 32.500 -0.115 0.000 0.722 251 K HN 0.103 nan 8.250 nan 0.000 0.446 252 E N 0.998 121.102 120.200 -0.160 0.000 2.072 252 E HA -0.093 4.262 4.350 0.009 0.000 0.190 252 E C 2.095 178.527 176.600 -0.280 0.000 0.982 252 E CA 0.847 57.140 56.400 -0.178 0.000 0.803 252 E CB -0.169 29.443 29.700 -0.146 0.000 0.755 252 E HN 0.294 nan 8.360 nan 0.000 0.453 253 L N 0.465 121.498 121.223 -0.316 0.000 2.131 253 L HA -0.129 4.217 4.340 0.009 0.000 0.210 253 L C 2.470 179.219 176.870 -0.201 0.000 1.092 253 L CA 0.730 55.350 54.840 -0.366 0.000 0.759 253 L CB -0.443 41.471 42.059 -0.242 0.000 0.903 253 L HN 0.093 nan 8.230 nan 0.000 0.435 254 L N -0.385 120.753 121.223 -0.141 0.000 2.362 254 L HA -0.158 4.188 4.340 0.009 0.000 0.219 254 L C 2.362 179.190 176.870 -0.070 0.000 1.134 254 L CA 0.949 55.740 54.840 -0.082 0.000 0.807 254 L CB -0.328 41.687 42.059 -0.073 0.000 0.927 254 L HN 0.232 nan 8.230 nan 0.000 0.447 255 K N -0.554 119.791 120.400 -0.091 0.000 2.296 255 K HA -0.156 4.170 4.320 0.009 0.000 0.200 255 K C 1.938 178.512 176.600 -0.043 0.000 1.048 255 K CA 0.696 56.945 56.287 -0.064 0.000 0.966 255 K CB 0.140 32.596 32.500 -0.073 0.000 0.754 255 K HN 0.085 nan 8.250 nan 0.000 0.466 256 Q N 0.276 120.042 119.800 -0.058 0.000 2.391 256 Q HA 0.236 4.582 4.340 0.009 0.000 0.243 256 Q C -0.256 175.753 176.000 0.015 0.000 0.874 256 Q CA 0.390 56.190 55.803 -0.006 0.000 0.950 256 Q CB 0.875 29.630 28.738 0.029 0.000 1.103 256 Q HN 0.098 nan 8.270 nan 0.000 0.544 257 I N 1.857 122.423 120.570 -0.006 0.000 2.465 257 I HA 0.420 4.595 4.170 0.009 0.000 0.291 257 I C -2.333 173.807 176.117 0.038 0.000 1.014 257 I CA -2.812 58.510 61.300 0.036 0.000 1.093 257 I CB 2.118 40.149 38.000 0.050 0.000 1.267 257 I HN -0.083 nan 8.210 nan 0.000 0.431 258 P HA 0.099 nan 4.420 nan 0.000 0.265 258 P C 0.919 178.246 177.300 0.045 0.000 1.193 258 P CA 0.086 63.206 63.100 0.033 0.000 0.765 258 P CB 0.848 32.561 31.700 0.021 0.000 0.823 259 I N 3.401 123.988 120.570 0.029 0.000 2.335 259 I HA -0.269 3.906 4.170 0.009 0.000 0.251 259 I C 1.876 178.027 176.117 0.056 0.000 1.129 259 I CA 1.535 62.858 61.300 0.038 0.000 1.402 259 I CB -0.031 37.979 38.000 0.017 0.000 1.069 259 I HN 0.417 nan 8.210 nan 0.000 0.424 260 E N 0.057 120.276 120.200 0.033 0.000 2.347 260 E HA -0.197 4.158 4.350 0.009 0.000 0.196 260 E C 0.975 177.600 176.600 0.042 0.000 1.008 260 E CA 0.853 57.268 56.400 0.025 0.000 0.852 260 E CB -0.479 29.206 29.700 -0.024 0.000 0.783 260 E HN 0.542 nan 8.360 nan 0.000 0.505 261 N N 0.450 119.191 118.700 0.069 0.000 2.325 261 N HA 0.088 4.833 4.740 0.009 0.000 0.182 261 N C -0.032 175.720 175.510 0.403 0.000 1.088 261 N CA -0.049 53.100 53.050 0.164 0.000 0.879 261 N CB 0.270 38.830 38.487 0.121 0.000 0.983 261 N HN 0.143 nan 8.380 nan 0.000 0.471 262 L N 2.281 123.679 121.223 0.291 0.000 2.290 262 L HA 0.414 4.759 4.340 0.009 0.000 0.284 262 L C -2.378 174.617 176.870 0.208 0.000 1.078 262 L CA -1.931 53.092 54.840 0.306 0.000 0.815 262 L CB 0.763 42.953 42.059 0.217 0.000 1.162 262 L HN -0.145 nan 8.230 nan 0.000 0.435 263 P HA -0.014 nan 4.420 nan 0.000 0.267 263 P C 0.894 178.163 177.300 -0.052 0.000 1.200 263 P CA -0.148 62.874 63.100 -0.130 0.000 0.772 263 P CB 0.622 31.923 31.700 -0.665 0.000 0.855 264 V N 3.789 123.683 119.914 -0.033 0.000 2.324 264 V HA -0.306 3.819 4.120 0.009 0.000 0.250 264 V C 2.174 178.211 176.094 -0.095 0.000 1.060 264 V CA 2.382 64.663 62.300 -0.031 0.000 1.042 264 V CB -1.287 30.528 31.823 -0.013 0.000 0.650 264 V HN 0.719 nan 8.190 nan 0.000 0.450 265 K N -0.644 119.615 120.400 -0.235 0.000 2.360 265 K HA -0.199 4.127 4.320 0.009 0.000 0.201 265 K C 1.343 177.774 176.600 -0.282 0.000 1.046 265 K CA 1.904 57.993 56.287 -0.331 0.000 0.940 265 K CB -0.358 31.811 32.500 -0.552 0.000 0.748 265 K HN 0.519 nan 8.250 nan 0.000 0.465 266 Y N 0.150 120.476 120.300 0.044 0.000 2.555 266 Y HA 0.316 4.872 4.550 0.009 0.000 0.259 266 Y C 1.241 177.150 175.900 0.015 0.000 1.179 266 Y CA -0.447 57.737 58.100 0.139 0.000 1.230 266 Y CB 1.019 39.575 38.460 0.159 0.000 1.146 266 Y HN 0.349 nan 8.280 nan 0.000 0.526 267 G N -0.731 108.112 108.800 0.070 0.000 2.159 267 G HA2 -0.175 3.790 3.960 0.009 0.000 0.227 267 G HA3 -0.175 3.790 3.960 0.009 0.000 0.227 267 G C 0.663 175.571 174.900 0.015 0.000 0.986 267 G CA -0.125 44.971 45.100 -0.007 0.000 0.651 267 G HN 0.738 nan 8.290 nan 0.000 0.523 268 G N -1.086 107.747 108.800 0.054 0.000 2.702 268 G HA2 0.674 4.640 3.960 0.009 0.000 0.254 268 G HA3 0.674 4.640 3.960 0.009 0.000 0.254 268 G C 0.947 175.879 174.900 0.052 0.000 1.380 268 G CA 0.990 46.128 45.100 0.064 0.000 1.042 268 G HN 1.162 nan 8.290 nan 0.000 0.557 269 T N -3.289 111.307 114.554 0.070 0.000 3.091 269 T HA 0.305 4.660 4.350 0.009 0.000 0.277 269 T C 0.880 175.642 174.700 0.103 0.000 0.996 269 T CA 0.347 62.486 62.100 0.064 0.000 0.897 269 T CB 0.248 69.142 68.868 0.045 0.000 1.109 269 T HN 0.458 nan 8.240 nan 0.000 0.534 270 S N 1.367 117.166 115.700 0.164 0.000 2.488 270 S HA 0.531 5.007 4.470 0.009 0.000 0.278 270 S C -0.283 174.482 174.600 0.276 0.000 1.259 270 S CA -0.317 58.049 58.200 0.275 0.000 1.061 270 S CB 0.092 63.591 63.200 0.499 0.000 0.910 270 S HN 0.353 nan 8.310 nan 0.000 0.491 271 V N 6.468 126.511 119.914 0.216 0.000 2.876 271 V HA 0.447 4.572 4.120 0.009 0.000 0.312 271 V C -0.021 176.097 176.094 0.039 0.000 1.085 271 V CA -0.950 61.415 62.300 0.108 0.000 0.945 271 V CB 1.987 33.833 31.823 0.039 0.000 1.017 271 V HN 0.816 nan 8.190 nan 0.000 0.428 272 L N 1.898 123.016 121.223 -0.175 0.000 2.464 272 L HA 0.279 4.625 4.340 0.009 0.000 0.264 272 L C 1.589 178.420 176.870 -0.066 0.000 1.199 272 L CA -0.238 54.487 54.840 -0.193 0.000 0.818 272 L CB 0.252 42.032 42.059 -0.464 0.000 1.102 272 L HN 0.813 nan 8.230 nan 0.000 0.473 273 H N 1.154 120.167 119.070 -0.095 0.000 2.326 273 H HA -0.009 4.552 4.556 0.009 0.000 0.301 273 H C 0.229 175.508 175.328 -0.082 0.000 1.081 273 H CA 1.277 57.287 56.048 -0.065 0.000 1.334 273 H CB 0.245 29.983 29.762 -0.040 0.000 1.385 273 H HN 0.585 nan 8.280 nan 0.000 0.504 274 N N 0.164 118.786 118.700 -0.129 0.000 2.456 274 N HA 0.142 4.888 4.740 0.009 0.000 0.296 274 N C -1.958 173.443 175.510 -0.181 0.000 1.102 274 N CA -1.377 51.566 53.050 -0.179 0.000 0.924 274 N CB 1.586 40.016 38.487 -0.094 0.000 1.186 274 N HN 0.040 nan 8.380 nan 0.000 0.492 275 P HA -0.133 nan 4.420 nan 0.000 0.217 275 P C 0.340 177.547 177.300 -0.156 0.000 1.148 275 P CA 1.264 64.272 63.100 -0.152 0.000 0.828 275 P CB 0.243 31.869 31.700 -0.124 0.000 0.783 276 N N -1.423 117.185 118.700 -0.152 0.000 2.236 276 N HA -0.006 4.739 4.740 0.009 0.000 0.196 276 N C -0.442 174.949 175.510 -0.199 0.000 1.114 276 N CA 0.004 52.959 53.050 -0.159 0.000 0.859 276 N CB -0.318 38.090 38.487 -0.131 0.000 0.982 276 N HN -0.099 nan 8.380 nan 0.000 0.493 277 D N 0.980 121.246 120.400 -0.223 0.000 2.424 277 D HA 0.059 4.704 4.640 0.009 0.000 0.244 277 D C -0.053 175.996 176.300 -0.420 0.000 1.134 277 D CA 0.673 54.511 54.000 -0.270 0.000 0.881 277 D CB 0.715 41.357 40.800 -0.263 0.000 1.191 277 D HN -0.004 nan 8.370 nan 0.000 0.445 278 K N 2.332 122.438 120.400 -0.490 0.000 2.221 278 K HA 0.234 4.559 4.320 0.009 0.000 0.258 278 K C 0.858 176.959 176.600 -0.832 0.000 0.944 278 K CA -0.753 55.037 56.287 -0.828 0.000 0.823 278 K CB 1.139 32.803 32.500 -1.395 0.000 1.113 278 K HN 0.310 nan 8.250 nan 0.000 0.431 279 F N 0.858 120.321 119.950 -0.811 0.000 2.171 279 F HA -0.251 4.281 4.527 0.009 0.000 0.300 279 F C 1.908 177.113 175.800 -0.992 0.000 1.090 279 F CA 1.345 58.779 58.000 -0.943 0.000 1.293 279 F CB -0.235 38.071 39.000 -1.157 0.000 1.013 279 F HN 0.631 nan 8.300 nan 0.000 0.486 280 Y N -3.598 116.390 120.300 -0.521 0.000 2.639 280 Y HA -0.115 4.440 4.550 0.009 0.000 0.297 280 Y C 0.740 176.228 175.900 -0.686 0.000 1.151 280 Y CA 0.251 58.072 58.100 -0.465 0.000 1.335 280 Y CB -1.571 36.637 38.460 -0.421 0.000 0.994 280 Y HN 0.101 nan 8.280 nan 0.000 0.548 281 Y N 0.511 120.476 120.300 -0.559 0.000 2.557 281 Y HA 0.316 4.871 4.550 0.009 0.000 0.247 281 Y C 0.652 176.447 175.900 -0.175 0.000 1.164 281 Y CA -1.245 56.400 58.100 -0.759 0.000 1.218 281 Y CB -0.178 38.057 38.460 -0.376 0.000 1.210 281 Y HN 0.129 nan 8.280 nan 0.000 0.529 282 S N -0.814 114.937 115.700 0.084 0.000 2.617 282 S HA 0.528 5.004 4.470 0.009 0.000 0.283 282 S C -0.461 174.450 174.600 0.519 0.000 1.189 282 S CA -0.491 57.861 58.200 0.253 0.000 1.036 282 S CB 2.376 65.632 63.200 0.094 0.000 1.014 282 S HN 0.169 nan 8.310 nan 0.000 0.522 283 D N 0.777 121.472 120.400 0.491 0.000 3.118 283 D HA 0.306 4.951 4.640 0.009 0.000 0.286 283 D C -1.111 175.509 176.300 0.534 0.000 1.255 283 D CA -0.225 54.148 54.000 0.622 0.000 0.748 283 D CB -0.087 41.048 40.800 0.559 0.000 1.332 283 D HN 0.618 nan 8.370 nan 0.000 0.575 284 I N 1.153 121.932 120.570 0.349 0.000 2.342 284 I HA 0.740 4.915 4.170 0.009 0.000 0.291 284 I C 1.091 176.952 176.117 -0.426 0.000 1.010 284 I CA -0.067 61.200 61.300 -0.055 0.000 1.308 284 I CB 1.580 39.487 38.000 -0.155 0.000 1.400 284 I HN 0.296 nan 8.210 nan 0.000 0.488 285 G N 5.800 114.068 108.800 -0.886 0.000 2.342 285 G HA2 0.232 4.197 3.960 0.009 0.000 0.297 285 G HA3 0.232 4.197 3.960 0.009 0.000 0.297 285 G C -2.806 171.376 174.900 -1.196 0.000 1.313 285 G CA -0.535 43.713 45.100 -1.420 0.000 0.830 285 G HN 0.250 nan 8.290 nan 0.000 0.506 286 P HA -0.054 nan 4.420 nan 0.000 0.217 286 P C 1.382 178.595 177.300 -0.145 0.000 1.148 286 P CA 1.842 64.783 63.100 -0.266 0.000 0.828 286 P CB -0.056 31.547 31.700 -0.162 0.000 0.783 287 W N -1.301 120.026 121.300 0.045 0.000 2.848 287 W HA 0.072 4.738 4.660 0.009 0.000 0.241 287 W C 1.188 177.727 176.519 0.033 0.000 1.289 287 W CA 0.157 57.519 57.345 0.027 0.000 1.396 287 W CB -1.032 28.412 29.460 -0.027 0.000 1.138 287 W HN -0.189 nan 8.180 nan 0.000 0.677 288 R N 0.464 120.851 120.500 -0.188 0.000 2.437 288 R HA 0.073 4.418 4.340 0.009 0.000 0.257 288 R C -0.393 175.878 176.300 -0.050 0.000 0.927 288 R CA 0.157 56.213 56.100 -0.073 0.000 1.078 288 R CB -0.325 29.893 30.300 -0.135 0.000 1.161 288 R HN 0.144 nan 8.270 nan 0.000 0.529 289 D N 2.669 123.047 120.400 -0.036 0.000 2.347 289 D HA 0.109 4.755 4.640 0.009 0.000 0.235 289 D C -1.425 174.850 176.300 -0.042 0.000 1.149 289 D CA -2.137 51.847 54.000 -0.027 0.000 0.850 289 D CB 1.881 42.706 40.800 0.043 0.000 1.061 289 D HN -0.083 nan 8.370 nan 0.000 0.487 290 P HA -0.205 nan 4.420 nan 0.000 0.219 290 P C 1.297 178.528 177.300 -0.116 0.000 1.144 290 P CA 0.771 63.836 63.100 -0.058 0.000 0.806 290 P CB 0.338 32.006 31.700 -0.054 0.000 0.771 291 R N -0.930 119.416 120.500 -0.257 0.000 2.148 291 R HA -0.112 4.233 4.340 0.009 0.000 0.223 291 R C 1.350 177.378 176.300 -0.453 0.000 1.088 291 R CA 1.188 57.028 56.100 -0.434 0.000 0.985 291 R CB -0.255 29.617 30.300 -0.714 0.000 0.880 291 R HN 0.169 nan 8.270 nan 0.000 0.451 292 Y N -0.588 119.713 120.300 0.003 0.000 2.445 292 Y HA 0.334 4.888 4.550 0.008 0.000 0.247 292 Y C 0.235 176.150 175.900 0.025 0.000 1.129 292 Y CA -0.757 57.350 58.100 0.011 0.000 1.251 292 Y CB 0.501 38.962 38.460 0.001 0.000 1.176 292 Y HN -0.120 nan 8.280 nan 0.000 0.522 293 I N 0.674 121.325 120.570 0.135 0.000 2.416 293 I HA 0.354 4.529 4.170 0.009 0.000 0.288 293 I C 1.055 177.229 176.117 0.095 0.000 1.051 293 I CA 0.035 61.409 61.300 0.123 0.000 1.375 293 I CB 0.757 38.820 38.000 0.106 0.000 1.407 293 I HN 0.185 nan 8.210 nan 0.000 0.516 294 G N 6.186 115.043 108.800 0.096 0.000 3.008 294 G HA2 0.362 4.328 3.960 0.009 0.000 0.181 294 G HA3 0.362 4.328 3.960 0.009 0.000 0.181 294 G C -1.768 173.180 174.900 0.080 0.000 1.309 294 G CA -0.455 44.695 45.100 0.083 0.000 1.009 294 G HN 0.434 nan 8.290 nan 0.000 0.584 295 P HA -0.105 nan 4.420 nan 0.000 0.223 295 P C 1.312 178.652 177.300 0.067 0.000 1.144 295 P CA 1.295 64.435 63.100 0.066 0.000 0.783 295 P CB 0.086 31.823 31.700 0.061 0.000 0.771 296 E N 0.775 121.012 120.200 0.061 0.000 2.265 296 E HA -0.017 4.338 4.350 0.009 0.000 0.196 296 E C 1.138 177.835 176.600 0.161 0.000 0.996 296 E CA 1.163 57.583 56.400 0.032 0.000 0.832 296 E CB -1.007 28.641 29.700 -0.086 0.000 0.756 296 E HN 0.253 nan 8.360 nan 0.000 0.491 297 G N 1.032 109.944 108.800 0.187 0.000 2.712 297 G HA2 -0.250 3.715 3.960 0.009 0.000 0.683 297 G HA3 -0.250 3.715 3.960 0.009 0.000 0.683 297 G C -1.188 173.878 174.900 0.277 0.000 1.320 297 G CA -0.118 45.109 45.100 0.211 0.000 0.847 297 G HN 0.309 nan 8.290 nan 0.000 0.553 298 E N -0.923 119.356 120.200 0.131 0.000 2.313 298 E HA 0.500 4.855 4.350 0.009 0.000 0.272 298 E C 0.876 177.298 176.600 -0.296 0.000 1.038 298 E CA -0.759 55.656 56.400 0.025 0.000 0.863 298 E CB 1.135 30.847 29.700 0.021 0.000 1.060 298 E HN 0.631 nan 8.360 nan 0.000 0.402 299 I N 4.937 125.184 120.570 -0.538 0.000 2.752 299 I HA 0.066 4.242 4.170 0.009 0.000 0.287 299 I C -1.895 173.971 176.117 -0.419 0.000 1.188 299 I CA -1.491 59.212 61.300 -0.995 0.000 1.427 299 I CB 0.696 38.349 38.000 -0.578 0.000 1.365 299 I HN 0.483 nan 8.210 nan 0.000 0.585 300 P HA 0.053 nan 4.420 nan 0.000 0.272 300 P C -1.455 175.845 177.300 -0.001 0.000 1.230 300 P CA -0.292 62.776 63.100 -0.054 0.000 0.788 300 P CB 0.365 32.146 31.700 0.135 0.000 0.949 301 N N 2.476 121.206 118.700 0.050 0.000 2.439 301 N HA 0.074 4.820 4.740 0.009 0.000 0.243 301 N C 1.373 176.914 175.510 0.051 0.000 1.088 301 N CA -0.345 52.743 53.050 0.064 0.000 0.940 301 N CB 0.238 38.777 38.487 0.086 0.000 1.180 301 N HN 0.285 nan 8.380 nan 0.000 0.505 302 I N 0.592 121.098 120.570 -0.105 0.000 2.530 302 I HA -0.213 3.962 4.170 0.009 0.000 0.257 302 I C 0.880 176.744 176.117 -0.423 0.000 1.179 302 I CA 1.319 62.407 61.300 -0.353 0.000 1.440 302 I CB -0.545 37.049 38.000 -0.676 0.000 1.087 302 I HN 0.341 nan 8.210 nan 0.000 0.440 303 F N 0.141 120.166 119.950 0.125 0.000 2.708 303 F HA 0.452 4.984 4.527 0.009 0.000 0.300 303 F C 1.669 177.450 175.800 -0.032 0.000 1.118 303 F CA 0.131 58.175 58.000 0.073 0.000 1.307 303 F CB -0.179 38.917 39.000 0.160 0.000 0.986 303 F HN 0.149 nan 8.300 nan 0.000 0.522 304 G N 1.335 110.194 108.800 0.099 0.000 2.582 304 G HA2 -0.461 3.505 3.960 0.009 0.000 0.288 304 G HA3 -0.461 3.505 3.960 0.009 0.000 0.288 304 G C 1.289 176.232 174.900 0.072 0.000 1.247 304 G CA 0.721 45.838 45.100 0.028 0.000 0.972 304 G HN 0.432 nan 8.290 nan 0.000 0.557 305 K N -0.571 119.854 120.400 0.042 0.000 2.280 305 K HA 0.235 4.560 4.320 0.009 0.000 0.202 305 K C 2.352 179.120 176.600 0.280 0.000 1.047 305 K CA 2.313 58.682 56.287 0.136 0.000 0.942 305 K CB -0.587 31.993 32.500 0.133 0.000 0.739 305 K HN 0.646 nan 8.250 nan 0.000 0.457 306 F N 1.536 121.444 119.950 -0.071 0.000 2.748 306 F HA -0.023 4.510 4.527 0.009 0.000 0.299 306 F C 0.598 176.352 175.800 -0.077 0.000 1.154 306 F CA -0.323 57.557 58.000 -0.200 0.000 1.446 306 F CB 0.085 38.730 39.000 -0.592 0.000 1.112 306 F HN 0.009 nan 8.300 nan 0.000 0.584 307 T N 2.127 116.847 114.554 0.277 0.000 2.817 307 T HA 0.108 4.464 4.350 0.009 0.000 0.295 307 T C 0.156 174.981 174.700 0.208 0.000 0.958 307 T CA -0.125 62.172 62.100 0.327 0.000 1.157 307 T CB 1.323 70.386 68.868 0.325 0.000 0.898 307 T HN -0.244 nan 8.240 nan 0.000 0.536 308 V N 5.787 125.820 119.914 0.197 0.000 2.368 308 V HA 0.316 4.441 4.120 0.009 0.000 0.266 308 V C 1.056 177.234 176.094 0.141 0.000 1.045 308 V CA -0.623 61.743 62.300 0.110 0.000 0.899 308 V CB 0.278 32.119 31.823 0.029 0.000 1.006 308 V HN 1.122 nan 8.190 nan 0.000 0.470 309 T N 0.000 114.616 114.554 0.104 0.000 3.816 309 T HA 0.000 4.355 4.350 0.009 0.000 0.228 309 T CA 0.000 62.156 62.100 0.093 0.000 1.349 309 T CB 0.000 68.918 68.868 0.083 0.000 0.612 309 T HN 0.000 nan 8.240 nan 0.000 0.658