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 1g6q_1_6 DATA FIRST_RESID 29 DATA SEQUENCE HYGIHEEMLQ DTVRTLSYRN AIIQNKDLFK DKIVLDVGCG TGILSMFAAK DATA SEQUENCE HGAKHVIGVD MSSIIEMAKE LVELNGFSDK ITLLRGKLED VHLPFPKVDI DATA SEQUENCE IISEWMGYFL LYESMMDTVL YARDHYLVEG GLIFPDKCSI HLAGLEDSQY DATA SEQUENCE KDEKLNYWQD VYGFDYSPFV PLVLHEPIVD TVERNNVNTT SDKLIEFDLN DATA SEQUENCE TVKISDLAFK SNFKLTAKRQ DMINGIVTWF DIVFPAPKGK RPVEFSTGPH DATA SEQUENCE APYTHWKQTI FYFPDDLDAE TGDTIEGELV CSPNEKNNRD LNIKISYKFE DATA SEQUENCE SNGIDGNSRS RKNEGSYLMH 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 29 H HA 0.000 nan 4.556 nan 0.000 0.296 29 H C 0.000 175.462 175.328 0.224 0.000 0.993 29 H CA 0.000 56.129 56.048 0.136 0.000 1.023 29 H CB 0.000 29.789 29.762 0.045 0.000 1.292 30 Y N 0.484 120.916 120.300 0.219 0.000 2.314 30 Y HA 0.186 4.735 4.550 -0.001 0.000 0.294 30 Y C 2.010 178.019 175.900 0.182 0.000 1.119 30 Y CA 1.179 59.405 58.100 0.210 0.000 1.179 30 Y CB -0.699 37.818 38.460 0.095 0.000 1.025 30 Y HN 0.714 nan 8.280 nan 0.000 0.541 31 G N 2.322 110.659 108.800 -0.771 0.000 2.732 31 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.222 31 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.222 31 G C 1.753 176.413 174.900 -0.400 0.000 1.203 31 G CA 1.900 46.565 45.100 -0.726 0.000 0.780 31 G HN 0.601 nan 8.290 nan 0.000 0.621 32 I N 0.308 120.657 120.570 -0.367 0.000 2.567 32 I HA -0.149 4.021 4.170 -0.001 0.000 0.257 32 I C 2.504 178.336 176.117 -0.474 0.000 1.184 32 I CA 1.249 62.299 61.300 -0.417 0.000 1.451 32 I CB -0.062 37.685 38.000 -0.422 0.000 1.089 32 I HN 0.338 nan 8.210 nan 0.000 0.441 33 H N -0.166 118.810 119.070 -0.157 0.000 2.363 33 H HA -0.182 4.373 4.556 -0.001 0.000 0.301 33 H C 2.150 177.412 175.328 -0.110 0.000 1.074 33 H CA 1.585 57.566 56.048 -0.112 0.000 1.354 33 H CB -0.016 29.725 29.762 -0.036 0.000 1.397 33 H HN 0.378 nan 8.280 nan 0.000 0.516 34 E N 1.148 121.344 120.200 -0.007 0.000 2.077 34 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 34 E C 2.041 178.588 176.600 -0.090 0.000 0.989 34 E CA 1.277 57.667 56.400 -0.016 0.000 0.800 34 E CB 0.088 29.782 29.700 -0.009 0.000 0.746 34 E HN 0.553 nan 8.360 nan 0.000 0.452 35 E N -0.375 119.716 120.200 -0.181 0.000 2.106 35 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 35 E C 2.109 178.506 176.600 -0.339 0.000 0.984 35 E CA 1.158 57.427 56.400 -0.219 0.000 0.806 35 E CB 0.051 29.594 29.700 -0.261 0.000 0.750 35 E HN 0.360 nan 8.360 nan 0.000 0.458 36 M N -0.108 119.237 119.600 -0.425 0.000 2.193 36 M HA -0.090 4.390 4.480 -0.001 0.000 0.265 36 M C 2.198 178.393 176.300 -0.175 0.000 1.071 36 M CA 0.992 56.031 55.300 -0.436 0.000 1.140 36 M CB -0.040 32.336 32.600 -0.373 0.000 1.369 36 M HN 0.172 nan 8.290 nan 0.000 0.423 37 L N -0.260 120.905 121.223 -0.096 0.000 2.072 37 L HA -0.181 4.159 4.340 -0.001 0.000 0.205 37 L C 2.373 179.236 176.870 -0.011 0.000 1.079 37 L CA 1.218 56.040 54.840 -0.030 0.000 0.752 37 L CB -0.579 41.476 42.059 -0.008 0.000 0.906 37 L HN 0.344 nan 8.230 nan 0.000 0.436 38 Q N -0.592 119.197 119.800 -0.018 0.000 2.437 38 Q HA -0.137 4.203 4.340 -0.001 0.000 0.210 38 Q C 0.285 176.305 176.000 0.034 0.000 0.972 38 Q CA 0.321 56.129 55.803 0.009 0.000 0.903 38 Q CB -0.077 28.666 28.738 0.009 0.000 0.967 38 Q HN 0.276 nan 8.270 nan 0.000 0.486 39 D N 0.591 121.001 120.400 0.018 0.000 2.383 39 D HA -0.035 4.605 4.640 -0.001 0.000 0.245 39 D C 0.987 177.303 176.300 0.027 0.000 1.263 39 D CA 0.179 54.206 54.000 0.046 0.000 0.936 39 D CB 0.915 41.724 40.800 0.016 0.000 1.053 39 D HN 0.174 nan 8.370 nan 0.000 0.507 40 T N 0.010 114.587 114.554 0.038 0.000 2.867 40 T HA -0.125 4.224 4.350 -0.001 0.000 0.268 40 T C 2.051 176.737 174.700 -0.023 0.000 1.057 40 T CA 0.826 62.938 62.100 0.020 0.000 1.136 40 T CB -0.338 68.545 68.868 0.025 0.000 0.874 40 T HN 0.168 nan 8.240 nan 0.000 0.466 41 V N 2.135 122.019 119.914 -0.050 0.000 2.282 41 V HA -0.218 3.902 4.120 -0.001 0.000 0.249 41 V C 3.001 178.893 176.094 -0.338 0.000 1.057 41 V CA 2.301 64.505 62.300 -0.160 0.000 1.032 41 V CB -0.840 30.897 31.823 -0.142 0.000 0.645 41 V HN 0.545 nan 8.190 nan 0.000 0.447 42 R N 0.169 120.521 120.500 -0.246 0.000 2.082 42 R HA -0.175 4.165 4.340 -0.001 0.000 0.228 42 R C 2.382 178.735 176.300 0.088 0.000 1.140 42 R CA 2.466 58.482 56.100 -0.141 0.000 0.920 42 R CB -0.933 29.437 30.300 0.118 0.000 0.828 42 R HN 0.550 nan 8.270 nan 0.000 0.430 43 T N 2.304 116.926 114.554 0.113 0.000 2.684 43 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 43 T C 1.991 176.773 174.700 0.136 0.000 1.036 43 T CA 1.686 63.907 62.100 0.202 0.000 1.148 43 T CB -0.299 68.681 68.868 0.187 0.000 0.863 43 T HN 0.214 nan 8.240 nan 0.000 0.436 44 L N 0.829 122.061 121.223 0.015 0.000 2.131 44 L HA -0.092 4.248 4.340 -0.001 0.000 0.210 44 L C 2.921 179.686 176.870 -0.175 0.000 1.092 44 L CA 0.868 55.653 54.840 -0.092 0.000 0.759 44 L CB -0.649 41.369 42.059 -0.068 0.000 0.903 44 L HN 0.253 nan 8.230 nan 0.000 0.435 45 S N -1.002 114.600 115.700 -0.164 0.000 2.356 45 S HA -0.199 4.270 4.470 -0.001 0.000 0.223 45 S C 1.884 176.149 174.600 -0.558 0.000 1.032 45 S CA 1.354 59.374 58.200 -0.299 0.000 1.005 45 S CB -0.358 62.753 63.200 -0.148 0.000 0.867 45 S HN 0.332 nan 8.310 nan 0.000 0.449 46 Y N 1.508 121.608 120.300 -0.334 0.000 2.242 46 Y HA -0.040 4.510 4.550 -0.001 0.000 0.291 46 Y C 2.596 178.202 175.900 -0.490 0.000 1.137 46 Y CA 1.207 59.132 58.100 -0.293 0.000 1.181 46 Y CB -0.243 38.267 38.460 0.084 0.000 0.989 46 Y HN 0.120 nan 8.280 nan 0.000 0.527 47 R N 0.473 120.667 120.500 -0.511 0.000 2.070 47 R HA -0.186 4.154 4.340 -0.001 0.000 0.233 47 R C 1.809 177.712 176.300 -0.662 0.000 1.137 47 R CA 1.877 57.382 56.100 -0.991 0.000 0.945 47 R CB -0.245 29.443 30.300 -1.019 0.000 0.845 47 R HN 0.284 nan 8.270 nan 0.000 0.430 48 N N 0.678 119.096 118.700 -0.470 0.000 2.120 48 N HA -0.145 4.595 4.740 -0.001 0.000 0.188 48 N C 1.642 176.948 175.510 -0.339 0.000 1.024 48 N CA 1.601 54.437 53.050 -0.356 0.000 0.852 48 N CB -0.511 37.818 38.487 -0.263 0.000 1.003 48 N HN 0.345 nan 8.380 nan 0.000 0.424 49 A N 1.167 123.743 122.820 -0.407 0.000 1.883 49 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 49 A C 2.346 179.842 177.584 -0.147 0.000 1.186 49 A CA 1.096 52.980 52.037 -0.254 0.000 0.624 49 A CB -0.744 17.997 19.000 -0.432 0.000 0.822 49 A HN 0.240 nan 8.150 nan 0.000 0.444 50 I N -0.368 119.973 120.570 -0.382 0.000 2.179 50 I HA -0.252 3.918 4.170 -0.001 0.000 0.242 50 I C 2.309 178.029 176.117 -0.662 0.000 1.088 50 I CA 1.271 62.149 61.300 -0.704 0.000 1.357 50 I CB -0.345 37.160 38.000 -0.825 0.000 1.051 50 I HN 0.315 nan 8.210 nan 0.000 0.409 51 I N 0.445 120.643 120.570 -0.620 0.000 2.163 51 I HA -0.374 3.795 4.170 -0.001 0.000 0.243 51 I C 2.739 178.713 176.117 -0.240 0.000 1.085 51 I CA 1.665 62.675 61.300 -0.483 0.000 1.347 51 I CB -0.522 37.218 38.000 -0.434 0.000 1.044 51 I HN 0.371 nan 8.210 nan 0.000 0.408 52 Q N 1.270 120.969 119.800 -0.168 0.000 2.077 52 Q HA -0.237 4.102 4.340 -0.001 0.000 0.206 52 Q C 1.535 177.539 176.000 0.006 0.000 0.989 52 Q CA 1.848 57.615 55.803 -0.059 0.000 0.853 52 Q CB -0.060 28.660 28.738 -0.030 0.000 0.907 52 Q HN 0.513 nan 8.270 nan 0.000 0.418 53 N N 0.661 119.387 118.700 0.044 0.000 2.383 53 N HA -0.040 4.699 4.740 -0.001 0.000 0.192 53 N C 1.031 176.633 175.510 0.154 0.000 1.141 53 N CA 0.688 53.855 53.050 0.195 0.000 0.851 53 N CB 0.131 38.921 38.487 0.504 0.000 0.976 53 N HN 0.444 nan 8.380 nan 0.000 0.465 54 K N 0.684 121.062 120.400 -0.036 0.000 2.228 54 K HA -0.160 4.160 4.320 -0.001 0.000 0.205 54 K C 0.631 177.314 176.600 0.139 0.000 1.045 54 K CA 1.333 57.610 56.287 -0.016 0.000 0.931 54 K CB 0.010 32.480 32.500 -0.050 0.000 0.727 54 K HN 0.004 nan 8.250 nan 0.000 0.458 55 D N 1.012 121.488 120.400 0.126 0.000 2.149 55 D HA -0.098 4.542 4.640 -0.001 0.000 0.201 55 D C 1.786 178.177 176.300 0.153 0.000 0.972 55 D CA 0.766 54.839 54.000 0.121 0.000 0.835 55 D CB -0.045 40.807 40.800 0.086 0.000 0.966 55 D HN 0.164 nan 8.370 nan 0.000 0.476 56 L N 0.038 121.383 121.223 0.204 0.000 2.552 56 L HA 0.034 4.374 4.340 -0.001 0.000 0.227 56 L C 1.408 178.398 176.870 0.200 0.000 1.146 56 L CA 0.771 55.724 54.840 0.188 0.000 0.858 56 L CB -0.372 41.813 42.059 0.209 0.000 0.969 56 L HN -0.176 nan 8.230 nan 0.000 0.451 57 F N -0.510 119.464 119.950 0.040 0.000 2.138 57 F HA 0.012 4.539 4.527 -0.001 0.000 0.283 57 F C 2.237 178.043 175.800 0.011 0.000 1.100 57 F CA 0.967 58.973 58.000 0.010 0.000 1.189 57 F CB -0.752 38.238 39.000 -0.017 0.000 1.060 57 F HN -0.063 nan 8.300 nan 0.000 0.492 58 K N 0.236 120.774 120.400 0.230 0.000 4.168 58 K HA -0.332 3.987 4.320 -0.001 0.000 0.344 58 K C 0.581 177.230 176.600 0.080 0.000 0.700 58 K CA 2.650 59.012 56.287 0.126 0.000 1.228 58 K CB -1.389 31.170 32.500 0.098 0.000 1.018 58 K HN 0.353 nan 8.250 nan 0.000 0.714 59 D N -0.150 120.281 120.400 0.051 0.000 2.501 59 D HA 0.058 4.698 4.640 -0.001 0.000 0.224 59 D C -0.209 176.091 176.300 -0.001 0.000 1.202 59 D CA -0.135 53.882 54.000 0.029 0.000 0.829 59 D CB 0.446 41.265 40.800 0.032 0.000 1.023 59 D HN 0.125 nan 8.370 nan 0.000 0.499 60 K N 0.513 120.898 120.400 -0.025 0.000 2.209 60 K HA 0.416 4.736 4.320 -0.001 0.000 0.238 60 K C 0.447 176.967 176.600 -0.134 0.000 1.028 60 K CA -0.737 55.499 56.287 -0.084 0.000 0.935 60 K CB 1.424 33.852 32.500 -0.120 0.000 1.162 60 K HN -0.125 nan 8.250 nan 0.000 0.485 61 I N 1.153 121.607 120.570 -0.193 0.000 2.377 61 I HA 0.315 4.485 4.170 -0.001 0.000 0.293 61 I C -0.185 175.809 176.117 -0.205 0.000 0.987 61 I CA -0.888 60.248 61.300 -0.274 0.000 1.185 61 I CB 1.216 38.959 38.000 -0.429 0.000 1.341 61 I HN 0.150 nan 8.210 nan 0.000 0.455 62 V N 7.913 127.730 119.914 -0.161 0.000 2.789 62 V HA 0.598 4.717 4.120 -0.001 0.000 0.311 62 V C -1.512 174.559 176.094 -0.038 0.000 1.073 62 V CA -0.747 61.489 62.300 -0.108 0.000 0.921 62 V CB 2.682 34.426 31.823 -0.131 0.000 1.009 62 V HN 0.582 nan 8.190 nan 0.000 0.426 63 L N 4.839 126.064 121.223 0.003 0.000 2.322 63 L HA 0.720 5.060 4.340 -0.001 0.000 0.281 63 L C -0.781 176.137 176.870 0.081 0.000 1.014 63 L CA 0.215 55.076 54.840 0.035 0.000 0.815 63 L CB 1.670 43.749 42.059 0.034 0.000 1.247 63 L HN 0.778 nan 8.230 nan 0.000 0.421 64 D N 4.311 124.760 120.400 0.082 0.000 2.473 64 D HA 0.232 4.872 4.640 -0.001 0.000 0.226 64 D C -0.920 175.446 176.300 0.109 0.000 1.089 64 D CA -0.198 53.867 54.000 0.107 0.000 0.883 64 D CB 1.102 41.951 40.800 0.082 0.000 1.029 64 D HN 0.332 nan 8.370 nan 0.000 0.517 65 V N 3.280 123.280 119.914 0.144 0.000 2.508 65 V HA 0.439 4.559 4.120 -0.001 0.000 0.281 65 V C 1.514 177.694 176.094 0.144 0.000 1.041 65 V CA 0.362 62.745 62.300 0.140 0.000 1.016 65 V CB 0.899 32.820 31.823 0.164 0.000 0.984 65 V HN 0.861 nan 8.190 nan 0.000 0.478 66 G N 3.679 112.547 108.800 0.113 0.000 2.225 66 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.264 66 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.264 66 G C 0.807 175.761 174.900 0.090 0.000 1.060 66 G CA 0.308 45.473 45.100 0.108 0.000 0.833 66 G HN 1.353 nan 8.290 nan 0.000 0.498 67 C N -1.283 118.060 119.300 0.072 0.000 2.422 67 C HA 0.431 4.891 4.460 -0.001 0.000 0.286 67 C C 2.813 177.825 174.990 0.037 0.000 1.412 67 C CA 0.749 59.795 59.018 0.047 0.000 1.786 67 C CB -1.321 26.440 27.740 0.036 0.000 1.835 67 C HN 2.438 nan 8.230 nan 0.000 0.533 68 G N 1.689 110.525 108.800 0.060 0.000 2.629 68 G HA2 -0.439 3.520 3.960 -0.001 0.000 0.313 68 G HA3 -0.439 3.520 3.960 -0.001 0.000 0.313 68 G C 1.090 175.979 174.900 -0.018 0.000 1.217 68 G CA 2.494 47.644 45.100 0.083 0.000 0.994 68 G HN 1.285 nan 8.290 nan 0.000 0.549 69 T N -0.420 114.098 114.554 -0.061 0.000 3.098 69 T HA 0.350 4.699 4.350 -0.001 0.000 0.266 69 T C 2.574 177.230 174.700 -0.073 0.000 1.145 69 T CA 1.746 63.776 62.100 -0.117 0.000 1.092 69 T CB -0.230 68.566 68.868 -0.119 0.000 0.908 69 T HN 2.754 nan 8.240 nan 0.000 0.526 70 G N 0.884 109.653 108.800 -0.052 0.000 2.176 70 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.253 70 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.253 70 G C 0.631 175.465 174.900 -0.110 0.000 0.979 70 G CA 0.268 45.335 45.100 -0.055 0.000 0.641 70 G HN 0.585 nan 8.290 nan 0.000 0.530 71 I N 0.946 121.424 120.570 -0.153 0.000 2.143 71 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 71 I C 2.584 178.471 176.117 -0.383 0.000 1.068 71 I CA 2.629 63.746 61.300 -0.304 0.000 1.326 71 I CB -0.225 37.622 38.000 -0.255 0.000 1.028 71 I HN 0.400 nan 8.210 nan 0.000 0.412 72 L N -0.527 120.604 121.223 -0.154 0.000 2.056 72 L HA -0.162 4.177 4.340 -0.001 0.000 0.207 72 L C 2.522 179.405 176.870 0.021 0.000 1.078 72 L CA 1.455 56.310 54.840 0.025 0.000 0.749 72 L CB -0.970 41.115 42.059 0.043 0.000 0.901 72 L HN 0.222 nan 8.230 nan 0.000 0.433 73 S N 0.021 115.701 115.700 -0.033 0.000 2.370 73 S HA -0.198 4.271 4.470 -0.001 0.000 0.226 73 S C 2.021 176.530 174.600 -0.150 0.000 1.033 73 S CA 1.551 59.726 58.200 -0.042 0.000 1.011 73 S CB -0.255 62.925 63.200 -0.033 0.000 0.852 73 S HN 0.328 nan 8.310 nan 0.000 0.457 74 M N 0.020 119.481 119.600 -0.232 0.000 2.117 74 M HA -0.069 4.411 4.480 -0.001 0.000 0.262 74 M C 1.803 177.870 176.300 -0.388 0.000 1.065 74 M CA 1.432 56.476 55.300 -0.426 0.000 1.114 74 M CB -0.596 31.831 32.600 -0.289 0.000 1.361 74 M HN 0.233 nan 8.290 nan 0.000 0.408 75 F N 0.745 120.603 119.950 -0.153 0.000 2.120 75 F HA -0.214 4.312 4.527 -0.001 0.000 0.300 75 F C 2.719 178.482 175.800 -0.062 0.000 1.095 75 F CA 1.438 59.401 58.000 -0.062 0.000 1.249 75 F CB -1.437 37.536 39.000 -0.045 0.000 0.995 75 F HN 0.134 nan 8.300 nan 0.000 0.480 76 A N -0.067 122.812 122.820 0.098 0.000 1.858 76 A HA -0.034 4.286 4.320 -0.001 0.000 0.216 76 A C 2.464 180.048 177.584 0.001 0.000 1.190 76 A CA 1.946 54.032 52.037 0.083 0.000 0.617 76 A CB -1.382 17.740 19.000 0.204 0.000 0.827 76 A HN 0.297 nan 8.150 nan 0.000 0.443 77 A N -0.359 122.351 122.820 -0.183 0.000 1.978 77 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 77 A C 2.129 179.478 177.584 -0.391 0.000 1.170 77 A CA 2.031 53.877 52.037 -0.317 0.000 0.636 77 A CB -0.449 18.224 19.000 -0.545 0.000 0.810 77 A HN 0.569 nan 8.150 nan 0.000 0.448 78 K N -1.169 118.906 120.400 -0.541 0.000 2.211 78 K HA -0.151 4.169 4.320 -0.001 0.000 0.203 78 K C 0.800 177.162 176.600 -0.397 0.000 1.050 78 K CA 1.411 57.479 56.287 -0.365 0.000 0.945 78 K CB -0.158 32.156 32.500 -0.311 0.000 0.732 78 K HN 0.684 nan 8.250 nan 0.000 0.451 79 H N -1.088 117.929 119.070 -0.089 0.000 2.505 79 H HA 0.271 4.826 4.556 -0.001 0.000 0.289 79 H C -0.421 174.888 175.328 -0.032 0.000 1.052 79 H CA 0.367 56.364 56.048 -0.085 0.000 1.156 79 H CB 1.198 30.838 29.762 -0.205 0.000 1.507 79 H HN 0.365 nan 8.280 nan 0.000 0.548 80 G N 0.450 109.286 108.800 0.059 0.000 3.238 80 G HA2 0.277 4.237 3.960 -0.001 0.000 0.684 80 G HA3 0.277 4.237 3.960 -0.001 0.000 0.684 80 G C -0.790 174.186 174.900 0.127 0.000 1.156 80 G CA -0.459 44.691 45.100 0.084 0.000 1.048 80 G HN 0.586 nan 8.290 nan 0.000 0.462 81 A N 2.914 125.774 122.820 0.068 0.000 2.532 81 A HA 0.790 5.110 4.320 -0.001 0.000 0.296 81 A C 0.771 178.346 177.584 -0.014 0.000 1.058 81 A CA 0.092 52.157 52.037 0.047 0.000 0.729 81 A CB 1.113 20.152 19.000 0.065 0.000 1.285 81 A HN 0.636 nan 8.150 nan 0.000 0.396 82 K N 0.363 120.751 120.400 -0.021 0.000 2.209 82 K HA -0.065 4.254 4.320 -0.001 0.000 0.204 82 K C -0.132 176.434 176.600 -0.057 0.000 1.048 82 K CA 1.195 57.474 56.287 -0.013 0.000 0.940 82 K CB -0.068 32.446 32.500 0.022 0.000 0.729 82 K HN 0.696 nan 8.250 nan 0.000 0.451 83 H N -1.223 117.775 119.070 -0.119 0.000 3.151 83 H HA 0.144 4.700 4.556 -0.001 0.000 0.333 83 H C -1.646 173.603 175.328 -0.132 0.000 1.093 83 H CA -0.552 55.421 56.048 -0.124 0.000 1.342 83 H CB 1.477 31.109 29.762 -0.217 0.000 1.983 83 H HN -0.285 nan 8.280 nan 0.000 0.503 84 V N 5.523 125.487 119.914 0.084 0.000 2.435 84 V HA 0.325 4.445 4.120 -0.001 0.000 0.290 84 V C 0.234 176.418 176.094 0.151 0.000 1.030 84 V CA -0.761 61.581 62.300 0.071 0.000 0.881 84 V CB 1.685 33.520 31.823 0.020 0.000 0.983 84 V HN 0.414 nan 8.190 nan 0.000 0.445 85 I N 4.225 124.851 120.570 0.092 0.000 2.328 85 I HA 0.519 4.689 4.170 -0.001 0.000 0.287 85 I C 0.735 176.890 176.117 0.062 0.000 1.012 85 I CA -0.175 61.181 61.300 0.094 0.000 1.195 85 I CB 1.123 39.164 38.000 0.069 0.000 1.350 85 I HN 0.718 nan 8.210 nan 0.000 0.464 86 G N 5.898 114.736 108.800 0.063 0.000 2.368 86 G HA2 0.578 4.537 3.960 -0.001 0.000 0.320 86 G HA3 0.578 4.537 3.960 -0.001 0.000 0.320 86 G C -0.792 174.136 174.900 0.046 0.000 1.158 86 G CA -0.284 44.847 45.100 0.051 0.000 0.912 86 G HN 0.325 nan 8.290 nan 0.000 0.456 87 V N 2.739 122.682 119.914 0.048 0.000 2.680 87 V HA 0.677 4.797 4.120 -0.001 0.000 0.309 87 V C -0.920 175.204 176.094 0.050 0.000 1.052 87 V CA -0.649 61.677 62.300 0.043 0.000 0.908 87 V CB 2.161 34.006 31.823 0.038 0.000 1.001 87 V HN 0.792 nan 8.190 nan 0.000 0.431 88 D N 3.196 123.622 120.400 0.044 0.000 2.769 88 D HA 0.271 4.911 4.640 -0.001 0.000 0.219 88 D C 0.027 176.351 176.300 0.040 0.000 1.245 88 D CA -0.465 53.564 54.000 0.049 0.000 0.801 88 D CB 2.020 42.853 40.800 0.055 0.000 1.598 88 D HN 0.571 nan 8.370 nan 0.000 0.485 89 M N 0.907 120.530 119.600 0.038 0.000 2.608 89 M HA 0.269 4.748 4.480 -0.001 0.000 0.224 89 M C -0.030 176.292 176.300 0.037 0.000 1.204 89 M CA -0.136 55.183 55.300 0.031 0.000 0.984 89 M CB 0.180 32.793 32.600 0.021 0.000 1.691 89 M HN 0.066 nan 8.290 nan 0.000 0.469 90 S N 0.329 116.057 115.700 0.047 0.000 2.503 90 S HA 0.400 4.870 4.470 -0.001 0.000 0.301 90 S C 1.060 175.689 174.600 0.047 0.000 1.087 90 S CA -0.203 58.032 58.200 0.057 0.000 1.042 90 S CB 1.637 64.889 63.200 0.087 0.000 1.043 90 S HN 0.560 nan 8.310 nan 0.000 0.489 91 S N 4.535 120.262 115.700 0.045 0.000 2.434 91 S HA -0.229 4.241 4.470 -0.001 0.000 0.243 91 S C 1.920 176.530 174.600 0.017 0.000 1.045 91 S CA 1.770 59.987 58.200 0.030 0.000 1.019 91 S CB -1.275 61.944 63.200 0.030 0.000 0.811 91 S HN 0.937 nan 8.310 nan 0.000 0.485 92 I N -1.037 119.544 120.570 0.018 0.000 2.657 92 I HA -0.121 4.048 4.170 -0.001 0.000 0.261 92 I C 1.877 177.973 176.117 -0.035 0.000 1.212 92 I CA 1.116 62.396 61.300 -0.033 0.000 1.453 92 I CB -0.794 37.156 38.000 -0.083 0.000 1.092 92 I HN 0.165 nan 8.210 nan 0.000 0.452 93 I N 1.927 122.493 120.570 -0.006 0.000 2.361 93 I HA -0.216 3.954 4.170 -0.001 0.000 0.251 93 I C 2.415 178.529 176.117 -0.005 0.000 1.133 93 I CA 1.510 62.809 61.300 -0.002 0.000 1.413 93 I CB -1.129 36.879 38.000 0.013 0.000 1.073 93 I HN 0.298 nan 8.210 nan 0.000 0.424 94 E N 0.040 120.237 120.200 -0.005 0.000 2.204 94 E HA -0.231 4.119 4.350 -0.001 0.000 0.195 94 E C 1.955 178.546 176.600 -0.015 0.000 0.990 94 E CA 1.027 57.423 56.400 -0.006 0.000 0.821 94 E CB -0.330 29.367 29.700 -0.005 0.000 0.750 94 E HN 0.378 nan 8.360 nan 0.000 0.477 95 M N 0.129 119.713 119.600 -0.027 0.000 2.134 95 M HA 0.106 4.586 4.480 -0.001 0.000 0.262 95 M C 2.006 178.282 176.300 -0.039 0.000 1.076 95 M CA 1.907 57.184 55.300 -0.039 0.000 1.143 95 M CB -0.645 31.919 32.600 -0.061 0.000 1.346 95 M HN 0.007 nan 8.290 nan 0.000 0.421 96 A N 0.305 123.099 122.820 -0.044 0.000 1.978 96 A HA -0.209 4.110 4.320 -0.001 0.000 0.220 96 A C 2.162 179.741 177.584 -0.008 0.000 1.170 96 A CA 2.070 54.088 52.037 -0.033 0.000 0.636 96 A CB -0.834 18.146 19.000 -0.032 0.000 0.810 96 A HN 0.671 nan 8.150 nan 0.000 0.448 97 K N -0.655 119.745 120.400 -0.000 0.000 2.063 97 K HA -0.200 4.120 4.320 -0.001 0.000 0.208 97 K C 2.112 178.717 176.600 0.008 0.000 1.048 97 K CA 1.618 57.912 56.287 0.012 0.000 0.928 97 K CB -0.133 32.374 32.500 0.012 0.000 0.713 97 K HN 0.738 nan 8.250 nan 0.000 0.442 98 E N 1.113 121.310 120.200 -0.005 0.000 2.106 98 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 98 E C 1.953 178.546 176.600 -0.011 0.000 0.984 98 E CA 0.675 57.069 56.400 -0.010 0.000 0.806 98 E CB 0.048 29.738 29.700 -0.017 0.000 0.750 98 E HN 0.211 nan 8.360 nan 0.000 0.458 99 L N 0.182 121.398 121.223 -0.011 0.000 2.056 99 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 99 L C 2.497 179.378 176.870 0.019 0.000 1.078 99 L CA 0.709 55.544 54.840 -0.008 0.000 0.749 99 L CB -0.246 41.801 42.059 -0.020 0.000 0.901 99 L HN 0.120 nan 8.230 nan 0.000 0.433 100 V N -0.279 119.660 119.914 0.040 0.000 2.427 100 V HA -0.263 3.857 4.120 -0.001 0.000 0.248 100 V C 2.453 178.572 176.094 0.043 0.000 1.051 100 V CA 1.783 64.138 62.300 0.093 0.000 1.048 100 V CB -0.302 31.579 31.823 0.097 0.000 0.666 100 V HN 0.422 nan 8.190 nan 0.000 0.456 101 E N 0.366 120.572 120.200 0.010 0.000 2.028 101 E HA -0.197 4.152 4.350 -0.001 0.000 0.191 101 E C 2.133 178.702 176.600 -0.052 0.000 0.988 101 E CA 1.388 57.777 56.400 -0.018 0.000 0.799 101 E CB -0.432 29.260 29.700 -0.013 0.000 0.755 101 E HN 0.474 nan 8.360 nan 0.000 0.447 102 L N 0.638 121.835 121.223 -0.044 0.000 2.079 102 L HA -0.148 4.191 4.340 -0.001 0.000 0.210 102 L C 1.076 177.889 176.870 -0.094 0.000 1.081 102 L CA 1.361 56.166 54.840 -0.058 0.000 0.752 102 L CB -0.192 41.842 42.059 -0.041 0.000 0.896 102 L HN 0.242 nan 8.230 nan 0.000 0.433 103 N N -0.035 118.603 118.700 -0.102 0.000 2.313 103 N HA 0.041 4.781 4.740 -0.001 0.000 0.207 103 N C 0.941 176.139 175.510 -0.520 0.000 1.141 103 N CA 0.779 53.712 53.050 -0.195 0.000 0.830 103 N CB 0.538 39.009 38.487 -0.027 0.000 1.008 103 N HN 0.445 nan 8.380 nan 0.000 0.481 104 G N 1.064 109.632 108.800 -0.387 0.000 2.225 104 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.267 104 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.267 104 G C 0.164 174.724 174.900 -0.567 0.000 1.024 104 G CA 0.071 44.901 45.100 -0.449 0.000 0.784 104 G HN 0.371 nan 8.290 nan 0.000 0.507 105 F N 0.702 120.631 119.950 -0.035 0.000 2.661 105 F HA 0.197 4.724 4.527 -0.001 0.000 0.306 105 F C 2.220 178.001 175.800 -0.032 0.000 1.094 105 F CA 0.352 58.328 58.000 -0.039 0.000 1.254 105 F CB 0.142 39.116 39.000 -0.043 0.000 1.040 105 F HN 0.224 nan 8.300 nan 0.000 0.562 106 S N 0.007 115.764 115.700 0.094 0.000 2.402 106 S HA -0.280 4.190 4.470 -0.001 0.000 0.233 106 S C 1.795 176.441 174.600 0.076 0.000 1.030 106 S CA 1.736 59.980 58.200 0.074 0.000 1.003 106 S CB -0.620 62.600 63.200 0.034 0.000 0.813 106 S HN 0.619 nan 8.310 nan 0.000 0.477 107 D N 1.540 121.974 120.400 0.057 0.000 2.224 107 D HA -0.100 4.539 4.640 -0.001 0.000 0.205 107 D C 1.492 177.781 176.300 -0.018 0.000 0.965 107 D CA 0.823 54.857 54.000 0.055 0.000 0.852 107 D CB -0.205 40.619 40.800 0.041 0.000 0.947 107 D HN 0.436 nan 8.370 nan 0.000 0.494 108 K N -0.276 120.076 120.400 -0.080 0.000 2.352 108 K HA 0.290 4.610 4.320 -0.001 0.000 0.194 108 K C 0.529 176.956 176.600 -0.290 0.000 1.038 108 K CA 0.132 56.209 56.287 -0.350 0.000 1.023 108 K CB 1.195 33.602 32.500 -0.154 0.000 0.840 108 K HN 0.169 nan 8.250 nan 0.000 0.519 109 I N 1.477 122.050 120.570 0.005 0.000 2.406 109 I HA 0.169 4.339 4.170 -0.001 0.000 0.290 109 I C -0.726 175.497 176.117 0.177 0.000 0.999 109 I CA -0.602 60.756 61.300 0.096 0.000 1.124 109 I CB 2.146 40.181 38.000 0.059 0.000 1.289 109 I HN -0.159 nan 8.210 nan 0.000 0.441 110 T N 7.162 121.854 114.554 0.230 0.000 2.791 110 T HA 0.561 4.910 4.350 -0.001 0.000 0.288 110 T C -0.212 174.553 174.700 0.109 0.000 0.999 110 T CA -0.467 61.737 62.100 0.174 0.000 0.952 110 T CB 0.948 69.926 68.868 0.185 0.000 0.938 110 T HN 0.272 nan 8.240 nan 0.000 0.444 111 L N 4.024 125.294 121.223 0.078 0.000 2.309 111 L HA 0.639 4.979 4.340 -0.001 0.000 0.282 111 L C -0.516 176.380 176.870 0.045 0.000 1.036 111 L CA -0.866 54.007 54.840 0.055 0.000 0.806 111 L CB 1.134 43.218 42.059 0.042 0.000 1.220 111 L HN 0.397 nan 8.230 nan 0.000 0.429 112 L N 3.139 124.385 121.223 0.039 0.000 2.409 112 L HA 0.493 4.833 4.340 -0.001 0.000 0.272 112 L C -0.427 176.460 176.870 0.029 0.000 0.980 112 L CA -0.741 54.119 54.840 0.033 0.000 0.826 112 L CB 2.197 44.276 42.059 0.035 0.000 1.268 112 L HN 0.475 nan 8.230 nan 0.000 0.407 113 R N 2.485 123.001 120.500 0.026 0.000 2.210 113 R HA 0.709 5.048 4.340 -0.001 0.000 0.338 113 R C -0.205 176.109 176.300 0.022 0.000 1.062 113 R CA 0.321 56.435 56.100 0.024 0.000 0.902 113 R CB 0.579 30.890 30.300 0.020 0.000 1.050 113 R HN 0.816 nan 8.270 nan 0.000 0.461 114 G N 2.476 111.290 108.800 0.022 0.000 2.361 114 G HA2 0.007 3.966 3.960 -0.001 0.000 0.305 114 G HA3 0.007 3.966 3.960 -0.001 0.000 0.305 114 G C -1.621 173.286 174.900 0.011 0.000 1.367 114 G CA -1.105 44.005 45.100 0.016 0.000 0.951 114 G HN 0.499 nan 8.290 nan 0.000 0.615 115 K N 0.960 121.358 120.400 -0.003 0.000 2.278 115 K HA 0.270 4.589 4.320 -0.001 0.000 0.289 115 K C 1.852 178.430 176.600 -0.037 0.000 1.080 115 K CA -0.389 55.885 56.287 -0.022 0.000 0.934 115 K CB 0.328 32.804 32.500 -0.039 0.000 1.093 115 K HN 0.683 nan 8.250 nan 0.000 0.459 116 L N 4.227 125.442 121.223 -0.013 0.000 2.255 116 L HA -0.410 3.930 4.340 -0.001 0.000 0.236 116 L C 1.313 178.186 176.870 0.005 0.000 1.129 116 L CA 2.284 57.135 54.840 0.018 0.000 0.853 116 L CB -0.531 41.572 42.059 0.073 0.000 0.942 116 L HN 0.751 nan 8.230 nan 0.000 0.451 117 E N -0.235 119.829 120.200 -0.226 0.000 2.197 117 E HA -0.271 4.079 4.350 -0.001 0.000 0.205 117 E C 1.631 178.180 176.600 -0.085 0.000 1.029 117 E CA 1.932 58.058 56.400 -0.458 0.000 0.828 117 E CB -0.495 28.856 29.700 -0.581 0.000 0.737 117 E HN 0.986 nan 8.360 nan 0.000 0.464 118 D N -2.068 118.316 120.400 -0.026 0.000 2.474 118 D HA 0.076 4.715 4.640 -0.001 0.000 0.213 118 D C -0.122 176.218 176.300 0.067 0.000 1.120 118 D CA -0.232 53.788 54.000 0.034 0.000 0.836 118 D CB 0.201 41.004 40.800 0.005 0.000 1.019 118 D HN -0.102 nan 8.370 nan 0.000 0.507 119 V N 1.455 121.405 119.914 0.060 0.000 2.811 119 V HA 0.011 4.130 4.120 -0.001 0.000 0.302 119 V C 0.426 176.573 176.094 0.089 0.000 1.063 119 V CA -0.305 62.034 62.300 0.065 0.000 1.088 119 V CB 0.809 32.655 31.823 0.039 0.000 0.982 119 V HN 0.378 nan 8.190 nan 0.000 0.485 120 H N 4.964 124.042 119.070 0.014 0.000 3.014 120 H HA 0.255 4.811 4.556 -0.001 0.000 0.266 120 H C -0.519 174.793 175.328 -0.026 0.000 1.455 120 H CA -0.830 55.223 56.048 0.009 0.000 1.402 120 H CB 0.291 30.057 29.762 0.007 0.000 1.626 120 H HN 0.420 nan 8.280 nan 0.000 0.520 121 L N 7.876 129.038 121.223 -0.101 0.000 2.559 121 L HA -0.001 4.338 4.340 -0.001 0.000 0.274 121 L C -0.899 175.958 176.870 -0.022 0.000 1.205 121 L CA -0.695 54.088 54.840 -0.094 0.000 0.907 121 L CB 0.463 42.355 42.059 -0.279 0.000 1.153 121 L HN 0.526 nan 8.230 nan 0.000 0.490 122 P HA -0.174 nan 4.420 nan 0.000 0.218 122 P C -0.168 176.925 177.300 -0.345 0.000 1.146 122 P CA 1.368 64.384 63.100 -0.139 0.000 0.813 122 P CB 0.078 31.655 31.700 -0.205 0.000 0.778 123 F N -0.646 119.256 119.950 -0.079 0.000 2.467 123 F HA 0.331 4.857 4.527 -0.001 0.000 0.336 123 F C -1.268 174.507 175.800 -0.042 0.000 1.123 123 F CA -2.444 55.523 58.000 -0.054 0.000 0.964 123 F CB 1.410 40.380 39.000 -0.051 0.000 1.136 123 F HN -0.235 nan 8.300 nan 0.000 0.447 124 P HA -0.096 nan 4.420 nan 0.000 0.217 124 P C -0.594 176.837 177.300 0.218 0.000 1.151 124 P CA 1.094 64.291 63.100 0.160 0.000 0.828 124 P CB 0.042 31.803 31.700 0.102 0.000 0.788 125 K N -0.170 120.343 120.400 0.187 0.000 2.235 125 K HA 0.539 4.859 4.320 -0.001 0.000 0.266 125 K C -1.038 175.628 176.600 0.110 0.000 0.980 125 K CA -0.887 55.486 56.287 0.144 0.000 0.849 125 K CB 1.760 34.321 32.500 0.102 0.000 1.098 125 K HN -0.293 nan 8.250 nan 0.000 0.445 126 V N 3.590 123.557 119.914 0.088 0.000 2.555 126 V HA 0.154 4.274 4.120 -0.001 0.000 0.302 126 V C 0.134 176.228 176.094 -0.001 0.000 1.038 126 V CA -0.613 61.698 62.300 0.018 0.000 0.887 126 V CB 1.690 33.535 31.823 0.036 0.000 0.991 126 V HN 0.945 nan 8.190 nan 0.000 0.434 127 D N 3.306 123.675 120.400 -0.053 0.000 2.183 127 D HA 0.149 4.789 4.640 -0.001 0.000 0.205 127 D C 0.300 176.566 176.300 -0.057 0.000 0.962 127 D CA 1.416 55.382 54.000 -0.056 0.000 0.849 127 D CB 0.837 41.583 40.800 -0.090 0.000 0.978 127 D HN 0.354 nan 8.370 nan 0.000 0.488 128 I N 1.030 121.544 120.570 -0.094 0.000 2.582 128 I HA 0.344 4.513 4.170 -0.001 0.000 0.292 128 I C -0.830 175.299 176.117 0.019 0.000 1.066 128 I CA -0.749 60.510 61.300 -0.068 0.000 1.053 128 I CB 3.316 41.099 38.000 -0.363 0.000 1.241 128 I HN -0.203 nan 8.210 nan 0.000 0.421 129 I N 7.721 128.380 120.570 0.149 0.000 2.410 129 I HA 0.496 4.666 4.170 -0.001 0.000 0.286 129 I C -0.790 175.520 176.117 0.322 0.000 1.009 129 I CA -0.612 60.800 61.300 0.186 0.000 1.111 129 I CB 1.076 39.171 38.000 0.160 0.000 1.262 129 I HN 0.506 nan 8.210 nan 0.000 0.443 130 I N 4.236 124.987 120.570 0.302 0.000 2.493 130 I HA 0.771 4.941 4.170 -0.001 0.000 0.298 130 I C -0.787 175.560 176.117 0.384 0.000 0.998 130 I CA -0.271 61.289 61.300 0.433 0.000 1.137 130 I CB 1.960 40.188 38.000 0.379 0.000 1.310 130 I HN 0.559 nan 8.210 nan 0.000 0.445 131 S N 3.317 119.327 115.700 0.517 0.000 2.552 131 S HA 0.269 4.738 4.470 -0.001 0.000 0.272 131 S C -1.082 173.815 174.600 0.494 0.000 1.150 131 S CA -0.540 57.924 58.200 0.441 0.000 0.849 131 S CB 2.050 65.526 63.200 0.460 0.000 1.113 131 S HN 0.804 nan 8.310 nan 0.000 0.458 132 E N 3.767 124.135 120.200 0.279 0.000 2.597 132 E HA 0.176 4.526 4.350 -0.001 0.000 0.235 132 E C 0.578 177.311 176.600 0.222 0.000 1.155 132 E CA -0.530 55.995 56.400 0.208 0.000 1.199 132 E CB -0.150 29.591 29.700 0.068 0.000 1.409 132 E HN 0.804 nan 8.360 nan 0.000 0.453 133 W N 1.856 123.287 121.300 0.218 0.000 3.003 133 W HA 0.155 4.814 4.660 -0.001 0.000 0.257 133 W C -0.055 176.516 176.519 0.087 0.000 1.308 133 W CA -0.451 56.968 57.345 0.122 0.000 1.529 133 W CB -0.488 29.008 29.460 0.061 0.000 1.115 133 W HN 0.101 nan 8.180 nan 0.000 0.659 134 M N 2.181 121.480 119.600 -0.502 0.000 2.238 134 M HA 0.423 4.902 4.480 -0.001 0.000 0.347 134 M C 0.659 176.937 176.300 -0.037 0.000 1.173 134 M CA 0.774 55.702 55.300 -0.619 0.000 1.147 134 M CB 0.819 32.669 32.600 -1.250 0.000 1.547 134 M HN 0.003 nan 8.290 nan 0.000 0.455 135 G N 0.291 109.015 108.800 -0.126 0.000 2.511 135 G HA2 0.475 4.434 3.960 -0.001 0.000 0.318 135 G HA3 0.475 4.434 3.960 -0.001 0.000 0.318 135 G C -0.229 174.815 174.900 0.240 0.000 1.210 135 G CA -0.652 44.526 45.100 0.130 0.000 0.969 135 G HN 0.715 nan 8.290 nan 0.000 0.484 136 Y N -0.170 120.494 120.300 0.606 0.000 2.170 136 Y HA -0.244 4.305 4.550 -0.001 0.000 0.274 136 Y C 1.610 177.839 175.900 0.549 0.000 1.253 136 Y CA 2.103 60.564 58.100 0.602 0.000 1.133 136 Y CB -0.341 38.414 38.460 0.492 0.000 0.941 136 Y HN 0.409 nan 8.280 nan 0.000 0.518 137 F N -0.256 119.950 119.950 0.428 0.000 2.893 137 F HA 0.366 4.893 4.527 -0.001 0.000 0.340 137 F C 0.872 176.752 175.800 0.133 0.000 1.300 137 F CA -0.653 57.539 58.000 0.321 0.000 1.227 137 F CB -0.058 39.115 39.000 0.289 0.000 1.044 137 F HN -0.028 nan 8.300 nan 0.000 0.512 138 L N -0.050 120.982 121.223 -0.317 0.000 3.449 138 L HA -0.404 3.935 4.340 -0.001 0.000 0.077 138 L C 0.613 177.315 176.870 -0.281 0.000 4.433 138 L CA 2.637 56.946 54.840 -0.885 0.000 0.491 138 L CB -1.170 40.445 42.059 -0.740 0.000 3.547 138 L HN 0.364 nan 8.230 nan 0.000 0.760 139 L N -0.957 120.231 121.223 -0.059 0.000 2.599 139 L HA -0.010 4.330 4.340 -0.001 0.000 0.230 139 L C 1.763 178.795 176.870 0.269 0.000 1.141 139 L CA 0.624 55.523 54.840 0.099 0.000 0.877 139 L CB -0.506 41.620 42.059 0.113 0.000 1.009 139 L HN 0.572 nan 8.230 nan 0.000 0.447 140 Y N 1.573 121.997 120.300 0.208 0.000 2.661 140 Y HA -0.174 4.376 4.550 -0.001 0.000 0.209 140 Y C 1.192 177.202 175.900 0.183 0.000 0.920 140 Y CA 0.739 58.987 58.100 0.248 0.000 0.924 140 Y CB 0.239 38.901 38.460 0.336 0.000 1.026 140 Y HN 0.016 nan 8.280 nan 0.000 0.523 141 E N 1.661 121.575 120.200 -0.477 0.000 2.261 141 E HA 0.073 4.423 4.350 -0.001 0.000 0.308 141 E C -0.804 175.749 176.600 -0.078 0.000 1.400 141 E CA -0.352 55.834 56.400 -0.357 0.000 1.542 141 E CB 0.216 29.634 29.700 -0.471 0.000 1.369 141 E HN 0.158 nan 8.360 nan 0.000 0.493 142 S N 1.056 116.768 115.700 0.020 0.000 2.584 142 S HA 0.196 4.666 4.470 -0.001 0.000 0.273 142 S C 0.776 175.450 174.600 0.123 0.000 1.311 142 S CA -0.461 57.818 58.200 0.131 0.000 1.034 142 S CB 0.612 63.936 63.200 0.208 0.000 0.939 142 S HN 0.393 nan 8.310 nan 0.000 0.513 143 M N 4.909 124.635 119.600 0.209 0.000 2.626 143 M HA 0.162 4.642 4.480 -0.001 0.000 0.262 143 M C 1.295 177.645 176.300 0.083 0.000 1.256 143 M CA -0.198 55.189 55.300 0.145 0.000 0.981 143 M CB -0.173 32.529 32.600 0.171 0.000 1.492 143 M HN 0.832 nan 8.290 nan 0.000 0.474 144 M N 1.846 121.429 119.600 -0.029 0.000 2.080 144 M HA -0.233 4.247 4.480 -0.001 0.000 0.260 144 M C 1.847 177.941 176.300 -0.344 0.000 1.068 144 M CA 2.382 57.363 55.300 -0.532 0.000 1.109 144 M CB -0.379 31.803 32.600 -0.696 0.000 1.342 144 M HN 0.467 nan 8.290 nan 0.000 0.405 145 D N -1.056 119.236 120.400 -0.179 0.000 2.126 145 D HA -0.242 4.398 4.640 -0.001 0.000 0.190 145 D C 1.530 177.802 176.300 -0.046 0.000 1.001 145 D CA 2.541 56.478 54.000 -0.105 0.000 0.841 145 D CB -1.112 39.653 40.800 -0.058 0.000 0.949 145 D HN 0.481 nan 8.370 nan 0.000 0.446 146 T N 0.767 115.309 114.554 -0.021 0.000 2.788 146 T HA -0.080 4.270 4.350 -0.001 0.000 0.268 146 T C 2.316 177.061 174.700 0.074 0.000 1.044 146 T CA 1.160 63.282 62.100 0.037 0.000 1.139 146 T CB -0.399 68.491 68.868 0.037 0.000 0.867 146 T HN 0.075 nan 8.240 nan 0.000 0.454 147 V N 1.614 121.519 119.914 -0.016 0.000 2.358 147 V HA -0.092 4.028 4.120 -0.001 0.000 0.246 147 V C 2.512 178.581 176.094 -0.041 0.000 1.047 147 V CA 1.343 63.624 62.300 -0.031 0.000 1.035 147 V CB -0.717 30.992 31.823 -0.189 0.000 0.658 147 V HN 0.457 nan 8.190 nan 0.000 0.452 148 L N -1.188 119.973 121.223 -0.103 0.000 2.046 148 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 148 L C 2.504 179.381 176.870 0.011 0.000 1.077 148 L CA 2.123 56.919 54.840 -0.073 0.000 0.747 148 L CB -0.830 41.165 42.059 -0.107 0.000 0.896 148 L HN 0.394 nan 8.230 nan 0.000 0.432 149 Y N 1.011 121.284 120.300 -0.045 0.000 2.165 149 Y HA -0.315 4.234 4.550 -0.001 0.000 0.286 149 Y C 2.530 178.437 175.900 0.012 0.000 1.155 149 Y CA 1.508 59.588 58.100 -0.033 0.000 1.164 149 Y CB -0.205 38.202 38.460 -0.088 0.000 0.978 149 Y HN 0.109 nan 8.280 nan 0.000 0.513 150 A N 0.953 123.883 122.820 0.185 0.000 1.933 150 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 150 A C 2.219 179.869 177.584 0.109 0.000 1.175 150 A CA 1.889 54.067 52.037 0.235 0.000 0.628 150 A CB -0.693 18.467 19.000 0.266 0.000 0.814 150 A HN 0.677 nan 8.150 nan 0.000 0.444 151 R N -0.288 120.232 120.500 0.034 0.000 2.066 151 R HA -0.078 4.262 4.340 -0.001 0.000 0.232 151 R C 1.299 177.560 176.300 -0.065 0.000 1.131 151 R CA 1.656 57.758 56.100 0.003 0.000 0.955 151 R CB -0.801 29.490 30.300 -0.014 0.000 0.851 151 R HN 0.266 nan 8.270 nan 0.000 0.432 152 D N 0.225 120.559 120.400 -0.109 0.000 2.149 152 D HA -0.150 4.490 4.640 -0.001 0.000 0.198 152 D C 1.818 177.934 176.300 -0.306 0.000 0.990 152 D CA 1.293 55.194 54.000 -0.165 0.000 0.839 152 D CB -0.211 40.514 40.800 -0.126 0.000 0.948 152 D HN 0.487 nan 8.370 nan 0.000 0.460 153 H N -1.913 116.807 119.070 -0.583 0.000 2.486 153 H HA 0.045 4.600 4.556 -0.001 0.000 0.287 153 H C 0.873 175.737 175.328 -0.774 0.000 1.010 153 H CA 0.692 56.230 56.048 -0.850 0.000 1.324 153 H CB 0.573 29.423 29.762 -1.520 0.000 1.446 153 H HN 0.271 nan 8.280 nan 0.000 0.537 154 Y N -0.561 119.727 120.300 -0.020 0.000 2.499 154 Y HA 0.150 4.700 4.550 -0.001 0.000 0.253 154 Y C 0.067 175.964 175.900 -0.005 0.000 1.105 154 Y CA -0.441 57.660 58.100 0.001 0.000 1.240 154 Y CB 1.000 39.478 38.460 0.031 0.000 1.289 154 Y HN -0.054 nan 8.280 nan 0.000 0.534 155 L N 1.389 122.661 121.223 0.081 0.000 2.312 155 L HA 0.325 4.665 4.340 -0.001 0.000 0.281 155 L C 0.633 177.515 176.870 0.019 0.000 1.070 155 L CA -0.886 53.987 54.840 0.055 0.000 0.805 155 L CB 1.240 43.322 42.059 0.039 0.000 1.174 155 L HN 0.095 nan 8.230 nan 0.000 0.434 156 V N 2.983 122.910 119.914 0.021 0.000 1.909 156 V HA 0.119 4.238 4.120 -0.001 0.000 0.253 156 V C 1.126 177.218 176.094 -0.003 0.000 1.734 156 V CA 0.636 62.940 62.300 0.008 0.000 1.661 156 V CB -1.502 30.328 31.823 0.011 0.000 1.552 156 V HN 1.055 nan 8.190 nan 0.000 0.506 157 E N 2.760 122.952 120.200 -0.013 0.000 4.100 157 E HA -0.351 3.998 4.350 -0.001 0.000 0.204 157 E C 1.444 178.036 176.600 -0.013 0.000 1.271 157 E CA 2.560 58.949 56.400 -0.019 0.000 2.192 157 E CB -1.518 28.171 29.700 -0.019 0.000 1.879 157 E HN 0.901 nan 8.360 nan 0.000 0.291 158 G N 1.560 110.356 108.800 -0.008 0.000 3.327 158 G HA2 0.430 4.389 3.960 -0.001 0.000 0.240 158 G HA3 0.430 4.389 3.960 -0.001 0.000 0.240 158 G C 0.419 175.321 174.900 0.002 0.000 1.222 158 G CA 0.522 45.619 45.100 -0.005 0.000 0.871 158 G HN 0.458 nan 8.290 nan 0.000 0.525 159 G N -0.010 108.793 108.800 0.006 0.000 2.483 159 G HA2 0.434 4.394 3.960 -0.001 0.000 0.248 159 G HA3 0.434 4.394 3.960 -0.001 0.000 0.248 159 G C -0.027 174.892 174.900 0.031 0.000 1.248 159 G CA -0.615 44.496 45.100 0.018 0.000 0.838 159 G HN 0.290 nan 8.290 nan 0.000 0.566 160 L N 1.412 122.673 121.223 0.063 0.000 2.305 160 L HA 0.386 4.725 4.340 -0.001 0.000 0.281 160 L C 0.117 177.095 176.870 0.180 0.000 1.085 160 L CA -0.323 54.572 54.840 0.090 0.000 0.813 160 L CB 1.010 43.183 42.059 0.190 0.000 1.157 160 L HN 0.290 nan 8.230 nan 0.000 0.436 161 I N 2.848 123.465 120.570 0.078 0.000 2.377 161 I HA 0.334 4.504 4.170 -0.001 0.000 0.293 161 I C -0.769 175.438 176.117 0.149 0.000 0.987 161 I CA -0.187 61.221 61.300 0.180 0.000 1.185 161 I CB 1.348 39.399 38.000 0.084 0.000 1.341 161 I HN 0.365 nan 8.210 nan 0.000 0.455 162 F N 7.164 127.265 119.950 0.252 0.000 2.382 162 F HA 0.407 4.934 4.527 -0.001 0.000 0.361 162 F C -2.179 173.835 175.800 0.356 0.000 1.109 162 F CA -2.025 56.175 58.000 0.333 0.000 1.031 162 F CB 1.523 40.825 39.000 0.504 0.000 1.234 162 F HN 0.216 nan 8.300 nan 0.000 0.445 163 P HA 0.203 nan 4.420 nan 0.000 0.282 163 P C -0.602 176.633 177.300 -0.108 0.000 1.259 163 P CA -0.424 62.456 63.100 -0.367 0.000 0.826 163 P CB 1.923 32.960 31.700 -1.105 0.000 1.064 164 D N -0.764 119.524 120.400 -0.186 0.000 2.398 164 D HA 0.132 4.771 4.640 -0.001 0.000 0.210 164 D C -0.072 176.191 176.300 -0.062 0.000 1.094 164 D CA 0.349 54.299 54.000 -0.083 0.000 0.839 164 D CB 0.193 40.931 40.800 -0.104 0.000 0.963 164 D HN 0.252 nan 8.370 nan 0.000 0.506 165 K N -0.121 120.222 120.400 -0.095 0.000 2.482 165 K HA 0.614 4.934 4.320 -0.001 0.000 0.251 165 K C -1.225 175.343 176.600 -0.054 0.000 0.936 165 K CA -0.741 55.514 56.287 -0.054 0.000 0.791 165 K CB 2.518 34.974 32.500 -0.072 0.000 1.213 165 K HN 0.275 nan 8.250 nan 0.000 0.428 166 C N -0.478 118.833 119.300 0.019 0.000 3.090 166 C HA 0.883 5.342 4.460 -0.001 0.000 0.305 166 C C -0.865 174.137 174.990 0.021 0.000 1.292 166 C CA -1.035 57.992 59.018 0.015 0.000 1.482 166 C CB 1.117 28.902 27.740 0.075 0.000 1.897 166 C HN 0.825 nan 8.230 nan 0.000 0.469 167 S N 0.612 116.313 115.700 0.002 0.000 2.572 167 S HA 0.745 5.215 4.470 -0.001 0.000 0.274 167 S C -1.102 173.442 174.600 -0.092 0.000 1.150 167 S CA -0.544 57.596 58.200 -0.101 0.000 0.944 167 S CB 0.683 63.837 63.200 -0.077 0.000 1.071 167 S HN 0.829 nan 8.310 nan 0.000 0.479 168 I N 2.838 123.222 120.570 -0.311 0.000 2.499 168 I HA 0.560 4.729 4.170 -0.001 0.000 0.296 168 I C -0.127 175.694 176.117 -0.493 0.000 0.992 168 I CA -0.502 60.615 61.300 -0.305 0.000 1.297 168 I CB 0.943 38.681 38.000 -0.436 0.000 1.410 168 I HN 0.716 nan 8.210 nan 0.000 0.507 169 H N 4.265 122.931 119.070 -0.673 0.000 2.941 169 H HA 0.829 5.385 4.556 -0.001 0.000 0.344 169 H C -1.090 173.605 175.328 -1.054 0.000 1.235 169 H CA -0.726 54.779 56.048 -0.907 0.000 1.149 169 H CB 1.787 30.784 29.762 -1.275 0.000 1.885 169 H HN 0.434 nan 8.280 nan 0.000 0.558 170 L N -1.368 119.404 121.223 -0.753 0.000 2.720 170 L HA 1.052 5.392 4.340 -0.001 0.000 0.261 170 L C -1.262 175.514 176.870 -0.156 0.000 1.046 170 L CA -0.999 53.558 54.840 -0.471 0.000 0.886 170 L CB 1.484 43.325 42.059 -0.364 0.000 1.493 170 L HN 0.870 nan 8.230 nan 0.000 0.407 171 A N -0.764 122.104 122.820 0.081 0.000 2.586 171 A HA 0.850 5.170 4.320 -0.001 0.000 0.290 171 A C -0.450 177.193 177.584 0.099 0.000 1.086 171 A CA -0.270 51.868 52.037 0.168 0.000 0.665 171 A CB 0.772 19.976 19.000 0.340 0.000 1.279 171 A HN 1.490 nan 8.150 nan 0.000 0.423 172 G N -0.546 108.316 108.800 0.104 0.000 2.432 172 G HA2 0.570 4.530 3.960 -0.001 0.000 0.257 172 G HA3 0.570 4.530 3.960 -0.001 0.000 0.257 172 G C -0.708 174.203 174.900 0.019 0.000 1.238 172 G CA -0.023 45.104 45.100 0.045 0.000 0.838 172 G HN 1.357 nan 8.290 nan 0.000 0.547 173 L N 0.968 122.158 121.223 -0.054 0.000 2.346 173 L HA 0.557 4.897 4.340 -0.001 0.000 0.276 173 L C -0.328 176.531 176.870 -0.019 0.000 1.006 173 L CA -0.959 53.858 54.840 -0.038 0.000 0.817 173 L CB 2.081 44.097 42.059 -0.071 0.000 1.272 173 L HN 0.414 nan 8.230 nan 0.000 0.421 174 E N 3.116 123.323 120.200 0.012 0.000 2.089 174 E HA 0.185 4.535 4.350 -0.001 0.000 0.284 174 E C -1.052 175.580 176.600 0.053 0.000 1.023 174 E CA 0.180 56.598 56.400 0.030 0.000 0.819 174 E CB 1.079 30.798 29.700 0.033 0.000 1.076 174 E HN 0.685 nan 8.360 nan 0.000 0.396 175 D N 2.131 122.585 120.400 0.089 0.000 2.562 175 D HA -0.007 4.633 4.640 -0.001 0.000 0.246 175 D C 1.352 177.735 176.300 0.138 0.000 1.347 175 D CA 0.619 54.710 54.000 0.150 0.000 0.800 175 D CB 0.364 41.337 40.800 0.289 0.000 1.111 175 D HN 0.398 nan 8.370 nan 0.000 0.508 176 S N 0.193 115.938 115.700 0.075 0.000 2.407 176 S HA -0.390 4.080 4.470 -0.001 0.000 0.244 176 S C 1.941 176.568 174.600 0.044 0.000 1.077 176 S CA 1.850 60.074 58.200 0.040 0.000 1.159 176 S CB -0.426 62.793 63.200 0.031 0.000 1.045 176 S HN 0.228 nan 8.310 nan 0.000 0.438 177 Q N 0.274 120.115 119.800 0.069 0.000 2.084 177 Q HA -0.106 4.234 4.340 -0.001 0.000 0.202 177 Q C 1.938 177.999 176.000 0.101 0.000 0.978 177 Q CA 2.134 57.980 55.803 0.071 0.000 0.844 177 Q CB -0.778 28.006 28.738 0.075 0.000 0.898 177 Q HN 0.849 nan 8.270 nan 0.000 0.426 178 Y N 0.225 120.540 120.300 0.026 0.000 2.206 178 Y HA -0.075 4.474 4.550 -0.001 0.000 0.292 178 Y C 2.199 178.122 175.900 0.039 0.000 1.123 178 Y CA 1.792 59.916 58.100 0.040 0.000 1.142 178 Y CB -0.042 38.458 38.460 0.067 0.000 1.006 178 Y HN 0.072 nan 8.280 nan 0.000 0.518 179 K N 0.364 120.742 120.400 -0.037 0.000 2.063 179 K HA -0.249 4.070 4.320 -0.001 0.000 0.208 179 K C 1.331 177.791 176.600 -0.234 0.000 1.048 179 K CA 2.404 58.528 56.287 -0.272 0.000 0.928 179 K CB -0.338 31.916 32.500 -0.409 0.000 0.713 179 K HN 0.384 nan 8.250 nan 0.000 0.442 180 D N 0.201 120.521 120.400 -0.132 0.000 2.218 180 D HA -0.115 4.524 4.640 -0.001 0.000 0.204 180 D C 1.592 177.844 176.300 -0.080 0.000 0.976 180 D CA 1.110 55.060 54.000 -0.083 0.000 0.853 180 D CB 0.184 40.959 40.800 -0.042 0.000 0.939 180 D HN 0.367 nan 8.370 nan 0.000 0.481 181 E N 0.258 120.384 120.200 -0.123 0.000 2.047 181 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 181 E C 1.791 178.303 176.600 -0.147 0.000 0.987 181 E CA 0.729 57.050 56.400 -0.132 0.000 0.799 181 E CB 0.162 29.759 29.700 -0.171 0.000 0.752 181 E HN 0.063 nan 8.360 nan 0.000 0.449 182 K N 0.478 120.729 120.400 -0.248 0.000 2.211 182 K HA -0.052 4.267 4.320 -0.001 0.000 0.203 182 K C 2.015 178.709 176.600 0.157 0.000 1.050 182 K CA 0.813 57.041 56.287 -0.097 0.000 0.945 182 K CB -0.004 32.386 32.500 -0.184 0.000 0.732 182 K HN 0.229 nan 8.250 nan 0.000 0.451 183 L N 0.371 121.647 121.223 0.089 0.000 2.463 183 L HA 0.048 4.388 4.340 -0.001 0.000 0.219 183 L C 1.265 178.272 176.870 0.229 0.000 1.088 183 L CA 0.209 55.177 54.840 0.214 0.000 0.849 183 L CB -0.187 41.914 42.059 0.070 0.000 1.012 183 L HN 0.011 nan 8.230 nan 0.000 0.468 184 N N -0.396 118.363 118.700 0.099 0.000 2.415 184 N HA -0.133 4.606 4.740 -0.001 0.000 0.176 184 N C 1.644 177.143 175.510 -0.018 0.000 1.042 184 N CA 0.487 53.569 53.050 0.054 0.000 0.902 184 N CB -0.163 38.329 38.487 0.009 0.000 0.986 184 N HN 0.245 nan 8.380 nan 0.000 0.447 185 Y N 0.505 120.668 120.300 -0.228 0.000 2.181 185 Y HA -0.246 4.304 4.550 -0.001 0.000 0.284 185 Y C 1.180 176.756 175.900 -0.540 0.000 1.179 185 Y CA 1.596 59.410 58.100 -0.477 0.000 1.179 185 Y CB -0.546 37.469 38.460 -0.742 0.000 0.973 185 Y HN 0.057 nan 8.280 nan 0.000 0.519 186 W N 0.493 121.713 121.300 -0.133 0.000 2.961 186 W HA -0.083 4.577 4.660 -0.001 0.000 0.240 186 W C 2.120 178.580 176.519 -0.097 0.000 1.305 186 W CA 0.325 57.587 57.345 -0.138 0.000 1.465 186 W CB -0.112 29.415 29.460 0.110 0.000 1.135 186 W HN 0.094 nan 8.180 nan 0.000 0.688 187 Q N 0.278 120.083 119.800 0.008 0.000 1.941 187 Q HA -0.131 4.208 4.340 -0.001 0.000 0.201 187 Q C 0.251 176.222 176.000 -0.048 0.000 0.982 187 Q CA 1.353 57.163 55.803 0.013 0.000 0.839 187 Q CB -0.885 27.846 28.738 -0.013 0.000 0.904 187 Q HN 0.155 nan 8.270 nan 0.000 0.427 188 D N 0.763 121.066 120.400 -0.162 0.000 2.485 188 D HA 0.241 4.880 4.640 -0.001 0.000 0.229 188 D C -1.000 175.101 176.300 -0.331 0.000 1.101 188 D CA -0.362 53.539 54.000 -0.165 0.000 0.906 188 D CB 0.593 41.315 40.800 -0.130 0.000 1.019 188 D HN -0.060 nan 8.370 nan 0.000 0.516 189 V N 2.490 122.215 119.914 -0.314 0.000 2.275 189 V HA 0.377 4.497 4.120 -0.001 0.000 0.272 189 V C -0.322 175.599 176.094 -0.288 0.000 1.028 189 V CA -0.717 61.218 62.300 -0.608 0.000 0.810 189 V CB -0.140 31.163 31.823 -0.866 0.000 1.043 189 V HN 0.575 nan 8.190 nan 0.000 0.453 190 Y N 3.285 123.558 120.300 -0.045 0.000 4.604 190 Y HA -0.159 4.390 4.550 -0.001 0.000 0.230 190 Y C 1.764 177.748 175.900 0.140 0.000 1.066 190 Y CA 1.333 59.468 58.100 0.060 0.000 1.990 190 Y CB -1.835 36.676 38.460 0.086 0.000 1.619 190 Y HN 1.559 nan 8.280 nan 0.000 0.649 191 G N -2.615 106.280 108.800 0.158 0.000 2.218 191 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.216 191 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.216 191 G C -0.006 174.826 174.900 -0.114 0.000 0.994 191 G CA -0.249 44.859 45.100 0.014 0.000 0.637 191 G HN 0.279 nan 8.290 nan 0.000 0.505 192 F N 1.730 121.722 119.950 0.070 0.000 2.385 192 F HA 0.561 5.088 4.527 -0.001 0.000 0.336 192 F C 0.483 176.379 175.800 0.159 0.000 1.100 192 F CA -0.874 57.209 58.000 0.140 0.000 1.116 192 F CB 1.304 40.460 39.000 0.260 0.000 1.166 192 F HN -0.023 nan 8.300 nan 0.000 0.511 193 D N 2.176 122.746 120.400 0.284 0.000 2.352 193 D HA 0.050 4.690 4.640 -0.001 0.000 0.245 193 D C -0.326 176.183 176.300 0.349 0.000 1.224 193 D CA 0.251 54.391 54.000 0.233 0.000 0.879 193 D CB 0.025 40.897 40.800 0.119 0.000 1.057 193 D HN 0.372 nan 8.370 nan 0.000 0.491 194 Y N 1.973 122.373 120.300 0.167 0.000 2.571 194 Y HA 0.118 4.668 4.550 -0.001 0.000 0.275 194 Y C 2.081 178.142 175.900 0.270 0.000 1.179 194 Y CA -0.139 58.106 58.100 0.242 0.000 1.242 194 Y CB 0.107 38.756 38.460 0.315 0.000 1.126 194 Y HN 0.353 nan 8.280 nan 0.000 0.524 195 S N 1.039 116.913 115.700 0.290 0.000 2.389 195 S HA -0.212 4.258 4.470 -0.001 0.000 0.231 195 S C -0.582 174.093 174.600 0.125 0.000 1.052 195 S CA 1.827 60.149 58.200 0.203 0.000 1.053 195 S CB -1.261 62.015 63.200 0.126 0.000 0.886 195 S HN 0.429 nan 8.310 nan 0.000 0.456 196 P HA -0.046 nan 4.420 nan 0.000 0.223 196 P C 0.943 178.195 177.300 -0.080 0.000 1.144 196 P CA 0.767 63.860 63.100 -0.012 0.000 0.783 196 P CB -0.173 31.502 31.700 -0.042 0.000 0.771 197 F N -0.080 119.725 119.950 -0.242 0.000 2.234 197 F HA -0.162 4.365 4.527 -0.001 0.000 0.299 197 F C 2.295 177.826 175.800 -0.448 0.000 1.087 197 F CA 0.974 58.679 58.000 -0.491 0.000 1.340 197 F CB -0.810 37.572 39.000 -1.029 0.000 1.031 197 F HN -0.278 nan 8.300 nan 0.000 0.500 198 V N 1.388 121.240 119.914 -0.103 0.000 2.231 198 V HA -0.298 3.822 4.120 -0.001 0.000 0.250 198 V C -0.283 175.810 176.094 -0.000 0.000 1.058 198 V CA 2.350 64.647 62.300 -0.006 0.000 1.022 198 V CB -2.139 29.739 31.823 0.092 0.000 0.640 198 V HN 0.187 nan 8.190 nan 0.000 0.445 199 P HA -0.147 nan 4.420 nan 0.000 0.216 199 P C 1.944 179.277 177.300 0.056 0.000 1.150 199 P CA 1.221 64.355 63.100 0.056 0.000 0.837 199 P CB -0.120 31.562 31.700 -0.030 0.000 0.786 200 L N -0.483 120.669 121.223 -0.118 0.000 2.042 200 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 200 L C 2.261 179.086 176.870 -0.075 0.000 1.076 200 L CA 1.805 56.536 54.840 -0.182 0.000 0.749 200 L CB -1.030 40.738 42.059 -0.485 0.000 0.893 200 L HN -0.206 nan 8.230 nan 0.000 0.432 201 V N -1.075 118.808 119.914 -0.051 0.000 2.323 201 V HA -0.214 3.906 4.120 -0.001 0.000 0.244 201 V C 2.335 178.505 176.094 0.128 0.000 1.041 201 V CA 1.315 63.659 62.300 0.073 0.000 1.025 201 V CB -0.592 31.308 31.823 0.130 0.000 0.656 201 V HN 0.373 nan 8.190 nan 0.000 0.451 202 L N -0.137 121.143 121.223 0.096 0.000 2.447 202 L HA -0.139 4.201 4.340 -0.001 0.000 0.225 202 L C 1.381 178.078 176.870 -0.289 0.000 1.148 202 L CA 1.897 56.747 54.840 0.017 0.000 0.808 202 L CB -0.797 41.270 42.059 0.012 0.000 0.928 202 L HN 0.497 nan 8.230 nan 0.000 0.448 203 H N -2.353 116.754 119.070 0.062 0.000 2.510 203 H HA 0.336 4.891 4.556 -0.001 0.000 0.266 203 H C -0.394 175.015 175.328 0.135 0.000 1.146 203 H CA -0.324 55.709 56.048 -0.026 0.000 0.993 203 H CB 0.276 29.885 29.762 -0.254 0.000 1.727 203 H HN 0.113 nan 8.280 nan 0.000 0.590 204 E N 2.527 122.840 120.200 0.187 0.000 2.109 204 E HA 0.267 4.616 4.350 -0.001 0.000 0.278 204 E C -2.636 173.969 176.600 0.009 0.000 0.954 204 E CA -2.696 53.775 56.400 0.118 0.000 0.779 204 E CB 0.968 30.726 29.700 0.096 0.000 1.093 204 E HN 0.038 nan 8.360 nan 0.000 0.401 205 P HA 0.154 nan 4.420 nan 0.000 0.271 205 P C -0.542 176.497 177.300 -0.436 0.000 1.220 205 P CA -0.004 62.766 63.100 -0.550 0.000 0.768 205 P CB 0.279 31.503 31.700 -0.793 0.000 0.848 206 I N 0.144 120.423 120.570 -0.484 0.000 2.441 206 I HA 0.496 4.666 4.170 -0.001 0.000 0.295 206 I C -0.462 175.447 176.117 -0.347 0.000 0.994 206 I CA -1.386 59.717 61.300 -0.330 0.000 1.144 206 I CB 1.932 39.792 38.000 -0.233 0.000 1.314 206 I HN -0.092 nan 8.210 nan 0.000 0.445 207 V N 4.760 124.493 119.914 -0.301 0.000 2.383 207 V HA 0.437 4.556 4.120 -0.001 0.000 0.275 207 V C -0.472 175.496 176.094 -0.211 0.000 1.036 207 V CA 0.346 62.468 62.300 -0.296 0.000 0.889 207 V CB 0.975 32.506 31.823 -0.487 0.000 0.985 207 V HN 0.876 nan 8.190 nan 0.000 0.459 208 D N 2.399 122.704 120.400 -0.159 0.000 2.648 208 D HA 0.331 4.970 4.640 -0.001 0.000 0.244 208 D C -0.683 175.568 176.300 -0.083 0.000 1.244 208 D CA -0.322 53.607 54.000 -0.119 0.000 0.772 208 D CB 2.265 42.971 40.800 -0.158 0.000 1.379 208 D HN 0.410 nan 8.370 nan 0.000 0.428 209 T N 0.978 115.508 114.554 -0.040 0.000 2.817 209 T HA 0.490 4.839 4.350 -0.001 0.000 0.293 209 T C -0.047 174.613 174.700 -0.066 0.000 0.964 209 T CA -0.470 61.615 62.100 -0.026 0.000 1.085 209 T CB 1.077 69.990 68.868 0.075 0.000 0.921 209 T HN 0.172 nan 8.240 nan 0.000 0.502 210 V N 3.631 123.490 119.914 -0.090 0.000 2.472 210 V HA 0.249 4.369 4.120 -0.001 0.000 0.290 210 V C 0.503 176.541 176.094 -0.094 0.000 1.037 210 V CA -0.871 61.370 62.300 -0.098 0.000 0.908 210 V CB 1.437 33.195 31.823 -0.109 0.000 0.985 210 V HN 0.853 nan 8.190 nan 0.000 0.454 211 E N 2.824 122.982 120.200 -0.071 0.000 2.360 211 E HA 0.145 4.495 4.350 -0.001 0.000 0.269 211 E C 1.031 177.594 176.600 -0.063 0.000 1.022 211 E CA -0.225 56.140 56.400 -0.058 0.000 0.887 211 E CB 1.038 30.714 29.700 -0.039 0.000 0.990 211 E HN 0.552 nan 8.360 nan 0.000 0.426 212 R N 3.324 123.787 120.500 -0.062 0.000 2.159 212 R HA -0.310 4.030 4.340 -0.001 0.000 0.252 212 R C 1.125 177.422 176.300 -0.005 0.000 1.144 212 R CA 2.543 58.619 56.100 -0.040 0.000 0.961 212 R CB -0.150 30.147 30.300 -0.006 0.000 0.877 212 R HN 0.467 nan 8.270 nan 0.000 0.444 213 N N -0.071 118.627 118.700 -0.002 0.000 2.453 213 N HA -0.087 4.653 4.740 -0.001 0.000 0.183 213 N C 0.486 176.003 175.510 0.012 0.000 1.041 213 N CA 1.392 54.449 53.050 0.011 0.000 0.900 213 N CB -0.105 38.387 38.487 0.008 0.000 0.961 213 N HN 0.443 nan 8.380 nan 0.000 0.443 214 N N -0.787 117.913 118.700 -0.001 0.000 2.412 214 N HA 0.057 4.797 4.740 -0.001 0.000 0.184 214 N C -0.691 174.825 175.510 0.009 0.000 1.101 214 N CA 0.069 53.122 53.050 0.005 0.000 0.881 214 N CB 0.566 39.050 38.487 -0.005 0.000 0.969 214 N HN -0.053 nan 8.380 nan 0.000 0.459 215 V N 2.757 122.676 119.914 0.008 0.000 2.381 215 V HA 0.033 4.152 4.120 -0.001 0.000 0.257 215 V C 0.748 176.882 176.094 0.067 0.000 1.057 215 V CA -0.146 62.172 62.300 0.031 0.000 1.013 215 V CB -0.184 31.649 31.823 0.017 0.000 1.069 215 V HN 0.468 nan 8.190 nan 0.000 0.484 216 N N 2.491 121.234 118.700 0.071 0.000 2.276 216 N HA 0.058 4.798 4.740 -0.001 0.000 0.212 216 N C 0.383 175.959 175.510 0.110 0.000 1.127 216 N CA -0.099 53.001 53.050 0.084 0.000 0.834 216 N CB 0.625 39.155 38.487 0.072 0.000 1.014 216 N HN 0.675 nan 8.380 nan 0.000 0.491 217 T N -2.423 112.210 114.554 0.131 0.000 2.865 217 T HA 0.304 4.653 4.350 -0.001 0.000 0.294 217 T C 0.267 175.067 174.700 0.166 0.000 1.119 217 T CA -0.647 61.544 62.100 0.152 0.000 1.007 217 T CB 1.434 70.407 68.868 0.176 0.000 1.225 217 T HN 0.141 nan 8.240 nan 0.000 0.515 218 T N 0.056 114.704 114.554 0.157 0.000 2.791 218 T HA 0.366 4.716 4.350 -0.001 0.000 0.323 218 T C 0.500 175.321 174.700 0.202 0.000 1.082 218 T CA -0.426 61.770 62.100 0.159 0.000 1.084 218 T CB 0.336 69.284 68.868 0.132 0.000 0.992 218 T HN 1.026 nan 8.240 nan 0.000 0.547 219 S N 0.334 116.170 115.700 0.226 0.000 2.509 219 S HA 0.407 4.876 4.470 -0.001 0.000 0.297 219 S C -1.010 173.697 174.600 0.178 0.000 1.118 219 S CA -0.864 57.496 58.200 0.266 0.000 1.074 219 S CB 0.997 64.476 63.200 0.464 0.000 1.038 219 S HN 0.839 nan 8.310 nan 0.000 0.498 220 D N 1.581 122.041 120.400 0.100 0.000 2.490 220 D HA 0.301 4.941 4.640 -0.001 0.000 0.232 220 D C -1.164 175.098 176.300 -0.062 0.000 1.053 220 D CA -0.526 53.514 54.000 0.065 0.000 0.914 220 D CB 1.940 42.807 40.800 0.112 0.000 1.431 220 D HN 0.572 nan 8.370 nan 0.000 0.483 221 K N 2.446 122.761 120.400 -0.142 0.000 2.183 221 K HA 0.271 4.591 4.320 -0.001 0.000 0.274 221 K C 0.721 177.117 176.600 -0.341 0.000 1.009 221 K CA -0.419 55.579 56.287 -0.481 0.000 0.888 221 K CB 1.274 33.477 32.500 -0.495 0.000 1.078 221 K HN 0.393 nan 8.250 nan 0.000 0.459 222 L N 3.576 124.552 121.223 -0.412 0.000 2.121 222 L HA 0.202 4.541 4.340 -0.001 0.000 0.200 222 L C 0.742 177.413 176.870 -0.332 0.000 1.077 222 L CA 0.448 55.147 54.840 -0.234 0.000 0.766 222 L CB 0.108 42.072 42.059 -0.158 0.000 0.931 222 L HN 0.626 nan 8.230 nan 0.000 0.452 223 I N -1.556 118.669 120.570 -0.574 0.000 3.006 223 I HA 0.327 4.496 4.170 -0.001 0.000 0.306 223 I C -1.305 174.319 176.117 -0.822 0.000 1.250 223 I CA -0.310 60.530 61.300 -0.766 0.000 0.996 223 I CB 2.405 39.672 38.000 -1.222 0.000 1.261 223 I HN -0.006 nan 8.210 nan 0.000 0.442 224 E N 4.044 123.732 120.200 -0.854 0.000 2.293 224 E HA 0.573 4.923 4.350 -0.001 0.000 0.270 224 E C -2.017 174.085 176.600 -0.831 0.000 0.879 224 E CA -0.547 55.453 56.400 -0.668 0.000 0.756 224 E CB 1.466 30.943 29.700 -0.373 0.000 1.208 224 E HN 0.408 nan 8.360 nan 0.000 0.428 225 F N 2.205 122.047 119.950 -0.179 0.000 2.493 225 F HA 0.256 4.782 4.527 -0.001 0.000 0.329 225 F C -0.042 175.688 175.800 -0.117 0.000 1.126 225 F CA -0.955 56.955 58.000 -0.150 0.000 0.937 225 F CB 1.649 40.556 39.000 -0.155 0.000 1.146 225 F HN 0.294 nan 8.300 nan 0.000 0.442 226 D N 4.787 125.224 120.400 0.062 0.000 2.456 226 D HA 0.133 4.772 4.640 -0.001 0.000 0.219 226 D C 1.185 177.484 176.300 -0.002 0.000 1.126 226 D CA -0.090 53.914 54.000 0.006 0.000 0.890 226 D CB 0.929 41.714 40.800 -0.025 0.000 1.025 226 D HN 0.448 nan 8.370 nan 0.000 0.511 227 L N 3.448 124.659 121.223 -0.020 0.000 2.197 227 L HA -0.224 4.115 4.340 -0.001 0.000 0.215 227 L C 1.718 178.547 176.870 -0.069 0.000 1.095 227 L CA 1.162 55.954 54.840 -0.080 0.000 0.764 227 L CB -0.688 41.324 42.059 -0.079 0.000 0.897 227 L HN 0.503 nan 8.230 nan 0.000 0.436 228 N N -0.608 118.064 118.700 -0.048 0.000 2.396 228 N HA -0.113 4.626 4.740 -0.001 0.000 0.180 228 N C 1.754 177.240 175.510 -0.041 0.000 1.028 228 N CA 1.832 54.856 53.050 -0.042 0.000 0.893 228 N CB 0.120 38.584 38.487 -0.037 0.000 0.967 228 N HN 0.542 nan 8.380 nan 0.000 0.440 229 T N -2.756 111.776 114.554 -0.036 0.000 2.999 229 T HA 0.120 4.470 4.350 -0.001 0.000 0.247 229 T C 0.847 175.531 174.700 -0.026 0.000 1.012 229 T CA -0.221 61.861 62.100 -0.030 0.000 1.048 229 T CB -0.342 68.511 68.868 -0.024 0.000 1.020 229 T HN -0.125 nan 8.240 nan 0.000 0.478 230 V N 3.011 122.912 119.914 -0.021 0.000 2.509 230 V HA 0.308 4.427 4.120 -0.001 0.000 0.297 230 V C 0.030 176.100 176.094 -0.040 0.000 1.014 230 V CA 0.013 62.308 62.300 -0.008 0.000 1.127 230 V CB 0.013 31.844 31.823 0.013 0.000 0.925 230 V HN 0.357 nan 8.190 nan 0.000 0.480 231 K N 5.043 125.432 120.400 -0.019 0.000 2.118 231 K HA 0.374 4.694 4.320 -0.001 0.000 0.267 231 K C 0.780 177.361 176.600 -0.031 0.000 0.991 231 K CA -0.185 56.086 56.287 -0.027 0.000 0.916 231 K CB 1.162 33.655 32.500 -0.012 0.000 1.041 231 K HN 0.604 nan 8.250 nan 0.000 0.455 232 I N 1.568 122.112 120.570 -0.043 0.000 2.143 232 I HA -0.461 3.708 4.170 -0.001 0.000 0.245 232 I C 1.615 177.723 176.117 -0.014 0.000 1.068 232 I CA 2.309 63.581 61.300 -0.048 0.000 1.326 232 I CB -0.092 37.890 38.000 -0.030 0.000 1.028 232 I HN 0.851 nan 8.210 nan 0.000 0.412 233 S N -0.181 115.523 115.700 0.008 0.000 2.407 233 S HA -0.275 4.195 4.470 -0.001 0.000 0.235 233 S C 1.618 176.256 174.600 0.063 0.000 1.036 233 S CA 1.682 59.900 58.200 0.031 0.000 1.013 233 S CB -0.740 62.477 63.200 0.028 0.000 0.820 233 S HN 0.511 nan 8.310 nan 0.000 0.476 234 D N 1.702 122.147 120.400 0.075 0.000 2.310 234 D HA 0.045 4.684 4.640 -0.001 0.000 0.212 234 D C 1.725 178.179 176.300 0.257 0.000 0.965 234 D CA 0.641 54.732 54.000 0.152 0.000 0.879 234 D CB -0.214 40.684 40.800 0.162 0.000 0.921 234 D HN 0.456 nan 8.370 nan 0.000 0.510 235 L N 0.545 121.847 121.223 0.131 0.000 2.376 235 L HA 0.002 4.342 4.340 -0.001 0.000 0.219 235 L C 1.488 178.531 176.870 0.288 0.000 1.133 235 L CA 0.165 55.082 54.840 0.129 0.000 0.816 235 L CB -0.274 41.749 42.059 -0.060 0.000 0.933 235 L HN -0.117 nan 8.230 nan 0.000 0.449 236 A N 1.228 124.167 122.820 0.199 0.000 3.063 236 A HA 0.276 4.596 4.320 -0.001 0.000 0.263 236 A C 0.176 177.860 177.584 0.167 0.000 1.736 236 A CA -0.565 51.556 52.037 0.140 0.000 1.408 236 A CB -1.323 17.724 19.000 0.077 0.000 1.108 236 A HN 0.302 nan 8.150 nan 0.000 0.621 237 F N -0.491 119.532 119.950 0.121 0.000 2.375 237 F HA 0.704 5.231 4.527 -0.001 0.000 0.313 237 F C 0.193 176.037 175.800 0.072 0.000 1.176 237 F CA -1.031 57.026 58.000 0.096 0.000 1.142 237 F CB 0.889 39.955 39.000 0.110 0.000 1.275 237 F HN 0.175 nan 8.300 nan 0.000 0.544 238 K N 1.746 122.277 120.400 0.217 0.000 2.615 238 K HA 0.488 4.808 4.320 -0.001 0.000 0.249 238 K C -1.652 175.065 176.600 0.196 0.000 0.977 238 K CA -0.378 55.970 56.287 0.102 0.000 0.833 238 K CB 1.618 34.147 32.500 0.049 0.000 1.208 238 K HN 0.948 nan 8.250 nan 0.000 0.443 239 S N 2.429 118.271 115.700 0.236 0.000 2.651 239 S HA 0.471 4.940 4.470 -0.001 0.000 0.279 239 S C -1.483 173.233 174.600 0.193 0.000 1.148 239 S CA -0.869 57.445 58.200 0.189 0.000 0.837 239 S CB 1.097 64.402 63.200 0.176 0.000 1.138 239 S HN 0.849 nan 8.310 nan 0.000 0.478 240 N N 0.051 118.826 118.700 0.125 0.000 2.485 240 N HA 0.789 5.528 4.740 -0.001 0.000 0.280 240 N C -0.827 174.804 175.510 0.202 0.000 1.205 240 N CA -0.618 52.478 53.050 0.078 0.000 0.959 240 N CB 0.953 39.419 38.487 -0.034 0.000 1.206 240 N HN 0.532 nan 8.380 nan 0.000 0.545 241 F N -3.226 116.736 119.950 0.020 0.000 2.641 241 F HA 0.554 5.080 4.527 -0.001 0.000 0.308 241 F C -1.155 174.671 175.800 0.043 0.000 1.105 241 F CA -1.124 56.888 58.000 0.019 0.000 0.964 241 F CB 1.555 40.567 39.000 0.021 0.000 1.294 241 F HN 0.584 nan 8.300 nan 0.000 0.442 242 K N 3.571 124.076 120.400 0.176 0.000 2.376 242 K HA 0.717 5.036 4.320 -0.001 0.000 0.257 242 K C -2.134 174.597 176.600 0.218 0.000 0.939 242 K CA -0.663 55.700 56.287 0.126 0.000 0.809 242 K CB 1.717 34.254 32.500 0.062 0.000 1.121 242 K HN 0.944 nan 8.250 nan 0.000 0.425 243 L N 3.887 125.260 121.223 0.250 0.000 2.342 243 L HA 0.339 4.679 4.340 -0.001 0.000 0.276 243 L C -0.558 176.436 176.870 0.208 0.000 0.997 243 L CA -0.801 54.189 54.840 0.251 0.000 0.838 243 L CB 2.026 44.277 42.059 0.321 0.000 1.224 243 L HN 0.659 nan 8.230 nan 0.000 0.416 244 T N 2.031 116.684 114.554 0.165 0.000 2.799 244 T HA 0.482 4.831 4.350 -0.001 0.000 0.286 244 T C 0.439 175.232 174.700 0.155 0.000 0.973 244 T CA -0.483 61.702 62.100 0.141 0.000 1.035 244 T CB 1.632 70.560 68.868 0.101 0.000 0.932 244 T HN 0.627 nan 8.240 nan 0.000 0.469 245 A N 3.219 126.142 122.820 0.172 0.000 2.524 245 A HA 0.186 4.506 4.320 -0.001 0.000 0.250 245 A C 1.284 178.941 177.584 0.123 0.000 1.078 245 A CA -0.174 51.964 52.037 0.169 0.000 0.761 245 A CB 0.125 19.250 19.000 0.207 0.000 1.012 245 A HN 0.925 nan 8.150 nan 0.000 0.500 246 K N 1.227 121.693 120.400 0.110 0.000 2.305 246 K HA 0.006 4.326 4.320 -0.001 0.000 0.199 246 K C 0.678 177.323 176.600 0.075 0.000 1.047 246 K CA 1.096 57.434 56.287 0.085 0.000 0.976 246 K CB 0.040 32.588 32.500 0.080 0.000 0.765 246 K HN 0.891 nan 8.250 nan 0.000 0.474 247 R N -0.279 120.270 120.500 0.083 0.000 2.728 247 R HA 0.147 4.487 4.340 -0.001 0.000 0.274 247 R C -1.468 174.881 176.300 0.081 0.000 1.030 247 R CA -0.925 55.218 56.100 0.072 0.000 0.876 247 R CB 0.581 30.916 30.300 0.059 0.000 1.259 247 R HN -0.161 nan 8.270 nan 0.000 0.468 248 Q N 1.481 121.325 119.800 0.072 0.000 2.286 248 Q HA 0.155 4.495 4.340 -0.001 0.000 0.265 248 Q C -1.222 174.820 176.000 0.070 0.000 1.080 248 Q CA 0.638 56.487 55.803 0.078 0.000 0.906 248 Q CB 0.506 29.283 28.738 0.066 0.000 1.227 248 Q HN 0.470 nan 8.270 nan 0.000 0.409 249 D N 2.875 123.321 120.400 0.078 0.000 2.671 249 D HA 0.254 4.894 4.640 -0.001 0.000 0.273 249 D C -0.823 175.510 176.300 0.054 0.000 1.264 249 D CA -0.550 53.486 54.000 0.061 0.000 0.788 249 D CB 1.263 42.096 40.800 0.055 0.000 1.324 249 D HN 0.507 nan 8.370 nan 0.000 0.424 250 M N 1.487 121.109 119.600 0.037 0.000 2.146 250 M HA 0.351 4.831 4.480 -0.001 0.000 0.352 250 M C -0.041 176.262 176.300 0.005 0.000 1.343 250 M CA -0.072 55.238 55.300 0.017 0.000 1.115 250 M CB 0.017 32.630 32.600 0.021 0.000 1.657 250 M HN 0.241 nan 8.290 nan 0.000 0.471 251 I N 4.071 124.623 120.570 -0.030 0.000 2.297 251 I HA 0.150 4.320 4.170 -0.001 0.000 0.291 251 I C 0.656 176.776 176.117 0.005 0.000 1.033 251 I CA -0.092 61.198 61.300 -0.016 0.000 1.253 251 I CB 0.502 38.498 38.000 -0.006 0.000 1.396 251 I HN 0.677 nan 8.210 nan 0.000 0.476 252 N N 3.972 122.659 118.700 -0.021 0.000 2.336 252 N HA 0.286 5.026 4.740 -0.001 0.000 0.189 252 N C 0.546 175.969 175.510 -0.145 0.000 1.113 252 N CA -0.108 52.945 53.050 0.004 0.000 0.858 252 N CB 0.633 39.149 38.487 0.048 0.000 0.970 252 N HN 0.820 nan 8.380 nan 0.000 0.471 253 G N 0.405 108.856 108.800 -0.581 0.000 2.333 253 G HA2 0.250 4.209 3.960 -0.001 0.000 0.288 253 G HA3 0.250 4.209 3.960 -0.001 0.000 0.288 253 G C -1.867 172.416 174.900 -1.028 0.000 1.286 253 G CA -0.948 43.325 45.100 -1.380 0.000 0.865 253 G HN 0.119 nan 8.290 nan 0.000 0.506 254 I N -1.828 118.282 120.570 -0.768 0.000 2.530 254 I HA 0.839 5.009 4.170 -0.001 0.000 0.297 254 I C -0.314 175.725 176.117 -0.129 0.000 1.011 254 I CA -1.432 59.664 61.300 -0.340 0.000 1.107 254 I CB 2.093 39.938 38.000 -0.259 0.000 1.285 254 I HN 0.533 nan 8.210 nan 0.000 0.436 255 V N 5.223 125.128 119.914 -0.014 0.000 2.394 255 V HA 0.617 4.737 4.120 -0.001 0.000 0.282 255 V C 0.254 176.512 176.094 0.272 0.000 1.031 255 V CA 0.300 62.659 62.300 0.098 0.000 0.881 255 V CB 1.568 33.437 31.823 0.077 0.000 0.982 255 V HN 1.056 nan 8.190 nan 0.000 0.451 256 T N 3.826 118.580 114.554 0.333 0.000 2.942 256 T HA 0.873 5.223 4.350 -0.001 0.000 0.289 256 T C -0.708 174.344 174.700 0.587 0.000 1.044 256 T CA -0.493 61.838 62.100 0.384 0.000 1.023 256 T CB 1.850 71.046 68.868 0.546 0.000 1.123 256 T HN 1.168 nan 8.240 nan 0.000 0.512 257 W N 0.714 122.138 121.300 0.207 0.000 2.803 257 W HA 0.730 5.390 4.660 -0.001 0.000 0.424 257 W C -2.406 174.219 176.519 0.177 0.000 1.092 257 W CA -1.854 55.569 57.345 0.130 0.000 1.184 257 W CB 0.578 30.001 29.460 -0.061 0.000 1.470 257 W HN 0.810 nan 8.180 nan 0.000 0.598 258 F N 0.171 120.254 119.950 0.222 0.000 2.613 258 F HA 0.760 5.287 4.527 -0.001 0.000 0.310 258 F C -1.251 174.529 175.800 -0.033 0.000 1.085 258 F CA -1.129 56.868 58.000 -0.006 0.000 0.945 258 F CB 1.792 40.675 39.000 -0.196 0.000 1.298 258 F HN 0.176 nan 8.300 nan 0.000 0.455 259 D N 2.591 123.061 120.400 0.117 0.000 2.252 259 D HA 0.592 5.231 4.640 -0.001 0.000 0.245 259 D C -0.608 175.582 176.300 -0.184 0.000 1.009 259 D CA -0.175 53.750 54.000 -0.125 0.000 0.870 259 D CB 2.239 42.999 40.800 -0.067 0.000 1.251 259 D HN 0.389 nan 8.370 nan 0.000 0.460 260 I N 1.145 121.436 120.570 -0.466 0.000 2.693 260 I HA 0.520 4.689 4.170 -0.001 0.000 0.303 260 I C -0.401 175.513 176.117 -0.339 0.000 1.025 260 I CA -0.912 60.097 61.300 -0.485 0.000 1.086 260 I CB 1.733 39.210 38.000 -0.872 0.000 1.268 260 I HN 0.094 nan 8.210 nan 0.000 0.440 261 V N 4.837 124.559 119.914 -0.321 0.000 2.733 261 V HA 0.436 4.555 4.120 -0.001 0.000 0.306 261 V C -0.703 175.207 176.094 -0.306 0.000 1.084 261 V CA -0.685 61.509 62.300 -0.177 0.000 0.905 261 V CB 2.092 33.864 31.823 -0.086 0.000 1.010 261 V HN 0.394 nan 8.190 nan 0.000 0.424 262 F N 4.504 124.409 119.950 -0.074 0.000 2.397 262 F HA 0.602 5.129 4.527 -0.001 0.000 0.331 262 F C -1.833 173.855 175.800 -0.186 0.000 1.090 262 F CA -2.267 55.655 58.000 -0.130 0.000 1.065 262 F CB 1.163 40.124 39.000 -0.064 0.000 1.184 262 F HN 0.281 nan 8.300 nan 0.000 0.499 263 P HA 0.291 nan 4.420 nan 0.000 0.269 263 P C -1.233 176.025 177.300 -0.069 0.000 1.215 263 P CA -0.147 62.827 63.100 -0.211 0.000 0.780 263 P CB 0.793 32.230 31.700 -0.438 0.000 0.898 264 A N 2.744 125.553 122.820 -0.017 0.000 2.587 264 A HA 0.731 5.050 4.320 -0.001 0.000 0.293 264 A C -2.840 174.767 177.584 0.038 0.000 1.087 264 A CA -1.519 50.539 52.037 0.035 0.000 0.692 264 A CB 0.609 19.629 19.000 0.033 0.000 1.291 264 A HN 0.322 nan 8.150 nan 0.000 0.407 265 P HA 0.329 nan 4.420 nan 0.000 0.275 265 P C -0.767 176.550 177.300 0.029 0.000 1.227 265 P CA -0.276 62.852 63.100 0.046 0.000 0.781 265 P CB 0.431 32.164 31.700 0.055 0.000 0.906 266 K N 1.649 122.063 120.400 0.022 0.000 2.436 266 K HA 0.337 4.657 4.320 -0.001 0.000 0.282 266 K C 1.386 177.995 176.600 0.015 0.000 1.044 266 K CA 1.544 57.840 56.287 0.015 0.000 1.028 266 K CB -0.820 31.687 32.500 0.012 0.000 0.919 266 K HN 0.764 nan 8.250 nan 0.000 0.474 267 G N 3.144 111.952 108.800 0.012 0.000 2.278 267 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.210 267 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.210 267 G C -0.285 174.622 174.900 0.011 0.000 1.000 267 G CA -0.318 44.788 45.100 0.011 0.000 0.635 267 G HN 0.491 nan 8.290 nan 0.000 0.495 268 K N 0.993 121.402 120.400 0.015 0.000 2.213 268 K HA 0.500 4.819 4.320 -0.001 0.000 0.270 268 K C 0.405 177.014 176.600 0.015 0.000 1.002 268 K CA -0.769 55.526 56.287 0.015 0.000 0.868 268 K CB 1.534 34.045 32.500 0.019 0.000 1.093 268 K HN 0.234 nan 8.250 nan 0.000 0.454 269 R N 3.831 124.338 120.500 0.013 0.000 2.484 269 R HA 0.053 4.393 4.340 -0.001 0.000 0.293 269 R C -2.133 174.181 176.300 0.023 0.000 1.023 269 R CA -1.131 54.978 56.100 0.015 0.000 1.037 269 R CB 0.283 30.590 30.300 0.012 0.000 0.951 269 R HN 0.311 nan 8.270 nan 0.000 0.418 270 P HA -0.023 nan 4.420 nan 0.000 0.268 270 P C -0.681 176.664 177.300 0.076 0.000 1.204 270 P CA -0.178 62.955 63.100 0.055 0.000 0.768 270 P CB 0.642 32.374 31.700 0.053 0.000 0.842 271 V N 3.900 123.865 119.914 0.085 0.000 2.529 271 V HA 0.056 4.175 4.120 -0.001 0.000 0.292 271 V C 0.985 177.231 176.094 0.252 0.000 1.028 271 V CA 0.682 63.024 62.300 0.069 0.000 1.074 271 V CB -0.611 31.133 31.823 -0.132 0.000 0.958 271 V HN 0.743 nan 8.190 nan 0.000 0.481 272 E N 5.406 125.740 120.200 0.224 0.000 2.446 272 E HA 0.835 5.184 4.350 -0.001 0.000 0.276 272 E C -1.144 175.659 176.600 0.338 0.000 0.969 272 E CA -0.924 55.654 56.400 0.296 0.000 0.800 272 E CB 2.649 32.427 29.700 0.130 0.000 1.341 272 E HN 0.461 nan 8.360 nan 0.000 0.460 273 F N -1.019 119.000 119.950 0.115 0.000 2.686 273 F HA 0.746 5.273 4.527 -0.001 0.000 0.311 273 F C -1.380 174.423 175.800 0.005 0.000 1.128 273 F CA -0.846 57.190 58.000 0.060 0.000 0.946 273 F CB 1.925 40.980 39.000 0.091 0.000 1.336 273 F HN 0.498 nan 8.300 nan 0.000 0.457 274 S N -0.339 115.402 115.700 0.069 0.000 2.566 274 S HA 0.569 5.039 4.470 -0.001 0.000 0.298 274 S C 0.140 174.701 174.600 -0.065 0.000 1.083 274 S CA 0.109 58.237 58.200 -0.119 0.000 0.978 274 S CB 1.583 64.730 63.200 -0.088 0.000 1.073 274 S HN 1.232 nan 8.310 nan 0.000 0.491 275 T N 0.641 115.035 114.554 -0.268 0.000 3.092 275 T HA 0.389 4.739 4.350 -0.001 0.000 0.258 275 T C 0.867 175.332 174.700 -0.391 0.000 1.031 275 T CA 0.123 62.044 62.100 -0.299 0.000 0.925 275 T CB -0.294 68.195 68.868 -0.632 0.000 1.036 275 T HN 0.686 nan 8.240 nan 0.000 0.544 276 G N 2.264 110.636 108.800 -0.714 0.000 2.616 276 G HA2 0.459 4.418 3.960 -0.001 0.000 0.268 276 G HA3 0.459 4.418 3.960 -0.001 0.000 0.268 276 G C -1.409 172.948 174.900 -0.906 0.000 1.213 276 G CA -1.430 42.827 45.100 -1.404 0.000 0.926 276 G HN 0.049 nan 8.290 nan 0.000 0.523 277 P HA -0.058 nan 4.420 nan 0.000 0.222 277 P C 0.507 177.531 177.300 -0.461 0.000 1.147 277 P CA 1.194 63.929 63.100 -0.609 0.000 0.790 277 P CB -0.031 31.338 31.700 -0.551 0.000 0.780 278 H N -1.714 117.147 119.070 -0.348 0.000 2.537 278 H HA 0.656 5.212 4.556 -0.001 0.000 0.295 278 H C 0.403 175.631 175.328 -0.167 0.000 1.054 278 H CA -0.721 55.205 56.048 -0.204 0.000 1.156 278 H CB -0.450 29.217 29.762 -0.159 0.000 1.468 278 H HN 0.046 nan 8.280 nan 0.000 0.551 279 A N 1.201 123.951 122.820 -0.117 0.000 2.384 279 A HA 0.611 4.930 4.320 -0.001 0.000 0.312 279 A C -2.418 175.135 177.584 -0.051 0.000 1.113 279 A CA -1.986 50.011 52.037 -0.068 0.000 0.779 279 A CB 1.043 19.983 19.000 -0.100 0.000 1.307 279 A HN 0.092 nan 8.150 nan 0.000 0.436 280 P HA 0.068 nan 4.420 nan 0.000 0.269 280 P C -0.514 176.816 177.300 0.049 0.000 1.217 280 P CA 0.097 63.216 63.100 0.031 0.000 0.783 280 P CB 0.091 31.817 31.700 0.044 0.000 0.898 281 Y N 0.728 121.013 120.300 -0.026 0.000 2.805 281 Y HA 0.182 4.732 4.550 -0.001 0.000 0.337 281 Y C 0.615 176.521 175.900 0.011 0.000 1.252 281 Y CA 1.209 59.299 58.100 -0.016 0.000 1.515 281 Y CB 0.299 38.749 38.460 -0.017 0.000 1.305 281 Y HN 0.399 nan 8.280 nan 0.000 0.600 282 T N 4.834 118.944 114.554 -0.739 0.000 2.900 282 T HA 0.155 4.505 4.350 -0.001 0.000 0.303 282 T C 0.653 174.849 174.700 -0.840 0.000 1.142 282 T CA -0.251 61.538 62.100 -0.517 0.000 1.007 282 T CB 0.481 69.292 68.868 -0.095 0.000 1.156 282 T HN 0.870 nan 8.240 nan 0.000 0.490 283 H N 1.870 120.624 119.070 -0.527 0.000 2.518 283 H HA -0.035 4.521 4.556 -0.001 0.000 0.289 283 H C 0.959 176.171 175.328 -0.193 0.000 1.051 283 H CA 0.798 56.612 56.048 -0.389 0.000 1.280 283 H CB 0.021 29.548 29.762 -0.391 0.000 1.380 283 H HN 0.640 nan 8.280 nan 0.000 0.566 284 W N 2.314 123.397 121.300 -0.363 0.000 2.937 284 W HA 0.080 4.739 4.660 -0.001 0.000 0.245 284 W C 0.871 177.442 176.519 0.086 0.000 1.306 284 W CA 0.320 57.642 57.345 -0.039 0.000 1.470 284 W CB 0.067 29.481 29.460 -0.078 0.000 1.132 284 W HN 0.224 nan 8.180 nan 0.000 0.675 285 K N -0.326 120.103 120.400 0.047 0.000 2.179 285 K HA -0.320 3.999 4.320 -0.001 0.000 0.144 285 K C 0.040 176.657 176.600 0.027 0.000 1.469 285 K CA 1.500 57.769 56.287 -0.029 0.000 0.623 285 K CB -1.139 31.359 32.500 -0.004 0.000 0.552 285 K HN -0.020 nan 8.250 nan 0.000 0.958 286 Q N -0.472 119.336 119.800 0.014 0.000 2.496 286 Q HA 0.448 4.787 4.340 -0.001 0.000 0.286 286 Q C -1.448 174.568 176.000 0.027 0.000 1.103 286 Q CA -0.611 55.236 55.803 0.075 0.000 0.813 286 Q CB 2.381 31.142 28.738 0.039 0.000 1.444 286 Q HN 0.513 nan 8.270 nan 0.000 0.443 287 T N 0.387 114.987 114.554 0.077 0.000 2.821 287 T HA 0.585 4.935 4.350 -0.001 0.000 0.307 287 T C -0.063 174.466 174.700 -0.285 0.000 1.034 287 T CA -0.507 61.496 62.100 -0.162 0.000 0.953 287 T CB -0.136 68.620 68.868 -0.187 0.000 0.968 287 T HN 0.344 nan 8.240 nan 0.000 0.462 288 I N 3.189 123.518 120.570 -0.401 0.000 2.474 288 I HA 0.375 4.545 4.170 -0.001 0.000 0.287 288 I C -0.444 175.256 176.117 -0.695 0.000 1.048 288 I CA -0.499 60.547 61.300 -0.422 0.000 1.383 288 I CB 0.509 38.242 38.000 -0.446 0.000 1.412 288 I HN 0.502 nan 8.210 nan 0.000 0.531 289 F N 4.887 124.541 119.950 -0.492 0.000 2.482 289 F HA 0.459 4.985 4.527 -0.001 0.000 0.331 289 F C -0.269 175.291 175.800 -0.400 0.000 1.115 289 F CA -0.626 57.040 58.000 -0.556 0.000 0.955 289 F CB 1.094 39.628 39.000 -0.776 0.000 1.136 289 F HN 0.256 nan 8.300 nan 0.000 0.452 290 Y N 2.341 122.660 120.300 0.031 0.000 2.310 290 Y HA 0.392 4.942 4.550 -0.001 0.000 0.326 290 Y C 0.056 176.074 175.900 0.198 0.000 1.151 290 Y CA -0.907 57.198 58.100 0.008 0.000 1.195 290 Y CB 1.097 39.578 38.460 0.035 0.000 1.210 290 Y HN 0.437 nan 8.280 nan 0.000 0.483 291 F N 3.562 123.660 119.950 0.246 0.000 2.382 291 F HA 0.166 4.692 4.527 -0.001 0.000 0.331 291 F C -1.269 174.639 175.800 0.180 0.000 1.121 291 F CA -2.208 55.895 58.000 0.172 0.000 1.183 291 F CB 0.890 39.887 39.000 -0.005 0.000 1.207 291 F HN 0.446 nan 8.300 nan 0.000 0.555 292 P HA -0.068 nan 4.420 nan 0.000 0.222 292 P C -0.460 176.971 177.300 0.219 0.000 1.153 292 P CA 1.228 64.490 63.100 0.269 0.000 0.798 292 P CB 0.249 32.102 31.700 0.256 0.000 0.796 293 D N 0.852 121.419 120.400 0.279 0.000 2.193 293 D HA 0.124 4.764 4.640 -0.001 0.000 0.244 293 D C -0.502 175.910 176.300 0.188 0.000 1.064 293 D CA -0.246 53.875 54.000 0.201 0.000 0.845 293 D CB 1.153 42.066 40.800 0.190 0.000 1.148 293 D HN -0.080 nan 8.370 nan 0.000 0.464 294 D N 2.542 123.006 120.400 0.107 0.000 2.422 294 D HA 0.151 4.791 4.640 -0.001 0.000 0.227 294 D C 0.357 176.669 176.300 0.020 0.000 1.190 294 D CA -0.192 53.850 54.000 0.070 0.000 0.905 294 D CB 0.587 41.407 40.800 0.034 0.000 1.034 294 D HN 0.201 nan 8.370 nan 0.000 0.507 295 L N 2.034 123.231 121.223 -0.043 0.000 2.534 295 L HA 0.023 4.363 4.340 -0.001 0.000 0.271 295 L C 0.885 177.613 176.870 -0.238 0.000 1.178 295 L CA -0.015 54.652 54.840 -0.288 0.000 0.907 295 L CB 0.167 41.767 42.059 -0.766 0.000 1.164 295 L HN 0.156 nan 8.230 nan 0.000 0.482 296 D N 3.401 123.760 120.400 -0.068 0.000 2.317 296 D HA 0.478 5.117 4.640 -0.001 0.000 0.252 296 D C -0.527 175.905 176.300 0.219 0.000 1.174 296 D CA 0.034 54.074 54.000 0.067 0.000 0.866 296 D CB 1.257 42.128 40.800 0.118 0.000 1.127 296 D HN 0.562 nan 8.370 nan 0.000 0.467 297 A N 4.151 127.090 122.820 0.197 0.000 2.356 297 A HA 0.546 4.866 4.320 -0.001 0.000 0.310 297 A C -0.334 177.382 177.584 0.220 0.000 1.075 297 A CA -0.836 51.410 52.037 0.348 0.000 0.746 297 A CB 1.195 20.395 19.000 0.333 0.000 1.221 297 A HN 0.467 nan 8.150 nan 0.000 0.443 298 E N 0.926 121.251 120.200 0.207 0.000 2.250 298 E HA 0.373 4.722 4.350 -0.001 0.000 0.265 298 E C -0.205 176.466 176.600 0.118 0.000 1.033 298 E CA -0.498 55.979 56.400 0.128 0.000 0.888 298 E CB 0.595 30.349 29.700 0.090 0.000 1.151 298 E HN 0.603 nan 8.360 nan 0.000 0.412 299 T N 0.957 115.563 114.554 0.087 0.000 2.822 299 T HA 0.269 4.619 4.350 -0.001 0.000 0.288 299 T C 1.157 175.897 174.700 0.066 0.000 0.991 299 T CA 0.984 63.129 62.100 0.075 0.000 1.176 299 T CB -0.076 68.826 68.868 0.057 0.000 0.951 299 T HN 0.721 nan 8.240 nan 0.000 0.526 300 G N 3.236 112.079 108.800 0.073 0.000 2.213 300 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.236 300 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.236 300 G C -0.095 174.833 174.900 0.046 0.000 0.991 300 G CA -0.204 44.929 45.100 0.054 0.000 0.629 300 G HN 0.682 nan 8.290 nan 0.000 0.517 301 D N 0.300 120.736 120.400 0.060 0.000 2.361 301 D HA 0.550 5.190 4.640 -0.001 0.000 0.239 301 D C 0.494 176.814 176.300 0.034 0.000 1.200 301 D CA 1.195 55.186 54.000 -0.015 0.000 0.915 301 D CB 1.012 41.792 40.800 -0.033 0.000 1.170 301 D HN 0.185 nan 8.370 nan 0.000 0.444 302 T N -0.123 114.382 114.554 -0.082 0.000 2.952 302 T HA 0.527 4.876 4.350 -0.001 0.000 0.305 302 T C -0.985 173.821 174.700 0.176 0.000 1.064 302 T CA -0.694 61.453 62.100 0.078 0.000 1.008 302 T CB 0.374 69.260 68.868 0.030 0.000 1.078 302 T HN 0.214 nan 8.240 nan 0.000 0.459 303 I N 4.510 125.266 120.570 0.310 0.000 2.307 303 I HA 0.394 4.564 4.170 -0.001 0.000 0.289 303 I C 0.237 176.466 176.117 0.187 0.000 1.021 303 I CA -0.503 61.006 61.300 0.348 0.000 1.224 303 I CB 1.076 39.339 38.000 0.440 0.000 1.376 303 I HN 0.549 nan 8.210 nan 0.000 0.470 304 E N 4.651 124.887 120.200 0.060 0.000 2.199 304 E HA 0.763 5.113 4.350 -0.001 0.000 0.269 304 E C 0.021 176.436 176.600 -0.309 0.000 0.899 304 E CA -0.587 55.727 56.400 -0.143 0.000 0.772 304 E CB 2.700 32.342 29.700 -0.097 0.000 1.155 304 E HN 0.800 nan 8.360 nan 0.000 0.408 305 G N 1.927 110.273 108.800 -0.758 0.000 2.435 305 G HA2 0.229 4.189 3.960 -0.001 0.000 0.228 305 G HA3 0.229 4.189 3.960 -0.001 0.000 0.228 305 G C -1.471 172.943 174.900 -0.810 0.000 1.198 305 G CA -0.576 44.140 45.100 -0.641 0.000 0.948 305 G HN 0.441 nan 8.290 nan 0.000 0.487 306 E N -1.004 119.028 120.200 -0.279 0.000 2.343 306 E HA 0.626 4.975 4.350 -0.001 0.000 0.278 306 E C -1.847 174.987 176.600 0.390 0.000 0.910 306 E CA -0.704 55.756 56.400 0.099 0.000 0.757 306 E CB 2.713 32.425 29.700 0.020 0.000 1.218 306 E HN 0.569 nan 8.360 nan 0.000 0.435 307 L N 4.623 126.060 121.223 0.357 0.000 2.385 307 L HA 0.667 5.006 4.340 -0.001 0.000 0.273 307 L C -1.412 175.474 176.870 0.028 0.000 0.990 307 L CA -0.821 54.121 54.840 0.171 0.000 0.821 307 L CB 1.661 43.782 42.059 0.103 0.000 1.279 307 L HN 0.437 nan 8.230 nan 0.000 0.412 308 V N 2.714 122.587 119.914 -0.068 0.000 2.604 308 V HA 0.697 4.817 4.120 -0.001 0.000 0.305 308 V C -1.115 174.807 176.094 -0.286 0.000 1.043 308 V CA -0.575 61.618 62.300 -0.178 0.000 0.888 308 V CB 1.395 33.177 31.823 -0.069 0.000 0.995 308 V HN 0.946 nan 8.190 nan 0.000 0.429 309 C N 5.883 124.872 119.300 -0.519 0.000 2.397 309 C HA 0.915 5.375 4.460 -0.001 0.000 0.325 309 C C -0.112 174.756 174.990 -0.204 0.000 1.201 309 C CA 0.600 59.383 59.018 -0.393 0.000 1.377 309 C CB 0.511 27.871 27.740 -0.633 0.000 2.038 309 C HN 1.521 nan 8.230 nan 0.000 0.457 310 S N 6.276 121.947 115.700 -0.048 0.000 2.548 310 S HA 0.777 5.246 4.470 -0.001 0.000 0.276 310 S C -3.230 171.401 174.600 0.052 0.000 1.129 310 S CA -1.064 57.142 58.200 0.010 0.000 0.931 310 S CB 1.907 65.107 63.200 0.000 0.000 1.068 310 S HN 0.596 nan 8.310 nan 0.000 0.480 311 P HA 0.147 nan 4.420 nan 0.000 0.267 311 P C -0.512 176.824 177.300 0.060 0.000 1.200 311 P CA -0.237 62.909 63.100 0.077 0.000 0.772 311 P CB 0.365 32.105 31.700 0.066 0.000 0.855 312 N N 1.650 120.389 118.700 0.066 0.000 2.529 312 N HA -0.027 4.713 4.740 -0.001 0.000 0.278 312 N C 1.175 176.708 175.510 0.040 0.000 1.146 312 N CA -0.055 53.024 53.050 0.048 0.000 0.980 312 N CB 0.803 39.321 38.487 0.052 0.000 1.124 312 N HN 0.342 nan 8.380 nan 0.000 0.458 313 E N 3.069 123.285 120.200 0.028 0.000 2.049 313 E HA -0.249 4.101 4.350 -0.001 0.000 0.198 313 E C 1.554 178.169 176.600 0.025 0.000 1.007 313 E CA 2.148 58.562 56.400 0.023 0.000 0.809 313 E CB -0.011 29.698 29.700 0.016 0.000 0.749 313 E HN 0.762 nan 8.360 nan 0.000 0.450 314 K N -1.054 119.363 120.400 0.028 0.000 2.217 314 K HA -0.088 4.232 4.320 -0.001 0.000 0.202 314 K C 0.298 176.921 176.600 0.038 0.000 1.051 314 K CA 1.248 57.553 56.287 0.030 0.000 0.952 314 K CB 0.037 32.556 32.500 0.031 0.000 0.736 314 K HN -0.006 nan 8.250 nan 0.000 0.453 315 N N 0.926 119.654 118.700 0.048 0.000 2.664 315 N HA 0.052 4.791 4.740 -0.001 0.000 0.268 315 N C -1.078 174.469 175.510 0.063 0.000 1.222 315 N CA -0.629 52.455 53.050 0.055 0.000 0.805 315 N CB 0.861 39.392 38.487 0.072 0.000 1.399 315 N HN 0.279 nan 8.380 nan 0.000 0.547 316 N N 1.680 120.410 118.700 0.049 0.000 2.635 316 N HA -0.103 4.636 4.740 -0.001 0.000 0.191 316 N C 0.804 176.350 175.510 0.060 0.000 1.155 316 N CA 0.737 53.817 53.050 0.051 0.000 0.927 316 N CB 0.174 38.681 38.487 0.033 0.000 0.976 316 N HN 0.306 nan 8.380 nan 0.000 0.448 317 R N 0.051 120.588 120.500 0.062 0.000 2.246 317 R HA 0.132 4.472 4.340 -0.001 0.000 0.199 317 R C -0.448 175.929 176.300 0.128 0.000 0.984 317 R CA 0.206 56.338 56.100 0.054 0.000 1.015 317 R CB -0.413 29.896 30.300 0.016 0.000 0.930 317 R HN 0.377 nan 8.270 nan 0.000 0.475 318 D N 0.722 121.227 120.400 0.174 0.000 2.313 318 D HA 0.259 4.898 4.640 -0.001 0.000 0.247 318 D C -0.035 176.405 176.300 0.233 0.000 1.094 318 D CA -0.004 54.152 54.000 0.261 0.000 0.925 318 D CB 1.265 42.183 40.800 0.197 0.000 1.188 318 D HN -0.148 nan 8.370 nan 0.000 0.430 319 L N 2.180 123.557 121.223 0.255 0.000 2.319 319 L HA 0.331 4.670 4.340 -0.001 0.000 0.281 319 L C -0.297 176.639 176.870 0.109 0.000 1.005 319 L CA -0.846 54.109 54.840 0.191 0.000 0.828 319 L CB 1.140 43.357 42.059 0.263 0.000 1.227 319 L HN 0.099 nan 8.230 nan 0.000 0.415 320 N N 4.100 122.847 118.700 0.078 0.000 2.401 320 N HA 0.325 5.065 4.740 -0.001 0.000 0.255 320 N C -0.690 174.848 175.510 0.048 0.000 1.110 320 N CA -0.065 53.016 53.050 0.052 0.000 0.949 320 N CB 0.680 39.184 38.487 0.029 0.000 1.110 320 N HN 0.317 nan 8.380 nan 0.000 0.490 321 I N 1.717 122.335 120.570 0.081 0.000 2.404 321 I HA 0.367 4.536 4.170 -0.001 0.000 0.293 321 I C 0.256 176.444 176.117 0.119 0.000 0.992 321 I CA -0.590 60.733 61.300 0.039 0.000 1.149 321 I CB 1.296 39.283 38.000 -0.022 0.000 1.315 321 I HN 0.368 nan 8.210 nan 0.000 0.446 322 K N 6.461 126.897 120.400 0.060 0.000 2.316 322 K HA 0.763 5.083 4.320 -0.001 0.000 0.251 322 K C -1.542 175.133 176.600 0.126 0.000 0.934 322 K CA -0.610 55.770 56.287 0.154 0.000 0.802 322 K CB 2.345 34.900 32.500 0.092 0.000 1.171 322 K HN 0.522 nan 8.250 nan 0.000 0.426 323 I N 2.531 123.251 120.570 0.250 0.000 2.499 323 I HA 0.216 4.386 4.170 -0.001 0.000 0.288 323 I C -0.808 175.508 176.117 0.332 0.000 1.048 323 I CA -0.638 60.813 61.300 0.252 0.000 1.062 323 I CB 2.260 40.383 38.000 0.205 0.000 1.238 323 I HN 0.588 nan 8.210 nan 0.000 0.426 324 S N 5.644 121.516 115.700 0.288 0.000 2.500 324 S HA 0.844 5.313 4.470 -0.001 0.000 0.301 324 S C -0.969 173.767 174.600 0.226 0.000 1.092 324 S CA -0.770 57.543 58.200 0.189 0.000 1.030 324 S CB 1.603 64.841 63.200 0.063 0.000 1.031 324 S HN 0.631 nan 8.310 nan 0.000 0.483 325 Y N -0.933 119.332 120.300 -0.058 0.000 2.609 325 Y HA 0.739 5.288 4.550 -0.001 0.000 0.336 325 Y C -1.280 174.568 175.900 -0.087 0.000 1.129 325 Y CA -1.201 56.836 58.100 -0.105 0.000 1.040 325 Y CB 1.468 39.845 38.460 -0.137 0.000 1.310 325 Y HN 0.729 nan 8.280 nan 0.000 0.460 326 K N 2.787 123.183 120.400 -0.006 0.000 2.463 326 K HA 0.449 4.769 4.320 -0.001 0.000 0.255 326 K C -2.346 174.364 176.600 0.183 0.000 0.942 326 K CA -0.711 55.571 56.287 -0.008 0.000 0.814 326 K CB 1.337 33.808 32.500 -0.048 0.000 1.122 326 K HN 0.727 nan 8.250 nan 0.000 0.425 327 F N 4.135 124.128 119.950 0.070 0.000 2.361 327 F HA 0.332 4.859 4.527 -0.001 0.000 0.364 327 F C -0.628 175.204 175.800 0.054 0.000 1.120 327 F CA -0.418 57.647 58.000 0.108 0.000 1.102 327 F CB 0.994 40.095 39.000 0.168 0.000 1.183 327 F HN 0.494 nan 8.300 nan 0.000 0.476 328 E N 3.577 123.607 120.200 -0.283 0.000 2.151 328 E HA 0.230 4.579 4.350 -0.001 0.000 0.275 328 E C -0.955 175.307 176.600 -0.563 0.000 0.936 328 E CA -0.752 55.446 56.400 -0.337 0.000 0.777 328 E CB 1.671 31.272 29.700 -0.165 0.000 1.108 328 E HN 0.507 nan 8.360 nan 0.000 0.401 329 S N 2.863 118.263 115.700 -0.500 0.000 2.422 329 S HA 0.118 4.588 4.470 -0.001 0.000 0.298 329 S C 0.504 174.994 174.600 -0.184 0.000 1.118 329 S CA -0.782 57.179 58.200 -0.400 0.000 1.083 329 S CB 0.227 63.262 63.200 -0.275 0.000 0.971 329 S HN 0.580 nan 8.310 nan 0.000 0.478 330 N N 3.864 122.481 118.700 -0.138 0.000 2.230 330 N HA 0.104 4.844 4.740 -0.001 0.000 0.202 330 N C 0.528 176.014 175.510 -0.038 0.000 1.119 330 N CA -0.196 52.812 53.050 -0.071 0.000 0.851 330 N CB 0.232 38.686 38.487 -0.055 0.000 0.990 330 N HN 0.539 nan 8.380 nan 0.000 0.497 331 G N 1.391 110.172 108.800 -0.033 0.000 3.161 331 G HA2 0.454 4.413 3.960 -0.001 0.000 0.328 331 G HA3 0.454 4.413 3.960 -0.001 0.000 0.328 331 G C 0.909 175.816 174.900 0.011 0.000 1.037 331 G CA -0.421 44.680 45.100 0.002 0.000 1.416 331 G HN 0.014 nan 8.290 nan 0.000 0.486 332 I N 1.354 121.928 120.570 0.007 0.000 4.740 332 I HA -0.330 3.840 4.170 -0.001 0.000 0.046 332 I C 1.032 177.156 176.117 0.013 0.000 0.628 332 I CA 1.965 63.272 61.300 0.011 0.000 0.634 332 I CB -1.366 36.645 38.000 0.019 0.000 0.604 332 I HN 0.415 nan 8.210 nan 0.000 0.157 333 D N 2.011 122.426 120.400 0.025 0.000 2.982 333 D HA 0.345 4.985 4.640 -0.001 0.000 0.238 333 D C 1.545 177.861 176.300 0.027 0.000 1.168 333 D CA 0.752 54.771 54.000 0.032 0.000 0.947 333 D CB -0.117 40.712 40.800 0.049 0.000 1.147 333 D HN 0.605 nan 8.370 nan 0.000 0.450 334 G N 1.211 110.012 108.800 0.003 0.000 2.701 334 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.215 334 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.215 334 G C 1.464 176.357 174.900 -0.011 0.000 1.297 334 G CA 0.655 45.741 45.100 -0.024 0.000 0.807 334 G HN 0.310 nan 8.290 nan 0.000 0.608 335 N N 0.988 119.686 118.700 -0.003 0.000 2.205 335 N HA -0.124 4.616 4.740 -0.001 0.000 0.186 335 N C 2.430 177.959 175.510 0.031 0.000 1.015 335 N CA 1.776 54.830 53.050 0.007 0.000 0.862 335 N CB -0.143 38.346 38.487 0.003 0.000 0.986 335 N HN 0.453 nan 8.380 nan 0.000 0.429 336 S N 0.249 115.973 115.700 0.041 0.000 2.423 336 S HA -0.006 4.463 4.470 -0.001 0.000 0.231 336 S C 1.683 176.339 174.600 0.092 0.000 1.014 336 S CA 0.613 58.847 58.200 0.057 0.000 0.965 336 S CB -0.043 63.188 63.200 0.052 0.000 0.785 336 S HN 0.293 nan 8.310 nan 0.000 0.495 337 R N 1.838 122.413 120.500 0.124 0.000 2.237 337 R HA 0.193 4.533 4.340 -0.001 0.000 0.195 337 R C 0.458 176.948 176.300 0.316 0.000 0.956 337 R CA 0.497 56.737 56.100 0.233 0.000 1.029 337 R CB -0.008 30.468 30.300 0.294 0.000 0.972 337 R HN 0.520 nan 8.270 nan 0.000 0.493 338 S N 1.974 117.771 115.700 0.161 0.000 2.525 338 S HA 0.172 4.642 4.470 -0.001 0.000 0.285 338 S C 0.004 174.704 174.600 0.166 0.000 1.283 338 S CA -0.344 57.935 58.200 0.133 0.000 1.072 338 S CB 0.832 64.037 63.200 0.008 0.000 0.867 338 S HN 0.074 nan 8.310 nan 0.000 0.492 339 R N 1.845 122.485 120.500 0.234 0.000 2.673 339 R HA 0.527 4.866 4.340 -0.001 0.000 0.281 339 R C -0.853 175.440 176.300 -0.012 0.000 0.991 339 R CA -0.825 55.347 56.100 0.120 0.000 0.896 339 R CB 1.925 32.321 30.300 0.160 0.000 1.201 339 R HN 0.596 nan 8.270 nan 0.000 0.457 340 K N 2.294 122.620 120.400 -0.124 0.000 2.324 340 K HA 0.473 4.793 4.320 -0.001 0.000 0.253 340 K C -0.984 175.387 176.600 -0.381 0.000 0.932 340 K CA -0.423 55.699 56.287 -0.275 0.000 0.799 340 K CB 1.606 34.005 32.500 -0.169 0.000 1.154 340 K HN 0.629 nan 8.250 nan 0.000 0.425 341 N N 1.596 119.878 118.700 -0.698 0.000 3.020 341 N HA 0.320 5.059 4.740 -0.001 0.000 0.248 341 N C -1.582 173.703 175.510 -0.374 0.000 1.480 341 N CA -0.352 52.395 53.050 -0.504 0.000 0.874 341 N CB 1.828 40.078 38.487 -0.394 0.000 1.433 341 N HN 0.537 nan 8.380 nan 0.000 0.530 342 E N -0.515 119.632 120.200 -0.087 0.000 2.367 342 E HA 0.683 5.033 4.350 -0.001 0.000 0.273 342 E C -0.908 175.787 176.600 0.159 0.000 0.903 342 E CA -1.121 55.311 56.400 0.053 0.000 0.764 342 E CB 2.477 32.182 29.700 0.009 0.000 1.252 342 E HN 0.568 nan 8.360 nan 0.000 0.446 343 G N 0.433 109.379 108.800 0.244 0.000 2.739 343 G HA2 0.388 4.348 3.960 -0.001 0.000 0.292 343 G HA3 0.388 4.348 3.960 -0.001 0.000 0.292 343 G C -1.266 173.708 174.900 0.123 0.000 1.444 343 G CA -0.380 44.852 45.100 0.220 0.000 1.144 343 G HN 0.253 nan 8.290 nan 0.000 0.550 344 S N 0.505 116.151 115.700 -0.090 0.000 2.525 344 S HA 0.836 5.306 4.470 -0.001 0.000 0.290 344 S C -1.150 173.354 174.600 -0.159 0.000 1.152 344 S CA -0.517 57.672 58.200 -0.019 0.000 1.072 344 S CB 0.574 63.746 63.200 -0.046 0.000 1.027 344 S HN 0.393 nan 8.310 nan 0.000 0.500 345 Y N 2.182 122.564 120.300 0.138 0.000 2.545 345 Y HA 0.679 5.228 4.550 -0.001 0.000 0.348 345 Y C -0.557 175.367 175.900 0.040 0.000 1.002 345 Y CA -1.067 57.120 58.100 0.145 0.000 1.039 345 Y CB 1.600 40.204 38.460 0.240 0.000 1.271 345 Y HN 0.563 nan 8.280 nan 0.000 0.467 346 L N 3.178 124.470 121.223 0.116 0.000 2.381 346 L HA 0.618 4.957 4.340 -0.001 0.000 0.274 346 L C -1.379 175.444 176.870 -0.079 0.000 0.988 346 L CA -0.696 54.123 54.840 -0.035 0.000 0.824 346 L CB 1.411 43.348 42.059 -0.202 0.000 1.263 346 L HN 0.674 nan 8.230 nan 0.000 0.410 347 M N 6.303 125.881 119.600 -0.036 0.000 2.084 347 M HA 0.401 4.881 4.480 -0.001 0.000 0.351 347 M C -0.975 175.454 176.300 0.215 0.000 1.240 347 M CA -0.288 54.957 55.300 -0.092 0.000 1.083 347 M CB 0.424 32.798 32.600 -0.375 0.000 1.593 347 M HN 0.831 nan 8.290 nan 0.000 0.463 348 H N 0.000 119.144 119.070 0.123 0.000 2.539 348 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 348 H CA 0.000 56.211 56.048 0.272 0.000 1.023 348 H CB 0.000 29.860 29.762 0.163 0.000 1.292 348 H HN 0.000 nan 8.280 nan 0.000 0.496