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 3c39_1_B DATA FIRST_RESID 2 DATA SEQUENCE LSNKLTLDKL DVKGKRVVMR VDFNVPMKNN QITNNQRIKA AVPSIKFCLD DATA SEQUENCE NGAKSVVLMS HLGRPDGVPM PDKYSLEPVA VELKSLLGKD VLFLKDXXXX DATA SEQUENCE XXEKACANPA AGSVILLENL RFHVEEEGKG KDASGNKVKA EPAKIEAFRA DATA SEQUENCE SLSKLGDVYV NDAFGTAHRA HSSMVGVNLP QKAGGFLMKK ELNYFAKALE DATA SEQUENCE SPERPFLAIL GGAKVADKIQ LINNMLDKVN EMIIGGGMAF TFLKVLNNME DATA SEQUENCE IGTSLFDEEG AKIVKDLMSK AEKNGVKITL PVDFVTADKF DENAKTGQAT DATA SEQUENCE VASGIPAGWM GLDCGPESSK KYAEAVTRAK QIVWNGPVGV FEWEAFARGT DATA SEQUENCE KALMDEVVKA TSRGCITIIG GXXXXXXXXX XXXXDKVSHV STGGGASLEL DATA SEQUENCE LEGKVLPGVD ALSNI 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.876 176.870 0.010 0.000 1.165 2 L CA 0.000 54.855 54.840 0.026 0.000 0.813 2 L CB 0.000 42.076 42.059 0.029 0.000 0.961 3 S N 0.718 116.420 115.700 0.003 0.000 2.507 3 S HA -0.069 4.399 4.470 -0.004 0.000 0.235 3 S C 0.801 175.401 174.600 0.000 0.000 0.988 3 S CA 1.160 59.357 58.200 -0.004 0.000 0.944 3 S CB -0.617 62.577 63.200 -0.009 0.000 0.762 3 S HN 0.680 nan 8.310 nan 0.000 0.526 4 N N 0.472 119.176 118.700 0.006 0.000 2.234 4 N HA 0.187 4.924 4.740 -0.004 0.000 0.227 4 N C -0.562 174.954 175.510 0.010 0.000 1.151 4 N CA -0.338 52.716 53.050 0.007 0.000 0.865 4 N CB 0.247 38.738 38.487 0.008 0.000 1.066 4 N HN 0.079 nan 8.380 nan 0.000 0.515 5 K N 0.635 121.041 120.400 0.010 0.000 2.267 5 K HA 0.322 4.640 4.320 -0.004 0.000 0.246 5 K C -0.245 176.357 176.600 0.004 0.000 0.954 5 K CA -0.820 55.474 56.287 0.012 0.000 0.824 5 K CB 2.375 34.887 32.500 0.019 0.000 1.167 5 K HN 0.068 nan 8.250 nan 0.000 0.431 6 L N 2.698 123.923 121.223 0.005 0.000 2.499 6 L HA 0.056 4.394 4.340 -0.004 0.000 0.273 6 L C 0.077 176.930 176.870 -0.028 0.000 1.195 6 L CA 0.818 55.655 54.840 -0.005 0.000 0.882 6 L CB 0.337 42.398 42.059 0.004 0.000 1.133 6 L HN 0.771 nan 8.230 nan 0.000 0.483 7 T N 1.475 116.000 114.554 -0.049 0.000 2.924 7 T HA 0.230 4.578 4.350 -0.004 0.000 0.291 7 T C 0.771 175.366 174.700 -0.174 0.000 1.045 7 T CA -0.934 61.102 62.100 -0.107 0.000 1.015 7 T CB 1.775 70.597 68.868 -0.076 0.000 1.103 7 T HN 0.451 nan 8.240 nan 0.000 0.496 8 L N 1.522 122.524 121.223 -0.368 0.000 2.129 8 L HA -0.108 4.229 4.340 -0.004 0.000 0.212 8 L C 2.109 178.733 176.870 -0.410 0.000 1.087 8 L CA 2.215 56.750 54.840 -0.508 0.000 0.757 8 L CB -1.096 40.343 42.059 -1.034 0.000 0.896 8 L HN 0.900 nan 8.230 nan 0.000 0.434 9 D N -1.279 118.925 120.400 -0.327 0.000 2.310 9 D HA -0.221 4.417 4.640 -0.004 0.000 0.212 9 D C 1.398 177.748 176.300 0.083 0.000 0.965 9 D CA 0.990 54.958 54.000 -0.054 0.000 0.879 9 D CB -0.128 40.748 40.800 0.126 0.000 0.921 9 D HN 0.405 nan 8.370 nan 0.000 0.510 10 K N -0.523 119.894 120.400 0.028 0.000 2.374 10 K HA 0.205 4.523 4.320 -0.004 0.000 0.202 10 K C 0.047 176.676 176.600 0.048 0.000 1.040 10 K CA -0.542 55.775 56.287 0.049 0.000 1.085 10 K CB 0.934 33.448 32.500 0.024 0.000 0.873 10 K HN -0.011 nan 8.250 nan 0.000 0.539 11 L N 1.852 123.104 121.223 0.048 0.000 2.305 11 L HA 0.235 4.573 4.340 -0.004 0.000 0.281 11 L C -0.632 176.286 176.870 0.080 0.000 1.085 11 L CA -0.266 54.599 54.840 0.043 0.000 0.813 11 L CB 0.888 42.954 42.059 0.012 0.000 1.157 11 L HN -0.056 nan 8.230 nan 0.000 0.436 12 D N 3.364 123.796 120.400 0.054 0.000 2.336 12 D HA 0.204 4.841 4.640 -0.004 0.000 0.249 12 D C 0.628 176.952 176.300 0.040 0.000 1.213 12 D CA 0.110 54.138 54.000 0.048 0.000 0.870 12 D CB 0.967 41.786 40.800 0.032 0.000 1.076 12 D HN 0.403 nan 8.370 nan 0.000 0.483 13 V N 1.603 121.542 119.914 0.042 0.000 3.556 13 V HA 0.285 4.403 4.120 -0.004 0.000 0.287 13 V C 0.942 177.037 176.094 0.002 0.000 1.422 13 V CA -0.503 61.813 62.300 0.027 0.000 1.038 13 V CB -0.574 31.275 31.823 0.043 0.000 0.850 13 V HN 0.328 nan 8.190 nan 0.000 0.437 14 K N 2.093 122.489 120.400 -0.006 0.000 2.453 14 K HA 0.293 4.611 4.320 -0.004 0.000 0.280 14 K C 1.273 177.868 176.600 -0.009 0.000 1.045 14 K CA 1.132 57.408 56.287 -0.018 0.000 1.059 14 K CB -0.045 32.443 32.500 -0.020 0.000 0.901 14 K HN 0.901 nan 8.250 nan 0.000 0.475 15 G N 3.452 112.245 108.800 -0.011 0.000 2.168 15 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.257 15 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.257 15 G C -0.394 174.505 174.900 -0.002 0.000 0.997 15 G CA 0.307 45.404 45.100 -0.006 0.000 0.708 15 G HN 0.541 nan 8.290 nan 0.000 0.520 16 K N -0.058 120.343 120.400 0.001 0.000 2.203 16 K HA 0.504 4.821 4.320 -0.004 0.000 0.251 16 K C 0.465 177.068 176.600 0.005 0.000 0.944 16 K CA -0.972 55.318 56.287 0.005 0.000 0.829 16 K CB 1.461 33.967 32.500 0.011 0.000 1.125 16 K HN 0.283 nan 8.250 nan 0.000 0.430 17 R N 0.882 121.386 120.500 0.006 0.000 2.347 17 R HA 0.247 4.584 4.340 -0.004 0.000 0.304 17 R C -0.172 176.135 176.300 0.011 0.000 1.072 17 R CA -0.419 55.685 56.100 0.007 0.000 0.980 17 R CB 0.532 30.834 30.300 0.003 0.000 0.986 17 R HN 0.210 nan 8.270 nan 0.000 0.448 18 V N 4.672 124.593 119.914 0.011 0.000 2.427 18 V HA 0.270 4.388 4.120 -0.004 0.000 0.286 18 V C 0.130 176.229 176.094 0.008 0.000 1.034 18 V CA -0.741 61.566 62.300 0.010 0.000 0.893 18 V CB 1.680 33.506 31.823 0.005 0.000 0.982 18 V HN 0.528 nan 8.190 nan 0.000 0.452 19 V N 3.087 123.014 119.914 0.021 0.000 2.459 19 V HA 0.728 4.846 4.120 -0.004 0.000 0.295 19 V C -0.411 175.656 176.094 -0.044 0.000 1.029 19 V CA -0.651 61.662 62.300 0.022 0.000 0.874 19 V CB 1.627 33.502 31.823 0.086 0.000 0.985 19 V HN 0.891 nan 8.190 nan 0.000 0.438 20 M N 4.555 124.096 119.600 -0.098 0.000 2.165 20 M HA 0.522 5.000 4.480 -0.004 0.000 0.283 20 M C -0.816 175.364 176.300 -0.201 0.000 0.978 20 M CA -0.624 54.547 55.300 -0.215 0.000 0.948 20 M CB 1.780 34.288 32.600 -0.154 0.000 1.599 20 M HN 0.782 nan 8.290 nan 0.000 0.450 21 R N 3.581 123.925 120.500 -0.260 0.000 2.298 21 R HA 0.585 4.923 4.340 -0.004 0.000 0.310 21 R C -1.130 175.048 176.300 -0.203 0.000 1.068 21 R CA 0.005 56.014 56.100 -0.151 0.000 0.957 21 R CB 0.671 30.953 30.300 -0.030 0.000 1.003 21 R HN 0.635 nan 8.270 nan 0.000 0.454 22 V N -0.123 119.627 119.914 -0.273 0.000 3.074 22 V HA 0.475 4.592 4.120 -0.004 0.000 0.314 22 V C -0.386 175.560 176.094 -0.247 0.000 1.117 22 V CA -1.111 60.976 62.300 -0.355 0.000 1.014 22 V CB 2.309 33.605 31.823 -0.879 0.000 1.057 22 V HN 0.572 nan 8.190 nan 0.000 0.438 23 D N 1.197 121.543 120.400 -0.091 0.000 2.473 23 D HA 0.381 5.019 4.640 -0.004 0.000 0.226 23 D C -0.381 176.031 176.300 0.188 0.000 1.089 23 D CA -0.300 53.718 54.000 0.031 0.000 0.883 23 D CB 0.536 41.404 40.800 0.113 0.000 1.029 23 D HN 0.623 nan 8.370 nan 0.000 0.517 24 F N 2.312 122.227 119.950 -0.057 0.000 2.837 24 F HA 0.117 4.638 4.527 -0.010 0.000 0.298 24 F C 1.141 176.873 175.800 -0.112 0.000 1.161 24 F CA -0.788 57.180 58.000 -0.053 0.000 1.353 24 F CB 0.327 39.312 39.000 -0.025 0.000 0.951 24 F HN 0.157 nan 8.300 nan 0.000 0.508 25 N N 2.379 121.069 118.700 -0.016 0.000 2.895 25 N HA 0.102 4.839 4.740 -0.004 0.000 0.277 25 N C -0.581 174.921 175.510 -0.013 0.000 1.185 25 N CA -0.031 52.931 53.050 -0.147 0.000 1.106 25 N CB 0.105 38.324 38.487 -0.447 0.000 1.422 25 N HN 0.095 nan 8.380 nan 0.000 0.521 26 V N 1.033 120.955 119.914 0.013 0.000 2.617 26 V HA 0.729 4.847 4.120 -0.004 0.000 0.298 26 V C -2.086 174.025 176.094 0.028 0.000 1.048 26 V CA -2.191 60.120 62.300 0.018 0.000 0.964 26 V CB 1.119 32.936 31.823 -0.010 0.000 1.004 26 V HN 0.329 nan 8.190 nan 0.000 0.466 27 P HA 0.296 nan 4.420 nan 0.000 0.268 27 P C -0.817 176.499 177.300 0.027 0.000 1.205 27 P CA 0.064 63.185 63.100 0.034 0.000 0.771 27 P CB 0.652 32.366 31.700 0.023 0.000 0.858 28 M N 1.563 121.187 119.600 0.040 0.000 2.619 28 M HA 0.413 4.891 4.480 -0.004 0.000 0.297 28 M C -0.185 176.130 176.300 0.024 0.000 1.229 28 M CA -0.656 54.662 55.300 0.030 0.000 0.860 28 M CB 2.930 35.558 32.600 0.047 0.000 1.741 28 M HN 0.288 nan 8.290 nan 0.000 0.462 29 K N 2.521 122.927 120.400 0.010 0.000 2.664 29 K HA 0.350 4.667 4.320 -0.004 0.000 0.234 29 K C -0.586 176.011 176.600 -0.005 0.000 0.980 29 K CA -0.027 56.263 56.287 0.005 0.000 0.996 29 K CB 0.753 33.254 32.500 0.002 0.000 1.190 29 K HN 0.922 nan 8.250 nan 0.000 0.479 30 N N 1.797 120.491 118.700 -0.011 0.000 1.290 30 N HA -0.249 4.489 4.740 -0.004 0.000 0.157 30 N C -0.394 175.102 175.510 -0.025 0.000 0.880 30 N CA 0.263 53.299 53.050 -0.023 0.000 1.001 30 N CB -0.935 37.541 38.487 -0.020 0.000 1.277 30 N HN 0.635 nan 8.380 nan 0.000 0.532 31 N N 1.997 120.682 118.700 -0.024 0.000 2.320 31 N HA 0.076 4.813 4.740 -0.004 0.000 0.237 31 N C -0.725 174.772 175.510 -0.022 0.000 1.129 31 N CA 0.276 53.314 53.050 -0.019 0.000 0.854 31 N CB 0.342 38.816 38.487 -0.021 0.000 1.083 31 N HN 0.278 nan 8.380 nan 0.000 0.504 32 Q N 0.920 120.710 119.800 -0.018 0.000 2.314 32 Q HA 0.394 4.732 4.340 -0.004 0.000 0.259 32 Q C -0.203 175.787 176.000 -0.017 0.000 0.951 32 Q CA -0.460 55.330 55.803 -0.021 0.000 0.909 32 Q CB 1.972 30.699 28.738 -0.019 0.000 1.236 32 Q HN 0.224 nan 8.270 nan 0.000 0.444 33 I N 2.453 123.007 120.570 -0.027 0.000 2.517 33 I HA -0.022 4.145 4.170 -0.004 0.000 0.285 33 I C 1.538 177.642 176.117 -0.022 0.000 1.106 33 I CA 0.188 61.471 61.300 -0.027 0.000 1.402 33 I CB 0.849 38.820 38.000 -0.048 0.000 1.399 33 I HN 0.758 nan 8.210 nan 0.000 0.535 34 T N 0.967 115.513 114.554 -0.013 0.000 3.037 34 T HA 0.068 4.415 4.350 -0.004 0.000 0.252 34 T C 0.661 175.353 174.700 -0.012 0.000 1.073 34 T CA 0.075 62.168 62.100 -0.012 0.000 1.091 34 T CB 0.063 68.927 68.868 -0.008 0.000 0.935 34 T HN 0.510 nan 8.240 nan 0.000 0.488 35 N N 1.973 120.665 118.700 -0.013 0.000 2.454 35 N HA 0.256 4.993 4.740 -0.004 0.000 0.291 35 N C -1.185 174.312 175.510 -0.022 0.000 1.079 35 N CA -0.508 52.535 53.050 -0.012 0.000 0.893 35 N CB 1.635 40.122 38.487 -0.000 0.000 1.512 35 N HN 0.285 nan 8.380 nan 0.000 0.497 36 N N 2.599 121.279 118.700 -0.033 0.000 2.321 36 N HA 0.023 4.760 4.740 -0.004 0.000 0.242 36 N C 0.754 176.239 175.510 -0.041 0.000 1.141 36 N CA -0.153 52.863 53.050 -0.056 0.000 0.864 36 N CB 0.349 38.791 38.487 -0.075 0.000 1.100 36 N HN 0.621 nan 8.380 nan 0.000 0.510 37 Q N 0.942 120.732 119.800 -0.016 0.000 2.084 37 Q HA -0.032 4.306 4.340 -0.004 0.000 0.202 37 Q C 1.342 177.356 176.000 0.023 0.000 0.978 37 Q CA 1.222 57.024 55.803 -0.002 0.000 0.844 37 Q CB 0.104 28.840 28.738 -0.003 0.000 0.898 37 Q HN 0.442 nan 8.270 nan 0.000 0.426 38 R N -0.330 120.195 120.500 0.042 0.000 2.148 38 R HA -0.009 4.329 4.340 -0.004 0.000 0.223 38 R C 2.232 178.622 176.300 0.150 0.000 1.088 38 R CA 0.857 57.026 56.100 0.115 0.000 0.985 38 R CB 0.002 30.389 30.300 0.145 0.000 0.880 38 R HN 0.337 nan 8.270 nan 0.000 0.451 39 I N 0.361 120.911 120.570 -0.034 0.000 2.235 39 I HA -0.209 3.958 4.170 -0.004 0.000 0.241 39 I C 2.178 178.263 176.117 -0.054 0.000 1.085 39 I CA 1.089 62.229 61.300 -0.265 0.000 1.378 39 I CB -0.251 37.421 38.000 -0.547 0.000 1.076 39 I HN -0.005 nan 8.210 nan 0.000 0.415 40 K N 1.107 121.484 120.400 -0.039 0.000 2.089 40 K HA -0.246 4.072 4.320 -0.004 0.000 0.210 40 K C 2.188 178.827 176.600 0.065 0.000 1.048 40 K CA 1.809 58.102 56.287 0.010 0.000 0.926 40 K CB -0.297 32.203 32.500 0.000 0.000 0.714 40 K HN 0.365 nan 8.250 nan 0.000 0.448 41 A N 0.675 123.548 122.820 0.088 0.000 2.024 41 A HA -0.123 4.194 4.320 -0.004 0.000 0.220 41 A C 2.142 179.821 177.584 0.158 0.000 1.164 41 A CA 1.878 53.984 52.037 0.116 0.000 0.643 41 A CB -0.463 18.612 19.000 0.124 0.000 0.806 41 A HN 0.394 nan 8.150 nan 0.000 0.451 42 A N -0.897 122.053 122.820 0.217 0.000 2.132 42 A HA 0.272 4.589 4.320 -0.004 0.000 0.213 42 A C 1.993 179.697 177.584 0.200 0.000 1.154 42 A CA 0.925 53.102 52.037 0.234 0.000 0.753 42 A CB -0.483 18.738 19.000 0.369 0.000 0.826 42 A HN 0.284 nan 8.150 nan 0.000 0.469 43 V N 0.926 120.942 119.914 0.170 0.000 2.324 43 V HA -0.198 3.920 4.120 -0.004 0.000 0.250 43 V C -0.205 175.982 176.094 0.155 0.000 1.060 43 V CA 2.696 65.081 62.300 0.142 0.000 1.042 43 V CB -1.340 30.539 31.823 0.094 0.000 0.650 43 V HN 0.398 nan 8.190 nan 0.000 0.450 44 P HA -0.041 nan 4.420 nan 0.000 0.217 44 P C 2.016 179.518 177.300 0.337 0.000 1.151 44 P CA 1.354 64.579 63.100 0.208 0.000 0.828 44 P CB -0.056 31.737 31.700 0.155 0.000 0.788 45 S N -0.441 115.447 115.700 0.313 0.000 2.359 45 S HA -0.161 4.307 4.470 -0.004 0.000 0.224 45 S C 1.842 176.564 174.600 0.203 0.000 1.035 45 S CA 1.266 59.592 58.200 0.210 0.000 1.018 45 S CB -1.137 62.080 63.200 0.028 0.000 0.876 45 S HN 0.107 nan 8.310 nan 0.000 0.448 46 I N 1.216 121.886 120.570 0.168 0.000 2.142 46 I HA -0.212 3.955 4.170 -0.004 0.000 0.240 46 I C 2.454 178.662 176.117 0.151 0.000 1.078 46 I CA 1.278 62.661 61.300 0.139 0.000 1.343 46 I CB -0.311 37.769 38.000 0.132 0.000 1.046 46 I HN 0.175 nan 8.210 nan 0.000 0.405 47 K N 0.233 120.733 120.400 0.167 0.000 2.063 47 K HA -0.224 4.093 4.320 -0.004 0.000 0.208 47 K C 2.159 178.866 176.600 0.178 0.000 1.048 47 K CA 1.760 58.135 56.287 0.146 0.000 0.928 47 K CB -0.363 32.217 32.500 0.135 0.000 0.713 47 K HN 0.180 nan 8.250 nan 0.000 0.442 48 F N 1.219 121.246 119.950 0.129 0.000 2.161 48 F HA -0.297 4.209 4.527 -0.034 0.000 0.300 48 F C 2.138 177.992 175.800 0.089 0.000 1.089 48 F CA 1.298 59.392 58.000 0.155 0.000 1.282 48 F CB -0.256 38.948 39.000 0.341 0.000 1.010 48 F HN 0.015 nan 8.300 nan 0.000 0.485 49 C N 0.424 119.845 119.300 0.202 0.000 2.446 49 C HA -0.092 4.366 4.460 -0.004 0.000 0.277 49 C C 2.738 177.711 174.990 -0.028 0.000 1.275 49 C CA 0.929 59.993 59.018 0.078 0.000 1.727 49 C CB -1.296 26.503 27.740 0.100 0.000 2.010 49 C HN 0.501 nan 8.230 nan 0.000 0.486 50 L N 0.653 121.877 121.223 0.002 0.000 2.093 50 L HA -0.131 4.206 4.340 -0.004 0.000 0.208 50 L C 2.170 179.001 176.870 -0.065 0.000 1.085 50 L CA 1.393 56.222 54.840 -0.018 0.000 0.755 50 L CB -0.775 41.290 42.059 0.011 0.000 0.904 50 L HN 0.270 nan 8.230 nan 0.000 0.435 51 D N -0.014 120.327 120.400 -0.098 0.000 2.178 51 D HA -0.142 4.495 4.640 -0.004 0.000 0.201 51 D C 1.543 177.717 176.300 -0.209 0.000 0.980 51 D CA 1.045 54.963 54.000 -0.137 0.000 0.842 51 D CB -0.215 40.504 40.800 -0.135 0.000 0.948 51 D HN 0.309 nan 8.370 nan 0.000 0.472 52 N N -0.340 118.167 118.700 -0.321 0.000 2.314 52 N HA 0.123 4.861 4.740 -0.004 0.000 0.200 52 N C 0.770 176.186 175.510 -0.157 0.000 1.135 52 N CA 0.507 53.370 53.050 -0.312 0.000 0.835 52 N CB 1.294 39.439 38.487 -0.571 0.000 0.989 52 N HN 0.156 nan 8.380 nan 0.000 0.478 53 G N 0.655 109.391 108.800 -0.108 0.000 2.140 53 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.211 53 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.211 53 G C 0.227 175.103 174.900 -0.039 0.000 1.013 53 G CA 0.016 45.080 45.100 -0.060 0.000 0.705 53 G HN 0.506 nan 8.290 nan 0.000 0.508 54 A N -0.252 122.546 122.820 -0.037 0.000 2.483 54 A HA 0.605 4.923 4.320 -0.004 0.000 0.238 54 A C 1.407 178.986 177.584 -0.008 0.000 1.070 54 A CA 1.206 53.235 52.037 -0.014 0.000 0.770 54 A CB 0.304 19.304 19.000 -0.000 0.000 1.008 54 A HN 0.425 nan 8.150 nan 0.000 0.497 55 K N 0.211 120.609 120.400 -0.003 0.000 2.097 55 K HA -0.030 4.288 4.320 -0.004 0.000 0.205 55 K C 0.369 176.971 176.600 0.004 0.000 1.050 55 K CA 1.537 57.824 56.287 -0.000 0.000 0.938 55 K CB -0.120 32.380 32.500 0.001 0.000 0.718 55 K HN 0.931 nan 8.250 nan 0.000 0.442 56 S N -1.657 114.048 115.700 0.007 0.000 2.615 56 S HA 0.401 4.869 4.470 -0.004 0.000 0.268 56 S C -1.185 173.425 174.600 0.016 0.000 1.146 56 S CA -1.230 56.978 58.200 0.013 0.000 0.818 56 S CB 2.007 65.214 63.200 0.012 0.000 1.111 56 S HN -0.186 nan 8.310 nan 0.000 0.465 57 V N 1.366 121.293 119.914 0.022 0.000 2.488 57 V HA 0.524 4.642 4.120 -0.004 0.000 0.293 57 V C -0.851 175.258 176.094 0.024 0.000 1.027 57 V CA -0.569 61.744 62.300 0.022 0.000 0.862 57 V CB 1.501 33.345 31.823 0.035 0.000 1.008 57 V HN 0.841 nan 8.190 nan 0.000 0.428 58 V N 6.595 126.516 119.914 0.011 0.000 2.394 58 V HA 0.513 4.631 4.120 -0.004 0.000 0.282 58 V C -0.098 175.993 176.094 -0.005 0.000 1.031 58 V CA -0.419 61.886 62.300 0.009 0.000 0.881 58 V CB 1.606 33.428 31.823 -0.003 0.000 0.982 58 V HN 0.636 nan 8.190 nan 0.000 0.451 59 L N 6.384 127.610 121.223 0.006 0.000 2.325 59 L HA 0.770 5.107 4.340 -0.004 0.000 0.278 59 L C -0.159 176.685 176.870 -0.043 0.000 1.023 59 L CA -0.435 54.379 54.840 -0.043 0.000 0.811 59 L CB 1.641 43.692 42.059 -0.013 0.000 1.249 59 L HN 0.707 nan 8.230 nan 0.000 0.431 60 M N 1.319 120.861 119.600 -0.096 0.000 2.484 60 M HA 0.818 5.295 4.480 -0.004 0.000 0.289 60 M C -0.997 175.255 176.300 -0.079 0.000 1.206 60 M CA -0.403 54.868 55.300 -0.049 0.000 0.892 60 M CB 2.386 34.975 32.600 -0.018 0.000 1.712 60 M HN 0.470 nan 8.290 nan 0.000 0.462 61 S N 0.272 115.964 115.700 -0.013 0.000 2.588 61 S HA 0.571 5.038 4.470 -0.004 0.000 0.269 61 S C -1.470 173.182 174.600 0.087 0.000 1.157 61 S CA -0.770 57.432 58.200 0.003 0.000 0.824 61 S CB 1.462 64.611 63.200 -0.086 0.000 1.126 61 S HN 1.051 nan 8.310 nan 0.000 0.464 62 H N 1.656 120.736 119.070 0.018 0.000 2.499 62 H HA 0.839 5.392 4.556 -0.004 0.000 0.352 62 H C -1.105 174.228 175.328 0.008 0.000 1.237 62 H CA -0.806 55.239 56.048 -0.005 0.000 1.343 62 H CB 1.115 30.880 29.762 0.005 0.000 1.578 62 H HN 0.497 nan 8.280 nan 0.000 0.577 63 L N 0.694 121.856 121.223 -0.102 0.000 2.516 63 L HA 0.472 4.810 4.340 -0.004 0.000 0.267 63 L C 0.354 177.170 176.870 -0.090 0.000 0.957 63 L CA 1.044 55.814 54.840 -0.117 0.000 0.860 63 L CB 1.410 43.472 42.059 0.005 0.000 1.265 63 L HN 1.270 nan 8.230 nan 0.000 0.403 64 G N 4.193 112.940 108.800 -0.089 0.000 2.645 64 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.246 64 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.246 64 G C -0.347 174.380 174.900 -0.287 0.000 1.322 64 G CA 0.050 44.980 45.100 -0.284 0.000 0.898 64 G HN 0.783 nan 8.290 nan 0.000 0.573 65 R N 1.073 121.283 120.500 -0.484 0.000 2.443 65 R HA 0.373 4.711 4.340 -0.004 0.000 0.287 65 R C -1.662 174.459 176.300 -0.298 0.000 1.425 65 R CA -1.212 54.734 56.100 -0.256 0.000 1.300 65 R CB 1.920 32.157 30.300 -0.104 0.000 1.129 65 R HN 0.405 nan 8.270 nan 0.000 0.577 66 P HA 0.021 nan 4.420 nan 0.000 0.240 66 P C -0.588 176.743 177.300 0.052 0.000 1.190 66 P CA 0.406 63.523 63.100 0.028 0.000 0.781 66 P CB 0.421 32.297 31.700 0.293 0.000 0.931 67 D N -1.205 119.193 120.400 -0.002 0.000 3.017 67 D HA -0.125 4.512 4.640 -0.004 0.000 0.220 67 D C 1.090 177.375 176.300 -0.025 0.000 1.141 67 D CA 1.570 55.557 54.000 -0.023 0.000 0.848 67 D CB -1.953 38.840 40.800 -0.011 0.000 1.102 67 D HN 0.408 nan 8.370 nan 0.000 0.427 68 G N -1.944 106.851 108.800 -0.008 0.000 2.141 68 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.242 68 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.242 68 G C 0.228 175.108 174.900 -0.033 0.000 0.982 68 G CA 0.223 45.304 45.100 -0.032 0.000 0.662 68 G HN 0.666 nan 8.290 nan 0.000 0.527 69 V N 1.396 121.307 119.914 -0.004 0.000 2.398 69 V HA 0.500 4.618 4.120 -0.004 0.000 0.286 69 V C -1.944 174.060 176.094 -0.151 0.000 1.026 69 V CA -1.919 60.344 62.300 -0.062 0.000 0.868 69 V CB 1.948 33.750 31.823 -0.036 0.000 0.982 69 V HN 0.067 nan 8.190 nan 0.000 0.443 70 P HA 0.263 nan 4.420 nan 0.000 0.266 70 P C -0.382 176.447 177.300 -0.786 0.000 1.215 70 P CA 0.340 62.913 63.100 -0.877 0.000 0.763 70 P CB 0.194 31.565 31.700 -0.549 0.000 0.806 71 M N 6.107 125.027 119.600 -1.133 0.000 2.746 71 M HA 0.223 4.701 4.480 -0.004 0.000 0.209 71 M C -1.721 174.485 176.300 -0.157 0.000 1.077 71 M CA -1.542 53.546 55.300 -0.353 0.000 0.695 71 M CB 1.869 34.514 32.600 0.074 0.000 1.416 71 M HN 0.155 nan 8.290 nan 0.000 0.459 72 P HA -0.137 nan 4.420 nan 0.000 0.223 72 P C 0.198 177.566 177.300 0.115 0.000 1.144 72 P CA 1.331 64.505 63.100 0.123 0.000 0.783 72 P CB 0.248 31.987 31.700 0.065 0.000 0.771 73 D N -1.142 119.271 120.400 0.022 0.000 2.369 73 D HA 0.057 4.695 4.640 -0.004 0.000 0.211 73 D C 1.597 177.864 176.300 -0.055 0.000 1.077 73 D CA 0.264 54.261 54.000 -0.005 0.000 0.842 73 D CB 0.620 41.405 40.800 -0.025 0.000 0.947 73 D HN 0.264 nan 8.370 nan 0.000 0.509 74 K N -0.729 119.621 120.400 -0.083 0.000 2.443 74 K HA 0.077 4.395 4.320 -0.004 0.000 0.200 74 K C 0.158 176.571 176.600 -0.312 0.000 1.278 74 K CA 0.091 56.189 56.287 -0.315 0.000 0.925 74 K CB 1.032 33.179 32.500 -0.588 0.000 1.225 74 K HN -0.021 nan 8.250 nan 0.000 0.514 75 Y N 0.478 120.911 120.300 0.221 0.000 2.696 75 Y HA 0.276 4.823 4.550 -0.004 0.000 0.255 75 Y C -0.174 175.879 175.900 0.254 0.000 1.103 75 Y CA -0.698 57.542 58.100 0.234 0.000 1.126 75 Y CB 1.547 40.176 38.460 0.282 0.000 1.197 75 Y HN -0.120 nan 8.280 nan 0.000 0.574 76 S N 0.630 116.546 115.700 0.359 0.000 2.565 76 S HA 0.226 4.694 4.470 -0.004 0.000 0.276 76 S C 0.877 175.559 174.600 0.137 0.000 1.326 76 S CA -0.362 58.023 58.200 0.309 0.000 1.045 76 S CB 0.687 64.054 63.200 0.279 0.000 0.918 76 S HN 0.595 nan 8.310 nan 0.000 0.505 77 L N 3.760 125.069 121.223 0.143 0.000 2.591 77 L HA 0.139 4.476 4.340 -0.004 0.000 0.228 77 L C 2.241 178.899 176.870 -0.354 0.000 1.133 77 L CA 0.254 55.122 54.840 0.046 0.000 0.880 77 L CB -0.253 41.965 42.059 0.264 0.000 1.033 77 L HN 0.832 nan 8.230 nan 0.000 0.450 78 E N 1.060 120.898 120.200 -0.602 0.000 2.058 78 E HA -0.215 4.133 4.350 -0.004 0.000 0.194 78 E C -0.692 175.624 176.600 -0.473 0.000 0.997 78 E CA 1.254 57.056 56.400 -0.996 0.000 0.801 78 E CB -0.349 28.998 29.700 -0.587 0.000 0.746 78 E HN 0.317 nan 8.360 nan 0.000 0.450 79 P HA -0.122 nan 4.420 nan 0.000 0.220 79 P C 1.317 178.518 177.300 -0.165 0.000 1.148 79 P CA 0.827 63.830 63.100 -0.162 0.000 0.803 79 P CB 0.078 31.720 31.700 -0.098 0.000 0.782 80 V N -0.052 119.758 119.914 -0.174 0.000 2.515 80 V HA -0.187 3.931 4.120 -0.004 0.000 0.250 80 V C 2.435 178.421 176.094 -0.181 0.000 1.058 80 V CA 2.001 64.196 62.300 -0.176 0.000 1.064 80 V CB -1.559 30.192 31.823 -0.120 0.000 0.675 80 V HN 0.105 nan 8.190 nan 0.000 0.461 81 A N -0.120 122.592 122.820 -0.179 0.000 1.898 81 A HA -0.119 4.199 4.320 -0.004 0.000 0.216 81 A C 2.377 179.910 177.584 -0.085 0.000 1.181 81 A CA 1.828 53.812 52.037 -0.088 0.000 0.620 81 A CB -0.557 18.387 19.000 -0.092 0.000 0.819 81 A HN 0.322 nan 8.150 nan 0.000 0.442 82 V N 0.106 119.948 119.914 -0.119 0.000 2.255 82 V HA -0.274 3.844 4.120 -0.004 0.000 0.247 82 V C 2.603 178.650 176.094 -0.078 0.000 1.051 82 V CA 2.486 64.737 62.300 -0.082 0.000 1.018 82 V CB -0.816 30.954 31.823 -0.087 0.000 0.641 82 V HN 0.685 nan 8.190 nan 0.000 0.445 83 E N 0.314 120.451 120.200 -0.105 0.000 2.070 83 E HA -0.258 4.090 4.350 -0.004 0.000 0.197 83 E C 1.940 178.470 176.600 -0.116 0.000 1.004 83 E CA 1.718 58.051 56.400 -0.111 0.000 0.805 83 E CB -0.504 29.111 29.700 -0.142 0.000 0.744 83 E HN 0.459 nan 8.360 nan 0.000 0.451 84 L N 0.831 121.966 121.223 -0.147 0.000 2.141 84 L HA -0.055 4.282 4.340 -0.004 0.000 0.209 84 L C 2.182 179.023 176.870 -0.047 0.000 1.094 84 L CA 1.961 56.722 54.840 -0.131 0.000 0.763 84 L CB -0.520 41.445 42.059 -0.157 0.000 0.908 84 L HN 0.086 nan 8.230 nan 0.000 0.437 85 K N -0.886 119.497 120.400 -0.029 0.000 2.074 85 K HA -0.171 4.146 4.320 -0.004 0.000 0.209 85 K C 1.949 178.544 176.600 -0.008 0.000 1.048 85 K CA 1.825 58.109 56.287 -0.004 0.000 0.926 85 K CB -0.105 32.394 32.500 -0.001 0.000 0.713 85 K HN 0.442 nan 8.250 nan 0.000 0.444 86 S N 0.878 116.565 115.700 -0.022 0.000 2.387 86 S HA -0.014 4.453 4.470 -0.004 0.000 0.226 86 S C 1.812 176.402 174.600 -0.016 0.000 1.026 86 S CA 0.888 59.077 58.200 -0.018 0.000 0.972 86 S CB -0.111 63.074 63.200 -0.025 0.000 0.814 86 S HN 0.248 nan 8.310 nan 0.000 0.477 87 L N 0.767 121.973 121.223 -0.027 0.000 2.109 87 L HA 0.059 4.397 4.340 -0.004 0.000 0.207 87 L C 2.289 179.160 176.870 0.001 0.000 1.086 87 L CA 0.907 55.734 54.840 -0.021 0.000 0.760 87 L CB -0.314 41.718 42.059 -0.044 0.000 0.910 87 L HN 0.277 nan 8.230 nan 0.000 0.437 88 L N -0.341 120.886 121.223 0.007 0.000 2.162 88 L HA 0.076 4.413 4.340 -0.004 0.000 0.205 88 L C 1.292 178.179 176.870 0.028 0.000 1.086 88 L CA 0.898 55.757 54.840 0.030 0.000 0.778 88 L CB -0.223 41.861 42.059 0.042 0.000 0.928 88 L HN 0.506 nan 8.230 nan 0.000 0.446 89 G N 1.319 110.130 108.800 0.018 0.000 2.198 89 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.257 89 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.257 89 G C -0.108 174.805 174.900 0.021 0.000 1.042 89 G CA 0.476 45.586 45.100 0.016 0.000 0.791 89 G HN 0.426 nan 8.290 nan 0.000 0.502 90 K N -0.520 119.896 120.400 0.026 0.000 2.508 90 K HA 0.426 4.744 4.320 -0.004 0.000 0.260 90 K C -0.892 175.727 176.600 0.032 0.000 0.949 90 K CA -1.178 55.126 56.287 0.029 0.000 0.834 90 K CB 1.673 34.195 32.500 0.037 0.000 1.365 90 K HN 0.040 nan 8.250 nan 0.000 0.437 91 D N 1.192 121.611 120.400 0.032 0.000 2.423 91 D HA 0.122 4.759 4.640 -0.004 0.000 0.238 91 D C -1.050 175.280 176.300 0.050 0.000 1.142 91 D CA 0.147 54.169 54.000 0.036 0.000 0.884 91 D CB 0.876 41.697 40.800 0.034 0.000 1.199 91 D HN 0.120 nan 8.370 nan 0.000 0.438 92 V N 4.198 124.148 119.914 0.059 0.000 2.483 92 V HA 0.263 4.380 4.120 -0.004 0.000 0.297 92 V C -0.482 175.675 176.094 0.105 0.000 1.027 92 V CA -0.924 61.427 62.300 0.086 0.000 0.855 92 V CB 1.477 33.355 31.823 0.092 0.000 0.995 92 V HN 0.350 nan 8.190 nan 0.000 0.424 93 L N 5.155 126.446 121.223 0.113 0.000 2.276 93 L HA 0.490 4.828 4.340 -0.004 0.000 0.286 93 L C -0.475 176.511 176.870 0.194 0.000 1.061 93 L CA 0.016 54.932 54.840 0.127 0.000 0.807 93 L CB 0.662 42.770 42.059 0.081 0.000 1.177 93 L HN 0.580 nan 8.230 nan 0.000 0.429 94 F N 4.451 124.430 119.950 0.048 0.000 2.408 94 F HA 0.603 5.127 4.527 -0.005 0.000 0.344 94 F C -0.580 175.253 175.800 0.057 0.000 1.112 94 F CA -0.592 57.442 58.000 0.057 0.000 1.096 94 F CB 0.764 39.799 39.000 0.058 0.000 1.129 94 F HN 0.233 nan 8.300 nan 0.000 0.486 95 L N 7.411 128.332 121.223 -0.502 0.000 2.319 95 L HA 0.338 4.676 4.340 -0.004 0.000 0.281 95 L C 0.775 177.343 176.870 -0.503 0.000 1.005 95 L CA -0.995 53.635 54.840 -0.350 0.000 0.828 95 L CB 1.696 43.656 42.059 -0.164 0.000 1.227 95 L HN 0.601 nan 8.230 nan 0.000 0.415 96 K N 1.142 121.358 120.400 -0.306 0.000 2.585 96 K HA -0.030 4.287 4.320 -0.004 0.000 0.194 96 K C 0.047 176.614 176.600 -0.056 0.000 1.037 96 K CA 0.613 56.783 56.287 -0.196 0.000 0.964 96 K CB -0.183 32.317 32.500 -0.000 0.000 0.787 96 K HN 0.573 nan 8.250 nan 0.000 0.488 105 K N 1.514 121.906 120.400 -0.014 0.000 2.113 105 K HA -0.103 4.215 4.320 -0.004 0.000 0.208 105 K C 1.763 178.358 176.600 -0.009 0.000 1.047 105 K CA 1.762 58.044 56.287 -0.009 0.000 0.928 105 K CB -0.022 32.476 32.500 -0.004 0.000 0.716 105 K HN 0.150 nan 8.250 nan 0.000 0.446 106 A N -0.808 122.005 122.820 -0.011 0.000 2.169 106 A HA 0.008 4.326 4.320 -0.004 0.000 0.212 106 A C 1.712 179.290 177.584 -0.010 0.000 1.153 106 A CA 0.903 52.935 52.037 -0.009 0.000 0.756 106 A CB -0.057 18.936 19.000 -0.011 0.000 0.813 106 A HN 0.514 nan 8.150 nan 0.000 0.471 107 C N -2.357 116.934 119.300 -0.016 0.000 3.545 107 C HA 0.473 4.931 4.460 -0.004 0.000 0.368 107 C C 2.708 177.688 174.990 -0.016 0.000 1.400 107 C CA -0.242 58.767 59.018 -0.016 0.000 1.848 107 C CB -0.437 27.288 27.740 -0.024 0.000 2.576 107 C HN 0.657 nan 8.230 nan 0.000 0.683 108 A N 1.048 123.858 122.820 -0.017 0.000 2.084 108 A HA -0.142 4.175 4.320 -0.004 0.000 0.221 108 A C 0.775 178.353 177.584 -0.009 0.000 1.161 108 A CA 2.022 54.050 52.037 -0.014 0.000 0.653 108 A CB -0.295 18.697 19.000 -0.013 0.000 0.802 108 A HN 0.599 nan 8.150 nan 0.000 0.457 109 N N -1.311 117.385 118.700 -0.007 0.000 3.506 109 N HA 0.226 4.964 4.740 -0.004 0.000 0.174 109 N C -3.300 172.210 175.510 -0.000 0.000 1.488 109 N CA -0.865 52.183 53.050 -0.003 0.000 0.834 109 N CB 0.581 39.066 38.487 -0.003 0.000 1.677 109 N HN -0.011 nan 8.380 nan 0.000 0.654 110 P HA 0.351 nan 4.420 nan 0.000 0.274 110 P C -0.398 176.906 177.300 0.007 0.000 1.256 110 P CA -0.508 62.595 63.100 0.006 0.000 0.795 110 P CB 0.501 32.206 31.700 0.008 0.000 1.038 111 A N 1.061 123.887 122.820 0.010 0.000 2.483 111 A HA 0.431 4.748 4.320 -0.004 0.000 0.238 111 A C 0.585 178.175 177.584 0.010 0.000 1.070 111 A CA 0.041 52.084 52.037 0.010 0.000 0.770 111 A CB -0.774 18.233 19.000 0.012 0.000 1.008 111 A HN 0.657 nan 8.150 nan 0.000 0.497 112 A N 1.234 124.059 122.820 0.007 0.000 2.584 112 A HA 0.443 4.761 4.320 -0.004 0.000 0.239 112 A C 1.698 179.287 177.584 0.009 0.000 1.043 112 A CA 0.972 53.012 52.037 0.006 0.000 0.756 112 A CB -0.903 18.099 19.000 0.003 0.000 0.963 112 A HN 2.804 nan 8.150 nan 0.000 0.511 113 G N 1.944 110.749 108.800 0.009 0.000 2.162 113 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.260 113 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.260 113 G C 0.484 175.396 174.900 0.020 0.000 0.976 113 G CA 0.460 45.568 45.100 0.012 0.000 0.655 113 G HN 1.202 nan 8.290 nan 0.000 0.533 114 S N -0.625 115.088 115.700 0.022 0.000 2.564 114 S HA 0.505 4.973 4.470 -0.004 0.000 0.278 114 S C 0.426 175.048 174.600 0.037 0.000 1.333 114 S CA -0.144 58.073 58.200 0.029 0.000 1.048 114 S CB 1.901 65.116 63.200 0.026 0.000 0.900 114 S HN 0.667 nan 8.310 nan 0.000 0.505 115 V N 5.204 125.148 119.914 0.049 0.000 2.378 115 V HA 0.477 4.594 4.120 -0.004 0.000 0.288 115 V C -0.315 175.826 176.094 0.078 0.000 1.016 115 V CA -0.447 61.892 62.300 0.065 0.000 0.840 115 V CB 0.962 32.831 31.823 0.077 0.000 0.994 115 V HN 0.715 nan 8.190 nan 0.000 0.431 116 I N 5.333 125.949 120.570 0.076 0.000 2.530 116 I HA 0.536 4.704 4.170 -0.004 0.000 0.297 116 I C -0.807 175.379 176.117 0.115 0.000 1.011 116 I CA -0.795 60.557 61.300 0.085 0.000 1.107 116 I CB 2.112 40.138 38.000 0.043 0.000 1.285 116 I HN 0.444 nan 8.210 nan 0.000 0.436 117 L N 6.812 128.141 121.223 0.176 0.000 2.341 117 L HA 0.594 4.932 4.340 -0.004 0.000 0.278 117 L C -0.951 176.006 176.870 0.145 0.000 1.005 117 L CA -0.178 54.798 54.840 0.227 0.000 0.818 117 L CB 1.255 43.545 42.059 0.385 0.000 1.259 117 L HN 0.432 nan 8.230 nan 0.000 0.418 118 L N 2.254 123.513 121.223 0.059 0.000 2.456 118 L HA 0.425 4.763 4.340 -0.004 0.000 0.257 118 L C 0.488 177.328 176.870 -0.050 0.000 1.162 118 L CA -0.713 54.087 54.840 -0.066 0.000 0.808 118 L CB 0.666 42.703 42.059 -0.037 0.000 1.136 118 L HN 0.634 nan 8.230 nan 0.000 0.466 119 E N 1.209 121.295 120.200 -0.190 0.000 2.409 119 E HA -0.059 4.288 4.350 -0.004 0.000 0.257 119 E C -0.041 176.550 176.600 -0.014 0.000 1.150 119 E CA -0.211 56.177 56.400 -0.020 0.000 0.942 119 E CB 0.334 30.044 29.700 0.016 0.000 0.979 119 E HN 0.387 nan 8.360 nan 0.000 0.447 120 N N 2.327 120.905 118.700 -0.204 0.000 2.236 120 N HA -0.140 4.598 4.740 -0.004 0.000 0.274 120 N C 0.738 176.139 175.510 -0.182 0.000 1.339 120 N CA 0.427 53.253 53.050 -0.372 0.000 0.845 120 N CB 0.165 37.982 38.487 -1.117 0.000 1.091 120 N HN 0.522 nan 8.380 nan 0.000 0.489 121 L N 4.056 125.310 121.223 0.050 0.000 2.079 121 L HA -0.145 4.192 4.340 -0.004 0.000 0.210 121 L C 2.037 179.052 176.870 0.242 0.000 1.081 121 L CA 1.209 56.200 54.840 0.251 0.000 0.752 121 L CB -0.173 42.038 42.059 0.254 0.000 0.896 121 L HN 0.508 nan 8.230 nan 0.000 0.433 122 R N -0.658 119.895 120.500 0.088 0.000 2.357 122 R HA -0.072 4.265 4.340 -0.004 0.000 0.202 122 R C 1.393 177.788 176.300 0.159 0.000 1.047 122 R CA 0.315 56.447 56.100 0.052 0.000 1.034 122 R CB -0.162 30.145 30.300 0.013 0.000 0.875 122 R HN 0.222 nan 8.270 nan 0.000 0.473 123 F N 0.078 120.031 119.950 0.006 0.000 2.748 123 F HA 0.009 4.535 4.527 -0.002 0.000 0.299 123 F C 0.837 176.400 175.800 -0.395 0.000 1.154 123 F CA 0.089 58.001 58.000 -0.148 0.000 1.446 123 F CB -0.328 38.583 39.000 -0.149 0.000 1.112 123 F HN 0.007 nan 8.300 nan 0.000 0.584 124 H N -0.858 118.251 119.070 0.065 0.000 2.511 124 H HA 0.184 4.737 4.556 -0.004 0.000 0.328 124 H C 1.179 176.326 175.328 -0.302 0.000 1.044 124 H CA -0.326 55.622 56.048 -0.166 0.000 1.212 124 H CB 2.626 32.159 29.762 -0.382 0.000 1.428 124 H HN -0.129 nan 8.280 nan 0.000 0.483 125 V N 3.738 123.555 119.914 -0.162 0.000 2.469 125 V HA -0.268 3.850 4.120 -0.004 0.000 0.251 125 V C 1.306 177.234 176.094 -0.275 0.000 1.064 125 V CA 2.047 64.240 62.300 -0.178 0.000 1.066 125 V CB -0.174 31.579 31.823 -0.117 0.000 0.667 125 V HN 0.648 nan 8.190 nan 0.000 0.461 126 E N -0.069 119.870 120.200 -0.436 0.000 2.409 126 E HA -0.165 4.182 4.350 -0.004 0.000 0.198 126 E C 1.870 178.127 176.600 -0.571 0.000 1.024 126 E CA 1.011 57.096 56.400 -0.526 0.000 0.861 126 E CB -0.128 29.189 29.700 -0.638 0.000 0.788 126 E HN 0.808 nan 8.360 nan 0.000 0.521 127 E N 1.420 121.247 120.200 -0.622 0.000 2.008 127 E HA -0.163 4.185 4.350 -0.004 0.000 0.191 127 E C 1.401 177.826 176.600 -0.292 0.000 0.986 127 E CA 1.525 57.782 56.400 -0.239 0.000 0.807 127 E CB -0.031 29.609 29.700 -0.099 0.000 0.766 127 E HN 0.282 nan 8.360 nan 0.000 0.450 128 E N -1.097 118.832 120.200 -0.451 0.000 2.358 128 E HA 0.072 4.420 4.350 -0.004 0.000 0.195 128 E C 1.260 177.686 176.600 -0.290 0.000 1.010 128 E CA 0.465 56.469 56.400 -0.659 0.000 0.856 128 E CB 0.141 29.502 29.700 -0.565 0.000 0.795 128 E HN 0.507 nan 8.360 nan 0.000 0.504 129 G N 1.955 110.634 108.800 -0.202 0.000 2.579 129 G HA2 -0.356 3.601 3.960 -0.004 0.000 0.222 129 G HA3 -0.356 3.601 3.960 -0.004 0.000 0.222 129 G C 0.515 175.353 174.900 -0.104 0.000 1.201 129 G CA 0.740 45.770 45.100 -0.116 0.000 0.710 129 G HN 0.378 nan 8.290 nan 0.000 0.516 130 K N 0.010 120.344 120.400 -0.109 0.000 2.354 130 K HA 0.865 5.182 4.320 -0.004 0.000 0.238 130 K C 0.485 177.026 176.600 -0.099 0.000 1.068 130 K CA -0.178 56.058 56.287 -0.085 0.000 0.925 130 K CB 2.023 34.488 32.500 -0.058 0.000 1.286 130 K HN 1.571 nan 8.250 nan 0.000 0.500 131 G N -0.464 108.293 108.800 -0.071 0.000 2.360 131 G HA2 0.269 4.227 3.960 -0.004 0.000 0.276 131 G HA3 0.269 4.227 3.960 -0.004 0.000 0.276 131 G C -1.848 173.026 174.900 -0.042 0.000 1.256 131 G CA -0.939 44.122 45.100 -0.064 0.000 0.890 131 G HN 0.537 nan 8.290 nan 0.000 0.486 132 K N 0.153 120.532 120.400 -0.034 0.000 2.480 132 K HA 0.557 4.875 4.320 -0.004 0.000 0.258 132 K C -1.182 175.403 176.600 -0.025 0.000 0.990 132 K CA -0.873 55.400 56.287 -0.024 0.000 0.857 132 K CB 2.233 34.725 32.500 -0.012 0.000 1.384 132 K HN 0.718 nan 8.250 nan 0.000 0.446 133 D N 0.040 120.427 120.400 -0.022 0.000 2.447 133 D HA 0.187 4.825 4.640 -0.004 0.000 0.265 133 D C 0.864 177.153 176.300 -0.019 0.000 1.250 133 D CA -0.539 53.447 54.000 -0.024 0.000 1.046 133 D CB 0.238 41.025 40.800 -0.022 0.000 1.095 133 D HN 0.474 nan 8.370 nan 0.000 0.555 134 A N -0.520 122.286 122.820 -0.023 0.000 2.067 134 A HA -0.090 4.228 4.320 -0.004 0.000 0.219 134 A C 2.022 179.600 177.584 -0.011 0.000 1.158 134 A CA 1.323 53.348 52.037 -0.020 0.000 0.661 134 A CB -0.820 18.164 19.000 -0.028 0.000 0.801 134 A HN 0.434 nan 8.150 nan 0.000 0.452 135 S N -1.832 113.862 115.700 -0.010 0.000 2.461 135 S HA 0.310 4.778 4.470 -0.004 0.000 0.228 135 S C 1.492 176.091 174.600 -0.001 0.000 1.005 135 S CA 0.962 59.158 58.200 -0.006 0.000 0.942 135 S CB 0.112 63.308 63.200 -0.007 0.000 0.776 135 S HN 1.574 nan 8.310 nan 0.000 0.514 136 G N 1.608 110.407 108.800 -0.001 0.000 2.168 136 G HA2 -0.166 3.792 3.960 -0.004 0.000 0.197 136 G HA3 -0.166 3.792 3.960 -0.004 0.000 0.197 136 G C -0.397 174.502 174.900 -0.001 0.000 0.997 136 G CA -0.623 44.478 45.100 0.003 0.000 0.658 136 G HN 0.417 nan 8.290 nan 0.000 0.513 137 N N 1.257 119.954 118.700 -0.006 0.000 2.430 137 N HA 0.369 5.107 4.740 -0.004 0.000 0.292 137 N C 0.007 175.510 175.510 -0.012 0.000 1.051 137 N CA -0.480 52.565 53.050 -0.008 0.000 0.917 137 N CB 1.198 39.681 38.487 -0.008 0.000 1.164 137 N HN 0.075 nan 8.380 nan 0.000 0.484 138 K N 1.124 121.516 120.400 -0.013 0.000 2.484 138 K HA 0.088 4.405 4.320 -0.004 0.000 0.280 138 K C 0.229 176.817 176.600 -0.021 0.000 1.013 138 K CA -0.051 56.225 56.287 -0.017 0.000 1.029 138 K CB 0.361 32.852 32.500 -0.016 0.000 0.902 138 K HN 0.461 nan 8.250 nan 0.000 0.481 139 V N -0.367 119.530 119.914 -0.028 0.000 2.815 139 V HA 0.587 4.705 4.120 -0.004 0.000 0.314 139 V C -0.458 175.614 176.094 -0.036 0.000 1.064 139 V CA -1.131 61.150 62.300 -0.031 0.000 0.952 139 V CB 1.904 33.707 31.823 -0.033 0.000 1.020 139 V HN 0.608 nan 8.190 nan 0.000 0.439 140 K N 3.136 123.517 120.400 -0.032 0.000 2.182 140 K HA 0.837 5.155 4.320 -0.004 0.000 0.262 140 K C -0.280 176.297 176.600 -0.037 0.000 0.957 140 K CA 0.158 56.426 56.287 -0.032 0.000 0.842 140 K CB 1.404 33.890 32.500 -0.023 0.000 1.099 140 K HN 1.302 nan 8.250 nan 0.000 0.438 141 A N 3.782 126.576 122.820 -0.044 0.000 2.310 141 A HA 0.416 4.734 4.320 -0.004 0.000 0.299 141 A C -0.873 176.693 177.584 -0.031 0.000 1.147 141 A CA -0.598 51.410 52.037 -0.048 0.000 0.818 141 A CB 0.276 19.233 19.000 -0.072 0.000 1.096 141 A HN 0.836 nan 8.150 nan 0.000 0.495 142 E N 2.700 122.886 120.200 -0.023 0.000 2.216 142 E HA 0.261 4.608 4.350 -0.004 0.000 0.279 142 E C -1.917 174.679 176.600 -0.006 0.000 0.997 142 E CA -1.719 54.673 56.400 -0.012 0.000 0.817 142 E CB 1.244 30.939 29.700 -0.007 0.000 1.096 142 E HN 0.381 nan 8.360 nan 0.000 0.393 143 P HA -0.229 nan 4.420 nan 0.000 0.216 143 P C 1.042 178.347 177.300 0.009 0.000 1.150 143 P CA 1.303 64.404 63.100 0.002 0.000 0.837 143 P CB 0.196 31.895 31.700 -0.000 0.000 0.786 144 A N 0.166 122.990 122.820 0.007 0.000 1.940 144 A HA -0.248 4.070 4.320 -0.004 0.000 0.219 144 A C 2.100 179.698 177.584 0.022 0.000 1.176 144 A CA 1.794 53.838 52.037 0.012 0.000 0.631 144 A CB -0.982 18.023 19.000 0.008 0.000 0.814 144 A HN 0.175 nan 8.150 nan 0.000 0.446 145 K N -0.808 119.605 120.400 0.022 0.000 2.167 145 K HA 0.086 4.403 4.320 -0.004 0.000 0.203 145 K C 1.793 178.433 176.600 0.066 0.000 1.052 145 K CA 1.114 57.423 56.287 0.037 0.000 0.956 145 K CB -0.236 32.272 32.500 0.014 0.000 0.735 145 K HN 0.538 nan 8.250 nan 0.000 0.451 146 I N 1.214 121.813 120.570 0.047 0.000 2.252 146 I HA -0.223 3.944 4.170 -0.004 0.000 0.245 146 I C 2.612 178.790 176.117 0.102 0.000 1.102 146 I CA 1.118 62.464 61.300 0.077 0.000 1.385 146 I CB -0.126 37.894 38.000 0.034 0.000 1.064 146 I HN 0.241 nan 8.210 nan 0.000 0.414 147 E N 1.319 121.552 120.200 0.055 0.000 2.077 147 E HA -0.237 4.111 4.350 -0.004 0.000 0.193 147 E C 2.277 178.897 176.600 0.034 0.000 0.989 147 E CA 1.302 57.722 56.400 0.033 0.000 0.800 147 E CB 0.028 29.737 29.700 0.015 0.000 0.746 147 E HN 0.478 nan 8.360 nan 0.000 0.452 148 A N 0.746 123.597 122.820 0.052 0.000 1.877 148 A HA -0.173 4.145 4.320 -0.004 0.000 0.216 148 A C 2.014 179.636 177.584 0.064 0.000 1.186 148 A CA 1.215 53.281 52.037 0.047 0.000 0.620 148 A CB -0.973 18.060 19.000 0.056 0.000 0.822 148 A HN 0.495 nan 8.150 nan 0.000 0.443 149 F N 0.577 120.497 119.950 -0.051 0.000 2.095 149 F HA -0.238 4.287 4.527 -0.004 0.000 0.298 149 F C 2.490 178.242 175.800 -0.080 0.000 1.104 149 F CA 2.112 60.064 58.000 -0.079 0.000 1.232 149 F CB -0.064 38.892 39.000 -0.073 0.000 0.987 149 F HN 0.115 nan 8.300 nan 0.000 0.475 150 R N -0.113 120.359 120.500 -0.046 0.000 2.148 150 R HA -0.045 4.292 4.340 -0.004 0.000 0.223 150 R C 2.352 178.558 176.300 -0.157 0.000 1.088 150 R CA 0.849 56.864 56.100 -0.142 0.000 0.985 150 R CB -0.574 29.699 30.300 -0.045 0.000 0.880 150 R HN 0.380 nan 8.270 nan 0.000 0.451 151 A N 0.299 123.056 122.820 -0.104 0.000 1.898 151 A HA -0.148 4.169 4.320 -0.004 0.000 0.216 151 A C 2.172 179.682 177.584 -0.124 0.000 1.181 151 A CA 1.607 53.588 52.037 -0.093 0.000 0.620 151 A CB -0.610 18.358 19.000 -0.053 0.000 0.819 151 A HN 0.257 nan 8.150 nan 0.000 0.442 152 S N -0.279 115.328 115.700 -0.155 0.000 2.359 152 S HA -0.135 4.333 4.470 -0.004 0.000 0.224 152 S C 1.934 176.393 174.600 -0.235 0.000 1.035 152 S CA 1.617 59.708 58.200 -0.182 0.000 1.018 152 S CB -0.529 62.548 63.200 -0.205 0.000 0.876 152 S HN 0.487 nan 8.310 nan 0.000 0.448 153 L N 0.666 121.678 121.223 -0.351 0.000 2.083 153 L HA -0.056 4.282 4.340 -0.004 0.000 0.209 153 L C 2.651 179.414 176.870 -0.178 0.000 1.083 153 L CA 1.251 55.908 54.840 -0.305 0.000 0.752 153 L CB -0.703 41.115 42.059 -0.400 0.000 0.899 153 L HN 0.281 nan 8.230 nan 0.000 0.433 154 S N -0.604 114.997 115.700 -0.166 0.000 2.406 154 S HA -0.083 4.385 4.470 -0.004 0.000 0.228 154 S C 1.950 176.502 174.600 -0.079 0.000 1.020 154 S CA 0.770 58.898 58.200 -0.119 0.000 0.965 154 S CB -0.051 63.078 63.200 -0.119 0.000 0.798 154 S HN 0.251 nan 8.310 nan 0.000 0.488 155 K N 1.644 121.994 120.400 -0.084 0.000 2.209 155 K HA 0.065 4.382 4.320 -0.004 0.000 0.204 155 K C 1.731 178.301 176.600 -0.050 0.000 1.048 155 K CA 0.758 57.009 56.287 -0.061 0.000 0.940 155 K CB -0.665 31.796 32.500 -0.065 0.000 0.729 155 K HN 0.413 nan 8.250 nan 0.000 0.451 156 L N -0.523 120.666 121.223 -0.058 0.000 2.265 156 L HA -0.067 4.271 4.340 -0.004 0.000 0.215 156 L C 1.375 178.235 176.870 -0.017 0.000 1.117 156 L CA 0.699 55.515 54.840 -0.040 0.000 0.782 156 L CB -0.387 41.642 42.059 -0.050 0.000 0.914 156 L HN 0.075 nan 8.230 nan 0.000 0.441 157 G N -1.948 106.848 108.800 -0.007 0.000 2.680 157 G HA2 0.293 4.250 3.960 -0.004 0.000 0.290 157 G HA3 0.293 4.250 3.960 -0.004 0.000 0.290 157 G C -0.541 174.363 174.900 0.007 0.000 1.355 157 G CA -0.374 44.731 45.100 0.009 0.000 0.903 157 G HN -0.187 nan 8.290 nan 0.000 0.474 158 D N -1.204 119.203 120.400 0.012 0.000 2.240 158 D HA 0.044 4.682 4.640 -0.004 0.000 0.206 158 D C 1.314 177.628 176.300 0.023 0.000 0.963 158 D CA 1.257 55.263 54.000 0.011 0.000 0.863 158 D CB 0.776 41.581 40.800 0.008 0.000 0.973 158 D HN 0.361 nan 8.370 nan 0.000 0.501 159 V N -2.149 117.788 119.914 0.039 0.000 3.102 159 V HA 0.605 4.723 4.120 -0.004 0.000 0.312 159 V C -1.260 174.902 176.094 0.113 0.000 1.135 159 V CA -1.170 61.167 62.300 0.062 0.000 1.022 159 V CB 2.301 34.150 31.823 0.042 0.000 1.056 159 V HN 0.000 nan 8.190 nan 0.000 0.436 160 Y N 1.277 121.560 120.300 -0.029 0.000 2.409 160 Y HA 0.828 5.379 4.550 0.001 0.000 0.343 160 Y C -1.033 174.844 175.900 -0.039 0.000 0.973 160 Y CA -0.925 57.153 58.100 -0.036 0.000 1.064 160 Y CB 2.172 40.609 38.460 -0.038 0.000 1.207 160 Y HN 0.661 nan 8.280 nan 0.000 0.452 161 V N 6.239 125.864 119.914 -0.481 0.000 2.487 161 V HA 0.327 4.444 4.120 -0.004 0.000 0.298 161 V C -0.912 174.717 176.094 -0.775 0.000 1.028 161 V CA -0.965 61.050 62.300 -0.476 0.000 0.860 161 V CB 1.651 33.309 31.823 -0.275 0.000 0.991 161 V HN 0.779 nan 8.190 nan 0.000 0.427 162 N N 3.091 121.444 118.700 -0.577 0.000 2.501 162 N HA 0.297 5.035 4.740 -0.004 0.000 0.245 162 N C -0.283 175.115 175.510 -0.187 0.000 0.974 162 N CA -0.165 52.635 53.050 -0.416 0.000 0.941 162 N CB 1.610 39.970 38.487 -0.212 0.000 1.122 162 N HN 0.626 nan 8.380 nan 0.000 0.507 163 D N 1.758 122.068 120.400 -0.150 0.000 2.440 163 D HA 0.246 4.884 4.640 -0.004 0.000 0.216 163 D C -0.023 176.298 176.300 0.035 0.000 1.150 163 D CA -0.057 53.917 54.000 -0.043 0.000 0.832 163 D CB 0.322 41.094 40.800 -0.047 0.000 0.992 163 D HN 0.546 nan 8.370 nan 0.000 0.502 164 A N 0.608 123.438 122.820 0.017 0.000 3.118 164 A HA 0.135 4.453 4.320 -0.004 0.000 0.256 164 A C 1.073 178.729 177.584 0.120 0.000 1.667 164 A CA -0.479 51.593 52.037 0.059 0.000 1.338 164 A CB -1.373 17.641 19.000 0.023 0.000 1.127 164 A HN 0.322 nan 8.150 nan 0.000 0.634 165 F N 1.272 121.259 119.950 0.063 0.000 2.161 165 F HA -0.100 4.427 4.527 0.000 0.000 0.300 165 F C 2.010 177.869 175.800 0.097 0.000 1.089 165 F CA 2.066 60.116 58.000 0.083 0.000 1.282 165 F CB -0.052 39.016 39.000 0.113 0.000 1.010 165 F HN 0.429 nan 8.300 nan 0.000 0.485 166 G N -1.413 107.419 108.800 0.053 0.000 2.535 166 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.218 166 G HA3 -0.151 3.807 3.960 -0.004 0.000 0.218 166 G C 1.132 176.037 174.900 0.007 0.000 1.122 166 G CA 1.305 46.395 45.100 -0.017 0.000 0.769 166 G HN 0.418 nan 8.290 nan 0.000 0.549 167 T N -0.002 114.557 114.554 0.009 0.000 3.091 167 T HA 0.436 4.784 4.350 -0.004 0.000 0.277 167 T C 2.196 176.854 174.700 -0.069 0.000 0.996 167 T CA 0.325 62.429 62.100 0.006 0.000 0.897 167 T CB 0.789 69.694 68.868 0.061 0.000 1.109 167 T HN 0.262 nan 8.240 nan 0.000 0.534 168 A N 2.213 124.980 122.820 -0.089 0.000 2.125 168 A HA -0.146 4.172 4.320 -0.004 0.000 0.219 168 A C 1.897 179.450 177.584 -0.051 0.000 1.156 168 A CA 1.165 53.153 52.037 -0.083 0.000 0.671 168 A CB -0.674 18.256 19.000 -0.116 0.000 0.794 168 A HN 0.740 nan 8.150 nan 0.000 0.459 169 H N -1.447 117.481 119.070 -0.236 0.000 2.539 169 H HA 0.223 4.777 4.556 -0.005 0.000 0.267 169 H C -0.324 174.872 175.328 -0.220 0.000 0.982 169 H CA -0.037 55.891 56.048 -0.199 0.000 1.146 169 H CB -0.158 29.487 29.762 -0.195 0.000 1.382 169 H HN 0.134 nan 8.280 nan 0.000 0.577 170 R N 1.216 121.405 120.500 -0.518 0.000 2.343 170 R HA 0.455 4.792 4.340 -0.004 0.000 0.320 170 R C -0.221 175.800 176.300 -0.465 0.000 0.956 170 R CA -0.303 55.355 56.100 -0.735 0.000 0.836 170 R CB 1.427 31.025 30.300 -1.170 0.000 1.151 170 R HN 0.275 nan 8.270 nan 0.000 0.450 171 A N 4.434 127.070 122.820 -0.306 0.000 3.033 171 A HA 0.137 4.455 4.320 -0.004 0.000 0.250 171 A C -0.098 177.523 177.584 0.062 0.000 1.633 171 A CA -0.148 51.836 52.037 -0.089 0.000 1.290 171 A CB -0.731 18.245 19.000 -0.039 0.000 1.048 171 A HN 0.687 nan 8.150 nan 0.000 0.648 172 H N -0.632 118.404 119.070 -0.057 0.000 2.495 172 H HA 0.205 4.758 4.556 -0.004 0.000 0.350 172 H C 1.133 176.472 175.328 0.019 0.000 1.202 172 H CA -0.488 55.539 56.048 -0.036 0.000 1.322 172 H CB 1.345 31.064 29.762 -0.071 0.000 1.544 172 H HN 0.453 nan 8.280 nan 0.000 0.565 173 S N 0.613 116.423 115.700 0.182 0.000 2.383 173 S HA -0.224 4.244 4.470 -0.004 0.000 0.229 173 S C 2.226 176.896 174.600 0.117 0.000 1.030 173 S CA 1.457 59.760 58.200 0.171 0.000 1.002 173 S CB -0.265 63.120 63.200 0.309 0.000 0.829 173 S HN 0.758 nan 8.310 nan 0.000 0.467 174 S N 1.060 116.859 115.700 0.166 0.000 2.447 174 S HA 0.062 4.530 4.470 -0.004 0.000 0.233 174 S C 1.654 176.344 174.600 0.152 0.000 1.006 174 S CA 0.742 59.009 58.200 0.113 0.000 0.957 174 S CB -0.292 62.997 63.200 0.147 0.000 0.773 174 S HN 0.278 nan 8.310 nan 0.000 0.507 175 M N 1.092 120.772 119.600 0.133 0.000 2.545 175 M HA 0.263 4.741 4.480 -0.004 0.000 0.264 175 M C 1.974 178.327 176.300 0.088 0.000 1.155 175 M CA 0.876 56.261 55.300 0.142 0.000 1.162 175 M CB -0.075 32.560 32.600 0.059 0.000 1.330 175 M HN 0.487 nan 8.290 nan 0.000 0.479 176 V N -4.452 115.474 119.914 0.020 0.000 3.485 176 V HA 0.513 4.631 4.120 -0.004 0.000 0.280 176 V C 1.212 177.260 176.094 -0.077 0.000 1.495 176 V CA 0.693 62.980 62.300 -0.022 0.000 1.018 176 V CB -0.082 31.739 31.823 -0.003 0.000 0.818 176 V HN 0.285 nan 8.190 nan 0.000 0.436 177 G N 0.481 109.225 108.800 -0.094 0.000 3.453 177 G HA2 0.377 4.334 3.960 -0.004 0.000 0.263 177 G HA3 0.377 4.334 3.960 -0.004 0.000 0.263 177 G C 0.147 174.942 174.900 -0.175 0.000 1.060 177 G CA 0.176 45.218 45.100 -0.096 0.000 0.793 177 G HN 0.329 nan 8.290 nan 0.000 0.532 178 V N 1.865 121.583 119.914 -0.326 0.000 2.427 178 V HA 0.164 4.281 4.120 -0.004 0.000 0.268 178 V C -0.111 175.785 176.094 -0.331 0.000 1.046 178 V CA -0.739 61.303 62.300 -0.430 0.000 0.970 178 V CB 0.986 32.305 31.823 -0.841 0.000 1.001 178 V HN 0.277 nan 8.190 nan 0.000 0.476 179 N N 6.522 125.099 118.700 -0.205 0.000 2.767 179 N HA 0.422 5.159 4.740 -0.004 0.000 0.238 179 N C -1.023 174.421 175.510 -0.110 0.000 1.083 179 N CA -0.004 52.964 53.050 -0.136 0.000 0.964 179 N CB 0.027 38.458 38.487 -0.092 0.000 1.252 179 N HN 0.637 nan 8.380 nan 0.000 0.512 180 L N 3.048 124.207 121.223 -0.107 0.000 2.354 180 L HA 0.560 4.898 4.340 -0.004 0.000 0.264 180 L C -1.293 175.561 176.870 -0.026 0.000 1.008 180 L CA -1.972 52.838 54.840 -0.051 0.000 0.819 180 L CB 2.523 44.570 42.059 -0.021 0.000 1.339 180 L HN 0.235 nan 8.230 nan 0.000 0.420 181 P HA -0.103 nan 4.420 nan 0.000 0.218 181 P C -0.214 177.093 177.300 0.011 0.000 1.149 181 P CA 1.121 64.219 63.100 -0.003 0.000 0.817 181 P CB 0.392 32.091 31.700 -0.001 0.000 0.785 182 Q N 0.211 120.027 119.800 0.026 0.000 2.348 182 Q HA 0.382 4.720 4.340 -0.004 0.000 0.265 182 Q C -0.586 175.463 176.000 0.082 0.000 0.998 182 Q CA -0.337 55.490 55.803 0.041 0.000 0.831 182 Q CB 1.684 30.442 28.738 0.034 0.000 1.251 182 Q HN 0.071 nan 8.270 nan 0.000 0.456 183 K N 1.631 122.090 120.400 0.099 0.000 2.572 183 K HA 0.612 4.929 4.320 -0.004 0.000 0.244 183 K C -1.235 175.437 176.600 0.119 0.000 0.965 183 K CA -0.338 56.076 56.287 0.212 0.000 0.943 183 K CB 1.792 34.439 32.500 0.246 0.000 1.154 183 K HN 0.522 nan 8.250 nan 0.000 0.447 184 A N 1.719 124.563 122.820 0.039 0.000 2.340 184 A HA 0.723 5.040 4.320 -0.004 0.000 0.331 184 A C 0.183 177.711 177.584 -0.093 0.000 1.140 184 A CA -0.721 51.294 52.037 -0.036 0.000 0.801 184 A CB 1.085 20.041 19.000 -0.074 0.000 1.234 184 A HN 0.711 nan 8.150 nan 0.000 0.469 185 G N 0.999 109.753 108.800 -0.077 0.000 2.313 185 G HA2 0.459 4.417 3.960 -0.004 0.000 0.250 185 G HA3 0.459 4.417 3.960 -0.004 0.000 0.250 185 G C 0.588 175.376 174.900 -0.186 0.000 1.281 185 G CA 0.419 45.464 45.100 -0.091 0.000 0.917 185 G HN 1.119 nan 8.290 nan 0.000 0.501 186 G N 0.785 109.468 108.800 -0.194 0.000 2.634 186 G HA2 0.321 4.278 3.960 -0.004 0.000 0.255 186 G HA3 0.321 4.278 3.960 -0.004 0.000 0.255 186 G C 0.625 175.400 174.900 -0.208 0.000 1.205 186 G CA -0.559 44.370 45.100 -0.285 0.000 0.884 186 G HN 0.414 nan 8.290 nan 0.000 0.549 187 F N -0.311 119.587 119.950 -0.088 0.000 2.269 187 F HA -0.011 4.540 4.527 0.040 0.000 0.301 187 F C 2.339 178.120 175.800 -0.031 0.000 1.082 187 F CA 0.433 58.382 58.000 -0.086 0.000 1.360 187 F CB -0.443 38.493 39.000 -0.106 0.000 1.041 187 F HN 0.284 nan 8.300 nan 0.000 0.512 188 L N -0.535 120.787 121.223 0.166 0.000 2.068 188 L HA -0.102 4.236 4.340 -0.004 0.000 0.204 188 L C 2.365 179.292 176.870 0.094 0.000 1.076 188 L CA 1.442 56.364 54.840 0.137 0.000 0.753 188 L CB -0.833 41.314 42.059 0.146 0.000 0.910 188 L HN 0.129 nan 8.230 nan 0.000 0.439 189 M N 0.002 119.661 119.600 0.100 0.000 2.082 189 M HA -0.285 4.192 4.480 -0.004 0.000 0.258 189 M C 2.321 178.648 176.300 0.045 0.000 1.069 189 M CA 2.141 57.508 55.300 0.113 0.000 1.102 189 M CB -0.460 32.205 32.600 0.109 0.000 1.336 189 M HN 0.286 nan 8.290 nan 0.000 0.404 190 K N -0.307 120.119 120.400 0.042 0.000 2.009 190 K HA -0.263 4.055 4.320 -0.004 0.000 0.210 190 K C 2.209 178.800 176.600 -0.014 0.000 1.049 190 K CA 1.991 58.294 56.287 0.028 0.000 0.929 190 K CB -0.313 32.233 32.500 0.077 0.000 0.714 190 K HN 0.407 nan 8.250 nan 0.000 0.440 191 K N 0.484 120.889 120.400 0.009 0.000 2.009 191 K HA -0.192 4.125 4.320 -0.004 0.000 0.210 191 K C 1.953 178.507 176.600 -0.078 0.000 1.049 191 K CA 1.805 58.086 56.287 -0.010 0.000 0.929 191 K CB -0.013 32.544 32.500 0.093 0.000 0.714 191 K HN 0.174 nan 8.250 nan 0.000 0.440 192 E N 0.843 120.968 120.200 -0.125 0.000 2.023 192 E HA -0.220 4.128 4.350 -0.004 0.000 0.196 192 E C 2.214 178.711 176.600 -0.172 0.000 1.003 192 E CA 1.348 57.556 56.400 -0.321 0.000 0.809 192 E CB -0.330 28.750 29.700 -1.033 0.000 0.755 192 E HN 0.380 nan 8.360 nan 0.000 0.449 193 L N 1.019 122.176 121.223 -0.110 0.000 2.131 193 L HA -0.188 4.150 4.340 -0.004 0.000 0.210 193 L C 2.187 179.065 176.870 0.013 0.000 1.092 193 L CA 0.935 55.811 54.840 0.060 0.000 0.759 193 L CB -0.436 41.672 42.059 0.082 0.000 0.903 193 L HN 0.183 nan 8.230 nan 0.000 0.435 194 N N -1.161 117.483 118.700 -0.093 0.000 2.142 194 N HA -0.192 4.546 4.740 -0.004 0.000 0.186 194 N C 1.903 177.240 175.510 -0.289 0.000 1.023 194 N CA 1.021 53.956 53.050 -0.191 0.000 0.852 194 N CB -0.073 38.253 38.487 -0.268 0.000 0.998 194 N HN 0.246 nan 8.380 nan 0.000 0.424 195 Y N 0.142 120.228 120.300 -0.357 0.000 2.145 195 Y HA -0.154 4.389 4.550 -0.012 0.000 0.286 195 Y C 1.829 177.484 175.900 -0.409 0.000 1.145 195 Y CA 1.296 59.089 58.100 -0.512 0.000 1.148 195 Y CB -0.258 37.628 38.460 -0.957 0.000 0.981 195 Y HN 0.028 nan 8.280 nan 0.000 0.507 196 F N -1.330 118.624 119.950 0.007 0.000 2.325 196 F HA -0.098 4.427 4.527 -0.003 0.000 0.299 196 F C 2.288 178.100 175.800 0.020 0.000 1.090 196 F CA 0.606 58.632 58.000 0.043 0.000 1.392 196 F CB -0.411 38.642 39.000 0.088 0.000 1.053 196 F HN 0.012 nan 8.300 nan 0.000 0.521 197 A N 0.249 123.152 122.820 0.138 0.000 1.855 197 A HA -0.122 4.196 4.320 -0.004 0.000 0.213 197 A C 2.173 179.762 177.584 0.007 0.000 1.195 197 A CA 1.096 53.177 52.037 0.073 0.000 0.610 197 A CB -0.471 18.548 19.000 0.032 0.000 0.837 197 A HN 0.197 nan 8.150 nan 0.000 0.444 198 K N -0.139 120.225 120.400 -0.061 0.000 2.211 198 K HA -0.083 4.235 4.320 -0.004 0.000 0.204 198 K C 2.095 178.614 176.600 -0.134 0.000 1.047 198 K CA 0.993 57.214 56.287 -0.112 0.000 0.935 198 K CB -0.246 32.145 32.500 -0.181 0.000 0.728 198 K HN 0.464 nan 8.250 nan 0.000 0.452 199 A N 0.768 123.515 122.820 -0.122 0.000 1.970 199 A HA -0.024 4.294 4.320 -0.004 0.000 0.216 199 A C 1.865 179.317 177.584 -0.219 0.000 1.170 199 A CA 0.944 52.836 52.037 -0.241 0.000 0.645 199 A CB -0.093 18.814 19.000 -0.154 0.000 0.816 199 A HN 0.151 nan 8.150 nan 0.000 0.447 200 L N -1.714 119.515 121.223 0.010 0.000 2.609 200 L HA 0.144 4.481 4.340 -0.004 0.000 0.230 200 L C 1.935 178.856 176.870 0.084 0.000 1.087 200 L CA 0.374 55.292 54.840 0.130 0.000 0.874 200 L CB -0.146 42.023 42.059 0.185 0.000 1.114 200 L HN 0.386 nan 8.230 nan 0.000 0.488 201 E N 0.521 120.739 120.200 0.031 0.000 2.162 201 E HA 0.007 4.355 4.350 -0.004 0.000 0.193 201 E C 0.743 177.343 176.600 0.000 0.000 0.953 201 E CA 0.804 57.217 56.400 0.021 0.000 0.849 201 E CB 0.398 30.103 29.700 0.008 0.000 0.810 201 E HN 0.273 nan 8.360 nan 0.000 0.470 202 S N 1.222 116.901 115.700 -0.035 0.000 2.235 202 S HA 0.360 4.827 4.470 -0.004 0.000 0.152 202 S C -2.813 171.733 174.600 -0.090 0.000 1.649 202 S CA -1.455 56.718 58.200 -0.045 0.000 1.277 202 S CB 0.555 63.728 63.200 -0.045 0.000 1.299 202 S HN -0.189 nan 8.310 nan 0.000 0.388 203 P HA 0.118 nan 4.420 nan 0.000 0.265 203 P C 0.130 177.345 177.300 -0.143 0.000 1.193 203 P CA 0.269 63.231 63.100 -0.229 0.000 0.765 203 P CB 0.392 32.011 31.700 -0.136 0.000 0.823 204 E N 3.386 123.479 120.200 -0.180 0.000 2.413 204 E HA 0.057 4.405 4.350 -0.004 0.000 0.263 204 E C 0.255 176.831 176.600 -0.041 0.000 1.015 204 E CA 0.550 56.892 56.400 -0.097 0.000 0.916 204 E CB 0.525 30.167 29.700 -0.096 0.000 0.947 204 E HN 0.327 nan 8.360 nan 0.000 0.440 205 R N 2.762 123.266 120.500 0.006 0.000 2.621 205 R HA 0.405 4.743 4.340 -0.004 0.000 0.292 205 R C -2.336 173.990 176.300 0.043 0.000 0.969 205 R CA -1.898 54.234 56.100 0.054 0.000 0.887 205 R CB 1.579 31.910 30.300 0.053 0.000 1.180 205 R HN 0.267 nan 8.270 nan 0.000 0.450 206 P HA 0.126 nan 4.420 nan 0.000 0.275 206 P C -1.156 176.247 177.300 0.173 0.000 1.228 206 P CA -0.133 63.024 63.100 0.094 0.000 0.786 206 P CB 0.493 32.227 31.700 0.056 0.000 0.927 207 F N 3.533 123.478 119.950 -0.008 0.000 2.449 207 F HA 0.511 5.037 4.527 -0.002 0.000 0.342 207 F C -1.148 174.644 175.800 -0.013 0.000 1.127 207 F CA -1.461 56.536 58.000 -0.005 0.000 0.975 207 F CB 0.926 39.929 39.000 0.004 0.000 1.146 207 F HN 0.107 nan 8.300 nan 0.000 0.444 208 L N 6.785 128.117 121.223 0.182 0.000 2.329 208 L HA 0.797 5.134 4.340 -0.004 0.000 0.279 208 L C -1.096 175.699 176.870 -0.125 0.000 1.014 208 L CA -0.334 54.462 54.840 -0.074 0.000 0.814 208 L CB 1.451 43.490 42.059 -0.034 0.000 1.257 208 L HN 0.627 nan 8.230 nan 0.000 0.424 209 A N 6.108 128.766 122.820 -0.270 0.000 2.318 209 A HA 0.767 5.085 4.320 -0.004 0.000 0.324 209 A C -0.761 176.724 177.584 -0.165 0.000 1.170 209 A CA -0.476 51.456 52.037 -0.175 0.000 0.810 209 A CB 0.497 19.347 19.000 -0.251 0.000 1.198 209 A HN 0.697 nan 8.150 nan 0.000 0.484 210 I N 3.180 123.678 120.570 -0.120 0.000 2.354 210 I HA 0.320 4.488 4.170 -0.004 0.000 0.286 210 I C -0.902 175.188 176.117 -0.045 0.000 1.007 210 I CA -0.077 61.072 61.300 -0.251 0.000 1.167 210 I CB 1.138 38.782 38.000 -0.594 0.000 1.320 210 I HN 0.460 nan 8.210 nan 0.000 0.458 211 L N 6.258 127.425 121.223 -0.094 0.000 2.349 211 L HA 0.727 5.065 4.340 -0.004 0.000 0.278 211 L C 0.287 177.140 176.870 -0.029 0.000 0.996 211 L CA -0.535 54.299 54.840 -0.010 0.000 0.825 211 L CB 1.814 43.842 42.059 -0.052 0.000 1.243 211 L HN 0.627 nan 8.230 nan 0.000 0.412 212 G N 1.090 109.924 108.800 0.055 0.000 2.453 212 G HA2 0.829 4.787 3.960 -0.004 0.000 0.323 212 G HA3 0.829 4.787 3.960 -0.004 0.000 0.323 212 G C -0.783 174.135 174.900 0.031 0.000 1.198 212 G CA -0.719 44.405 45.100 0.041 0.000 0.959 212 G HN 0.795 nan 8.290 nan 0.000 0.482 213 G N -1.538 107.279 108.800 0.028 0.000 2.596 213 G HA2 0.617 4.574 3.960 -0.004 0.000 0.296 213 G HA3 0.617 4.574 3.960 -0.004 0.000 0.296 213 G C 0.344 175.270 174.900 0.043 0.000 1.513 213 G CA 0.419 45.538 45.100 0.032 0.000 0.851 213 G HN 1.238 nan 8.290 nan 0.000 0.548 214 A N 0.466 123.310 122.820 0.040 0.000 1.929 214 A HA 0.278 4.595 4.320 -0.004 0.000 0.216 214 A C 1.199 178.804 177.584 0.035 0.000 1.176 214 A CA 1.466 53.525 52.037 0.036 0.000 0.628 214 A CB -0.185 18.817 19.000 0.003 0.000 0.816 214 A HN 0.694 nan 8.150 nan 0.000 0.444 215 K N 0.009 120.423 120.400 0.023 0.000 2.376 215 K HA 0.494 4.812 4.320 -0.004 0.000 0.257 215 K C 0.247 176.861 176.600 0.024 0.000 0.939 215 K CA -0.369 55.927 56.287 0.015 0.000 0.809 215 K CB 1.775 34.271 32.500 -0.006 0.000 1.121 215 K HN -0.063 nan 8.250 nan 0.000 0.425 216 V N 1.814 121.746 119.914 0.030 0.000 2.427 216 V HA -0.266 3.851 4.120 -0.004 0.000 0.248 216 V C 2.521 178.624 176.094 0.016 0.000 1.051 216 V CA 2.141 64.475 62.300 0.057 0.000 1.048 216 V CB -1.080 30.774 31.823 0.052 0.000 0.666 216 V HN 0.907 nan 8.190 nan 0.000 0.456 217 A N 1.902 124.709 122.820 -0.022 0.000 1.909 217 A HA -0.339 3.979 4.320 -0.004 0.000 0.221 217 A C 1.861 179.437 177.584 -0.014 0.000 1.223 217 A CA 2.525 54.543 52.037 -0.032 0.000 0.658 217 A CB -0.804 18.174 19.000 -0.037 0.000 0.831 217 A HN 0.758 nan 8.150 nan 0.000 0.462 218 D N -1.808 118.589 120.400 -0.005 0.000 2.340 218 D HA 0.102 4.739 4.640 -0.004 0.000 0.217 218 D C 0.907 177.210 176.300 0.004 0.000 1.081 218 D CA 0.317 54.316 54.000 -0.002 0.000 0.842 218 D CB 0.057 40.855 40.800 -0.002 0.000 0.934 218 D HN 0.498 nan 8.370 nan 0.000 0.511 219 K N 0.183 120.594 120.400 0.017 0.000 2.414 219 K HA 0.165 4.482 4.320 -0.004 0.000 0.204 219 K C 1.228 177.850 176.600 0.037 0.000 1.026 219 K CA -0.388 55.914 56.287 0.024 0.000 1.108 219 K CB 0.697 33.214 32.500 0.029 0.000 0.855 219 K HN -0.077 nan 8.250 nan 0.000 0.517 220 I N 1.229 121.817 120.570 0.031 0.000 2.113 220 I HA -0.248 3.920 4.170 -0.004 0.000 0.238 220 I C 2.352 178.483 176.117 0.024 0.000 1.070 220 I CA 1.485 62.805 61.300 0.034 0.000 1.332 220 I CB -0.935 37.071 38.000 0.010 0.000 1.044 220 I HN 0.241 nan 8.210 nan 0.000 0.402 221 Q N 0.441 120.248 119.800 0.011 0.000 2.045 221 Q HA -0.232 4.106 4.340 -0.004 0.000 0.206 221 Q C 2.318 178.322 176.000 0.007 0.000 0.991 221 Q CA 1.620 57.426 55.803 0.006 0.000 0.851 221 Q CB -0.953 27.785 28.738 -0.000 0.000 0.911 221 Q HN 0.434 nan 8.270 nan 0.000 0.418 222 L N 0.494 121.720 121.223 0.004 0.000 1.990 222 L HA -0.206 4.132 4.340 -0.004 0.000 0.213 222 L C 2.222 179.093 176.870 0.002 0.000 1.072 222 L CA 1.743 56.583 54.840 0.001 0.000 0.755 222 L CB -0.752 41.306 42.059 -0.002 0.000 0.889 222 L HN 0.232 nan 8.230 nan 0.000 0.432 223 I N -0.488 120.087 120.570 0.009 0.000 2.127 223 I HA -0.334 3.834 4.170 -0.004 0.000 0.241 223 I C 2.310 178.431 176.117 0.006 0.000 1.075 223 I CA 1.634 62.938 61.300 0.006 0.000 1.334 223 I CB -0.688 37.340 38.000 0.046 0.000 1.040 223 I HN 0.381 nan 8.210 nan 0.000 0.405 224 N N 1.102 119.813 118.700 0.019 0.000 2.094 224 N HA -0.240 4.498 4.740 -0.004 0.000 0.191 224 N C 1.641 177.156 175.510 0.008 0.000 1.023 224 N CA 1.712 54.771 53.050 0.015 0.000 0.857 224 N CB -0.438 38.058 38.487 0.015 0.000 1.013 224 N HN 0.273 nan 8.380 nan 0.000 0.426 225 N N -0.546 118.159 118.700 0.008 0.000 2.171 225 N HA 0.004 4.741 4.740 -0.004 0.000 0.184 225 N C 1.476 176.991 175.510 0.009 0.000 1.021 225 N CA 0.936 53.993 53.050 0.012 0.000 0.854 225 N CB -0.041 38.455 38.487 0.016 0.000 0.994 225 N HN 0.135 nan 8.380 nan 0.000 0.426 226 M N 0.157 119.752 119.600 -0.007 0.000 2.229 226 M HA -0.008 4.469 4.480 -0.004 0.000 0.264 226 M C 1.872 178.129 176.300 -0.073 0.000 1.063 226 M CA 0.720 55.996 55.300 -0.040 0.000 1.114 226 M CB -0.959 31.599 32.600 -0.071 0.000 1.387 226 M HN 0.234 nan 8.290 nan 0.000 0.420 227 L N 0.063 121.256 121.223 -0.050 0.000 2.137 227 L HA -0.275 4.062 4.340 -0.004 0.000 0.213 227 L C 1.848 178.702 176.870 -0.026 0.000 1.085 227 L CA 1.136 55.951 54.840 -0.043 0.000 0.760 227 L CB -0.845 41.203 42.059 -0.017 0.000 0.893 227 L HN 0.299 nan 8.230 nan 0.000 0.434 228 D N -0.116 120.280 120.400 -0.007 0.000 2.310 228 D HA -0.121 4.517 4.640 -0.004 0.000 0.212 228 D C 1.933 178.248 176.300 0.025 0.000 0.965 228 D CA 1.013 55.020 54.000 0.012 0.000 0.879 228 D CB 0.198 41.011 40.800 0.022 0.000 0.921 228 D HN 0.470 nan 8.370 nan 0.000 0.510 229 K N -0.029 120.381 120.400 0.016 0.000 2.399 229 K HA 0.113 4.430 4.320 -0.004 0.000 0.196 229 K C 1.080 177.711 176.600 0.052 0.000 1.117 229 K CA 0.147 56.482 56.287 0.080 0.000 0.965 229 K CB 1.264 33.859 32.500 0.159 0.000 0.983 229 K HN 0.042 nan 8.250 nan 0.000 0.531 230 V N -0.615 119.204 119.914 -0.159 0.000 3.193 230 V HA 0.333 4.450 4.120 -0.004 0.000 0.320 230 V C 0.108 176.129 176.094 -0.122 0.000 1.112 230 V CA -0.679 61.413 62.300 -0.346 0.000 1.026 230 V CB 1.426 32.887 31.823 -0.603 0.000 1.128 230 V HN 0.023 nan 8.190 nan 0.000 0.452 231 N N -0.662 117.980 118.700 -0.096 0.000 2.348 231 N HA 0.282 5.019 4.740 -0.004 0.000 0.183 231 N C -0.252 175.220 175.510 -0.063 0.000 1.094 231 N CA 0.032 53.059 53.050 -0.038 0.000 0.885 231 N CB 0.529 39.025 38.487 0.015 0.000 1.065 231 N HN 0.820 nan 8.380 nan 0.000 0.472 232 E N 0.131 120.265 120.200 -0.110 0.000 2.390 232 E HA 0.363 4.711 4.350 -0.004 0.000 0.277 232 E C -1.485 175.016 176.600 -0.166 0.000 0.939 232 E CA -0.586 55.748 56.400 -0.110 0.000 0.769 232 E CB 2.835 32.487 29.700 -0.080 0.000 1.251 232 E HN -0.062 nan 8.360 nan 0.000 0.450 233 M N 2.837 122.345 119.600 -0.153 0.000 2.326 233 M HA 0.465 4.943 4.480 -0.004 0.000 0.292 233 M C -1.855 174.327 176.300 -0.197 0.000 1.081 233 M CA -0.570 54.618 55.300 -0.187 0.000 0.919 233 M CB 1.444 33.939 32.600 -0.176 0.000 1.634 233 M HN 0.528 nan 8.290 nan 0.000 0.451 234 I N 5.450 125.865 120.570 -0.259 0.000 2.342 234 I HA 0.301 4.468 4.170 -0.004 0.000 0.291 234 I C -0.584 175.342 176.117 -0.317 0.000 1.010 234 I CA -0.312 60.788 61.300 -0.333 0.000 1.308 234 I CB 1.064 38.703 38.000 -0.601 0.000 1.400 234 I HN 0.624 nan 8.210 nan 0.000 0.488 235 I N 6.231 126.622 120.570 -0.299 0.000 2.330 235 I HA 0.398 4.566 4.170 -0.004 0.000 0.286 235 I C 0.605 176.573 176.117 -0.248 0.000 1.025 235 I CA -0.051 61.045 61.300 -0.341 0.000 1.197 235 I CB 1.048 38.691 38.000 -0.596 0.000 1.358 235 I HN 0.647 nan 8.210 nan 0.000 0.467 236 G N 3.242 111.924 108.800 -0.196 0.000 2.788 236 G HA2 0.783 4.740 3.960 -0.004 0.000 0.293 236 G HA3 0.783 4.740 3.960 -0.004 0.000 0.293 236 G C -0.138 174.737 174.900 -0.041 0.000 1.305 236 G CA -0.300 44.748 45.100 -0.086 0.000 1.005 236 G HN 0.887 nan 8.290 nan 0.000 0.496 237 G N -1.278 107.536 108.800 0.022 0.000 2.681 237 G HA2 0.267 4.225 3.960 -0.004 0.000 0.220 237 G HA3 0.267 4.225 3.960 -0.004 0.000 0.220 237 G C 1.247 176.138 174.900 -0.015 0.000 1.353 237 G CA 0.385 45.514 45.100 0.049 0.000 0.872 237 G HN 1.841 nan 8.290 nan 0.000 0.557 238 G N -0.039 108.814 108.800 0.089 0.000 2.470 238 G HA2 0.084 4.041 3.960 -0.004 0.000 0.220 238 G HA3 0.084 4.041 3.960 -0.004 0.000 0.220 238 G C 1.904 176.897 174.900 0.156 0.000 1.121 238 G CA 2.171 47.393 45.100 0.203 0.000 0.766 238 G HN 1.529 nan 8.290 nan 0.000 0.553 239 M N -0.025 119.618 119.600 0.071 0.000 2.296 239 M HA 0.332 4.810 4.480 -0.004 0.000 0.265 239 M C 2.483 178.868 176.300 0.141 0.000 1.064 239 M CA 1.453 56.822 55.300 0.114 0.000 1.109 239 M CB -0.222 32.439 32.600 0.102 0.000 1.396 239 M HN 0.079 nan 8.290 nan 0.000 0.430 240 A N 0.820 123.599 122.820 -0.067 0.000 2.024 240 A HA -0.075 4.242 4.320 -0.004 0.000 0.220 240 A C 1.741 179.315 177.584 -0.017 0.000 1.164 240 A CA 1.371 53.344 52.037 -0.106 0.000 0.643 240 A CB -1.280 17.584 19.000 -0.226 0.000 0.806 240 A HN 0.666 nan 8.150 nan 0.000 0.451 241 F N -0.009 120.035 119.950 0.157 0.000 2.407 241 F HA -0.080 4.444 4.527 -0.004 0.000 0.299 241 F C 2.578 178.522 175.800 0.239 0.000 1.097 241 F CA 1.300 59.367 58.000 0.112 0.000 1.422 241 F CB -0.537 38.472 39.000 0.016 0.000 1.067 241 F HN 0.105 nan 8.300 nan 0.000 0.539 242 T N 0.052 114.845 114.554 0.398 0.000 2.770 242 T HA -0.135 4.213 4.350 -0.004 0.000 0.263 242 T C 1.693 176.507 174.700 0.189 0.000 1.039 242 T CA 1.246 63.505 62.100 0.265 0.000 1.142 242 T CB -0.551 68.294 68.868 -0.037 0.000 0.868 242 T HN 0.113 nan 8.240 nan 0.000 0.435 243 F N 1.060 121.064 119.950 0.089 0.000 2.171 243 F HA 0.015 4.540 4.527 -0.003 0.000 0.300 243 F C 2.076 177.937 175.800 0.101 0.000 1.090 243 F CA 0.813 58.856 58.000 0.072 0.000 1.293 243 F CB -0.491 38.530 39.000 0.036 0.000 1.013 243 F HN 0.075 nan 8.300 nan 0.000 0.486 244 L N -0.379 121.030 121.223 0.311 0.000 2.156 244 L HA -0.158 4.179 4.340 -0.004 0.000 0.208 244 L C 2.363 179.346 176.870 0.189 0.000 1.095 244 L CA 1.151 56.133 54.840 0.236 0.000 0.770 244 L CB -0.524 41.682 42.059 0.246 0.000 0.914 244 L HN 0.030 nan 8.230 nan 0.000 0.439 245 K N -0.089 120.433 120.400 0.204 0.000 2.097 245 K HA -0.129 4.189 4.320 -0.004 0.000 0.205 245 K C 1.972 178.643 176.600 0.117 0.000 1.050 245 K CA 1.106 57.475 56.287 0.136 0.000 0.938 245 K CB 0.105 32.682 32.500 0.128 0.000 0.718 245 K HN 0.049 nan 8.250 nan 0.000 0.442 246 V N 0.978 120.975 119.914 0.138 0.000 2.323 246 V HA -0.181 3.937 4.120 -0.004 0.000 0.244 246 V C 2.089 178.225 176.094 0.069 0.000 1.041 246 V CA 1.457 63.808 62.300 0.084 0.000 1.025 246 V CB -0.203 31.636 31.823 0.026 0.000 0.656 246 V HN 0.294 nan 8.190 nan 0.000 0.451 247 L N -0.415 120.864 121.223 0.093 0.000 2.307 247 L HA 0.116 4.454 4.340 -0.004 0.000 0.211 247 L C 1.656 178.574 176.870 0.082 0.000 1.099 247 L CA 0.962 55.856 54.840 0.089 0.000 0.816 247 L CB -0.151 41.984 42.059 0.126 0.000 0.952 247 L HN 0.364 nan 8.230 nan 0.000 0.455 248 N N -0.307 118.448 118.700 0.092 0.000 2.159 248 N HA 0.068 4.806 4.740 -0.004 0.000 0.217 248 N C -0.377 175.173 175.510 0.067 0.000 1.223 248 N CA -0.010 53.088 53.050 0.080 0.000 0.896 248 N CB 0.674 39.222 38.487 0.101 0.000 1.064 248 N HN 0.125 nan 8.380 nan 0.000 0.518 249 N N 1.422 120.159 118.700 0.062 0.000 2.708 249 N HA -0.201 4.536 4.740 -0.004 0.000 0.251 249 N C -0.099 175.435 175.510 0.040 0.000 1.017 249 N CA 0.364 53.439 53.050 0.041 0.000 0.742 249 N CB -0.884 37.618 38.487 0.025 0.000 0.943 249 N HN 0.460 nan 8.380 nan 0.000 0.539 250 M N 1.201 120.841 119.600 0.067 0.000 2.248 250 M HA 0.024 4.502 4.480 -0.004 0.000 0.337 250 M C 0.265 176.577 176.300 0.021 0.000 1.121 250 M CA 0.219 55.561 55.300 0.070 0.000 1.155 250 M CB 0.497 33.175 32.600 0.130 0.000 1.514 250 M HN 0.176 nan 8.290 nan 0.000 0.452 251 E N 5.005 125.206 120.200 0.002 0.000 2.197 251 E HA 0.346 4.694 4.350 -0.004 0.000 0.281 251 E C 0.008 176.569 176.600 -0.064 0.000 0.995 251 E CA -0.524 55.849 56.400 -0.045 0.000 0.808 251 E CB 0.963 30.638 29.700 -0.043 0.000 1.093 251 E HN 0.840 nan 8.360 nan 0.000 0.394 252 I N -0.955 119.540 120.570 -0.124 0.000 4.240 252 I HA 0.417 4.584 4.170 -0.004 0.000 0.331 252 I C 0.852 176.823 176.117 -0.244 0.000 1.381 252 I CA -0.201 60.968 61.300 -0.217 0.000 1.136 252 I CB 0.344 38.222 38.000 -0.203 0.000 1.137 252 I HN 0.794 nan 8.210 nan 0.000 0.411 253 G N 2.829 111.544 108.800 -0.142 0.000 2.550 253 G HA2 -0.391 3.567 3.960 -0.004 0.000 0.277 253 G HA3 -0.391 3.567 3.960 -0.004 0.000 0.277 253 G C 0.685 175.521 174.900 -0.106 0.000 1.190 253 G CA 0.840 45.889 45.100 -0.084 0.000 0.971 253 G HN 0.681 nan 8.290 nan 0.000 0.559 254 T N -1.158 113.348 114.554 -0.080 0.000 3.219 254 T HA 0.514 4.862 4.350 -0.004 0.000 0.249 254 T C 1.145 175.766 174.700 -0.133 0.000 1.099 254 T CA 1.086 63.137 62.100 -0.082 0.000 0.988 254 T CB -0.256 68.583 68.868 -0.049 0.000 0.999 254 T HN 1.045 nan 8.240 nan 0.000 0.550 255 S N 1.639 117.189 115.700 -0.251 0.000 2.569 255 S HA 0.277 4.744 4.470 -0.004 0.000 0.274 255 S C 0.497 175.009 174.600 -0.146 0.000 1.353 255 S CA -0.628 57.344 58.200 -0.381 0.000 1.023 255 S CB 0.188 62.769 63.200 -1.032 0.000 0.876 255 S HN 0.472 nan 8.310 nan 0.000 0.540 256 L N 2.143 123.342 121.223 -0.040 0.000 2.490 256 L HA 0.252 4.590 4.340 -0.004 0.000 0.274 256 L C -0.309 176.698 176.870 0.227 0.000 1.201 256 L CA 0.395 55.281 54.840 0.077 0.000 0.869 256 L CB -0.167 41.943 42.059 0.085 0.000 1.123 256 L HN 0.562 nan 8.230 nan 0.000 0.484 257 F N 2.855 122.813 119.950 0.013 0.000 2.588 257 F HA 0.297 4.822 4.527 -0.004 0.000 0.314 257 F C -0.870 174.937 175.800 0.011 0.000 1.134 257 F CA -1.042 56.974 58.000 0.027 0.000 0.961 257 F CB 1.572 40.575 39.000 0.004 0.000 1.239 257 F HN 0.327 nan 8.300 nan 0.000 0.448 258 D N 5.130 125.060 120.400 -0.784 0.000 2.477 258 D HA 0.129 4.767 4.640 -0.004 0.000 0.239 258 D C 0.864 176.680 176.300 -0.807 0.000 1.102 258 D CA 0.039 53.710 54.000 -0.548 0.000 0.901 258 D CB 0.808 41.422 40.800 -0.309 0.000 1.026 258 D HN 0.824 nan 8.370 nan 0.000 0.515 259 E N 2.430 122.286 120.200 -0.573 0.000 2.097 259 E HA -0.230 4.118 4.350 -0.004 0.000 0.196 259 E C 0.668 177.136 176.600 -0.220 0.000 1.000 259 E CA 1.170 57.383 56.400 -0.312 0.000 0.804 259 E CB 0.491 30.185 29.700 -0.010 0.000 0.740 259 E HN 0.464 nan 8.360 nan 0.000 0.454 260 E N -0.593 119.496 120.200 -0.185 0.000 2.086 260 E HA -0.053 4.294 4.350 -0.004 0.000 0.190 260 E C 2.078 178.583 176.600 -0.158 0.000 0.975 260 E CA 0.871 57.194 56.400 -0.129 0.000 0.813 260 E CB -0.520 29.126 29.700 -0.090 0.000 0.768 260 E HN 0.406 nan 8.360 nan 0.000 0.457 261 G N 1.567 110.245 108.800 -0.203 0.000 2.450 261 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.220 261 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.220 261 G C 1.742 176.474 174.900 -0.280 0.000 1.130 261 G CA 1.297 46.269 45.100 -0.213 0.000 0.760 261 G HN 0.365 nan 8.290 nan 0.000 0.557 262 A N 1.229 123.843 122.820 -0.343 0.000 1.948 262 A HA -0.101 4.216 4.320 -0.004 0.000 0.220 262 A C 2.287 179.770 177.584 -0.168 0.000 1.177 262 A CA 1.960 53.833 52.037 -0.274 0.000 0.636 262 A CB -0.324 18.536 19.000 -0.233 0.000 0.815 262 A HN 0.430 nan 8.150 nan 0.000 0.449 263 K N -0.436 119.884 120.400 -0.133 0.000 2.283 263 K HA -0.035 4.282 4.320 -0.004 0.000 0.202 263 K C 1.617 178.160 176.600 -0.094 0.000 1.048 263 K CA 1.497 57.732 56.287 -0.087 0.000 0.948 263 K CB -0.354 32.109 32.500 -0.062 0.000 0.742 263 K HN 0.828 nan 8.250 nan 0.000 0.458 264 I N -2.753 117.741 120.570 -0.128 0.000 3.968 264 I HA -0.003 4.165 4.170 -0.004 0.000 0.328 264 I C 1.595 177.624 176.117 -0.147 0.000 1.290 264 I CA 0.047 61.281 61.300 -0.109 0.000 1.163 264 I CB 0.263 38.210 38.000 -0.087 0.000 1.024 264 I HN -0.298 nan 8.210 nan 0.000 0.413 265 V N 2.129 121.887 119.914 -0.261 0.000 2.317 265 V HA -0.365 3.753 4.120 -0.004 0.000 0.251 265 V C 2.739 178.746 176.094 -0.146 0.000 1.065 265 V CA 2.683 64.763 62.300 -0.366 0.000 1.049 265 V CB -0.949 30.548 31.823 -0.544 0.000 0.651 265 V HN 0.607 nan 8.190 nan 0.000 0.450 266 K N -0.312 120.033 120.400 -0.092 0.000 2.103 266 K HA -0.238 4.080 4.320 -0.004 0.000 0.207 266 K C 1.772 178.364 176.600 -0.014 0.000 1.048 266 K CA 2.009 58.275 56.287 -0.034 0.000 0.930 266 K CB -0.207 32.276 32.500 -0.027 0.000 0.716 266 K HN 0.534 nan 8.250 nan 0.000 0.444 267 D N 0.873 121.260 120.400 -0.023 0.000 2.137 267 D HA -0.109 4.528 4.640 -0.004 0.000 0.202 267 D C 2.124 178.431 176.300 0.013 0.000 0.970 267 D CA 0.836 54.832 54.000 -0.006 0.000 0.837 267 D CB -0.222 40.570 40.800 -0.014 0.000 0.981 267 D HN 0.221 nan 8.370 nan 0.000 0.475 268 L N 0.434 121.669 121.223 0.021 0.000 1.997 268 L HA -0.236 4.101 4.340 -0.004 0.000 0.216 268 L C 2.568 179.487 176.870 0.082 0.000 1.074 268 L CA 1.118 56.002 54.840 0.073 0.000 0.763 268 L CB -0.524 41.626 42.059 0.152 0.000 0.890 268 L HN 0.054 nan 8.230 nan 0.000 0.434 269 M N -0.917 118.735 119.600 0.086 0.000 2.175 269 M HA -0.145 4.333 4.480 -0.004 0.000 0.264 269 M C 2.608 178.936 176.300 0.046 0.000 1.063 269 M CA 1.527 56.877 55.300 0.082 0.000 1.119 269 M CB -1.327 31.326 32.600 0.089 0.000 1.377 269 M HN 0.255 nan 8.290 nan 0.000 0.415 270 S N 0.338 116.058 115.700 0.033 0.000 2.382 270 S HA -0.187 4.280 4.470 -0.004 0.000 0.228 270 S C 2.019 176.630 174.600 0.018 0.000 1.027 270 S CA 1.653 59.866 58.200 0.021 0.000 0.991 270 S CB -0.071 63.137 63.200 0.014 0.000 0.823 270 S HN 0.477 nan 8.310 nan 0.000 0.469 271 K N 0.435 120.847 120.400 0.020 0.000 2.097 271 K HA 0.061 4.378 4.320 -0.004 0.000 0.205 271 K C 2.100 178.708 176.600 0.013 0.000 1.050 271 K CA 1.124 57.421 56.287 0.016 0.000 0.938 271 K CB -0.481 32.029 32.500 0.017 0.000 0.718 271 K HN 0.375 nan 8.250 nan 0.000 0.442 272 A N 1.085 123.916 122.820 0.018 0.000 1.898 272 A HA -0.186 4.132 4.320 -0.004 0.000 0.216 272 A C 2.021 179.609 177.584 0.007 0.000 1.181 272 A CA 1.638 53.680 52.037 0.008 0.000 0.620 272 A CB -0.563 18.446 19.000 0.015 0.000 0.819 272 A HN 0.552 nan 8.150 nan 0.000 0.442 273 E N -0.020 120.188 120.200 0.014 0.000 2.058 273 E HA -0.236 4.112 4.350 -0.004 0.000 0.194 273 E C 1.985 178.590 176.600 0.008 0.000 0.997 273 E CA 1.592 57.999 56.400 0.012 0.000 0.801 273 E CB -0.106 29.603 29.700 0.016 0.000 0.746 273 E HN 0.596 nan 8.360 nan 0.000 0.450 274 K N -0.036 120.369 120.400 0.009 0.000 2.097 274 K HA -0.085 4.232 4.320 -0.004 0.000 0.206 274 K C 1.550 178.154 176.600 0.006 0.000 1.049 274 K CA 1.161 57.453 56.287 0.007 0.000 0.933 274 K CB 0.010 32.515 32.500 0.008 0.000 0.717 274 K HN 0.087 nan 8.250 nan 0.000 0.442 275 N N -0.272 118.430 118.700 0.004 0.000 2.398 275 N HA 0.012 4.750 4.740 -0.004 0.000 0.188 275 N C 0.560 176.070 175.510 -0.000 0.000 1.122 275 N CA 0.843 53.894 53.050 0.002 0.000 0.866 275 N CB 0.857 39.344 38.487 -0.002 0.000 0.970 275 N HN 0.331 nan 8.380 nan 0.000 0.462 276 G N 0.063 108.863 108.800 -0.000 0.000 2.176 276 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.252 276 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.252 276 G C -0.235 174.660 174.900 -0.009 0.000 1.024 276 G CA 0.195 45.295 45.100 -0.001 0.000 0.755 276 G HN 0.184 nan 8.290 nan 0.000 0.507 277 V N 1.166 121.071 119.914 -0.015 0.000 2.432 277 V HA 0.424 4.542 4.120 -0.004 0.000 0.275 277 V C 0.808 176.886 176.094 -0.027 0.000 1.043 277 V CA -0.949 61.333 62.300 -0.031 0.000 0.925 277 V CB 1.747 33.543 31.823 -0.046 0.000 0.985 277 V HN 0.307 nan 8.190 nan 0.000 0.466 278 K N 5.184 125.565 120.400 -0.032 0.000 2.258 278 K HA 0.324 4.641 4.320 -0.004 0.000 0.284 278 K C -0.819 175.755 176.600 -0.043 0.000 1.051 278 K CA -0.489 55.781 56.287 -0.027 0.000 0.923 278 K CB 0.875 33.362 32.500 -0.023 0.000 1.046 278 K HN 0.403 nan 8.250 nan 0.000 0.474 279 I N 3.516 124.066 120.570 -0.033 0.000 2.353 279 I HA 0.170 4.338 4.170 -0.004 0.000 0.293 279 I C 0.296 176.388 176.117 -0.042 0.000 0.992 279 I CA -0.412 60.856 61.300 -0.054 0.000 1.268 279 I CB 1.265 39.241 38.000 -0.040 0.000 1.387 279 I HN 0.420 nan 8.210 nan 0.000 0.478 280 T N 7.518 122.037 114.554 -0.059 0.000 2.809 280 T HA 0.596 4.943 4.350 -0.004 0.000 0.296 280 T C 0.130 174.838 174.700 0.014 0.000 1.015 280 T CA -0.398 61.701 62.100 -0.002 0.000 0.954 280 T CB 0.884 69.771 68.868 0.031 0.000 0.950 280 T HN 0.238 nan 8.240 nan 0.000 0.450 281 L N 5.104 126.346 121.223 0.032 0.000 2.352 281 L HA 0.566 4.904 4.340 -0.004 0.000 0.269 281 L C -1.789 175.133 176.870 0.086 0.000 1.034 281 L CA -2.466 52.404 54.840 0.049 0.000 0.806 281 L CB 1.121 43.201 42.059 0.034 0.000 1.244 281 L HN 0.350 nan 8.230 nan 0.000 0.447 282 P HA 0.059 nan 4.420 nan 0.000 0.274 282 P C 0.091 177.296 177.300 -0.160 0.000 1.246 282 P CA -0.220 62.803 63.100 -0.127 0.000 0.795 282 P CB 1.240 32.890 31.700 -0.082 0.000 1.006 283 V N -3.347 116.340 119.914 -0.379 0.000 3.548 283 V HA 0.266 4.384 4.120 -0.004 0.000 0.279 283 V C 0.098 175.918 176.094 -0.457 0.000 1.446 283 V CA 0.253 62.392 62.300 -0.268 0.000 1.023 283 V CB -0.198 31.521 31.823 -0.172 0.000 0.820 283 V HN 0.583 nan 8.190 nan 0.000 0.438 284 D N -0.394 119.455 120.400 -0.918 0.000 2.643 284 D HA 0.585 5.223 4.640 -0.004 0.000 0.283 284 D C -1.262 174.285 176.300 -1.255 0.000 1.242 284 D CA -0.693 52.799 54.000 -0.846 0.000 0.863 284 D CB 1.685 42.297 40.800 -0.314 0.000 1.382 284 D HN 0.071 nan 8.370 nan 0.000 0.444 285 F N -1.023 118.993 119.950 0.110 0.000 2.641 285 F HA 0.453 4.977 4.527 -0.004 0.000 0.308 285 F C -0.498 175.416 175.800 0.191 0.000 1.105 285 F CA -1.203 56.911 58.000 0.189 0.000 0.964 285 F CB 2.409 41.584 39.000 0.291 0.000 1.294 285 F HN 0.085 nan 8.300 nan 0.000 0.442 286 V N 1.885 122.060 119.914 0.434 0.000 2.383 286 V HA 0.452 4.570 4.120 -0.004 0.000 0.275 286 V C 0.131 176.522 176.094 0.494 0.000 1.036 286 V CA -0.566 61.988 62.300 0.423 0.000 0.889 286 V CB 1.185 33.282 31.823 0.456 0.000 0.985 286 V HN 0.883 nan 8.190 nan 0.000 0.459 287 T N 2.422 117.246 114.554 0.450 0.000 2.912 287 T HA 0.897 5.245 4.350 -0.004 0.000 0.280 287 T C -0.211 174.861 174.700 0.619 0.000 0.989 287 T CA -0.382 61.998 62.100 0.467 0.000 0.995 287 T CB 2.093 71.215 68.868 0.423 0.000 1.077 287 T HN 1.073 nan 8.240 nan 0.000 0.531 288 A N 0.703 123.816 122.820 0.487 0.000 2.572 288 A HA 0.613 4.930 4.320 -0.004 0.000 0.295 288 A C 0.420 177.910 177.584 -0.156 0.000 1.072 288 A CA -0.502 51.707 52.037 0.286 0.000 0.691 288 A CB 1.436 20.561 19.000 0.208 0.000 1.291 288 A HN 0.867 nan 8.150 nan 0.000 0.404 289 D N 0.592 120.625 120.400 -0.612 0.000 2.347 289 D HA 0.050 4.688 4.640 -0.004 0.000 0.213 289 D C 0.374 176.393 176.300 -0.468 0.000 0.985 289 D CA 0.937 54.310 54.000 -1.044 0.000 0.879 289 D CB 0.131 40.184 40.800 -1.245 0.000 0.919 289 D HN 0.675 nan 8.370 nan 0.000 0.526 290 K N -1.617 118.644 120.400 -0.232 0.000 2.571 290 K HA 0.252 4.569 4.320 -0.004 0.000 0.289 290 K C -1.487 175.141 176.600 0.047 0.000 1.028 290 K CA -1.003 55.236 56.287 -0.081 0.000 0.895 290 K CB 0.245 32.695 32.500 -0.084 0.000 1.534 290 K HN -0.105 nan 8.250 nan 0.000 0.421 291 F N 2.354 122.283 119.950 -0.036 0.000 2.566 291 F HA 0.207 4.732 4.527 -0.004 0.000 0.349 291 F C -0.627 175.199 175.800 0.043 0.000 1.245 291 F CA 0.432 58.476 58.000 0.072 0.000 1.169 291 F CB 0.179 39.248 39.000 0.115 0.000 1.470 291 F HN 0.489 nan 8.300 nan 0.000 0.634 292 D N 3.865 124.000 120.400 -0.442 0.000 2.769 292 D HA -0.014 4.624 4.640 -0.004 0.000 0.219 292 D C 0.368 175.971 176.300 -1.162 0.000 1.245 292 D CA -0.302 53.249 54.000 -0.748 0.000 0.801 292 D CB 1.787 42.375 40.800 -0.353 0.000 1.598 292 D HN 0.561 nan 8.370 nan 0.000 0.485 293 E N 1.871 120.988 120.200 -1.804 0.000 2.049 293 E HA -0.176 4.171 4.350 -0.004 0.000 0.198 293 E C 0.302 176.550 176.600 -0.587 0.000 1.007 293 E CA 1.240 56.672 56.400 -1.614 0.000 0.809 293 E CB 0.156 29.037 29.700 -1.364 0.000 0.749 293 E HN 0.302 nan 8.360 nan 0.000 0.450 294 N N 0.727 119.169 118.700 -0.429 0.000 2.994 294 N HA 0.195 4.933 4.740 -0.004 0.000 0.306 294 N C -0.935 174.482 175.510 -0.156 0.000 1.348 294 N CA 0.206 53.116 53.050 -0.233 0.000 1.109 294 N CB 1.028 39.402 38.487 -0.188 0.000 1.415 294 N HN 0.122 nan 8.380 nan 0.000 0.529 295 A N 0.738 123.500 122.820 -0.096 0.000 2.279 295 A HA 0.348 4.666 4.320 -0.004 0.000 0.303 295 A C 0.450 178.045 177.584 0.018 0.000 1.108 295 A CA -0.598 51.419 52.037 -0.034 0.000 0.830 295 A CB 1.145 20.163 19.000 0.031 0.000 1.106 295 A HN 0.184 nan 8.150 nan 0.000 0.493 296 K N 1.312 121.701 120.400 -0.018 0.000 2.412 296 K HA 0.274 4.592 4.320 -0.004 0.000 0.281 296 K C 0.337 177.072 176.600 0.224 0.000 1.027 296 K CA 0.310 56.635 56.287 0.064 0.000 0.989 296 K CB 0.374 32.896 32.500 0.035 0.000 0.935 296 K HN 0.836 nan 8.250 nan 0.000 0.475 297 T N -0.742 113.993 114.554 0.303 0.000 2.944 297 T HA 0.693 5.040 4.350 -0.004 0.000 0.284 297 T C 0.416 175.410 174.700 0.490 0.000 1.010 297 T CA -0.776 61.585 62.100 0.435 0.000 1.025 297 T CB 1.904 70.918 68.868 0.244 0.000 1.079 297 T HN 0.625 nan 8.240 nan 0.000 0.516 298 G N 0.439 109.492 108.800 0.422 0.000 2.827 298 G HA2 0.649 4.607 3.960 -0.004 0.000 0.296 298 G HA3 0.649 4.607 3.960 -0.004 0.000 0.296 298 G C -1.698 173.271 174.900 0.115 0.000 1.362 298 G CA -1.187 43.971 45.100 0.097 0.000 0.809 298 G HN 1.022 nan 8.290 nan 0.000 0.522 299 Q N -1.697 118.115 119.800 0.020 0.000 2.484 299 Q HA 0.871 5.209 4.340 -0.004 0.000 0.285 299 Q C -0.772 175.257 176.000 0.049 0.000 1.097 299 Q CA -0.955 54.892 55.803 0.073 0.000 0.802 299 Q CB 2.482 31.251 28.738 0.051 0.000 1.444 299 Q HN 1.409 nan 8.270 nan 0.000 0.429 300 A N 0.433 123.331 122.820 0.130 0.000 2.610 300 A HA 0.877 5.195 4.320 -0.004 0.000 0.291 300 A C -0.984 176.725 177.584 0.209 0.000 1.086 300 A CA -0.149 51.980 52.037 0.152 0.000 0.677 300 A CB 1.631 20.743 19.000 0.186 0.000 1.278 300 A HN 1.088 nan 8.150 nan 0.000 0.414 301 T N -2.185 112.482 114.554 0.189 0.000 2.901 301 T HA 0.548 4.895 4.350 -0.004 0.000 0.293 301 T C 0.928 175.784 174.700 0.260 0.000 1.084 301 T CA 0.040 62.244 62.100 0.173 0.000 1.008 301 T CB 0.830 69.731 68.868 0.055 0.000 1.170 301 T HN 1.015 nan 8.240 nan 0.000 0.509 302 V N 1.372 121.449 119.914 0.271 0.000 2.277 302 V HA -0.230 3.887 4.120 -0.004 0.000 0.253 302 V C 3.127 179.299 176.094 0.129 0.000 1.067 302 V CA 2.821 65.259 62.300 0.230 0.000 1.047 302 V CB -1.586 30.345 31.823 0.180 0.000 0.649 302 V HN 1.088 nan 8.190 nan 0.000 0.447 303 A N 0.407 123.279 122.820 0.087 0.000 1.902 303 A HA -0.192 4.126 4.320 -0.004 0.000 0.217 303 A C 2.491 180.102 177.584 0.045 0.000 1.181 303 A CA 2.378 54.447 52.037 0.053 0.000 0.623 303 A CB -0.671 18.348 19.000 0.032 0.000 0.818 303 A HN 0.718 nan 8.150 nan 0.000 0.443 304 S N -1.605 114.124 115.700 0.049 0.000 2.446 304 S HA 0.407 4.874 4.470 -0.004 0.000 0.225 304 S C 1.216 175.833 174.600 0.030 0.000 1.016 304 S CA 0.894 59.111 58.200 0.029 0.000 0.943 304 S CB -0.862 62.351 63.200 0.021 0.000 0.786 304 S HN 2.111 nan 8.310 nan 0.000 0.508 305 G N 0.791 109.628 108.800 0.061 0.000 2.758 305 G HA2 -0.121 3.837 3.960 -0.004 0.000 0.686 305 G HA3 -0.121 3.837 3.960 -0.004 0.000 0.686 305 G C -0.726 174.190 174.900 0.027 0.000 1.389 305 G CA -0.461 44.665 45.100 0.045 0.000 0.845 305 G HN 0.530 nan 8.290 nan 0.000 0.572 306 I N 2.485 123.053 120.570 -0.005 0.000 2.331 306 I HA 0.293 4.461 4.170 -0.004 0.000 0.292 306 I C -1.655 174.442 176.117 -0.034 0.000 0.998 306 I CA -2.016 59.266 61.300 -0.030 0.000 1.267 306 I CB 1.754 39.700 38.000 -0.091 0.000 1.386 306 I HN 0.272 nan 8.210 nan 0.000 0.476 307 P HA 0.066 nan 4.420 nan 0.000 0.270 307 P C -0.565 176.782 177.300 0.078 0.000 1.223 307 P CA -0.351 62.727 63.100 -0.035 0.000 0.785 307 P CB 0.514 32.107 31.700 -0.178 0.000 0.923 308 A N 1.401 124.268 122.820 0.080 0.000 2.462 308 A HA 0.466 4.783 4.320 -0.004 0.000 0.243 308 A C 1.460 179.157 177.584 0.187 0.000 1.076 308 A CA 0.630 52.720 52.037 0.088 0.000 0.773 308 A CB -1.214 17.814 19.000 0.047 0.000 1.010 308 A HN 0.856 nan 8.150 nan 0.000 0.493 309 G N 0.154 109.029 108.800 0.124 0.000 2.225 309 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.254 309 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.254 309 G C -0.171 174.746 174.900 0.028 0.000 0.988 309 G CA 0.417 45.566 45.100 0.082 0.000 0.625 309 G HN 0.796 nan 8.290 nan 0.000 0.527 310 W N 1.293 122.573 121.300 -0.034 0.000 2.606 310 W HA 0.793 5.451 4.660 -0.004 0.000 0.332 310 W C 0.632 177.098 176.519 -0.089 0.000 1.052 310 W CA -0.908 56.419 57.345 -0.030 0.000 1.223 310 W CB 1.029 30.485 29.460 -0.006 0.000 1.383 310 W HN 0.279 nan 8.180 nan 0.000 0.524 311 M N 1.850 121.516 119.600 0.111 0.000 2.456 311 M HA 0.796 5.274 4.480 -0.004 0.000 0.324 311 M C 0.237 176.516 176.300 -0.034 0.000 1.124 311 M CA -0.891 54.374 55.300 -0.060 0.000 0.959 311 M CB 1.652 34.210 32.600 -0.071 0.000 1.692 311 M HN 0.517 nan 8.290 nan 0.000 0.444 312 G N 2.997 111.646 108.800 -0.252 0.000 2.349 312 G HA2 0.512 4.470 3.960 -0.004 0.000 0.281 312 G HA3 0.512 4.470 3.960 -0.004 0.000 0.281 312 G C 0.031 175.054 174.900 0.206 0.000 1.182 312 G CA -0.682 44.435 45.100 0.028 0.000 0.899 312 G HN 0.884 nan 8.290 nan 0.000 0.455 313 L N 1.437 122.785 121.223 0.209 0.000 2.766 313 L HA 0.352 4.690 4.340 -0.004 0.000 0.242 313 L C 0.059 177.110 176.870 0.302 0.000 1.136 313 L CA 0.058 54.945 54.840 0.078 0.000 0.933 313 L CB 0.490 42.195 42.059 -0.590 0.000 1.241 313 L HN 0.410 nan 8.230 nan 0.000 0.522 314 D N -0.905 119.771 120.400 0.460 0.000 2.663 314 D HA 0.209 4.847 4.640 -0.004 0.000 0.233 314 D C -0.804 175.760 176.300 0.441 0.000 1.240 314 D CA -0.512 53.757 54.000 0.449 0.000 0.774 314 D CB 1.782 42.873 40.800 0.486 0.000 1.443 314 D HN 0.039 nan 8.370 nan 0.000 0.441 315 C N 0.917 120.399 119.300 0.303 0.000 2.563 315 C HA 1.001 5.459 4.460 -0.004 0.000 0.358 315 C C 1.112 176.124 174.990 0.036 0.000 1.336 315 C CA 0.031 59.116 59.018 0.110 0.000 2.454 315 C CB 0.181 27.901 27.740 -0.033 0.000 2.448 315 C HN 0.505 nan 8.230 nan 0.000 0.670 316 G N 0.334 109.053 108.800 -0.136 0.000 2.753 316 G HA2 0.653 4.611 3.960 -0.004 0.000 0.285 316 G HA3 0.653 4.611 3.960 -0.004 0.000 0.285 316 G C -1.678 173.142 174.900 -0.134 0.000 1.344 316 G CA -0.643 44.407 45.100 -0.083 0.000 1.050 316 G HN 0.558 nan 8.290 nan 0.000 0.532 317 P HA -0.092 nan 4.420 nan 0.000 0.218 317 P C 1.141 178.358 177.300 -0.139 0.000 1.149 317 P CA 1.074 64.119 63.100 -0.091 0.000 0.817 317 P CB 0.424 32.093 31.700 -0.052 0.000 0.785 318 E N 0.096 120.195 120.200 -0.169 0.000 2.112 318 E HA -0.062 4.285 4.350 -0.004 0.000 0.190 318 E C 2.041 178.472 176.600 -0.283 0.000 0.979 318 E CA 0.772 57.060 56.400 -0.186 0.000 0.814 318 E CB -0.036 29.568 29.700 -0.160 0.000 0.762 318 E HN 0.139 nan 8.360 nan 0.000 0.460 319 S N 0.560 116.018 115.700 -0.404 0.000 2.368 319 S HA -0.126 4.341 4.470 -0.004 0.000 0.225 319 S C 2.135 176.234 174.600 -0.835 0.000 1.030 319 S CA 1.159 58.953 58.200 -0.677 0.000 0.999 319 S CB -0.214 62.540 63.200 -0.743 0.000 0.844 319 S HN 0.171 nan 8.310 nan 0.000 0.459 320 S N 1.497 116.904 115.700 -0.488 0.000 2.374 320 S HA -0.151 4.317 4.470 -0.004 0.000 0.227 320 S C 1.848 176.349 174.600 -0.166 0.000 1.037 320 S CA 1.270 59.312 58.200 -0.264 0.000 1.024 320 S CB -0.248 62.888 63.200 -0.106 0.000 0.861 320 S HN 0.496 nan 8.310 nan 0.000 0.456 321 K N 0.897 121.198 120.400 -0.166 0.000 2.057 321 K HA -0.055 4.262 4.320 -0.004 0.000 0.207 321 K C 2.137 178.683 176.600 -0.090 0.000 1.049 321 K CA 1.095 57.320 56.287 -0.104 0.000 0.931 321 K CB -0.115 32.328 32.500 -0.095 0.000 0.714 321 K HN 0.267 nan 8.250 nan 0.000 0.440 322 K N -0.380 119.932 120.400 -0.147 0.000 2.155 322 K HA -0.081 4.237 4.320 -0.004 0.000 0.203 322 K C 1.966 178.597 176.600 0.052 0.000 1.052 322 K CA 0.921 57.161 56.287 -0.078 0.000 0.948 322 K CB 0.008 32.433 32.500 -0.124 0.000 0.728 322 K HN 0.099 nan 8.250 nan 0.000 0.448 323 Y N 0.754 120.986 120.300 -0.113 0.000 2.220 323 Y HA -0.037 4.511 4.550 -0.003 0.000 0.291 323 Y C 2.467 178.287 175.900 -0.132 0.000 1.129 323 Y CA 0.286 58.299 58.100 -0.144 0.000 1.161 323 Y CB -0.999 37.354 38.460 -0.178 0.000 0.997 323 Y HN 0.016 nan 8.280 nan 0.000 0.522 324 A N 0.298 123.165 122.820 0.077 0.000 1.908 324 A HA -0.231 4.086 4.320 -0.004 0.000 0.218 324 A C 2.166 179.749 177.584 -0.002 0.000 1.181 324 A CA 1.933 53.977 52.037 0.012 0.000 0.627 324 A CB -0.678 18.321 19.000 -0.002 0.000 0.818 324 A HN 0.524 nan 8.150 nan 0.000 0.445 325 E N -0.335 119.865 120.200 0.000 0.000 2.051 325 E HA -0.144 4.204 4.350 -0.004 0.000 0.192 325 E C 2.388 178.983 176.600 -0.008 0.000 0.991 325 E CA 0.966 57.362 56.400 -0.006 0.000 0.799 325 E CB -0.334 29.361 29.700 -0.009 0.000 0.748 325 E HN 0.631 nan 8.360 nan 0.000 0.449 326 A N 1.169 123.985 122.820 -0.006 0.000 1.883 326 A HA -0.177 4.140 4.320 -0.004 0.000 0.217 326 A C 2.562 180.124 177.584 -0.037 0.000 1.186 326 A CA 1.462 53.483 52.037 -0.026 0.000 0.624 326 A CB -0.873 18.100 19.000 -0.044 0.000 0.822 326 A HN 0.124 nan 8.150 nan 0.000 0.444 327 V N -0.481 119.404 119.914 -0.048 0.000 2.324 327 V HA -0.268 3.850 4.120 -0.004 0.000 0.250 327 V C 2.695 178.777 176.094 -0.020 0.000 1.060 327 V CA 2.528 64.799 62.300 -0.048 0.000 1.042 327 V CB -1.289 30.497 31.823 -0.063 0.000 0.650 327 V HN 0.609 nan 8.190 nan 0.000 0.450 328 T N -0.634 113.911 114.554 -0.015 0.000 2.849 328 T HA -0.188 4.160 4.350 -0.004 0.000 0.270 328 T C 1.927 176.625 174.700 -0.003 0.000 1.066 328 T CA 1.430 63.526 62.100 -0.007 0.000 1.130 328 T CB -0.216 68.648 68.868 -0.007 0.000 0.864 328 T HN 0.492 nan 8.240 nan 0.000 0.481 329 R N 0.371 120.868 120.500 -0.004 0.000 2.246 329 R HA 0.365 4.702 4.340 -0.004 0.000 0.199 329 R C 0.902 177.209 176.300 0.011 0.000 0.984 329 R CA -0.025 56.075 56.100 0.001 0.000 1.015 329 R CB 0.255 30.554 30.300 -0.002 0.000 0.930 329 R HN 0.202 nan 8.270 nan 0.000 0.475 330 A N 1.310 124.139 122.820 0.014 0.000 2.316 330 A HA 0.254 4.571 4.320 -0.004 0.000 0.284 330 A C 0.420 178.024 177.584 0.032 0.000 1.115 330 A CA -0.422 51.637 52.037 0.037 0.000 0.812 330 A CB 0.720 19.749 19.000 0.048 0.000 1.064 330 A HN 0.073 nan 8.150 nan 0.000 0.489 331 K N 0.118 120.542 120.400 0.040 0.000 2.355 331 K HA 0.132 4.450 4.320 -0.004 0.000 0.198 331 K C 0.181 176.790 176.600 0.016 0.000 1.039 331 K CA 0.337 56.636 56.287 0.021 0.000 1.075 331 K CB 0.733 33.239 32.500 0.010 0.000 0.870 331 K HN 0.787 nan 8.250 nan 0.000 0.540 332 Q N 0.824 120.655 119.800 0.050 0.000 2.340 332 Q HA 0.464 4.802 4.340 -0.004 0.000 0.276 332 Q C -1.797 174.316 176.000 0.187 0.000 1.048 332 Q CA -0.511 55.312 55.803 0.034 0.000 0.832 332 Q CB 1.938 30.595 28.738 -0.135 0.000 1.373 332 Q HN 0.046 nan 8.270 nan 0.000 0.409 333 I N 3.041 123.706 120.570 0.159 0.000 2.534 333 I HA 0.422 4.590 4.170 -0.004 0.000 0.288 333 I C -1.021 175.247 176.117 0.253 0.000 1.077 333 I CA -0.993 60.436 61.300 0.214 0.000 1.051 333 I CB 2.292 40.356 38.000 0.105 0.000 1.234 333 I HN 0.346 nan 8.210 nan 0.000 0.425 334 V N 5.086 125.220 119.914 0.367 0.000 2.448 334 V HA 0.395 4.512 4.120 -0.004 0.000 0.295 334 V C -1.316 174.962 176.094 0.308 0.000 1.025 334 V CA -0.423 62.082 62.300 0.342 0.000 0.859 334 V CB 2.059 34.161 31.823 0.465 0.000 0.988 334 V HN 0.674 nan 8.190 nan 0.000 0.431 335 W N 6.412 127.757 121.300 0.075 0.000 2.463 335 W HA 0.525 5.183 4.660 -0.004 0.000 0.316 335 W C -0.836 175.693 176.519 0.016 0.000 1.004 335 W CA -1.214 56.134 57.345 0.005 0.000 1.309 335 W CB 1.168 30.603 29.460 -0.041 0.000 1.288 335 W HN 0.531 nan 8.180 nan 0.000 0.423 336 N N 3.744 122.605 118.700 0.269 0.000 2.399 336 N HA 0.561 5.299 4.740 -0.004 0.000 0.284 336 N C -0.395 175.146 175.510 0.051 0.000 1.025 336 N CA 0.483 53.568 53.050 0.058 0.000 0.885 336 N CB 1.928 40.459 38.487 0.073 0.000 1.339 336 N HN 0.773 nan 8.380 nan 0.000 0.487 337 G N 3.624 112.367 108.800 -0.095 0.000 3.209 337 G HA2 -0.137 3.821 3.960 -0.004 0.000 0.686 337 G HA3 -0.137 3.821 3.960 -0.004 0.000 0.686 337 G C -3.050 171.860 174.900 0.016 0.000 1.065 337 G CA -0.966 44.112 45.100 -0.037 0.000 0.812 337 G HN 0.444 nan 8.290 nan 0.000 0.573 338 P HA 0.327 nan 4.420 nan 0.000 0.272 338 P C 1.195 178.567 177.300 0.120 0.000 1.230 338 P CA 0.412 63.452 63.100 -0.100 0.000 0.788 338 P CB 1.306 32.748 31.700 -0.430 0.000 0.949 339 V N -1.772 118.258 119.914 0.193 0.000 3.646 339 V HA 0.475 4.593 4.120 -0.004 0.000 0.277 339 V C 0.676 176.898 176.094 0.213 0.000 1.274 339 V CA 0.854 63.260 62.300 0.178 0.000 1.164 339 V CB -0.782 31.145 31.823 0.173 0.000 0.926 339 V HN 0.776 nan 8.190 nan 0.000 0.442 340 G N -0.839 108.098 108.800 0.227 0.000 2.554 340 G HA2 0.463 4.421 3.960 -0.004 0.000 0.306 340 G HA3 0.463 4.421 3.960 -0.004 0.000 0.306 340 G C -1.189 173.895 174.900 0.307 0.000 1.320 340 G CA -0.106 45.166 45.100 0.287 0.000 0.800 340 G HN 0.209 nan 8.290 nan 0.000 0.481 341 V N 2.285 122.382 119.914 0.306 0.000 2.153 341 V HA 0.175 4.293 4.120 -0.004 0.000 0.250 341 V C 1.149 177.387 176.094 0.240 0.000 1.334 341 V CA 0.068 62.476 62.300 0.179 0.000 1.249 341 V CB -1.278 30.542 31.823 -0.006 0.000 1.371 341 V HN 0.626 nan 8.190 nan 0.000 0.498 342 F N 0.440 120.422 119.950 0.053 0.000 2.661 342 F HA 0.097 4.621 4.527 -0.005 0.000 0.298 342 F C 1.584 177.418 175.800 0.056 0.000 1.137 342 F CA 0.496 58.556 58.000 0.100 0.000 1.454 342 F CB -0.130 38.928 39.000 0.096 0.000 1.103 342 F HN 0.342 nan 8.300 nan 0.000 0.577 343 E N 0.076 119.919 120.200 -0.595 0.000 2.268 343 E HA -0.120 4.228 4.350 -0.004 0.000 0.195 343 E C -0.108 176.459 176.600 -0.055 0.000 0.995 343 E CA 0.488 56.581 56.400 -0.512 0.000 0.836 343 E CB -0.001 29.361 29.700 -0.562 0.000 0.763 343 E HN 0.367 nan 8.360 nan 0.000 0.491 344 W N 0.857 122.180 121.300 0.039 0.000 2.391 344 W HA 0.173 4.831 4.660 -0.003 0.000 0.311 344 W C 1.172 177.725 176.519 0.057 0.000 1.087 344 W CA -1.309 56.086 57.345 0.083 0.000 1.209 344 W CB 1.107 30.715 29.460 0.248 0.000 1.273 344 W HN -0.046 nan 8.180 nan 0.000 0.482 345 E N 3.181 123.497 120.200 0.193 0.000 2.130 345 E HA -0.204 4.144 4.350 -0.004 0.000 0.196 345 E C 2.071 178.657 176.600 -0.023 0.000 0.998 345 E CA 2.180 58.627 56.400 0.078 0.000 0.806 345 E CB -0.013 29.705 29.700 0.029 0.000 0.738 345 E HN 0.443 nan 8.360 nan 0.000 0.459 346 A N -0.719 121.959 122.820 -0.236 0.000 2.024 346 A HA -0.113 4.205 4.320 -0.004 0.000 0.220 346 A C 1.309 178.538 177.584 -0.592 0.000 1.164 346 A CA 1.365 53.022 52.037 -0.634 0.000 0.643 346 A CB -0.492 17.787 19.000 -1.201 0.000 0.806 346 A HN 0.350 nan 8.150 nan 0.000 0.451 347 F N -2.263 117.848 119.950 0.268 0.000 2.805 347 F HA 0.492 5.016 4.527 -0.004 0.000 0.317 347 F C 1.550 177.514 175.800 0.274 0.000 1.146 347 F CA 0.206 58.377 58.000 0.284 0.000 1.265 347 F CB 0.470 39.682 39.000 0.353 0.000 0.992 347 F HN 0.159 nan 8.300 nan 0.000 0.511 348 A N -0.032 122.990 122.820 0.336 0.000 2.220 348 A HA 0.144 4.462 4.320 -0.004 0.000 0.211 348 A C 2.147 179.886 177.584 0.258 0.000 1.176 348 A CA 0.117 52.349 52.037 0.324 0.000 0.834 348 A CB -0.129 19.029 19.000 0.264 0.000 0.868 348 A HN 0.284 nan 8.150 nan 0.000 0.488 349 R N -0.266 120.357 120.500 0.205 0.000 2.092 349 R HA -0.085 4.253 4.340 -0.004 0.000 0.231 349 R C 2.321 178.715 176.300 0.157 0.000 1.119 349 R CA 1.183 57.375 56.100 0.154 0.000 0.970 349 R CB -0.429 29.938 30.300 0.111 0.000 0.864 349 R HN 0.501 nan 8.270 nan 0.000 0.440 350 G N 0.098 109.009 108.800 0.184 0.000 2.446 350 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.217 350 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.217 350 G C 1.331 176.354 174.900 0.204 0.000 1.168 350 G CA 1.370 46.577 45.100 0.177 0.000 0.771 350 G HN 0.259 nan 8.290 nan 0.000 0.551 351 T N 0.944 115.643 114.554 0.243 0.000 2.746 351 T HA -0.070 4.278 4.350 -0.004 0.000 0.267 351 T C 2.332 177.199 174.700 0.277 0.000 1.039 351 T CA 1.513 63.778 62.100 0.274 0.000 1.142 351 T CB -0.158 68.821 68.868 0.185 0.000 0.866 351 T HN 0.340 nan 8.240 nan 0.000 0.444 352 K N 1.324 121.857 120.400 0.221 0.000 2.057 352 K HA 0.095 4.412 4.320 -0.004 0.000 0.206 352 K C 2.770 179.460 176.600 0.150 0.000 1.050 352 K CA 1.060 57.456 56.287 0.181 0.000 0.935 352 K CB -0.349 32.243 32.500 0.152 0.000 0.715 352 K HN 0.278 nan 8.250 nan 0.000 0.439 353 A N 1.941 124.838 122.820 0.128 0.000 1.873 353 A HA -0.208 4.110 4.320 -0.004 0.000 0.218 353 A C 2.141 179.772 177.584 0.078 0.000 1.193 353 A CA 1.421 53.512 52.037 0.089 0.000 0.629 353 A CB -0.716 18.327 19.000 0.072 0.000 0.826 353 A HN 0.204 nan 8.150 nan 0.000 0.447 354 L N -1.287 119.983 121.223 0.079 0.000 2.042 354 L HA -0.167 4.171 4.340 -0.004 0.000 0.210 354 L C 2.463 179.352 176.870 0.033 0.000 1.076 354 L CA 2.725 57.535 54.840 -0.050 0.000 0.749 354 L CB -0.826 41.049 42.059 -0.307 0.000 0.893 354 L HN 0.486 nan 8.230 nan 0.000 0.432 355 M N -0.330 119.428 119.600 0.264 0.000 2.108 355 M HA -0.225 4.253 4.480 -0.004 0.000 0.261 355 M C 1.731 178.123 176.300 0.153 0.000 1.066 355 M CA 1.793 57.278 55.300 0.309 0.000 1.107 355 M CB -0.670 32.091 32.600 0.267 0.000 1.356 355 M HN 0.305 nan 8.290 nan 0.000 0.406 356 D N -0.209 120.255 120.400 0.107 0.000 2.117 356 D HA -0.166 4.472 4.640 -0.004 0.000 0.197 356 D C 1.929 178.258 176.300 0.047 0.000 0.987 356 D CA 1.233 55.274 54.000 0.068 0.000 0.829 356 D CB -0.432 40.401 40.800 0.055 0.000 0.961 356 D HN 0.441 nan 8.370 nan 0.000 0.460 357 E N 0.510 120.729 120.200 0.032 0.000 2.110 357 E HA -0.081 4.267 4.350 -0.004 0.000 0.193 357 E C 2.428 179.034 176.600 0.010 0.000 0.988 357 E CA 0.296 56.700 56.400 0.008 0.000 0.804 357 E CB -0.194 29.495 29.700 -0.019 0.000 0.745 357 E HN 0.181 nan 8.360 nan 0.000 0.458 358 V N 0.916 120.847 119.914 0.028 0.000 2.453 358 V HA -0.164 3.954 4.120 -0.004 0.000 0.247 358 V C 2.501 178.631 176.094 0.060 0.000 1.048 358 V CA 0.925 63.258 62.300 0.055 0.000 1.049 358 V CB -0.278 31.628 31.823 0.139 0.000 0.672 358 V HN 0.048 nan 8.190 nan 0.000 0.457 359 V N -0.089 119.864 119.914 0.064 0.000 2.307 359 V HA -0.255 3.863 4.120 -0.004 0.000 0.245 359 V C 2.448 178.560 176.094 0.029 0.000 1.045 359 V CA 1.950 64.276 62.300 0.044 0.000 1.024 359 V CB -0.666 31.184 31.823 0.045 0.000 0.651 359 V HN 0.525 nan 8.190 nan 0.000 0.449 360 K N 0.246 120.662 120.400 0.026 0.000 2.103 360 K HA -0.171 4.146 4.320 -0.004 0.000 0.207 360 K C 2.283 178.892 176.600 0.013 0.000 1.048 360 K CA 1.515 57.813 56.287 0.017 0.000 0.930 360 K CB -0.417 32.092 32.500 0.014 0.000 0.716 360 K HN 0.490 nan 8.250 nan 0.000 0.444 361 A N 1.222 124.051 122.820 0.014 0.000 1.877 361 A HA -0.154 4.164 4.320 -0.004 0.000 0.216 361 A C 2.270 179.862 177.584 0.013 0.000 1.186 361 A CA 2.072 54.115 52.037 0.011 0.000 0.620 361 A CB -1.039 17.967 19.000 0.010 0.000 0.822 361 A HN 0.275 nan 8.150 nan 0.000 0.443 362 T N 0.511 115.075 114.554 0.017 0.000 2.635 362 T HA -0.176 4.172 4.350 -0.004 0.000 0.267 362 T C 2.153 176.859 174.700 0.011 0.000 1.040 362 T CA 1.881 63.990 62.100 0.015 0.000 1.156 362 T CB -0.567 68.310 68.868 0.016 0.000 0.863 362 T HN 0.461 nan 8.240 nan 0.000 0.430 363 S N 1.681 117.387 115.700 0.011 0.000 2.420 363 S HA -0.151 4.317 4.470 -0.004 0.000 0.237 363 S C 1.801 176.405 174.600 0.006 0.000 1.023 363 S CA 1.380 59.586 58.200 0.008 0.000 0.991 363 S CB -0.232 62.973 63.200 0.009 0.000 0.792 363 S HN 0.672 nan 8.310 nan 0.000 0.488 364 R N 0.516 121.020 120.500 0.006 0.000 2.426 364 R HA 0.494 4.831 4.340 -0.004 0.000 0.263 364 R C 1.017 177.319 176.300 0.003 0.000 0.961 364 R CA 0.562 56.664 56.100 0.004 0.000 1.086 364 R CB -0.649 29.654 30.300 0.004 0.000 1.186 364 R HN 0.163 nan 8.270 nan 0.000 0.537 365 G N -0.762 108.040 108.800 0.004 0.000 2.179 365 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.220 365 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.220 365 G C 0.169 175.070 174.900 0.003 0.000 0.990 365 G CA -0.204 44.897 45.100 0.002 0.000 0.646 365 G HN 0.510 nan 8.290 nan 0.000 0.517 366 C N 2.264 121.567 119.300 0.006 0.000 2.644 366 C HA 0.576 5.034 4.460 -0.004 0.000 0.417 366 C C 1.075 176.071 174.990 0.010 0.000 1.304 366 C CA -0.866 58.157 59.018 0.009 0.000 2.035 366 C CB -0.617 27.131 27.740 0.014 0.000 2.673 366 C HN 0.363 nan 8.230 nan 0.000 0.602 367 I N 6.463 127.035 120.570 0.004 0.000 2.322 367 I HA 0.238 4.405 4.170 -0.004 0.000 0.292 367 I C 0.745 176.867 176.117 0.008 0.000 1.060 367 I CA 0.560 61.864 61.300 0.007 0.000 1.309 367 I CB 0.459 38.451 38.000 -0.013 0.000 1.415 367 I HN 0.823 nan 8.210 nan 0.000 0.492 368 T N 5.332 119.891 114.554 0.007 0.000 2.809 368 T HA 0.739 5.086 4.350 -0.004 0.000 0.284 368 T C -0.387 174.300 174.700 -0.022 0.000 0.992 368 T CA -0.622 61.491 62.100 0.023 0.000 0.957 368 T CB 1.413 70.305 68.868 0.040 0.000 0.942 368 T HN 0.288 nan 8.240 nan 0.000 0.439 369 I N 4.912 125.481 120.570 -0.001 0.000 2.382 369 I HA 0.536 4.703 4.170 -0.004 0.000 0.286 369 I C -0.047 176.094 176.117 0.039 0.000 1.002 369 I CA -1.200 60.063 61.300 -0.061 0.000 1.135 369 I CB 1.413 39.315 38.000 -0.163 0.000 1.288 369 I HN 0.755 nan 8.210 nan 0.000 0.448 370 I N 1.843 122.390 120.570 -0.038 0.000 3.067 370 I HA 0.961 5.128 4.170 -0.004 0.000 0.312 370 I C 0.219 176.262 176.117 -0.124 0.000 1.073 370 I CA -0.419 60.835 61.300 -0.077 0.000 1.016 370 I CB 2.150 40.065 38.000 -0.143 0.000 1.227 370 I HN 0.535 nan 8.210 nan 0.000 0.456 371 G N 1.160 109.841 108.800 -0.197 0.000 3.306 371 G HA2 0.820 4.778 3.960 -0.004 0.000 0.202 371 G HA3 0.820 4.778 3.960 -0.004 0.000 0.202 371 G C -0.165 174.651 174.900 -0.140 0.000 1.673 371 G CA -0.378 44.658 45.100 -0.107 0.000 0.776 371 G HN 1.239 nan 8.290 nan 0.000 0.740 387 K N 0.796 121.189 120.400 -0.010 0.000 2.353 387 K HA 0.292 4.610 4.320 -0.004 0.000 0.195 387 K C 0.590 177.190 176.600 -0.000 0.000 1.031 387 K CA 0.609 56.896 56.287 -0.000 0.000 1.079 387 K CB 2.126 34.631 32.500 0.009 0.000 0.857 387 K HN 0.369 nan 8.250 nan 0.000 0.535 388 V N -3.101 116.802 119.914 -0.017 0.000 3.074 388 V HA 0.348 4.466 4.120 -0.004 0.000 0.314 388 V C 1.233 177.298 176.094 -0.049 0.000 1.117 388 V CA -0.763 61.524 62.300 -0.022 0.000 1.014 388 V CB 1.874 33.685 31.823 -0.020 0.000 1.057 388 V HN -0.112 nan 8.190 nan 0.000 0.438 389 S N 0.307 115.974 115.700 -0.054 0.000 2.370 389 S HA -0.095 4.373 4.470 -0.004 0.000 0.226 389 S C 0.504 174.976 174.600 -0.214 0.000 1.033 389 S CA 2.243 60.400 58.200 -0.072 0.000 1.011 389 S CB -0.463 62.726 63.200 -0.019 0.000 0.852 389 S HN 1.145 nan 8.310 nan 0.000 0.457 390 H N -0.701 118.096 119.070 -0.454 0.000 3.099 390 H HA 0.472 5.022 4.556 -0.009 0.000 0.342 390 H C -1.795 173.315 175.328 -0.364 0.000 1.054 390 H CA -0.630 55.043 56.048 -0.625 0.000 1.328 390 H CB 0.952 29.887 29.762 -1.379 0.000 1.876 390 H HN -0.095 nan 8.280 nan 0.000 0.495 391 V N 4.250 123.762 119.914 -0.670 0.000 2.328 391 V HA 0.352 4.470 4.120 -0.004 0.000 0.278 391 V C 0.630 176.319 176.094 -0.675 0.000 1.021 391 V CA -0.642 61.356 62.300 -0.503 0.000 0.838 391 V CB 0.915 32.579 31.823 -0.266 0.000 0.999 391 V HN 0.827 nan 8.190 nan 0.000 0.447 392 S N 3.225 118.629 115.700 -0.493 0.000 2.580 392 S HA 0.218 4.686 4.470 -0.004 0.000 0.274 392 S C 1.326 175.926 174.600 0.000 0.000 1.329 392 S CA 0.231 58.319 58.200 -0.186 0.000 1.036 392 S CB 1.114 64.470 63.200 0.260 0.000 0.919 392 S HN 1.014 nan 8.310 nan 0.000 0.515 393 T N 0.758 115.397 114.554 0.141 0.000 3.086 393 T HA 0.309 4.656 4.350 -0.004 0.000 0.250 393 T C 0.723 175.569 174.700 0.244 0.000 1.074 393 T CA 0.167 62.370 62.100 0.172 0.000 0.988 393 T CB 0.133 69.122 68.868 0.200 0.000 0.988 393 T HN 0.640 nan 8.240 nan 0.000 0.530 394 G N 0.117 109.135 108.800 0.364 0.000 4.782 394 G HA2 0.533 4.491 3.960 -0.004 0.000 0.327 394 G HA3 0.533 4.491 3.960 -0.004 0.000 0.327 394 G C 0.983 175.930 174.900 0.079 0.000 1.466 394 G CA -0.136 45.083 45.100 0.198 0.000 1.017 394 G HN 0.333 nan 8.290 nan 0.000 0.543 395 G N 1.700 110.522 108.800 0.038 0.000 2.802 395 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.222 395 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.222 395 G C 1.743 176.570 174.900 -0.121 0.000 1.248 395 G CA 1.611 46.695 45.100 -0.026 0.000 0.787 395 G HN 0.817 nan 8.290 nan 0.000 0.643 396 G N 0.331 109.021 108.800 -0.183 0.000 2.430 396 G HA2 0.229 4.187 3.960 -0.004 0.000 0.216 396 G HA3 0.229 4.187 3.960 -0.004 0.000 0.216 396 G C 2.035 176.506 174.900 -0.715 0.000 1.146 396 G CA 1.293 46.196 45.100 -0.329 0.000 0.793 396 G HN 0.788 nan 8.290 nan 0.000 0.537 397 A N 1.713 124.040 122.820 -0.821 0.000 1.883 397 A HA -0.084 4.234 4.320 -0.004 0.000 0.217 397 A C 2.767 180.003 177.584 -0.579 0.000 1.186 397 A CA 2.734 54.254 52.037 -0.861 0.000 0.624 397 A CB -0.884 17.572 19.000 -0.907 0.000 0.822 397 A HN 0.709 nan 8.150 nan 0.000 0.444 398 S N -0.177 115.268 115.700 -0.426 0.000 2.382 398 S HA -0.145 4.322 4.470 -0.004 0.000 0.228 398 S C 1.927 176.318 174.600 -0.349 0.000 1.027 398 S CA 1.331 59.260 58.200 -0.452 0.000 0.991 398 S CB -0.795 62.075 63.200 -0.550 0.000 0.823 398 S HN 0.495 nan 8.310 nan 0.000 0.469 399 L N 1.817 122.887 121.223 -0.254 0.000 1.989 399 L HA -0.156 4.182 4.340 -0.004 0.000 0.211 399 L C 2.667 179.437 176.870 -0.167 0.000 1.071 399 L CA 2.087 56.825 54.840 -0.169 0.000 0.749 399 L CB -0.577 41.398 42.059 -0.141 0.000 0.890 399 L HN 0.313 nan 8.230 nan 0.000 0.431 400 E N -0.265 119.800 120.200 -0.225 0.000 2.070 400 E HA -0.293 4.055 4.350 -0.004 0.000 0.197 400 E C 2.325 178.857 176.600 -0.113 0.000 1.004 400 E CA 1.687 57.993 56.400 -0.155 0.000 0.805 400 E CB -0.398 29.210 29.700 -0.152 0.000 0.744 400 E HN 0.548 nan 8.360 nan 0.000 0.451 401 L N 0.651 121.785 121.223 -0.149 0.000 1.997 401 L HA -0.275 4.063 4.340 -0.004 0.000 0.216 401 L C 2.526 179.365 176.870 -0.051 0.000 1.074 401 L CA 1.351 56.134 54.840 -0.095 0.000 0.763 401 L CB -0.301 41.663 42.059 -0.158 0.000 0.890 401 L HN 0.209 nan 8.230 nan 0.000 0.434 402 L N -0.973 120.207 121.223 -0.073 0.000 2.156 402 L HA -0.185 4.153 4.340 -0.004 0.000 0.208 402 L C 2.344 179.220 176.870 0.010 0.000 1.095 402 L CA 0.911 55.753 54.840 0.002 0.000 0.770 402 L CB -0.447 41.619 42.059 0.011 0.000 0.914 402 L HN 0.283 nan 8.230 nan 0.000 0.439 403 E N 0.229 120.419 120.200 -0.016 0.000 2.265 403 E HA -0.128 4.220 4.350 -0.004 0.000 0.196 403 E C 1.415 178.016 176.600 0.002 0.000 0.996 403 E CA 0.665 57.060 56.400 -0.008 0.000 0.832 403 E CB -0.109 29.579 29.700 -0.020 0.000 0.756 403 E HN 0.588 nan 8.360 nan 0.000 0.491 404 G N 1.582 110.385 108.800 0.005 0.000 2.131 404 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.223 404 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.223 404 G C -0.031 174.874 174.900 0.007 0.000 0.990 404 G CA -0.035 45.074 45.100 0.015 0.000 0.671 404 G HN 0.105 nan 8.290 nan 0.000 0.521 405 K N -0.152 120.245 120.400 -0.004 0.000 2.154 405 K HA 0.550 4.868 4.320 -0.004 0.000 0.264 405 K C 0.658 177.257 176.600 -0.001 0.000 1.008 405 K CA -0.688 55.596 56.287 -0.005 0.000 0.937 405 K CB 1.847 34.339 32.500 -0.014 0.000 1.002 405 K HN 0.005 nan 8.250 nan 0.000 0.469 406 V N 3.389 123.304 119.914 0.002 0.000 2.686 406 V HA 0.068 4.186 4.120 -0.004 0.000 0.295 406 V C 0.115 176.211 176.094 0.003 0.000 1.055 406 V CA -0.291 62.014 62.300 0.007 0.000 1.050 406 V CB 0.626 32.453 31.823 0.006 0.000 0.984 406 V HN 0.486 nan 8.190 nan 0.000 0.482 407 L N 7.914 129.142 121.223 0.010 0.000 2.259 407 L HA 0.288 4.625 4.340 -0.004 0.000 0.288 407 L C -1.526 175.346 176.870 0.004 0.000 1.051 407 L CA -1.496 53.346 54.840 0.004 0.000 0.824 407 L CB 1.203 43.267 42.059 0.009 0.000 1.206 407 L HN 0.483 nan 8.230 nan 0.000 0.429 408 P HA -0.130 nan 4.420 nan 0.000 0.216 408 P C 1.565 178.865 177.300 0.000 0.000 1.150 408 P CA 0.971 64.062 63.100 -0.015 0.000 0.837 408 P CB 0.298 31.974 31.700 -0.040 0.000 0.786 409 G N -0.571 108.227 108.800 -0.004 0.000 2.448 409 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.219 409 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.219 409 G C 1.480 176.416 174.900 0.061 0.000 1.127 409 G CA 0.614 45.733 45.100 0.032 0.000 0.766 409 G HN 0.192 nan 8.290 nan 0.000 0.552 410 V N 0.477 120.424 119.914 0.055 0.000 2.426 410 V HA -0.044 4.074 4.120 -0.004 0.000 0.242 410 V C 2.326 178.451 176.094 0.052 0.000 1.036 410 V CA 1.735 64.076 62.300 0.068 0.000 1.044 410 V CB -0.242 31.630 31.823 0.081 0.000 0.688 410 V HN 0.331 nan 8.190 nan 0.000 0.462 411 D N 0.786 121.209 120.400 0.038 0.000 2.158 411 D HA -0.185 4.453 4.640 -0.004 0.000 0.197 411 D C 2.076 178.393 176.300 0.027 0.000 0.995 411 D CA 1.518 55.535 54.000 0.028 0.000 0.846 411 D CB -0.099 40.711 40.800 0.018 0.000 0.941 411 D HN 0.378 nan 8.370 nan 0.000 0.456 412 A N -0.084 122.755 122.820 0.031 0.000 2.070 412 A HA -0.022 4.296 4.320 -0.004 0.000 0.220 412 A C 1.118 178.731 177.584 0.049 0.000 1.159 412 A CA 0.431 52.486 52.037 0.029 0.000 0.656 412 A CB -0.659 18.358 19.000 0.029 0.000 0.800 412 A HN 0.301 nan 8.150 nan 0.000 0.453 413 L N 0.407 121.672 121.223 0.071 0.000 2.483 413 L HA 0.027 4.365 4.340 -0.004 0.000 0.277 413 L C 0.681 177.581 176.870 0.049 0.000 1.248 413 L CA -0.431 54.458 54.840 0.080 0.000 0.825 413 L CB 0.147 42.246 42.059 0.066 0.000 1.096 413 L HN 0.121 nan 8.230 nan 0.000 0.512 414 S N 1.036 116.765 115.700 0.048 0.000 2.562 414 S HA 0.109 4.576 4.470 -0.004 0.000 0.281 414 S C -0.032 174.581 174.600 0.021 0.000 1.333 414 S CA -0.737 57.480 58.200 0.029 0.000 1.052 414 S CB 0.210 63.427 63.200 0.029 0.000 0.884 414 S HN 0.458 nan 8.310 nan 0.000 0.506 415 N N 2.164 120.874 118.700 0.016 0.000 2.529 415 N HA 0.580 5.318 4.740 -0.004 0.000 0.278 415 N C 0.241 175.758 175.510 0.010 0.000 1.146 415 N CA -0.125 52.932 53.050 0.013 0.000 0.980 415 N CB 0.513 39.006 38.487 0.010 0.000 1.124 415 N HN 0.772 nan 8.380 nan 0.000 0.458 416 I N 0.000 120.575 120.570 0.009 0.000 2.984 416 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 416 I CA 0.000 61.304 61.300 0.007 0.000 1.566 416 I CB 0.000 38.004 38.000 0.006 0.000 1.214 416 I HN 0.000 nan 8.210 nan 0.000 0.494