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 1ayr_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKANKPAPNH VIFKKISRDK SVTIYLGKRD YIDHVERVEP VDGVVLVDPE DATA SEQUENCE LVKGKRVYVS LTCAFRYGQE DIDVMGLSFR RDLYFSQVQV FPPVGASGAT DATA SEQUENCE TRLQESLIKK LGANTYPFLL TFPDYLPCSV MLQPAPQDVG KSCGVDFEIK DATA SEQUENCE AFATHSTDVE EDKIPKKSSV RLLIRKVQHA PRDMGPQPRA EASWQFFMSD DATA SEQUENCE KPLRLAVSLS KEIYYHGEPI PVTVAVTNST EKTVKKIKVL VEQVTNVVLY DATA SEQUENCE SSDYYIKTVA AEEAQEKVPP NSSLTKTLTL VPLLANNRER RGIALDGKIK DATA SEQUENCE HEDTNLASST IIKEGIDKTV MGILVSYQIK VKLTVSGLLG ELTSSEVATE DATA SEQUENCE VPFRLMHPQP EDPDTAKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.207 176.300 -0.156 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 K N 1.861 122.079 120.400 -0.304 0.000 2.154 2 K HA 0.721 5.040 4.320 -0.002 0.000 0.264 2 K C -0.375 176.073 176.600 -0.253 0.000 1.008 2 K CA 0.173 56.131 56.287 -0.548 0.000 0.937 2 K CB 1.418 33.491 32.500 -0.711 0.000 1.002 2 K HN 0.231 nan 8.250 nan 0.000 0.469 3 A N 2.790 125.498 122.820 -0.187 0.000 2.302 3 A HA 0.368 4.686 4.320 -0.002 0.000 0.285 3 A C -0.233 177.303 177.584 -0.080 0.000 1.105 3 A CA -0.502 51.486 52.037 -0.083 0.000 0.816 3 A CB 0.184 19.163 19.000 -0.035 0.000 1.067 3 A HN 0.952 nan 8.150 nan 0.000 0.489 4 N N -0.158 118.538 118.700 -0.008 0.000 3.856 4 N HA -0.062 4.676 4.740 -0.002 0.000 0.108 4 N C -1.434 174.211 175.510 0.224 0.000 0.827 4 N CA -0.190 52.889 53.050 0.048 0.000 3.281 4 N CB -0.508 37.888 38.487 -0.151 0.000 1.226 4 N HN 0.783 nan 8.380 nan 0.000 0.813 5 K N 1.041 121.523 120.400 0.136 0.000 2.356 5 K HA -0.130 4.189 4.320 -0.002 0.000 0.252 5 K C -2.151 174.541 176.600 0.153 0.000 1.187 5 K CA -0.014 56.349 56.287 0.127 0.000 1.227 5 K CB -0.199 32.340 32.500 0.065 0.000 0.758 5 K HN 0.219 nan 8.250 nan 0.000 0.510 6 P HA 0.202 nan 4.420 nan 0.000 0.286 6 P C -1.065 176.211 177.300 -0.039 0.000 1.293 6 P CA -0.621 62.457 63.100 -0.036 0.000 0.770 6 P CB 0.811 32.420 31.700 -0.151 0.000 1.206 7 A N -0.477 122.278 122.820 -0.110 0.000 2.500 7 A HA 0.566 4.885 4.320 -0.002 0.000 0.291 7 A C -2.914 174.579 177.584 -0.152 0.000 1.048 7 A CA -1.057 50.936 52.037 -0.073 0.000 0.791 7 A CB 0.656 19.652 19.000 -0.006 0.000 1.309 7 A HN 0.351 nan 8.150 nan 0.000 0.397 8 P HA 0.473 nan 4.420 nan 0.000 0.278 8 P C -0.348 176.861 177.300 -0.152 0.000 1.238 8 P CA -0.062 62.945 63.100 -0.155 0.000 0.794 8 P CB 1.491 33.133 31.700 -0.096 0.000 0.955 9 N N -0.255 118.337 118.700 -0.180 0.000 2.228 9 N HA -0.031 4.708 4.740 -0.002 0.000 0.299 9 N C 0.952 176.465 175.510 0.005 0.000 0.829 9 N CA 0.410 53.400 53.050 -0.100 0.000 0.772 9 N CB 0.544 38.937 38.487 -0.157 0.000 2.041 9 N HN 0.655 nan 8.380 nan 0.000 1.019 10 H N -1.355 117.661 119.070 -0.089 0.000 1.762 10 H HA 0.453 5.008 4.556 -0.002 0.000 0.147 10 H C -0.318 174.939 175.328 -0.118 0.000 1.063 10 H CA 0.327 56.323 56.048 -0.086 0.000 1.081 10 H CB 2.196 31.910 29.762 -0.079 0.000 0.814 10 H HN -0.149 nan 8.280 nan 0.000 0.296 11 V N 2.245 121.868 119.914 -0.485 0.000 3.029 11 V HA 0.215 4.333 4.120 -0.002 0.000 0.252 11 V C -1.229 174.436 176.094 -0.715 0.000 1.161 11 V CA -0.372 61.650 62.300 -0.463 0.000 0.948 11 V CB 1.684 33.346 31.823 -0.268 0.000 1.055 11 V HN 0.288 nan 8.190 nan 0.000 0.496 12 I N 4.522 124.685 120.570 -0.678 0.000 2.465 12 I HA 0.586 4.754 4.170 -0.002 0.000 0.291 12 I C -0.769 175.066 176.117 -0.471 0.000 1.014 12 I CA -0.600 60.375 61.300 -0.541 0.000 1.093 12 I CB 2.163 40.003 38.000 -0.266 0.000 1.267 12 I HN 0.365 nan 8.210 nan 0.000 0.431 13 F N 5.043 125.037 119.950 0.072 0.000 2.394 13 F HA 0.472 4.998 4.527 -0.002 0.000 0.340 13 F C 0.397 176.238 175.800 0.069 0.000 1.105 13 F CA -0.613 57.427 58.000 0.067 0.000 1.124 13 F CB 0.925 39.957 39.000 0.053 0.000 1.145 13 F HN 0.343 nan 8.300 nan 0.000 0.505 14 K N 1.692 122.184 120.400 0.153 0.000 2.385 14 K HA 0.748 5.066 4.320 -0.002 0.000 0.248 14 K C -1.465 175.081 176.600 -0.090 0.000 0.955 14 K CA -1.194 55.022 56.287 -0.118 0.000 0.816 14 K CB 2.825 35.181 32.500 -0.240 0.000 1.250 14 K HN 0.524 nan 8.250 nan 0.000 0.434 15 K N 2.784 123.076 120.400 -0.180 0.000 2.588 15 K HA 0.320 4.639 4.320 -0.002 0.000 0.250 15 K C -1.502 175.029 176.600 -0.114 0.000 0.972 15 K CA -0.522 55.709 56.287 -0.092 0.000 0.821 15 K CB 1.421 33.901 32.500 -0.034 0.000 1.249 15 K HN 0.702 nan 8.250 nan 0.000 0.442 16 I N 2.343 122.868 120.570 -0.076 0.000 2.428 16 I HA 0.177 4.346 4.170 -0.002 0.000 0.296 16 I C 0.846 176.946 176.117 -0.027 0.000 0.985 16 I CA -0.385 60.881 61.300 -0.056 0.000 1.260 16 I CB 1.778 39.757 38.000 -0.036 0.000 1.389 16 I HN 0.556 nan 8.210 nan 0.000 0.484 17 S N 5.195 120.884 115.700 -0.019 0.000 2.600 17 S HA 0.217 4.686 4.470 -0.002 0.000 0.265 17 S C 1.194 175.793 174.600 -0.002 0.000 1.325 17 S CA -0.552 57.646 58.200 -0.003 0.000 1.002 17 S CB 1.120 64.323 63.200 0.005 0.000 0.921 17 S HN 0.763 nan 8.310 nan 0.000 0.554 18 R N 0.541 121.043 120.500 0.004 0.000 2.096 18 R HA -0.172 4.167 4.340 -0.002 0.000 0.235 18 R C 1.215 177.516 176.300 0.002 0.000 1.127 18 R CA 2.035 58.137 56.100 0.004 0.000 0.968 18 R CB -0.939 29.365 30.300 0.006 0.000 0.861 18 R HN 0.840 nan 8.270 nan 0.000 0.440 19 D N 0.327 120.729 120.400 0.004 0.000 2.265 19 D HA -0.151 4.488 4.640 -0.002 0.000 0.208 19 D C 0.451 176.747 176.300 -0.007 0.000 0.977 19 D CA 1.095 55.096 54.000 0.000 0.000 0.871 19 D CB 0.179 40.982 40.800 0.005 0.000 0.925 19 D HN 0.176 nan 8.370 nan 0.000 0.485 20 K N -1.735 118.661 120.400 -0.008 0.000 3.529 20 K HA -0.213 4.105 4.320 -0.002 0.000 0.313 20 K C 1.394 177.985 176.600 -0.016 0.000 1.316 20 K CA 0.999 57.281 56.287 -0.009 0.000 0.988 20 K CB -2.176 30.321 32.500 -0.005 0.000 1.252 20 K HN 0.376 nan 8.250 nan 0.000 0.438 21 S N -0.111 115.573 115.700 -0.026 0.000 2.395 21 S HA 0.051 4.519 4.470 -0.002 0.000 0.225 21 S C 1.172 175.735 174.600 -0.062 0.000 1.027 21 S CA 0.648 58.818 58.200 -0.050 0.000 0.965 21 S CB -0.118 63.044 63.200 -0.062 0.000 0.812 21 S HN 0.352 nan 8.310 nan 0.000 0.482 22 V N -0.586 119.301 119.914 -0.044 0.000 2.656 22 V HA 0.814 4.932 4.120 -0.002 0.000 0.307 22 V C -1.094 174.983 176.094 -0.029 0.000 1.051 22 V CA -0.495 61.780 62.300 -0.041 0.000 0.893 22 V CB 1.782 33.571 31.823 -0.056 0.000 0.999 22 V HN 0.152 nan 8.190 nan 0.000 0.426 23 T N 6.267 120.811 114.554 -0.017 0.000 2.881 23 T HA 0.652 5.001 4.350 -0.002 0.000 0.290 23 T C -0.655 173.966 174.700 -0.131 0.000 1.000 23 T CA -0.119 61.921 62.100 -0.101 0.000 0.978 23 T CB 1.592 70.396 68.868 -0.107 0.000 0.997 23 T HN 0.944 nan 8.240 nan 0.000 0.443 24 I N 3.008 123.450 120.570 -0.213 0.000 2.412 24 I HA 0.602 4.771 4.170 -0.002 0.000 0.296 24 I C -1.618 174.359 176.117 -0.232 0.000 0.987 24 I CA -0.814 60.440 61.300 -0.077 0.000 1.180 24 I CB 0.886 38.899 38.000 0.021 0.000 1.340 24 I HN 0.598 nan 8.210 nan 0.000 0.455 25 Y N 6.837 127.266 120.300 0.215 0.000 2.376 25 Y HA 0.673 5.222 4.550 -0.002 0.000 0.340 25 Y C -0.891 175.141 175.900 0.220 0.000 0.965 25 Y CA -0.807 57.398 58.100 0.175 0.000 1.078 25 Y CB 1.734 40.254 38.460 0.100 0.000 1.193 25 Y HN 0.356 nan 8.280 nan 0.000 0.452 26 L N 1.330 122.779 121.223 0.375 0.000 2.386 26 L HA 0.566 4.905 4.340 -0.002 0.000 0.271 26 L C 1.162 178.241 176.870 0.349 0.000 0.993 26 L CA -0.024 55.040 54.840 0.372 0.000 0.819 26 L CB 2.243 44.559 42.059 0.429 0.000 1.294 26 L HN 0.838 nan 8.230 nan 0.000 0.414 27 G N 2.382 111.348 108.800 0.276 0.000 2.442 27 G HA2 -0.104 3.854 3.960 -0.002 0.000 0.219 27 G HA3 -0.104 3.854 3.960 -0.002 0.000 0.219 27 G C 0.199 175.259 174.900 0.267 0.000 1.141 27 G CA 1.088 46.315 45.100 0.211 0.000 0.763 27 G HN 0.627 nan 8.290 nan 0.000 0.554 28 K N -2.505 118.093 120.400 0.331 0.000 2.507 28 K HA 0.563 4.882 4.320 -0.002 0.000 0.284 28 K C 0.241 176.911 176.600 0.117 0.000 1.038 28 K CA -0.955 55.532 56.287 0.332 0.000 0.903 28 K CB 0.885 33.333 32.500 -0.087 0.000 1.531 28 K HN 0.032 nan 8.250 nan 0.000 0.430 29 R N -0.529 119.880 120.500 -0.153 0.000 2.373 29 R HA 0.272 4.611 4.340 -0.002 0.000 0.221 29 R C -0.838 175.459 176.300 -0.005 0.000 0.893 29 R CA -0.249 55.782 56.100 -0.114 0.000 1.049 29 R CB 0.121 30.168 30.300 -0.422 0.000 1.119 29 R HN 0.399 nan 8.270 nan 0.000 0.535 30 D N 0.892 121.192 120.400 -0.167 0.000 2.425 30 D HA 0.259 4.897 4.640 -0.002 0.000 0.240 30 D C -1.436 174.693 176.300 -0.285 0.000 1.080 30 D CA -0.359 53.572 54.000 -0.115 0.000 0.836 30 D CB 1.059 41.786 40.800 -0.122 0.000 1.125 30 D HN -0.005 nan 8.370 nan 0.000 0.525 31 Y N 1.258 121.517 120.300 -0.067 0.000 2.331 31 Y HA 0.415 4.963 4.550 -0.002 0.000 0.338 31 Y C 0.679 176.506 175.900 -0.121 0.000 0.992 31 Y CA -0.958 57.098 58.100 -0.073 0.000 1.121 31 Y CB 0.875 39.307 38.460 -0.046 0.000 1.184 31 Y HN 0.228 nan 8.280 nan 0.000 0.469 32 I N 3.601 124.192 120.570 0.035 0.000 2.692 32 I HA -0.000 4.169 4.170 -0.002 0.000 0.284 32 I C 0.044 176.203 176.117 0.069 0.000 1.159 32 I CA 0.760 62.121 61.300 0.101 0.000 1.423 32 I CB 0.342 38.333 38.000 -0.015 0.000 1.380 32 I HN 0.552 nan 8.210 nan 0.000 0.580 33 D N 5.511 125.982 120.400 0.119 0.000 2.358 33 D HA 0.199 4.837 4.640 -0.002 0.000 0.253 33 D C -1.027 175.325 176.300 0.087 0.000 1.288 33 D CA -0.654 53.329 54.000 -0.028 0.000 0.950 33 D CB 0.434 41.157 40.800 -0.128 0.000 1.197 33 D HN 0.564 nan 8.370 nan 0.000 0.550 34 H N 1.950 121.043 119.070 0.039 0.000 2.683 34 H HA 0.376 4.931 4.556 -0.002 0.000 0.270 34 H C 1.903 177.253 175.328 0.037 0.000 1.201 34 H CA -0.572 55.513 56.048 0.062 0.000 1.277 34 H CB 1.194 30.988 29.762 0.055 0.000 1.400 34 H HN 0.020 nan 8.280 nan 0.000 0.504 35 V N 1.442 121.364 119.914 0.012 0.000 2.536 35 V HA -0.548 3.571 4.120 -0.002 0.000 0.210 35 V C 1.950 178.005 176.094 -0.064 0.000 1.085 35 V CA 2.758 65.050 62.300 -0.012 0.000 1.055 35 V CB -0.691 31.159 31.823 0.044 0.000 1.095 35 V HN 0.948 nan 8.190 nan 0.000 0.475 36 E N 1.596 121.763 120.200 -0.056 0.000 2.072 36 E HA -0.067 4.282 4.350 -0.002 0.000 0.190 36 E C 1.366 177.874 176.600 -0.154 0.000 0.982 36 E CA 1.185 57.554 56.400 -0.052 0.000 0.803 36 E CB -0.135 29.594 29.700 0.047 0.000 0.755 36 E HN 0.825 nan 8.360 nan 0.000 0.453 37 R N -0.191 120.055 120.500 -0.423 0.000 2.817 37 R HA 0.614 4.952 4.340 -0.002 0.000 0.268 37 R C -1.374 174.594 176.300 -0.554 0.000 1.027 37 R CA -0.793 55.068 56.100 -0.398 0.000 0.928 37 R CB 2.553 32.734 30.300 -0.199 0.000 1.228 37 R HN 0.059 nan 8.270 nan 0.000 0.469 38 V N 0.576 120.342 119.914 -0.247 0.000 2.612 38 V HA 0.225 4.344 4.120 -0.002 0.000 0.301 38 V C -0.587 175.515 176.094 0.014 0.000 1.059 38 V CA -0.637 61.559 62.300 -0.174 0.000 0.886 38 V CB 1.837 33.515 31.823 -0.243 0.000 1.007 38 V HN 0.718 nan 8.190 nan 0.000 0.426 39 E N 8.062 128.313 120.200 0.086 0.000 2.820 39 E HA 0.046 4.395 4.350 -0.002 0.000 0.251 39 E C -2.227 174.577 176.600 0.340 0.000 0.944 39 E CA -0.531 55.999 56.400 0.218 0.000 0.955 39 E CB 0.637 30.498 29.700 0.269 0.000 0.904 39 E HN 0.618 nan 8.360 nan 0.000 0.513 40 P HA 0.034 nan 4.420 nan 0.000 0.277 40 P C -0.588 176.790 177.300 0.130 0.000 1.240 40 P CA -0.268 62.942 63.100 0.183 0.000 0.798 40 P CB 0.864 32.620 31.700 0.093 0.000 0.979 41 V N 3.744 123.605 119.914 -0.088 0.000 2.322 41 V HA 0.116 4.235 4.120 -0.002 0.000 0.258 41 V C 0.607 176.667 176.094 -0.056 0.000 1.074 41 V CA -0.108 62.078 62.300 -0.191 0.000 0.909 41 V CB -0.306 31.287 31.823 -0.384 0.000 1.090 41 V HN 0.634 nan 8.190 nan 0.000 0.486 42 D N 3.465 123.842 120.400 -0.037 0.000 2.198 42 D HA 0.785 5.423 4.640 -0.002 0.000 0.247 42 D C 0.146 176.205 176.300 -0.402 0.000 1.010 42 D CA -0.334 53.509 54.000 -0.261 0.000 0.880 42 D CB 2.678 43.405 40.800 -0.121 0.000 1.209 42 D HN 0.551 nan 8.370 nan 0.000 0.451 43 G N -0.673 107.570 108.800 -0.928 0.000 2.427 43 G HA2 0.531 4.490 3.960 -0.002 0.000 0.306 43 G HA3 0.531 4.490 3.960 -0.002 0.000 0.306 43 G C -1.258 173.276 174.900 -0.609 0.000 1.280 43 G CA -0.223 44.498 45.100 -0.633 0.000 0.837 43 G HN 1.066 nan 8.290 nan 0.000 0.482 44 V N -3.050 116.905 119.914 0.068 0.000 3.159 44 V HA 0.921 5.040 4.120 -0.002 0.000 0.308 44 V C -0.894 175.538 176.094 0.563 0.000 1.190 44 V CA -1.097 61.397 62.300 0.323 0.000 1.037 44 V CB 1.549 33.464 31.823 0.153 0.000 1.060 44 V HN 1.020 nan 8.190 nan 0.000 0.437 45 V N 2.948 123.151 119.914 0.481 0.000 2.531 45 V HA 0.451 4.569 4.120 -0.002 0.000 0.301 45 V C -0.369 175.938 176.094 0.355 0.000 1.034 45 V CA -0.508 62.017 62.300 0.374 0.000 0.865 45 V CB 1.712 33.671 31.823 0.225 0.000 0.995 45 V HN 0.883 nan 8.190 nan 0.000 0.424 46 L N 6.451 127.876 121.223 0.336 0.000 2.255 46 L HA 0.575 4.913 4.340 -0.002 0.000 0.289 46 L C -0.199 176.770 176.870 0.164 0.000 1.046 46 L CA -0.214 54.791 54.840 0.276 0.000 0.816 46 L CB 1.506 43.783 42.059 0.364 0.000 1.197 46 L HN 0.684 nan 8.230 nan 0.000 0.427 47 V N 1.311 121.320 119.914 0.158 0.000 2.850 47 V HA 0.518 4.637 4.120 -0.002 0.000 0.315 47 V C -0.404 175.693 176.094 0.005 0.000 1.064 47 V CA -0.923 61.377 62.300 0.000 0.000 0.979 47 V CB 2.108 33.810 31.823 -0.203 0.000 1.039 47 V HN 0.638 nan 8.190 nan 0.000 0.452 48 D N 3.167 123.527 120.400 -0.067 0.000 2.443 48 D HA 0.434 5.073 4.640 -0.002 0.000 0.221 48 D C -1.639 174.630 176.300 -0.051 0.000 1.097 48 D CA -1.985 51.995 54.000 -0.032 0.000 0.865 48 D CB 1.781 42.561 40.800 -0.033 0.000 1.034 48 D HN 0.302 nan 8.370 nan 0.000 0.511 49 P HA -0.287 nan 4.420 nan 0.000 0.227 49 P C 1.090 178.406 177.300 0.026 0.000 1.141 49 P CA 1.939 65.073 63.100 0.056 0.000 0.964 49 P CB 0.191 31.937 31.700 0.077 0.000 0.784 50 E N -0.939 119.265 120.200 0.007 0.000 2.170 50 E HA -0.043 4.305 4.350 -0.002 0.000 0.191 50 E C 2.255 178.837 176.600 -0.031 0.000 0.981 50 E CA 0.755 57.155 56.400 -0.001 0.000 0.830 50 E CB -1.036 28.664 29.700 0.001 0.000 0.775 50 E HN 0.266 nan 8.360 nan 0.000 0.470 51 L N 1.663 122.855 121.223 -0.051 0.000 2.131 51 L HA -0.095 4.244 4.340 -0.002 0.000 0.210 51 L C 2.358 179.163 176.870 -0.108 0.000 1.092 51 L CA 1.244 56.041 54.840 -0.071 0.000 0.759 51 L CB -0.272 41.748 42.059 -0.066 0.000 0.903 51 L HN 0.109 nan 8.230 nan 0.000 0.435 52 V N -3.772 116.036 119.914 -0.177 0.000 3.514 52 V HA 0.119 4.237 4.120 -0.002 0.000 0.301 52 V C 0.845 176.854 176.094 -0.141 0.000 1.346 52 V CA -0.380 61.742 62.300 -0.296 0.000 1.156 52 V CB -0.638 30.725 31.823 -0.767 0.000 1.029 52 V HN 0.155 nan 8.190 nan 0.000 0.428 53 K N 1.311 121.693 120.400 -0.030 0.000 2.368 53 K HA 0.464 4.783 4.320 -0.002 0.000 0.282 53 K C 1.383 178.020 176.600 0.063 0.000 1.035 53 K CA 0.993 57.318 56.287 0.064 0.000 0.973 53 K CB 0.457 32.982 32.500 0.041 0.000 0.957 53 K HN 0.577 nan 8.250 nan 0.000 0.474 54 G N 3.131 111.993 108.800 0.104 0.000 2.253 54 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.251 54 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.251 54 G C -0.255 174.712 174.900 0.112 0.000 0.998 54 G CA 0.772 45.923 45.100 0.085 0.000 0.621 54 G HN 0.639 nan 8.290 nan 0.000 0.524 55 K N 0.372 120.851 120.400 0.131 0.000 2.306 55 K HA 0.790 5.108 4.320 -0.002 0.000 0.236 55 K C -0.080 176.627 176.600 0.179 0.000 1.013 55 K CA -1.061 55.315 56.287 0.149 0.000 0.857 55 K CB 1.646 34.238 32.500 0.153 0.000 1.214 55 K HN 0.467 nan 8.250 nan 0.000 0.449 56 R N 0.147 120.721 120.500 0.123 0.000 2.778 56 R HA 0.630 4.969 4.340 -0.002 0.000 0.277 56 R C -0.704 175.488 176.300 -0.180 0.000 0.977 56 R CA -1.147 54.963 56.100 0.017 0.000 0.950 56 R CB 1.534 31.748 30.300 -0.142 0.000 1.165 56 R HN 0.293 nan 8.270 nan 0.000 0.474 57 V N 1.808 121.511 119.914 -0.352 0.000 2.628 57 V HA 0.506 4.624 4.120 -0.002 0.000 0.306 57 V C -1.083 174.543 176.094 -0.780 0.000 1.045 57 V CA -0.743 61.294 62.300 -0.438 0.000 0.905 57 V CB 1.249 32.904 31.823 -0.279 0.000 0.997 57 V HN 0.626 nan 8.190 nan 0.000 0.436 58 Y N 1.498 121.423 120.300 -0.625 0.000 2.634 58 Y HA 0.825 5.374 4.550 -0.002 0.000 0.340 58 Y C -0.321 175.206 175.900 -0.622 0.000 1.058 58 Y CA -1.171 56.547 58.100 -0.637 0.000 1.081 58 Y CB 2.241 40.236 38.460 -0.776 0.000 1.295 58 Y HN 0.335 nan 8.280 nan 0.000 0.487 59 V N 1.090 120.862 119.914 -0.238 0.000 2.686 59 V HA 0.707 4.826 4.120 -0.002 0.000 0.306 59 V C -0.904 175.110 176.094 -0.133 0.000 1.065 59 V CA -0.911 61.219 62.300 -0.283 0.000 0.894 59 V CB 1.607 33.005 31.823 -0.709 0.000 1.004 59 V HN 0.808 nan 8.190 nan 0.000 0.424 60 S N 4.214 119.888 115.700 -0.044 0.000 2.548 60 S HA 0.877 5.345 4.470 -0.002 0.000 0.286 60 S C -1.324 173.197 174.600 -0.130 0.000 1.098 60 S CA -0.768 57.359 58.200 -0.122 0.000 0.930 60 S CB 2.238 65.427 63.200 -0.019 0.000 1.070 60 S HN 0.730 nan 8.310 nan 0.000 0.480 61 L N 2.270 123.348 121.223 -0.242 0.000 2.313 61 L HA 0.799 5.137 4.340 -0.002 0.000 0.283 61 L C -0.869 175.945 176.870 -0.094 0.000 1.013 61 L CA 0.263 55.030 54.840 -0.122 0.000 0.816 61 L CB 1.518 43.487 42.059 -0.151 0.000 1.236 61 L HN 1.026 nan 8.230 nan 0.000 0.419 62 T N 2.342 116.946 114.554 0.084 0.000 2.991 62 T HA 0.349 4.698 4.350 -0.002 0.000 0.303 62 T C -0.990 173.809 174.700 0.165 0.000 1.015 62 T CA -0.532 61.658 62.100 0.149 0.000 1.007 62 T CB 1.103 70.078 68.868 0.178 0.000 1.034 62 T HN 0.700 nan 8.240 nan 0.000 0.446 63 C N 3.386 122.796 119.300 0.184 0.000 2.303 63 C HA 0.907 5.366 4.460 -0.002 0.000 0.326 63 C C 0.025 175.009 174.990 -0.009 0.000 1.285 63 C CA -0.023 58.983 59.018 -0.021 0.000 1.675 63 C CB -1.266 26.520 27.740 0.075 0.000 2.289 63 C HN 1.166 nan 8.230 nan 0.000 0.512 64 A N 5.185 127.948 122.820 -0.094 0.000 2.486 64 A HA 0.715 5.034 4.320 -0.002 0.000 0.300 64 A C -1.212 176.380 177.584 0.014 0.000 1.048 64 A CA -0.426 51.601 52.037 -0.016 0.000 0.696 64 A CB 0.894 19.871 19.000 -0.039 0.000 1.278 64 A HN 1.058 nan 8.150 nan 0.000 0.405 65 F N 2.990 122.909 119.950 -0.051 0.000 2.410 65 F HA 0.681 5.206 4.527 -0.003 0.000 0.349 65 F C 0.388 176.193 175.800 0.008 0.000 1.117 65 F CA -0.269 57.738 58.000 0.011 0.000 1.104 65 F CB 0.873 39.932 39.000 0.099 0.000 1.122 65 F HN 0.606 nan 8.300 nan 0.000 0.483 66 R N 4.820 124.895 120.500 -0.709 0.000 2.778 66 R HA 0.423 4.762 4.340 -0.002 0.000 0.277 66 R C -2.023 173.858 176.300 -0.699 0.000 0.977 66 R CA -1.151 54.627 56.100 -0.538 0.000 0.950 66 R CB 2.250 32.366 30.300 -0.308 0.000 1.165 66 R HN 0.726 nan 8.270 nan 0.000 0.474 67 Y N 0.323 120.384 120.300 -0.397 0.000 2.379 67 Y HA 0.428 4.977 4.550 -0.002 0.000 0.342 67 Y C -0.599 175.204 175.900 -0.163 0.000 1.126 67 Y CA -0.136 57.825 58.100 -0.233 0.000 1.310 67 Y CB 1.156 39.598 38.460 -0.029 0.000 1.115 67 Y HN 0.896 nan 8.280 nan 0.000 0.505 68 G N 2.477 111.226 108.800 -0.086 0.000 2.474 68 G HA2 0.070 4.029 3.960 -0.002 0.000 0.234 68 G HA3 0.070 4.029 3.960 -0.002 0.000 0.234 68 G C -0.516 174.342 174.900 -0.070 0.000 1.204 68 G CA -0.332 44.759 45.100 -0.014 0.000 0.939 68 G HN 0.174 nan 8.290 nan 0.000 0.491 69 Q N -0.135 119.639 119.800 -0.043 0.000 2.033 69 Q HA 0.137 4.476 4.340 -0.002 0.000 0.196 69 Q C 0.089 176.050 176.000 -0.066 0.000 0.970 69 Q CA 1.143 56.918 55.803 -0.046 0.000 0.828 69 Q CB 0.094 28.817 28.738 -0.025 0.000 0.895 69 Q HN 0.479 nan 8.270 nan 0.000 0.440 70 E N 1.282 121.441 120.200 -0.068 0.000 2.141 70 E HA 0.092 4.441 4.350 -0.002 0.000 0.259 70 E C -1.007 175.538 176.600 -0.092 0.000 0.883 70 E CA -0.210 56.147 56.400 -0.072 0.000 0.744 70 E CB 1.175 30.842 29.700 -0.055 0.000 1.150 70 E HN 0.054 nan 8.360 nan 0.000 0.420 71 D N 2.842 123.177 120.400 -0.108 0.000 2.841 71 D HA 0.089 4.727 4.640 -0.002 0.000 0.244 71 D C 0.310 176.554 176.300 -0.093 0.000 1.228 71 D CA 0.389 54.313 54.000 -0.127 0.000 0.872 71 D CB -0.352 40.361 40.800 -0.145 0.000 1.082 71 D HN 0.365 nan 8.370 nan 0.000 0.457 72 I N -1.557 118.968 120.570 -0.076 0.000 4.887 72 I HA 0.049 4.217 4.170 -0.002 0.000 0.349 72 I C 0.433 176.519 176.117 -0.051 0.000 1.266 72 I CA -0.373 60.897 61.300 -0.050 0.000 1.376 72 I CB 0.375 38.356 38.000 -0.032 0.000 1.556 72 I HN -0.084 nan 8.210 nan 0.000 0.530 73 D N 2.818 123.180 120.400 -0.064 0.000 2.503 73 D HA -0.067 4.572 4.640 -0.002 0.000 0.280 73 D C 1.307 177.566 176.300 -0.069 0.000 1.405 73 D CA 0.524 54.486 54.000 -0.064 0.000 1.049 73 D CB 1.203 41.960 40.800 -0.071 0.000 1.127 73 D HN 0.031 nan 8.370 nan 0.000 0.551 74 V N 4.309 124.188 119.914 -0.057 0.000 3.444 74 V HA -0.164 3.954 4.120 -0.002 0.000 0.271 74 V C 1.357 177.405 176.094 -0.077 0.000 1.188 74 V CA 1.306 63.570 62.300 -0.060 0.000 1.168 74 V CB -0.051 31.743 31.823 -0.048 0.000 0.810 74 V HN 0.514 nan 8.190 nan 0.000 0.500 75 M N -0.925 118.628 119.600 -0.079 0.000 3.103 75 M HA 0.568 5.047 4.480 -0.002 0.000 0.208 75 M C 0.672 176.916 176.300 -0.093 0.000 1.849 75 M CA 1.080 56.328 55.300 -0.087 0.000 1.378 75 M CB 1.586 34.140 32.600 -0.077 0.000 1.142 75 M HN 0.219 nan 8.290 nan 0.000 0.600 76 G N -0.397 108.354 108.800 -0.081 0.000 2.657 76 G HA2 0.469 4.427 3.960 -0.002 0.000 0.303 76 G HA3 0.469 4.427 3.960 -0.002 0.000 0.303 76 G C -1.291 173.571 174.900 -0.063 0.000 1.457 76 G CA -0.555 44.496 45.100 -0.083 0.000 0.982 76 G HN 0.251 nan 8.290 nan 0.000 0.583 77 L N 1.506 122.692 121.223 -0.062 0.000 2.688 77 L HA 0.506 4.845 4.340 -0.002 0.000 0.216 77 L C 1.884 178.737 176.870 -0.028 0.000 1.036 77 L CA 1.670 56.484 54.840 -0.042 0.000 0.906 77 L CB 0.711 42.743 42.059 -0.046 0.000 1.501 77 L HN 0.590 nan 8.230 nan 0.000 0.489 78 S N -1.991 113.689 115.700 -0.035 0.000 3.730 78 S HA 0.357 4.826 4.470 -0.002 0.000 0.218 78 S C -0.907 173.683 174.600 -0.017 0.000 1.053 78 S CA -0.141 58.049 58.200 -0.016 0.000 0.878 78 S CB 0.399 63.602 63.200 0.004 0.000 1.064 78 S HN 0.018 nan 8.310 nan 0.000 0.583 79 F N 2.461 122.267 119.950 -0.239 0.000 2.605 79 F HA 0.637 5.163 4.527 -0.002 0.000 0.320 79 F C -0.888 174.827 175.800 -0.143 0.000 1.159 79 F CA -0.568 57.268 58.000 -0.273 0.000 0.999 79 F CB 1.337 39.919 39.000 -0.697 0.000 1.258 79 F HN 0.060 nan 8.300 nan 0.000 0.464 80 R N 5.468 125.434 120.500 -0.890 0.000 2.744 80 R HA 0.622 4.961 4.340 -0.002 0.000 0.279 80 R C -1.662 174.201 176.300 -0.728 0.000 0.977 80 R CA -0.868 54.863 56.100 -0.614 0.000 0.906 80 R CB 2.064 32.169 30.300 -0.324 0.000 1.197 80 R HN 0.835 nan 8.270 nan 0.000 0.463 81 R N 3.116 123.432 120.500 -0.307 0.000 2.518 81 R HA 0.191 4.530 4.340 -0.002 0.000 0.296 81 R C -1.542 174.763 176.300 0.008 0.000 1.080 81 R CA -0.534 55.492 56.100 -0.122 0.000 0.922 81 R CB 1.366 31.720 30.300 0.091 0.000 1.184 81 R HN 0.717 nan 8.270 nan 0.000 0.445 82 D N 5.622 126.013 120.400 -0.014 0.000 2.343 82 D HA 0.107 4.746 4.640 -0.002 0.000 0.255 82 D C 1.172 177.530 176.300 0.097 0.000 1.187 82 D CA 0.004 54.025 54.000 0.034 0.000 0.875 82 D CB 1.545 42.347 40.800 0.002 0.000 1.136 82 D HN 0.488 nan 8.370 nan 0.000 0.469 83 L N 2.113 123.429 121.223 0.154 0.000 2.616 83 L HA 0.191 4.530 4.340 -0.002 0.000 0.229 83 L C -0.117 176.992 176.870 0.399 0.000 1.110 83 L CA -0.101 54.875 54.840 0.227 0.000 0.884 83 L CB 0.127 42.314 42.059 0.214 0.000 1.115 83 L HN 0.372 nan 8.230 nan 0.000 0.481 84 Y N -0.053 120.367 120.300 0.200 0.000 2.527 84 Y HA 0.445 4.994 4.550 -0.002 0.000 0.328 84 Y C -2.218 173.828 175.900 0.244 0.000 1.216 84 Y CA -1.830 56.416 58.100 0.244 0.000 1.152 84 Y CB 1.279 39.893 38.460 0.257 0.000 1.342 84 Y HN -0.114 nan 8.280 nan 0.000 0.465 85 F N 4.974 124.456 119.950 -0.780 0.000 2.588 85 F HA 0.690 5.216 4.527 -0.002 0.000 0.314 85 F C -1.685 173.681 175.800 -0.724 0.000 1.134 85 F CA -0.166 57.474 58.000 -0.599 0.000 0.961 85 F CB 1.764 40.608 39.000 -0.261 0.000 1.239 85 F HN 0.515 nan 8.300 nan 0.000 0.448 86 S N 5.888 120.734 115.700 -1.424 0.000 2.572 86 S HA 0.503 4.972 4.470 -0.002 0.000 0.274 86 S C -1.946 172.119 174.600 -0.893 0.000 1.150 86 S CA -0.423 57.223 58.200 -0.924 0.000 0.944 86 S CB 1.691 64.616 63.200 -0.457 0.000 1.071 86 S HN 0.920 nan 8.310 nan 0.000 0.479 87 Q N 2.679 122.134 119.800 -0.575 0.000 2.397 87 Q HA 0.750 5.088 4.340 -0.002 0.000 0.275 87 Q C -1.417 174.542 176.000 -0.069 0.000 1.090 87 Q CA -0.880 54.752 55.803 -0.284 0.000 0.809 87 Q CB 2.134 30.802 28.738 -0.115 0.000 1.362 87 Q HN 0.829 nan 8.270 nan 0.000 0.431 88 V N -0.147 119.768 119.914 0.002 0.000 3.007 88 V HA 0.525 4.643 4.120 -0.002 0.000 0.311 88 V C -1.197 174.970 176.094 0.122 0.000 1.120 88 V CA -0.945 61.394 62.300 0.065 0.000 0.980 88 V CB 1.833 33.683 31.823 0.046 0.000 1.033 88 V HN 0.904 nan 8.190 nan 0.000 0.429 89 Q N 1.840 121.701 119.800 0.101 0.000 2.294 89 Q HA 0.512 4.851 4.340 -0.002 0.000 0.257 89 Q C -0.239 175.666 176.000 -0.159 0.000 0.955 89 Q CA -0.122 55.605 55.803 -0.128 0.000 0.936 89 Q CB 1.939 30.591 28.738 -0.143 0.000 1.188 89 Q HN 0.889 nan 8.270 nan 0.000 0.420 90 V N 6.010 125.788 119.914 -0.228 0.000 3.263 90 V HA -0.031 4.087 4.120 -0.002 0.000 0.248 90 V C 1.064 177.077 176.094 -0.135 0.000 1.145 90 V CA 0.623 62.871 62.300 -0.087 0.000 1.107 90 V CB -0.097 31.709 31.823 -0.027 0.000 0.797 90 V HN 0.875 nan 8.190 nan 0.000 0.467 91 F N 3.029 122.710 119.950 -0.448 0.000 2.012 91 F HA 0.293 4.819 4.527 -0.002 0.000 0.289 91 F C -1.592 173.867 175.800 -0.568 0.000 1.207 91 F CA -0.254 57.390 58.000 -0.594 0.000 1.144 91 F CB -1.594 37.123 39.000 -0.472 0.000 0.992 91 F HN 0.073 nan 8.300 nan 0.000 0.485 92 P HA 0.029 nan 4.420 nan 0.000 0.256 92 P C -2.511 174.526 177.300 -0.438 0.000 1.189 92 P CA -0.541 62.094 63.100 -0.776 0.000 0.808 92 P CB -0.227 31.183 31.700 -0.483 0.000 0.793 93 P HA -0.101 nan 4.420 nan 0.000 0.251 93 P C -0.371 176.872 177.300 -0.095 0.000 1.154 93 P CA 0.572 63.596 63.100 -0.127 0.000 0.805 93 P CB -0.028 31.660 31.700 -0.020 0.000 0.759 94 V N 3.988 123.864 119.914 -0.064 0.000 2.427 94 V HA 0.528 4.646 4.120 -0.002 0.000 0.268 94 V C 1.175 177.261 176.094 -0.014 0.000 1.046 94 V CA 0.230 62.506 62.300 -0.041 0.000 0.970 94 V CB -0.183 31.625 31.823 -0.026 0.000 1.001 94 V HN 0.975 nan 8.190 nan 0.000 0.476 95 G N 4.262 113.053 108.800 -0.015 0.000 2.877 95 G HA2 0.097 4.055 3.960 -0.002 0.000 0.279 95 G HA3 0.097 4.055 3.960 -0.002 0.000 0.279 95 G C 0.638 175.538 174.900 -0.000 0.000 1.431 95 G CA 0.024 45.121 45.100 -0.004 0.000 0.883 95 G HN 1.624 nan 8.290 nan 0.000 0.547 96 A N -0.155 122.666 122.820 0.003 0.000 2.238 96 A HA 0.532 4.850 4.320 -0.002 0.000 0.208 96 A C 1.659 179.250 177.584 0.011 0.000 1.177 96 A CA 1.521 53.561 52.037 0.006 0.000 0.804 96 A CB -0.482 18.520 19.000 0.003 0.000 0.823 96 A HN 1.942 nan 8.150 nan 0.000 0.482 97 S N -0.201 115.507 115.700 0.014 0.000 2.554 97 S HA 0.418 4.886 4.470 -0.002 0.000 0.290 97 S C 0.519 175.135 174.600 0.026 0.000 1.309 97 S CA 0.253 58.464 58.200 0.019 0.000 1.047 97 S CB 0.855 64.069 63.200 0.023 0.000 0.828 97 S HN 0.865 nan 8.310 nan 0.000 0.509 98 G N -0.594 108.218 108.800 0.021 0.000 2.687 98 G HA2 0.628 4.587 3.960 -0.002 0.000 0.291 98 G HA3 0.628 4.587 3.960 -0.002 0.000 0.291 98 G C -0.619 174.287 174.900 0.009 0.000 1.420 98 G CA -0.519 44.593 45.100 0.019 0.000 0.796 98 G HN 1.102 nan 8.290 nan 0.000 0.485 99 A N 0.027 122.847 122.820 -0.000 0.000 2.320 99 A HA 0.173 4.492 4.320 -0.002 0.000 0.309 99 A C 1.547 179.124 177.584 -0.012 0.000 1.019 99 A CA 1.366 53.395 52.037 -0.013 0.000 1.241 99 A CB -0.720 18.265 19.000 -0.024 0.000 0.775 99 A HN 0.869 nan 8.150 nan 0.000 0.411 100 T N 1.046 115.595 114.554 -0.009 0.000 2.995 100 T HA 0.044 4.392 4.350 -0.002 0.000 0.269 100 T C 1.213 175.907 174.700 -0.011 0.000 1.091 100 T CA 1.711 63.807 62.100 -0.006 0.000 1.128 100 T CB -0.214 68.654 68.868 0.000 0.000 0.891 100 T HN 1.080 nan 8.240 nan 0.000 0.492 101 T N -1.224 113.318 114.554 -0.019 0.000 2.942 101 T HA 0.479 4.827 4.350 -0.002 0.000 0.289 101 T C 0.918 175.604 174.700 -0.023 0.000 1.044 101 T CA -0.969 61.120 62.100 -0.019 0.000 1.023 101 T CB 1.839 70.695 68.868 -0.020 0.000 1.123 101 T HN -0.033 nan 8.240 nan 0.000 0.512 102 R N 0.605 121.092 120.500 -0.022 0.000 2.092 102 R HA 0.126 4.464 4.340 -0.002 0.000 0.231 102 R C 2.322 178.609 176.300 -0.021 0.000 1.119 102 R CA 0.965 57.050 56.100 -0.024 0.000 0.970 102 R CB -0.657 29.625 30.300 -0.029 0.000 0.864 102 R HN 0.542 nan 8.270 nan 0.000 0.440 103 L N 1.684 122.898 121.223 -0.014 0.000 1.978 103 L HA -0.322 4.017 4.340 -0.002 0.000 0.218 103 L C 2.492 179.353 176.870 -0.015 0.000 1.075 103 L CA 2.046 56.890 54.840 0.005 0.000 0.767 103 L CB -0.484 41.587 42.059 0.019 0.000 0.890 103 L HN 0.409 nan 8.230 nan 0.000 0.434 104 Q N -1.245 118.532 119.800 -0.039 0.000 2.224 104 Q HA -0.243 4.096 4.340 -0.002 0.000 0.203 104 Q C 1.846 177.817 176.000 -0.048 0.000 0.970 104 Q CA 1.242 57.013 55.803 -0.054 0.000 0.865 104 Q CB -0.406 28.290 28.738 -0.071 0.000 0.922 104 Q HN 0.587 nan 8.270 nan 0.000 0.445 105 E N 1.211 121.387 120.200 -0.039 0.000 2.051 105 E HA -0.138 4.211 4.350 -0.002 0.000 0.192 105 E C 1.983 178.557 176.600 -0.044 0.000 0.991 105 E CA 1.697 58.074 56.400 -0.038 0.000 0.799 105 E CB 0.176 29.858 29.700 -0.030 0.000 0.748 105 E HN 0.468 nan 8.360 nan 0.000 0.449 106 S N 0.815 116.492 115.700 -0.038 0.000 2.395 106 S HA -0.040 4.429 4.470 -0.002 0.000 0.225 106 S C 2.133 176.696 174.600 -0.063 0.000 1.027 106 S CA 0.327 58.502 58.200 -0.040 0.000 0.965 106 S CB -0.240 62.949 63.200 -0.019 0.000 0.812 106 S HN 0.186 nan 8.310 nan 0.000 0.482 107 L N 0.939 122.119 121.223 -0.072 0.000 2.083 107 L HA -0.072 4.267 4.340 -0.002 0.000 0.209 107 L C 2.263 179.049 176.870 -0.140 0.000 1.083 107 L CA 1.216 55.983 54.840 -0.122 0.000 0.752 107 L CB -0.424 41.565 42.059 -0.117 0.000 0.899 107 L HN 0.306 nan 8.230 nan 0.000 0.433 108 I N 0.062 120.568 120.570 -0.107 0.000 2.193 108 I HA -0.266 3.903 4.170 -0.002 0.000 0.240 108 I C 1.842 177.894 176.117 -0.108 0.000 1.084 108 I CA 1.213 62.444 61.300 -0.115 0.000 1.365 108 I CB -0.160 37.779 38.000 -0.102 0.000 1.064 108 I HN 0.246 nan 8.210 nan 0.000 0.410 109 K N 1.292 121.641 120.400 -0.085 0.000 3.025 109 K HA 0.016 4.335 4.320 -0.002 0.000 0.260 109 K C 1.051 177.607 176.600 -0.073 0.000 1.023 109 K CA 0.420 56.664 56.287 -0.072 0.000 1.194 109 K CB 0.186 32.653 32.500 -0.056 0.000 1.094 109 K HN 0.133 nan 8.250 nan 0.000 0.460 110 K N 0.512 120.857 120.400 -0.093 0.000 2.600 110 K HA 0.178 4.497 4.320 -0.002 0.000 0.210 110 K C 0.703 177.231 176.600 -0.119 0.000 1.650 110 K CA 0.096 56.325 56.287 -0.097 0.000 1.024 110 K CB 0.533 32.972 32.500 -0.102 0.000 1.370 110 K HN 0.346 nan 8.250 nan 0.000 0.619 111 L N -0.550 120.590 121.223 -0.138 0.000 2.526 111 L HA 0.328 4.667 4.340 -0.002 0.000 0.210 111 L C 0.916 177.727 176.870 -0.098 0.000 1.048 111 L CA 0.622 55.372 54.840 -0.149 0.000 0.852 111 L CB 0.983 42.904 42.059 -0.231 0.000 1.128 111 L HN 0.251 nan 8.230 nan 0.000 0.482 112 G N -1.389 107.351 108.800 -0.100 0.000 2.362 112 G HA2 0.179 4.138 3.960 -0.002 0.000 0.288 112 G HA3 0.179 4.138 3.960 -0.002 0.000 0.288 112 G C -0.245 174.587 174.900 -0.113 0.000 1.305 112 G CA -0.186 44.866 45.100 -0.081 0.000 0.910 112 G HN -0.057 nan 8.290 nan 0.000 0.518 113 A N -0.811 121.954 122.820 -0.091 0.000 2.169 113 A HA 0.255 4.574 4.320 -0.002 0.000 0.212 113 A C 1.402 178.870 177.584 -0.192 0.000 1.153 113 A CA 1.433 53.398 52.037 -0.121 0.000 0.756 113 A CB -0.358 18.614 19.000 -0.046 0.000 0.813 113 A HN 0.575 nan 8.150 nan 0.000 0.471 114 N N -0.106 118.526 118.700 -0.113 0.000 2.295 114 N HA 0.075 4.814 4.740 -0.002 0.000 0.221 114 N C -0.827 174.621 175.510 -0.103 0.000 1.129 114 N CA -0.001 53.049 53.050 0.001 0.000 0.836 114 N CB 0.488 39.055 38.487 0.132 0.000 1.040 114 N HN 0.149 nan 8.380 nan 0.000 0.494 115 T N 0.585 114.910 114.554 -0.383 0.000 2.758 115 T HA 0.326 4.675 4.350 -0.002 0.000 0.285 115 T C -0.950 173.468 174.700 -0.470 0.000 0.981 115 T CA -0.227 61.737 62.100 -0.226 0.000 0.965 115 T CB 0.537 69.319 68.868 -0.143 0.000 0.927 115 T HN 0.001 nan 8.240 nan 0.000 0.448 116 Y N 3.473 123.850 120.300 0.128 0.000 2.409 116 Y HA 0.495 5.044 4.550 -0.002 0.000 0.343 116 Y C -2.296 173.701 175.900 0.160 0.000 0.973 116 Y CA -2.867 55.308 58.100 0.124 0.000 1.064 116 Y CB 1.675 40.220 38.460 0.141 0.000 1.207 116 Y HN 0.408 nan 8.280 nan 0.000 0.452 117 P HA 0.449 nan 4.420 nan 0.000 0.278 117 P C -1.148 176.305 177.300 0.256 0.000 1.266 117 P CA -0.298 62.889 63.100 0.145 0.000 0.807 117 P CB 1.433 33.154 31.700 0.035 0.000 1.094 118 F N -1.602 118.389 119.950 0.070 0.000 2.703 118 F HA 0.716 5.242 4.527 -0.002 0.000 0.308 118 F C -2.326 173.492 175.800 0.031 0.000 1.126 118 F CA -1.278 56.748 58.000 0.043 0.000 0.959 118 F CB 1.164 40.186 39.000 0.037 0.000 1.297 118 F HN 0.201 nan 8.300 nan 0.000 0.441 119 L N 3.637 124.969 121.223 0.182 0.000 2.528 119 L HA 0.645 4.984 4.340 -0.002 0.000 0.267 119 L C -1.977 174.951 176.870 0.098 0.000 0.961 119 L CA -0.497 54.380 54.840 0.062 0.000 0.866 119 L CB 1.781 43.843 42.059 0.005 0.000 1.248 119 L HN 0.798 nan 8.230 nan 0.000 0.404 120 L N 4.044 125.305 121.223 0.064 0.000 2.325 120 L HA 0.594 4.932 4.340 -0.002 0.000 0.281 120 L C 0.266 177.044 176.870 -0.153 0.000 1.004 120 L CA -0.455 54.362 54.840 -0.038 0.000 0.823 120 L CB 2.130 44.146 42.059 -0.071 0.000 1.236 120 L HN 0.589 nan 8.230 nan 0.000 0.415 121 T N -1.018 113.471 114.554 -0.109 0.000 2.934 121 T HA 0.623 4.971 4.350 -0.002 0.000 0.283 121 T C -0.410 174.155 174.700 -0.225 0.000 1.005 121 T CA -0.483 61.554 62.100 -0.105 0.000 1.041 121 T CB 1.084 69.945 68.868 -0.011 0.000 1.042 121 T HN 0.091 nan 8.240 nan 0.000 0.505 122 F N 2.359 122.219 119.950 -0.150 0.000 2.443 122 F HA 0.525 5.050 4.527 -0.002 0.000 0.335 122 F C -1.609 173.943 175.800 -0.414 0.000 1.104 122 F CA -2.065 55.743 58.000 -0.320 0.000 1.013 122 F CB 1.442 40.294 39.000 -0.245 0.000 1.136 122 F HN 0.498 nan 8.300 nan 0.000 0.470 123 P HA 0.169 nan 4.420 nan 0.000 0.277 123 P C -0.569 176.440 177.300 -0.485 0.000 1.271 123 P CA -0.368 62.370 63.100 -0.604 0.000 0.795 123 P CB 0.890 31.857 31.700 -1.223 0.000 1.101 124 D N -1.783 118.386 120.400 -0.384 0.000 2.427 124 D HA -0.002 4.637 4.640 -0.002 0.000 0.224 124 D C 0.329 176.581 176.300 -0.079 0.000 1.157 124 D CA -0.166 53.723 54.000 -0.184 0.000 0.828 124 D CB -1.033 39.723 40.800 -0.072 0.000 0.974 124 D HN 0.424 nan 8.370 nan 0.000 0.498 125 Y N -1.588 118.718 120.300 0.010 0.000 2.682 125 Y HA 0.473 5.021 4.550 -0.002 0.000 0.251 125 Y C -0.444 175.490 175.900 0.056 0.000 1.172 125 Y CA -1.361 56.759 58.100 0.033 0.000 1.186 125 Y CB -0.378 38.107 38.460 0.042 0.000 1.216 125 Y HN -0.167 nan 8.280 nan 0.000 0.540 126 L N 4.175 125.445 121.223 0.078 0.000 2.322 126 L HA 0.545 4.884 4.340 -0.002 0.000 0.279 126 L C -2.068 174.912 176.870 0.183 0.000 1.036 126 L CA -2.075 52.874 54.840 0.182 0.000 0.807 126 L CB 2.020 44.172 42.059 0.155 0.000 1.226 126 L HN -0.027 nan 8.230 nan 0.000 0.433 127 P HA 0.174 nan 4.420 nan 0.000 0.279 127 P C -0.684 176.805 177.300 0.315 0.000 1.282 127 P CA -0.558 62.674 63.100 0.220 0.000 0.788 127 P CB 1.005 32.826 31.700 0.201 0.000 1.139 128 C N -1.204 118.239 119.300 0.238 0.000 2.464 128 C HA 0.354 4.812 4.460 -0.002 0.000 0.398 128 C C 1.015 176.228 174.990 0.373 0.000 1.451 128 C CA -0.126 59.011 59.018 0.199 0.000 1.986 128 C CB 0.741 28.529 27.740 0.080 0.000 2.004 128 C HN 0.518 nan 8.230 nan 0.000 0.530 129 S N 0.817 116.710 115.700 0.321 0.000 2.515 129 S HA 0.373 4.842 4.470 -0.002 0.000 0.285 129 S C -0.503 174.230 174.600 0.222 0.000 1.265 129 S CA -0.151 58.276 58.200 0.378 0.000 1.079 129 S CB -0.142 63.213 63.200 0.258 0.000 0.877 129 S HN 0.472 nan 8.310 nan 0.000 0.493 130 V N 4.700 124.732 119.914 0.197 0.000 2.686 130 V HA 0.620 4.738 4.120 -0.002 0.000 0.306 130 V C -0.376 175.768 176.094 0.083 0.000 1.065 130 V CA -0.749 61.628 62.300 0.128 0.000 0.894 130 V CB 1.718 33.621 31.823 0.134 0.000 1.004 130 V HN 0.809 nan 8.190 nan 0.000 0.424 131 M N 4.310 123.931 119.600 0.035 0.000 2.501 131 M HA 0.800 5.279 4.480 -0.002 0.000 0.293 131 M C -1.667 174.594 176.300 -0.065 0.000 1.192 131 M CA -0.356 54.934 55.300 -0.017 0.000 0.886 131 M CB 2.832 35.419 32.600 -0.021 0.000 1.710 131 M HN 0.744 nan 8.290 nan 0.000 0.457 132 L N 1.886 123.043 121.223 -0.111 0.000 2.472 132 L HA 0.584 4.923 4.340 -0.002 0.000 0.260 132 L C -1.763 175.003 176.870 -0.173 0.000 0.963 132 L CA -0.197 54.536 54.840 -0.178 0.000 0.829 132 L CB 2.263 44.164 42.059 -0.264 0.000 1.348 132 L HN 0.768 nan 8.230 nan 0.000 0.408 133 Q N 5.783 125.486 119.800 -0.162 0.000 2.337 133 Q HA 0.453 4.792 4.340 -0.002 0.000 0.260 133 Q C -2.575 173.378 176.000 -0.079 0.000 0.982 133 Q CA -1.940 53.795 55.803 -0.114 0.000 0.734 133 Q CB 2.259 30.945 28.738 -0.088 0.000 1.272 133 Q HN 0.297 nan 8.270 nan 0.000 0.461 134 P HA -0.059 nan 4.420 nan 0.000 0.261 134 P C -0.599 176.732 177.300 0.051 0.000 1.183 134 P CA 0.415 63.560 63.100 0.074 0.000 0.761 134 P CB 0.737 32.504 31.700 0.111 0.000 0.785 135 A N 7.252 130.117 122.820 0.075 0.000 2.292 135 A HA 0.325 4.644 4.320 -0.002 0.000 0.265 135 A C -0.877 176.735 177.584 0.047 0.000 1.133 135 A CA -1.044 51.022 52.037 0.048 0.000 0.807 135 A CB -0.983 18.049 19.000 0.054 0.000 1.102 135 A HN 0.392 nan 8.150 nan 0.000 0.502 136 P HA -0.189 nan 4.420 nan 0.000 0.217 136 P C 0.643 177.962 177.300 0.032 0.000 1.150 136 P CA 1.659 64.776 63.100 0.028 0.000 0.832 136 P CB -0.073 31.640 31.700 0.020 0.000 0.787 137 Q N -0.749 119.072 119.800 0.035 0.000 2.482 137 Q HA 0.107 4.445 4.340 -0.002 0.000 0.209 137 Q C 0.241 176.262 176.000 0.036 0.000 0.961 137 Q CA 0.517 56.339 55.803 0.031 0.000 0.945 137 Q CB -0.619 28.137 28.738 0.029 0.000 1.012 137 Q HN 0.206 nan 8.270 nan 0.000 0.515 138 D N 0.289 120.723 120.400 0.056 0.000 2.217 138 D HA 0.375 5.014 4.640 -0.002 0.000 0.248 138 D C -1.018 175.315 176.300 0.055 0.000 1.008 138 D CA -0.626 53.415 54.000 0.068 0.000 0.914 138 D CB 2.219 43.127 40.800 0.181 0.000 1.182 138 D HN 0.018 nan 8.370 nan 0.000 0.451 139 V N -0.465 119.465 119.914 0.027 0.000 2.555 139 V HA 0.851 4.969 4.120 -0.002 0.000 0.302 139 V C -0.323 175.820 176.094 0.082 0.000 1.038 139 V CA 0.262 62.587 62.300 0.042 0.000 0.887 139 V CB 0.995 32.827 31.823 0.015 0.000 0.991 139 V HN 0.764 nan 8.190 nan 0.000 0.434 140 G N 5.441 114.319 108.800 0.130 0.000 3.233 140 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.686 140 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.686 140 G C -0.733 174.264 174.900 0.162 0.000 1.153 140 G CA -0.486 44.749 45.100 0.224 0.000 0.853 140 G HN 1.002 nan 8.290 nan 0.000 0.582 141 K N 0.902 121.381 120.400 0.131 0.000 2.229 141 K HA 0.451 4.770 4.320 -0.002 0.000 0.250 141 K C 1.404 177.821 176.600 -0.306 0.000 1.016 141 K CA 0.279 56.520 56.287 -0.076 0.000 0.866 141 K CB 0.120 32.594 32.500 -0.042 0.000 1.028 141 K HN 1.290 nan 8.250 nan 0.000 0.514 142 S N -0.790 114.747 115.700 -0.272 0.000 2.603 142 S HA 0.464 4.933 4.470 -0.002 0.000 0.268 142 S C 0.613 174.947 174.600 -0.442 0.000 1.317 142 S CA -0.697 57.334 58.200 -0.282 0.000 1.012 142 S CB 0.307 63.399 63.200 -0.179 0.000 0.926 142 S HN 0.809 nan 8.310 nan 0.000 0.539 143 C N -1.078 118.012 119.300 -0.350 0.000 3.316 143 C HA 1.069 5.527 4.460 -0.002 0.000 0.360 143 C C 0.231 175.084 174.990 -0.228 0.000 1.560 143 C CA -0.110 58.679 59.018 -0.382 0.000 1.229 143 C CB 0.779 28.291 27.740 -0.380 0.000 1.823 143 C HN 1.545 nan 8.230 nan 0.000 0.440 144 G N -1.023 107.621 108.800 -0.259 0.000 2.322 144 G HA2 0.565 4.524 3.960 -0.002 0.000 0.295 144 G HA3 0.565 4.524 3.960 -0.002 0.000 0.295 144 G C -2.288 172.598 174.900 -0.023 0.000 1.369 144 G CA -0.029 45.028 45.100 -0.072 0.000 0.821 144 G HN 1.550 nan 8.290 nan 0.000 0.536 145 V N 1.877 121.821 119.914 0.049 0.000 2.380 145 V HA 0.429 4.548 4.120 -0.002 0.000 0.286 145 V C -1.099 174.914 176.094 -0.134 0.000 1.015 145 V CA -0.924 61.375 62.300 -0.002 0.000 0.834 145 V CB 1.333 33.194 31.823 0.062 0.000 1.009 145 V HN 0.666 nan 8.190 nan 0.000 0.428 146 D N 3.992 124.274 120.400 -0.198 0.000 2.229 146 D HA 0.546 5.185 4.640 -0.002 0.000 0.249 146 D C -0.890 175.210 176.300 -0.333 0.000 1.027 146 D CA -0.108 53.808 54.000 -0.139 0.000 0.923 146 D CB 2.292 43.065 40.800 -0.044 0.000 1.174 146 D HN 0.289 nan 8.370 nan 0.000 0.443 147 F N 0.770 120.799 119.950 0.131 0.000 2.445 147 F HA 0.195 4.721 4.527 -0.002 0.000 0.348 147 F C 0.414 176.292 175.800 0.129 0.000 1.125 147 F CA -0.932 57.171 58.000 0.171 0.000 0.983 147 F CB 1.558 40.696 39.000 0.230 0.000 1.198 147 F HN 0.200 nan 8.300 nan 0.000 0.436 148 E N 3.182 123.516 120.200 0.222 0.000 2.199 148 E HA 0.667 5.016 4.350 -0.002 0.000 0.265 148 E C -1.586 175.083 176.600 0.115 0.000 0.882 148 E CA -0.804 55.685 56.400 0.148 0.000 0.759 148 E CB 2.054 31.807 29.700 0.089 0.000 1.148 148 E HN 0.510 nan 8.360 nan 0.000 0.412 149 I N 3.179 123.808 120.570 0.098 0.000 2.385 149 I HA 0.357 4.526 4.170 -0.002 0.000 0.294 149 I C -0.655 175.492 176.117 0.050 0.000 0.988 149 I CA -0.320 61.013 61.300 0.055 0.000 1.265 149 I CB 1.384 39.428 38.000 0.072 0.000 1.388 149 I HN 0.616 nan 8.210 nan 0.000 0.480 150 K N 5.533 125.960 120.400 0.044 0.000 2.507 150 K HA 0.819 5.138 4.320 -0.002 0.000 0.251 150 K C -1.634 175.049 176.600 0.139 0.000 0.943 150 K CA -0.492 55.858 56.287 0.106 0.000 0.794 150 K CB 1.627 34.213 32.500 0.144 0.000 1.188 150 K HN 0.583 nan 8.250 nan 0.000 0.428 151 A N 4.479 127.353 122.820 0.089 0.000 2.271 151 A HA 0.754 5.073 4.320 -0.002 0.000 0.317 151 A C -1.208 176.467 177.584 0.153 0.000 1.245 151 A CA -0.596 51.440 52.037 -0.002 0.000 0.857 151 A CB -0.189 18.759 19.000 -0.087 0.000 1.175 151 A HN 0.669 nan 8.150 nan 0.000 0.512 152 F N 0.347 120.302 119.950 0.008 0.000 2.619 152 F HA 0.817 5.343 4.527 -0.002 0.000 0.308 152 F C -0.218 175.629 175.800 0.079 0.000 1.097 152 F CA -1.213 56.808 58.000 0.035 0.000 0.953 152 F CB 1.293 40.316 39.000 0.038 0.000 1.287 152 F HN 0.659 nan 8.300 nan 0.000 0.446 153 A N 1.717 124.634 122.820 0.162 0.000 2.305 153 A HA 0.767 5.086 4.320 -0.002 0.000 0.322 153 A C -0.328 177.397 177.584 0.236 0.000 1.187 153 A CA -0.193 51.903 52.037 0.099 0.000 0.825 153 A CB 0.709 19.727 19.000 0.030 0.000 1.164 153 A HN 1.195 nan 8.150 nan 0.000 0.498 154 T N 0.633 115.327 114.554 0.234 0.000 2.824 154 T HA 0.703 5.052 4.350 -0.002 0.000 0.282 154 T C -0.524 174.269 174.700 0.156 0.000 0.993 154 T CA -0.625 61.588 62.100 0.188 0.000 0.967 154 T CB 0.857 69.882 68.868 0.262 0.000 0.960 154 T HN 0.900 nan 8.240 nan 0.000 0.441 155 H N 0.931 120.061 119.070 0.100 0.000 2.834 155 H HA 0.768 5.323 4.556 -0.002 0.000 0.369 155 H C -0.937 174.427 175.328 0.061 0.000 1.174 155 H CA -1.071 55.020 56.048 0.071 0.000 1.165 155 H CB 1.475 31.266 29.762 0.048 0.000 1.820 155 H HN 0.667 nan 8.280 nan 0.000 0.558 156 S N 0.664 116.456 115.700 0.153 0.000 2.690 156 S HA 0.554 5.023 4.470 -0.002 0.000 0.291 156 S C 0.175 174.854 174.600 0.131 0.000 1.138 156 S CA -0.590 57.660 58.200 0.083 0.000 1.013 156 S CB 1.747 64.986 63.200 0.065 0.000 1.053 156 S HN 0.912 nan 8.310 nan 0.000 0.539 157 T N -2.248 112.353 114.554 0.078 0.000 2.907 157 T HA 0.459 4.808 4.350 -0.002 0.000 0.290 157 T C 0.222 174.949 174.700 0.046 0.000 1.066 157 T CA -0.728 61.418 62.100 0.077 0.000 1.012 157 T CB 1.087 69.998 68.868 0.072 0.000 1.184 157 T HN 0.293 nan 8.240 nan 0.000 0.522 158 D N 0.362 120.785 120.400 0.039 0.000 2.116 158 D HA -0.110 4.528 4.640 -0.002 0.000 0.193 158 D C 2.050 178.362 176.300 0.019 0.000 0.998 158 D CA 1.163 55.179 54.000 0.027 0.000 0.836 158 D CB -0.455 40.358 40.800 0.022 0.000 0.951 158 D HN 0.463 nan 8.370 nan 0.000 0.449 159 V N 1.131 121.055 119.914 0.018 0.000 3.467 159 V HA -0.121 3.998 4.120 -0.002 0.000 0.275 159 V C 0.133 176.231 176.094 0.007 0.000 1.230 159 V CA 0.450 62.756 62.300 0.011 0.000 1.196 159 V CB -1.193 30.635 31.823 0.008 0.000 0.884 159 V HN 0.233 nan 8.190 nan 0.000 0.548 160 E N 0.672 120.879 120.200 0.011 0.000 2.302 160 E HA -0.210 4.139 4.350 -0.002 0.000 0.186 160 E C 0.106 176.707 176.600 0.001 0.000 1.444 160 E CA 1.154 57.558 56.400 0.008 0.000 0.671 160 E CB -0.982 28.721 29.700 0.005 0.000 1.122 160 E HN 0.984 nan 8.360 nan 0.000 0.366 161 E N 1.287 121.487 120.200 0.000 0.000 2.451 161 E HA 0.217 4.566 4.350 -0.002 0.000 0.295 161 E C -1.302 175.285 176.600 -0.021 0.000 0.966 161 E CA -0.595 55.797 56.400 -0.013 0.000 0.808 161 E CB 1.200 30.891 29.700 -0.016 0.000 1.242 161 E HN -0.093 nan 8.360 nan 0.000 0.412 162 D N 2.532 122.911 120.400 -0.036 0.000 2.354 162 D HA 0.360 4.999 4.640 -0.002 0.000 0.247 162 D C -0.448 175.778 176.300 -0.124 0.000 1.138 162 D CA 0.103 54.063 54.000 -0.067 0.000 0.958 162 D CB 0.872 41.647 40.800 -0.042 0.000 1.144 162 D HN 0.235 nan 8.370 nan 0.000 0.458 163 K N 0.987 121.232 120.400 -0.258 0.000 2.427 163 K HA 0.548 4.866 4.320 -0.002 0.000 0.252 163 K C -0.680 175.741 176.600 -0.297 0.000 0.931 163 K CA -0.698 55.408 56.287 -0.301 0.000 0.793 163 K CB 2.107 34.380 32.500 -0.378 0.000 1.211 163 K HN 0.281 nan 8.250 nan 0.000 0.426 164 I N 3.274 123.763 120.570 -0.135 0.000 2.697 164 I HA 0.175 4.344 4.170 -0.002 0.000 0.279 164 I C -2.293 173.817 176.117 -0.012 0.000 1.171 164 I CA -1.885 59.392 61.300 -0.040 0.000 1.135 164 I CB 0.873 38.829 38.000 -0.074 0.000 1.445 164 I HN 0.247 nan 8.210 nan 0.000 0.541 165 P HA 0.049 nan 4.420 nan 0.000 0.265 165 P C 0.805 178.134 177.300 0.048 0.000 1.193 165 P CA -0.173 62.965 63.100 0.064 0.000 0.765 165 P CB 1.070 32.851 31.700 0.135 0.000 0.823 166 K N 3.659 124.072 120.400 0.022 0.000 2.057 166 K HA -0.189 4.130 4.320 -0.002 0.000 0.207 166 K C 1.828 178.445 176.600 0.029 0.000 1.049 166 K CA 1.458 57.752 56.287 0.013 0.000 0.931 166 K CB -0.061 32.438 32.500 -0.002 0.000 0.714 166 K HN 0.438 nan 8.250 nan 0.000 0.440 167 K N 0.434 120.853 120.400 0.031 0.000 2.074 167 K HA -0.123 4.196 4.320 -0.002 0.000 0.209 167 K C 0.852 177.473 176.600 0.035 0.000 1.048 167 K CA 1.956 58.259 56.287 0.028 0.000 0.926 167 K CB -0.470 32.044 32.500 0.025 0.000 0.713 167 K HN 0.096 nan 8.250 nan 0.000 0.444 168 S N 1.238 116.971 115.700 0.055 0.000 3.513 168 S HA 0.217 4.686 4.470 -0.002 0.000 0.209 168 S C -0.220 174.430 174.600 0.084 0.000 1.446 168 S CA -0.335 57.900 58.200 0.058 0.000 1.150 168 S CB -0.350 62.896 63.200 0.075 0.000 1.266 168 S HN 0.491 nan 8.310 nan 0.000 0.502 169 S N -0.283 115.460 115.700 0.071 0.000 2.565 169 S HA 0.657 5.126 4.470 -0.002 0.000 0.274 169 S C -1.074 173.561 174.600 0.058 0.000 1.144 169 S CA -0.859 57.401 58.200 0.101 0.000 0.849 169 S CB 0.906 64.195 63.200 0.149 0.000 1.103 169 S HN 0.766 nan 8.310 nan 0.000 0.455 170 V N 0.067 120.017 119.914 0.059 0.000 2.735 170 V HA 0.779 4.897 4.120 -0.002 0.000 0.310 170 V C -0.264 175.857 176.094 0.043 0.000 1.061 170 V CA -0.941 61.379 62.300 0.032 0.000 0.913 170 V CB 1.620 33.447 31.823 0.006 0.000 1.005 170 V HN 1.071 nan 8.190 nan 0.000 0.428 171 R N 2.715 123.236 120.500 0.034 0.000 2.337 171 R HA 0.700 5.038 4.340 -0.002 0.000 0.319 171 R C -1.835 174.490 176.300 0.042 0.000 0.954 171 R CA -0.657 55.466 56.100 0.039 0.000 0.840 171 R CB 1.326 31.642 30.300 0.027 0.000 1.164 171 R HN 0.647 nan 8.270 nan 0.000 0.472 172 L N 5.463 126.720 121.223 0.056 0.000 2.305 172 L HA 0.411 4.749 4.340 -0.002 0.000 0.284 172 L C -0.548 176.375 176.870 0.088 0.000 1.013 172 L CA -0.381 54.499 54.840 0.067 0.000 0.819 172 L CB 1.763 43.874 42.059 0.087 0.000 1.227 172 L HN 0.595 nan 8.230 nan 0.000 0.417 173 L N 5.724 126.997 121.223 0.083 0.000 2.353 173 L HA 0.404 4.742 4.340 -0.002 0.000 0.269 173 L C 0.428 177.380 176.870 0.138 0.000 1.085 173 L CA -0.364 54.546 54.840 0.116 0.000 0.938 173 L CB 0.132 42.252 42.059 0.101 0.000 1.312 173 L HN 0.578 nan 8.230 nan 0.000 0.429 174 I N 0.617 121.299 120.570 0.187 0.000 3.211 174 I HA 0.492 4.660 4.170 -0.002 0.000 0.297 174 I C 0.213 176.470 176.117 0.233 0.000 1.095 174 I CA -0.660 60.766 61.300 0.210 0.000 1.239 174 I CB 0.642 38.809 38.000 0.278 0.000 1.455 174 I HN 0.519 nan 8.210 nan 0.000 0.630 175 R N 1.073 121.672 120.500 0.165 0.000 2.725 175 R HA 0.567 4.906 4.340 -0.002 0.000 0.277 175 R C -1.362 174.861 176.300 -0.129 0.000 0.987 175 R CA -1.067 55.077 56.100 0.074 0.000 0.901 175 R CB 1.544 31.892 30.300 0.080 0.000 1.207 175 R HN 0.593 nan 8.270 nan 0.000 0.463 176 K N 2.474 122.617 120.400 -0.428 0.000 2.316 176 K HA 0.269 4.587 4.320 -0.002 0.000 0.267 176 K C -0.498 175.962 176.600 -0.233 0.000 1.025 176 K CA -0.777 55.183 56.287 -0.544 0.000 0.896 176 K CB 1.590 33.419 32.500 -1.119 0.000 1.124 176 K HN 0.577 nan 8.250 nan 0.000 0.451 177 V N 1.082 120.917 119.914 -0.132 0.000 2.539 177 V HA 0.398 4.517 4.120 -0.002 0.000 0.292 177 V C -0.350 175.735 176.094 -0.015 0.000 1.045 177 V CA -0.922 61.336 62.300 -0.070 0.000 0.945 177 V CB 1.655 33.380 31.823 -0.164 0.000 0.993 177 V HN 0.612 nan 8.190 nan 0.000 0.464 178 Q N 3.173 122.990 119.800 0.028 0.000 2.279 178 Q HA 0.423 4.762 4.340 -0.002 0.000 0.256 178 Q C -0.877 175.119 176.000 -0.008 0.000 0.937 178 Q CA 0.093 55.933 55.803 0.062 0.000 0.933 178 Q CB 0.684 29.483 28.738 0.102 0.000 1.189 178 Q HN 0.926 nan 8.270 nan 0.000 0.417 179 H N 0.481 119.644 119.070 0.155 0.000 2.572 179 H HA 0.411 4.966 4.556 -0.002 0.000 0.359 179 H C -0.513 174.903 175.328 0.147 0.000 1.134 179 H CA -0.675 55.459 56.048 0.142 0.000 1.187 179 H CB 1.936 31.745 29.762 0.078 0.000 1.597 179 H HN 0.727 nan 8.280 nan 0.000 0.524 180 A N 4.934 127.913 122.820 0.264 0.000 2.587 180 A HA 0.050 4.369 4.320 -0.002 0.000 0.235 180 A C -1.438 176.271 177.584 0.208 0.000 1.044 180 A CA -0.592 51.600 52.037 0.258 0.000 0.754 180 A CB 0.000 19.243 19.000 0.405 0.000 0.968 180 A HN 0.496 nan 8.150 nan 0.000 0.509 181 P HA -0.008 nan 4.420 nan 0.000 0.196 181 P C 0.958 178.328 177.300 0.116 0.000 1.065 181 P CA 1.158 64.355 63.100 0.162 0.000 0.803 181 P CB 0.393 32.169 31.700 0.126 0.000 0.673 182 R N -1.663 118.891 120.500 0.090 0.000 2.771 182 R HA 0.127 4.466 4.340 -0.002 0.000 0.177 182 R C -0.730 175.598 176.300 0.046 0.000 0.937 182 R CA 0.138 56.275 56.100 0.062 0.000 1.536 182 R CB 0.630 30.961 30.300 0.052 0.000 1.696 182 R HN 0.170 nan 8.270 nan 0.000 0.550 183 D N 1.433 121.860 120.400 0.045 0.000 2.649 183 D HA 0.312 4.951 4.640 -0.002 0.000 0.249 183 D C -0.692 175.623 176.300 0.026 0.000 1.112 183 D CA -0.419 53.597 54.000 0.028 0.000 0.850 183 D CB 2.041 42.856 40.800 0.025 0.000 1.399 183 D HN 0.093 nan 8.370 nan 0.000 0.503 184 M N -0.001 119.603 119.600 0.007 0.000 2.436 184 M HA 0.716 5.194 4.480 -0.002 0.000 0.331 184 M C 0.655 176.955 176.300 -0.000 0.000 1.135 184 M CA -0.961 54.340 55.300 0.001 0.000 0.987 184 M CB 1.598 34.179 32.600 -0.032 0.000 1.687 184 M HN 0.282 nan 8.290 nan 0.000 0.445 185 G N 1.645 110.452 108.800 0.013 0.000 2.597 185 G HA2 0.356 4.315 3.960 -0.002 0.000 0.283 185 G HA3 0.356 4.315 3.960 -0.002 0.000 0.283 185 G C -2.304 172.601 174.900 0.008 0.000 1.319 185 G CA -0.881 44.229 45.100 0.016 0.000 1.054 185 G HN 0.641 nan 8.290 nan 0.000 0.583 186 P HA 0.049 nan 4.420 nan 0.000 0.271 186 P C -0.356 176.954 177.300 0.016 0.000 1.244 186 P CA -0.343 62.764 63.100 0.011 0.000 0.793 186 P CB 0.426 32.136 31.700 0.015 0.000 0.984 187 Q N 1.031 120.838 119.800 0.012 0.000 2.286 187 Q HA 0.134 4.472 4.340 -0.002 0.000 0.267 187 Q C -2.020 174.006 176.000 0.043 0.000 1.028 187 Q CA -1.589 54.225 55.803 0.020 0.000 0.901 187 Q CB -0.212 28.533 28.738 0.010 0.000 1.183 187 Q HN 0.218 nan 8.270 nan 0.000 0.392 188 P HA 0.039 nan 4.420 nan 0.000 0.262 188 P C -1.203 176.138 177.300 0.069 0.000 1.199 188 P CA 0.630 63.784 63.100 0.090 0.000 0.763 188 P CB 0.416 32.205 31.700 0.148 0.000 0.790 189 R N 2.293 122.827 120.500 0.056 0.000 2.651 189 R HA 0.854 5.192 4.340 -0.002 0.000 0.278 189 R C -1.231 175.092 176.300 0.039 0.000 1.010 189 R CA -0.950 55.176 56.100 0.043 0.000 0.896 189 R CB 2.727 33.045 30.300 0.030 0.000 1.211 189 R HN 0.435 nan 8.270 nan 0.000 0.456 190 A N 1.538 124.380 122.820 0.036 0.000 2.572 190 A HA 0.613 4.931 4.320 -0.002 0.000 0.295 190 A C -1.552 176.040 177.584 0.014 0.000 1.072 190 A CA -0.607 51.446 52.037 0.026 0.000 0.691 190 A CB 2.240 21.266 19.000 0.043 0.000 1.291 190 A HN 0.709 nan 8.150 nan 0.000 0.404 191 E N 0.583 120.773 120.200 -0.017 0.000 2.281 191 E HA 0.655 5.004 4.350 -0.002 0.000 0.266 191 E C -0.728 175.800 176.600 -0.120 0.000 0.893 191 E CA -0.121 56.254 56.400 -0.042 0.000 0.798 191 E CB 1.610 31.286 29.700 -0.040 0.000 1.245 191 E HN 1.218 nan 8.360 nan 0.000 0.410 192 A N 2.890 125.602 122.820 -0.180 0.000 2.354 192 A HA 0.891 5.209 4.320 -0.002 0.000 0.321 192 A C -0.708 176.512 177.584 -0.607 0.000 1.125 192 A CA -0.646 51.097 52.037 -0.488 0.000 0.799 192 A CB 2.064 20.660 19.000 -0.674 0.000 1.293 192 A HN 0.477 nan 8.150 nan 0.000 0.452 193 S N 0.030 115.201 115.700 -0.883 0.000 2.540 193 S HA 0.706 5.175 4.470 -0.002 0.000 0.275 193 S C -1.746 172.405 174.600 -0.748 0.000 1.123 193 S CA -0.373 57.491 58.200 -0.560 0.000 0.907 193 S CB 0.824 63.850 63.200 -0.290 0.000 1.081 193 S HN 0.573 nan 8.310 nan 0.000 0.476 194 W N 1.910 123.090 121.300 -0.199 0.000 2.998 194 W HA 0.451 5.110 4.660 -0.003 0.000 0.335 194 W C -0.518 175.659 176.519 -0.570 0.000 1.110 194 W CA -0.531 56.567 57.345 -0.412 0.000 1.230 194 W CB 1.878 30.994 29.460 -0.573 0.000 1.405 194 W HN 0.556 nan 8.180 nan 0.000 0.493 195 Q N 2.447 122.054 119.800 -0.323 0.000 2.347 195 Q HA 0.373 4.711 4.340 -0.002 0.000 0.265 195 Q C -1.149 174.715 176.000 -0.226 0.000 1.024 195 Q CA -0.358 55.297 55.803 -0.248 0.000 0.731 195 Q CB 1.013 29.702 28.738 -0.082 0.000 1.245 195 Q HN 0.224 nan 8.270 nan 0.000 0.472 196 F N 1.619 121.666 119.950 0.161 0.000 2.375 196 F HA 0.314 4.839 4.527 -0.003 0.000 0.313 196 F C 0.499 176.423 175.800 0.207 0.000 1.176 196 F CA -0.806 57.293 58.000 0.166 0.000 1.142 196 F CB 0.333 39.406 39.000 0.121 0.000 1.275 196 F HN 0.438 nan 8.300 nan 0.000 0.544 197 F N 2.339 122.438 119.950 0.249 0.000 2.612 197 F HA 0.060 4.586 4.527 -0.002 0.000 0.389 197 F C 0.860 176.728 175.800 0.115 0.000 1.055 197 F CA -0.405 57.677 58.000 0.137 0.000 1.232 197 F CB -0.290 38.773 39.000 0.104 0.000 1.044 197 F HN 0.574 nan 8.300 nan 0.000 0.560 198 M N 2.097 121.588 119.600 -0.182 0.000 2.908 198 M HA -0.246 4.233 4.480 -0.002 0.000 0.191 198 M C 0.037 176.300 176.300 -0.062 0.000 0.619 198 M CA 1.285 56.420 55.300 -0.274 0.000 0.709 198 M CB -1.972 30.344 32.600 -0.474 0.000 2.554 198 M HN 0.593 nan 8.290 nan 0.000 0.356 199 S N 0.059 115.789 115.700 0.049 0.000 2.482 199 S HA 0.618 5.087 4.470 -0.002 0.000 0.303 199 S C 0.177 174.815 174.600 0.064 0.000 1.091 199 S CA -0.215 58.031 58.200 0.076 0.000 1.057 199 S CB 1.557 64.856 63.200 0.165 0.000 1.031 199 S HN 0.286 nan 8.310 nan 0.000 0.485 200 D N 1.724 122.150 120.400 0.044 0.000 2.369 200 D HA 0.267 4.905 4.640 -0.002 0.000 0.211 200 D C -0.205 176.113 176.300 0.029 0.000 1.077 200 D CA -0.109 53.910 54.000 0.031 0.000 0.842 200 D CB 0.155 40.966 40.800 0.020 0.000 0.947 200 D HN 0.309 nan 8.370 nan 0.000 0.509 201 K N 1.287 121.713 120.400 0.044 0.000 2.123 201 K HA 0.466 4.785 4.320 -0.002 0.000 0.259 201 K C -2.556 174.070 176.600 0.044 0.000 0.960 201 K CA -2.257 54.056 56.287 0.043 0.000 0.872 201 K CB 1.539 34.071 32.500 0.054 0.000 1.079 201 K HN -0.082 nan 8.250 nan 0.000 0.440 202 P HA 0.243 nan 4.420 nan 0.000 0.282 202 P C -1.440 175.910 177.300 0.083 0.000 1.259 202 P CA -0.734 62.383 63.100 0.027 0.000 0.826 202 P CB 0.879 32.582 31.700 0.005 0.000 1.064 203 L N 2.437 123.737 121.223 0.128 0.000 2.342 203 L HA 0.484 4.823 4.340 -0.002 0.000 0.276 203 L C -0.356 176.691 176.870 0.295 0.000 0.997 203 L CA -0.471 54.506 54.840 0.227 0.000 0.838 203 L CB 0.963 43.217 42.059 0.324 0.000 1.224 203 L HN 0.246 nan 8.230 nan 0.000 0.416 204 R N 4.261 124.882 120.500 0.203 0.000 2.474 204 R HA 0.738 5.077 4.340 -0.002 0.000 0.295 204 R C -1.411 175.025 176.300 0.228 0.000 0.980 204 R CA -0.922 55.282 56.100 0.173 0.000 0.934 204 R CB 1.843 32.189 30.300 0.076 0.000 1.101 204 R HN 0.581 nan 8.270 nan 0.000 0.469 205 L N 1.598 122.972 121.223 0.251 0.000 2.406 205 L HA 0.653 4.992 4.340 -0.002 0.000 0.272 205 L C -1.455 175.497 176.870 0.137 0.000 0.980 205 L CA -0.297 54.694 54.840 0.252 0.000 0.831 205 L CB 1.925 44.266 42.059 0.470 0.000 1.253 205 L HN 0.760 nan 8.230 nan 0.000 0.406 206 A N 5.035 127.913 122.820 0.098 0.000 2.330 206 A HA 0.829 5.148 4.320 -0.002 0.000 0.313 206 A C -1.353 176.268 177.584 0.062 0.000 1.124 206 A CA -0.537 51.537 52.037 0.062 0.000 0.774 206 A CB 1.506 20.532 19.000 0.042 0.000 1.198 206 A HN 0.550 nan 8.150 nan 0.000 0.465 207 V N 1.367 121.315 119.914 0.058 0.000 2.513 207 V HA 0.748 4.866 4.120 -0.002 0.000 0.299 207 V C 0.338 176.458 176.094 0.043 0.000 1.035 207 V CA -0.470 61.863 62.300 0.054 0.000 0.889 207 V CB 1.646 33.509 31.823 0.067 0.000 0.988 207 V HN 0.858 nan 8.190 nan 0.000 0.440 208 S N 3.319 119.040 115.700 0.034 0.000 2.548 208 S HA 0.887 5.355 4.470 -0.002 0.000 0.286 208 S C -1.303 173.313 174.600 0.027 0.000 1.098 208 S CA -0.410 57.809 58.200 0.031 0.000 0.930 208 S CB 1.514 64.728 63.200 0.024 0.000 1.070 208 S HN 0.498 nan 8.310 nan 0.000 0.480 209 L N 2.588 123.838 121.223 0.044 0.000 2.401 209 L HA 0.488 4.826 4.340 -0.002 0.000 0.266 209 L C 1.248 178.171 176.870 0.089 0.000 0.991 209 L CA -0.121 54.758 54.840 0.066 0.000 0.818 209 L CB 2.085 44.203 42.059 0.099 0.000 1.321 209 L HN 0.793 nan 8.230 nan 0.000 0.413 210 S N 1.495 117.268 115.700 0.121 0.000 2.398 210 S HA -0.127 4.341 4.470 -0.002 0.000 0.220 210 S C 0.479 175.067 174.600 -0.021 0.000 1.038 210 S CA 1.085 59.317 58.200 0.053 0.000 1.080 210 S CB -0.527 62.707 63.200 0.056 0.000 1.039 210 S HN 0.639 nan 8.310 nan 0.000 0.419 211 K N 0.973 121.292 120.400 -0.135 0.000 2.354 211 K HA 0.552 4.871 4.320 -0.002 0.000 0.238 211 K C 0.727 177.218 176.600 -0.183 0.000 1.068 211 K CA -0.416 55.705 56.287 -0.277 0.000 0.925 211 K CB 0.620 32.800 32.500 -0.534 0.000 1.286 211 K HN 0.254 nan 8.250 nan 0.000 0.500 212 E N -0.029 120.082 120.200 -0.148 0.000 2.364 212 E HA 0.134 4.483 4.350 -0.002 0.000 0.196 212 E C -0.094 176.532 176.600 0.042 0.000 0.990 212 E CA 0.294 56.706 56.400 0.020 0.000 0.886 212 E CB 0.271 29.988 29.700 0.028 0.000 0.866 212 E HN 0.461 nan 8.360 nan 0.000 0.493 213 I N 1.478 121.939 120.570 -0.180 0.000 2.465 213 I HA 0.359 4.528 4.170 -0.002 0.000 0.291 213 I C -1.261 174.584 176.117 -0.453 0.000 1.014 213 I CA -1.056 60.165 61.300 -0.131 0.000 1.093 213 I CB 1.328 39.270 38.000 -0.096 0.000 1.267 213 I HN 0.008 nan 8.210 nan 0.000 0.431 214 Y N 4.595 124.826 120.300 -0.114 0.000 2.485 214 Y HA 0.502 5.051 4.550 -0.002 0.000 0.345 214 Y C -0.418 175.381 175.900 -0.169 0.000 0.998 214 Y CA -0.666 57.292 58.100 -0.237 0.000 1.059 214 Y CB 1.611 39.941 38.460 -0.217 0.000 1.234 214 Y HN 0.284 nan 8.280 nan 0.000 0.461 215 Y N 0.802 121.113 120.300 0.018 0.000 2.354 215 Y HA 0.226 4.774 4.550 -0.002 0.000 0.322 215 Y C 0.679 176.506 175.900 -0.122 0.000 1.253 215 Y CA -1.305 56.756 58.100 -0.064 0.000 1.272 215 Y CB 0.340 38.813 38.460 0.021 0.000 1.255 215 Y HN 0.464 nan 8.280 nan 0.000 0.500 216 H N 0.748 119.852 119.070 0.058 0.000 2.964 216 H HA 0.177 4.732 4.556 -0.002 0.000 0.328 216 H C 1.221 176.574 175.328 0.042 0.000 1.030 216 H CA 1.496 57.520 56.048 -0.041 0.000 1.445 216 H CB 0.415 30.071 29.762 -0.177 0.000 1.449 216 H HN 0.930 nan 8.280 nan 0.000 0.581 217 G N 3.105 111.976 108.800 0.119 0.000 2.299 217 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.237 217 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.237 217 G C 0.457 175.399 174.900 0.070 0.000 1.027 217 G CA 0.258 45.413 45.100 0.092 0.000 0.619 217 G HN 0.629 nan 8.290 nan 0.000 0.513 218 E N 2.443 122.698 120.200 0.092 0.000 2.376 218 E HA 0.352 4.701 4.350 -0.002 0.000 0.266 218 E C -2.157 174.453 176.600 0.016 0.000 1.009 218 E CA -1.543 54.908 56.400 0.085 0.000 0.902 218 E CB 0.725 30.505 29.700 0.133 0.000 0.972 218 E HN 0.203 nan 8.360 nan 0.000 0.439 219 P HA 0.093 nan 4.420 nan 0.000 0.271 219 P C -0.743 176.479 177.300 -0.130 0.000 1.216 219 P CA 0.294 63.356 63.100 -0.063 0.000 0.771 219 P CB 0.418 32.099 31.700 -0.031 0.000 0.864 220 I N 5.842 126.226 120.570 -0.311 0.000 2.307 220 I HA 0.254 4.423 4.170 -0.002 0.000 0.289 220 I C -2.091 173.832 176.117 -0.323 0.000 1.021 220 I CA -2.380 58.567 61.300 -0.589 0.000 1.224 220 I CB 1.454 38.851 38.000 -1.006 0.000 1.376 220 I HN 0.131 nan 8.210 nan 0.000 0.470 221 P HA 0.156 nan 4.420 nan 0.000 0.280 221 P C -0.572 176.673 177.300 -0.091 0.000 1.386 221 P CA -0.254 62.792 63.100 -0.091 0.000 0.899 221 P CB 0.590 32.276 31.700 -0.024 0.000 1.098 222 V N 2.907 122.761 119.914 -0.101 0.000 2.407 222 V HA 0.414 4.533 4.120 -0.002 0.000 0.278 222 V C 0.584 176.660 176.094 -0.030 0.000 1.037 222 V CA -0.166 62.091 62.300 -0.072 0.000 0.900 222 V CB 1.082 32.858 31.823 -0.079 0.000 0.983 222 V HN 0.348 nan 8.190 nan 0.000 0.459 223 T N 4.573 119.121 114.554 -0.010 0.000 2.772 223 T HA 0.540 4.889 4.350 -0.002 0.000 0.288 223 T C -0.175 174.535 174.700 0.016 0.000 0.994 223 T CA -0.304 61.797 62.100 0.003 0.000 0.951 223 T CB 1.315 70.188 68.868 0.007 0.000 0.933 223 T HN 0.473 nan 8.240 nan 0.000 0.447 224 V N 2.519 122.445 119.914 0.020 0.000 2.472 224 V HA 0.816 4.935 4.120 -0.002 0.000 0.290 224 V C 0.141 176.257 176.094 0.037 0.000 1.037 224 V CA -0.943 61.377 62.300 0.034 0.000 0.908 224 V CB 1.464 33.307 31.823 0.034 0.000 0.985 224 V HN 1.012 nan 8.190 nan 0.000 0.454 225 A N 4.369 127.219 122.820 0.049 0.000 2.545 225 A HA 0.722 5.041 4.320 -0.002 0.000 0.300 225 A C -0.868 176.756 177.584 0.067 0.000 1.252 225 A CA -0.416 51.650 52.037 0.048 0.000 0.753 225 A CB 1.021 20.046 19.000 0.041 0.000 1.144 225 A HN 0.642 nan 8.150 nan 0.000 0.457 226 V N 2.209 122.162 119.914 0.065 0.000 2.350 226 V HA 0.400 4.519 4.120 -0.002 0.000 0.276 226 V C 0.327 176.464 176.094 0.072 0.000 1.028 226 V CA -0.146 62.203 62.300 0.083 0.000 0.860 226 V CB 1.242 33.108 31.823 0.071 0.000 0.990 226 V HN 0.750 nan 8.190 nan 0.000 0.453 227 T N 4.310 118.915 114.554 0.085 0.000 3.145 227 T HA 0.162 4.511 4.350 -0.002 0.000 0.362 227 T C 0.373 175.122 174.700 0.083 0.000 1.340 227 T CA -0.246 61.896 62.100 0.069 0.000 1.069 227 T CB -0.399 68.503 68.868 0.058 0.000 1.129 227 T HN 0.593 nan 8.240 nan 0.000 0.585 228 N N 1.912 120.658 118.700 0.077 0.000 2.466 228 N HA 0.056 4.795 4.740 -0.002 0.000 0.263 228 N C 0.599 176.153 175.510 0.073 0.000 1.178 228 N CA -0.209 52.892 53.050 0.086 0.000 0.983 228 N CB 0.319 38.849 38.487 0.071 0.000 1.331 228 N HN 0.267 nan 8.380 nan 0.000 0.500 229 S N 0.401 116.148 115.700 0.079 0.000 2.577 229 S HA 0.016 4.484 4.470 -0.002 0.000 0.219 229 S C 0.975 175.618 174.600 0.072 0.000 0.962 229 S CA -0.357 57.881 58.200 0.063 0.000 0.921 229 S CB -0.087 63.145 63.200 0.052 0.000 0.789 229 S HN 0.761 nan 8.310 nan 0.000 0.497 230 T N -0.232 114.381 114.554 0.099 0.000 2.814 230 T HA 0.357 4.705 4.350 -0.002 0.000 0.284 230 T C 0.729 175.477 174.700 0.080 0.000 0.998 230 T CA -0.556 61.614 62.100 0.116 0.000 0.935 230 T CB 1.012 70.003 68.868 0.204 0.000 1.167 230 T HN 0.074 nan 8.240 nan 0.000 0.545 231 E N -0.351 119.893 120.200 0.075 0.000 2.400 231 E HA 0.115 4.463 4.350 -0.002 0.000 0.195 231 E C 0.223 176.837 176.600 0.024 0.000 1.012 231 E CA 0.115 56.540 56.400 0.041 0.000 0.875 231 E CB 0.264 29.982 29.700 0.031 0.000 0.859 231 E HN 0.456 nan 8.360 nan 0.000 0.498 232 K N -0.095 120.322 120.400 0.028 0.000 2.127 232 K HA 0.258 4.576 4.320 -0.002 0.000 0.240 232 K C -0.420 176.176 176.600 -0.007 0.000 1.024 232 K CA -0.098 56.180 56.287 -0.015 0.000 0.918 232 K CB 1.506 33.962 32.500 -0.074 0.000 1.108 232 K HN -0.205 nan 8.250 nan 0.000 0.485 233 T N 0.395 114.930 114.554 -0.031 0.000 2.829 233 T HA 0.276 4.625 4.350 -0.002 0.000 0.280 233 T C -0.818 173.859 174.700 -0.038 0.000 0.999 233 T CA -0.765 61.322 62.100 -0.022 0.000 0.983 233 T CB 1.283 70.139 68.868 -0.020 0.000 0.968 233 T HN 0.135 nan 8.240 nan 0.000 0.446 234 V N 5.088 124.988 119.914 -0.023 0.000 2.352 234 V HA 0.121 4.239 4.120 -0.002 0.000 0.253 234 V C 1.512 177.587 176.094 -0.032 0.000 1.083 234 V CA 0.016 62.295 62.300 -0.035 0.000 0.993 234 V CB 0.041 31.854 31.823 -0.016 0.000 1.111 234 V HN 0.822 nan 8.190 nan 0.000 0.490 235 K N 2.694 123.067 120.400 -0.044 0.000 2.211 235 K HA 0.026 4.344 4.320 -0.002 0.000 0.203 235 K C 0.842 177.424 176.600 -0.030 0.000 1.050 235 K CA 0.918 57.184 56.287 -0.036 0.000 0.945 235 K CB 0.270 32.745 32.500 -0.042 0.000 0.732 235 K HN 0.435 nan 8.250 nan 0.000 0.451 236 K N 0.273 120.653 120.400 -0.035 0.000 2.536 236 K HA 0.430 4.748 4.320 -0.002 0.000 0.269 236 K C -1.634 174.950 176.600 -0.026 0.000 0.965 236 K CA -0.587 55.684 56.287 -0.027 0.000 0.860 236 K CB 1.919 34.403 32.500 -0.028 0.000 1.423 236 K HN -0.134 nan 8.250 nan 0.000 0.438 237 I N 2.599 123.160 120.570 -0.016 0.000 2.500 237 I HA 0.283 4.452 4.170 -0.002 0.000 0.286 237 I C -0.928 175.186 176.117 -0.004 0.000 1.063 237 I CA -0.641 60.653 61.300 -0.010 0.000 1.062 237 I CB 2.100 40.099 38.000 -0.001 0.000 1.223 237 I HN 0.318 nan 8.210 nan 0.000 0.435 238 K N 5.137 125.536 120.400 -0.002 0.000 2.244 238 K HA 0.732 5.051 4.320 -0.002 0.000 0.260 238 K C -1.361 175.247 176.600 0.014 0.000 0.951 238 K CA -0.513 55.777 56.287 0.005 0.000 0.826 238 K CB 1.958 34.460 32.500 0.004 0.000 1.108 238 K HN 0.299 nan 8.250 nan 0.000 0.433 239 V N 6.305 126.226 119.914 0.013 0.000 2.443 239 V HA 0.461 4.580 4.120 -0.002 0.000 0.293 239 V C -0.915 175.190 176.094 0.018 0.000 1.021 239 V CA -0.875 61.435 62.300 0.017 0.000 0.848 239 V CB 0.802 32.627 31.823 0.003 0.000 0.998 239 V HN 0.641 nan 8.190 nan 0.000 0.424 240 L N 3.264 124.508 121.223 0.036 0.000 2.393 240 L HA 0.915 5.253 4.340 -0.002 0.000 0.260 240 L C -0.742 176.176 176.870 0.080 0.000 1.002 240 L CA -1.039 53.829 54.840 0.047 0.000 0.818 240 L CB 2.216 44.303 42.059 0.048 0.000 1.369 240 L HN 0.210 nan 8.230 nan 0.000 0.412 241 V N 1.156 121.129 119.914 0.099 0.000 2.406 241 V HA 0.385 4.503 4.120 -0.002 0.000 0.272 241 V C -0.038 176.164 176.094 0.180 0.000 1.043 241 V CA -0.215 62.197 62.300 0.186 0.000 0.915 241 V CB 0.958 32.903 31.823 0.204 0.000 0.988 241 V HN 0.789 nan 8.190 nan 0.000 0.466 242 E N 3.677 123.983 120.200 0.177 0.000 2.171 242 E HA 0.372 4.721 4.350 -0.002 0.000 0.271 242 E C -0.759 175.859 176.600 0.031 0.000 0.916 242 E CA -0.575 55.882 56.400 0.095 0.000 0.774 242 E CB 2.458 32.195 29.700 0.061 0.000 1.128 242 E HN 0.626 nan 8.360 nan 0.000 0.403 243 Q N 2.656 122.421 119.800 -0.059 0.000 2.290 243 Q HA 0.341 4.679 4.340 -0.002 0.000 0.259 243 Q C -1.345 174.483 176.000 -0.285 0.000 0.941 243 Q CA -0.610 54.990 55.803 -0.340 0.000 0.912 243 Q CB 1.474 30.040 28.738 -0.288 0.000 1.244 243 Q HN 0.310 nan 8.270 nan 0.000 0.441 244 V N 4.079 123.786 119.914 -0.345 0.000 2.313 244 V HA 0.314 4.432 4.120 -0.002 0.000 0.278 244 V C -0.205 175.750 176.094 -0.230 0.000 1.017 244 V CA -0.594 61.551 62.300 -0.259 0.000 0.823 244 V CB 1.359 33.094 31.823 -0.148 0.000 1.010 244 V HN 0.784 nan 8.190 nan 0.000 0.443 245 T N 4.055 118.488 114.554 -0.201 0.000 2.875 245 T HA 0.459 4.808 4.350 -0.002 0.000 0.284 245 T C -0.153 174.564 174.700 0.028 0.000 0.995 245 T CA -0.463 61.585 62.100 -0.087 0.000 1.060 245 T CB 0.903 69.703 68.868 -0.113 0.000 0.967 245 T HN 0.676 nan 8.240 nan 0.000 0.476 246 N N 1.095 119.857 118.700 0.103 0.000 2.607 246 N HA 0.355 5.094 4.740 -0.002 0.000 0.271 246 N C -1.077 174.539 175.510 0.177 0.000 1.142 246 N CA -0.365 52.800 53.050 0.191 0.000 0.810 246 N CB 1.134 39.729 38.487 0.181 0.000 1.306 246 N HN 0.311 nan 8.380 nan 0.000 0.536 247 V N 2.487 122.546 119.914 0.242 0.000 2.529 247 V HA 0.037 4.156 4.120 -0.002 0.000 0.292 247 V C 1.129 177.304 176.094 0.135 0.000 1.028 247 V CA 0.094 62.542 62.300 0.246 0.000 1.074 247 V CB 0.881 32.947 31.823 0.406 0.000 0.958 247 V HN 0.567 nan 8.190 nan 0.000 0.481 248 V N 3.308 123.241 119.914 0.031 0.000 3.070 248 V HA 0.395 4.514 4.120 -0.002 0.000 0.345 248 V C 0.407 176.427 176.094 -0.123 0.000 1.403 248 V CA 0.375 62.655 62.300 -0.033 0.000 1.155 248 V CB 0.521 32.329 31.823 -0.026 0.000 1.140 248 V HN 0.570 nan 8.190 nan 0.000 0.505 249 L N -0.526 120.584 121.223 -0.190 0.000 2.738 249 L HA 0.480 4.819 4.340 -0.002 0.000 0.175 249 L C 1.903 178.720 176.870 -0.088 0.000 1.125 249 L CA 1.424 56.123 54.840 -0.235 0.000 0.857 249 L CB -0.347 41.254 42.059 -0.763 0.000 1.300 249 L HN 0.356 nan 8.230 nan 0.000 0.499 250 Y N -0.168 120.036 120.300 -0.160 0.000 2.436 250 Y HA 0.315 4.863 4.550 -0.002 0.000 0.288 250 Y C 0.519 176.115 175.900 -0.507 0.000 1.112 250 Y CA 0.366 58.114 58.100 -0.587 0.000 1.220 250 Y CB 0.491 38.444 38.460 -0.845 0.000 1.073 250 Y HN 0.207 nan 8.280 nan 0.000 0.552 251 S N -0.201 115.273 115.700 -0.376 0.000 2.562 251 S HA 0.284 4.753 4.470 -0.002 0.000 0.274 251 S C -0.577 174.006 174.600 -0.030 0.000 1.160 251 S CA -0.346 57.654 58.200 -0.333 0.000 0.933 251 S CB 0.664 63.609 63.200 -0.424 0.000 1.100 251 S HN 0.389 nan 8.310 nan 0.000 0.468 252 S N 2.204 117.878 115.700 -0.043 0.000 3.829 252 S HA 0.243 4.712 4.470 -0.002 0.000 0.250 252 S C -0.365 174.291 174.600 0.093 0.000 1.263 252 S CA -0.313 57.908 58.200 0.034 0.000 0.955 252 S CB -0.976 62.218 63.200 -0.011 0.000 1.611 252 S HN 0.667 nan 8.310 nan 0.000 0.483 253 D N 1.760 122.275 120.400 0.191 0.000 2.313 253 D HA 0.384 5.022 4.640 -0.002 0.000 0.247 253 D C -0.650 175.780 176.300 0.217 0.000 1.094 253 D CA -0.024 54.089 54.000 0.188 0.000 0.925 253 D CB 0.511 41.525 40.800 0.357 0.000 1.188 253 D HN 0.640 nan 8.370 nan 0.000 0.430 254 Y N 0.861 121.064 120.300 -0.161 0.000 2.457 254 Y HA 0.431 4.980 4.550 -0.002 0.000 0.343 254 Y C -1.802 173.903 175.900 -0.324 0.000 0.994 254 Y CA -0.773 57.268 58.100 -0.098 0.000 1.031 254 Y CB 1.044 39.458 38.460 -0.077 0.000 1.246 254 Y HN 0.282 nan 8.280 nan 0.000 0.449 255 Y N 5.562 125.452 120.300 -0.684 0.000 2.524 255 Y HA 0.711 5.260 4.550 -0.001 0.000 0.347 255 Y C -0.929 174.587 175.900 -0.640 0.000 1.005 255 Y CA -1.405 56.400 58.100 -0.492 0.000 1.025 255 Y CB 2.121 40.439 38.460 -0.237 0.000 1.275 255 Y HN 0.432 nan 8.280 nan 0.000 0.460 256 I N 3.757 124.202 120.570 -0.207 0.000 2.540 256 I HA 0.368 4.536 4.170 -0.002 0.000 0.280 256 I C -1.232 174.865 176.117 -0.033 0.000 1.083 256 I CA -0.820 60.393 61.300 -0.145 0.000 1.080 256 I CB 1.202 39.157 38.000 -0.075 0.000 1.205 256 I HN 0.384 nan 8.210 nan 0.000 0.459 257 K N 3.332 123.718 120.400 -0.023 0.000 2.328 257 K HA 0.580 4.899 4.320 -0.002 0.000 0.246 257 K C -0.492 176.124 176.600 0.027 0.000 0.955 257 K CA -0.823 55.472 56.287 0.013 0.000 0.817 257 K CB 2.432 34.943 32.500 0.019 0.000 1.208 257 K HN 0.306 nan 8.250 nan 0.000 0.432 258 T N 1.419 115.998 114.554 0.041 0.000 2.749 258 T HA 0.160 4.508 4.350 -0.002 0.000 0.295 258 T C 1.073 175.813 174.700 0.067 0.000 0.936 258 T CA -0.479 61.655 62.100 0.057 0.000 1.060 258 T CB 0.290 69.187 68.868 0.048 0.000 0.904 258 T HN 0.428 nan 8.240 nan 0.000 0.500 259 V N 0.381 120.353 119.914 0.097 0.000 3.319 259 V HA 0.819 4.937 4.120 -0.002 0.000 0.317 259 V C 0.311 176.456 176.094 0.084 0.000 1.411 259 V CA -0.209 62.153 62.300 0.104 0.000 1.112 259 V CB -0.987 30.936 31.823 0.168 0.000 1.031 259 V HN 0.981 nan 8.190 nan 0.000 0.448 260 A N -0.451 122.410 122.820 0.069 0.000 2.586 260 A HA 0.922 5.241 4.320 -0.002 0.000 0.296 260 A C -0.823 176.784 177.584 0.037 0.000 1.040 260 A CA 0.083 52.146 52.037 0.044 0.000 0.701 260 A CB 0.741 19.761 19.000 0.034 0.000 1.277 260 A HN 1.913 nan 8.150 nan 0.000 0.413 261 A N 0.710 123.542 122.820 0.020 0.000 2.594 261 A HA 0.842 5.161 4.320 -0.002 0.000 0.296 261 A C -1.227 176.360 177.584 0.006 0.000 1.061 261 A CA -0.172 51.875 52.037 0.017 0.000 0.689 261 A CB 1.661 20.674 19.000 0.022 0.000 1.280 261 A HN 1.219 nan 8.150 nan 0.000 0.406 262 E N 0.150 120.352 120.200 0.003 0.000 2.290 262 E HA 0.511 4.859 4.350 -0.002 0.000 0.274 262 E C -1.237 175.363 176.600 -0.001 0.000 0.889 262 E CA -0.210 56.188 56.400 -0.003 0.000 0.760 262 E CB 1.886 31.579 29.700 -0.012 0.000 1.206 262 E HN 0.583 nan 8.360 nan 0.000 0.419 263 E N 2.617 122.816 120.200 -0.002 0.000 2.561 263 E HA 0.479 4.827 4.350 -0.002 0.000 0.225 263 E C -1.103 175.495 176.600 -0.003 0.000 1.035 263 E CA -0.593 55.806 56.400 -0.002 0.000 0.904 263 E CB 0.408 30.107 29.700 -0.002 0.000 1.291 263 E HN 0.591 nan 8.360 nan 0.000 0.444 264 A N 3.446 126.264 122.820 -0.003 0.000 2.540 264 A HA -0.039 4.280 4.320 -0.002 0.000 0.264 264 A C 0.199 177.781 177.584 -0.003 0.000 1.080 264 A CA 0.154 52.189 52.037 -0.003 0.000 0.776 264 A CB 0.141 19.140 19.000 -0.002 0.000 1.011 264 A HN 0.486 nan 8.150 nan 0.000 0.514 265 Q N 2.565 122.363 119.800 -0.003 0.000 2.441 265 Q HA 0.336 4.675 4.340 -0.002 0.000 0.234 265 Q C -0.532 175.466 176.000 -0.003 0.000 1.078 265 Q CA 0.410 56.211 55.803 -0.004 0.000 0.907 265 Q CB 0.034 28.770 28.738 -0.004 0.000 1.269 265 Q HN 0.857 nan 8.270 nan 0.000 0.502 266 E N 1.740 121.938 120.200 -0.003 0.000 2.401 266 E HA 0.376 4.724 4.350 -0.002 0.000 0.283 266 E C -0.948 175.650 176.600 -0.002 0.000 1.053 266 E CA -0.836 55.563 56.400 -0.002 0.000 0.842 266 E CB 1.042 30.742 29.700 0.001 0.000 1.222 266 E HN 0.149 nan 8.360 nan 0.000 0.429 267 K N 0.423 120.822 120.400 -0.002 0.000 2.303 267 K HA 0.715 5.034 4.320 -0.002 0.000 0.233 267 K C -0.462 176.140 176.600 0.002 0.000 1.046 267 K CA -1.127 55.158 56.287 -0.003 0.000 0.895 267 K CB 1.896 34.391 32.500 -0.007 0.000 1.220 267 K HN 0.314 nan 8.250 nan 0.000 0.470 268 V N 2.075 121.992 119.914 0.004 0.000 2.340 268 V HA 0.201 4.319 4.120 -0.002 0.000 0.277 268 V C -2.286 173.816 176.094 0.012 0.000 1.017 268 V CA -1.971 60.336 62.300 0.013 0.000 0.820 268 V CB 0.747 32.583 31.823 0.022 0.000 1.028 268 V HN 0.659 nan 8.190 nan 0.000 0.436 269 P HA 0.173 nan 4.420 nan 0.000 0.269 269 P C -2.546 174.765 177.300 0.017 0.000 1.217 269 P CA -1.119 61.987 63.100 0.010 0.000 0.783 269 P CB -0.158 31.547 31.700 0.008 0.000 0.898 270 P HA -0.104 nan 4.420 nan 0.000 0.268 270 P C 0.385 177.700 177.300 0.026 0.000 1.208 270 P CA 0.479 63.594 63.100 0.026 0.000 0.777 270 P CB -0.147 31.566 31.700 0.022 0.000 0.875 271 N N -0.535 118.185 118.700 0.034 0.000 2.725 271 N HA -0.188 4.550 4.740 -0.002 0.000 0.249 271 N C -1.042 174.484 175.510 0.026 0.000 1.103 271 N CA 1.338 54.406 53.050 0.030 0.000 0.707 271 N CB -1.590 36.911 38.487 0.023 0.000 1.043 271 N HN 0.627 nan 8.380 nan 0.000 0.553 272 S N -1.875 113.842 115.700 0.029 0.000 2.572 272 S HA 0.612 5.081 4.470 -0.002 0.000 0.274 272 S C -0.416 174.202 174.600 0.030 0.000 1.150 272 S CA -0.003 58.212 58.200 0.025 0.000 0.944 272 S CB 1.745 64.957 63.200 0.020 0.000 1.071 272 S HN 0.596 nan 8.310 nan 0.000 0.479 273 S N 4.267 119.985 115.700 0.029 0.000 2.508 273 S HA 0.724 5.193 4.470 -0.002 0.000 0.284 273 S C -0.581 174.036 174.600 0.027 0.000 1.192 273 S CA -0.686 57.533 58.200 0.033 0.000 1.070 273 S CB 0.730 63.949 63.200 0.032 0.000 1.004 273 S HN 1.022 nan 8.310 nan 0.000 0.493 274 L N 3.684 124.925 121.223 0.030 0.000 2.362 274 L HA 0.760 5.099 4.340 -0.002 0.000 0.271 274 L C -1.010 175.875 176.870 0.025 0.000 1.002 274 L CA -0.132 54.723 54.840 0.024 0.000 0.818 274 L CB 2.373 44.444 42.059 0.021 0.000 1.298 274 L HN 0.804 nan 8.230 nan 0.000 0.420 275 T N 3.714 118.280 114.554 0.020 0.000 2.906 275 T HA 0.407 4.756 4.350 -0.002 0.000 0.302 275 T C -0.769 173.939 174.700 0.014 0.000 1.002 275 T CA -0.609 61.503 62.100 0.019 0.000 0.988 275 T CB 1.200 70.078 68.868 0.018 0.000 0.972 275 T HN 0.476 nan 8.240 nan 0.000 0.447 276 K N 1.494 121.902 120.400 0.013 0.000 2.281 276 K HA 0.708 5.027 4.320 -0.002 0.000 0.242 276 K C -0.763 175.839 176.600 0.003 0.000 0.971 276 K CA -0.785 55.506 56.287 0.007 0.000 0.834 276 K CB 1.773 34.276 32.500 0.006 0.000 1.181 276 K HN 0.411 nan 8.250 nan 0.000 0.435 277 T N 2.910 117.463 114.554 -0.002 0.000 2.934 277 T HA 0.339 4.687 4.350 -0.002 0.000 0.328 277 T C -0.651 174.039 174.700 -0.016 0.000 1.068 277 T CA -0.606 61.489 62.100 -0.009 0.000 1.018 277 T CB 0.271 69.135 68.868 -0.007 0.000 1.009 277 T HN 0.249 nan 8.240 nan 0.000 0.471 278 L N 1.945 123.154 121.223 -0.023 0.000 2.448 278 L HA 0.715 5.054 4.340 -0.002 0.000 0.258 278 L C 0.801 177.641 176.870 -0.050 0.000 1.104 278 L CA -0.298 54.524 54.840 -0.030 0.000 0.800 278 L CB 0.974 43.016 42.059 -0.028 0.000 1.241 278 L HN 0.426 nan 8.230 nan 0.000 0.472 279 T N 1.580 116.102 114.554 -0.054 0.000 3.031 279 T HA 0.666 5.015 4.350 -0.002 0.000 0.305 279 T C -0.968 173.685 174.700 -0.078 0.000 0.985 279 T CA -0.373 61.682 62.100 -0.075 0.000 1.008 279 T CB 0.589 69.425 68.868 -0.053 0.000 1.005 279 T HN 0.210 nan 8.240 nan 0.000 0.444 280 L N 2.866 124.018 121.223 -0.118 0.000 2.342 280 L HA 0.866 5.204 4.340 -0.002 0.000 0.271 280 L C -0.566 176.227 176.870 -0.128 0.000 1.008 280 L CA -1.089 53.691 54.840 -0.102 0.000 0.818 280 L CB 2.140 44.142 42.059 -0.095 0.000 1.296 280 L HN 0.294 nan 8.230 nan 0.000 0.427 281 V N 2.497 122.365 119.914 -0.077 0.000 2.398 281 V HA 0.329 4.448 4.120 -0.002 0.000 0.282 281 V C -2.307 173.769 176.094 -0.029 0.000 1.014 281 V CA -1.250 61.010 62.300 -0.067 0.000 0.838 281 V CB 1.614 33.418 31.823 -0.033 0.000 1.018 281 V HN 0.577 nan 8.190 nan 0.000 0.432 282 P HA 0.387 nan 4.420 nan 0.000 0.276 282 P C -0.999 176.323 177.300 0.037 0.000 1.264 282 P CA 0.124 63.236 63.100 0.020 0.000 0.769 282 P CB 1.030 32.749 31.700 0.032 0.000 0.840 283 L N 2.986 124.242 121.223 0.054 0.000 2.376 283 L HA 0.350 4.689 4.340 -0.002 0.000 0.258 283 L C 1.455 178.364 176.870 0.065 0.000 1.013 283 L CA -0.995 53.884 54.840 0.065 0.000 0.822 283 L CB 1.634 43.723 42.059 0.051 0.000 1.388 283 L HN 0.080 nan 8.230 nan 0.000 0.413 284 L N 1.849 123.110 121.223 0.063 0.000 2.156 284 L HA 0.059 4.398 4.340 -0.002 0.000 0.208 284 L C 2.243 179.136 176.870 0.040 0.000 1.095 284 L CA 2.115 56.986 54.840 0.052 0.000 0.770 284 L CB -0.421 41.664 42.059 0.044 0.000 0.914 284 L HN 0.804 nan 8.230 nan 0.000 0.439 285 A N -0.840 122.002 122.820 0.037 0.000 2.121 285 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 285 A C 1.944 179.545 177.584 0.029 0.000 1.154 285 A CA 1.138 53.193 52.037 0.030 0.000 0.679 285 A CB -0.714 18.303 19.000 0.029 0.000 0.795 285 A HN 0.536 nan 8.150 nan 0.000 0.458 286 N N 0.690 119.410 118.700 0.033 0.000 2.094 286 N HA -0.097 4.642 4.740 -0.002 0.000 0.191 286 N C 0.515 176.041 175.510 0.027 0.000 1.023 286 N CA 1.030 54.098 53.050 0.030 0.000 0.857 286 N CB -0.232 38.277 38.487 0.036 0.000 1.013 286 N HN 0.532 nan 8.380 nan 0.000 0.426 287 N N -0.511 118.207 118.700 0.028 0.000 2.292 287 N HA 0.218 4.956 4.740 -0.002 0.000 0.303 287 N C 0.229 175.752 175.510 0.021 0.000 1.140 287 N CA -0.406 52.658 53.050 0.024 0.000 0.788 287 N CB 1.596 40.099 38.487 0.027 0.000 1.361 287 N HN -0.208 nan 8.380 nan 0.000 0.489 288 R N 0.473 120.984 120.500 0.017 0.000 2.153 288 R HA -0.003 4.336 4.340 -0.002 0.000 0.218 288 R C -0.108 176.199 176.300 0.012 0.000 1.072 288 R CA 0.681 56.790 56.100 0.014 0.000 0.990 288 R CB -0.208 30.099 30.300 0.012 0.000 0.889 288 R HN 0.532 nan 8.270 nan 0.000 0.452 289 E N 0.699 120.907 120.200 0.013 0.000 2.003 289 E HA 0.053 4.402 4.350 -0.002 0.000 0.279 289 E C -0.034 176.571 176.600 0.009 0.000 1.132 289 E CA 0.256 56.663 56.400 0.011 0.000 0.888 289 E CB 0.389 30.098 29.700 0.015 0.000 1.056 289 E HN 0.012 nan 8.360 nan 0.000 0.399 290 R N 3.074 123.575 120.500 0.002 0.000 2.334 290 R HA 0.231 4.570 4.340 -0.002 0.000 0.216 290 R C 0.200 176.488 176.300 -0.020 0.000 0.905 290 R CA -0.141 55.956 56.100 -0.005 0.000 1.064 290 R CB 0.476 30.772 30.300 -0.007 0.000 1.046 290 R HN 0.218 nan 8.270 nan 0.000 0.508 291 R N 0.033 120.524 120.500 -0.015 0.000 2.308 291 R HA 0.225 4.564 4.340 -0.002 0.000 0.305 291 R C 0.522 176.813 176.300 -0.016 0.000 1.053 291 R CA 0.632 56.719 56.100 -0.022 0.000 0.957 291 R CB 1.332 31.628 30.300 -0.007 0.000 1.022 291 R HN 0.346 nan 8.270 nan 0.000 0.461 292 G N 2.514 111.283 108.800 -0.052 0.000 2.213 292 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.226 292 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.226 292 G C 0.254 175.054 174.900 -0.167 0.000 0.992 292 G CA 0.049 45.123 45.100 -0.043 0.000 0.632 292 G HN 0.593 nan 8.290 nan 0.000 0.511 293 I N -1.084 119.402 120.570 -0.140 0.000 3.076 293 I HA 0.867 5.036 4.170 -0.002 0.000 0.313 293 I C 0.425 176.439 176.117 -0.171 0.000 1.053 293 I CA -1.040 60.176 61.300 -0.139 0.000 1.048 293 I CB 2.017 39.991 38.000 -0.043 0.000 1.264 293 I HN 0.347 nan 8.210 nan 0.000 0.498 294 A N 3.397 126.139 122.820 -0.129 0.000 2.280 294 A HA 0.689 5.007 4.320 -0.002 0.000 0.320 294 A C -0.497 177.083 177.584 -0.006 0.000 1.366 294 A CA -0.392 51.590 52.037 -0.092 0.000 0.938 294 A CB -0.032 18.910 19.000 -0.097 0.000 1.157 294 A HN 0.562 nan 8.150 nan 0.000 0.536 295 L N 1.229 122.448 121.223 -0.006 0.000 2.635 295 L HA 0.477 4.816 4.340 -0.002 0.000 0.250 295 L C 1.267 178.165 176.870 0.045 0.000 1.117 295 L CA -0.027 54.829 54.840 0.026 0.000 0.834 295 L CB 0.575 42.637 42.059 0.005 0.000 1.544 295 L HN 0.730 nan 8.230 nan 0.000 0.511 296 D N -2.198 118.233 120.400 0.051 0.000 2.433 296 D HA 0.284 4.923 4.640 -0.002 0.000 0.211 296 D C 0.401 176.745 176.300 0.074 0.000 1.114 296 D CA 0.344 54.388 54.000 0.072 0.000 0.837 296 D CB 0.645 41.485 40.800 0.067 0.000 0.984 296 D HN 0.503 nan 8.370 nan 0.000 0.505 297 G N -0.432 108.400 108.800 0.053 0.000 2.815 297 G HA2 0.358 4.316 3.960 -0.002 0.000 0.305 297 G HA3 0.358 4.316 3.960 -0.002 0.000 0.305 297 G C -1.083 173.812 174.900 -0.008 0.000 1.277 297 G CA -0.856 44.281 45.100 0.061 0.000 0.795 297 G HN -0.087 nan 8.290 nan 0.000 0.528 298 K N 0.306 120.656 120.400 -0.084 0.000 2.270 298 K HA 0.238 4.556 4.320 -0.002 0.000 0.276 298 K C 1.154 177.644 176.600 -0.184 0.000 1.023 298 K CA -0.569 55.568 56.287 -0.250 0.000 0.955 298 K CB 2.274 34.374 32.500 -0.667 0.000 0.975 298 K HN 0.435 nan 8.250 nan 0.000 0.471 299 I N 2.584 123.069 120.570 -0.142 0.000 2.657 299 I HA -0.309 3.860 4.170 -0.002 0.000 0.261 299 I C 2.123 178.197 176.117 -0.072 0.000 1.212 299 I CA 1.589 62.839 61.300 -0.085 0.000 1.453 299 I CB 0.169 38.126 38.000 -0.072 0.000 1.092 299 I HN 0.549 nan 8.210 nan 0.000 0.452 300 K N -0.845 119.480 120.400 -0.125 0.000 2.276 300 K HA -0.005 4.313 4.320 -0.002 0.000 0.198 300 K C 0.444 177.075 176.600 0.052 0.000 1.052 300 K CA 0.030 56.286 56.287 -0.053 0.000 0.984 300 K CB -0.391 32.069 32.500 -0.065 0.000 0.836 300 K HN 0.203 nan 8.250 nan 0.000 0.490 301 H N 2.594 121.662 119.070 -0.003 0.000 2.972 301 H HA 0.013 4.568 4.556 -0.002 0.000 0.343 301 H C 1.103 176.430 175.328 -0.002 0.000 1.054 301 H CA 0.349 56.395 56.048 -0.004 0.000 1.412 301 H CB 1.110 30.868 29.762 -0.007 0.000 1.385 301 H HN 0.375 nan 8.280 nan 0.000 0.600 302 E N 1.451 121.724 120.200 0.122 0.000 2.028 302 E HA -0.148 4.200 4.350 -0.002 0.000 0.190 302 E C 0.563 177.191 176.600 0.048 0.000 0.984 302 E CA 0.947 57.384 56.400 0.061 0.000 0.800 302 E CB 0.172 29.892 29.700 0.033 0.000 0.758 302 E HN 0.758 nan 8.360 nan 0.000 0.448 303 D N 0.513 120.934 120.400 0.033 0.000 2.355 303 D HA -0.047 4.591 4.640 -0.002 0.000 0.253 303 D C -0.232 176.084 176.300 0.027 0.000 1.187 303 D CA 0.266 54.275 54.000 0.015 0.000 0.900 303 D CB -0.157 40.632 40.800 -0.018 0.000 0.915 303 D HN -0.096 nan 8.370 nan 0.000 0.516 304 T N 1.824 116.411 114.554 0.054 0.000 2.799 304 T HA 0.313 4.662 4.350 -0.002 0.000 0.286 304 T C 0.351 175.068 174.700 0.027 0.000 0.973 304 T CA -0.717 61.412 62.100 0.049 0.000 1.035 304 T CB 1.264 70.171 68.868 0.065 0.000 0.932 304 T HN 0.307 nan 8.240 nan 0.000 0.469 305 N N 2.371 121.078 118.700 0.012 0.000 3.229 305 N HA 0.429 5.168 4.740 -0.002 0.000 0.315 305 N C -0.929 174.589 175.510 0.013 0.000 1.520 305 N CA -0.968 52.082 53.050 -0.001 0.000 0.769 305 N CB 1.057 39.514 38.487 -0.051 0.000 1.766 305 N HN 0.305 nan 8.380 nan 0.000 0.618 306 L N 0.859 122.106 121.223 0.040 0.000 2.461 306 L HA 0.291 4.630 4.340 -0.002 0.000 0.272 306 L C 1.035 178.000 176.870 0.160 0.000 1.197 306 L CA -0.478 54.444 54.840 0.137 0.000 0.836 306 L CB 0.459 42.661 42.059 0.238 0.000 1.105 306 L HN 0.688 nan 8.230 nan 0.000 0.477 307 A N 2.841 125.786 122.820 0.208 0.000 2.366 307 A HA 0.408 4.726 4.320 -0.002 0.000 0.249 307 A C 0.208 178.006 177.584 0.356 0.000 1.084 307 A CA -0.328 51.835 52.037 0.210 0.000 0.794 307 A CB 0.281 19.369 19.000 0.148 0.000 1.034 307 A HN 0.722 nan 8.150 nan 0.000 0.491 308 S N 0.576 116.452 115.700 0.294 0.000 2.616 308 S HA 0.384 4.852 4.470 -0.002 0.000 0.277 308 S C 0.434 175.186 174.600 0.253 0.000 1.234 308 S CA -0.601 57.772 58.200 0.288 0.000 1.028 308 S CB 1.135 64.471 63.200 0.227 0.000 0.988 308 S HN 0.714 nan 8.310 nan 0.000 0.522 309 S N 2.332 118.179 115.700 0.245 0.000 2.563 309 S HA 0.046 4.515 4.470 -0.002 0.000 0.294 309 S C 0.574 175.240 174.600 0.110 0.000 1.279 309 S CA -0.016 58.288 58.200 0.173 0.000 1.069 309 S CB -0.052 63.227 63.200 0.131 0.000 0.828 309 S HN 0.678 nan 8.310 nan 0.000 0.497 310 T N 3.570 118.170 114.554 0.077 0.000 2.940 310 T HA 0.195 4.543 4.350 -0.002 0.000 0.309 310 T C 0.290 175.030 174.700 0.066 0.000 1.056 310 T CA 0.287 62.431 62.100 0.073 0.000 1.137 310 T CB -0.024 68.879 68.868 0.058 0.000 0.976 310 T HN 0.413 nan 8.240 nan 0.000 0.547 311 I N 3.676 124.287 120.570 0.069 0.000 2.595 311 I HA 0.311 4.479 4.170 -0.002 0.000 0.275 311 I C -0.108 176.045 176.117 0.060 0.000 1.092 311 I CA -0.273 61.064 61.300 0.062 0.000 1.145 311 I CB 0.610 38.648 38.000 0.064 0.000 1.276 311 I HN 0.518 nan 8.210 nan 0.000 0.497 312 I N 4.944 125.548 120.570 0.056 0.000 2.517 312 I HA 0.068 4.237 4.170 -0.002 0.000 0.285 312 I C 0.536 176.686 176.117 0.055 0.000 1.106 312 I CA -0.351 60.984 61.300 0.058 0.000 1.402 312 I CB 0.227 38.257 38.000 0.050 0.000 1.399 312 I HN 0.351 nan 8.210 nan 0.000 0.535 313 K N 5.143 125.582 120.400 0.064 0.000 2.295 313 K HA 0.093 4.412 4.320 -0.002 0.000 0.270 313 K C 0.294 176.927 176.600 0.054 0.000 1.011 313 K CA -0.293 56.029 56.287 0.060 0.000 0.953 313 K CB 0.317 32.861 32.500 0.073 0.000 0.956 313 K HN 0.381 nan 8.250 nan 0.000 0.477 314 E N 1.002 121.230 120.200 0.046 0.000 2.493 314 E HA -0.034 4.315 4.350 -0.002 0.000 0.255 314 E C 0.620 177.244 176.600 0.040 0.000 0.999 314 E CA 1.256 57.679 56.400 0.039 0.000 0.934 314 E CB 0.168 29.889 29.700 0.035 0.000 0.940 314 E HN 0.801 nan 8.360 nan 0.000 0.473 315 G N 3.976 112.797 108.800 0.034 0.000 2.175 315 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.244 315 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.244 315 G C 0.287 175.204 174.900 0.028 0.000 0.982 315 G CA -0.138 44.979 45.100 0.029 0.000 0.641 315 G HN 0.456 nan 8.290 nan 0.000 0.527 316 I N 1.223 121.816 120.570 0.038 0.000 2.488 316 I HA 0.387 4.556 4.170 -0.002 0.000 0.299 316 I C -0.088 176.045 176.117 0.026 0.000 0.984 316 I CA -1.253 60.070 61.300 0.038 0.000 1.250 316 I CB 1.449 39.493 38.000 0.072 0.000 1.389 316 I HN 0.056 nan 8.210 nan 0.000 0.488 317 D N 4.373 124.781 120.400 0.014 0.000 2.317 317 D HA 0.072 4.711 4.640 -0.002 0.000 0.252 317 D C 1.021 177.330 176.300 0.016 0.000 1.174 317 D CA -0.253 53.752 54.000 0.008 0.000 0.866 317 D CB 1.218 42.016 40.800 -0.004 0.000 1.127 317 D HN 0.488 nan 8.370 nan 0.000 0.467 318 K N 1.157 121.566 120.400 0.015 0.000 2.160 318 K HA -0.210 4.109 4.320 -0.002 0.000 0.206 318 K C 1.515 178.117 176.600 0.003 0.000 1.047 318 K CA 1.844 58.141 56.287 0.017 0.000 0.930 318 K CB -0.693 31.816 32.500 0.016 0.000 0.720 318 K HN 0.403 nan 8.250 nan 0.000 0.450 319 T N -0.535 114.012 114.554 -0.011 0.000 2.881 319 T HA -0.082 4.266 4.350 -0.002 0.000 0.270 319 T C 1.952 176.626 174.700 -0.044 0.000 1.068 319 T CA 1.103 63.180 62.100 -0.038 0.000 1.131 319 T CB -0.664 68.183 68.868 -0.035 0.000 0.871 319 T HN 0.062 nan 8.240 nan 0.000 0.479 320 V N 1.252 121.163 119.914 -0.006 0.000 3.026 320 V HA -0.046 4.073 4.120 -0.002 0.000 0.265 320 V C 2.305 178.425 176.094 0.044 0.000 1.121 320 V CA 1.055 63.367 62.300 0.021 0.000 1.142 320 V CB -0.852 30.993 31.823 0.037 0.000 0.730 320 V HN 0.462 nan 8.190 nan 0.000 0.503 321 M N -0.848 118.768 119.600 0.028 0.000 2.506 321 M HA 0.219 4.697 4.480 -0.002 0.000 0.260 321 M C 2.046 178.357 176.300 0.019 0.000 1.104 321 M CA 1.116 56.449 55.300 0.055 0.000 1.112 321 M CB -0.986 31.650 32.600 0.060 0.000 1.401 321 M HN 0.459 nan 8.290 nan 0.000 0.473 322 G N 1.587 110.317 108.800 -0.117 0.000 4.754 322 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.222 322 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.222 322 G C 0.431 175.235 174.900 -0.160 0.000 1.377 322 G CA 0.311 45.188 45.100 -0.372 0.000 0.942 322 G HN 0.441 nan 8.290 nan 0.000 0.671 323 I N 1.206 121.821 120.570 0.074 0.000 2.608 323 I HA 0.613 4.781 4.170 -0.002 0.000 0.295 323 I C -0.327 175.842 176.117 0.086 0.000 1.049 323 I CA -0.874 60.504 61.300 0.130 0.000 1.063 323 I CB 2.092 40.211 38.000 0.198 0.000 1.248 323 I HN 0.158 nan 8.210 nan 0.000 0.424 324 L N 6.089 127.353 121.223 0.068 0.000 2.319 324 L HA 0.582 4.920 4.340 -0.002 0.000 0.281 324 L C -0.693 176.180 176.870 0.006 0.000 1.005 324 L CA -0.800 54.067 54.840 0.044 0.000 0.828 324 L CB 1.727 43.813 42.059 0.045 0.000 1.227 324 L HN 0.271 nan 8.230 nan 0.000 0.415 325 V N 2.206 122.113 119.914 -0.011 0.000 2.532 325 V HA 0.717 4.836 4.120 -0.002 0.000 0.295 325 V C 0.036 176.049 176.094 -0.135 0.000 1.041 325 V CA -0.261 61.981 62.300 -0.098 0.000 0.926 325 V CB 1.972 33.762 31.823 -0.055 0.000 0.992 325 V HN 0.937 nan 8.190 nan 0.000 0.457 326 S N 3.282 118.793 115.700 -0.315 0.000 2.570 326 S HA 0.808 5.276 4.470 -0.002 0.000 0.270 326 S C -1.620 172.628 174.600 -0.586 0.000 1.149 326 S CA -0.844 57.186 58.200 -0.283 0.000 0.837 326 S CB 1.482 64.597 63.200 -0.143 0.000 1.124 326 S HN 0.412 nan 8.310 nan 0.000 0.465 327 Y N 0.650 120.746 120.300 -0.340 0.000 2.570 327 Y HA 0.743 5.292 4.550 -0.002 0.000 0.345 327 Y C 0.072 175.614 175.900 -0.596 0.000 1.014 327 Y CA -0.606 57.178 58.100 -0.526 0.000 1.063 327 Y CB 2.268 40.191 38.460 -0.896 0.000 1.272 327 Y HN 1.013 nan 8.280 nan 0.000 0.477 328 Q N 0.431 120.143 119.800 -0.146 0.000 2.738 328 Q HA 0.631 4.969 4.340 -0.002 0.000 0.301 328 Q C -2.239 173.968 176.000 0.345 0.000 0.901 328 Q CA -1.043 54.822 55.803 0.104 0.000 0.756 328 Q CB 2.145 30.923 28.738 0.066 0.000 1.463 328 Q HN 0.464 nan 8.270 nan 0.000 0.432 329 I N 1.302 122.057 120.570 0.309 0.000 2.389 329 I HA 0.435 4.604 4.170 -0.002 0.000 0.288 329 I C -0.663 175.537 176.117 0.139 0.000 0.999 329 I CA -0.617 60.810 61.300 0.212 0.000 1.129 329 I CB 1.582 39.664 38.000 0.138 0.000 1.288 329 I HN 0.608 nan 8.210 nan 0.000 0.444 330 K N 5.684 126.151 120.400 0.112 0.000 2.235 330 K HA 0.580 4.899 4.320 -0.002 0.000 0.266 330 K C -1.263 175.384 176.600 0.078 0.000 0.980 330 K CA -0.519 55.826 56.287 0.096 0.000 0.849 330 K CB 2.121 34.673 32.500 0.086 0.000 1.098 330 K HN 0.316 nan 8.250 nan 0.000 0.445 331 V N 5.459 125.424 119.914 0.085 0.000 2.349 331 V HA 0.292 4.410 4.120 -0.002 0.000 0.284 331 V C -0.579 175.553 176.094 0.062 0.000 1.014 331 V CA -0.959 61.383 62.300 0.069 0.000 0.826 331 V CB 1.155 33.026 31.823 0.080 0.000 1.009 331 V HN 0.616 nan 8.190 nan 0.000 0.431 332 K N 6.086 126.503 120.400 0.028 0.000 2.235 332 K HA 0.782 5.101 4.320 -0.002 0.000 0.266 332 K C -1.185 175.389 176.600 -0.042 0.000 0.980 332 K CA -0.651 55.631 56.287 -0.007 0.000 0.849 332 K CB 2.056 34.554 32.500 -0.004 0.000 1.098 332 K HN 0.460 nan 8.250 nan 0.000 0.445 333 L N 2.312 123.474 121.223 -0.101 0.000 2.295 333 L HA 0.331 4.669 4.340 -0.002 0.000 0.285 333 L C -0.213 176.577 176.870 -0.134 0.000 1.035 333 L CA -0.877 53.897 54.840 -0.111 0.000 0.806 333 L CB 1.552 43.527 42.059 -0.140 0.000 1.214 333 L HN 0.639 nan 8.230 nan 0.000 0.426 334 T N 1.958 116.452 114.554 -0.100 0.000 3.005 334 T HA 0.349 4.697 4.350 -0.002 0.000 0.323 334 T C 0.318 174.943 174.700 -0.124 0.000 1.131 334 T CA -0.481 61.555 62.100 -0.108 0.000 0.977 334 T CB 0.429 69.252 68.868 -0.075 0.000 1.055 334 T HN 0.205 nan 8.240 nan 0.000 0.562 335 V N 2.936 122.741 119.914 -0.182 0.000 3.003 335 V HA 0.517 4.636 4.120 -0.002 0.000 0.305 335 V C 0.682 176.651 176.094 -0.208 0.000 1.078 335 V CA -0.670 61.502 62.300 -0.213 0.000 1.083 335 V CB 1.256 32.857 31.823 -0.370 0.000 1.039 335 V HN 0.980 nan 8.190 nan 0.000 0.481 336 S N 1.012 116.606 115.700 -0.178 0.000 2.789 336 S HA 0.607 5.076 4.470 -0.002 0.000 0.286 336 S C -0.259 174.263 174.600 -0.130 0.000 1.153 336 S CA -0.210 57.906 58.200 -0.140 0.000 1.084 336 S CB 1.198 64.344 63.200 -0.090 0.000 1.036 336 S HN 1.186 nan 8.310 nan 0.000 0.484 337 G N 2.904 111.619 108.800 -0.141 0.000 3.102 337 G HA2 0.509 4.468 3.960 -0.002 0.000 0.345 337 G HA3 0.509 4.468 3.960 -0.002 0.000 0.345 337 G C -0.438 174.422 174.900 -0.067 0.000 1.200 337 G CA -0.614 44.424 45.100 -0.104 0.000 1.163 337 G HN 0.679 nan 8.290 nan 0.000 0.465 338 L N 2.095 123.287 121.223 -0.051 0.000 2.698 338 L HA 0.269 4.608 4.340 -0.002 0.000 0.272 338 L C 0.862 177.715 176.870 -0.028 0.000 1.154 338 L CA 0.650 55.468 54.840 -0.037 0.000 0.964 338 L CB 0.497 42.538 42.059 -0.030 0.000 1.272 338 L HN 0.642 nan 8.230 nan 0.000 0.483 339 L N 1.927 123.135 121.223 -0.024 0.000 1.282 339 L HA 0.262 4.601 4.340 -0.002 0.000 0.066 339 L C 1.272 178.137 176.870 -0.009 0.000 1.525 339 L CA 0.962 55.793 54.840 -0.016 0.000 1.112 339 L CB -0.477 41.572 42.059 -0.018 0.000 2.241 339 L HN 0.473 nan 8.230 nan 0.000 0.439 340 G N -1.450 107.348 108.800 -0.004 0.000 2.894 340 G HA2 0.245 4.204 3.960 -0.002 0.000 0.202 340 G HA3 0.245 4.204 3.960 -0.002 0.000 0.202 340 G C 0.516 175.415 174.900 -0.002 0.000 1.130 340 G CA 0.938 46.042 45.100 0.005 0.000 0.820 340 G HN 0.175 nan 8.290 nan 0.000 0.647 341 E N -1.294 118.902 120.200 -0.008 0.000 2.385 341 E HA 0.043 4.391 4.350 -0.002 0.000 0.093 341 E C 1.049 177.628 176.600 -0.036 0.000 0.756 341 E CA -0.172 56.216 56.400 -0.020 0.000 1.441 341 E CB -0.776 28.917 29.700 -0.011 0.000 1.215 341 E HN 0.162 nan 8.360 nan 0.000 0.451 342 L N 0.567 121.766 121.223 -0.041 0.000 2.549 342 L HA 0.046 4.384 4.340 -0.002 0.000 0.229 342 L C 2.049 178.832 176.870 -0.145 0.000 1.158 342 L CA 1.730 56.521 54.840 -0.081 0.000 0.842 342 L CB -0.234 41.783 42.059 -0.069 0.000 0.952 342 L HN 0.073 nan 8.230 nan 0.000 0.452 343 T N -2.783 111.708 114.554 -0.106 0.000 3.160 343 T HA -0.058 4.290 4.350 -0.002 0.000 0.257 343 T C 1.922 176.560 174.700 -0.104 0.000 1.147 343 T CA 0.962 62.995 62.100 -0.111 0.000 1.064 343 T CB -0.007 68.816 68.868 -0.075 0.000 0.949 343 T HN 0.414 nan 8.240 nan 0.000 0.526 344 S N 0.521 116.163 115.700 -0.097 0.000 2.497 344 S HA 0.128 4.596 4.470 -0.002 0.000 0.218 344 S C 1.000 175.540 174.600 -0.100 0.000 1.023 344 S CA 0.361 58.513 58.200 -0.079 0.000 0.913 344 S CB -0.313 62.856 63.200 -0.052 0.000 0.800 344 S HN 0.582 nan 8.310 nan 0.000 0.505 345 S N 2.018 117.635 115.700 -0.138 0.000 2.784 345 S HA 0.047 4.515 4.470 -0.002 0.000 0.322 345 S C -0.255 174.242 174.600 -0.170 0.000 1.234 345 S CA -0.159 57.945 58.200 -0.159 0.000 1.064 345 S CB 0.020 63.053 63.200 -0.278 0.000 0.787 345 S HN 0.587 nan 8.310 nan 0.000 0.506 346 E N 3.074 123.203 120.200 -0.118 0.000 2.267 346 E HA 0.391 4.740 4.350 -0.002 0.000 0.248 346 E C -0.148 176.373 176.600 -0.132 0.000 0.899 346 E CA -0.896 55.430 56.400 -0.123 0.000 0.764 346 E CB 1.529 31.184 29.700 -0.074 0.000 1.227 346 E HN 0.748 nan 8.360 nan 0.000 0.421 347 V N 1.287 121.042 119.914 -0.266 0.000 2.904 347 V HA 0.967 5.085 4.120 -0.002 0.000 0.305 347 V C -0.132 175.839 176.094 -0.205 0.000 1.067 347 V CA -0.088 61.980 62.300 -0.387 0.000 1.044 347 V CB 1.281 32.321 31.823 -1.306 0.000 1.050 347 V HN 0.690 nan 8.190 nan 0.000 0.475 348 A N 2.456 125.313 122.820 0.062 0.000 2.610 348 A HA 0.962 5.280 4.320 -0.002 0.000 0.291 348 A C -0.306 177.479 177.584 0.334 0.000 1.086 348 A CA -0.079 52.057 52.037 0.165 0.000 0.677 348 A CB 1.579 20.638 19.000 0.098 0.000 1.278 348 A HN 2.197 nan 8.150 nan 0.000 0.414 349 T N -1.567 113.138 114.554 0.250 0.000 2.762 349 T HA 0.800 5.149 4.350 -0.002 0.000 0.301 349 T C -1.346 173.441 174.700 0.145 0.000 1.299 349 T CA -0.658 61.567 62.100 0.209 0.000 1.005 349 T CB 1.742 70.744 68.868 0.223 0.000 1.377 349 T HN 0.757 nan 8.240 nan 0.000 0.504 350 E N -0.346 119.925 120.200 0.118 0.000 2.383 350 E HA 0.688 5.037 4.350 -0.002 0.000 0.275 350 E C -1.495 175.169 176.600 0.106 0.000 0.918 350 E CA -0.943 55.523 56.400 0.111 0.000 0.764 350 E CB 2.554 32.315 29.700 0.102 0.000 1.252 350 E HN 0.586 nan 8.360 nan 0.000 0.449 351 V N 2.794 122.784 119.914 0.128 0.000 2.447 351 V HA 0.457 4.575 4.120 -0.002 0.000 0.292 351 V C -2.296 173.918 176.094 0.199 0.000 1.021 351 V CA -1.810 60.572 62.300 0.138 0.000 0.850 351 V CB 1.571 33.470 31.823 0.127 0.000 1.005 351 V HN 0.594 nan 8.190 nan 0.000 0.426 352 P HA 0.454 nan 4.420 nan 0.000 0.274 352 P C -1.048 176.404 177.300 0.254 0.000 1.231 352 P CA -0.006 63.177 63.100 0.139 0.000 0.790 352 P CB 1.032 32.771 31.700 0.065 0.000 0.951 353 F N -1.051 118.967 119.950 0.113 0.000 2.713 353 F HA 0.637 5.163 4.527 -0.002 0.000 0.311 353 F C -1.092 174.793 175.800 0.142 0.000 1.141 353 F CA -1.352 56.728 58.000 0.134 0.000 0.939 353 F CB 1.227 40.330 39.000 0.171 0.000 1.325 353 F HN 0.022 nan 8.300 nan 0.000 0.453 354 R N 1.730 122.394 120.500 0.274 0.000 2.532 354 R HA 0.733 5.072 4.340 -0.002 0.000 0.295 354 R C -1.801 174.624 176.300 0.208 0.000 0.968 354 R CA -1.050 55.125 56.100 0.126 0.000 0.916 354 R CB 2.288 32.652 30.300 0.108 0.000 1.124 354 R HN 0.830 nan 8.270 nan 0.000 0.463 355 L N 4.335 125.568 121.223 0.016 0.000 2.385 355 L HA 0.566 4.904 4.340 -0.002 0.000 0.273 355 L C -0.628 176.109 176.870 -0.222 0.000 0.990 355 L CA -0.203 54.539 54.840 -0.163 0.000 0.821 355 L CB 1.521 43.240 42.059 -0.566 0.000 1.279 355 L HN 0.785 nan 8.230 nan 0.000 0.412 356 M N 0.964 120.407 119.600 -0.262 0.000 3.767 356 M HA 0.497 4.975 4.480 -0.002 0.000 0.327 356 M C -1.367 174.890 176.300 -0.073 0.000 1.529 356 M CA -1.010 54.223 55.300 -0.112 0.000 0.871 356 M CB 1.663 34.311 32.600 0.079 0.000 2.008 356 M HN 0.432 nan 8.290 nan 0.000 0.485 357 H N -0.027 119.083 119.070 0.067 0.000 2.482 357 H HA 0.514 5.069 4.556 -0.002 0.000 0.344 357 H C -2.516 172.629 175.328 -0.306 0.000 1.151 357 H CA -1.026 54.951 56.048 -0.118 0.000 1.300 357 H CB 0.754 30.159 29.762 -0.596 0.000 1.494 357 H HN 0.287 nan 8.280 nan 0.000 0.542 358 P HA -0.141 nan 4.420 nan 0.000 0.263 358 P C -0.358 176.772 177.300 -0.284 0.000 1.168 358 P CA 0.429 62.887 63.100 -1.069 0.000 0.759 358 P CB 0.416 31.789 31.700 -0.544 0.000 0.782 359 Q N 4.317 123.987 119.800 -0.217 0.000 2.354 359 Q HA -0.032 4.307 4.340 -0.002 0.000 0.310 359 Q C -1.689 174.238 176.000 -0.121 0.000 1.104 359 Q CA -0.788 55.005 55.803 -0.016 0.000 0.968 359 Q CB -0.220 28.554 28.738 0.059 0.000 1.251 359 Q HN 0.361 nan 8.270 nan 0.000 0.411 360 P HA -0.065 nan 4.420 nan 0.000 0.267 360 P C -0.758 176.404 177.300 -0.230 0.000 1.209 360 P CA 0.222 63.123 63.100 -0.332 0.000 0.763 360 P CB 0.716 32.086 31.700 -0.549 0.000 0.816 361 E N 2.678 122.759 120.200 -0.199 0.000 2.773 361 E HA -0.018 4.330 4.350 -0.002 0.000 0.302 361 E C -0.153 176.372 176.600 -0.124 0.000 1.574 361 E CA -0.002 56.317 56.400 -0.134 0.000 1.775 361 E CB -1.079 28.553 29.700 -0.113 0.000 1.413 361 E HN 0.294 nan 8.360 nan 0.000 0.471 362 D N 0.151 120.469 120.400 -0.137 0.000 3.018 362 D HA 0.124 4.763 4.640 -0.002 0.000 0.331 362 D C -1.895 174.357 176.300 -0.080 0.000 1.334 362 D CA -1.378 52.556 54.000 -0.110 0.000 0.900 362 D CB 0.643 41.365 40.800 -0.129 0.000 1.059 362 D HN 0.144 nan 8.370 nan 0.000 0.498 363 P HA 0.212 nan 4.420 nan 0.000 0.249 363 P C -0.022 177.258 177.300 -0.034 0.000 1.583 363 P CA -0.128 62.946 63.100 -0.044 0.000 0.988 363 P CB 0.557 32.235 31.700 -0.038 0.000 1.530 364 D N -1.583 118.795 120.400 -0.037 0.000 2.911 364 D HA -0.150 4.489 4.640 -0.002 0.000 0.199 364 D C 0.870 177.152 176.300 -0.030 0.000 1.041 364 D CA 1.917 55.899 54.000 -0.030 0.000 1.013 364 D CB -1.829 38.958 40.800 -0.021 0.000 1.093 364 D HN 0.132 nan 8.370 nan 0.000 0.431 365 T N -0.919 113.615 114.554 -0.034 0.000 2.942 365 T HA 0.256 4.604 4.350 -0.002 0.000 0.265 365 T C 1.027 175.705 174.700 -0.038 0.000 1.062 365 T CA 0.927 63.008 62.100 -0.033 0.000 1.139 365 T CB -0.059 68.790 68.868 -0.032 0.000 0.883 365 T HN 0.531 nan 8.240 nan 0.000 0.468 366 A N 2.507 125.299 122.820 -0.046 0.000 2.410 366 A HA 0.296 4.615 4.320 -0.002 0.000 0.292 366 A C 0.280 177.834 177.584 -0.050 0.000 1.232 366 A CA -0.202 51.803 52.037 -0.053 0.000 0.893 366 A CB 0.035 18.996 19.000 -0.065 0.000 1.131 366 A HN 0.155 nan 8.150 nan 0.000 0.530 367 K N 3.018 123.389 120.400 -0.048 0.000 2.291 367 K HA 0.383 4.702 4.320 -0.002 0.000 0.242 367 K C 0.510 177.077 176.600 -0.055 0.000 1.098 367 K CA -0.006 56.254 56.287 -0.045 0.000 1.036 367 K CB 1.019 33.497 32.500 -0.037 0.000 1.655 367 K HN 0.780 nan 8.250 nan 0.000 0.432 368 A N 0.000 122.783 122.820 -0.062 0.000 2.254 368 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 368 A CA 0.000 51.989 52.037 -0.079 0.000 0.836 368 A CB 0.000 18.950 19.000 -0.084 0.000 0.831 368 A HN 0.000 nan 8.150 nan 0.000 0.486