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_A 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 0.000 176.201 176.300 -0.164 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 K N 1.848 122.063 120.400 -0.309 0.000 2.144 2 K HA 0.737 5.057 4.320 0.000 0.000 0.270 2 K C -0.339 176.110 176.600 -0.251 0.000 1.005 2 K CA 0.130 56.091 56.287 -0.543 0.000 0.932 2 K CB 1.471 33.552 32.500 -0.699 0.000 1.021 2 K HN 0.235 nan 8.250 nan 0.000 0.462 3 A N 3.014 125.725 122.820 -0.182 0.000 2.322 3 A HA 0.337 4.657 4.320 0.000 0.000 0.269 3 A C -0.175 177.361 177.584 -0.080 0.000 1.094 3 A CA -0.453 51.535 52.037 -0.081 0.000 0.807 3 A CB 0.118 19.097 19.000 -0.034 0.000 1.047 3 A HN 0.966 nan 8.150 nan 0.000 0.487 4 N N -0.242 118.456 118.700 -0.004 0.000 3.856 4 N HA -0.063 4.677 4.740 0.000 0.000 0.108 4 N C -1.449 174.204 175.510 0.238 0.000 0.827 4 N CA -0.191 52.891 53.050 0.053 0.000 3.281 4 N CB -0.528 37.865 38.487 -0.156 0.000 1.226 4 N HN 0.776 nan 8.380 nan 0.000 0.813 5 K N 1.012 121.497 120.400 0.142 0.000 2.356 5 K HA -0.120 4.200 4.320 0.000 0.000 0.252 5 K C -2.139 174.553 176.600 0.154 0.000 1.187 5 K CA -0.056 56.310 56.287 0.131 0.000 1.227 5 K CB -0.183 32.357 32.500 0.067 0.000 0.758 5 K HN 0.220 nan 8.250 nan 0.000 0.510 6 P HA 0.197 nan 4.420 nan 0.000 0.286 6 P C -1.061 176.212 177.300 -0.046 0.000 1.293 6 P CA -0.618 62.452 63.100 -0.050 0.000 0.770 6 P CB 0.803 32.407 31.700 -0.160 0.000 1.206 7 A N -0.499 122.252 122.820 -0.116 0.000 2.518 7 A HA 0.560 4.880 4.320 0.000 0.000 0.295 7 A C -2.934 174.559 177.584 -0.152 0.000 1.052 7 A CA -1.029 50.963 52.037 -0.076 0.000 0.824 7 A CB 0.660 19.653 19.000 -0.011 0.000 1.325 7 A HN 0.352 nan 8.150 nan 0.000 0.394 8 P HA 0.473 nan 4.420 nan 0.000 0.278 8 P C -0.355 176.860 177.300 -0.142 0.000 1.238 8 P CA -0.073 62.938 63.100 -0.149 0.000 0.794 8 P CB 1.532 33.177 31.700 -0.092 0.000 0.955 9 N N -0.053 118.546 118.700 -0.167 0.000 2.216 9 N HA -0.025 4.715 4.740 0.000 0.000 0.282 9 N C 0.953 176.475 175.510 0.019 0.000 0.914 9 N CA 0.436 53.433 53.050 -0.087 0.000 0.805 9 N CB 0.576 38.978 38.487 -0.142 0.000 1.883 9 N HN 0.651 nan 8.380 nan 0.000 0.871 10 H N -1.468 117.549 119.070 -0.088 0.000 1.762 10 H HA 0.442 4.998 4.556 0.000 0.000 0.147 10 H C -0.327 174.931 175.328 -0.116 0.000 1.063 10 H CA 0.318 56.315 56.048 -0.085 0.000 1.081 10 H CB 2.182 31.897 29.762 -0.077 0.000 0.814 10 H HN -0.154 nan 8.280 nan 0.000 0.296 11 V N 2.222 121.849 119.914 -0.479 0.000 3.029 11 V HA 0.221 4.341 4.120 0.000 0.000 0.252 11 V C -1.258 174.409 176.094 -0.711 0.000 1.161 11 V CA -0.379 61.645 62.300 -0.460 0.000 0.948 11 V CB 1.750 33.412 31.823 -0.268 0.000 1.055 11 V HN 0.291 nan 8.190 nan 0.000 0.496 12 I N 4.613 124.782 120.570 -0.668 0.000 2.465 12 I HA 0.583 4.753 4.170 0.000 0.000 0.291 12 I C -0.802 175.031 176.117 -0.473 0.000 1.014 12 I CA -0.595 60.380 61.300 -0.542 0.000 1.093 12 I CB 2.185 40.027 38.000 -0.263 0.000 1.267 12 I HN 0.368 nan 8.210 nan 0.000 0.431 13 F N 5.038 125.030 119.950 0.069 0.000 2.394 13 F HA 0.473 5.000 4.527 0.000 0.000 0.340 13 F C 0.402 176.242 175.800 0.067 0.000 1.105 13 F CA -0.609 57.430 58.000 0.065 0.000 1.124 13 F CB 0.937 39.968 39.000 0.051 0.000 1.145 13 F HN 0.343 nan 8.300 nan 0.000 0.505 14 K N 1.704 122.195 120.400 0.151 0.000 2.385 14 K HA 0.748 5.068 4.320 0.000 0.000 0.248 14 K C -1.460 175.085 176.600 -0.092 0.000 0.955 14 K CA -1.193 55.022 56.287 -0.120 0.000 0.816 14 K CB 2.822 35.178 32.500 -0.239 0.000 1.250 14 K HN 0.522 nan 8.250 nan 0.000 0.434 15 K N 2.783 123.075 120.400 -0.182 0.000 2.588 15 K HA 0.319 4.639 4.320 0.000 0.000 0.250 15 K C -1.502 175.029 176.600 -0.116 0.000 0.972 15 K CA -0.521 55.710 56.287 -0.093 0.000 0.821 15 K CB 1.418 33.898 32.500 -0.035 0.000 1.249 15 K HN 0.702 nan 8.250 nan 0.000 0.442 16 I N 2.354 122.877 120.570 -0.077 0.000 2.428 16 I HA 0.176 4.346 4.170 0.000 0.000 0.296 16 I C 0.847 176.947 176.117 -0.028 0.000 0.985 16 I CA -0.385 60.881 61.300 -0.058 0.000 1.260 16 I CB 1.774 39.752 38.000 -0.037 0.000 1.389 16 I HN 0.554 nan 8.210 nan 0.000 0.484 17 S N 5.206 120.894 115.700 -0.020 0.000 2.600 17 S HA 0.214 4.684 4.470 0.000 0.000 0.265 17 S C 1.197 175.796 174.600 -0.002 0.000 1.325 17 S CA -0.554 57.643 58.200 -0.004 0.000 1.002 17 S CB 1.114 64.316 63.200 0.004 0.000 0.921 17 S HN 0.763 nan 8.310 nan 0.000 0.554 18 R N 0.551 121.053 120.500 0.003 0.000 2.096 18 R HA -0.173 4.167 4.340 0.000 0.000 0.235 18 R C 1.212 177.513 176.300 0.002 0.000 1.127 18 R CA 2.040 58.142 56.100 0.003 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 0.324 120.726 120.400 0.004 0.000 2.265 19 D HA -0.149 4.491 4.640 0.000 0.000 0.208 19 D C 0.448 176.743 176.300 -0.008 0.000 0.977 19 D CA 1.091 55.091 54.000 -0.001 0.000 0.871 19 D CB 0.178 40.981 40.800 0.005 0.000 0.925 19 D HN 0.177 nan 8.370 nan 0.000 0.485 20 K N -1.727 118.668 120.400 -0.009 0.000 3.529 20 K HA -0.213 4.107 4.320 0.000 0.000 0.313 20 K C 1.392 177.981 176.600 -0.018 0.000 1.316 20 K CA 0.995 57.276 56.287 -0.010 0.000 0.988 20 K CB -2.177 30.320 32.500 -0.006 0.000 1.252 20 K HN 0.376 nan 8.250 nan 0.000 0.438 21 S N -0.111 115.572 115.700 -0.028 0.000 2.395 21 S HA 0.050 4.520 4.470 0.000 0.000 0.225 21 S C 1.173 175.733 174.600 -0.066 0.000 1.027 21 S CA 0.649 58.816 58.200 -0.054 0.000 0.965 21 S CB -0.122 63.039 63.200 -0.066 0.000 0.812 21 S HN 0.351 nan 8.310 nan 0.000 0.482 22 V N -0.564 119.322 119.914 -0.048 0.000 2.656 22 V HA 0.814 4.934 4.120 0.000 0.000 0.307 22 V C -1.089 174.986 176.094 -0.031 0.000 1.051 22 V CA -0.495 61.779 62.300 -0.044 0.000 0.893 22 V CB 1.776 33.564 31.823 -0.058 0.000 0.999 22 V HN 0.154 nan 8.190 nan 0.000 0.426 23 T N 6.275 120.817 114.554 -0.019 0.000 2.881 23 T HA 0.651 5.001 4.350 0.000 0.000 0.290 23 T C -0.655 173.966 174.700 -0.133 0.000 1.000 23 T CA -0.116 61.923 62.100 -0.103 0.000 0.978 23 T CB 1.585 70.388 68.868 -0.108 0.000 0.997 23 T HN 0.943 nan 8.240 nan 0.000 0.443 24 I N 3.033 123.474 120.570 -0.216 0.000 2.412 24 I HA 0.600 4.770 4.170 0.000 0.000 0.296 24 I C -1.618 174.359 176.117 -0.234 0.000 0.987 24 I CA -0.812 60.441 61.300 -0.080 0.000 1.180 24 I CB 0.876 38.887 38.000 0.018 0.000 1.340 24 I HN 0.598 nan 8.210 nan 0.000 0.455 25 Y N 6.846 127.273 120.300 0.213 0.000 2.376 25 Y HA 0.673 5.223 4.550 0.000 0.000 0.340 25 Y C -0.887 175.143 175.900 0.217 0.000 0.965 25 Y CA -0.809 57.394 58.100 0.172 0.000 1.078 25 Y CB 1.730 40.249 38.460 0.097 0.000 1.193 25 Y HN 0.357 nan 8.280 nan 0.000 0.452 26 L N 1.329 122.775 121.223 0.372 0.000 2.386 26 L HA 0.567 4.907 4.340 0.000 0.000 0.271 26 L C 1.161 178.236 176.870 0.341 0.000 0.993 26 L CA -0.024 55.037 54.840 0.368 0.000 0.819 26 L CB 2.245 44.559 42.059 0.425 0.000 1.294 26 L HN 0.838 nan 8.230 nan 0.000 0.414 27 G N 2.366 111.326 108.800 0.267 0.000 2.442 27 G HA2 -0.101 3.859 3.960 0.000 0.000 0.219 27 G HA3 -0.101 3.859 3.960 0.000 0.000 0.219 27 G C 0.197 175.250 174.900 0.255 0.000 1.141 27 G CA 1.081 46.299 45.100 0.196 0.000 0.763 27 G HN 0.627 nan 8.290 nan 0.000 0.554 28 K N -2.510 118.083 120.400 0.322 0.000 2.507 28 K HA 0.562 4.882 4.320 0.000 0.000 0.284 28 K C 0.233 176.899 176.600 0.110 0.000 1.038 28 K CA -0.956 55.526 56.287 0.324 0.000 0.903 28 K CB 0.877 33.324 32.500 -0.089 0.000 1.531 28 K HN 0.031 nan 8.250 nan 0.000 0.430 29 R N -0.527 119.878 120.500 -0.157 0.000 2.373 29 R HA 0.273 4.613 4.340 0.000 0.000 0.221 29 R C -0.841 175.456 176.300 -0.004 0.000 0.893 29 R CA -0.254 55.777 56.100 -0.115 0.000 1.049 29 R CB 0.124 30.170 30.300 -0.422 0.000 1.119 29 R HN 0.399 nan 8.270 nan 0.000 0.535 30 D N 0.899 121.200 120.400 -0.165 0.000 2.425 30 D HA 0.258 4.898 4.640 0.000 0.000 0.240 30 D C -1.432 174.701 176.300 -0.277 0.000 1.080 30 D CA -0.360 53.573 54.000 -0.111 0.000 0.836 30 D CB 1.059 41.787 40.800 -0.120 0.000 1.125 30 D HN -0.005 nan 8.370 nan 0.000 0.525 31 Y N 1.253 121.514 120.300 -0.067 0.000 2.331 31 Y HA 0.414 4.964 4.550 0.000 0.000 0.338 31 Y C 0.685 176.512 175.900 -0.121 0.000 0.992 31 Y CA -0.956 57.100 58.100 -0.072 0.000 1.121 31 Y CB 0.872 39.306 38.460 -0.044 0.000 1.184 31 Y HN 0.228 nan 8.280 nan 0.000 0.469 32 I N 3.611 124.202 120.570 0.036 0.000 2.692 32 I HA -0.001 4.169 4.170 0.000 0.000 0.284 32 I C 0.044 176.201 176.117 0.067 0.000 1.159 32 I CA 0.763 62.123 61.300 0.100 0.000 1.423 32 I CB 0.340 38.330 38.000 -0.018 0.000 1.380 32 I HN 0.552 nan 8.210 nan 0.000 0.580 33 D N 5.519 125.990 120.400 0.118 0.000 2.358 33 D HA 0.201 4.841 4.640 0.000 0.000 0.253 33 D C -1.036 175.315 176.300 0.085 0.000 1.288 33 D CA -0.655 53.328 54.000 -0.029 0.000 0.950 33 D CB 0.443 41.166 40.800 -0.128 0.000 1.197 33 D HN 0.565 nan 8.370 nan 0.000 0.550 34 H N 1.972 121.065 119.070 0.038 0.000 2.683 34 H HA 0.377 4.933 4.556 0.000 0.000 0.270 34 H C 1.891 177.241 175.328 0.037 0.000 1.201 34 H CA -0.571 55.514 56.048 0.062 0.000 1.277 34 H CB 1.178 30.973 29.762 0.055 0.000 1.400 34 H HN 0.021 nan 8.280 nan 0.000 0.504 35 V N 1.404 121.324 119.914 0.010 0.000 2.566 35 V HA -0.548 3.572 4.120 0.000 0.000 0.190 35 V C 1.944 178.000 176.094 -0.064 0.000 1.121 35 V CA 2.762 65.054 62.300 -0.013 0.000 1.136 35 V CB -0.694 31.155 31.823 0.044 0.000 1.170 35 V HN 0.945 nan 8.190 nan 0.000 0.487 36 E N 1.591 121.757 120.200 -0.057 0.000 2.072 36 E HA -0.062 4.288 4.350 0.000 0.000 0.190 36 E C 1.366 177.874 176.600 -0.154 0.000 0.982 36 E CA 1.176 57.544 56.400 -0.053 0.000 0.803 36 E CB -0.130 29.598 29.700 0.048 0.000 0.755 36 E HN 0.826 nan 8.360 nan 0.000 0.453 37 R N -0.199 120.046 120.500 -0.424 0.000 2.817 37 R HA 0.612 4.952 4.340 0.000 0.000 0.268 37 R C -1.385 174.583 176.300 -0.553 0.000 1.027 37 R CA -0.791 55.071 56.100 -0.397 0.000 0.928 37 R CB 2.550 32.731 30.300 -0.197 0.000 1.228 37 R HN 0.057 nan 8.270 nan 0.000 0.469 38 V N 0.574 120.340 119.914 -0.247 0.000 2.612 38 V HA 0.227 4.347 4.120 0.000 0.000 0.301 38 V C -0.593 175.509 176.094 0.014 0.000 1.059 38 V CA -0.637 61.559 62.300 -0.174 0.000 0.886 38 V CB 1.844 33.521 31.823 -0.243 0.000 1.007 38 V HN 0.718 nan 8.190 nan 0.000 0.426 39 E N 8.054 128.305 120.200 0.086 0.000 2.820 39 E HA 0.046 4.397 4.350 0.000 0.000 0.251 39 E C -2.229 174.576 176.600 0.342 0.000 0.944 39 E CA -0.529 56.002 56.400 0.218 0.000 0.955 39 E CB 0.635 30.497 29.700 0.270 0.000 0.904 39 E HN 0.618 nan 8.360 nan 0.000 0.513 40 P HA 0.035 nan 4.420 nan 0.000 0.277 40 P C -0.590 176.789 177.300 0.132 0.000 1.240 40 P CA -0.272 62.938 63.100 0.183 0.000 0.798 40 P CB 0.868 32.624 31.700 0.093 0.000 0.979 41 V N 3.747 123.609 119.914 -0.087 0.000 2.322 41 V HA 0.117 4.237 4.120 0.000 0.000 0.258 41 V C 0.609 176.671 176.094 -0.053 0.000 1.074 41 V CA -0.108 62.081 62.300 -0.186 0.000 0.909 41 V CB -0.298 31.295 31.823 -0.384 0.000 1.090 41 V HN 0.634 nan 8.190 nan 0.000 0.486 42 D N 3.472 123.851 120.400 -0.035 0.000 2.198 42 D HA 0.785 5.426 4.640 0.000 0.000 0.247 42 D C 0.144 176.203 176.300 -0.401 0.000 1.010 42 D CA -0.333 53.511 54.000 -0.260 0.000 0.880 42 D CB 2.684 43.412 40.800 -0.121 0.000 1.209 42 D HN 0.553 nan 8.370 nan 0.000 0.451 43 G N -0.677 107.568 108.800 -0.926 0.000 2.427 43 G HA2 0.530 4.490 3.960 0.000 0.000 0.306 43 G HA3 0.530 4.490 3.960 0.000 0.000 0.306 43 G C -1.255 173.282 174.900 -0.606 0.000 1.280 43 G CA -0.221 44.502 45.100 -0.628 0.000 0.837 43 G HN 1.063 nan 8.290 nan 0.000 0.482 44 V N -3.049 116.907 119.914 0.070 0.000 3.159 44 V HA 0.922 5.042 4.120 0.000 0.000 0.308 44 V C -0.889 175.543 176.094 0.563 0.000 1.190 44 V CA -1.100 61.394 62.300 0.323 0.000 1.037 44 V CB 1.552 33.467 31.823 0.153 0.000 1.060 44 V HN 1.021 nan 8.190 nan 0.000 0.437 45 V N 2.911 123.113 119.914 0.480 0.000 2.531 45 V HA 0.449 4.569 4.120 0.000 0.000 0.301 45 V C -0.370 175.937 176.094 0.356 0.000 1.034 45 V CA -0.504 62.020 62.300 0.373 0.000 0.865 45 V CB 1.707 33.665 31.823 0.225 0.000 0.995 45 V HN 0.881 nan 8.190 nan 0.000 0.424 46 L N 6.450 127.874 121.223 0.335 0.000 2.255 46 L HA 0.571 4.912 4.340 0.000 0.000 0.289 46 L C -0.218 176.750 176.870 0.163 0.000 1.046 46 L CA -0.234 54.772 54.840 0.276 0.000 0.816 46 L CB 1.517 43.794 42.059 0.364 0.000 1.197 46 L HN 0.681 nan 8.230 nan 0.000 0.427 47 V N 1.276 121.284 119.914 0.157 0.000 2.850 47 V HA 0.499 4.619 4.120 0.000 0.000 0.315 47 V C -0.355 175.739 176.094 -0.001 0.000 1.064 47 V CA -0.930 61.366 62.300 -0.007 0.000 0.979 47 V CB 2.086 33.776 31.823 -0.222 0.000 1.039 47 V HN 0.633 nan 8.190 nan 0.000 0.452 48 D N 3.706 124.064 120.400 -0.070 0.000 2.443 48 D HA 0.420 5.060 4.640 0.000 0.000 0.221 48 D C -1.592 174.676 176.300 -0.052 0.000 1.097 48 D CA -1.974 52.006 54.000 -0.034 0.000 0.865 48 D CB 1.753 42.533 40.800 -0.034 0.000 1.034 48 D HN 0.313 nan 8.370 nan 0.000 0.511 49 P HA -0.287 nan 4.420 nan 0.000 0.227 49 P C 1.084 178.399 177.300 0.025 0.000 1.141 49 P CA 1.940 65.073 63.100 0.055 0.000 0.964 49 P CB 0.182 31.927 31.700 0.075 0.000 0.784 50 E N -0.954 119.249 120.200 0.006 0.000 2.170 50 E HA -0.040 4.310 4.350 0.000 0.000 0.191 50 E C 2.250 178.832 176.600 -0.031 0.000 0.981 50 E CA 0.738 57.137 56.400 -0.001 0.000 0.830 50 E CB -1.018 28.682 29.700 0.001 0.000 0.775 50 E HN 0.268 nan 8.360 nan 0.000 0.470 51 L N 1.657 122.850 121.223 -0.051 0.000 2.141 51 L HA -0.093 4.247 4.340 0.000 0.000 0.209 51 L C 2.365 179.171 176.870 -0.108 0.000 1.094 51 L CA 1.225 56.023 54.840 -0.070 0.000 0.763 51 L CB -0.263 41.757 42.059 -0.065 0.000 0.908 51 L HN 0.109 nan 8.230 nan 0.000 0.437 52 V N -3.842 115.966 119.914 -0.175 0.000 3.514 52 V HA 0.117 4.237 4.120 0.000 0.000 0.301 52 V C 0.871 176.883 176.094 -0.136 0.000 1.346 52 V CA -0.378 61.746 62.300 -0.293 0.000 1.156 52 V CB -0.617 30.750 31.823 -0.760 0.000 1.029 52 V HN 0.155 nan 8.190 nan 0.000 0.428 53 K N 1.299 121.687 120.400 -0.021 0.000 2.368 53 K HA 0.456 4.776 4.320 0.000 0.000 0.282 53 K C 1.386 178.028 176.600 0.070 0.000 1.035 53 K CA 1.023 57.354 56.287 0.074 0.000 0.973 53 K CB 0.442 32.970 32.500 0.047 0.000 0.957 53 K HN 0.580 nan 8.250 nan 0.000 0.474 54 G N 3.087 111.952 108.800 0.108 0.000 2.253 54 G HA2 -0.278 3.682 3.960 0.000 0.000 0.251 54 G HA3 -0.278 3.682 3.960 0.000 0.000 0.251 54 G C -0.262 174.707 174.900 0.114 0.000 0.998 54 G CA 0.775 45.926 45.100 0.086 0.000 0.621 54 G HN 0.641 nan 8.290 nan 0.000 0.524 55 K N 0.377 120.859 120.400 0.137 0.000 2.306 55 K HA 0.789 5.109 4.320 0.000 0.000 0.236 55 K C -0.081 176.631 176.600 0.187 0.000 1.013 55 K CA -1.063 55.317 56.287 0.154 0.000 0.857 55 K CB 1.651 34.246 32.500 0.159 0.000 1.214 55 K HN 0.467 nan 8.250 nan 0.000 0.449 56 R N 0.149 120.725 120.500 0.126 0.000 2.778 56 R HA 0.631 4.971 4.340 0.000 0.000 0.277 56 R C -0.702 175.495 176.300 -0.172 0.000 0.977 56 R CA -1.147 54.962 56.100 0.015 0.000 0.950 56 R CB 1.527 31.738 30.300 -0.147 0.000 1.165 56 R HN 0.293 nan 8.270 nan 0.000 0.474 57 V N 1.815 121.524 119.914 -0.343 0.000 2.628 57 V HA 0.504 4.624 4.120 0.000 0.000 0.306 57 V C -1.085 174.545 176.094 -0.775 0.000 1.045 57 V CA -0.743 61.299 62.300 -0.430 0.000 0.905 57 V CB 1.249 32.913 31.823 -0.265 0.000 0.997 57 V HN 0.626 nan 8.190 nan 0.000 0.436 58 Y N 1.527 121.453 120.300 -0.625 0.000 2.634 58 Y HA 0.826 5.376 4.550 0.000 0.000 0.340 58 Y C -0.318 175.208 175.900 -0.624 0.000 1.058 58 Y CA -1.172 56.546 58.100 -0.638 0.000 1.081 58 Y CB 2.244 40.238 38.460 -0.777 0.000 1.295 58 Y HN 0.335 nan 8.280 nan 0.000 0.487 59 V N 1.088 120.860 119.914 -0.238 0.000 2.686 59 V HA 0.704 4.824 4.120 0.000 0.000 0.306 59 V C -0.909 175.106 176.094 -0.132 0.000 1.065 59 V CA -0.911 61.220 62.300 -0.282 0.000 0.894 59 V CB 1.603 33.004 31.823 -0.704 0.000 1.004 59 V HN 0.807 nan 8.190 nan 0.000 0.424 60 S N 4.226 119.899 115.700 -0.044 0.000 2.548 60 S HA 0.877 5.348 4.470 0.000 0.000 0.286 60 S C -1.328 173.194 174.600 -0.130 0.000 1.098 60 S CA -0.770 57.358 58.200 -0.121 0.000 0.930 60 S CB 2.244 65.433 63.200 -0.018 0.000 1.070 60 S HN 0.727 nan 8.310 nan 0.000 0.480 61 L N 2.271 123.349 121.223 -0.242 0.000 2.313 61 L HA 0.798 5.138 4.340 0.000 0.000 0.283 61 L C -0.869 175.944 176.870 -0.095 0.000 1.013 61 L CA 0.260 55.027 54.840 -0.123 0.000 0.816 61 L CB 1.509 43.478 42.059 -0.151 0.000 1.236 61 L HN 1.028 nan 8.230 nan 0.000 0.419 62 T N 2.318 116.922 114.554 0.083 0.000 2.991 62 T HA 0.348 4.698 4.350 0.000 0.000 0.303 62 T C -0.987 173.812 174.700 0.165 0.000 1.015 62 T CA -0.532 61.657 62.100 0.148 0.000 1.007 62 T CB 1.101 70.076 68.868 0.178 0.000 1.034 62 T HN 0.698 nan 8.240 nan 0.000 0.446 63 C N 3.396 122.807 119.300 0.184 0.000 2.303 63 C HA 0.907 5.367 4.460 0.000 0.000 0.326 63 C C 0.027 175.012 174.990 -0.009 0.000 1.285 63 C CA -0.020 58.987 59.018 -0.019 0.000 1.675 63 C CB -1.274 26.515 27.740 0.081 0.000 2.289 63 C HN 1.167 nan 8.230 nan 0.000 0.512 64 A N 5.186 127.949 122.820 -0.095 0.000 2.486 64 A HA 0.717 5.037 4.320 0.000 0.000 0.300 64 A C -1.218 176.374 177.584 0.012 0.000 1.048 64 A CA -0.426 51.600 52.037 -0.017 0.000 0.696 64 A CB 0.898 19.874 19.000 -0.039 0.000 1.278 64 A HN 1.056 nan 8.150 nan 0.000 0.405 65 F N 2.962 122.881 119.950 -0.052 0.000 2.410 65 F HA 0.681 5.208 4.527 0.000 0.000 0.349 65 F C 0.376 176.181 175.800 0.009 0.000 1.117 65 F CA -0.279 57.727 58.000 0.010 0.000 1.104 65 F CB 0.883 39.941 39.000 0.098 0.000 1.122 65 F HN 0.601 nan 8.300 nan 0.000 0.483 66 R N 4.926 124.996 120.500 -0.716 0.000 2.778 66 R HA 0.406 4.746 4.340 0.000 0.000 0.277 66 R C -2.026 173.846 176.300 -0.713 0.000 0.977 66 R CA -1.134 54.642 56.100 -0.540 0.000 0.950 66 R CB 2.249 32.364 30.300 -0.310 0.000 1.165 66 R HN 0.726 nan 8.270 nan 0.000 0.474 67 Y N 0.481 120.536 120.300 -0.408 0.000 2.379 67 Y HA 0.439 4.989 4.550 0.000 0.000 0.342 67 Y C -0.563 175.236 175.900 -0.169 0.000 1.126 67 Y CA -0.147 57.808 58.100 -0.240 0.000 1.310 67 Y CB 1.164 39.613 38.460 -0.020 0.000 1.115 67 Y HN 0.896 nan 8.280 nan 0.000 0.505 68 G N 2.502 111.246 108.800 -0.092 0.000 2.474 68 G HA2 0.065 4.025 3.960 0.000 0.000 0.234 68 G HA3 0.065 4.025 3.960 0.000 0.000 0.234 68 G C -0.512 174.344 174.900 -0.074 0.000 1.204 68 G CA -0.337 44.751 45.100 -0.019 0.000 0.939 68 G HN 0.173 nan 8.290 nan 0.000 0.491 69 Q N -0.137 119.636 119.800 -0.046 0.000 2.033 69 Q HA 0.135 4.475 4.340 0.000 0.000 0.196 69 Q C 0.090 176.049 176.000 -0.068 0.000 0.970 69 Q CA 1.143 56.918 55.803 -0.048 0.000 0.828 69 Q CB 0.094 28.816 28.738 -0.027 0.000 0.895 69 Q HN 0.479 nan 8.270 nan 0.000 0.440 70 E N 1.284 121.442 120.200 -0.070 0.000 2.141 70 E HA 0.092 4.442 4.350 0.000 0.000 0.259 70 E C -1.005 175.539 176.600 -0.094 0.000 0.883 70 E CA -0.210 56.146 56.400 -0.074 0.000 0.744 70 E CB 1.173 30.840 29.700 -0.056 0.000 1.150 70 E HN 0.053 nan 8.360 nan 0.000 0.420 71 D N 2.840 123.174 120.400 -0.110 0.000 2.841 71 D HA 0.087 4.727 4.640 0.000 0.000 0.244 71 D C 0.311 176.554 176.300 -0.094 0.000 1.228 71 D CA 0.389 54.312 54.000 -0.129 0.000 0.872 71 D CB -0.353 40.359 40.800 -0.147 0.000 1.082 71 D HN 0.365 nan 8.370 nan 0.000 0.457 72 I N -1.556 118.968 120.570 -0.077 0.000 4.887 72 I HA 0.049 4.219 4.170 0.000 0.000 0.349 72 I C 0.435 176.521 176.117 -0.052 0.000 1.266 72 I CA -0.372 60.897 61.300 -0.051 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 2.819 123.180 120.400 -0.065 0.000 2.503 73 D HA -0.067 4.573 4.640 0.000 0.000 0.280 73 D C 1.312 177.570 176.300 -0.070 0.000 1.405 73 D CA 0.522 54.484 54.000 -0.065 0.000 1.049 73 D CB 1.200 41.957 40.800 -0.072 0.000 1.127 73 D HN 0.031 nan 8.370 nan 0.000 0.551 74 V N 4.306 124.185 119.914 -0.058 0.000 3.383 74 V HA -0.166 3.954 4.120 0.000 0.000 0.272 74 V C 1.360 177.407 176.094 -0.078 0.000 1.181 74 V CA 1.316 63.580 62.300 -0.061 0.000 1.171 74 V CB -0.055 31.739 31.823 -0.049 0.000 0.800 74 V HN 0.515 nan 8.190 nan 0.000 0.515 75 M N -0.937 118.614 119.600 -0.081 0.000 3.103 75 M HA 0.567 5.047 4.480 0.000 0.000 0.208 75 M C 0.671 176.914 176.300 -0.094 0.000 1.849 75 M CA 1.079 56.325 55.300 -0.089 0.000 1.378 75 M CB 1.589 34.142 32.600 -0.079 0.000 1.142 75 M HN 0.219 nan 8.290 nan 0.000 0.600 76 G N -0.394 108.357 108.800 -0.082 0.000 2.657 76 G HA2 0.469 4.429 3.960 0.000 0.000 0.303 76 G HA3 0.469 4.429 3.960 0.000 0.000 0.303 76 G C -1.291 173.570 174.900 -0.064 0.000 1.457 76 G CA -0.555 44.494 45.100 -0.084 0.000 0.982 76 G HN 0.251 nan 8.290 nan 0.000 0.583 77 L N 1.500 122.686 121.223 -0.063 0.000 2.688 77 L HA 0.506 4.846 4.340 0.000 0.000 0.216 77 L C 1.880 178.732 176.870 -0.030 0.000 1.036 77 L CA 1.668 56.481 54.840 -0.044 0.000 0.906 77 L CB 0.712 42.742 42.059 -0.047 0.000 1.501 77 L HN 0.590 nan 8.230 nan 0.000 0.489 78 S N -1.986 113.692 115.700 -0.037 0.000 3.730 78 S HA 0.354 4.824 4.470 0.000 0.000 0.218 78 S C -0.927 173.659 174.600 -0.022 0.000 1.053 78 S CA -0.140 58.047 58.200 -0.021 0.000 0.878 78 S CB 0.407 63.605 63.200 -0.002 0.000 1.064 78 S HN 0.017 nan 8.310 nan 0.000 0.583 79 F N 2.599 122.402 119.950 -0.245 0.000 2.630 79 F HA 0.620 5.147 4.527 0.000 0.000 0.325 79 F C -0.872 174.845 175.800 -0.139 0.000 1.184 79 F CA -0.555 57.281 58.000 -0.273 0.000 1.011 79 F CB 1.281 39.863 39.000 -0.697 0.000 1.268 79 F HN 0.056 nan 8.300 nan 0.000 0.480 80 R N 5.552 125.563 120.500 -0.815 0.000 2.750 80 R HA 0.630 4.970 4.340 0.000 0.000 0.281 80 R C -1.590 174.287 176.300 -0.705 0.000 0.972 80 R CA -0.862 54.892 56.100 -0.577 0.000 0.912 80 R CB 1.999 32.114 30.300 -0.308 0.000 1.187 80 R HN 0.827 nan 8.270 nan 0.000 0.464 81 R N 3.159 123.474 120.500 -0.308 0.000 2.518 81 R HA 0.189 4.529 4.340 0.000 0.000 0.296 81 R C -1.536 174.767 176.300 0.004 0.000 1.080 81 R CA -0.537 55.482 56.100 -0.135 0.000 0.922 81 R CB 1.353 31.694 30.300 0.067 0.000 1.184 81 R HN 0.721 nan 8.270 nan 0.000 0.445 82 D N 5.620 126.010 120.400 -0.017 0.000 2.343 82 D HA 0.107 4.747 4.640 0.000 0.000 0.255 82 D C 1.168 177.525 176.300 0.095 0.000 1.187 82 D CA 0.006 54.026 54.000 0.032 0.000 0.875 82 D CB 1.543 42.343 40.800 0.001 0.000 1.136 82 D HN 0.488 nan 8.370 nan 0.000 0.469 83 L N 2.118 123.433 121.223 0.153 0.000 2.616 83 L HA 0.192 4.532 4.340 0.000 0.000 0.229 83 L C -0.120 176.989 176.870 0.400 0.000 1.110 83 L CA -0.106 54.870 54.840 0.227 0.000 0.884 83 L CB 0.124 42.312 42.059 0.215 0.000 1.115 83 L HN 0.371 nan 8.230 nan 0.000 0.481 84 Y N -0.046 120.374 120.300 0.201 0.000 2.527 84 Y HA 0.446 4.996 4.550 0.000 0.000 0.328 84 Y C -2.220 173.827 175.900 0.245 0.000 1.216 84 Y CA -1.833 56.414 58.100 0.245 0.000 1.152 84 Y CB 1.279 39.894 38.460 0.258 0.000 1.342 84 Y HN -0.114 nan 8.280 nan 0.000 0.465 85 F N 4.969 124.447 119.950 -0.787 0.000 2.604 85 F HA 0.690 5.217 4.527 0.000 0.000 0.316 85 F C -1.683 173.681 175.800 -0.726 0.000 1.136 85 F CA -0.166 57.472 58.000 -0.603 0.000 0.989 85 F CB 1.765 40.606 39.000 -0.263 0.000 1.258 85 F HN 0.515 nan 8.300 nan 0.000 0.451 86 S N 5.887 120.729 115.700 -1.430 0.000 2.572 86 S HA 0.504 4.974 4.470 0.000 0.000 0.274 86 S C -1.948 172.115 174.600 -0.895 0.000 1.150 86 S CA -0.422 57.224 58.200 -0.923 0.000 0.944 86 S CB 1.691 64.619 63.200 -0.453 0.000 1.071 86 S HN 0.919 nan 8.310 nan 0.000 0.479 87 Q N 2.676 122.131 119.800 -0.575 0.000 2.397 87 Q HA 0.748 5.088 4.340 0.000 0.000 0.275 87 Q C -1.421 174.538 176.000 -0.068 0.000 1.090 87 Q CA -0.880 54.753 55.803 -0.284 0.000 0.809 87 Q CB 2.136 30.805 28.738 -0.114 0.000 1.362 87 Q HN 0.829 nan 8.270 nan 0.000 0.431 88 V N -0.136 119.780 119.914 0.003 0.000 2.925 88 V HA 0.524 4.644 4.120 0.000 0.000 0.311 88 V C -1.187 174.980 176.094 0.121 0.000 1.104 88 V CA -0.943 61.396 62.300 0.065 0.000 0.954 88 V CB 1.830 33.681 31.823 0.046 0.000 1.022 88 V HN 0.904 nan 8.190 nan 0.000 0.427 89 Q N 1.870 121.730 119.800 0.100 0.000 2.294 89 Q HA 0.512 4.852 4.340 0.000 0.000 0.257 89 Q C -0.258 175.646 176.000 -0.160 0.000 0.955 89 Q CA -0.109 55.616 55.803 -0.129 0.000 0.936 89 Q CB 1.941 30.591 28.738 -0.146 0.000 1.188 89 Q HN 0.887 nan 8.270 nan 0.000 0.420 90 V N 6.014 125.789 119.914 -0.231 0.000 3.085 90 V HA -0.035 4.085 4.120 0.000 0.000 0.245 90 V C 1.115 177.123 176.094 -0.144 0.000 1.114 90 V CA 0.631 62.877 62.300 -0.091 0.000 1.108 90 V CB -0.111 31.695 31.823 -0.028 0.000 0.798 90 V HN 0.879 nan 8.190 nan 0.000 0.471 91 F N 3.115 122.797 119.950 -0.448 0.000 2.012 91 F HA 0.263 4.790 4.527 0.000 0.000 0.289 91 F C -1.579 173.869 175.800 -0.587 0.000 1.207 91 F CA -0.178 57.464 58.000 -0.598 0.000 1.144 91 F CB -1.650 37.071 39.000 -0.464 0.000 0.992 91 F HN 0.079 nan 8.300 nan 0.000 0.485 92 P HA 0.027 nan 4.420 nan 0.000 0.256 92 P C -2.509 174.521 177.300 -0.450 0.000 1.189 92 P CA -0.530 62.096 63.100 -0.790 0.000 0.808 92 P CB -0.237 31.168 31.700 -0.492 0.000 0.793 93 P HA -0.102 nan 4.420 nan 0.000 0.251 93 P C -0.377 176.864 177.300 -0.098 0.000 1.154 93 P CA 0.580 63.600 63.100 -0.133 0.000 0.805 93 P CB -0.017 31.672 31.700 -0.018 0.000 0.759 94 V N 4.010 123.884 119.914 -0.067 0.000 2.427 94 V HA 0.534 4.654 4.120 0.000 0.000 0.268 94 V C 1.168 177.254 176.094 -0.014 0.000 1.046 94 V CA 0.221 62.495 62.300 -0.043 0.000 0.970 94 V CB -0.160 31.647 31.823 -0.028 0.000 1.001 94 V HN 0.977 nan 8.190 nan 0.000 0.476 95 G N 4.278 113.068 108.800 -0.016 0.000 2.877 95 G HA2 0.094 4.054 3.960 0.000 0.000 0.279 95 G HA3 0.094 4.054 3.960 0.000 0.000 0.279 95 G C 0.645 175.545 174.900 0.000 0.000 1.431 95 G CA 0.029 45.126 45.100 -0.005 0.000 0.883 95 G HN 1.621 nan 8.290 nan 0.000 0.547 96 A N -0.166 122.656 122.820 0.003 0.000 2.238 96 A HA 0.531 4.851 4.320 0.000 0.000 0.208 96 A C 1.661 179.253 177.584 0.012 0.000 1.177 96 A CA 1.525 53.566 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 1.938 nan 8.150 nan 0.000 0.482 97 S N -0.207 115.502 115.700 0.015 0.000 2.558 97 S HA 0.419 4.889 4.470 0.000 0.000 0.287 97 S C 0.519 175.135 174.600 0.027 0.000 1.321 97 S CA 0.245 58.457 58.200 0.020 0.000 1.048 97 S CB 0.864 64.078 63.200 0.023 0.000 0.844 97 S HN 0.861 nan 8.310 nan 0.000 0.512 98 G N -0.602 108.211 108.800 0.021 0.000 2.687 98 G HA2 0.628 4.588 3.960 0.000 0.000 0.291 98 G HA3 0.628 4.588 3.960 0.000 0.000 0.291 98 G C -0.616 174.289 174.900 0.009 0.000 1.420 98 G CA -0.520 44.592 45.100 0.019 0.000 0.796 98 G HN 1.100 nan 8.290 nan 0.000 0.485 99 A N 0.033 122.852 122.820 -0.001 0.000 2.320 99 A HA 0.173 4.493 4.320 0.000 0.000 0.309 99 A C 1.554 179.131 177.584 -0.012 0.000 1.019 99 A CA 1.363 53.392 52.037 -0.014 0.000 1.241 99 A CB -0.732 18.253 19.000 -0.025 0.000 0.775 99 A HN 0.868 nan 8.150 nan 0.000 0.411 100 T N 1.040 115.588 114.554 -0.009 0.000 2.995 100 T HA 0.039 4.389 4.350 0.000 0.000 0.269 100 T C 1.216 175.910 174.700 -0.010 0.000 1.091 100 T CA 1.717 63.814 62.100 -0.006 0.000 1.128 100 T CB -0.220 68.648 68.868 0.000 0.000 0.891 100 T HN 1.078 nan 8.240 nan 0.000 0.492 101 T N -1.234 113.309 114.554 -0.019 0.000 2.942 101 T HA 0.479 4.829 4.350 0.000 0.000 0.289 101 T C 0.925 175.613 174.700 -0.021 0.000 1.044 101 T CA -0.970 61.119 62.100 -0.018 0.000 1.023 101 T CB 1.831 70.688 68.868 -0.019 0.000 1.123 101 T HN -0.030 nan 8.240 nan 0.000 0.512 102 R N 0.607 121.095 120.500 -0.020 0.000 2.092 102 R HA 0.122 4.462 4.340 0.000 0.000 0.231 102 R C 2.323 178.612 176.300 -0.018 0.000 1.119 102 R CA 0.973 57.060 56.100 -0.022 0.000 0.970 102 R CB -0.664 29.620 30.300 -0.026 0.000 0.864 102 R HN 0.542 nan 8.270 nan 0.000 0.440 103 L N 1.683 122.900 121.223 -0.010 0.000 1.978 103 L HA -0.324 4.016 4.340 0.000 0.000 0.218 103 L C 2.493 179.354 176.870 -0.016 0.000 1.075 103 L CA 2.056 56.901 54.840 0.009 0.000 0.767 103 L CB -0.490 41.583 42.059 0.023 0.000 0.890 103 L HN 0.410 nan 8.230 nan 0.000 0.434 104 Q N -1.245 118.532 119.800 -0.040 0.000 2.224 104 Q HA -0.243 4.097 4.340 0.000 0.000 0.203 104 Q C 1.847 177.818 176.000 -0.049 0.000 0.970 104 Q CA 1.248 57.018 55.803 -0.055 0.000 0.865 104 Q CB -0.406 28.289 28.738 -0.072 0.000 0.922 104 Q HN 0.588 nan 8.270 nan 0.000 0.445 105 E N 1.208 121.385 120.200 -0.039 0.000 2.051 105 E HA -0.138 4.212 4.350 0.000 0.000 0.192 105 E C 1.980 178.553 176.600 -0.044 0.000 0.991 105 E CA 1.696 58.073 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 0.467 nan 8.360 nan 0.000 0.449 106 S N 0.807 116.484 115.700 -0.038 0.000 2.395 106 S HA -0.038 4.432 4.470 0.000 0.000 0.225 106 S C 2.132 176.693 174.600 -0.065 0.000 1.027 106 S CA 0.319 58.494 58.200 -0.041 0.000 0.965 106 S CB -0.234 62.954 63.200 -0.020 0.000 0.812 106 S HN 0.185 nan 8.310 nan 0.000 0.482 107 L N 0.945 122.124 121.223 -0.074 0.000 2.083 107 L HA -0.072 4.268 4.340 0.000 0.000 0.209 107 L C 2.262 179.046 176.870 -0.142 0.000 1.083 107 L CA 1.218 55.983 54.840 -0.125 0.000 0.752 107 L CB -0.424 41.562 42.059 -0.121 0.000 0.899 107 L HN 0.306 nan 8.230 nan 0.000 0.433 108 I N 0.065 120.570 120.570 -0.108 0.000 2.193 108 I HA -0.266 3.904 4.170 0.000 0.000 0.240 108 I C 1.846 177.898 176.117 -0.109 0.000 1.084 108 I CA 1.216 62.446 61.300 -0.116 0.000 1.365 108 I CB -0.163 37.776 38.000 -0.102 0.000 1.064 108 I HN 0.246 nan 8.210 nan 0.000 0.410 109 K N 1.298 121.647 120.400 -0.086 0.000 3.025 109 K HA 0.014 4.334 4.320 0.000 0.000 0.260 109 K C 1.052 177.608 176.600 -0.074 0.000 1.023 109 K CA 0.428 56.672 56.287 -0.072 0.000 1.194 109 K CB 0.182 32.649 32.500 -0.056 0.000 1.094 109 K HN 0.135 nan 8.250 nan 0.000 0.460 110 K N 0.510 120.854 120.400 -0.094 0.000 2.600 110 K HA 0.178 4.498 4.320 0.000 0.000 0.210 110 K C 0.698 177.226 176.600 -0.120 0.000 1.650 110 K CA 0.094 56.323 56.287 -0.097 0.000 1.024 110 K CB 0.534 32.972 32.500 -0.104 0.000 1.370 110 K HN 0.346 nan 8.250 nan 0.000 0.619 111 L N -0.553 120.587 121.223 -0.138 0.000 2.526 111 L HA 0.329 4.669 4.340 0.000 0.000 0.210 111 L C 0.910 177.722 176.870 -0.098 0.000 1.048 111 L CA 0.617 55.368 54.840 -0.150 0.000 0.852 111 L CB 0.992 42.912 42.059 -0.232 0.000 1.128 111 L HN 0.251 nan 8.230 nan 0.000 0.482 112 G N -1.374 107.367 108.800 -0.100 0.000 2.362 112 G HA2 0.177 4.137 3.960 0.000 0.000 0.288 112 G HA3 0.177 4.137 3.960 0.000 0.000 0.288 112 G C -0.243 174.589 174.900 -0.113 0.000 1.305 112 G CA -0.189 44.862 45.100 -0.081 0.000 0.910 112 G HN -0.057 nan 8.290 nan 0.000 0.518 113 A N -0.813 121.952 122.820 -0.091 0.000 2.169 113 A HA 0.256 4.576 4.320 0.000 0.000 0.212 113 A C 1.405 178.875 177.584 -0.190 0.000 1.153 113 A CA 1.435 53.400 52.037 -0.120 0.000 0.756 113 A CB -0.359 18.614 19.000 -0.046 0.000 0.813 113 A HN 0.576 nan 8.150 nan 0.000 0.471 114 N N -0.126 118.508 118.700 -0.111 0.000 2.276 114 N HA 0.074 4.814 4.740 0.000 0.000 0.212 114 N C -0.819 174.631 175.510 -0.100 0.000 1.127 114 N CA -0.001 53.053 53.050 0.006 0.000 0.834 114 N CB 0.490 39.059 38.487 0.136 0.000 1.014 114 N HN 0.150 nan 8.380 nan 0.000 0.491 115 T N 0.593 114.919 114.554 -0.380 0.000 2.758 115 T HA 0.324 4.674 4.350 0.000 0.000 0.285 115 T C -0.944 173.475 174.700 -0.469 0.000 0.981 115 T CA -0.221 61.744 62.100 -0.225 0.000 0.965 115 T CB 0.528 69.310 68.868 -0.143 0.000 0.927 115 T HN 0.001 nan 8.240 nan 0.000 0.448 116 Y N 3.476 123.853 120.300 0.128 0.000 2.409 116 Y HA 0.496 5.046 4.550 0.000 0.000 0.343 116 Y C -2.293 173.702 175.900 0.159 0.000 0.973 116 Y CA -2.869 55.304 58.100 0.123 0.000 1.064 116 Y CB 1.674 40.217 38.460 0.138 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 -1.153 176.300 177.300 0.255 0.000 1.266 117 P CA -0.303 62.883 63.100 0.144 0.000 0.807 117 P CB 1.430 33.151 31.700 0.034 0.000 1.094 118 F N -1.595 118.396 119.950 0.069 0.000 2.703 118 F HA 0.718 5.245 4.527 0.000 0.000 0.308 118 F C -2.320 173.498 175.800 0.030 0.000 1.126 118 F CA -1.281 56.745 58.000 0.042 0.000 0.959 118 F CB 1.173 40.195 39.000 0.036 0.000 1.297 118 F HN 0.201 nan 8.300 nan 0.000 0.441 119 L N 3.625 124.957 121.223 0.181 0.000 2.528 119 L HA 0.645 4.985 4.340 0.000 0.000 0.267 119 L C -1.976 174.953 176.870 0.098 0.000 0.961 119 L CA -0.501 54.376 54.840 0.061 0.000 0.866 119 L CB 1.785 43.847 42.059 0.005 0.000 1.248 119 L HN 0.798 nan 8.230 nan 0.000 0.404 120 L N 4.053 125.315 121.223 0.064 0.000 2.325 120 L HA 0.591 4.931 4.340 0.000 0.000 0.281 120 L C 0.265 177.043 176.870 -0.155 0.000 1.004 120 L CA -0.456 54.361 54.840 -0.039 0.000 0.823 120 L CB 2.125 44.141 42.059 -0.072 0.000 1.236 120 L HN 0.589 nan 8.230 nan 0.000 0.415 121 T N -1.012 113.476 114.554 -0.110 0.000 2.934 121 T HA 0.620 4.971 4.350 0.000 0.000 0.283 121 T C -0.406 174.158 174.700 -0.226 0.000 1.005 121 T CA -0.482 61.554 62.100 -0.106 0.000 1.041 121 T CB 1.078 69.938 68.868 -0.012 0.000 1.042 121 T HN 0.091 nan 8.240 nan 0.000 0.505 122 F N 2.379 122.238 119.950 -0.151 0.000 2.443 122 F HA 0.522 5.049 4.527 0.000 0.000 0.335 122 F C -1.598 173.953 175.800 -0.415 0.000 1.104 122 F CA -2.064 55.744 58.000 -0.320 0.000 1.013 122 F CB 1.426 40.278 39.000 -0.246 0.000 1.136 122 F HN 0.498 nan 8.300 nan 0.000 0.470 123 P HA 0.167 nan 4.420 nan 0.000 0.277 123 P C -0.567 176.442 177.300 -0.486 0.000 1.271 123 P CA -0.364 62.371 63.100 -0.607 0.000 0.795 123 P CB 0.886 31.847 31.700 -1.231 0.000 1.101 124 D N -1.797 118.372 120.400 -0.385 0.000 2.427 124 D HA -0.001 4.639 4.640 0.000 0.000 0.224 124 D C 0.326 176.579 176.300 -0.079 0.000 1.157 124 D CA -0.169 53.720 54.000 -0.185 0.000 0.828 124 D CB -1.035 39.721 40.800 -0.073 0.000 0.974 124 D HN 0.424 nan 8.370 nan 0.000 0.498 125 Y N -1.592 118.713 120.300 0.010 0.000 2.682 125 Y HA 0.473 5.023 4.550 0.000 0.000 0.251 125 Y C -0.444 175.490 175.900 0.057 0.000 1.172 125 Y CA -1.359 56.761 58.100 0.033 0.000 1.186 125 Y CB -0.377 38.108 38.460 0.042 0.000 1.216 125 Y HN -0.167 nan 8.280 nan 0.000 0.540 126 L N 4.154 125.425 121.223 0.081 0.000 2.322 126 L HA 0.547 4.887 4.340 0.000 0.000 0.279 126 L C -2.072 174.908 176.870 0.184 0.000 1.036 126 L CA -2.077 52.874 54.840 0.185 0.000 0.807 126 L CB 2.024 44.177 42.059 0.158 0.000 1.226 126 L HN -0.028 nan 8.230 nan 0.000 0.433 127 P HA 0.176 nan 4.420 nan 0.000 0.279 127 P C -0.689 176.801 177.300 0.316 0.000 1.282 127 P CA -0.559 62.673 63.100 0.221 0.000 0.788 127 P CB 1.003 32.824 31.700 0.202 0.000 1.139 128 C N -1.195 118.248 119.300 0.239 0.000 2.464 128 C HA 0.356 4.816 4.460 0.000 0.000 0.398 128 C C 1.006 176.221 174.990 0.375 0.000 1.451 128 C CA -0.127 59.011 59.018 0.200 0.000 1.986 128 C CB 0.750 28.538 27.740 0.080 0.000 2.004 128 C HN 0.518 nan 8.230 nan 0.000 0.530 129 S N 0.812 116.708 115.700 0.326 0.000 2.515 129 S HA 0.375 4.845 4.470 0.000 0.000 0.285 129 S C -0.508 174.226 174.600 0.223 0.000 1.265 129 S CA -0.151 58.278 58.200 0.381 0.000 1.079 129 S CB -0.131 63.226 63.200 0.262 0.000 0.877 129 S HN 0.474 nan 8.310 nan 0.000 0.493 130 V N 4.682 124.714 119.914 0.197 0.000 2.686 130 V HA 0.615 4.735 4.120 0.000 0.000 0.306 130 V C -0.382 175.762 176.094 0.083 0.000 1.065 130 V CA -0.743 61.634 62.300 0.128 0.000 0.894 130 V CB 1.711 33.615 31.823 0.134 0.000 1.004 130 V HN 0.810 nan 8.190 nan 0.000 0.424 131 M N 4.324 123.944 119.600 0.035 0.000 2.501 131 M HA 0.802 5.282 4.480 0.000 0.000 0.293 131 M C -1.660 174.600 176.300 -0.065 0.000 1.192 131 M CA -0.365 54.925 55.300 -0.017 0.000 0.886 131 M CB 2.835 35.422 32.600 -0.021 0.000 1.710 131 M HN 0.743 nan 8.290 nan 0.000 0.457 132 L N 1.885 123.041 121.223 -0.111 0.000 2.472 132 L HA 0.584 4.924 4.340 0.000 0.000 0.260 132 L C -1.764 175.002 176.870 -0.172 0.000 0.963 132 L CA -0.198 54.536 54.840 -0.177 0.000 0.829 132 L CB 2.265 44.166 42.059 -0.264 0.000 1.348 132 L HN 0.767 nan 8.230 nan 0.000 0.408 133 Q N 5.771 125.475 119.800 -0.161 0.000 2.337 133 Q HA 0.455 4.795 4.340 0.000 0.000 0.260 133 Q C -2.579 173.374 176.000 -0.078 0.000 0.982 133 Q CA -1.936 53.800 55.803 -0.113 0.000 0.734 133 Q CB 2.282 30.968 28.738 -0.087 0.000 1.272 133 Q HN 0.297 nan 8.270 nan 0.000 0.461 134 P HA -0.055 nan 4.420 nan 0.000 0.262 134 P C -0.621 176.710 177.300 0.051 0.000 1.182 134 P CA 0.403 63.548 63.100 0.074 0.000 0.761 134 P CB 0.754 32.522 31.700 0.112 0.000 0.795 135 A N 7.133 129.998 122.820 0.075 0.000 2.310 135 A HA 0.337 4.657 4.320 0.000 0.000 0.260 135 A C -0.895 176.718 177.584 0.047 0.000 1.112 135 A CA -1.079 50.987 52.037 0.048 0.000 0.804 135 A CB -0.963 18.070 19.000 0.054 0.000 1.081 135 A HN 0.392 nan 8.150 nan 0.000 0.499 136 P HA -0.192 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 1.664 64.780 63.100 0.028 0.000 0.832 136 P CB -0.068 31.644 31.700 0.020 0.000 0.787 137 Q N -0.757 119.064 119.800 0.034 0.000 2.482 137 Q HA 0.105 4.445 4.340 0.000 0.000 0.209 137 Q C 0.250 176.272 176.000 0.035 0.000 0.961 137 Q CA 0.520 56.342 55.803 0.031 0.000 0.945 137 Q CB -0.616 28.139 28.738 0.029 0.000 1.012 137 Q HN 0.208 nan 8.270 nan 0.000 0.515 138 D N 0.307 120.741 120.400 0.056 0.000 2.229 138 D HA 0.371 5.011 4.640 0.000 0.000 0.249 138 D C -1.016 175.317 176.300 0.055 0.000 1.027 138 D CA -0.617 53.423 54.000 0.068 0.000 0.923 138 D CB 2.222 43.130 40.800 0.179 0.000 1.174 138 D HN 0.018 nan 8.370 nan 0.000 0.443 139 V N -0.427 119.504 119.914 0.027 0.000 2.555 139 V HA 0.850 4.970 4.120 0.000 0.000 0.302 139 V C -0.318 175.825 176.094 0.082 0.000 1.038 139 V CA 0.264 62.590 62.300 0.042 0.000 0.887 139 V CB 0.980 32.812 31.823 0.015 0.000 0.991 139 V HN 0.764 nan 8.190 nan 0.000 0.434 140 G N 5.451 114.329 108.800 0.129 0.000 3.233 140 G HA2 -0.022 3.938 3.960 0.000 0.000 0.686 140 G HA3 -0.022 3.938 3.960 0.000 0.000 0.686 140 G C -0.745 174.253 174.900 0.163 0.000 1.153 140 G CA -0.496 44.737 45.100 0.221 0.000 0.853 140 G HN 0.997 nan 8.290 nan 0.000 0.582 141 K N 0.857 121.337 120.400 0.134 0.000 2.188 141 K HA 0.469 4.789 4.320 0.000 0.000 0.246 141 K C 1.396 177.822 176.600 -0.290 0.000 1.026 141 K CA 0.266 56.514 56.287 -0.066 0.000 0.871 141 K CB 0.128 32.607 32.500 -0.035 0.000 1.042 141 K HN 1.281 nan 8.250 nan 0.000 0.509 142 S N -0.811 114.729 115.700 -0.266 0.000 2.617 142 S HA 0.478 4.948 4.470 0.000 0.000 0.269 142 S C 0.600 174.935 174.600 -0.441 0.000 1.292 142 S CA -0.704 57.328 58.200 -0.280 0.000 1.010 142 S CB 0.334 63.427 63.200 -0.178 0.000 0.944 142 S HN 0.811 nan 8.310 nan 0.000 0.536 143 C N -1.102 117.986 119.300 -0.352 0.000 3.316 143 C HA 1.068 5.528 4.460 0.000 0.000 0.360 143 C C 0.227 175.079 174.990 -0.230 0.000 1.560 143 C CA -0.103 58.683 59.018 -0.387 0.000 1.229 143 C CB 0.774 28.279 27.740 -0.392 0.000 1.823 143 C HN 1.554 nan 8.230 nan 0.000 0.440 144 G N -1.016 107.628 108.800 -0.261 0.000 2.322 144 G HA2 0.565 4.525 3.960 0.000 0.000 0.295 144 G HA3 0.565 4.525 3.960 0.000 0.000 0.295 144 G C -2.288 172.597 174.900 -0.025 0.000 1.369 144 G CA -0.017 45.039 45.100 -0.073 0.000 0.821 144 G HN 1.560 nan 8.290 nan 0.000 0.536 145 V N 1.863 121.805 119.914 0.047 0.000 2.409 145 V HA 0.433 4.553 4.120 0.000 0.000 0.290 145 V C -1.106 174.905 176.094 -0.137 0.000 1.017 145 V CA -0.923 61.373 62.300 -0.005 0.000 0.841 145 V CB 1.350 33.209 31.823 0.059 0.000 1.003 145 V HN 0.668 nan 8.190 nan 0.000 0.426 146 D N 3.976 124.255 120.400 -0.202 0.000 2.229 146 D HA 0.548 5.188 4.640 0.000 0.000 0.249 146 D C -0.897 175.199 176.300 -0.340 0.000 1.027 146 D CA -0.112 53.802 54.000 -0.143 0.000 0.923 146 D CB 2.303 43.075 40.800 -0.046 0.000 1.174 146 D HN 0.289 nan 8.370 nan 0.000 0.443 147 F N 0.769 120.798 119.950 0.131 0.000 2.445 147 F HA 0.195 4.722 4.527 0.000 0.000 0.348 147 F C 0.418 176.294 175.800 0.128 0.000 1.125 147 F CA -0.931 57.171 58.000 0.170 0.000 0.983 147 F CB 1.557 40.694 39.000 0.229 0.000 1.198 147 F HN 0.200 nan 8.300 nan 0.000 0.436 148 E N 3.200 123.533 120.200 0.222 0.000 2.199 148 E HA 0.664 5.014 4.350 0.000 0.000 0.265 148 E C -1.580 175.088 176.600 0.114 0.000 0.882 148 E CA -0.802 55.686 56.400 0.147 0.000 0.759 148 E CB 2.039 31.793 29.700 0.089 0.000 1.148 148 E HN 0.512 nan 8.360 nan 0.000 0.412 149 I N 3.196 123.824 120.570 0.097 0.000 2.385 149 I HA 0.355 4.525 4.170 0.000 0.000 0.294 149 I C -0.644 175.503 176.117 0.050 0.000 0.988 149 I CA -0.313 61.020 61.300 0.054 0.000 1.265 149 I CB 1.374 39.416 38.000 0.070 0.000 1.388 149 I HN 0.616 nan 8.210 nan 0.000 0.480 150 K N 5.531 125.957 120.400 0.044 0.000 2.507 150 K HA 0.819 5.139 4.320 0.000 0.000 0.251 150 K C -1.636 175.047 176.600 0.139 0.000 0.943 150 K CA -0.493 55.858 56.287 0.106 0.000 0.794 150 K CB 1.628 34.215 32.500 0.145 0.000 1.188 150 K HN 0.583 nan 8.250 nan 0.000 0.428 151 A N 4.463 127.336 122.820 0.088 0.000 2.271 151 A HA 0.758 5.078 4.320 0.000 0.000 0.317 151 A C -1.208 176.466 177.584 0.150 0.000 1.245 151 A CA -0.597 51.438 52.037 -0.004 0.000 0.857 151 A CB -0.180 18.767 19.000 -0.089 0.000 1.175 151 A HN 0.670 nan 8.150 nan 0.000 0.512 152 F N 0.322 120.277 119.950 0.008 0.000 2.619 152 F HA 0.818 5.345 4.527 0.000 0.000 0.308 152 F C -0.221 175.626 175.800 0.080 0.000 1.097 152 F CA -1.209 56.812 58.000 0.035 0.000 0.953 152 F CB 1.300 40.323 39.000 0.039 0.000 1.287 152 F HN 0.661 nan 8.300 nan 0.000 0.446 153 A N 1.700 124.617 122.820 0.162 0.000 2.305 153 A HA 0.769 5.089 4.320 0.000 0.000 0.322 153 A C -0.336 177.390 177.584 0.236 0.000 1.187 153 A CA -0.198 51.899 52.037 0.100 0.000 0.825 153 A CB 0.721 19.740 19.000 0.032 0.000 1.164 153 A HN 1.196 nan 8.150 nan 0.000 0.498 154 T N 0.633 115.328 114.554 0.235 0.000 2.824 154 T HA 0.713 5.063 4.350 0.000 0.000 0.282 154 T C -0.495 174.299 174.700 0.156 0.000 0.993 154 T CA -0.619 61.594 62.100 0.188 0.000 0.967 154 T CB 0.875 69.901 68.868 0.262 0.000 0.960 154 T HN 0.912 nan 8.240 nan 0.000 0.441 155 H N 0.869 119.999 119.070 0.101 0.000 2.855 155 H HA 0.787 5.343 4.556 0.000 0.000 0.363 155 H C -0.970 174.395 175.328 0.061 0.000 1.185 155 H CA -1.092 55.000 56.048 0.072 0.000 1.174 155 H CB 1.450 31.242 29.762 0.049 0.000 1.857 155 H HN 0.675 nan 8.280 nan 0.000 0.565 156 S N 0.397 116.196 115.700 0.166 0.000 2.718 156 S HA 0.573 5.043 4.470 0.000 0.000 0.300 156 S C 0.075 174.761 174.600 0.143 0.000 1.117 156 S CA -0.595 57.659 58.200 0.090 0.000 1.002 156 S CB 1.802 65.043 63.200 0.068 0.000 1.092 156 S HN 0.924 nan 8.310 nan 0.000 0.542 157 T N -2.262 112.342 114.554 0.084 0.000 2.907 157 T HA 0.466 4.816 4.350 0.000 0.000 0.290 157 T C 0.198 174.927 174.700 0.047 0.000 1.066 157 T CA -0.717 61.432 62.100 0.081 0.000 1.012 157 T CB 1.100 70.013 68.868 0.075 0.000 1.184 157 T HN 0.294 nan 8.240 nan 0.000 0.522 158 D N 0.374 120.798 120.400 0.040 0.000 2.116 158 D HA -0.112 4.528 4.640 0.000 0.000 0.193 158 D C 2.055 178.367 176.300 0.020 0.000 0.998 158 D CA 1.173 55.189 54.000 0.027 0.000 0.836 158 D CB -0.452 40.361 40.800 0.023 0.000 0.951 158 D HN 0.465 nan 8.370 nan 0.000 0.449 159 V N 1.115 121.040 119.914 0.018 0.000 3.398 159 V HA -0.122 3.998 4.120 0.000 0.000 0.275 159 V C 0.101 176.200 176.094 0.008 0.000 1.207 159 V CA 0.437 62.744 62.300 0.011 0.000 1.189 159 V CB -1.203 30.625 31.823 0.009 0.000 0.838 159 V HN 0.234 nan 8.190 nan 0.000 0.546 160 E N 0.762 120.969 120.200 0.011 0.000 2.414 160 E HA -0.207 4.143 4.350 0.000 0.000 0.173 160 E C 0.085 176.685 176.600 0.001 0.000 1.551 160 E CA 1.169 57.574 56.400 0.008 0.000 0.661 160 E CB -0.959 28.744 29.700 0.005 0.000 1.108 160 E HN 0.990 nan 8.360 nan 0.000 0.365 161 E N 1.431 121.632 120.200 0.000 0.000 2.537 161 E HA 0.186 4.536 4.350 0.000 0.000 0.301 161 E C -1.367 175.220 176.600 -0.021 0.000 0.990 161 E CA -0.586 55.807 56.400 -0.013 0.000 0.828 161 E CB 1.116 30.807 29.700 -0.016 0.000 1.243 161 E HN -0.070 nan 8.360 nan 0.000 0.414 162 D N 2.562 122.940 120.400 -0.036 0.000 2.354 162 D HA 0.362 5.002 4.640 0.000 0.000 0.247 162 D C -0.438 175.788 176.300 -0.123 0.000 1.138 162 D CA 0.130 54.090 54.000 -0.067 0.000 0.958 162 D CB 0.855 41.630 40.800 -0.042 0.000 1.144 162 D HN 0.234 nan 8.370 nan 0.000 0.458 163 K N 1.011 121.257 120.400 -0.256 0.000 2.427 163 K HA 0.546 4.866 4.320 0.000 0.000 0.252 163 K C -0.680 175.741 176.600 -0.297 0.000 0.931 163 K CA -0.697 55.410 56.287 -0.300 0.000 0.793 163 K CB 2.101 34.376 32.500 -0.375 0.000 1.211 163 K HN 0.281 nan 8.250 nan 0.000 0.426 164 I N 3.303 123.792 120.570 -0.135 0.000 2.697 164 I HA 0.175 4.345 4.170 0.000 0.000 0.279 164 I C -2.294 173.816 176.117 -0.012 0.000 1.171 164 I CA -1.883 59.394 61.300 -0.040 0.000 1.135 164 I CB 0.883 38.838 38.000 -0.075 0.000 1.445 164 I HN 0.248 nan 8.210 nan 0.000 0.541 165 P HA 0.052 nan 4.420 nan 0.000 0.265 165 P C 0.803 178.132 177.300 0.049 0.000 1.193 165 P CA -0.179 62.959 63.100 0.064 0.000 0.765 165 P CB 1.068 32.849 31.700 0.135 0.000 0.823 166 K N 3.708 124.121 120.400 0.022 0.000 2.057 166 K HA -0.190 4.130 4.320 0.000 0.000 0.207 166 K C 1.827 178.444 176.600 0.029 0.000 1.049 166 K CA 1.462 57.757 56.287 0.013 0.000 0.931 166 K CB -0.063 32.436 32.500 -0.002 0.000 0.714 166 K HN 0.437 nan 8.250 nan 0.000 0.440 167 K N 0.443 120.861 120.400 0.030 0.000 2.074 167 K HA -0.124 4.196 4.320 0.000 0.000 0.209 167 K C 0.858 177.479 176.600 0.034 0.000 1.048 167 K CA 1.963 58.267 56.287 0.028 0.000 0.926 167 K CB -0.480 32.034 32.500 0.024 0.000 0.713 167 K HN 0.100 nan 8.250 nan 0.000 0.444 168 S N 1.237 116.970 115.700 0.055 0.000 3.513 168 S HA 0.216 4.686 4.470 0.000 0.000 0.209 168 S C -0.215 174.435 174.600 0.084 0.000 1.446 168 S CA -0.329 57.905 58.200 0.057 0.000 1.150 168 S CB -0.361 62.884 63.200 0.075 0.000 1.266 168 S HN 0.493 nan 8.310 nan 0.000 0.502 169 S N -0.285 115.457 115.700 0.070 0.000 2.565 169 S HA 0.653 5.123 4.470 0.000 0.000 0.274 169 S C -1.082 173.553 174.600 0.058 0.000 1.144 169 S CA -0.857 57.403 58.200 0.100 0.000 0.849 169 S CB 0.898 64.187 63.200 0.149 0.000 1.103 169 S HN 0.768 nan 8.310 nan 0.000 0.455 170 V N 0.089 120.038 119.914 0.059 0.000 2.735 170 V HA 0.779 4.899 4.120 0.000 0.000 0.310 170 V C -0.264 175.856 176.094 0.043 0.000 1.061 170 V CA -0.939 61.380 62.300 0.032 0.000 0.913 170 V CB 1.623 33.450 31.823 0.005 0.000 1.005 170 V HN 1.071 nan 8.190 nan 0.000 0.428 171 R N 2.718 123.238 120.500 0.033 0.000 2.337 171 R HA 0.702 5.042 4.340 0.000 0.000 0.319 171 R C -1.839 174.485 176.300 0.042 0.000 0.954 171 R CA -0.656 55.467 56.100 0.038 0.000 0.840 171 R CB 1.330 31.646 30.300 0.027 0.000 1.164 171 R HN 0.647 nan 8.270 nan 0.000 0.472 172 L N 5.450 126.706 121.223 0.056 0.000 2.313 172 L HA 0.413 4.753 4.340 0.000 0.000 0.283 172 L C -0.557 176.366 176.870 0.087 0.000 1.013 172 L CA -0.387 54.492 54.840 0.066 0.000 0.816 172 L CB 1.774 43.885 42.059 0.086 0.000 1.236 172 L HN 0.595 nan 8.230 nan 0.000 0.419 173 L N 5.712 126.984 121.223 0.083 0.000 2.353 173 L HA 0.406 4.746 4.340 0.000 0.000 0.269 173 L C 0.418 177.371 176.870 0.137 0.000 1.085 173 L CA -0.364 54.545 54.840 0.116 0.000 0.938 173 L CB 0.140 42.259 42.059 0.100 0.000 1.312 173 L HN 0.577 nan 8.230 nan 0.000 0.429 174 I N 0.605 121.287 120.570 0.186 0.000 3.211 174 I HA 0.493 4.663 4.170 0.000 0.000 0.297 174 I C 0.209 176.467 176.117 0.234 0.000 1.095 174 I CA -0.661 60.765 61.300 0.210 0.000 1.239 174 I CB 0.647 38.813 38.000 0.276 0.000 1.455 174 I HN 0.519 nan 8.210 nan 0.000 0.630 175 R N 1.095 121.695 120.500 0.167 0.000 2.725 175 R HA 0.567 4.907 4.340 0.000 0.000 0.277 175 R C -1.359 174.865 176.300 -0.126 0.000 0.987 175 R CA -1.067 55.079 56.100 0.076 0.000 0.901 175 R CB 1.548 31.897 30.300 0.081 0.000 1.207 175 R HN 0.593 nan 8.270 nan 0.000 0.463 176 K N 2.480 122.625 120.400 -0.425 0.000 2.281 176 K HA 0.267 4.587 4.320 0.000 0.000 0.272 176 K C -0.494 175.968 176.600 -0.231 0.000 1.048 176 K CA -0.776 55.186 56.287 -0.541 0.000 0.898 176 K CB 1.583 33.412 32.500 -1.117 0.000 1.128 176 K HN 0.577 nan 8.250 nan 0.000 0.460 177 V N 1.082 120.918 119.914 -0.130 0.000 2.539 177 V HA 0.396 4.516 4.120 0.000 0.000 0.292 177 V C -0.342 175.744 176.094 -0.012 0.000 1.045 177 V CA -0.922 61.337 62.300 -0.067 0.000 0.945 177 V CB 1.652 33.380 31.823 -0.160 0.000 0.993 177 V HN 0.611 nan 8.190 nan 0.000 0.464 178 Q N 3.173 122.992 119.800 0.031 0.000 2.279 178 Q HA 0.422 4.762 4.340 0.000 0.000 0.256 178 Q C -0.869 175.128 176.000 -0.005 0.000 0.937 178 Q CA 0.095 55.937 55.803 0.064 0.000 0.933 178 Q CB 0.679 29.479 28.738 0.102 0.000 1.189 178 Q HN 0.925 nan 8.270 nan 0.000 0.417 179 H N 0.468 119.631 119.070 0.155 0.000 2.572 179 H HA 0.416 4.972 4.556 0.000 0.000 0.359 179 H C -0.506 174.911 175.328 0.148 0.000 1.134 179 H CA -0.670 55.464 56.048 0.143 0.000 1.187 179 H CB 1.940 31.749 29.762 0.079 0.000 1.597 179 H HN 0.729 nan 8.280 nan 0.000 0.524 180 A N 4.805 127.784 122.820 0.265 0.000 2.587 180 A HA 0.056 4.376 4.320 0.000 0.000 0.235 180 A C -1.453 176.256 177.584 0.209 0.000 1.044 180 A CA -0.586 51.606 52.037 0.259 0.000 0.754 180 A CB 0.007 19.251 19.000 0.406 0.000 0.968 180 A HN 0.497 nan 8.150 nan 0.000 0.509 181 P HA 0.012 nan 4.420 nan 0.000 0.196 181 P C 0.945 178.314 177.300 0.114 0.000 1.065 181 P CA 1.117 64.312 63.100 0.158 0.000 0.803 181 P CB 0.407 32.181 31.700 0.123 0.000 0.673 182 R N -1.649 118.903 120.500 0.088 0.000 2.771 182 R HA 0.130 4.470 4.340 0.000 0.000 0.177 182 R C -0.736 175.590 176.300 0.044 0.000 0.937 182 R CA 0.140 56.277 56.100 0.061 0.000 1.536 182 R CB 0.626 30.957 30.300 0.052 0.000 1.696 182 R HN 0.172 nan 8.270 nan 0.000 0.550 183 D N 1.419 121.845 120.400 0.043 0.000 2.649 183 D HA 0.314 4.954 4.640 0.000 0.000 0.249 183 D C -0.692 175.622 176.300 0.024 0.000 1.112 183 D CA -0.422 53.594 54.000 0.026 0.000 0.850 183 D CB 2.047 42.861 40.800 0.024 0.000 1.399 183 D HN 0.093 nan 8.370 nan 0.000 0.503 184 M N -0.018 119.585 119.600 0.004 0.000 2.456 184 M HA 0.718 5.198 4.480 0.000 0.000 0.324 184 M C 0.646 176.945 176.300 -0.002 0.000 1.124 184 M CA -0.963 54.337 55.300 -0.001 0.000 0.959 184 M CB 1.609 34.187 32.600 -0.037 0.000 1.692 184 M HN 0.282 nan 8.290 nan 0.000 0.444 185 G N 1.617 110.424 108.800 0.012 0.000 2.597 185 G HA2 0.361 4.321 3.960 0.000 0.000 0.283 185 G HA3 0.361 4.321 3.960 0.000 0.000 0.283 185 G C -2.312 172.592 174.900 0.008 0.000 1.319 185 G CA -0.886 44.223 45.100 0.015 0.000 1.054 185 G HN 0.640 nan 8.290 nan 0.000 0.583 186 P HA 0.048 nan 4.420 nan 0.000 0.271 186 P C -0.356 176.953 177.300 0.016 0.000 1.244 186 P CA -0.341 62.766 63.100 0.011 0.000 0.793 186 P CB 0.425 32.135 31.700 0.015 0.000 0.984 187 Q N 1.038 120.846 119.800 0.012 0.000 2.271 187 Q HA 0.131 4.471 4.340 0.000 0.000 0.273 187 Q C -2.020 174.006 176.000 0.043 0.000 1.051 187 Q CA -1.590 54.225 55.803 0.020 0.000 0.901 187 Q CB -0.215 28.530 28.738 0.011 0.000 1.174 187 Q HN 0.217 nan 8.270 nan 0.000 0.385 188 P HA 0.035 nan 4.420 nan 0.000 0.262 188 P C -1.203 176.139 177.300 0.069 0.000 1.199 188 P CA 0.641 63.796 63.100 0.091 0.000 0.763 188 P CB 0.410 32.199 31.700 0.148 0.000 0.790 189 R N 2.321 122.855 120.500 0.056 0.000 2.651 189 R HA 0.856 5.196 4.340 0.000 0.000 0.278 189 R C -1.214 175.109 176.300 0.038 0.000 1.010 189 R CA -0.952 55.174 56.100 0.043 0.000 0.896 189 R CB 2.733 33.051 30.300 0.030 0.000 1.211 189 R HN 0.432 nan 8.270 nan 0.000 0.456 190 A N 1.537 124.379 122.820 0.036 0.000 2.572 190 A HA 0.614 4.935 4.320 0.000 0.000 0.295 190 A C -1.552 176.040 177.584 0.013 0.000 1.072 190 A CA -0.608 51.445 52.037 0.026 0.000 0.691 190 A CB 2.244 21.270 19.000 0.043 0.000 1.291 190 A HN 0.709 nan 8.150 nan 0.000 0.404 191 E N 0.559 120.749 120.200 -0.017 0.000 2.281 191 E HA 0.654 5.004 4.350 0.000 0.000 0.266 191 E C -0.734 175.794 176.600 -0.120 0.000 0.893 191 E CA -0.116 56.258 56.400 -0.042 0.000 0.798 191 E CB 1.611 31.287 29.700 -0.040 0.000 1.245 191 E HN 1.224 nan 8.360 nan 0.000 0.410 192 A N 2.881 125.593 122.820 -0.179 0.000 2.354 192 A HA 0.894 5.214 4.320 0.000 0.000 0.321 192 A C -0.709 176.512 177.584 -0.606 0.000 1.125 192 A CA -0.646 51.099 52.037 -0.488 0.000 0.799 192 A CB 2.068 20.666 19.000 -0.670 0.000 1.293 192 A HN 0.476 nan 8.150 nan 0.000 0.452 193 S N 0.000 115.169 115.700 -0.886 0.000 2.540 193 S HA 0.704 5.174 4.470 0.000 0.000 0.275 193 S C -1.760 172.390 174.600 -0.750 0.000 1.123 193 S CA -0.373 57.491 58.200 -0.560 0.000 0.907 193 S CB 0.827 63.853 63.200 -0.291 0.000 1.081 193 S HN 0.572 nan 8.310 nan 0.000 0.476 194 W N 1.922 123.102 121.300 -0.200 0.000 2.998 194 W HA 0.449 5.110 4.660 0.000 0.000 0.335 194 W C -0.523 175.651 176.519 -0.575 0.000 1.110 194 W CA -0.530 56.566 57.345 -0.414 0.000 1.230 194 W CB 1.877 30.992 29.460 -0.575 0.000 1.405 194 W HN 0.558 nan 8.180 nan 0.000 0.493 195 Q N 2.463 122.069 119.800 -0.324 0.000 2.347 195 Q HA 0.372 4.712 4.340 0.000 0.000 0.265 195 Q C -1.138 174.728 176.000 -0.224 0.000 1.024 195 Q CA -0.358 55.297 55.803 -0.248 0.000 0.731 195 Q CB 1.006 29.695 28.738 -0.082 0.000 1.245 195 Q HN 0.224 nan 8.270 nan 0.000 0.472 196 F N 1.610 121.657 119.950 0.161 0.000 2.375 196 F HA 0.312 4.839 4.527 0.000 0.000 0.313 196 F C 0.502 176.427 175.800 0.207 0.000 1.176 196 F CA -0.801 57.299 58.000 0.166 0.000 1.142 196 F CB 0.330 39.403 39.000 0.121 0.000 1.275 196 F HN 0.437 nan 8.300 nan 0.000 0.544 197 F N 2.313 122.413 119.950 0.250 0.000 2.623 197 F HA 0.064 4.591 4.527 0.000 0.000 0.383 197 F C 0.860 176.729 175.800 0.115 0.000 1.077 197 F CA -0.417 57.665 58.000 0.137 0.000 1.268 197 F CB -0.284 38.779 39.000 0.105 0.000 1.053 197 F HN 0.573 nan 8.300 nan 0.000 0.571 198 M N 2.089 121.575 119.600 -0.189 0.000 2.908 198 M HA -0.246 4.234 4.480 0.000 0.000 0.191 198 M C 0.038 176.300 176.300 -0.063 0.000 0.619 198 M CA 1.283 56.417 55.300 -0.278 0.000 0.709 198 M CB -1.972 30.342 32.600 -0.477 0.000 2.554 198 M HN 0.592 nan 8.290 nan 0.000 0.356 199 S N 0.065 115.794 115.700 0.048 0.000 2.482 199 S HA 0.618 5.088 4.470 0.000 0.000 0.303 199 S C 0.175 174.813 174.600 0.063 0.000 1.091 199 S CA -0.214 58.032 58.200 0.076 0.000 1.057 199 S CB 1.562 64.861 63.200 0.165 0.000 1.031 199 S HN 0.285 nan 8.310 nan 0.000 0.485 200 D N 1.680 122.106 120.400 0.043 0.000 2.369 200 D HA 0.253 4.894 4.640 0.000 0.000 0.211 200 D C -0.276 176.041 176.300 0.029 0.000 1.077 200 D CA -0.117 53.902 54.000 0.031 0.000 0.842 200 D CB 0.129 40.941 40.800 0.020 0.000 0.947 200 D HN 0.308 nan 8.370 nan 0.000 0.509 201 K N 1.647 122.073 120.400 0.043 0.000 2.159 201 K HA 0.403 4.723 4.320 0.000 0.000 0.266 201 K C -2.525 174.099 176.600 0.041 0.000 0.975 201 K CA -2.313 53.999 56.287 0.042 0.000 0.865 201 K CB 1.460 33.992 32.500 0.053 0.000 1.087 201 K HN -0.065 nan 8.250 nan 0.000 0.446 202 P HA 0.150 nan 4.420 nan 0.000 0.277 202 P C -1.296 176.045 177.300 0.067 0.000 1.240 202 P CA -0.671 62.438 63.100 0.015 0.000 0.798 202 P CB 0.782 32.479 31.700 -0.004 0.000 0.979 203 L N 2.743 124.030 121.223 0.107 0.000 2.342 203 L HA 0.469 4.809 4.340 0.000 0.000 0.276 203 L C -0.302 176.732 176.870 0.273 0.000 0.997 203 L CA -0.485 54.484 54.840 0.214 0.000 0.838 203 L CB 0.941 43.186 42.059 0.311 0.000 1.224 203 L HN 0.244 nan 8.230 nan 0.000 0.416 204 R N 4.269 124.881 120.500 0.187 0.000 2.474 204 R HA 0.735 5.075 4.340 0.000 0.000 0.295 204 R C -1.404 175.024 176.300 0.213 0.000 0.980 204 R CA -0.917 55.272 56.100 0.148 0.000 0.934 204 R CB 1.830 32.167 30.300 0.062 0.000 1.101 204 R HN 0.578 nan 8.270 nan 0.000 0.469 205 L N 1.605 122.960 121.223 0.220 0.000 2.406 205 L HA 0.654 4.994 4.340 0.000 0.000 0.272 205 L C -1.453 175.490 176.870 0.122 0.000 0.980 205 L CA -0.299 54.685 54.840 0.240 0.000 0.831 205 L CB 1.928 44.272 42.059 0.476 0.000 1.253 205 L HN 0.760 nan 8.230 nan 0.000 0.406 206 A N 5.027 127.902 122.820 0.091 0.000 2.330 206 A HA 0.830 5.150 4.320 0.000 0.000 0.313 206 A C -1.357 176.263 177.584 0.060 0.000 1.124 206 A CA -0.538 51.534 52.037 0.057 0.000 0.774 206 A CB 1.513 20.536 19.000 0.039 0.000 1.198 206 A HN 0.551 nan 8.150 nan 0.000 0.465 207 V N 1.357 121.305 119.914 0.056 0.000 2.555 207 V HA 0.747 4.867 4.120 0.000 0.000 0.302 207 V C 0.335 176.455 176.094 0.042 0.000 1.038 207 V CA -0.472 61.860 62.300 0.053 0.000 0.887 207 V CB 1.651 33.514 31.823 0.066 0.000 0.991 207 V HN 0.858 nan 8.190 nan 0.000 0.434 208 S N 3.314 119.033 115.700 0.033 0.000 2.548 208 S HA 0.887 5.358 4.470 0.000 0.000 0.286 208 S C -1.299 173.317 174.600 0.026 0.000 1.098 208 S CA -0.409 57.809 58.200 0.031 0.000 0.930 208 S CB 1.513 64.727 63.200 0.024 0.000 1.070 208 S HN 0.498 nan 8.310 nan 0.000 0.480 209 L N 2.571 123.820 121.223 0.044 0.000 2.401 209 L HA 0.488 4.828 4.340 0.000 0.000 0.266 209 L C 1.248 178.171 176.870 0.088 0.000 0.991 209 L CA -0.123 54.756 54.840 0.065 0.000 0.818 209 L CB 2.088 44.206 42.059 0.098 0.000 1.321 209 L HN 0.792 nan 8.230 nan 0.000 0.413 210 S N 1.468 117.241 115.700 0.122 0.000 2.378 210 S HA -0.124 4.346 4.470 0.000 0.000 0.221 210 S C 0.477 175.065 174.600 -0.021 0.000 1.037 210 S CA 1.076 59.308 58.200 0.053 0.000 1.069 210 S CB -0.522 62.712 63.200 0.057 0.000 1.006 210 S HN 0.638 nan 8.310 nan 0.000 0.423 211 K N 0.961 121.280 120.400 -0.135 0.000 2.354 211 K HA 0.552 4.872 4.320 0.000 0.000 0.238 211 K C 0.721 177.211 176.600 -0.183 0.000 1.068 211 K CA -0.418 55.704 56.287 -0.276 0.000 0.925 211 K CB 0.620 32.800 32.500 -0.534 0.000 1.286 211 K HN 0.251 nan 8.250 nan 0.000 0.500 212 E N -0.030 120.082 120.200 -0.148 0.000 2.364 212 E HA 0.136 4.486 4.350 0.000 0.000 0.196 212 E C -0.098 176.528 176.600 0.042 0.000 0.990 212 E CA 0.295 56.707 56.400 0.020 0.000 0.886 212 E CB 0.272 29.988 29.700 0.027 0.000 0.866 212 E HN 0.461 nan 8.360 nan 0.000 0.493 213 I N 1.472 121.934 120.570 -0.181 0.000 2.465 213 I HA 0.361 4.531 4.170 0.000 0.000 0.291 213 I C -1.266 174.577 176.117 -0.455 0.000 1.014 213 I CA -1.057 60.164 61.300 -0.132 0.000 1.093 213 I CB 1.336 39.278 38.000 -0.097 0.000 1.267 213 I HN 0.006 nan 8.210 nan 0.000 0.431 214 Y N 4.587 124.818 120.300 -0.115 0.000 2.485 214 Y HA 0.504 5.054 4.550 0.000 0.000 0.345 214 Y C -0.421 175.377 175.900 -0.170 0.000 0.998 214 Y CA -0.665 57.293 58.100 -0.238 0.000 1.059 214 Y CB 1.619 39.950 38.460 -0.216 0.000 1.234 214 Y HN 0.284 nan 8.280 nan 0.000 0.461 215 Y N 0.793 121.104 120.300 0.018 0.000 2.354 215 Y HA 0.225 4.776 4.550 0.000 0.000 0.322 215 Y C 0.672 176.498 175.900 -0.124 0.000 1.253 215 Y CA -1.311 56.749 58.100 -0.066 0.000 1.272 215 Y CB 0.342 38.814 38.460 0.020 0.000 1.255 215 Y HN 0.463 nan 8.280 nan 0.000 0.500 216 H N 0.774 119.878 119.070 0.058 0.000 2.964 216 H HA 0.175 4.731 4.556 0.000 0.000 0.328 216 H C 1.223 176.576 175.328 0.042 0.000 1.030 216 H CA 1.499 57.522 56.048 -0.040 0.000 1.445 216 H CB 0.396 30.052 29.762 -0.177 0.000 1.449 216 H HN 0.931 nan 8.280 nan 0.000 0.581 217 G N 3.117 111.989 108.800 0.119 0.000 2.299 217 G HA2 -0.281 3.679 3.960 0.000 0.000 0.237 217 G HA3 -0.281 3.679 3.960 0.000 0.000 0.237 217 G C 0.455 175.397 174.900 0.070 0.000 1.027 217 G CA 0.252 45.407 45.100 0.092 0.000 0.619 217 G HN 0.628 nan 8.290 nan 0.000 0.513 218 E N 2.437 122.693 120.200 0.093 0.000 2.376 218 E HA 0.354 4.705 4.350 0.000 0.000 0.266 218 E C -2.158 174.452 176.600 0.017 0.000 1.009 218 E CA -1.552 54.899 56.400 0.086 0.000 0.902 218 E CB 0.727 30.508 29.700 0.134 0.000 0.972 218 E HN 0.202 nan 8.360 nan 0.000 0.439 219 P HA 0.092 nan 4.420 nan 0.000 0.271 219 P C -0.745 176.477 177.300 -0.130 0.000 1.216 219 P CA 0.299 63.361 63.100 -0.062 0.000 0.771 219 P CB 0.415 32.096 31.700 -0.030 0.000 0.864 220 I N 5.853 126.236 120.570 -0.312 0.000 2.307 220 I HA 0.254 4.424 4.170 0.000 0.000 0.289 220 I C -2.092 173.830 176.117 -0.324 0.000 1.021 220 I CA -2.383 58.562 61.300 -0.592 0.000 1.224 220 I CB 1.461 38.855 38.000 -1.010 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 -0.570 176.676 177.300 -0.091 0.000 1.386 221 P CA -0.256 62.789 63.100 -0.091 0.000 0.899 221 P CB 0.582 32.268 31.700 -0.024 0.000 1.098 222 V N 2.908 122.761 119.914 -0.101 0.000 2.407 222 V HA 0.412 4.533 4.120 0.000 0.000 0.278 222 V C 0.586 176.662 176.094 -0.030 0.000 1.037 222 V CA -0.159 62.098 62.300 -0.072 0.000 0.900 222 V CB 1.070 32.846 31.823 -0.078 0.000 0.983 222 V HN 0.348 nan 8.190 nan 0.000 0.459 223 T N 4.575 119.123 114.554 -0.010 0.000 2.772 223 T HA 0.541 4.891 4.350 0.000 0.000 0.288 223 T C -0.177 174.533 174.700 0.016 0.000 0.994 223 T CA -0.306 61.796 62.100 0.003 0.000 0.951 223 T CB 1.323 70.195 68.868 0.007 0.000 0.933 223 T HN 0.472 nan 8.240 nan 0.000 0.447 224 V N 2.515 122.441 119.914 0.020 0.000 2.472 224 V HA 0.817 4.937 4.120 0.000 0.000 0.290 224 V C 0.138 176.254 176.094 0.038 0.000 1.037 224 V CA -0.942 61.379 62.300 0.035 0.000 0.908 224 V CB 1.467 33.311 31.823 0.036 0.000 0.985 224 V HN 1.013 nan 8.190 nan 0.000 0.454 225 A N 4.358 127.208 122.820 0.050 0.000 2.545 225 A HA 0.721 5.041 4.320 0.000 0.000 0.300 225 A C -0.870 176.755 177.584 0.068 0.000 1.252 225 A CA -0.416 51.651 52.037 0.049 0.000 0.753 225 A CB 1.026 20.050 19.000 0.040 0.000 1.144 225 A HN 0.641 nan 8.150 nan 0.000 0.457 226 V N 2.224 122.178 119.914 0.067 0.000 2.350 226 V HA 0.397 4.517 4.120 0.000 0.000 0.276 226 V C 0.329 176.468 176.094 0.075 0.000 1.028 226 V CA -0.140 62.212 62.300 0.087 0.000 0.860 226 V CB 1.233 33.103 31.823 0.078 0.000 0.990 226 V HN 0.751 nan 8.190 nan 0.000 0.453 227 T N 4.322 118.927 114.554 0.086 0.000 3.145 227 T HA 0.162 4.512 4.350 0.000 0.000 0.362 227 T C 0.376 175.126 174.700 0.083 0.000 1.340 227 T CA -0.246 61.896 62.100 0.069 0.000 1.069 227 T CB -0.401 68.501 68.868 0.056 0.000 1.129 227 T HN 0.591 nan 8.240 nan 0.000 0.585 228 N N 1.908 120.656 118.700 0.079 0.000 2.466 228 N HA 0.056 4.796 4.740 0.000 0.000 0.263 228 N C 0.604 176.158 175.510 0.074 0.000 1.178 228 N CA -0.202 52.902 53.050 0.089 0.000 0.983 228 N CB 0.322 38.855 38.487 0.076 0.000 1.331 228 N HN 0.267 nan 8.380 nan 0.000 0.500 229 S N 0.399 116.146 115.700 0.078 0.000 2.577 229 S HA 0.015 4.485 4.470 0.000 0.000 0.219 229 S C 0.972 175.614 174.600 0.070 0.000 0.962 229 S CA -0.351 57.886 58.200 0.061 0.000 0.921 229 S CB -0.080 63.149 63.200 0.049 0.000 0.789 229 S HN 0.762 nan 8.310 nan 0.000 0.497 230 T N -0.241 114.372 114.554 0.098 0.000 2.814 230 T HA 0.358 4.708 4.350 0.000 0.000 0.284 230 T C 0.728 175.480 174.700 0.086 0.000 0.998 230 T CA -0.560 61.610 62.100 0.118 0.000 0.935 230 T CB 1.017 70.010 68.868 0.209 0.000 1.167 230 T HN 0.072 nan 8.240 nan 0.000 0.545 231 E N -0.344 119.906 120.200 0.083 0.000 2.400 231 E HA 0.113 4.463 4.350 0.000 0.000 0.195 231 E C 0.221 176.841 176.600 0.033 0.000 1.012 231 E CA 0.124 56.552 56.400 0.048 0.000 0.875 231 E CB 0.262 29.984 29.700 0.036 0.000 0.859 231 E HN 0.456 nan 8.360 nan 0.000 0.498 232 K N -0.089 120.337 120.400 0.042 0.000 2.127 232 K HA 0.256 4.576 4.320 0.000 0.000 0.240 232 K C -0.422 176.179 176.600 0.002 0.000 1.024 232 K CA -0.096 56.189 56.287 -0.004 0.000 0.918 232 K CB 1.510 33.972 32.500 -0.063 0.000 1.108 232 K HN -0.205 nan 8.250 nan 0.000 0.485 233 T N 0.407 114.945 114.554 -0.027 0.000 2.829 233 T HA 0.277 4.627 4.350 0.000 0.000 0.280 233 T C -0.813 173.865 174.700 -0.036 0.000 0.999 233 T CA -0.764 61.325 62.100 -0.018 0.000 0.983 233 T CB 1.275 70.132 68.868 -0.019 0.000 0.968 233 T HN 0.134 nan 8.240 nan 0.000 0.446 234 V N 5.094 124.996 119.914 -0.020 0.000 2.352 234 V HA 0.123 4.243 4.120 0.000 0.000 0.253 234 V C 1.508 177.582 176.094 -0.033 0.000 1.083 234 V CA 0.011 62.291 62.300 -0.033 0.000 0.993 234 V CB 0.054 31.869 31.823 -0.013 0.000 1.111 234 V HN 0.822 nan 8.190 nan 0.000 0.490 235 K N 2.700 123.073 120.400 -0.046 0.000 2.211 235 K HA 0.029 4.349 4.320 0.000 0.000 0.203 235 K C 0.839 177.420 176.600 -0.032 0.000 1.050 235 K CA 0.910 57.174 56.287 -0.038 0.000 0.945 235 K CB 0.273 32.746 32.500 -0.045 0.000 0.732 235 K HN 0.436 nan 8.250 nan 0.000 0.451 236 K N 0.277 120.655 120.400 -0.037 0.000 2.536 236 K HA 0.428 4.748 4.320 0.000 0.000 0.269 236 K C -1.641 174.943 176.600 -0.028 0.000 0.965 236 K CA -0.586 55.684 56.287 -0.029 0.000 0.860 236 K CB 1.915 34.397 32.500 -0.030 0.000 1.423 236 K HN -0.134 nan 8.250 nan 0.000 0.438 237 I N 2.607 123.167 120.570 -0.017 0.000 2.500 237 I HA 0.284 4.454 4.170 0.000 0.000 0.286 237 I C -0.926 175.189 176.117 -0.005 0.000 1.063 237 I CA -0.642 60.652 61.300 -0.010 0.000 1.062 237 I CB 2.096 40.096 38.000 -0.000 0.000 1.223 237 I HN 0.318 nan 8.210 nan 0.000 0.435 238 K N 5.138 125.537 120.400 -0.002 0.000 2.244 238 K HA 0.733 5.053 4.320 0.000 0.000 0.260 238 K C -1.362 175.247 176.600 0.015 0.000 0.951 238 K CA -0.512 55.777 56.287 0.005 0.000 0.826 238 K CB 1.957 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 6.301 126.223 119.914 0.014 0.000 2.443 239 V HA 0.463 4.583 4.120 0.000 0.000 0.293 239 V C -0.914 175.191 176.094 0.019 0.000 1.021 239 V CA -0.875 61.436 62.300 0.018 0.000 0.848 239 V CB 0.812 32.638 31.823 0.004 0.000 0.998 239 V HN 0.642 nan 8.190 nan 0.000 0.424 240 L N 3.261 124.506 121.223 0.037 0.000 2.393 240 L HA 0.915 5.255 4.340 0.000 0.000 0.260 240 L C -0.748 176.170 176.870 0.080 0.000 1.002 240 L CA -1.041 53.827 54.840 0.047 0.000 0.818 240 L CB 2.219 44.307 42.059 0.048 0.000 1.369 240 L HN 0.211 nan 8.230 nan 0.000 0.412 241 V N 1.143 121.116 119.914 0.099 0.000 2.406 241 V HA 0.386 4.506 4.120 0.000 0.000 0.272 241 V C -0.043 176.159 176.094 0.181 0.000 1.043 241 V CA -0.216 62.196 62.300 0.186 0.000 0.915 241 V CB 0.955 32.901 31.823 0.205 0.000 0.988 241 V HN 0.788 nan 8.190 nan 0.000 0.466 242 E N 3.680 123.986 120.200 0.178 0.000 2.183 242 E HA 0.373 4.723 4.350 0.000 0.000 0.271 242 E C -0.759 175.859 176.600 0.030 0.000 0.919 242 E CA -0.576 55.882 56.400 0.096 0.000 0.781 242 E CB 2.461 32.198 29.700 0.061 0.000 1.140 242 E HN 0.625 nan 8.360 nan 0.000 0.402 243 Q N 2.655 122.419 119.800 -0.060 0.000 2.290 243 Q HA 0.340 4.680 4.340 0.000 0.000 0.259 243 Q C -1.346 174.482 176.000 -0.287 0.000 0.941 243 Q CA -0.609 54.988 55.803 -0.343 0.000 0.912 243 Q CB 1.474 30.038 28.738 -0.290 0.000 1.244 243 Q HN 0.310 nan 8.270 nan 0.000 0.441 244 V N 4.092 123.799 119.914 -0.346 0.000 2.313 244 V HA 0.313 4.434 4.120 0.000 0.000 0.278 244 V C -0.203 175.752 176.094 -0.232 0.000 1.017 244 V CA -0.589 61.555 62.300 -0.260 0.000 0.823 244 V CB 1.354 33.088 31.823 -0.149 0.000 1.010 244 V HN 0.783 nan 8.190 nan 0.000 0.443 245 T N 4.058 118.491 114.554 -0.202 0.000 2.875 245 T HA 0.459 4.809 4.350 0.000 0.000 0.284 245 T C -0.153 174.563 174.700 0.025 0.000 0.995 245 T CA -0.464 61.583 62.100 -0.089 0.000 1.060 245 T CB 0.905 69.705 68.868 -0.114 0.000 0.967 245 T HN 0.675 nan 8.240 nan 0.000 0.476 246 N N 1.098 119.858 118.700 0.100 0.000 2.607 246 N HA 0.356 5.096 4.740 0.000 0.000 0.271 246 N C -1.075 174.540 175.510 0.176 0.000 1.142 246 N CA -0.365 52.799 53.050 0.189 0.000 0.810 246 N CB 1.133 39.728 38.487 0.180 0.000 1.306 246 N HN 0.312 nan 8.380 nan 0.000 0.536 247 V N 2.488 122.547 119.914 0.241 0.000 2.529 247 V HA 0.037 4.157 4.120 0.000 0.000 0.292 247 V C 1.130 177.305 176.094 0.135 0.000 1.028 247 V CA 0.094 62.541 62.300 0.246 0.000 1.074 247 V CB 0.882 32.950 31.823 0.408 0.000 0.958 247 V HN 0.567 nan 8.190 nan 0.000 0.481 248 V N 3.301 123.233 119.914 0.030 0.000 3.070 248 V HA 0.394 4.515 4.120 0.000 0.000 0.345 248 V C 0.411 176.430 176.094 -0.125 0.000 1.403 248 V CA 0.375 62.654 62.300 -0.034 0.000 1.155 248 V CB 0.520 32.327 31.823 -0.026 0.000 1.140 248 V HN 0.570 nan 8.190 nan 0.000 0.505 249 L N -0.522 120.586 121.223 -0.192 0.000 2.738 249 L HA 0.480 4.820 4.340 0.000 0.000 0.175 249 L C 1.905 178.718 176.870 -0.096 0.000 1.125 249 L CA 1.427 56.126 54.840 -0.235 0.000 0.857 249 L CB -0.344 41.257 42.059 -0.762 0.000 1.300 249 L HN 0.356 nan 8.230 nan 0.000 0.499 250 Y N -0.181 120.014 120.300 -0.175 0.000 2.436 250 Y HA 0.315 4.866 4.550 0.000 0.000 0.288 250 Y C 0.517 176.100 175.900 -0.527 0.000 1.112 250 Y CA 0.365 58.093 58.100 -0.620 0.000 1.220 250 Y CB 0.491 38.429 38.460 -0.870 0.000 1.073 250 Y HN 0.206 nan 8.280 nan 0.000 0.552 251 S N -0.187 115.275 115.700 -0.395 0.000 2.562 251 S HA 0.284 4.754 4.470 0.000 0.000 0.274 251 S C -0.574 174.005 174.600 -0.036 0.000 1.160 251 S CA -0.344 57.649 58.200 -0.346 0.000 0.933 251 S CB 0.661 63.598 63.200 -0.438 0.000 1.100 251 S HN 0.390 nan 8.310 nan 0.000 0.468 252 S N 2.217 117.889 115.700 -0.047 0.000 3.829 252 S HA 0.240 4.710 4.470 0.000 0.000 0.250 252 S C -0.358 174.297 174.600 0.092 0.000 1.263 252 S CA -0.309 57.910 58.200 0.032 0.000 0.955 252 S CB -0.981 62.211 63.200 -0.013 0.000 1.611 252 S HN 0.668 nan 8.310 nan 0.000 0.483 253 D N 1.755 122.270 120.400 0.191 0.000 2.313 253 D HA 0.383 5.023 4.640 0.000 0.000 0.247 253 D C -0.646 175.784 176.300 0.217 0.000 1.094 253 D CA -0.022 54.091 54.000 0.189 0.000 0.925 253 D CB 0.504 41.520 40.800 0.360 0.000 1.188 253 D HN 0.640 nan 8.370 nan 0.000 0.430 254 Y N 0.845 121.050 120.300 -0.158 0.000 2.457 254 Y HA 0.431 4.981 4.550 0.000 0.000 0.343 254 Y C -1.802 173.904 175.900 -0.323 0.000 0.994 254 Y CA -0.774 57.269 58.100 -0.096 0.000 1.031 254 Y CB 1.046 39.460 38.460 -0.076 0.000 1.246 254 Y HN 0.282 nan 8.280 nan 0.000 0.449 255 Y N 5.558 125.448 120.300 -0.683 0.000 2.524 255 Y HA 0.711 5.261 4.550 0.000 0.000 0.347 255 Y C -0.932 174.586 175.900 -0.637 0.000 1.005 255 Y CA -1.404 56.402 58.100 -0.489 0.000 1.025 255 Y CB 2.121 40.440 38.460 -0.236 0.000 1.275 255 Y HN 0.432 nan 8.280 nan 0.000 0.460 256 I N 3.762 124.209 120.570 -0.206 0.000 2.531 256 I HA 0.370 4.540 4.170 0.000 0.000 0.283 256 I C -1.230 174.867 176.117 -0.032 0.000 1.083 256 I CA -0.820 60.394 61.300 -0.143 0.000 1.071 256 I CB 1.215 39.171 38.000 -0.073 0.000 1.210 256 I HN 0.385 nan 8.210 nan 0.000 0.450 257 K N 3.343 123.729 120.400 -0.023 0.000 2.328 257 K HA 0.581 4.901 4.320 0.000 0.000 0.246 257 K C -0.505 176.111 176.600 0.028 0.000 0.955 257 K CA -0.824 55.471 56.287 0.014 0.000 0.817 257 K CB 2.438 34.950 32.500 0.020 0.000 1.208 257 K HN 0.307 nan 8.250 nan 0.000 0.432 258 T N 1.415 115.994 114.554 0.042 0.000 2.749 258 T HA 0.162 4.512 4.350 0.000 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 0.300 69.197 68.868 0.048 0.000 0.904 258 T HN 0.428 nan 8.240 nan 0.000 0.500 259 V N 0.376 120.349 119.914 0.097 0.000 3.319 259 V HA 0.819 4.939 4.120 0.000 0.000 0.317 259 V C 0.313 176.458 176.094 0.084 0.000 1.411 259 V CA -0.206 62.157 62.300 0.104 0.000 1.112 259 V CB -0.975 30.949 31.823 0.168 0.000 1.031 259 V HN 0.978 nan 8.190 nan 0.000 0.448 260 A N -0.461 122.401 122.820 0.070 0.000 2.586 260 A HA 0.928 5.248 4.320 0.000 0.000 0.296 260 A C -0.813 176.793 177.584 0.037 0.000 1.040 260 A CA 0.082 52.146 52.037 0.044 0.000 0.701 260 A CB 0.772 19.792 19.000 0.034 0.000 1.277 260 A HN 1.919 nan 8.150 nan 0.000 0.413 261 A N 0.671 123.503 122.820 0.021 0.000 2.594 261 A HA 0.842 5.162 4.320 0.000 0.000 0.296 261 A C -1.228 176.360 177.584 0.006 0.000 1.061 261 A CA -0.151 51.897 52.037 0.017 0.000 0.689 261 A CB 1.637 20.651 19.000 0.022 0.000 1.280 261 A HN 1.282 nan 8.150 nan 0.000 0.406 262 E N 0.092 120.293 120.200 0.003 0.000 2.308 262 E HA 0.516 4.866 4.350 0.000 0.000 0.275 262 E C -1.262 175.337 176.600 -0.001 0.000 0.890 262 E CA -0.219 56.179 56.400 -0.003 0.000 0.754 262 E CB 1.897 31.590 29.700 -0.011 0.000 1.207 262 E HN 0.582 nan 8.360 nan 0.000 0.426 263 E N 2.596 122.796 120.200 -0.001 0.000 2.561 263 E HA 0.483 4.834 4.350 0.000 0.000 0.225 263 E C -1.109 175.489 176.600 -0.003 0.000 1.035 263 E CA -0.589 55.810 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 0.588 nan 8.360 nan 0.000 0.444 264 A N 3.468 126.286 122.820 -0.003 0.000 2.540 264 A HA -0.039 4.281 4.320 0.000 0.000 0.264 264 A C 0.197 177.779 177.584 -0.003 0.000 1.080 264 A CA 0.151 52.186 52.037 -0.003 0.000 0.776 264 A CB 0.142 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 2.566 122.364 119.800 -0.003 0.000 2.441 265 Q HA 0.337 4.677 4.340 0.000 0.000 0.234 265 Q C -0.528 175.470 176.000 -0.003 0.000 1.078 265 Q CA 0.410 56.211 55.803 -0.004 0.000 0.907 265 Q CB 0.037 28.773 28.738 -0.004 0.000 1.269 265 Q HN 0.858 nan 8.270 nan 0.000 0.502 266 E N 1.749 121.947 120.200 -0.003 0.000 2.401 266 E HA 0.378 4.728 4.350 0.000 0.000 0.283 266 E C -0.951 175.648 176.600 -0.002 0.000 1.053 266 E CA -0.837 55.562 56.400 -0.002 0.000 0.842 266 E CB 1.040 30.741 29.700 0.001 0.000 1.222 266 E HN 0.151 nan 8.360 nan 0.000 0.429 267 K N 0.413 120.812 120.400 -0.002 0.000 2.303 267 K HA 0.715 5.035 4.320 0.000 0.000 0.233 267 K C -0.471 176.131 176.600 0.002 0.000 1.046 267 K CA -1.129 55.156 56.287 -0.003 0.000 0.895 267 K CB 1.913 34.409 32.500 -0.007 0.000 1.220 267 K HN 0.313 nan 8.250 nan 0.000 0.470 268 V N 2.083 122.000 119.914 0.004 0.000 2.340 268 V HA 0.201 4.321 4.120 0.000 0.000 0.277 268 V C -2.281 173.821 176.094 0.012 0.000 1.017 268 V CA -1.964 60.343 62.300 0.013 0.000 0.820 268 V CB 0.731 32.567 31.823 0.022 0.000 1.028 268 V HN 0.659 nan 8.190 nan 0.000 0.436 269 P HA 0.174 nan 4.420 nan 0.000 0.269 269 P C -2.540 174.771 177.300 0.017 0.000 1.217 269 P CA -1.109 61.997 63.100 0.010 0.000 0.783 269 P CB -0.159 31.546 31.700 0.008 0.000 0.898 270 P HA -0.104 nan 4.420 nan 0.000 0.268 270 P C 0.383 177.699 177.300 0.027 0.000 1.208 270 P CA 0.471 63.587 63.100 0.026 0.000 0.777 270 P CB -0.145 31.568 31.700 0.022 0.000 0.875 271 N N -0.552 118.169 118.700 0.034 0.000 2.725 271 N HA -0.189 4.551 4.740 0.000 0.000 0.249 271 N C -1.042 174.483 175.510 0.026 0.000 1.103 271 N CA 1.337 54.405 53.050 0.030 0.000 0.707 271 N CB -1.591 36.909 38.487 0.023 0.000 1.043 271 N HN 0.626 nan 8.380 nan 0.000 0.553 272 S N -1.865 113.853 115.700 0.029 0.000 2.572 272 S HA 0.622 5.092 4.470 0.000 0.000 0.274 272 S C -0.382 174.236 174.600 0.030 0.000 1.150 272 S CA 0.017 58.232 58.200 0.025 0.000 0.944 272 S CB 1.746 64.958 63.200 0.020 0.000 1.071 272 S HN 0.584 nan 8.310 nan 0.000 0.479 273 S N 4.074 119.791 115.700 0.029 0.000 2.541 273 S HA 0.775 5.245 4.470 0.000 0.000 0.283 273 S C -0.619 173.998 174.600 0.027 0.000 1.196 273 S CA -0.675 57.544 58.200 0.032 0.000 1.062 273 S CB 0.902 64.121 63.200 0.031 0.000 1.009 273 S HN 1.074 nan 8.310 nan 0.000 0.502 274 L N 3.059 124.300 121.223 0.030 0.000 2.401 274 L HA 0.737 5.077 4.340 0.000 0.000 0.266 274 L C -1.149 175.737 176.870 0.026 0.000 0.991 274 L CA -0.133 54.722 54.840 0.025 0.000 0.818 274 L CB 2.422 44.494 42.059 0.022 0.000 1.321 274 L HN 0.819 nan 8.230 nan 0.000 0.413 275 T N 3.607 118.173 114.554 0.021 0.000 2.906 275 T HA 0.414 4.764 4.350 0.000 0.000 0.302 275 T C -0.791 173.918 174.700 0.014 0.000 1.002 275 T CA -0.601 61.511 62.100 0.020 0.000 0.988 275 T CB 1.230 70.108 68.868 0.018 0.000 0.972 275 T HN 0.462 nan 8.240 nan 0.000 0.447 276 K N 1.500 121.908 120.400 0.014 0.000 2.281 276 K HA 0.707 5.027 4.320 0.000 0.000 0.242 276 K C -0.760 175.842 176.600 0.004 0.000 0.971 276 K CA -0.784 55.507 56.287 0.008 0.000 0.834 276 K CB 1.776 34.281 32.500 0.007 0.000 1.181 276 K HN 0.407 nan 8.250 nan 0.000 0.435 277 T N 2.925 117.478 114.554 -0.002 0.000 2.934 277 T HA 0.340 4.690 4.350 0.000 0.000 0.328 277 T C -0.652 174.039 174.700 -0.016 0.000 1.068 277 T CA -0.605 61.490 62.100 -0.008 0.000 1.018 277 T CB 0.270 69.134 68.868 -0.007 0.000 1.009 277 T HN 0.248 nan 8.240 nan 0.000 0.471 278 L N 1.956 123.165 121.223 -0.023 0.000 2.448 278 L HA 0.717 5.057 4.340 0.000 0.000 0.258 278 L C 0.798 177.639 176.870 -0.050 0.000 1.104 278 L CA -0.304 54.518 54.840 -0.030 0.000 0.800 278 L CB 0.987 43.029 42.059 -0.028 0.000 1.241 278 L HN 0.426 nan 8.230 nan 0.000 0.472 279 T N 1.576 116.097 114.554 -0.054 0.000 3.031 279 T HA 0.667 5.017 4.350 0.000 0.000 0.305 279 T C -0.971 173.682 174.700 -0.078 0.000 0.985 279 T CA -0.373 61.682 62.100 -0.075 0.000 1.008 279 T CB 0.592 69.428 68.868 -0.053 0.000 1.005 279 T HN 0.210 nan 8.240 nan 0.000 0.444 280 L N 2.862 124.014 121.223 -0.118 0.000 2.342 280 L HA 0.867 5.207 4.340 0.000 0.000 0.271 280 L C -0.569 176.225 176.870 -0.127 0.000 1.008 280 L CA -1.089 53.690 54.840 -0.101 0.000 0.818 280 L CB 2.141 44.144 42.059 -0.094 0.000 1.296 280 L HN 0.295 nan 8.230 nan 0.000 0.427 281 V N 2.483 122.351 119.914 -0.076 0.000 2.385 281 V HA 0.328 4.448 4.120 0.000 0.000 0.277 281 V C -2.308 173.769 176.094 -0.028 0.000 1.012 281 V CA -1.245 61.015 62.300 -0.066 0.000 0.832 281 V CB 1.619 33.422 31.823 -0.033 0.000 1.028 281 V HN 0.577 nan 8.190 nan 0.000 0.436 282 P HA 0.384 nan 4.420 nan 0.000 0.276 282 P C -0.998 176.325 177.300 0.038 0.000 1.264 282 P CA 0.130 63.242 63.100 0.020 0.000 0.769 282 P CB 1.024 32.743 31.700 0.032 0.000 0.840 283 L N 2.989 124.245 121.223 0.054 0.000 2.376 283 L HA 0.351 4.691 4.340 0.000 0.000 0.258 283 L C 1.458 178.367 176.870 0.065 0.000 1.013 283 L CA -0.996 53.883 54.840 0.065 0.000 0.822 283 L CB 1.620 43.709 42.059 0.051 0.000 1.388 283 L HN 0.079 nan 8.230 nan 0.000 0.413 284 L N 1.836 123.096 121.223 0.062 0.000 2.156 284 L HA 0.061 4.401 4.340 0.000 0.000 0.208 284 L C 2.243 179.137 176.870 0.040 0.000 1.095 284 L CA 2.110 56.982 54.840 0.052 0.000 0.770 284 L CB -0.425 41.660 42.059 0.044 0.000 0.914 284 L HN 0.803 nan 8.230 nan 0.000 0.439 285 A N -0.833 122.009 122.820 0.037 0.000 2.121 285 A HA -0.144 4.176 4.320 0.000 0.000 0.218 285 A C 1.945 179.546 177.584 0.029 0.000 1.154 285 A CA 1.144 53.199 52.037 0.030 0.000 0.679 285 A CB -0.715 18.302 19.000 0.029 0.000 0.795 285 A HN 0.537 nan 8.150 nan 0.000 0.458 286 N N 0.689 119.409 118.700 0.033 0.000 2.094 286 N HA -0.097 4.643 4.740 0.000 0.000 0.191 286 N C 0.519 176.045 175.510 0.027 0.000 1.023 286 N CA 1.033 54.101 53.050 0.030 0.000 0.857 286 N CB -0.233 38.276 38.487 0.036 0.000 1.013 286 N HN 0.533 nan 8.380 nan 0.000 0.426 287 N N -0.506 118.211 118.700 0.029 0.000 2.292 287 N HA 0.218 4.958 4.740 0.000 0.000 0.303 287 N C 0.230 175.752 175.510 0.021 0.000 1.140 287 N CA -0.406 52.659 53.050 0.024 0.000 0.788 287 N CB 1.595 40.098 38.487 0.027 0.000 1.361 287 N HN -0.207 nan 8.380 nan 0.000 0.489 288 R N 0.473 120.983 120.500 0.017 0.000 2.153 288 R HA -0.002 4.338 4.340 0.000 0.000 0.218 288 R C -0.110 176.197 176.300 0.012 0.000 1.072 288 R CA 0.677 56.786 56.100 0.014 0.000 0.990 288 R CB -0.207 30.100 30.300 0.013 0.000 0.889 288 R HN 0.532 nan 8.270 nan 0.000 0.452 289 E N 0.691 120.899 120.200 0.013 0.000 2.003 289 E HA 0.054 4.404 4.350 0.000 0.000 0.279 289 E C -0.030 176.576 176.600 0.009 0.000 1.132 289 E CA 0.254 56.661 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 0.011 nan 8.360 nan 0.000 0.399 290 R N 3.062 123.563 120.500 0.002 0.000 2.334 290 R HA 0.230 4.571 4.340 0.000 0.000 0.216 290 R C 0.203 176.491 176.300 -0.020 0.000 0.905 290 R CA -0.137 55.960 56.100 -0.005 0.000 1.064 290 R CB 0.473 30.769 30.300 -0.007 0.000 1.046 290 R HN 0.219 nan 8.270 nan 0.000 0.508 291 R N 0.035 120.526 120.500 -0.015 0.000 2.308 291 R HA 0.223 4.564 4.340 0.000 0.000 0.305 291 R C 0.522 176.812 176.300 -0.015 0.000 1.053 291 R CA 0.637 56.724 56.100 -0.021 0.000 0.957 291 R CB 1.327 31.623 30.300 -0.007 0.000 1.022 291 R HN 0.346 nan 8.270 nan 0.000 0.461 292 G N 2.516 111.285 108.800 -0.051 0.000 2.213 292 G HA2 -0.230 3.730 3.960 0.000 0.000 0.226 292 G HA3 -0.230 3.730 3.960 0.000 0.000 0.226 292 G C 0.254 175.055 174.900 -0.166 0.000 0.992 292 G CA 0.047 45.122 45.100 -0.042 0.000 0.632 292 G HN 0.593 nan 8.290 nan 0.000 0.511 293 I N -1.071 119.416 120.570 -0.139 0.000 3.076 293 I HA 0.866 5.037 4.170 0.000 0.000 0.313 293 I C 0.427 176.443 176.117 -0.169 0.000 1.053 293 I CA -1.037 60.181 61.300 -0.138 0.000 1.048 293 I CB 2.014 39.989 38.000 -0.042 0.000 1.264 293 I HN 0.346 nan 8.210 nan 0.000 0.498 294 A N 3.421 126.164 122.820 -0.128 0.000 2.280 294 A HA 0.688 5.008 4.320 0.000 0.000 0.320 294 A C -0.497 177.084 177.584 -0.005 0.000 1.366 294 A CA -0.392 51.590 52.037 -0.091 0.000 0.938 294 A CB -0.032 18.910 19.000 -0.096 0.000 1.157 294 A HN 0.562 nan 8.150 nan 0.000 0.536 295 L N 1.235 122.454 121.223 -0.006 0.000 2.544 295 L HA 0.475 4.815 4.340 0.000 0.000 0.256 295 L C 1.271 178.168 176.870 0.045 0.000 1.097 295 L CA -0.032 54.824 54.840 0.026 0.000 0.812 295 L CB 0.580 42.643 42.059 0.006 0.000 1.440 295 L HN 0.731 nan 8.230 nan 0.000 0.496 296 D N -2.186 118.245 120.400 0.052 0.000 2.433 296 D HA 0.282 4.922 4.640 0.000 0.000 0.211 296 D C 0.407 176.751 176.300 0.074 0.000 1.114 296 D CA 0.349 54.392 54.000 0.072 0.000 0.837 296 D CB 0.643 41.484 40.800 0.067 0.000 0.984 296 D HN 0.503 nan 8.370 nan 0.000 0.505 297 G N -0.436 108.396 108.800 0.053 0.000 2.815 297 G HA2 0.357 4.318 3.960 0.000 0.000 0.305 297 G HA3 0.357 4.318 3.960 0.000 0.000 0.305 297 G C -1.080 173.815 174.900 -0.008 0.000 1.277 297 G CA -0.854 44.283 45.100 0.062 0.000 0.795 297 G HN -0.088 nan 8.290 nan 0.000 0.528 298 K N 0.302 120.652 120.400 -0.084 0.000 2.270 298 K HA 0.240 4.561 4.320 0.000 0.000 0.276 298 K C 1.154 177.643 176.600 -0.186 0.000 1.023 298 K CA -0.573 55.563 56.287 -0.252 0.000 0.955 298 K CB 2.282 34.382 32.500 -0.666 0.000 0.975 298 K HN 0.434 nan 8.250 nan 0.000 0.471 299 I N 2.574 123.058 120.570 -0.143 0.000 2.657 299 I HA -0.309 3.861 4.170 0.000 0.000 0.261 299 I C 2.128 178.201 176.117 -0.073 0.000 1.212 299 I CA 1.591 62.840 61.300 -0.085 0.000 1.453 299 I CB 0.169 38.125 38.000 -0.073 0.000 1.092 299 I HN 0.549 nan 8.210 nan 0.000 0.452 300 K N -0.832 119.492 120.400 -0.126 0.000 2.276 300 K HA -0.008 4.312 4.320 0.000 0.000 0.198 300 K C 0.445 177.076 176.600 0.051 0.000 1.052 300 K CA 0.038 56.293 56.287 -0.054 0.000 0.984 300 K CB -0.398 32.062 32.500 -0.067 0.000 0.836 300 K HN 0.204 nan 8.250 nan 0.000 0.490 301 H N 2.586 121.654 119.070 -0.003 0.000 2.972 301 H HA 0.013 4.569 4.556 0.000 0.000 0.343 301 H C 1.104 176.431 175.328 -0.002 0.000 1.054 301 H CA 0.351 56.397 56.048 -0.004 0.000 1.412 301 H CB 1.105 30.863 29.762 -0.007 0.000 1.385 301 H HN 0.375 nan 8.280 nan 0.000 0.600 302 E N 1.450 121.724 120.200 0.123 0.000 2.028 302 E HA -0.148 4.202 4.350 0.000 0.000 0.190 302 E C 0.567 177.196 176.600 0.048 0.000 0.984 302 E CA 0.940 57.377 56.400 0.062 0.000 0.800 302 E CB 0.172 29.893 29.700 0.034 0.000 0.758 302 E HN 0.759 nan 8.360 nan 0.000 0.448 303 D N 0.514 120.934 120.400 0.034 0.000 2.355 303 D HA -0.048 4.592 4.640 0.000 0.000 0.253 303 D C -0.228 176.088 176.300 0.027 0.000 1.187 303 D CA 0.266 54.275 54.000 0.015 0.000 0.900 303 D CB -0.159 40.631 40.800 -0.018 0.000 0.915 303 D HN -0.095 nan 8.370 nan 0.000 0.516 304 T N 1.826 116.413 114.554 0.055 0.000 2.799 304 T HA 0.313 4.663 4.350 0.000 0.000 0.286 304 T C 0.354 175.071 174.700 0.027 0.000 0.973 304 T CA -0.715 61.414 62.100 0.049 0.000 1.035 304 T CB 1.261 70.168 68.868 0.065 0.000 0.932 304 T HN 0.307 nan 8.240 nan 0.000 0.469 305 N N 2.363 121.070 118.700 0.012 0.000 3.229 305 N HA 0.428 5.168 4.740 0.000 0.000 0.315 305 N C -0.928 174.590 175.510 0.012 0.000 1.520 305 N CA -0.968 52.081 53.050 -0.001 0.000 0.769 305 N CB 1.056 39.512 38.487 -0.051 0.000 1.766 305 N HN 0.305 nan 8.380 nan 0.000 0.618 306 L N 0.863 122.109 121.223 0.039 0.000 2.461 306 L HA 0.289 4.629 4.340 0.000 0.000 0.272 306 L C 1.041 178.005 176.870 0.157 0.000 1.197 306 L CA -0.473 54.449 54.840 0.136 0.000 0.836 306 L CB 0.458 42.658 42.059 0.236 0.000 1.105 306 L HN 0.689 nan 8.230 nan 0.000 0.477 307 A N 2.861 125.806 122.820 0.207 0.000 2.366 307 A HA 0.409 4.729 4.320 0.000 0.000 0.249 307 A C 0.207 178.004 177.584 0.355 0.000 1.084 307 A CA -0.324 51.839 52.037 0.210 0.000 0.794 307 A CB 0.284 19.373 19.000 0.148 0.000 1.034 307 A HN 0.722 nan 8.150 nan 0.000 0.491 308 S N 0.525 116.401 115.700 0.293 0.000 2.616 308 S HA 0.388 4.858 4.470 0.000 0.000 0.277 308 S C 0.425 175.178 174.600 0.254 0.000 1.234 308 S CA -0.599 57.773 58.200 0.288 0.000 1.028 308 S CB 1.152 64.488 63.200 0.227 0.000 0.988 308 S HN 0.713 nan 8.310 nan 0.000 0.522 309 S N 2.331 118.178 115.700 0.245 0.000 2.563 309 S HA 0.047 4.517 4.470 0.000 0.000 0.294 309 S C 0.568 175.234 174.600 0.110 0.000 1.279 309 S CA -0.012 58.292 58.200 0.173 0.000 1.069 309 S CB -0.052 63.226 63.200 0.131 0.000 0.828 309 S HN 0.676 nan 8.310 nan 0.000 0.497 310 T N 3.595 118.196 114.554 0.078 0.000 2.940 310 T HA 0.192 4.542 4.350 0.000 0.000 0.309 310 T C 0.290 175.030 174.700 0.066 0.000 1.056 310 T CA 0.293 62.437 62.100 0.073 0.000 1.137 310 T CB -0.025 68.878 68.868 0.059 0.000 0.976 310 T HN 0.413 nan 8.240 nan 0.000 0.547 311 I N 3.688 124.300 120.570 0.069 0.000 2.595 311 I HA 0.311 4.481 4.170 0.000 0.000 0.275 311 I C -0.104 176.049 176.117 0.060 0.000 1.092 311 I CA -0.274 61.063 61.300 0.062 0.000 1.145 311 I CB 0.613 38.651 38.000 0.064 0.000 1.276 311 I HN 0.518 nan 8.210 nan 0.000 0.497 312 I N 4.934 125.538 120.570 0.056 0.000 2.517 312 I HA 0.067 4.237 4.170 0.000 0.000 0.285 312 I C 0.536 176.686 176.117 0.055 0.000 1.106 312 I CA -0.345 60.990 61.300 0.058 0.000 1.402 312 I CB 0.226 38.256 38.000 0.050 0.000 1.399 312 I HN 0.351 nan 8.210 nan 0.000 0.535 313 K N 5.144 125.582 120.400 0.064 0.000 2.295 313 K HA 0.095 4.415 4.320 0.000 0.000 0.270 313 K C 0.291 176.924 176.600 0.054 0.000 1.011 313 K CA -0.297 56.026 56.287 0.060 0.000 0.953 313 K CB 0.319 32.862 32.500 0.073 0.000 0.956 313 K HN 0.380 nan 8.250 nan 0.000 0.477 314 E N 1.005 121.233 120.200 0.047 0.000 2.493 314 E HA -0.031 4.319 4.350 0.000 0.000 0.255 314 E C 0.613 177.237 176.600 0.041 0.000 0.999 314 E CA 1.244 57.668 56.400 0.039 0.000 0.934 314 E CB 0.167 29.888 29.700 0.035 0.000 0.940 314 E HN 0.801 nan 8.360 nan 0.000 0.473 315 G N 3.979 112.800 108.800 0.034 0.000 2.175 315 G HA2 -0.211 3.749 3.960 0.000 0.000 0.244 315 G HA3 -0.211 3.749 3.960 0.000 0.000 0.244 315 G C 0.282 175.199 174.900 0.028 0.000 0.982 315 G CA -0.149 44.969 45.100 0.029 0.000 0.641 315 G HN 0.456 nan 8.290 nan 0.000 0.527 316 I N 1.221 121.814 120.570 0.038 0.000 2.488 316 I HA 0.387 4.557 4.170 0.000 0.000 0.299 316 I C -0.093 176.040 176.117 0.027 0.000 0.984 316 I CA -1.251 60.072 61.300 0.038 0.000 1.250 316 I CB 1.453 39.496 38.000 0.072 0.000 1.389 316 I HN 0.055 nan 8.210 nan 0.000 0.488 317 D N 4.395 124.804 120.400 0.014 0.000 2.317 317 D HA 0.071 4.711 4.640 0.000 0.000 0.252 317 D C 1.023 177.332 176.300 0.016 0.000 1.174 317 D CA -0.251 53.755 54.000 0.009 0.000 0.866 317 D CB 1.217 42.015 40.800 -0.004 0.000 1.127 317 D HN 0.488 nan 8.370 nan 0.000 0.467 318 K N 1.160 121.569 120.400 0.015 0.000 2.160 318 K HA -0.210 4.110 4.320 0.000 0.000 0.206 318 K C 1.512 178.115 176.600 0.003 0.000 1.047 318 K CA 1.846 58.144 56.287 0.018 0.000 0.930 318 K CB -0.690 31.820 32.500 0.016 0.000 0.720 318 K HN 0.401 nan 8.250 nan 0.000 0.450 319 T N -0.550 113.997 114.554 -0.011 0.000 2.881 319 T HA -0.081 4.269 4.350 0.000 0.000 0.270 319 T C 1.951 176.625 174.700 -0.043 0.000 1.068 319 T CA 1.097 63.175 62.100 -0.037 0.000 1.131 319 T CB -0.662 68.186 68.868 -0.034 0.000 0.871 319 T HN 0.062 nan 8.240 nan 0.000 0.479 320 V N 1.258 121.169 119.914 -0.006 0.000 3.026 320 V HA -0.045 4.075 4.120 0.000 0.000 0.265 320 V C 2.300 178.421 176.094 0.045 0.000 1.121 320 V CA 1.054 63.367 62.300 0.022 0.000 1.142 320 V CB -0.854 30.991 31.823 0.037 0.000 0.730 320 V HN 0.463 nan 8.190 nan 0.000 0.503 321 M N -0.851 118.766 119.600 0.029 0.000 2.506 321 M HA 0.221 4.701 4.480 0.000 0.000 0.260 321 M C 2.046 178.358 176.300 0.020 0.000 1.104 321 M CA 1.111 56.444 55.300 0.055 0.000 1.112 321 M CB -0.981 31.655 32.600 0.060 0.000 1.401 321 M HN 0.458 nan 8.290 nan 0.000 0.473 322 G N 1.602 110.332 108.800 -0.117 0.000 4.754 322 G HA2 -0.299 3.661 3.960 0.000 0.000 0.222 322 G HA3 -0.299 3.661 3.960 0.000 0.000 0.222 322 G C 0.433 175.236 174.900 -0.160 0.000 1.377 322 G CA 0.320 45.197 45.100 -0.372 0.000 0.942 322 G HN 0.442 nan 8.290 nan 0.000 0.671 323 I N 1.202 121.817 120.570 0.075 0.000 2.608 323 I HA 0.615 4.785 4.170 0.000 0.000 0.295 323 I C -0.322 175.846 176.117 0.086 0.000 1.049 323 I CA -0.877 60.501 61.300 0.130 0.000 1.063 323 I CB 2.091 40.209 38.000 0.198 0.000 1.248 323 I HN 0.157 nan 8.210 nan 0.000 0.424 324 L N 6.071 127.334 121.223 0.068 0.000 2.319 324 L HA 0.580 4.920 4.340 0.000 0.000 0.281 324 L C -0.699 176.175 176.870 0.006 0.000 1.005 324 L CA -0.799 54.068 54.840 0.044 0.000 0.828 324 L CB 1.730 43.815 42.059 0.044 0.000 1.227 324 L HN 0.271 nan 8.230 nan 0.000 0.415 325 V N 2.213 122.120 119.914 -0.011 0.000 2.532 325 V HA 0.714 4.835 4.120 0.000 0.000 0.295 325 V C 0.043 176.056 176.094 -0.135 0.000 1.041 325 V CA -0.257 61.985 62.300 -0.097 0.000 0.926 325 V CB 1.966 33.756 31.823 -0.054 0.000 0.992 325 V HN 0.937 nan 8.190 nan 0.000 0.457 326 S N 3.309 118.820 115.700 -0.315 0.000 2.570 326 S HA 0.809 5.279 4.470 0.000 0.000 0.270 326 S C -1.618 172.629 174.600 -0.588 0.000 1.149 326 S CA -0.845 57.184 58.200 -0.284 0.000 0.837 326 S CB 1.492 64.605 63.200 -0.144 0.000 1.124 326 S HN 0.412 nan 8.310 nan 0.000 0.465 327 Y N 0.641 120.737 120.300 -0.340 0.000 2.570 327 Y HA 0.741 5.291 4.550 0.000 0.000 0.345 327 Y C 0.062 175.605 175.900 -0.595 0.000 1.014 327 Y CA -0.606 57.178 58.100 -0.527 0.000 1.063 327 Y CB 2.273 40.194 38.460 -0.898 0.000 1.272 327 Y HN 1.013 nan 8.280 nan 0.000 0.477 328 Q N 0.446 120.159 119.800 -0.144 0.000 2.738 328 Q HA 0.630 4.970 4.340 0.000 0.000 0.301 328 Q C -2.238 173.971 176.000 0.347 0.000 0.901 328 Q CA -1.043 54.824 55.803 0.107 0.000 0.756 328 Q CB 2.148 30.926 28.738 0.067 0.000 1.463 328 Q HN 0.465 nan 8.270 nan 0.000 0.432 329 I N 1.304 122.061 120.570 0.311 0.000 2.389 329 I HA 0.436 4.606 4.170 0.000 0.000 0.288 329 I C -0.655 175.546 176.117 0.140 0.000 0.999 329 I CA -0.619 60.809 61.300 0.212 0.000 1.129 329 I CB 1.577 39.659 38.000 0.138 0.000 1.288 329 I HN 0.607 nan 8.210 nan 0.000 0.444 330 K N 5.687 126.155 120.400 0.113 0.000 2.235 330 K HA 0.580 4.900 4.320 0.000 0.000 0.266 330 K C -1.267 175.381 176.600 0.080 0.000 0.980 330 K CA -0.520 55.825 56.287 0.097 0.000 0.849 330 K CB 2.129 34.681 32.500 0.088 0.000 1.098 330 K HN 0.316 nan 8.250 nan 0.000 0.445 331 V N 5.450 125.417 119.914 0.088 0.000 2.349 331 V HA 0.294 4.414 4.120 0.000 0.000 0.284 331 V C -0.578 175.557 176.094 0.068 0.000 1.014 331 V CA -0.958 61.386 62.300 0.073 0.000 0.826 331 V CB 1.161 33.035 31.823 0.085 0.000 1.009 331 V HN 0.615 nan 8.190 nan 0.000 0.431 332 K N 6.095 126.514 120.400 0.031 0.000 2.235 332 K HA 0.780 5.101 4.320 0.000 0.000 0.266 332 K C -1.188 175.384 176.600 -0.046 0.000 0.980 332 K CA -0.651 55.632 56.287 -0.007 0.000 0.849 332 K CB 2.060 34.558 32.500 -0.004 0.000 1.098 332 K HN 0.460 nan 8.250 nan 0.000 0.445 333 L N 2.308 123.463 121.223 -0.113 0.000 2.295 333 L HA 0.331 4.671 4.340 0.000 0.000 0.285 333 L C -0.206 176.575 176.870 -0.149 0.000 1.035 333 L CA -0.875 53.890 54.840 -0.125 0.000 0.806 333 L CB 1.543 43.506 42.059 -0.159 0.000 1.214 333 L HN 0.638 nan 8.230 nan 0.000 0.426 334 T N 1.960 116.449 114.554 -0.109 0.000 3.005 334 T HA 0.351 4.701 4.350 0.000 0.000 0.323 334 T C 0.336 174.955 174.700 -0.135 0.000 1.131 334 T CA -0.480 61.550 62.100 -0.117 0.000 0.977 334 T CB 0.428 69.247 68.868 -0.081 0.000 1.055 334 T HN 0.206 nan 8.240 nan 0.000 0.562 335 V N 2.847 122.642 119.914 -0.198 0.000 3.133 335 V HA 0.536 4.656 4.120 0.000 0.000 0.305 335 V C 0.681 176.632 176.094 -0.238 0.000 1.084 335 V CA -0.683 61.475 62.300 -0.237 0.000 1.089 335 V CB 1.271 32.843 31.823 -0.419 0.000 1.073 335 V HN 0.980 nan 8.190 nan 0.000 0.477 336 S N 0.802 116.378 115.700 -0.206 0.000 2.775 336 S HA 0.604 5.074 4.470 0.000 0.000 0.277 336 S C -0.291 174.221 174.600 -0.147 0.000 1.156 336 S CA -0.192 57.912 58.200 -0.161 0.000 1.081 336 S CB 1.183 64.323 63.200 -0.100 0.000 1.054 336 S HN 1.198 nan 8.310 nan 0.000 0.482 337 G N 2.879 111.584 108.800 -0.158 0.000 3.102 337 G HA2 0.510 4.470 3.960 0.000 0.000 0.345 337 G HA3 0.510 4.470 3.960 0.000 0.000 0.345 337 G C -0.440 174.418 174.900 -0.070 0.000 1.200 337 G CA -0.613 44.420 45.100 -0.111 0.000 1.163 337 G HN 0.679 nan 8.290 nan 0.000 0.465 338 L N 2.082 123.272 121.223 -0.054 0.000 2.742 338 L HA 0.264 4.604 4.340 0.000 0.000 0.275 338 L C 0.863 177.716 176.870 -0.029 0.000 1.141 338 L CA 0.653 55.470 54.840 -0.038 0.000 0.987 338 L CB 0.472 42.512 42.059 -0.032 0.000 1.319 338 L HN 0.641 nan 8.230 nan 0.000 0.478 339 L N 1.907 123.116 121.223 -0.024 0.000 1.282 339 L HA 0.266 4.607 4.340 0.000 0.000 0.066 339 L C 1.278 178.144 176.870 -0.007 0.000 1.525 339 L CA 0.960 55.791 54.840 -0.016 0.000 1.112 339 L CB -0.465 41.583 42.059 -0.019 0.000 2.241 339 L HN 0.469 nan 8.230 nan 0.000 0.439 340 G N -1.470 107.330 108.800 -0.001 0.000 2.907 340 G HA2 0.244 4.204 3.960 0.000 0.000 0.200 340 G HA3 0.244 4.204 3.960 0.000 0.000 0.200 340 G C 0.515 175.416 174.900 0.002 0.000 1.101 340 G CA 0.934 46.041 45.100 0.010 0.000 0.806 340 G HN 0.173 nan 8.290 nan 0.000 0.640 341 E N -1.284 118.914 120.200 -0.003 0.000 2.385 341 E HA 0.042 4.392 4.350 0.000 0.000 0.093 341 E C 1.044 177.624 176.600 -0.034 0.000 0.756 341 E CA -0.170 56.219 56.400 -0.017 0.000 1.441 341 E CB -0.782 28.913 29.700 -0.008 0.000 1.215 341 E HN 0.161 nan 8.360 nan 0.000 0.451 342 L N 0.568 121.770 121.223 -0.036 0.000 2.549 342 L HA 0.046 4.386 4.340 0.000 0.000 0.229 342 L C 2.049 178.823 176.870 -0.159 0.000 1.158 342 L CA 1.728 56.522 54.840 -0.078 0.000 0.842 342 L CB -0.236 41.790 42.059 -0.054 0.000 0.952 342 L HN 0.073 nan 8.230 nan 0.000 0.452 343 T N -2.779 111.706 114.554 -0.116 0.000 3.160 343 T HA -0.057 4.293 4.350 0.000 0.000 0.257 343 T C 1.925 176.554 174.700 -0.117 0.000 1.147 343 T CA 0.958 62.982 62.100 -0.125 0.000 1.064 343 T CB -0.005 68.813 68.868 -0.083 0.000 0.949 343 T HN 0.415 nan 8.240 nan 0.000 0.526 344 S N 0.536 116.173 115.700 -0.106 0.000 2.497 344 S HA 0.125 4.596 4.470 0.000 0.000 0.218 344 S C 1.005 175.540 174.600 -0.107 0.000 1.023 344 S CA 0.366 58.514 58.200 -0.086 0.000 0.913 344 S CB -0.324 62.843 63.200 -0.055 0.000 0.800 344 S HN 0.583 nan 8.310 nan 0.000 0.505 345 S N 2.008 117.620 115.700 -0.147 0.000 2.784 345 S HA 0.043 4.513 4.470 0.000 0.000 0.322 345 S C -0.254 174.240 174.600 -0.177 0.000 1.234 345 S CA -0.159 57.943 58.200 -0.164 0.000 1.064 345 S CB 0.012 63.041 63.200 -0.285 0.000 0.787 345 S HN 0.589 nan 8.310 nan 0.000 0.506 346 E N 3.070 123.198 120.200 -0.119 0.000 2.267 346 E HA 0.392 4.742 4.350 0.000 0.000 0.248 346 E C -0.143 176.375 176.600 -0.136 0.000 0.899 346 E CA -0.898 55.425 56.400 -0.129 0.000 0.764 346 E CB 1.524 31.177 29.700 -0.078 0.000 1.227 346 E HN 0.748 nan 8.360 nan 0.000 0.421 347 V N 1.282 121.022 119.914 -0.290 0.000 3.036 347 V HA 0.967 5.088 4.120 0.000 0.000 0.308 347 V C -0.129 175.845 176.094 -0.201 0.000 1.070 347 V CA -0.092 61.960 62.300 -0.412 0.000 1.056 347 V CB 1.283 32.183 31.823 -1.537 0.000 1.084 347 V HN 0.690 nan 8.190 nan 0.000 0.471 348 A N 2.428 125.320 122.820 0.120 0.000 2.610 348 A HA 0.962 5.282 4.320 0.000 0.000 0.291 348 A C -0.307 177.491 177.584 0.355 0.000 1.086 348 A CA -0.078 52.079 52.037 0.200 0.000 0.677 348 A CB 1.577 20.644 19.000 0.112 0.000 1.278 348 A HN 2.198 nan 8.150 nan 0.000 0.414 349 T N -1.568 113.140 114.554 0.257 0.000 2.762 349 T HA 0.799 5.150 4.350 0.000 0.000 0.301 349 T C -1.349 173.437 174.700 0.143 0.000 1.299 349 T CA -0.659 61.563 62.100 0.203 0.000 1.005 349 T CB 1.741 70.732 68.868 0.205 0.000 1.377 349 T HN 0.758 nan 8.240 nan 0.000 0.504 350 E N -0.345 119.925 120.200 0.115 0.000 2.383 350 E HA 0.689 5.039 4.350 0.000 0.000 0.275 350 E C -1.492 175.170 176.600 0.105 0.000 0.918 350 E CA -0.945 55.521 56.400 0.110 0.000 0.764 350 E CB 2.548 32.309 29.700 0.101 0.000 1.252 350 E HN 0.586 nan 8.360 nan 0.000 0.449 351 V N 2.782 122.773 119.914 0.127 0.000 2.447 351 V HA 0.456 4.576 4.120 0.000 0.000 0.292 351 V C -2.296 173.917 176.094 0.200 0.000 1.021 351 V CA -1.809 60.573 62.300 0.137 0.000 0.850 351 V CB 1.572 33.471 31.823 0.127 0.000 1.005 351 V HN 0.594 nan 8.190 nan 0.000 0.426 352 P HA 0.453 nan 4.420 nan 0.000 0.274 352 P C -1.047 176.406 177.300 0.255 0.000 1.231 352 P CA -0.004 63.180 63.100 0.140 0.000 0.790 352 P CB 1.028 32.768 31.700 0.065 0.000 0.951 353 F N -1.053 118.965 119.950 0.113 0.000 2.686 353 F HA 0.639 5.166 4.527 0.000 0.000 0.311 353 F C -1.086 174.799 175.800 0.142 0.000 1.128 353 F CA -1.355 56.725 58.000 0.134 0.000 0.946 353 F CB 1.226 40.330 39.000 0.172 0.000 1.336 353 F HN 0.021 nan 8.300 nan 0.000 0.457 354 R N 1.723 122.385 120.500 0.271 0.000 2.532 354 R HA 0.733 5.073 4.340 0.000 0.000 0.295 354 R C -1.802 174.621 176.300 0.205 0.000 0.968 354 R CA -1.048 55.127 56.100 0.124 0.000 0.916 354 R CB 2.291 32.655 30.300 0.107 0.000 1.124 354 R HN 0.830 nan 8.270 nan 0.000 0.463 355 L N 4.337 125.569 121.223 0.015 0.000 2.385 355 L HA 0.567 4.907 4.340 0.000 0.000 0.273 355 L C -0.624 176.113 176.870 -0.220 0.000 0.990 355 L CA -0.205 54.537 54.840 -0.164 0.000 0.821 355 L CB 1.524 43.243 42.059 -0.566 0.000 1.279 355 L HN 0.786 nan 8.230 nan 0.000 0.412 356 M N 0.962 120.405 119.600 -0.262 0.000 3.767 356 M HA 0.496 4.976 4.480 0.000 0.000 0.327 356 M C -1.367 174.889 176.300 -0.074 0.000 1.529 356 M CA -1.009 54.223 55.300 -0.112 0.000 0.871 356 M CB 1.660 34.307 32.600 0.079 0.000 2.008 356 M HN 0.432 nan 8.290 nan 0.000 0.485 357 H N -0.025 119.085 119.070 0.066 0.000 2.482 357 H HA 0.514 5.070 4.556 0.000 0.000 0.344 357 H C -2.515 172.628 175.328 -0.308 0.000 1.151 357 H CA -1.023 54.953 56.048 -0.120 0.000 1.300 357 H CB 0.753 30.156 29.762 -0.599 0.000 1.494 357 H HN 0.287 nan 8.280 nan 0.000 0.542 358 P HA -0.144 nan 4.420 nan 0.000 0.263 358 P C -0.364 176.764 177.300 -0.288 0.000 1.168 358 P CA 0.438 62.892 63.100 -1.076 0.000 0.759 358 P CB 0.413 31.784 31.700 -0.547 0.000 0.782 359 Q N 4.332 124.002 119.800 -0.216 0.000 2.354 359 Q HA -0.033 4.307 4.340 0.000 0.000 0.310 359 Q C -1.685 174.246 176.000 -0.115 0.000 1.104 359 Q CA -0.788 55.009 55.803 -0.011 0.000 0.968 359 Q CB -0.216 28.562 28.738 0.066 0.000 1.251 359 Q HN 0.361 nan 8.270 nan 0.000 0.411 360 P HA -0.066 nan 4.420 nan 0.000 0.267 360 P C -0.754 176.410 177.300 -0.226 0.000 1.209 360 P CA 0.222 63.127 63.100 -0.326 0.000 0.763 360 P CB 0.715 32.082 31.700 -0.554 0.000 0.816 361 E N 2.682 122.764 120.200 -0.197 0.000 2.773 361 E HA -0.018 4.332 4.350 0.000 0.000 0.302 361 E C -0.152 176.374 176.600 -0.123 0.000 1.574 361 E CA -0.004 56.317 56.400 -0.133 0.000 1.775 361 E CB -1.077 28.555 29.700 -0.113 0.000 1.413 361 E HN 0.294 nan 8.360 nan 0.000 0.471 362 D N 0.159 120.477 120.400 -0.137 0.000 3.018 362 D HA 0.124 4.764 4.640 0.000 0.000 0.331 362 D C -1.895 174.358 176.300 -0.079 0.000 1.334 362 D CA -1.375 52.559 54.000 -0.109 0.000 0.900 362 D CB 0.642 41.364 40.800 -0.129 0.000 1.059 362 D HN 0.145 nan 8.370 nan 0.000 0.498 363 P HA 0.213 nan 4.420 nan 0.000 0.249 363 P C -0.022 177.258 177.300 -0.033 0.000 1.583 363 P CA -0.130 62.945 63.100 -0.043 0.000 0.988 363 P CB 0.559 32.237 31.700 -0.037 0.000 1.530 364 D N -1.578 118.800 120.400 -0.036 0.000 2.911 364 D HA -0.150 4.490 4.640 0.000 0.000 0.199 364 D C 0.871 177.153 176.300 -0.030 0.000 1.041 364 D CA 1.916 55.899 54.000 -0.029 0.000 1.013 364 D CB -1.828 38.960 40.800 -0.021 0.000 1.093 364 D HN 0.133 nan 8.370 nan 0.000 0.431 365 T N -0.918 113.615 114.554 -0.034 0.000 2.942 365 T HA 0.255 4.605 4.350 0.000 0.000 0.265 365 T C 1.027 175.705 174.700 -0.038 0.000 1.062 365 T CA 0.928 63.009 62.100 -0.032 0.000 1.139 365 T CB -0.060 68.789 68.868 -0.032 0.000 0.883 365 T HN 0.530 nan 8.240 nan 0.000 0.468 366 A N 2.508 125.301 122.820 -0.046 0.000 2.410 366 A HA 0.295 4.616 4.320 0.000 0.000 0.292 366 A C 0.280 177.834 177.584 -0.050 0.000 1.232 366 A CA -0.200 51.805 52.037 -0.053 0.000 0.893 366 A CB 0.035 18.995 19.000 -0.065 0.000 1.131 366 A HN 0.156 nan 8.150 nan 0.000 0.530 367 K N 3.022 123.393 120.400 -0.048 0.000 2.291 367 K HA 0.383 4.703 4.320 0.000 0.000 0.242 367 K C 0.511 177.078 176.600 -0.055 0.000 1.098 367 K CA -0.006 56.254 56.287 -0.045 0.000 1.036 367 K CB 1.018 33.495 32.500 -0.038 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 4.320 4.320 0.000 0.000 0.244 368 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 368 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 368 A HN 0.000 nan 8.150 nan 0.000 0.486