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_D 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 EDP 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 0.000 176.208 176.300 -0.154 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.054 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 K N 1.787 122.009 120.400 -0.297 0.000 2.144 2 K HA 0.744 5.063 4.320 -0.001 0.000 0.270 2 K C -0.396 176.061 176.600 -0.238 0.000 1.005 2 K CA 0.105 56.083 56.287 -0.516 0.000 0.932 2 K CB 1.495 33.571 32.500 -0.707 0.000 1.021 2 K HN 0.218 nan 8.250 nan 0.000 0.462 3 A N 2.919 125.635 122.820 -0.172 0.000 2.340 3 A HA 0.354 4.673 4.320 -0.001 0.000 0.268 3 A C -0.240 177.300 177.584 -0.073 0.000 1.100 3 A CA -0.488 51.504 52.037 -0.076 0.000 0.803 3 A CB 0.121 19.103 19.000 -0.031 0.000 1.043 3 A HN 0.947 nan 8.150 nan 0.000 0.488 4 N N 0.056 118.753 118.700 -0.005 0.000 3.834 4 N HA -0.058 4.681 4.740 -0.001 0.000 0.110 4 N C -1.439 174.201 175.510 0.217 0.000 0.844 4 N CA -0.224 52.856 53.050 0.049 0.000 3.229 4 N CB -0.403 38.003 38.487 -0.134 0.000 1.247 4 N HN 0.777 nan 8.380 nan 0.000 0.810 5 K N 1.135 121.614 120.400 0.132 0.000 2.356 5 K HA -0.122 4.197 4.320 -0.001 0.000 0.252 5 K C -2.108 174.581 176.600 0.149 0.000 1.187 5 K CA -0.057 56.304 56.287 0.124 0.000 1.227 5 K CB -0.175 32.363 32.500 0.063 0.000 0.758 5 K HN 0.232 nan 8.250 nan 0.000 0.510 6 P HA 0.164 nan 4.420 nan 0.000 0.286 6 P C -1.019 176.258 177.300 -0.037 0.000 1.293 6 P CA -0.565 62.515 63.100 -0.034 0.000 0.770 6 P CB 0.734 32.347 31.700 -0.146 0.000 1.206 7 A N -0.608 122.147 122.820 -0.108 0.000 2.518 7 A HA 0.550 4.869 4.320 -0.001 0.000 0.295 7 A C -2.929 174.565 177.584 -0.151 0.000 1.052 7 A CA -1.007 50.987 52.037 -0.071 0.000 0.824 7 A CB 0.576 19.575 19.000 -0.002 0.000 1.325 7 A HN 0.345 nan 8.150 nan 0.000 0.394 8 P HA 0.470 nan 4.420 nan 0.000 0.278 8 P C -0.302 176.912 177.300 -0.144 0.000 1.238 8 P CA -0.043 62.967 63.100 -0.151 0.000 0.794 8 P CB 1.490 33.134 31.700 -0.094 0.000 0.955 9 N N -0.171 118.429 118.700 -0.166 0.000 2.228 9 N HA -0.032 4.708 4.740 -0.001 0.000 0.299 9 N C 0.955 176.480 175.510 0.025 0.000 0.829 9 N CA 0.409 53.412 53.050 -0.079 0.000 0.772 9 N CB 0.521 38.935 38.487 -0.122 0.000 2.041 9 N HN 0.648 nan 8.380 nan 0.000 1.019 10 H N -1.324 117.692 119.070 -0.090 0.000 1.775 10 H HA 0.461 5.016 4.556 -0.001 0.000 0.164 10 H C -0.270 174.987 175.328 -0.118 0.000 0.968 10 H CA 0.339 56.336 56.048 -0.086 0.000 1.007 10 H CB 2.204 31.919 29.762 -0.079 0.000 0.967 10 H HN -0.139 nan 8.280 nan 0.000 0.327 11 V N 2.183 121.781 119.914 -0.527 0.000 3.384 11 V HA 0.198 4.317 4.120 -0.001 0.000 0.242 11 V C -1.286 174.360 176.094 -0.746 0.000 1.285 11 V CA -0.380 61.625 62.300 -0.493 0.000 0.991 11 V CB 1.629 33.275 31.823 -0.295 0.000 1.021 11 V HN 0.282 nan 8.190 nan 0.000 0.491 12 I N 4.604 124.760 120.570 -0.689 0.000 2.465 12 I HA 0.588 4.757 4.170 -0.001 0.000 0.291 12 I C -0.779 175.057 176.117 -0.469 0.000 1.014 12 I CA -0.605 60.366 61.300 -0.549 0.000 1.093 12 I CB 2.186 40.025 38.000 -0.268 0.000 1.267 12 I HN 0.368 nan 8.210 nan 0.000 0.431 13 F N 5.021 125.011 119.950 0.067 0.000 2.394 13 F HA 0.476 5.002 4.527 -0.001 0.000 0.340 13 F C 0.395 176.236 175.800 0.067 0.000 1.105 13 F CA -0.608 57.430 58.000 0.064 0.000 1.124 13 F CB 0.938 39.968 39.000 0.050 0.000 1.145 13 F HN 0.342 nan 8.300 nan 0.000 0.505 14 K N 1.685 122.177 120.400 0.153 0.000 2.385 14 K HA 0.747 5.066 4.320 -0.001 0.000 0.248 14 K C -1.469 175.077 176.600 -0.091 0.000 0.955 14 K CA -1.194 55.022 56.287 -0.118 0.000 0.816 14 K CB 2.824 35.181 32.500 -0.238 0.000 1.250 14 K HN 0.524 nan 8.250 nan 0.000 0.434 15 K N 2.774 123.065 120.400 -0.181 0.000 2.588 15 K HA 0.319 4.638 4.320 -0.001 0.000 0.250 15 K C -1.503 175.029 176.600 -0.115 0.000 0.972 15 K CA -0.519 55.712 56.287 -0.093 0.000 0.821 15 K CB 1.413 33.892 32.500 -0.034 0.000 1.249 15 K HN 0.702 nan 8.250 nan 0.000 0.442 16 I N 2.357 122.882 120.570 -0.076 0.000 2.428 16 I HA 0.176 4.345 4.170 -0.001 0.000 0.296 16 I C 0.852 176.953 176.117 -0.027 0.000 0.985 16 I CA -0.384 60.882 61.300 -0.056 0.000 1.260 16 I CB 1.771 39.750 38.000 -0.035 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 -0.019 0.000 2.600 17 S HA 0.214 4.684 4.470 -0.001 0.000 0.265 17 S C 1.195 175.794 174.600 -0.002 0.000 1.325 17 S CA -0.552 57.646 58.200 -0.003 0.000 1.002 17 S CB 1.111 64.314 63.200 0.005 0.000 0.921 17 S HN 0.763 nan 8.310 nan 0.000 0.554 18 R N 0.538 121.040 120.500 0.004 0.000 2.096 18 R HA -0.171 4.168 4.340 -0.001 0.000 0.235 18 R C 1.217 177.518 176.300 0.002 0.000 1.127 18 R CA 2.030 58.132 56.100 0.003 0.000 0.968 18 R CB -0.934 29.369 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 -0.150 4.489 4.640 -0.001 0.000 0.208 19 D C 0.447 176.742 176.300 -0.008 0.000 0.977 19 D CA 1.094 55.094 54.000 -0.000 0.000 0.871 19 D CB 0.181 40.984 40.800 0.005 0.000 0.925 19 D HN 0.175 nan 8.370 nan 0.000 0.485 20 K N -1.734 118.662 120.400 -0.008 0.000 3.529 20 K HA -0.212 4.107 4.320 -0.001 0.000 0.313 20 K C 1.392 177.982 176.600 -0.015 0.000 1.316 20 K CA 0.997 57.279 56.287 -0.009 0.000 0.988 20 K CB -2.180 30.317 32.500 -0.005 0.000 1.252 20 K HN 0.376 nan 8.250 nan 0.000 0.438 21 S N -0.118 115.567 115.700 -0.026 0.000 2.395 21 S HA 0.052 4.521 4.470 -0.001 0.000 0.225 21 S C 1.172 175.735 174.600 -0.061 0.000 1.027 21 S CA 0.644 58.814 58.200 -0.050 0.000 0.965 21 S CB -0.117 63.045 63.200 -0.063 0.000 0.812 21 S HN 0.351 nan 8.310 nan 0.000 0.482 22 V N -0.596 119.292 119.914 -0.044 0.000 2.656 22 V HA 0.815 4.934 4.120 -0.001 0.000 0.307 22 V C -1.089 174.988 176.094 -0.028 0.000 1.051 22 V CA -0.496 61.780 62.300 -0.040 0.000 0.893 22 V CB 1.780 33.570 31.823 -0.056 0.000 0.999 22 V HN 0.153 nan 8.190 nan 0.000 0.426 23 T N 6.233 120.778 114.554 -0.016 0.000 2.881 23 T HA 0.654 5.003 4.350 -0.001 0.000 0.290 23 T C -0.661 173.961 174.700 -0.130 0.000 1.000 23 T CA -0.119 61.920 62.100 -0.100 0.000 0.978 23 T CB 1.595 70.400 68.868 -0.104 0.000 0.997 23 T HN 0.944 nan 8.240 nan 0.000 0.443 24 I N 2.995 123.437 120.570 -0.214 0.000 2.441 24 I HA 0.604 4.773 4.170 -0.001 0.000 0.295 24 I C -1.622 174.353 176.117 -0.236 0.000 0.994 24 I CA -0.813 60.440 61.300 -0.079 0.000 1.144 24 I CB 0.893 38.905 38.000 0.020 0.000 1.314 24 I HN 0.598 nan 8.210 nan 0.000 0.445 25 Y N 6.829 127.258 120.300 0.215 0.000 2.376 25 Y HA 0.675 5.224 4.550 -0.001 0.000 0.340 25 Y C -0.893 175.139 175.900 0.219 0.000 0.965 25 Y CA -0.808 57.397 58.100 0.175 0.000 1.078 25 Y CB 1.737 40.257 38.460 0.101 0.000 1.193 25 Y HN 0.356 nan 8.280 nan 0.000 0.452 26 L N 1.319 122.766 121.223 0.373 0.000 2.386 26 L HA 0.566 4.906 4.340 -0.001 0.000 0.271 26 L C 1.161 178.238 176.870 0.344 0.000 0.993 26 L CA -0.025 55.037 54.840 0.370 0.000 0.819 26 L CB 2.245 44.559 42.059 0.426 0.000 1.294 26 L HN 0.839 nan 8.230 nan 0.000 0.414 27 G N 2.378 111.340 108.800 0.271 0.000 2.442 27 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.219 27 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.219 27 G C 0.199 175.253 174.900 0.257 0.000 1.141 27 G CA 1.095 46.317 45.100 0.203 0.000 0.763 27 G HN 0.628 nan 8.290 nan 0.000 0.554 28 K N -2.513 118.082 120.400 0.325 0.000 2.507 28 K HA 0.564 4.883 4.320 -0.001 0.000 0.284 28 K C 0.239 176.909 176.600 0.115 0.000 1.038 28 K CA -0.954 55.531 56.287 0.331 0.000 0.903 28 K CB 0.882 33.331 32.500 -0.085 0.000 1.531 28 K HN 0.032 nan 8.250 nan 0.000 0.430 29 R N -0.531 119.878 120.500 -0.152 0.000 2.373 29 R HA 0.272 4.612 4.340 -0.001 0.000 0.221 29 R C -0.840 175.460 176.300 -0.000 0.000 0.893 29 R CA -0.253 55.781 56.100 -0.111 0.000 1.049 29 R CB 0.122 30.169 30.300 -0.421 0.000 1.119 29 R HN 0.399 nan 8.270 nan 0.000 0.535 30 D N 0.897 121.200 120.400 -0.161 0.000 2.425 30 D HA 0.258 4.897 4.640 -0.001 0.000 0.240 30 D C -1.432 174.702 176.300 -0.276 0.000 1.080 30 D CA -0.357 53.577 54.000 -0.109 0.000 0.836 30 D CB 1.058 41.788 40.800 -0.118 0.000 1.125 30 D HN -0.005 nan 8.370 nan 0.000 0.525 31 Y N 1.254 121.515 120.300 -0.066 0.000 2.331 31 Y HA 0.414 4.964 4.550 -0.001 0.000 0.338 31 Y C 0.677 176.504 175.900 -0.120 0.000 0.992 31 Y CA -0.960 57.097 58.100 -0.071 0.000 1.121 31 Y CB 0.873 39.306 38.460 -0.045 0.000 1.184 31 Y HN 0.228 nan 8.280 nan 0.000 0.469 32 I N 3.609 124.202 120.570 0.038 0.000 2.692 32 I HA -0.000 4.169 4.170 -0.001 0.000 0.284 32 I C 0.044 176.204 176.117 0.071 0.000 1.159 32 I CA 0.762 62.124 61.300 0.104 0.000 1.423 32 I CB 0.341 38.333 38.000 -0.013 0.000 1.380 32 I HN 0.552 nan 8.210 nan 0.000 0.580 33 D N 5.529 126.002 120.400 0.121 0.000 2.358 33 D HA 0.199 4.839 4.640 -0.001 0.000 0.253 33 D C -1.029 175.325 176.300 0.089 0.000 1.288 33 D CA -0.655 53.329 54.000 -0.026 0.000 0.950 33 D CB 0.437 41.161 40.800 -0.126 0.000 1.197 33 D HN 0.564 nan 8.370 nan 0.000 0.550 34 H N 1.954 121.049 119.070 0.042 0.000 2.683 34 H HA 0.376 4.932 4.556 -0.001 0.000 0.270 34 H C 1.900 177.251 175.328 0.039 0.000 1.201 34 H CA -0.572 55.515 56.048 0.065 0.000 1.277 34 H CB 1.194 30.991 29.762 0.058 0.000 1.400 34 H HN 0.020 nan 8.280 nan 0.000 0.504 35 V N 1.449 121.372 119.914 0.015 0.000 2.536 35 V HA -0.547 3.572 4.120 -0.001 0.000 0.210 35 V C 1.944 178.001 176.094 -0.061 0.000 1.085 35 V CA 2.759 65.053 62.300 -0.009 0.000 1.055 35 V CB -0.689 31.163 31.823 0.047 0.000 1.095 35 V HN 0.948 nan 8.190 nan 0.000 0.475 36 E N 1.577 121.745 120.200 -0.053 0.000 2.072 36 E HA -0.064 4.285 4.350 -0.001 0.000 0.190 36 E C 1.364 177.873 176.600 -0.152 0.000 0.982 36 E CA 1.175 57.545 56.400 -0.050 0.000 0.803 36 E CB -0.131 29.599 29.700 0.050 0.000 0.755 36 E HN 0.825 nan 8.360 nan 0.000 0.453 37 R N -0.204 120.043 120.500 -0.422 0.000 2.817 37 R HA 0.612 4.951 4.340 -0.001 0.000 0.268 37 R C -1.385 174.584 176.300 -0.551 0.000 1.027 37 R CA -0.790 55.073 56.100 -0.396 0.000 0.928 37 R CB 2.546 32.728 30.300 -0.197 0.000 1.228 37 R HN 0.057 nan 8.270 nan 0.000 0.469 38 V N 0.564 120.331 119.914 -0.245 0.000 2.655 38 V HA 0.226 4.346 4.120 -0.001 0.000 0.301 38 V C -0.597 175.508 176.094 0.018 0.000 1.082 38 V CA -0.636 61.561 62.300 -0.171 0.000 0.899 38 V CB 1.841 33.520 31.823 -0.239 0.000 1.014 38 V HN 0.719 nan 8.190 nan 0.000 0.429 39 E N 8.060 128.313 120.200 0.088 0.000 2.820 39 E HA 0.047 4.397 4.350 -0.001 0.000 0.251 39 E C -2.229 174.579 176.600 0.345 0.000 0.944 39 E CA -0.533 56.000 56.400 0.221 0.000 0.955 39 E CB 0.638 30.501 29.700 0.272 0.000 0.904 39 E HN 0.619 nan 8.360 nan 0.000 0.513 40 P HA 0.035 nan 4.420 nan 0.000 0.277 40 P C -0.589 176.792 177.300 0.135 0.000 1.240 40 P CA -0.271 62.941 63.100 0.186 0.000 0.798 40 P CB 0.871 32.628 31.700 0.095 0.000 0.979 41 V N 3.768 123.632 119.914 -0.084 0.000 2.322 41 V HA 0.115 4.234 4.120 -0.001 0.000 0.258 41 V C 0.611 176.674 176.094 -0.052 0.000 1.074 41 V CA -0.102 62.088 62.300 -0.183 0.000 0.909 41 V CB -0.311 31.285 31.823 -0.379 0.000 1.090 41 V HN 0.634 nan 8.190 nan 0.000 0.486 42 D N 3.471 123.851 120.400 -0.033 0.000 2.198 42 D HA 0.783 5.422 4.640 -0.001 0.000 0.247 42 D C 0.143 176.204 176.300 -0.399 0.000 1.010 42 D CA -0.331 53.514 54.000 -0.258 0.000 0.880 42 D CB 2.681 43.409 40.800 -0.119 0.000 1.209 42 D HN 0.551 nan 8.370 nan 0.000 0.451 43 G N -0.657 107.589 108.800 -0.924 0.000 2.427 43 G HA2 0.530 4.489 3.960 -0.001 0.000 0.306 43 G HA3 0.530 4.489 3.960 -0.001 0.000 0.306 43 G C -1.255 173.282 174.900 -0.606 0.000 1.280 43 G CA -0.223 44.499 45.100 -0.629 0.000 0.837 43 G HN 1.060 nan 8.290 nan 0.000 0.482 44 V N -3.045 116.911 119.914 0.070 0.000 3.130 44 V HA 0.922 5.041 4.120 -0.001 0.000 0.310 44 V C -0.888 175.545 176.094 0.565 0.000 1.158 44 V CA -1.100 61.395 62.300 0.325 0.000 1.029 44 V CB 1.554 33.470 31.823 0.155 0.000 1.057 44 V HN 1.019 nan 8.190 nan 0.000 0.436 45 V N 2.936 123.139 119.914 0.482 0.000 2.531 45 V HA 0.449 4.568 4.120 -0.001 0.000 0.301 45 V C -0.365 175.944 176.094 0.358 0.000 1.034 45 V CA -0.504 62.021 62.300 0.375 0.000 0.865 45 V CB 1.707 33.666 31.823 0.227 0.000 0.995 45 V HN 0.882 nan 8.190 nan 0.000 0.424 46 L N 6.464 127.891 121.223 0.339 0.000 2.255 46 L HA 0.573 4.912 4.340 -0.001 0.000 0.289 46 L C -0.188 176.783 176.870 0.169 0.000 1.046 46 L CA -0.203 54.804 54.840 0.279 0.000 0.816 46 L CB 1.499 43.778 42.059 0.367 0.000 1.197 46 L HN 0.684 nan 8.230 nan 0.000 0.427 47 V N 1.320 121.334 119.914 0.166 0.000 2.850 47 V HA 0.519 4.639 4.120 -0.001 0.000 0.315 47 V C -0.403 175.699 176.094 0.013 0.000 1.064 47 V CA -0.923 61.384 62.300 0.011 0.000 0.979 47 V CB 2.114 33.830 31.823 -0.178 0.000 1.039 47 V HN 0.634 nan 8.190 nan 0.000 0.452 48 D N 3.079 123.441 120.400 -0.063 0.000 2.443 48 D HA 0.434 5.073 4.640 -0.001 0.000 0.221 48 D C -1.638 174.632 176.300 -0.050 0.000 1.097 48 D CA -1.974 52.008 54.000 -0.031 0.000 0.865 48 D CB 1.756 42.537 40.800 -0.033 0.000 1.034 48 D HN 0.304 nan 8.370 nan 0.000 0.511 49 P HA -0.288 nan 4.420 nan 0.000 0.227 49 P C 1.096 178.412 177.300 0.026 0.000 1.141 49 P CA 1.931 65.066 63.100 0.058 0.000 0.964 49 P CB 0.194 31.941 31.700 0.078 0.000 0.784 50 E N -0.945 119.259 120.200 0.006 0.000 2.170 50 E HA -0.043 4.307 4.350 -0.001 0.000 0.191 50 E C 2.266 178.847 176.600 -0.032 0.000 0.981 50 E CA 0.750 57.149 56.400 -0.002 0.000 0.830 50 E CB -1.037 28.663 29.700 0.000 0.000 0.775 50 E HN 0.265 nan 8.360 nan 0.000 0.470 51 L N 1.663 122.855 121.223 -0.053 0.000 2.083 51 L HA -0.099 4.241 4.340 -0.001 0.000 0.209 51 L C 2.407 179.210 176.870 -0.111 0.000 1.083 51 L CA 1.285 56.081 54.840 -0.073 0.000 0.752 51 L CB -0.284 41.735 42.059 -0.067 0.000 0.899 51 L HN 0.112 nan 8.230 nan 0.000 0.433 52 V N -3.819 115.986 119.914 -0.182 0.000 3.596 52 V HA 0.107 4.226 4.120 -0.001 0.000 0.289 52 V C 0.908 176.912 176.094 -0.150 0.000 1.336 52 V CA -0.355 61.762 62.300 -0.305 0.000 1.137 52 V CB -0.639 30.716 31.823 -0.781 0.000 0.966 52 V HN 0.160 nan 8.190 nan 0.000 0.428 53 K N 1.351 121.729 120.400 -0.035 0.000 2.412 53 K HA 0.440 4.759 4.320 -0.001 0.000 0.281 53 K C 1.391 178.028 176.600 0.061 0.000 1.027 53 K CA 1.051 57.375 56.287 0.062 0.000 0.989 53 K CB 0.364 32.888 32.500 0.040 0.000 0.935 53 K HN 0.590 nan 8.250 nan 0.000 0.475 54 G N 3.131 111.993 108.800 0.104 0.000 2.253 54 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.251 54 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.251 54 G C -0.261 174.707 174.900 0.114 0.000 0.998 54 G CA 0.776 45.927 45.100 0.086 0.000 0.621 54 G HN 0.643 nan 8.290 nan 0.000 0.524 55 K N 0.377 120.856 120.400 0.132 0.000 2.306 55 K HA 0.788 5.107 4.320 -0.001 0.000 0.236 55 K C -0.082 176.628 176.600 0.184 0.000 1.013 55 K CA -1.064 55.313 56.287 0.149 0.000 0.857 55 K CB 1.656 34.246 32.500 0.151 0.000 1.214 55 K HN 0.466 nan 8.250 nan 0.000 0.449 56 R N 0.161 120.738 120.500 0.129 0.000 2.778 56 R HA 0.630 4.969 4.340 -0.001 0.000 0.277 56 R C -0.697 175.498 176.300 -0.175 0.000 0.977 56 R CA -1.146 54.972 56.100 0.030 0.000 0.950 56 R CB 1.523 31.741 30.300 -0.136 0.000 1.165 56 R HN 0.293 nan 8.270 nan 0.000 0.474 57 V N 1.827 121.535 119.914 -0.343 0.000 2.628 57 V HA 0.503 4.622 4.120 -0.001 0.000 0.306 57 V C -1.083 174.547 176.094 -0.774 0.000 1.045 57 V CA -0.742 61.297 62.300 -0.435 0.000 0.905 57 V CB 1.246 32.901 31.823 -0.280 0.000 0.997 57 V HN 0.626 nan 8.190 nan 0.000 0.436 58 Y N 1.528 121.451 120.300 -0.628 0.000 2.634 58 Y HA 0.826 5.375 4.550 -0.001 0.000 0.340 58 Y C -0.316 175.209 175.900 -0.625 0.000 1.058 58 Y CA -1.172 56.543 58.100 -0.640 0.000 1.081 58 Y CB 2.239 40.230 38.460 -0.783 0.000 1.295 58 Y HN 0.335 nan 8.280 nan 0.000 0.487 59 V N 1.090 120.861 119.914 -0.238 0.000 2.686 59 V HA 0.705 4.825 4.120 -0.001 0.000 0.306 59 V C -0.904 175.112 176.094 -0.131 0.000 1.065 59 V CA -0.911 61.220 62.300 -0.282 0.000 0.894 59 V CB 1.603 33.002 31.823 -0.707 0.000 1.004 59 V HN 0.808 nan 8.190 nan 0.000 0.424 60 S N 4.219 119.894 115.700 -0.042 0.000 2.548 60 S HA 0.877 5.346 4.470 -0.001 0.000 0.286 60 S C -1.325 173.198 174.600 -0.128 0.000 1.098 60 S CA -0.769 57.359 58.200 -0.119 0.000 0.930 60 S CB 2.242 65.433 63.200 -0.014 0.000 1.070 60 S HN 0.727 nan 8.310 nan 0.000 0.480 61 L N 2.265 123.344 121.223 -0.239 0.000 2.313 61 L HA 0.798 5.137 4.340 -0.001 0.000 0.283 61 L C -0.869 175.946 176.870 -0.092 0.000 1.013 61 L CA 0.260 55.028 54.840 -0.120 0.000 0.816 61 L CB 1.515 43.484 42.059 -0.149 0.000 1.236 61 L HN 1.026 nan 8.230 nan 0.000 0.419 62 T N 2.326 116.932 114.554 0.086 0.000 2.991 62 T HA 0.347 4.697 4.350 -0.001 0.000 0.303 62 T C -0.982 173.817 174.700 0.165 0.000 1.015 62 T CA -0.530 61.660 62.100 0.150 0.000 1.007 62 T CB 1.096 70.071 68.868 0.179 0.000 1.034 62 T HN 0.698 nan 8.240 nan 0.000 0.446 63 C N 3.403 122.813 119.300 0.183 0.000 2.303 63 C HA 0.906 5.366 4.460 -0.001 0.000 0.326 63 C C 0.031 175.015 174.990 -0.011 0.000 1.285 63 C CA -0.020 58.985 59.018 -0.021 0.000 1.675 63 C CB -1.274 26.510 27.740 0.074 0.000 2.289 63 C HN 1.165 nan 8.230 nan 0.000 0.512 64 A N 5.195 127.957 122.820 -0.096 0.000 2.455 64 A HA 0.714 5.034 4.320 -0.001 0.000 0.300 64 A C -1.212 176.378 177.584 0.010 0.000 1.040 64 A CA -0.425 51.599 52.037 -0.021 0.000 0.697 64 A CB 0.892 19.865 19.000 -0.045 0.000 1.265 64 A HN 1.056 nan 8.150 nan 0.000 0.407 65 F N 3.033 122.949 119.950 -0.057 0.000 2.410 65 F HA 0.689 5.216 4.527 -0.001 0.000 0.349 65 F C 0.398 176.196 175.800 -0.002 0.000 1.117 65 F CA -0.257 57.748 58.000 0.008 0.000 1.104 65 F CB 0.867 39.928 39.000 0.101 0.000 1.122 65 F HN 0.620 nan 8.300 nan 0.000 0.483 66 R N 4.689 124.765 120.500 -0.706 0.000 2.832 66 R HA 0.495 4.834 4.340 -0.001 0.000 0.271 66 R C -2.045 173.848 176.300 -0.678 0.000 0.996 66 R CA -1.219 54.556 56.100 -0.541 0.000 0.977 66 R CB 2.373 32.488 30.300 -0.309 0.000 1.168 66 R HN 0.741 nan 8.270 nan 0.000 0.482 67 Y N -0.680 119.363 120.300 -0.428 0.000 2.313 67 Y HA 0.323 4.872 4.550 -0.001 0.000 0.320 67 Y C 0.259 176.050 175.900 -0.180 0.000 1.171 67 Y CA 0.638 58.579 58.100 -0.265 0.000 1.093 67 Y CB 1.326 39.733 38.460 -0.089 0.000 1.224 67 Y HN 0.890 nan 8.280 nan 0.000 0.421 68 G N 3.633 112.306 108.800 -0.212 0.000 3.211 68 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.206 68 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.206 68 G C -0.277 174.567 174.900 -0.094 0.000 1.418 68 G CA -0.198 44.850 45.100 -0.085 0.000 0.958 68 G HN 0.777 nan 8.290 nan 0.000 0.567 69 Q N 1.464 121.210 119.800 -0.091 0.000 2.568 69 Q HA 0.161 4.500 4.340 -0.001 0.000 0.367 69 Q C 0.456 176.405 176.000 -0.085 0.000 1.138 69 Q CA 1.521 57.274 55.803 -0.083 0.000 1.109 69 Q CB 0.133 28.815 28.738 -0.094 0.000 1.138 69 Q HN 1.306 nan 8.270 nan 0.000 0.419 70 E N 0.437 120.599 120.200 -0.064 0.000 2.260 70 E HA -0.200 4.149 4.350 -0.001 0.000 0.204 70 E C -1.722 174.841 176.600 -0.062 0.000 1.319 70 E CA 0.953 57.318 56.400 -0.059 0.000 0.679 70 E CB -0.830 28.831 29.700 -0.066 0.000 1.158 70 E HN 0.659 nan 8.360 nan 0.000 0.376 71 D N 1.115 121.486 120.400 -0.048 0.000 2.836 71 D HA 0.270 4.909 4.640 -0.001 0.000 0.215 71 D C -0.413 175.874 176.300 -0.021 0.000 1.255 71 D CA -0.527 53.447 54.000 -0.043 0.000 0.822 71 D CB 0.966 41.731 40.800 -0.058 0.000 1.656 71 D HN 0.221 nan 8.370 nan 0.000 0.511 72 I N 2.410 122.972 120.570 -0.014 0.000 2.357 72 I HA 0.056 4.226 4.170 -0.001 0.000 0.300 72 I C 0.047 176.168 176.117 0.007 0.000 1.159 72 I CA 0.294 61.592 61.300 -0.004 0.000 1.339 72 I CB 0.126 38.125 38.000 -0.002 0.000 1.458 72 I HN 0.059 nan 8.210 nan 0.000 0.577 73 D N 5.135 125.543 120.400 0.012 0.000 2.344 73 D HA 0.082 4.721 4.640 -0.001 0.000 0.239 73 D C 0.808 177.123 176.300 0.025 0.000 1.064 73 D CA -0.305 53.711 54.000 0.027 0.000 0.829 73 D CB 2.464 43.287 40.800 0.040 0.000 1.129 73 D HN 0.236 nan 8.370 nan 0.000 0.506 74 V N 4.874 124.804 119.914 0.028 0.000 2.453 74 V HA -0.120 3.999 4.120 -0.001 0.000 0.252 74 V C 1.042 177.151 176.094 0.025 0.000 1.068 74 V CA 1.506 63.820 62.300 0.023 0.000 1.070 74 V CB -0.185 31.652 31.823 0.024 0.000 0.664 74 V HN 0.621 nan 8.190 nan 0.000 0.461 75 M N 0.780 120.400 119.600 0.034 0.000 2.952 75 M HA 0.368 4.847 4.480 -0.001 0.000 0.259 75 M C 0.532 176.857 176.300 0.041 0.000 1.306 75 M CA 0.304 55.625 55.300 0.035 0.000 0.626 75 M CB 0.019 32.642 32.600 0.039 0.000 1.423 75 M HN 0.432 nan 8.290 nan 0.000 0.459 76 G N 2.663 111.482 108.800 0.031 0.000 2.629 76 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.334 76 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.334 76 G C -0.550 174.375 174.900 0.043 0.000 0.208 76 G CA 0.146 45.263 45.100 0.029 0.000 1.166 76 G HN 0.590 nan 8.290 nan 0.000 0.475 77 L N 3.045 124.307 121.223 0.065 0.000 2.264 77 L HA 0.647 4.986 4.340 -0.001 0.000 0.287 77 L C 0.426 177.328 176.870 0.054 0.000 1.039 77 L CA -0.264 54.632 54.840 0.093 0.000 0.829 77 L CB 1.497 43.661 42.059 0.175 0.000 1.211 77 L HN 0.555 nan 8.230 nan 0.000 0.427 78 S N 4.719 120.419 115.700 0.001 0.000 2.568 78 S HA 0.827 5.297 4.470 -0.001 0.000 0.293 78 S C -1.122 173.437 174.600 -0.069 0.000 1.089 78 S CA -0.538 57.638 58.200 -0.041 0.000 0.945 78 S CB 1.512 64.689 63.200 -0.039 0.000 1.077 78 S HN 0.385 nan 8.310 nan 0.000 0.485 79 F N 2.657 122.430 119.950 -0.296 0.000 2.605 79 F HA 0.595 5.121 4.527 -0.001 0.000 0.320 79 F C -0.898 174.820 175.800 -0.137 0.000 1.159 79 F CA -0.518 57.311 58.000 -0.286 0.000 0.999 79 F CB 1.427 40.035 39.000 -0.653 0.000 1.258 79 F HN 0.851 nan 8.300 nan 0.000 0.464 80 R N 5.541 125.541 120.500 -0.834 0.000 2.740 80 R HA 0.635 4.974 4.340 -0.001 0.000 0.282 80 R C -1.500 174.275 176.300 -0.875 0.000 0.969 80 R CA -0.859 54.852 56.100 -0.649 0.000 0.918 80 R CB 1.873 31.969 30.300 -0.341 0.000 1.175 80 R HN 0.854 nan 8.270 nan 0.000 0.464 81 R N 3.225 123.475 120.500 -0.417 0.000 2.518 81 R HA 0.184 4.523 4.340 -0.001 0.000 0.296 81 R C -1.534 174.758 176.300 -0.014 0.000 1.080 81 R CA -0.544 55.441 56.100 -0.192 0.000 0.922 81 R CB 1.340 31.682 30.300 0.069 0.000 1.184 81 R HN 0.727 nan 8.270 nan 0.000 0.445 82 D N 5.636 126.020 120.400 -0.026 0.000 2.343 82 D HA 0.105 4.745 4.640 -0.001 0.000 0.255 82 D C 1.170 177.528 176.300 0.097 0.000 1.187 82 D CA 0.009 54.026 54.000 0.029 0.000 0.875 82 D CB 1.535 42.334 40.800 -0.001 0.000 1.136 82 D HN 0.489 nan 8.370 nan 0.000 0.469 83 L N 2.135 123.451 121.223 0.155 0.000 2.616 83 L HA 0.191 4.530 4.340 -0.001 0.000 0.229 83 L C -0.115 176.995 176.870 0.401 0.000 1.110 83 L CA -0.104 54.873 54.840 0.229 0.000 0.884 83 L CB 0.116 42.305 42.059 0.217 0.000 1.115 83 L HN 0.372 nan 8.230 nan 0.000 0.481 84 Y N -0.051 120.370 120.300 0.202 0.000 2.527 84 Y HA 0.444 4.993 4.550 -0.001 0.000 0.328 84 Y C -2.221 173.827 175.900 0.246 0.000 1.216 84 Y CA -1.829 56.419 58.100 0.246 0.000 1.152 84 Y CB 1.262 39.877 38.460 0.259 0.000 1.342 84 Y HN -0.114 nan 8.280 nan 0.000 0.465 85 F N 4.976 124.456 119.950 -0.783 0.000 2.588 85 F HA 0.692 5.218 4.527 -0.001 0.000 0.314 85 F C -1.681 173.683 175.800 -0.727 0.000 1.134 85 F CA -0.167 57.472 58.000 -0.601 0.000 0.961 85 F CB 1.775 40.618 39.000 -0.262 0.000 1.239 85 F HN 0.515 nan 8.300 nan 0.000 0.448 86 S N 5.888 120.729 115.700 -1.431 0.000 2.572 86 S HA 0.501 4.970 4.470 -0.001 0.000 0.274 86 S C -1.946 172.118 174.600 -0.892 0.000 1.150 86 S CA -0.424 57.222 58.200 -0.923 0.000 0.944 86 S CB 1.679 64.608 63.200 -0.452 0.000 1.071 86 S HN 0.919 nan 8.310 nan 0.000 0.479 87 Q N 2.686 122.141 119.800 -0.576 0.000 2.397 87 Q HA 0.751 5.090 4.340 -0.001 0.000 0.275 87 Q C -1.409 174.551 176.000 -0.068 0.000 1.090 87 Q CA -0.880 54.752 55.803 -0.284 0.000 0.809 87 Q CB 2.133 30.803 28.738 -0.114 0.000 1.362 87 Q HN 0.829 nan 8.270 nan 0.000 0.431 88 V N -0.152 119.764 119.914 0.003 0.000 3.007 88 V HA 0.525 4.644 4.120 -0.001 0.000 0.311 88 V C -1.197 174.971 176.094 0.123 0.000 1.120 88 V CA -0.944 61.395 62.300 0.065 0.000 0.980 88 V CB 1.834 33.685 31.823 0.047 0.000 1.033 88 V HN 0.903 nan 8.190 nan 0.000 0.429 89 Q N 1.836 121.697 119.800 0.101 0.000 2.294 89 Q HA 0.511 4.851 4.340 -0.001 0.000 0.257 89 Q C -0.237 175.668 176.000 -0.158 0.000 0.955 89 Q CA -0.123 55.603 55.803 -0.129 0.000 0.936 89 Q CB 1.938 30.588 28.738 -0.146 0.000 1.188 89 Q HN 0.889 nan 8.270 nan 0.000 0.420 90 V N 6.011 125.789 119.914 -0.227 0.000 3.263 90 V HA -0.031 4.088 4.120 -0.001 0.000 0.248 90 V C 1.061 177.074 176.094 -0.135 0.000 1.145 90 V CA 0.619 62.867 62.300 -0.086 0.000 1.107 90 V CB -0.098 31.709 31.823 -0.027 0.000 0.797 90 V HN 0.874 nan 8.190 nan 0.000 0.467 91 F N 3.011 122.693 119.950 -0.446 0.000 2.012 91 F HA 0.291 4.817 4.527 -0.001 0.000 0.289 91 F C -1.589 173.878 175.800 -0.555 0.000 1.207 91 F CA -0.246 57.404 58.000 -0.584 0.000 1.144 91 F CB -1.583 37.136 39.000 -0.468 0.000 0.992 91 F HN 0.072 nan 8.300 nan 0.000 0.485 92 P HA 0.030 nan 4.420 nan 0.000 0.256 92 P C -2.510 174.530 177.300 -0.433 0.000 1.189 92 P CA -0.542 62.101 63.100 -0.762 0.000 0.808 92 P CB -0.223 31.194 31.700 -0.471 0.000 0.793 93 P HA -0.103 nan 4.420 nan 0.000 0.251 93 P C -0.370 176.871 177.300 -0.097 0.000 1.154 93 P CA 0.585 63.606 63.100 -0.132 0.000 0.805 93 P CB -0.016 31.668 31.700 -0.027 0.000 0.759 94 V N 3.996 123.871 119.914 -0.066 0.000 2.427 94 V HA 0.535 4.655 4.120 -0.001 0.000 0.268 94 V C 1.165 177.251 176.094 -0.014 0.000 1.046 94 V CA 0.220 62.495 62.300 -0.041 0.000 0.970 94 V CB -0.171 31.637 31.823 -0.025 0.000 1.001 94 V HN 0.977 nan 8.190 nan 0.000 0.476 95 G N 4.276 113.067 108.800 -0.015 0.000 2.877 95 G HA2 0.099 4.058 3.960 -0.001 0.000 0.279 95 G HA3 0.099 4.058 3.960 -0.001 0.000 0.279 95 G C 0.637 175.536 174.900 -0.000 0.000 1.431 95 G CA 0.022 45.119 45.100 -0.005 0.000 0.883 95 G HN 1.618 nan 8.290 nan 0.000 0.547 96 A N -0.161 122.661 122.820 0.003 0.000 2.238 96 A HA 0.532 4.851 4.320 -0.001 0.000 0.208 96 A C 1.662 179.253 177.584 0.011 0.000 1.177 96 A CA 1.527 53.567 52.037 0.006 0.000 0.804 96 A CB -0.486 18.515 19.000 0.003 0.000 0.823 96 A HN 1.945 nan 8.150 nan 0.000 0.482 97 S N -0.220 115.489 115.700 0.014 0.000 2.554 97 S HA 0.418 4.887 4.470 -0.001 0.000 0.290 97 S C 0.521 175.137 174.600 0.026 0.000 1.309 97 S CA 0.253 58.465 58.200 0.019 0.000 1.047 97 S CB 0.851 64.064 63.200 0.023 0.000 0.828 97 S HN 0.873 nan 8.310 nan 0.000 0.509 98 G N -0.615 108.197 108.800 0.021 0.000 2.687 98 G HA2 0.626 4.586 3.960 -0.001 0.000 0.291 98 G HA3 0.626 4.586 3.960 -0.001 0.000 0.291 98 G C -0.626 174.280 174.900 0.010 0.000 1.420 98 G CA -0.513 44.599 45.100 0.020 0.000 0.796 98 G HN 1.103 nan 8.290 nan 0.000 0.485 99 A N 0.020 122.840 122.820 0.000 0.000 2.320 99 A HA 0.178 4.497 4.320 -0.001 0.000 0.309 99 A C 1.542 179.119 177.584 -0.011 0.000 1.019 99 A CA 1.372 53.401 52.037 -0.013 0.000 1.241 99 A CB -0.725 18.260 19.000 -0.024 0.000 0.775 99 A HN 0.871 nan 8.150 nan 0.000 0.411 100 T N 1.037 115.585 114.554 -0.009 0.000 2.995 100 T HA 0.046 4.395 4.350 -0.001 0.000 0.269 100 T C 1.211 175.905 174.700 -0.010 0.000 1.091 100 T CA 1.700 63.797 62.100 -0.005 0.000 1.128 100 T CB -0.214 68.655 68.868 0.001 0.000 0.891 100 T HN 1.076 nan 8.240 nan 0.000 0.492 101 T N -1.215 113.327 114.554 -0.019 0.000 2.942 101 T HA 0.478 4.827 4.350 -0.001 0.000 0.289 101 T C 0.924 175.611 174.700 -0.023 0.000 1.044 101 T CA -0.968 61.121 62.100 -0.019 0.000 1.023 101 T CB 1.837 70.694 68.868 -0.020 0.000 1.123 101 T HN -0.033 nan 8.240 nan 0.000 0.512 102 R N 0.619 121.105 120.500 -0.022 0.000 2.092 102 R HA 0.121 4.461 4.340 -0.001 0.000 0.231 102 R C 2.322 178.608 176.300 -0.022 0.000 1.119 102 R CA 0.980 57.065 56.100 -0.025 0.000 0.970 102 R CB -0.662 29.619 30.300 -0.031 0.000 0.864 102 R HN 0.543 nan 8.270 nan 0.000 0.440 103 L N 1.678 122.892 121.223 -0.015 0.000 1.978 103 L HA -0.323 4.017 4.340 -0.001 0.000 0.218 103 L C 2.499 179.360 176.870 -0.015 0.000 1.075 103 L CA 2.049 56.892 54.840 0.005 0.000 0.767 103 L CB -0.486 41.584 42.059 0.019 0.000 0.890 103 L HN 0.410 nan 8.230 nan 0.000 0.434 104 Q N -1.242 118.535 119.800 -0.039 0.000 2.167 104 Q HA -0.244 4.096 4.340 -0.001 0.000 0.202 104 Q C 1.848 177.820 176.000 -0.047 0.000 0.970 104 Q CA 1.248 57.019 55.803 -0.053 0.000 0.855 104 Q CB -0.409 28.287 28.738 -0.070 0.000 0.911 104 Q HN 0.587 nan 8.270 nan 0.000 0.438 105 E N 1.210 121.387 120.200 -0.039 0.000 2.051 105 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 105 E C 1.985 178.559 176.600 -0.043 0.000 0.991 105 E CA 1.699 58.076 56.400 -0.038 0.000 0.799 105 E CB 0.175 29.856 29.700 -0.030 0.000 0.748 105 E HN 0.468 nan 8.360 nan 0.000 0.449 106 S N 0.812 116.489 115.700 -0.038 0.000 2.395 106 S HA -0.040 4.430 4.470 -0.001 0.000 0.225 106 S C 2.133 176.696 174.600 -0.061 0.000 1.027 106 S CA 0.325 58.501 58.200 -0.039 0.000 0.965 106 S CB -0.237 62.952 63.200 -0.019 0.000 0.812 106 S HN 0.186 nan 8.310 nan 0.000 0.482 107 L N 0.942 122.124 121.223 -0.069 0.000 2.083 107 L HA -0.072 4.267 4.340 -0.001 0.000 0.209 107 L C 2.263 179.050 176.870 -0.138 0.000 1.083 107 L CA 1.217 55.986 54.840 -0.118 0.000 0.752 107 L CB -0.423 41.568 42.059 -0.113 0.000 0.899 107 L HN 0.306 nan 8.230 nan 0.000 0.433 108 I N 0.067 120.574 120.570 -0.105 0.000 2.193 108 I HA -0.267 3.903 4.170 -0.001 0.000 0.240 108 I C 1.847 177.900 176.117 -0.107 0.000 1.084 108 I CA 1.218 62.450 61.300 -0.114 0.000 1.365 108 I CB -0.163 37.777 38.000 -0.101 0.000 1.064 108 I HN 0.247 nan 8.210 nan 0.000 0.410 109 K N 1.289 121.639 120.400 -0.084 0.000 3.025 109 K HA 0.014 4.333 4.320 -0.001 0.000 0.260 109 K C 1.058 177.615 176.600 -0.072 0.000 1.023 109 K CA 0.429 56.673 56.287 -0.071 0.000 1.194 109 K CB 0.183 32.650 32.500 -0.055 0.000 1.094 109 K HN 0.135 nan 8.250 nan 0.000 0.460 110 K N 0.508 120.853 120.400 -0.091 0.000 2.600 110 K HA 0.178 4.498 4.320 -0.001 0.000 0.210 110 K C 0.705 177.235 176.600 -0.118 0.000 1.650 110 K CA 0.096 56.326 56.287 -0.095 0.000 1.024 110 K CB 0.534 32.974 32.500 -0.100 0.000 1.370 110 K HN 0.344 nan 8.250 nan 0.000 0.619 111 L N -0.557 120.584 121.223 -0.136 0.000 2.526 111 L HA 0.329 4.668 4.340 -0.001 0.000 0.210 111 L C 0.917 177.729 176.870 -0.096 0.000 1.048 111 L CA 0.620 55.371 54.840 -0.148 0.000 0.852 111 L CB 0.981 42.903 42.059 -0.228 0.000 1.128 111 L HN 0.250 nan 8.230 nan 0.000 0.482 112 G N -1.397 107.344 108.800 -0.099 0.000 2.362 112 G HA2 0.183 4.142 3.960 -0.001 0.000 0.288 112 G HA3 0.183 4.142 3.960 -0.001 0.000 0.288 112 G C -0.252 174.580 174.900 -0.113 0.000 1.305 112 G CA -0.185 44.867 45.100 -0.080 0.000 0.910 112 G HN -0.057 nan 8.290 nan 0.000 0.518 113 A N -0.814 121.951 122.820 -0.091 0.000 2.169 113 A HA 0.255 4.575 4.320 -0.001 0.000 0.212 113 A C 1.401 178.870 177.584 -0.192 0.000 1.153 113 A CA 1.429 53.394 52.037 -0.121 0.000 0.756 113 A CB -0.358 18.614 19.000 -0.046 0.000 0.813 113 A HN 0.574 nan 8.150 nan 0.000 0.471 114 N N -0.113 118.520 118.700 -0.113 0.000 2.276 114 N HA 0.074 4.813 4.740 -0.001 0.000 0.212 114 N C -0.824 174.625 175.510 -0.102 0.000 1.127 114 N CA -0.002 53.050 53.050 0.003 0.000 0.834 114 N CB 0.488 39.056 38.487 0.136 0.000 1.014 114 N HN 0.149 nan 8.380 nan 0.000 0.491 115 T N 0.591 114.916 114.554 -0.382 0.000 2.758 115 T HA 0.325 4.674 4.350 -0.001 0.000 0.285 115 T C -0.947 173.471 174.700 -0.470 0.000 0.981 115 T CA -0.224 61.741 62.100 -0.225 0.000 0.965 115 T CB 0.531 69.314 68.868 -0.141 0.000 0.927 115 T HN 0.001 nan 8.240 nan 0.000 0.448 116 Y N 3.478 123.856 120.300 0.129 0.000 2.409 116 Y HA 0.496 5.046 4.550 -0.001 0.000 0.343 116 Y C -2.295 173.701 175.900 0.160 0.000 0.973 116 Y CA -2.869 55.305 58.100 0.124 0.000 1.064 116 Y CB 1.674 40.218 38.460 0.139 0.000 1.207 116 Y HN 0.408 nan 8.280 nan 0.000 0.452 117 P HA 0.450 nan 4.420 nan 0.000 0.278 117 P C -1.153 176.301 177.300 0.257 0.000 1.266 117 P CA -0.305 62.883 63.100 0.146 0.000 0.807 117 P CB 1.433 33.155 31.700 0.036 0.000 1.094 118 F N -1.586 118.406 119.950 0.070 0.000 2.703 118 F HA 0.717 5.243 4.527 -0.001 0.000 0.308 118 F C -2.323 173.496 175.800 0.031 0.000 1.126 118 F CA -1.278 56.748 58.000 0.044 0.000 0.959 118 F CB 1.170 40.192 39.000 0.037 0.000 1.297 118 F HN 0.200 nan 8.300 nan 0.000 0.441 119 L N 3.641 124.975 121.223 0.184 0.000 2.528 119 L HA 0.644 4.983 4.340 -0.001 0.000 0.267 119 L C -1.973 174.956 176.870 0.098 0.000 0.961 119 L CA -0.498 54.379 54.840 0.063 0.000 0.866 119 L CB 1.782 43.845 42.059 0.006 0.000 1.248 119 L HN 0.797 nan 8.230 nan 0.000 0.404 120 L N 4.050 125.311 121.223 0.065 0.000 2.325 120 L HA 0.592 4.931 4.340 -0.001 0.000 0.281 120 L C 0.268 177.045 176.870 -0.155 0.000 1.004 120 L CA -0.455 54.362 54.840 -0.039 0.000 0.823 120 L CB 2.121 44.137 42.059 -0.072 0.000 1.236 120 L HN 0.588 nan 8.230 nan 0.000 0.415 121 T N -1.011 113.476 114.554 -0.111 0.000 2.934 121 T HA 0.621 4.970 4.350 -0.001 0.000 0.283 121 T C -0.405 174.157 174.700 -0.230 0.000 1.005 121 T CA -0.483 61.553 62.100 -0.108 0.000 1.041 121 T CB 1.077 69.938 68.868 -0.012 0.000 1.042 121 T HN 0.090 nan 8.240 nan 0.000 0.505 122 F N 2.386 122.246 119.950 -0.150 0.000 2.443 122 F HA 0.522 5.048 4.527 -0.001 0.000 0.335 122 F C -1.597 173.955 175.800 -0.413 0.000 1.104 122 F CA -2.063 55.746 58.000 -0.319 0.000 1.013 122 F CB 1.417 40.271 39.000 -0.244 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 -0.570 176.440 177.300 -0.484 0.000 1.271 123 P CA -0.366 62.372 63.100 -0.603 0.000 0.795 123 P CB 0.884 31.849 31.700 -1.225 0.000 1.101 124 D N -1.796 118.374 120.400 -0.383 0.000 2.427 124 D HA 0.000 4.640 4.640 -0.001 0.000 0.224 124 D C 0.323 176.577 176.300 -0.077 0.000 1.157 124 D CA -0.174 53.717 54.000 -0.182 0.000 0.828 124 D CB -1.036 39.722 40.800 -0.070 0.000 0.974 124 D HN 0.424 nan 8.370 nan 0.000 0.498 125 Y N -1.604 118.704 120.300 0.013 0.000 2.682 125 Y HA 0.472 5.022 4.550 -0.001 0.000 0.251 125 Y C -0.444 175.492 175.900 0.059 0.000 1.172 125 Y CA -1.355 56.767 58.100 0.036 0.000 1.186 125 Y CB -0.374 38.113 38.460 0.044 0.000 1.216 125 Y HN -0.166 nan 8.280 nan 0.000 0.540 126 L N 4.157 125.427 121.223 0.080 0.000 2.322 126 L HA 0.547 4.886 4.340 -0.001 0.000 0.279 126 L C -2.072 174.910 176.870 0.186 0.000 1.036 126 L CA -2.076 52.875 54.840 0.185 0.000 0.807 126 L CB 2.021 44.176 42.059 0.159 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 -0.690 176.802 177.300 0.321 0.000 1.282 127 P CA -0.558 62.676 63.100 0.224 0.000 0.788 127 P CB 1.012 32.836 31.700 0.206 0.000 1.139 128 C N -1.197 118.249 119.300 0.243 0.000 2.464 128 C HA 0.356 4.816 4.460 -0.001 0.000 0.398 128 C C 1.002 176.219 174.990 0.378 0.000 1.451 128 C CA -0.127 59.012 59.018 0.202 0.000 1.986 128 C CB 0.756 28.546 27.740 0.083 0.000 2.004 128 C HN 0.518 nan 8.230 nan 0.000 0.530 129 S N 0.817 116.713 115.700 0.326 0.000 2.515 129 S HA 0.375 4.844 4.470 -0.001 0.000 0.285 129 S C -0.506 174.230 174.600 0.228 0.000 1.265 129 S CA -0.153 58.277 58.200 0.383 0.000 1.079 129 S CB -0.136 63.222 63.200 0.263 0.000 0.877 129 S HN 0.473 nan 8.310 nan 0.000 0.493 130 V N 4.674 124.710 119.914 0.205 0.000 2.686 130 V HA 0.619 4.739 4.120 -0.001 0.000 0.306 130 V C -0.377 175.774 176.094 0.095 0.000 1.065 130 V CA -0.749 61.634 62.300 0.137 0.000 0.894 130 V CB 1.719 33.629 31.823 0.144 0.000 1.004 130 V HN 0.810 nan 8.190 nan 0.000 0.424 131 M N 4.303 123.931 119.600 0.046 0.000 2.501 131 M HA 0.802 5.281 4.480 -0.001 0.000 0.293 131 M C -1.669 174.601 176.300 -0.051 0.000 1.192 131 M CA -0.361 54.937 55.300 -0.004 0.000 0.886 131 M CB 2.838 35.431 32.600 -0.012 0.000 1.710 131 M HN 0.744 nan 8.290 nan 0.000 0.457 132 L N 1.880 123.047 121.223 -0.093 0.000 2.472 132 L HA 0.580 4.919 4.340 -0.001 0.000 0.260 132 L C -1.766 175.009 176.870 -0.159 0.000 0.963 132 L CA -0.194 54.549 54.840 -0.160 0.000 0.829 132 L CB 2.262 44.178 42.059 -0.238 0.000 1.348 132 L HN 0.768 nan 8.230 nan 0.000 0.408 133 Q N 5.820 125.528 119.800 -0.154 0.000 2.337 133 Q HA 0.449 4.789 4.340 -0.001 0.000 0.260 133 Q C -2.571 173.383 176.000 -0.078 0.000 0.982 133 Q CA -1.937 53.800 55.803 -0.111 0.000 0.734 133 Q CB 2.226 30.912 28.738 -0.088 0.000 1.272 133 Q HN 0.298 nan 8.270 nan 0.000 0.461 134 P HA -0.067 nan 4.420 nan 0.000 0.261 134 P C -0.576 176.754 177.300 0.050 0.000 1.173 134 P CA 0.427 63.573 63.100 0.075 0.000 0.760 134 P CB 0.726 32.492 31.700 0.111 0.000 0.783 135 A N 7.242 130.107 122.820 0.075 0.000 2.292 135 A HA 0.320 4.639 4.320 -0.001 0.000 0.265 135 A C -0.870 176.741 177.584 0.044 0.000 1.133 135 A CA -1.025 51.040 52.037 0.046 0.000 0.807 135 A CB -0.999 18.032 19.000 0.052 0.000 1.102 135 A HN 0.394 nan 8.150 nan 0.000 0.502 136 P HA -0.187 nan 4.420 nan 0.000 0.217 136 P C 0.642 177.959 177.300 0.029 0.000 1.150 136 P CA 1.652 64.767 63.100 0.025 0.000 0.832 136 P CB -0.072 31.638 31.700 0.017 0.000 0.787 137 Q N -0.741 119.078 119.800 0.031 0.000 2.482 137 Q HA 0.108 4.447 4.340 -0.001 0.000 0.209 137 Q C 0.219 176.239 176.000 0.033 0.000 0.961 137 Q CA 0.514 56.334 55.803 0.028 0.000 0.945 137 Q CB -0.617 28.137 28.738 0.025 0.000 1.012 137 Q HN 0.205 nan 8.270 nan 0.000 0.515 138 D N 0.302 120.734 120.400 0.053 0.000 2.217 138 D HA 0.372 5.011 4.640 -0.001 0.000 0.248 138 D C -1.021 175.310 176.300 0.051 0.000 1.008 138 D CA -0.628 53.411 54.000 0.065 0.000 0.914 138 D CB 2.224 43.132 40.800 0.180 0.000 1.182 138 D HN 0.019 nan 8.370 nan 0.000 0.451 139 V N -0.404 119.524 119.914 0.023 0.000 2.555 139 V HA 0.851 4.970 4.120 -0.001 0.000 0.302 139 V C -0.311 175.829 176.094 0.078 0.000 1.038 139 V CA 0.256 62.579 62.300 0.039 0.000 0.887 139 V CB 0.985 32.816 31.823 0.013 0.000 0.991 139 V HN 0.763 nan 8.190 nan 0.000 0.434 140 G N 5.477 114.351 108.800 0.124 0.000 3.233 140 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.686 140 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.686 140 G C -0.726 174.257 174.900 0.138 0.000 1.153 140 G CA -0.486 44.744 45.100 0.216 0.000 0.853 140 G HN 1.000 nan 8.290 nan 0.000 0.582 141 K N 0.876 121.308 120.400 0.052 0.000 2.229 141 K HA 0.447 4.766 4.320 -0.001 0.000 0.250 141 K C 1.399 177.764 176.600 -0.392 0.000 1.016 141 K CA 0.288 56.463 56.287 -0.186 0.000 0.866 141 K CB 0.103 32.467 32.500 -0.226 0.000 1.028 141 K HN 1.294 nan 8.250 nan 0.000 0.514 142 S N -0.807 114.692 115.700 -0.335 0.000 2.617 142 S HA 0.472 4.941 4.470 -0.001 0.000 0.269 142 S C 0.601 174.933 174.600 -0.447 0.000 1.292 142 S CA -0.706 57.313 58.200 -0.301 0.000 1.010 142 S CB 0.323 63.408 63.200 -0.192 0.000 0.944 142 S HN 0.808 nan 8.310 nan 0.000 0.536 143 C N -1.014 118.101 119.300 -0.307 0.000 3.316 143 C HA 1.069 5.528 4.460 -0.001 0.000 0.360 143 C C 0.229 175.111 174.990 -0.181 0.000 1.560 143 C CA -0.104 58.730 59.018 -0.307 0.000 1.229 143 C CB 0.782 28.412 27.740 -0.183 0.000 1.823 143 C HN 1.542 nan 8.230 nan 0.000 0.440 144 G N -1.015 107.654 108.800 -0.217 0.000 2.322 144 G HA2 0.566 4.525 3.960 -0.001 0.000 0.295 144 G HA3 0.566 4.525 3.960 -0.001 0.000 0.295 144 G C -2.290 172.607 174.900 -0.006 0.000 1.369 144 G CA -0.037 45.035 45.100 -0.048 0.000 0.821 144 G HN 1.546 nan 8.290 nan 0.000 0.536 145 V N 1.868 121.818 119.914 0.061 0.000 2.409 145 V HA 0.431 4.551 4.120 -0.001 0.000 0.290 145 V C -1.100 174.918 176.094 -0.127 0.000 1.017 145 V CA -0.920 61.384 62.300 0.006 0.000 0.841 145 V CB 1.345 33.210 31.823 0.070 0.000 1.003 145 V HN 0.667 nan 8.190 nan 0.000 0.426 146 D N 3.993 124.276 120.400 -0.195 0.000 2.229 146 D HA 0.546 5.186 4.640 -0.001 0.000 0.249 146 D C -0.894 175.206 176.300 -0.334 0.000 1.027 146 D CA -0.111 53.807 54.000 -0.137 0.000 0.923 146 D CB 2.299 43.073 40.800 -0.043 0.000 1.174 146 D HN 0.289 nan 8.370 nan 0.000 0.443 147 F N 0.770 120.799 119.950 0.133 0.000 2.445 147 F HA 0.196 4.722 4.527 -0.001 0.000 0.348 147 F C 0.418 176.296 175.800 0.130 0.000 1.125 147 F CA -0.932 57.171 58.000 0.172 0.000 0.983 147 F CB 1.561 40.700 39.000 0.232 0.000 1.198 147 F HN 0.200 nan 8.300 nan 0.000 0.436 148 E N 3.211 123.545 120.200 0.223 0.000 2.199 148 E HA 0.664 5.014 4.350 -0.001 0.000 0.265 148 E C -1.585 175.084 176.600 0.116 0.000 0.882 148 E CA -0.798 55.691 56.400 0.149 0.000 0.759 148 E CB 2.035 31.788 29.700 0.089 0.000 1.148 148 E HN 0.514 nan 8.360 nan 0.000 0.412 149 I N 3.203 123.833 120.570 0.099 0.000 2.385 149 I HA 0.356 4.525 4.170 -0.001 0.000 0.294 149 I C -0.652 175.496 176.117 0.052 0.000 0.988 149 I CA -0.322 61.012 61.300 0.056 0.000 1.265 149 I CB 1.379 39.423 38.000 0.073 0.000 1.388 149 I HN 0.615 nan 8.210 nan 0.000 0.480 150 K N 5.536 125.964 120.400 0.046 0.000 2.507 150 K HA 0.818 5.137 4.320 -0.001 0.000 0.251 150 K C -1.631 175.053 176.600 0.140 0.000 0.943 150 K CA -0.491 55.860 56.287 0.107 0.000 0.794 150 K CB 1.626 34.214 32.500 0.146 0.000 1.188 150 K HN 0.582 nan 8.250 nan 0.000 0.428 151 A N 4.492 127.365 122.820 0.089 0.000 2.271 151 A HA 0.753 5.072 4.320 -0.001 0.000 0.317 151 A C -1.209 176.465 177.584 0.151 0.000 1.245 151 A CA -0.596 51.439 52.037 -0.002 0.000 0.857 151 A CB -0.192 18.756 19.000 -0.087 0.000 1.175 151 A HN 0.668 nan 8.150 nan 0.000 0.512 152 F N 0.360 120.315 119.950 0.008 0.000 2.619 152 F HA 0.817 5.344 4.527 -0.001 0.000 0.308 152 F C -0.213 175.634 175.800 0.078 0.000 1.097 152 F CA -1.219 56.802 58.000 0.034 0.000 0.953 152 F CB 1.297 40.319 39.000 0.038 0.000 1.287 152 F HN 0.656 nan 8.300 nan 0.000 0.446 153 A N 1.727 124.644 122.820 0.161 0.000 2.305 153 A HA 0.765 5.084 4.320 -0.001 0.000 0.322 153 A C -0.320 177.406 177.584 0.236 0.000 1.187 153 A CA -0.189 51.906 52.037 0.097 0.000 0.825 153 A CB 0.695 19.711 19.000 0.026 0.000 1.164 153 A HN 1.191 nan 8.150 nan 0.000 0.498 154 T N 0.634 115.329 114.554 0.234 0.000 2.824 154 T HA 0.703 5.052 4.350 -0.001 0.000 0.282 154 T C -0.537 174.257 174.700 0.156 0.000 0.993 154 T CA -0.624 61.589 62.100 0.189 0.000 0.967 154 T CB 0.863 69.890 68.868 0.264 0.000 0.960 154 T HN 0.900 nan 8.240 nan 0.000 0.441 155 H N 0.933 120.063 119.070 0.100 0.000 2.797 155 H HA 0.761 5.316 4.556 -0.001 0.000 0.372 155 H C -0.925 174.439 175.328 0.061 0.000 1.168 155 H CA -1.062 55.029 56.048 0.071 0.000 1.163 155 H CB 1.479 31.269 29.762 0.048 0.000 1.778 155 H HN 0.667 nan 8.280 nan 0.000 0.551 156 S N 0.744 116.531 115.700 0.144 0.000 2.722 156 S HA 0.552 5.021 4.470 -0.001 0.000 0.292 156 S C 0.202 174.877 174.600 0.125 0.000 1.135 156 S CA -0.574 57.672 58.200 0.077 0.000 1.003 156 S CB 1.722 64.960 63.200 0.063 0.000 1.067 156 S HN 0.911 nan 8.310 nan 0.000 0.546 157 T N -2.282 112.316 114.554 0.074 0.000 2.907 157 T HA 0.457 4.806 4.350 -0.001 0.000 0.290 157 T C 0.224 174.950 174.700 0.045 0.000 1.066 157 T CA -0.731 61.414 62.100 0.075 0.000 1.012 157 T CB 1.093 70.002 68.868 0.068 0.000 1.184 157 T HN 0.292 nan 8.240 nan 0.000 0.522 158 D N 0.371 120.794 120.400 0.039 0.000 2.116 158 D HA -0.112 4.527 4.640 -0.001 0.000 0.193 158 D C 2.052 178.364 176.300 0.019 0.000 0.998 158 D CA 1.177 55.193 54.000 0.026 0.000 0.836 158 D CB -0.457 40.356 40.800 0.022 0.000 0.951 158 D HN 0.465 nan 8.370 nan 0.000 0.449 159 V N 1.104 121.028 119.914 0.017 0.000 3.398 159 V HA -0.121 3.998 4.120 -0.001 0.000 0.275 159 V C 0.134 176.232 176.094 0.007 0.000 1.207 159 V CA 0.457 62.763 62.300 0.010 0.000 1.189 159 V CB -1.184 30.644 31.823 0.008 0.000 0.838 159 V HN 0.234 nan 8.190 nan 0.000 0.546 160 E N 0.658 120.864 120.200 0.011 0.000 2.302 160 E HA -0.207 4.142 4.350 -0.001 0.000 0.186 160 E C 0.099 176.699 176.600 0.001 0.000 1.444 160 E CA 1.134 57.539 56.400 0.008 0.000 0.671 160 E CB -0.984 28.719 29.700 0.005 0.000 1.122 160 E HN 0.980 nan 8.360 nan 0.000 0.366 161 E N 1.317 121.517 120.200 0.000 0.000 2.451 161 E HA 0.213 4.562 4.350 -0.001 0.000 0.295 161 E C -1.296 175.291 176.600 -0.021 0.000 0.966 161 E CA -0.591 55.802 56.400 -0.012 0.000 0.808 161 E CB 1.185 30.876 29.700 -0.016 0.000 1.242 161 E HN -0.090 nan 8.360 nan 0.000 0.412 162 D N 2.555 122.934 120.400 -0.036 0.000 2.354 162 D HA 0.354 4.993 4.640 -0.001 0.000 0.247 162 D C -0.443 175.783 176.300 -0.123 0.000 1.138 162 D CA 0.115 54.075 54.000 -0.067 0.000 0.958 162 D CB 0.867 41.642 40.800 -0.042 0.000 1.144 162 D HN 0.233 nan 8.370 nan 0.000 0.458 163 K N 1.017 121.262 120.400 -0.257 0.000 2.427 163 K HA 0.545 4.864 4.320 -0.001 0.000 0.252 163 K C -0.674 175.746 176.600 -0.299 0.000 0.931 163 K CA -0.694 55.411 56.287 -0.303 0.000 0.793 163 K CB 2.100 34.370 32.500 -0.382 0.000 1.211 163 K HN 0.283 nan 8.250 nan 0.000 0.426 164 I N 3.322 123.810 120.570 -0.136 0.000 2.697 164 I HA 0.175 4.344 4.170 -0.001 0.000 0.279 164 I C -2.288 173.821 176.117 -0.013 0.000 1.171 164 I CA -1.885 59.390 61.300 -0.041 0.000 1.135 164 I CB 0.868 38.822 38.000 -0.077 0.000 1.445 164 I HN 0.247 nan 8.210 nan 0.000 0.541 165 P HA 0.052 nan 4.420 nan 0.000 0.265 165 P C 0.802 178.131 177.300 0.048 0.000 1.193 165 P CA -0.178 62.959 63.100 0.063 0.000 0.765 165 P CB 1.073 32.854 31.700 0.134 0.000 0.823 166 K N 3.660 124.072 120.400 0.021 0.000 2.057 166 K HA -0.189 4.131 4.320 -0.001 0.000 0.207 166 K C 1.827 178.444 176.600 0.028 0.000 1.049 166 K CA 1.456 57.751 56.287 0.012 0.000 0.931 166 K CB -0.062 32.437 32.500 -0.003 0.000 0.714 166 K HN 0.438 nan 8.250 nan 0.000 0.440 167 K N 0.436 120.854 120.400 0.030 0.000 2.074 167 K HA -0.123 4.196 4.320 -0.001 0.000 0.209 167 K C 0.857 177.477 176.600 0.034 0.000 1.048 167 K CA 1.957 58.260 56.287 0.027 0.000 0.926 167 K CB -0.476 32.039 32.500 0.024 0.000 0.713 167 K HN 0.098 nan 8.250 nan 0.000 0.444 168 S N 1.239 116.971 115.700 0.054 0.000 3.513 168 S HA 0.216 4.686 4.470 -0.001 0.000 0.209 168 S C -0.216 174.434 174.600 0.084 0.000 1.446 168 S CA -0.332 57.902 58.200 0.057 0.000 1.150 168 S CB -0.356 62.888 63.200 0.074 0.000 1.266 168 S HN 0.492 nan 8.310 nan 0.000 0.502 169 S N -0.282 115.460 115.700 0.070 0.000 2.565 169 S HA 0.656 5.125 4.470 -0.001 0.000 0.274 169 S C -1.076 173.559 174.600 0.058 0.000 1.144 169 S CA -0.857 57.404 58.200 0.100 0.000 0.849 169 S CB 0.901 64.190 63.200 0.149 0.000 1.103 169 S HN 0.767 nan 8.310 nan 0.000 0.455 170 V N 0.070 120.020 119.914 0.059 0.000 2.735 170 V HA 0.779 4.899 4.120 -0.001 0.000 0.310 170 V C -0.264 175.856 176.094 0.043 0.000 1.061 170 V CA -0.942 61.377 62.300 0.032 0.000 0.913 170 V CB 1.625 33.451 31.823 0.006 0.000 1.005 170 V HN 1.071 nan 8.190 nan 0.000 0.428 171 R N 2.698 123.218 120.500 0.034 0.000 2.337 171 R HA 0.701 5.040 4.340 -0.001 0.000 0.319 171 R C -1.840 174.485 176.300 0.042 0.000 0.954 171 R CA -0.656 55.467 56.100 0.039 0.000 0.840 171 R CB 1.331 31.647 30.300 0.027 0.000 1.164 171 R HN 0.647 nan 8.270 nan 0.000 0.472 172 L N 5.448 126.705 121.223 0.057 0.000 2.313 172 L HA 0.413 4.752 4.340 -0.001 0.000 0.283 172 L C -0.556 176.367 176.870 0.088 0.000 1.013 172 L CA -0.386 54.494 54.840 0.067 0.000 0.816 172 L CB 1.769 43.880 42.059 0.087 0.000 1.236 172 L HN 0.594 nan 8.230 nan 0.000 0.419 173 L N 5.716 126.990 121.223 0.084 0.000 2.353 173 L HA 0.407 4.746 4.340 -0.001 0.000 0.269 173 L C 0.415 177.368 176.870 0.138 0.000 1.085 173 L CA -0.366 54.544 54.840 0.116 0.000 0.938 173 L CB 0.150 42.270 42.059 0.101 0.000 1.312 173 L HN 0.577 nan 8.230 nan 0.000 0.429 174 I N 0.639 121.322 120.570 0.188 0.000 3.211 174 I HA 0.497 4.666 4.170 -0.001 0.000 0.297 174 I C 0.204 176.462 176.117 0.235 0.000 1.095 174 I CA -0.664 60.763 61.300 0.212 0.000 1.239 174 I CB 0.658 38.824 38.000 0.278 0.000 1.455 174 I HN 0.521 nan 8.210 nan 0.000 0.630 175 R N 1.105 121.705 120.500 0.167 0.000 2.725 175 R HA 0.567 4.906 4.340 -0.001 0.000 0.277 175 R C -1.357 174.865 176.300 -0.130 0.000 0.987 175 R CA -1.067 55.078 56.100 0.075 0.000 0.901 175 R CB 1.550 31.900 30.300 0.082 0.000 1.207 175 R HN 0.594 nan 8.270 nan 0.000 0.463 176 K N 2.484 122.626 120.400 -0.431 0.000 2.316 176 K HA 0.266 4.586 4.320 -0.001 0.000 0.267 176 K C -0.493 175.968 176.600 -0.232 0.000 1.025 176 K CA -0.777 55.182 56.287 -0.547 0.000 0.896 176 K CB 1.584 33.407 32.500 -1.128 0.000 1.124 176 K HN 0.578 nan 8.250 nan 0.000 0.451 177 V N 1.089 120.925 119.914 -0.130 0.000 2.539 177 V HA 0.395 4.514 4.120 -0.001 0.000 0.292 177 V C -0.338 175.749 176.094 -0.011 0.000 1.045 177 V CA -0.919 61.342 62.300 -0.066 0.000 0.945 177 V CB 1.649 33.377 31.823 -0.158 0.000 0.993 177 V HN 0.612 nan 8.190 nan 0.000 0.464 178 Q N 3.174 122.993 119.800 0.032 0.000 2.279 178 Q HA 0.421 4.761 4.340 -0.001 0.000 0.256 178 Q C -0.870 175.127 176.000 -0.006 0.000 0.937 178 Q CA 0.095 55.938 55.803 0.066 0.000 0.933 178 Q CB 0.679 29.480 28.738 0.105 0.000 1.189 178 Q HN 0.925 nan 8.270 nan 0.000 0.417 179 H N 0.479 119.644 119.070 0.158 0.000 2.572 179 H HA 0.420 4.976 4.556 -0.001 0.000 0.359 179 H C -0.496 174.923 175.328 0.152 0.000 1.134 179 H CA -0.659 55.477 56.048 0.146 0.000 1.187 179 H CB 1.939 31.750 29.762 0.082 0.000 1.597 179 H HN 0.731 nan 8.280 nan 0.000 0.524 180 A N 4.733 127.714 122.820 0.269 0.000 2.561 180 A HA 0.097 4.416 4.320 -0.001 0.000 0.234 180 A C -2.035 175.676 177.584 0.211 0.000 1.055 180 A CA -0.746 51.448 52.037 0.262 0.000 0.756 180 A CB -0.555 18.690 19.000 0.408 0.000 0.986 180 A HN 0.389 nan 8.150 nan 0.000 0.505 181 P HA 0.027 nan 4.420 nan 0.000 0.266 181 P C -0.303 177.066 177.300 0.115 0.000 1.195 181 P CA -0.139 63.062 63.100 0.168 0.000 0.768 181 P CB 0.424 32.201 31.700 0.128 0.000 0.838 182 R N 2.653 123.204 120.500 0.084 0.000 2.491 182 R HA 0.063 4.402 4.340 -0.001 0.000 0.283 182 R C -0.055 176.268 176.300 0.038 0.000 1.072 182 R CA 0.413 56.518 56.100 0.008 0.000 1.048 182 R CB -0.728 29.525 30.300 -0.079 0.000 0.983 182 R HN 0.576 nan 8.270 nan 0.000 0.450 183 D N 3.509 123.924 120.400 0.025 0.000 3.620 183 D HA -0.205 4.434 4.640 -0.001 0.000 0.237 183 D C 0.717 177.039 176.300 0.036 0.000 1.111 183 D CA 0.820 54.835 54.000 0.026 0.000 1.070 183 D CB -0.139 40.674 40.800 0.022 0.000 0.891 183 D HN 0.553 nan 8.370 nan 0.000 0.412 184 M N 0.263 119.884 119.600 0.035 0.000 2.751 184 M HA 0.250 4.729 4.480 -0.001 0.000 0.252 184 M C 1.268 177.579 176.300 0.018 0.000 1.264 184 M CA 1.278 56.597 55.300 0.033 0.000 1.237 184 M CB 0.502 33.122 32.600 0.035 0.000 1.242 184 M HN 0.452 nan 8.290 nan 0.000 0.525 185 G N 1.422 110.228 108.800 0.010 0.000 2.484 185 G HA2 0.034 3.993 3.960 -0.001 0.000 0.685 185 G HA3 0.034 3.993 3.960 -0.001 0.000 0.685 185 G C -2.966 171.928 174.900 -0.010 0.000 1.294 185 G CA -1.347 43.754 45.100 0.002 0.000 0.879 185 G HN 0.167 nan 8.290 nan 0.000 0.646 186 P HA 0.247 nan 4.420 nan 0.000 0.267 186 P C -0.265 177.018 177.300 -0.029 0.000 1.200 186 P CA 0.234 63.318 63.100 -0.027 0.000 0.772 186 P CB 0.649 32.335 31.700 -0.022 0.000 0.855 187 Q N 2.285 122.057 119.800 -0.046 0.000 2.377 187 Q HA 0.606 4.945 4.340 -0.001 0.000 0.271 187 Q C -2.427 173.550 176.000 -0.039 0.000 1.077 187 Q CA -2.034 53.743 55.803 -0.042 0.000 0.820 187 Q CB 1.161 29.863 28.738 -0.061 0.000 1.347 187 Q HN 0.307 nan 8.270 nan 0.000 0.444 188 P HA 0.158 nan 4.420 nan 0.000 0.293 188 P C -0.868 176.426 177.300 -0.010 0.000 1.298 188 P CA -0.454 62.639 63.100 -0.013 0.000 0.757 188 P CB 0.615 32.314 31.700 -0.003 0.000 1.262 189 R N -0.923 119.579 120.500 0.004 0.000 2.474 189 R HA 0.680 5.019 4.340 -0.001 0.000 0.295 189 R C -0.356 175.969 176.300 0.043 0.000 0.980 189 R CA -0.979 55.134 56.100 0.022 0.000 0.934 189 R CB 0.694 31.007 30.300 0.022 0.000 1.101 189 R HN 0.422 nan 8.270 nan 0.000 0.469 190 A N 2.895 125.761 122.820 0.076 0.000 2.475 190 A HA 0.117 4.436 4.320 -0.001 0.000 0.293 190 A C -0.169 177.466 177.584 0.084 0.000 1.252 190 A CA -0.191 51.905 52.037 0.098 0.000 0.920 190 A CB -0.181 18.914 19.000 0.158 0.000 1.125 190 A HN 0.777 nan 8.150 nan 0.000 0.528 191 E N 1.063 121.293 120.200 0.050 0.000 2.330 191 E HA 0.838 5.188 4.350 -0.001 0.000 0.256 191 E C -0.142 176.457 176.600 -0.002 0.000 1.146 191 E CA 0.610 57.025 56.400 0.026 0.000 0.945 191 E CB 1.420 31.116 29.700 -0.008 0.000 1.182 191 E HN 1.325 nan 8.360 nan 0.000 0.480 192 A N 0.458 123.236 122.820 -0.070 0.000 2.544 192 A HA 0.471 4.790 4.320 -0.001 0.000 0.300 192 A C -1.300 176.092 177.584 -0.320 0.000 0.963 192 A CA -0.188 51.665 52.037 -0.307 0.000 0.771 192 A CB 0.019 18.891 19.000 -0.213 0.000 1.125 192 A HN 0.637 nan 8.150 nan 0.000 0.377 193 S N 2.250 117.575 115.700 -0.624 0.000 2.540 193 S HA 0.904 5.373 4.470 -0.001 0.000 0.275 193 S C -1.117 173.221 174.600 -0.437 0.000 1.123 193 S CA -0.489 57.556 58.200 -0.258 0.000 0.907 193 S CB 1.351 64.477 63.200 -0.124 0.000 1.081 193 S HN 1.185 nan 8.310 nan 0.000 0.476 194 W N 1.003 122.298 121.300 -0.008 0.000 2.962 194 W HA 0.492 5.151 4.660 -0.001 0.000 0.341 194 W C -0.643 175.784 176.519 -0.153 0.000 1.155 194 W CA -0.714 56.556 57.345 -0.125 0.000 1.165 194 W CB 2.298 31.646 29.460 -0.186 0.000 1.435 194 W HN 0.644 nan 8.180 nan 0.000 0.546 195 Q N 2.178 121.947 119.800 -0.051 0.000 2.397 195 Q HA 0.235 4.574 4.340 -0.001 0.000 0.260 195 Q C -1.390 174.532 176.000 -0.129 0.000 1.002 195 Q CA -0.556 55.210 55.803 -0.062 0.000 0.716 195 Q CB 1.468 30.249 28.738 0.071 0.000 1.258 195 Q HN 0.263 nan 8.270 nan 0.000 0.477 196 F N 2.347 122.326 119.950 0.050 0.000 2.368 196 F HA 0.312 4.839 4.527 -0.001 0.000 0.362 196 F C 0.026 175.824 175.800 -0.004 0.000 1.137 196 F CA -0.441 57.611 58.000 0.087 0.000 1.161 196 F CB 0.261 39.287 39.000 0.044 0.000 1.265 196 F HN 0.382 nan 8.300 nan 0.000 0.530 197 F N 4.616 124.654 119.950 0.147 0.000 2.444 197 F HA 0.315 4.842 4.527 -0.001 0.000 0.360 197 F C 0.360 176.220 175.800 0.100 0.000 1.106 197 F CA -0.503 57.557 58.000 0.100 0.000 1.170 197 F CB 0.461 39.494 39.000 0.056 0.000 1.113 197 F HN 0.217 nan 8.300 nan 0.000 0.521 198 M N 2.784 122.492 119.600 0.180 0.000 2.072 198 M HA 0.244 4.723 4.480 -0.001 0.000 0.331 198 M C 0.500 176.868 176.300 0.113 0.000 1.004 198 M CA -0.419 54.958 55.300 0.129 0.000 0.952 198 M CB 1.364 34.009 32.600 0.076 0.000 1.511 198 M HN 0.648 nan 8.290 nan 0.000 0.422 199 S N 2.094 117.861 115.700 0.113 0.000 3.561 199 S HA -0.153 4.317 4.470 -0.001 0.000 0.318 199 S C 0.436 175.108 174.600 0.119 0.000 1.181 199 S CA 1.160 59.415 58.200 0.091 0.000 0.916 199 S CB -0.979 62.259 63.200 0.063 0.000 0.966 199 S HN 0.995 nan 8.310 nan 0.000 0.550 200 D N -1.881 118.635 120.400 0.194 0.000 2.495 200 D HA -0.146 4.493 4.640 -0.001 0.000 0.175 200 D C 0.119 176.612 176.300 0.321 0.000 1.040 200 D CA 1.691 55.865 54.000 0.289 0.000 1.049 200 D CB -0.699 40.197 40.800 0.161 0.000 1.105 200 D HN 0.541 nan 8.370 nan 0.000 0.457 201 K N 1.600 122.090 120.400 0.149 0.000 2.249 201 K HA 0.379 4.698 4.320 -0.001 0.000 0.280 201 K C -2.370 174.174 176.600 -0.092 0.000 1.033 201 K CA -1.055 55.257 56.287 0.041 0.000 0.946 201 K CB 1.581 34.096 32.500 0.025 0.000 1.005 201 K HN 0.103 nan 8.250 nan 0.000 0.469 202 P HA 0.291 nan 4.420 nan 0.000 0.290 202 P C -1.295 175.873 177.300 -0.219 0.000 1.283 202 P CA -0.886 61.909 63.100 -0.508 0.000 0.869 202 P CB 1.046 32.171 31.700 -0.960 0.000 1.100 203 L N 2.677 123.823 121.223 -0.128 0.000 2.342 203 L HA 0.503 4.842 4.340 -0.001 0.000 0.276 203 L C -0.380 176.551 176.870 0.100 0.000 0.997 203 L CA -0.461 54.383 54.840 0.008 0.000 0.838 203 L CB 0.948 43.038 42.059 0.050 0.000 1.224 203 L HN 0.246 nan 8.230 nan 0.000 0.416 204 R N 4.262 124.802 120.500 0.067 0.000 2.474 204 R HA 0.733 5.072 4.340 -0.001 0.000 0.295 204 R C -1.402 175.005 176.300 0.179 0.000 0.980 204 R CA -0.916 55.259 56.100 0.126 0.000 0.934 204 R CB 1.826 32.156 30.300 0.051 0.000 1.101 204 R HN 0.577 nan 8.270 nan 0.000 0.469 205 L N 1.633 123.028 121.223 0.287 0.000 2.406 205 L HA 0.652 4.991 4.340 -0.001 0.000 0.272 205 L C -1.448 175.643 176.870 0.368 0.000 0.980 205 L CA -0.299 54.712 54.840 0.285 0.000 0.831 205 L CB 1.920 44.159 42.059 0.301 0.000 1.253 205 L HN 0.759 nan 8.230 nan 0.000 0.406 206 A N 5.026 127.997 122.820 0.251 0.000 2.330 206 A HA 0.831 5.151 4.320 -0.001 0.000 0.313 206 A C -1.352 176.363 177.584 0.218 0.000 1.124 206 A CA -0.538 51.641 52.037 0.237 0.000 0.774 206 A CB 1.514 20.587 19.000 0.122 0.000 1.198 206 A HN 0.550 nan 8.150 nan 0.000 0.465 207 V N 1.346 121.429 119.914 0.282 0.000 2.555 207 V HA 0.749 4.868 4.120 -0.001 0.000 0.302 207 V C 0.334 176.519 176.094 0.150 0.000 1.038 207 V CA -0.473 61.955 62.300 0.213 0.000 0.887 207 V CB 1.657 33.644 31.823 0.273 0.000 0.991 207 V HN 0.859 nan 8.190 nan 0.000 0.434 208 S N 3.293 119.053 115.700 0.099 0.000 2.548 208 S HA 0.887 5.356 4.470 -0.001 0.000 0.286 208 S C -1.305 173.332 174.600 0.061 0.000 1.098 208 S CA -0.409 57.836 58.200 0.074 0.000 0.930 208 S CB 1.512 64.743 63.200 0.052 0.000 1.070 208 S HN 0.498 nan 8.310 nan 0.000 0.480 209 L N 2.583 123.849 121.223 0.073 0.000 2.401 209 L HA 0.487 4.826 4.340 -0.001 0.000 0.266 209 L C 1.246 178.178 176.870 0.104 0.000 0.991 209 L CA -0.124 54.768 54.840 0.088 0.000 0.818 209 L CB 2.090 44.223 42.059 0.124 0.000 1.321 209 L HN 0.792 nan 8.230 nan 0.000 0.413 210 S N 1.480 117.260 115.700 0.133 0.000 2.378 210 S HA -0.125 4.344 4.470 -0.001 0.000 0.221 210 S C 0.479 175.071 174.600 -0.013 0.000 1.037 210 S CA 1.081 59.318 58.200 0.061 0.000 1.069 210 S CB -0.523 62.715 63.200 0.063 0.000 1.006 210 S HN 0.639 nan 8.310 nan 0.000 0.423 211 K N 0.966 121.290 120.400 -0.126 0.000 2.354 211 K HA 0.552 4.871 4.320 -0.001 0.000 0.238 211 K C 0.725 177.222 176.600 -0.171 0.000 1.068 211 K CA -0.418 55.709 56.287 -0.268 0.000 0.925 211 K CB 0.619 32.803 32.500 -0.527 0.000 1.286 211 K HN 0.251 nan 8.250 nan 0.000 0.500 212 E N -0.030 120.087 120.200 -0.138 0.000 2.364 212 E HA 0.135 4.484 4.350 -0.001 0.000 0.196 212 E C -0.095 176.538 176.600 0.054 0.000 0.990 212 E CA 0.295 56.714 56.400 0.032 0.000 0.886 212 E CB 0.271 29.994 29.700 0.037 0.000 0.866 212 E HN 0.461 nan 8.360 nan 0.000 0.493 213 I N 1.467 121.933 120.570 -0.173 0.000 2.465 213 I HA 0.361 4.530 4.170 -0.001 0.000 0.291 213 I C -1.265 174.581 176.117 -0.451 0.000 1.014 213 I CA -1.059 60.166 61.300 -0.126 0.000 1.093 213 I CB 1.336 39.280 38.000 -0.093 0.000 1.267 213 I HN 0.007 nan 8.210 nan 0.000 0.431 214 Y N 4.577 124.811 120.300 -0.110 0.000 2.485 214 Y HA 0.504 5.053 4.550 -0.001 0.000 0.345 214 Y C -0.423 175.376 175.900 -0.169 0.000 0.998 214 Y CA -0.669 57.291 58.100 -0.234 0.000 1.059 214 Y CB 1.616 39.949 38.460 -0.211 0.000 1.234 214 Y HN 0.284 nan 8.280 nan 0.000 0.461 215 Y N 0.781 121.095 120.300 0.023 0.000 2.354 215 Y HA 0.226 4.776 4.550 -0.001 0.000 0.322 215 Y C 0.673 176.503 175.900 -0.118 0.000 1.253 215 Y CA -1.306 56.757 58.100 -0.061 0.000 1.272 215 Y CB 0.342 38.816 38.460 0.025 0.000 1.255 215 Y HN 0.463 nan 8.280 nan 0.000 0.500 216 H N 0.771 119.878 119.070 0.061 0.000 2.964 216 H HA 0.177 4.732 4.556 -0.001 0.000 0.328 216 H C 1.219 176.573 175.328 0.044 0.000 1.030 216 H CA 1.497 57.523 56.048 -0.037 0.000 1.445 216 H CB 0.397 30.055 29.762 -0.174 0.000 1.449 216 H HN 0.931 nan 8.280 nan 0.000 0.581 217 G N 3.118 111.992 108.800 0.122 0.000 2.299 217 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.237 217 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.237 217 G C 0.454 175.398 174.900 0.072 0.000 1.027 217 G CA 0.245 45.401 45.100 0.094 0.000 0.619 217 G HN 0.627 nan 8.290 nan 0.000 0.513 218 E N 2.441 122.698 120.200 0.095 0.000 2.376 218 E HA 0.354 4.704 4.350 -0.001 0.000 0.266 218 E C -2.163 174.449 176.600 0.019 0.000 1.009 218 E CA -1.546 54.907 56.400 0.088 0.000 0.902 218 E CB 0.729 30.511 29.700 0.136 0.000 0.972 218 E HN 0.201 nan 8.360 nan 0.000 0.439 219 P HA 0.094 nan 4.420 nan 0.000 0.271 219 P C -0.746 176.478 177.300 -0.127 0.000 1.216 219 P CA 0.293 63.357 63.100 -0.060 0.000 0.771 219 P CB 0.415 32.098 31.700 -0.029 0.000 0.864 220 I N 5.876 126.261 120.570 -0.308 0.000 2.307 220 I HA 0.253 4.423 4.170 -0.001 0.000 0.289 220 I C -2.090 173.836 176.117 -0.319 0.000 1.021 220 I CA -2.381 58.568 61.300 -0.585 0.000 1.224 220 I CB 1.444 38.841 38.000 -1.006 0.000 1.376 220 I HN 0.131 nan 8.210 nan 0.000 0.470 221 P HA 0.155 nan 4.420 nan 0.000 0.280 221 P C -0.574 176.676 177.300 -0.083 0.000 1.386 221 P CA -0.251 62.797 63.100 -0.086 0.000 0.899 221 P CB 0.586 32.275 31.700 -0.019 0.000 1.098 222 V N 2.913 122.771 119.914 -0.094 0.000 2.407 222 V HA 0.417 4.536 4.120 -0.001 0.000 0.278 222 V C 0.580 176.662 176.094 -0.020 0.000 1.037 222 V CA -0.168 62.095 62.300 -0.061 0.000 0.900 222 V CB 1.092 32.873 31.823 -0.071 0.000 0.983 222 V HN 0.348 nan 8.190 nan 0.000 0.459 223 T N 4.562 119.119 114.554 0.006 0.000 2.772 223 T HA 0.541 4.891 4.350 -0.001 0.000 0.288 223 T C -0.180 174.542 174.700 0.036 0.000 0.994 223 T CA -0.306 61.804 62.100 0.017 0.000 0.951 223 T CB 1.319 70.200 68.868 0.021 0.000 0.933 223 T HN 0.472 nan 8.240 nan 0.000 0.447 224 V N 2.520 122.453 119.914 0.031 0.000 2.472 224 V HA 0.818 4.937 4.120 -0.001 0.000 0.290 224 V C 0.135 176.255 176.094 0.044 0.000 1.037 224 V CA -0.941 61.386 62.300 0.045 0.000 0.908 224 V CB 1.465 33.304 31.823 0.028 0.000 0.985 224 V HN 1.013 nan 8.190 nan 0.000 0.454 225 A N 4.370 127.228 122.820 0.062 0.000 2.545 225 A HA 0.723 5.042 4.320 -0.001 0.000 0.300 225 A C -0.873 176.748 177.584 0.062 0.000 1.252 225 A CA -0.416 51.653 52.037 0.053 0.000 0.753 225 A CB 1.035 20.067 19.000 0.053 0.000 1.144 225 A HN 0.642 nan 8.150 nan 0.000 0.457 226 V N 2.213 122.153 119.914 0.043 0.000 2.350 226 V HA 0.401 4.520 4.120 -0.001 0.000 0.276 226 V C 0.327 176.438 176.094 0.029 0.000 1.028 226 V CA -0.146 62.178 62.300 0.041 0.000 0.860 226 V CB 1.238 33.073 31.823 0.021 0.000 0.990 226 V HN 0.751 nan 8.190 nan 0.000 0.453 227 T N 4.308 118.881 114.554 0.032 0.000 3.145 227 T HA 0.162 4.511 4.350 -0.001 0.000 0.362 227 T C 0.374 175.076 174.700 0.002 0.000 1.340 227 T CA -0.245 61.863 62.100 0.014 0.000 1.069 227 T CB -0.406 68.469 68.868 0.011 0.000 1.129 227 T HN 0.593 nan 8.240 nan 0.000 0.585 228 N N 1.904 120.603 118.700 -0.001 0.000 2.466 228 N HA 0.055 4.794 4.740 -0.001 0.000 0.263 228 N C 0.593 176.095 175.510 -0.015 0.000 1.178 228 N CA -0.203 52.841 53.050 -0.009 0.000 0.983 228 N CB 0.319 38.800 38.487 -0.010 0.000 1.331 228 N HN 0.265 nan 8.380 nan 0.000 0.500 229 S N 0.413 116.097 115.700 -0.026 0.000 2.577 229 S HA 0.018 4.487 4.470 -0.001 0.000 0.219 229 S C 0.966 175.553 174.600 -0.022 0.000 0.962 229 S CA -0.367 57.818 58.200 -0.026 0.000 0.921 229 S CB -0.085 63.091 63.200 -0.041 0.000 0.789 229 S HN 0.761 nan 8.310 nan 0.000 0.497 230 T N -0.259 114.284 114.554 -0.019 0.000 2.814 230 T HA 0.361 4.710 4.350 -0.001 0.000 0.284 230 T C 0.729 175.426 174.700 -0.004 0.000 0.998 230 T CA -0.565 61.529 62.100 -0.009 0.000 0.935 230 T CB 1.012 69.876 68.868 -0.008 0.000 1.167 230 T HN 0.070 nan 8.240 nan 0.000 0.545 231 E N -0.342 119.859 120.200 0.002 0.000 2.400 231 E HA 0.113 4.462 4.350 -0.001 0.000 0.195 231 E C 0.219 176.818 176.600 -0.002 0.000 1.012 231 E CA 0.124 56.526 56.400 0.002 0.000 0.875 231 E CB 0.261 29.964 29.700 0.007 0.000 0.859 231 E HN 0.454 nan 8.360 nan 0.000 0.498 232 K N -0.099 120.299 120.400 -0.004 0.000 2.127 232 K HA 0.257 4.577 4.320 -0.001 0.000 0.240 232 K C -0.418 176.174 176.600 -0.014 0.000 1.024 232 K CA -0.101 56.180 56.287 -0.009 0.000 0.918 232 K CB 1.505 33.997 32.500 -0.012 0.000 1.108 232 K HN -0.206 nan 8.250 nan 0.000 0.485 233 T N 0.398 114.942 114.554 -0.017 0.000 2.829 233 T HA 0.277 4.626 4.350 -0.001 0.000 0.280 233 T C -0.815 173.869 174.700 -0.027 0.000 0.999 233 T CA -0.766 61.323 62.100 -0.019 0.000 0.983 233 T CB 1.281 70.140 68.868 -0.015 0.000 0.968 233 T HN 0.134 nan 8.240 nan 0.000 0.446 234 V N 5.082 124.978 119.914 -0.029 0.000 2.352 234 V HA 0.121 4.240 4.120 -0.001 0.000 0.253 234 V C 1.507 177.582 176.094 -0.032 0.000 1.083 234 V CA 0.019 62.296 62.300 -0.039 0.000 0.993 234 V CB 0.053 31.853 31.823 -0.039 0.000 1.111 234 V HN 0.822 nan 8.190 nan 0.000 0.490 235 K N 2.720 123.100 120.400 -0.033 0.000 2.211 235 K HA 0.029 4.349 4.320 -0.001 0.000 0.203 235 K C 0.839 177.422 176.600 -0.028 0.000 1.050 235 K CA 0.908 57.179 56.287 -0.027 0.000 0.945 235 K CB 0.273 32.757 32.500 -0.026 0.000 0.732 235 K HN 0.436 nan 8.250 nan 0.000 0.451 236 K N 0.274 120.653 120.400 -0.035 0.000 2.536 236 K HA 0.431 4.750 4.320 -0.001 0.000 0.269 236 K C -1.638 174.937 176.600 -0.041 0.000 0.965 236 K CA -0.590 55.676 56.287 -0.034 0.000 0.860 236 K CB 1.919 34.400 32.500 -0.033 0.000 1.423 236 K HN -0.134 nan 8.250 nan 0.000 0.438 237 I N 2.574 123.123 120.570 -0.035 0.000 2.500 237 I HA 0.283 4.452 4.170 -0.001 0.000 0.286 237 I C -0.940 175.157 176.117 -0.033 0.000 1.063 237 I CA -0.644 60.634 61.300 -0.037 0.000 1.062 237 I CB 2.111 40.094 38.000 -0.028 0.000 1.223 237 I HN 0.319 nan 8.210 nan 0.000 0.435 238 K N 5.147 125.524 120.400 -0.038 0.000 2.244 238 K HA 0.731 5.050 4.320 -0.001 0.000 0.260 238 K C -1.366 175.217 176.600 -0.028 0.000 0.951 238 K CA -0.509 55.760 56.287 -0.031 0.000 0.826 238 K CB 1.945 34.426 32.500 -0.032 0.000 1.108 238 K HN 0.300 nan 8.250 nan 0.000 0.433 239 V N 6.318 126.220 119.914 -0.020 0.000 2.443 239 V HA 0.463 4.582 4.120 -0.001 0.000 0.293 239 V C -0.907 175.183 176.094 -0.008 0.000 1.021 239 V CA -0.876 61.415 62.300 -0.016 0.000 0.848 239 V CB 0.801 32.612 31.823 -0.021 0.000 0.998 239 V HN 0.642 nan 8.190 nan 0.000 0.424 240 L N 3.259 124.486 121.223 0.007 0.000 2.393 240 L HA 0.915 5.254 4.340 -0.001 0.000 0.260 240 L C -0.741 176.166 176.870 0.061 0.000 1.002 240 L CA -1.040 53.815 54.840 0.024 0.000 0.818 240 L CB 2.216 44.289 42.059 0.023 0.000 1.369 240 L HN 0.211 nan 8.230 nan 0.000 0.412 241 V N 1.158 121.124 119.914 0.087 0.000 2.406 241 V HA 0.383 4.502 4.120 -0.001 0.000 0.272 241 V C -0.037 176.159 176.094 0.170 0.000 1.043 241 V CA -0.215 62.192 62.300 0.178 0.000 0.915 241 V CB 0.951 32.895 31.823 0.203 0.000 0.988 241 V HN 0.789 nan 8.190 nan 0.000 0.466 242 E N 3.681 123.981 120.200 0.167 0.000 2.183 242 E HA 0.372 4.722 4.350 -0.001 0.000 0.271 242 E C -0.755 175.860 176.600 0.025 0.000 0.919 242 E CA -0.576 55.875 56.400 0.085 0.000 0.781 242 E CB 2.453 32.181 29.700 0.046 0.000 1.140 242 E HN 0.625 nan 8.360 nan 0.000 0.402 243 Q N 2.657 122.418 119.800 -0.065 0.000 2.290 243 Q HA 0.338 4.677 4.340 -0.001 0.000 0.259 243 Q C -1.345 174.484 176.000 -0.286 0.000 0.941 243 Q CA -0.608 54.989 55.803 -0.344 0.000 0.912 243 Q CB 1.468 30.030 28.738 -0.293 0.000 1.244 243 Q HN 0.310 nan 8.270 nan 0.000 0.441 244 V N 4.098 123.808 119.914 -0.341 0.000 2.313 244 V HA 0.314 4.433 4.120 -0.001 0.000 0.278 244 V C -0.196 175.762 176.094 -0.226 0.000 1.017 244 V CA -0.587 61.560 62.300 -0.255 0.000 0.823 244 V CB 1.353 33.090 31.823 -0.143 0.000 1.010 244 V HN 0.783 nan 8.190 nan 0.000 0.443 245 T N 4.078 118.513 114.554 -0.198 0.000 2.875 245 T HA 0.457 4.806 4.350 -0.001 0.000 0.284 245 T C -0.152 174.567 174.700 0.031 0.000 0.995 245 T CA -0.462 61.589 62.100 -0.082 0.000 1.060 245 T CB 0.898 69.702 68.868 -0.106 0.000 0.967 245 T HN 0.676 nan 8.240 nan 0.000 0.476 246 N N 1.107 119.870 118.700 0.107 0.000 2.607 246 N HA 0.357 5.096 4.740 -0.001 0.000 0.271 246 N C -1.071 174.545 175.510 0.177 0.000 1.142 246 N CA -0.366 52.800 53.050 0.193 0.000 0.810 246 N CB 1.135 39.731 38.487 0.183 0.000 1.306 246 N HN 0.311 nan 8.380 nan 0.000 0.536 247 V N 2.483 122.542 119.914 0.242 0.000 2.529 247 V HA 0.038 4.157 4.120 -0.001 0.000 0.292 247 V C 1.132 177.295 176.094 0.114 0.000 1.028 247 V CA 0.091 62.533 62.300 0.238 0.000 1.074 247 V CB 0.891 32.950 31.823 0.393 0.000 0.958 247 V HN 0.567 nan 8.190 nan 0.000 0.481 248 V N 3.286 123.205 119.914 0.009 0.000 3.070 248 V HA 0.394 4.513 4.120 -0.001 0.000 0.345 248 V C 0.412 176.412 176.094 -0.156 0.000 1.403 248 V CA 0.377 62.643 62.300 -0.056 0.000 1.155 248 V CB 0.519 32.319 31.823 -0.038 0.000 1.140 248 V HN 0.570 nan 8.190 nan 0.000 0.505 249 L N -0.519 120.560 121.223 -0.241 0.000 2.738 249 L HA 0.480 4.819 4.340 -0.001 0.000 0.175 249 L C 1.907 178.659 176.870 -0.196 0.000 1.125 249 L CA 1.429 56.088 54.840 -0.302 0.000 0.857 249 L CB -0.350 41.219 42.059 -0.817 0.000 1.300 249 L HN 0.355 nan 8.230 nan 0.000 0.499 250 Y N -0.180 119.960 120.300 -0.267 0.000 2.436 250 Y HA 0.314 4.864 4.550 -0.001 0.000 0.288 250 Y C 0.512 176.112 175.900 -0.500 0.000 1.112 250 Y CA 0.366 58.109 58.100 -0.595 0.000 1.220 250 Y CB 0.493 38.547 38.460 -0.676 0.000 1.073 250 Y HN 0.207 nan 8.280 nan 0.000 0.552 251 S N -0.186 115.260 115.700 -0.424 0.000 2.562 251 S HA 0.283 4.752 4.470 -0.001 0.000 0.274 251 S C -0.572 173.980 174.600 -0.081 0.000 1.160 251 S CA -0.345 57.639 58.200 -0.360 0.000 0.933 251 S CB 0.659 63.613 63.200 -0.409 0.000 1.100 251 S HN 0.390 nan 8.310 nan 0.000 0.468 252 S N 2.216 117.875 115.700 -0.070 0.000 3.829 252 S HA 0.239 4.709 4.470 -0.001 0.000 0.250 252 S C -0.363 174.284 174.600 0.079 0.000 1.263 252 S CA -0.306 57.902 58.200 0.014 0.000 0.955 252 S CB -0.982 62.205 63.200 -0.023 0.000 1.611 252 S HN 0.668 nan 8.310 nan 0.000 0.483 253 D N 1.766 122.271 120.400 0.175 0.000 2.313 253 D HA 0.383 5.022 4.640 -0.001 0.000 0.247 253 D C -0.648 175.782 176.300 0.218 0.000 1.094 253 D CA -0.025 54.087 54.000 0.185 0.000 0.925 253 D CB 0.510 41.531 40.800 0.367 0.000 1.188 253 D HN 0.640 nan 8.370 nan 0.000 0.430 254 Y N 0.876 121.083 120.300 -0.156 0.000 2.457 254 Y HA 0.431 4.981 4.550 -0.001 0.000 0.343 254 Y C -1.800 173.909 175.900 -0.318 0.000 0.994 254 Y CA -0.775 57.269 58.100 -0.093 0.000 1.031 254 Y CB 1.044 39.459 38.460 -0.075 0.000 1.246 254 Y HN 0.281 nan 8.280 nan 0.000 0.449 255 Y N 5.562 125.450 120.300 -0.688 0.000 2.524 255 Y HA 0.710 5.259 4.550 -0.001 0.000 0.347 255 Y C -0.930 174.585 175.900 -0.642 0.000 1.005 255 Y CA -1.408 56.396 58.100 -0.493 0.000 1.025 255 Y CB 2.116 40.436 38.460 -0.234 0.000 1.275 255 Y HN 0.432 nan 8.280 nan 0.000 0.460 256 I N 3.760 124.204 120.570 -0.210 0.000 2.540 256 I HA 0.369 4.538 4.170 -0.001 0.000 0.280 256 I C -1.231 174.862 176.117 -0.039 0.000 1.083 256 I CA -0.819 60.392 61.300 -0.148 0.000 1.080 256 I CB 1.202 39.154 38.000 -0.080 0.000 1.205 256 I HN 0.384 nan 8.210 nan 0.000 0.459 257 K N 3.335 123.717 120.400 -0.030 0.000 2.328 257 K HA 0.579 4.899 4.320 -0.001 0.000 0.246 257 K C -0.496 176.116 176.600 0.019 0.000 0.955 257 K CA -0.822 55.468 56.287 0.006 0.000 0.817 257 K CB 2.437 34.946 32.500 0.015 0.000 1.208 257 K HN 0.306 nan 8.250 nan 0.000 0.432 258 T N 1.421 115.994 114.554 0.032 0.000 2.749 258 T HA 0.159 4.508 4.350 -0.001 0.000 0.295 258 T C 1.079 175.815 174.700 0.059 0.000 0.936 258 T CA -0.477 61.651 62.100 0.047 0.000 1.060 258 T CB 0.292 69.181 68.868 0.035 0.000 0.904 258 T HN 0.428 nan 8.240 nan 0.000 0.500 259 V N 0.380 120.348 119.914 0.090 0.000 3.319 259 V HA 0.817 4.937 4.120 -0.001 0.000 0.317 259 V C 0.317 176.459 176.094 0.080 0.000 1.411 259 V CA -0.202 62.158 62.300 0.100 0.000 1.112 259 V CB -0.987 30.935 31.823 0.166 0.000 1.031 259 V HN 0.979 nan 8.190 nan 0.000 0.448 260 A N -0.521 122.337 122.820 0.063 0.000 2.586 260 A HA 0.934 5.254 4.320 -0.001 0.000 0.296 260 A C -0.776 176.824 177.584 0.028 0.000 1.040 260 A CA 0.092 52.152 52.037 0.038 0.000 0.701 260 A CB 0.758 19.776 19.000 0.030 0.000 1.277 260 A HN 1.935 nan 8.150 nan 0.000 0.413 261 A N 0.432 123.259 122.820 0.011 0.000 2.597 261 A HA 0.865 5.184 4.320 -0.001 0.000 0.292 261 A C -1.062 176.519 177.584 -0.005 0.000 1.057 261 A CA 0.017 52.057 52.037 0.004 0.000 0.674 261 A CB 1.453 20.458 19.000 0.008 0.000 1.278 261 A HN 1.363 nan 8.150 nan 0.000 0.416 262 E N 0.589 120.783 120.200 -0.010 0.000 2.565 262 E HA 0.354 4.703 4.350 -0.001 0.000 0.343 262 E C -0.983 175.608 176.600 -0.014 0.000 0.968 262 E CA -0.050 56.342 56.400 -0.013 0.000 0.773 262 E CB 0.839 30.528 29.700 -0.019 0.000 1.513 262 E HN 0.757 nan 8.360 nan 0.000 0.384 263 E N 1.886 122.078 120.200 -0.013 0.000 2.214 263 E HA 0.842 5.191 4.350 -0.001 0.000 0.274 263 E C -0.924 175.667 176.600 -0.015 0.000 0.977 263 E CA -1.095 55.296 56.400 -0.015 0.000 0.827 263 E CB 2.041 31.732 29.700 -0.015 0.000 1.130 263 E HN 0.253 nan 8.360 nan 0.000 0.394 264 A N 2.676 125.486 122.820 -0.017 0.000 2.488 264 A HA 0.333 4.652 4.320 -0.001 0.000 0.298 264 A C -1.305 176.269 177.584 -0.017 0.000 1.044 264 A CA -1.043 50.985 52.037 -0.015 0.000 0.693 264 A CB 1.596 20.587 19.000 -0.014 0.000 1.272 264 A HN 0.611 nan 8.150 nan 0.000 0.402 265 Q N 2.088 121.879 119.800 -0.015 0.000 3.181 265 Q HA 0.270 4.609 4.340 -0.001 0.000 0.293 265 Q C 0.071 176.062 176.000 -0.015 0.000 1.406 265 Q CA -0.082 55.711 55.803 -0.016 0.000 1.026 265 Q CB -0.132 28.597 28.738 -0.014 0.000 1.630 265 Q HN 0.619 nan 8.270 nan 0.000 0.553 266 E N 0.971 121.161 120.200 -0.017 0.000 2.435 266 E HA 0.176 4.525 4.350 -0.001 0.000 0.254 266 E C -0.312 176.279 176.600 -0.015 0.000 1.289 266 E CA -0.089 56.302 56.400 -0.015 0.000 0.983 266 E CB 0.413 30.104 29.700 -0.015 0.000 1.010 266 E HN -0.009 nan 8.360 nan 0.000 0.509 267 K N 0.084 120.476 120.400 -0.013 0.000 2.668 267 K HA 0.296 4.615 4.320 -0.001 0.000 0.246 267 K C -1.729 174.865 176.600 -0.011 0.000 0.976 267 K CA -0.326 55.954 56.287 -0.012 0.000 0.902 267 K CB 1.171 33.665 32.500 -0.010 0.000 1.172 267 K HN 0.152 nan 8.250 nan 0.000 0.452 268 V N 6.489 126.396 119.914 -0.013 0.000 2.289 268 V HA 0.437 4.557 4.120 -0.001 0.000 0.272 268 V C -2.120 173.967 176.094 -0.011 0.000 1.026 268 V CA -1.579 60.715 62.300 -0.011 0.000 0.807 268 V CB 0.787 32.603 31.823 -0.011 0.000 1.044 268 V HN 0.623 nan 8.190 nan 0.000 0.443 269 P HA 0.411 nan 4.420 nan 0.000 0.279 269 P C -2.813 174.483 177.300 -0.007 0.000 1.276 269 P CA -2.215 60.880 63.100 -0.008 0.000 0.801 269 P CB 0.180 31.877 31.700 -0.006 0.000 1.127 270 P HA -0.091 nan 4.420 nan 0.000 0.266 270 P C 0.250 177.547 177.300 -0.004 0.000 1.186 270 P CA 0.950 64.047 63.100 -0.005 0.000 0.767 270 P CB -0.384 31.314 31.700 -0.002 0.000 0.820 271 N N -1.362 117.335 118.700 -0.004 0.000 2.693 271 N HA -0.180 4.560 4.740 -0.001 0.000 0.249 271 N C -0.568 174.941 175.510 -0.002 0.000 1.119 271 N CA 1.568 54.617 53.050 -0.003 0.000 0.717 271 N CB -1.477 37.009 38.487 -0.001 0.000 1.071 271 N HN 0.556 nan 8.380 nan 0.000 0.555 272 S N -2.145 113.553 115.700 -0.003 0.000 2.536 272 S HA 0.759 5.228 4.470 -0.001 0.000 0.287 272 S C -0.327 174.273 174.600 -0.001 0.000 1.101 272 S CA -0.051 58.148 58.200 -0.002 0.000 0.950 272 S CB 2.731 65.930 63.200 -0.002 0.000 1.056 272 S HN 0.301 nan 8.310 nan 0.000 0.481 273 S N 2.954 118.655 115.700 0.001 0.000 2.513 273 S HA 0.799 5.268 4.470 -0.001 0.000 0.299 273 S C -1.137 173.466 174.600 0.005 0.000 1.087 273 S CA -0.759 57.444 58.200 0.005 0.000 1.012 273 S CB 1.206 64.410 63.200 0.007 0.000 1.044 273 S HN 1.062 nan 8.310 nan 0.000 0.485 274 L N 2.920 124.148 121.223 0.007 0.000 2.401 274 L HA 0.791 5.130 4.340 -0.001 0.000 0.266 274 L C -1.244 175.633 176.870 0.011 0.000 0.991 274 L CA -0.090 54.754 54.840 0.006 0.000 0.818 274 L CB 2.421 44.482 42.059 0.002 0.000 1.321 274 L HN 0.793 nan 8.230 nan 0.000 0.413 275 T N 3.544 118.104 114.554 0.010 0.000 2.906 275 T HA 0.417 4.766 4.350 -0.001 0.000 0.302 275 T C -0.804 173.901 174.700 0.008 0.000 1.002 275 T CA -0.603 61.505 62.100 0.013 0.000 0.988 275 T CB 1.251 70.128 68.868 0.014 0.000 0.972 275 T HN 0.461 nan 8.240 nan 0.000 0.447 276 K N 1.499 121.904 120.400 0.008 0.000 2.281 276 K HA 0.706 5.025 4.320 -0.001 0.000 0.242 276 K C -0.764 175.837 176.600 0.001 0.000 0.971 276 K CA -0.784 55.504 56.287 0.002 0.000 0.834 276 K CB 1.778 34.277 32.500 -0.002 0.000 1.181 276 K HN 0.411 nan 8.250 nan 0.000 0.435 277 T N 2.933 117.485 114.554 -0.004 0.000 2.934 277 T HA 0.339 4.688 4.350 -0.001 0.000 0.328 277 T C -0.642 174.047 174.700 -0.017 0.000 1.068 277 T CA -0.604 61.491 62.100 -0.009 0.000 1.018 277 T CB 0.269 69.134 68.868 -0.006 0.000 1.009 277 T HN 0.248 nan 8.240 nan 0.000 0.471 278 L N 1.944 123.152 121.223 -0.025 0.000 2.448 278 L HA 0.717 5.056 4.340 -0.001 0.000 0.258 278 L C 0.800 177.640 176.870 -0.051 0.000 1.104 278 L CA -0.305 54.515 54.840 -0.033 0.000 0.800 278 L CB 0.981 43.020 42.059 -0.034 0.000 1.241 278 L HN 0.426 nan 8.230 nan 0.000 0.472 279 T N 1.554 116.075 114.554 -0.056 0.000 3.031 279 T HA 0.666 5.015 4.350 -0.001 0.000 0.305 279 T C -0.974 173.678 174.700 -0.080 0.000 0.985 279 T CA -0.373 61.682 62.100 -0.076 0.000 1.008 279 T CB 0.590 69.426 68.868 -0.054 0.000 1.005 279 T HN 0.210 nan 8.240 nan 0.000 0.444 280 L N 2.871 124.022 121.223 -0.120 0.000 2.342 280 L HA 0.867 5.206 4.340 -0.001 0.000 0.271 280 L C -0.566 176.228 176.870 -0.128 0.000 1.008 280 L CA -1.088 53.690 54.840 -0.103 0.000 0.818 280 L CB 2.136 44.137 42.059 -0.097 0.000 1.296 280 L HN 0.294 nan 8.230 nan 0.000 0.427 281 V N 2.488 122.356 119.914 -0.077 0.000 2.385 281 V HA 0.328 4.448 4.120 -0.001 0.000 0.277 281 V C -2.307 173.770 176.094 -0.028 0.000 1.012 281 V CA -1.248 61.012 62.300 -0.066 0.000 0.832 281 V CB 1.615 33.419 31.823 -0.033 0.000 1.028 281 V HN 0.578 nan 8.190 nan 0.000 0.436 282 P HA 0.384 nan 4.420 nan 0.000 0.276 282 P C -1.000 176.324 177.300 0.039 0.000 1.264 282 P CA 0.127 63.240 63.100 0.021 0.000 0.769 282 P CB 1.032 32.753 31.700 0.035 0.000 0.840 283 L N 2.996 124.252 121.223 0.055 0.000 2.376 283 L HA 0.349 4.688 4.340 -0.001 0.000 0.258 283 L C 1.459 178.369 176.870 0.065 0.000 1.013 283 L CA -0.994 53.885 54.840 0.066 0.000 0.822 283 L CB 1.638 43.727 42.059 0.051 0.000 1.388 283 L HN 0.081 nan 8.230 nan 0.000 0.413 284 L N 1.863 123.124 121.223 0.063 0.000 2.156 284 L HA 0.057 4.396 4.340 -0.001 0.000 0.208 284 L C 2.245 179.138 176.870 0.039 0.000 1.095 284 L CA 2.122 56.994 54.840 0.053 0.000 0.770 284 L CB -0.424 41.662 42.059 0.045 0.000 0.914 284 L HN 0.804 nan 8.230 nan 0.000 0.439 285 A N -0.837 122.006 122.820 0.037 0.000 2.121 285 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 285 A C 1.944 179.544 177.584 0.027 0.000 1.154 285 A CA 1.144 53.199 52.037 0.030 0.000 0.679 285 A CB -0.718 18.299 19.000 0.029 0.000 0.795 285 A HN 0.538 nan 8.150 nan 0.000 0.458 286 N N 0.688 119.407 118.700 0.031 0.000 2.094 286 N HA -0.097 4.643 4.740 -0.001 0.000 0.191 286 N C 0.515 176.040 175.510 0.024 0.000 1.023 286 N CA 1.029 54.095 53.050 0.028 0.000 0.857 286 N CB -0.232 38.276 38.487 0.034 0.000 1.013 286 N HN 0.533 nan 8.380 nan 0.000 0.426 287 N N -0.509 118.206 118.700 0.026 0.000 2.292 287 N HA 0.218 4.957 4.740 -0.001 0.000 0.303 287 N C 0.230 175.751 175.510 0.019 0.000 1.140 287 N CA -0.406 52.657 53.050 0.022 0.000 0.788 287 N CB 1.597 40.098 38.487 0.024 0.000 1.361 287 N HN -0.208 nan 8.380 nan 0.000 0.489 288 R N 0.473 120.982 120.500 0.015 0.000 2.153 288 R HA -0.002 4.337 4.340 -0.001 0.000 0.218 288 R C -0.109 176.198 176.300 0.010 0.000 1.072 288 R CA 0.679 56.787 56.100 0.012 0.000 0.990 288 R CB -0.207 30.099 30.300 0.010 0.000 0.889 288 R HN 0.532 nan 8.270 nan 0.000 0.452 289 E N 0.701 120.908 120.200 0.011 0.000 2.003 289 E HA 0.052 4.402 4.350 -0.001 0.000 0.279 289 E C -0.032 176.572 176.600 0.007 0.000 1.132 289 E CA 0.257 56.662 56.400 0.009 0.000 0.888 289 E CB 0.383 30.090 29.700 0.012 0.000 1.056 289 E HN 0.013 nan 8.360 nan 0.000 0.399 290 R N 3.069 123.569 120.500 0.001 0.000 2.334 290 R HA 0.230 4.570 4.340 -0.001 0.000 0.216 290 R C 0.202 176.490 176.300 -0.020 0.000 0.905 290 R CA -0.139 55.958 56.100 -0.005 0.000 1.064 290 R CB 0.475 30.770 30.300 -0.007 0.000 1.046 290 R HN 0.217 nan 8.270 nan 0.000 0.508 291 R N 0.039 120.529 120.500 -0.016 0.000 2.308 291 R HA 0.224 4.563 4.340 -0.001 0.000 0.305 291 R C 0.517 176.808 176.300 -0.016 0.000 1.053 291 R CA 0.634 56.721 56.100 -0.022 0.000 0.957 291 R CB 1.333 31.628 30.300 -0.009 0.000 1.022 291 R HN 0.348 nan 8.270 nan 0.000 0.461 292 G N 2.533 111.303 108.800 -0.050 0.000 2.238 292 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 292 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 292 G C 0.253 175.055 174.900 -0.163 0.000 0.996 292 G CA 0.039 45.115 45.100 -0.041 0.000 0.632 292 G HN 0.592 nan 8.290 nan 0.000 0.503 293 I N -1.062 119.426 120.570 -0.136 0.000 3.076 293 I HA 0.867 5.036 4.170 -0.001 0.000 0.313 293 I C 0.425 176.444 176.117 -0.164 0.000 1.053 293 I CA -1.038 60.181 61.300 -0.135 0.000 1.048 293 I CB 2.016 39.990 38.000 -0.042 0.000 1.264 293 I HN 0.347 nan 8.210 nan 0.000 0.498 294 A N 3.384 126.131 122.820 -0.123 0.000 2.280 294 A HA 0.688 5.007 4.320 -0.001 0.000 0.320 294 A C -0.496 177.088 177.584 0.000 0.000 1.366 294 A CA -0.393 51.593 52.037 -0.084 0.000 0.938 294 A CB -0.039 18.908 19.000 -0.089 0.000 1.157 294 A HN 0.561 nan 8.150 nan 0.000 0.536 295 L N 1.227 122.449 121.223 -0.000 0.000 2.635 295 L HA 0.477 4.816 4.340 -0.001 0.000 0.250 295 L C 1.268 178.169 176.870 0.051 0.000 1.117 295 L CA -0.026 54.833 54.840 0.031 0.000 0.834 295 L CB 0.570 42.635 42.059 0.010 0.000 1.544 295 L HN 0.729 nan 8.230 nan 0.000 0.511 296 D N -2.202 118.232 120.400 0.056 0.000 2.433 296 D HA 0.284 4.923 4.640 -0.001 0.000 0.211 296 D C 0.402 176.749 176.300 0.078 0.000 1.114 296 D CA 0.345 54.391 54.000 0.076 0.000 0.837 296 D CB 0.643 41.486 40.800 0.071 0.000 0.984 296 D HN 0.504 nan 8.370 nan 0.000 0.505 297 G N -0.431 108.403 108.800 0.057 0.000 2.815 297 G HA2 0.357 4.316 3.960 -0.001 0.000 0.305 297 G HA3 0.357 4.316 3.960 -0.001 0.000 0.305 297 G C -1.083 173.815 174.900 -0.005 0.000 1.277 297 G CA -0.854 44.285 45.100 0.065 0.000 0.795 297 G HN -0.087 nan 8.290 nan 0.000 0.528 298 K N 0.313 120.664 120.400 -0.082 0.000 2.270 298 K HA 0.238 4.557 4.320 -0.001 0.000 0.276 298 K C 1.155 177.645 176.600 -0.183 0.000 1.023 298 K CA -0.569 55.569 56.287 -0.249 0.000 0.955 298 K CB 2.276 34.376 32.500 -0.666 0.000 0.975 298 K HN 0.435 nan 8.250 nan 0.000 0.471 299 I N 2.592 123.078 120.570 -0.141 0.000 2.657 299 I HA -0.310 3.859 4.170 -0.001 0.000 0.261 299 I C 2.124 178.198 176.117 -0.071 0.000 1.212 299 I CA 1.593 62.842 61.300 -0.084 0.000 1.453 299 I CB 0.169 38.126 38.000 -0.072 0.000 1.092 299 I HN 0.549 nan 8.210 nan 0.000 0.452 300 K N -0.843 119.482 120.400 -0.124 0.000 2.276 300 K HA -0.006 4.313 4.320 -0.001 0.000 0.198 300 K C 0.446 177.078 176.600 0.053 0.000 1.052 300 K CA 0.032 56.287 56.287 -0.053 0.000 0.984 300 K CB -0.395 32.066 32.500 -0.066 0.000 0.836 300 K HN 0.203 nan 8.250 nan 0.000 0.490 301 H N 2.591 121.659 119.070 -0.003 0.000 2.972 301 H HA 0.012 4.568 4.556 -0.001 0.000 0.343 301 H C 1.104 176.431 175.328 -0.002 0.000 1.054 301 H CA 0.354 56.400 56.048 -0.004 0.000 1.412 301 H CB 1.106 30.864 29.762 -0.007 0.000 1.385 301 H HN 0.376 nan 8.280 nan 0.000 0.600 302 E N 1.449 121.722 120.200 0.122 0.000 2.028 302 E HA -0.148 4.202 4.350 -0.001 0.000 0.190 302 E C 0.563 177.191 176.600 0.048 0.000 0.984 302 E CA 0.938 57.375 56.400 0.061 0.000 0.800 302 E CB 0.173 29.893 29.700 0.033 0.000 0.758 302 E HN 0.758 nan 8.360 nan 0.000 0.448 303 D N 0.517 120.938 120.400 0.034 0.000 2.355 303 D HA -0.048 4.592 4.640 -0.001 0.000 0.253 303 D C -0.231 176.086 176.300 0.028 0.000 1.187 303 D CA 0.266 54.275 54.000 0.015 0.000 0.900 303 D CB -0.158 40.632 40.800 -0.017 0.000 0.915 303 D HN -0.096 nan 8.370 nan 0.000 0.516 304 T N 1.835 116.422 114.554 0.055 0.000 2.799 304 T HA 0.311 4.660 4.350 -0.001 0.000 0.286 304 T C 0.354 175.072 174.700 0.029 0.000 0.973 304 T CA -0.718 61.413 62.100 0.051 0.000 1.035 304 T CB 1.257 70.165 68.868 0.067 0.000 0.932 304 T HN 0.306 nan 8.240 nan 0.000 0.469 305 N N 2.384 121.092 118.700 0.014 0.000 3.229 305 N HA 0.430 5.169 4.740 -0.001 0.000 0.315 305 N C -0.919 174.600 175.510 0.015 0.000 1.520 305 N CA -0.970 52.080 53.050 0.001 0.000 0.769 305 N CB 1.058 39.516 38.487 -0.049 0.000 1.766 305 N HN 0.305 nan 8.380 nan 0.000 0.618 306 L N 0.866 122.114 121.223 0.042 0.000 2.461 306 L HA 0.285 4.624 4.340 -0.001 0.000 0.272 306 L C 1.040 178.008 176.870 0.164 0.000 1.197 306 L CA -0.471 54.453 54.840 0.140 0.000 0.836 306 L CB 0.453 42.656 42.059 0.240 0.000 1.105 306 L HN 0.687 nan 8.230 nan 0.000 0.477 307 A N 2.888 125.835 122.820 0.212 0.000 2.366 307 A HA 0.405 4.724 4.320 -0.001 0.000 0.249 307 A C 0.215 178.015 177.584 0.361 0.000 1.084 307 A CA -0.325 51.841 52.037 0.215 0.000 0.794 307 A CB 0.279 19.371 19.000 0.153 0.000 1.034 307 A HN 0.723 nan 8.150 nan 0.000 0.491 308 S N 0.555 116.434 115.700 0.298 0.000 2.616 308 S HA 0.385 4.854 4.470 -0.001 0.000 0.277 308 S C 0.434 175.190 174.600 0.259 0.000 1.234 308 S CA -0.600 57.776 58.200 0.292 0.000 1.028 308 S CB 1.139 64.478 63.200 0.231 0.000 0.988 308 S HN 0.715 nan 8.310 nan 0.000 0.522 309 S N 2.325 118.175 115.700 0.251 0.000 2.563 309 S HA 0.045 4.514 4.470 -0.001 0.000 0.294 309 S C 0.571 175.240 174.600 0.116 0.000 1.279 309 S CA -0.008 58.299 58.200 0.180 0.000 1.069 309 S CB -0.050 63.233 63.200 0.139 0.000 0.828 309 S HN 0.677 nan 8.310 nan 0.000 0.497 310 T N 3.580 118.184 114.554 0.084 0.000 2.940 310 T HA 0.196 4.546 4.350 -0.001 0.000 0.309 310 T C 0.289 175.033 174.700 0.072 0.000 1.056 310 T CA 0.283 62.430 62.100 0.079 0.000 1.137 310 T CB -0.023 68.884 68.868 0.064 0.000 0.976 310 T HN 0.412 nan 8.240 nan 0.000 0.547 311 I N 3.696 124.311 120.570 0.074 0.000 2.595 311 I HA 0.312 4.481 4.170 -0.001 0.000 0.275 311 I C -0.106 176.049 176.117 0.064 0.000 1.092 311 I CA -0.277 61.063 61.300 0.067 0.000 1.145 311 I CB 0.610 38.651 38.000 0.068 0.000 1.276 311 I HN 0.517 nan 8.210 nan 0.000 0.497 312 I N 4.996 125.602 120.570 0.061 0.000 2.517 312 I HA 0.071 4.240 4.170 -0.001 0.000 0.285 312 I C 0.534 176.687 176.117 0.059 0.000 1.106 312 I CA -0.363 60.975 61.300 0.062 0.000 1.402 312 I CB 0.227 38.259 38.000 0.054 0.000 1.399 312 I HN 0.352 nan 8.210 nan 0.000 0.535 313 K N 5.141 125.581 120.400 0.067 0.000 2.295 313 K HA 0.092 4.411 4.320 -0.001 0.000 0.270 313 K C 0.297 176.931 176.600 0.057 0.000 1.011 313 K CA -0.287 56.038 56.287 0.063 0.000 0.953 313 K CB 0.314 32.860 32.500 0.075 0.000 0.956 313 K HN 0.381 nan 8.250 nan 0.000 0.477 314 E N 1.001 121.231 120.200 0.049 0.000 2.493 314 E HA -0.033 4.317 4.350 -0.001 0.000 0.255 314 E C 0.618 177.244 176.600 0.043 0.000 0.999 314 E CA 1.249 57.674 56.400 0.042 0.000 0.934 314 E CB 0.165 29.887 29.700 0.037 0.000 0.940 314 E HN 0.801 nan 8.360 nan 0.000 0.473 315 G N 3.976 112.798 108.800 0.036 0.000 2.175 315 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.244 315 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.244 315 G C 0.286 175.205 174.900 0.030 0.000 0.982 315 G CA -0.147 44.972 45.100 0.031 0.000 0.641 315 G HN 0.456 nan 8.290 nan 0.000 0.527 316 I N 1.222 121.816 120.570 0.040 0.000 2.488 316 I HA 0.386 4.556 4.170 -0.001 0.000 0.299 316 I C -0.092 176.042 176.117 0.028 0.000 0.984 316 I CA -1.240 60.084 61.300 0.040 0.000 1.250 316 I CB 1.449 39.494 38.000 0.075 0.000 1.389 316 I HN 0.056 nan 8.210 nan 0.000 0.488 317 D N 4.379 124.789 120.400 0.016 0.000 2.317 317 D HA 0.073 4.712 4.640 -0.001 0.000 0.252 317 D C 1.021 177.330 176.300 0.016 0.000 1.174 317 D CA -0.257 53.749 54.000 0.009 0.000 0.866 317 D CB 1.221 42.019 40.800 -0.004 0.000 1.127 317 D HN 0.488 nan 8.370 nan 0.000 0.467 318 K N 1.163 121.572 120.400 0.015 0.000 2.160 318 K HA -0.211 4.108 4.320 -0.001 0.000 0.206 318 K C 1.512 178.114 176.600 0.002 0.000 1.047 318 K CA 1.850 58.148 56.287 0.018 0.000 0.930 318 K CB -0.695 31.815 32.500 0.017 0.000 0.720 318 K HN 0.401 nan 8.250 nan 0.000 0.450 319 T N -0.535 114.010 114.554 -0.015 0.000 2.881 319 T HA -0.082 4.267 4.350 -0.001 0.000 0.270 319 T C 1.952 176.623 174.700 -0.047 0.000 1.068 319 T CA 1.103 63.177 62.100 -0.044 0.000 1.131 319 T CB -0.663 68.178 68.868 -0.044 0.000 0.871 319 T HN 0.063 nan 8.240 nan 0.000 0.479 320 V N 1.249 121.159 119.914 -0.007 0.000 3.026 320 V HA -0.046 4.073 4.120 -0.001 0.000 0.265 320 V C 2.309 178.430 176.094 0.045 0.000 1.121 320 V CA 1.057 63.371 62.300 0.022 0.000 1.142 320 V CB -0.850 30.997 31.823 0.040 0.000 0.730 320 V HN 0.462 nan 8.190 nan 0.000 0.503 321 M N -0.849 118.768 119.600 0.029 0.000 2.506 321 M HA 0.217 4.696 4.480 -0.001 0.000 0.260 321 M C 2.044 178.357 176.300 0.022 0.000 1.104 321 M CA 1.119 56.453 55.300 0.057 0.000 1.112 321 M CB -0.983 31.654 32.600 0.062 0.000 1.401 321 M HN 0.461 nan 8.290 nan 0.000 0.473 322 G N 1.585 110.314 108.800 -0.118 0.000 4.754 322 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.222 322 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.222 322 G C 0.432 175.234 174.900 -0.162 0.000 1.377 322 G CA 0.311 45.186 45.100 -0.374 0.000 0.942 322 G HN 0.441 nan 8.290 nan 0.000 0.671 323 I N 1.201 121.818 120.570 0.079 0.000 2.608 323 I HA 0.615 4.785 4.170 -0.001 0.000 0.295 323 I C -0.326 175.846 176.117 0.092 0.000 1.049 323 I CA -0.876 60.506 61.300 0.137 0.000 1.063 323 I CB 2.093 40.221 38.000 0.213 0.000 1.248 323 I HN 0.158 nan 8.210 nan 0.000 0.424 324 L N 6.065 127.332 121.223 0.074 0.000 2.319 324 L HA 0.584 4.923 4.340 -0.001 0.000 0.281 324 L C -0.705 176.172 176.870 0.013 0.000 1.005 324 L CA -0.801 54.069 54.840 0.050 0.000 0.828 324 L CB 1.744 43.833 42.059 0.049 0.000 1.227 324 L HN 0.270 nan 8.230 nan 0.000 0.415 325 V N 2.195 122.107 119.914 -0.004 0.000 2.547 325 V HA 0.719 4.838 4.120 -0.001 0.000 0.299 325 V C 0.026 176.044 176.094 -0.126 0.000 1.040 325 V CA -0.263 61.983 62.300 -0.090 0.000 0.913 325 V CB 1.978 33.773 31.823 -0.047 0.000 0.992 325 V HN 0.937 nan 8.190 nan 0.000 0.449 326 S N 3.281 118.797 115.700 -0.306 0.000 2.570 326 S HA 0.810 5.279 4.470 -0.001 0.000 0.270 326 S C -1.622 172.632 174.600 -0.577 0.000 1.149 326 S CA -0.846 57.190 58.200 -0.273 0.000 0.837 326 S CB 1.493 64.614 63.200 -0.132 0.000 1.124 326 S HN 0.413 nan 8.310 nan 0.000 0.465 327 Y N 0.638 120.740 120.300 -0.330 0.000 2.570 327 Y HA 0.742 5.291 4.550 -0.001 0.000 0.345 327 Y C 0.061 175.609 175.900 -0.586 0.000 1.014 327 Y CA -0.609 57.179 58.100 -0.520 0.000 1.063 327 Y CB 2.271 40.195 38.460 -0.894 0.000 1.272 327 Y HN 1.013 nan 8.280 nan 0.000 0.477 328 Q N 0.438 120.153 119.800 -0.141 0.000 2.738 328 Q HA 0.631 4.971 4.340 -0.001 0.000 0.301 328 Q C -2.238 173.974 176.000 0.353 0.000 0.901 328 Q CA -1.043 54.830 55.803 0.117 0.000 0.756 328 Q CB 2.148 30.935 28.738 0.082 0.000 1.463 328 Q HN 0.465 nan 8.270 nan 0.000 0.432 329 I N 1.311 122.074 120.570 0.321 0.000 2.389 329 I HA 0.435 4.604 4.170 -0.001 0.000 0.288 329 I C -0.658 175.528 176.117 0.114 0.000 0.999 329 I CA -0.617 60.809 61.300 0.210 0.000 1.129 329 I CB 1.571 39.660 38.000 0.148 0.000 1.288 329 I HN 0.607 nan 8.210 nan 0.000 0.444 330 K N 5.691 126.132 120.400 0.067 0.000 2.235 330 K HA 0.580 4.899 4.320 -0.001 0.000 0.266 330 K C -1.262 175.329 176.600 -0.016 0.000 0.980 330 K CA -0.520 55.775 56.287 0.013 0.000 0.849 330 K CB 2.127 34.634 32.500 0.011 0.000 1.098 330 K HN 0.315 nan 8.250 nan 0.000 0.445 331 V N 5.447 125.326 119.914 -0.058 0.000 2.349 331 V HA 0.295 4.414 4.120 -0.001 0.000 0.284 331 V C -0.578 175.452 176.094 -0.106 0.000 1.014 331 V CA -0.958 61.303 62.300 -0.065 0.000 0.826 331 V CB 1.165 32.959 31.823 -0.049 0.000 1.009 331 V HN 0.615 nan 8.190 nan 0.000 0.431 332 K N 6.093 126.438 120.400 -0.091 0.000 2.235 332 K HA 0.780 5.099 4.320 -0.001 0.000 0.266 332 K C -1.192 175.339 176.600 -0.115 0.000 0.980 332 K CA -0.654 55.562 56.287 -0.119 0.000 0.849 332 K CB 2.069 34.513 32.500 -0.094 0.000 1.098 332 K HN 0.461 nan 8.250 nan 0.000 0.445 333 L N 2.331 123.459 121.223 -0.158 0.000 2.295 333 L HA 0.328 4.667 4.340 -0.001 0.000 0.285 333 L C -0.209 176.578 176.870 -0.137 0.000 1.035 333 L CA -0.873 53.885 54.840 -0.138 0.000 0.806 333 L CB 1.532 43.496 42.059 -0.159 0.000 1.214 333 L HN 0.639 nan 8.230 nan 0.000 0.426 334 T N 1.961 116.457 114.554 -0.096 0.000 3.005 334 T HA 0.345 4.694 4.350 -0.001 0.000 0.323 334 T C 0.319 174.975 174.700 -0.074 0.000 1.131 334 T CA -0.484 61.567 62.100 -0.082 0.000 0.977 334 T CB 0.416 69.250 68.868 -0.058 0.000 1.055 334 T HN 0.206 nan 8.240 nan 0.000 0.562 335 V N 2.978 122.839 119.914 -0.088 0.000 3.003 335 V HA 0.505 4.624 4.120 -0.001 0.000 0.305 335 V C 0.692 176.757 176.094 -0.048 0.000 1.078 335 V CA -0.656 61.602 62.300 -0.070 0.000 1.083 335 V CB 1.243 33.017 31.823 -0.082 0.000 1.039 335 V HN 0.980 nan 8.190 nan 0.000 0.481 336 S N 1.131 116.810 115.700 -0.035 0.000 2.789 336 S HA 0.612 5.082 4.470 -0.001 0.000 0.286 336 S C -0.253 174.337 174.600 -0.017 0.000 1.153 336 S CA -0.206 57.979 58.200 -0.025 0.000 1.084 336 S CB 1.203 64.390 63.200 -0.022 0.000 1.036 336 S HN 1.185 nan 8.310 nan 0.000 0.484 337 G N 2.939 111.731 108.800 -0.013 0.000 3.102 337 G HA2 0.509 4.468 3.960 -0.001 0.000 0.345 337 G HA3 0.509 4.468 3.960 -0.001 0.000 0.345 337 G C -0.444 174.453 174.900 -0.005 0.000 1.200 337 G CA -0.619 44.477 45.100 -0.007 0.000 1.163 337 G HN 0.681 nan 8.290 nan 0.000 0.465 338 L N 2.093 123.313 121.223 -0.005 0.000 2.698 338 L HA 0.264 4.603 4.340 -0.001 0.000 0.272 338 L C 0.867 177.736 176.870 -0.001 0.000 1.154 338 L CA 0.659 55.496 54.840 -0.004 0.000 0.964 338 L CB 0.478 42.535 42.059 -0.004 0.000 1.272 338 L HN 0.644 nan 8.230 nan 0.000 0.483 339 L N 1.914 123.136 121.223 -0.001 0.000 1.282 339 L HA 0.262 4.601 4.340 -0.001 0.000 0.066 339 L C 1.273 178.144 176.870 0.001 0.000 1.525 339 L CA 0.961 55.802 54.840 0.001 0.000 1.112 339 L CB -0.477 41.584 42.059 0.003 0.000 2.241 339 L HN 0.472 nan 8.230 nan 0.000 0.439 340 G N -1.451 107.349 108.800 0.001 0.000 2.894 340 G HA2 0.245 4.204 3.960 -0.001 0.000 0.202 340 G HA3 0.245 4.204 3.960 -0.001 0.000 0.202 340 G C 0.516 175.416 174.900 -0.001 0.000 1.130 340 G CA 0.937 46.038 45.100 0.001 0.000 0.820 340 G HN 0.173 nan 8.290 nan 0.000 0.647 341 E N -1.284 118.915 120.200 -0.002 0.000 2.385 341 E HA 0.044 4.393 4.350 -0.001 0.000 0.093 341 E C 1.056 177.652 176.600 -0.006 0.000 0.756 341 E CA -0.171 56.226 56.400 -0.005 0.000 1.441 341 E CB -0.770 28.927 29.700 -0.004 0.000 1.215 341 E HN 0.161 nan 8.360 nan 0.000 0.451 342 L N 0.570 121.791 121.223 -0.004 0.000 2.549 342 L HA 0.043 4.382 4.340 -0.001 0.000 0.229 342 L C 2.045 178.908 176.870 -0.013 0.000 1.158 342 L CA 1.733 56.569 54.840 -0.005 0.000 0.842 342 L CB -0.240 41.820 42.059 0.001 0.000 0.952 342 L HN 0.072 nan 8.230 nan 0.000 0.452 343 T N -2.794 111.752 114.554 -0.013 0.000 3.160 343 T HA -0.055 4.294 4.350 -0.001 0.000 0.257 343 T C 1.919 176.605 174.700 -0.023 0.000 1.147 343 T CA 0.954 63.043 62.100 -0.018 0.000 1.064 343 T CB -0.003 68.857 68.868 -0.014 0.000 0.949 343 T HN 0.417 nan 8.240 nan 0.000 0.526 344 S N 0.510 116.197 115.700 -0.023 0.000 2.497 344 S HA 0.128 4.597 4.470 -0.001 0.000 0.221 344 S C 1.003 175.581 174.600 -0.036 0.000 1.037 344 S CA 0.383 58.567 58.200 -0.026 0.000 0.920 344 S CB -0.319 62.869 63.200 -0.019 0.000 0.800 344 S HN 0.583 nan 8.310 nan 0.000 0.505 345 S N 2.019 117.696 115.700 -0.037 0.000 2.784 345 S HA 0.035 4.504 4.470 -0.001 0.000 0.322 345 S C -0.253 174.298 174.600 -0.082 0.000 1.234 345 S CA -0.137 58.031 58.200 -0.052 0.000 1.064 345 S CB -0.013 63.159 63.200 -0.047 0.000 0.787 345 S HN 0.592 nan 8.310 nan 0.000 0.506 346 E N 3.034 123.177 120.200 -0.094 0.000 2.267 346 E HA 0.393 4.743 4.350 -0.001 0.000 0.248 346 E C -0.150 176.347 176.600 -0.173 0.000 0.899 346 E CA -0.900 55.426 56.400 -0.123 0.000 0.764 346 E CB 1.529 31.177 29.700 -0.087 0.000 1.227 346 E HN 0.749 nan 8.360 nan 0.000 0.421 347 V N 1.281 121.020 119.914 -0.292 0.000 2.904 347 V HA 0.967 5.086 4.120 -0.001 0.000 0.305 347 V C -0.136 175.731 176.094 -0.378 0.000 1.067 347 V CA -0.102 61.921 62.300 -0.462 0.000 1.044 347 V CB 1.281 32.465 31.823 -1.064 0.000 1.050 347 V HN 0.688 nan 8.190 nan 0.000 0.475 348 A N 2.499 125.132 122.820 -0.311 0.000 2.610 348 A HA 0.962 5.282 4.320 -0.001 0.000 0.291 348 A C -0.306 177.126 177.584 -0.254 0.000 1.086 348 A CA -0.077 51.822 52.037 -0.231 0.000 0.677 348 A CB 1.599 20.511 19.000 -0.148 0.000 1.278 348 A HN 2.190 nan 8.150 nan 0.000 0.414 349 T N -1.544 112.788 114.554 -0.370 0.000 2.762 349 T HA 0.801 5.151 4.350 -0.001 0.000 0.301 349 T C -1.340 173.160 174.700 -0.334 0.000 1.299 349 T CA -0.659 61.057 62.100 -0.639 0.000 1.005 349 T CB 1.746 69.523 68.868 -1.818 0.000 1.377 349 T HN 0.754 nan 8.240 nan 0.000 0.504 350 E N -0.339 119.762 120.200 -0.164 0.000 2.383 350 E HA 0.688 5.038 4.350 -0.001 0.000 0.275 350 E C -1.495 175.252 176.600 0.244 0.000 0.918 350 E CA -0.943 55.491 56.400 0.058 0.000 0.764 350 E CB 2.552 32.299 29.700 0.078 0.000 1.252 350 E HN 0.585 nan 8.360 nan 0.000 0.449 351 V N 2.797 122.857 119.914 0.245 0.000 2.447 351 V HA 0.458 4.577 4.120 -0.001 0.000 0.292 351 V C -2.293 173.969 176.094 0.281 0.000 1.021 351 V CA -1.808 60.664 62.300 0.287 0.000 0.850 351 V CB 1.575 33.566 31.823 0.281 0.000 1.005 351 V HN 0.594 nan 8.190 nan 0.000 0.426 352 P HA 0.454 nan 4.420 nan 0.000 0.274 352 P C -1.050 176.425 177.300 0.291 0.000 1.231 352 P CA -0.008 63.204 63.100 0.187 0.000 0.790 352 P CB 1.028 32.794 31.700 0.110 0.000 0.951 353 F N -1.053 118.981 119.950 0.140 0.000 2.686 353 F HA 0.637 5.163 4.527 -0.001 0.000 0.311 353 F C -1.087 174.808 175.800 0.157 0.000 1.128 353 F CA -1.354 56.739 58.000 0.154 0.000 0.946 353 F CB 1.229 40.344 39.000 0.191 0.000 1.336 353 F HN 0.020 nan 8.300 nan 0.000 0.457 354 R N 1.741 122.413 120.500 0.286 0.000 2.532 354 R HA 0.732 5.071 4.340 -0.001 0.000 0.295 354 R C -1.795 174.633 176.300 0.215 0.000 0.968 354 R CA -1.046 55.136 56.100 0.136 0.000 0.916 354 R CB 2.279 32.649 30.300 0.116 0.000 1.124 354 R HN 0.831 nan 8.270 nan 0.000 0.463 355 L N 4.346 125.581 121.223 0.020 0.000 2.385 355 L HA 0.567 4.906 4.340 -0.001 0.000 0.273 355 L C -0.627 176.111 176.870 -0.221 0.000 0.990 355 L CA -0.206 54.537 54.840 -0.162 0.000 0.821 355 L CB 1.524 43.243 42.059 -0.567 0.000 1.279 355 L HN 0.785 nan 8.230 nan 0.000 0.412 356 M N 0.959 120.402 119.600 -0.262 0.000 3.767 356 M HA 0.497 4.976 4.480 -0.001 0.000 0.327 356 M C -1.366 174.891 176.300 -0.070 0.000 1.529 356 M CA -1.009 54.223 55.300 -0.112 0.000 0.871 356 M CB 1.661 34.310 32.600 0.082 0.000 2.008 356 M HN 0.433 nan 8.290 nan 0.000 0.485 357 H N -0.012 119.101 119.070 0.071 0.000 2.482 357 H HA 0.523 5.078 4.556 -0.001 0.000 0.344 357 H C -2.512 172.635 175.328 -0.300 0.000 1.151 357 H CA -1.011 54.968 56.048 -0.115 0.000 1.300 357 H CB 0.755 30.162 29.762 -0.592 0.000 1.494 357 H HN 0.287 nan 8.280 nan 0.000 0.542 358 P HA -0.137 nan 4.420 nan 0.000 0.264 358 P C -0.258 176.873 177.300 -0.282 0.000 1.179 358 P CA 0.419 62.880 63.100 -1.065 0.000 0.763 358 P CB 0.466 31.839 31.700 -0.546 0.000 0.806 359 Q N 3.397 123.068 119.800 -0.216 0.000 2.450 359 Q HA -0.016 4.323 4.340 -0.001 0.000 0.294 359 Q C -1.905 174.020 176.000 -0.125 0.000 1.129 359 Q CA -0.742 55.045 55.803 -0.026 0.000 0.970 359 Q CB -0.404 28.363 28.738 0.047 0.000 1.294 359 Q HN 0.353 nan 8.270 nan 0.000 0.453 360 P HA 0.100 nan 4.420 nan 0.000 0.277 360 P C -1.274 175.902 177.300 -0.207 0.000 1.240 360 P CA -0.127 62.792 63.100 -0.301 0.000 0.798 360 P CB 0.740 32.159 31.700 -0.469 0.000 0.979 361 E N 1.534 121.624 120.200 -0.183 0.000 2.166 361 E HA 0.254 4.604 4.350 -0.001 0.000 0.275 361 E C -0.633 175.897 176.600 -0.116 0.000 0.941 361 E CA -0.574 55.751 56.400 -0.124 0.000 0.784 361 E CB 1.175 30.815 29.700 -0.101 0.000 1.115 361 E HN 0.475 nan 8.360 nan 0.000 0.399 362 D N 1.751 122.097 120.400 -0.090 0.000 2.253 362 D HA 0.347 4.986 4.640 -0.001 0.000 0.249 362 D C -1.500 174.763 176.300 -0.061 0.000 1.049 362 D CA -1.302 52.654 54.000 -0.074 0.000 0.929 362 D CB -0.336 40.428 40.800 -0.059 0.000 1.176 362 D HN 0.081 nan 8.370 nan 0.000 0.437 363 P HA 0.000 nan 4.420 nan 0.000 0.216 363 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 363 P CB 0.000 31.673 31.700 -0.045 0.000 0.726