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_B 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 0.000 176.204 176.300 -0.159 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 K N 1.842 122.059 120.400 -0.304 0.000 2.185 2 K HA 0.721 5.028 4.320 -0.021 0.000 0.271 2 K C -0.381 176.072 176.600 -0.244 0.000 1.013 2 K CA 0.163 56.135 56.287 -0.525 0.000 0.943 2 K CB 1.409 33.500 32.500 -0.680 0.000 0.998 2 K HN 0.242 nan 8.250 nan 0.000 0.468 3 A N 3.020 125.733 122.820 -0.178 0.000 2.340 3 A HA 0.348 4.655 4.320 -0.021 0.000 0.268 3 A C -0.224 177.314 177.584 -0.077 0.000 1.100 3 A CA -0.481 51.508 52.037 -0.079 0.000 0.803 3 A CB 0.140 19.120 19.000 -0.033 0.000 1.043 3 A HN 0.951 nan 8.150 nan 0.000 0.488 4 N N 0.019 118.715 118.700 -0.007 0.000 3.834 4 N HA -0.059 4.668 4.740 -0.021 0.000 0.110 4 N C -1.433 174.212 175.510 0.225 0.000 0.844 4 N CA -0.215 52.864 53.050 0.049 0.000 3.229 4 N CB -0.427 37.972 38.487 -0.147 0.000 1.247 4 N HN 0.781 nan 8.380 nan 0.000 0.810 5 K N 1.148 121.630 120.400 0.137 0.000 2.356 5 K HA -0.125 4.182 4.320 -0.021 0.000 0.252 5 K C -2.116 174.576 176.600 0.154 0.000 1.187 5 K CA -0.022 56.342 56.287 0.128 0.000 1.227 5 K CB -0.162 32.377 32.500 0.065 0.000 0.758 5 K HN 0.231 nan 8.250 nan 0.000 0.510 6 P HA 0.183 nan 4.420 nan 0.000 0.286 6 P C -1.038 176.239 177.300 -0.040 0.000 1.293 6 P CA -0.586 62.491 63.100 -0.038 0.000 0.770 6 P CB 0.780 32.387 31.700 -0.155 0.000 1.206 7 A N -0.547 122.206 122.820 -0.112 0.000 2.518 7 A HA 0.558 4.865 4.320 -0.021 0.000 0.295 7 A C -2.929 174.564 177.584 -0.153 0.000 1.052 7 A CA -1.039 50.954 52.037 -0.073 0.000 0.824 7 A CB 0.625 19.621 19.000 -0.006 0.000 1.325 7 A HN 0.342 nan 8.150 nan 0.000 0.394 8 P HA 0.469 nan 4.420 nan 0.000 0.278 8 P C -0.314 176.900 177.300 -0.144 0.000 1.238 8 P CA -0.048 62.961 63.100 -0.151 0.000 0.794 8 P CB 1.451 33.094 31.700 -0.094 0.000 0.955 9 N N -0.095 118.505 118.700 -0.167 0.000 2.228 9 N HA -0.030 4.697 4.740 -0.021 0.000 0.299 9 N C 0.934 176.460 175.510 0.026 0.000 0.829 9 N CA 0.416 53.417 53.050 -0.081 0.000 0.772 9 N CB 0.540 38.951 38.487 -0.127 0.000 2.041 9 N HN 0.652 nan 8.380 nan 0.000 1.019 10 H N -1.476 117.540 119.070 -0.089 0.000 1.719 10 H HA 0.444 4.985 4.556 -0.026 0.000 0.154 10 H C -0.319 174.939 175.328 -0.118 0.000 1.014 10 H CA 0.334 56.330 56.048 -0.086 0.000 1.028 10 H CB 2.235 31.949 29.762 -0.079 0.000 0.866 10 H HN -0.145 nan 8.280 nan 0.000 0.314 11 V N 2.190 121.803 119.914 -0.502 0.000 3.678 11 V HA 0.188 4.295 4.120 -0.021 0.000 0.238 11 V C -1.312 174.340 176.094 -0.736 0.000 1.328 11 V CA -0.379 61.634 62.300 -0.480 0.000 1.037 11 V CB 1.548 33.200 31.823 -0.284 0.000 0.979 11 V HN 0.284 nan 8.190 nan 0.000 0.487 12 I N 4.630 124.789 120.570 -0.685 0.000 2.465 12 I HA 0.587 4.744 4.170 -0.021 0.000 0.291 12 I C -0.755 175.080 176.117 -0.471 0.000 1.014 12 I CA -0.605 60.364 61.300 -0.551 0.000 1.093 12 I CB 2.168 40.005 38.000 -0.272 0.000 1.267 12 I HN 0.366 nan 8.210 nan 0.000 0.431 13 F N 5.053 125.044 119.950 0.068 0.000 2.394 13 F HA 0.473 4.993 4.527 -0.012 0.000 0.340 13 F C 0.407 176.248 175.800 0.068 0.000 1.105 13 F CA -0.604 57.435 58.000 0.065 0.000 1.124 13 F CB 0.922 39.952 39.000 0.051 0.000 1.145 13 F HN 0.344 nan 8.300 nan 0.000 0.505 14 K N 1.681 122.173 120.400 0.154 0.000 2.385 14 K HA 0.748 5.055 4.320 -0.021 0.000 0.248 14 K C -1.465 175.081 176.600 -0.091 0.000 0.955 14 K CA -1.196 55.019 56.287 -0.119 0.000 0.816 14 K CB 2.823 35.178 32.500 -0.241 0.000 1.250 14 K HN 0.524 nan 8.250 nan 0.000 0.434 15 K N 2.760 123.051 120.400 -0.181 0.000 2.588 15 K HA 0.318 4.626 4.320 -0.021 0.000 0.250 15 K C -1.504 175.027 176.600 -0.115 0.000 0.972 15 K CA -0.519 55.712 56.287 -0.093 0.000 0.821 15 K CB 1.415 33.894 32.500 -0.034 0.000 1.249 15 K HN 0.702 nan 8.250 nan 0.000 0.442 16 I N 2.356 122.880 120.570 -0.076 0.000 2.428 16 I HA 0.176 4.333 4.170 -0.021 0.000 0.296 16 I C 0.852 176.952 176.117 -0.027 0.000 0.985 16 I CA -0.384 60.883 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 5.207 120.896 115.700 -0.019 0.000 2.600 17 S HA 0.215 4.672 4.470 -0.021 0.000 0.265 17 S C 1.196 175.795 174.600 -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 0.537 121.039 120.500 0.004 0.000 2.096 18 R HA -0.171 4.156 4.340 -0.021 0.000 0.235 18 R C 1.214 177.516 176.300 0.002 0.000 1.127 18 R CA 2.033 58.134 56.100 0.003 0.000 0.968 18 R CB -0.934 29.370 30.300 0.006 0.000 0.861 18 R HN 0.840 nan 8.270 nan 0.000 0.440 19 D N 0.322 120.725 120.400 0.004 0.000 2.265 19 D HA -0.149 4.478 4.640 -0.021 0.000 0.208 19 D C 0.446 176.741 176.300 -0.008 0.000 0.977 19 D CA 1.083 55.083 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 -1.723 118.673 120.400 -0.008 0.000 3.529 20 K HA -0.214 4.094 4.320 -0.021 0.000 0.313 20 K C 1.393 177.984 176.600 -0.016 0.000 1.316 20 K CA 0.999 57.281 56.287 -0.009 0.000 0.988 20 K CB -2.182 30.315 32.500 -0.005 0.000 1.252 20 K HN 0.377 nan 8.250 nan 0.000 0.438 21 S N -0.117 115.568 115.700 -0.026 0.000 2.395 21 S HA 0.051 4.508 4.470 -0.021 0.000 0.225 21 S C 1.172 175.736 174.600 -0.061 0.000 1.027 21 S CA 0.645 58.815 58.200 -0.050 0.000 0.965 21 S CB -0.119 63.043 63.200 -0.063 0.000 0.812 21 S HN 0.351 nan 8.310 nan 0.000 0.482 22 V N -0.599 119.288 119.914 -0.044 0.000 2.656 22 V HA 0.815 4.922 4.120 -0.021 0.000 0.307 22 V C -1.088 174.990 176.094 -0.028 0.000 1.051 22 V CA -0.495 61.780 62.300 -0.040 0.000 0.893 22 V CB 1.779 33.568 31.823 -0.056 0.000 0.999 22 V HN 0.154 nan 8.190 nan 0.000 0.426 23 T N 6.231 120.776 114.554 -0.016 0.000 2.881 23 T HA 0.653 4.990 4.350 -0.021 0.000 0.290 23 T C -0.662 173.959 174.700 -0.131 0.000 1.000 23 T CA -0.119 61.921 62.100 -0.101 0.000 0.978 23 T CB 1.593 70.398 68.868 -0.105 0.000 0.997 23 T HN 0.944 nan 8.240 nan 0.000 0.443 24 I N 3.004 123.445 120.570 -0.215 0.000 2.441 24 I HA 0.603 4.760 4.170 -0.021 0.000 0.295 24 I C -1.621 174.355 176.117 -0.235 0.000 0.994 24 I CA -0.813 60.440 61.300 -0.079 0.000 1.144 24 I CB 0.889 38.901 38.000 0.020 0.000 1.314 24 I HN 0.598 nan 8.210 nan 0.000 0.445 25 Y N 6.834 127.263 120.300 0.215 0.000 2.376 25 Y HA 0.674 5.216 4.550 -0.013 0.000 0.340 25 Y C -0.889 175.143 175.900 0.220 0.000 0.965 25 Y CA -0.808 57.397 58.100 0.175 0.000 1.078 25 Y CB 1.734 40.254 38.460 0.100 0.000 1.193 25 Y HN 0.356 nan 8.280 nan 0.000 0.452 26 L N 1.317 122.765 121.223 0.374 0.000 2.386 26 L HA 0.567 4.894 4.340 -0.021 0.000 0.271 26 L C 1.162 178.238 176.870 0.344 0.000 0.993 26 L CA -0.025 55.037 54.840 0.371 0.000 0.819 26 L CB 2.244 44.560 42.059 0.428 0.000 1.294 26 L HN 0.838 nan 8.230 nan 0.000 0.414 27 G N 2.367 111.330 108.800 0.271 0.000 2.442 27 G HA2 -0.104 3.844 3.960 -0.021 0.000 0.219 27 G HA3 -0.104 3.844 3.960 -0.021 0.000 0.219 27 G C 0.196 175.251 174.900 0.257 0.000 1.141 27 G CA 1.089 46.311 45.100 0.203 0.000 0.763 27 G HN 0.628 nan 8.290 nan 0.000 0.554 28 K N -2.505 118.090 120.400 0.326 0.000 2.507 28 K HA 0.563 4.870 4.320 -0.021 0.000 0.284 28 K C 0.238 176.910 176.600 0.120 0.000 1.038 28 K CA -0.955 55.532 56.287 0.333 0.000 0.903 28 K CB 0.886 33.335 32.500 -0.085 0.000 1.531 28 K HN 0.032 nan 8.250 nan 0.000 0.430 29 R N -0.527 119.885 120.500 -0.147 0.000 2.373 29 R HA 0.271 4.598 4.340 -0.021 0.000 0.221 29 R C -0.839 175.462 176.300 0.002 0.000 0.893 29 R CA -0.250 55.785 56.100 -0.108 0.000 1.049 29 R CB 0.118 30.166 30.300 -0.419 0.000 1.119 29 R HN 0.399 nan 8.270 nan 0.000 0.535 30 D N 0.896 121.201 120.400 -0.158 0.000 2.425 30 D HA 0.258 4.885 4.640 -0.021 0.000 0.240 30 D C -1.430 174.705 176.300 -0.275 0.000 1.080 30 D CA -0.359 53.577 54.000 -0.107 0.000 0.836 30 D CB 1.055 41.785 40.800 -0.117 0.000 1.125 30 D HN -0.005 nan 8.370 nan 0.000 0.525 31 Y N 1.252 121.513 120.300 -0.065 0.000 2.331 31 Y HA 0.414 4.951 4.550 -0.022 0.000 0.338 31 Y C 0.680 176.508 175.900 -0.120 0.000 0.992 31 Y CA -0.959 57.098 58.100 -0.071 0.000 1.121 31 Y CB 0.872 39.304 38.460 -0.046 0.000 1.184 31 Y HN 0.228 nan 8.280 nan 0.000 0.469 32 I N 3.602 124.195 120.570 0.038 0.000 2.692 32 I HA -0.001 4.156 4.170 -0.021 0.000 0.284 32 I C 0.046 176.205 176.117 0.069 0.000 1.159 32 I CA 0.761 62.124 61.300 0.104 0.000 1.423 32 I CB 0.340 38.333 38.000 -0.011 0.000 1.380 32 I HN 0.551 nan 8.210 nan 0.000 0.580 33 D N 5.524 125.995 120.400 0.119 0.000 2.358 33 D HA 0.199 4.826 4.640 -0.021 0.000 0.253 33 D C -1.025 175.326 176.300 0.084 0.000 1.288 33 D CA -0.655 53.327 54.000 -0.029 0.000 0.950 33 D CB 0.433 41.156 40.800 -0.127 0.000 1.197 33 D HN 0.563 nan 8.370 nan 0.000 0.550 34 H N 1.953 121.047 119.070 0.041 0.000 2.683 34 H HA 0.376 4.919 4.556 -0.022 0.000 0.270 34 H C 1.901 177.252 175.328 0.039 0.000 1.201 34 H CA -0.570 55.517 56.048 0.065 0.000 1.277 34 H CB 1.189 30.985 29.762 0.057 0.000 1.400 34 H HN 0.020 nan 8.280 nan 0.000 0.504 35 V N 1.442 121.363 119.914 0.012 0.000 2.536 35 V HA -0.548 3.560 4.120 -0.021 0.000 0.210 35 V C 1.939 177.996 176.094 -0.062 0.000 1.085 35 V CA 2.759 65.053 62.300 -0.010 0.000 1.055 35 V CB -0.688 31.163 31.823 0.047 0.000 1.095 35 V HN 0.947 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 -0.062 4.275 4.350 -0.021 0.000 0.190 36 E C 1.367 177.878 176.600 -0.149 0.000 0.982 36 E CA 1.166 57.537 56.400 -0.048 0.000 0.803 36 E CB -0.131 29.600 29.700 0.052 0.000 0.755 36 E HN 0.824 nan 8.360 nan 0.000 0.453 37 R N -0.181 120.067 120.500 -0.419 0.000 2.817 37 R HA 0.615 4.942 4.340 -0.021 0.000 0.268 37 R C -1.372 174.596 176.300 -0.553 0.000 1.027 37 R CA -0.796 55.068 56.100 -0.393 0.000 0.928 37 R CB 2.556 32.744 30.300 -0.187 0.000 1.228 37 R HN 0.059 nan 8.270 nan 0.000 0.469 38 V N 0.573 120.341 119.914 -0.245 0.000 2.612 38 V HA 0.225 4.332 4.120 -0.021 0.000 0.301 38 V C -0.596 175.508 176.094 0.017 0.000 1.059 38 V CA -0.638 61.558 62.300 -0.173 0.000 0.886 38 V CB 1.843 33.521 31.823 -0.242 0.000 1.007 38 V HN 0.718 nan 8.190 nan 0.000 0.426 39 E N 8.059 128.312 120.200 0.088 0.000 2.820 39 E HA 0.046 4.383 4.350 -0.021 0.000 0.251 39 E C -2.228 174.579 176.600 0.345 0.000 0.944 39 E CA -0.529 56.003 56.400 0.220 0.000 0.955 39 E CB 0.635 30.498 29.700 0.271 0.000 0.904 39 E HN 0.618 nan 8.360 nan 0.000 0.513 40 P HA 0.034 nan 4.420 nan 0.000 0.277 40 P C -0.587 176.796 177.300 0.139 0.000 1.240 40 P CA -0.270 62.943 63.100 0.188 0.000 0.798 40 P CB 0.866 32.624 31.700 0.096 0.000 0.979 41 V N 3.748 123.614 119.914 -0.080 0.000 2.322 41 V HA 0.116 4.224 4.120 -0.021 0.000 0.258 41 V C 0.607 176.670 176.094 -0.051 0.000 1.074 41 V CA -0.103 62.089 62.300 -0.180 0.000 0.909 41 V CB -0.310 31.288 31.823 -0.376 0.000 1.090 41 V HN 0.634 nan 8.190 nan 0.000 0.486 42 D N 3.462 123.842 120.400 -0.032 0.000 2.198 42 D HA 0.786 5.413 4.640 -0.021 0.000 0.247 42 D C 0.145 176.205 176.300 -0.399 0.000 1.010 42 D CA -0.336 53.509 54.000 -0.258 0.000 0.880 42 D CB 2.683 43.412 40.800 -0.119 0.000 1.209 42 D HN 0.551 nan 8.370 nan 0.000 0.451 43 G N -0.682 107.564 108.800 -0.922 0.000 2.427 43 G HA2 0.530 4.477 3.960 -0.021 0.000 0.306 43 G HA3 0.530 4.477 3.960 -0.021 0.000 0.306 43 G C -1.258 173.280 174.900 -0.605 0.000 1.280 43 G CA -0.222 44.501 45.100 -0.628 0.000 0.837 43 G HN 1.066 nan 8.290 nan 0.000 0.482 44 V N -3.052 116.905 119.914 0.071 0.000 3.159 44 V HA 0.922 5.029 4.120 -0.021 0.000 0.308 44 V C -0.892 175.541 176.094 0.565 0.000 1.190 44 V CA -1.099 61.396 62.300 0.325 0.000 1.037 44 V CB 1.552 33.468 31.823 0.155 0.000 1.060 44 V HN 1.024 nan 8.190 nan 0.000 0.437 45 V N 2.922 123.126 119.914 0.482 0.000 2.531 45 V HA 0.449 4.556 4.120 -0.021 0.000 0.301 45 V C -0.368 175.940 176.094 0.357 0.000 1.034 45 V CA -0.504 62.021 62.300 0.375 0.000 0.865 45 V CB 1.709 33.667 31.823 0.226 0.000 0.995 45 V HN 0.882 nan 8.190 nan 0.000 0.424 46 L N 6.464 127.890 121.223 0.338 0.000 2.255 46 L HA 0.573 4.900 4.340 -0.021 0.000 0.289 46 L C -0.183 176.788 176.870 0.169 0.000 1.046 46 L CA -0.198 54.809 54.840 0.279 0.000 0.816 46 L CB 1.496 43.776 42.059 0.367 0.000 1.197 46 L HN 0.685 nan 8.230 nan 0.000 0.427 47 V N 1.331 121.344 119.914 0.165 0.000 2.975 47 V HA 0.523 4.630 4.120 -0.021 0.000 0.318 47 V C -0.412 175.690 176.094 0.013 0.000 1.077 47 V CA -0.921 61.386 62.300 0.012 0.000 1.000 47 V CB 2.119 33.837 31.823 -0.175 0.000 1.066 47 V HN 0.634 nan 8.190 nan 0.000 0.452 48 D N 2.960 123.321 120.400 -0.064 0.000 2.454 48 D HA 0.436 5.063 4.640 -0.021 0.000 0.225 48 D C -1.652 174.619 176.300 -0.050 0.000 1.081 48 D CA -1.972 52.010 54.000 -0.031 0.000 0.864 48 D CB 1.765 42.545 40.800 -0.033 0.000 1.040 48 D HN 0.301 nan 8.370 nan 0.000 0.517 49 P HA -0.288 nan 4.420 nan 0.000 0.227 49 P C 1.100 178.417 177.300 0.028 0.000 1.141 49 P CA 1.929 65.065 63.100 0.060 0.000 0.964 49 P CB 0.197 31.944 31.700 0.079 0.000 0.784 50 E N -0.945 119.260 120.200 0.007 0.000 2.170 50 E HA -0.043 4.294 4.350 -0.021 0.000 0.191 50 E C 2.263 178.844 176.600 -0.032 0.000 0.981 50 E CA 0.750 57.150 56.400 -0.001 0.000 0.830 50 E CB -1.039 28.661 29.700 0.001 0.000 0.775 50 E HN 0.264 nan 8.360 nan 0.000 0.470 51 L N 1.663 122.855 121.223 -0.052 0.000 2.083 51 L HA -0.100 4.227 4.340 -0.021 0.000 0.209 51 L C 2.413 179.217 176.870 -0.111 0.000 1.083 51 L CA 1.295 56.092 54.840 -0.072 0.000 0.752 51 L CB -0.286 41.733 42.059 -0.067 0.000 0.899 51 L HN 0.114 nan 8.230 nan 0.000 0.433 52 V N -3.841 115.964 119.914 -0.181 0.000 3.596 52 V HA 0.106 4.213 4.120 -0.021 0.000 0.289 52 V C 0.920 176.925 176.094 -0.148 0.000 1.336 52 V CA -0.356 61.762 62.300 -0.304 0.000 1.137 52 V CB -0.633 30.721 31.823 -0.782 0.000 0.966 52 V HN 0.161 nan 8.190 nan 0.000 0.428 53 K N 1.359 121.739 120.400 -0.034 0.000 2.412 53 K HA 0.433 4.740 4.320 -0.021 0.000 0.281 53 K C 1.394 178.033 176.600 0.064 0.000 1.027 53 K CA 1.069 57.395 56.287 0.064 0.000 0.989 53 K CB 0.344 32.869 32.500 0.041 0.000 0.935 53 K HN 0.594 nan 8.250 nan 0.000 0.475 54 G N 3.123 111.987 108.800 0.107 0.000 2.253 54 G HA2 -0.280 3.667 3.960 -0.021 0.000 0.251 54 G HA3 -0.280 3.667 3.960 -0.021 0.000 0.251 54 G C -0.260 174.710 174.900 0.115 0.000 0.998 54 G CA 0.774 45.926 45.100 0.087 0.000 0.621 54 G HN 0.644 nan 8.290 nan 0.000 0.524 55 K N 0.384 120.865 120.400 0.134 0.000 2.306 55 K HA 0.788 5.095 4.320 -0.021 0.000 0.236 55 K C -0.079 176.635 176.600 0.189 0.000 1.013 55 K CA -1.061 55.317 56.287 0.152 0.000 0.857 55 K CB 1.651 34.242 32.500 0.152 0.000 1.214 55 K HN 0.468 nan 8.250 nan 0.000 0.449 56 R N 0.154 120.733 120.500 0.132 0.000 2.778 56 R HA 0.630 4.957 4.340 -0.021 0.000 0.277 56 R C -0.698 175.498 176.300 -0.173 0.000 0.977 56 R CA -1.146 54.974 56.100 0.034 0.000 0.950 56 R CB 1.524 31.743 30.300 -0.134 0.000 1.165 56 R HN 0.293 nan 8.270 nan 0.000 0.474 57 V N 1.812 121.521 119.914 -0.343 0.000 2.628 57 V HA 0.504 4.611 4.120 -0.021 0.000 0.306 57 V C -1.082 174.547 176.094 -0.775 0.000 1.045 57 V CA -0.742 61.296 62.300 -0.436 0.000 0.905 57 V CB 1.249 32.903 31.823 -0.281 0.000 0.997 57 V HN 0.626 nan 8.190 nan 0.000 0.436 58 Y N 1.510 121.432 120.300 -0.630 0.000 2.634 58 Y HA 0.825 5.363 4.550 -0.021 0.000 0.340 58 Y C -0.318 175.207 175.900 -0.625 0.000 1.058 58 Y CA -1.170 56.545 58.100 -0.642 0.000 1.081 58 Y CB 2.243 40.231 38.460 -0.786 0.000 1.295 58 Y HN 0.335 nan 8.280 nan 0.000 0.487 59 V N 1.091 120.862 119.914 -0.237 0.000 2.686 59 V HA 0.704 4.811 4.120 -0.021 0.000 0.306 59 V C -0.906 175.110 176.094 -0.130 0.000 1.065 59 V CA -0.911 61.221 62.300 -0.281 0.000 0.894 59 V CB 1.603 33.001 31.823 -0.708 0.000 1.004 59 V HN 0.808 nan 8.190 nan 0.000 0.424 60 S N 4.220 119.895 115.700 -0.041 0.000 2.570 60 S HA 0.878 5.335 4.470 -0.021 0.000 0.286 60 S C -1.325 173.199 174.600 -0.127 0.000 1.099 60 S CA -0.770 57.359 58.200 -0.118 0.000 0.913 60 S CB 2.244 65.436 63.200 -0.012 0.000 1.085 60 S HN 0.726 nan 8.310 nan 0.000 0.480 61 L N 2.260 123.339 121.223 -0.240 0.000 2.313 61 L HA 0.798 5.125 4.340 -0.021 0.000 0.283 61 L C -0.871 175.943 176.870 -0.092 0.000 1.013 61 L CA 0.262 55.029 54.840 -0.121 0.000 0.816 61 L CB 1.512 43.481 42.059 -0.150 0.000 1.236 61 L HN 1.028 nan 8.230 nan 0.000 0.419 62 T N 2.321 116.926 114.554 0.086 0.000 2.991 62 T HA 0.349 4.686 4.350 -0.021 0.000 0.303 62 T C -0.990 173.809 174.700 0.165 0.000 1.015 62 T CA -0.533 61.657 62.100 0.150 0.000 1.007 62 T CB 1.102 70.078 68.868 0.180 0.000 1.034 62 T HN 0.699 nan 8.240 nan 0.000 0.446 63 C N 3.388 122.798 119.300 0.184 0.000 2.303 63 C HA 0.907 5.354 4.460 -0.021 0.000 0.326 63 C C 0.028 175.012 174.990 -0.010 0.000 1.285 63 C CA -0.022 58.984 59.018 -0.020 0.000 1.675 63 C CB -1.269 26.517 27.740 0.077 0.000 2.289 63 C HN 1.168 nan 8.230 nan 0.000 0.512 64 A N 5.186 127.949 122.820 -0.096 0.000 2.486 64 A HA 0.718 5.026 4.320 -0.021 0.000 0.300 64 A C -1.217 176.374 177.584 0.010 0.000 1.048 64 A CA -0.427 51.598 52.037 -0.021 0.000 0.696 64 A CB 0.901 19.874 19.000 -0.045 0.000 1.278 64 A HN 1.060 nan 8.150 nan 0.000 0.405 65 F N 2.988 122.904 119.950 -0.056 0.000 2.408 65 F HA 0.690 5.204 4.527 -0.022 0.000 0.344 65 F C 0.392 176.192 175.800 -0.001 0.000 1.112 65 F CA -0.265 57.740 58.000 0.009 0.000 1.096 65 F CB 0.876 39.937 39.000 0.101 0.000 1.129 65 F HN 0.618 nan 8.300 nan 0.000 0.486 66 R N 4.718 124.793 120.500 -0.710 0.000 2.832 66 R HA 0.491 4.818 4.340 -0.021 0.000 0.271 66 R C -2.050 173.843 176.300 -0.679 0.000 0.996 66 R CA -1.214 54.561 56.100 -0.542 0.000 0.977 66 R CB 2.380 32.494 30.300 -0.309 0.000 1.168 66 R HN 0.741 nan 8.270 nan 0.000 0.482 67 Y N -0.641 119.401 120.300 -0.429 0.000 2.313 67 Y HA 0.325 4.862 4.550 -0.021 0.000 0.320 67 Y C 0.271 176.062 175.900 -0.181 0.000 1.171 67 Y CA 0.634 58.575 58.100 -0.265 0.000 1.093 67 Y CB 1.342 39.750 38.460 -0.086 0.000 1.224 67 Y HN 0.891 nan 8.280 nan 0.000 0.421 68 G N 3.634 112.311 108.800 -0.205 0.000 3.211 68 G HA2 -0.216 3.731 3.960 -0.021 0.000 0.206 68 G HA3 -0.216 3.731 3.960 -0.021 0.000 0.206 68 G C -0.273 174.572 174.900 -0.091 0.000 1.418 68 G CA -0.197 44.854 45.100 -0.081 0.000 0.958 68 G HN 0.775 nan 8.290 nan 0.000 0.567 69 Q N 1.461 121.208 119.800 -0.089 0.000 2.568 69 Q HA 0.162 4.489 4.340 -0.021 0.000 0.367 69 Q C 0.456 176.406 176.000 -0.085 0.000 1.138 69 Q CA 1.519 57.273 55.803 -0.082 0.000 1.109 69 Q CB 0.134 28.816 28.738 -0.094 0.000 1.138 69 Q HN 1.305 nan 8.270 nan 0.000 0.419 70 E N 0.435 120.597 120.200 -0.063 0.000 2.260 70 E HA -0.200 4.137 4.350 -0.021 0.000 0.204 70 E C -1.722 174.841 176.600 -0.062 0.000 1.319 70 E CA 0.952 57.316 56.400 -0.058 0.000 0.679 70 E CB -0.829 28.832 29.700 -0.065 0.000 1.158 70 E HN 0.660 nan 8.360 nan 0.000 0.376 71 D N 1.111 121.483 120.400 -0.047 0.000 2.836 71 D HA 0.271 4.898 4.640 -0.021 0.000 0.215 71 D C -0.414 175.874 176.300 -0.021 0.000 1.255 71 D CA -0.528 53.447 54.000 -0.042 0.000 0.822 71 D CB 0.969 41.735 40.800 -0.056 0.000 1.656 71 D HN 0.221 nan 8.370 nan 0.000 0.511 72 I N 2.409 122.971 120.570 -0.013 0.000 2.357 72 I HA 0.057 4.214 4.170 -0.021 0.000 0.300 72 I C 0.045 176.166 176.117 0.008 0.000 1.159 72 I CA 0.289 61.588 61.300 -0.003 0.000 1.339 72 I CB 0.129 38.128 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 0.013 0.000 2.344 73 D HA 0.082 4.710 4.640 -0.021 0.000 0.239 73 D C 0.805 177.120 176.300 0.026 0.000 1.064 73 D CA -0.307 53.710 54.000 0.028 0.000 0.829 73 D CB 2.465 43.289 40.800 0.041 0.000 1.129 73 D HN 0.236 nan 8.370 nan 0.000 0.506 74 V N 4.871 124.802 119.914 0.028 0.000 2.453 74 V HA -0.119 3.988 4.120 -0.021 0.000 0.252 74 V C 1.042 177.151 176.094 0.025 0.000 1.068 74 V CA 1.502 63.816 62.300 0.023 0.000 1.070 74 V CB -0.186 31.651 31.823 0.024 0.000 0.664 74 V HN 0.622 nan 8.190 nan 0.000 0.461 75 M N 0.782 120.402 119.600 0.034 0.000 2.952 75 M HA 0.368 4.835 4.480 -0.021 0.000 0.259 75 M C 0.532 176.857 176.300 0.042 0.000 1.306 75 M CA 0.303 55.623 55.300 0.035 0.000 0.626 75 M CB 0.021 32.644 32.600 0.039 0.000 1.423 75 M HN 0.431 nan 8.290 nan 0.000 0.459 76 G N 2.659 111.478 108.800 0.032 0.000 2.629 76 G HA2 -0.168 3.779 3.960 -0.021 0.000 0.334 76 G HA3 -0.168 3.779 3.960 -0.021 0.000 0.334 76 G C -0.553 174.373 174.900 0.044 0.000 0.208 76 G CA 0.146 45.264 45.100 0.029 0.000 1.166 76 G HN 0.590 nan 8.290 nan 0.000 0.475 77 L N 3.043 124.306 121.223 0.066 0.000 2.264 77 L HA 0.647 4.974 4.340 -0.021 0.000 0.287 77 L C 0.422 177.325 176.870 0.055 0.000 1.039 77 L CA -0.267 54.630 54.840 0.095 0.000 0.829 77 L CB 1.503 43.669 42.059 0.178 0.000 1.211 77 L HN 0.554 nan 8.230 nan 0.000 0.427 78 S N 4.723 120.423 115.700 0.001 0.000 2.568 78 S HA 0.827 5.284 4.470 -0.021 0.000 0.293 78 S C -1.125 173.432 174.600 -0.071 0.000 1.089 78 S CA -0.537 57.638 58.200 -0.042 0.000 0.945 78 S CB 1.503 64.680 63.200 -0.039 0.000 1.077 78 S HN 0.385 nan 8.310 nan 0.000 0.485 79 F N 2.706 122.476 119.950 -0.301 0.000 2.605 79 F HA 0.593 5.107 4.527 -0.021 0.000 0.320 79 F C -0.897 174.820 175.800 -0.139 0.000 1.159 79 F CA -0.517 57.310 58.000 -0.289 0.000 0.999 79 F CB 1.420 40.027 39.000 -0.655 0.000 1.258 79 F HN 0.850 nan 8.300 nan 0.000 0.464 80 R N 5.556 125.561 120.500 -0.826 0.000 2.740 80 R HA 0.636 4.963 4.340 -0.021 0.000 0.282 80 R C -1.496 174.281 176.300 -0.872 0.000 0.969 80 R CA -0.856 54.858 56.100 -0.644 0.000 0.918 80 R CB 1.869 31.965 30.300 -0.339 0.000 1.175 80 R HN 0.854 nan 8.270 nan 0.000 0.464 81 R N 3.226 123.476 120.500 -0.417 0.000 2.518 81 R HA 0.183 4.510 4.340 -0.021 0.000 0.296 81 R C -1.537 174.754 176.300 -0.015 0.000 1.080 81 R CA -0.544 55.439 56.100 -0.195 0.000 0.922 81 R CB 1.340 31.678 30.300 0.063 0.000 1.184 81 R HN 0.728 nan 8.270 nan 0.000 0.445 82 D N 5.650 126.034 120.400 -0.027 0.000 2.343 82 D HA 0.105 4.732 4.640 -0.021 0.000 0.255 82 D C 1.173 177.530 176.300 0.096 0.000 1.187 82 D CA 0.007 54.024 54.000 0.029 0.000 0.875 82 D CB 1.532 42.331 40.800 -0.001 0.000 1.136 82 D HN 0.488 nan 8.370 nan 0.000 0.469 83 L N 2.139 123.454 121.223 0.154 0.000 2.616 83 L HA 0.189 4.517 4.340 -0.021 0.000 0.229 83 L C -0.112 176.999 176.870 0.402 0.000 1.110 83 L CA -0.099 54.879 54.840 0.229 0.000 0.884 83 L CB 0.110 42.300 42.059 0.217 0.000 1.115 83 L HN 0.372 nan 8.230 nan 0.000 0.481 84 Y N -0.056 120.365 120.300 0.202 0.000 2.527 84 Y HA 0.445 4.981 4.550 -0.022 0.000 0.328 84 Y C -2.220 173.827 175.900 0.246 0.000 1.216 84 Y CA -1.837 56.411 58.100 0.246 0.000 1.152 84 Y CB 1.264 39.880 38.460 0.260 0.000 1.342 84 Y HN -0.114 nan 8.280 nan 0.000 0.465 85 F N 4.953 124.432 119.950 -0.785 0.000 2.604 85 F HA 0.690 5.205 4.527 -0.021 0.000 0.316 85 F C -1.689 173.673 175.800 -0.730 0.000 1.136 85 F CA -0.163 57.476 58.000 -0.602 0.000 0.989 85 F CB 1.770 40.613 39.000 -0.262 0.000 1.258 85 F HN 0.517 nan 8.300 nan 0.000 0.451 86 S N 5.881 120.722 115.700 -1.432 0.000 2.572 86 S HA 0.504 4.961 4.470 -0.021 0.000 0.274 86 S C -1.948 172.114 174.600 -0.897 0.000 1.150 86 S CA -0.422 57.221 58.200 -0.928 0.000 0.944 86 S CB 1.688 64.614 63.200 -0.457 0.000 1.071 86 S HN 0.921 nan 8.310 nan 0.000 0.479 87 Q N 2.676 122.129 119.800 -0.578 0.000 2.397 87 Q HA 0.750 5.077 4.340 -0.021 0.000 0.275 87 Q C -1.419 174.540 176.000 -0.068 0.000 1.090 87 Q CA -0.881 54.751 55.803 -0.285 0.000 0.809 87 Q CB 2.136 30.805 28.738 -0.115 0.000 1.362 87 Q HN 0.830 nan 8.270 nan 0.000 0.431 88 V N -0.156 119.760 119.914 0.003 0.000 3.007 88 V HA 0.524 4.631 4.120 -0.021 0.000 0.311 88 V C -1.196 174.972 176.094 0.123 0.000 1.120 88 V CA -0.945 61.395 62.300 0.065 0.000 0.980 88 V CB 1.833 33.684 31.823 0.047 0.000 1.033 88 V HN 0.903 nan 8.190 nan 0.000 0.429 89 Q N 1.839 121.700 119.800 0.101 0.000 2.294 89 Q HA 0.511 4.838 4.340 -0.021 0.000 0.257 89 Q C -0.234 175.671 176.000 -0.158 0.000 0.955 89 Q CA -0.124 55.602 55.803 -0.129 0.000 0.936 89 Q CB 1.937 30.587 28.738 -0.147 0.000 1.188 89 Q HN 0.889 nan 8.270 nan 0.000 0.420 90 V N 6.010 125.788 119.914 -0.226 0.000 3.263 90 V HA -0.030 4.077 4.120 -0.021 0.000 0.248 90 V C 1.047 177.059 176.094 -0.135 0.000 1.145 90 V CA 0.612 62.861 62.300 -0.086 0.000 1.107 90 V CB -0.094 31.712 31.823 -0.027 0.000 0.797 90 V HN 0.872 nan 8.190 nan 0.000 0.467 91 F N 2.982 122.663 119.950 -0.447 0.000 2.050 91 F HA 0.298 4.812 4.527 -0.023 0.000 0.284 91 F C -1.593 173.878 175.800 -0.549 0.000 1.194 91 F CA -0.271 57.380 58.000 -0.581 0.000 1.131 91 F CB -1.569 37.151 39.000 -0.467 0.000 1.009 91 F HN 0.069 nan 8.300 nan 0.000 0.487 92 P HA 0.031 nan 4.420 nan 0.000 0.256 92 P C -2.512 174.530 177.300 -0.431 0.000 1.189 92 P CA -0.542 62.105 63.100 -0.755 0.000 0.808 92 P CB -0.216 31.203 31.700 -0.468 0.000 0.793 93 P HA -0.100 nan 4.420 nan 0.000 0.253 93 P C -0.374 176.868 177.300 -0.097 0.000 1.170 93 P CA 0.573 63.594 63.100 -0.133 0.000 0.806 93 P CB -0.023 31.658 31.700 -0.031 0.000 0.775 94 V N 3.984 123.858 119.914 -0.066 0.000 2.427 94 V HA 0.531 4.639 4.120 -0.021 0.000 0.268 94 V C 1.168 177.253 176.094 -0.014 0.000 1.046 94 V CA 0.214 62.490 62.300 -0.041 0.000 0.970 94 V CB -0.184 31.624 31.823 -0.025 0.000 1.001 94 V HN 0.973 nan 8.190 nan 0.000 0.476 95 G N 4.264 113.055 108.800 -0.015 0.000 2.877 95 G HA2 0.098 4.045 3.960 -0.021 0.000 0.279 95 G HA3 0.098 4.045 3.960 -0.021 0.000 0.279 95 G C 0.635 175.535 174.900 -0.000 0.000 1.431 95 G CA 0.017 45.115 45.100 -0.005 0.000 0.883 95 G HN 1.626 nan 8.290 nan 0.000 0.547 96 A N -0.140 122.682 122.820 0.003 0.000 2.238 96 A HA 0.530 4.837 4.320 -0.021 0.000 0.208 96 A C 1.658 179.249 177.584 0.011 0.000 1.177 96 A CA 1.522 53.563 52.037 0.006 0.000 0.804 96 A CB -0.488 18.513 19.000 0.003 0.000 0.823 96 A HN 1.939 nan 8.150 nan 0.000 0.482 97 S N -0.222 115.486 115.700 0.014 0.000 2.558 97 S HA 0.422 4.879 4.470 -0.021 0.000 0.287 97 S C 0.521 175.137 174.600 0.027 0.000 1.321 97 S CA 0.243 58.455 58.200 0.019 0.000 1.048 97 S CB 0.874 64.087 63.200 0.023 0.000 0.844 97 S HN 0.869 nan 8.310 nan 0.000 0.512 98 G N -0.603 108.210 108.800 0.021 0.000 2.687 98 G HA2 0.628 4.575 3.960 -0.021 0.000 0.291 98 G HA3 0.628 4.575 3.960 -0.021 0.000 0.291 98 G C -0.642 174.265 174.900 0.011 0.000 1.420 98 G CA -0.516 44.596 45.100 0.021 0.000 0.796 98 G HN 1.099 nan 8.290 nan 0.000 0.485 99 A N -0.004 122.817 122.820 0.001 0.000 2.320 99 A HA 0.186 4.493 4.320 -0.021 0.000 0.309 99 A C 1.519 179.097 177.584 -0.011 0.000 1.019 99 A CA 1.372 53.402 52.037 -0.012 0.000 1.241 99 A CB -0.676 18.310 19.000 -0.023 0.000 0.775 99 A HN 0.868 nan 8.150 nan 0.000 0.411 100 T N 1.090 115.639 114.554 -0.009 0.000 2.995 100 T HA 0.057 4.395 4.350 -0.021 0.000 0.269 100 T C 1.206 175.899 174.700 -0.010 0.000 1.091 100 T CA 1.675 63.772 62.100 -0.005 0.000 1.128 100 T CB -0.204 68.665 68.868 0.001 0.000 0.891 100 T HN 1.077 nan 8.240 nan 0.000 0.492 101 T N -1.186 113.357 114.554 -0.019 0.000 2.942 101 T HA 0.477 4.814 4.350 -0.021 0.000 0.289 101 T C 0.921 175.608 174.700 -0.023 0.000 1.044 101 T CA -0.960 61.128 62.100 -0.019 0.000 1.023 101 T CB 1.846 70.703 68.868 -0.020 0.000 1.123 101 T HN -0.036 nan 8.240 nan 0.000 0.512 102 R N 0.621 121.108 120.500 -0.022 0.000 2.092 102 R HA 0.123 4.450 4.340 -0.021 0.000 0.231 102 R C 2.321 178.608 176.300 -0.021 0.000 1.119 102 R CA 0.974 57.059 56.100 -0.025 0.000 0.970 102 R CB -0.659 29.623 30.300 -0.031 0.000 0.864 102 R HN 0.543 nan 8.270 nan 0.000 0.440 103 L N 1.679 122.893 121.223 -0.014 0.000 1.978 103 L HA -0.322 4.005 4.340 -0.021 0.000 0.218 103 L C 2.493 179.355 176.870 -0.014 0.000 1.075 103 L CA 2.047 56.891 54.840 0.007 0.000 0.767 103 L CB -0.483 41.589 42.059 0.021 0.000 0.890 103 L HN 0.410 nan 8.230 nan 0.000 0.434 104 Q N -1.248 118.529 119.800 -0.038 0.000 2.224 104 Q HA -0.242 4.085 4.340 -0.021 0.000 0.203 104 Q C 1.847 177.818 176.000 -0.047 0.000 0.970 104 Q CA 1.233 57.005 55.803 -0.053 0.000 0.865 104 Q CB -0.405 28.291 28.738 -0.070 0.000 0.922 104 Q HN 0.586 nan 8.270 nan 0.000 0.445 105 E N 1.220 121.397 120.200 -0.038 0.000 2.051 105 E HA -0.139 4.198 4.350 -0.021 0.000 0.192 105 E C 1.987 178.561 176.600 -0.043 0.000 0.991 105 E CA 1.706 58.083 56.400 -0.038 0.000 0.799 105 E CB 0.173 29.855 29.700 -0.030 0.000 0.748 105 E HN 0.468 nan 8.360 nan 0.000 0.449 106 S N 0.815 116.493 115.700 -0.037 0.000 2.395 106 S HA -0.040 4.417 4.470 -0.021 0.000 0.225 106 S C 2.134 176.697 174.600 -0.061 0.000 1.027 106 S CA 0.329 58.505 58.200 -0.039 0.000 0.965 106 S CB -0.239 62.950 63.200 -0.019 0.000 0.812 106 S HN 0.186 nan 8.310 nan 0.000 0.482 107 L N 0.941 122.122 121.223 -0.070 0.000 2.083 107 L HA -0.072 4.255 4.340 -0.021 0.000 0.209 107 L C 2.264 179.051 176.870 -0.138 0.000 1.083 107 L CA 1.216 55.984 54.840 -0.120 0.000 0.752 107 L CB -0.424 41.566 42.059 -0.115 0.000 0.899 107 L HN 0.306 nan 8.230 nan 0.000 0.433 108 I N 0.067 120.573 120.570 -0.106 0.000 2.193 108 I HA -0.267 3.891 4.170 -0.021 0.000 0.240 108 I C 1.845 177.898 176.117 -0.107 0.000 1.084 108 I CA 1.219 62.451 61.300 -0.114 0.000 1.365 108 I CB -0.163 37.776 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 0.016 4.323 4.320 -0.021 0.000 0.260 109 K C 1.054 177.611 176.600 -0.072 0.000 1.023 109 K CA 0.424 56.668 56.287 -0.071 0.000 1.194 109 K CB 0.185 32.652 32.500 -0.055 0.000 1.094 109 K HN 0.134 nan 8.250 nan 0.000 0.460 110 K N 0.511 120.856 120.400 -0.092 0.000 2.600 110 K HA 0.179 4.486 4.320 -0.021 0.000 0.210 110 K C 0.704 177.233 176.600 -0.118 0.000 1.650 110 K CA 0.095 56.325 56.287 -0.095 0.000 1.024 110 K CB 0.535 32.974 32.500 -0.101 0.000 1.370 110 K HN 0.345 nan 8.250 nan 0.000 0.619 111 L N -0.556 120.585 121.223 -0.137 0.000 2.526 111 L HA 0.328 4.656 4.340 -0.021 0.000 0.210 111 L C 0.915 177.727 176.870 -0.097 0.000 1.048 111 L CA 0.620 55.370 54.840 -0.148 0.000 0.852 111 L CB 0.983 42.904 42.059 -0.229 0.000 1.128 111 L HN 0.250 nan 8.230 nan 0.000 0.482 112 G N -1.390 107.351 108.800 -0.099 0.000 2.362 112 G HA2 0.180 4.127 3.960 -0.021 0.000 0.288 112 G HA3 0.180 4.127 3.960 -0.021 0.000 0.288 112 G C -0.244 174.588 174.900 -0.113 0.000 1.305 112 G CA -0.187 44.865 45.100 -0.080 0.000 0.910 112 G HN -0.056 nan 8.290 nan 0.000 0.518 113 A N -0.810 121.955 122.820 -0.091 0.000 2.169 113 A HA 0.254 4.561 4.320 -0.021 0.000 0.212 113 A C 1.406 178.875 177.584 -0.192 0.000 1.153 113 A CA 1.438 53.402 52.037 -0.121 0.000 0.756 113 A CB -0.360 18.613 19.000 -0.046 0.000 0.813 113 A HN 0.575 nan 8.150 nan 0.000 0.471 114 N N -0.116 118.516 118.700 -0.113 0.000 2.276 114 N HA 0.074 4.801 4.740 -0.021 0.000 0.212 114 N C -0.822 174.627 175.510 -0.101 0.000 1.127 114 N CA -0.001 53.051 53.050 0.003 0.000 0.834 114 N CB 0.484 39.053 38.487 0.135 0.000 1.014 114 N HN 0.150 nan 8.380 nan 0.000 0.491 115 T N 0.593 114.918 114.554 -0.382 0.000 2.758 115 T HA 0.325 4.662 4.350 -0.021 0.000 0.285 115 T C -0.948 173.470 174.700 -0.470 0.000 0.981 115 T CA -0.223 61.741 62.100 -0.225 0.000 0.965 115 T CB 0.530 69.313 68.868 -0.142 0.000 0.927 115 T HN 0.001 nan 8.240 nan 0.000 0.448 116 Y N 3.480 123.856 120.300 0.128 0.000 2.409 116 Y HA 0.496 5.036 4.550 -0.017 0.000 0.343 116 Y C -2.296 173.700 175.900 0.160 0.000 0.973 116 Y CA -2.869 55.305 58.100 0.123 0.000 1.064 116 Y CB 1.676 40.219 38.460 0.138 0.000 1.207 116 Y HN 0.408 nan 8.280 nan 0.000 0.452 117 P HA 0.450 nan 4.420 nan 0.000 0.278 117 P C -1.151 176.303 177.300 0.257 0.000 1.266 117 P CA -0.303 62.884 63.100 0.146 0.000 0.807 117 P CB 1.435 33.156 31.700 0.035 0.000 1.094 118 F N -1.597 118.395 119.950 0.070 0.000 2.703 118 F HA 0.717 5.231 4.527 -0.021 0.000 0.308 118 F C -2.322 173.497 175.800 0.032 0.000 1.126 118 F CA -1.279 56.747 58.000 0.044 0.000 0.959 118 F CB 1.171 40.194 39.000 0.038 0.000 1.297 118 F HN 0.200 nan 8.300 nan 0.000 0.441 119 L N 3.632 124.965 121.223 0.183 0.000 2.528 119 L HA 0.643 4.970 4.340 -0.021 0.000 0.267 119 L C -1.974 174.955 176.870 0.099 0.000 0.961 119 L CA -0.496 54.382 54.840 0.063 0.000 0.866 119 L CB 1.779 43.842 42.059 0.007 0.000 1.248 119 L HN 0.797 nan 8.230 nan 0.000 0.404 120 L N 4.043 125.305 121.223 0.066 0.000 2.325 120 L HA 0.593 4.920 4.340 -0.021 0.000 0.281 120 L C 0.266 177.044 176.870 -0.153 0.000 1.004 120 L CA -0.456 54.361 54.840 -0.037 0.000 0.823 120 L CB 2.126 44.142 42.059 -0.071 0.000 1.236 120 L HN 0.588 nan 8.230 nan 0.000 0.415 121 T N -1.016 113.473 114.554 -0.109 0.000 2.934 121 T HA 0.621 4.959 4.350 -0.021 0.000 0.283 121 T C -0.406 174.158 174.700 -0.227 0.000 1.005 121 T CA -0.484 61.553 62.100 -0.106 0.000 1.041 121 T CB 1.081 69.942 68.868 -0.011 0.000 1.042 121 T HN 0.091 nan 8.240 nan 0.000 0.505 122 F N 2.373 122.234 119.950 -0.148 0.000 2.443 122 F HA 0.524 5.037 4.527 -0.023 0.000 0.335 122 F C -1.600 173.952 175.800 -0.413 0.000 1.104 122 F CA -2.062 55.748 58.000 -0.318 0.000 1.013 122 F CB 1.421 40.275 39.000 -0.244 0.000 1.136 122 F HN 0.497 nan 8.300 nan 0.000 0.470 123 P HA 0.169 nan 4.420 nan 0.000 0.277 123 P C -0.575 176.434 177.300 -0.485 0.000 1.271 123 P CA -0.367 62.370 63.100 -0.606 0.000 0.795 123 P CB 0.881 31.842 31.700 -1.232 0.000 1.101 124 D N -1.806 118.363 120.400 -0.385 0.000 2.427 124 D HA 0.001 4.628 4.640 -0.021 0.000 0.224 124 D C 0.320 176.573 176.300 -0.078 0.000 1.157 124 D CA -0.174 53.716 54.000 -0.183 0.000 0.828 124 D CB -1.034 39.723 40.800 -0.071 0.000 0.974 124 D HN 0.423 nan 8.370 nan 0.000 0.498 125 Y N -1.598 118.709 120.300 0.012 0.000 2.682 125 Y HA 0.472 5.010 4.550 -0.021 0.000 0.251 125 Y C -0.442 175.493 175.900 0.059 0.000 1.172 125 Y CA -1.358 56.764 58.100 0.036 0.000 1.186 125 Y CB -0.377 38.109 38.460 0.044 0.000 1.216 125 Y HN -0.167 nan 8.280 nan 0.000 0.540 126 L N 4.174 125.446 121.223 0.081 0.000 2.322 126 L HA 0.545 4.873 4.340 -0.021 0.000 0.279 126 L C -2.069 174.913 176.870 0.186 0.000 1.036 126 L CA -2.076 52.876 54.840 0.187 0.000 0.807 126 L CB 2.013 44.169 42.059 0.161 0.000 1.226 126 L HN -0.028 nan 8.230 nan 0.000 0.433 127 P HA 0.174 nan 4.420 nan 0.000 0.279 127 P C -0.688 176.804 177.300 0.319 0.000 1.282 127 P CA -0.558 62.676 63.100 0.224 0.000 0.788 127 P CB 1.003 32.826 31.700 0.205 0.000 1.139 128 C N -1.202 118.244 119.300 0.243 0.000 2.464 128 C HA 0.355 4.802 4.460 -0.021 0.000 0.398 128 C C 1.006 176.222 174.990 0.378 0.000 1.451 128 C CA -0.128 59.012 59.018 0.204 0.000 1.986 128 C CB 0.750 28.540 27.740 0.084 0.000 2.004 128 C HN 0.518 nan 8.230 nan 0.000 0.530 129 S N 0.821 116.718 115.700 0.328 0.000 2.515 129 S HA 0.372 4.829 4.470 -0.021 0.000 0.285 129 S C -0.501 174.236 174.600 0.228 0.000 1.265 129 S CA -0.148 58.282 58.200 0.383 0.000 1.079 129 S CB -0.143 63.215 63.200 0.263 0.000 0.877 129 S HN 0.473 nan 8.310 nan 0.000 0.493 130 V N 4.689 124.726 119.914 0.204 0.000 2.686 130 V HA 0.619 4.726 4.120 -0.021 0.000 0.306 130 V C -0.376 175.775 176.094 0.095 0.000 1.065 130 V CA -0.748 61.634 62.300 0.137 0.000 0.894 130 V CB 1.723 33.632 31.823 0.144 0.000 1.004 130 V HN 0.810 nan 8.190 nan 0.000 0.424 131 M N 4.305 123.932 119.600 0.046 0.000 2.501 131 M HA 0.800 5.268 4.480 -0.021 0.000 0.293 131 M C -1.674 174.595 176.300 -0.051 0.000 1.192 131 M CA -0.365 54.933 55.300 -0.004 0.000 0.886 131 M CB 2.835 35.428 32.600 -0.012 0.000 1.710 131 M HN 0.744 nan 8.290 nan 0.000 0.457 132 L N 1.901 123.068 121.223 -0.093 0.000 2.472 132 L HA 0.582 4.909 4.340 -0.021 0.000 0.260 132 L C -1.761 175.014 176.870 -0.159 0.000 0.963 132 L CA -0.196 54.548 54.840 -0.161 0.000 0.829 132 L CB 2.264 44.179 42.059 -0.239 0.000 1.348 132 L HN 0.768 nan 8.230 nan 0.000 0.408 133 Q N 5.815 125.523 119.800 -0.153 0.000 2.337 133 Q HA 0.452 4.779 4.340 -0.021 0.000 0.260 133 Q C -2.573 173.381 176.000 -0.077 0.000 0.982 133 Q CA -1.939 53.798 55.803 -0.110 0.000 0.734 133 Q CB 2.240 30.926 28.738 -0.087 0.000 1.272 133 Q HN 0.298 nan 8.270 nan 0.000 0.461 134 P HA -0.063 nan 4.420 nan 0.000 0.262 134 P C -0.601 176.729 177.300 0.049 0.000 1.182 134 P CA 0.417 63.562 63.100 0.075 0.000 0.761 134 P CB 0.737 32.502 31.700 0.110 0.000 0.795 135 A N 7.174 130.038 122.820 0.074 0.000 2.292 135 A HA 0.331 4.638 4.320 -0.021 0.000 0.265 135 A C -0.882 176.728 177.584 0.044 0.000 1.133 135 A CA -1.064 51.000 52.037 0.046 0.000 0.807 135 A CB -0.973 18.058 19.000 0.052 0.000 1.102 135 A HN 0.393 nan 8.150 nan 0.000 0.502 136 P HA -0.191 nan 4.420 nan 0.000 0.217 136 P C 0.638 177.955 177.300 0.028 0.000 1.150 136 P CA 1.664 64.778 63.100 0.024 0.000 0.832 136 P CB -0.067 31.643 31.700 0.017 0.000 0.787 137 Q N -0.758 119.061 119.800 0.031 0.000 2.482 137 Q HA 0.109 4.436 4.340 -0.021 0.000 0.209 137 Q C 0.231 176.251 176.000 0.033 0.000 0.961 137 Q CA 0.512 56.332 55.803 0.028 0.000 0.945 137 Q CB -0.612 28.142 28.738 0.025 0.000 1.012 137 Q HN 0.206 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 0.370 4.997 4.640 -0.021 0.000 0.248 138 D C -1.025 175.306 176.300 0.051 0.000 1.008 138 D CA -0.624 53.415 54.000 0.065 0.000 0.914 138 D CB 2.229 43.136 40.800 0.179 0.000 1.182 138 D HN 0.018 nan 8.370 nan 0.000 0.451 139 V N -0.366 119.562 119.914 0.023 0.000 2.555 139 V HA 0.850 4.957 4.120 -0.021 0.000 0.302 139 V C -0.310 175.830 176.094 0.077 0.000 1.038 139 V CA 0.257 62.580 62.300 0.038 0.000 0.887 139 V CB 0.978 32.809 31.823 0.013 0.000 0.991 139 V HN 0.761 nan 8.190 nan 0.000 0.434 140 G N 5.496 114.369 108.800 0.122 0.000 3.233 140 G HA2 -0.026 3.921 3.960 -0.021 0.000 0.686 140 G HA3 -0.026 3.921 3.960 -0.021 0.000 0.686 140 G C -0.735 174.244 174.900 0.132 0.000 1.153 140 G CA -0.494 44.733 45.100 0.211 0.000 0.853 140 G HN 0.996 nan 8.290 nan 0.000 0.582 141 K N 0.886 121.313 120.400 0.045 0.000 2.229 141 K HA 0.456 4.763 4.320 -0.021 0.000 0.250 141 K C 1.399 177.768 176.600 -0.386 0.000 1.016 141 K CA 0.276 56.453 56.287 -0.184 0.000 0.866 141 K CB 0.118 32.488 32.500 -0.218 0.000 1.028 141 K HN 1.288 nan 8.250 nan 0.000 0.514 142 S N -0.797 114.706 115.700 -0.329 0.000 2.603 142 S HA 0.468 4.925 4.470 -0.021 0.000 0.268 142 S C 0.604 174.939 174.600 -0.442 0.000 1.317 142 S CA -0.707 57.314 58.200 -0.298 0.000 1.012 142 S CB 0.311 63.397 63.200 -0.191 0.000 0.926 142 S HN 0.807 nan 8.310 nan 0.000 0.539 143 C N -1.024 118.092 119.300 -0.306 0.000 3.316 143 C HA 1.069 5.516 4.460 -0.021 0.000 0.360 143 C C 0.228 175.110 174.990 -0.180 0.000 1.560 143 C CA -0.105 58.730 59.018 -0.306 0.000 1.229 143 C CB 0.784 28.412 27.740 -0.187 0.000 1.823 143 C HN 1.541 nan 8.230 nan 0.000 0.440 144 G N -1.014 107.657 108.800 -0.216 0.000 2.322 144 G HA2 0.567 4.514 3.960 -0.021 0.000 0.295 144 G HA3 0.567 4.514 3.960 -0.021 0.000 0.295 144 G C -2.287 172.610 174.900 -0.005 0.000 1.369 144 G CA -0.040 45.032 45.100 -0.047 0.000 0.821 144 G HN 1.546 nan 8.290 nan 0.000 0.536 145 V N 1.865 121.816 119.914 0.061 0.000 2.409 145 V HA 0.432 4.539 4.120 -0.021 0.000 0.290 145 V C -1.099 174.919 176.094 -0.127 0.000 1.017 145 V CA -0.921 61.382 62.300 0.006 0.000 0.841 145 V CB 1.343 33.208 31.823 0.069 0.000 1.003 145 V HN 0.667 nan 8.190 nan 0.000 0.426 146 D N 3.988 124.271 120.400 -0.195 0.000 2.229 146 D HA 0.549 5.176 4.640 -0.021 0.000 0.249 146 D C -0.898 175.203 176.300 -0.332 0.000 1.027 146 D CA -0.113 53.805 54.000 -0.137 0.000 0.923 146 D CB 2.307 43.082 40.800 -0.043 0.000 1.174 146 D HN 0.289 nan 8.370 nan 0.000 0.443 147 F N 0.768 120.797 119.950 0.133 0.000 2.445 147 F HA 0.196 4.710 4.527 -0.021 0.000 0.348 147 F C 0.410 176.288 175.800 0.130 0.000 1.125 147 F CA -0.931 57.172 58.000 0.172 0.000 0.983 147 F CB 1.567 40.706 39.000 0.231 0.000 1.198 147 F HN 0.200 nan 8.300 nan 0.000 0.436 148 E N 3.198 123.532 120.200 0.223 0.000 2.199 148 E HA 0.666 5.003 4.350 -0.021 0.000 0.265 148 E C -1.588 175.082 176.600 0.115 0.000 0.882 148 E CA -0.801 55.688 56.400 0.148 0.000 0.759 148 E CB 2.046 31.800 29.700 0.089 0.000 1.148 148 E HN 0.513 nan 8.360 nan 0.000 0.412 149 I N 3.191 123.820 120.570 0.099 0.000 2.385 149 I HA 0.357 4.514 4.170 -0.021 0.000 0.294 149 I C -0.651 175.497 176.117 0.051 0.000 0.988 149 I CA -0.319 61.015 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 0.616 nan 8.210 nan 0.000 0.480 150 K N 5.528 125.956 120.400 0.046 0.000 2.507 150 K HA 0.819 5.126 4.320 -0.021 0.000 0.251 150 K C -1.634 175.050 176.600 0.141 0.000 0.943 150 K CA -0.492 55.859 56.287 0.107 0.000 0.794 150 K CB 1.628 34.215 32.500 0.145 0.000 1.188 150 K HN 0.582 nan 8.250 nan 0.000 0.428 151 A N 4.477 127.351 122.820 0.090 0.000 2.271 151 A HA 0.754 5.062 4.320 -0.021 0.000 0.317 151 A C -1.211 176.466 177.584 0.154 0.000 1.245 151 A CA -0.597 51.439 52.037 -0.001 0.000 0.857 151 A CB -0.186 18.761 19.000 -0.087 0.000 1.175 151 A HN 0.669 nan 8.150 nan 0.000 0.512 152 F N 0.357 120.312 119.950 0.007 0.000 2.619 152 F HA 0.817 5.331 4.527 -0.021 0.000 0.308 152 F C -0.215 175.632 175.800 0.078 0.000 1.097 152 F CA -1.214 56.806 58.000 0.034 0.000 0.953 152 F CB 1.294 40.316 39.000 0.037 0.000 1.287 152 F HN 0.658 nan 8.300 nan 0.000 0.446 153 A N 1.731 124.647 122.820 0.160 0.000 2.305 153 A HA 0.766 5.073 4.320 -0.021 0.000 0.322 153 A C -0.320 177.405 177.584 0.235 0.000 1.187 153 A CA -0.187 51.907 52.037 0.096 0.000 0.825 153 A CB 0.694 19.709 19.000 0.025 0.000 1.164 153 A HN 1.192 nan 8.150 nan 0.000 0.498 154 T N 0.632 115.326 114.554 0.234 0.000 2.824 154 T HA 0.706 5.043 4.350 -0.021 0.000 0.282 154 T C -0.531 174.262 174.700 0.156 0.000 0.993 154 T CA -0.624 61.589 62.100 0.188 0.000 0.967 154 T CB 0.871 69.897 68.868 0.263 0.000 0.960 154 T HN 0.903 nan 8.240 nan 0.000 0.441 155 H N 0.909 120.039 119.070 0.100 0.000 2.834 155 H HA 0.768 5.311 4.556 -0.022 0.000 0.369 155 H C -0.939 174.425 175.328 0.061 0.000 1.174 155 H CA -1.069 55.022 56.048 0.072 0.000 1.165 155 H CB 1.478 31.269 29.762 0.048 0.000 1.820 155 H HN 0.669 nan 8.280 nan 0.000 0.558 156 S N 0.659 116.446 115.700 0.146 0.000 2.722 156 S HA 0.560 5.017 4.470 -0.021 0.000 0.292 156 S C 0.173 174.848 174.600 0.127 0.000 1.135 156 S CA -0.578 57.669 58.200 0.078 0.000 1.003 156 S CB 1.743 64.981 63.200 0.063 0.000 1.067 156 S HN 0.914 nan 8.310 nan 0.000 0.546 157 T N -2.285 112.314 114.554 0.075 0.000 2.907 157 T HA 0.459 4.796 4.350 -0.021 0.000 0.290 157 T C 0.215 174.942 174.700 0.045 0.000 1.066 157 T CA -0.726 61.419 62.100 0.075 0.000 1.012 157 T CB 1.094 70.003 68.868 0.069 0.000 1.184 157 T HN 0.292 nan 8.240 nan 0.000 0.522 158 D N 0.368 120.791 120.400 0.039 0.000 2.116 158 D HA -0.111 4.516 4.640 -0.021 0.000 0.193 158 D C 2.048 178.359 176.300 0.019 0.000 0.998 158 D CA 1.170 55.185 54.000 0.026 0.000 0.836 158 D CB -0.454 40.360 40.800 0.022 0.000 0.951 158 D HN 0.465 nan 8.370 nan 0.000 0.449 159 V N 1.108 121.032 119.914 0.017 0.000 3.467 159 V HA -0.119 3.988 4.120 -0.021 0.000 0.275 159 V C 0.120 176.218 176.094 0.007 0.000 1.230 159 V CA 0.446 62.752 62.300 0.010 0.000 1.196 159 V CB -1.191 30.637 31.823 0.008 0.000 0.884 159 V HN 0.233 nan 8.190 nan 0.000 0.548 160 E N 0.691 120.898 120.200 0.011 0.000 2.302 160 E HA -0.206 4.131 4.350 -0.021 0.000 0.186 160 E C 0.090 176.691 176.600 0.001 0.000 1.444 160 E CA 1.136 57.540 56.400 0.008 0.000 0.671 160 E CB -0.976 28.727 29.700 0.005 0.000 1.122 160 E HN 0.981 nan 8.360 nan 0.000 0.366 161 E N 1.350 121.551 120.200 0.000 0.000 2.537 161 E HA 0.204 4.541 4.350 -0.021 0.000 0.301 161 E C -1.321 175.267 176.600 -0.021 0.000 0.990 161 E CA -0.587 55.805 56.400 -0.012 0.000 0.828 161 E CB 1.164 30.855 29.700 -0.015 0.000 1.243 161 E HN -0.082 nan 8.360 nan 0.000 0.414 162 D N 2.548 122.926 120.400 -0.036 0.000 2.354 162 D HA 0.359 4.986 4.640 -0.021 0.000 0.247 162 D C -0.442 175.784 176.300 -0.123 0.000 1.138 162 D CA 0.114 54.074 54.000 -0.067 0.000 0.958 162 D CB 0.864 41.639 40.800 -0.042 0.000 1.144 162 D HN 0.232 nan 8.370 nan 0.000 0.458 163 K N 1.005 121.251 120.400 -0.257 0.000 2.427 163 K HA 0.545 4.852 4.320 -0.021 0.000 0.252 163 K C -0.679 175.742 176.600 -0.298 0.000 0.931 163 K CA -0.694 55.411 56.287 -0.302 0.000 0.793 163 K CB 2.101 34.372 32.500 -0.381 0.000 1.211 163 K HN 0.282 nan 8.250 nan 0.000 0.426 164 I N 3.308 123.797 120.570 -0.135 0.000 2.697 164 I HA 0.175 4.332 4.170 -0.021 0.000 0.279 164 I C -2.290 173.820 176.117 -0.013 0.000 1.171 164 I CA -1.886 59.389 61.300 -0.040 0.000 1.135 164 I CB 0.870 38.825 38.000 -0.076 0.000 1.445 164 I HN 0.246 nan 8.210 nan 0.000 0.541 165 P HA 0.050 nan 4.420 nan 0.000 0.265 165 P C 0.806 178.135 177.300 0.048 0.000 1.193 165 P CA -0.174 62.964 63.100 0.063 0.000 0.765 165 P CB 1.066 32.846 31.700 0.134 0.000 0.823 166 K N 3.700 124.113 120.400 0.021 0.000 2.057 166 K HA -0.191 4.116 4.320 -0.021 0.000 0.207 166 K C 1.826 178.443 176.600 0.028 0.000 1.049 166 K CA 1.469 57.763 56.287 0.012 0.000 0.931 166 K CB -0.060 32.438 32.500 -0.003 0.000 0.714 166 K HN 0.438 nan 8.250 nan 0.000 0.440 167 K N 0.432 120.850 120.400 0.030 0.000 2.074 167 K HA -0.123 4.184 4.320 -0.021 0.000 0.209 167 K C 0.855 177.475 176.600 0.034 0.000 1.048 167 K CA 1.957 58.260 56.287 0.027 0.000 0.926 167 K CB -0.474 32.041 32.500 0.024 0.000 0.713 167 K HN 0.098 nan 8.250 nan 0.000 0.444 168 S N 1.242 116.974 115.700 0.054 0.000 3.513 168 S HA 0.217 4.674 4.470 -0.021 0.000 0.209 168 S C -0.219 174.431 174.600 0.083 0.000 1.446 168 S CA -0.333 57.901 58.200 0.057 0.000 1.150 168 S CB -0.353 62.891 63.200 0.074 0.000 1.266 168 S HN 0.492 nan 8.310 nan 0.000 0.502 169 S N -0.281 115.461 115.700 0.070 0.000 2.565 169 S HA 0.656 5.113 4.470 -0.021 0.000 0.274 169 S C -1.076 173.558 174.600 0.058 0.000 1.144 169 S CA -0.858 57.403 58.200 0.100 0.000 0.849 169 S CB 0.899 64.188 63.200 0.149 0.000 1.103 169 S HN 0.768 nan 8.310 nan 0.000 0.455 170 V N 0.067 120.017 119.914 0.059 0.000 2.735 170 V HA 0.779 4.886 4.120 -0.021 0.000 0.310 170 V C -0.264 175.856 176.094 0.043 0.000 1.061 170 V CA -0.941 61.378 62.300 0.032 0.000 0.913 170 V CB 1.623 33.450 31.823 0.006 0.000 1.005 170 V HN 1.070 nan 8.190 nan 0.000 0.428 171 R N 2.704 123.224 120.500 0.033 0.000 2.337 171 R HA 0.700 5.027 4.340 -0.021 0.000 0.319 171 R C -1.836 174.489 176.300 0.042 0.000 0.954 171 R CA -0.657 55.466 56.100 0.038 0.000 0.840 171 R CB 1.328 31.644 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 0.056 0.000 2.305 172 L HA 0.411 4.738 4.340 -0.021 0.000 0.284 172 L C -0.547 176.376 176.870 0.088 0.000 1.013 172 L CA -0.382 54.498 54.840 0.067 0.000 0.819 172 L CB 1.766 43.877 42.059 0.087 0.000 1.227 172 L HN 0.594 nan 8.230 nan 0.000 0.417 173 L N 5.722 126.995 121.223 0.084 0.000 2.353 173 L HA 0.404 4.731 4.340 -0.021 0.000 0.269 173 L C 0.423 177.376 176.870 0.138 0.000 1.085 173 L CA -0.363 54.547 54.840 0.116 0.000 0.938 173 L CB 0.132 42.252 42.059 0.101 0.000 1.312 173 L HN 0.577 nan 8.230 nan 0.000 0.429 174 I N 0.615 121.297 120.570 0.188 0.000 3.211 174 I HA 0.493 4.650 4.170 -0.021 0.000 0.297 174 I C 0.209 176.467 176.117 0.235 0.000 1.095 174 I CA -0.663 60.764 61.300 0.212 0.000 1.239 174 I CB 0.648 38.815 38.000 0.277 0.000 1.455 174 I HN 0.519 nan 8.210 nan 0.000 0.630 175 R N 1.090 121.691 120.500 0.167 0.000 2.725 175 R HA 0.567 4.894 4.340 -0.021 0.000 0.277 175 R C -1.358 174.865 176.300 -0.128 0.000 0.987 175 R CA -1.069 55.077 56.100 0.076 0.000 0.901 175 R CB 1.548 31.898 30.300 0.082 0.000 1.207 175 R HN 0.592 nan 8.270 nan 0.000 0.463 176 K N 2.471 122.614 120.400 -0.429 0.000 2.316 176 K HA 0.266 4.574 4.320 -0.021 0.000 0.267 176 K C -0.494 175.968 176.600 -0.231 0.000 1.025 176 K CA -0.776 55.184 56.287 -0.545 0.000 0.896 176 K CB 1.585 33.411 32.500 -1.124 0.000 1.124 176 K HN 0.577 nan 8.250 nan 0.000 0.451 177 V N 1.084 120.920 119.914 -0.130 0.000 2.539 177 V HA 0.396 4.503 4.120 -0.021 0.000 0.292 177 V C -0.339 175.747 176.094 -0.013 0.000 1.045 177 V CA -0.919 61.341 62.300 -0.067 0.000 0.945 177 V CB 1.651 33.378 31.823 -0.160 0.000 0.993 177 V HN 0.612 nan 8.190 nan 0.000 0.464 178 Q N 3.173 122.992 119.800 0.031 0.000 2.279 178 Q HA 0.422 4.749 4.340 -0.021 0.000 0.256 178 Q C -0.871 175.126 176.000 -0.005 0.000 0.937 178 Q CA 0.094 55.936 55.803 0.065 0.000 0.933 178 Q CB 0.684 29.485 28.738 0.105 0.000 1.189 178 Q HN 0.925 nan 8.270 nan 0.000 0.417 179 H N 0.475 119.640 119.070 0.158 0.000 2.572 179 H HA 0.418 4.961 4.556 -0.021 0.000 0.359 179 H C -0.496 174.923 175.328 0.152 0.000 1.134 179 H CA -0.660 55.476 56.048 0.146 0.000 1.187 179 H CB 1.939 31.750 29.762 0.083 0.000 1.597 179 H HN 0.731 nan 8.280 nan 0.000 0.524 180 A N 4.770 127.752 122.820 0.270 0.000 2.587 180 A HA 0.094 4.401 4.320 -0.021 0.000 0.233 180 A C -2.033 175.678 177.584 0.212 0.000 1.049 180 A CA -0.741 51.453 52.037 0.262 0.000 0.754 180 A CB -0.557 18.689 19.000 0.409 0.000 0.977 180 A HN 0.388 nan 8.150 nan 0.000 0.509 181 P HA 0.024 nan 4.420 nan 0.000 0.266 181 P C -0.296 177.073 177.300 0.115 0.000 1.195 181 P CA -0.132 63.069 63.100 0.168 0.000 0.768 181 P CB 0.423 32.200 31.700 0.129 0.000 0.838 182 R N 2.648 123.197 120.500 0.082 0.000 2.491 182 R HA 0.063 4.390 4.340 -0.021 0.000 0.283 182 R C -0.053 176.269 176.300 0.037 0.000 1.072 182 R CA 0.413 56.516 56.100 0.005 0.000 1.048 182 R CB -0.729 29.521 30.300 -0.083 0.000 0.983 182 R HN 0.576 nan 8.270 nan 0.000 0.450 183 D N 3.510 123.925 120.400 0.025 0.000 3.620 183 D HA -0.205 4.422 4.640 -0.021 0.000 0.237 183 D C 0.720 177.041 176.300 0.035 0.000 1.111 183 D CA 0.818 54.834 54.000 0.026 0.000 1.070 183 D CB -0.138 40.674 40.800 0.021 0.000 0.891 183 D HN 0.554 nan 8.370 nan 0.000 0.412 184 M N 0.260 119.881 119.600 0.035 0.000 2.751 184 M HA 0.248 4.715 4.480 -0.021 0.000 0.252 184 M C 1.268 177.580 176.300 0.019 0.000 1.264 184 M CA 1.281 56.601 55.300 0.033 0.000 1.237 184 M CB 0.499 33.120 32.600 0.035 0.000 1.242 184 M HN 0.453 nan 8.290 nan 0.000 0.525 185 G N 1.431 110.237 108.800 0.010 0.000 2.484 185 G HA2 0.032 3.979 3.960 -0.021 0.000 0.685 185 G HA3 0.032 3.979 3.960 -0.021 0.000 0.685 185 G C -2.965 171.929 174.900 -0.010 0.000 1.294 185 G CA -1.346 43.755 45.100 0.002 0.000 0.879 185 G HN 0.167 nan 8.290 nan 0.000 0.646 186 P HA 0.248 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 0.233 63.316 63.100 -0.027 0.000 0.772 186 P CB 0.648 32.335 31.700 -0.022 0.000 0.855 187 Q N 2.255 122.028 119.800 -0.046 0.000 2.377 187 Q HA 0.608 4.935 4.340 -0.021 0.000 0.271 187 Q C -2.429 173.547 176.000 -0.040 0.000 1.077 187 Q CA -2.032 53.746 55.803 -0.042 0.000 0.820 187 Q CB 1.162 29.863 28.738 -0.061 0.000 1.347 187 Q HN 0.308 nan 8.270 nan 0.000 0.444 188 P HA 0.161 nan 4.420 nan 0.000 0.293 188 P C -0.870 176.424 177.300 -0.010 0.000 1.298 188 P CA -0.458 62.634 63.100 -0.013 0.000 0.757 188 P CB 0.620 32.318 31.700 -0.003 0.000 1.262 189 R N -0.915 119.587 120.500 0.004 0.000 2.474 189 R HA 0.679 5.006 4.340 -0.021 0.000 0.295 189 R C -0.352 175.973 176.300 0.042 0.000 0.980 189 R CA -0.977 55.136 56.100 0.021 0.000 0.934 189 R CB 0.687 31.000 30.300 0.021 0.000 1.101 189 R HN 0.422 nan 8.270 nan 0.000 0.469 190 A N 2.900 125.765 122.820 0.075 0.000 2.475 190 A HA 0.115 4.422 4.320 -0.021 0.000 0.293 190 A C -0.167 177.468 177.584 0.085 0.000 1.252 190 A CA -0.190 51.906 52.037 0.098 0.000 0.920 190 A CB -0.191 18.903 19.000 0.158 0.000 1.125 190 A HN 0.777 nan 8.150 nan 0.000 0.528 191 E N 1.060 121.291 120.200 0.051 0.000 2.330 191 E HA 0.837 5.174 4.350 -0.021 0.000 0.256 191 E C -0.136 176.463 176.600 -0.001 0.000 1.146 191 E CA 0.615 57.031 56.400 0.027 0.000 0.945 191 E CB 1.413 31.109 29.700 -0.007 0.000 1.182 191 E HN 1.317 nan 8.360 nan 0.000 0.480 192 A N 0.465 123.244 122.820 -0.067 0.000 2.544 192 A HA 0.473 4.780 4.320 -0.021 0.000 0.300 192 A C -1.305 176.089 177.584 -0.317 0.000 0.963 192 A CA -0.189 51.666 52.037 -0.304 0.000 0.771 192 A CB 0.040 18.912 19.000 -0.213 0.000 1.125 192 A HN 0.639 nan 8.150 nan 0.000 0.377 193 S N 2.225 117.551 115.700 -0.622 0.000 2.540 193 S HA 0.902 5.359 4.470 -0.021 0.000 0.275 193 S C -1.129 173.211 174.600 -0.433 0.000 1.123 193 S CA -0.489 57.559 58.200 -0.254 0.000 0.907 193 S CB 1.346 64.472 63.200 -0.122 0.000 1.081 193 S HN 1.182 nan 8.310 nan 0.000 0.476 194 W N 1.022 122.317 121.300 -0.009 0.000 2.962 194 W HA 0.490 5.137 4.660 -0.022 0.000 0.341 194 W C -0.643 175.783 176.519 -0.155 0.000 1.155 194 W CA -0.712 56.558 57.345 -0.125 0.000 1.165 194 W CB 2.305 31.654 29.460 -0.186 0.000 1.435 194 W HN 0.644 nan 8.180 nan 0.000 0.546 195 Q N 2.200 121.969 119.800 -0.052 0.000 2.397 195 Q HA 0.236 4.563 4.340 -0.021 0.000 0.260 195 Q C -1.383 174.538 176.000 -0.131 0.000 1.002 195 Q CA -0.560 55.206 55.803 -0.063 0.000 0.716 195 Q CB 1.466 30.248 28.738 0.073 0.000 1.258 195 Q HN 0.264 nan 8.270 nan 0.000 0.477 196 F N 2.351 122.332 119.950 0.051 0.000 2.368 196 F HA 0.311 4.825 4.527 -0.022 0.000 0.362 196 F C 0.026 175.823 175.800 -0.004 0.000 1.137 196 F CA -0.441 57.611 58.000 0.087 0.000 1.161 196 F CB 0.259 39.285 39.000 0.043 0.000 1.265 196 F HN 0.383 nan 8.300 nan 0.000 0.530 197 F N 4.611 124.649 119.950 0.146 0.000 2.444 197 F HA 0.315 4.829 4.527 -0.021 0.000 0.360 197 F C 0.361 176.221 175.800 0.100 0.000 1.106 197 F CA -0.507 57.553 58.000 0.100 0.000 1.170 197 F CB 0.466 39.499 39.000 0.056 0.000 1.113 197 F HN 0.217 nan 8.300 nan 0.000 0.521 198 M N 2.794 122.501 119.600 0.179 0.000 2.072 198 M HA 0.243 4.711 4.480 -0.021 0.000 0.331 198 M C 0.502 176.869 176.300 0.113 0.000 1.004 198 M CA -0.416 54.961 55.300 0.128 0.000 0.952 198 M CB 1.355 34.000 32.600 0.076 0.000 1.511 198 M HN 0.648 nan 8.290 nan 0.000 0.422 199 S N 2.102 117.870 115.700 0.113 0.000 3.561 199 S HA -0.153 4.305 4.470 -0.021 0.000 0.318 199 S C 0.437 175.109 174.600 0.119 0.000 1.181 199 S CA 1.158 59.413 58.200 0.091 0.000 0.916 199 S CB -0.978 62.260 63.200 0.063 0.000 0.966 199 S HN 0.994 nan 8.310 nan 0.000 0.550 200 D N -1.884 118.633 120.400 0.194 0.000 2.495 200 D HA -0.146 4.481 4.640 -0.021 0.000 0.175 200 D C 0.122 176.614 176.300 0.319 0.000 1.040 200 D CA 1.700 55.873 54.000 0.288 0.000 1.049 200 D CB -0.701 40.196 40.800 0.162 0.000 1.105 200 D HN 0.542 nan 8.370 nan 0.000 0.457 201 K N 1.593 122.081 120.400 0.148 0.000 2.218 201 K HA 0.383 4.690 4.320 -0.021 0.000 0.276 201 K C -2.374 174.171 176.600 -0.092 0.000 1.022 201 K CA -1.053 55.258 56.287 0.040 0.000 0.946 201 K CB 1.580 34.094 32.500 0.024 0.000 1.000 201 K HN 0.104 nan 8.250 nan 0.000 0.468 202 P HA 0.296 nan 4.420 nan 0.000 0.290 202 P C -1.308 175.863 177.300 -0.216 0.000 1.283 202 P CA -0.892 61.908 63.100 -0.499 0.000 0.869 202 P CB 1.055 32.182 31.700 -0.955 0.000 1.100 203 L N 2.615 123.764 121.223 -0.125 0.000 2.342 203 L HA 0.504 4.831 4.340 -0.021 0.000 0.276 203 L C -0.383 176.548 176.870 0.101 0.000 0.997 203 L CA -0.457 54.388 54.840 0.008 0.000 0.838 203 L CB 0.945 43.034 42.059 0.049 0.000 1.224 203 L HN 0.246 nan 8.230 nan 0.000 0.416 204 R N 4.257 124.797 120.500 0.067 0.000 2.474 204 R HA 0.735 5.062 4.340 -0.021 0.000 0.295 204 R C -1.402 175.005 176.300 0.180 0.000 0.980 204 R CA -0.917 55.259 56.100 0.126 0.000 0.934 204 R CB 1.827 32.158 30.300 0.051 0.000 1.101 204 R HN 0.578 nan 8.270 nan 0.000 0.469 205 L N 1.592 122.987 121.223 0.287 0.000 2.406 205 L HA 0.653 4.981 4.340 -0.021 0.000 0.272 205 L C -1.457 175.634 176.870 0.367 0.000 0.980 205 L CA -0.299 54.711 54.840 0.283 0.000 0.831 205 L CB 1.932 44.169 42.059 0.297 0.000 1.253 205 L HN 0.760 nan 8.230 nan 0.000 0.406 206 A N 5.021 127.992 122.820 0.252 0.000 2.330 206 A HA 0.830 5.137 4.320 -0.021 0.000 0.313 206 A C -1.354 176.362 177.584 0.220 0.000 1.124 206 A CA -0.538 51.642 52.037 0.239 0.000 0.774 206 A CB 1.514 20.588 19.000 0.123 0.000 1.198 206 A HN 0.552 nan 8.150 nan 0.000 0.465 207 V N 1.363 121.448 119.914 0.285 0.000 2.513 207 V HA 0.747 4.854 4.120 -0.021 0.000 0.299 207 V C 0.339 176.525 176.094 0.152 0.000 1.035 207 V CA -0.470 61.959 62.300 0.215 0.000 0.889 207 V CB 1.644 33.630 31.823 0.272 0.000 0.988 207 V HN 0.858 nan 8.190 nan 0.000 0.440 208 S N 3.316 119.075 115.700 0.100 0.000 2.548 208 S HA 0.888 5.345 4.470 -0.021 0.000 0.286 208 S C -1.300 173.337 174.600 0.062 0.000 1.098 208 S CA -0.410 57.834 58.200 0.075 0.000 0.930 208 S CB 1.514 64.745 63.200 0.052 0.000 1.070 208 S HN 0.498 nan 8.310 nan 0.000 0.480 209 L N 2.570 123.837 121.223 0.073 0.000 2.401 209 L HA 0.488 4.815 4.340 -0.021 0.000 0.266 209 L C 1.245 178.177 176.870 0.104 0.000 0.991 209 L CA -0.123 54.770 54.840 0.088 0.000 0.818 209 L CB 2.089 44.223 42.059 0.124 0.000 1.321 209 L HN 0.793 nan 8.230 nan 0.000 0.413 210 S N 1.474 117.254 115.700 0.133 0.000 2.398 210 S HA -0.126 4.331 4.470 -0.021 0.000 0.220 210 S C 0.479 175.071 174.600 -0.013 0.000 1.038 210 S CA 1.085 59.322 58.200 0.061 0.000 1.080 210 S CB -0.525 62.712 63.200 0.063 0.000 1.039 210 S HN 0.639 nan 8.310 nan 0.000 0.419 211 K N 0.972 121.295 120.400 -0.127 0.000 2.354 211 K HA 0.553 4.860 4.320 -0.021 0.000 0.238 211 K C 0.731 177.227 176.600 -0.173 0.000 1.068 211 K CA -0.416 55.710 56.287 -0.269 0.000 0.925 211 K CB 0.614 32.797 32.500 -0.527 0.000 1.286 211 K HN 0.253 nan 8.250 nan 0.000 0.500 212 E N -0.038 120.079 120.200 -0.139 0.000 2.364 212 E HA 0.136 4.473 4.350 -0.021 0.000 0.196 212 E C -0.094 176.537 176.600 0.052 0.000 0.990 212 E CA 0.288 56.707 56.400 0.031 0.000 0.886 212 E CB 0.274 29.996 29.700 0.037 0.000 0.866 212 E HN 0.461 nan 8.360 nan 0.000 0.493 213 I N 1.475 121.941 120.570 -0.173 0.000 2.465 213 I HA 0.361 4.518 4.170 -0.021 0.000 0.291 213 I C -1.259 174.590 176.117 -0.447 0.000 1.014 213 I CA -1.056 60.169 61.300 -0.125 0.000 1.093 213 I CB 1.328 39.273 38.000 -0.091 0.000 1.267 213 I HN 0.009 nan 8.210 nan 0.000 0.431 214 Y N 4.580 124.816 120.300 -0.108 0.000 2.485 214 Y HA 0.503 5.040 4.550 -0.022 0.000 0.345 214 Y C -0.423 175.379 175.900 -0.165 0.000 0.998 214 Y CA -0.665 57.297 58.100 -0.231 0.000 1.059 214 Y CB 1.618 39.953 38.460 -0.209 0.000 1.234 214 Y HN 0.284 nan 8.280 nan 0.000 0.461 215 Y N 0.766 121.079 120.300 0.023 0.000 2.354 215 Y HA 0.228 4.765 4.550 -0.020 0.000 0.322 215 Y C 0.667 176.495 175.900 -0.120 0.000 1.253 215 Y CA -1.312 56.751 58.100 -0.062 0.000 1.272 215 Y CB 0.344 38.819 38.460 0.024 0.000 1.255 215 Y HN 0.462 nan 8.280 nan 0.000 0.500 216 H N 0.762 119.868 119.070 0.060 0.000 2.964 216 H HA 0.178 4.722 4.556 -0.021 0.000 0.328 216 H C 1.218 176.572 175.328 0.044 0.000 1.030 216 H CA 1.494 57.519 56.048 -0.038 0.000 1.445 216 H CB 0.399 30.055 29.762 -0.176 0.000 1.449 216 H HN 0.930 nan 8.280 nan 0.000 0.581 217 G N 3.120 111.993 108.800 0.121 0.000 2.299 217 G HA2 -0.280 3.667 3.960 -0.021 0.000 0.237 217 G HA3 -0.280 3.667 3.960 -0.021 0.000 0.237 217 G C 0.455 175.399 174.900 0.072 0.000 1.027 217 G CA 0.245 45.401 45.100 0.093 0.000 0.619 217 G HN 0.627 nan 8.290 nan 0.000 0.513 218 E N 2.450 122.707 120.200 0.095 0.000 2.376 218 E HA 0.354 4.691 4.350 -0.021 0.000 0.266 218 E C -2.159 174.452 176.600 0.019 0.000 1.009 218 E CA -1.541 54.912 56.400 0.088 0.000 0.902 218 E CB 0.727 30.510 29.700 0.137 0.000 0.972 218 E HN 0.203 nan 8.360 nan 0.000 0.439 219 P HA 0.095 nan 4.420 nan 0.000 0.271 219 P C -0.745 176.478 177.300 -0.128 0.000 1.216 219 P CA 0.289 63.352 63.100 -0.061 0.000 0.771 219 P CB 0.421 32.104 31.700 -0.030 0.000 0.864 220 I N 5.826 126.211 120.570 -0.308 0.000 2.307 220 I HA 0.255 4.412 4.170 -0.021 0.000 0.289 220 I C -2.093 173.832 176.117 -0.319 0.000 1.021 220 I CA -2.384 58.565 61.300 -0.585 0.000 1.224 220 I CB 1.462 38.860 38.000 -1.003 0.000 1.376 220 I HN 0.131 nan 8.210 nan 0.000 0.470 221 P HA 0.156 nan 4.420 nan 0.000 0.280 221 P C -0.573 176.677 177.300 -0.083 0.000 1.386 221 P CA -0.253 62.795 63.100 -0.086 0.000 0.899 221 P CB 0.592 32.280 31.700 -0.019 0.000 1.098 222 V N 2.923 122.780 119.914 -0.094 0.000 2.407 222 V HA 0.416 4.523 4.120 -0.021 0.000 0.278 222 V C 0.583 176.664 176.094 -0.020 0.000 1.037 222 V CA -0.165 62.099 62.300 -0.061 0.000 0.900 222 V CB 1.089 32.869 31.823 -0.071 0.000 0.983 222 V HN 0.349 nan 8.190 nan 0.000 0.459 223 T N 4.560 119.117 114.554 0.005 0.000 2.772 223 T HA 0.540 4.877 4.350 -0.021 0.000 0.288 223 T C -0.179 174.542 174.700 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 0.471 nan 8.240 nan 0.000 0.447 224 V N 2.525 122.457 119.914 0.030 0.000 2.472 224 V HA 0.815 4.922 4.120 -0.021 0.000 0.290 224 V C 0.143 176.264 176.094 0.043 0.000 1.037 224 V CA -0.939 61.388 62.300 0.044 0.000 0.908 224 V CB 1.457 33.296 31.823 0.027 0.000 0.985 224 V HN 1.013 nan 8.190 nan 0.000 0.454 225 A N 4.386 127.243 122.820 0.062 0.000 2.545 225 A HA 0.721 5.029 4.320 -0.021 0.000 0.300 225 A C -0.866 176.756 177.584 0.062 0.000 1.252 225 A CA -0.416 51.653 52.037 0.053 0.000 0.753 225 A CB 1.021 20.053 19.000 0.054 0.000 1.144 225 A HN 0.642 nan 8.150 nan 0.000 0.457 226 V N 2.209 122.149 119.914 0.043 0.000 2.350 226 V HA 0.400 4.507 4.120 -0.021 0.000 0.276 226 V C 0.328 176.439 176.094 0.028 0.000 1.028 226 V CA -0.144 62.180 62.300 0.041 0.000 0.860 226 V CB 1.235 33.070 31.823 0.020 0.000 0.990 226 V HN 0.750 nan 8.190 nan 0.000 0.453 227 T N 4.317 118.891 114.554 0.032 0.000 3.145 227 T HA 0.162 4.500 4.350 -0.021 0.000 0.362 227 T C 0.372 175.074 174.700 0.002 0.000 1.340 227 T CA -0.245 61.864 62.100 0.014 0.000 1.069 227 T CB -0.397 68.478 68.868 0.011 0.000 1.129 227 T HN 0.592 nan 8.240 nan 0.000 0.585 228 N N 1.918 120.617 118.700 -0.001 0.000 2.466 228 N HA 0.057 4.784 4.740 -0.021 0.000 0.263 228 N C 0.595 176.096 175.510 -0.015 0.000 1.178 228 N CA -0.211 52.833 53.050 -0.009 0.000 0.983 228 N CB 0.320 38.801 38.487 -0.010 0.000 1.331 228 N HN 0.268 nan 8.380 nan 0.000 0.500 229 S N 0.401 116.086 115.700 -0.026 0.000 2.577 229 S HA 0.017 4.474 4.470 -0.021 0.000 0.219 229 S C 0.972 175.559 174.600 -0.021 0.000 0.962 229 S CA -0.366 57.818 58.200 -0.026 0.000 0.921 229 S CB -0.087 63.089 63.200 -0.041 0.000 0.789 229 S HN 0.760 nan 8.310 nan 0.000 0.497 230 T N -0.257 114.285 114.554 -0.019 0.000 2.814 230 T HA 0.361 4.698 4.350 -0.021 0.000 0.284 230 T C 0.727 175.425 174.700 -0.003 0.000 0.998 230 T CA -0.566 61.529 62.100 -0.009 0.000 0.935 230 T CB 1.021 69.885 68.868 -0.007 0.000 1.167 230 T HN 0.071 nan 8.240 nan 0.000 0.545 231 E N -0.346 119.855 120.200 0.002 0.000 2.400 231 E HA 0.114 4.451 4.350 -0.021 0.000 0.195 231 E C 0.219 176.818 176.600 -0.002 0.000 1.012 231 E CA 0.119 56.521 56.400 0.002 0.000 0.875 231 E CB 0.263 29.966 29.700 0.006 0.000 0.859 231 E HN 0.455 nan 8.360 nan 0.000 0.498 232 K N -0.090 120.307 120.400 -0.005 0.000 2.127 232 K HA 0.256 4.563 4.320 -0.021 0.000 0.240 232 K C -0.419 176.173 176.600 -0.014 0.000 1.024 232 K CA -0.093 56.188 56.287 -0.009 0.000 0.918 232 K CB 1.502 33.994 32.500 -0.012 0.000 1.108 232 K HN -0.205 nan 8.250 nan 0.000 0.485 233 T N 0.395 114.938 114.554 -0.017 0.000 2.829 233 T HA 0.275 4.612 4.350 -0.021 0.000 0.280 233 T C -0.814 173.870 174.700 -0.027 0.000 0.999 233 T CA -0.766 61.323 62.100 -0.019 0.000 0.983 233 T CB 1.283 70.142 68.868 -0.015 0.000 0.968 233 T HN 0.135 nan 8.240 nan 0.000 0.446 234 V N 5.089 124.985 119.914 -0.029 0.000 2.352 234 V HA 0.119 4.226 4.120 -0.021 0.000 0.253 234 V C 1.515 177.590 176.094 -0.032 0.000 1.083 234 V CA 0.025 62.302 62.300 -0.038 0.000 0.993 234 V CB 0.026 31.826 31.823 -0.039 0.000 1.111 234 V HN 0.822 nan 8.190 nan 0.000 0.490 235 K N 2.695 123.075 120.400 -0.033 0.000 2.211 235 K HA 0.026 4.333 4.320 -0.021 0.000 0.203 235 K C 0.843 177.426 176.600 -0.028 0.000 1.050 235 K CA 0.915 57.186 56.287 -0.027 0.000 0.945 235 K CB 0.271 32.755 32.500 -0.026 0.000 0.732 235 K HN 0.436 nan 8.250 nan 0.000 0.451 236 K N 0.270 120.649 120.400 -0.035 0.000 2.536 236 K HA 0.430 4.737 4.320 -0.021 0.000 0.269 236 K C -1.636 174.940 176.600 -0.041 0.000 0.965 236 K CA -0.589 55.677 56.287 -0.034 0.000 0.860 236 K CB 1.918 34.398 32.500 -0.033 0.000 1.423 236 K HN -0.134 nan 8.250 nan 0.000 0.438 237 I N 2.585 123.134 120.570 -0.035 0.000 2.500 237 I HA 0.283 4.440 4.170 -0.021 0.000 0.286 237 I C -0.934 175.163 176.117 -0.033 0.000 1.063 237 I CA -0.642 60.635 61.300 -0.037 0.000 1.062 237 I CB 2.106 40.089 38.000 -0.028 0.000 1.223 237 I HN 0.319 nan 8.210 nan 0.000 0.435 238 K N 5.147 125.523 120.400 -0.038 0.000 2.244 238 K HA 0.732 5.039 4.320 -0.021 0.000 0.260 238 K C -1.365 175.218 176.600 -0.028 0.000 0.951 238 K CA -0.511 55.758 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 6.314 126.216 119.914 -0.020 0.000 2.443 239 V HA 0.464 4.571 4.120 -0.021 0.000 0.293 239 V C -0.912 175.177 176.094 -0.008 0.000 1.021 239 V CA -0.875 61.416 62.300 -0.016 0.000 0.848 239 V CB 0.805 32.615 31.823 -0.021 0.000 0.998 239 V HN 0.643 nan 8.190 nan 0.000 0.424 240 L N 3.254 124.482 121.223 0.007 0.000 2.393 240 L HA 0.913 5.241 4.340 -0.021 0.000 0.260 240 L C -0.749 176.158 176.870 0.061 0.000 1.002 240 L CA -1.040 53.815 54.840 0.024 0.000 0.818 240 L CB 2.219 44.292 42.059 0.023 0.000 1.369 240 L HN 0.210 nan 8.230 nan 0.000 0.412 241 V N 1.160 121.126 119.914 0.086 0.000 2.406 241 V HA 0.384 4.491 4.120 -0.021 0.000 0.272 241 V C -0.041 176.155 176.094 0.171 0.000 1.043 241 V CA -0.212 62.195 62.300 0.178 0.000 0.915 241 V CB 0.953 32.897 31.823 0.202 0.000 0.988 241 V HN 0.788 nan 8.190 nan 0.000 0.466 242 E N 3.690 123.990 120.200 0.167 0.000 2.171 242 E HA 0.371 4.708 4.350 -0.021 0.000 0.271 242 E C -0.755 175.860 176.600 0.025 0.000 0.916 242 E CA -0.574 55.877 56.400 0.085 0.000 0.774 242 E CB 2.456 32.183 29.700 0.046 0.000 1.128 242 E HN 0.625 nan 8.360 nan 0.000 0.403 243 Q N 2.663 122.425 119.800 -0.064 0.000 2.290 243 Q HA 0.339 4.666 4.340 -0.021 0.000 0.259 243 Q C -1.344 174.484 176.000 -0.287 0.000 0.941 243 Q CA -0.606 54.991 55.803 -0.343 0.000 0.912 243 Q CB 1.467 30.031 28.738 -0.290 0.000 1.244 243 Q HN 0.310 nan 8.270 nan 0.000 0.441 244 V N 4.095 123.803 119.914 -0.343 0.000 2.313 244 V HA 0.314 4.421 4.120 -0.021 0.000 0.278 244 V C -0.203 175.754 176.094 -0.228 0.000 1.017 244 V CA -0.591 61.554 62.300 -0.258 0.000 0.823 244 V CB 1.364 33.099 31.823 -0.146 0.000 1.010 244 V HN 0.784 nan 8.190 nan 0.000 0.443 245 T N 4.061 118.496 114.554 -0.199 0.000 2.875 245 T HA 0.459 4.796 4.350 -0.021 0.000 0.284 245 T C -0.155 174.563 174.700 0.030 0.000 0.995 245 T CA -0.465 61.585 62.100 -0.083 0.000 1.060 245 T CB 0.904 69.708 68.868 -0.107 0.000 0.967 245 T HN 0.675 nan 8.240 nan 0.000 0.476 246 N N 1.088 119.852 118.700 0.106 0.000 2.607 246 N HA 0.356 5.083 4.740 -0.021 0.000 0.271 246 N C -1.077 174.539 175.510 0.177 0.000 1.142 246 N CA -0.366 52.799 53.050 0.193 0.000 0.810 246 N CB 1.138 39.734 38.487 0.183 0.000 1.306 246 N HN 0.311 nan 8.380 nan 0.000 0.536 247 V N 2.486 122.545 119.914 0.242 0.000 2.529 247 V HA 0.038 4.145 4.120 -0.021 0.000 0.292 247 V C 1.129 177.292 176.094 0.115 0.000 1.028 247 V CA 0.092 62.535 62.300 0.238 0.000 1.074 247 V CB 0.886 32.945 31.823 0.394 0.000 0.958 247 V HN 0.568 nan 8.190 nan 0.000 0.481 248 V N 3.280 123.200 119.914 0.009 0.000 3.070 248 V HA 0.395 4.502 4.120 -0.021 0.000 0.345 248 V C 0.407 176.408 176.094 -0.155 0.000 1.403 248 V CA 0.372 62.639 62.300 -0.056 0.000 1.155 248 V CB 0.520 32.320 31.823 -0.038 0.000 1.140 248 V HN 0.570 nan 8.190 nan 0.000 0.505 249 L N -0.515 120.564 121.223 -0.239 0.000 2.738 249 L HA 0.480 4.808 4.340 -0.021 0.000 0.175 249 L C 1.906 178.660 176.870 -0.193 0.000 1.125 249 L CA 1.430 56.091 54.840 -0.299 0.000 0.857 249 L CB -0.343 41.228 42.059 -0.812 0.000 1.300 249 L HN 0.357 nan 8.230 nan 0.000 0.499 250 Y N -0.182 119.959 120.300 -0.264 0.000 2.436 250 Y HA 0.315 4.853 4.550 -0.021 0.000 0.288 250 Y C 0.509 176.108 175.900 -0.502 0.000 1.112 250 Y CA 0.364 58.106 58.100 -0.596 0.000 1.220 250 Y CB 0.492 38.546 38.460 -0.677 0.000 1.073 250 Y HN 0.207 nan 8.280 nan 0.000 0.552 251 S N -0.187 115.257 115.700 -0.427 0.000 2.562 251 S HA 0.283 4.740 4.470 -0.021 0.000 0.274 251 S C -0.571 173.981 174.600 -0.079 0.000 1.160 251 S CA -0.344 57.639 58.200 -0.361 0.000 0.933 251 S CB 0.657 63.609 63.200 -0.413 0.000 1.100 251 S HN 0.390 nan 8.310 nan 0.000 0.468 252 S N 2.213 117.871 115.700 -0.069 0.000 3.829 252 S HA 0.239 4.696 4.470 -0.021 0.000 0.250 252 S C -0.353 174.295 174.600 0.080 0.000 1.263 252 S CA -0.308 57.901 58.200 0.015 0.000 0.955 252 S CB -0.981 62.206 63.200 -0.023 0.000 1.611 252 S HN 0.668 nan 8.310 nan 0.000 0.483 253 D N 1.748 122.254 120.400 0.176 0.000 2.329 253 D HA 0.383 5.010 4.640 -0.021 0.000 0.246 253 D C -0.645 175.786 176.300 0.218 0.000 1.111 253 D CA -0.020 54.091 54.000 0.186 0.000 0.941 253 D CB 0.503 41.524 40.800 0.367 0.000 1.169 253 D HN 0.640 nan 8.370 nan 0.000 0.441 254 Y N 0.836 121.043 120.300 -0.157 0.000 2.457 254 Y HA 0.429 4.966 4.550 -0.021 0.000 0.343 254 Y C -1.804 173.906 175.900 -0.318 0.000 0.994 254 Y CA -0.771 57.273 58.100 -0.093 0.000 1.031 254 Y CB 1.046 39.461 38.460 -0.075 0.000 1.246 254 Y HN 0.281 nan 8.280 nan 0.000 0.449 255 Y N 5.569 125.462 120.300 -0.679 0.000 2.524 255 Y HA 0.711 5.248 4.550 -0.021 0.000 0.347 255 Y C -0.930 174.586 175.900 -0.640 0.000 1.005 255 Y CA -1.413 56.394 58.100 -0.489 0.000 1.025 255 Y CB 2.118 40.438 38.460 -0.232 0.000 1.275 255 Y HN 0.433 nan 8.280 nan 0.000 0.460 256 I N 3.757 124.202 120.570 -0.208 0.000 2.540 256 I HA 0.369 4.526 4.170 -0.021 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 -0.149 0.000 1.080 256 I CB 1.205 39.156 38.000 -0.081 0.000 1.205 256 I HN 0.385 nan 8.210 nan 0.000 0.459 257 K N 3.332 123.714 120.400 -0.029 0.000 2.328 257 K HA 0.580 4.887 4.320 -0.021 0.000 0.246 257 K C -0.497 176.115 176.600 0.020 0.000 0.955 257 K CA -0.823 55.468 56.287 0.007 0.000 0.817 257 K CB 2.439 34.948 32.500 0.015 0.000 1.208 257 K HN 0.305 nan 8.250 nan 0.000 0.432 258 T N 1.428 116.001 114.554 0.032 0.000 2.749 258 T HA 0.160 4.497 4.350 -0.021 0.000 0.295 258 T C 1.073 175.808 174.700 0.059 0.000 0.936 258 T CA -0.477 61.651 62.100 0.047 0.000 1.060 258 T CB 0.287 69.176 68.868 0.035 0.000 0.904 258 T HN 0.428 nan 8.240 nan 0.000 0.500 259 V N 0.397 120.366 119.914 0.090 0.000 3.319 259 V HA 0.819 4.926 4.120 -0.021 0.000 0.317 259 V C 0.315 176.457 176.094 0.080 0.000 1.411 259 V CA -0.206 62.154 62.300 0.099 0.000 1.112 259 V CB -0.982 30.940 31.823 0.166 0.000 1.031 259 V HN 0.977 nan 8.190 nan 0.000 0.448 260 A N -0.515 122.343 122.820 0.063 0.000 2.586 260 A HA 0.933 5.240 4.320 -0.021 0.000 0.296 260 A C -0.778 176.822 177.584 0.028 0.000 1.040 260 A CA 0.094 52.153 52.037 0.037 0.000 0.701 260 A CB 0.755 19.772 19.000 0.029 0.000 1.277 260 A HN 1.935 nan 8.150 nan 0.000 0.413 261 A N 0.449 123.276 122.820 0.011 0.000 2.597 261 A HA 0.864 5.171 4.320 -0.021 0.000 0.292 261 A C -1.060 176.520 177.584 -0.005 0.000 1.057 261 A CA 0.012 52.051 52.037 0.004 0.000 0.674 261 A CB 1.461 20.466 19.000 0.008 0.000 1.278 261 A HN 1.353 nan 8.150 nan 0.000 0.416 262 E N 0.611 120.805 120.200 -0.010 0.000 2.551 262 E HA 0.354 4.691 4.350 -0.021 0.000 0.321 262 E C -0.973 175.619 176.600 -0.015 0.000 0.975 262 E CA -0.054 56.338 56.400 -0.013 0.000 0.784 262 E CB 0.840 30.529 29.700 -0.019 0.000 1.493 262 E HN 0.757 nan 8.360 nan 0.000 0.385 263 E N 1.878 122.070 120.200 -0.013 0.000 2.214 263 E HA 0.841 5.178 4.350 -0.021 0.000 0.274 263 E C -0.922 175.669 176.600 -0.015 0.000 0.977 263 E CA -1.096 55.295 56.400 -0.016 0.000 0.827 263 E CB 2.037 31.728 29.700 -0.015 0.000 1.130 263 E HN 0.253 nan 8.360 nan 0.000 0.394 264 A N 2.671 125.481 122.820 -0.017 0.000 2.488 264 A HA 0.332 4.639 4.320 -0.021 0.000 0.298 264 A C -1.304 176.270 177.584 -0.017 0.000 1.044 264 A CA -1.042 50.985 52.037 -0.015 0.000 0.693 264 A CB 1.595 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 2.090 121.880 119.800 -0.015 0.000 3.181 265 Q HA 0.270 4.597 4.340 -0.021 0.000 0.293 265 Q C 0.076 176.067 176.000 -0.015 0.000 1.406 265 Q CA -0.085 55.708 55.803 -0.016 0.000 1.026 265 Q CB -0.129 28.600 28.738 -0.014 0.000 1.630 265 Q HN 0.620 nan 8.270 nan 0.000 0.553 266 E N 0.973 121.163 120.200 -0.017 0.000 2.451 266 E HA 0.174 4.511 4.350 -0.021 0.000 0.256 266 E C -0.310 176.280 176.600 -0.015 0.000 1.294 266 E CA -0.082 56.309 56.400 -0.015 0.000 1.005 266 E CB 0.409 30.100 29.700 -0.015 0.000 0.990 266 E HN -0.008 nan 8.360 nan 0.000 0.505 267 K N 0.073 120.465 120.400 -0.013 0.000 2.668 267 K HA 0.296 4.603 4.320 -0.021 0.000 0.246 267 K C -1.734 174.860 176.600 -0.011 0.000 0.976 267 K CA -0.320 55.959 56.287 -0.012 0.000 0.902 267 K CB 1.172 33.666 32.500 -0.010 0.000 1.172 267 K HN 0.152 nan 8.250 nan 0.000 0.452 268 V N 6.485 126.391 119.914 -0.013 0.000 2.289 268 V HA 0.438 4.545 4.120 -0.021 0.000 0.272 268 V C -2.123 173.964 176.094 -0.011 0.000 1.026 268 V CA -1.575 60.718 62.300 -0.011 0.000 0.807 268 V CB 0.799 32.615 31.823 -0.011 0.000 1.044 268 V HN 0.623 nan 8.190 nan 0.000 0.443 269 P HA 0.412 nan 4.420 nan 0.000 0.279 269 P C -2.814 174.482 177.300 -0.007 0.000 1.276 269 P CA -2.221 60.874 63.100 -0.008 0.000 0.801 269 P CB 0.189 31.885 31.700 -0.006 0.000 1.127 270 P HA -0.093 nan 4.420 nan 0.000 0.266 270 P C 0.255 177.553 177.300 -0.004 0.000 1.180 270 P CA 0.962 64.059 63.100 -0.005 0.000 0.765 270 P CB -0.383 31.316 31.700 -0.002 0.000 0.806 271 N N -1.357 117.341 118.700 -0.004 0.000 2.708 271 N HA -0.180 4.548 4.740 -0.021 0.000 0.251 271 N C -0.565 174.943 175.510 -0.002 0.000 1.123 271 N CA 1.571 54.620 53.050 -0.003 0.000 0.739 271 N CB -1.478 37.008 38.487 -0.001 0.000 1.113 271 N HN 0.555 nan 8.380 nan 0.000 0.561 272 S N -2.122 113.577 115.700 -0.003 0.000 2.536 272 S HA 0.757 5.214 4.470 -0.021 0.000 0.287 272 S C -0.322 174.277 174.600 -0.001 0.000 1.101 272 S CA -0.057 58.142 58.200 -0.002 0.000 0.950 272 S CB 2.728 65.926 63.200 -0.002 0.000 1.056 272 S HN 0.302 nan 8.310 nan 0.000 0.481 273 S N 3.018 118.719 115.700 0.001 0.000 2.513 273 S HA 0.790 5.247 4.470 -0.021 0.000 0.299 273 S C -1.123 173.480 174.600 0.005 0.000 1.087 273 S CA -0.760 57.443 58.200 0.005 0.000 1.012 273 S CB 1.173 64.377 63.200 0.007 0.000 1.044 273 S HN 1.051 nan 8.310 nan 0.000 0.485 274 L N 3.048 124.275 121.223 0.007 0.000 2.401 274 L HA 0.793 5.120 4.340 -0.021 0.000 0.266 274 L C -1.222 175.655 176.870 0.011 0.000 0.991 274 L CA -0.091 54.753 54.840 0.006 0.000 0.818 274 L CB 2.416 44.477 42.059 0.002 0.000 1.321 274 L HN 0.791 nan 8.230 nan 0.000 0.413 275 T N 3.590 118.149 114.554 0.010 0.000 2.906 275 T HA 0.415 4.752 4.350 -0.021 0.000 0.302 275 T C -0.794 173.911 174.700 0.008 0.000 1.002 275 T CA -0.600 61.508 62.100 0.013 0.000 0.988 275 T CB 1.242 70.118 68.868 0.014 0.000 0.972 275 T HN 0.464 nan 8.240 nan 0.000 0.447 276 K N 1.494 121.899 120.400 0.008 0.000 2.281 276 K HA 0.706 5.013 4.320 -0.021 0.000 0.242 276 K C -0.757 175.843 176.600 0.001 0.000 0.971 276 K CA -0.784 55.505 56.287 0.002 0.000 0.834 276 K CB 1.767 34.266 32.500 -0.002 0.000 1.181 276 K HN 0.409 nan 8.250 nan 0.000 0.435 277 T N 2.914 117.466 114.554 -0.004 0.000 2.934 277 T HA 0.338 4.675 4.350 -0.021 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 0.265 69.129 68.868 -0.007 0.000 1.009 277 T HN 0.249 nan 8.240 nan 0.000 0.471 278 L N 1.939 123.147 121.223 -0.025 0.000 2.448 278 L HA 0.714 5.042 4.340 -0.021 0.000 0.258 278 L C 0.806 177.645 176.870 -0.051 0.000 1.104 278 L CA -0.296 54.524 54.840 -0.034 0.000 0.800 278 L CB 0.959 42.997 42.059 -0.034 0.000 1.241 278 L HN 0.424 nan 8.230 nan 0.000 0.472 279 T N 1.554 116.074 114.554 -0.056 0.000 3.031 279 T HA 0.665 5.002 4.350 -0.021 0.000 0.305 279 T C -0.977 173.675 174.700 -0.080 0.000 0.985 279 T CA -0.374 61.681 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 0.211 nan 8.240 nan 0.000 0.444 280 L N 2.881 124.032 121.223 -0.120 0.000 2.342 280 L HA 0.865 5.192 4.340 -0.021 0.000 0.271 280 L C -0.567 176.226 176.870 -0.128 0.000 1.008 280 L CA -1.087 53.691 54.840 -0.103 0.000 0.818 280 L CB 2.142 44.142 42.059 -0.098 0.000 1.296 280 L HN 0.295 nan 8.230 nan 0.000 0.427 281 V N 2.536 122.403 119.914 -0.077 0.000 2.398 281 V HA 0.331 4.438 4.120 -0.021 0.000 0.282 281 V C -2.303 173.774 176.094 -0.029 0.000 1.014 281 V CA -1.256 61.005 62.300 -0.066 0.000 0.838 281 V CB 1.621 33.424 31.823 -0.033 0.000 1.018 281 V HN 0.577 nan 8.190 nan 0.000 0.432 282 P HA 0.387 nan 4.420 nan 0.000 0.276 282 P C -1.003 176.320 177.300 0.038 0.000 1.264 282 P CA 0.121 63.233 63.100 0.020 0.000 0.769 282 P CB 1.037 32.757 31.700 0.033 0.000 0.840 283 L N 2.991 124.246 121.223 0.054 0.000 2.376 283 L HA 0.350 4.677 4.340 -0.021 0.000 0.258 283 L C 1.455 178.364 176.870 0.065 0.000 1.013 283 L CA -0.994 53.885 54.840 0.065 0.000 0.822 283 L CB 1.632 43.721 42.059 0.050 0.000 1.388 283 L HN 0.081 nan 8.230 nan 0.000 0.413 284 L N 1.841 123.101 121.223 0.062 0.000 2.156 284 L HA 0.062 4.390 4.340 -0.021 0.000 0.208 284 L C 2.241 179.134 176.870 0.039 0.000 1.095 284 L CA 2.112 56.983 54.840 0.052 0.000 0.770 284 L CB -0.423 41.663 42.059 0.044 0.000 0.914 284 L HN 0.803 nan 8.230 nan 0.000 0.439 285 A N -0.835 122.007 122.820 0.036 0.000 2.121 285 A HA -0.143 4.164 4.320 -0.021 0.000 0.218 285 A C 1.944 179.544 177.584 0.027 0.000 1.154 285 A CA 1.137 53.192 52.037 0.029 0.000 0.679 285 A CB -0.715 18.302 19.000 0.028 0.000 0.795 285 A HN 0.536 nan 8.150 nan 0.000 0.458 286 N N 0.691 119.410 118.700 0.031 0.000 2.094 286 N HA -0.097 4.630 4.740 -0.021 0.000 0.191 286 N C 0.518 176.042 175.510 0.024 0.000 1.023 286 N CA 1.031 54.098 53.050 0.028 0.000 0.857 286 N CB -0.232 38.275 38.487 0.033 0.000 1.013 286 N HN 0.533 nan 8.380 nan 0.000 0.426 287 N N -0.508 118.207 118.700 0.026 0.000 2.292 287 N HA 0.218 4.945 4.740 -0.021 0.000 0.303 287 N C 0.231 175.752 175.510 0.019 0.000 1.140 287 N CA -0.406 52.657 53.050 0.022 0.000 0.788 287 N CB 1.594 40.095 38.487 0.024 0.000 1.361 287 N HN -0.207 nan 8.380 nan 0.000 0.489 288 R N 0.472 120.981 120.500 0.015 0.000 2.153 288 R HA -0.002 4.325 4.340 -0.021 0.000 0.218 288 R C -0.109 176.197 176.300 0.010 0.000 1.072 288 R CA 0.678 56.786 56.100 0.012 0.000 0.990 288 R CB -0.210 30.097 30.300 0.010 0.000 0.889 288 R HN 0.532 nan 8.270 nan 0.000 0.452 289 E N 0.705 120.912 120.200 0.011 0.000 2.003 289 E HA 0.052 4.389 4.350 -0.021 0.000 0.279 289 E C -0.031 176.574 176.600 0.007 0.000 1.132 289 E CA 0.259 56.665 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 0.012 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 4.557 4.340 -0.021 0.000 0.216 290 R C 0.201 176.489 176.300 -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 30.771 30.300 -0.007 0.000 1.046 290 R HN 0.218 nan 8.270 nan 0.000 0.508 291 R N 0.039 120.530 120.500 -0.015 0.000 2.308 291 R HA 0.223 4.551 4.340 -0.021 0.000 0.305 291 R C 0.519 176.810 176.300 -0.015 0.000 1.053 291 R CA 0.634 56.721 56.100 -0.022 0.000 0.957 291 R CB 1.330 31.625 30.300 -0.008 0.000 1.022 291 R HN 0.347 nan 8.270 nan 0.000 0.461 292 G N 2.524 111.294 108.800 -0.050 0.000 2.218 292 G HA2 -0.229 3.718 3.960 -0.021 0.000 0.216 292 G HA3 -0.229 3.718 3.960 -0.021 0.000 0.216 292 G C 0.251 175.053 174.900 -0.163 0.000 0.994 292 G CA 0.042 45.117 45.100 -0.040 0.000 0.637 292 G HN 0.592 nan 8.290 nan 0.000 0.505 293 I N -1.080 119.408 120.570 -0.137 0.000 3.076 293 I HA 0.868 5.025 4.170 -0.021 0.000 0.313 293 I C 0.424 176.442 176.117 -0.165 0.000 1.053 293 I CA -1.043 60.175 61.300 -0.136 0.000 1.048 293 I CB 2.022 39.997 38.000 -0.042 0.000 1.264 293 I HN 0.346 nan 8.210 nan 0.000 0.498 294 A N 3.408 126.154 122.820 -0.124 0.000 2.280 294 A HA 0.687 4.995 4.320 -0.021 0.000 0.320 294 A C -0.491 177.093 177.584 -0.000 0.000 1.366 294 A CA -0.392 51.594 52.037 -0.085 0.000 0.938 294 A CB -0.041 18.905 19.000 -0.089 0.000 1.157 294 A HN 0.562 nan 8.150 nan 0.000 0.536 295 L N 1.228 122.451 121.223 -0.001 0.000 2.635 295 L HA 0.476 4.803 4.340 -0.021 0.000 0.250 295 L C 1.272 178.172 176.870 0.050 0.000 1.117 295 L CA -0.017 54.841 54.840 0.030 0.000 0.834 295 L CB 0.564 42.629 42.059 0.009 0.000 1.544 295 L HN 0.730 nan 8.230 nan 0.000 0.511 296 D N -2.209 118.224 120.400 0.055 0.000 2.433 296 D HA 0.284 4.911 4.640 -0.021 0.000 0.211 296 D C 0.399 176.746 176.300 0.078 0.000 1.114 296 D CA 0.345 54.391 54.000 0.076 0.000 0.837 296 D CB 0.644 41.486 40.800 0.070 0.000 0.984 296 D HN 0.503 nan 8.370 nan 0.000 0.505 297 G N -0.428 108.406 108.800 0.056 0.000 2.815 297 G HA2 0.357 4.304 3.960 -0.021 0.000 0.305 297 G HA3 0.357 4.304 3.960 -0.021 0.000 0.305 297 G C -1.081 173.816 174.900 -0.005 0.000 1.277 297 G CA -0.856 44.283 45.100 0.065 0.000 0.795 297 G HN -0.087 nan 8.290 nan 0.000 0.528 298 K N 0.306 120.657 120.400 -0.083 0.000 2.270 298 K HA 0.235 4.542 4.320 -0.021 0.000 0.276 298 K C 1.156 177.647 176.600 -0.183 0.000 1.023 298 K CA -0.564 55.573 56.287 -0.250 0.000 0.955 298 K CB 2.274 34.374 32.500 -0.666 0.000 0.975 298 K HN 0.435 nan 8.250 nan 0.000 0.471 299 I N 2.588 123.073 120.570 -0.141 0.000 2.657 299 I HA -0.309 3.848 4.170 -0.021 0.000 0.261 299 I C 2.128 178.202 176.117 -0.071 0.000 1.212 299 I CA 1.591 62.841 61.300 -0.084 0.000 1.453 299 I CB 0.168 38.125 38.000 -0.072 0.000 1.092 299 I HN 0.549 nan 8.210 nan 0.000 0.452 300 K N -0.838 119.487 120.400 -0.124 0.000 2.276 300 K HA -0.007 4.300 4.320 -0.021 0.000 0.198 300 K C 0.444 177.076 176.600 0.053 0.000 1.052 300 K CA 0.034 56.290 56.287 -0.052 0.000 0.984 300 K CB -0.395 32.065 32.500 -0.065 0.000 0.836 300 K HN 0.204 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 0.013 4.557 4.556 -0.020 0.000 0.343 301 H C 1.104 176.431 175.328 -0.002 0.000 1.054 301 H CA 0.351 56.397 56.048 -0.004 0.000 1.412 301 H CB 1.108 30.866 29.762 -0.007 0.000 1.385 301 H HN 0.375 nan 8.280 nan 0.000 0.600 302 E N 1.453 121.726 120.200 0.122 0.000 2.028 302 E HA -0.148 4.189 4.350 -0.021 0.000 0.190 302 E C 0.566 177.195 176.600 0.048 0.000 0.984 302 E CA 0.942 57.379 56.400 0.061 0.000 0.800 302 E CB 0.171 29.891 29.700 0.033 0.000 0.758 302 E HN 0.759 nan 8.360 nan 0.000 0.448 303 D N 0.520 120.940 120.400 0.034 0.000 2.355 303 D HA -0.048 4.579 4.640 -0.021 0.000 0.253 303 D C -0.232 176.085 176.300 0.028 0.000 1.187 303 D CA 0.268 54.277 54.000 0.015 0.000 0.900 303 D CB -0.162 40.627 40.800 -0.017 0.000 0.915 303 D HN -0.095 nan 8.370 nan 0.000 0.516 304 T N 1.822 116.410 114.554 0.055 0.000 2.799 304 T HA 0.313 4.650 4.350 -0.021 0.000 0.286 304 T C 0.355 175.072 174.700 0.028 0.000 0.973 304 T CA -0.718 61.413 62.100 0.051 0.000 1.035 304 T CB 1.265 70.173 68.868 0.067 0.000 0.932 304 T HN 0.307 nan 8.240 nan 0.000 0.469 305 N N 2.362 121.070 118.700 0.013 0.000 3.229 305 N HA 0.428 5.155 4.740 -0.021 0.000 0.315 305 N C -0.925 174.594 175.510 0.014 0.000 1.520 305 N CA -0.969 52.081 53.050 0.000 0.000 0.769 305 N CB 1.054 39.511 38.487 -0.050 0.000 1.766 305 N HN 0.305 nan 8.380 nan 0.000 0.618 306 L N 0.862 122.109 121.223 0.041 0.000 2.461 306 L HA 0.287 4.615 4.340 -0.021 0.000 0.272 306 L C 1.038 178.005 176.870 0.161 0.000 1.197 306 L CA -0.471 54.453 54.840 0.139 0.000 0.836 306 L CB 0.456 42.658 42.059 0.239 0.000 1.105 306 L HN 0.688 nan 8.230 nan 0.000 0.477 307 A N 2.865 125.811 122.820 0.211 0.000 2.366 307 A HA 0.408 4.716 4.320 -0.021 0.000 0.249 307 A C 0.208 178.008 177.584 0.361 0.000 1.084 307 A CA -0.327 51.839 52.037 0.214 0.000 0.794 307 A CB 0.285 19.377 19.000 0.153 0.000 1.034 307 A HN 0.722 nan 8.150 nan 0.000 0.491 308 S N 0.547 116.426 115.700 0.299 0.000 2.616 308 S HA 0.385 4.842 4.470 -0.021 0.000 0.277 308 S C 0.431 175.187 174.600 0.259 0.000 1.234 308 S CA -0.599 57.777 58.200 0.293 0.000 1.028 308 S CB 1.141 64.480 63.200 0.232 0.000 0.988 308 S HN 0.714 nan 8.310 nan 0.000 0.522 309 S N 2.333 118.184 115.700 0.251 0.000 2.563 309 S HA 0.045 4.502 4.470 -0.021 0.000 0.294 309 S C 0.573 175.242 174.600 0.116 0.000 1.279 309 S CA -0.007 58.301 58.200 0.179 0.000 1.069 309 S CB -0.053 63.230 63.200 0.138 0.000 0.828 309 S HN 0.677 nan 8.310 nan 0.000 0.497 310 T N 3.583 118.187 114.554 0.084 0.000 2.940 310 T HA 0.197 4.534 4.350 -0.021 0.000 0.309 310 T C 0.290 175.033 174.700 0.072 0.000 1.056 310 T CA 0.283 62.430 62.100 0.078 0.000 1.137 310 T CB -0.022 68.885 68.868 0.064 0.000 0.976 310 T HN 0.413 nan 8.240 nan 0.000 0.547 311 I N 3.675 124.290 120.570 0.074 0.000 2.595 311 I HA 0.311 4.468 4.170 -0.021 0.000 0.275 311 I C -0.111 176.044 176.117 0.064 0.000 1.092 311 I CA -0.274 61.066 61.300 0.067 0.000 1.145 311 I CB 0.615 38.656 38.000 0.068 0.000 1.276 311 I HN 0.517 nan 8.210 nan 0.000 0.497 312 I N 4.961 125.568 120.570 0.061 0.000 2.517 312 I HA 0.071 4.228 4.170 -0.021 0.000 0.285 312 I C 0.535 176.687 176.117 0.059 0.000 1.106 312 I CA -0.362 60.975 61.300 0.062 0.000 1.402 312 I CB 0.229 38.261 38.000 0.054 0.000 1.399 312 I HN 0.351 nan 8.210 nan 0.000 0.535 313 K N 5.138 125.578 120.400 0.067 0.000 2.295 313 K HA 0.092 4.399 4.320 -0.021 0.000 0.270 313 K C 0.297 176.931 176.600 0.057 0.000 1.011 313 K CA -0.288 56.037 56.287 0.063 0.000 0.953 313 K CB 0.315 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 0.999 121.229 120.200 0.049 0.000 2.493 314 E HA -0.030 4.307 4.350 -0.021 0.000 0.255 314 E C 0.617 177.242 176.600 0.043 0.000 0.999 314 E CA 1.242 57.667 56.400 0.042 0.000 0.934 314 E CB 0.173 29.895 29.700 0.037 0.000 0.940 314 E HN 0.800 nan 8.360 nan 0.000 0.473 315 G N 3.981 112.803 108.800 0.036 0.000 2.175 315 G HA2 -0.211 3.736 3.960 -0.021 0.000 0.244 315 G HA3 -0.211 3.736 3.960 -0.021 0.000 0.244 315 G C 0.281 175.199 174.900 0.030 0.000 0.982 315 G CA -0.146 44.973 45.100 0.031 0.000 0.641 315 G HN 0.455 nan 8.290 nan 0.000 0.527 316 I N 1.223 121.817 120.570 0.040 0.000 2.488 316 I HA 0.387 4.544 4.170 -0.021 0.000 0.299 316 I C -0.095 176.039 176.117 0.028 0.000 0.984 316 I CA -1.261 60.063 61.300 0.040 0.000 1.250 316 I CB 1.455 39.499 38.000 0.074 0.000 1.389 316 I HN 0.055 nan 8.210 nan 0.000 0.488 317 D N 4.427 124.837 120.400 0.015 0.000 2.317 317 D HA 0.072 4.699 4.640 -0.021 0.000 0.252 317 D C 1.025 177.335 176.300 0.016 0.000 1.174 317 D CA -0.251 53.755 54.000 0.009 0.000 0.866 317 D CB 1.218 42.016 40.800 -0.004 0.000 1.127 317 D HN 0.489 nan 8.370 nan 0.000 0.467 318 K N 1.161 121.570 120.400 0.015 0.000 2.160 318 K HA -0.211 4.096 4.320 -0.021 0.000 0.206 318 K C 1.512 178.113 176.600 0.002 0.000 1.047 318 K CA 1.848 58.146 56.287 0.018 0.000 0.930 318 K CB -0.694 31.816 32.500 0.017 0.000 0.720 318 K HN 0.401 nan 8.250 nan 0.000 0.450 319 T N -0.546 113.999 114.554 -0.015 0.000 2.881 319 T HA -0.082 4.256 4.350 -0.021 0.000 0.270 319 T C 1.949 176.621 174.700 -0.047 0.000 1.068 319 T CA 1.101 63.175 62.100 -0.044 0.000 1.131 319 T CB -0.659 68.183 68.868 -0.044 0.000 0.871 319 T HN 0.063 nan 8.240 nan 0.000 0.479 320 V N 1.239 121.149 119.914 -0.007 0.000 3.026 320 V HA -0.043 4.064 4.120 -0.021 0.000 0.265 320 V C 2.310 178.431 176.094 0.045 0.000 1.121 320 V CA 1.050 63.363 62.300 0.022 0.000 1.142 320 V CB -0.848 30.998 31.823 0.039 0.000 0.730 320 V HN 0.461 nan 8.190 nan 0.000 0.503 321 M N -0.848 118.769 119.600 0.028 0.000 2.506 321 M HA 0.216 4.683 4.480 -0.021 0.000 0.260 321 M C 2.046 178.358 176.300 0.020 0.000 1.104 321 M CA 1.129 56.462 55.300 0.056 0.000 1.112 321 M CB -0.978 31.659 32.600 0.061 0.000 1.401 321 M HN 0.461 nan 8.290 nan 0.000 0.473 322 G N 1.565 110.293 108.800 -0.120 0.000 4.754 322 G HA2 -0.297 3.650 3.960 -0.021 0.000 0.222 322 G HA3 -0.297 3.650 3.960 -0.021 0.000 0.222 322 G C 0.430 175.230 174.900 -0.167 0.000 1.377 322 G CA 0.302 45.175 45.100 -0.378 0.000 0.942 322 G HN 0.440 nan 8.290 nan 0.000 0.671 323 I N 1.200 121.815 120.570 0.076 0.000 2.608 323 I HA 0.616 4.773 4.170 -0.021 0.000 0.295 323 I C -0.332 175.839 176.117 0.091 0.000 1.049 323 I CA -0.877 60.504 61.300 0.135 0.000 1.063 323 I CB 2.098 40.225 38.000 0.212 0.000 1.248 323 I HN 0.159 nan 8.210 nan 0.000 0.424 324 L N 6.059 127.325 121.223 0.073 0.000 2.319 324 L HA 0.582 4.910 4.340 -0.021 0.000 0.281 324 L C -0.705 176.172 176.870 0.012 0.000 1.005 324 L CA -0.801 54.068 54.840 0.049 0.000 0.828 324 L CB 1.739 43.827 42.059 0.048 0.000 1.227 324 L HN 0.270 nan 8.230 nan 0.000 0.415 325 V N 2.200 122.111 119.914 -0.005 0.000 2.532 325 V HA 0.718 4.825 4.120 -0.021 0.000 0.295 325 V C 0.038 176.056 176.094 -0.128 0.000 1.041 325 V CA -0.261 61.984 62.300 -0.091 0.000 0.926 325 V CB 1.967 33.760 31.823 -0.049 0.000 0.992 325 V HN 0.936 nan 8.190 nan 0.000 0.457 326 S N 3.285 118.801 115.700 -0.308 0.000 2.570 326 S HA 0.808 5.265 4.470 -0.021 0.000 0.270 326 S C -1.623 172.630 174.600 -0.578 0.000 1.149 326 S CA -0.845 57.190 58.200 -0.275 0.000 0.837 326 S CB 1.487 64.607 63.200 -0.133 0.000 1.124 326 S HN 0.412 nan 8.310 nan 0.000 0.465 327 Y N 0.646 120.747 120.300 -0.331 0.000 2.570 327 Y HA 0.741 5.278 4.550 -0.021 0.000 0.345 327 Y C 0.066 175.614 175.900 -0.586 0.000 1.014 327 Y CA -0.604 57.184 58.100 -0.520 0.000 1.063 327 Y CB 2.276 40.199 38.460 -0.894 0.000 1.272 327 Y HN 1.014 nan 8.280 nan 0.000 0.477 328 Q N 0.452 120.170 119.800 -0.138 0.000 2.738 328 Q HA 0.634 4.961 4.340 -0.021 0.000 0.301 328 Q C -2.235 173.978 176.000 0.354 0.000 0.901 328 Q CA -1.045 54.829 55.803 0.119 0.000 0.756 328 Q CB 2.162 30.949 28.738 0.083 0.000 1.463 328 Q HN 0.465 nan 8.270 nan 0.000 0.432 329 I N 1.297 122.060 120.570 0.321 0.000 2.389 329 I HA 0.435 4.592 4.170 -0.021 0.000 0.288 329 I C -0.666 175.520 176.117 0.114 0.000 0.999 329 I CA -0.621 60.805 61.300 0.210 0.000 1.129 329 I CB 1.584 39.672 38.000 0.147 0.000 1.288 329 I HN 0.608 nan 8.210 nan 0.000 0.444 330 K N 5.692 126.132 120.400 0.067 0.000 2.235 330 K HA 0.579 4.887 4.320 -0.021 0.000 0.266 330 K C -1.265 175.325 176.600 -0.017 0.000 0.980 330 K CA -0.519 55.776 56.287 0.013 0.000 0.849 330 K CB 2.120 34.627 32.500 0.011 0.000 1.098 330 K HN 0.316 nan 8.250 nan 0.000 0.445 331 V N 5.454 125.333 119.914 -0.059 0.000 2.349 331 V HA 0.295 4.402 4.120 -0.021 0.000 0.284 331 V C -0.579 175.451 176.094 -0.107 0.000 1.014 331 V CA -0.957 61.304 62.300 -0.066 0.000 0.826 331 V CB 1.165 32.958 31.823 -0.051 0.000 1.009 331 V HN 0.615 nan 8.190 nan 0.000 0.431 332 K N 6.099 126.444 120.400 -0.092 0.000 2.235 332 K HA 0.781 5.088 4.320 -0.021 0.000 0.266 332 K C -1.196 175.335 176.600 -0.115 0.000 0.980 332 K CA -0.655 55.561 56.287 -0.119 0.000 0.849 332 K CB 2.078 34.522 32.500 -0.094 0.000 1.098 332 K HN 0.460 nan 8.250 nan 0.000 0.445 333 L N 2.314 123.443 121.223 -0.158 0.000 2.295 333 L HA 0.331 4.659 4.340 -0.021 0.000 0.285 333 L C -0.213 176.575 176.870 -0.136 0.000 1.035 333 L CA -0.875 53.883 54.840 -0.137 0.000 0.806 333 L CB 1.545 43.510 42.059 -0.158 0.000 1.214 333 L HN 0.638 nan 8.230 nan 0.000 0.426 334 T N 1.948 116.445 114.554 -0.095 0.000 3.005 334 T HA 0.348 4.685 4.350 -0.021 0.000 0.323 334 T C 0.313 174.969 174.700 -0.073 0.000 1.131 334 T CA -0.483 61.568 62.100 -0.081 0.000 0.977 334 T CB 0.433 69.266 68.868 -0.058 0.000 1.055 334 T HN 0.205 nan 8.240 nan 0.000 0.562 335 V N 2.969 122.831 119.914 -0.087 0.000 3.003 335 V HA 0.513 4.621 4.120 -0.021 0.000 0.305 335 V C 0.685 176.751 176.094 -0.048 0.000 1.078 335 V CA -0.663 61.596 62.300 -0.069 0.000 1.083 335 V CB 1.254 33.029 31.823 -0.081 0.000 1.039 335 V HN 0.981 nan 8.190 nan 0.000 0.481 336 S N 1.109 116.788 115.700 -0.035 0.000 2.789 336 S HA 0.611 5.069 4.470 -0.021 0.000 0.286 336 S C -0.255 174.335 174.600 -0.017 0.000 1.153 336 S CA -0.207 57.978 58.200 -0.025 0.000 1.084 336 S CB 1.207 64.394 63.200 -0.022 0.000 1.036 336 S HN 1.185 nan 8.310 nan 0.000 0.484 337 G N 2.930 111.722 108.800 -0.013 0.000 3.102 337 G HA2 0.508 4.455 3.960 -0.021 0.000 0.345 337 G HA3 0.508 4.455 3.960 -0.021 0.000 0.345 337 G C -0.442 174.455 174.900 -0.005 0.000 1.200 337 G CA -0.617 44.480 45.100 -0.007 0.000 1.163 337 G HN 0.681 nan 8.290 nan 0.000 0.465 338 L N 2.086 123.306 121.223 -0.005 0.000 2.698 338 L HA 0.264 4.591 4.340 -0.021 0.000 0.272 338 L C 0.868 177.737 176.870 -0.001 0.000 1.154 338 L CA 0.655 55.492 54.840 -0.004 0.000 0.964 338 L CB 0.488 42.545 42.059 -0.004 0.000 1.272 338 L HN 0.641 nan 8.230 nan 0.000 0.483 339 L N 1.919 123.142 121.223 -0.001 0.000 1.282 339 L HA 0.263 4.590 4.340 -0.021 0.000 0.066 339 L C 1.273 178.143 176.870 0.001 0.000 1.525 339 L CA 0.962 55.802 54.840 0.001 0.000 1.112 339 L CB -0.472 41.589 42.059 0.003 0.000 2.241 339 L HN 0.473 nan 8.230 nan 0.000 0.439 340 G N -1.458 107.342 108.800 0.001 0.000 2.907 340 G HA2 0.246 4.193 3.960 -0.021 0.000 0.200 340 G HA3 0.246 4.193 3.960 -0.021 0.000 0.200 340 G C 0.518 175.417 174.900 -0.001 0.000 1.101 340 G CA 0.939 46.040 45.100 0.001 0.000 0.806 340 G HN 0.171 nan 8.290 nan 0.000 0.640 341 E N -1.296 118.902 120.200 -0.002 0.000 2.385 341 E HA 0.040 4.377 4.350 -0.021 0.000 0.093 341 E C 1.050 177.646 176.600 -0.006 0.000 0.756 341 E CA -0.171 56.226 56.400 -0.005 0.000 1.441 341 E CB -0.800 28.898 29.700 -0.004 0.000 1.215 341 E HN 0.160 nan 8.360 nan 0.000 0.451 342 L N 0.585 121.806 121.223 -0.004 0.000 2.549 342 L HA 0.044 4.371 4.340 -0.021 0.000 0.229 342 L C 2.049 178.911 176.870 -0.013 0.000 1.158 342 L CA 1.743 56.580 54.840 -0.005 0.000 0.842 342 L CB -0.247 41.812 42.059 0.000 0.000 0.952 342 L HN 0.076 nan 8.230 nan 0.000 0.452 343 T N -2.795 111.751 114.554 -0.013 0.000 3.160 343 T HA -0.058 4.280 4.350 -0.021 0.000 0.257 343 T C 1.925 176.611 174.700 -0.023 0.000 1.147 343 T CA 0.965 63.054 62.100 -0.018 0.000 1.064 343 T CB -0.001 68.859 68.868 -0.014 0.000 0.949 343 T HN 0.419 nan 8.240 nan 0.000 0.526 344 S N 0.511 116.198 115.700 -0.023 0.000 2.497 344 S HA 0.128 4.585 4.470 -0.021 0.000 0.218 344 S C 1.000 175.578 174.600 -0.036 0.000 1.023 344 S CA 0.383 58.568 58.200 -0.026 0.000 0.913 344 S CB -0.323 62.865 63.200 -0.019 0.000 0.800 344 S HN 0.583 nan 8.310 nan 0.000 0.505 345 S N 2.026 117.704 115.700 -0.037 0.000 2.784 345 S HA 0.035 4.492 4.470 -0.021 0.000 0.322 345 S C -0.252 174.299 174.600 -0.081 0.000 1.234 345 S CA -0.139 58.030 58.200 -0.052 0.000 1.064 345 S CB -0.016 63.156 63.200 -0.047 0.000 0.787 345 S HN 0.592 nan 8.310 nan 0.000 0.506 346 E N 3.051 123.195 120.200 -0.093 0.000 2.267 346 E HA 0.393 4.730 4.350 -0.021 0.000 0.248 346 E C -0.135 176.362 176.600 -0.171 0.000 0.899 346 E CA -0.901 55.426 56.400 -0.122 0.000 0.764 346 E CB 1.521 31.170 29.700 -0.086 0.000 1.227 346 E HN 0.748 nan 8.360 nan 0.000 0.421 347 V N 1.289 121.030 119.914 -0.288 0.000 2.904 347 V HA 0.964 5.072 4.120 -0.021 0.000 0.305 347 V C -0.129 175.740 176.094 -0.374 0.000 1.067 347 V CA -0.097 61.929 62.300 -0.455 0.000 1.044 347 V CB 1.278 32.478 31.823 -1.040 0.000 1.050 347 V HN 0.689 nan 8.190 nan 0.000 0.475 348 A N 2.474 125.107 122.820 -0.311 0.000 2.610 348 A HA 0.962 5.269 4.320 -0.021 0.000 0.291 348 A C -0.305 177.126 177.584 -0.254 0.000 1.086 348 A CA -0.078 51.820 52.037 -0.232 0.000 0.677 348 A CB 1.593 20.504 19.000 -0.148 0.000 1.278 348 A HN 2.193 nan 8.150 nan 0.000 0.414 349 T N -1.554 112.779 114.554 -0.368 0.000 2.762 349 T HA 0.800 5.137 4.350 -0.021 0.000 0.301 349 T C -1.350 173.149 174.700 -0.334 0.000 1.299 349 T CA -0.659 61.060 62.100 -0.634 0.000 1.005 349 T CB 1.745 69.533 68.868 -1.799 0.000 1.377 349 T HN 0.757 nan 8.240 nan 0.000 0.504 350 E N -0.333 119.767 120.200 -0.167 0.000 2.383 350 E HA 0.687 5.025 4.350 -0.021 0.000 0.275 350 E C -1.493 175.253 176.600 0.243 0.000 0.918 350 E CA -0.944 55.490 56.400 0.057 0.000 0.764 350 E CB 2.547 32.293 29.700 0.078 0.000 1.252 350 E HN 0.585 nan 8.360 nan 0.000 0.449 351 V N 2.802 122.863 119.914 0.244 0.000 2.409 351 V HA 0.458 4.565 4.120 -0.021 0.000 0.290 351 V C -2.291 173.973 176.094 0.282 0.000 1.017 351 V CA -1.807 60.665 62.300 0.287 0.000 0.841 351 V CB 1.568 33.560 31.823 0.281 0.000 1.003 351 V HN 0.596 nan 8.190 nan 0.000 0.426 352 P HA 0.455 nan 4.420 nan 0.000 0.274 352 P C -1.051 176.426 177.300 0.294 0.000 1.231 352 P CA -0.009 63.204 63.100 0.188 0.000 0.790 352 P CB 1.036 32.802 31.700 0.111 0.000 0.951 353 F N -1.040 118.994 119.950 0.140 0.000 2.686 353 F HA 0.637 5.151 4.527 -0.022 0.000 0.311 353 F C -1.075 174.820 175.800 0.158 0.000 1.128 353 F CA -1.357 56.736 58.000 0.155 0.000 0.946 353 F CB 1.228 40.343 39.000 0.192 0.000 1.336 353 F HN 0.020 nan 8.300 nan 0.000 0.457 354 R N 1.732 122.405 120.500 0.288 0.000 2.532 354 R HA 0.730 5.057 4.340 -0.021 0.000 0.295 354 R C -1.791 174.639 176.300 0.216 0.000 0.968 354 R CA -1.045 55.137 56.100 0.137 0.000 0.916 354 R CB 2.281 32.651 30.300 0.117 0.000 1.124 354 R HN 0.830 nan 8.270 nan 0.000 0.463 355 L N 4.348 125.584 121.223 0.022 0.000 2.385 355 L HA 0.566 4.893 4.340 -0.021 0.000 0.273 355 L C -0.620 176.118 176.870 -0.220 0.000 0.990 355 L CA -0.203 54.541 54.840 -0.160 0.000 0.821 355 L CB 1.513 43.233 42.059 -0.566 0.000 1.279 355 L HN 0.786 nan 8.230 nan 0.000 0.412 356 M N 0.964 120.406 119.600 -0.263 0.000 3.767 356 M HA 0.496 4.964 4.480 -0.021 0.000 0.327 356 M C -1.369 174.888 176.300 -0.072 0.000 1.529 356 M CA -1.010 54.223 55.300 -0.113 0.000 0.871 356 M CB 1.660 34.310 32.600 0.083 0.000 2.008 356 M HN 0.431 nan 8.290 nan 0.000 0.485 357 H N -0.003 119.110 119.070 0.071 0.000 2.483 357 H HA 0.525 5.068 4.556 -0.020 0.000 0.338 357 H C -2.513 172.636 175.328 -0.299 0.000 1.152 357 H CA -1.013 54.967 56.048 -0.113 0.000 1.264 357 H CB 0.777 30.184 29.762 -0.591 0.000 1.510 357 H HN 0.288 nan 8.280 nan 0.000 0.530 358 P HA -0.136 nan 4.420 nan 0.000 0.264 358 P C -0.257 176.876 177.300 -0.279 0.000 1.179 358 P CA 0.416 62.876 63.100 -1.067 0.000 0.763 358 P CB 0.469 31.841 31.700 -0.546 0.000 0.806 359 Q N 3.369 123.043 119.800 -0.210 0.000 2.450 359 Q HA -0.015 4.312 4.340 -0.021 0.000 0.294 359 Q C -1.903 174.020 176.000 -0.127 0.000 1.129 359 Q CA -0.742 55.046 55.803 -0.026 0.000 0.970 359 Q CB -0.412 28.353 28.738 0.045 0.000 1.294 359 Q HN 0.354 nan 8.270 nan 0.000 0.453 360 P HA 0.100 nan 4.420 nan 0.000 0.277 360 P C -1.275 175.900 177.300 -0.208 0.000 1.240 360 P CA -0.124 62.794 63.100 -0.303 0.000 0.798 360 P CB 0.740 32.159 31.700 -0.468 0.000 0.979 361 E N 1.537 121.627 120.200 -0.184 0.000 2.166 361 E HA 0.254 4.591 4.350 -0.021 0.000 0.275 361 E C -0.635 175.895 176.600 -0.116 0.000 0.941 361 E CA -0.576 55.749 56.400 -0.125 0.000 0.784 361 E CB 1.177 30.816 29.700 -0.101 0.000 1.115 361 E HN 0.475 nan 8.360 nan 0.000 0.399 362 D N 1.761 122.106 120.400 -0.091 0.000 2.253 362 D HA 0.345 4.972 4.640 -0.021 0.000 0.249 362 D C -1.496 174.767 176.300 -0.061 0.000 1.049 362 D CA -1.298 52.657 54.000 -0.075 0.000 0.929 362 D CB -0.332 40.432 40.800 -0.060 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 63.069 63.100 -0.051 0.000 0.800 363 P CB 0.000 31.673 31.700 -0.045 0.000 0.726