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 1w8b_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGXXX XXXXXTALEL MVLNVPRLMT DATA SEQUENCE QDcLPXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.137 176.117 0.033 0.000 1.063 16 I CA 0.000 61.323 61.300 0.038 0.000 1.566 16 I CB 0.000 38.013 38.000 0.022 0.000 1.214 17 V N 4.794 124.733 119.914 0.041 0.000 2.521 17 V HA 0.457 4.577 4.120 0.000 0.000 0.286 17 V C 1.469 177.578 176.094 0.025 0.000 1.034 17 V CA 1.095 63.412 62.300 0.029 0.000 1.045 17 V CB 0.871 32.712 31.823 0.029 0.000 0.974 17 V HN 1.133 nan 8.190 nan 0.000 0.480 18 G N 3.601 112.404 108.800 0.005 0.000 2.168 18 G HA2 -0.158 3.802 3.960 0.000 0.000 0.257 18 G HA3 -0.158 3.802 3.960 0.000 0.000 0.257 18 G C 0.466 175.360 174.900 -0.010 0.000 0.997 18 G CA 0.067 45.159 45.100 -0.014 0.000 0.708 18 G HN 1.339 nan 8.290 nan 0.000 0.520 19 G N -0.628 108.176 108.800 0.007 0.000 2.488 19 G HA2 0.740 4.700 3.960 0.000 0.000 0.318 19 G HA3 0.740 4.700 3.960 0.000 0.000 0.318 19 G C 0.136 175.035 174.900 -0.002 0.000 1.188 19 G CA -0.144 44.962 45.100 0.011 0.000 0.944 19 G HN 0.873 nan 8.290 nan 0.000 0.495 20 K N -1.114 119.285 120.400 -0.002 0.000 2.109 20 K HA 0.625 4.945 4.320 0.000 0.000 0.243 20 K C -0.415 176.175 176.600 -0.015 0.000 1.006 20 K CA -0.808 55.475 56.287 -0.007 0.000 0.917 20 K CB 1.417 33.914 32.500 -0.005 0.000 1.081 20 K HN 0.160 nan 8.250 nan 0.000 0.468 21 V N 1.101 121.009 119.914 -0.010 0.000 2.637 21 V HA -0.038 4.082 4.120 0.000 0.000 0.296 21 V C 0.089 176.180 176.094 -0.005 0.000 1.046 21 V CA -0.824 61.470 62.300 -0.009 0.000 1.066 21 V CB 0.854 32.692 31.823 0.025 0.000 0.968 21 V HN 0.909 nan 8.190 nan 0.000 0.483 22 c N 8.943 127.529 118.600 -0.023 0.000 2.442 22 c HA 0.366 4.936 4.570 0.000 0.000 0.362 22 c C -2.025 172.091 174.090 0.043 0.000 1.242 22 c CA -1.914 54.397 56.329 -0.030 0.000 1.741 22 c CB -0.377 42.075 42.510 -0.096 0.000 2.378 22 c HN 0.760 nan 8.230 nan 0.000 0.549 23 P HA 0.005 nan 4.420 nan 0.000 0.260 23 P C -0.458 176.782 177.300 -0.100 0.000 1.185 23 P CA 0.399 63.482 63.100 -0.028 0.000 0.763 23 P CB 0.311 31.980 31.700 -0.052 0.000 0.776 24 K N 3.381 123.613 120.400 -0.281 0.000 2.441 24 K HA 0.001 4.321 4.320 0.000 0.000 0.273 24 K C 1.165 177.666 176.600 -0.166 0.000 1.090 24 K CA 1.266 57.294 56.287 -0.432 0.000 1.158 24 K CB -0.925 31.095 32.500 -0.801 0.000 0.847 24 K HN 0.788 nan 8.250 nan 0.000 0.483 25 G N 3.832 112.565 108.800 -0.112 0.000 2.307 25 G HA2 -0.231 3.729 3.960 0.000 0.000 0.210 25 G HA3 -0.231 3.729 3.960 0.000 0.000 0.210 25 G C 0.615 175.345 174.900 -0.284 0.000 1.005 25 G CA 0.180 45.169 45.100 -0.185 0.000 0.634 25 G HN 0.713 nan 8.290 nan 0.000 0.496 26 E N -0.565 119.483 120.200 -0.253 0.000 2.502 26 E HA 0.217 4.567 4.350 0.000 0.000 0.194 26 E C 0.260 176.577 176.600 -0.470 0.000 1.062 26 E CA 0.626 56.840 56.400 -0.309 0.000 0.867 26 E CB 0.098 29.678 29.700 -0.200 0.000 0.888 26 E HN 0.439 nan 8.360 nan 0.000 0.510 27 c N 1.400 119.700 118.600 -0.499 0.000 3.401 27 c HA 0.217 4.787 4.570 0.000 0.000 0.204 27 c C -1.644 171.961 174.090 -0.808 0.000 1.522 27 c CA -1.056 54.860 56.329 -0.688 0.000 1.409 27 c CB 0.161 42.463 42.510 -0.347 0.000 1.967 27 c HN 0.271 nan 8.230 nan 0.000 0.496 28 P HA -0.025 nan 4.420 nan 0.000 0.241 28 P C 0.720 177.830 177.300 -0.316 0.000 1.191 28 P CA 0.893 63.663 63.100 -0.550 0.000 0.771 28 P CB -0.034 31.386 31.700 -0.467 0.000 0.929 29 W N -0.832 120.477 121.300 0.015 0.000 3.197 29 W HA 0.367 5.027 4.660 -0.000 0.000 0.274 29 W C 0.665 177.228 176.519 0.073 0.000 1.297 29 W CA -0.574 56.801 57.345 0.050 0.000 1.662 29 W CB -1.525 27.962 29.460 0.046 0.000 1.106 29 W HN -0.141 nan 8.180 nan 0.000 0.663 30 Q N 2.271 122.172 119.800 0.170 0.000 2.300 30 Q HA 0.247 4.587 4.340 0.000 0.000 0.280 30 Q C -0.610 175.544 176.000 0.256 0.000 1.033 30 Q CA 0.251 56.166 55.803 0.186 0.000 0.903 30 Q CB 0.852 29.584 28.738 -0.010 0.000 1.195 30 Q HN 0.114 nan 8.270 nan 0.000 0.386 31 V N 5.499 125.584 119.914 0.284 0.000 2.513 31 V HA 0.422 4.542 4.120 0.000 0.000 0.299 31 V C -0.629 175.677 176.094 0.353 0.000 1.035 31 V CA -1.026 61.443 62.300 0.281 0.000 0.889 31 V CB 1.453 33.409 31.823 0.223 0.000 0.988 31 V HN 0.773 nan 8.190 nan 0.000 0.440 32 L N 5.806 127.189 121.223 0.267 0.000 2.295 32 L HA 0.616 4.956 4.340 0.000 0.000 0.285 32 L C -0.732 176.172 176.870 0.056 0.000 1.035 32 L CA 0.097 55.011 54.840 0.122 0.000 0.806 32 L CB 1.143 43.059 42.059 -0.238 0.000 1.214 32 L HN 0.555 nan 8.230 nan 0.000 0.426 33 L N 6.353 127.602 121.223 0.043 0.000 2.287 33 L HA 0.524 4.864 4.340 0.000 0.000 0.287 33 L C -0.794 176.060 176.870 -0.027 0.000 1.022 33 L CA -0.386 54.469 54.840 0.025 0.000 0.814 33 L CB 1.410 43.487 42.059 0.029 0.000 1.217 33 L HN 0.527 nan 8.230 nan 0.000 0.420 34 L N 4.107 125.318 121.223 -0.020 0.000 2.346 34 L HA 0.713 5.053 4.340 0.000 0.000 0.274 34 L C -0.247 176.607 176.870 -0.027 0.000 1.007 34 L CA -0.713 54.103 54.840 -0.040 0.000 0.818 34 L CB 2.273 44.305 42.059 -0.045 0.000 1.284 34 L HN 0.358 nan 8.230 nan 0.000 0.424 38 G N 0.216 108.996 108.800 -0.033 0.000 2.320 38 G HA2 -0.274 3.686 3.960 0.000 0.000 0.242 38 G HA3 -0.274 3.686 3.960 0.000 0.000 0.242 38 G C 0.409 175.279 174.900 -0.050 0.000 1.033 38 G CA 0.033 45.110 45.100 -0.037 0.000 0.620 38 G HN 0.666 nan 8.290 nan 0.000 0.517 39 A N 0.704 123.493 122.820 -0.051 0.000 2.440 39 A HA 0.595 4.915 4.320 0.000 0.000 0.251 39 A C 0.623 178.166 177.584 -0.068 0.000 1.089 39 A CA 0.569 52.572 52.037 -0.057 0.000 0.779 39 A CB 0.369 19.336 19.000 -0.054 0.000 1.022 39 A HN 0.584 nan 8.150 nan 0.000 0.492 40 Q N 1.459 121.216 119.800 -0.072 0.000 2.271 40 Q HA 0.191 4.531 4.340 0.000 0.000 0.273 40 Q C 0.277 176.237 176.000 -0.067 0.000 1.051 40 Q CA -0.174 55.584 55.803 -0.076 0.000 0.901 40 Q CB 0.583 29.276 28.738 -0.073 0.000 1.174 40 Q HN 0.785 nan 8.270 nan 0.000 0.385 41 L N 4.239 125.415 121.223 -0.079 0.000 2.356 41 L HA 0.308 4.648 4.340 0.000 0.000 0.193 41 L C -0.309 176.494 176.870 -0.111 0.000 1.087 41 L CA 1.102 55.872 54.840 -0.117 0.000 0.817 41 L CB 0.841 42.797 42.059 -0.171 0.000 1.035 41 L HN 0.738 nan 8.230 nan 0.000 0.482 42 c N -1.997 116.557 118.600 -0.078 0.000 3.259 42 c HA 0.676 5.246 4.570 0.000 0.000 0.344 42 c C 0.057 174.183 174.090 0.059 0.000 1.401 42 c CA -0.770 55.533 56.329 -0.044 0.000 1.219 42 c CB 0.922 43.333 42.510 -0.166 0.000 1.521 42 c HN 0.532 nan 8.230 nan 0.000 0.455 43 G N 0.017 108.880 108.800 0.105 0.000 2.410 43 G HA2 0.693 4.653 3.960 0.000 0.000 0.330 43 G HA3 0.693 4.653 3.960 0.000 0.000 0.330 43 G C -0.196 174.793 174.900 0.148 0.000 1.142 43 G CA 0.400 45.613 45.100 0.188 0.000 0.902 43 G HN 1.250 nan 8.290 nan 0.000 0.491 44 G N -1.074 107.840 108.800 0.190 0.000 3.105 44 G HA2 0.685 4.645 3.960 0.000 0.000 0.277 44 G HA3 0.685 4.645 3.960 0.000 0.000 0.277 44 G C -1.111 173.914 174.900 0.209 0.000 1.375 44 G CA -0.503 44.709 45.100 0.186 0.000 0.962 44 G HN 0.705 nan 8.290 nan 0.000 0.541 45 T N 0.326 115.006 114.554 0.210 0.000 2.928 45 T HA 0.427 4.777 4.350 0.000 0.000 0.296 45 T C -0.961 173.877 174.700 0.230 0.000 1.000 45 T CA -0.301 61.934 62.100 0.225 0.000 0.989 45 T CB 1.801 70.780 68.868 0.185 0.000 1.005 45 T HN 0.431 nan 8.240 nan 0.000 0.442 46 L N 4.916 126.296 121.223 0.262 0.000 2.331 46 L HA 0.537 4.877 4.340 0.000 0.000 0.278 46 L C 0.793 177.799 176.870 0.227 0.000 1.106 46 L CA 0.070 55.059 54.840 0.248 0.000 0.824 46 L CB 0.310 42.523 42.059 0.257 0.000 1.142 46 L HN 0.808 nan 8.230 nan 0.000 0.443 47 I N 0.305 121.004 120.570 0.215 0.000 4.433 47 I HA 0.445 4.615 4.170 0.000 0.000 0.322 47 I C -0.114 176.112 176.117 0.181 0.000 1.284 47 I CA -0.240 61.167 61.300 0.179 0.000 1.269 47 I CB 0.248 38.343 38.000 0.159 0.000 1.219 47 I HN 0.657 nan 8.210 nan 0.000 0.436 48 N N -0.017 118.812 118.700 0.216 0.000 3.316 48 N HA 0.204 4.944 4.740 0.000 0.000 0.300 48 N C 0.530 176.140 175.510 0.168 0.000 1.567 48 N CA 0.052 53.217 53.050 0.193 0.000 0.821 48 N CB 0.250 38.868 38.487 0.219 0.000 1.748 48 N HN -0.027 nan 8.380 nan 0.000 0.603 49 T N -2.568 112.059 114.554 0.123 0.000 3.051 49 T HA 0.100 4.450 4.350 0.000 0.000 0.269 49 T C 1.079 175.788 174.700 0.015 0.000 1.127 49 T CA 0.981 63.122 62.100 0.068 0.000 1.107 49 T CB -0.446 68.448 68.868 0.042 0.000 0.898 49 T HN 0.502 nan 8.240 nan 0.000 0.517 50 I N -2.115 118.456 120.570 0.002 0.000 4.526 50 I HA 0.384 4.554 4.170 0.000 0.000 0.330 50 I C -0.605 175.290 176.117 -0.371 0.000 1.323 50 I CA -0.588 60.583 61.300 -0.213 0.000 1.218 50 I CB 1.040 38.857 38.000 -0.305 0.000 1.233 50 I HN 0.180 nan 8.210 nan 0.000 0.430 51 W N -0.023 121.309 121.300 0.052 0.000 2.761 51 W HA 0.665 5.325 4.660 -0.000 0.000 0.340 51 W C -0.851 175.718 176.519 0.084 0.000 1.072 51 W CA -0.751 56.629 57.345 0.058 0.000 1.215 51 W CB 1.751 31.240 29.460 0.047 0.000 1.420 51 W HN -0.503 nan 8.180 nan 0.000 0.519 52 V N 2.946 123.093 119.914 0.388 0.000 2.709 52 V HA 0.501 4.621 4.120 0.000 0.000 0.308 52 V C -0.919 175.339 176.094 0.272 0.000 1.062 52 V CA -1.084 61.384 62.300 0.281 0.000 0.901 52 V CB 2.074 34.032 31.823 0.224 0.000 1.003 52 V HN 0.258 nan 8.190 nan 0.000 0.425 53 V N 3.497 123.547 119.914 0.227 0.000 2.357 53 V HA 0.670 4.790 4.120 0.000 0.000 0.284 53 V C 0.076 176.277 176.094 0.179 0.000 1.018 53 V CA 0.057 62.474 62.300 0.195 0.000 0.841 53 V CB 1.395 33.321 31.823 0.171 0.000 0.991 53 V HN 0.898 nan 8.190 nan 0.000 0.437 54 S N 2.763 118.569 115.700 0.177 0.000 2.811 54 S HA 0.896 5.366 4.470 0.000 0.000 0.311 54 S C -0.242 174.415 174.600 0.094 0.000 1.152 54 S CA -0.028 58.263 58.200 0.151 0.000 0.864 54 S CB 1.864 65.188 63.200 0.207 0.000 1.226 54 S HN 1.002 nan 8.310 nan 0.000 0.541 55 A N 0.650 123.471 122.820 0.001 0.000 2.327 55 A HA 0.689 5.009 4.320 0.000 0.000 0.283 55 A C 1.147 178.676 177.584 -0.092 0.000 1.127 55 A CA 0.204 52.173 52.037 -0.114 0.000 0.810 55 A CB 0.229 19.063 19.000 -0.277 0.000 1.066 55 A HN 1.141 nan 8.150 nan 0.000 0.492 56 A N 1.142 123.848 122.820 -0.190 0.000 1.933 56 A HA -0.164 4.156 4.320 0.000 0.000 0.218 56 A C 1.809 179.301 177.584 -0.154 0.000 1.175 56 A CA 1.805 53.669 52.037 -0.288 0.000 0.628 56 A CB -1.045 17.322 19.000 -1.056 0.000 0.814 56 A HN 1.101 nan 8.150 nan 0.000 0.444 57 H N -1.706 117.292 119.070 -0.121 0.000 2.521 57 H HA -0.094 4.462 4.556 -0.000 0.000 0.286 57 H C 1.745 177.064 175.328 -0.015 0.000 1.034 57 H CA 1.329 57.410 56.048 0.056 0.000 1.278 57 H CB -0.760 29.062 29.762 0.101 0.000 1.386 57 H HN 0.415 nan 8.280 nan 0.000 0.567 58 c N 0.855 119.169 118.600 -0.477 0.000 2.422 58 c HA 0.010 4.580 4.570 0.000 0.000 0.286 58 c C 0.574 174.267 174.090 -0.661 0.000 1.412 58 c CA 0.277 56.237 56.329 -0.616 0.000 1.786 58 c CB -1.625 40.327 42.510 -0.930 0.000 1.835 58 c HN 0.314 nan 8.230 nan 0.000 0.533 59 F N 0.205 120.132 119.950 -0.038 0.000 2.492 59 F HA 0.301 4.828 4.527 0.000 0.000 0.327 59 F C 0.696 176.509 175.800 0.022 0.000 1.079 59 F CA -1.101 56.874 58.000 -0.040 0.000 0.967 59 F CB 0.093 39.141 39.000 0.080 0.000 1.169 59 F HN -0.057 nan 8.300 nan 0.000 0.472 60 N N 2.354 120.986 118.700 -0.114 0.000 3.054 60 N HA -0.248 4.492 4.740 0.000 0.000 0.305 60 N C 0.474 175.975 175.510 -0.015 0.000 1.084 60 N CA 0.647 53.681 53.050 -0.027 0.000 0.842 60 N CB -0.170 38.303 38.487 -0.023 0.000 0.953 60 N HN 0.733 nan 8.380 nan 0.000 0.625 61 W N 0.384 121.710 121.300 0.045 0.000 2.359 61 W HA -0.134 4.526 4.660 0.000 0.000 0.275 61 W C 2.186 178.728 176.519 0.038 0.000 1.217 61 W CA 0.405 57.781 57.345 0.051 0.000 1.196 61 W CB 0.005 29.490 29.460 0.041 0.000 1.129 61 W HN 0.367 nan 8.180 nan 0.000 0.566 62 R N -0.068 120.566 120.500 0.225 0.000 2.317 62 R HA 0.038 4.378 4.340 0.000 0.000 0.208 62 R C 0.815 177.162 176.300 0.079 0.000 0.914 62 R CA 0.408 56.591 56.100 0.138 0.000 1.060 62 R CB -0.164 30.193 30.300 0.096 0.000 1.015 62 R HN 0.143 nan 8.270 nan 0.000 0.498 63 N N 0.471 119.210 118.700 0.064 0.000 2.238 63 N HA 0.077 4.817 4.740 0.000 0.000 0.222 63 N C -0.338 175.190 175.510 0.029 0.000 1.133 63 N CA 0.088 53.155 53.050 0.027 0.000 0.854 63 N CB 0.803 39.293 38.487 0.005 0.000 1.041 63 N HN 0.110 nan 8.380 nan 0.000 0.510 64 L N 1.611 122.874 121.223 0.068 0.000 2.380 64 L HA 0.268 4.608 4.340 0.000 0.000 0.273 64 L C -0.040 176.871 176.870 0.069 0.000 1.138 64 L CA 0.239 55.130 54.840 0.085 0.000 0.832 64 L CB 0.654 42.816 42.059 0.170 0.000 1.124 64 L HN -0.104 nan 8.230 nan 0.000 0.454 65 I N 2.657 123.262 120.570 0.057 0.000 2.533 65 I HA 0.437 4.607 4.170 0.000 0.000 0.290 65 I C 0.023 176.179 176.117 0.066 0.000 1.056 65 I CA -0.510 60.821 61.300 0.052 0.000 1.057 65 I CB 1.831 39.844 38.000 0.023 0.000 1.240 65 I HN 0.558 nan 8.210 nan 0.000 0.423 66 A N 6.545 129.416 122.820 0.085 0.000 2.276 66 A HA 0.741 5.061 4.320 0.000 0.000 0.316 66 A C -0.531 177.098 177.584 0.076 0.000 1.229 66 A CA -0.461 51.632 52.037 0.093 0.000 0.851 66 A CB 0.932 20.001 19.000 0.116 0.000 1.165 66 A HN 0.431 nan 8.150 nan 0.000 0.513 67 V N 3.933 123.884 119.914 0.061 0.000 2.417 67 V HA 0.538 4.658 4.120 0.000 0.000 0.291 67 V C -0.178 175.966 176.094 0.084 0.000 1.024 67 V CA -0.261 62.064 62.300 0.042 0.000 0.861 67 V CB 1.043 32.847 31.823 -0.032 0.000 0.985 67 V HN 0.817 nan 8.190 nan 0.000 0.436 68 L N 2.603 123.879 121.223 0.089 0.000 2.309 68 L HA 0.830 5.170 4.340 0.000 0.000 0.261 68 L C 1.194 178.128 176.870 0.106 0.000 1.021 68 L CA 0.086 54.997 54.840 0.119 0.000 0.823 68 L CB 1.932 44.059 42.059 0.114 0.000 1.366 68 L HN 0.822 nan 8.230 nan 0.000 0.423 69 G N 0.515 109.389 108.800 0.123 0.000 2.196 69 G HA2 -0.305 3.655 3.960 0.000 0.000 0.268 69 G HA3 -0.305 3.655 3.960 0.000 0.000 0.268 69 G C 0.197 175.176 174.900 0.131 0.000 0.975 69 G CA 0.580 45.750 45.100 0.117 0.000 0.648 69 G HN 0.612 nan 8.290 nan 0.000 0.538 70 E N -0.374 119.929 120.200 0.172 0.000 2.392 70 E HA 0.522 4.872 4.350 0.000 0.000 0.264 70 E C 0.870 177.726 176.600 0.427 0.000 1.024 70 E CA 0.247 56.756 56.400 0.181 0.000 0.903 70 E CB 0.524 30.241 29.700 0.027 0.000 0.963 70 E HN 0.559 nan 8.360 nan 0.000 0.432 71 H N 1.995 121.215 119.070 0.249 0.000 1.955 71 H HA 0.276 4.832 4.556 -0.000 0.000 0.196 71 H C -0.712 174.848 175.328 0.387 0.000 0.891 71 H CA 0.162 56.403 56.048 0.322 0.000 1.001 71 H CB 0.519 30.361 29.762 0.133 0.000 1.195 71 H HN 0.485 nan 8.280 nan 0.000 0.384 72 D N 1.273 121.733 120.400 0.099 0.000 2.414 72 D HA 0.122 4.762 4.640 0.000 0.000 0.232 72 D C 0.692 176.928 176.300 -0.107 0.000 1.070 72 D CA -0.284 53.707 54.000 -0.014 0.000 0.839 72 D CB 1.448 42.289 40.800 0.068 0.000 1.079 72 D HN 0.475 nan 8.370 nan 0.000 0.521 73 L N 2.742 123.840 121.223 -0.207 0.000 2.633 73 L HA -0.075 4.265 4.340 0.000 0.000 0.235 73 L C 1.988 178.729 176.870 -0.215 0.000 1.163 73 L CA 0.402 55.048 54.840 -0.323 0.000 0.859 73 L CB -0.416 41.390 42.059 -0.421 0.000 0.973 73 L HN 0.294 nan 8.230 nan 0.000 0.451 74 S N -0.951 114.672 115.700 -0.128 0.000 2.524 74 S HA 0.070 4.540 4.470 0.000 0.000 0.215 74 S C 0.453 175.025 174.600 -0.047 0.000 0.986 74 S CA -0.527 57.628 58.200 -0.074 0.000 0.911 74 S CB -0.010 63.168 63.200 -0.036 0.000 0.805 74 S HN 0.599 nan 8.310 nan 0.000 0.501 75 E N 0.466 120.624 120.200 -0.070 0.000 2.278 75 E HA 0.290 4.640 4.350 0.000 0.000 0.272 75 E C -1.454 175.105 176.600 -0.068 0.000 0.890 75 E CA -0.883 55.507 56.400 -0.015 0.000 0.770 75 E CB 0.591 30.303 29.700 0.020 0.000 1.212 75 E HN 0.312 nan 8.360 nan 0.000 0.415 76 H N 3.691 122.749 119.070 -0.020 0.000 3.015 76 H HA 0.018 4.574 4.556 -0.000 0.000 0.268 76 H C -0.278 175.038 175.328 -0.020 0.000 1.113 76 H CA 0.045 56.080 56.048 -0.023 0.000 1.479 76 H CB 0.833 30.578 29.762 -0.027 0.000 1.493 76 H HN 0.683 nan 8.280 nan 0.000 0.486 77 D N 1.722 122.151 120.400 0.048 0.000 2.339 77 D HA 0.059 4.699 4.640 0.000 0.000 0.217 77 D C 1.633 177.926 176.300 -0.012 0.000 1.050 77 D CA 0.485 54.491 54.000 0.011 0.000 0.856 77 D CB 0.579 41.368 40.800 -0.018 0.000 0.922 77 D HN 0.798 nan 8.370 nan 0.000 0.518 78 G N 0.804 109.611 108.800 0.012 0.000 2.397 78 G HA2 -0.302 3.658 3.960 0.000 0.000 0.211 78 G HA3 -0.302 3.658 3.960 0.000 0.000 0.211 78 G C 0.915 175.800 174.900 -0.024 0.000 1.077 78 G CA 0.198 45.296 45.100 -0.004 0.000 0.649 78 G HN 0.300 nan 8.290 nan 0.000 0.511 79 D N 1.750 122.102 120.400 -0.080 0.000 2.263 79 D HA 0.050 4.690 4.640 0.000 0.000 0.208 79 D C 0.967 177.253 176.300 -0.024 0.000 0.971 79 D CA 1.145 55.079 54.000 -0.110 0.000 0.867 79 D CB -0.105 40.514 40.800 -0.302 0.000 0.929 79 D HN 0.649 nan 8.370 nan 0.000 0.492 80 E N 1.034 121.235 120.200 0.002 0.000 2.452 80 E HA 0.061 4.411 4.350 0.000 0.000 0.261 80 E C 0.019 176.646 176.600 0.044 0.000 0.987 80 E CA 0.617 57.036 56.400 0.031 0.000 0.926 80 E CB 0.349 30.070 29.700 0.035 0.000 0.934 80 E HN 0.137 nan 8.360 nan 0.000 0.452 81 Q N 1.505 121.336 119.800 0.050 0.000 2.310 81 Q HA 0.441 4.781 4.340 0.000 0.000 0.270 81 Q C -1.181 174.855 176.000 0.060 0.000 1.025 81 Q CA -0.572 55.263 55.803 0.053 0.000 0.772 81 Q CB 2.073 30.842 28.738 0.052 0.000 1.253 81 Q HN 0.378 nan 8.270 nan 0.000 0.450 82 S N 2.655 118.394 115.700 0.064 0.000 2.449 82 S HA 0.596 5.066 4.470 0.000 0.000 0.310 82 S C -0.618 174.047 174.600 0.108 0.000 1.096 82 S CA -0.859 57.384 58.200 0.072 0.000 1.095 82 S CB 0.952 64.187 63.200 0.058 0.000 1.007 82 S HN 0.345 nan 8.310 nan 0.000 0.474 83 R N 1.834 122.410 120.500 0.128 0.000 2.686 83 R HA 0.436 4.776 4.340 0.000 0.000 0.283 83 R C -0.439 175.987 176.300 0.210 0.000 0.978 83 R CA -0.775 55.465 56.100 0.234 0.000 0.897 83 R CB 1.576 31.962 30.300 0.143 0.000 1.192 83 R HN 0.586 nan 8.270 nan 0.000 0.457 84 R N 0.608 121.256 120.500 0.246 0.000 2.594 84 R HA 0.234 4.574 4.340 0.000 0.000 0.272 84 R C -0.119 176.265 176.300 0.141 0.000 1.074 84 R CA -0.372 55.754 56.100 0.042 0.000 1.105 84 R CB 0.741 30.870 30.300 -0.284 0.000 1.008 84 R HN 0.192 nan 8.270 nan 0.000 0.472 85 V N 3.335 123.306 119.914 0.095 0.000 2.389 85 V HA 0.070 4.190 4.120 0.000 0.000 0.264 85 V C 1.042 177.181 176.094 0.076 0.000 1.049 85 V CA 0.280 62.639 62.300 0.098 0.000 0.932 85 V CB 0.915 32.821 31.823 0.138 0.000 1.011 85 V HN 0.992 nan 8.190 nan 0.000 0.475 86 A N 4.365 127.209 122.820 0.041 0.000 2.067 86 A HA 0.097 4.417 4.320 0.000 0.000 0.217 86 A C 0.871 178.455 177.584 0.000 0.000 1.156 86 A CA 0.716 52.763 52.037 0.016 0.000 0.683 86 A CB 0.095 19.085 19.000 -0.016 0.000 0.808 86 A HN 0.764 nan 8.150 nan 0.000 0.455 87 Q N -1.197 118.603 119.800 -0.001 0.000 2.438 87 Q HA 0.488 4.828 4.340 0.000 0.000 0.272 87 Q C -2.318 173.688 176.000 0.009 0.000 0.994 87 Q CA -0.448 55.352 55.803 -0.006 0.000 0.887 87 Q CB 2.132 30.868 28.738 -0.003 0.000 1.432 87 Q HN 0.035 nan 8.270 nan 0.000 0.392 88 V N 5.270 125.152 119.914 -0.054 0.000 2.350 88 V HA 0.482 4.602 4.120 0.000 0.000 0.285 88 V C -0.333 175.698 176.094 -0.104 0.000 1.014 88 V CA -0.431 61.785 62.300 -0.139 0.000 0.831 88 V CB 1.211 32.850 31.823 -0.308 0.000 1.000 88 V HN 0.620 nan 8.190 nan 0.000 0.433 89 I N 6.176 126.745 120.570 -0.002 0.000 2.359 89 I HA 0.564 4.734 4.170 0.000 0.000 0.294 89 I C -0.458 175.766 176.117 0.178 0.000 0.987 89 I CA -0.353 60.986 61.300 0.065 0.000 1.225 89 I CB 1.497 39.520 38.000 0.038 0.000 1.366 89 I HN 0.401 nan 8.210 nan 0.000 0.466 90 I N 6.940 127.643 120.570 0.222 0.000 2.608 90 I HA 0.410 4.580 4.170 0.000 0.000 0.295 90 I C -2.491 173.788 176.117 0.269 0.000 1.049 90 I CA -2.266 59.153 61.300 0.198 0.000 1.063 90 I CB 2.696 40.735 38.000 0.066 0.000 1.248 90 I HN 0.238 nan 8.210 nan 0.000 0.424 91 P HA 0.041 nan 4.420 nan 0.000 0.271 91 P C 0.520 177.826 177.300 0.011 0.000 1.218 91 P CA -0.208 62.793 63.100 -0.165 0.000 0.780 91 P CB 0.664 31.947 31.700 -0.696 0.000 0.901 92 S N 0.009 115.746 115.700 0.063 0.000 2.474 92 S HA -0.113 4.357 4.470 0.000 0.000 0.235 92 S C 1.345 175.923 174.600 -0.038 0.000 0.997 92 S CA 1.486 59.714 58.200 0.048 0.000 0.949 92 S CB -1.409 61.835 63.200 0.073 0.000 0.766 92 S HN 0.574 nan 8.310 nan 0.000 0.517 93 T N -2.438 112.012 114.554 -0.172 0.000 3.107 93 T HA 0.201 4.551 4.350 0.000 0.000 0.249 93 T C 0.155 174.722 174.700 -0.222 0.000 1.096 93 T CA -0.505 61.403 62.100 -0.319 0.000 1.012 93 T CB -0.648 67.792 68.868 -0.714 0.000 0.977 93 T HN 0.483 nan 8.240 nan 0.000 0.527 94 Y N 1.605 121.790 120.300 -0.193 0.000 2.316 94 Y HA 0.550 5.100 4.550 -0.000 0.000 0.331 94 Y C -1.063 174.828 175.900 -0.014 0.000 1.083 94 Y CA -1.180 56.889 58.100 -0.050 0.000 1.206 94 Y CB 1.029 39.465 38.460 -0.039 0.000 1.195 94 Y HN -0.045 nan 8.280 nan 0.000 0.497 95 V N 8.797 128.207 119.914 -0.840 0.000 2.569 95 V HA 0.335 4.455 4.120 0.000 0.000 0.301 95 V C -2.311 173.298 176.094 -0.808 0.000 1.044 95 V CA -2.085 59.851 62.300 -0.606 0.000 0.874 95 V CB 1.869 33.530 31.823 -0.270 0.000 1.002 95 V HN 0.743 nan 8.190 nan 0.000 0.424 96 P HA 0.246 nan 4.420 nan 0.000 0.266 96 P C 1.000 178.183 177.300 -0.195 0.000 1.193 96 P CA 1.469 64.418 63.100 -0.251 0.000 0.770 96 P CB 0.649 32.350 31.700 0.002 0.000 0.836 97 G N 0.603 109.322 108.800 -0.135 0.000 2.199 97 G HA2 -0.187 3.773 3.960 0.000 0.000 0.254 97 G HA3 -0.187 3.773 3.960 0.000 0.000 0.254 97 G C 0.116 174.909 174.900 -0.178 0.000 0.982 97 G CA 0.262 45.283 45.100 -0.132 0.000 0.632 97 G HN 0.676 nan 8.290 nan 0.000 0.529 98 T N 0.328 114.745 114.554 -0.228 0.000 2.861 98 T HA 0.544 4.894 4.350 0.000 0.000 0.287 98 T C 1.246 175.819 174.700 -0.211 0.000 1.003 98 T CA 0.321 62.284 62.100 -0.228 0.000 0.977 98 T CB 1.677 70.425 68.868 -0.199 0.000 0.996 98 T HN 0.562 nan 8.240 nan 0.000 0.448 99 T N -0.473 113.923 114.554 -0.263 0.000 3.113 99 T HA 0.080 4.430 4.350 0.000 0.000 0.256 99 T C 0.655 175.363 174.700 0.014 0.000 1.131 99 T CA 0.053 62.005 62.100 -0.246 0.000 1.074 99 T CB -0.264 68.082 68.868 -0.869 0.000 0.944 99 T HN 0.514 nan 8.240 nan 0.000 0.516 100 N N 1.080 119.783 118.700 0.006 0.000 2.482 100 N HA -0.024 4.716 4.740 0.000 0.000 0.260 100 N C -0.433 175.158 175.510 0.135 0.000 1.236 100 N CA -0.414 52.643 53.050 0.011 0.000 0.938 100 N CB 0.106 38.559 38.487 -0.058 0.000 1.128 100 N HN 0.342 nan 8.380 nan 0.000 0.448 101 H N 0.033 119.133 119.070 0.049 0.000 2.770 101 H HA -0.167 4.389 4.556 0.000 0.000 0.309 101 H C -0.842 174.435 175.328 -0.085 0.000 1.206 101 H CA 0.378 56.379 56.048 -0.078 0.000 1.147 101 H CB -1.316 28.336 29.762 -0.184 0.000 1.422 101 H HN 0.614 nan 8.280 nan 0.000 0.420 102 D N 1.171 121.596 120.400 0.041 0.000 2.608 102 D HA 0.385 5.025 4.640 0.000 0.000 0.224 102 D C 0.282 176.475 176.300 -0.179 0.000 1.123 102 D CA 0.043 54.020 54.000 -0.037 0.000 1.030 102 D CB -0.464 40.439 40.800 0.171 0.000 1.093 102 D HN 0.510 nan 8.370 nan 0.000 0.497 103 I N 0.624 120.994 120.570 -0.335 0.000 2.692 103 I HA 0.613 4.783 4.170 0.000 0.000 0.293 103 I C -1.885 174.115 176.117 -0.195 0.000 1.200 103 I CA -0.672 60.447 61.300 -0.301 0.000 1.036 103 I CB 1.808 39.455 38.000 -0.588 0.000 1.258 103 I HN 0.177 nan 8.210 nan 0.000 0.421 104 A N 6.844 129.654 122.820 -0.017 0.000 2.422 104 A HA 0.745 5.065 4.320 0.000 0.000 0.302 104 A C -2.038 175.637 177.584 0.151 0.000 1.041 104 A CA -0.474 51.606 52.037 0.071 0.000 0.708 104 A CB 1.720 20.774 19.000 0.090 0.000 1.257 104 A HN 0.619 nan 8.150 nan 0.000 0.414 105 L N 2.407 123.739 121.223 0.181 0.000 2.296 105 L HA 0.758 5.098 4.340 0.000 0.000 0.286 105 L C -1.456 175.565 176.870 0.252 0.000 1.023 105 L CA -0.433 54.526 54.840 0.199 0.000 0.812 105 L CB 1.146 43.245 42.059 0.067 0.000 1.223 105 L HN 0.558 nan 8.230 nan 0.000 0.421 106 L N 5.422 126.850 121.223 0.342 0.000 2.343 106 L HA 0.550 4.890 4.340 0.000 0.000 0.278 106 L C -0.009 176.986 176.870 0.208 0.000 0.996 106 L CA -0.198 54.794 54.840 0.253 0.000 0.831 106 L CB 1.483 43.662 42.059 0.199 0.000 1.232 106 L HN 0.550 nan 8.230 nan 0.000 0.413 107 R N 3.263 123.726 120.500 -0.062 0.000 2.410 107 R HA 0.625 4.965 4.340 0.000 0.000 0.288 107 R C -0.931 175.187 176.300 -0.302 0.000 1.051 107 R CA -0.539 55.178 56.100 -0.639 0.000 1.021 107 R CB 0.728 30.533 30.300 -0.825 0.000 1.032 107 R HN 0.574 nan 8.270 nan 0.000 0.481 108 L N 3.979 125.003 121.223 -0.333 0.000 2.360 108 L HA 0.215 4.555 4.340 0.000 0.000 0.271 108 L C 1.943 178.734 176.870 -0.133 0.000 1.057 108 L CA -0.881 53.876 54.840 -0.139 0.000 0.803 108 L CB 1.377 43.371 42.059 -0.108 0.000 1.207 108 L HN 0.816 nan 8.230 nan 0.000 0.445 109 H N 0.385 119.397 119.070 -0.095 0.000 2.270 109 H HA 0.026 4.582 4.556 -0.000 0.000 0.299 109 H C -0.096 175.186 175.328 -0.076 0.000 1.077 109 H CA 0.783 56.786 56.048 -0.076 0.000 1.294 109 H CB 0.422 30.160 29.762 -0.039 0.000 1.371 109 H HN 0.490 nan 8.280 nan 0.000 0.491 110 Q N 1.491 120.714 119.800 -0.962 0.000 2.387 110 Q HA 0.424 4.764 4.340 0.000 0.000 0.273 110 Q C -2.377 173.399 176.000 -0.373 0.000 1.089 110 Q CA -2.327 53.124 55.803 -0.587 0.000 0.824 110 Q CB 2.679 31.049 28.738 -0.613 0.000 1.367 110 Q HN 0.297 nan 8.270 nan 0.000 0.443 111 P HA 0.030 nan 4.420 nan 0.000 0.271 111 P C -0.175 177.068 177.300 -0.095 0.000 1.233 111 P CA -0.193 62.826 63.100 -0.135 0.000 0.789 111 P CB 0.477 32.126 31.700 -0.084 0.000 0.951 112 V N -1.046 118.843 119.914 -0.042 0.000 2.743 112 V HA 0.362 4.482 4.120 0.000 0.000 0.301 112 V C 0.073 176.173 176.094 0.009 0.000 1.057 112 V CA -0.766 61.532 62.300 -0.004 0.000 1.006 112 V CB 1.223 33.064 31.823 0.030 0.000 1.024 112 V HN 0.217 nan 8.190 nan 0.000 0.473 113 V N 5.162 125.087 119.914 0.018 0.000 2.385 113 V HA 0.302 4.422 4.120 0.000 0.000 0.269 113 V C 0.358 176.476 176.094 0.040 0.000 1.043 113 V CA -0.422 61.892 62.300 0.024 0.000 0.906 113 V CB 0.934 32.769 31.823 0.020 0.000 0.995 113 V HN 0.756 nan 8.190 nan 0.000 0.467 114 L N 6.331 127.580 121.223 0.043 0.000 2.462 114 L HA 0.341 4.681 4.340 0.000 0.000 0.272 114 L C 0.839 177.737 176.870 0.047 0.000 1.166 114 L CA 0.326 55.197 54.840 0.052 0.000 0.880 114 L CB 0.462 42.554 42.059 0.056 0.000 1.142 114 L HN 0.848 nan 8.230 nan 0.000 0.473 115 T N -2.464 112.121 114.554 0.053 0.000 2.773 115 T HA 0.251 4.601 4.350 0.000 0.000 0.278 115 T C 0.525 175.235 174.700 0.017 0.000 1.011 115 T CA -0.803 61.332 62.100 0.058 0.000 1.014 115 T CB 1.322 70.256 68.868 0.109 0.000 1.293 115 T HN 0.366 nan 8.240 nan 0.000 0.554 116 D N -0.230 120.165 120.400 -0.008 0.000 2.311 116 D HA -0.021 4.619 4.640 0.000 0.000 0.212 116 D C 1.102 177.165 176.300 -0.394 0.000 0.972 116 D CA 1.393 55.274 54.000 -0.198 0.000 0.887 116 D CB -0.140 40.501 40.800 -0.265 0.000 0.915 116 D HN 0.672 nan 8.370 nan 0.000 0.497 117 H N -2.255 116.787 119.070 -0.048 0.000 2.986 117 H HA 0.323 4.879 4.556 -0.000 0.000 0.267 117 H C -0.324 174.973 175.328 -0.052 0.000 1.072 117 H CA -0.057 55.952 56.048 -0.065 0.000 1.202 117 H CB 1.255 30.992 29.762 -0.041 0.000 1.535 117 H HN -0.177 nan 8.280 nan 0.000 0.522 118 V N 2.026 121.979 119.914 0.065 0.000 2.380 118 V HA 0.300 4.420 4.120 0.000 0.000 0.272 118 V C -0.761 175.370 176.094 0.061 0.000 1.011 118 V CA -0.618 61.721 62.300 0.064 0.000 0.826 118 V CB 1.497 33.370 31.823 0.083 0.000 1.040 118 V HN -0.053 nan 8.190 nan 0.000 0.441 119 V N 6.784 126.733 119.914 0.059 0.000 2.604 119 V HA 0.573 4.693 4.120 0.000 0.000 0.305 119 V C -2.205 174.065 176.094 0.293 0.000 1.043 119 V CA -1.949 60.432 62.300 0.135 0.000 0.888 119 V CB 3.053 34.932 31.823 0.094 0.000 0.995 119 V HN 0.567 nan 8.190 nan 0.000 0.429 120 P HA 0.236 nan 4.420 nan 0.000 0.277 120 P C -0.880 176.624 177.300 0.339 0.000 1.240 120 P CA -0.445 62.834 63.100 0.299 0.000 0.798 120 P CB 1.298 33.115 31.700 0.196 0.000 0.979 121 L N 3.069 124.399 121.223 0.179 0.000 2.326 121 L HA 0.243 4.583 4.340 0.000 0.000 0.278 121 L C -0.253 176.564 176.870 -0.090 0.000 1.092 121 L CA -0.402 54.302 54.840 -0.227 0.000 0.810 121 L CB 0.253 41.989 42.059 -0.539 0.000 1.153 121 L HN 0.437 nan 8.230 nan 0.000 0.439 122 C N 4.926 124.140 119.300 -0.144 0.000 2.642 122 C HA 0.220 4.680 4.460 0.000 0.000 0.420 122 C C 0.315 175.383 174.990 0.131 0.000 1.349 122 C CA -0.540 58.469 59.018 -0.014 0.000 1.821 122 C CB -0.353 27.288 27.740 -0.165 0.000 2.637 122 C HN 0.653 nan 8.230 nan 0.000 0.605 123 L N 7.929 129.254 121.223 0.170 0.000 2.277 123 L HA 0.505 4.845 4.340 0.000 0.000 0.284 123 L C -1.721 175.287 176.870 0.230 0.000 1.028 123 L CA -1.311 53.644 54.840 0.192 0.000 0.835 123 L CB 0.519 42.660 42.059 0.136 0.000 1.215 123 L HN 0.527 nan 8.230 nan 0.000 0.425 124 P HA 0.159 nan 4.420 nan 0.000 0.274 124 P C -0.804 176.592 177.300 0.160 0.000 1.256 124 P CA -0.475 62.769 63.100 0.240 0.000 0.795 124 P CB 0.662 32.471 31.700 0.182 0.000 1.038 125 E N 0.151 120.437 120.200 0.143 0.000 2.392 125 E HA -0.006 4.344 4.350 0.000 0.000 0.264 125 E C 1.396 178.055 176.600 0.097 0.000 1.024 125 E CA -0.110 56.352 56.400 0.103 0.000 0.903 125 E CB 0.695 30.438 29.700 0.072 0.000 0.963 125 E HN 0.379 nan 8.360 nan 0.000 0.432 126 R N 1.822 122.361 120.500 0.065 0.000 2.112 126 R HA -0.233 4.107 4.340 0.000 0.000 0.242 126 R C 2.139 178.436 176.300 -0.005 0.000 1.137 126 R CA 2.712 58.832 56.100 0.033 0.000 0.944 126 R CB -0.469 29.851 30.300 0.034 0.000 0.857 126 R HN 0.751 nan 8.270 nan 0.000 0.435 127 T N -1.021 113.539 114.554 0.010 0.000 2.674 127 T HA -0.176 4.174 4.350 0.000 0.000 0.265 127 T C 0.981 175.664 174.700 -0.028 0.000 1.039 127 T CA 0.594 62.686 62.100 -0.014 0.000 1.150 127 T CB -0.710 68.162 68.868 0.005 0.000 0.864 127 T HN 0.243 nan 8.240 nan 0.000 0.427 128 F N 3.545 123.411 119.950 -0.140 0.000 2.629 128 F HA 0.386 4.913 4.527 0.000 0.000 0.369 128 F C -0.072 175.564 175.800 -0.273 0.000 1.125 128 F CA -0.361 57.511 58.000 -0.212 0.000 1.330 128 F CB 0.015 38.879 39.000 -0.226 0.000 1.071 128 F HN 0.220 nan 8.300 nan 0.000 0.595 135 F N 0.422 120.370 119.950 -0.004 0.000 2.508 135 F HA 0.759 5.286 4.527 -0.000 0.000 0.325 135 F C -0.186 175.622 175.800 0.013 0.000 1.090 135 F CA -0.550 57.461 58.000 0.017 0.000 0.945 135 F CB 2.484 41.514 39.000 0.050 0.000 1.156 135 F HN -0.207 nan 8.300 nan 0.000 0.463 136 S N 2.330 118.109 115.700 0.131 0.000 2.564 136 S HA 0.646 5.116 4.470 0.000 0.000 0.274 136 S C -1.090 173.502 174.600 -0.013 0.000 1.124 136 S CA -0.811 57.374 58.200 -0.025 0.000 0.869 136 S CB 1.751 64.647 63.200 -0.507 0.000 1.105 136 S HN 0.402 nan 8.310 nan 0.000 0.472 137 L N 2.604 123.879 121.223 0.087 0.000 2.292 137 L HA 0.608 4.948 4.340 0.000 0.000 0.284 137 L C 0.012 176.903 176.870 0.036 0.000 1.065 137 L CA -0.769 54.125 54.840 0.091 0.000 0.806 137 L CB 0.939 43.059 42.059 0.102 0.000 1.175 137 L HN 0.515 nan 8.230 nan 0.000 0.431 138 V N 0.509 120.480 119.914 0.095 0.000 2.732 138 V HA 0.944 5.064 4.120 0.000 0.000 0.310 138 V C -0.068 176.086 176.094 0.101 0.000 1.053 138 V CA -0.373 62.018 62.300 0.151 0.000 0.957 138 V CB 1.787 33.776 31.823 0.276 0.000 1.018 138 V HN 0.863 nan 8.190 nan 0.000 0.452 139 S N 0.912 116.659 115.700 0.078 0.000 2.570 139 S HA 1.025 5.495 4.470 0.000 0.000 0.270 139 S C -0.258 174.298 174.600 -0.073 0.000 1.149 139 S CA -0.204 57.978 58.200 -0.030 0.000 0.837 139 S CB 1.429 64.583 63.200 -0.077 0.000 1.124 139 S HN 2.506 nan 8.310 nan 0.000 0.465 140 G N -0.345 108.325 108.800 -0.216 0.000 2.358 140 G HA2 0.351 4.311 3.960 0.000 0.000 0.301 140 G HA3 0.351 4.311 3.960 0.000 0.000 0.301 140 G C -0.635 174.116 174.900 -0.248 0.000 1.539 140 G CA -0.795 44.177 45.100 -0.213 0.000 0.893 140 G HN 0.632 nan 8.290 nan 0.000 0.636 141 W N 0.760 122.060 121.300 -0.000 0.000 2.770 141 W HA 0.343 5.003 4.660 -0.000 0.000 0.256 141 W C 1.523 178.033 176.519 -0.015 0.000 1.291 141 W CA 1.417 58.747 57.345 -0.024 0.000 1.396 141 W CB -0.054 29.382 29.460 -0.040 0.000 1.114 141 W HN 1.587 nan 8.180 nan 0.000 0.637 152 A N 1.391 124.215 122.820 0.006 0.000 1.943 152 A HA 0.550 4.870 4.320 0.000 0.000 0.293 152 A C -1.535 176.056 177.584 0.012 0.000 1.143 152 A CA -0.706 51.338 52.037 0.012 0.000 0.916 152 A CB -0.220 18.793 19.000 0.021 0.000 1.297 152 A HN 0.329 nan 8.150 nan 0.000 0.372 153 L N 2.605 123.832 121.223 0.006 0.000 2.417 153 L HA 0.412 4.752 4.340 0.000 0.000 0.258 153 L C 0.280 177.202 176.870 0.087 0.000 1.088 153 L CA -0.112 54.750 54.840 0.036 0.000 0.975 153 L CB 0.677 42.733 42.059 -0.004 0.000 1.341 153 L HN 0.681 nan 8.230 nan 0.000 0.431 154 E N 1.351 121.575 120.200 0.039 0.000 2.283 154 E HA 0.357 4.707 4.350 0.000 0.000 0.267 154 E C -0.679 175.853 176.600 -0.114 0.000 1.045 154 E CA -1.133 55.192 56.400 -0.124 0.000 0.884 154 E CB 2.361 31.942 29.700 -0.198 0.000 1.106 154 E HN 0.173 nan 8.360 nan 0.000 0.408 155 L N 2.504 123.487 121.223 -0.400 0.000 2.455 155 L HA 0.108 4.448 4.340 0.000 0.000 0.272 155 L C -0.784 175.853 176.870 -0.389 0.000 1.174 155 L CA 0.814 55.203 54.840 -0.753 0.000 0.869 155 L CB 0.192 41.809 42.059 -0.737 0.000 1.130 155 L HN 0.472 nan 8.230 nan 0.000 0.474 156 M N 5.798 125.182 119.600 -0.360 0.000 2.364 156 M HA 0.418 4.898 4.480 0.000 0.000 0.334 156 M C -0.657 175.558 176.300 -0.141 0.000 1.107 156 M CA -0.520 54.676 55.300 -0.173 0.000 0.988 156 M CB 1.601 34.139 32.600 -0.103 0.000 1.673 156 M HN 0.472 nan 8.290 nan 0.000 0.441 157 V N 4.057 123.925 119.914 -0.076 0.000 3.046 157 V HA 0.835 4.955 4.120 0.000 0.000 0.316 157 V C -1.670 174.435 176.094 0.019 0.000 1.104 157 V CA -0.691 61.587 62.300 -0.036 0.000 1.006 157 V CB 2.844 34.638 31.823 -0.049 0.000 1.058 157 V HN 0.780 nan 8.190 nan 0.000 0.440 158 L N 3.296 124.557 121.223 0.063 0.000 2.556 158 L HA 0.517 4.857 4.340 0.000 0.000 0.257 158 L C -0.973 175.999 176.870 0.170 0.000 0.955 158 L CA -0.207 54.704 54.840 0.118 0.000 0.850 158 L CB 2.269 44.416 42.059 0.147 0.000 1.398 158 L HN 0.739 nan 8.230 nan 0.000 0.412 159 N N 2.773 121.610 118.700 0.229 0.000 2.511 159 N HA 0.592 5.332 4.740 0.000 0.000 0.249 159 N C -1.196 174.618 175.510 0.507 0.000 0.971 159 N CA -0.396 52.843 53.050 0.315 0.000 0.938 159 N CB 1.249 39.883 38.487 0.245 0.000 1.131 159 N HN 0.504 nan 8.380 nan 0.000 0.505 160 V N 1.981 122.119 119.914 0.375 0.000 2.547 160 V HA 0.708 4.828 4.120 0.000 0.000 0.299 160 V C -2.552 173.514 176.094 -0.048 0.000 1.040 160 V CA -2.355 60.070 62.300 0.208 0.000 0.913 160 V CB 1.509 33.435 31.823 0.171 0.000 0.992 160 V HN 0.464 nan 8.190 nan 0.000 0.449 161 P HA 0.405 nan 4.420 nan 0.000 0.292 161 P C -0.783 176.263 177.300 -0.423 0.000 1.287 161 P CA -0.537 62.047 63.100 -0.859 0.000 0.800 161 P CB 1.179 32.216 31.700 -1.105 0.000 0.945 162 R N 3.060 123.363 120.500 -0.327 0.000 2.441 162 R HA 0.449 4.789 4.340 0.000 0.000 0.284 162 R C -0.825 175.321 176.300 -0.257 0.000 1.070 162 R CA -0.362 55.620 56.100 -0.198 0.000 1.047 162 R CB 0.077 30.245 30.300 -0.220 0.000 1.016 162 R HN 0.352 nan 8.270 nan 0.000 0.477 163 L N 4.977 126.064 121.223 -0.228 0.000 2.362 163 L HA 0.446 4.786 4.340 0.000 0.000 0.271 163 L C 0.021 176.776 176.870 -0.192 0.000 1.002 163 L CA -0.715 53.965 54.840 -0.267 0.000 0.818 163 L CB 1.861 43.661 42.059 -0.431 0.000 1.298 163 L HN 0.649 nan 8.230 nan 0.000 0.420 164 M N -0.735 118.760 119.600 -0.176 0.000 2.242 164 M HA 0.345 4.825 4.480 0.000 0.000 0.344 164 M C 0.884 177.114 176.300 -0.117 0.000 1.140 164 M CA -0.305 54.915 55.300 -0.133 0.000 1.160 164 M CB 0.310 32.835 32.600 -0.125 0.000 1.491 164 M HN 0.624 nan 8.290 nan 0.000 0.459 165 T N 0.413 114.920 114.554 -0.078 0.000 2.649 165 T HA -0.191 4.159 4.350 0.000 0.000 0.268 165 T C 1.755 176.418 174.700 -0.061 0.000 1.036 165 T CA 1.987 64.053 62.100 -0.057 0.000 1.157 165 T CB -0.295 68.556 68.868 -0.027 0.000 0.861 165 T HN 0.681 nan 8.240 nan 0.000 0.445 166 Q N 0.982 120.747 119.800 -0.059 0.000 2.124 166 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 166 Q C 2.093 178.058 176.000 -0.058 0.000 0.977 166 Q CA 1.174 56.948 55.803 -0.048 0.000 0.850 166 Q CB -0.444 28.268 28.738 -0.044 0.000 0.901 166 Q HN 0.624 nan 8.270 nan 0.000 0.429 167 D N 0.279 120.626 120.400 -0.089 0.000 2.084 167 D HA -0.124 4.516 4.640 0.000 0.000 0.196 167 D C 2.018 178.237 176.300 -0.134 0.000 0.985 167 D CA 0.971 54.906 54.000 -0.108 0.000 0.826 167 D CB -0.272 40.440 40.800 -0.148 0.000 0.978 167 D HN 0.246 nan 8.370 nan 0.000 0.456 168 c N 1.351 119.833 118.600 -0.195 0.000 2.401 168 c HA -0.093 4.477 4.570 0.000 0.000 0.276 168 c C 1.402 175.456 174.090 -0.060 0.000 1.233 168 c CA 0.014 56.196 56.329 -0.245 0.000 1.753 168 c CB -1.120 41.245 42.510 -0.240 0.000 2.029 168 c HN 0.125 nan 8.230 nan 0.000 0.478 169 L N 2.277 123.482 121.223 -0.031 0.000 2.461 169 L HA 0.279 4.619 4.340 0.000 0.000 0.272 169 L C -0.875 176.004 176.870 0.016 0.000 1.197 169 L CA -1.235 53.612 54.840 0.012 0.000 0.836 169 L CB -0.659 41.407 42.059 0.013 0.000 1.105 169 L HN 0.357 nan 8.230 nan 0.000 0.477 176 I N 1.610 122.292 120.570 0.186 0.000 2.452 176 I HA 0.167 4.337 4.170 0.000 0.000 0.287 176 I C 1.538 177.730 176.117 0.125 0.000 1.079 176 I CA 0.039 61.445 61.300 0.176 0.000 1.387 176 I CB -0.488 37.569 38.000 0.095 0.000 1.404 176 I HN 0.609 nan 8.210 nan 0.000 0.522 177 T N 2.101 116.742 114.554 0.144 0.000 2.922 177 T HA 0.379 4.729 4.350 0.000 0.000 0.281 177 T C 0.785 175.518 174.700 0.056 0.000 1.005 177 T CA -0.666 61.506 62.100 0.120 0.000 0.982 177 T CB 1.154 70.132 68.868 0.183 0.000 1.158 177 T HN 0.465 nan 8.240 nan 0.000 0.566 178 E N -0.540 119.633 120.200 -0.045 0.000 2.515 178 E HA 0.029 4.379 4.350 0.000 0.000 0.201 178 E C -0.319 175.969 176.600 -0.519 0.000 1.071 178 E CA 0.772 56.993 56.400 -0.298 0.000 0.880 178 E CB -0.593 28.847 29.700 -0.434 0.000 0.828 178 E HN 0.696 nan 8.360 nan 0.000 0.540 179 Y N -0.811 119.490 120.300 0.001 0.000 2.706 179 Y HA 0.420 4.970 4.550 -0.000 0.000 0.255 179 Y C 0.139 176.096 175.900 0.096 0.000 1.163 179 Y CA -0.402 57.713 58.100 0.025 0.000 1.174 179 Y CB 0.319 38.706 38.460 -0.122 0.000 1.200 179 Y HN -0.066 nan 8.280 nan 0.000 0.544 180 M N 0.092 119.799 119.600 0.179 0.000 2.664 180 M HA 0.588 5.068 4.480 0.000 0.000 0.279 180 M C -1.582 174.816 176.300 0.163 0.000 1.275 180 M CA -0.987 54.390 55.300 0.128 0.000 0.829 180 M CB 3.421 36.098 32.600 0.129 0.000 1.727 180 M HN 0.050 nan 8.290 nan 0.000 0.459 181 F N -1.366 118.577 119.950 -0.012 0.000 2.708 181 F HA 0.699 5.226 4.527 -0.000 0.000 0.309 181 F C -1.990 173.778 175.800 -0.054 0.000 1.120 181 F CA -1.293 56.664 58.000 -0.072 0.000 0.978 181 F CB 0.710 39.638 39.000 -0.120 0.000 1.283 181 F HN 0.517 nan 8.300 nan 0.000 0.439 182 c N 3.026 121.681 118.600 0.092 0.000 2.319 182 c HA 0.923 5.493 4.570 0.000 0.000 0.335 182 c C 0.217 174.342 174.090 0.059 0.000 1.274 182 c CA -0.154 56.165 56.329 -0.017 0.000 1.806 182 c CB 0.112 42.513 42.510 -0.181 0.000 2.329 182 c HN 1.020 nan 8.230 nan 0.000 0.524 183 A N 3.186 126.088 122.820 0.136 0.000 2.353 183 A HA 0.730 5.050 4.320 0.000 0.000 0.299 183 A C -1.370 176.347 177.584 0.221 0.000 1.089 183 A CA -0.360 51.726 52.037 0.082 0.000 0.736 183 A CB 0.490 19.501 19.000 0.020 0.000 1.195 183 A HN 0.795 nan 8.150 nan 0.000 0.447 184 Y N 1.434 121.878 120.300 0.240 0.000 2.334 184 Y HA 0.348 4.898 4.550 0.000 0.000 0.328 184 Y C 1.701 177.455 175.900 -0.244 0.000 1.130 184 Y CA 0.419 58.576 58.100 0.096 0.000 1.163 184 Y CB 2.046 40.559 38.460 0.088 0.000 1.207 184 Y HN 0.779 nan 8.280 nan 0.000 0.471 185 S N -0.919 114.704 115.700 -0.128 0.000 2.478 185 S HA -0.126 4.344 4.470 0.000 0.000 0.222 185 S C 1.040 175.567 174.600 -0.121 0.000 1.008 185 S CA 0.724 58.711 58.200 -0.355 0.000 0.928 185 S CB -0.239 62.816 63.200 -0.242 0.000 0.781 185 S HN 0.817 nan 8.310 nan 0.000 0.518 186 D N 1.564 121.967 120.400 0.004 0.000 2.363 186 D HA 0.204 4.844 4.640 0.000 0.000 0.226 186 D C 1.136 177.432 176.300 -0.007 0.000 1.020 186 D CA 0.511 54.515 54.000 0.006 0.000 0.892 186 D CB -0.964 39.855 40.800 0.032 0.000 0.900 186 D HN 0.614 nan 8.370 nan 0.000 0.531 187 G N 0.951 109.743 108.800 -0.013 0.000 2.401 187 G HA2 -0.302 3.658 3.960 0.000 0.000 0.283 187 G HA3 -0.302 3.658 3.960 0.000 0.000 0.283 187 G C -0.267 174.630 174.900 -0.005 0.000 1.117 187 G CA -0.213 44.882 45.100 -0.008 0.000 1.051 187 G HN 0.436 nan 8.290 nan 0.000 0.510 188 K N 0.514 120.901 120.400 -0.021 0.000 2.569 188 K HA 0.303 4.623 4.320 0.000 0.000 0.280 188 K C 0.142 176.851 176.600 0.182 0.000 0.984 188 K CA 0.779 57.084 56.287 0.031 0.000 1.064 188 K CB 0.459 32.893 32.500 -0.110 0.000 0.866 188 K HN 0.413 nan 8.250 nan 0.000 0.492 189 D N 0.020 120.515 120.400 0.159 0.000 2.728 189 D HA 0.064 4.704 4.640 0.000 0.000 0.249 189 D C -0.965 175.419 176.300 0.140 0.000 1.225 189 D CA -0.367 53.736 54.000 0.172 0.000 0.748 189 D CB 1.278 42.142 40.800 0.106 0.000 1.326 189 D HN 0.433 nan 8.370 nan 0.000 0.426 190 S N 0.052 115.845 115.700 0.156 0.000 2.634 190 S HA 0.701 5.171 4.470 0.000 0.000 0.261 190 S C 0.201 174.831 174.600 0.050 0.000 1.271 190 S CA -0.447 57.821 58.200 0.113 0.000 0.985 190 S CB 1.426 64.716 63.200 0.150 0.000 0.968 190 S HN 0.659 nan 8.310 nan 0.000 0.568 191 c N -0.173 118.452 118.600 0.041 0.000 3.318 191 c HA 0.537 5.107 4.570 0.000 0.000 0.322 191 c C 1.604 175.716 174.090 0.037 0.000 1.398 191 c CA -0.589 55.757 56.329 0.028 0.000 1.339 191 c CB 1.252 43.782 42.510 0.034 0.000 1.668 191 c HN 1.211 nan 8.230 nan 0.000 0.462 192 K N 1.166 121.587 120.400 0.034 0.000 2.107 192 K HA -0.163 4.157 4.320 0.000 0.000 0.211 192 K C 1.451 178.096 176.600 0.075 0.000 1.049 192 K CA 2.652 58.971 56.287 0.053 0.000 0.927 192 K CB -0.699 31.821 32.500 0.033 0.000 0.714 192 K HN 0.915 nan 8.250 nan 0.000 0.452 193 G N 0.278 109.116 108.800 0.064 0.000 2.559 193 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 193 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 193 G C 0.698 175.657 174.900 0.097 0.000 1.126 193 G CA 0.733 45.878 45.100 0.076 0.000 0.778 193 G HN 0.434 nan 8.290 nan 0.000 0.543 194 D N 0.378 120.832 120.400 0.089 0.000 2.360 194 D HA 0.073 4.713 4.640 0.000 0.000 0.210 194 D C 0.922 177.278 176.300 0.093 0.000 1.047 194 D CA 0.043 54.099 54.000 0.094 0.000 0.854 194 D CB 0.234 41.083 40.800 0.082 0.000 0.936 194 D HN 0.042 nan 8.370 nan 0.000 0.514 195 S N 0.127 115.882 115.700 0.092 0.000 2.810 195 S HA 0.201 4.671 4.470 0.000 0.000 0.329 195 S C 1.613 176.219 174.600 0.010 0.000 1.231 195 S CA 0.958 59.209 58.200 0.085 0.000 1.042 195 S CB 0.495 63.782 63.200 0.144 0.000 0.756 195 S HN 0.536 nan 8.310 nan 0.000 0.504 196 G N 2.523 111.332 108.800 0.015 0.000 2.225 196 G HA2 -0.199 3.761 3.960 0.000 0.000 0.254 196 G HA3 -0.199 3.761 3.960 0.000 0.000 0.254 196 G C 0.437 175.401 174.900 0.106 0.000 0.988 196 G CA -0.027 45.090 45.100 0.028 0.000 0.625 196 G HN 1.162 nan 8.290 nan 0.000 0.527 197 G N 0.966 109.842 108.800 0.126 0.000 2.636 197 G HA2 0.546 4.506 3.960 0.000 0.000 0.246 197 G HA3 0.546 4.506 3.960 0.000 0.000 0.246 197 G C -1.622 173.396 174.900 0.197 0.000 1.216 197 G CA -0.173 45.021 45.100 0.156 0.000 0.854 197 G HN 0.323 nan 8.290 nan 0.000 0.572 198 P HA 0.038 nan 4.420 nan 0.000 0.271 198 P C -0.669 176.786 177.300 0.258 0.000 1.218 198 P CA 0.093 63.319 63.100 0.210 0.000 0.780 198 P CB 0.747 32.553 31.700 0.177 0.000 0.901 199 H N 2.219 121.389 119.070 0.167 0.000 2.673 199 H HA 0.513 5.069 4.556 -0.000 0.000 0.293 199 H C -1.201 174.216 175.328 0.148 0.000 1.065 199 H CA -0.653 55.474 56.048 0.132 0.000 1.236 199 H CB 0.532 30.340 29.762 0.076 0.000 1.389 199 H HN 0.401 nan 8.280 nan 0.000 0.481 200 A N 4.465 127.285 122.820 -0.000 0.000 2.276 200 A HA 0.457 4.777 4.320 0.000 0.000 0.316 200 A C -0.215 177.546 177.584 0.295 0.000 1.229 200 A CA -0.600 51.522 52.037 0.142 0.000 0.851 200 A CB 0.615 19.691 19.000 0.126 0.000 1.165 200 A HN 0.675 nan 8.150 nan 0.000 0.513 201 T N 2.310 117.041 114.554 0.295 0.000 2.772 201 T HA 0.326 4.676 4.350 0.000 0.000 0.288 201 T C -0.368 174.371 174.700 0.065 0.000 0.994 201 T CA -0.039 62.171 62.100 0.184 0.000 0.951 201 T CB 0.304 69.220 68.868 0.079 0.000 0.933 201 T HN 0.741 nan 8.240 nan 0.000 0.447 202 H N 2.613 121.354 119.070 -0.548 0.000 2.767 202 H HA 0.391 4.947 4.556 0.000 0.000 0.316 202 H C -1.277 173.911 175.328 -0.233 0.000 1.059 202 H CA -0.054 55.390 56.048 -1.006 0.000 1.461 202 H CB 0.285 29.055 29.762 -1.653 0.000 1.475 202 H HN 0.700 nan 8.280 nan 0.000 0.531 203 Y N 5.319 125.298 120.300 -0.536 0.000 2.315 203 Y HA 0.229 4.778 4.550 -0.000 0.000 0.324 203 Y C -0.412 175.341 175.900 -0.245 0.000 1.062 203 Y CA -1.025 56.950 58.100 -0.208 0.000 1.159 203 Y CB 0.553 39.037 38.460 0.040 0.000 1.145 203 Y HN 0.897 nan 8.280 nan 0.000 0.442 204 R N 4.414 124.485 120.500 -0.715 0.000 3.251 204 R HA -0.236 4.104 4.340 0.000 0.000 0.249 204 R C 0.896 176.987 176.300 -0.349 0.000 0.949 204 R CA 1.195 56.990 56.100 -0.509 0.000 0.645 204 R CB -1.796 28.119 30.300 -0.642 0.000 1.065 204 R HN 1.403 nan 8.270 nan 0.000 0.452 205 G N -1.685 106.842 108.800 -0.456 0.000 2.175 205 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 205 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 205 G C 0.129 174.889 174.900 -0.234 0.000 0.982 205 G CA 0.351 45.337 45.100 -0.190 0.000 0.641 205 G HN 0.437 nan 8.290 nan 0.000 0.527 206 T N -0.319 113.958 114.554 -0.462 0.000 2.912 206 T HA 0.550 4.900 4.350 0.000 0.000 0.299 206 T C -1.015 173.312 174.700 -0.623 0.000 1.052 206 T CA -0.462 61.408 62.100 -0.383 0.000 0.996 206 T CB 1.500 70.156 68.868 -0.353 0.000 1.070 206 T HN 0.309 nan 8.240 nan 0.000 0.465 207 W N 2.040 123.084 121.300 -0.428 0.000 2.438 207 W HA 0.656 5.316 4.660 -0.000 0.000 0.324 207 W C -0.819 175.305 176.519 -0.659 0.000 1.119 207 W CA -0.431 56.689 57.345 -0.375 0.000 1.221 207 W CB 0.691 29.985 29.460 -0.277 0.000 1.253 207 W HN 0.563 nan 8.180 nan 0.000 0.555 208 Y N 2.481 122.825 120.300 0.074 0.000 2.477 208 Y HA 0.399 4.949 4.550 -0.000 0.000 0.347 208 Y C -0.366 175.542 175.900 0.014 0.000 0.981 208 Y CA -1.511 56.608 58.100 0.030 0.000 1.033 208 Y CB 1.286 39.805 38.460 0.100 0.000 1.245 208 Y HN 0.139 nan 8.280 nan 0.000 0.455 209 L N 2.813 124.127 121.223 0.151 0.000 2.418 209 L HA 0.296 4.636 4.340 0.000 0.000 0.274 209 L C 0.841 177.833 176.870 0.203 0.000 1.135 209 L CA 0.847 55.773 54.840 0.143 0.000 0.870 209 L CB 0.440 42.566 42.059 0.113 0.000 1.154 209 L HN 0.933 nan 8.230 nan 0.000 0.462 210 T N 0.646 115.357 114.554 0.261 0.000 2.964 210 T HA 0.531 4.881 4.350 0.000 0.000 0.249 210 T C 0.604 175.522 174.700 0.365 0.000 1.000 210 T CA 0.241 62.487 62.100 0.244 0.000 0.992 210 T CB 0.222 69.196 68.868 0.176 0.000 1.087 210 T HN 0.725 nan 8.240 nan 0.000 0.489 211 G N 0.442 109.510 108.800 0.447 0.000 2.695 211 G HA2 0.688 4.648 3.960 0.000 0.000 0.290 211 G HA3 0.688 4.648 3.960 0.000 0.000 0.290 211 G C -1.959 173.131 174.900 0.317 0.000 1.410 211 G CA -1.006 44.321 45.100 0.377 0.000 0.844 211 G HN 0.332 nan 8.290 nan 0.000 0.478 212 I N 0.429 121.150 120.570 0.251 0.000 2.498 212 I HA 0.267 4.437 4.170 0.000 0.000 0.290 212 I C 0.047 176.284 176.117 0.201 0.000 1.032 212 I CA -1.060 60.370 61.300 0.216 0.000 1.073 212 I CB 2.465 40.538 38.000 0.121 0.000 1.251 212 I HN 0.182 nan 8.210 nan 0.000 0.426 213 V N 5.145 125.175 119.914 0.194 0.000 2.452 213 V HA -0.056 4.064 4.120 0.000 0.000 0.286 213 V C 0.902 176.986 176.094 -0.017 0.000 0.995 213 V CA 0.771 63.060 62.300 -0.018 0.000 1.116 213 V CB 0.312 32.172 31.823 0.061 0.000 0.954 213 V HN 0.985 nan 8.190 nan 0.000 0.473 214 S N 5.735 121.348 115.700 -0.144 0.000 2.783 214 S HA 0.331 4.801 4.470 0.000 0.000 0.205 214 S C 0.151 174.858 174.600 0.178 0.000 0.910 214 S CA 0.080 58.344 58.200 0.106 0.000 0.861 214 S CB 0.494 63.761 63.200 0.111 0.000 0.830 214 S HN 0.870 nan 8.310 nan 0.000 0.630 215 W N -0.063 121.119 121.300 -0.197 0.000 2.988 215 W HA 0.672 5.332 4.660 -0.000 0.000 0.355 215 W C -0.461 175.947 176.519 -0.184 0.000 1.233 215 W CA -0.528 56.703 57.345 -0.189 0.000 1.176 215 W CB 0.383 29.746 29.460 -0.162 0.000 1.477 215 W HN 0.603 nan 8.180 nan 0.000 0.582 216 G N 0.256 109.091 108.800 0.057 0.000 2.495 216 G HA2 0.395 4.356 3.960 0.000 0.000 0.294 216 G HA3 0.395 4.356 3.960 0.000 0.000 0.294 216 G C -2.078 172.874 174.900 0.086 0.000 1.397 216 G CA -0.817 44.206 45.100 -0.128 0.000 0.790 216 G HN 0.657 nan 8.290 nan 0.000 0.486 220 c N 1.916 120.502 118.600 -0.022 0.000 2.534 220 c HA 0.770 5.340 4.570 0.000 0.000 0.285 220 c C 0.335 174.426 174.090 0.002 0.000 1.505 220 c CA -0.003 56.322 56.329 -0.005 0.000 1.715 220 c CB -1.816 40.698 42.510 0.006 0.000 2.935 220 c HN 1.106 nan 8.230 nan 0.000 0.540 221 T N -3.351 111.205 114.554 0.002 0.000 3.343 221 T HA 0.351 4.701 4.350 0.000 0.000 0.383 221 T C -0.781 173.947 174.700 0.046 0.000 1.615 221 T CA -0.503 61.606 62.100 0.016 0.000 1.153 221 T CB 0.194 69.051 68.868 -0.019 0.000 1.434 221 T HN -0.131 nan 8.240 nan 0.000 0.476 222 V N 2.594 122.528 119.914 0.034 0.000 2.694 222 V HA 0.427 4.547 4.120 0.000 0.000 0.306 222 V C 1.925 178.013 176.094 -0.011 0.000 1.054 222 V CA 1.607 63.905 62.300 -0.003 0.000 1.161 222 V CB 0.257 32.080 31.823 0.001 0.000 0.916 222 V HN 2.020 nan 8.190 nan 0.000 0.490 223 G N 3.325 112.036 108.800 -0.148 0.000 2.153 223 G HA2 -0.211 3.749 3.960 0.000 0.000 0.252 223 G HA3 -0.211 3.749 3.960 0.000 0.000 0.252 223 G C 0.043 174.623 174.900 -0.532 0.000 0.994 223 G CA 0.192 45.125 45.100 -0.278 0.000 0.698 223 G HN 0.821 nan 8.290 nan 0.000 0.521 224 H N -1.436 117.432 119.070 -0.336 0.000 2.717 224 H HA 0.621 5.177 4.556 -0.000 0.000 0.366 224 H C -0.581 174.465 175.328 -0.470 0.000 1.132 224 H CA -0.574 55.303 56.048 -0.284 0.000 1.180 224 H CB 1.496 31.191 29.762 -0.113 0.000 1.678 224 H HN 0.080 nan 8.280 nan 0.000 0.537 225 F N -0.356 119.625 119.950 0.051 0.000 2.541 225 F HA 0.457 4.984 4.527 0.000 0.000 0.331 225 F C 1.231 176.978 175.800 -0.088 0.000 1.057 225 F CA -0.826 57.171 58.000 -0.005 0.000 0.975 225 F CB 1.244 40.220 39.000 -0.040 0.000 1.246 225 F HN 0.511 nan 8.300 nan 0.000 0.484 226 G N 0.621 109.495 108.800 0.122 0.000 2.390 226 G HA2 0.498 4.458 3.960 0.000 0.000 0.270 226 G HA3 0.498 4.458 3.960 0.000 0.000 0.270 226 G C -1.240 173.455 174.900 -0.342 0.000 1.211 226 G CA -0.401 44.602 45.100 -0.162 0.000 0.842 226 G HN 0.435 nan 8.290 nan 0.000 0.519 227 V N 2.648 122.114 119.914 -0.746 0.000 2.427 227 V HA 0.418 4.538 4.120 0.000 0.000 0.286 227 V C -0.813 174.750 176.094 -0.884 0.000 1.034 227 V CA -0.641 61.169 62.300 -0.818 0.000 0.893 227 V CB 0.734 31.730 31.823 -1.378 0.000 0.982 227 V HN 0.626 nan 8.190 nan 0.000 0.452 228 Y N 0.914 120.791 120.300 -0.706 0.000 2.468 228 Y HA 0.477 5.026 4.550 -0.000 0.000 0.342 228 Y C 0.895 176.499 175.900 -0.494 0.000 1.021 228 Y CA -0.898 56.774 58.100 -0.714 0.000 1.079 228 Y CB 1.712 39.378 38.460 -1.322 0.000 1.226 228 Y HN 0.566 nan 8.280 nan 0.000 0.460 229 T N 2.922 117.439 114.554 -0.061 0.000 2.834 229 T HA 0.122 4.472 4.350 0.000 0.000 0.298 229 T C 0.297 175.124 174.700 0.211 0.000 0.966 229 T CA -0.488 61.664 62.100 0.087 0.000 1.141 229 T CB 0.074 68.982 68.868 0.068 0.000 0.905 229 T HN 0.384 nan 8.240 nan 0.000 0.535 230 R N 3.621 124.322 120.500 0.336 0.000 2.429 230 R HA 0.172 4.512 4.340 0.000 0.000 0.302 230 R C 0.995 177.536 176.300 0.401 0.000 1.268 230 R CA -0.230 56.124 56.100 0.423 0.000 1.090 230 R CB -0.195 30.284 30.300 0.298 0.000 1.102 230 R HN 0.543 nan 8.270 nan 0.000 0.522 231 V N 2.291 122.428 119.914 0.372 0.000 2.469 231 V HA -0.304 3.816 4.120 0.000 0.000 0.251 231 V C 2.346 178.632 176.094 0.318 0.000 1.064 231 V CA 2.239 64.766 62.300 0.378 0.000 1.066 231 V CB -0.436 31.552 31.823 0.276 0.000 0.667 231 V HN 0.860 nan 8.190 nan 0.000 0.461 232 S N 0.010 115.816 115.700 0.177 0.000 2.423 232 S HA -0.322 4.148 4.470 0.000 0.000 0.238 232 S C 1.791 176.442 174.600 0.085 0.000 1.028 232 S CA 1.555 59.809 58.200 0.089 0.000 1.000 232 S CB -0.472 62.720 63.200 -0.013 0.000 0.797 232 S HN 0.659 nan 8.310 nan 0.000 0.487 233 Q N -0.283 119.552 119.800 0.059 0.000 2.369 233 Q HA 0.059 4.399 4.340 0.000 0.000 0.206 233 Q C 0.582 176.527 176.000 -0.093 0.000 0.963 233 Q CA 1.003 56.745 55.803 -0.102 0.000 0.894 233 Q CB -0.294 28.252 28.738 -0.320 0.000 0.965 233 Q HN 0.902 nan 8.270 nan 0.000 0.475 234 Y N -1.161 119.320 120.300 0.302 0.000 2.557 234 Y HA 0.237 4.787 4.550 0.000 0.000 0.247 234 Y C 1.726 177.855 175.900 0.382 0.000 1.164 234 Y CA -0.383 57.951 58.100 0.390 0.000 1.218 234 Y CB 0.278 38.880 38.460 0.236 0.000 1.210 234 Y HN -0.052 nan 8.280 nan 0.000 0.529 235 I N 0.192 120.975 120.570 0.356 0.000 2.179 235 I HA -0.275 3.895 4.170 0.000 0.000 0.242 235 I C 2.497 178.740 176.117 0.210 0.000 1.088 235 I CA 1.706 63.153 61.300 0.246 0.000 1.357 235 I CB -0.160 37.941 38.000 0.167 0.000 1.051 235 I HN 0.278 nan 8.210 nan 0.000 0.409 236 E N 0.323 120.646 120.200 0.205 0.000 2.077 236 E HA -0.287 4.063 4.350 0.000 0.000 0.193 236 E C 2.105 178.824 176.600 0.199 0.000 0.989 236 E CA 1.522 58.014 56.400 0.153 0.000 0.800 236 E CB -0.177 29.592 29.700 0.116 0.000 0.746 236 E HN 0.535 nan 8.360 nan 0.000 0.452 237 W N 0.998 122.397 121.300 0.165 0.000 2.374 237 W HA -0.145 4.515 4.660 -0.000 0.000 0.288 237 W C 1.724 178.310 176.519 0.110 0.000 1.218 237 W CA 1.283 58.754 57.345 0.209 0.000 1.245 237 W CB -0.112 29.653 29.460 0.508 0.000 1.126 237 W HN 0.045 nan 8.180 nan 0.000 0.545 238 L N -0.330 120.992 121.223 0.166 0.000 2.102 238 L HA -0.124 4.216 4.340 0.000 0.000 0.202 238 L C 2.650 179.365 176.870 -0.259 0.000 1.076 238 L CA 1.168 55.936 54.840 -0.120 0.000 0.761 238 L CB -1.149 40.951 42.059 0.068 0.000 0.921 238 L HN -0.075 nan 8.230 nan 0.000 0.444 239 Q N 0.349 120.080 119.800 -0.114 0.000 2.077 239 Q HA -0.302 4.038 4.340 0.000 0.000 0.206 239 Q C 2.213 178.107 176.000 -0.176 0.000 0.989 239 Q CA 2.043 57.768 55.803 -0.129 0.000 0.853 239 Q CB -0.160 28.556 28.738 -0.037 0.000 0.907 239 Q HN 0.327 nan 8.270 nan 0.000 0.418 240 K N 0.769 121.072 120.400 -0.160 0.000 2.057 240 K HA -0.158 4.162 4.320 0.000 0.000 0.207 240 K C 1.860 178.309 176.600 -0.250 0.000 1.049 240 K CA 1.119 57.306 56.287 -0.166 0.000 0.931 240 K CB -0.069 32.353 32.500 -0.130 0.000 0.714 240 K HN 0.166 nan 8.250 nan 0.000 0.440 241 L N 0.404 121.380 121.223 -0.412 0.000 2.291 241 L HA -0.032 4.308 4.340 0.000 0.000 0.214 241 L C 2.363 178.915 176.870 -0.529 0.000 1.120 241 L CA 0.538 55.087 54.840 -0.484 0.000 0.799 241 L CB -0.097 41.526 42.059 -0.727 0.000 0.925 241 L HN 0.301 nan 8.230 nan 0.000 0.446 242 M N -1.029 118.176 119.600 -0.659 0.000 2.476 242 M HA -0.094 4.386 4.480 0.000 0.000 0.262 242 M C 1.857 178.105 176.300 -0.087 0.000 1.079 242 M CA 1.298 56.125 55.300 -0.787 0.000 1.104 242 M CB -0.048 31.996 32.600 -0.927 0.000 1.409 242 M HN 0.158 nan 8.290 nan 0.000 0.467 243 R N -0.264 120.183 120.500 -0.089 0.000 2.300 243 R HA 0.090 4.430 4.340 0.000 0.000 0.199 243 R C 0.980 177.297 176.300 0.029 0.000 0.920 243 R CA 0.058 56.163 56.100 0.009 0.000 1.046 243 R CB 0.045 30.332 30.300 -0.021 0.000 0.984 243 R HN 0.251 nan 8.270 nan 0.000 0.493 244 S N 1.206 116.910 115.700 0.007 0.000 2.562 244 S HA 0.006 4.476 4.470 0.000 0.000 0.281 244 S C 0.086 174.730 174.600 0.075 0.000 1.333 244 S CA -0.657 57.553 58.200 0.018 0.000 1.052 244 S CB 1.260 64.444 63.200 -0.027 0.000 0.884 244 S HN 0.060 nan 8.310 nan 0.000 0.506 245 E N 2.791 123.018 120.200 0.045 0.000 2.384 245 E HA 0.307 4.657 4.350 0.000 0.000 0.266 245 E C -2.209 174.419 176.600 0.047 0.000 1.012 245 E CA -1.355 55.072 56.400 0.044 0.000 0.901 245 E CB 0.096 29.810 29.700 0.023 0.000 0.967 245 E HN 0.530 nan 8.360 nan 0.000 0.435 246 P HA -0.037 nan 4.420 nan 0.000 0.264 246 P C -0.767 176.540 177.300 0.012 0.000 1.179 246 P CA 0.604 63.718 63.100 0.022 0.000 0.763 246 P CB 0.507 32.209 31.700 0.002 0.000 0.806 247 R N 2.821 123.324 120.500 0.005 0.000 2.778 247 R HA 0.479 4.819 4.340 0.000 0.000 0.277 247 R C -2.165 174.124 176.300 -0.019 0.000 0.977 247 R CA -1.820 54.276 56.100 -0.007 0.000 0.950 247 R CB 1.173 31.467 30.300 -0.011 0.000 1.165 247 R HN 0.427 nan 8.270 nan 0.000 0.474 248 P HA 0.200 nan 4.420 nan 0.000 0.271 248 P C -0.134 177.137 177.300 -0.049 0.000 1.216 248 P CA 0.118 63.202 63.100 -0.028 0.000 0.771 248 P CB 0.820 32.507 31.700 -0.023 0.000 0.864 249 G N 0.908 109.674 108.800 -0.057 0.000 2.712 249 G HA2 -0.119 3.841 3.960 0.000 0.000 0.686 249 G HA3 -0.119 3.841 3.960 0.000 0.000 0.686 249 G C 0.322 175.147 174.900 -0.126 0.000 1.321 249 G CA -0.457 44.583 45.100 -0.100 0.000 0.813 249 G HN 0.310 nan 8.290 nan 0.000 0.599 250 V N 1.094 120.889 119.914 -0.198 0.000 2.374 250 V HA 0.197 4.317 4.120 0.000 0.000 0.241 250 V C 1.691 177.575 176.094 -0.349 0.000 1.034 250 V CA 1.755 63.937 62.300 -0.198 0.000 1.037 250 V CB -0.420 31.365 31.823 -0.064 0.000 0.682 250 V HN 0.976 nan 8.190 nan 0.000 0.463 251 L N 1.930 122.736 121.223 -0.694 0.000 2.369 251 L HA 0.442 4.782 4.340 0.000 0.000 0.279 251 L C -0.631 176.047 176.870 -0.320 0.000 1.108 251 L CA 0.252 54.691 54.840 -0.667 0.000 0.852 251 L CB 0.755 42.187 42.059 -1.045 0.000 1.169 251 L HN 0.220 nan 8.230 nan 0.000 0.452 252 L N 5.987 127.104 121.223 -0.176 0.000 2.341 252 L HA 0.555 4.895 4.340 0.000 0.000 0.278 252 L C -0.472 176.399 176.870 0.001 0.000 1.005 252 L CA -0.248 54.548 54.840 -0.073 0.000 0.818 252 L CB 1.476 43.513 42.059 -0.036 0.000 1.259 252 L HN 0.607 nan 8.230 nan 0.000 0.418 253 R N 4.779 125.298 120.500 0.032 0.000 2.666 253 R HA 0.594 4.934 4.340 0.000 0.000 0.275 253 R C -0.279 176.112 176.300 0.151 0.000 1.266 253 R CA -0.500 55.661 56.100 0.101 0.000 1.401 253 R CB 0.817 31.163 30.300 0.076 0.000 1.145 253 R HN 0.808 nan 8.270 nan 0.000 0.581 254 A N 3.479 126.441 122.820 0.237 0.000 2.445 254 A HA 0.308 4.628 4.320 0.000 0.000 0.242 254 A C -2.104 175.733 177.584 0.421 0.000 1.075 254 A CA -1.117 51.091 52.037 0.286 0.000 0.777 254 A CB -0.015 19.118 19.000 0.222 0.000 1.013 254 A HN 0.278 nan 8.150 nan 0.000 0.493 255 P HA 0.377 nan 4.420 nan 0.000 0.278 255 P C -0.961 176.610 177.300 0.451 0.000 1.238 255 P CA 0.044 63.316 63.100 0.288 0.000 0.794 255 P CB 0.406 32.202 31.700 0.160 0.000 0.955 256 F N 3.754 123.735 119.950 0.052 0.000 2.507 256 F HA 0.555 5.083 4.527 0.000 0.000 0.325 256 F C -2.267 173.494 175.800 -0.065 0.000 1.116 256 F CA -2.459 55.487 58.000 -0.090 0.000 0.930 256 F CB 0.950 39.674 39.000 -0.459 0.000 1.146 256 F HN 0.261 nan 8.300 nan 0.000 0.447 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.545 63.100 -0.925 0.000 0.800 257 P CB 0.000 31.252 31.700 -0.747 0.000 0.726