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 1n8p_1_B DATA FIRST_RESID 1 DATA SEQUENCE TLQESDKFAT KAIHAGEHVD VHGSVIEPIS LSTTFKQSSP ANPIGTYEYS DATA SEQUENCE RSQNPNRENL ERAVAALENA QYGLAFSSGS ATTATILQSL PQGSHAVSIG DATA SEQUENCE DVYGGTHRYF TKVANAHGVE TSFTNDLLND LPQLIKENTK LVWIETPTNP DATA SEQUENCE TLKVTDIQKV ADLIKKHAAG QDVILVVDNT FLSPYISNPL NFGADIVVHS DATA SEQUENCE ATKYINGHSD VVLGVLATNN KPLYERLQFL QNAIGAIPSP FDAWLTHRGL DATA SEQUENCE KTLHLRVRQA ALSANKIAEF LAADKENVVA VNYPGLKTHP NYDVVLKQHR DATA SEQUENCE DALGGGMISF RIKGGAEAAS KFASSTRLFT LAESLGGIES LLEVPAVMTH DATA SEQUENCE GGIPKEAREA SGVFDDLVRI SVGIEDTDDL LEDIKQALKQ ATN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.628 174.700 -0.120 0.000 1.109 1 T CA 0.000 61.977 62.100 -0.204 0.000 1.349 1 T CB 0.000 68.551 68.868 -0.528 0.000 0.612 2 L N 2.712 123.861 121.223 -0.123 0.000 2.727 2 L HA 0.434 4.775 4.340 0.000 0.000 0.255 2 L C -0.398 176.429 176.870 -0.072 0.000 0.983 2 L CA -0.464 54.333 54.840 -0.071 0.000 0.945 2 L CB 1.230 43.255 42.059 -0.056 0.000 1.242 2 L HN 0.693 nan 8.230 nan 0.000 0.449 3 Q N 2.693 122.461 119.800 -0.054 0.000 2.539 3 Q HA 0.095 4.435 4.340 0.000 0.000 0.268 3 Q C -0.368 175.605 176.000 -0.045 0.000 1.109 3 Q CA 1.040 56.816 55.803 -0.046 0.000 0.968 3 Q CB 0.344 29.065 28.738 -0.029 0.000 1.309 3 Q HN 0.547 nan 8.270 nan 0.000 0.497 4 E N -0.167 120.008 120.200 -0.041 0.000 4.172 4 E HA 0.145 4.496 4.350 0.000 0.000 0.197 4 E C -1.137 175.444 176.600 -0.032 0.000 1.088 4 E CA -0.156 56.222 56.400 -0.037 0.000 1.461 4 E CB 0.605 30.284 29.700 -0.036 0.000 1.180 4 E HN 0.581 nan 8.360 nan 0.000 0.419 5 S N 0.969 116.648 115.700 -0.034 0.000 3.909 5 S HA -0.113 4.358 4.470 0.000 0.000 0.326 5 S C 0.110 174.699 174.600 -0.019 0.000 1.083 5 S CA 0.635 58.818 58.200 -0.029 0.000 0.939 5 S CB -0.972 62.213 63.200 -0.026 0.000 0.886 5 S HN 0.499 nan 8.310 nan 0.000 0.496 6 D N 1.113 121.501 120.400 -0.020 0.000 2.376 6 D HA 0.264 4.905 4.640 0.000 0.000 0.268 6 D C 0.890 177.192 176.300 0.004 0.000 1.252 6 D CA -0.192 53.803 54.000 -0.008 0.000 1.041 6 D CB 0.389 41.185 40.800 -0.007 0.000 1.109 6 D HN 0.023 nan 8.370 nan 0.000 0.552 7 K N 0.005 120.417 120.400 0.021 0.000 2.127 7 K HA 0.122 4.443 4.320 0.000 0.000 0.240 7 K C 1.009 177.648 176.600 0.064 0.000 1.024 7 K CA -0.557 55.764 56.287 0.057 0.000 0.918 7 K CB 0.246 32.788 32.500 0.069 0.000 1.108 7 K HN 0.333 nan 8.250 nan 0.000 0.485 8 F N 1.634 121.580 119.950 -0.007 0.000 2.065 8 F HA -0.313 4.215 4.527 0.000 0.000 0.298 8 F C 1.980 177.699 175.800 -0.135 0.000 1.112 8 F CA 2.388 60.383 58.000 -0.009 0.000 1.212 8 F CB -0.119 38.945 39.000 0.106 0.000 0.975 8 F HN 0.653 nan 8.300 nan 0.000 0.476 9 A N -0.563 122.305 122.820 0.079 0.000 1.917 9 A HA -0.250 4.071 4.320 0.000 0.000 0.219 9 A C 2.148 179.591 177.584 -0.234 0.000 1.182 9 A CA 2.513 54.279 52.037 -0.451 0.000 0.633 9 A CB -1.502 17.228 19.000 -0.451 0.000 0.819 9 A HN 0.478 nan 8.150 nan 0.000 0.448 10 T N -0.402 114.107 114.554 -0.075 0.000 2.821 10 T HA -0.101 4.249 4.350 0.000 0.000 0.267 10 T C 1.929 176.636 174.700 0.012 0.000 1.046 10 T CA 1.646 63.765 62.100 0.031 0.000 1.139 10 T CB -0.158 68.749 68.868 0.065 0.000 0.871 10 T HN 0.550 nan 8.240 nan 0.000 0.454 11 K N 1.134 121.475 120.400 -0.100 0.000 2.025 11 K HA 0.062 4.382 4.320 0.000 0.000 0.207 11 K C 2.652 179.146 176.600 -0.177 0.000 1.049 11 K CA 1.125 57.324 56.287 -0.147 0.000 0.933 11 K CB -0.292 32.049 32.500 -0.265 0.000 0.714 11 K HN 0.251 nan 8.250 nan 0.000 0.438 12 A N 1.239 123.903 122.820 -0.260 0.000 2.032 12 A HA -0.162 4.158 4.320 0.000 0.000 0.221 12 A C 1.900 179.431 177.584 -0.089 0.000 1.165 12 A CA 1.337 53.291 52.037 -0.137 0.000 0.645 12 A CB -0.354 18.673 19.000 0.044 0.000 0.807 12 A HN 0.143 nan 8.150 nan 0.000 0.453 13 I N -1.746 118.725 120.570 -0.164 0.000 3.035 13 I HA 0.023 4.193 4.170 0.000 0.000 0.271 13 I C 1.501 177.306 176.117 -0.520 0.000 1.190 13 I CA 1.012 62.094 61.300 -0.363 0.000 1.472 13 I CB -0.975 36.715 38.000 -0.516 0.000 1.116 13 I HN 0.420 nan 8.210 nan 0.000 0.443 14 H N -0.065 118.987 119.070 -0.029 0.000 2.986 14 H HA 0.409 4.965 4.556 0.000 0.000 0.267 14 H C 0.867 176.193 175.328 -0.003 0.000 1.072 14 H CA 0.041 56.081 56.048 -0.013 0.000 1.202 14 H CB 0.718 30.469 29.762 -0.018 0.000 1.535 14 H HN 0.088 nan 8.280 nan 0.000 0.522 15 A N 0.775 123.633 122.820 0.063 0.000 2.462 15 A HA 0.423 4.744 4.320 0.000 0.000 0.243 15 A C 1.356 178.993 177.584 0.088 0.000 1.076 15 A CA 0.730 52.786 52.037 0.032 0.000 0.773 15 A CB -0.322 18.653 19.000 -0.042 0.000 1.010 15 A HN 0.529 nan 8.150 nan 0.000 0.493 16 G N 0.896 109.737 108.800 0.068 0.000 2.246 16 G HA2 -0.213 3.747 3.960 0.000 0.000 0.273 16 G HA3 -0.213 3.747 3.960 0.000 0.000 0.273 16 G C 0.088 175.110 174.900 0.202 0.000 1.055 16 G CA 0.474 45.638 45.100 0.108 0.000 0.851 16 G HN 1.082 nan 8.290 nan 0.000 0.500 17 E N 0.493 120.787 120.200 0.156 0.000 2.404 17 E HA 0.273 4.623 4.350 0.000 0.000 0.261 17 E C 0.997 177.722 176.600 0.208 0.000 1.074 17 E CA -0.418 56.095 56.400 0.188 0.000 0.917 17 E CB 0.349 30.126 29.700 0.127 0.000 0.965 17 E HN 0.645 nan 8.360 nan 0.000 0.433 18 H N 0.597 119.722 119.070 0.092 0.000 2.570 18 H HA 0.518 5.074 4.556 0.000 0.000 0.342 18 H C -0.909 174.467 175.328 0.080 0.000 1.245 18 H CA -0.880 55.224 56.048 0.094 0.000 1.318 18 H CB 0.744 30.567 29.762 0.101 0.000 1.694 18 H HN 0.151 nan 8.280 nan 0.000 0.592 19 V N 1.388 121.235 119.914 -0.111 0.000 2.604 19 V HA 0.304 4.424 4.120 0.000 0.000 0.305 19 V C -0.680 175.387 176.094 -0.045 0.000 1.043 19 V CA -0.518 61.699 62.300 -0.138 0.000 0.888 19 V CB 1.419 33.241 31.823 -0.003 0.000 0.995 19 V HN 0.958 nan 8.190 nan 0.000 0.429 20 D N 2.675 123.043 120.400 -0.053 0.000 2.878 20 D HA 0.239 4.880 4.640 0.000 0.000 0.211 20 D C 0.072 176.448 176.300 0.127 0.000 1.271 20 D CA -0.436 53.629 54.000 0.108 0.000 0.845 20 D CB 2.508 43.418 40.800 0.183 0.000 1.679 20 D HN 0.135 nan 8.370 nan 0.000 0.536 21 V N 3.111 123.143 119.914 0.196 0.000 2.809 21 V HA -0.142 3.978 4.120 0.000 0.000 0.256 21 V C 1.146 177.255 176.094 0.026 0.000 1.080 21 V CA 1.497 63.839 62.300 0.070 0.000 1.102 21 V CB -0.656 31.154 31.823 -0.023 0.000 0.705 21 V HN 0.569 nan 8.190 nan 0.000 0.475 22 H N 0.162 119.250 119.070 0.031 0.000 2.547 22 H HA 0.335 4.892 4.556 0.000 0.000 0.266 22 H C 1.724 177.073 175.328 0.034 0.000 0.988 22 H CA 0.080 56.148 56.048 0.032 0.000 1.147 22 H CB -0.655 29.130 29.762 0.040 0.000 1.365 22 H HN 0.395 nan 8.280 nan 0.000 0.589 23 G N 1.541 110.428 108.800 0.145 0.000 2.323 23 G HA2 -0.324 3.637 3.960 0.000 0.000 0.292 23 G HA3 -0.324 3.637 3.960 0.000 0.000 0.292 23 G C 0.291 175.259 174.900 0.113 0.000 1.040 23 G CA 0.415 45.567 45.100 0.086 0.000 0.942 23 G HN 0.637 nan 8.290 nan 0.000 0.506 24 S N -1.511 114.292 115.700 0.172 0.000 2.549 24 S HA 0.469 4.940 4.470 0.000 0.000 0.279 24 S C 1.408 176.154 174.600 0.244 0.000 1.321 24 S CA -0.209 58.106 58.200 0.192 0.000 1.054 24 S CB 2.240 65.561 63.200 0.203 0.000 0.899 24 S HN 0.676 nan 8.310 nan 0.000 0.497 25 V N 2.258 122.273 119.914 0.168 0.000 2.719 25 V HA 0.056 4.176 4.120 0.000 0.000 0.252 25 V C 0.675 176.877 176.094 0.179 0.000 1.065 25 V CA 0.821 63.222 62.300 0.168 0.000 1.086 25 V CB -0.585 31.297 31.823 0.097 0.000 0.700 25 V HN 0.757 nan 8.190 nan 0.000 0.467 26 I N 0.758 121.391 120.570 0.105 0.000 2.377 26 I HA 0.303 4.473 4.170 0.000 0.000 0.293 26 I C 0.390 176.387 176.117 -0.200 0.000 0.987 26 I CA -0.721 60.576 61.300 -0.004 0.000 1.185 26 I CB 1.232 39.258 38.000 0.044 0.000 1.341 26 I HN 0.278 nan 8.210 nan 0.000 0.455 27 E N 8.229 128.124 120.200 -0.510 0.000 2.376 27 E HA 0.151 4.501 4.350 0.000 0.000 0.266 27 E C -2.174 174.324 176.600 -0.170 0.000 1.009 27 E CA -1.223 54.693 56.400 -0.805 0.000 0.902 27 E CB 0.816 30.206 29.700 -0.516 0.000 0.972 27 E HN 0.289 nan 8.360 nan 0.000 0.439 28 P HA 0.145 nan 4.420 nan 0.000 0.276 28 P C -0.364 176.788 177.300 -0.247 0.000 1.244 28 P CA -0.140 62.849 63.100 -0.185 0.000 0.801 28 P CB 0.744 32.369 31.700 -0.125 0.000 1.006 29 I N 1.012 121.341 120.570 -0.402 0.000 2.337 29 I HA 0.112 4.282 4.170 0.000 0.000 0.291 29 I C 0.374 176.387 176.117 -0.173 0.000 1.046 29 I CA 0.090 61.170 61.300 -0.367 0.000 1.324 29 I CB 0.255 37.971 38.000 -0.472 0.000 1.409 29 I HN 0.141 nan 8.210 nan 0.000 0.494 30 S N 7.249 122.892 115.700 -0.095 0.000 2.448 30 S HA 0.441 4.911 4.470 0.000 0.000 0.320 30 S C 0.865 175.434 174.600 -0.052 0.000 1.071 30 S CA -0.652 57.511 58.200 -0.061 0.000 1.113 30 S CB 1.358 64.541 63.200 -0.029 0.000 0.972 30 S HN 0.517 nan 8.310 nan 0.000 0.465 31 L N 1.717 122.897 121.223 -0.072 0.000 2.515 31 L HA 0.134 4.474 4.340 0.000 0.000 0.223 31 L C 1.223 178.017 176.870 -0.128 0.000 1.079 31 L CA -0.074 54.719 54.840 -0.078 0.000 0.857 31 L CB -0.253 41.760 42.059 -0.076 0.000 1.050 31 L HN 0.701 nan 8.230 nan 0.000 0.476 32 S N -0.459 115.143 115.700 -0.163 0.000 2.715 32 S HA -0.125 4.346 4.470 0.000 0.000 0.318 32 S C 1.091 175.454 174.600 -0.396 0.000 1.242 32 S CA 0.248 58.279 58.200 -0.282 0.000 1.044 32 S CB 0.839 63.819 63.200 -0.367 0.000 0.760 32 S HN 0.142 nan 8.310 nan 0.000 0.501 33 T N 2.989 117.327 114.554 -0.360 0.000 2.851 33 T HA 0.101 4.451 4.350 0.000 0.000 0.262 33 T C 0.923 175.348 174.700 -0.458 0.000 1.043 33 T CA 1.447 63.325 62.100 -0.370 0.000 1.140 33 T CB -0.300 68.453 68.868 -0.192 0.000 0.872 33 T HN 0.972 nan 8.240 nan 0.000 0.446 34 T N -0.346 113.922 114.554 -0.476 0.000 2.888 34 T HA 0.725 5.075 4.350 0.000 0.000 0.288 34 T C -1.165 173.034 174.700 -0.835 0.000 1.063 34 T CA -0.868 60.978 62.100 -0.423 0.000 1.010 34 T CB 1.470 70.309 68.868 -0.049 0.000 1.214 34 T HN 0.031 nan 8.240 nan 0.000 0.533 35 F N -0.008 120.000 119.950 0.097 0.000 2.576 35 F HA 0.555 5.082 4.527 0.000 0.000 0.313 35 F C 0.480 176.326 175.800 0.077 0.000 1.078 35 F CA -1.336 56.716 58.000 0.086 0.000 0.921 35 F CB 1.941 41.014 39.000 0.122 0.000 1.232 35 F HN 0.353 nan 8.300 nan 0.000 0.459 36 K N 1.610 122.141 120.400 0.218 0.000 2.276 36 K HA 0.294 4.614 4.320 0.000 0.000 0.259 36 K C -0.609 176.078 176.600 0.145 0.000 1.001 36 K CA -0.448 55.923 56.287 0.140 0.000 0.927 36 K CB 0.515 33.077 32.500 0.104 0.000 0.969 36 K HN 0.614 nan 8.250 nan 0.000 0.490 37 Q N 0.046 119.907 119.800 0.101 0.000 2.377 37 Q HA 0.155 4.495 4.340 0.000 0.000 0.271 37 Q C 0.565 176.601 176.000 0.060 0.000 1.077 37 Q CA -0.523 55.330 55.803 0.084 0.000 0.820 37 Q CB 2.096 30.880 28.738 0.077 0.000 1.347 37 Q HN 0.778 nan 8.270 nan 0.000 0.444 38 S N 0.440 116.169 115.700 0.049 0.000 2.335 38 S HA -0.018 4.453 4.470 0.000 0.000 0.217 38 S C 0.980 175.599 174.600 0.031 0.000 1.032 38 S CA 0.522 58.744 58.200 0.037 0.000 0.985 38 S CB 0.097 63.315 63.200 0.030 0.000 0.896 38 S HN 0.459 nan 8.310 nan 0.000 0.445 39 S N 0.672 116.390 115.700 0.030 0.000 2.568 39 S HA 0.570 5.041 4.470 0.000 0.000 0.293 39 S C -2.446 172.171 174.600 0.028 0.000 1.089 39 S CA -1.742 56.473 58.200 0.025 0.000 0.945 39 S CB 1.381 64.593 63.200 0.019 0.000 1.077 39 S HN -0.048 nan 8.310 nan 0.000 0.485 40 P HA -0.179 nan 4.420 nan 0.000 0.218 40 P C 1.310 178.625 177.300 0.025 0.000 1.154 40 P CA 2.151 65.266 63.100 0.024 0.000 0.872 40 P CB 0.003 31.713 31.700 0.018 0.000 0.790 41 A N -1.249 121.584 122.820 0.021 0.000 1.841 41 A HA -0.137 4.183 4.320 0.000 0.000 0.216 41 A C 1.013 178.612 177.584 0.026 0.000 1.199 41 A CA 1.589 53.638 52.037 0.020 0.000 0.621 41 A CB -0.709 18.301 19.000 0.016 0.000 0.835 41 A HN 0.211 nan 8.150 nan 0.000 0.445 42 N N -1.171 117.545 118.700 0.027 0.000 2.264 42 N HA 0.425 5.165 4.740 0.000 0.000 0.288 42 N C -3.170 172.363 175.510 0.038 0.000 1.094 42 N CA -1.454 51.614 53.050 0.030 0.000 0.817 42 N CB 1.256 39.752 38.487 0.016 0.000 1.604 42 N HN -0.091 nan 8.380 nan 0.000 0.473 43 P HA -0.094 nan 4.420 nan 0.000 0.272 43 P C 0.595 177.926 177.300 0.052 0.000 1.210 43 P CA 0.333 63.474 63.100 0.070 0.000 0.789 43 P CB 0.459 32.199 31.700 0.067 0.000 0.849 44 I N 0.077 120.691 120.570 0.074 0.000 3.838 44 I HA 0.554 4.724 4.170 0.000 0.000 0.320 44 I C 0.896 177.046 176.117 0.056 0.000 1.429 44 I CA 0.606 61.943 61.300 0.061 0.000 1.223 44 I CB -1.039 37.007 38.000 0.076 0.000 1.147 44 I HN 0.500 nan 8.210 nan 0.000 0.410 45 G N -1.277 107.540 108.800 0.028 0.000 2.046 45 G HA2 0.289 4.249 3.960 0.000 0.000 0.245 45 G HA3 0.289 4.249 3.960 0.000 0.000 0.245 45 G C 0.253 175.100 174.900 -0.088 0.000 1.723 45 G CA 0.117 45.215 45.100 -0.002 0.000 0.909 45 G HN 0.421 nan 8.290 nan 0.000 0.737 46 T N 0.594 115.039 114.554 -0.182 0.000 3.543 46 T HA -0.283 4.068 4.350 0.000 0.000 0.235 46 T C 0.721 175.065 174.700 -0.594 0.000 1.049 46 T CA 2.366 64.236 62.100 -0.384 0.000 1.260 46 T CB -0.574 67.987 68.868 -0.512 0.000 0.683 46 T HN 0.491 nan 8.240 nan 0.000 0.593 47 Y N -0.088 119.999 120.300 -0.356 0.000 2.446 47 Y HA 0.469 5.019 4.550 0.000 0.000 0.338 47 Y C 1.256 176.956 175.900 -0.335 0.000 1.055 47 Y CA -1.137 56.622 58.100 -0.569 0.000 1.101 47 Y CB 1.442 39.077 38.460 -1.374 0.000 1.221 47 Y HN 0.114 nan 8.280 nan 0.000 0.460 48 E N 0.372 120.686 120.200 0.190 0.000 2.475 48 E HA 0.109 4.460 4.350 0.000 0.000 0.205 48 E C -0.982 176.041 176.600 0.704 0.000 0.822 48 E CA 0.040 56.702 56.400 0.435 0.000 1.240 48 E CB 0.825 30.670 29.700 0.241 0.000 1.222 48 E HN 0.461 nan 8.360 nan 0.000 0.581 49 Y N 0.923 121.487 120.300 0.440 0.000 2.401 49 Y HA 0.319 4.869 4.550 0.001 0.000 0.330 49 Y C 0.888 176.988 175.900 0.334 0.000 1.071 49 Y CA -1.000 57.291 58.100 0.319 0.000 1.049 49 Y CB 2.151 40.705 38.460 0.156 0.000 1.239 49 Y HN 0.004 nan 8.280 nan 0.000 0.437 50 S N 3.955 119.544 115.700 -0.184 0.000 2.381 50 S HA -0.287 4.183 4.470 0.000 0.000 0.230 50 S C 2.166 176.694 174.600 -0.120 0.000 1.052 50 S CA 2.536 60.654 58.200 -0.137 0.000 1.068 50 S CB -0.210 62.810 63.200 -0.301 0.000 0.918 50 S HN 0.845 nan 8.310 nan 0.000 0.448 51 R N -0.036 120.316 120.500 -0.247 0.000 2.115 51 R HA 0.008 4.349 4.340 0.000 0.000 0.230 51 R C 2.523 178.873 176.300 0.084 0.000 1.111 51 R CA 1.658 57.744 56.100 -0.024 0.000 0.976 51 R CB -0.637 29.704 30.300 0.069 0.000 0.870 51 R HN 0.442 nan 8.270 nan 0.000 0.445 52 S N -0.938 114.867 115.700 0.175 0.000 2.387 52 S HA -0.105 4.365 4.470 0.000 0.000 0.226 52 S C 0.059 174.739 174.600 0.133 0.000 1.026 52 S CA 1.042 59.343 58.200 0.167 0.000 0.972 52 S CB 0.100 63.439 63.200 0.231 0.000 0.814 52 S HN 0.458 nan 8.310 nan 0.000 0.477 53 Q N 0.578 120.477 119.800 0.166 0.000 2.766 53 Q HA 0.269 4.609 4.340 0.000 0.000 0.240 53 Q C -1.973 174.176 176.000 0.249 0.000 0.993 53 Q CA -0.549 55.371 55.803 0.194 0.000 1.006 53 Q CB 0.568 29.434 28.738 0.214 0.000 1.804 53 Q HN 0.509 nan 8.270 nan 0.000 0.464 54 N N 3.098 121.868 118.700 0.117 0.000 2.357 54 N HA 0.541 5.281 4.740 0.000 0.000 0.284 54 N C -2.362 173.012 175.510 -0.226 0.000 1.236 54 N CA -1.539 51.420 53.050 -0.151 0.000 0.774 54 N CB 2.411 40.881 38.487 -0.028 0.000 1.534 54 N HN 0.383 nan 8.380 nan 0.000 0.478 55 P HA -0.173 nan 4.420 nan 0.000 0.215 55 P C 0.736 178.039 177.300 0.004 0.000 1.157 55 P CA 1.634 64.614 63.100 -0.200 0.000 0.868 55 P CB 0.170 31.714 31.700 -0.259 0.000 0.788 56 N N -0.372 118.332 118.700 0.007 0.000 2.043 56 N HA -0.175 4.566 4.740 0.000 0.000 0.193 56 N C 2.231 177.772 175.510 0.050 0.000 1.037 56 N CA 0.855 53.955 53.050 0.083 0.000 0.851 56 N CB -0.367 38.183 38.487 0.105 0.000 1.027 56 N HN 0.094 nan 8.380 nan 0.000 0.422 57 R N 1.387 121.900 120.500 0.023 0.000 2.066 57 R HA -0.132 4.208 4.340 0.000 0.000 0.232 57 R C 2.187 178.483 176.300 -0.007 0.000 1.131 57 R CA 1.287 57.385 56.100 -0.003 0.000 0.955 57 R CB -0.068 30.227 30.300 -0.007 0.000 0.851 57 R HN 0.308 nan 8.270 nan 0.000 0.432 58 E N 0.254 120.480 120.200 0.043 0.000 2.038 58 E HA -0.239 4.111 4.350 0.000 0.000 0.195 58 E C 1.551 178.166 176.600 0.025 0.000 1.000 58 E CA 1.540 57.981 56.400 0.069 0.000 0.803 58 E CB -0.052 29.747 29.700 0.166 0.000 0.750 58 E HN 0.328 nan 8.360 nan 0.000 0.448 59 N N 0.772 119.495 118.700 0.038 0.000 2.149 59 N HA -0.174 4.566 4.740 0.000 0.000 0.188 59 N C 1.930 177.320 175.510 -0.200 0.000 1.019 59 N CA 1.047 54.106 53.050 0.016 0.000 0.857 59 N CB -0.410 38.161 38.487 0.140 0.000 0.997 59 N HN 0.255 nan 8.380 nan 0.000 0.426 60 L N 1.703 122.753 121.223 -0.289 0.000 2.005 60 L HA -0.058 4.282 4.340 0.000 0.000 0.207 60 L C 1.828 178.529 176.870 -0.283 0.000 1.072 60 L CA 1.695 56.233 54.840 -0.505 0.000 0.744 60 L CB -0.981 40.899 42.059 -0.298 0.000 0.895 60 L HN 0.064 nan 8.230 nan 0.000 0.433 61 E N -0.102 120.011 120.200 -0.145 0.000 2.086 61 E HA -0.296 4.054 4.350 0.000 0.000 0.200 61 E C 2.215 178.765 176.600 -0.083 0.000 1.012 61 E CA 1.994 58.346 56.400 -0.079 0.000 0.812 61 E CB -0.226 29.460 29.700 -0.023 0.000 0.743 61 E HN 0.551 nan 8.360 nan 0.000 0.453 62 R N 0.568 121.018 120.500 -0.084 0.000 2.070 62 R HA -0.115 4.225 4.340 0.000 0.000 0.233 62 R C 2.517 178.755 176.300 -0.103 0.000 1.137 62 R CA 1.161 57.210 56.100 -0.085 0.000 0.945 62 R CB -0.540 29.728 30.300 -0.054 0.000 0.845 62 R HN 0.130 nan 8.270 nan 0.000 0.430 63 A N 1.011 123.750 122.820 -0.135 0.000 1.884 63 A HA -0.209 4.112 4.320 0.000 0.000 0.219 63 A C 2.444 179.953 177.584 -0.125 0.000 1.197 63 A CA 2.133 54.093 52.037 -0.128 0.000 0.637 63 A CB -0.961 17.905 19.000 -0.223 0.000 0.827 63 A HN 0.154 nan 8.150 nan 0.000 0.450 64 V N -0.333 119.502 119.914 -0.133 0.000 2.343 64 V HA -0.250 3.871 4.120 0.000 0.000 0.247 64 V C 3.058 179.116 176.094 -0.059 0.000 1.051 64 V CA 2.038 64.285 62.300 -0.089 0.000 1.036 64 V CB -1.323 30.459 31.823 -0.068 0.000 0.654 64 V HN 0.679 nan 8.190 nan 0.000 0.451 65 A N 0.075 122.858 122.820 -0.062 0.000 1.865 65 A HA -0.180 4.140 4.320 0.000 0.000 0.217 65 A C 2.466 180.003 177.584 -0.078 0.000 1.191 65 A CA 2.366 54.368 52.037 -0.058 0.000 0.623 65 A CB -0.970 17.974 19.000 -0.095 0.000 0.826 65 A HN 0.583 nan 8.150 nan 0.000 0.444 66 A N -0.105 122.652 122.820 -0.105 0.000 1.873 66 A HA -0.139 4.181 4.320 0.000 0.000 0.218 66 A C 2.119 179.613 177.584 -0.150 0.000 1.193 66 A CA 1.696 53.659 52.037 -0.123 0.000 0.629 66 A CB -0.835 18.089 19.000 -0.127 0.000 0.826 66 A HN 0.508 nan 8.150 nan 0.000 0.447 67 L N -1.123 119.984 121.223 -0.195 0.000 2.349 67 L HA -0.132 4.208 4.340 0.000 0.000 0.220 67 L C 2.126 178.975 176.870 -0.035 0.000 1.130 67 L CA 1.426 56.098 54.840 -0.280 0.000 0.791 67 L CB -0.335 41.563 42.059 -0.269 0.000 0.918 67 L HN 0.421 nan 8.230 nan 0.000 0.444 68 E N 0.134 120.332 120.200 -0.004 0.000 2.476 68 E HA -0.018 4.332 4.350 0.000 0.000 0.196 68 E C 0.197 176.819 176.600 0.038 0.000 1.029 68 E CA -0.262 56.178 56.400 0.067 0.000 0.896 68 E CB -0.047 29.705 29.700 0.088 0.000 1.012 68 E HN 0.257 nan 8.360 nan 0.000 0.475 69 N N 0.093 118.789 118.700 -0.006 0.000 2.642 69 N HA -0.254 4.487 4.740 0.000 0.000 0.269 69 N C -1.598 173.896 175.510 -0.028 0.000 1.073 69 N CA 0.910 53.946 53.050 -0.023 0.000 0.748 69 N CB -1.013 37.473 38.487 -0.001 0.000 0.894 69 N HN 0.262 nan 8.380 nan 0.000 0.548 70 A N 0.843 123.632 122.820 -0.052 0.000 2.609 70 A HA 0.621 4.941 4.320 0.000 0.000 0.291 70 A C 0.414 177.912 177.584 -0.144 0.000 1.096 70 A CA -0.586 51.416 52.037 -0.058 0.000 0.684 70 A CB 1.117 20.112 19.000 -0.008 0.000 1.282 70 A HN 0.202 nan 8.150 nan 0.000 0.412 71 Q N -0.751 118.921 119.800 -0.213 0.000 2.302 71 Q HA 0.123 4.464 4.340 0.000 0.000 0.202 71 Q C -0.758 174.720 176.000 -0.870 0.000 0.936 71 Q CA 1.457 56.923 55.803 -0.561 0.000 0.886 71 Q CB 0.024 28.330 28.738 -0.719 0.000 0.986 71 Q HN 0.672 nan 8.270 nan 0.000 0.487 72 Y N -1.436 118.711 120.300 -0.254 0.000 2.545 72 Y HA 0.682 5.232 4.550 0.001 0.000 0.348 72 Y C 0.431 176.214 175.900 -0.195 0.000 1.002 72 Y CA -1.129 56.718 58.100 -0.421 0.000 1.039 72 Y CB 2.118 40.037 38.460 -0.901 0.000 1.271 72 Y HN -0.130 nan 8.280 nan 0.000 0.467 73 G N 1.353 110.170 108.800 0.028 0.000 2.696 73 G HA2 0.758 4.719 3.960 0.000 0.000 0.295 73 G HA3 0.758 4.719 3.960 0.000 0.000 0.295 73 G C -2.220 172.781 174.900 0.168 0.000 1.398 73 G CA -0.907 44.252 45.100 0.099 0.000 0.920 73 G HN 0.523 nan 8.290 nan 0.000 0.492 74 L N 0.499 121.793 121.223 0.119 0.000 2.493 74 L HA 0.710 5.051 4.340 0.000 0.000 0.265 74 L C 0.007 176.707 176.870 -0.284 0.000 0.954 74 L CA -0.972 53.835 54.840 -0.056 0.000 0.844 74 L CB 2.315 44.401 42.059 0.046 0.000 1.302 74 L HN 0.769 nan 8.230 nan 0.000 0.405 75 A N 2.707 125.248 122.820 -0.464 0.000 2.324 75 A HA 0.949 5.269 4.320 0.000 0.000 0.330 75 A C -1.221 175.935 177.584 -0.712 0.000 1.165 75 A CA -0.219 51.594 52.037 -0.373 0.000 0.813 75 A CB 0.825 19.730 19.000 -0.158 0.000 1.197 75 A HN 0.517 nan 8.150 nan 0.000 0.484 76 F N -0.101 119.893 119.950 0.073 0.000 2.764 76 F HA 0.399 4.927 4.527 0.001 0.000 0.347 76 F C 1.618 177.458 175.800 0.067 0.000 1.151 76 F CA -0.324 57.716 58.000 0.067 0.000 1.021 76 F CB 1.397 40.438 39.000 0.068 0.000 1.438 76 F HN 0.474 nan 8.300 nan 0.000 0.516 77 S N -0.500 115.366 115.700 0.278 0.000 2.423 77 S HA 0.011 4.481 4.470 0.000 0.000 0.231 77 S C 0.262 174.960 174.600 0.164 0.000 1.014 77 S CA 0.963 59.268 58.200 0.174 0.000 0.965 77 S CB -0.482 62.803 63.200 0.141 0.000 0.785 77 S HN 0.625 nan 8.310 nan 0.000 0.495 78 S N -1.554 114.260 115.700 0.190 0.000 2.636 78 S HA 0.613 5.084 4.470 0.000 0.000 0.266 78 S C 0.884 175.579 174.600 0.159 0.000 1.147 78 S CA -0.455 57.837 58.200 0.154 0.000 0.815 78 S CB 0.808 64.078 63.200 0.117 0.000 1.119 78 S HN 0.126 nan 8.310 nan 0.000 0.470 79 G N 1.386 110.266 108.800 0.133 0.000 2.459 79 G HA2 -0.143 3.817 3.960 0.000 0.000 0.217 79 G HA3 -0.143 3.817 3.960 0.000 0.000 0.217 79 G C 1.378 176.339 174.900 0.102 0.000 1.183 79 G CA 1.325 46.502 45.100 0.127 0.000 0.776 79 G HN 0.815 nan 8.290 nan 0.000 0.552 80 S N 0.974 116.721 115.700 0.078 0.000 2.380 80 S HA -0.143 4.327 4.470 0.000 0.000 0.229 80 S C 2.651 177.254 174.600 0.005 0.000 1.043 80 S CA 1.467 59.696 58.200 0.048 0.000 1.038 80 S CB -0.403 62.832 63.200 0.058 0.000 0.872 80 S HN 0.632 nan 8.310 nan 0.000 0.456 81 A N 0.447 123.274 122.820 0.012 0.000 2.168 81 A HA 0.011 4.331 4.320 0.000 0.000 0.215 81 A C 2.132 179.558 177.584 -0.263 0.000 1.152 81 A CA 1.417 53.415 52.037 -0.066 0.000 0.716 81 A CB -0.652 18.361 19.000 0.023 0.000 0.794 81 A HN 0.484 nan 8.150 nan 0.000 0.465 82 T N -0.758 113.699 114.554 -0.161 0.000 2.937 82 T HA -0.059 4.291 4.350 0.000 0.000 0.260 82 T C 1.943 176.555 174.700 -0.145 0.000 1.051 82 T CA 1.739 63.679 62.100 -0.266 0.000 1.141 82 T CB -0.237 68.701 68.868 0.116 0.000 0.879 82 T HN 0.472 nan 8.240 nan 0.000 0.459 83 T N 1.902 116.445 114.554 -0.019 0.000 2.857 83 T HA 0.111 4.462 4.350 0.000 0.000 0.266 83 T C 2.397 176.997 174.700 -0.165 0.000 1.048 83 T CA 0.962 63.053 62.100 -0.014 0.000 1.139 83 T CB -0.385 68.430 68.868 -0.088 0.000 0.874 83 T HN 0.399 nan 8.240 nan 0.000 0.455 84 A N 1.559 124.278 122.820 -0.168 0.000 1.832 84 A HA -0.117 4.203 4.320 0.000 0.000 0.214 84 A C 2.537 180.007 177.584 -0.190 0.000 1.200 84 A CA 2.122 54.057 52.037 -0.170 0.000 0.610 84 A CB -1.454 17.470 19.000 -0.126 0.000 0.842 84 A HN 0.421 nan 8.150 nan 0.000 0.444 85 T N 0.668 115.057 114.554 -0.274 0.000 2.680 85 T HA -0.222 4.128 4.350 0.000 0.000 0.268 85 T C 1.747 176.353 174.700 -0.155 0.000 1.033 85 T CA 1.805 63.747 62.100 -0.264 0.000 1.152 85 T CB -0.583 67.961 68.868 -0.539 0.000 0.859 85 T HN 0.415 nan 8.240 nan 0.000 0.452 86 I N 0.397 120.883 120.570 -0.140 0.000 2.110 86 I HA -0.139 4.032 4.170 0.000 0.000 0.236 86 I C 2.362 178.416 176.117 -0.106 0.000 1.068 86 I CA 1.358 62.622 61.300 -0.061 0.000 1.333 86 I CB -0.531 37.498 38.000 0.048 0.000 1.054 86 I HN 0.193 nan 8.210 nan 0.000 0.402 87 L N 0.749 121.856 121.223 -0.194 0.000 2.089 87 L HA -0.264 4.076 4.340 0.000 0.000 0.213 87 L C 2.566 179.343 176.870 -0.155 0.000 1.079 87 L CA 1.632 56.318 54.840 -0.257 0.000 0.758 87 L CB -0.756 41.068 42.059 -0.392 0.000 0.891 87 L HN 0.487 nan 8.230 nan 0.000 0.433 88 Q N -0.200 119.529 119.800 -0.118 0.000 2.466 88 Q HA -0.054 4.287 4.340 0.000 0.000 0.210 88 Q C 1.433 177.411 176.000 -0.038 0.000 0.961 88 Q CA 0.985 56.746 55.803 -0.069 0.000 0.953 88 Q CB -0.003 28.701 28.738 -0.056 0.000 1.011 88 Q HN 0.499 nan 8.270 nan 0.000 0.516 89 S N -0.468 115.207 115.700 -0.043 0.000 2.539 89 S HA 0.283 4.754 4.470 0.000 0.000 0.221 89 S C 0.427 175.010 174.600 -0.027 0.000 0.987 89 S CA -0.667 57.522 58.200 -0.018 0.000 0.929 89 S CB 0.059 63.254 63.200 -0.008 0.000 0.832 89 S HN 0.282 nan 8.310 nan 0.000 0.492 90 L N 3.213 124.410 121.223 -0.043 0.000 2.395 90 L HA 0.442 4.783 4.340 0.000 0.000 0.269 90 L C -2.048 174.806 176.870 -0.026 0.000 1.133 90 L CA -2.302 52.515 54.840 -0.039 0.000 0.812 90 L CB 0.371 42.394 42.059 -0.061 0.000 1.125 90 L HN 0.100 nan 8.230 nan 0.000 0.452 91 P HA -0.040 nan 4.420 nan 0.000 0.267 91 P C -0.656 176.640 177.300 -0.007 0.000 1.209 91 P CA -0.399 62.693 63.100 -0.012 0.000 0.763 91 P CB 0.722 32.417 31.700 -0.008 0.000 0.816 92 Q N 3.225 123.022 119.800 -0.006 0.000 2.748 92 Q HA 0.039 4.379 4.340 0.000 0.000 0.385 92 Q C 0.977 176.981 176.000 0.007 0.000 1.156 92 Q CA 1.944 57.747 55.803 0.000 0.000 1.143 92 Q CB -0.838 27.901 28.738 0.002 0.000 1.138 92 Q HN 0.878 nan 8.270 nan 0.000 0.445 93 G N 3.398 112.207 108.800 0.014 0.000 2.342 93 G HA2 -0.173 3.787 3.960 0.000 0.000 0.267 93 G HA3 -0.173 3.787 3.960 0.000 0.000 0.267 93 G C -0.427 174.493 174.900 0.033 0.000 0.922 93 G CA 0.382 45.498 45.100 0.027 0.000 1.342 93 G HN 0.630 nan 8.290 nan 0.000 0.430 94 S N 0.505 116.230 115.700 0.042 0.000 2.806 94 S HA 0.818 5.289 4.470 0.000 0.000 0.315 94 S C -0.279 174.397 174.600 0.126 0.000 1.127 94 S CA -0.797 57.440 58.200 0.063 0.000 0.918 94 S CB 1.999 65.216 63.200 0.027 0.000 1.240 94 S HN 0.735 nan 8.310 nan 0.000 0.552 95 H N -0.458 118.620 119.070 0.014 0.000 2.797 95 H HA 0.757 5.314 4.556 0.001 0.000 0.372 95 H C -1.386 173.961 175.328 0.032 0.000 1.168 95 H CA -0.672 55.397 56.048 0.034 0.000 1.163 95 H CB 1.826 31.613 29.762 0.042 0.000 1.778 95 H HN 0.772 nan 8.280 nan 0.000 0.551 96 A N 2.974 125.474 122.820 -0.534 0.000 2.572 96 A HA 0.577 4.897 4.320 0.000 0.000 0.295 96 A C -1.528 175.821 177.584 -0.392 0.000 1.072 96 A CA -0.530 51.325 52.037 -0.302 0.000 0.691 96 A CB 1.676 20.599 19.000 -0.129 0.000 1.291 96 A HN 0.353 nan 8.150 nan 0.000 0.404 97 V N 1.216 121.054 119.914 -0.126 0.000 2.680 97 V HA 0.863 4.983 4.120 0.000 0.000 0.309 97 V C 0.037 176.149 176.094 0.030 0.000 1.052 97 V CA -0.089 62.171 62.300 -0.067 0.000 0.908 97 V CB 1.723 33.552 31.823 0.009 0.000 1.001 97 V HN 1.459 nan 8.190 nan 0.000 0.431 98 S N 3.274 118.954 115.700 -0.034 0.000 2.550 98 S HA 0.683 5.153 4.470 0.000 0.000 0.270 98 S C -0.842 173.767 174.600 0.015 0.000 1.145 98 S CA -0.816 57.392 58.200 0.014 0.000 0.852 98 S CB 1.325 64.459 63.200 -0.109 0.000 1.119 98 S HN 0.536 nan 8.310 nan 0.000 0.465 99 I N 2.775 123.388 120.570 0.072 0.000 2.775 99 I HA 0.144 4.314 4.170 0.000 0.000 0.290 99 I C 1.911 178.093 176.117 0.109 0.000 1.203 99 I CA 0.476 61.825 61.300 0.081 0.000 1.433 99 I CB 0.357 38.404 38.000 0.079 0.000 1.354 99 I HN 1.054 nan 8.210 nan 0.000 0.579 100 G N 4.686 113.561 108.800 0.124 0.000 2.480 100 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 100 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 100 G C 0.633 175.615 174.900 0.137 0.000 1.200 100 G CA 0.230 45.428 45.100 0.164 0.000 0.782 100 G HN 0.727 nan 8.290 nan 0.000 0.554 101 D N 1.226 121.679 120.400 0.087 0.000 2.709 101 D HA 0.150 4.790 4.640 0.000 0.000 0.231 101 D C -0.064 176.337 176.300 0.168 0.000 1.107 101 D CA 0.456 54.509 54.000 0.089 0.000 1.329 101 D CB 0.240 41.084 40.800 0.074 0.000 1.138 101 D HN -0.061 nan 8.370 nan 0.000 0.475 102 V N 1.453 121.489 119.914 0.203 0.000 3.001 102 V HA 0.190 4.311 4.120 0.000 0.000 0.314 102 V C 0.127 176.417 176.094 0.327 0.000 1.099 102 V CA -1.049 61.404 62.300 0.254 0.000 0.989 102 V CB 1.989 33.915 31.823 0.171 0.000 1.040 102 V HN 0.175 nan 8.190 nan 0.000 0.434 103 Y N 1.348 121.748 120.300 0.167 0.000 2.321 103 Y HA 0.235 4.785 4.550 0.000 0.000 0.353 103 Y C 1.636 177.600 175.900 0.107 0.000 1.276 103 Y CA 1.486 59.672 58.100 0.143 0.000 1.545 103 Y CB 0.499 39.033 38.460 0.123 0.000 1.377 103 Y HN 0.720 nan 8.280 nan 0.000 0.650 104 G N 0.054 108.948 108.800 0.156 0.000 2.650 104 G HA2 -0.046 3.915 3.960 0.000 0.000 0.214 104 G HA3 -0.046 3.915 3.960 0.000 0.000 0.214 104 G C 1.603 176.621 174.900 0.196 0.000 1.136 104 G CA 0.600 45.770 45.100 0.117 0.000 0.789 104 G HN 0.936 nan 8.290 nan 0.000 0.536 105 G N 1.539 110.482 108.800 0.238 0.000 2.586 105 G HA2 -0.341 3.619 3.960 0.000 0.000 0.218 105 G HA3 -0.341 3.619 3.960 0.000 0.000 0.218 105 G C 2.044 176.966 174.900 0.037 0.000 1.216 105 G CA 2.660 47.852 45.100 0.155 0.000 0.786 105 G HN 0.532 nan 8.290 nan 0.000 0.583 106 T N -1.042 113.424 114.554 -0.146 0.000 2.624 106 T HA -0.324 4.027 4.350 0.000 0.000 0.268 106 T C 1.964 176.453 174.700 -0.352 0.000 1.041 106 T CA 1.992 63.694 62.100 -0.664 0.000 1.159 106 T CB -0.807 67.249 68.868 -1.354 0.000 0.863 106 T HN 0.471 nan 8.240 nan 0.000 0.434 107 H N 2.244 121.238 119.070 -0.126 0.000 2.385 107 H HA -0.142 4.415 4.556 0.001 0.000 0.291 107 H C 2.504 177.872 175.328 0.066 0.000 1.073 107 H CA 2.622 58.735 56.048 0.109 0.000 1.142 107 H CB -0.273 29.557 29.762 0.113 0.000 1.377 107 H HN 0.403 nan 8.280 nan 0.000 0.567 108 R N -1.490 119.114 120.500 0.173 0.000 2.205 108 R HA -0.294 4.046 4.340 0.000 0.000 0.221 108 R C 2.860 179.194 176.300 0.056 0.000 1.101 108 R CA 2.434 58.588 56.100 0.090 0.000 0.869 108 R CB -1.604 28.764 30.300 0.113 0.000 0.815 108 R HN 0.504 nan 8.270 nan 0.000 0.434 109 Y N 0.986 121.329 120.300 0.071 0.000 1.938 109 Y HA -0.334 4.216 4.550 0.000 0.000 0.253 109 Y C 2.448 178.388 175.900 0.066 0.000 1.163 109 Y CA 2.272 60.398 58.100 0.044 0.000 1.086 109 Y CB -1.684 36.783 38.460 0.011 0.000 0.928 109 Y HN 0.092 nan 8.280 nan 0.000 0.493 110 F N 0.279 120.105 119.950 -0.207 0.000 2.079 110 F HA -0.325 4.202 4.527 0.000 0.000 0.296 110 F C 2.621 178.338 175.800 -0.137 0.000 1.084 110 F CA 2.580 60.456 58.000 -0.207 0.000 1.236 110 F CB -1.325 37.516 39.000 -0.264 0.000 0.984 110 F HN 0.324 nan 8.300 nan 0.000 0.488 111 T N -0.453 114.146 114.554 0.076 0.000 2.588 111 T HA -0.198 4.152 4.350 0.000 0.000 0.261 111 T C 2.337 177.022 174.700 -0.024 0.000 1.069 111 T CA 2.556 64.644 62.100 -0.021 0.000 1.172 111 T CB -0.777 68.022 68.868 -0.115 0.000 0.863 111 T HN 0.313 nan 8.240 nan 0.000 0.408 112 K N 1.146 121.535 120.400 -0.019 0.000 2.013 112 K HA -0.190 4.130 4.320 0.000 0.000 0.225 112 K C 2.411 178.999 176.600 -0.020 0.000 1.056 112 K CA 2.287 58.564 56.287 -0.017 0.000 0.971 112 K CB -1.608 30.888 32.500 -0.007 0.000 0.731 112 K HN 0.278 nan 8.250 nan 0.000 0.450 113 V N 0.782 120.677 119.914 -0.031 0.000 2.688 113 V HA -0.047 4.073 4.120 0.000 0.000 0.256 113 V C 2.259 178.335 176.094 -0.031 0.000 1.084 113 V CA 1.368 63.643 62.300 -0.042 0.000 1.103 113 V CB -0.809 30.967 31.823 -0.079 0.000 0.688 113 V HN 0.691 nan 8.190 nan 0.000 0.480 114 A N 0.541 123.348 122.820 -0.021 0.000 2.840 114 A HA 0.153 4.473 4.320 0.000 0.000 0.269 114 A C 0.600 178.190 177.584 0.011 0.000 1.439 114 A CA -0.343 51.696 52.037 0.004 0.000 1.083 114 A CB -1.078 17.935 19.000 0.022 0.000 1.019 114 A HN 0.610 nan 8.150 nan 0.000 0.607 115 N N 0.838 119.541 118.700 0.004 0.000 1.807 115 N HA -0.147 4.594 4.740 0.000 0.000 0.325 115 N C 1.393 176.918 175.510 0.024 0.000 1.287 115 N CA 1.007 54.061 53.050 0.008 0.000 0.790 115 N CB 0.169 38.662 38.487 0.010 0.000 1.020 115 N HN 0.906 nan 8.380 nan 0.000 0.505 116 A N 2.771 125.596 122.820 0.010 0.000 1.283 116 A HA -0.304 4.016 4.320 0.000 0.000 0.229 116 A C 0.990 178.594 177.584 0.033 0.000 0.488 116 A CA 1.896 53.948 52.037 0.025 0.000 1.094 116 A CB -1.089 17.946 19.000 0.058 0.000 1.470 116 A HN 0.869 nan 8.150 nan 0.000 0.723 117 H N -1.143 117.934 119.070 0.011 0.000 3.483 117 H HA 0.303 4.859 4.556 0.001 0.000 0.265 117 H C 1.415 176.756 175.328 0.022 0.000 1.156 117 H CA 1.070 57.129 56.048 0.019 0.000 1.032 117 H CB -0.515 29.260 29.762 0.020 0.000 2.767 117 H HN 0.776 nan 8.280 nan 0.000 0.751 118 G N 0.606 109.486 108.800 0.134 0.000 2.587 118 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 118 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 118 G C 0.472 175.421 174.900 0.081 0.000 1.240 118 G CA 0.757 45.907 45.100 0.083 0.000 0.794 118 G HN 0.120 nan 8.290 nan 0.000 0.580 119 V N 2.166 122.115 119.914 0.058 0.000 2.372 119 V HA 0.181 4.301 4.120 0.000 0.000 0.261 119 V C 0.296 176.456 176.094 0.109 0.000 1.055 119 V CA -0.438 61.888 62.300 0.043 0.000 0.930 119 V CB 0.775 32.570 31.823 -0.046 0.000 1.031 119 V HN 0.402 nan 8.190 nan 0.000 0.479 120 E N 2.895 123.195 120.200 0.167 0.000 2.438 120 E HA 0.215 4.566 4.350 0.000 0.000 0.261 120 E C -0.293 176.424 176.600 0.195 0.000 1.103 120 E CA 0.330 56.895 56.400 0.276 0.000 0.959 120 E CB 0.551 30.517 29.700 0.442 0.000 0.958 120 E HN 0.684 nan 8.360 nan 0.000 0.447 121 T N 1.030 115.723 114.554 0.232 0.000 3.335 121 T HA 0.158 4.508 4.350 0.000 0.000 0.321 121 T C -1.003 173.816 174.700 0.198 0.000 0.960 121 T CA -0.850 61.303 62.100 0.089 0.000 1.034 121 T CB 0.880 69.813 68.868 0.107 0.000 1.040 121 T HN 0.387 nan 8.240 nan 0.000 0.454 122 S N 2.677 118.439 115.700 0.102 0.000 2.475 122 S HA 0.600 5.070 4.470 0.000 0.000 0.249 122 S C -0.077 174.640 174.600 0.196 0.000 1.298 122 S CA -0.843 57.522 58.200 0.276 0.000 1.125 122 S CB -0.521 62.924 63.200 0.409 0.000 1.054 122 S HN 0.389 nan 8.310 nan 0.000 0.484 123 F N 1.907 121.864 119.950 0.012 0.000 2.602 123 F HA 0.363 4.890 4.527 0.000 0.000 0.367 123 F C 1.287 177.098 175.800 0.017 0.000 1.126 123 F CA 0.151 58.145 58.000 -0.011 0.000 1.321 123 F CB 0.338 39.322 39.000 -0.025 0.000 1.094 123 F HN 0.395 nan 8.300 nan 0.000 0.594 124 T N 3.483 118.145 114.554 0.179 0.000 3.335 124 T HA 0.112 4.462 4.350 0.000 0.000 0.321 124 T C -0.436 174.314 174.700 0.083 0.000 0.960 124 T CA -0.930 61.239 62.100 0.115 0.000 1.034 124 T CB 0.897 69.817 68.868 0.086 0.000 1.040 124 T HN 0.560 nan 8.240 nan 0.000 0.454 125 N N 2.142 120.882 118.700 0.067 0.000 2.354 125 N HA 0.071 4.811 4.740 0.000 0.000 0.246 125 N C 0.071 175.598 175.510 0.029 0.000 1.285 125 N CA 0.560 53.636 53.050 0.043 0.000 0.925 125 N CB 0.537 39.038 38.487 0.023 0.000 1.174 125 N HN 0.882 nan 8.380 nan 0.000 0.478 126 D N 0.694 121.105 120.400 0.018 0.000 2.904 126 D HA -0.192 4.448 4.640 0.000 0.000 0.231 126 D C 1.089 177.397 176.300 0.013 0.000 1.185 126 D CA 0.260 54.266 54.000 0.010 0.000 0.783 126 D CB -0.733 40.069 40.800 0.003 0.000 0.961 126 D HN 0.468 nan 8.370 nan 0.000 0.409 127 L N 2.463 123.696 121.223 0.016 0.000 1.976 127 L HA -0.193 4.147 4.340 0.000 0.000 0.223 127 L C 2.179 179.049 176.870 -0.000 0.000 1.081 127 L CA 2.188 57.036 54.840 0.014 0.000 0.784 127 L CB -0.620 41.448 42.059 0.016 0.000 0.896 127 L HN 0.669 nan 8.230 nan 0.000 0.438 128 L N -0.337 120.884 121.223 -0.002 0.000 2.357 128 L HA -0.259 4.081 4.340 0.000 0.000 0.220 128 L C 1.836 178.693 176.870 -0.022 0.000 1.123 128 L CA 1.218 56.052 54.840 -0.010 0.000 0.782 128 L CB -0.695 41.364 42.059 -0.001 0.000 0.910 128 L HN 0.538 nan 8.230 nan 0.000 0.442 129 N N -1.059 117.630 118.700 -0.018 0.000 2.348 129 N HA -0.020 4.720 4.740 0.000 0.000 0.183 129 N C 0.457 175.949 175.510 -0.029 0.000 1.094 129 N CA 0.475 53.513 53.050 -0.021 0.000 0.885 129 N CB 0.544 39.027 38.487 -0.007 0.000 1.065 129 N HN 0.366 nan 8.380 nan 0.000 0.472 130 D N 0.369 120.756 120.400 -0.022 0.000 2.433 130 D HA 0.042 4.683 4.640 0.000 0.000 0.211 130 D C 1.751 178.035 176.300 -0.026 0.000 1.114 130 D CA -0.222 53.769 54.000 -0.015 0.000 0.837 130 D CB 0.401 41.209 40.800 0.013 0.000 0.984 130 D HN 0.030 nan 8.370 nan 0.000 0.505 131 L N 2.257 123.452 121.223 -0.047 0.000 2.083 131 L HA -0.016 4.324 4.340 0.000 0.000 0.209 131 L C -0.804 175.996 176.870 -0.117 0.000 1.083 131 L CA 1.921 56.732 54.840 -0.049 0.000 0.752 131 L CB -1.021 41.013 42.059 -0.042 0.000 0.899 131 L HN -0.053 nan 8.230 nan 0.000 0.433 132 P HA -0.191 nan 4.420 nan 0.000 0.217 132 P C 1.232 178.453 177.300 -0.132 0.000 1.151 132 P CA 1.398 64.199 63.100 -0.497 0.000 0.828 132 P CB -0.006 31.117 31.700 -0.961 0.000 0.788 133 Q N -0.479 119.279 119.800 -0.071 0.000 2.230 133 Q HA -0.001 4.339 4.340 0.000 0.000 0.202 133 Q C 2.049 178.061 176.000 0.020 0.000 0.963 133 Q CA 1.065 56.866 55.803 -0.003 0.000 0.866 133 Q CB -0.285 28.455 28.738 0.003 0.000 0.931 133 Q HN 0.327 nan 8.270 nan 0.000 0.452 134 L N -0.930 120.311 121.223 0.030 0.000 2.609 134 L HA 0.121 4.461 4.340 0.000 0.000 0.230 134 L C 1.842 178.779 176.870 0.110 0.000 1.087 134 L CA -0.103 54.784 54.840 0.078 0.000 0.874 134 L CB 0.053 42.186 42.059 0.123 0.000 1.114 134 L HN 0.088 nan 8.230 nan 0.000 0.488 135 I N 0.445 121.062 120.570 0.077 0.000 2.442 135 I HA -0.301 3.869 4.170 0.000 0.000 0.261 135 I C 1.215 177.404 176.117 0.120 0.000 1.132 135 I CA 1.433 62.791 61.300 0.098 0.000 1.412 135 I CB 0.058 38.108 38.000 0.083 0.000 1.091 135 I HN 0.193 nan 8.210 nan 0.000 0.448 136 K N -0.126 120.324 120.400 0.083 0.000 2.400 136 K HA 0.322 4.642 4.320 0.000 0.000 0.246 136 K C -0.007 176.555 176.600 -0.064 0.000 0.995 136 K CA -0.433 55.880 56.287 0.043 0.000 0.840 136 K CB 1.409 33.929 32.500 0.034 0.000 1.293 136 K HN 0.106 nan 8.250 nan 0.000 0.445 137 E N 1.721 121.839 120.200 -0.138 0.000 4.505 137 E HA -0.085 4.265 4.350 0.000 0.000 0.387 137 E C -0.687 175.747 176.600 -0.276 0.000 0.556 137 E CA 0.701 56.939 56.400 -0.271 0.000 1.562 137 E CB -1.169 28.233 29.700 -0.497 0.000 2.006 137 E HN 0.695 nan 8.360 nan 0.000 0.277 138 N N -0.155 118.493 118.700 -0.088 0.000 3.010 138 N HA -0.139 4.601 4.740 0.000 0.000 0.201 138 N C -0.428 175.180 175.510 0.163 0.000 0.941 138 N CA 1.450 54.517 53.050 0.027 0.000 1.048 138 N CB -1.629 36.869 38.487 0.018 0.000 1.021 138 N HN 0.567 nan 8.380 nan 0.000 0.545 139 T N -0.719 113.999 114.554 0.273 0.000 2.939 139 T HA 0.252 4.603 4.350 0.000 0.000 0.319 139 T C 0.831 175.609 174.700 0.129 0.000 1.082 139 T CA 0.635 62.920 62.100 0.309 0.000 1.133 139 T CB 0.725 69.806 68.868 0.355 0.000 1.019 139 T HN 0.200 nan 8.240 nan 0.000 0.548 140 K N 1.727 122.170 120.400 0.071 0.000 2.618 140 K HA 0.279 4.599 4.320 0.000 0.000 0.205 140 K C -0.697 175.914 176.600 0.018 0.000 1.445 140 K CA -0.316 55.994 56.287 0.037 0.000 1.034 140 K CB 0.504 33.017 32.500 0.021 0.000 1.209 140 K HN 0.592 nan 8.250 nan 0.000 0.627 141 L N 0.607 121.838 121.223 0.012 0.000 2.472 141 L HA 0.492 4.833 4.340 0.000 0.000 0.260 141 L C -1.727 175.180 176.870 0.062 0.000 0.963 141 L CA -0.760 54.095 54.840 0.026 0.000 0.829 141 L CB 2.443 44.487 42.059 -0.024 0.000 1.348 141 L HN -0.209 nan 8.230 nan 0.000 0.408 142 V N 3.635 123.610 119.914 0.102 0.000 2.447 142 V HA 0.310 4.430 4.120 0.000 0.000 0.292 142 V C -1.247 174.955 176.094 0.179 0.000 1.021 142 V CA -0.445 61.924 62.300 0.114 0.000 0.850 142 V CB 1.914 33.773 31.823 0.061 0.000 1.005 142 V HN 0.770 nan 8.190 nan 0.000 0.426 143 W N 7.478 128.795 121.300 0.028 0.000 2.288 143 W HA 0.580 5.240 4.660 0.001 0.000 0.325 143 W C -1.080 175.440 176.519 0.002 0.000 1.019 143 W CA -0.665 56.708 57.345 0.045 0.000 1.403 143 W CB 1.168 30.743 29.460 0.192 0.000 1.226 143 W HN 0.448 nan 8.180 nan 0.000 0.391 144 I N 4.227 124.706 120.570 -0.152 0.000 2.353 144 I HA 0.113 4.284 4.170 0.000 0.000 0.293 144 I C 0.525 176.514 176.117 -0.213 0.000 0.992 144 I CA -0.117 61.113 61.300 -0.117 0.000 1.268 144 I CB 1.675 39.605 38.000 -0.115 0.000 1.387 144 I HN 0.314 nan 8.210 nan 0.000 0.478 145 E N 5.506 125.661 120.200 -0.075 0.000 2.731 145 E HA 0.124 4.474 4.350 0.000 0.000 0.220 145 E C 0.975 177.527 176.600 -0.079 0.000 1.087 145 E CA -0.178 56.162 56.400 -0.099 0.000 1.020 145 E CB 0.516 30.232 29.700 0.026 0.000 1.339 145 E HN 0.855 nan 8.360 nan 0.000 0.444 146 T N 0.751 115.231 114.554 -0.123 0.000 2.442 146 T HA -0.204 4.146 4.350 0.000 0.000 0.237 146 T C -1.612 173.083 174.700 -0.010 0.000 1.361 146 T CA 0.977 63.026 62.100 -0.084 0.000 1.127 146 T CB -1.829 66.955 68.868 -0.140 0.000 0.845 146 T HN 0.342 nan 8.240 nan 0.000 0.433 147 P HA 0.350 nan 4.420 nan 0.000 0.284 147 P C -0.113 177.309 177.300 0.202 0.000 1.432 147 P CA -0.374 62.801 63.100 0.124 0.000 0.929 147 P CB 0.662 32.467 31.700 0.175 0.000 1.158 148 T N 0.540 115.197 114.554 0.173 0.000 2.871 148 T HA 0.017 4.367 4.350 0.000 0.000 0.296 148 T C 0.274 175.157 174.700 0.305 0.000 0.998 148 T CA -0.341 61.881 62.100 0.204 0.000 1.162 148 T CB -0.262 68.688 68.868 0.137 0.000 0.947 148 T HN 0.184 nan 8.240 nan 0.000 0.536 149 N N 4.474 123.429 118.700 0.425 0.000 2.419 149 N HA 0.347 5.087 4.740 0.000 0.000 0.264 149 N C -1.347 174.351 175.510 0.312 0.000 1.031 149 N CA -2.077 51.261 53.050 0.480 0.000 0.951 149 N CB 1.272 40.226 38.487 0.778 0.000 1.101 149 N HN 0.423 nan 8.380 nan 0.000 0.488 150 P HA 0.119 nan 4.420 nan 0.000 0.277 150 P C 0.529 177.912 177.300 0.137 0.000 1.260 150 P CA 0.185 63.390 63.100 0.175 0.000 0.878 150 P CB 0.427 32.208 31.700 0.135 0.000 1.319 151 T N 2.055 116.664 114.554 0.092 0.000 2.714 151 T HA -0.173 4.177 4.350 0.000 0.000 0.268 151 T C 1.154 175.927 174.700 0.122 0.000 1.036 151 T CA 1.367 63.500 62.100 0.056 0.000 1.148 151 T CB -0.889 67.983 68.868 0.006 0.000 0.856 151 T HN 0.142 nan 8.240 nan 0.000 0.462 152 L N -0.218 121.105 121.223 0.167 0.000 3.754 152 L HA -0.140 4.200 4.340 0.000 0.000 0.410 152 L C 0.333 177.357 176.870 0.257 0.000 1.230 152 L CA -0.101 54.865 54.840 0.211 0.000 0.901 152 L CB -1.482 40.711 42.059 0.223 0.000 1.982 152 L HN 0.325 nan 8.230 nan 0.000 0.822 153 K N 1.178 121.686 120.400 0.179 0.000 2.312 153 K HA 0.508 4.829 4.320 0.000 0.000 0.287 153 K C -0.008 176.682 176.600 0.150 0.000 1.062 153 K CA -0.437 55.945 56.287 0.159 0.000 0.934 153 K CB 1.197 33.736 32.500 0.065 0.000 1.027 153 K HN 0.064 nan 8.250 nan 0.000 0.478 154 V N 3.885 123.906 119.914 0.179 0.000 2.509 154 V HA 0.206 4.326 4.120 0.000 0.000 0.284 154 V C 0.050 176.164 176.094 0.033 0.000 1.047 154 V CA -0.458 61.888 62.300 0.076 0.000 0.952 154 V CB 1.672 33.504 31.823 0.014 0.000 0.988 154 V HN 0.852 nan 8.190 nan 0.000 0.469 155 T N 2.869 117.423 114.554 -0.000 0.000 2.888 155 T HA 0.248 4.598 4.350 0.000 0.000 0.284 155 T C -0.436 174.239 174.700 -0.041 0.000 1.017 155 T CA -0.411 61.681 62.100 -0.014 0.000 1.022 155 T CB 1.375 70.235 68.868 -0.014 0.000 1.013 155 T HN 0.700 nan 8.240 nan 0.000 0.465 156 D N 2.238 122.621 120.400 -0.028 0.000 2.374 156 D HA 0.183 4.823 4.640 0.000 0.000 0.240 156 D C 1.204 177.493 176.300 -0.019 0.000 1.229 156 D CA -0.203 53.778 54.000 -0.032 0.000 0.895 156 D CB 0.455 41.252 40.800 -0.006 0.000 1.046 156 D HN 0.465 nan 8.370 nan 0.000 0.498 157 I N 2.671 123.215 120.570 -0.043 0.000 2.423 157 I HA -0.311 3.860 4.170 0.000 0.000 0.254 157 I C 2.202 178.357 176.117 0.064 0.000 1.151 157 I CA 0.840 62.138 61.300 -0.003 0.000 1.421 157 I CB 0.034 38.023 38.000 -0.019 0.000 1.079 157 I HN 0.371 nan 8.210 nan 0.000 0.431 158 Q N 1.326 121.184 119.800 0.097 0.000 2.008 158 Q HA -0.116 4.225 4.340 0.000 0.000 0.196 158 Q C 2.101 178.139 176.000 0.062 0.000 0.973 158 Q CA 1.592 57.458 55.803 0.104 0.000 0.826 158 Q CB -0.081 28.734 28.738 0.129 0.000 0.894 158 Q HN 0.219 nan 8.270 nan 0.000 0.439 159 K N -0.714 119.715 120.400 0.050 0.000 2.127 159 K HA -0.171 4.149 4.320 0.000 0.000 0.208 159 K C 1.911 178.532 176.600 0.036 0.000 1.047 159 K CA 1.599 57.909 56.287 0.039 0.000 0.927 159 K CB -0.171 32.345 32.500 0.028 0.000 0.716 159 K HN 0.100 nan 8.250 nan 0.000 0.450 160 V N 0.643 120.574 119.914 0.029 0.000 2.346 160 V HA -0.187 3.934 4.120 0.000 0.000 0.244 160 V C 2.287 178.402 176.094 0.035 0.000 1.037 160 V CA 1.773 64.088 62.300 0.025 0.000 1.029 160 V CB -0.583 31.248 31.823 0.013 0.000 0.663 160 V HN 0.352 nan 8.190 nan 0.000 0.454 161 A N 0.417 123.259 122.820 0.038 0.000 1.903 161 A HA -0.319 4.001 4.320 0.000 0.000 0.219 161 A C 1.972 179.583 177.584 0.045 0.000 1.191 161 A CA 2.425 54.486 52.037 0.040 0.000 0.638 161 A CB -0.763 18.264 19.000 0.044 0.000 0.823 161 A HN 0.583 nan 8.150 nan 0.000 0.451 162 D N -0.484 119.945 120.400 0.049 0.000 2.078 162 D HA -0.128 4.513 4.640 0.000 0.000 0.193 162 D C 1.876 178.221 176.300 0.075 0.000 0.990 162 D CA 1.284 55.316 54.000 0.053 0.000 0.827 162 D CB -0.765 40.065 40.800 0.050 0.000 0.975 162 D HN 0.257 nan 8.370 nan 0.000 0.451 163 L N 1.283 122.558 121.223 0.086 0.000 2.034 163 L HA -0.222 4.118 4.340 0.000 0.000 0.217 163 L C 2.326 179.302 176.870 0.175 0.000 1.077 163 L CA 1.406 56.329 54.840 0.138 0.000 0.769 163 L CB -0.699 41.397 42.059 0.062 0.000 0.890 163 L HN 0.075 nan 8.230 nan 0.000 0.435 164 I N -0.963 119.669 120.570 0.103 0.000 2.142 164 I HA -0.366 3.804 4.170 0.000 0.000 0.240 164 I C 2.372 178.542 176.117 0.089 0.000 1.078 164 I CA 1.536 62.892 61.300 0.093 0.000 1.343 164 I CB -0.322 37.714 38.000 0.061 0.000 1.046 164 I HN 0.263 nan 8.210 nan 0.000 0.405 165 K N 0.377 120.816 120.400 0.066 0.000 2.281 165 K HA -0.232 4.089 4.320 0.000 0.000 0.203 165 K C 1.986 178.610 176.600 0.041 0.000 1.046 165 K CA 1.120 57.434 56.287 0.045 0.000 0.938 165 K CB -0.061 32.458 32.500 0.032 0.000 0.737 165 K HN 0.281 nan 8.250 nan 0.000 0.458 166 K N 0.573 121.013 120.400 0.066 0.000 1.997 166 K HA -0.083 4.237 4.320 0.000 0.000 0.212 166 K C 1.137 177.715 176.600 -0.036 0.000 1.033 166 K CA 1.120 57.411 56.287 0.007 0.000 0.950 166 K CB -0.043 32.480 32.500 0.037 0.000 0.751 166 K HN 0.100 nan 8.250 nan 0.000 0.444 167 H N -0.653 118.430 119.070 0.021 0.000 2.611 167 H HA 0.228 4.784 4.556 0.000 0.000 0.283 167 H C -0.495 174.847 175.328 0.025 0.000 1.075 167 H CA 0.698 56.760 56.048 0.023 0.000 1.184 167 H CB 0.352 30.130 29.762 0.027 0.000 1.294 167 H HN 0.389 nan 8.280 nan 0.000 0.619 168 A N -0.462 122.418 122.820 0.100 0.000 2.604 168 A HA 0.488 4.809 4.320 0.000 0.000 0.206 168 A C 0.340 177.951 177.584 0.045 0.000 1.959 168 A CA -0.075 52.005 52.037 0.072 0.000 1.535 168 A CB -0.744 18.307 19.000 0.085 0.000 0.924 168 A HN 0.348 nan 8.150 nan 0.000 0.640 169 A N -0.064 122.773 122.820 0.029 0.000 2.440 169 A HA 0.568 4.889 4.320 0.000 0.000 0.251 169 A C 1.578 179.171 177.584 0.015 0.000 1.089 169 A CA 0.859 52.908 52.037 0.020 0.000 0.779 169 A CB -0.193 18.813 19.000 0.009 0.000 1.022 169 A HN 2.291 nan 8.150 nan 0.000 0.492 170 G N 1.116 109.924 108.800 0.014 0.000 2.131 170 G HA2 -0.176 3.784 3.960 0.000 0.000 0.223 170 G HA3 -0.176 3.784 3.960 0.000 0.000 0.223 170 G C 0.005 174.913 174.900 0.013 0.000 0.990 170 G CA 0.382 45.488 45.100 0.011 0.000 0.671 170 G HN 1.454 nan 8.290 nan 0.000 0.521 171 Q N -0.229 119.582 119.800 0.018 0.000 2.248 171 Q HA 0.364 4.704 4.340 0.000 0.000 0.324 171 Q C -0.170 175.843 176.000 0.021 0.000 0.867 171 Q CA -0.479 55.336 55.803 0.020 0.000 1.101 171 Q CB 0.595 29.349 28.738 0.027 0.000 1.328 171 Q HN 0.089 nan 8.270 nan 0.000 0.408 172 D N 1.267 121.677 120.400 0.016 0.000 2.781 172 D HA -0.147 4.493 4.640 0.000 0.000 0.221 172 D C -0.615 175.697 176.300 0.020 0.000 1.224 172 D CA 0.714 54.723 54.000 0.015 0.000 0.625 172 D CB -0.539 40.266 40.800 0.008 0.000 0.987 172 D HN 0.249 nan 8.370 nan 0.000 0.402 173 V N 2.201 122.132 119.914 0.027 0.000 2.405 173 V HA 0.120 4.240 4.120 0.000 0.000 0.264 173 V C 1.118 177.229 176.094 0.027 0.000 1.048 173 V CA -0.613 61.706 62.300 0.033 0.000 0.966 173 V CB 0.728 32.578 31.823 0.045 0.000 1.015 173 V HN 0.155 nan 8.190 nan 0.000 0.477 174 I N 3.780 124.363 120.570 0.023 0.000 2.395 174 I HA 0.528 4.698 4.170 0.000 0.000 0.289 174 I C -0.451 175.675 176.117 0.016 0.000 1.023 174 I CA -0.502 60.808 61.300 0.018 0.000 1.350 174 I CB 1.179 39.188 38.000 0.015 0.000 1.409 174 I HN 0.429 nan 8.210 nan 0.000 0.507 175 L N 7.872 129.095 121.223 0.001 0.000 2.264 175 L HA 0.501 4.841 4.340 0.000 0.000 0.289 175 L C -0.593 176.229 176.870 -0.078 0.000 1.044 175 L CA -0.126 54.702 54.840 -0.021 0.000 0.807 175 L CB 1.356 43.406 42.059 -0.015 0.000 1.192 175 L HN 0.538 nan 8.230 nan 0.000 0.425 176 V N 6.096 125.924 119.914 -0.144 0.000 2.417 176 V HA 0.539 4.659 4.120 0.000 0.000 0.291 176 V C -0.380 175.381 176.094 -0.555 0.000 1.024 176 V CA -0.652 61.431 62.300 -0.361 0.000 0.861 176 V CB 1.786 33.306 31.823 -0.505 0.000 0.985 176 V HN 0.519 nan 8.190 nan 0.000 0.436 177 V N 3.433 123.038 119.914 -0.515 0.000 2.495 177 V HA 0.405 4.525 4.120 0.000 0.000 0.298 177 V C -0.373 175.370 176.094 -0.585 0.000 1.031 177 V CA -0.649 61.355 62.300 -0.495 0.000 0.871 177 V CB 2.047 33.694 31.823 -0.294 0.000 0.988 177 V HN 0.864 nan 8.190 nan 0.000 0.432 178 D N 3.721 123.758 120.400 -0.605 0.000 2.316 178 D HA 0.128 4.769 4.640 0.000 0.000 0.245 178 D C 0.136 176.175 176.300 -0.434 0.000 1.171 178 D CA 0.077 53.785 54.000 -0.487 0.000 0.856 178 D CB 0.902 41.506 40.800 -0.327 0.000 1.090 178 D HN 0.608 nan 8.370 nan 0.000 0.476 179 N N 2.438 120.818 118.700 -0.533 0.000 2.467 179 N HA 0.087 4.827 4.740 0.000 0.000 0.278 179 N C 0.614 175.950 175.510 -0.290 0.000 1.306 179 N CA -0.231 52.551 53.050 -0.447 0.000 0.905 179 N CB 0.465 38.671 38.487 -0.469 0.000 1.236 179 N HN 0.138 nan 8.380 nan 0.000 0.509 180 T N -0.186 114.225 114.554 -0.238 0.000 2.668 180 T HA -0.036 4.314 4.350 0.000 0.000 0.262 180 T C 1.006 175.801 174.700 0.157 0.000 1.045 180 T CA 1.208 63.342 62.100 0.056 0.000 1.152 180 T CB -0.258 68.575 68.868 -0.058 0.000 0.864 180 T HN 0.215 nan 8.240 nan 0.000 0.419 181 F N 1.345 121.296 119.950 0.001 0.000 2.126 181 F HA 0.056 4.583 4.527 0.001 0.000 0.299 181 F C 2.176 177.654 175.800 -0.536 0.000 1.096 181 F CA 0.289 58.196 58.000 -0.155 0.000 1.255 181 F CB -1.308 37.705 39.000 0.022 0.000 0.997 181 F HN 0.116 nan 8.300 nan 0.000 0.479 182 L N -0.571 120.567 121.223 -0.142 0.000 2.127 182 L HA 0.021 4.361 4.340 0.000 0.000 0.203 182 L C 0.982 177.722 176.870 -0.217 0.000 1.080 182 L CA 0.781 55.478 54.840 -0.238 0.000 0.768 182 L CB -0.594 41.296 42.059 -0.281 0.000 0.924 182 L HN 0.347 nan 8.230 nan 0.000 0.444 183 S N -2.398 113.266 115.700 -0.061 0.000 3.327 183 S HA -0.102 4.368 4.470 0.000 0.000 0.844 183 S C -1.847 172.817 174.600 0.106 0.000 1.110 183 S CA -0.290 57.950 58.200 0.066 0.000 1.105 183 S CB -1.686 61.506 63.200 -0.014 0.000 0.752 183 S HN -0.002 nan 8.310 nan 0.000 0.279 184 P HA -0.196 nan 4.420 nan 0.000 0.220 184 P C 1.406 178.868 177.300 0.270 0.000 1.155 184 P CA 2.218 65.465 63.100 0.245 0.000 0.880 184 P CB -0.218 31.640 31.700 0.263 0.000 0.790 185 Y N -0.047 120.235 120.300 -0.031 0.000 2.097 185 Y HA -0.195 4.355 4.550 0.000 0.000 0.282 185 Y C 2.145 177.858 175.900 -0.313 0.000 1.152 185 Y CA 1.454 59.216 58.100 -0.563 0.000 1.136 185 Y CB -0.980 37.113 38.460 -0.612 0.000 0.975 185 Y HN -0.128 nan 8.280 nan 0.000 0.498 186 I N -1.241 119.129 120.570 -0.333 0.000 2.353 186 I HA -0.126 4.044 4.170 0.000 0.000 0.248 186 I C 0.961 176.879 176.117 -0.331 0.000 1.119 186 I CA 1.213 62.281 61.300 -0.387 0.000 1.417 186 I CB -0.186 37.650 38.000 -0.275 0.000 1.078 186 I HN 0.133 nan 8.210 nan 0.000 0.421 187 S N -0.187 115.381 115.700 -0.220 0.000 2.596 187 S HA 0.413 4.884 4.470 0.000 0.000 0.270 187 S C -1.189 173.407 174.600 -0.006 0.000 1.155 187 S CA -0.730 57.377 58.200 -0.156 0.000 0.827 187 S CB 1.440 64.459 63.200 -0.303 0.000 1.130 187 S HN 0.231 nan 8.310 nan 0.000 0.467 188 N N 2.441 121.191 118.700 0.084 0.000 2.690 188 N HA 0.262 5.002 4.740 0.000 0.000 0.255 188 N C -2.470 173.199 175.510 0.264 0.000 1.195 188 N CA -1.461 51.685 53.050 0.160 0.000 0.790 188 N CB 1.866 40.453 38.487 0.165 0.000 1.216 188 N HN 0.326 nan 8.380 nan 0.000 0.528 189 P HA -0.183 nan 4.420 nan 0.000 0.217 189 P C 1.334 178.760 177.300 0.211 0.000 1.148 189 P CA 0.979 64.161 63.100 0.137 0.000 0.828 189 P CB 0.401 32.074 31.700 -0.044 0.000 0.783 190 L N -1.021 120.274 121.223 0.120 0.000 2.042 190 L HA -0.200 4.141 4.340 0.000 0.000 0.210 190 L C 1.457 178.341 176.870 0.023 0.000 1.076 190 L CA 1.550 56.427 54.840 0.062 0.000 0.749 190 L CB -1.225 40.854 42.059 0.033 0.000 0.893 190 L HN 0.025 nan 8.230 nan 0.000 0.432 191 N N -0.123 118.564 118.700 -0.022 0.000 2.666 191 N HA -0.103 4.637 4.740 0.000 0.000 0.194 191 N C 0.159 175.176 175.510 -0.821 0.000 1.220 191 N CA 0.869 53.689 53.050 -0.384 0.000 0.928 191 N CB -0.178 38.008 38.487 -0.502 0.000 0.997 191 N HN 0.291 nan 8.380 nan 0.000 0.447 192 F N -0.989 118.945 119.950 -0.027 0.000 2.810 192 F HA 0.356 4.883 4.527 0.000 0.000 0.353 192 F C 1.001 176.786 175.800 -0.024 0.000 1.227 192 F CA -0.846 57.139 58.000 -0.026 0.000 1.210 192 F CB 0.244 39.225 39.000 -0.032 0.000 1.039 192 F HN -0.114 nan 8.300 nan 0.000 0.509 193 G N 1.795 110.627 108.800 0.054 0.000 2.460 193 G HA2 0.170 4.130 3.960 0.000 0.000 0.259 193 G HA3 0.170 4.130 3.960 0.000 0.000 0.259 193 G C -0.343 174.586 174.900 0.050 0.000 0.959 193 G CA 0.075 45.198 45.100 0.039 0.000 1.330 193 G HN 0.923 nan 8.290 nan 0.000 0.451 194 A N 1.278 124.118 122.820 0.033 0.000 2.520 194 A HA 0.798 5.118 4.320 0.000 0.000 0.298 194 A C 0.491 178.077 177.584 0.002 0.000 1.051 194 A CA 0.083 52.125 52.037 0.008 0.000 0.690 194 A CB 1.154 20.158 19.000 0.005 0.000 1.281 194 A HN 0.213 nan 8.150 nan 0.000 0.402 195 D N 0.495 120.889 120.400 -0.011 0.000 2.277 195 D HA 0.192 4.833 4.640 0.000 0.000 0.209 195 D C 0.203 176.503 176.300 0.001 0.000 0.970 195 D CA 1.401 55.402 54.000 0.002 0.000 0.874 195 D CB 0.485 41.287 40.800 0.004 0.000 0.982 195 D HN 0.560 nan 8.370 nan 0.000 0.504 196 I N 0.940 121.488 120.570 -0.037 0.000 2.692 196 I HA 0.205 4.375 4.170 0.000 0.000 0.293 196 I C -0.903 175.141 176.117 -0.122 0.000 1.200 196 I CA -1.123 60.151 61.300 -0.044 0.000 1.036 196 I CB 2.855 40.834 38.000 -0.036 0.000 1.258 196 I HN -0.372 nan 8.210 nan 0.000 0.421 197 V N 4.553 124.413 119.914 -0.090 0.000 2.513 197 V HA 0.659 4.779 4.120 0.000 0.000 0.299 197 V C -0.131 175.859 176.094 -0.174 0.000 1.035 197 V CA -0.748 61.449 62.300 -0.172 0.000 0.889 197 V CB 1.824 33.589 31.823 -0.097 0.000 0.988 197 V HN 0.469 nan 8.190 nan 0.000 0.440 198 V N 3.579 123.294 119.914 -0.332 0.000 2.960 198 V HA 0.681 4.802 4.120 0.000 0.000 0.315 198 V C -0.693 175.180 176.094 -0.368 0.000 1.087 198 V CA -0.445 61.731 62.300 -0.207 0.000 0.982 198 V CB 2.175 33.902 31.823 -0.160 0.000 1.039 198 V HN 0.987 nan 8.190 nan 0.000 0.437 199 H N 0.906 119.993 119.070 0.028 0.000 2.996 199 H HA 0.350 4.906 4.556 0.001 0.000 0.368 199 H C -0.921 174.451 175.328 0.074 0.000 1.185 199 H CA -0.482 55.587 56.048 0.036 0.000 1.160 199 H CB 2.226 32.021 29.762 0.056 0.000 1.820 199 H HN 0.555 nan 8.280 nan 0.000 0.547 200 S N 1.280 117.100 115.700 0.201 0.000 2.474 200 S HA 0.384 4.854 4.470 0.000 0.000 0.320 200 S C 1.094 175.802 174.600 0.180 0.000 1.067 200 S CA -0.051 58.240 58.200 0.152 0.000 1.127 200 S CB 0.220 63.469 63.200 0.081 0.000 0.971 200 S HN 0.725 nan 8.310 nan 0.000 0.472 201 A N 4.243 127.161 122.820 0.163 0.000 2.186 201 A HA -0.012 4.309 4.320 0.000 0.000 0.219 201 A C 2.016 179.671 177.584 0.118 0.000 1.159 201 A CA 1.946 54.060 52.037 0.130 0.000 0.680 201 A CB -1.073 17.983 19.000 0.093 0.000 0.787 201 A HN 0.800 nan 8.150 nan 0.000 0.467 202 T N 0.145 114.769 114.554 0.118 0.000 2.720 202 T HA -0.166 4.184 4.350 0.000 0.000 0.268 202 T C 1.881 176.624 174.700 0.072 0.000 1.037 202 T CA 1.949 64.107 62.100 0.096 0.000 1.144 202 T CB -0.136 68.791 68.868 0.097 0.000 0.864 202 T HN 0.523 nan 8.240 nan 0.000 0.444 203 K N 0.493 120.952 120.400 0.098 0.000 1.979 203 K HA 0.071 4.391 4.320 0.000 0.000 0.213 203 K C 1.975 178.494 176.600 -0.135 0.000 1.036 203 K CA 1.475 57.748 56.287 -0.023 0.000 0.954 203 K CB -0.522 32.035 32.500 0.094 0.000 0.743 203 K HN 0.395 nan 8.250 nan 0.000 0.443 204 Y N -0.251 120.107 120.300 0.096 0.000 2.479 204 Y HA 0.250 4.800 4.550 0.000 0.000 0.283 204 Y C 1.962 177.887 175.900 0.041 0.000 1.109 204 Y CA 0.086 58.224 58.100 0.064 0.000 1.239 204 Y CB -0.164 38.350 38.460 0.091 0.000 1.108 204 Y HN -0.038 nan 8.280 nan 0.000 0.548 205 I N 0.551 121.235 120.570 0.190 0.000 2.163 205 I HA -0.308 3.863 4.170 0.000 0.000 0.240 205 I C 2.494 178.658 176.117 0.078 0.000 1.081 205 I CA 1.795 63.151 61.300 0.093 0.000 1.353 205 I CB -0.358 37.648 38.000 0.010 0.000 1.054 205 I HN 0.360 nan 8.210 nan 0.000 0.407 206 N N 0.693 119.437 118.700 0.073 0.000 2.216 206 N HA -0.146 4.595 4.740 0.000 0.000 0.183 206 N C 1.724 177.313 175.510 0.131 0.000 1.017 206 N CA 1.475 54.564 53.050 0.066 0.000 0.861 206 N CB 0.253 38.773 38.487 0.056 0.000 0.986 206 N HN 0.472 nan 8.380 nan 0.000 0.428 207 G N 0.938 109.787 108.800 0.082 0.000 2.674 207 G HA2 -0.323 3.637 3.960 0.000 0.000 0.236 207 G HA3 -0.323 3.637 3.960 0.000 0.000 0.236 207 G C 0.532 175.379 174.900 -0.088 0.000 1.178 207 G CA 0.758 45.852 45.100 -0.010 0.000 0.721 207 G HN 0.700 nan 8.290 nan 0.000 0.515 208 H N 1.220 120.263 119.070 -0.045 0.000 2.708 208 H HA 0.356 4.912 4.556 0.000 0.000 0.309 208 H C 1.523 176.838 175.328 -0.023 0.000 1.084 208 H CA 0.496 56.520 56.048 -0.040 0.000 1.165 208 H CB -0.123 29.616 29.762 -0.038 0.000 1.388 208 H HN 0.452 nan 8.280 nan 0.000 0.553 209 S N 1.226 116.956 115.700 0.051 0.000 3.214 209 S HA -0.200 4.270 4.470 0.000 0.000 0.342 209 S C 0.623 175.264 174.600 0.069 0.000 1.204 209 S CA 1.425 59.650 58.200 0.041 0.000 0.984 209 S CB -0.838 62.367 63.200 0.009 0.000 0.975 209 S HN 0.732 nan 8.310 nan 0.000 0.607 210 D N -0.156 120.299 120.400 0.091 0.000 2.587 210 D HA 0.485 5.125 4.640 0.000 0.000 0.233 210 D C -0.104 176.262 176.300 0.110 0.000 1.213 210 D CA -0.307 53.752 54.000 0.098 0.000 0.827 210 D CB 0.267 41.130 40.800 0.105 0.000 1.006 210 D HN 0.266 nan 8.370 nan 0.000 0.490 211 V N -0.127 119.846 119.914 0.099 0.000 2.903 211 V HA 0.182 4.303 4.120 0.000 0.000 0.289 211 V C -1.079 175.074 176.094 0.099 0.000 1.355 211 V CA -0.966 61.398 62.300 0.107 0.000 0.953 211 V CB 2.588 34.464 31.823 0.088 0.000 1.102 211 V HN -0.036 nan 8.190 nan 0.000 0.435 212 V N 6.301 126.278 119.914 0.105 0.000 2.347 212 V HA 0.726 4.846 4.120 0.000 0.000 0.280 212 V C -0.384 175.777 176.094 0.111 0.000 1.021 212 V CA -0.350 62.013 62.300 0.104 0.000 0.847 212 V CB 1.387 33.270 31.823 0.100 0.000 0.990 212 V HN 0.684 nan 8.190 nan 0.000 0.444 213 L N 4.580 125.872 121.223 0.115 0.000 2.643 213 L HA 0.863 5.203 4.340 0.000 0.000 0.257 213 L C -0.383 176.573 176.870 0.144 0.000 0.922 213 L CA -0.139 54.775 54.840 0.124 0.000 0.909 213 L CB 2.071 44.188 42.059 0.097 0.000 1.424 213 L HN 0.692 nan 8.230 nan 0.000 0.422 214 G N 2.696 111.610 108.800 0.190 0.000 2.481 214 G HA2 0.751 4.712 3.960 0.000 0.000 0.315 214 G HA3 0.751 4.712 3.960 0.000 0.000 0.315 214 G C -1.201 173.861 174.900 0.270 0.000 1.231 214 G CA -0.277 44.962 45.100 0.232 0.000 0.968 214 G HN 0.977 nan 8.290 nan 0.000 0.482 215 V N -0.856 119.217 119.914 0.264 0.000 3.206 215 V HA 0.882 5.003 4.120 0.000 0.000 0.305 215 V C -0.478 175.782 176.094 0.276 0.000 1.257 215 V CA -1.053 61.396 62.300 0.247 0.000 1.057 215 V CB 1.522 33.423 31.823 0.131 0.000 1.075 215 V HN 1.246 nan 8.190 nan 0.000 0.443 216 L N -0.377 121.001 121.223 0.259 0.000 2.403 216 L HA 1.117 5.457 4.340 0.000 0.000 0.253 216 L C -0.814 176.166 176.870 0.183 0.000 1.045 216 L CA -0.610 54.360 54.840 0.216 0.000 0.845 216 L CB 1.758 43.964 42.059 0.245 0.000 1.447 216 L HN 1.447 nan 8.230 nan 0.000 0.411 217 A N 0.690 123.596 122.820 0.143 0.000 2.574 217 A HA 0.907 5.227 4.320 0.000 0.000 0.297 217 A C -0.723 176.927 177.584 0.110 0.000 1.062 217 A CA 0.047 52.157 52.037 0.123 0.000 0.686 217 A CB 1.843 20.899 19.000 0.092 0.000 1.285 217 A HN 1.126 nan 8.150 nan 0.000 0.403 218 T N -1.590 113.045 114.554 0.135 0.000 2.885 218 T HA 0.455 4.806 4.350 0.000 0.000 0.322 218 T C -0.170 174.657 174.700 0.212 0.000 1.387 218 T CA -0.624 61.556 62.100 0.133 0.000 1.041 218 T CB 1.221 70.165 68.868 0.126 0.000 1.287 218 T HN 0.426 nan 8.240 nan 0.000 0.491 219 N N 0.163 118.959 118.700 0.161 0.000 2.325 219 N HA 0.127 4.867 4.740 0.000 0.000 0.182 219 N C 0.334 175.989 175.510 0.241 0.000 1.088 219 N CA -0.174 52.991 53.050 0.192 0.000 0.879 219 N CB 0.202 38.735 38.487 0.076 0.000 0.983 219 N HN 0.697 nan 8.380 nan 0.000 0.471 220 N N 1.537 120.318 118.700 0.136 0.000 2.402 220 N HA 0.015 4.755 4.740 0.000 0.000 0.252 220 N C 0.995 176.464 175.510 -0.068 0.000 1.118 220 N CA -0.170 52.912 53.050 0.054 0.000 0.945 220 N CB 0.566 39.073 38.487 0.035 0.000 1.147 220 N HN 0.052 nan 8.380 nan 0.000 0.495 221 K N 4.199 124.550 120.400 -0.082 0.000 2.063 221 K HA -0.080 4.240 4.320 0.000 0.000 0.208 221 K C -1.024 175.505 176.600 -0.118 0.000 1.048 221 K CA 1.354 57.496 56.287 -0.242 0.000 0.928 221 K CB -0.272 32.217 32.500 -0.018 0.000 0.713 221 K HN 0.460 nan 8.250 nan 0.000 0.442 222 P HA -0.171 nan 4.420 nan 0.000 0.214 222 P C 1.267 178.538 177.300 -0.048 0.000 1.162 222 P CA 0.874 63.947 63.100 -0.044 0.000 0.879 222 P CB -0.002 31.683 31.700 -0.026 0.000 0.786 223 L N -1.247 119.961 121.223 -0.025 0.000 2.081 223 L HA -0.199 4.141 4.340 0.000 0.000 0.212 223 L C 2.327 179.204 176.870 0.011 0.000 1.080 223 L CA 1.833 56.671 54.840 -0.003 0.000 0.754 223 L CB -1.642 40.428 42.059 0.018 0.000 0.893 223 L HN -0.012 nan 8.230 nan 0.000 0.433 224 Y N 0.194 120.400 120.300 -0.156 0.000 2.242 224 Y HA -0.161 4.390 4.550 0.001 0.000 0.291 224 Y C 2.338 178.178 175.900 -0.099 0.000 1.137 224 Y CA 1.955 59.950 58.100 -0.175 0.000 1.181 224 Y CB -0.192 37.962 38.460 -0.511 0.000 0.989 224 Y HN 0.377 nan 8.280 nan 0.000 0.527 225 E N -0.266 119.729 120.200 -0.342 0.000 2.107 225 E HA -0.131 4.219 4.350 0.000 0.000 0.191 225 E C 2.257 178.767 176.600 -0.149 0.000 0.982 225 E CA 0.803 57.011 56.400 -0.319 0.000 0.809 225 E CB 0.004 29.611 29.700 -0.154 0.000 0.756 225 E HN 0.433 nan 8.360 nan 0.000 0.459 226 R N 0.162 120.608 120.500 -0.090 0.000 2.064 226 R HA -0.135 4.205 4.340 0.000 0.000 0.228 226 R C 2.241 178.573 176.300 0.054 0.000 1.144 226 R CA 0.947 57.034 56.100 -0.023 0.000 0.932 226 R CB -0.448 29.831 30.300 -0.036 0.000 0.833 226 R HN 0.060 nan 8.270 nan 0.000 0.429 227 L N 1.491 122.727 121.223 0.022 0.000 2.034 227 L HA -0.304 4.036 4.340 0.000 0.000 0.217 227 L C 2.566 179.500 176.870 0.108 0.000 1.077 227 L CA 1.932 56.820 54.840 0.080 0.000 0.769 227 L CB -0.902 41.225 42.059 0.114 0.000 0.890 227 L HN 0.335 nan 8.230 nan 0.000 0.435 228 Q N -1.812 117.959 119.800 -0.047 0.000 2.291 228 Q HA -0.254 4.086 4.340 0.000 0.000 0.206 228 Q C 2.263 178.277 176.000 0.025 0.000 0.976 228 Q CA 1.456 57.214 55.803 -0.074 0.000 0.875 228 Q CB -0.278 28.235 28.738 -0.375 0.000 0.927 228 Q HN 0.467 nan 8.270 nan 0.000 0.450 229 F N 0.741 120.652 119.950 -0.065 0.000 2.074 229 F HA -0.110 4.417 4.527 0.000 0.000 0.293 229 F C 1.705 177.515 175.800 0.017 0.000 1.116 229 F CA 1.295 59.279 58.000 -0.027 0.000 1.212 229 F CB -0.258 38.719 39.000 -0.039 0.000 0.998 229 F HN 0.038 nan 8.300 nan 0.000 0.471 230 L N 0.359 121.691 121.223 0.182 0.000 2.081 230 L HA -0.300 4.040 4.340 0.000 0.000 0.212 230 L C 2.691 179.583 176.870 0.037 0.000 1.080 230 L CA 1.903 56.793 54.840 0.084 0.000 0.754 230 L CB -0.960 41.170 42.059 0.117 0.000 0.893 230 L HN 0.376 nan 8.230 nan 0.000 0.433 231 Q N 0.582 120.469 119.800 0.145 0.000 2.030 231 Q HA -0.294 4.046 4.340 0.000 0.000 0.204 231 Q C 1.944 177.994 176.000 0.083 0.000 0.986 231 Q CA 2.443 58.405 55.803 0.266 0.000 0.843 231 Q CB -0.131 28.805 28.738 0.331 0.000 0.904 231 Q HN 0.490 nan 8.270 nan 0.000 0.420 232 N N -0.575 118.105 118.700 -0.032 0.000 2.331 232 N HA -0.074 4.666 4.740 0.000 0.000 0.180 232 N C 1.336 176.761 175.510 -0.141 0.000 1.019 232 N CA 1.307 54.311 53.050 -0.077 0.000 0.881 232 N CB -0.051 38.367 38.487 -0.115 0.000 0.972 232 N HN 0.321 nan 8.380 nan 0.000 0.435 233 A N 0.368 123.029 122.820 -0.264 0.000 1.984 233 A HA 0.143 4.463 4.320 0.000 0.000 0.214 233 A C 2.090 179.617 177.584 -0.095 0.000 1.173 233 A CA 0.707 52.591 52.037 -0.255 0.000 0.673 233 A CB -0.600 18.117 19.000 -0.473 0.000 0.830 233 A HN 0.513 nan 8.150 nan 0.000 0.453 234 I N -4.075 116.470 120.570 -0.043 0.000 2.852 234 I HA 0.343 4.513 4.170 0.000 0.000 0.264 234 I C 1.423 177.558 176.117 0.031 0.000 1.179 234 I CA 0.885 62.187 61.300 0.003 0.000 1.480 234 I CB -0.333 37.676 38.000 0.015 0.000 1.111 234 I HN 0.363 nan 8.210 nan 0.000 0.441 235 G N 1.867 110.696 108.800 0.047 0.000 2.179 235 G HA2 -0.289 3.672 3.960 0.000 0.000 0.257 235 G HA3 -0.289 3.672 3.960 0.000 0.000 0.257 235 G C 0.546 175.508 174.900 0.103 0.000 1.010 235 G CA 0.208 45.351 45.100 0.073 0.000 0.736 235 G HN 0.945 nan 8.290 nan 0.000 0.513 236 A N 0.371 123.278 122.820 0.144 0.000 3.077 236 A HA 0.611 4.931 4.320 0.000 0.000 0.255 236 A C 0.931 178.673 177.584 0.263 0.000 1.728 236 A CA 0.390 52.529 52.037 0.170 0.000 1.383 236 A CB -0.792 18.291 19.000 0.138 0.000 1.097 236 A HN 1.374 nan 8.150 nan 0.000 0.634 237 I N -1.959 118.710 120.570 0.166 0.000 2.707 237 I HA 0.688 4.858 4.170 0.000 0.000 0.309 237 I C -2.449 173.720 176.117 0.087 0.000 1.001 237 I CA -2.859 58.508 61.300 0.111 0.000 1.129 237 I CB 2.012 40.038 38.000 0.044 0.000 1.308 237 I HN 0.099 nan 8.210 nan 0.000 0.466 238 P HA 0.126 nan 4.420 nan 0.000 0.278 238 P C -0.615 176.720 177.300 0.059 0.000 1.266 238 P CA -0.342 62.801 63.100 0.072 0.000 0.807 238 P CB 1.351 33.089 31.700 0.064 0.000 1.094 239 S N 0.158 115.907 115.700 0.082 0.000 2.586 239 S HA 0.309 4.779 4.470 0.000 0.000 0.274 239 S C -1.686 172.979 174.600 0.108 0.000 1.281 239 S CA -1.392 56.858 58.200 0.084 0.000 1.035 239 S CB 0.400 63.662 63.200 0.104 0.000 0.962 239 S HN 0.165 nan 8.310 nan 0.000 0.512 240 P HA -0.103 nan 4.420 nan 0.000 0.217 240 P C 0.951 178.351 177.300 0.167 0.000 1.148 240 P CA 1.010 64.165 63.100 0.092 0.000 0.834 240 P CB -0.042 31.683 31.700 0.043 0.000 0.783 241 F N 0.952 120.929 119.950 0.046 0.000 2.053 241 F HA -0.145 4.382 4.527 0.000 0.000 0.292 241 F C 1.731 177.635 175.800 0.172 0.000 1.125 241 F CA 1.637 59.689 58.000 0.087 0.000 1.193 241 F CB -0.847 38.169 39.000 0.027 0.000 0.996 241 F HN -0.228 nan 8.300 nan 0.000 0.470 242 D N 0.543 121.124 120.400 0.301 0.000 2.203 242 D HA -0.218 4.423 4.640 0.000 0.000 0.199 242 D C 2.207 178.546 176.300 0.065 0.000 0.997 242 D CA 1.478 55.578 54.000 0.167 0.000 0.863 242 D CB -0.547 40.367 40.800 0.191 0.000 0.928 242 D HN 0.410 nan 8.370 nan 0.000 0.458 243 A N -0.405 122.465 122.820 0.084 0.000 1.872 243 A HA -0.100 4.220 4.320 0.000 0.000 0.214 243 A C 2.160 179.785 177.584 0.069 0.000 1.187 243 A CA 1.255 53.325 52.037 0.056 0.000 0.614 243 A CB -1.244 17.789 19.000 0.056 0.000 0.826 243 A HN 0.440 nan 8.150 nan 0.000 0.442 244 W N 0.297 121.538 121.300 -0.098 0.000 2.355 244 W HA -0.155 4.505 4.660 0.000 0.000 0.309 244 W C 1.660 178.073 176.519 -0.177 0.000 1.206 244 W CA 1.780 59.059 57.345 -0.110 0.000 1.284 244 W CB -0.305 29.055 29.460 -0.167 0.000 1.145 244 W HN 0.260 nan 8.180 nan 0.000 0.502 245 L N 0.758 121.904 121.223 -0.129 0.000 2.083 245 L HA -0.189 4.152 4.340 0.000 0.000 0.209 245 L C 2.440 179.135 176.870 -0.291 0.000 1.083 245 L CA 2.637 57.263 54.840 -0.356 0.000 0.752 245 L CB -1.135 40.727 42.059 -0.328 0.000 0.899 245 L HN -0.023 nan 8.230 nan 0.000 0.433 246 T N -2.358 112.110 114.554 -0.143 0.000 2.737 246 T HA -0.219 4.132 4.350 0.000 0.000 0.265 246 T C 1.828 176.483 174.700 -0.075 0.000 1.038 246 T CA 1.422 63.478 62.100 -0.073 0.000 1.144 246 T CB -0.461 68.396 68.868 -0.019 0.000 0.866 246 T HN 0.389 nan 8.240 nan 0.000 0.434 247 H N 1.746 120.675 119.070 -0.235 0.000 2.319 247 H HA 0.006 4.562 4.556 0.001 0.000 0.299 247 H C 2.471 177.593 175.328 -0.343 0.000 1.092 247 H CA 1.851 57.747 56.048 -0.252 0.000 1.302 247 H CB -0.322 29.285 29.762 -0.257 0.000 1.373 247 H HN 0.271 nan 8.280 nan 0.000 0.497 248 R N -0.328 119.868 120.500 -0.507 0.000 2.083 248 R HA -0.102 4.238 4.340 0.000 0.000 0.237 248 R C 2.506 178.602 176.300 -0.340 0.000 1.137 248 R CA 1.621 57.355 56.100 -0.611 0.000 0.951 248 R CB -0.709 29.028 30.300 -0.938 0.000 0.851 248 R HN 0.422 nan 8.270 nan 0.000 0.434 249 G N 1.221 109.872 108.800 -0.248 0.000 2.471 249 G HA2 -0.216 3.745 3.960 0.000 0.000 0.219 249 G HA3 -0.216 3.745 3.960 0.000 0.000 0.219 249 G C 1.444 176.343 174.900 -0.002 0.000 1.125 249 G CA 0.625 45.674 45.100 -0.085 0.000 0.775 249 G HN 0.435 nan 8.290 nan 0.000 0.548 250 L N -0.417 120.803 121.223 -0.004 0.000 2.240 250 L HA 0.153 4.494 4.340 0.000 0.000 0.211 250 L C 2.241 179.148 176.870 0.061 0.000 1.106 250 L CA 0.919 55.792 54.840 0.055 0.000 0.793 250 L CB -0.219 41.886 42.059 0.076 0.000 0.927 250 L HN -0.023 nan 8.230 nan 0.000 0.446 251 K N 0.479 120.871 120.400 -0.014 0.000 2.442 251 K HA -0.112 4.208 4.320 0.000 0.000 0.200 251 K C 1.352 177.956 176.600 0.006 0.000 1.045 251 K CA 1.640 57.916 56.287 -0.018 0.000 0.937 251 K CB -0.437 31.985 32.500 -0.130 0.000 0.757 251 K HN 0.657 nan 8.250 nan 0.000 0.474 252 T N -2.607 111.916 114.554 -0.052 0.000 3.145 252 T HA 0.138 4.488 4.350 0.000 0.000 0.281 252 T C 1.370 175.940 174.700 -0.216 0.000 1.003 252 T CA -0.410 61.567 62.100 -0.205 0.000 0.901 252 T CB 0.029 68.816 68.868 -0.135 0.000 1.112 252 T HN -0.042 nan 8.240 nan 0.000 0.535 253 L N 2.651 123.856 121.223 -0.030 0.000 2.042 253 L HA -0.123 4.218 4.340 0.000 0.000 0.210 253 L C 2.394 179.182 176.870 -0.137 0.000 1.076 253 L CA 2.507 57.358 54.840 0.019 0.000 0.749 253 L CB -0.654 41.517 42.059 0.187 0.000 0.893 253 L HN 0.673 nan 8.230 nan 0.000 0.432 254 H N -2.479 116.456 119.070 -0.224 0.000 2.357 254 H HA -0.080 4.476 4.556 0.000 0.000 0.301 254 H C 2.045 177.014 175.328 -0.598 0.000 1.082 254 H CA 1.506 57.095 56.048 -0.764 0.000 1.342 254 H CB -0.710 28.682 29.762 -0.616 0.000 1.389 254 H HN 0.353 nan 8.280 nan 0.000 0.511 255 L N 0.406 121.189 121.223 -0.733 0.000 2.027 255 L HA -0.075 4.266 4.340 0.000 0.000 0.206 255 L C 2.832 179.544 176.870 -0.262 0.000 1.074 255 L CA 1.334 55.917 54.840 -0.428 0.000 0.745 255 L CB -0.427 41.387 42.059 -0.408 0.000 0.898 255 L HN 0.269 nan 8.230 nan 0.000 0.433 256 R N -0.374 119.989 120.500 -0.229 0.000 2.083 256 R HA -0.141 4.199 4.340 0.000 0.000 0.237 256 R C 2.233 178.500 176.300 -0.055 0.000 1.137 256 R CA 1.394 57.421 56.100 -0.121 0.000 0.951 256 R CB -0.574 29.672 30.300 -0.091 0.000 0.851 256 R HN 0.194 nan 8.270 nan 0.000 0.434 257 V N 0.721 120.601 119.914 -0.057 0.000 2.323 257 V HA -0.190 3.930 4.120 0.000 0.000 0.244 257 V C 2.358 178.478 176.094 0.043 0.000 1.041 257 V CA 1.615 63.940 62.300 0.041 0.000 1.025 257 V CB -0.458 31.411 31.823 0.077 0.000 0.656 257 V HN 0.203 nan 8.190 nan 0.000 0.451 258 R N 0.342 120.807 120.500 -0.059 0.000 2.119 258 R HA -0.254 4.087 4.340 0.000 0.000 0.246 258 R C 2.279 178.603 176.300 0.040 0.000 1.146 258 R CA 2.278 58.400 56.100 0.036 0.000 0.962 258 R CB -0.557 29.703 30.300 -0.068 0.000 0.863 258 R HN 0.544 nan 8.270 nan 0.000 0.442 259 Q N -0.333 119.463 119.800 -0.007 0.000 1.965 259 Q HA 0.004 4.345 4.340 0.000 0.000 0.200 259 Q C 1.975 177.995 176.000 0.034 0.000 0.981 259 Q CA 2.416 58.221 55.803 0.002 0.000 0.834 259 Q CB -0.748 27.971 28.738 -0.031 0.000 0.900 259 Q HN 0.380 nan 8.270 nan 0.000 0.426 260 A N 0.315 123.161 122.820 0.042 0.000 2.042 260 A HA -0.179 4.142 4.320 0.000 0.000 0.222 260 A C 2.195 179.851 177.584 0.120 0.000 1.167 260 A CA 2.178 54.261 52.037 0.077 0.000 0.649 260 A CB -1.139 17.930 19.000 0.114 0.000 0.809 260 A HN 0.542 nan 8.150 nan 0.000 0.457 261 A N -0.209 122.692 122.820 0.135 0.000 1.854 261 A HA 0.066 4.386 4.320 0.000 0.000 0.214 261 A C 2.106 179.797 177.584 0.177 0.000 1.192 261 A CA 1.261 53.413 52.037 0.192 0.000 0.611 261 A CB -0.626 18.480 19.000 0.177 0.000 0.832 261 A HN 0.459 nan 8.150 nan 0.000 0.442 262 L N -0.278 121.018 121.223 0.120 0.000 2.079 262 L HA -0.197 4.143 4.340 0.000 0.000 0.210 262 L C 2.816 179.721 176.870 0.059 0.000 1.081 262 L CA 1.536 56.431 54.840 0.092 0.000 0.752 262 L CB -0.634 41.464 42.059 0.065 0.000 0.896 262 L HN 0.330 nan 8.230 nan 0.000 0.433 263 S N -0.202 115.525 115.700 0.045 0.000 2.355 263 S HA -0.117 4.353 4.470 0.000 0.000 0.222 263 S C 2.230 176.823 174.600 -0.011 0.000 1.031 263 S CA 1.177 59.388 58.200 0.019 0.000 0.993 263 S CB -0.213 62.998 63.200 0.018 0.000 0.859 263 S HN 0.492 nan 8.310 nan 0.000 0.453 264 A N 2.445 125.264 122.820 -0.002 0.000 1.908 264 A HA -0.185 4.135 4.320 0.000 0.000 0.218 264 A C 1.986 179.261 177.584 -0.516 0.000 1.181 264 A CA 1.757 53.699 52.037 -0.158 0.000 0.627 264 A CB -0.857 18.171 19.000 0.048 0.000 0.818 264 A HN 0.554 nan 8.150 nan 0.000 0.445 265 N N -0.067 118.507 118.700 -0.209 0.000 2.166 265 N HA -0.138 4.602 4.740 0.000 0.000 0.186 265 N C 1.574 177.029 175.510 -0.093 0.000 1.019 265 N CA 1.545 54.533 53.050 -0.104 0.000 0.856 265 N CB -0.198 38.429 38.487 0.232 0.000 0.993 265 N HN 0.551 nan 8.380 nan 0.000 0.426 266 K N 0.077 120.449 120.400 -0.046 0.000 2.288 266 K HA 0.081 4.402 4.320 0.000 0.000 0.201 266 K C 1.853 178.447 176.600 -0.010 0.000 1.048 266 K CA 0.514 56.796 56.287 -0.009 0.000 0.956 266 K CB 0.247 32.750 32.500 0.004 0.000 0.746 266 K HN 0.270 nan 8.250 nan 0.000 0.461 267 I N 0.212 120.742 120.570 -0.067 0.000 3.226 267 I HA -0.076 4.095 4.170 0.000 0.000 0.277 267 I C 2.143 178.219 176.117 -0.068 0.000 1.243 267 I CA 0.095 61.377 61.300 -0.031 0.000 1.459 267 I CB -0.050 37.927 38.000 -0.039 0.000 1.093 267 I HN 0.059 nan 8.210 nan 0.000 0.453 268 A N 1.453 124.151 122.820 -0.204 0.000 1.823 268 A HA -0.166 4.155 4.320 0.000 0.000 0.214 268 A C 2.122 179.666 177.584 -0.065 0.000 1.225 268 A CA 1.316 53.237 52.037 -0.194 0.000 0.604 268 A CB -0.749 18.069 19.000 -0.303 0.000 0.878 268 A HN 0.366 nan 8.150 nan 0.000 0.450 269 E N -0.947 119.242 120.200 -0.018 0.000 2.197 269 E HA -0.301 4.049 4.350 0.000 0.000 0.205 269 E C 1.694 178.294 176.600 0.001 0.000 1.029 269 E CA 1.697 58.101 56.400 0.008 0.000 0.828 269 E CB -0.523 29.198 29.700 0.035 0.000 0.737 269 E HN 0.693 nan 8.360 nan 0.000 0.464 270 F N 1.598 121.501 119.950 -0.079 0.000 2.060 270 F HA -0.132 4.395 4.527 0.000 0.000 0.295 270 F C 2.040 177.783 175.800 -0.095 0.000 1.120 270 F CA 1.318 59.273 58.000 -0.075 0.000 1.205 270 F CB -0.416 38.535 39.000 -0.080 0.000 0.986 270 F HN -0.138 nan 8.300 nan 0.000 0.470 271 L N 0.412 121.426 121.223 -0.347 0.000 2.263 271 L HA -0.183 4.157 4.340 0.000 0.000 0.216 271 L C 2.211 178.880 176.870 -0.334 0.000 1.111 271 L CA 1.026 55.585 54.840 -0.468 0.000 0.773 271 L CB -1.026 40.809 42.059 -0.373 0.000 0.906 271 L HN 0.365 nan 8.230 nan 0.000 0.439 272 A N -1.090 121.599 122.820 -0.218 0.000 2.411 272 A HA 0.512 4.832 4.320 0.000 0.000 0.251 272 A C 1.575 179.078 177.584 -0.136 0.000 1.317 272 A CA 0.760 52.722 52.037 -0.125 0.000 0.904 272 A CB -0.224 18.747 19.000 -0.048 0.000 0.993 272 A HN 0.330 nan 8.150 nan 0.000 0.504 273 A N -1.168 121.517 122.820 -0.224 0.000 2.530 273 A HA 0.216 4.536 4.320 0.000 0.000 0.214 273 A C 0.468 177.923 177.584 -0.215 0.000 1.352 273 A CA 0.217 52.147 52.037 -0.177 0.000 1.035 273 A CB 0.250 19.166 19.000 -0.141 0.000 1.296 273 A HN 0.276 nan 8.150 nan 0.000 0.563 274 D N 1.501 121.699 120.400 -0.337 0.000 2.517 274 D HA 0.345 4.986 4.640 0.000 0.000 0.220 274 D C 1.259 177.459 176.300 -0.166 0.000 1.158 274 D CA 0.627 54.453 54.000 -0.289 0.000 0.992 274 D CB 0.854 41.381 40.800 -0.454 0.000 1.058 274 D HN 0.273 nan 8.370 nan 0.000 0.516 275 K N 3.079 123.414 120.400 -0.108 0.000 2.280 275 K HA -0.145 4.176 4.320 0.000 0.000 0.202 275 K C 1.561 178.131 176.600 -0.050 0.000 1.047 275 K CA 0.844 57.091 56.287 -0.067 0.000 0.942 275 K CB -0.222 32.248 32.500 -0.049 0.000 0.739 275 K HN 0.368 nan 8.250 nan 0.000 0.457 276 E N 1.096 121.265 120.200 -0.052 0.000 1.997 276 E HA -0.098 4.252 4.350 0.000 0.000 0.196 276 E C 1.605 178.193 176.600 -0.021 0.000 0.990 276 E CA 1.420 57.802 56.400 -0.030 0.000 0.845 276 E CB -0.400 29.287 29.700 -0.022 0.000 0.795 276 E HN 0.741 nan 8.360 nan 0.000 0.479 277 N N 0.348 119.038 118.700 -0.017 0.000 2.461 277 N HA 0.003 4.744 4.740 0.000 0.000 0.188 277 N C -0.284 175.238 175.510 0.019 0.000 1.134 277 N CA -0.070 52.985 53.050 0.008 0.000 0.878 277 N CB 0.966 39.476 38.487 0.037 0.000 0.972 277 N HN -0.103 nan 8.380 nan 0.000 0.456 278 V N 1.808 121.717 119.914 -0.008 0.000 2.334 278 V HA 0.111 4.231 4.120 0.000 0.000 0.281 278 V C 1.227 177.336 176.094 0.024 0.000 1.016 278 V CA -0.318 62.001 62.300 0.031 0.000 0.832 278 V CB 1.604 33.400 31.823 -0.044 0.000 0.999 278 V HN -0.129 nan 8.190 nan 0.000 0.439 279 V N 3.879 123.819 119.914 0.043 0.000 2.238 279 V HA 0.078 4.198 4.120 0.000 0.000 0.235 279 V C 1.147 177.270 176.094 0.048 0.000 1.037 279 V CA 1.835 64.153 62.300 0.030 0.000 0.991 279 V CB -0.259 31.576 31.823 0.021 0.000 0.638 279 V HN 0.881 nan 8.190 nan 0.000 0.457 280 A N -0.638 122.230 122.820 0.080 0.000 2.354 280 A HA 0.727 5.048 4.320 0.000 0.000 0.321 280 A C -1.105 176.558 177.584 0.132 0.000 1.125 280 A CA -0.388 51.700 52.037 0.086 0.000 0.799 280 A CB 1.820 20.872 19.000 0.086 0.000 1.293 280 A HN 0.191 nan 8.150 nan 0.000 0.452 281 V N 2.004 121.987 119.914 0.114 0.000 2.709 281 V HA 0.401 4.521 4.120 0.000 0.000 0.308 281 V C -1.025 175.171 176.094 0.170 0.000 1.062 281 V CA -0.961 61.431 62.300 0.153 0.000 0.901 281 V CB 2.107 33.983 31.823 0.088 0.000 1.003 281 V HN 0.860 nan 8.190 nan 0.000 0.425 282 N N 3.858 122.690 118.700 0.220 0.000 2.564 282 N HA 0.412 5.153 4.740 0.000 0.000 0.248 282 N C -1.590 174.135 175.510 0.358 0.000 0.986 282 N CA -0.273 52.932 53.050 0.259 0.000 0.921 282 N CB 1.754 40.362 38.487 0.201 0.000 1.136 282 N HN 0.767 nan 8.380 nan 0.000 0.509 283 Y N 2.916 123.344 120.300 0.213 0.000 2.294 283 Y HA 0.326 4.876 4.550 0.000 0.000 0.329 283 Y C -2.175 173.729 175.900 0.006 0.000 1.135 283 Y CA -1.818 56.348 58.100 0.110 0.000 1.213 283 Y CB 1.726 40.242 38.460 0.093 0.000 1.141 283 Y HN 0.276 nan 8.280 nan 0.000 0.446 284 P HA -0.159 nan 4.420 nan 0.000 0.220 284 P C 1.316 178.256 177.300 -0.600 0.000 1.142 284 P CA 2.193 64.656 63.100 -1.063 0.000 0.801 284 P CB 0.259 31.450 31.700 -0.848 0.000 0.764 285 G N -1.708 106.693 108.800 -0.665 0.000 2.712 285 G HA2 0.011 3.971 3.960 0.000 0.000 0.212 285 G HA3 0.011 3.971 3.960 0.000 0.000 0.212 285 G C 0.393 175.462 174.900 0.281 0.000 1.142 285 G CA -0.119 44.883 45.100 -0.164 0.000 0.789 285 G HN 0.225 nan 8.290 nan 0.000 0.535 286 L N 0.629 122.016 121.223 0.274 0.000 2.349 286 L HA 0.227 4.567 4.340 0.000 0.000 0.275 286 L C 1.197 178.048 176.870 -0.031 0.000 1.115 286 L CA -0.439 54.510 54.840 0.181 0.000 0.820 286 L CB 1.416 43.594 42.059 0.199 0.000 1.135 286 L HN 0.046 nan 8.230 nan 0.000 0.445 287 K N 0.533 120.679 120.400 -0.425 0.000 2.574 287 K HA -0.067 4.253 4.320 0.000 0.000 0.193 287 K C 1.206 177.531 176.600 -0.458 0.000 1.035 287 K CA 0.966 56.612 56.287 -1.069 0.000 0.982 287 K CB -0.150 31.907 32.500 -0.739 0.000 0.795 287 K HN 0.748 nan 8.250 nan 0.000 0.491 288 T N -2.814 111.648 114.554 -0.153 0.000 3.186 288 T HA 0.028 4.379 4.350 0.000 0.000 0.257 288 T C -0.002 174.727 174.700 0.048 0.000 1.029 288 T CA -0.495 61.578 62.100 -0.044 0.000 0.916 288 T CB -0.347 68.508 68.868 -0.022 0.000 1.041 288 T HN 0.104 nan 8.240 nan 0.000 0.562 289 H N 2.024 121.120 119.070 0.043 0.000 2.646 289 H HA 0.308 4.864 4.556 0.000 0.000 0.325 289 H C -1.587 173.786 175.328 0.075 0.000 1.075 289 H CA -1.601 54.502 56.048 0.092 0.000 1.421 289 H CB 1.220 31.074 29.762 0.153 0.000 1.461 289 H HN -0.108 nan 8.280 nan 0.000 0.525 290 P HA -0.242 nan 4.420 nan 0.000 0.220 290 P C -0.229 177.048 177.300 -0.040 0.000 1.155 290 P CA 1.740 64.720 63.100 -0.200 0.000 0.880 290 P CB 0.253 31.766 31.700 -0.311 0.000 0.790 291 N N -2.982 115.765 118.700 0.078 0.000 2.480 291 N HA 0.052 4.793 4.740 0.000 0.000 0.281 291 N C 0.505 176.109 175.510 0.156 0.000 1.381 291 N CA -0.260 52.870 53.050 0.133 0.000 0.903 291 N CB -0.131 38.416 38.487 0.100 0.000 1.274 291 N HN 0.204 nan 8.380 nan 0.000 0.505 292 Y N 2.778 123.135 120.300 0.094 0.000 2.483 292 Y HA -0.194 4.357 4.550 0.001 0.000 0.291 292 Y C 2.059 177.928 175.900 -0.051 0.000 1.143 292 Y CA 1.468 59.564 58.100 -0.006 0.000 1.289 292 Y CB 0.183 38.655 38.460 0.020 0.000 0.983 292 Y HN 0.187 nan 8.280 nan 0.000 0.556 293 D N -1.404 119.040 120.400 0.074 0.000 2.183 293 D HA -0.136 4.504 4.640 0.000 0.000 0.203 293 D C 1.829 178.086 176.300 -0.073 0.000 0.969 293 D CA 1.442 55.457 54.000 0.026 0.000 0.842 293 D CB -0.654 40.174 40.800 0.046 0.000 0.957 293 D HN 0.339 nan 8.370 nan 0.000 0.484 294 V N 0.834 120.687 119.914 -0.102 0.000 2.788 294 V HA -0.118 4.002 4.120 0.000 0.000 0.251 294 V C 2.858 178.801 176.094 -0.252 0.000 1.068 294 V CA 0.564 62.784 62.300 -0.133 0.000 1.090 294 V CB 0.112 31.880 31.823 -0.092 0.000 0.710 294 V HN 0.075 nan 8.190 nan 0.000 0.467 295 V N 0.123 119.772 119.914 -0.442 0.000 2.358 295 V HA -0.210 3.910 4.120 0.000 0.000 0.246 295 V C 2.299 178.055 176.094 -0.563 0.000 1.047 295 V CA 1.818 63.638 62.300 -0.799 0.000 1.035 295 V CB -0.463 30.672 31.823 -1.147 0.000 0.658 295 V HN 0.446 nan 8.190 nan 0.000 0.452 296 L N 0.273 121.199 121.223 -0.495 0.000 2.191 296 L HA -0.173 4.167 4.340 0.000 0.000 0.212 296 L C 2.406 179.205 176.870 -0.119 0.000 1.103 296 L CA 1.619 56.296 54.840 -0.271 0.000 0.769 296 L CB -0.501 41.468 42.059 -0.151 0.000 0.908 296 L HN 0.484 nan 8.230 nan 0.000 0.438 297 K N -1.164 119.175 120.400 -0.101 0.000 2.352 297 K HA 0.020 4.341 4.320 0.000 0.000 0.194 297 K C 1.608 178.208 176.600 0.001 0.000 1.038 297 K CA 0.313 56.601 56.287 0.003 0.000 1.023 297 K CB 0.160 32.681 32.500 0.035 0.000 0.840 297 K HN 0.252 nan 8.250 nan 0.000 0.519 298 Q N -0.080 119.629 119.800 -0.153 0.000 2.369 298 Q HA 0.161 4.502 4.340 0.000 0.000 0.254 298 Q C -0.187 175.736 176.000 -0.129 0.000 0.858 298 Q CA -0.059 55.529 55.803 -0.358 0.000 0.961 298 Q CB 0.767 29.162 28.738 -0.571 0.000 1.119 298 Q HN 0.393 nan 8.270 nan 0.000 0.538 299 H N 1.165 120.078 119.070 -0.261 0.000 2.580 299 H HA 0.208 4.764 4.556 0.000 0.000 0.322 299 H C -0.123 175.094 175.328 -0.186 0.000 1.082 299 H CA -0.557 55.352 56.048 -0.232 0.000 1.383 299 H CB 0.988 30.593 29.762 -0.261 0.000 1.450 299 H HN 0.038 nan 8.280 nan 0.000 0.505 300 R N 2.990 123.419 120.500 -0.119 0.000 2.489 300 R HA -0.111 4.229 4.340 0.000 0.000 0.287 300 R C -0.388 175.840 176.300 -0.119 0.000 1.053 300 R CA -0.088 55.914 56.100 -0.162 0.000 1.036 300 R CB 0.182 30.265 30.300 -0.362 0.000 0.966 300 R HN 0.770 nan 8.270 nan 0.000 0.432 301 D N 2.749 123.107 120.400 -0.070 0.000 3.044 301 D HA -0.298 4.342 4.640 0.000 0.000 0.223 301 D C 0.403 176.695 176.300 -0.014 0.000 1.191 301 D CA 1.547 55.531 54.000 -0.027 0.000 0.881 301 D CB -0.935 39.857 40.800 -0.013 0.000 1.115 301 D HN 0.879 nan 8.370 nan 0.000 0.408 302 A N -1.495 121.299 122.820 -0.042 0.000 2.925 302 A HA -0.267 4.054 4.320 0.000 0.000 0.265 302 A C 0.635 178.188 177.584 -0.051 0.000 1.419 302 A CA 0.963 52.945 52.037 -0.092 0.000 0.807 302 A CB -2.032 16.923 19.000 -0.075 0.000 1.043 302 A HN 0.467 nan 8.150 nan 0.000 0.600 303 L N -1.161 120.064 121.223 0.003 0.000 2.456 303 L HA 0.344 4.685 4.340 0.000 0.000 0.272 303 L C 1.757 178.643 176.870 0.027 0.000 1.189 303 L CA 0.541 55.406 54.840 0.042 0.000 0.846 303 L CB 0.600 42.684 42.059 0.041 0.000 1.111 303 L HN 0.514 nan 8.230 nan 0.000 0.475 304 G N 1.100 109.862 108.800 -0.063 0.000 2.777 304 G HA2 0.418 4.379 3.960 0.000 0.000 0.211 304 G HA3 0.418 4.379 3.960 0.000 0.000 0.211 304 G C 0.684 175.447 174.900 -0.228 0.000 1.149 304 G CA 0.541 45.361 45.100 -0.468 0.000 0.785 304 G HN 1.043 nan 8.290 nan 0.000 0.536 305 G N -1.544 107.283 108.800 0.045 0.000 2.610 305 G HA2 0.329 4.290 3.960 0.000 0.000 0.304 305 G HA3 0.329 4.290 3.960 0.000 0.000 0.304 305 G C 0.489 175.546 174.900 0.263 0.000 1.309 305 G CA -0.179 44.974 45.100 0.088 0.000 0.906 305 G HN 1.049 nan 8.290 nan 0.000 0.521 306 G N -0.854 108.090 108.800 0.240 0.000 3.805 306 G HA2 0.523 4.483 3.960 0.000 0.000 0.290 306 G HA3 0.523 4.483 3.960 0.000 0.000 0.290 306 G C 0.296 175.361 174.900 0.275 0.000 1.077 306 G CA 0.095 45.369 45.100 0.289 0.000 0.852 306 G HN 0.484 nan 8.290 nan 0.000 0.531 307 M N 1.263 121.034 119.600 0.286 0.000 2.190 307 M HA 0.531 5.011 4.480 0.000 0.000 0.312 307 M C -0.948 175.537 176.300 0.309 0.000 0.990 307 M CA -0.766 54.661 55.300 0.212 0.000 0.927 307 M CB 1.675 34.322 32.600 0.079 0.000 1.571 307 M HN -0.101 nan 8.290 nan 0.000 0.427 308 I N 1.251 121.969 120.570 0.248 0.000 2.530 308 I HA 0.478 4.648 4.170 0.000 0.000 0.297 308 I C -0.030 176.231 176.117 0.240 0.000 1.011 308 I CA -0.525 60.925 61.300 0.249 0.000 1.107 308 I CB 2.338 40.390 38.000 0.086 0.000 1.285 308 I HN 0.641 nan 8.210 nan 0.000 0.436 309 S N 6.677 122.533 115.700 0.261 0.000 2.532 309 S HA 0.816 5.286 4.470 0.000 0.000 0.299 309 S C -0.966 173.816 174.600 0.304 0.000 1.105 309 S CA -0.472 57.869 58.200 0.235 0.000 1.018 309 S CB 0.812 64.111 63.200 0.165 0.000 1.021 309 S HN 0.492 nan 8.310 nan 0.000 0.483 310 F N 2.613 122.557 119.950 -0.010 0.000 2.686 310 F HA 0.775 5.302 4.527 0.001 0.000 0.311 310 F C -1.207 174.562 175.800 -0.051 0.000 1.128 310 F CA -1.280 56.700 58.000 -0.034 0.000 0.946 310 F CB 1.242 40.194 39.000 -0.079 0.000 1.336 310 F HN 0.616 nan 8.300 nan 0.000 0.457 311 R N 3.386 123.784 120.500 -0.170 0.000 2.451 311 R HA 0.665 5.005 4.340 0.000 0.000 0.307 311 R C -0.793 175.417 176.300 -0.150 0.000 0.965 311 R CA -0.742 55.196 56.100 -0.269 0.000 0.865 311 R CB 1.491 31.773 30.300 -0.031 0.000 1.174 311 R HN 0.885 nan 8.270 nan 0.000 0.455 312 I N -0.112 120.291 120.570 -0.278 0.000 3.327 312 I HA 0.243 4.414 4.170 0.000 0.000 0.280 312 I C 0.868 176.951 176.117 -0.056 0.000 1.207 312 I CA -0.652 60.603 61.300 -0.074 0.000 1.280 312 I CB 0.224 38.158 38.000 -0.109 0.000 1.417 312 I HN 0.716 nan 8.210 nan 0.000 0.639 313 K N 2.650 123.039 120.400 -0.020 0.000 3.006 313 K HA 0.573 4.893 4.320 0.000 0.000 0.265 313 K C 0.088 176.667 176.600 -0.035 0.000 1.279 313 K CA 0.336 56.608 56.287 -0.025 0.000 1.229 313 K CB -0.893 31.601 32.500 -0.011 0.000 1.555 313 K HN 1.011 nan 8.250 nan 0.000 0.300 314 G N -1.209 107.556 108.800 -0.057 0.000 2.529 314 G HA2 0.671 4.631 3.960 0.000 0.000 0.238 314 G HA3 0.671 4.631 3.960 0.000 0.000 0.238 314 G C -0.243 174.609 174.900 -0.081 0.000 1.207 314 G CA 0.220 45.286 45.100 -0.056 0.000 0.928 314 G HN 1.025 nan 8.290 nan 0.000 0.495 315 G N -2.350 106.408 108.800 -0.070 0.000 2.695 315 G HA2 0.654 4.615 3.960 0.000 0.000 0.290 315 G HA3 0.654 4.615 3.960 0.000 0.000 0.290 315 G C 1.044 175.905 174.900 -0.064 0.000 1.410 315 G CA 1.106 46.156 45.100 -0.083 0.000 0.844 315 G HN 1.877 nan 8.290 nan 0.000 0.478 316 A N 0.075 122.854 122.820 -0.067 0.000 1.629 316 A HA -0.348 3.972 4.320 0.000 0.000 0.323 316 A C 2.177 179.745 177.584 -0.026 0.000 3.767 316 A CA 2.993 55.002 52.037 -0.045 0.000 0.895 316 A CB -1.128 17.849 19.000 -0.037 0.000 0.766 316 A HN 0.712 nan 8.150 nan 0.000 0.562 317 E N -0.763 119.426 120.200 -0.019 0.000 2.007 317 E HA -0.153 4.197 4.350 0.000 0.000 0.203 317 E C 2.435 179.043 176.600 0.012 0.000 1.020 317 E CA 1.484 57.883 56.400 -0.001 0.000 0.845 317 E CB -1.393 28.305 29.700 -0.002 0.000 0.779 317 E HN 0.981 nan 8.360 nan 0.000 0.466 318 A N 1.678 124.503 122.820 0.008 0.000 1.985 318 A HA -0.286 4.034 4.320 0.000 0.000 0.223 318 A C 2.397 180.008 177.584 0.046 0.000 1.189 318 A CA 3.253 55.307 52.037 0.028 0.000 0.658 318 A CB -0.833 18.165 19.000 -0.003 0.000 0.820 318 A HN 0.352 nan 8.150 nan 0.000 0.464 319 A N -1.888 120.928 122.820 -0.007 0.000 1.855 319 A HA 0.054 4.374 4.320 0.000 0.000 0.213 319 A C 2.433 180.058 177.584 0.068 0.000 1.195 319 A CA 1.754 53.783 52.037 -0.014 0.000 0.610 319 A CB -1.005 17.944 19.000 -0.084 0.000 0.837 319 A HN 0.482 nan 8.150 nan 0.000 0.444 320 S N -0.568 115.155 115.700 0.039 0.000 2.400 320 S HA -0.183 4.287 4.470 0.000 0.000 0.232 320 S C 2.051 176.691 174.600 0.067 0.000 1.025 320 S CA 2.022 60.249 58.200 0.046 0.000 0.993 320 S CB -0.290 62.924 63.200 0.024 0.000 0.808 320 S HN 0.548 nan 8.310 nan 0.000 0.478 321 K N 0.895 121.341 120.400 0.077 0.000 1.965 321 K HA -0.084 4.236 4.320 0.000 0.000 0.214 321 K C 1.650 178.318 176.600 0.114 0.000 1.046 321 K CA 1.888 58.225 56.287 0.083 0.000 0.944 321 K CB -0.988 31.565 32.500 0.088 0.000 0.726 321 K HN 0.284 nan 8.250 nan 0.000 0.441 322 F N 1.168 121.125 119.950 0.012 0.000 2.085 322 F HA -0.295 4.232 4.527 0.000 0.000 0.299 322 F C 1.835 177.651 175.800 0.026 0.000 1.096 322 F CA 2.137 60.153 58.000 0.027 0.000 1.227 322 F CB -0.782 38.239 39.000 0.034 0.000 0.983 322 F HN 0.202 nan 8.300 nan 0.000 0.482 323 A N -1.560 121.368 122.820 0.179 0.000 2.272 323 A HA -0.085 4.235 4.320 0.000 0.000 0.213 323 A C 1.977 179.571 177.584 0.016 0.000 1.183 323 A CA 1.922 54.015 52.037 0.094 0.000 0.719 323 A CB -0.636 18.427 19.000 0.105 0.000 0.771 323 A HN 0.490 nan 8.150 nan 0.000 0.484 324 S N -1.999 113.691 115.700 -0.016 0.000 3.313 324 S HA 0.019 4.489 4.470 0.000 0.000 0.247 324 S C 1.941 176.509 174.600 -0.053 0.000 1.058 324 S CA 0.443 58.630 58.200 -0.020 0.000 0.794 324 S CB -0.179 63.021 63.200 0.001 0.000 0.842 324 S HN 0.508 nan 8.310 nan 0.000 0.526 325 S N 2.735 118.397 115.700 -0.064 0.000 2.400 325 S HA -0.120 4.350 4.470 0.000 0.000 0.234 325 S C 1.165 175.695 174.600 -0.116 0.000 1.049 325 S CA 1.589 59.744 58.200 -0.074 0.000 1.039 325 S CB -1.104 62.060 63.200 -0.060 0.000 0.856 325 S HN 0.833 nan 8.310 nan 0.000 0.465 326 T N 0.713 115.138 114.554 -0.214 0.000 2.939 326 T HA 0.060 4.410 4.350 0.000 0.000 0.312 326 T C 0.742 175.402 174.700 -0.068 0.000 1.064 326 T CA -0.000 61.978 62.100 -0.202 0.000 1.136 326 T CB 0.823 69.543 68.868 -0.246 0.000 1.035 326 T HN 0.364 nan 8.240 nan 0.000 0.538 327 R N 1.376 121.859 120.500 -0.028 0.000 2.164 327 R HA 0.257 4.598 4.340 0.000 0.000 0.198 327 R C 2.103 178.397 176.300 -0.009 0.000 1.028 327 R CA 0.019 56.109 56.100 -0.017 0.000 1.083 327 R CB -0.015 30.273 30.300 -0.021 0.000 1.026 327 R HN 0.730 nan 8.270 nan 0.000 0.514 328 L N 0.129 121.356 121.223 0.008 0.000 2.127 328 L HA 0.141 4.481 4.340 0.000 0.000 0.203 328 L C 0.193 176.984 176.870 -0.132 0.000 1.080 328 L CA 0.341 55.139 54.840 -0.071 0.000 0.768 328 L CB -0.127 41.867 42.059 -0.108 0.000 0.924 328 L HN 0.010 nan 8.230 nan 0.000 0.444 329 F N 0.993 120.903 119.950 -0.067 0.000 2.466 329 F HA 0.078 4.606 4.527 0.000 0.000 0.363 329 F C 0.838 176.615 175.800 -0.040 0.000 1.109 329 F CA -0.082 57.893 58.000 -0.042 0.000 1.161 329 F CB 0.239 39.221 39.000 -0.029 0.000 1.117 329 F HN -0.207 nan 8.300 nan 0.000 0.539 330 T N 5.958 120.550 114.554 0.064 0.000 2.737 330 T HA 0.203 4.553 4.350 0.000 0.000 0.296 330 T C -0.132 174.613 174.700 0.075 0.000 0.922 330 T CA -0.421 61.706 62.100 0.046 0.000 1.079 330 T CB 0.262 69.132 68.868 0.003 0.000 0.892 330 T HN 0.381 nan 8.240 nan 0.000 0.514 331 L N 4.547 125.809 121.223 0.066 0.000 2.410 331 L HA 0.548 4.888 4.340 0.000 0.000 0.273 331 L C 0.169 177.068 176.870 0.048 0.000 1.144 331 L CA 0.716 55.596 54.840 0.066 0.000 0.863 331 L CB -0.599 41.490 42.059 0.050 0.000 1.140 331 L HN 0.851 nan 8.230 nan 0.000 0.463 332 A N 3.628 126.479 122.820 0.052 0.000 5.813 332 A HA 0.613 4.934 4.320 0.000 0.000 0.186 332 A C -0.751 176.857 177.584 0.040 0.000 0.898 332 A CA -0.492 51.568 52.037 0.039 0.000 0.822 332 A CB 0.204 19.225 19.000 0.034 0.000 2.156 332 A HN 0.549 nan 8.150 nan 0.000 1.053 333 E N -0.493 119.732 120.200 0.040 0.000 2.524 333 E HA 0.634 4.984 4.350 0.000 0.000 0.219 333 E C 0.437 177.075 176.600 0.064 0.000 0.776 333 E CA 0.173 56.600 56.400 0.045 0.000 0.944 333 E CB 1.128 30.851 29.700 0.039 0.000 1.719 333 E HN 1.290 nan 8.360 nan 0.000 0.384 334 S N -1.483 114.278 115.700 0.102 0.000 3.160 334 S HA -0.239 4.231 4.470 0.000 0.000 0.634 334 S C 0.094 174.742 174.600 0.079 0.000 2.861 334 S CA 1.731 60.007 58.200 0.126 0.000 3.097 334 S CB -0.781 62.469 63.200 0.084 0.000 0.331 334 S HN 0.577 nan 8.310 nan 0.000 1.767 335 L N -3.377 117.862 121.223 0.027 0.000 2.951 335 L HA 0.695 5.035 4.340 0.000 0.000 0.230 335 L C 1.247 177.992 176.870 -0.208 0.000 0.840 335 L CA -0.315 54.496 54.840 -0.047 0.000 1.377 335 L CB -0.386 41.644 42.059 -0.049 0.000 1.599 335 L HN 1.735 nan 8.230 nan 0.000 0.447 336 G N 0.888 109.431 108.800 -0.427 0.000 2.306 336 G HA2 0.082 4.042 3.960 0.000 0.000 0.293 336 G HA3 0.082 4.042 3.960 0.000 0.000 0.293 336 G C 0.432 174.851 174.900 -0.802 0.000 0.764 336 G CA 0.814 45.083 45.100 -1.385 0.000 0.883 336 G HN 0.987 nan 8.290 nan 0.000 0.479 337 G N -1.416 107.153 108.800 -0.385 0.000 2.477 337 G HA2 0.493 4.453 3.960 0.000 0.000 0.304 337 G HA3 0.493 4.453 3.960 0.000 0.000 0.304 337 G C 1.082 175.834 174.900 -0.246 0.000 1.175 337 G CA -0.507 44.440 45.100 -0.256 0.000 0.907 337 G HN 0.284 nan 8.290 nan 0.000 0.509 338 I N -0.646 119.774 120.570 -0.250 0.000 2.454 338 I HA -0.031 4.139 4.170 0.000 0.000 0.254 338 I C 0.839 176.844 176.117 -0.188 0.000 1.156 338 I CA 0.785 61.925 61.300 -0.266 0.000 1.433 338 I CB 0.047 37.813 38.000 -0.389 0.000 1.082 338 I HN 0.514 nan 8.210 nan 0.000 0.432 339 E N 0.971 121.074 120.200 -0.161 0.000 2.191 339 E HA 0.218 4.568 4.350 0.000 0.000 0.274 339 E C -0.607 175.898 176.600 -0.159 0.000 0.948 339 E CA -0.630 55.680 56.400 -0.149 0.000 0.802 339 E CB 1.245 30.875 29.700 -0.116 0.000 1.137 339 E HN -0.076 nan 8.360 nan 0.000 0.397 340 S N 2.757 118.315 115.700 -0.236 0.000 2.544 340 S HA 0.185 4.656 4.470 0.000 0.000 0.290 340 S C 0.189 174.698 174.600 -0.151 0.000 1.276 340 S CA -0.044 57.958 58.200 -0.330 0.000 1.075 340 S CB -0.264 62.425 63.200 -0.852 0.000 0.849 340 S HN 0.354 nan 8.310 nan 0.000 0.494 341 L N 3.639 124.889 121.223 0.045 0.000 2.350 341 L HA 0.783 5.123 4.340 0.000 0.000 0.260 341 L C -0.632 176.412 176.870 0.291 0.000 1.015 341 L CA -1.020 53.904 54.840 0.140 0.000 0.821 341 L CB 1.679 43.777 42.059 0.065 0.000 1.370 341 L HN 0.555 nan 8.230 nan 0.000 0.416 342 L N 0.382 121.747 121.223 0.237 0.000 2.482 342 L HA 0.769 5.109 4.340 0.000 0.000 0.263 342 L C -1.527 175.430 176.870 0.144 0.000 0.957 342 L CA -0.187 54.788 54.840 0.224 0.000 0.836 342 L CB 2.462 44.677 42.059 0.260 0.000 1.324 342 L HN 0.761 nan 8.230 nan 0.000 0.406 343 E N 3.114 123.386 120.200 0.120 0.000 2.408 343 E HA 0.441 4.791 4.350 0.000 0.000 0.275 343 E C -1.975 174.667 176.600 0.069 0.000 0.935 343 E CA -0.626 55.823 56.400 0.081 0.000 0.775 343 E CB 3.005 32.740 29.700 0.058 0.000 1.277 343 E HN 0.552 nan 8.360 nan 0.000 0.455 344 V N 5.378 125.321 119.914 0.050 0.000 2.259 344 V HA 0.201 4.321 4.120 0.000 0.000 0.267 344 V C -1.343 174.779 176.094 0.047 0.000 1.051 344 V CA -1.457 60.867 62.300 0.039 0.000 0.830 344 V CB 0.883 32.722 31.823 0.026 0.000 1.080 344 V HN 0.576 nan 8.190 nan 0.000 0.467 345 P HA -0.366 nan 4.420 nan 0.000 0.221 345 P C 1.625 179.018 177.300 0.155 0.000 1.160 345 P CA 2.712 65.891 63.100 0.132 0.000 0.933 345 P CB 0.267 32.114 31.700 0.244 0.000 0.793 346 A N 0.129 123.034 122.820 0.141 0.000 1.870 346 A HA -0.266 4.054 4.320 0.000 0.000 0.219 346 A C 2.493 180.116 177.584 0.065 0.000 1.286 346 A CA 3.854 55.953 52.037 0.104 0.000 0.682 346 A CB -1.954 17.080 19.000 0.056 0.000 0.844 346 A HN 0.214 nan 8.150 nan 0.000 0.460 347 V N -2.576 117.358 119.914 0.034 0.000 2.265 347 V HA -0.258 3.862 4.120 0.000 0.000 0.224 347 V C 2.295 178.388 176.094 -0.003 0.000 1.023 347 V CA 2.059 64.367 62.300 0.014 0.000 1.011 347 V CB -1.497 30.332 31.823 0.011 0.000 0.651 347 V HN 0.575 nan 8.190 nan 0.000 0.466 348 M N 0.315 119.912 119.600 -0.006 0.000 2.270 348 M HA -0.247 4.233 4.480 0.000 0.000 0.254 348 M C 2.157 178.416 176.300 -0.069 0.000 1.072 348 M CA 3.172 58.459 55.300 -0.023 0.000 1.077 348 M CB -1.197 31.399 32.600 -0.008 0.000 1.288 348 M HN 0.681 nan 8.290 nan 0.000 0.424 349 T N -1.636 112.850 114.554 -0.114 0.000 3.139 349 T HA -0.013 4.337 4.350 0.000 0.000 0.226 349 T C 0.698 175.220 174.700 -0.295 0.000 1.010 349 T CA 0.342 62.276 62.100 -0.276 0.000 1.487 349 T CB -0.420 68.171 68.868 -0.463 0.000 1.204 349 T HN 0.324 nan 8.240 nan 0.000 0.437 350 H N 1.926 120.944 119.070 -0.088 0.000 4.524 350 H HA 0.127 4.683 4.556 0.000 0.000 0.196 350 H C 1.357 176.645 175.328 -0.067 0.000 1.267 350 H CA 0.146 56.144 56.048 -0.084 0.000 1.489 350 H CB -0.783 28.937 29.762 -0.069 0.000 1.733 350 H HN 0.486 nan 8.280 nan 0.000 0.815 351 G N 1.373 110.163 108.800 -0.016 0.000 2.648 351 G HA2 -0.097 3.863 3.960 0.000 0.000 0.217 351 G HA3 -0.097 3.863 3.960 0.000 0.000 0.217 351 G C 1.529 176.420 174.900 -0.016 0.000 1.386 351 G CA 0.229 45.321 45.100 -0.014 0.000 0.920 351 G HN 0.553 nan 8.290 nan 0.000 0.540 352 G N 0.328 109.109 108.800 -0.033 0.000 3.157 352 G HA2 0.307 4.267 3.960 0.000 0.000 0.232 352 G HA3 0.307 4.267 3.960 0.000 0.000 0.232 352 G C -0.144 174.724 174.900 -0.053 0.000 0.989 352 G CA 0.030 45.108 45.100 -0.037 0.000 1.826 352 G HN 0.362 nan 8.290 nan 0.000 0.580 353 I N 0.080 120.626 120.570 -0.040 0.000 2.540 353 I HA 0.188 4.358 4.170 0.000 0.000 0.280 353 I C -2.439 173.657 176.117 -0.034 0.000 1.083 353 I CA -1.974 59.294 61.300 -0.053 0.000 1.080 353 I CB 2.619 40.583 38.000 -0.060 0.000 1.205 353 I HN -0.101 nan 8.210 nan 0.000 0.459 354 P HA -0.116 nan 4.420 nan 0.000 0.265 354 P C 0.738 178.024 177.300 -0.022 0.000 1.167 354 P CA 0.183 63.268 63.100 -0.025 0.000 0.760 354 P CB 0.677 32.361 31.700 -0.026 0.000 0.783 355 K N 2.703 123.094 120.400 -0.014 0.000 2.520 355 K HA -0.269 4.051 4.320 0.000 0.000 0.198 355 K C 1.877 178.473 176.600 -0.007 0.000 1.045 355 K CA 1.812 58.095 56.287 -0.008 0.000 0.934 355 K CB -0.180 32.315 32.500 -0.009 0.000 0.766 355 K HN 0.523 nan 8.250 nan 0.000 0.483 356 E N 0.649 120.840 120.200 -0.015 0.000 2.021 356 E HA -0.219 4.131 4.350 0.000 0.000 0.200 356 E C 1.950 178.540 176.600 -0.017 0.000 1.015 356 E CA 1.724 58.115 56.400 -0.015 0.000 0.824 356 E CB -1.059 28.628 29.700 -0.023 0.000 0.762 356 E HN 0.586 nan 8.360 nan 0.000 0.454 357 A N 0.884 123.682 122.820 -0.036 0.000 1.898 357 A HA -0.065 4.256 4.320 0.000 0.000 0.216 357 A C 2.168 179.723 177.584 -0.048 0.000 1.181 357 A CA 1.202 53.208 52.037 -0.052 0.000 0.620 357 A CB -0.247 18.703 19.000 -0.084 0.000 0.819 357 A HN 0.422 nan 8.150 nan 0.000 0.442 358 R N 0.071 120.549 120.500 -0.037 0.000 3.425 358 R HA 0.033 4.373 4.340 0.000 0.000 0.213 358 R C -0.247 176.093 176.300 0.066 0.000 1.890 358 R CA 0.521 56.611 56.100 -0.016 0.000 1.589 358 R CB -0.188 30.109 30.300 -0.004 0.000 1.095 358 R HN 0.473 nan 8.270 nan 0.000 0.547 359 E N -1.803 118.442 120.200 0.075 0.000 2.439 359 E HA 0.077 4.428 4.350 0.000 0.000 0.185 359 E C 0.699 177.358 176.600 0.098 0.000 0.959 359 E CA 0.481 57.002 56.400 0.201 0.000 1.481 359 E CB 0.043 29.832 29.700 0.149 0.000 2.277 359 E HN 0.266 nan 8.360 nan 0.000 0.950 360 A N 0.926 123.753 122.820 0.010 0.000 1.908 360 A HA 0.049 4.370 4.320 0.000 0.000 0.217 360 A C 2.112 179.652 177.584 -0.072 0.000 1.378 360 A CA 1.405 53.427 52.037 -0.024 0.000 0.613 360 A CB -0.763 18.220 19.000 -0.028 0.000 1.053 360 A HN 0.083 nan 8.150 nan 0.000 0.484 361 S N -1.736 113.913 115.700 -0.085 0.000 2.462 361 S HA 0.100 4.570 4.470 0.000 0.000 0.243 361 S C 1.365 175.880 174.600 -0.143 0.000 1.003 361 S CA 1.982 60.123 58.200 -0.098 0.000 0.970 361 S CB -0.282 62.855 63.200 -0.106 0.000 0.762 361 S HN 1.831 nan 8.310 nan 0.000 0.510 362 G N -1.028 107.650 108.800 -0.204 0.000 2.255 362 G HA2 -0.209 3.752 3.960 0.000 0.000 0.196 362 G HA3 -0.209 3.752 3.960 0.000 0.000 0.196 362 G C 0.295 175.005 174.900 -0.317 0.000 0.998 362 G CA -0.045 44.840 45.100 -0.358 0.000 0.656 362 G HN 0.469 nan 8.290 nan 0.000 0.490 363 V N 3.305 123.118 119.914 -0.168 0.000 2.428 363 V HA 0.153 4.273 4.120 0.000 0.000 0.297 363 V C 1.218 177.353 176.094 0.068 0.000 1.731 363 V CA 0.190 62.438 62.300 -0.087 0.000 1.687 363 V CB -1.755 29.955 31.823 -0.188 0.000 1.394 363 V HN 0.341 nan 8.190 nan 0.000 0.474 364 F N 1.403 121.318 119.950 -0.057 0.000 2.623 364 F HA -0.124 4.404 4.527 0.000 0.000 0.381 364 F C 1.771 177.535 175.800 -0.061 0.000 1.081 364 F CA 0.151 58.116 58.000 -0.059 0.000 1.293 364 F CB 0.435 39.396 39.000 -0.064 0.000 1.006 364 F HN 0.342 nan 8.300 nan 0.000 0.578 365 D N 2.125 122.583 120.400 0.097 0.000 2.310 365 D HA -0.155 4.485 4.640 0.000 0.000 0.212 365 D C 0.817 177.095 176.300 -0.037 0.000 0.965 365 D CA 1.078 55.081 54.000 0.005 0.000 0.879 365 D CB 0.007 40.785 40.800 -0.036 0.000 0.921 365 D HN 0.597 nan 8.370 nan 0.000 0.510 366 D N 0.349 120.708 120.400 -0.069 0.000 2.892 366 D HA 0.051 4.692 4.640 0.000 0.000 0.291 366 D C -0.069 176.154 176.300 -0.129 0.000 1.341 366 D CA -0.539 53.392 54.000 -0.114 0.000 0.844 366 D CB -0.322 40.381 40.800 -0.160 0.000 1.093 366 D HN 0.071 nan 8.370 nan 0.000 0.480 367 L N 0.695 121.871 121.223 -0.079 0.000 2.305 367 L HA 0.399 4.739 4.340 0.000 0.000 0.284 367 L C -1.019 175.717 176.870 -0.223 0.000 1.013 367 L CA -0.773 53.988 54.840 -0.130 0.000 0.819 367 L CB 1.896 43.969 42.059 0.024 0.000 1.227 367 L HN -0.143 nan 8.230 nan 0.000 0.417 368 V N 6.069 125.681 119.914 -0.503 0.000 2.406 368 V HA 0.452 4.572 4.120 0.000 0.000 0.272 368 V C 0.194 176.210 176.094 -0.130 0.000 1.043 368 V CA -0.500 61.545 62.300 -0.425 0.000 0.915 368 V CB 1.084 32.366 31.823 -0.902 0.000 0.988 368 V HN 0.786 nan 8.190 nan 0.000 0.466 369 R N 6.546 127.061 120.500 0.025 0.000 2.338 369 R HA 0.738 5.078 4.340 0.000 0.000 0.317 369 R C -0.884 175.510 176.300 0.157 0.000 0.968 369 R CA -0.509 55.654 56.100 0.105 0.000 0.849 369 R CB 1.194 31.544 30.300 0.085 0.000 1.128 369 R HN 0.834 nan 8.270 nan 0.000 0.448 370 I N -0.234 120.451 120.570 0.191 0.000 2.730 370 I HA 0.481 4.652 4.170 0.000 0.000 0.298 370 I C -0.946 175.311 176.117 0.233 0.000 1.089 370 I CA -0.863 60.576 61.300 0.231 0.000 1.041 370 I CB 2.439 40.541 38.000 0.170 0.000 1.235 370 I HN 0.440 nan 8.210 nan 0.000 0.423 371 S N 3.842 119.701 115.700 0.265 0.000 2.449 371 S HA 0.597 5.067 4.470 0.000 0.000 0.310 371 S C -0.558 174.178 174.600 0.226 0.000 1.096 371 S CA -0.507 57.806 58.200 0.189 0.000 1.095 371 S CB 1.303 64.556 63.200 0.088 0.000 1.007 371 S HN 0.476 nan 8.310 nan 0.000 0.474 372 V N 5.625 125.661 119.914 0.203 0.000 2.408 372 V HA 0.481 4.602 4.120 0.000 0.000 0.267 372 V C 1.358 177.461 176.094 0.016 0.000 1.047 372 V CA -0.113 62.264 62.300 0.127 0.000 0.937 372 V CB 0.532 32.442 31.823 0.144 0.000 0.999 372 V HN 0.949 nan 8.190 nan 0.000 0.472 373 G N 3.990 112.725 108.800 -0.108 0.000 2.509 373 G HA2 0.494 4.454 3.960 0.000 0.000 0.269 373 G HA3 0.494 4.454 3.960 0.000 0.000 0.269 373 G C 0.403 175.239 174.900 -0.106 0.000 1.416 373 G CA -0.583 44.441 45.100 -0.126 0.000 1.052 373 G HN 0.919 nan 8.290 nan 0.000 0.542 374 I N -1.717 118.783 120.570 -0.117 0.000 3.731 374 I HA 0.423 4.594 4.170 0.000 0.000 0.341 374 I C -0.451 175.608 176.117 -0.097 0.000 1.532 374 I CA -0.495 60.749 61.300 -0.094 0.000 1.163 374 I CB 0.037 37.980 38.000 -0.094 0.000 1.339 374 I HN 0.067 nan 8.210 nan 0.000 0.449 375 E N 1.348 121.475 120.200 -0.121 0.000 2.351 375 E HA 0.148 4.498 4.350 0.000 0.000 0.255 375 E C -0.069 176.479 176.600 -0.087 0.000 1.188 375 E CA -0.484 55.849 56.400 -0.112 0.000 0.940 375 E CB 0.471 30.081 29.700 -0.151 0.000 1.094 375 E HN 0.221 nan 8.360 nan 0.000 0.474 376 D N -0.058 120.299 120.400 -0.072 0.000 2.488 376 D HA -0.054 4.586 4.640 0.000 0.000 0.238 376 D C 0.368 176.637 176.300 -0.052 0.000 1.138 376 D CA 0.334 54.301 54.000 -0.054 0.000 0.873 376 D CB 0.990 41.762 40.800 -0.046 0.000 1.183 376 D HN 0.314 nan 8.370 nan 0.000 0.458 377 T N 3.162 117.693 114.554 -0.038 0.000 2.607 377 T HA -0.186 4.164 4.350 0.000 0.000 0.267 377 T C 1.198 175.876 174.700 -0.036 0.000 1.049 377 T CA 1.300 63.382 62.100 -0.030 0.000 1.162 377 T CB -0.121 68.735 68.868 -0.020 0.000 0.863 377 T HN 0.521 nan 8.240 nan 0.000 0.424 378 D N 1.036 121.412 120.400 -0.040 0.000 2.178 378 D HA -0.090 4.550 4.640 0.000 0.000 0.201 378 D C 1.818 178.087 176.300 -0.052 0.000 0.980 378 D CA 1.031 55.001 54.000 -0.051 0.000 0.842 378 D CB -0.422 40.351 40.800 -0.044 0.000 0.948 378 D HN 0.378 nan 8.370 nan 0.000 0.472 379 D N 0.277 120.650 120.400 -0.046 0.000 2.117 379 D HA -0.078 4.563 4.640 0.000 0.000 0.197 379 D C 2.268 178.548 176.300 -0.032 0.000 0.987 379 D CA 0.531 54.504 54.000 -0.045 0.000 0.829 379 D CB -0.134 40.634 40.800 -0.052 0.000 0.961 379 D HN 0.201 nan 8.370 nan 0.000 0.460 380 L N -0.328 120.880 121.223 -0.026 0.000 2.049 380 L HA -0.054 4.286 4.340 0.000 0.000 0.203 380 L C 2.229 179.148 176.870 0.082 0.000 1.074 380 L CA 0.268 55.138 54.840 0.049 0.000 0.749 380 L CB -0.431 41.634 42.059 0.010 0.000 0.907 380 L HN 0.087 nan 8.230 nan 0.000 0.439 381 L N 0.634 121.849 121.223 -0.013 0.000 1.978 381 L HA -0.280 4.061 4.340 0.000 0.000 0.218 381 L C 2.487 179.229 176.870 -0.213 0.000 1.075 381 L CA 2.034 56.794 54.840 -0.134 0.000 0.767 381 L CB -0.597 41.358 42.059 -0.173 0.000 0.890 381 L HN 0.217 nan 8.230 nan 0.000 0.434 382 E N -0.457 119.650 120.200 -0.155 0.000 2.171 382 E HA -0.286 4.065 4.350 0.000 0.000 0.197 382 E C 1.850 178.398 176.600 -0.086 0.000 0.997 382 E CA 1.622 57.939 56.400 -0.139 0.000 0.810 382 E CB -0.335 29.313 29.700 -0.087 0.000 0.738 382 E HN 0.730 nan 8.360 nan 0.000 0.467 383 D N -1.022 119.362 120.400 -0.026 0.000 2.123 383 D HA -0.096 4.544 4.640 0.000 0.000 0.200 383 D C 1.806 178.117 176.300 0.017 0.000 0.976 383 D CA 1.023 55.035 54.000 0.019 0.000 0.831 383 D CB 0.000 40.857 40.800 0.095 0.000 0.974 383 D HN 0.147 nan 8.370 nan 0.000 0.469 384 I N 0.978 121.568 120.570 0.034 0.000 2.163 384 I HA -0.261 3.910 4.170 0.000 0.000 0.243 384 I C 2.159 178.354 176.117 0.129 0.000 1.085 384 I CA 1.339 62.683 61.300 0.074 0.000 1.347 384 I CB -0.877 37.145 38.000 0.037 0.000 1.044 384 I HN 0.166 nan 8.210 nan 0.000 0.408 385 K N 0.397 120.792 120.400 -0.009 0.000 1.978 385 K HA -0.252 4.069 4.320 0.000 0.000 0.214 385 K C 2.035 178.682 176.600 0.078 0.000 1.049 385 K CA 1.408 57.724 56.287 0.048 0.000 0.939 385 K CB -0.516 31.923 32.500 -0.101 0.000 0.721 385 K HN 0.229 nan 8.250 nan 0.000 0.441 386 Q N 0.958 120.769 119.800 0.018 0.000 2.404 386 Q HA -0.207 4.133 4.340 0.000 0.000 0.214 386 Q C 1.602 177.617 176.000 0.024 0.000 0.992 386 Q CA 1.960 57.772 55.803 0.016 0.000 0.899 386 Q CB -0.041 28.692 28.738 -0.010 0.000 0.921 386 Q HN 0.402 nan 8.270 nan 0.000 0.453 387 A N -0.165 122.679 122.820 0.039 0.000 1.924 387 A HA 0.086 4.407 4.320 0.000 0.000 0.211 387 A C 2.215 179.941 177.584 0.237 0.000 1.198 387 A CA 0.249 52.289 52.037 0.005 0.000 0.657 387 A CB -0.391 18.384 19.000 -0.373 0.000 0.852 387 A HN 0.345 nan 8.150 nan 0.000 0.454 388 L N 0.103 121.546 121.223 0.366 0.000 2.021 388 L HA -0.297 4.043 4.340 0.000 0.000 0.215 388 L C 2.574 179.566 176.870 0.204 0.000 1.074 388 L CA 2.098 57.140 54.840 0.337 0.000 0.760 388 L CB -0.572 41.647 42.059 0.266 0.000 0.889 388 L HN 0.404 nan 8.230 nan 0.000 0.433 389 K N -0.636 119.852 120.400 0.146 0.000 2.002 389 K HA -0.202 4.119 4.320 0.000 0.000 0.209 389 K C 2.124 178.773 176.600 0.083 0.000 1.048 389 K CA 1.192 57.537 56.287 0.097 0.000 0.930 389 K CB -0.291 32.254 32.500 0.074 0.000 0.714 389 K HN 0.315 nan 8.250 nan 0.000 0.438 390 Q N 0.573 120.419 119.800 0.076 0.000 2.047 390 Q HA -0.258 4.082 4.340 0.000 0.000 0.211 390 Q C 2.359 178.401 176.000 0.071 0.000 1.005 390 Q CA 2.145 57.982 55.803 0.057 0.000 0.866 390 Q CB -0.668 28.093 28.738 0.038 0.000 0.938 390 Q HN 0.419 nan 8.270 nan 0.000 0.414 391 A N 0.697 123.585 122.820 0.113 0.000 1.892 391 A HA -0.215 4.105 4.320 0.000 0.000 0.218 391 A C 2.415 180.047 177.584 0.080 0.000 1.188 391 A CA 2.299 54.407 52.037 0.118 0.000 0.631 391 A CB -1.092 18.028 19.000 0.199 0.000 0.822 391 A HN 0.457 nan 8.150 nan 0.000 0.447 392 T N 0.758 115.361 114.554 0.083 0.000 2.580 392 T HA -0.125 4.225 4.350 0.000 0.000 0.265 392 T C 1.044 175.768 174.700 0.040 0.000 1.063 392 T CA 1.469 63.602 62.100 0.056 0.000 1.170 392 T CB -0.627 68.276 68.868 0.058 0.000 0.863 392 T HN 0.615 nan 8.240 nan 0.000 0.418 393 N N 0.000 118.724 118.700 0.040 0.000 1.763 393 N HA 0.000 4.740 4.740 0.000 0.000 0.220 393 N CA 0.000 53.067 53.050 0.029 0.000 0.885 393 N CB 0.000 38.504 38.487 0.028 0.000 1.341 393 N HN 0.000 nan 8.380 nan 0.000 0.667