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 2h3h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTIGVIGKS VHPYWSQVEQ GVKAAGKALG VDTKFFVPQK EDINAQLQML DATA SEQUENCE ESFIAEGVNG IAIAPSDPTA VIPTIKKALE MGIPVVTLDT DSPDSGRYVY DATA SEQUENCE IGTDNYQAGY TAGLIMKELL GGKGKVVIGT GSLTAMNSLQ RIQGFKDAIK DATA SEQUENCE DSEIEIVDIL NDEEDGARAV SLAEAALNAH PDLDAFFGVY AYNGPAQALV DATA SEQUENCE VKNAGKVGKV KIVCFDTTPD ILQYVKEGVI QATMGQRPYM MGYLSVTVLY DATA SEQUENCE LMNKIGVQNT LMMLPKVKVD GKVDYVIDTG VDVVTPENLD EYLKKMEELG DATA SEQUENCE IPIKFGSHHH HHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 L N 0.742 121.979 121.223 0.023 0.000 2.468 2 L HA 0.690 5.032 4.340 0.003 0.000 0.254 2 L C -0.050 176.821 176.870 0.003 0.000 1.171 2 L CA -0.353 54.492 54.840 0.008 0.000 0.809 2 L CB 1.202 43.268 42.059 0.011 0.000 1.155 2 L HN 0.715 nan 8.230 nan 0.000 0.473 3 T N 1.484 116.026 114.554 -0.021 0.000 2.886 3 T HA 0.634 4.986 4.350 0.003 0.000 0.292 3 T C -0.547 174.113 174.700 -0.068 0.000 1.012 3 T CA -0.331 61.738 62.100 -0.052 0.000 0.982 3 T CB 1.594 70.413 68.868 -0.081 0.000 1.018 3 T HN 0.253 nan 8.240 nan 0.000 0.451 4 I N 1.979 122.502 120.570 -0.078 0.000 2.466 4 I HA 0.589 4.761 4.170 0.003 0.000 0.289 4 I C 0.514 176.543 176.117 -0.146 0.000 1.026 4 I CA -0.777 60.480 61.300 -0.072 0.000 1.078 4 I CB 2.027 40.027 38.000 -0.001 0.000 1.249 4 I HN 0.744 nan 8.210 nan 0.000 0.429 5 G N 5.143 113.808 108.800 -0.225 0.000 2.388 5 G HA2 0.674 4.636 3.960 0.003 0.000 0.330 5 G HA3 0.674 4.636 3.960 0.003 0.000 0.330 5 G C -1.133 173.827 174.900 0.100 0.000 1.142 5 G CA -0.395 44.476 45.100 -0.381 0.000 0.908 5 G HN 0.328 nan 8.290 nan 0.000 0.473 6 V N 2.575 122.646 119.914 0.262 0.000 2.577 6 V HA 0.441 4.563 4.120 0.003 0.000 0.303 6 V C -0.447 175.717 176.094 0.117 0.000 1.042 6 V CA -0.537 61.916 62.300 0.255 0.000 0.872 6 V CB 1.657 33.679 31.823 0.331 0.000 0.998 6 V HN 0.661 nan 8.190 nan 0.000 0.423 7 I N 3.798 124.384 120.570 0.026 0.000 2.389 7 I HA 0.689 4.861 4.170 0.003 0.000 0.288 7 I C 0.830 176.722 176.117 -0.374 0.000 0.999 7 I CA -0.022 61.170 61.300 -0.180 0.000 1.129 7 I CB 1.844 39.795 38.000 -0.083 0.000 1.288 7 I HN 0.748 nan 8.210 nan 0.000 0.444 8 G N 4.262 112.581 108.800 -0.801 0.000 2.828 8 G HA2 0.454 4.416 3.960 0.003 0.000 0.244 8 G HA3 0.454 4.416 3.960 0.003 0.000 0.244 8 G C 0.241 174.431 174.900 -1.183 0.000 1.365 8 G CA -0.321 43.932 45.100 -1.411 0.000 1.041 8 G HN 0.578 nan 8.290 nan 0.000 0.560 9 K N -1.217 118.279 120.400 -1.506 0.000 2.399 9 K HA 0.280 4.602 4.320 0.003 0.000 0.196 9 K C 0.470 176.826 176.600 -0.407 0.000 1.117 9 K CA 0.599 56.514 56.287 -0.621 0.000 0.965 9 K CB 0.833 33.208 32.500 -0.208 0.000 0.983 9 K HN 0.522 nan 8.250 nan 0.000 0.531 10 S N -1.155 114.266 115.700 -0.465 0.000 2.636 10 S HA 0.144 4.616 4.470 0.003 0.000 0.268 10 S C 0.194 174.835 174.600 0.069 0.000 1.159 10 S CA -0.701 57.459 58.200 -0.067 0.000 0.815 10 S CB 1.168 64.505 63.200 0.228 0.000 1.130 10 S HN -0.061 nan 8.310 nan 0.000 0.471 11 V N -0.757 119.260 119.914 0.171 0.000 3.490 11 V HA 0.325 4.447 4.120 0.003 0.000 0.315 11 V C 0.925 177.190 176.094 0.286 0.000 1.284 11 V CA -0.044 62.375 62.300 0.199 0.000 1.233 11 V CB -1.762 30.131 31.823 0.116 0.000 1.101 11 V HN 0.926 nan 8.190 nan 0.000 0.425 12 H N 1.996 121.245 119.070 0.300 0.000 2.897 12 H HA 0.132 4.690 4.556 0.003 0.000 0.347 12 H C -1.577 173.834 175.328 0.139 0.000 1.068 12 H CA -0.771 55.324 56.048 0.079 0.000 1.426 12 H CB 1.824 31.480 29.762 -0.176 0.000 1.410 12 H HN 0.140 nan 8.280 nan 0.000 0.597 13 P HA -0.225 nan 4.420 nan 0.000 0.217 13 P C 1.162 178.519 177.300 0.096 0.000 1.148 13 P CA 1.390 64.424 63.100 -0.110 0.000 0.834 13 P CB -0.261 31.290 31.700 -0.249 0.000 0.783 14 Y N -1.312 119.106 120.300 0.196 0.000 2.102 14 Y HA -0.256 4.296 4.550 0.003 0.000 0.280 14 Y C 1.920 177.705 175.900 -0.190 0.000 1.178 14 Y CA 1.751 59.829 58.100 -0.036 0.000 1.146 14 Y CB -0.953 37.389 38.460 -0.197 0.000 0.968 14 Y HN -0.030 nan 8.280 nan 0.000 0.504 15 W N -0.649 120.804 121.300 0.255 0.000 2.518 15 W HA -0.071 4.591 4.660 0.003 0.000 0.273 15 W C 2.696 179.236 176.519 0.035 0.000 1.247 15 W CA 1.128 58.601 57.345 0.214 0.000 1.288 15 W CB -0.422 29.250 29.460 0.354 0.000 1.107 15 W HN -0.101 nan 8.180 nan 0.000 0.586 16 S N 0.197 115.991 115.700 0.156 0.000 2.382 16 S HA -0.241 4.231 4.470 0.003 0.000 0.228 16 S C 1.662 176.201 174.600 -0.102 0.000 1.027 16 S CA 1.428 59.614 58.200 -0.024 0.000 0.991 16 S CB -0.401 62.799 63.200 0.001 0.000 0.823 16 S HN 0.405 nan 8.310 nan 0.000 0.469 17 Q N 0.353 120.085 119.800 -0.112 0.000 2.084 17 Q HA -0.076 4.266 4.340 0.003 0.000 0.202 17 Q C 2.294 178.207 176.000 -0.146 0.000 0.978 17 Q CA 1.348 57.081 55.803 -0.117 0.000 0.844 17 Q CB -0.404 28.232 28.738 -0.170 0.000 0.898 17 Q HN 0.372 nan 8.270 nan 0.000 0.426 18 V N 1.323 121.086 119.914 -0.251 0.000 2.287 18 V HA -0.290 3.832 4.120 0.003 0.000 0.248 18 V C 2.191 178.175 176.094 -0.185 0.000 1.053 18 V CA 2.184 64.385 62.300 -0.165 0.000 1.027 18 V CB -0.586 31.241 31.823 0.007 0.000 0.646 18 V HN 0.426 nan 8.190 nan 0.000 0.447 19 E N -0.563 119.391 120.200 -0.410 0.000 2.153 19 E HA -0.252 4.100 4.350 0.003 0.000 0.194 19 E C 2.295 178.690 176.600 -0.343 0.000 0.988 19 E CA 1.031 56.996 56.400 -0.725 0.000 0.811 19 E CB -0.001 28.983 29.700 -1.194 0.000 0.746 19 E HN 0.542 nan 8.360 nan 0.000 0.466 20 Q N -0.458 119.222 119.800 -0.201 0.000 2.119 20 Q HA -0.082 4.260 4.340 0.003 0.000 0.201 20 Q C 2.167 178.092 176.000 -0.125 0.000 0.972 20 Q CA 1.348 57.111 55.803 -0.067 0.000 0.847 20 Q CB -0.416 28.366 28.738 0.075 0.000 0.903 20 Q HN 0.420 nan 8.270 nan 0.000 0.433 21 G N 0.286 108.877 108.800 -0.348 0.000 2.402 21 G HA2 -0.168 3.794 3.960 0.003 0.000 0.216 21 G HA3 -0.168 3.794 3.960 0.003 0.000 0.216 21 G C 1.645 176.290 174.900 -0.424 0.000 1.162 21 G CA 0.892 45.545 45.100 -0.745 0.000 0.777 21 G HN 0.244 nan 8.290 nan 0.000 0.539 22 V N 0.900 120.655 119.914 -0.266 0.000 2.252 22 V HA -0.244 3.878 4.120 0.003 0.000 0.249 22 V C 2.818 178.781 176.094 -0.218 0.000 1.056 22 V CA 2.473 64.661 62.300 -0.187 0.000 1.022 22 V CB -0.525 31.267 31.823 -0.050 0.000 0.641 22 V HN 0.357 nan 8.190 nan 0.000 0.445 23 K N 0.047 120.337 120.400 -0.184 0.000 2.032 23 K HA -0.174 4.148 4.320 0.003 0.000 0.209 23 K C 2.324 178.824 176.600 -0.167 0.000 1.048 23 K CA 1.597 57.800 56.287 -0.141 0.000 0.927 23 K CB -0.520 31.921 32.500 -0.098 0.000 0.712 23 K HN 0.482 nan 8.250 nan 0.000 0.441 24 A N 1.408 124.124 122.820 -0.174 0.000 1.908 24 A HA -0.165 4.157 4.320 0.003 0.000 0.218 24 A C 2.361 179.709 177.584 -0.393 0.000 1.181 24 A CA 2.023 53.982 52.037 -0.130 0.000 0.627 24 A CB -0.774 18.300 19.000 0.123 0.000 0.818 24 A HN 0.366 nan 8.150 nan 0.000 0.445 25 A N -0.634 121.686 122.820 -0.834 0.000 1.969 25 A HA 0.179 4.501 4.320 0.003 0.000 0.218 25 A C 2.382 179.672 177.584 -0.489 0.000 1.169 25 A CA 1.764 53.190 52.037 -1.018 0.000 0.635 25 A CB -1.292 17.046 19.000 -1.104 0.000 0.810 25 A HN 0.723 nan 8.150 nan 0.000 0.445 26 G N -0.122 108.479 108.800 -0.332 0.000 2.418 26 G HA2 -0.217 3.745 3.960 0.003 0.000 0.217 26 G HA3 -0.217 3.745 3.960 0.003 0.000 0.217 26 G C 1.664 176.459 174.900 -0.174 0.000 1.158 26 G CA 1.048 46.024 45.100 -0.207 0.000 0.771 26 G HN 0.403 nan 8.290 nan 0.000 0.545 27 K N 0.831 121.137 120.400 -0.157 0.000 2.025 27 K HA 0.096 4.418 4.320 0.003 0.000 0.207 27 K C 2.927 179.459 176.600 -0.113 0.000 1.049 27 K CA 1.112 57.336 56.287 -0.105 0.000 0.933 27 K CB -0.720 31.740 32.500 -0.067 0.000 0.714 27 K HN 0.252 nan 8.250 nan 0.000 0.438 28 A N 1.033 123.768 122.820 -0.141 0.000 1.933 28 A HA -0.088 4.233 4.320 0.003 0.000 0.218 28 A C 2.121 179.604 177.584 -0.169 0.000 1.175 28 A CA 1.297 53.270 52.037 -0.108 0.000 0.628 28 A CB -0.381 18.591 19.000 -0.047 0.000 0.814 28 A HN 0.206 nan 8.150 nan 0.000 0.444 29 L N -1.761 119.286 121.223 -0.294 0.000 2.590 29 L HA 0.284 4.626 4.340 0.003 0.000 0.227 29 L C 1.290 177.954 176.870 -0.344 0.000 1.099 29 L CA 0.420 54.968 54.840 -0.486 0.000 0.872 29 L CB 0.118 41.601 42.059 -0.960 0.000 1.088 29 L HN 0.532 nan 8.230 nan 0.000 0.479 30 G N 1.570 110.258 108.800 -0.186 0.000 2.368 30 G HA2 -0.200 3.762 3.960 0.003 0.000 0.290 30 G HA3 -0.200 3.762 3.960 0.003 0.000 0.290 30 G C -0.527 174.365 174.900 -0.012 0.000 1.098 30 G CA 0.371 45.429 45.100 -0.070 0.000 1.073 30 G HN 0.141 nan 8.290 nan 0.000 0.511 31 V N 0.123 120.011 119.914 -0.044 0.000 2.709 31 V HA 0.622 4.744 4.120 0.003 0.000 0.308 31 V C -0.473 175.609 176.094 -0.021 0.000 1.062 31 V CA -1.102 61.211 62.300 0.021 0.000 0.901 31 V CB 1.861 33.744 31.823 0.099 0.000 1.003 31 V HN 0.299 nan 8.190 nan 0.000 0.425 32 D N 3.576 123.969 120.400 -0.011 0.000 2.414 32 D HA 0.457 5.099 4.640 0.003 0.000 0.242 32 D C 0.203 176.480 176.300 -0.040 0.000 1.129 32 D CA 0.560 54.543 54.000 -0.028 0.000 0.885 32 D CB 1.463 42.247 40.800 -0.027 0.000 1.198 32 D HN 0.874 nan 8.370 nan 0.000 0.437 33 T N -1.209 113.321 114.554 -0.040 0.000 2.900 33 T HA 0.722 5.074 4.350 0.003 0.000 0.295 33 T C -0.336 174.352 174.700 -0.020 0.000 1.044 33 T CA -1.112 60.966 62.100 -0.036 0.000 0.995 33 T CB 1.936 70.790 68.868 -0.024 0.000 1.072 33 T HN 0.133 nan 8.240 nan 0.000 0.473 34 K N 0.993 121.372 120.400 -0.034 0.000 2.378 34 K HA 0.687 5.008 4.320 0.003 0.000 0.252 34 K C -1.805 174.920 176.600 0.207 0.000 0.931 34 K CA -0.715 55.577 56.287 0.007 0.000 0.794 34 K CB 2.397 34.746 32.500 -0.251 0.000 1.181 34 K HN 0.641 nan 8.250 nan 0.000 0.425 35 F N 3.326 123.371 119.950 0.158 0.000 2.561 35 F HA 0.583 5.112 4.527 0.003 0.000 0.313 35 F C -1.797 174.189 175.800 0.310 0.000 1.126 35 F CA -0.935 57.197 58.000 0.220 0.000 0.918 35 F CB 1.155 40.235 39.000 0.134 0.000 1.199 35 F HN 0.509 nan 8.300 nan 0.000 0.444 36 F N 7.030 126.724 119.950 -0.427 0.000 2.569 36 F HA 0.733 5.262 4.527 0.003 0.000 0.312 36 F C -1.815 173.604 175.800 -0.635 0.000 1.109 36 F CA -0.890 56.903 58.000 -0.345 0.000 0.919 36 F CB 1.694 40.577 39.000 -0.196 0.000 1.211 36 F HN 0.395 nan 8.300 nan 0.000 0.446 37 V N 3.883 122.995 119.914 -1.338 0.000 2.789 37 V HA 0.773 4.895 4.120 0.003 0.000 0.311 37 V C -2.811 172.355 176.094 -1.547 0.000 1.073 37 V CA -2.174 59.337 62.300 -1.314 0.000 0.921 37 V CB 1.545 32.978 31.823 -0.650 0.000 1.009 37 V HN 0.655 nan 8.190 nan 0.000 0.426 38 P HA 0.297 nan 4.420 nan 0.000 0.277 38 P C 0.163 177.313 177.300 -0.250 0.000 1.271 38 P CA -0.127 62.697 63.100 -0.460 0.000 0.795 38 P CB 0.951 32.550 31.700 -0.168 0.000 1.101 39 Q N -0.039 119.702 119.800 -0.099 0.000 2.079 39 Q HA -0.085 4.257 4.340 0.003 0.000 0.200 39 Q C 0.946 176.942 176.000 -0.007 0.000 0.974 39 Q CA 1.727 57.511 55.803 -0.032 0.000 0.840 39 Q CB -0.212 28.526 28.738 -0.001 0.000 0.898 39 Q HN 0.643 nan 8.270 nan 0.000 0.430 40 K N -0.591 119.791 120.400 -0.030 0.000 2.213 40 K HA 0.418 4.740 4.320 0.003 0.000 0.254 40 K C -0.636 175.944 176.600 -0.033 0.000 1.062 40 K CA -0.882 55.390 56.287 -0.025 0.000 0.884 40 K CB 1.012 33.483 32.500 -0.048 0.000 1.437 40 K HN -0.213 nan 8.250 nan 0.000 0.464 41 E N 0.770 120.962 120.200 -0.013 0.000 2.558 41 E HA -0.114 4.238 4.350 0.003 0.000 0.255 41 E C -1.072 175.517 176.600 -0.019 0.000 0.968 41 E CA 0.578 56.974 56.400 -0.007 0.000 0.939 41 E CB 0.273 29.987 29.700 0.024 0.000 0.921 41 E HN 0.531 nan 8.360 nan 0.000 0.477 42 D N 5.230 125.614 120.400 -0.026 0.000 2.474 42 D HA 0.037 4.679 4.640 0.003 0.000 0.234 42 D C 0.156 176.448 176.300 -0.013 0.000 1.323 42 D CA -0.490 53.501 54.000 -0.016 0.000 0.915 42 D CB 0.384 41.179 40.800 -0.008 0.000 1.487 42 D HN 0.463 nan 8.370 nan 0.000 0.524 43 I N 2.811 123.373 120.570 -0.014 0.000 2.286 43 I HA -0.161 4.011 4.170 0.003 0.000 0.248 43 I C 1.515 177.619 176.117 -0.021 0.000 1.115 43 I CA 1.491 62.781 61.300 -0.017 0.000 1.392 43 I CB -0.033 37.959 38.000 -0.013 0.000 1.065 43 I HN 0.263 nan 8.210 nan 0.000 0.418 44 N N 0.992 119.681 118.700 -0.019 0.000 2.188 44 N HA -0.067 4.675 4.740 0.003 0.000 0.184 44 N C 1.909 177.399 175.510 -0.035 0.000 1.018 44 N CA 1.434 54.468 53.050 -0.028 0.000 0.858 44 N CB -0.544 37.928 38.487 -0.024 0.000 0.989 44 N HN 0.490 nan 8.380 nan 0.000 0.426 45 A N 1.337 124.155 122.820 -0.004 0.000 1.902 45 A HA -0.176 4.146 4.320 0.003 0.000 0.217 45 A C 2.162 179.757 177.584 0.018 0.000 1.181 45 A CA 1.262 53.316 52.037 0.029 0.000 0.623 45 A CB -0.527 18.562 19.000 0.148 0.000 0.818 45 A HN 0.328 nan 8.150 nan 0.000 0.443 46 Q N -1.101 118.718 119.800 0.032 0.000 2.084 46 Q HA -0.133 4.209 4.340 0.003 0.000 0.202 46 Q C 1.970 177.903 176.000 -0.111 0.000 0.978 46 Q CA 1.196 56.992 55.803 -0.012 0.000 0.844 46 Q CB -0.293 28.424 28.738 -0.035 0.000 0.898 46 Q HN 0.487 nan 8.270 nan 0.000 0.426 47 L N 1.018 122.187 121.223 -0.091 0.000 2.046 47 L HA -0.208 4.134 4.340 0.003 0.000 0.208 47 L C 2.409 179.192 176.870 -0.145 0.000 1.077 47 L CA 1.761 56.541 54.840 -0.101 0.000 0.747 47 L CB -0.906 41.113 42.059 -0.067 0.000 0.896 47 L HN 0.277 nan 8.230 nan 0.000 0.432 48 Q N -1.504 118.200 119.800 -0.161 0.000 2.124 48 Q HA -0.261 4.081 4.340 0.003 0.000 0.202 48 Q C 2.197 178.011 176.000 -0.309 0.000 0.977 48 Q CA 1.752 57.437 55.803 -0.196 0.000 0.850 48 Q CB -0.030 28.599 28.738 -0.180 0.000 0.901 48 Q HN 0.348 nan 8.270 nan 0.000 0.429 49 M N -0.012 119.312 119.600 -0.460 0.000 2.200 49 M HA -0.075 4.407 4.480 0.003 0.000 0.265 49 M C 1.701 177.540 176.300 -0.768 0.000 1.066 49 M CA 0.927 55.780 55.300 -0.745 0.000 1.127 49 M CB -0.332 31.631 32.600 -1.063 0.000 1.379 49 M HN 0.328 nan 8.290 nan 0.000 0.420 50 L N 0.555 121.482 121.223 -0.493 0.000 2.012 50 L HA -0.194 4.148 4.340 0.003 0.000 0.210 50 L C 2.192 178.961 176.870 -0.169 0.000 1.073 50 L CA 1.985 56.641 54.840 -0.307 0.000 0.748 50 L CB -0.946 41.018 42.059 -0.159 0.000 0.891 50 L HN 0.345 nan 8.230 nan 0.000 0.431 51 E N -0.707 119.402 120.200 -0.152 0.000 2.077 51 E HA -0.172 4.180 4.350 0.003 0.000 0.193 51 E C 2.184 178.750 176.600 -0.056 0.000 0.989 51 E CA 1.460 57.810 56.400 -0.083 0.000 0.800 51 E CB -0.309 29.341 29.700 -0.082 0.000 0.746 51 E HN 0.526 nan 8.360 nan 0.000 0.452 52 S N 0.950 116.586 115.700 -0.107 0.000 2.359 52 S HA -0.131 4.341 4.470 0.003 0.000 0.224 52 S C 1.778 176.467 174.600 0.149 0.000 1.035 52 S CA 0.972 59.157 58.200 -0.025 0.000 1.018 52 S CB -0.328 62.820 63.200 -0.088 0.000 0.876 52 S HN 0.161 nan 8.310 nan 0.000 0.448 53 F N 1.504 121.416 119.950 -0.064 0.000 2.126 53 F HA -0.008 4.521 4.527 0.003 0.000 0.299 53 F C 2.141 177.925 175.800 -0.026 0.000 1.096 53 F CA -0.058 57.919 58.000 -0.039 0.000 1.255 53 F CB -1.220 37.760 39.000 -0.033 0.000 0.997 53 F HN 0.170 nan 8.300 nan 0.000 0.479 54 I N -0.168 120.502 120.570 0.167 0.000 2.179 54 I HA -0.284 3.888 4.170 0.003 0.000 0.242 54 I C 2.605 178.756 176.117 0.056 0.000 1.088 54 I CA 1.307 62.658 61.300 0.084 0.000 1.357 54 I CB -0.772 37.255 38.000 0.046 0.000 1.051 54 I HN 0.034 nan 8.210 nan 0.000 0.409 55 A N 0.217 123.064 122.820 0.046 0.000 1.972 55 A HA -0.213 4.109 4.320 0.003 0.000 0.219 55 A C 2.134 179.737 177.584 0.031 0.000 1.169 55 A CA 1.557 53.611 52.037 0.028 0.000 0.635 55 A CB -0.570 18.438 19.000 0.014 0.000 0.810 55 A HN 0.468 nan 8.150 nan 0.000 0.446 56 E N -1.252 118.977 120.200 0.049 0.000 2.418 56 E HA 0.155 4.507 4.350 0.003 0.000 0.197 56 E C 1.035 177.643 176.600 0.014 0.000 1.026 56 E CA 0.230 56.649 56.400 0.032 0.000 0.862 56 E CB -0.253 29.471 29.700 0.041 0.000 0.799 56 E HN 0.745 nan 8.360 nan 0.000 0.518 57 G N 2.124 110.936 108.800 0.020 0.000 2.295 57 G HA2 -0.293 3.669 3.960 0.003 0.000 0.287 57 G HA3 -0.293 3.669 3.960 0.003 0.000 0.287 57 G C 0.514 175.410 174.900 -0.006 0.000 1.055 57 G CA 0.306 45.412 45.100 0.009 0.000 0.922 57 G HN 0.304 nan 8.290 nan 0.000 0.503 58 V N -2.583 117.322 119.914 -0.015 0.000 3.332 58 V HA 0.316 4.438 4.120 0.003 0.000 0.305 58 V C 1.225 177.308 176.094 -0.020 0.000 1.114 58 V CA 0.994 63.263 62.300 -0.051 0.000 1.194 58 V CB 0.666 32.410 31.823 -0.131 0.000 1.027 58 V HN 0.281 nan 8.190 nan 0.000 0.492 59 N N 1.492 120.177 118.700 -0.026 0.000 2.353 59 N HA 0.461 5.203 4.740 0.003 0.000 0.185 59 N C 0.338 175.854 175.510 0.011 0.000 1.098 59 N CA 0.706 53.750 53.050 -0.009 0.000 0.872 59 N CB 0.627 39.102 38.487 -0.020 0.000 0.970 59 N HN 1.172 nan 8.380 nan 0.000 0.467 60 G N -0.056 108.753 108.800 0.014 0.000 2.616 60 G HA2 0.545 4.507 3.960 0.003 0.000 0.294 60 G HA3 0.545 4.507 3.960 0.003 0.000 0.294 60 G C -1.870 173.062 174.900 0.054 0.000 1.489 60 G CA -0.650 44.478 45.100 0.048 0.000 0.836 60 G HN -0.023 nan 8.290 nan 0.000 0.527 61 I N 0.635 121.263 120.570 0.097 0.000 2.569 61 I HA 0.651 4.823 4.170 0.003 0.000 0.290 61 I C 0.085 176.286 176.117 0.139 0.000 1.088 61 I CA -1.037 60.349 61.300 0.143 0.000 1.047 61 I CB 2.366 40.473 38.000 0.179 0.000 1.237 61 I HN 0.738 nan 8.210 nan 0.000 0.421 62 A N 7.211 130.126 122.820 0.158 0.000 2.318 62 A HA 0.861 5.183 4.320 0.003 0.000 0.317 62 A C -1.114 176.563 177.584 0.156 0.000 1.159 62 A CA -0.465 51.665 52.037 0.155 0.000 0.799 62 A CB 1.288 20.384 19.000 0.159 0.000 1.194 62 A HN 0.734 nan 8.150 nan 0.000 0.479 63 I N 1.674 122.326 120.570 0.136 0.000 2.647 63 I HA 0.697 4.869 4.170 0.003 0.000 0.295 63 I C -0.069 176.126 176.117 0.131 0.000 1.078 63 I CA -0.775 60.584 61.300 0.099 0.000 1.048 63 I CB 2.104 40.139 38.000 0.057 0.000 1.239 63 I HN 0.660 nan 8.210 nan 0.000 0.421 64 A N 8.504 131.387 122.820 0.105 0.000 2.838 64 A HA 0.599 4.921 4.320 0.003 0.000 0.337 64 A C -2.628 175.001 177.584 0.075 0.000 1.383 64 A CA -1.561 50.577 52.037 0.168 0.000 0.985 64 A CB -0.511 18.668 19.000 0.299 0.000 1.157 64 A HN 0.393 nan 8.150 nan 0.000 0.497 65 P HA 0.121 nan 4.420 nan 0.000 0.271 65 P C 0.776 178.104 177.300 0.046 0.000 1.233 65 P CA 0.324 63.448 63.100 0.040 0.000 0.764 65 P CB 1.262 32.987 31.700 0.041 0.000 0.825 66 S N 1.122 116.835 115.700 0.022 0.000 2.447 66 S HA -0.091 4.381 4.470 0.003 0.000 0.233 66 S C 0.742 175.365 174.600 0.037 0.000 1.006 66 S CA 1.200 59.424 58.200 0.040 0.000 0.957 66 S CB -0.315 62.896 63.200 0.019 0.000 0.773 66 S HN 0.578 nan 8.310 nan 0.000 0.507 67 D N -0.015 120.398 120.400 0.021 0.000 2.620 67 D HA 0.260 4.902 4.640 0.003 0.000 0.252 67 D C -2.054 174.255 176.300 0.014 0.000 1.207 67 D CA -2.276 51.733 54.000 0.016 0.000 0.884 67 D CB 1.881 42.685 40.800 0.006 0.000 1.262 67 D HN -0.097 nan 8.370 nan 0.000 0.552 68 P HA -0.102 nan 4.420 nan 0.000 0.218 68 P C 1.086 178.389 177.300 0.005 0.000 1.149 68 P CA 0.998 64.106 63.100 0.013 0.000 0.817 68 P CB 0.441 32.146 31.700 0.009 0.000 0.785 69 T N 0.144 114.699 114.554 0.002 0.000 2.851 69 T HA 0.059 4.411 4.350 0.003 0.000 0.262 69 T C 2.120 176.817 174.700 -0.004 0.000 1.043 69 T CA 1.306 63.405 62.100 -0.002 0.000 1.140 69 T CB -0.824 68.043 68.868 -0.002 0.000 0.872 69 T HN 0.048 nan 8.240 nan 0.000 0.446 70 A N 1.672 124.489 122.820 -0.005 0.000 2.024 70 A HA -0.056 4.266 4.320 0.003 0.000 0.220 70 A C 2.500 180.077 177.584 -0.012 0.000 1.164 70 A CA 1.705 53.737 52.037 -0.009 0.000 0.643 70 A CB -0.911 18.083 19.000 -0.010 0.000 0.806 70 A HN 0.516 nan 8.150 nan 0.000 0.451 71 V N -2.929 116.979 119.914 -0.009 0.000 3.406 71 V HA 0.032 4.154 4.120 0.003 0.000 0.263 71 V C 1.948 178.034 176.094 -0.012 0.000 1.172 71 V CA 0.980 63.273 62.300 -0.012 0.000 1.140 71 V CB -0.815 31.005 31.823 -0.006 0.000 0.784 71 V HN 0.446 nan 8.190 nan 0.000 0.467 72 I N 0.968 121.532 120.570 -0.010 0.000 2.163 72 I HA -0.116 4.056 4.170 0.003 0.000 0.243 72 I C 0.131 176.239 176.117 -0.016 0.000 1.085 72 I CA 1.961 63.254 61.300 -0.012 0.000 1.347 72 I CB -1.453 36.541 38.000 -0.010 0.000 1.044 72 I HN 0.363 nan 8.210 nan 0.000 0.408 73 P HA -0.127 nan 4.420 nan 0.000 0.215 73 P C 1.586 178.875 177.300 -0.018 0.000 1.153 73 P CA 1.591 64.682 63.100 -0.015 0.000 0.853 73 P CB -0.137 31.554 31.700 -0.015 0.000 0.788 74 T N -0.737 113.804 114.554 -0.020 0.000 2.857 74 T HA -0.012 4.340 4.350 0.003 0.000 0.266 74 T C 1.801 176.490 174.700 -0.018 0.000 1.048 74 T CA 0.799 62.886 62.100 -0.022 0.000 1.139 74 T CB -0.768 68.082 68.868 -0.031 0.000 0.874 74 T HN 0.056 nan 8.240 nan 0.000 0.455 75 I N 1.194 121.752 120.570 -0.020 0.000 2.179 75 I HA -0.212 3.960 4.170 0.003 0.000 0.242 75 I C 2.647 178.743 176.117 -0.036 0.000 1.088 75 I CA 1.353 62.638 61.300 -0.025 0.000 1.357 75 I CB -0.342 37.641 38.000 -0.029 0.000 1.051 75 I HN 0.214 nan 8.210 nan 0.000 0.409 76 K N 1.592 121.973 120.400 -0.032 0.000 2.074 76 K HA -0.291 4.031 4.320 0.003 0.000 0.209 76 K C 2.242 178.830 176.600 -0.019 0.000 1.048 76 K CA 1.920 58.190 56.287 -0.029 0.000 0.926 76 K CB -0.131 32.357 32.500 -0.020 0.000 0.713 76 K HN 0.154 nan 8.250 nan 0.000 0.444 77 K N -0.052 120.340 120.400 -0.013 0.000 2.057 77 K HA -0.124 4.198 4.320 0.003 0.000 0.206 77 K C 2.006 178.606 176.600 0.000 0.000 1.050 77 K CA 1.160 57.444 56.287 -0.006 0.000 0.935 77 K CB -0.195 32.301 32.500 -0.007 0.000 0.715 77 K HN 0.254 nan 8.250 nan 0.000 0.439 78 A N 1.583 124.404 122.820 0.001 0.000 1.883 78 A HA -0.152 4.170 4.320 0.003 0.000 0.217 78 A C 2.152 179.743 177.584 0.012 0.000 1.186 78 A CA 1.467 53.512 52.037 0.014 0.000 0.624 78 A CB -0.722 18.290 19.000 0.020 0.000 0.822 78 A HN 0.325 nan 8.150 nan 0.000 0.444 79 L N -0.754 120.464 121.223 -0.010 0.000 2.042 79 L HA -0.236 4.105 4.340 0.003 0.000 0.210 79 L C 2.608 179.489 176.870 0.018 0.000 1.076 79 L CA 1.796 56.632 54.840 -0.007 0.000 0.749 79 L CB -0.686 41.334 42.059 -0.065 0.000 0.893 79 L HN 0.476 nan 8.230 nan 0.000 0.432 80 E N -0.339 119.866 120.200 0.009 0.000 2.118 80 E HA -0.225 4.127 4.350 0.003 0.000 0.195 80 E C 1.983 178.594 176.600 0.018 0.000 0.992 80 E CA 1.098 57.506 56.400 0.014 0.000 0.804 80 E CB -0.071 29.633 29.700 0.007 0.000 0.741 80 E HN 0.372 nan 8.360 nan 0.000 0.458 81 M N -0.694 118.916 119.600 0.018 0.000 2.659 81 M HA 0.072 4.553 4.480 0.003 0.000 0.243 81 M C 1.195 177.510 176.300 0.025 0.000 1.111 81 M CA 0.810 56.121 55.300 0.019 0.000 1.070 81 M CB -0.392 32.220 32.600 0.019 0.000 1.525 81 M HN 0.268 nan 8.290 nan 0.000 0.517 82 G N 1.673 110.494 108.800 0.034 0.000 2.147 82 G HA2 -0.238 3.724 3.960 0.003 0.000 0.244 82 G HA3 -0.238 3.724 3.960 0.003 0.000 0.244 82 G C 0.080 175.012 174.900 0.052 0.000 1.005 82 G CA -0.179 44.948 45.100 0.044 0.000 0.713 82 G HN 0.503 nan 8.290 nan 0.000 0.515 83 I N 2.398 123.002 120.570 0.056 0.000 2.307 83 I HA 0.277 4.448 4.170 0.003 0.000 0.289 83 I C -1.708 174.467 176.117 0.096 0.000 1.021 83 I CA -2.415 58.923 61.300 0.063 0.000 1.224 83 I CB 1.503 39.534 38.000 0.052 0.000 1.376 83 I HN -0.086 nan 8.210 nan 0.000 0.470 84 P HA 0.128 nan 4.420 nan 0.000 0.271 84 P C -0.724 176.670 177.300 0.155 0.000 1.218 84 P CA -0.041 63.213 63.100 0.256 0.000 0.780 84 P CB 1.382 33.248 31.700 0.278 0.000 0.901 85 V N 3.070 123.044 119.914 0.100 0.000 2.709 85 V HA 0.476 4.598 4.120 0.003 0.000 0.308 85 V C 0.414 176.558 176.094 0.084 0.000 1.062 85 V CA -0.761 61.571 62.300 0.054 0.000 0.901 85 V CB 2.134 33.942 31.823 -0.024 0.000 1.003 85 V HN 0.546 nan 8.190 nan 0.000 0.425 86 V N 1.013 121.001 119.914 0.124 0.000 3.001 86 V HA 0.957 5.079 4.120 0.003 0.000 0.314 86 V C -0.107 176.077 176.094 0.150 0.000 1.099 86 V CA -0.529 61.862 62.300 0.151 0.000 0.989 86 V CB 2.121 34.041 31.823 0.162 0.000 1.040 86 V HN 0.937 nan 8.190 nan 0.000 0.434 87 T N 1.474 116.143 114.554 0.192 0.000 2.945 87 T HA 0.846 5.198 4.350 0.003 0.000 0.286 87 T C -0.389 174.448 174.700 0.228 0.000 1.025 87 T CA -0.640 61.600 62.100 0.234 0.000 1.039 87 T CB 1.603 70.653 68.868 0.303 0.000 1.068 87 T HN 1.633 nan 8.240 nan 0.000 0.497 88 L N -0.755 120.616 121.223 0.247 0.000 2.424 88 L HA 0.775 5.117 4.340 0.003 0.000 0.258 88 L C 0.117 177.185 176.870 0.330 0.000 0.995 88 L CA -0.860 54.090 54.840 0.185 0.000 0.821 88 L CB 1.762 43.928 42.059 0.178 0.000 1.383 88 L HN 0.868 nan 8.230 nan 0.000 0.410 89 D N -0.233 120.333 120.400 0.277 0.000 3.322 89 D HA -0.255 4.387 4.640 0.003 0.000 0.190 89 D C 0.210 176.771 176.300 0.436 0.000 1.485 89 D CA 2.381 56.586 54.000 0.342 0.000 2.184 89 D CB -0.737 40.308 40.800 0.409 0.000 1.315 89 D HN 1.115 nan 8.370 nan 0.000 0.435 90 T N -0.858 113.974 114.554 0.463 0.000 2.894 90 T HA 0.496 4.848 4.350 0.003 0.000 0.309 90 T C -2.027 172.821 174.700 0.247 0.000 1.208 90 T CA -0.284 62.002 62.100 0.310 0.000 1.016 90 T CB 1.772 70.766 68.868 0.210 0.000 1.192 90 T HN 0.228 nan 8.240 nan 0.000 0.491 91 D N 0.361 120.765 120.400 0.007 0.000 2.384 91 D HA 0.623 5.265 4.640 0.003 0.000 0.250 91 D C -0.996 175.308 176.300 0.007 0.000 1.029 91 D CA -0.229 53.743 54.000 -0.045 0.000 0.990 91 D CB 2.094 42.664 40.800 -0.385 0.000 1.175 91 D HN 0.382 nan 8.370 nan 0.000 0.532 92 S N 0.966 116.681 115.700 0.025 0.000 2.216 92 S HA 0.341 4.813 4.470 0.003 0.000 0.156 92 S C -2.252 172.355 174.600 0.012 0.000 1.665 92 S CA -1.097 57.112 58.200 0.015 0.000 1.262 92 S CB 0.879 64.094 63.200 0.025 0.000 1.207 92 S HN 0.282 nan 8.310 nan 0.000 0.427 93 P HA 0.103 nan 4.420 nan 0.000 0.233 93 P C 0.106 177.412 177.300 0.010 0.000 1.167 93 P CA 0.646 63.749 63.100 0.005 0.000 0.770 93 P CB 0.116 31.804 31.700 -0.019 0.000 0.837 94 D N -0.741 119.661 120.400 0.003 0.000 2.342 94 D HA 0.009 4.650 4.640 0.003 0.000 0.221 94 D C 1.610 177.909 176.300 -0.002 0.000 1.101 94 D CA 0.442 54.444 54.000 0.002 0.000 0.837 94 D CB 0.072 40.872 40.800 -0.001 0.000 0.938 94 D HN 0.261 nan 8.370 nan 0.000 0.508 95 S N -0.753 114.945 115.700 -0.004 0.000 2.501 95 S HA 0.212 4.684 4.470 0.003 0.000 0.220 95 S C 1.848 176.424 174.600 -0.041 0.000 0.997 95 S CA 0.708 58.898 58.200 -0.017 0.000 0.919 95 S CB 0.393 63.585 63.200 -0.012 0.000 0.778 95 S HN 0.259 nan 8.310 nan 0.000 0.523 96 G N 1.955 110.728 108.800 -0.045 0.000 2.213 96 G HA2 -0.318 3.644 3.960 0.003 0.000 0.236 96 G HA3 -0.318 3.644 3.960 0.003 0.000 0.236 96 G C 0.217 174.982 174.900 -0.225 0.000 0.991 96 G CA -0.059 44.980 45.100 -0.102 0.000 0.629 96 G HN 0.985 nan 8.290 nan 0.000 0.517 97 R N -0.212 120.198 120.500 -0.149 0.000 2.678 97 R HA 0.307 4.649 4.340 0.003 0.000 0.264 97 R C 0.812 177.065 176.300 -0.079 0.000 0.995 97 R CA 0.830 56.842 56.100 -0.147 0.000 1.098 97 R CB -0.064 30.241 30.300 0.007 0.000 0.949 97 R HN 0.362 nan 8.270 nan 0.000 0.422 98 Y N 1.203 121.562 120.300 0.098 0.000 2.397 98 Y HA 0.195 4.747 4.550 0.003 0.000 0.292 98 Y C 0.329 176.325 175.900 0.160 0.000 1.115 98 Y CA 0.175 58.335 58.100 0.100 0.000 1.208 98 Y CB 0.899 39.380 38.460 0.034 0.000 1.046 98 Y HN 0.243 nan 8.280 nan 0.000 0.552 99 V N -1.173 118.928 119.914 0.311 0.000 2.932 99 V HA 0.183 4.305 4.120 0.003 0.000 0.307 99 V C -1.659 174.600 176.094 0.276 0.000 1.147 99 V CA -1.453 61.019 62.300 0.285 0.000 0.951 99 V CB 2.115 34.069 31.823 0.217 0.000 1.031 99 V HN 0.019 nan 8.190 nan 0.000 0.426 100 Y N 4.462 124.857 120.300 0.159 0.000 2.331 100 Y HA 0.778 5.330 4.550 0.003 0.000 0.338 100 Y C -0.537 175.445 175.900 0.137 0.000 0.992 100 Y CA -0.672 57.510 58.100 0.136 0.000 1.121 100 Y CB 1.382 39.914 38.460 0.120 0.000 1.184 100 Y HN 0.575 nan 8.280 nan 0.000 0.469 101 I N 7.389 127.603 120.570 -0.594 0.000 2.420 101 I HA 0.683 4.855 4.170 0.003 0.000 0.282 101 I C 0.119 175.837 176.117 -0.664 0.000 1.019 101 I CA -0.306 60.723 61.300 -0.452 0.000 1.130 101 I CB 1.038 38.962 38.000 -0.128 0.000 1.262 101 I HN 0.880 nan 8.210 nan 0.000 0.454 102 G N 3.335 111.735 108.800 -0.666 0.000 2.325 102 G HA2 0.219 4.181 3.960 0.003 0.000 0.295 102 G HA3 0.219 4.181 3.960 0.003 0.000 0.295 102 G C -1.025 173.885 174.900 0.016 0.000 1.274 102 G CA -0.622 44.307 45.100 -0.286 0.000 0.857 102 G HN 0.265 nan 8.290 nan 0.000 0.499 103 T N 1.014 115.693 114.554 0.207 0.000 2.898 103 T HA 0.330 4.682 4.350 0.003 0.000 0.301 103 T C -0.061 174.846 174.700 0.345 0.000 1.049 103 T CA 0.192 62.447 62.100 0.258 0.000 1.095 103 T CB 1.106 70.142 68.868 0.280 0.000 0.976 103 T HN 0.467 nan 8.240 nan 0.000 0.539 104 D N 1.995 122.562 120.400 0.278 0.000 2.416 104 D HA 0.045 4.687 4.640 0.003 0.000 0.240 104 D C 0.974 177.439 176.300 0.275 0.000 1.250 104 D CA -0.092 54.069 54.000 0.268 0.000 0.967 104 D CB -0.117 40.812 40.800 0.214 0.000 1.059 104 D HN 0.313 nan 8.370 nan 0.000 0.512 105 N N 2.499 121.362 118.700 0.272 0.000 2.188 105 N HA -0.215 4.527 4.740 0.003 0.000 0.184 105 N C 1.470 177.136 175.510 0.260 0.000 1.018 105 N CA 0.679 53.883 53.050 0.255 0.000 0.858 105 N CB -0.190 38.405 38.487 0.181 0.000 0.989 105 N HN 0.554 nan 8.380 nan 0.000 0.426 106 Y N 2.338 122.731 120.300 0.155 0.000 2.114 106 Y HA -0.193 4.359 4.550 0.003 0.000 0.284 106 Y C 2.450 178.474 175.900 0.207 0.000 1.143 106 Y CA 1.673 59.867 58.100 0.157 0.000 1.135 106 Y CB -0.162 38.354 38.460 0.094 0.000 0.980 106 Y HN -0.018 nan 8.280 nan 0.000 0.499 107 Q N 0.143 120.102 119.800 0.266 0.000 2.119 107 Q HA -0.137 4.205 4.340 0.003 0.000 0.201 107 Q C 2.538 178.646 176.000 0.179 0.000 0.972 107 Q CA 1.327 57.243 55.803 0.188 0.000 0.847 107 Q CB -0.840 28.016 28.738 0.197 0.000 0.903 107 Q HN 0.641 nan 8.270 nan 0.000 0.433 108 A N 0.740 123.700 122.820 0.233 0.000 1.902 108 A HA -0.091 4.231 4.320 0.003 0.000 0.217 108 A C 2.347 180.145 177.584 0.357 0.000 1.181 108 A CA 1.819 54.024 52.037 0.281 0.000 0.623 108 A CB -1.033 18.230 19.000 0.439 0.000 0.818 108 A HN 0.447 nan 8.150 nan 0.000 0.443 109 G N -2.174 106.863 108.800 0.396 0.000 2.408 109 G HA2 -0.225 3.737 3.960 0.003 0.000 0.217 109 G HA3 -0.225 3.737 3.960 0.003 0.000 0.217 109 G C 1.540 176.526 174.900 0.142 0.000 1.150 109 G CA 1.148 46.478 45.100 0.384 0.000 0.776 109 G HN 0.558 nan 8.290 nan 0.000 0.542 110 Y N 1.719 121.941 120.300 -0.131 0.000 2.145 110 Y HA -0.135 4.417 4.550 0.004 0.000 0.286 110 Y C 3.177 179.016 175.900 -0.102 0.000 1.145 110 Y CA 2.191 60.171 58.100 -0.200 0.000 1.148 110 Y CB -0.228 38.071 38.460 -0.268 0.000 0.981 110 Y HN 0.196 nan 8.280 nan 0.000 0.507 111 T N 0.342 114.963 114.554 0.112 0.000 2.684 111 T HA -0.244 4.108 4.350 0.003 0.000 0.267 111 T C 2.089 176.768 174.700 -0.035 0.000 1.036 111 T CA 1.434 63.557 62.100 0.039 0.000 1.148 111 T CB -0.794 68.112 68.868 0.063 0.000 0.863 111 T HN 0.495 nan 8.240 nan 0.000 0.436 112 A N 1.286 124.119 122.820 0.022 0.000 1.948 112 A HA 0.023 4.345 4.320 0.003 0.000 0.220 112 A C 2.592 180.152 177.584 -0.040 0.000 1.177 112 A CA 2.005 54.074 52.037 0.052 0.000 0.636 112 A CB -1.311 17.842 19.000 0.255 0.000 0.815 112 A HN 0.534 nan 8.150 nan 0.000 0.449 113 G N -0.517 108.143 108.800 -0.233 0.000 2.403 113 G HA2 -0.061 3.901 3.960 0.003 0.000 0.216 113 G HA3 -0.061 3.901 3.960 0.003 0.000 0.216 113 G C 1.535 176.124 174.900 -0.519 0.000 1.154 113 G CA 0.833 45.500 45.100 -0.721 0.000 0.784 113 G HN 0.429 nan 8.290 nan 0.000 0.538 114 L N 0.080 121.057 121.223 -0.410 0.000 2.046 114 L HA -0.050 4.292 4.340 0.003 0.000 0.208 114 L C 2.837 179.601 176.870 -0.176 0.000 1.077 114 L CA 0.801 55.473 54.840 -0.281 0.000 0.747 114 L CB -0.382 41.559 42.059 -0.197 0.000 0.896 114 L HN 0.196 nan 8.230 nan 0.000 0.432 115 I N -0.915 119.577 120.570 -0.129 0.000 2.179 115 I HA -0.338 3.834 4.170 0.003 0.000 0.242 115 I C 2.616 178.691 176.117 -0.069 0.000 1.088 115 I CA 1.248 62.503 61.300 -0.075 0.000 1.357 115 I CB -0.178 37.798 38.000 -0.041 0.000 1.051 115 I HN 0.287 nan 8.210 nan 0.000 0.409 116 M N 1.094 120.648 119.600 -0.077 0.000 2.108 116 M HA -0.244 4.237 4.480 0.003 0.000 0.261 116 M C 2.164 178.400 176.300 -0.107 0.000 1.066 116 M CA 1.893 57.161 55.300 -0.052 0.000 1.107 116 M CB -0.421 32.173 32.600 -0.009 0.000 1.356 116 M HN -0.034 nan 8.290 nan 0.000 0.406 117 K N -0.395 119.895 120.400 -0.182 0.000 2.032 117 K HA -0.232 4.090 4.320 0.003 0.000 0.209 117 K C 2.121 178.656 176.600 -0.108 0.000 1.048 117 K CA 1.954 58.139 56.287 -0.169 0.000 0.927 117 K CB -0.321 32.050 32.500 -0.215 0.000 0.712 117 K HN 0.573 nan 8.250 nan 0.000 0.441 118 E N 0.082 120.226 120.200 -0.093 0.000 2.047 118 E HA -0.191 4.161 4.350 0.003 0.000 0.191 118 E C 1.923 178.496 176.600 -0.046 0.000 0.987 118 E CA 0.902 57.264 56.400 -0.063 0.000 0.799 118 E CB 0.045 29.713 29.700 -0.053 0.000 0.752 118 E HN 0.164 nan 8.360 nan 0.000 0.449 119 L N 0.663 121.862 121.223 -0.041 0.000 2.127 119 L HA -0.172 4.170 4.340 0.003 0.000 0.211 119 L C 2.188 179.043 176.870 -0.025 0.000 1.089 119 L CA 1.478 56.303 54.840 -0.024 0.000 0.757 119 L CB -0.383 41.670 42.059 -0.010 0.000 0.899 119 L HN 0.255 nan 8.230 nan 0.000 0.434 120 L N -1.819 119.382 121.223 -0.036 0.000 2.616 120 L HA 0.290 4.632 4.340 0.003 0.000 0.229 120 L C 1.281 178.127 176.870 -0.040 0.000 1.110 120 L CA 0.451 55.269 54.840 -0.036 0.000 0.884 120 L CB -0.206 41.828 42.059 -0.043 0.000 1.115 120 L HN 0.410 nan 8.230 nan 0.000 0.481 121 G N 0.483 109.256 108.800 -0.044 0.000 2.198 121 G HA2 -0.209 3.753 3.960 0.003 0.000 0.257 121 G HA3 -0.209 3.753 3.960 0.003 0.000 0.257 121 G C 0.935 175.805 174.900 -0.050 0.000 1.042 121 G CA 0.318 45.392 45.100 -0.042 0.000 0.791 121 G HN 0.646 nan 8.290 nan 0.000 0.502 122 G N -1.498 107.262 108.800 -0.067 0.000 2.153 122 G HA2 -0.221 3.741 3.960 0.003 0.000 0.252 122 G HA3 -0.221 3.741 3.960 0.003 0.000 0.252 122 G C 0.130 174.989 174.900 -0.068 0.000 0.994 122 G CA 1.473 46.528 45.100 -0.076 0.000 0.698 122 G HN 1.281 nan 8.290 nan 0.000 0.521 123 K N -0.767 119.597 120.400 -0.060 0.000 2.546 123 K HA 0.617 4.939 4.320 0.003 0.000 0.264 123 K C 0.186 176.758 176.600 -0.047 0.000 0.937 123 K CA 0.110 56.367 56.287 -0.050 0.000 0.833 123 K CB 1.875 34.351 32.500 -0.039 0.000 1.378 123 K HN 1.538 nan 8.250 nan 0.000 0.432 124 G N 2.034 110.808 108.800 -0.044 0.000 2.343 124 G HA2 -0.049 3.913 3.960 0.003 0.000 0.562 124 G HA3 -0.049 3.913 3.960 0.003 0.000 0.562 124 G C -1.787 173.084 174.900 -0.048 0.000 1.269 124 G CA -0.995 44.080 45.100 -0.043 0.000 1.011 124 G HN 0.409 nan 8.290 nan 0.000 0.498 125 K N -0.363 120.001 120.400 -0.060 0.000 2.274 125 K HA 0.666 4.987 4.320 0.003 0.000 0.262 125 K C -0.532 176.004 176.600 -0.107 0.000 0.961 125 K CA -0.733 55.505 56.287 -0.083 0.000 0.833 125 K CB 2.448 34.889 32.500 -0.099 0.000 1.102 125 K HN 0.423 nan 8.250 nan 0.000 0.436 126 V N 3.138 123.004 119.914 -0.080 0.000 2.555 126 V HA 0.369 4.491 4.120 0.003 0.000 0.302 126 V C -0.411 175.625 176.094 -0.097 0.000 1.038 126 V CA -0.977 61.291 62.300 -0.053 0.000 0.887 126 V CB 1.968 33.858 31.823 0.111 0.000 0.991 126 V HN 0.445 nan 8.190 nan 0.000 0.434 127 V N 5.496 125.330 119.914 -0.133 0.000 2.513 127 V HA 0.508 4.630 4.120 0.003 0.000 0.299 127 V C -0.161 176.008 176.094 0.125 0.000 1.035 127 V CA -0.451 61.822 62.300 -0.044 0.000 0.889 127 V CB 1.864 33.642 31.823 -0.074 0.000 0.988 127 V HN 0.645 nan 8.190 nan 0.000 0.440 128 I N 3.737 124.354 120.570 0.079 0.000 2.359 128 I HA 0.594 4.766 4.170 0.003 0.000 0.294 128 I C 0.711 176.812 176.117 -0.026 0.000 0.987 128 I CA -0.222 61.094 61.300 0.027 0.000 1.225 128 I CB 1.683 39.686 38.000 0.005 0.000 1.366 128 I HN 0.708 nan 8.210 nan 0.000 0.466 129 G N 3.135 111.863 108.800 -0.120 0.000 2.470 129 G HA2 0.598 4.560 3.960 0.003 0.000 0.320 129 G HA3 0.598 4.560 3.960 0.003 0.000 0.320 129 G C -0.846 173.889 174.900 -0.275 0.000 1.245 129 G CA -0.248 44.753 45.100 -0.164 0.000 0.935 129 G HN 0.526 nan 8.290 nan 0.000 0.476 130 T N -0.425 113.969 114.554 -0.267 0.000 2.787 130 T HA 0.623 4.975 4.350 0.003 0.000 0.297 130 T C 0.754 175.252 174.700 -0.336 0.000 1.221 130 T CA 0.343 62.194 62.100 -0.415 0.000 1.006 130 T CB 1.560 70.129 68.868 -0.499 0.000 1.328 130 T HN 0.819 nan 8.240 nan 0.000 0.509 131 G N 0.373 108.874 108.800 -0.499 0.000 3.377 131 G HA2 0.476 4.438 3.960 0.003 0.000 0.257 131 G HA3 0.476 4.438 3.960 0.003 0.000 0.257 131 G C -0.045 174.795 174.900 -0.101 0.000 1.038 131 G CA 0.203 45.226 45.100 -0.128 0.000 0.809 131 G HN 0.786 nan 8.290 nan 0.000 0.526 132 S N -0.722 114.795 115.700 -0.305 0.000 2.535 132 S HA 0.442 4.914 4.470 0.003 0.000 0.272 132 S C -0.108 174.402 174.600 -0.151 0.000 1.149 132 S CA -0.620 57.504 58.200 -0.127 0.000 0.888 132 S CB 1.031 64.247 63.200 0.026 0.000 1.110 132 S HN 0.007 nan 8.310 nan 0.000 0.463 133 L N 3.373 124.549 121.223 -0.078 0.000 2.728 133 L HA 0.238 4.580 4.340 0.003 0.000 0.238 133 L C 1.606 178.458 176.870 -0.030 0.000 1.143 133 L CA 0.448 55.251 54.840 -0.061 0.000 0.937 133 L CB 0.199 42.230 42.059 -0.048 0.000 1.225 133 L HN 0.883 nan 8.230 nan 0.000 0.507 134 T N -4.286 110.259 114.554 -0.015 0.000 2.989 134 T HA 0.294 4.646 4.350 0.003 0.000 0.250 134 T C 0.920 175.632 174.700 0.021 0.000 0.981 134 T CA 0.250 62.352 62.100 0.003 0.000 0.980 134 T CB 0.303 69.175 68.868 0.007 0.000 1.133 134 T HN 0.067 nan 8.240 nan 0.000 0.489 135 A N 2.388 125.235 122.820 0.046 0.000 2.488 135 A HA 0.581 4.903 4.320 0.003 0.000 0.249 135 A C 1.494 179.119 177.584 0.068 0.000 1.083 135 A CA -0.368 51.721 52.037 0.086 0.000 0.768 135 A CB -0.158 18.951 19.000 0.181 0.000 1.017 135 A HN 0.461 nan 8.150 nan 0.000 0.496 136 M N 2.164 121.797 119.600 0.056 0.000 2.149 136 M HA -0.201 4.281 4.480 0.003 0.000 0.261 136 M C 2.161 178.491 176.300 0.050 0.000 1.064 136 M CA 1.897 57.217 55.300 0.034 0.000 1.102 136 M CB -0.597 32.003 32.600 -0.000 0.000 1.369 136 M HN 0.990 nan 8.290 nan 0.000 0.408 137 N N 0.112 118.864 118.700 0.087 0.000 2.104 137 N HA -0.175 4.567 4.740 0.003 0.000 0.190 137 N C 1.649 177.188 175.510 0.049 0.000 1.024 137 N CA 2.166 55.276 53.050 0.098 0.000 0.853 137 N CB -0.917 37.659 38.487 0.148 0.000 1.008 137 N HN 0.261 nan 8.380 nan 0.000 0.424 138 S N 0.528 116.253 115.700 0.042 0.000 2.356 138 S HA 0.057 4.529 4.470 0.003 0.000 0.223 138 S C 2.047 176.592 174.600 -0.093 0.000 1.032 138 S CA 0.678 58.785 58.200 -0.156 0.000 1.005 138 S CB -0.419 62.576 63.200 -0.341 0.000 0.867 138 S HN 0.364 nan 8.310 nan 0.000 0.449 139 L N 0.852 122.058 121.223 -0.028 0.000 2.042 139 L HA -0.191 4.151 4.340 0.003 0.000 0.210 139 L C 2.903 179.815 176.870 0.071 0.000 1.076 139 L CA 1.740 56.589 54.840 0.015 0.000 0.749 139 L CB -0.740 41.333 42.059 0.023 0.000 0.893 139 L HN 0.448 nan 8.230 nan 0.000 0.432 140 Q N -0.378 119.476 119.800 0.090 0.000 2.046 140 Q HA -0.178 4.164 4.340 0.003 0.000 0.200 140 Q C 2.375 178.474 176.000 0.166 0.000 0.975 140 Q CA 1.334 57.243 55.803 0.177 0.000 0.836 140 Q CB -0.084 28.758 28.738 0.174 0.000 0.896 140 Q HN 0.422 nan 8.270 nan 0.000 0.428 141 R N 0.276 120.828 120.500 0.086 0.000 2.091 141 R HA -0.118 4.224 4.340 0.003 0.000 0.238 141 R C 2.225 178.651 176.300 0.209 0.000 1.136 141 R CA 1.334 57.497 56.100 0.105 0.000 0.959 141 R CB -0.323 29.891 30.300 -0.144 0.000 0.856 141 R HN 0.262 nan 8.270 nan 0.000 0.437 142 I N 0.294 120.954 120.570 0.151 0.000 2.252 142 I HA -0.262 3.910 4.170 0.003 0.000 0.245 142 I C 2.582 178.826 176.117 0.211 0.000 1.102 142 I CA 1.067 62.492 61.300 0.209 0.000 1.385 142 I CB -0.126 37.929 38.000 0.092 0.000 1.064 142 I HN 0.130 nan 8.210 nan 0.000 0.414 143 Q N 1.107 121.013 119.800 0.177 0.000 2.050 143 Q HA -0.128 4.214 4.340 0.003 0.000 0.202 143 Q C 2.147 178.247 176.000 0.167 0.000 0.980 143 Q CA 2.126 58.053 55.803 0.207 0.000 0.840 143 Q CB -0.815 28.087 28.738 0.273 0.000 0.898 143 Q HN 0.475 nan 8.270 nan 0.000 0.424 144 G N -0.328 108.446 108.800 -0.044 0.000 2.476 144 G HA2 -0.313 3.649 3.960 0.003 0.000 0.218 144 G HA3 -0.313 3.649 3.960 0.003 0.000 0.218 144 G C 1.341 176.170 174.900 -0.118 0.000 1.164 144 G CA 0.855 45.688 45.100 -0.445 0.000 0.768 144 G HN 0.464 nan 8.290 nan 0.000 0.560 145 F N 1.579 121.420 119.950 -0.181 0.000 2.095 145 F HA -0.036 4.493 4.527 0.003 0.000 0.298 145 F C 2.765 178.417 175.800 -0.247 0.000 1.104 145 F CA 2.095 59.910 58.000 -0.309 0.000 1.232 145 F CB -0.108 38.626 39.000 -0.444 0.000 0.987 145 F HN 0.059 nan 8.300 nan 0.000 0.475 146 K N -0.047 120.369 120.400 0.027 0.000 2.057 146 K HA -0.187 4.135 4.320 0.003 0.000 0.207 146 K C 1.719 178.259 176.600 -0.100 0.000 1.049 146 K CA 1.731 57.996 56.287 -0.037 0.000 0.931 146 K CB -0.369 32.182 32.500 0.085 0.000 0.714 146 K HN 0.251 nan 8.250 nan 0.000 0.440 147 D N 0.564 120.961 120.400 -0.005 0.000 2.144 147 D HA -0.130 4.512 4.640 0.003 0.000 0.199 147 D C 1.784 178.039 176.300 -0.076 0.000 0.984 147 D CA 1.309 55.359 54.000 0.083 0.000 0.834 147 D CB -0.181 40.826 40.800 0.344 0.000 0.955 147 D HN 0.231 nan 8.370 nan 0.000 0.465 148 A N 0.866 123.416 122.820 -0.450 0.000 1.968 148 A HA -0.060 4.262 4.320 0.003 0.000 0.217 148 A C 2.169 179.428 177.584 -0.542 0.000 1.169 148 A CA 0.910 52.429 52.037 -0.863 0.000 0.638 148 A CB -0.655 17.543 19.000 -1.337 0.000 0.812 148 A HN 0.421 nan 8.150 nan 0.000 0.446 149 I N -4.077 116.175 120.570 -0.529 0.000 3.793 149 I HA 0.187 4.359 4.170 0.003 0.000 0.315 149 I C 1.681 177.650 176.117 -0.246 0.000 1.275 149 I CA 0.547 61.590 61.300 -0.428 0.000 1.214 149 I CB -0.004 37.657 38.000 -0.565 0.000 1.018 149 I HN 0.101 nan 8.210 nan 0.000 0.439 150 K N 2.339 122.630 120.400 -0.181 0.000 2.032 150 K HA -0.241 4.081 4.320 0.003 0.000 0.209 150 K C 1.748 178.302 176.600 -0.077 0.000 1.048 150 K CA 2.350 58.580 56.287 -0.095 0.000 0.927 150 K CB -0.172 32.303 32.500 -0.042 0.000 0.712 150 K HN 0.644 nan 8.250 nan 0.000 0.441 151 D N 0.392 120.745 120.400 -0.077 0.000 2.264 151 D HA -0.104 4.538 4.640 0.003 0.000 0.208 151 D C 1.056 177.317 176.300 -0.067 0.000 0.966 151 D CA 0.673 54.639 54.000 -0.057 0.000 0.864 151 D CB -0.377 40.397 40.800 -0.045 0.000 0.933 151 D HN 0.175 nan 8.370 nan 0.000 0.499 152 S N -0.160 115.483 115.700 -0.094 0.000 2.633 152 S HA 0.110 4.582 4.470 0.003 0.000 0.257 152 S C 0.831 175.387 174.600 -0.074 0.000 1.265 152 S CA -0.561 57.586 58.200 -0.090 0.000 0.980 152 S CB 0.931 64.058 63.200 -0.122 0.000 1.017 152 S HN 0.131 nan 8.310 nan 0.000 0.577 153 E N -0.371 119.790 120.200 -0.065 0.000 2.479 153 E HA 0.253 4.605 4.350 0.003 0.000 0.193 153 E C -0.311 176.255 176.600 -0.057 0.000 1.049 153 E CA -0.183 56.186 56.400 -0.052 0.000 0.870 153 E CB -0.164 29.511 29.700 -0.041 0.000 0.944 153 E HN 0.537 nan 8.360 nan 0.000 0.492 154 I N 2.893 123.417 120.570 -0.077 0.000 2.752 154 I HA -0.090 4.082 4.170 0.003 0.000 0.287 154 I C 0.643 176.725 176.117 -0.059 0.000 1.188 154 I CA 0.583 61.838 61.300 -0.076 0.000 1.427 154 I CB 0.270 38.203 38.000 -0.112 0.000 1.365 154 I HN 0.085 nan 8.210 nan 0.000 0.585 155 E N 6.521 126.696 120.200 -0.041 0.000 2.222 155 E HA 0.551 4.902 4.350 0.003 0.000 0.267 155 E C -1.147 175.443 176.600 -0.017 0.000 0.884 155 E CA -0.844 55.539 56.400 -0.027 0.000 0.764 155 E CB 1.906 31.591 29.700 -0.025 0.000 1.169 155 E HN 0.430 nan 8.360 nan 0.000 0.413 156 I N 3.765 124.339 120.570 0.008 0.000 2.396 156 I HA 0.016 4.188 4.170 0.003 0.000 0.289 156 I C 1.021 177.123 176.117 -0.026 0.000 1.056 156 I CA -0.372 60.940 61.300 0.019 0.000 1.365 156 I CB 1.378 39.422 38.000 0.074 0.000 1.407 156 I HN 0.638 nan 8.210 nan 0.000 0.509 157 V N 0.804 120.661 119.914 -0.094 0.000 3.644 157 V HA 0.388 4.510 4.120 0.003 0.000 0.267 157 V C 0.177 176.204 176.094 -0.111 0.000 1.277 157 V CA 0.473 62.692 62.300 -0.135 0.000 1.096 157 V CB -0.136 31.511 31.823 -0.294 0.000 0.828 157 V HN 0.668 nan 8.190 nan 0.000 0.446 158 D N -0.146 120.202 120.400 -0.087 0.000 2.706 158 D HA 0.539 5.181 4.640 0.003 0.000 0.225 158 D C -1.399 174.902 176.300 0.003 0.000 1.241 158 D CA -0.228 53.764 54.000 -0.014 0.000 0.784 158 D CB 2.780 43.589 40.800 0.017 0.000 1.521 158 D HN 0.152 nan 8.370 nan 0.000 0.461 159 I N 2.030 122.606 120.570 0.010 0.000 2.439 159 I HA 0.351 4.523 4.170 0.003 0.000 0.285 159 I C -0.651 175.457 176.117 -0.014 0.000 1.021 159 I CA -0.571 60.727 61.300 -0.004 0.000 1.091 159 I CB 1.612 39.608 38.000 -0.007 0.000 1.242 159 I HN 0.049 nan 8.210 nan 0.000 0.439 160 L N 5.704 126.911 121.223 -0.027 0.000 2.325 160 L HA 0.478 4.820 4.340 0.003 0.000 0.281 160 L C -0.395 176.432 176.870 -0.073 0.000 1.004 160 L CA -0.568 54.255 54.840 -0.030 0.000 0.823 160 L CB 1.643 43.700 42.059 -0.003 0.000 1.236 160 L HN 0.495 nan 8.230 nan 0.000 0.415 161 N N 1.244 119.902 118.700 -0.070 0.000 2.444 161 N HA 0.155 4.897 4.740 0.003 0.000 0.262 161 N C 0.099 175.561 175.510 -0.081 0.000 0.974 161 N CA -0.583 52.410 53.050 -0.094 0.000 0.933 161 N CB 1.256 39.692 38.487 -0.085 0.000 1.137 161 N HN 0.619 nan 8.380 nan 0.000 0.498 162 D N 1.860 122.203 120.400 -0.096 0.000 2.350 162 D HA 0.031 4.673 4.640 0.003 0.000 0.213 162 D C -0.477 175.764 176.300 -0.098 0.000 1.031 162 D CA 0.086 54.027 54.000 -0.097 0.000 0.861 162 D CB -0.180 40.548 40.800 -0.120 0.000 0.926 162 D HN 0.655 nan 8.370 nan 0.000 0.520 163 E N 0.165 120.322 120.200 -0.072 0.000 2.637 163 E HA -0.280 4.072 4.350 0.003 0.000 0.265 163 E C -0.789 175.785 176.600 -0.044 0.000 1.073 163 E CA 0.761 57.136 56.400 -0.041 0.000 0.778 163 E CB -1.742 27.932 29.700 -0.043 0.000 1.362 163 E HN 0.583 nan 8.360 nan 0.000 0.413 164 E N -0.526 119.642 120.200 -0.054 0.000 2.340 164 E HA -0.208 4.144 4.350 0.003 0.000 0.240 164 E C -0.484 175.823 176.600 -0.489 0.000 1.154 164 E CA 0.888 57.205 56.400 -0.138 0.000 0.717 164 E CB -0.800 28.980 29.700 0.133 0.000 1.250 164 E HN 0.369 nan 8.360 nan 0.000 0.386 165 D N -0.654 119.421 120.400 -0.541 0.000 2.505 165 D HA 0.284 4.926 4.640 0.003 0.000 0.250 165 D C 1.073 177.077 176.300 -0.493 0.000 1.164 165 D CA 0.198 53.921 54.000 -0.462 0.000 0.870 165 D CB 1.198 41.872 40.800 -0.211 0.000 1.160 165 D HN 0.096 nan 8.370 nan 0.000 0.549 166 G N 2.654 111.150 108.800 -0.506 0.000 2.408 166 G HA2 -0.148 3.814 3.960 0.003 0.000 0.217 166 G HA3 -0.148 3.814 3.960 0.003 0.000 0.217 166 G C 1.358 176.245 174.900 -0.020 0.000 1.150 166 G CA 0.971 46.005 45.100 -0.109 0.000 0.776 166 G HN 0.583 nan 8.290 nan 0.000 0.542 167 A N 0.842 123.644 122.820 -0.031 0.000 1.908 167 A HA -0.060 4.262 4.320 0.003 0.000 0.218 167 A C 2.341 179.904 177.584 -0.035 0.000 1.181 167 A CA 2.177 54.205 52.037 -0.015 0.000 0.627 167 A CB -0.373 18.619 19.000 -0.013 0.000 0.818 167 A HN 0.315 nan 8.150 nan 0.000 0.445 168 R N -0.032 120.428 120.500 -0.067 0.000 2.090 168 R HA 0.077 4.418 4.340 0.003 0.000 0.228 168 R C 2.137 178.396 176.300 -0.069 0.000 1.110 168 R CA 1.646 57.707 56.100 -0.066 0.000 0.973 168 R CB -0.823 29.428 30.300 -0.081 0.000 0.869 168 R HN 0.391 nan 8.270 nan 0.000 0.440 169 A N -0.282 122.486 122.820 -0.086 0.000 1.902 169 A HA -0.106 4.216 4.320 0.003 0.000 0.217 169 A C 2.263 179.802 177.584 -0.075 0.000 1.181 169 A CA 1.783 53.774 52.037 -0.077 0.000 0.623 169 A CB -0.709 18.266 19.000 -0.042 0.000 0.818 169 A HN 0.176 nan 8.150 nan 0.000 0.443 170 V N 0.876 120.761 119.914 -0.047 0.000 2.270 170 V HA -0.246 3.876 4.120 0.003 0.000 0.245 170 V C 3.026 179.098 176.094 -0.037 0.000 1.043 170 V CA 2.452 64.725 62.300 -0.045 0.000 1.014 170 V CB -0.959 30.858 31.823 -0.009 0.000 0.645 170 V HN 0.796 nan 8.190 nan 0.000 0.447 171 S N 0.230 115.916 115.700 -0.023 0.000 2.368 171 S HA -0.161 4.311 4.470 0.003 0.000 0.225 171 S C 1.992 176.590 174.600 -0.003 0.000 1.030 171 S CA 1.523 59.717 58.200 -0.009 0.000 0.999 171 S CB -0.728 62.468 63.200 -0.007 0.000 0.844 171 S HN 0.480 nan 8.310 nan 0.000 0.459 172 L N 1.359 122.573 121.223 -0.014 0.000 2.046 172 L HA -0.061 4.281 4.340 0.003 0.000 0.208 172 L C 3.161 180.048 176.870 0.030 0.000 1.077 172 L CA 1.229 56.071 54.840 0.003 0.000 0.747 172 L CB -0.826 41.223 42.059 -0.016 0.000 0.896 172 L HN 0.470 nan 8.230 nan 0.000 0.432 173 A N -0.348 122.456 122.820 -0.027 0.000 1.873 173 A HA -0.240 4.082 4.320 0.003 0.000 0.215 173 A C 2.225 179.873 177.584 0.106 0.000 1.186 173 A CA 1.649 53.661 52.037 -0.043 0.000 0.616 173 A CB -0.503 18.281 19.000 -0.360 0.000 0.823 173 A HN 0.425 nan 8.150 nan 0.000 0.442 174 E N -0.151 120.075 120.200 0.043 0.000 2.049 174 E HA -0.211 4.140 4.350 0.003 0.000 0.198 174 E C 2.195 178.849 176.600 0.090 0.000 1.007 174 E CA 1.356 57.797 56.400 0.068 0.000 0.809 174 E CB -0.290 29.430 29.700 0.032 0.000 0.749 174 E HN 0.541 nan 8.360 nan 0.000 0.450 175 A N 0.989 123.853 122.820 0.072 0.000 1.908 175 A HA -0.192 4.130 4.320 0.003 0.000 0.218 175 A C 2.379 180.026 177.584 0.105 0.000 1.181 175 A CA 2.112 54.189 52.037 0.067 0.000 0.627 175 A CB -0.876 18.153 19.000 0.048 0.000 0.818 175 A HN 0.436 nan 8.150 nan 0.000 0.445 176 A N -0.815 122.110 122.820 0.175 0.000 1.902 176 A HA -0.037 4.284 4.320 0.003 0.000 0.217 176 A C 2.106 179.847 177.584 0.260 0.000 1.181 176 A CA 1.775 53.976 52.037 0.273 0.000 0.623 176 A CB -0.559 18.642 19.000 0.334 0.000 0.818 176 A HN 0.598 nan 8.150 nan 0.000 0.443 177 L N 0.335 121.696 121.223 0.231 0.000 2.093 177 L HA -0.091 4.251 4.340 0.003 0.000 0.208 177 L C 1.777 178.700 176.870 0.089 0.000 1.085 177 L CA 1.818 56.748 54.840 0.151 0.000 0.755 177 L CB -0.912 41.259 42.059 0.187 0.000 0.904 177 L HN 0.321 nan 8.230 nan 0.000 0.435 178 N N 0.047 118.790 118.700 0.072 0.000 2.142 178 N HA -0.091 4.651 4.740 0.003 0.000 0.186 178 N C 1.769 177.264 175.510 -0.026 0.000 1.023 178 N CA 1.472 54.536 53.050 0.024 0.000 0.852 178 N CB -0.302 38.198 38.487 0.022 0.000 0.998 178 N HN 0.456 nan 8.380 nan 0.000 0.424 179 A N 0.219 123.005 122.820 -0.057 0.000 2.066 179 A HA -0.060 4.262 4.320 0.003 0.000 0.218 179 A C 0.270 177.581 177.584 -0.455 0.000 1.157 179 A CA 0.914 52.803 52.037 -0.245 0.000 0.670 179 A CB -0.158 18.669 19.000 -0.288 0.000 0.804 179 A HN 0.313 nan 8.150 nan 0.000 0.453 180 H N -1.321 117.741 119.070 -0.013 0.000 2.448 180 H HA 0.216 4.774 4.556 0.004 0.000 0.237 180 H C -2.327 172.976 175.328 -0.042 0.000 1.391 180 H CA -1.478 54.550 56.048 -0.035 0.000 1.477 180 H CB 0.784 30.510 29.762 -0.060 0.000 1.520 180 H HN 0.249 nan 8.280 nan 0.000 0.502 181 P HA -0.090 nan 4.420 nan 0.000 0.226 181 P C 0.998 178.306 177.300 0.014 0.000 1.153 181 P CA 0.927 64.039 63.100 0.020 0.000 0.777 181 P CB 0.324 32.027 31.700 0.004 0.000 0.794 182 D N -1.066 119.347 120.400 0.022 0.000 2.395 182 D HA 0.028 4.670 4.640 0.003 0.000 0.226 182 D C 0.411 176.700 176.300 -0.018 0.000 1.146 182 D CA -0.533 53.470 54.000 0.004 0.000 0.830 182 D CB -0.593 40.213 40.800 0.009 0.000 0.958 182 D HN 0.052 nan 8.370 nan 0.000 0.501 183 L N 1.364 122.566 121.223 -0.036 0.000 2.540 183 L HA 0.028 4.370 4.340 0.003 0.000 0.276 183 L C 0.823 177.618 176.870 -0.126 0.000 1.212 183 L CA 0.749 55.514 54.840 -0.126 0.000 0.893 183 L CB 0.560 42.479 42.059 -0.233 0.000 1.138 183 L HN -0.095 nan 8.230 nan 0.000 0.491 184 D N 3.886 124.209 120.400 -0.128 0.000 2.338 184 D HA 0.256 4.897 4.640 0.003 0.000 0.208 184 D C 0.001 176.244 176.300 -0.095 0.000 0.997 184 D CA 0.924 54.871 54.000 -0.088 0.000 0.880 184 D CB 0.632 41.395 40.800 -0.062 0.000 0.980 184 D HN 0.583 nan 8.370 nan 0.000 0.509 185 A N 0.165 122.892 122.820 -0.154 0.000 2.594 185 A HA 0.513 4.834 4.320 0.003 0.000 0.296 185 A C -1.806 175.667 177.584 -0.186 0.000 1.061 185 A CA -0.638 51.341 52.037 -0.096 0.000 0.689 185 A CB 0.864 19.870 19.000 0.010 0.000 1.280 185 A HN -0.076 nan 8.150 nan 0.000 0.406 186 F N 0.674 120.641 119.950 0.028 0.000 2.450 186 F HA 0.695 5.224 4.527 0.003 0.000 0.332 186 F C -0.300 175.550 175.800 0.082 0.000 1.093 186 F CA -0.551 57.462 58.000 0.022 0.000 1.003 186 F CB 1.847 40.837 39.000 -0.016 0.000 1.151 186 F HN 0.503 nan 8.300 nan 0.000 0.474 187 F N 2.101 122.087 119.950 0.060 0.000 2.426 187 F HA 0.717 5.245 4.527 0.003 0.000 0.348 187 F C -0.058 175.676 175.800 -0.109 0.000 1.124 187 F CA -1.474 56.439 58.000 -0.145 0.000 1.008 187 F CB 1.061 39.696 39.000 -0.607 0.000 1.139 187 F HN 0.437 nan 8.300 nan 0.000 0.452 188 G N 5.029 113.582 108.800 -0.410 0.000 2.370 188 G HA2 0.494 4.456 3.960 0.003 0.000 0.317 188 G HA3 0.494 4.456 3.960 0.003 0.000 0.317 188 G C -0.061 174.472 174.900 -0.611 0.000 1.162 188 G CA -0.562 44.274 45.100 -0.440 0.000 0.922 188 G HN 0.621 nan 8.290 nan 0.000 0.454 189 V N 2.605 122.119 119.914 -0.666 0.000 2.575 189 V HA 0.123 4.245 4.120 0.003 0.000 0.242 189 V C 0.449 176.312 176.094 -0.383 0.000 1.045 189 V CA 0.815 62.671 62.300 -0.740 0.000 1.065 189 V CB -0.491 30.880 31.823 -0.753 0.000 0.717 189 V HN 0.539 nan 8.190 nan 0.000 0.467 190 Y N -0.897 119.181 120.300 -0.370 0.000 2.596 190 Y HA 0.676 5.228 4.550 0.003 0.000 0.326 190 Y C 1.306 177.040 175.900 -0.277 0.000 1.167 190 Y CA -1.522 56.391 58.100 -0.312 0.000 1.246 190 Y CB 1.073 39.412 38.460 -0.203 0.000 1.347 190 Y HN -0.059 nan 8.280 nan 0.000 0.515 191 A N 0.288 122.919 122.820 -0.316 0.000 1.972 191 A HA -0.194 4.128 4.320 0.003 0.000 0.219 191 A C 1.626 178.966 177.584 -0.408 0.000 1.169 191 A CA 1.453 53.192 52.037 -0.497 0.000 0.635 191 A CB -1.004 17.398 19.000 -0.996 0.000 0.810 191 A HN 0.783 nan 8.150 nan 0.000 0.446 192 Y N 0.402 120.539 120.300 -0.272 0.000 2.352 192 Y HA -0.168 4.384 4.550 0.003 0.000 0.292 192 Y C 2.245 178.114 175.900 -0.051 0.000 1.136 192 Y CA 1.687 59.765 58.100 -0.038 0.000 1.227 192 Y CB -0.477 37.996 38.460 0.021 0.000 0.991 192 Y HN 0.467 nan 8.280 nan 0.000 0.545 193 N N -0.816 117.906 118.700 0.037 0.000 2.173 193 N HA -0.061 4.681 4.740 0.003 0.000 0.184 193 N C 2.248 177.679 175.510 -0.132 0.000 1.025 193 N CA 0.987 53.992 53.050 -0.076 0.000 0.852 193 N CB -0.713 37.685 38.487 -0.148 0.000 0.998 193 N HN 0.295 nan 8.380 nan 0.000 0.427 194 G N 2.092 110.832 108.800 -0.100 0.000 2.553 194 G HA2 -0.226 3.736 3.960 0.003 0.000 0.218 194 G HA3 -0.226 3.736 3.960 0.003 0.000 0.218 194 G C -0.761 174.058 174.900 -0.135 0.000 1.195 194 G CA 0.966 46.007 45.100 -0.099 0.000 0.779 194 G HN 0.324 nan 8.290 nan 0.000 0.577 195 P HA 0.042 nan 4.420 nan 0.000 0.219 195 P C 2.002 179.234 177.300 -0.113 0.000 1.150 195 P CA 1.816 64.903 63.100 -0.022 0.000 0.814 195 P CB -0.163 31.652 31.700 0.192 0.000 0.787 196 A N 0.353 123.126 122.820 -0.078 0.000 1.902 196 A HA -0.228 4.094 4.320 0.003 0.000 0.217 196 A C 2.354 179.784 177.584 -0.258 0.000 1.181 196 A CA 1.647 53.618 52.037 -0.109 0.000 0.623 196 A CB -1.422 17.534 19.000 -0.074 0.000 0.818 196 A HN 0.173 nan 8.150 nan 0.000 0.443 197 Q N -0.594 118.971 119.800 -0.391 0.000 2.079 197 Q HA -0.051 4.291 4.340 0.003 0.000 0.200 197 Q C 2.414 178.179 176.000 -0.393 0.000 0.974 197 Q CA 1.347 56.777 55.803 -0.621 0.000 0.840 197 Q CB -0.403 27.879 28.738 -0.760 0.000 0.898 197 Q HN 0.679 nan 8.270 nan 0.000 0.430 198 A N 0.923 123.479 122.820 -0.440 0.000 1.877 198 A HA -0.194 4.128 4.320 0.003 0.000 0.216 198 A C 2.063 179.319 177.584 -0.548 0.000 1.186 198 A CA 1.300 52.952 52.037 -0.641 0.000 0.620 198 A CB -0.720 17.458 19.000 -1.371 0.000 0.822 198 A HN 0.362 nan 8.150 nan 0.000 0.443 199 L N -0.049 120.914 121.223 -0.432 0.000 2.012 199 L HA -0.132 4.210 4.340 0.003 0.000 0.210 199 L C 2.390 179.230 176.870 -0.050 0.000 1.073 199 L CA 2.035 56.816 54.840 -0.098 0.000 0.748 199 L CB -0.568 41.499 42.059 0.014 0.000 0.891 199 L HN 0.153 nan 8.230 nan 0.000 0.431 200 V N -1.306 118.557 119.914 -0.084 0.000 2.343 200 V HA -0.262 3.860 4.120 0.003 0.000 0.247 200 V C 2.497 178.610 176.094 0.032 0.000 1.051 200 V CA 1.615 63.903 62.300 -0.021 0.000 1.036 200 V CB -0.353 31.442 31.823 -0.047 0.000 0.654 200 V HN 0.348 nan 8.190 nan 0.000 0.451 201 V N -0.158 119.773 119.914 0.027 0.000 2.343 201 V HA -0.280 3.842 4.120 0.003 0.000 0.247 201 V C 2.408 178.529 176.094 0.046 0.000 1.051 201 V CA 2.378 64.722 62.300 0.074 0.000 1.036 201 V CB -0.594 31.280 31.823 0.085 0.000 0.654 201 V HN 0.552 nan 8.190 nan 0.000 0.451 202 K N -0.003 120.412 120.400 0.024 0.000 2.057 202 K HA -0.174 4.148 4.320 0.003 0.000 0.206 202 K C 2.041 178.677 176.600 0.061 0.000 1.050 202 K CA 1.514 57.837 56.287 0.060 0.000 0.935 202 K CB -0.144 32.421 32.500 0.109 0.000 0.715 202 K HN 0.390 nan 8.250 nan 0.000 0.439 203 N N 0.827 119.560 118.700 0.054 0.000 2.149 203 N HA -0.147 4.595 4.740 0.003 0.000 0.188 203 N C 1.368 176.906 175.510 0.046 0.000 1.019 203 N CA 1.435 54.515 53.050 0.050 0.000 0.857 203 N CB -0.266 38.248 38.487 0.045 0.000 0.997 203 N HN 0.288 nan 8.380 nan 0.000 0.426 204 A N -0.300 122.549 122.820 0.049 0.000 2.238 204 A HA 0.374 4.696 4.320 0.003 0.000 0.208 204 A C 1.374 178.984 177.584 0.043 0.000 1.177 204 A CA 0.739 52.804 52.037 0.048 0.000 0.804 204 A CB -0.492 18.544 19.000 0.059 0.000 0.823 204 A HN 0.312 nan 8.150 nan 0.000 0.482 205 G N -0.225 108.602 108.800 0.044 0.000 2.221 205 G HA2 -0.242 3.720 3.960 0.003 0.000 0.265 205 G HA3 -0.242 3.720 3.960 0.003 0.000 0.265 205 G C 0.451 175.375 174.900 0.039 0.000 1.041 205 G CA 0.583 45.707 45.100 0.040 0.000 0.807 205 G HN 0.386 nan 8.290 nan 0.000 0.502 206 K N -0.071 120.356 120.400 0.044 0.000 2.455 206 K HA 0.300 4.622 4.320 0.003 0.000 0.206 206 K C 1.038 177.663 176.600 0.042 0.000 1.027 206 K CA -0.304 56.007 56.287 0.040 0.000 1.113 206 K CB 1.002 33.528 32.500 0.044 0.000 0.850 206 K HN 0.335 nan 8.250 nan 0.000 0.503 207 V N 1.360 121.302 119.914 0.045 0.000 2.584 207 V HA -0.025 4.097 4.120 0.003 0.000 0.303 207 V C 1.648 177.765 176.094 0.039 0.000 1.035 207 V CA 1.635 63.964 62.300 0.047 0.000 1.172 207 V CB -0.101 31.756 31.823 0.057 0.000 0.896 207 V HN 0.822 nan 8.190 nan 0.000 0.486 208 G N 3.643 112.466 108.800 0.038 0.000 2.328 208 G HA2 -0.363 3.599 3.960 0.003 0.000 0.256 208 G HA3 -0.363 3.599 3.960 0.003 0.000 0.256 208 G C 1.246 176.159 174.900 0.021 0.000 1.014 208 G CA 0.737 45.855 45.100 0.029 0.000 0.620 208 G HN 0.680 nan 8.290 nan 0.000 0.530 209 K N 0.340 120.753 120.400 0.021 0.000 2.021 209 K HA 0.244 4.566 4.320 0.003 0.000 0.205 209 K C 0.815 177.416 176.600 0.003 0.000 1.047 209 K CA 1.359 57.653 56.287 0.011 0.000 0.943 209 K CB -0.038 32.469 32.500 0.012 0.000 0.725 209 K HN 0.298 nan 8.250 nan 0.000 0.439 210 V N 4.514 124.434 119.914 0.010 0.000 2.348 210 V HA 0.139 4.261 4.120 0.003 0.000 0.270 210 V C -0.226 175.889 176.094 0.034 0.000 1.037 210 V CA -0.725 61.573 62.300 -0.004 0.000 0.872 210 V CB 1.091 32.906 31.823 -0.012 0.000 1.002 210 V HN 0.156 nan 8.190 nan 0.000 0.464 211 K N 4.972 125.387 120.400 0.025 0.000 2.258 211 K HA 0.532 4.854 4.320 0.003 0.000 0.264 211 K C -0.472 176.187 176.600 0.099 0.000 1.007 211 K CA -0.100 56.218 56.287 0.051 0.000 0.941 211 K CB 1.415 33.937 32.500 0.037 0.000 0.966 211 K HN 0.516 nan 8.250 nan 0.000 0.480 212 I N 1.622 122.252 120.570 0.101 0.000 2.447 212 I HA 0.180 4.352 4.170 0.003 0.000 0.287 212 I C -0.712 175.471 176.117 0.111 0.000 1.023 212 I CA -1.035 60.343 61.300 0.132 0.000 1.083 212 I CB 1.996 40.046 38.000 0.083 0.000 1.245 212 I HN 0.028 nan 8.210 nan 0.000 0.434 213 V N 5.671 125.689 119.914 0.173 0.000 2.459 213 V HA 0.568 4.690 4.120 0.003 0.000 0.295 213 V C 0.057 176.299 176.094 0.246 0.000 1.029 213 V CA -0.401 62.011 62.300 0.188 0.000 0.874 213 V CB 1.495 33.452 31.823 0.223 0.000 0.985 213 V HN 1.039 nan 8.190 nan 0.000 0.438 214 C N 2.968 122.343 119.300 0.125 0.000 3.275 214 C HA 0.803 5.265 4.460 0.003 0.000 0.373 214 C C -0.909 174.100 174.990 0.031 0.000 1.934 214 C CA -1.056 58.011 59.018 0.082 0.000 1.228 214 C CB 1.306 29.049 27.740 0.004 0.000 2.317 214 C HN 0.562 nan 8.230 nan 0.000 0.437 215 F N 1.685 121.573 119.950 -0.103 0.000 2.507 215 F HA 0.608 5.137 4.527 0.003 0.000 0.327 215 F C 0.249 175.997 175.800 -0.086 0.000 1.068 215 F CA 0.942 58.896 58.000 -0.077 0.000 0.965 215 F CB 1.135 40.076 39.000 -0.099 0.000 1.192 215 F HN 0.846 nan 8.300 nan 0.000 0.476 216 D N -0.350 120.081 120.400 0.051 0.000 10.696 216 D HA -0.145 4.497 4.640 0.003 0.000 0.353 216 D C -0.326 175.970 176.300 -0.006 0.000 3.125 216 D CA 0.845 54.881 54.000 0.059 0.000 2.612 216 D CB -0.499 40.342 40.800 0.069 0.000 1.223 216 D HN 0.677 nan 8.370 nan 0.000 0.947 217 T N -3.289 111.286 114.554 0.035 0.000 3.672 217 T HA 0.330 4.682 4.350 0.003 0.000 0.296 217 T C 0.127 174.850 174.700 0.038 0.000 0.979 217 T CA -0.245 61.852 62.100 -0.004 0.000 1.013 217 T CB -0.085 68.787 68.868 0.006 0.000 1.184 217 T HN 0.421 nan 8.240 nan 0.000 0.477 218 T N 3.409 118.000 114.554 0.060 0.000 2.937 218 T HA 0.147 4.499 4.350 0.003 0.000 0.316 218 T C -1.418 173.277 174.700 -0.009 0.000 1.079 218 T CA -0.742 61.398 62.100 0.068 0.000 1.131 218 T CB 0.589 69.544 68.868 0.145 0.000 1.000 218 T HN -0.016 nan 8.240 nan 0.000 0.549 219 P HA -0.207 nan 4.420 nan 0.000 0.217 219 P C 1.471 178.741 177.300 -0.050 0.000 1.151 219 P CA 1.301 64.406 63.100 0.009 0.000 0.849 219 P CB 0.020 31.812 31.700 0.153 0.000 0.787 220 D N -0.387 120.011 120.400 -0.003 0.000 2.117 220 D HA -0.170 4.471 4.640 0.003 0.000 0.197 220 D C 1.897 178.210 176.300 0.021 0.000 0.987 220 D CA 1.337 55.334 54.000 -0.004 0.000 0.829 220 D CB -1.284 39.553 40.800 0.063 0.000 0.961 220 D HN 0.207 nan 8.370 nan 0.000 0.460 221 I N -0.292 120.305 120.570 0.045 0.000 2.179 221 I HA -0.229 3.943 4.170 0.003 0.000 0.242 221 I C 2.326 178.398 176.117 -0.074 0.000 1.088 221 I CA 0.499 61.834 61.300 0.058 0.000 1.357 221 I CB -0.174 37.834 38.000 0.014 0.000 1.051 221 I HN -0.018 nan 8.210 nan 0.000 0.409 222 L N 0.426 121.476 121.223 -0.289 0.000 2.079 222 L HA -0.252 4.090 4.340 0.003 0.000 0.210 222 L C 2.523 179.073 176.870 -0.534 0.000 1.081 222 L CA 1.770 56.254 54.840 -0.593 0.000 0.752 222 L CB -1.163 40.176 42.059 -1.200 0.000 0.896 222 L HN 0.293 nan 8.230 nan 0.000 0.433 223 Q N -1.260 118.324 119.800 -0.360 0.000 2.079 223 Q HA -0.206 4.136 4.340 0.003 0.000 0.200 223 Q C 2.262 178.219 176.000 -0.072 0.000 0.974 223 Q CA 1.773 57.547 55.803 -0.048 0.000 0.840 223 Q CB -0.457 28.259 28.738 -0.036 0.000 0.898 223 Q HN 0.578 nan 8.270 nan 0.000 0.430 224 Y N -1.138 119.154 120.300 -0.014 0.000 2.242 224 Y HA -0.172 4.380 4.550 0.003 0.000 0.291 224 Y C 2.184 178.077 175.900 -0.012 0.000 1.137 224 Y CA 0.817 58.916 58.100 -0.003 0.000 1.181 224 Y CB 0.118 38.572 38.460 -0.010 0.000 0.989 224 Y HN -0.024 nan 8.280 nan 0.000 0.527 225 V N 0.443 120.416 119.914 0.098 0.000 2.295 225 V HA -0.335 3.787 4.120 0.003 0.000 0.246 225 V C 2.333 178.457 176.094 0.050 0.000 1.049 225 V CA 2.106 64.428 62.300 0.036 0.000 1.024 225 V CB -0.543 31.255 31.823 -0.042 0.000 0.648 225 V HN 0.331 nan 8.190 nan 0.000 0.447 226 K N 0.204 120.640 120.400 0.059 0.000 2.063 226 K HA -0.237 4.085 4.320 0.003 0.000 0.208 226 K C 1.993 178.646 176.600 0.088 0.000 1.048 226 K CA 2.002 58.351 56.287 0.102 0.000 0.928 226 K CB -0.158 32.460 32.500 0.196 0.000 0.713 226 K HN 0.565 nan 8.250 nan 0.000 0.442 227 E N -1.076 119.180 120.200 0.093 0.000 2.418 227 E HA -0.036 4.316 4.350 0.003 0.000 0.197 227 E C 0.764 177.419 176.600 0.092 0.000 1.026 227 E CA 0.486 56.942 56.400 0.092 0.000 0.862 227 E CB 0.110 29.877 29.700 0.111 0.000 0.799 227 E HN 0.644 nan 8.360 nan 0.000 0.518 228 G N 0.593 109.446 108.800 0.089 0.000 2.136 228 G HA2 -0.278 3.684 3.960 0.003 0.000 0.242 228 G HA3 -0.278 3.684 3.960 0.003 0.000 0.242 228 G C 0.901 175.847 174.900 0.077 0.000 0.989 228 G CA 0.358 45.500 45.100 0.070 0.000 0.682 228 G HN 0.231 nan 8.290 nan 0.000 0.522 229 V N -0.079 119.902 119.914 0.112 0.000 2.535 229 V HA 0.246 4.368 4.120 0.003 0.000 0.246 229 V C 1.564 177.683 176.094 0.043 0.000 1.045 229 V CA 1.537 63.888 62.300 0.086 0.000 1.058 229 V CB -0.023 31.873 31.823 0.122 0.000 0.689 229 V HN 0.479 nan 8.190 nan 0.000 0.461 230 I N 0.340 120.944 120.570 0.057 0.000 2.339 230 I HA 0.235 4.407 4.170 0.003 0.000 0.290 230 I C 0.755 176.888 176.117 0.027 0.000 0.994 230 I CA -0.273 61.046 61.300 0.032 0.000 1.191 230 I CB 1.831 39.846 38.000 0.025 0.000 1.343 230 I HN 0.067 nan 8.210 nan 0.000 0.458 231 Q N 4.387 124.201 119.800 0.024 0.000 2.269 231 Q HA 0.314 4.656 4.340 0.003 0.000 0.201 231 Q C 0.101 176.098 176.000 -0.004 0.000 0.946 231 Q CA 0.430 56.242 55.803 0.014 0.000 0.877 231 Q CB 0.459 29.209 28.738 0.019 0.000 0.963 231 Q HN 0.768 nan 8.270 nan 0.000 0.472 232 A N -0.925 121.889 122.820 -0.009 0.000 2.566 232 A HA 0.656 4.978 4.320 0.003 0.000 0.297 232 A C -1.115 176.433 177.584 -0.059 0.000 1.059 232 A CA -0.528 51.484 52.037 -0.042 0.000 0.691 232 A CB 1.779 20.758 19.000 -0.035 0.000 1.282 232 A HN -0.111 nan 8.150 nan 0.000 0.401 233 T N 2.310 116.790 114.554 -0.124 0.000 2.912 233 T HA 0.542 4.894 4.350 0.003 0.000 0.299 233 T C -0.808 173.725 174.700 -0.278 0.000 1.052 233 T CA -0.582 61.412 62.100 -0.176 0.000 0.996 233 T CB 0.588 69.368 68.868 -0.148 0.000 1.070 233 T HN 0.540 nan 8.240 nan 0.000 0.465 234 M N 4.078 123.406 119.600 -0.452 0.000 2.497 234 M HA 0.298 4.780 4.480 0.003 0.000 0.336 234 M C 0.992 177.064 176.300 -0.380 0.000 1.378 234 M CA -0.488 54.476 55.300 -0.560 0.000 1.375 234 M CB -0.379 31.509 32.600 -1.187 0.000 1.337 234 M HN 0.759 nan 8.290 nan 0.000 0.461 235 G N 3.500 112.159 108.800 -0.234 0.000 2.378 235 G HA2 0.333 4.295 3.960 0.003 0.000 0.255 235 G HA3 0.333 4.295 3.960 0.003 0.000 0.255 235 G C 0.086 175.003 174.900 0.028 0.000 1.270 235 G CA -0.382 44.654 45.100 -0.105 0.000 0.876 235 G HN 0.675 nan 8.290 nan 0.000 0.521 236 Q N 0.660 120.536 119.800 0.127 0.000 2.199 236 Q HA 0.521 4.863 4.340 0.003 0.000 0.205 236 Q C -0.348 175.736 176.000 0.140 0.000 1.001 236 Q CA -0.768 55.137 55.803 0.170 0.000 1.019 236 Q CB 1.204 30.100 28.738 0.264 0.000 1.132 236 Q HN 0.372 nan 8.270 nan 0.000 0.530 237 R N 0.972 121.537 120.500 0.108 0.000 2.868 237 R HA 0.198 4.540 4.340 0.003 0.000 0.289 237 R C -1.987 174.320 176.300 0.013 0.000 1.443 237 R CA -1.476 54.667 56.100 0.072 0.000 1.651 237 R CB 0.397 30.743 30.300 0.076 0.000 1.242 237 R HN 0.407 nan 8.270 nan 0.000 0.621 238 P HA -0.256 nan 4.420 nan 0.000 0.216 238 P C 0.960 178.171 177.300 -0.148 0.000 1.150 238 P CA 1.159 64.066 63.100 -0.321 0.000 0.837 238 P CB 0.119 31.291 31.700 -0.880 0.000 0.786 239 Y N 0.494 120.697 120.300 -0.162 0.000 2.128 239 Y HA -0.203 4.348 4.550 0.003 0.000 0.284 239 Y C 2.356 178.257 175.900 0.002 0.000 1.154 239 Y CA 1.893 59.948 58.100 -0.074 0.000 1.149 239 Y CB -0.773 37.654 38.460 -0.055 0.000 0.976 239 Y HN -0.245 nan 8.280 nan 0.000 0.505 240 M N -0.291 119.405 119.600 0.160 0.000 2.175 240 M HA -0.220 4.262 4.480 0.003 0.000 0.264 240 M C 2.189 178.505 176.300 0.026 0.000 1.063 240 M CA 1.562 56.909 55.300 0.078 0.000 1.119 240 M CB -1.185 31.462 32.600 0.078 0.000 1.377 240 M HN 0.458 nan 8.290 nan 0.000 0.415 241 M N -0.472 119.130 119.600 0.003 0.000 2.082 241 M HA -0.160 4.322 4.480 0.003 0.000 0.258 241 M C 2.273 178.591 176.300 0.031 0.000 1.069 241 M CA 1.994 57.297 55.300 0.005 0.000 1.102 241 M CB -1.127 31.470 32.600 -0.005 0.000 1.336 241 M HN 0.414 nan 8.290 nan 0.000 0.404 242 G N -1.168 107.631 108.800 -0.001 0.000 2.421 242 G HA2 -0.259 3.703 3.960 0.003 0.000 0.216 242 G HA3 -0.259 3.703 3.960 0.003 0.000 0.216 242 G C 1.328 176.206 174.900 -0.037 0.000 1.171 242 G CA 0.660 45.763 45.100 0.005 0.000 0.775 242 G HN 0.374 nan 8.290 nan 0.000 0.543 243 Y N 1.042 121.195 120.300 -0.244 0.000 2.145 243 Y HA 0.019 4.571 4.550 0.003 0.000 0.286 243 Y C 2.635 178.471 175.900 -0.107 0.000 1.145 243 Y CA 1.307 59.264 58.100 -0.238 0.000 1.148 243 Y CB -0.220 38.027 38.460 -0.356 0.000 0.981 243 Y HN 0.079 nan 8.280 nan 0.000 0.507 244 L N -1.437 119.907 121.223 0.200 0.000 2.240 244 L HA -0.149 4.193 4.340 0.003 0.000 0.211 244 L C 2.384 179.309 176.870 0.092 0.000 1.106 244 L CA 0.983 55.913 54.840 0.150 0.000 0.793 244 L CB -0.563 41.552 42.059 0.093 0.000 0.927 244 L HN 0.098 nan 8.230 nan 0.000 0.446 245 S N -0.212 115.531 115.700 0.073 0.000 2.368 245 S HA -0.143 4.329 4.470 0.003 0.000 0.225 245 S C 2.052 176.694 174.600 0.070 0.000 1.030 245 S CA 1.140 59.388 58.200 0.079 0.000 0.999 245 S CB -0.127 63.133 63.200 0.100 0.000 0.844 245 S HN 0.162 nan 8.310 nan 0.000 0.459 246 V N 1.683 121.615 119.914 0.029 0.000 2.358 246 V HA -0.168 3.954 4.120 0.003 0.000 0.246 246 V C 2.504 178.618 176.094 0.034 0.000 1.047 246 V CA 2.061 64.363 62.300 0.003 0.000 1.035 246 V CB -1.335 30.427 31.823 -0.101 0.000 0.658 246 V HN 0.506 nan 8.190 nan 0.000 0.452 247 T N 0.046 114.614 114.554 0.023 0.000 2.684 247 T HA -0.180 4.172 4.350 0.003 0.000 0.267 247 T C 1.964 176.741 174.700 0.130 0.000 1.036 247 T CA 1.714 63.858 62.100 0.072 0.000 1.148 247 T CB -0.299 68.635 68.868 0.111 0.000 0.863 247 T HN 0.269 nan 8.240 nan 0.000 0.436 248 V N 1.482 121.457 119.914 0.103 0.000 2.295 248 V HA -0.134 3.988 4.120 0.003 0.000 0.246 248 V C 2.503 178.649 176.094 0.087 0.000 1.049 248 V CA 1.567 63.920 62.300 0.088 0.000 1.024 248 V CB -0.682 31.189 31.823 0.080 0.000 0.648 248 V HN 0.427 nan 8.190 nan 0.000 0.447 249 L N -1.499 119.784 121.223 0.100 0.000 2.093 249 L HA -0.199 4.143 4.340 0.003 0.000 0.208 249 L C 2.429 179.349 176.870 0.083 0.000 1.085 249 L CA 1.851 56.744 54.840 0.089 0.000 0.755 249 L CB -0.693 41.421 42.059 0.092 0.000 0.904 249 L HN 0.407 nan 8.230 nan 0.000 0.435 250 Y N 0.791 121.086 120.300 -0.007 0.000 2.097 250 Y HA -0.287 4.265 4.550 0.003 0.000 0.282 250 Y C 2.386 178.277 175.900 -0.017 0.000 1.152 250 Y CA 1.669 59.759 58.100 -0.017 0.000 1.136 250 Y CB -0.165 38.280 38.460 -0.026 0.000 0.975 250 Y HN -0.020 nan 8.280 nan 0.000 0.498 251 L N -0.434 120.847 121.223 0.097 0.000 2.042 251 L HA -0.309 4.033 4.340 0.003 0.000 0.210 251 L C 2.547 179.364 176.870 -0.088 0.000 1.076 251 L CA 1.801 56.639 54.840 -0.003 0.000 0.749 251 L CB -0.527 41.566 42.059 0.057 0.000 0.893 251 L HN 0.375 nan 8.230 nan 0.000 0.432 252 M N -0.860 118.699 119.600 -0.068 0.000 2.279 252 M HA -0.185 4.297 4.480 0.003 0.000 0.264 252 M C 1.950 178.184 176.300 -0.109 0.000 1.062 252 M CA 1.403 56.644 55.300 -0.097 0.000 1.099 252 M CB -0.381 32.175 32.600 -0.073 0.000 1.394 252 M HN 0.326 nan 8.290 nan 0.000 0.426 253 N N 0.038 118.658 118.700 -0.133 0.000 2.109 253 N HA -0.101 4.641 4.740 0.003 0.000 0.188 253 N C 1.636 177.029 175.510 -0.196 0.000 1.034 253 N CA 1.044 53.998 53.050 -0.160 0.000 0.846 253 N CB 0.001 38.375 38.487 -0.188 0.000 1.010 253 N HN 0.251 nan 8.380 nan 0.000 0.425 254 K N 1.429 121.656 120.400 -0.289 0.000 2.031 254 K HA -0.013 4.309 4.320 0.003 0.000 0.205 254 K C 2.067 178.582 176.600 -0.140 0.000 1.049 254 K CA 0.860 56.998 56.287 -0.248 0.000 0.939 254 K CB -0.280 32.014 32.500 -0.343 0.000 0.717 254 K HN 0.425 nan 8.250 nan 0.000 0.438 255 I N -3.381 117.119 120.570 -0.117 0.000 4.018 255 I HA 0.335 4.507 4.170 0.003 0.000 0.337 255 I C 0.481 176.546 176.117 -0.086 0.000 1.327 255 I CA -0.093 61.158 61.300 -0.081 0.000 1.100 255 I CB 0.437 38.403 38.000 -0.056 0.000 1.025 255 I HN 0.083 nan 8.210 nan 0.000 0.396 256 G N 1.076 109.814 108.800 -0.103 0.000 2.699 256 G HA2 -0.176 3.786 3.960 0.003 0.000 0.686 256 G HA3 -0.176 3.786 3.960 0.003 0.000 0.686 256 G C 0.038 174.846 174.900 -0.153 0.000 1.301 256 G CA -0.432 44.601 45.100 -0.113 0.000 0.816 256 G HN -0.041 nan 8.290 nan 0.000 0.595 257 V N 0.622 120.412 119.914 -0.207 0.000 2.261 257 V HA -0.222 3.900 4.120 0.003 0.000 0.246 257 V C 2.959 178.865 176.094 -0.313 0.000 1.047 257 V CA 3.125 65.216 62.300 -0.348 0.000 1.015 257 V CB -0.649 30.832 31.823 -0.570 0.000 0.642 257 V HN 0.955 nan 8.190 nan 0.000 0.446 258 Q N 0.925 120.588 119.800 -0.227 0.000 2.030 258 Q HA -0.213 4.129 4.340 0.003 0.000 0.204 258 Q C 1.984 177.894 176.000 -0.150 0.000 0.986 258 Q CA 2.285 57.982 55.803 -0.177 0.000 0.843 258 Q CB -0.511 28.163 28.738 -0.106 0.000 0.904 258 Q HN 0.632 nan 8.270 nan 0.000 0.420 259 N N -0.717 117.913 118.700 -0.116 0.000 2.120 259 N HA -0.110 4.632 4.740 0.003 0.000 0.188 259 N C 1.686 177.142 175.510 -0.091 0.000 1.024 259 N CA 1.842 54.842 53.050 -0.084 0.000 0.852 259 N CB -0.723 37.726 38.487 -0.064 0.000 1.003 259 N HN 0.342 nan 8.380 nan 0.000 0.424 260 T N 2.235 116.718 114.554 -0.118 0.000 2.652 260 T HA -0.054 4.298 4.350 0.003 0.000 0.267 260 T C 2.125 176.739 174.700 -0.144 0.000 1.039 260 T CA 0.800 62.835 62.100 -0.109 0.000 1.153 260 T CB -0.390 68.408 68.868 -0.118 0.000 0.863 260 T HN 0.154 nan 8.240 nan 0.000 0.428 261 L N 0.193 121.257 121.223 -0.264 0.000 2.079 261 L HA -0.095 4.247 4.340 0.003 0.000 0.210 261 L C 2.673 179.409 176.870 -0.224 0.000 1.081 261 L CA 1.305 55.877 54.840 -0.448 0.000 0.752 261 L CB -0.577 40.981 42.059 -0.835 0.000 0.896 261 L HN 0.319 nan 8.230 nan 0.000 0.433 262 M N -1.308 118.224 119.600 -0.114 0.000 2.446 262 M HA -0.229 4.253 4.480 0.003 0.000 0.263 262 M C 2.143 178.458 176.300 0.024 0.000 1.066 262 M CA 1.495 56.793 55.300 -0.003 0.000 1.087 262 M CB -0.079 32.515 32.600 -0.009 0.000 1.406 262 M HN 0.317 nan 8.290 nan 0.000 0.459 263 M N -0.099 119.503 119.600 0.004 0.000 2.541 263 M HA 0.110 4.592 4.480 0.003 0.000 0.252 263 M C 0.103 176.435 176.300 0.053 0.000 1.125 263 M CA 0.426 55.741 55.300 0.025 0.000 1.091 263 M CB 0.439 33.047 32.600 0.013 0.000 1.420 263 M HN 0.110 nan 8.290 nan 0.000 0.486 264 L N 0.277 121.547 121.223 0.078 0.000 2.365 264 L HA 0.466 4.808 4.340 0.003 0.000 0.267 264 L C -2.173 174.801 176.870 0.175 0.000 1.033 264 L CA -2.318 52.596 54.840 0.123 0.000 0.802 264 L CB 0.144 42.285 42.059 0.137 0.000 1.267 264 L HN -0.104 nan 8.230 nan 0.000 0.457 265 P HA 0.127 nan 4.420 nan 0.000 0.271 265 P C -1.168 176.215 177.300 0.139 0.000 1.226 265 P CA -0.157 63.018 63.100 0.125 0.000 0.765 265 P CB 0.543 32.300 31.700 0.096 0.000 0.835 266 K N 2.862 123.297 120.400 0.058 0.000 2.159 266 K HA 0.527 4.849 4.320 0.003 0.000 0.266 266 K C -0.543 175.990 176.600 -0.112 0.000 0.975 266 K CA -0.872 55.340 56.287 -0.124 0.000 0.865 266 K CB 0.944 33.395 32.500 -0.082 0.000 1.087 266 K HN 0.326 nan 8.250 nan 0.000 0.446 267 V N 0.022 119.831 119.914 -0.176 0.000 3.074 267 V HA 0.675 4.797 4.120 0.003 0.000 0.314 267 V C -1.273 174.750 176.094 -0.119 0.000 1.117 267 V CA -0.918 61.324 62.300 -0.096 0.000 1.014 267 V CB 1.825 33.621 31.823 -0.044 0.000 1.057 267 V HN 0.859 nan 8.190 nan 0.000 0.438 268 K N 1.714 122.071 120.400 -0.072 0.000 2.716 268 K HA 0.678 5.000 4.320 0.003 0.000 0.249 268 K C -2.109 174.464 176.600 -0.044 0.000 1.004 268 K CA -0.374 55.875 56.287 -0.064 0.000 0.968 268 K CB 1.955 34.423 32.500 -0.055 0.000 1.214 268 K HN 0.751 nan 8.250 nan 0.000 0.476 269 V N 3.767 123.656 119.914 -0.042 0.000 2.448 269 V HA 0.257 4.379 4.120 0.003 0.000 0.295 269 V C -0.313 175.761 176.094 -0.033 0.000 1.025 269 V CA -0.552 61.725 62.300 -0.038 0.000 0.859 269 V CB 1.642 33.440 31.823 -0.040 0.000 0.988 269 V HN 0.945 nan 8.190 nan 0.000 0.431 270 D N 3.894 124.276 120.400 -0.031 0.000 2.837 270 D HA -0.197 4.445 4.640 0.003 0.000 0.230 270 D C 1.310 177.598 176.300 -0.020 0.000 1.152 270 D CA 1.648 55.633 54.000 -0.025 0.000 0.736 270 D CB -1.272 39.513 40.800 -0.026 0.000 1.084 270 D HN 1.462 nan 8.370 nan 0.000 0.429 271 G N -0.671 108.116 108.800 -0.021 0.000 2.184 271 G HA2 -0.390 3.572 3.960 0.003 0.000 0.264 271 G HA3 -0.390 3.572 3.960 0.003 0.000 0.264 271 G C 0.360 175.250 174.900 -0.017 0.000 0.975 271 G CA 0.787 45.877 45.100 -0.017 0.000 0.642 271 G HN 0.577 nan 8.290 nan 0.000 0.536 272 K N 1.442 121.830 120.400 -0.021 0.000 2.262 272 K HA 0.582 4.904 4.320 0.003 0.000 0.282 272 K C 0.478 177.053 176.600 -0.043 0.000 1.066 272 K CA -0.614 55.661 56.287 -0.019 0.000 0.901 272 K CB 1.056 33.549 32.500 -0.012 0.000 1.089 272 K HN 0.208 nan 8.250 nan 0.000 0.476 273 V N 4.723 124.608 119.914 -0.049 0.000 2.585 273 V HA 0.158 4.280 4.120 0.003 0.000 0.296 273 V C 0.275 176.269 176.094 -0.167 0.000 1.035 273 V CA 0.190 62.416 62.300 -0.124 0.000 1.084 273 V CB 0.731 32.500 31.823 -0.090 0.000 0.953 273 V HN 0.856 nan 8.190 nan 0.000 0.483 274 D N 2.640 122.843 120.400 -0.328 0.000 2.626 274 D HA 0.492 5.134 4.640 0.003 0.000 0.278 274 D C -1.697 174.261 176.300 -0.571 0.000 1.211 274 D CA -0.479 53.365 54.000 -0.260 0.000 0.903 274 D CB 1.863 42.636 40.800 -0.045 0.000 1.408 274 D HN 0.339 nan 8.370 nan 0.000 0.454 275 Y N -0.229 120.136 120.300 0.108 0.000 2.346 275 Y HA 0.592 5.144 4.550 0.003 0.000 0.332 275 Y C -0.502 175.479 175.900 0.135 0.000 0.985 275 Y CA -0.844 57.320 58.100 0.107 0.000 1.112 275 Y CB 2.222 40.743 38.460 0.101 0.000 1.170 275 Y HN -0.012 nan 8.280 nan 0.000 0.447 276 V N 5.289 125.340 119.914 0.227 0.000 2.623 276 V HA 0.418 4.540 4.120 0.003 0.000 0.304 276 V C -0.487 175.694 176.094 0.144 0.000 1.054 276 V CA -0.874 61.553 62.300 0.213 0.000 0.882 276 V CB 2.100 34.056 31.823 0.221 0.000 1.002 276 V HN 0.628 nan 8.190 nan 0.000 0.424 277 I N 3.696 124.316 120.570 0.083 0.000 2.307 277 I HA 0.280 4.452 4.170 0.003 0.000 0.287 277 I C -0.133 175.988 176.117 0.007 0.000 1.054 277 I CA -0.242 61.084 61.300 0.043 0.000 1.218 277 I CB 1.080 39.096 38.000 0.026 0.000 1.398 277 I HN 0.552 nan 8.210 nan 0.000 0.475 278 D N 5.234 125.667 120.400 0.055 0.000 2.344 278 D HA 0.010 4.652 4.640 0.003 0.000 0.253 278 D C 1.372 177.703 176.300 0.051 0.000 1.255 278 D CA -0.047 53.995 54.000 0.070 0.000 0.894 278 D CB 1.090 41.950 40.800 0.099 0.000 1.067 278 D HN 0.617 nan 8.370 nan 0.000 0.492 279 T N 0.933 115.509 114.554 0.037 0.000 3.118 279 T HA 0.326 4.678 4.350 0.003 0.000 0.260 279 T C 1.118 175.857 174.700 0.064 0.000 1.139 279 T CA 0.174 62.298 62.100 0.040 0.000 1.085 279 T CB -0.291 68.592 68.868 0.025 0.000 0.934 279 T HN 0.645 nan 8.240 nan 0.000 0.518 280 G N -0.110 108.739 108.800 0.082 0.000 2.699 280 G HA2 0.112 4.074 3.960 0.003 0.000 0.686 280 G HA3 0.112 4.074 3.960 0.003 0.000 0.686 280 G C -1.024 173.936 174.900 0.099 0.000 1.301 280 G CA -0.493 44.658 45.100 0.086 0.000 0.816 280 G HN 0.890 nan 8.290 nan 0.000 0.595 281 V N 1.172 121.138 119.914 0.087 0.000 2.925 281 V HA 0.743 4.865 4.120 0.003 0.000 0.311 281 V C -1.325 174.796 176.094 0.044 0.000 1.104 281 V CA -0.843 61.499 62.300 0.069 0.000 0.954 281 V CB 2.190 34.054 31.823 0.068 0.000 1.022 281 V HN 0.869 nan 8.190 nan 0.000 0.427 282 D N 4.215 124.623 120.400 0.013 0.000 2.492 282 D HA 0.347 4.989 4.640 0.003 0.000 0.248 282 D C -0.652 175.573 176.300 -0.126 0.000 1.101 282 D CA -0.180 53.816 54.000 -0.007 0.000 0.840 282 D CB 2.348 43.210 40.800 0.103 0.000 1.209 282 D HN 0.297 nan 8.370 nan 0.000 0.524 283 V N 2.461 122.315 119.914 -0.098 0.000 2.470 283 V HA 0.145 4.267 4.120 0.003 0.000 0.276 283 V C 0.395 176.388 176.094 -0.168 0.000 1.040 283 V CA -0.291 61.929 62.300 -0.134 0.000 1.008 283 V CB 1.182 32.958 31.823 -0.079 0.000 0.990 283 V HN 0.268 nan 8.190 nan 0.000 0.477 284 V N 5.030 124.798 119.914 -0.242 0.000 2.487 284 V HA 0.720 4.842 4.120 0.003 0.000 0.298 284 V C 0.206 176.201 176.094 -0.164 0.000 1.028 284 V CA -0.314 61.819 62.300 -0.279 0.000 0.860 284 V CB 2.004 33.495 31.823 -0.553 0.000 0.991 284 V HN 1.023 nan 8.190 nan 0.000 0.427 285 T N 2.135 116.631 114.554 -0.097 0.000 2.887 285 T HA 0.551 4.903 4.350 0.003 0.000 0.292 285 T C -2.409 172.278 174.700 -0.022 0.000 1.087 285 T CA -2.102 59.968 62.100 -0.051 0.000 1.009 285 T CB 2.429 71.278 68.868 -0.031 0.000 1.203 285 T HN 0.288 nan 8.240 nan 0.000 0.518 286 P HA -0.110 nan 4.420 nan 0.000 0.216 286 P C 1.509 178.823 177.300 0.024 0.000 1.150 286 P CA 0.904 64.016 63.100 0.019 0.000 0.837 286 P CB 0.105 31.820 31.700 0.025 0.000 0.786 287 E N 0.785 120.994 120.200 0.015 0.000 2.038 287 E HA -0.220 4.132 4.350 0.003 0.000 0.195 287 E C 1.046 177.660 176.600 0.024 0.000 1.000 287 E CA 1.796 58.206 56.400 0.017 0.000 0.803 287 E CB -0.478 29.227 29.700 0.009 0.000 0.750 287 E HN 0.239 nan 8.360 nan 0.000 0.448 288 N N 0.778 119.491 118.700 0.022 0.000 2.235 288 N HA -0.056 4.686 4.740 0.003 0.000 0.209 288 N C 1.624 177.179 175.510 0.075 0.000 1.122 288 N CA 0.025 53.099 53.050 0.038 0.000 0.845 288 N CB -0.053 38.451 38.487 0.029 0.000 1.004 288 N HN 0.137 nan 8.380 nan 0.000 0.499 289 L N 0.950 122.217 121.223 0.073 0.000 2.012 289 L HA -0.128 4.214 4.340 0.003 0.000 0.210 289 L C 1.040 178.007 176.870 0.162 0.000 1.073 289 L CA 2.020 56.935 54.840 0.124 0.000 0.748 289 L CB -0.783 41.338 42.059 0.104 0.000 0.891 289 L HN 0.031 nan 8.230 nan 0.000 0.431 290 D N -0.711 119.751 120.400 0.103 0.000 2.144 290 D HA -0.202 4.440 4.640 0.003 0.000 0.199 290 D C 2.124 178.454 176.300 0.050 0.000 0.984 290 D CA 1.258 55.299 54.000 0.068 0.000 0.834 290 D CB -0.028 40.793 40.800 0.035 0.000 0.955 290 D HN 0.428 nan 8.370 nan 0.000 0.465 291 E N -0.203 120.033 120.200 0.060 0.000 2.106 291 E HA -0.173 4.179 4.350 0.003 0.000 0.192 291 E C 1.971 178.613 176.600 0.070 0.000 0.984 291 E CA 0.671 57.099 56.400 0.046 0.000 0.806 291 E CB -0.384 29.344 29.700 0.047 0.000 0.750 291 E HN 0.467 nan 8.360 nan 0.000 0.458 292 Y N 0.417 120.713 120.300 -0.006 0.000 2.128 292 Y HA -0.217 4.335 4.550 0.003 0.000 0.284 292 Y C 1.805 177.702 175.900 -0.006 0.000 1.154 292 Y CA 1.806 59.902 58.100 -0.008 0.000 1.149 292 Y CB -0.103 38.352 38.460 -0.010 0.000 0.976 292 Y HN 0.025 nan 8.280 nan 0.000 0.505 293 L N 0.659 121.815 121.223 -0.113 0.000 2.046 293 L HA -0.246 4.096 4.340 0.003 0.000 0.208 293 L C 2.622 179.379 176.870 -0.189 0.000 1.077 293 L CA 1.913 56.636 54.840 -0.195 0.000 0.747 293 L CB -0.698 41.343 42.059 -0.030 0.000 0.896 293 L HN 0.231 nan 8.230 nan 0.000 0.432 294 K N 1.022 121.351 120.400 -0.117 0.000 2.032 294 K HA -0.272 4.050 4.320 0.003 0.000 0.209 294 K C 2.262 178.790 176.600 -0.120 0.000 1.048 294 K CA 1.788 58.014 56.287 -0.101 0.000 0.927 294 K CB -0.080 32.381 32.500 -0.065 0.000 0.712 294 K HN 0.117 nan 8.250 nan 0.000 0.441 295 K N -0.097 120.224 120.400 -0.132 0.000 2.032 295 K HA -0.151 4.171 4.320 0.003 0.000 0.209 295 K C 2.254 178.746 176.600 -0.180 0.000 1.048 295 K CA 1.724 57.935 56.287 -0.126 0.000 0.927 295 K CB -0.026 32.426 32.500 -0.080 0.000 0.712 295 K HN 0.165 nan 8.250 nan 0.000 0.441 296 M N 0.730 120.141 119.600 -0.315 0.000 2.117 296 M HA -0.157 4.325 4.480 0.003 0.000 0.262 296 M C 2.077 178.263 176.300 -0.191 0.000 1.065 296 M CA 1.574 56.694 55.300 -0.299 0.000 1.114 296 M CB -0.931 31.393 32.600 -0.460 0.000 1.361 296 M HN 0.287 nan 8.290 nan 0.000 0.408 297 E N 0.505 120.614 120.200 -0.152 0.000 2.058 297 E HA -0.210 4.142 4.350 0.003 0.000 0.194 297 E C 1.759 178.315 176.600 -0.073 0.000 0.997 297 E CA 1.422 57.778 56.400 -0.074 0.000 0.801 297 E CB 0.098 29.781 29.700 -0.028 0.000 0.746 297 E HN 0.539 nan 8.360 nan 0.000 0.450 298 E N -0.061 120.089 120.200 -0.082 0.000 2.208 298 E HA -0.092 4.260 4.350 0.003 0.000 0.193 298 E C 1.866 178.421 176.600 -0.076 0.000 0.988 298 E CA 0.376 56.734 56.400 -0.070 0.000 0.828 298 E CB 0.097 29.756 29.700 -0.068 0.000 0.763 298 E HN 0.330 nan 8.360 nan 0.000 0.478 299 L N -0.307 120.859 121.223 -0.094 0.000 2.610 299 L HA 0.047 4.389 4.340 0.003 0.000 0.232 299 L C 1.299 178.097 176.870 -0.120 0.000 1.149 299 L CA 0.432 55.215 54.840 -0.095 0.000 0.872 299 L CB -0.154 41.848 42.059 -0.094 0.000 0.992 299 L HN 0.308 nan 8.230 nan 0.000 0.447 300 G N 0.913 109.635 108.800 -0.130 0.000 2.143 300 G HA2 -0.294 3.668 3.960 0.003 0.000 0.248 300 G HA3 -0.294 3.668 3.960 0.003 0.000 0.248 300 G C 0.204 174.915 174.900 -0.314 0.000 0.991 300 G CA -0.112 44.891 45.100 -0.162 0.000 0.689 300 G HN 0.332 nan 8.290 nan 0.000 0.522 301 I N 2.294 122.671 120.570 -0.322 0.000 2.304 301 I HA 0.266 4.438 4.170 0.003 0.000 0.291 301 I C -1.792 174.115 176.117 -0.349 0.000 1.018 301 I CA -2.310 58.703 61.300 -0.478 0.000 1.260 301 I CB 1.372 39.195 38.000 -0.294 0.000 1.390 301 I HN -0.117 nan 8.210 nan 0.000 0.475 302 P HA 0.198 nan 4.420 nan 0.000 0.271 302 P C -0.815 176.433 177.300 -0.086 0.000 1.220 302 P CA 0.084 63.066 63.100 -0.197 0.000 0.768 302 P CB 0.710 32.297 31.700 -0.188 0.000 0.848 303 I N 3.489 124.078 120.570 0.032 0.000 2.468 303 I HA 0.206 4.378 4.170 0.003 0.000 0.285 303 I C 0.621 176.868 176.117 0.217 0.000 1.039 303 I CA -0.743 60.621 61.300 0.107 0.000 1.074 303 I CB 1.879 39.935 38.000 0.094 0.000 1.228 303 I HN 0.218 nan 8.210 nan 0.000 0.436 304 K N 5.884 126.385 120.400 0.169 0.000 3.006 304 K HA 0.320 4.642 4.320 0.003 0.000 0.262 304 K C -0.906 175.862 176.600 0.281 0.000 1.289 304 K CA 0.103 56.495 56.287 0.174 0.000 1.245 304 K CB 0.038 32.589 32.500 0.085 0.000 1.614 304 K HN 0.386 nan 8.250 nan 0.000 0.322 305 F N -0.459 119.576 119.950 0.142 0.000 2.650 305 F HA 0.458 4.986 4.527 0.003 0.000 0.310 305 F C 0.104 175.904 175.800 -0.001 0.000 1.112 305 F CA 0.144 58.183 58.000 0.065 0.000 0.986 305 F CB 1.369 40.398 39.000 0.048 0.000 1.285 305 F HN 0.410 nan 8.300 nan 0.000 0.440 306 G N 2.659 111.054 108.800 -0.676 0.000 2.741 306 G HA2 0.066 4.028 3.960 0.003 0.000 0.222 306 G HA3 0.066 4.028 3.960 0.003 0.000 0.222 306 G C -0.647 174.032 174.900 -0.368 0.000 1.364 306 G CA -0.458 44.343 45.100 -0.497 0.000 0.866 306 G HN 1.700 nan 8.290 nan 0.000 0.555 307 S N 0.039 115.544 115.700 -0.325 0.000 2.617 307 S HA 0.719 5.191 4.470 0.003 0.000 0.269 307 S C -0.109 174.205 174.600 -0.478 0.000 1.292 307 S CA -0.109 57.941 58.200 -0.251 0.000 1.010 307 S CB 1.362 64.486 63.200 -0.127 0.000 0.944 307 S HN 0.946 nan 8.310 nan 0.000 0.536 308 H N 0.123 119.192 119.070 -0.002 0.000 2.851 308 H HA 0.392 4.950 4.556 0.003 0.000 0.372 308 H C -0.918 174.456 175.328 0.078 0.000 1.158 308 H CA -0.491 55.572 56.048 0.025 0.000 1.159 308 H CB 1.704 31.464 29.762 -0.003 0.000 1.757 308 H HN 0.845 nan 8.280 nan 0.000 0.546 309 H N 1.524 120.658 119.070 0.107 0.000 2.457 309 H HA 0.185 4.743 4.556 0.003 0.000 0.335 309 H C -1.100 174.286 175.328 0.095 0.000 1.115 309 H CA -0.484 55.605 56.048 0.069 0.000 1.219 309 H CB 1.407 31.183 29.762 0.024 0.000 1.471 309 H HN 0.646 nan 8.280 nan 0.000 0.491 310 H N 3.852 122.579 119.070 -0.572 0.000 2.505 310 H HA 0.164 4.722 4.556 0.003 0.000 0.338 310 H C -1.038 173.874 175.328 -0.694 0.000 1.057 310 H CA -0.557 55.188 56.048 -0.506 0.000 1.202 310 H CB 0.410 29.926 29.762 -0.410 0.000 1.466 310 H HN 0.602 nan 8.280 nan 0.000 0.499 311 H N 5.913 124.341 119.070 -1.071 0.000 2.652 311 H HA 0.156 4.714 4.556 0.003 0.000 0.298 311 H C -0.484 174.141 175.328 -1.172 0.000 1.076 311 H CA -0.514 55.028 56.048 -0.844 0.000 1.360 311 H CB 0.249 29.719 29.762 -0.486 0.000 1.421 311 H HN 0.719 nan 8.280 nan 0.000 0.464 312 H N 5.523 123.996 119.070 -0.995 0.000 2.742 312 H HA 0.092 4.650 4.556 0.003 0.000 0.302 312 H C 0.587 175.518 175.328 -0.662 0.000 1.069 312 H CA -0.181 55.492 56.048 -0.626 0.000 1.446 312 H CB 0.626 30.202 29.762 -0.310 0.000 1.462 312 H HN 0.669 nan 8.280 nan 0.000 0.499 313 H N 0.000 119.028 119.070 -0.069 0.000 2.539 313 H HA 0.000 4.558 4.556 0.003 0.000 0.296 313 H CA 0.000 56.052 56.048 0.007 0.000 1.023 313 H CB 0.000 29.804 29.762 0.070 0.000 1.292 313 H HN 0.000 nan 8.280 nan 0.000 0.496