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 2g82_1_O DATA FIRST_RESID 1 DATA SEQUENCE MKVGINGFGR IGRQVFRILH SRGVEVALIN DLTDNKTLAH LLKYDSIYHR DATA SEQUENCE FPGEVAYDDQ YLYVDGKAIR ATAVKDPKEI PWAEAGVGVV IESTGVFTDA DATA SEQUENCE DKAKAHLEGG AKKVIITAPA KGEDITIVMG VNHEAYDPSR HHIISNASXT DATA SEQUENCE TNSLAPVMKV LEEAFGVEKA LMTTVHSYTN DQRLLDLPHK DLRRARAAAI DATA SEQUENCE NIIPTTTGAA KATALVLPSL KGRFDGMALR VPTATGSISD ITALLKREVT DATA SEQUENCE AEEVNAALKA AAEGPLKGIL AYTEDEIVLQ DIVMDPHSSI VDAKLTKALG DATA SEQUENCE NMVKVFAWYD NEWGYANRVA DLVELVLRKG 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 2 K N 1.003 121.406 120.400 0.005 0.000 2.148 2 K HA 0.943 5.263 4.320 0.000 0.000 0.239 2 K C -0.555 176.041 176.600 -0.007 0.000 1.018 2 K CA -0.910 55.386 56.287 0.014 0.000 0.923 2 K CB 2.145 34.672 32.500 0.044 0.000 1.117 2 K HN 0.653 nan 8.250 nan 0.000 0.477 3 V N 0.616 120.534 119.914 0.006 0.000 2.547 3 V HA 0.515 4.635 4.120 0.000 0.000 0.299 3 V C 0.289 176.392 176.094 0.016 0.000 1.040 3 V CA -0.666 61.619 62.300 -0.024 0.000 0.913 3 V CB 1.591 33.407 31.823 -0.012 0.000 0.992 3 V HN 0.932 nan 8.190 nan 0.000 0.449 4 G N 3.189 111.942 108.800 -0.079 0.000 2.498 4 G HA2 0.805 4.765 3.960 0.000 0.000 0.312 4 G HA3 0.805 4.765 3.960 0.000 0.000 0.312 4 G C -1.333 173.562 174.900 -0.009 0.000 1.230 4 G CA -0.649 44.468 45.100 0.028 0.000 0.968 4 G HN 0.581 nan 8.290 nan 0.000 0.481 5 I N 0.995 121.685 120.570 0.200 0.000 2.447 5 I HA 0.251 4.421 4.170 0.000 0.000 0.287 5 I C -0.953 175.358 176.117 0.323 0.000 1.023 5 I CA -0.870 60.550 61.300 0.201 0.000 1.083 5 I CB 2.368 40.524 38.000 0.260 0.000 1.245 5 I HN 0.310 nan 8.210 nan 0.000 0.434 6 N N 4.587 123.459 118.700 0.287 0.000 2.469 6 N HA 0.619 5.359 4.740 0.000 0.000 0.253 6 N C -0.268 175.417 175.510 0.291 0.000 0.970 6 N CA 0.041 53.301 53.050 0.351 0.000 0.940 6 N CB 1.409 40.170 38.487 0.456 0.000 1.128 6 N HN 0.851 nan 8.380 nan 0.000 0.503 7 G N 3.037 111.999 108.800 0.269 0.000 2.721 7 G HA2 -0.190 3.770 3.960 0.000 0.000 0.462 7 G HA3 -0.190 3.770 3.960 0.000 0.000 0.462 7 G C -0.714 174.351 174.900 0.276 0.000 1.062 7 G CA -0.790 44.452 45.100 0.237 0.000 1.233 7 G HN 0.485 nan 8.290 nan 0.000 0.545 8 F N 3.192 123.187 119.950 0.074 0.000 2.733 8 F HA 0.519 5.046 4.527 0.000 0.000 0.344 8 F C 1.158 176.996 175.800 0.063 0.000 1.179 8 F CA -0.044 57.988 58.000 0.052 0.000 1.316 8 F CB -0.158 38.842 39.000 0.001 0.000 1.577 8 F HN 0.549 nan 8.300 nan 0.000 0.591 9 G N 1.158 109.985 108.800 0.046 0.000 2.695 9 G HA2 0.165 4.125 3.960 0.000 0.000 0.213 9 G HA3 0.165 4.125 3.960 0.000 0.000 0.213 9 G C 1.039 175.925 174.900 -0.023 0.000 1.406 9 G CA -0.405 44.706 45.100 0.018 0.000 1.049 9 G HN 0.115 nan 8.290 nan 0.000 0.573 10 R N -0.729 119.797 120.500 0.043 0.000 2.083 10 R HA -0.063 4.277 4.340 0.000 0.000 0.237 10 R C 2.411 178.769 176.300 0.096 0.000 1.137 10 R CA 0.910 57.061 56.100 0.085 0.000 0.951 10 R CB -0.922 29.452 30.300 0.122 0.000 0.851 10 R HN 0.402 nan 8.270 nan 0.000 0.434 11 I N -0.256 120.375 120.570 0.103 0.000 2.233 11 I HA -0.070 4.100 4.170 0.000 0.000 0.243 11 I C 2.421 178.583 176.117 0.075 0.000 1.093 11 I CA 1.441 62.814 61.300 0.121 0.000 1.380 11 I CB -1.855 36.252 38.000 0.179 0.000 1.067 11 I HN 0.200 nan 8.210 nan 0.000 0.413 12 G N 1.109 109.951 108.800 0.070 0.000 2.469 12 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 12 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 12 G C 1.897 176.800 174.900 0.005 0.000 1.150 12 G CA 0.490 45.651 45.100 0.101 0.000 0.763 12 G HN 0.337 nan 8.290 nan 0.000 0.561 13 R N -0.492 119.843 120.500 -0.275 0.000 2.073 13 R HA -0.009 4.331 4.340 0.000 0.000 0.229 13 R C 2.763 179.073 176.300 0.017 0.000 1.120 13 R CA 1.069 56.913 56.100 -0.426 0.000 0.967 13 R CB -0.250 29.686 30.300 -0.606 0.000 0.862 13 R HN 0.258 nan 8.270 nan 0.000 0.436 14 Q N 0.513 120.331 119.800 0.031 0.000 2.079 14 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 14 Q C 2.311 178.217 176.000 -0.157 0.000 0.974 14 Q CA 1.114 56.910 55.803 -0.011 0.000 0.840 14 Q CB -0.619 28.090 28.738 -0.048 0.000 0.898 14 Q HN 0.151 nan 8.270 nan 0.000 0.430 15 V N 0.916 120.781 119.914 -0.082 0.000 2.332 15 V HA -0.244 3.876 4.120 0.000 0.000 0.248 15 V C 2.009 178.113 176.094 0.016 0.000 1.055 15 V CA 1.822 64.069 62.300 -0.087 0.000 1.038 15 V CB -0.729 31.083 31.823 -0.019 0.000 0.651 15 V HN 0.238 nan 8.190 nan 0.000 0.450 16 F N 1.082 121.064 119.950 0.052 0.000 2.102 16 F HA -0.190 4.337 4.527 0.000 0.000 0.298 16 F C 2.666 178.577 175.800 0.185 0.000 1.105 16 F CA 1.805 59.900 58.000 0.158 0.000 1.239 16 F CB -0.239 38.948 39.000 0.311 0.000 0.991 16 F HN -0.062 nan 8.300 nan 0.000 0.474 17 R N 0.325 120.948 120.500 0.204 0.000 2.091 17 R HA -0.185 4.155 4.340 0.000 0.000 0.238 17 R C 2.226 178.537 176.300 0.017 0.000 1.136 17 R CA 2.112 58.348 56.100 0.226 0.000 0.959 17 R CB -0.701 29.828 30.300 0.381 0.000 0.856 17 R HN 0.403 nan 8.270 nan 0.000 0.437 18 I N 0.677 121.160 120.570 -0.145 0.000 2.233 18 I HA -0.261 3.909 4.170 0.000 0.000 0.243 18 I C 2.297 178.314 176.117 -0.166 0.000 1.093 18 I CA 1.114 62.283 61.300 -0.217 0.000 1.380 18 I CB -0.222 37.511 38.000 -0.445 0.000 1.067 18 I HN 0.102 nan 8.210 nan 0.000 0.413 19 L N -0.095 121.021 121.223 -0.178 0.000 2.042 19 L HA -0.282 4.058 4.340 0.000 0.000 0.210 19 L C 2.734 179.504 176.870 -0.166 0.000 1.076 19 L CA 1.601 56.346 54.840 -0.159 0.000 0.749 19 L CB -0.901 41.082 42.059 -0.128 0.000 0.893 19 L HN 0.345 nan 8.230 nan 0.000 0.432 20 H N 0.172 119.025 119.070 -0.363 0.000 2.352 20 H HA -0.183 4.373 4.556 0.000 0.000 0.299 20 H C 2.453 177.699 175.328 -0.136 0.000 1.097 20 H CA 1.869 57.732 56.048 -0.308 0.000 1.311 20 H CB 0.011 29.509 29.762 -0.439 0.000 1.377 20 H HN 0.369 nan 8.280 nan 0.000 0.504 21 S N -0.173 115.451 115.700 -0.127 0.000 2.423 21 S HA -0.091 4.379 4.470 0.000 0.000 0.231 21 S C 1.957 176.474 174.600 -0.138 0.000 1.014 21 S CA 0.829 58.950 58.200 -0.132 0.000 0.965 21 S CB -0.090 63.088 63.200 -0.037 0.000 0.785 21 S HN 0.475 nan 8.310 nan 0.000 0.495 22 R N 0.684 121.104 120.500 -0.133 0.000 2.297 22 R HA 0.247 4.587 4.340 0.000 0.000 0.197 22 R C 1.435 177.665 176.300 -0.116 0.000 0.943 22 R CA 0.412 56.444 56.100 -0.113 0.000 1.038 22 R CB -0.273 29.961 30.300 -0.109 0.000 0.957 22 R HN 0.593 nan 8.270 nan 0.000 0.484 23 G N 1.080 109.789 108.800 -0.151 0.000 2.147 23 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 23 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 23 G C -0.017 174.832 174.900 -0.084 0.000 1.005 23 G CA 0.010 45.033 45.100 -0.128 0.000 0.713 23 G HN 0.141 nan 8.290 nan 0.000 0.515 24 V N 0.588 120.451 119.914 -0.085 0.000 2.406 24 V HA 0.681 4.801 4.120 0.000 0.000 0.272 24 V C 0.720 176.799 176.094 -0.024 0.000 1.043 24 V CA 0.205 62.472 62.300 -0.054 0.000 0.915 24 V CB 0.991 32.775 31.823 -0.065 0.000 0.988 24 V HN 0.789 nan 8.190 nan 0.000 0.466 25 E N 4.491 124.697 120.200 0.009 0.000 2.223 25 E HA 0.494 4.844 4.350 0.000 0.000 0.282 25 E C -0.503 176.149 176.600 0.086 0.000 1.046 25 E CA -0.338 56.097 56.400 0.059 0.000 0.857 25 E CB 1.346 31.081 29.700 0.057 0.000 1.055 25 E HN 0.558 nan 8.360 nan 0.000 0.409 26 V N 1.841 121.850 119.914 0.158 0.000 2.407 26 V HA 0.552 4.672 4.120 0.000 0.000 0.278 26 V C 1.181 177.385 176.094 0.184 0.000 1.037 26 V CA 0.419 62.839 62.300 0.201 0.000 0.900 26 V CB 1.073 33.114 31.823 0.363 0.000 0.983 26 V HN 0.989 nan 8.190 nan 0.000 0.459 27 A N 5.028 127.935 122.820 0.145 0.000 2.229 27 A HA 0.571 4.891 4.320 0.000 0.000 0.211 27 A C 0.180 177.833 177.584 0.115 0.000 1.193 27 A CA 0.270 52.382 52.037 0.125 0.000 0.879 27 A CB 0.303 19.372 19.000 0.115 0.000 0.911 27 A HN 0.634 nan 8.150 nan 0.000 0.492 28 L N -0.145 121.166 121.223 0.146 0.000 2.513 28 L HA 0.614 4.954 4.340 0.000 0.000 0.261 28 L C -2.034 174.898 176.870 0.103 0.000 0.945 28 L CA -0.546 54.352 54.840 0.096 0.000 0.848 28 L CB 2.159 44.298 42.059 0.133 0.000 1.334 28 L HN 0.151 nan 8.230 nan 0.000 0.407 29 I N 3.623 124.142 120.570 -0.085 0.000 2.436 29 I HA 0.420 4.590 4.170 0.000 0.000 0.289 29 I C -0.870 175.143 176.117 -0.174 0.000 1.010 29 I CA -0.460 60.743 61.300 -0.162 0.000 1.098 29 I CB 2.016 39.690 38.000 -0.543 0.000 1.266 29 I HN 0.530 nan 8.210 nan 0.000 0.434 30 N N 4.853 123.522 118.700 -0.052 0.000 2.321 30 N HA 0.452 5.192 4.740 0.000 0.000 0.299 30 N C -1.397 174.132 175.510 0.032 0.000 1.048 30 N CA -0.313 52.699 53.050 -0.064 0.000 0.836 30 N CB 2.054 40.485 38.487 -0.093 0.000 1.269 30 N HN 0.654 nan 8.380 nan 0.000 0.486 31 D N 1.753 122.160 120.400 0.012 0.000 3.344 31 D HA 0.315 4.955 4.640 0.000 0.000 0.308 31 D C -0.204 176.123 176.300 0.045 0.000 1.356 31 D CA -0.276 53.766 54.000 0.070 0.000 0.998 31 D CB 0.783 41.640 40.800 0.095 0.000 1.370 31 D HN 0.419 nan 8.370 nan 0.000 0.610 32 L N 0.455 121.707 121.223 0.048 0.000 2.766 32 L HA 0.222 4.562 4.340 0.000 0.000 0.242 32 L C 0.905 177.783 176.870 0.013 0.000 1.136 32 L CA 0.195 55.053 54.840 0.030 0.000 0.933 32 L CB 1.131 43.212 42.059 0.038 0.000 1.241 32 L HN 0.177 nan 8.230 nan 0.000 0.522 33 T N -0.868 113.691 114.554 0.009 0.000 2.910 33 T HA 0.349 4.699 4.350 0.000 0.000 0.287 33 T C -1.147 173.536 174.700 -0.029 0.000 1.050 33 T CA -0.668 61.431 62.100 -0.002 0.000 1.011 33 T CB 1.551 70.428 68.868 0.015 0.000 1.195 33 T HN 0.209 nan 8.240 nan 0.000 0.540 34 D N 1.278 121.653 120.400 -0.041 0.000 2.377 34 D HA 0.259 4.899 4.640 0.000 0.000 0.245 34 D C 0.878 177.112 176.300 -0.110 0.000 1.196 34 D CA -0.464 53.498 54.000 -0.064 0.000 0.962 34 D CB 0.355 41.123 40.800 -0.053 0.000 1.127 34 D HN 0.329 nan 8.370 nan 0.000 0.471 35 N N -0.116 118.509 118.700 -0.126 0.000 2.331 35 N HA -0.134 4.606 4.740 0.000 0.000 0.180 35 N C 1.367 176.606 175.510 -0.451 0.000 1.019 35 N CA 0.674 53.620 53.050 -0.175 0.000 0.881 35 N CB -0.277 38.193 38.487 -0.030 0.000 0.972 35 N HN 0.585 nan 8.380 nan 0.000 0.435 36 K N 0.479 120.443 120.400 -0.726 0.000 2.074 36 K HA -0.104 4.216 4.320 0.000 0.000 0.209 36 K C 1.403 177.742 176.600 -0.436 0.000 1.048 36 K CA 1.569 57.191 56.287 -1.109 0.000 0.926 36 K CB -0.046 32.087 32.500 -0.612 0.000 0.713 36 K HN 0.065 nan 8.250 nan 0.000 0.444 37 T N 1.553 115.980 114.554 -0.211 0.000 2.812 37 T HA -0.016 4.334 4.350 0.000 0.000 0.264 37 T C 1.789 176.510 174.700 0.036 0.000 1.042 37 T CA 1.032 63.112 62.100 -0.034 0.000 1.140 37 T CB -0.063 68.797 68.868 -0.014 0.000 0.870 37 T HN 0.144 nan 8.240 nan 0.000 0.445 38 L N 0.932 122.149 121.223 -0.010 0.000 2.046 38 L HA -0.099 4.241 4.340 0.000 0.000 0.208 38 L C 3.079 180.006 176.870 0.095 0.000 1.077 38 L CA 1.332 56.224 54.840 0.088 0.000 0.747 38 L CB -0.730 41.288 42.059 -0.070 0.000 0.896 38 L HN 0.239 nan 8.230 nan 0.000 0.432 39 A N -0.569 122.232 122.820 -0.032 0.000 1.902 39 A HA -0.293 4.027 4.320 0.000 0.000 0.217 39 A C 2.128 179.747 177.584 0.058 0.000 1.181 39 A CA 1.974 54.010 52.037 -0.001 0.000 0.623 39 A CB -0.831 18.184 19.000 0.025 0.000 0.818 39 A HN 0.520 nan 8.150 nan 0.000 0.443 40 H N -0.243 118.827 119.070 -0.000 0.000 2.357 40 H HA 0.041 4.597 4.556 0.000 0.000 0.301 40 H C 1.695 177.103 175.328 0.134 0.000 1.082 40 H CA 1.875 57.979 56.048 0.094 0.000 1.342 40 H CB -0.215 29.600 29.762 0.088 0.000 1.389 40 H HN 0.365 nan 8.280 nan 0.000 0.511 41 L N -0.615 120.646 121.223 0.064 0.000 2.156 41 L HA -0.091 4.249 4.340 0.000 0.000 0.208 41 L C 2.298 179.167 176.870 -0.001 0.000 1.095 41 L CA 0.605 55.459 54.840 0.022 0.000 0.770 41 L CB -0.281 41.821 42.059 0.071 0.000 0.914 41 L HN 0.297 nan 8.230 nan 0.000 0.439 42 L N 0.269 121.504 121.223 0.020 0.000 2.056 42 L HA -0.208 4.132 4.340 0.000 0.000 0.207 42 L C 2.520 179.390 176.870 0.001 0.000 1.078 42 L CA 1.818 56.657 54.840 -0.002 0.000 0.749 42 L CB -0.550 41.497 42.059 -0.021 0.000 0.901 42 L HN 0.119 nan 8.230 nan 0.000 0.433 43 K N -1.572 118.769 120.400 -0.099 0.000 2.026 43 K HA -0.159 4.161 4.320 0.000 0.000 0.208 43 K C -0.393 176.031 176.600 -0.292 0.000 1.048 43 K CA 1.125 57.276 56.287 -0.226 0.000 0.929 43 K CB -0.065 32.184 32.500 -0.418 0.000 0.713 43 K HN 0.262 nan 8.250 nan 0.000 0.439 44 Y N 0.651 120.921 120.300 -0.049 0.000 2.328 44 Y HA 0.289 4.839 4.550 0.000 0.000 0.333 44 Y C -0.806 175.090 175.900 -0.008 0.000 0.958 44 Y CA -1.509 56.562 58.100 -0.047 0.000 1.167 44 Y CB 1.562 39.909 38.460 -0.188 0.000 1.151 44 Y HN -0.017 nan 8.280 nan 0.000 0.470 45 D N 1.266 121.807 120.400 0.235 0.000 2.629 45 D HA 0.217 4.857 4.640 0.000 0.000 0.250 45 D C 0.084 176.494 176.300 0.184 0.000 1.126 45 D CA -0.181 53.929 54.000 0.184 0.000 0.852 45 D CB 2.090 43.023 40.800 0.222 0.000 1.335 45 D HN 0.507 nan 8.370 nan 0.000 0.518 46 S N 2.853 118.618 115.700 0.109 0.000 2.447 46 S HA -0.057 4.413 4.470 0.000 0.000 0.233 46 S C 1.752 176.343 174.600 -0.015 0.000 1.006 46 S CA 0.379 58.639 58.200 0.101 0.000 0.957 46 S CB 0.276 63.512 63.200 0.060 0.000 0.773 46 S HN 0.576 nan 8.310 nan 0.000 0.507 47 I N -0.851 119.579 120.570 -0.234 0.000 2.681 47 I HA 0.113 4.283 4.170 0.000 0.000 0.247 47 I C 1.295 176.862 176.117 -0.916 0.000 1.091 47 I CA 1.040 61.955 61.300 -0.641 0.000 1.442 47 I CB -1.295 36.148 38.000 -0.929 0.000 1.219 47 I HN 0.234 nan 8.210 nan 0.000 0.451 48 Y N 0.211 120.361 120.300 -0.250 0.000 2.482 48 Y HA 0.208 4.758 4.550 0.000 0.000 0.270 48 Y C 0.897 176.718 175.900 -0.132 0.000 1.152 48 Y CA -0.450 57.480 58.100 -0.283 0.000 1.292 48 Y CB -0.708 37.635 38.460 -0.196 0.000 1.070 48 Y HN 0.275 nan 8.280 nan 0.000 0.528 49 H N -1.731 117.385 119.070 0.076 0.000 1.452 49 H HA -0.236 4.320 4.556 0.000 0.000 0.090 49 H C 0.278 175.674 175.328 0.114 0.000 1.290 49 H CA -0.358 55.738 56.048 0.080 0.000 1.901 49 H CB -0.547 29.235 29.762 0.034 0.000 2.257 49 H HN 0.065 nan 8.280 nan 0.000 0.961 50 R N 1.523 122.168 120.500 0.241 0.000 2.484 50 R HA 0.106 4.446 4.340 0.000 0.000 0.293 50 R C -0.877 175.503 176.300 0.134 0.000 1.023 50 R CA 0.021 56.209 56.100 0.146 0.000 1.037 50 R CB -0.315 30.049 30.300 0.105 0.000 0.951 50 R HN 0.350 nan 8.270 nan 0.000 0.418 51 F N 7.518 127.477 119.950 0.014 0.000 2.623 51 F HA 0.152 4.679 4.527 0.000 0.000 0.383 51 F C -1.462 174.370 175.800 0.054 0.000 1.077 51 F CA -1.597 56.435 58.000 0.052 0.000 1.268 51 F CB 0.648 39.672 39.000 0.039 0.000 1.053 51 F HN 0.571 nan 8.300 nan 0.000 0.571 52 P HA 0.311 nan 4.420 nan 0.000 0.225 52 P C -0.278 176.864 177.300 -0.264 0.000 1.813 52 P CA 0.259 63.153 63.100 -0.344 0.000 1.013 52 P CB -0.015 31.505 31.700 -0.300 0.000 1.961 53 G N 0.550 109.387 108.800 0.061 0.000 2.315 53 G HA2 0.136 4.096 3.960 0.000 0.000 0.294 53 G HA3 0.136 4.096 3.960 0.000 0.000 0.294 53 G C -1.720 173.410 174.900 0.383 0.000 1.300 53 G CA -0.612 44.666 45.100 0.297 0.000 0.843 53 G HN 0.030 nan 8.290 nan 0.000 0.527 54 E N -0.389 119.983 120.200 0.286 0.000 2.249 54 E HA 0.556 4.907 4.350 0.000 0.000 0.280 54 E C -0.560 176.124 176.600 0.139 0.000 1.016 54 E CA -0.357 56.153 56.400 0.183 0.000 0.830 54 E CB 2.103 31.880 29.700 0.128 0.000 1.081 54 E HN 0.334 nan 8.360 nan 0.000 0.395 55 V N 1.661 121.619 119.914 0.073 0.000 2.531 55 V HA 0.749 4.869 4.120 0.000 0.000 0.301 55 V C -0.122 176.030 176.094 0.097 0.000 1.034 55 V CA -0.601 61.706 62.300 0.011 0.000 0.865 55 V CB 1.543 33.299 31.823 -0.112 0.000 0.995 55 V HN 0.803 nan 8.190 nan 0.000 0.424 56 A N 4.331 127.249 122.820 0.164 0.000 2.564 56 A HA 1.080 5.400 4.320 0.000 0.000 0.288 56 A C -1.553 176.271 177.584 0.401 0.000 1.164 56 A CA -0.613 51.556 52.037 0.219 0.000 0.712 56 A CB 2.266 21.311 19.000 0.076 0.000 1.303 56 A HN 1.551 nan 8.150 nan 0.000 0.418 57 Y N -1.143 119.304 120.300 0.245 0.000 2.656 57 Y HA 0.728 5.278 4.550 0.000 0.000 0.334 57 Y C -1.135 174.933 175.900 0.279 0.000 1.179 57 Y CA -0.765 57.499 58.100 0.274 0.000 1.050 57 Y CB 0.885 39.409 38.460 0.107 0.000 1.308 57 Y HN 0.868 nan 8.280 nan 0.000 0.456 58 D N -0.603 120.011 120.400 0.358 0.000 2.867 58 D HA 0.216 4.856 4.640 0.000 0.000 0.308 58 D C -0.002 176.465 176.300 0.278 0.000 1.202 58 D CA -0.326 53.805 54.000 0.219 0.000 1.035 58 D CB 0.518 41.440 40.800 0.203 0.000 1.427 58 D HN 0.565 nan 8.370 nan 0.000 0.570 59 D N -1.696 118.807 120.400 0.171 0.000 2.182 59 D HA -0.142 4.498 4.640 0.000 0.000 0.201 59 D C 1.260 177.563 176.300 0.007 0.000 0.986 59 D CA 1.537 55.594 54.000 0.095 0.000 0.847 59 D CB 0.305 41.140 40.800 0.058 0.000 0.942 59 D HN 0.249 nan 8.370 nan 0.000 0.467 60 Q N -1.533 118.255 119.800 -0.020 0.000 2.316 60 Q HA 0.121 4.461 4.340 0.000 0.000 0.235 60 Q C -0.486 175.163 176.000 -0.584 0.000 0.863 60 Q CA 0.261 55.886 55.803 -0.297 0.000 0.939 60 Q CB 1.181 29.714 28.738 -0.342 0.000 1.108 60 Q HN 0.356 nan 8.270 nan 0.000 0.522 61 Y N -0.634 119.605 120.300 -0.103 0.000 2.562 61 Y HA 0.422 4.972 4.550 0.000 0.000 0.345 61 Y C -0.527 175.186 175.900 -0.312 0.000 1.045 61 Y CA -1.055 56.859 58.100 -0.309 0.000 1.028 61 Y CB 1.326 39.416 38.460 -0.618 0.000 1.297 61 Y HN -0.160 nan 8.280 nan 0.000 0.463 62 L N 1.890 122.985 121.223 -0.213 0.000 2.360 62 L HA 0.463 4.803 4.340 0.000 0.000 0.271 62 L C -1.342 175.293 176.870 -0.392 0.000 1.057 62 L CA -0.673 54.054 54.840 -0.188 0.000 0.803 62 L CB 0.572 42.485 42.059 -0.243 0.000 1.207 62 L HN 0.489 nan 8.230 nan 0.000 0.445 63 Y N 1.664 121.980 120.300 0.027 0.000 2.326 63 Y HA 0.561 5.111 4.550 0.000 0.000 0.329 63 Y C -0.614 175.287 175.900 0.002 0.000 0.973 63 Y CA -0.927 57.184 58.100 0.019 0.000 1.162 63 Y CB 1.710 40.176 38.460 0.011 0.000 1.147 63 Y HN 0.095 nan 8.280 nan 0.000 0.456 64 V N 3.691 123.688 119.914 0.140 0.000 2.350 64 V HA 0.244 4.364 4.120 0.000 0.000 0.285 64 V C -0.404 175.819 176.094 0.216 0.000 1.014 64 V CA -1.071 61.284 62.300 0.093 0.000 0.831 64 V CB 1.196 33.024 31.823 0.008 0.000 1.000 64 V HN 0.913 nan 8.190 nan 0.000 0.433 65 D N 4.294 124.832 120.400 0.229 0.000 2.837 65 D HA -0.215 4.425 4.640 0.000 0.000 0.230 65 D C 1.335 177.744 176.300 0.182 0.000 1.152 65 D CA 1.695 55.836 54.000 0.234 0.000 0.736 65 D CB -1.117 39.876 40.800 0.321 0.000 1.084 65 D HN 1.363 nan 8.370 nan 0.000 0.429 66 G N -1.500 107.403 108.800 0.172 0.000 2.241 66 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 66 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 66 G C 0.549 175.568 174.900 0.198 0.000 0.998 66 G CA 1.065 46.254 45.100 0.148 0.000 0.621 66 G HN 1.036 nan 8.290 nan 0.000 0.519 67 K N 0.416 120.934 120.400 0.197 0.000 2.339 67 K HA 0.864 5.184 4.320 0.000 0.000 0.286 67 K C 0.454 177.126 176.600 0.120 0.000 1.050 67 K CA 0.767 57.150 56.287 0.160 0.000 0.956 67 K CB 0.765 33.371 32.500 0.177 0.000 0.990 67 K HN 1.971 nan 8.250 nan 0.000 0.475 68 A N 2.478 125.315 122.820 0.029 0.000 2.409 68 A HA 0.682 5.002 4.320 0.000 0.000 0.262 68 A C -0.193 177.338 177.584 -0.087 0.000 1.113 68 A CA -0.366 51.534 52.037 -0.228 0.000 0.790 68 A CB -0.175 18.573 19.000 -0.421 0.000 1.046 68 A HN 0.794 nan 8.150 nan 0.000 0.496 69 I N 2.028 122.549 120.570 -0.082 0.000 2.478 69 I HA 0.312 4.482 4.170 0.000 0.000 0.287 69 I C 0.198 176.345 176.117 0.051 0.000 1.042 69 I CA -0.813 60.497 61.300 0.017 0.000 1.067 69 I CB 1.852 39.821 38.000 -0.052 0.000 1.233 69 I HN 0.758 nan 8.210 nan 0.000 0.431 70 R N 4.738 125.273 120.500 0.059 0.000 2.585 70 R HA 0.499 4.839 4.340 0.000 0.000 0.275 70 R C -0.740 175.410 176.300 -0.250 0.000 1.018 70 R CA 0.293 56.263 56.100 -0.216 0.000 1.072 70 R CB 0.525 30.712 30.300 -0.188 0.000 0.953 70 R HN 0.755 nan 8.270 nan 0.000 0.419 71 A N 3.420 126.044 122.820 -0.326 0.000 2.402 71 A HA 0.559 4.879 4.320 0.000 0.000 0.291 71 A C -0.867 176.567 177.584 -0.250 0.000 1.051 71 A CA -0.338 51.530 52.037 -0.281 0.000 0.716 71 A CB 1.295 20.128 19.000 -0.278 0.000 1.223 71 A HN 0.854 nan 8.150 nan 0.000 0.425 72 T N -1.436 112.984 114.554 -0.224 0.000 2.887 72 T HA 0.825 5.175 4.350 0.000 0.000 0.292 72 T C -0.298 174.320 174.700 -0.137 0.000 1.087 72 T CA -0.185 61.802 62.100 -0.188 0.000 1.009 72 T CB 1.998 70.731 68.868 -0.224 0.000 1.203 72 T HN 1.875 nan 8.240 nan 0.000 0.518 73 A N 1.324 124.080 122.820 -0.105 0.000 3.159 73 A HA 0.636 4.956 4.320 0.000 0.000 0.330 73 A C -0.609 176.944 177.584 -0.052 0.000 1.032 73 A CA -0.591 51.409 52.037 -0.062 0.000 0.841 73 A CB 0.108 19.080 19.000 -0.045 0.000 1.093 73 A HN 0.769 nan 8.150 nan 0.000 0.478 74 V N 1.742 121.621 119.914 -0.058 0.000 2.334 74 V HA 0.488 4.608 4.120 0.000 0.000 0.281 74 V C 1.321 177.418 176.094 0.004 0.000 1.016 74 V CA 0.216 62.484 62.300 -0.053 0.000 0.832 74 V CB 0.795 32.550 31.823 -0.114 0.000 0.999 74 V HN 0.805 nan 8.190 nan 0.000 0.439 75 K N 2.703 123.119 120.400 0.027 0.000 2.217 75 K HA -0.046 4.274 4.320 0.000 0.000 0.202 75 K C 0.729 177.403 176.600 0.124 0.000 1.051 75 K CA 1.309 57.650 56.287 0.089 0.000 0.952 75 K CB -0.032 32.510 32.500 0.070 0.000 0.736 75 K HN 0.696 nan 8.250 nan 0.000 0.453 76 D N -0.507 119.913 120.400 0.033 0.000 2.329 76 D HA 0.268 4.908 4.640 0.000 0.000 0.232 76 D C -2.067 174.164 176.300 -0.115 0.000 1.088 76 D CA -2.642 51.343 54.000 -0.026 0.000 0.835 76 D CB 1.857 42.638 40.800 -0.031 0.000 1.078 76 D HN -0.094 nan 8.370 nan 0.000 0.495 77 P HA -0.179 nan 4.420 nan 0.000 0.217 77 P C 1.187 178.385 177.300 -0.170 0.000 1.148 77 P CA 1.924 64.831 63.100 -0.322 0.000 0.828 77 P CB 0.189 31.365 31.700 -0.872 0.000 0.783 78 K N 0.467 120.767 120.400 -0.167 0.000 2.209 78 K HA -0.178 4.142 4.320 0.000 0.000 0.204 78 K C 1.766 178.330 176.600 -0.059 0.000 1.048 78 K CA 1.628 57.865 56.287 -0.083 0.000 0.940 78 K CB -1.407 31.047 32.500 -0.076 0.000 0.729 78 K HN 0.394 nan 8.250 nan 0.000 0.451 79 E N -0.644 119.504 120.200 -0.086 0.000 2.479 79 E HA 0.196 4.546 4.350 0.000 0.000 0.193 79 E C -0.206 176.297 176.600 -0.160 0.000 1.049 79 E CA -0.422 55.920 56.400 -0.096 0.000 0.870 79 E CB 0.077 29.728 29.700 -0.081 0.000 0.944 79 E HN 0.578 nan 8.360 nan 0.000 0.492 80 I N 4.032 124.462 120.570 -0.233 0.000 2.533 80 I HA 0.017 4.187 4.170 0.000 0.000 0.284 80 I C -1.852 173.945 176.117 -0.533 0.000 1.109 80 I CA -1.592 59.413 61.300 -0.493 0.000 1.412 80 I CB 0.421 37.936 38.000 -0.809 0.000 1.396 80 I HN -0.194 nan 8.210 nan 0.000 0.543 81 P HA 0.023 nan 4.420 nan 0.000 0.220 81 P C 0.277 177.463 177.300 -0.190 0.000 1.806 81 P CA -0.086 62.864 63.100 -0.250 0.000 0.976 81 P CB -0.282 31.307 31.700 -0.186 0.000 1.952 82 W N 1.511 122.809 121.300 -0.002 0.000 2.363 82 W HA -0.109 4.551 4.660 0.000 0.000 0.296 82 W C 2.433 178.949 176.519 -0.005 0.000 1.212 82 W CA 0.724 58.066 57.345 -0.005 0.000 1.260 82 W CB -0.876 28.586 29.460 0.003 0.000 1.131 82 W HN 0.194 nan 8.180 nan 0.000 0.530 83 A N 0.975 123.918 122.820 0.205 0.000 1.902 83 A HA -0.184 4.136 4.320 0.000 0.000 0.217 83 A C 1.887 179.520 177.584 0.081 0.000 1.181 83 A CA 2.481 54.591 52.037 0.122 0.000 0.623 83 A CB -1.319 17.731 19.000 0.084 0.000 0.818 83 A HN 0.334 nan 8.150 nan 0.000 0.443 84 E N -0.570 119.662 120.200 0.053 0.000 2.204 84 E HA 0.171 4.521 4.350 0.000 0.000 0.194 84 E C 1.906 178.535 176.600 0.049 0.000 0.989 84 E CA 1.508 57.928 56.400 0.033 0.000 0.824 84 E CB -0.827 28.873 29.700 0.001 0.000 0.756 84 E HN 1.003 nan 8.360 nan 0.000 0.477 85 A N -0.975 121.887 122.820 0.070 0.000 2.275 85 A HA 0.496 4.816 4.320 0.000 0.000 0.212 85 A C 2.219 179.864 177.584 0.102 0.000 1.201 85 A CA 1.126 53.216 52.037 0.088 0.000 0.843 85 A CB -0.433 18.628 19.000 0.101 0.000 0.873 85 A HN 1.500 nan 8.150 nan 0.000 0.492 86 G N -1.060 107.797 108.800 0.096 0.000 2.153 86 G HA2 -0.208 3.752 3.960 0.000 0.000 0.252 86 G HA3 -0.208 3.752 3.960 0.000 0.000 0.252 86 G C 0.170 175.117 174.900 0.078 0.000 0.994 86 G CA 0.250 45.396 45.100 0.077 0.000 0.698 86 G HN 0.756 nan 8.290 nan 0.000 0.521 87 V N 0.478 120.466 119.914 0.124 0.000 2.455 87 V HA 0.544 4.664 4.120 0.000 0.000 0.273 87 V C 1.567 177.659 176.094 -0.004 0.000 1.045 87 V CA 1.047 63.395 62.300 0.082 0.000 0.976 87 V CB 1.270 33.211 31.823 0.195 0.000 0.993 87 V HN 0.547 nan 8.190 nan 0.000 0.475 88 G N 3.907 112.672 108.800 -0.058 0.000 2.939 88 G HA2 0.265 4.225 3.960 0.000 0.000 0.216 88 G HA3 0.265 4.225 3.960 0.000 0.000 0.216 88 G C 0.108 174.917 174.900 -0.152 0.000 1.125 88 G CA 0.169 45.216 45.100 -0.088 0.000 0.766 88 G HN 0.516 nan 8.290 nan 0.000 0.541 89 V N 1.556 121.354 119.914 -0.192 0.000 2.443 89 V HA 0.421 4.541 4.120 0.000 0.000 0.293 89 V C -0.709 175.173 176.094 -0.353 0.000 1.021 89 V CA -0.760 61.408 62.300 -0.220 0.000 0.848 89 V CB 1.922 33.662 31.823 -0.139 0.000 0.998 89 V HN -0.079 nan 8.190 nan 0.000 0.424 90 V N 6.333 125.958 119.914 -0.482 0.000 2.394 90 V HA 0.461 4.581 4.120 0.000 0.000 0.282 90 V C 0.062 175.930 176.094 -0.376 0.000 1.031 90 V CA -0.428 61.461 62.300 -0.685 0.000 0.881 90 V CB 1.761 32.875 31.823 -1.182 0.000 0.982 90 V HN 0.701 nan 8.190 nan 0.000 0.451 91 I N 4.243 124.665 120.570 -0.248 0.000 2.322 91 I HA 0.230 4.400 4.170 0.000 0.000 0.292 91 I C 0.336 176.427 176.117 -0.043 0.000 1.060 91 I CA -0.022 61.219 61.300 -0.097 0.000 1.309 91 I CB 0.842 38.829 38.000 -0.021 0.000 1.415 91 I HN 0.566 nan 8.210 nan 0.000 0.492 92 E N 5.574 125.782 120.200 0.013 0.000 2.042 92 E HA 0.198 4.548 4.350 0.000 0.000 0.260 92 E C -0.078 176.627 176.600 0.176 0.000 0.975 92 E CA -0.411 56.071 56.400 0.135 0.000 0.799 92 E CB 0.432 30.256 29.700 0.205 0.000 1.131 92 E HN 0.518 nan 8.360 nan 0.000 0.423 93 S N 1.218 117.030 115.700 0.186 0.000 2.711 93 S HA 0.038 4.508 4.470 0.000 0.000 0.247 93 S C 1.110 175.804 174.600 0.157 0.000 1.079 93 S CA 0.046 58.346 58.200 0.166 0.000 1.050 93 S CB -0.057 63.237 63.200 0.158 0.000 0.885 93 S HN 0.422 nan 8.310 nan 0.000 0.498 94 T N -2.131 112.527 114.554 0.174 0.000 3.014 94 T HA 0.381 4.731 4.350 0.000 0.000 0.263 94 T C 1.873 176.580 174.700 0.010 0.000 1.078 94 T CA 1.063 63.226 62.100 0.105 0.000 1.135 94 T CB -0.604 68.331 68.868 0.112 0.000 0.895 94 T HN 1.262 nan 8.240 nan 0.000 0.480 95 G N 0.642 109.449 108.800 0.013 0.000 2.199 95 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 95 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 95 G C 0.907 175.739 174.900 -0.113 0.000 0.982 95 G CA 0.616 45.700 45.100 -0.026 0.000 0.632 95 G HN 1.519 nan 8.290 nan 0.000 0.529 96 V N -3.435 116.309 119.914 -0.283 0.000 3.528 96 V HA 0.704 4.824 4.120 0.000 0.000 0.294 96 V C 0.801 176.530 176.094 -0.609 0.000 1.404 96 V CA 0.391 62.393 62.300 -0.495 0.000 1.065 96 V CB -0.325 31.093 31.823 -0.674 0.000 0.904 96 V HN 0.353 nan 8.190 nan 0.000 0.435 97 F N 1.639 121.629 119.950 0.067 0.000 2.818 97 F HA 0.402 4.929 4.527 0.000 0.000 0.369 97 F C 1.684 177.527 175.800 0.073 0.000 1.327 97 F CA -0.124 57.916 58.000 0.066 0.000 1.211 97 F CB 0.094 39.144 39.000 0.084 0.000 1.036 97 F HN 0.157 nan 8.300 nan 0.000 0.510 98 T N -4.535 110.116 114.554 0.160 0.000 3.088 98 T HA 0.114 4.464 4.350 0.000 0.000 0.259 98 T C 0.633 175.400 174.700 0.110 0.000 1.122 98 T CA 0.725 62.899 62.100 0.123 0.000 1.095 98 T CB -0.837 68.075 68.868 0.073 0.000 0.930 98 T HN 0.327 nan 8.240 nan 0.000 0.508 99 D N 0.681 121.151 120.400 0.116 0.000 2.343 99 D HA 0.678 5.318 4.640 0.000 0.000 0.255 99 D C 1.452 177.814 176.300 0.104 0.000 1.187 99 D CA 0.034 54.092 54.000 0.095 0.000 0.875 99 D CB 0.514 41.365 40.800 0.085 0.000 1.136 99 D HN 0.391 nan 8.370 nan 0.000 0.469 100 A N 1.622 124.492 122.820 0.084 0.000 2.024 100 A HA -0.133 4.187 4.320 0.000 0.000 0.220 100 A C 1.777 179.401 177.584 0.065 0.000 1.164 100 A CA 1.835 53.920 52.037 0.080 0.000 0.643 100 A CB -0.112 18.929 19.000 0.069 0.000 0.806 100 A HN 0.730 nan 8.150 nan 0.000 0.451 101 D N -0.105 120.329 120.400 0.057 0.000 2.144 101 D HA -0.124 4.516 4.640 0.000 0.000 0.199 101 D C 1.890 178.206 176.300 0.027 0.000 0.984 101 D CA 1.376 55.401 54.000 0.040 0.000 0.834 101 D CB -0.172 40.652 40.800 0.039 0.000 0.955 101 D HN 0.537 nan 8.370 nan 0.000 0.465 102 K N 0.569 121.000 120.400 0.051 0.000 2.116 102 K HA 0.097 4.417 4.320 0.000 0.000 0.203 102 K C 2.144 178.692 176.600 -0.088 0.000 1.052 102 K CA 0.708 57.009 56.287 0.023 0.000 0.952 102 K CB 0.065 32.682 32.500 0.195 0.000 0.729 102 K HN -0.028 nan 8.250 nan 0.000 0.446 103 A N 2.053 124.886 122.820 0.021 0.000 2.015 103 A HA -0.168 4.152 4.320 0.000 0.000 0.219 103 A C 2.272 179.854 177.584 -0.004 0.000 1.163 103 A CA 2.081 54.135 52.037 0.029 0.000 0.646 103 A CB -0.673 18.424 19.000 0.161 0.000 0.806 103 A HN 0.339 nan 8.150 nan 0.000 0.448 104 K N -0.447 119.955 120.400 0.003 0.000 2.362 104 K HA 0.288 4.608 4.320 0.000 0.000 0.200 104 K C 2.121 178.710 176.600 -0.020 0.000 1.046 104 K CA 1.563 57.865 56.287 0.024 0.000 0.952 104 K CB -1.278 31.245 32.500 0.038 0.000 0.753 104 K HN 0.883 nan 8.250 nan 0.000 0.466 105 A N 0.838 123.583 122.820 -0.125 0.000 2.024 105 A HA -0.211 4.109 4.320 0.000 0.000 0.220 105 A C 2.112 179.643 177.584 -0.089 0.000 1.164 105 A CA 1.490 53.434 52.037 -0.155 0.000 0.643 105 A CB -0.711 18.120 19.000 -0.281 0.000 0.806 105 A HN 0.735 nan 8.150 nan 0.000 0.451 106 H N 0.036 119.130 119.070 0.039 0.000 2.387 106 H HA -0.066 4.490 4.556 0.000 0.000 0.299 106 H C 1.952 177.327 175.328 0.078 0.000 1.090 106 H CA 1.594 57.716 56.048 0.123 0.000 1.332 106 H CB -0.370 29.374 29.762 -0.030 0.000 1.386 106 H HN 0.486 nan 8.280 nan 0.000 0.516 107 L N 0.857 122.159 121.223 0.130 0.000 2.201 107 L HA -0.143 4.197 4.340 0.000 0.000 0.212 107 L C 2.355 179.271 176.870 0.075 0.000 1.105 107 L CA 1.434 56.315 54.840 0.069 0.000 0.775 107 L CB -0.395 41.690 42.059 0.043 0.000 0.913 107 L HN 0.402 nan 8.230 nan 0.000 0.440 108 E N 0.352 120.599 120.200 0.077 0.000 2.481 108 E HA -0.051 4.299 4.350 0.000 0.000 0.195 108 E C 1.909 178.561 176.600 0.086 0.000 1.047 108 E CA 0.709 57.145 56.400 0.060 0.000 0.867 108 E CB -0.067 29.651 29.700 0.030 0.000 0.858 108 E HN 0.342 nan 8.360 nan 0.000 0.513 109 G N 0.546 109.444 108.800 0.164 0.000 2.920 109 G HA2 0.224 4.184 3.960 0.000 0.000 0.208 109 G HA3 0.224 4.184 3.960 0.000 0.000 0.208 109 G C 1.088 176.128 174.900 0.234 0.000 1.159 109 G CA 0.151 45.379 45.100 0.214 0.000 0.784 109 G HN 0.534 nan 8.290 nan 0.000 0.535 110 G N -1.441 107.463 108.800 0.174 0.000 2.211 110 G HA2 0.169 4.129 3.960 0.000 0.000 0.201 110 G HA3 0.169 4.129 3.960 0.000 0.000 0.201 110 G C 0.559 175.504 174.900 0.075 0.000 0.997 110 G CA 0.126 45.297 45.100 0.118 0.000 0.652 110 G HN 1.191 nan 8.290 nan 0.000 0.500 111 A N 0.046 122.896 122.820 0.051 0.000 2.425 111 A HA 0.723 5.043 4.320 0.000 0.000 0.242 111 A C 1.295 178.830 177.584 -0.081 0.000 1.077 111 A CA 1.762 53.741 52.037 -0.097 0.000 0.781 111 A CB 0.623 19.441 19.000 -0.303 0.000 1.020 111 A HN 1.588 nan 8.150 nan 0.000 0.494 112 K N 0.769 121.102 120.400 -0.112 0.000 2.365 112 K HA 0.237 4.557 4.320 0.000 0.000 0.195 112 K C 0.529 177.043 176.600 -0.143 0.000 1.079 112 K CA 0.848 57.053 56.287 -0.138 0.000 0.979 112 K CB 0.205 32.633 32.500 -0.120 0.000 0.929 112 K HN 0.631 nan 8.250 nan 0.000 0.523 113 K N 0.199 120.534 120.400 -0.108 0.000 2.422 113 K HA 0.637 4.957 4.320 0.000 0.000 0.251 113 K C -1.558 174.984 176.600 -0.097 0.000 0.933 113 K CA -0.909 55.346 56.287 -0.054 0.000 0.798 113 K CB 2.159 34.643 32.500 -0.026 0.000 1.238 113 K HN -0.007 nan 8.250 nan 0.000 0.428 114 V N 3.474 123.368 119.914 -0.033 0.000 2.483 114 V HA 0.467 4.587 4.120 0.000 0.000 0.297 114 V C -0.256 175.828 176.094 -0.017 0.000 1.027 114 V CA -0.823 61.443 62.300 -0.056 0.000 0.855 114 V CB 1.752 33.597 31.823 0.037 0.000 0.995 114 V HN 0.613 nan 8.190 nan 0.000 0.424 115 I N 5.726 126.264 120.570 -0.053 0.000 2.306 115 I HA 0.404 4.574 4.170 0.000 0.000 0.288 115 I C -0.158 175.970 176.117 0.018 0.000 1.036 115 I CA -0.178 61.105 61.300 -0.028 0.000 1.221 115 I CB 1.116 39.071 38.000 -0.075 0.000 1.385 115 I HN 0.462 nan 8.210 nan 0.000 0.472 116 I N 5.700 126.307 120.570 0.062 0.000 2.452 116 I HA 0.036 4.206 4.170 0.000 0.000 0.287 116 I C 1.129 177.320 176.117 0.123 0.000 1.079 116 I CA -0.014 61.349 61.300 0.105 0.000 1.387 116 I CB 0.938 39.007 38.000 0.115 0.000 1.404 116 I HN 0.592 nan 8.210 nan 0.000 0.522 117 T N 3.308 117.958 114.554 0.159 0.000 3.607 117 T HA 0.677 5.027 4.350 0.000 0.000 0.225 117 T C -0.031 174.822 174.700 0.254 0.000 0.904 117 T CA -0.438 61.826 62.100 0.273 0.000 0.962 117 T CB -0.324 68.723 68.868 0.297 0.000 1.221 117 T HN 0.733 nan 8.240 nan 0.000 0.641 118 A N 1.232 124.160 122.820 0.180 0.000 2.544 118 A HA 0.701 5.021 4.320 0.000 0.000 0.291 118 A C -3.227 174.405 177.584 0.079 0.000 1.055 118 A CA -1.644 50.441 52.037 0.080 0.000 0.651 118 A CB 0.257 19.288 19.000 0.052 0.000 1.296 118 A HN 0.235 nan 8.150 nan 0.000 0.431 119 P HA 0.399 nan 4.420 nan 0.000 0.265 119 P C -0.228 177.100 177.300 0.047 0.000 1.187 119 P CA 0.737 63.862 63.100 0.041 0.000 0.766 119 P CB 0.807 32.519 31.700 0.020 0.000 0.820 120 A N 1.719 124.568 122.820 0.049 0.000 2.387 120 A HA 0.865 5.185 4.320 0.000 0.000 0.303 120 A C -0.577 177.034 177.584 0.045 0.000 1.145 120 A CA -0.560 51.510 52.037 0.055 0.000 0.801 120 A CB 1.178 20.218 19.000 0.066 0.000 1.342 120 A HN 0.426 nan 8.150 nan 0.000 0.440 121 K N -0.522 119.907 120.400 0.048 0.000 2.426 121 K HA 0.627 4.947 4.320 0.000 0.000 0.254 121 K C 0.745 177.372 176.600 0.044 0.000 0.936 121 K CA -0.050 56.261 56.287 0.040 0.000 0.801 121 K CB 0.864 33.386 32.500 0.036 0.000 1.139 121 K HN 2.708 nan 8.250 nan 0.000 0.424 122 G N 0.938 109.760 108.800 0.038 0.000 2.159 122 G HA2 -0.241 3.719 3.960 0.000 0.000 0.256 122 G HA3 -0.241 3.719 3.960 0.000 0.000 0.256 122 G C 0.310 175.236 174.900 0.044 0.000 0.977 122 G CA 0.391 45.514 45.100 0.038 0.000 0.652 122 G HN 1.303 nan 8.290 nan 0.000 0.531 123 E N 0.931 121.159 120.200 0.047 0.000 2.408 123 E HA 0.182 4.532 4.350 0.000 0.000 0.259 123 E C 0.389 177.017 176.600 0.047 0.000 1.110 123 E CA 0.315 56.746 56.400 0.053 0.000 0.929 123 E CB 0.583 30.313 29.700 0.050 0.000 0.971 123 E HN 0.160 nan 8.360 nan 0.000 0.438 124 D N 1.115 121.554 120.400 0.065 0.000 2.149 124 D HA 0.133 4.773 4.640 0.000 0.000 0.201 124 D C 0.613 176.917 176.300 0.006 0.000 0.972 124 D CA 0.932 54.989 54.000 0.095 0.000 0.835 124 D CB 0.290 41.199 40.800 0.181 0.000 0.966 124 D HN 0.457 nan 8.370 nan 0.000 0.476 125 I N -0.700 119.822 120.570 -0.081 0.000 2.828 125 I HA 0.095 4.265 4.170 0.000 0.000 0.295 125 I C -1.451 174.621 176.117 -0.074 0.000 1.459 125 I CA -0.294 60.897 61.300 -0.183 0.000 1.015 125 I CB 2.378 40.049 38.000 -0.549 0.000 1.345 125 I HN -0.345 nan 8.210 nan 0.000 0.449 126 T N 7.247 121.773 114.554 -0.046 0.000 2.771 126 T HA 0.625 4.976 4.350 0.000 0.000 0.281 126 T C -0.453 174.242 174.700 -0.008 0.000 0.982 126 T CA -0.183 61.913 62.100 -0.008 0.000 0.978 126 T CB 0.754 69.630 68.868 0.014 0.000 0.930 126 T HN 0.263 nan 8.240 nan 0.000 0.447 127 I N 2.994 123.566 120.570 0.002 0.000 2.465 127 I HA 0.452 4.622 4.170 0.000 0.000 0.291 127 I C -0.632 175.499 176.117 0.024 0.000 1.014 127 I CA -1.059 60.248 61.300 0.012 0.000 1.093 127 I CB 2.092 40.089 38.000 -0.005 0.000 1.267 127 I HN 0.246 nan 8.210 nan 0.000 0.431 128 V N 6.659 126.599 119.914 0.042 0.000 2.334 128 V HA 0.327 4.447 4.120 0.000 0.000 0.281 128 V C 0.377 176.510 176.094 0.064 0.000 1.016 128 V CA -0.741 61.586 62.300 0.045 0.000 0.832 128 V CB 1.434 33.289 31.823 0.054 0.000 0.999 128 V HN 0.608 nan 8.190 nan 0.000 0.439 129 M N 3.471 123.078 119.600 0.012 0.000 2.260 129 M HA 0.225 4.705 4.480 0.000 0.000 0.348 129 M C 1.463 177.786 176.300 0.039 0.000 1.342 129 M CA 1.342 56.628 55.300 -0.024 0.000 1.040 129 M CB -0.395 32.109 32.600 -0.161 0.000 1.810 129 M HN 1.036 nan 8.290 nan 0.000 0.453 130 G N 2.547 111.451 108.800 0.173 0.000 2.241 130 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 130 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 130 G C 0.538 175.551 174.900 0.189 0.000 0.998 130 G CA 0.306 45.522 45.100 0.193 0.000 0.621 130 G HN 0.539 nan 8.290 nan 0.000 0.519 131 V N 0.728 120.742 119.914 0.168 0.000 2.911 131 V HA 0.240 4.360 4.120 0.000 0.000 0.237 131 V C 1.425 177.538 176.094 0.032 0.000 1.156 131 V CA 1.719 64.064 62.300 0.076 0.000 1.180 131 V CB 0.384 32.242 31.823 0.058 0.000 0.932 131 V HN 0.714 nan 8.190 nan 0.000 0.483 132 N N -0.044 118.684 118.700 0.046 0.000 2.301 132 N HA -0.031 4.709 4.740 0.000 0.000 0.247 132 N C 1.243 176.744 175.510 -0.015 0.000 1.347 132 N CA 0.083 53.123 53.050 -0.017 0.000 0.844 132 N CB -0.644 37.846 38.487 0.004 0.000 1.332 132 N HN 0.670 nan 8.380 nan 0.000 0.494 133 H N -0.671 118.409 119.070 0.018 0.000 2.489 133 H HA 0.008 4.564 4.556 0.000 0.000 0.293 133 H C 1.284 176.659 175.328 0.078 0.000 1.066 133 H CA 1.602 57.668 56.048 0.030 0.000 1.305 133 H CB -0.475 29.284 29.762 -0.005 0.000 1.386 133 H HN 0.440 nan 8.280 nan 0.000 0.551 134 E N 1.816 121.779 120.200 -0.396 0.000 2.338 134 E HA 0.177 4.527 4.350 0.000 0.000 0.197 134 E C 2.278 178.866 176.600 -0.021 0.000 1.007 134 E CA 0.911 57.201 56.400 -0.183 0.000 0.849 134 E CB -0.538 29.014 29.700 -0.246 0.000 0.774 134 E HN 0.788 nan 8.360 nan 0.000 0.506 135 A N -0.726 122.098 122.820 0.008 0.000 2.167 135 A HA 0.237 4.557 4.320 0.000 0.000 0.214 135 A C 1.102 178.780 177.584 0.157 0.000 1.151 135 A CA 0.143 52.215 52.037 0.059 0.000 0.735 135 A CB -0.494 18.525 19.000 0.032 0.000 0.802 135 A HN 0.636 nan 8.150 nan 0.000 0.467 136 Y N 1.166 121.508 120.300 0.070 0.000 2.632 136 Y HA 0.245 4.795 4.550 0.000 0.000 0.329 136 Y C -0.428 175.597 175.900 0.208 0.000 1.174 136 Y CA -0.232 57.962 58.100 0.157 0.000 1.469 136 Y CB 0.369 38.893 38.460 0.106 0.000 1.242 136 Y HN 0.211 nan 8.280 nan 0.000 0.540 137 D N 9.217 129.459 120.400 -0.264 0.000 2.469 137 D HA 0.237 4.877 4.640 0.000 0.000 0.251 137 D C -2.085 173.738 176.300 -0.795 0.000 1.173 137 D CA -2.545 51.169 54.000 -0.476 0.000 0.882 137 D CB 1.925 42.498 40.800 -0.378 0.000 1.129 137 D HN 0.325 nan 8.370 nan 0.000 0.549 138 P HA -0.133 nan 4.420 nan 0.000 0.220 138 P C 1.156 178.361 177.300 -0.159 0.000 1.148 138 P CA 0.770 63.613 63.100 -0.429 0.000 0.803 138 P CB 0.201 31.808 31.700 -0.156 0.000 0.782 139 S N -0.900 114.694 115.700 -0.178 0.000 2.428 139 S HA -0.057 4.413 4.470 0.000 0.000 0.230 139 S C 2.199 176.749 174.600 -0.084 0.000 1.014 139 S CA 1.187 59.334 58.200 -0.087 0.000 0.957 139 S CB -1.035 62.106 63.200 -0.099 0.000 0.784 139 S HN 0.204 nan 8.310 nan 0.000 0.499 140 R N 0.289 120.623 120.500 -0.277 0.000 2.316 140 R HA 0.378 4.718 4.340 0.000 0.000 0.201 140 R C 0.232 176.297 176.300 -0.392 0.000 0.888 140 R CA 0.330 56.192 56.100 -0.396 0.000 1.041 140 R CB -0.836 29.152 30.300 -0.520 0.000 1.115 140 R HN 0.784 nan 8.270 nan 0.000 0.559 141 H N 0.236 119.281 119.070 -0.041 0.000 2.623 141 H HA 0.417 4.973 4.556 0.000 0.000 0.299 141 H C -0.041 175.473 175.328 0.309 0.000 1.052 141 H CA -0.962 55.131 56.048 0.076 0.000 1.231 141 H CB 1.351 31.192 29.762 0.131 0.000 1.389 141 H HN 0.317 nan 8.280 nan 0.000 0.469 142 H N 1.969 121.151 119.070 0.186 0.000 2.422 142 H HA 0.170 4.726 4.556 0.000 0.000 0.303 142 H C 0.418 175.814 175.328 0.113 0.000 1.033 142 H CA 0.386 56.508 56.048 0.124 0.000 1.335 142 H CB 0.757 30.564 29.762 0.074 0.000 1.458 142 H HN 0.427 nan 8.280 nan 0.000 0.556 143 I N 2.330 123.048 120.570 0.247 0.000 2.328 143 I HA 0.242 4.412 4.170 0.000 0.000 0.287 143 I C -0.338 175.855 176.117 0.127 0.000 1.012 143 I CA -0.341 61.052 61.300 0.155 0.000 1.195 143 I CB 0.486 38.564 38.000 0.130 0.000 1.350 143 I HN 0.019 nan 8.210 nan 0.000 0.464 144 I N 4.349 124.977 120.570 0.096 0.000 2.509 144 I HA 0.303 4.473 4.170 0.000 0.000 0.293 144 I C 0.354 176.495 176.117 0.040 0.000 1.020 144 I CA -0.430 60.906 61.300 0.060 0.000 1.088 144 I CB 2.194 40.215 38.000 0.036 0.000 1.267 144 I HN 0.496 nan 8.210 nan 0.000 0.430 145 S N 3.262 118.982 115.700 0.034 0.000 2.489 145 S HA 0.317 4.787 4.470 0.000 0.000 0.291 145 S C 0.294 174.918 174.600 0.040 0.000 1.151 145 S CA -0.496 57.734 58.200 0.050 0.000 1.082 145 S CB 0.903 64.137 63.200 0.057 0.000 1.019 145 S HN 0.640 nan 8.310 nan 0.000 0.492 146 N N 2.987 121.728 118.700 0.069 0.000 2.268 146 N HA 0.405 5.145 4.740 0.000 0.000 0.204 146 N C 0.428 176.048 175.510 0.182 0.000 1.124 146 N CA 0.744 53.832 53.050 0.063 0.000 0.838 146 N CB -0.163 38.305 38.487 -0.032 0.000 0.994 146 N HN 0.998 nan 8.380 nan 0.000 0.489 147 A N -0.885 122.031 122.820 0.159 0.000 6.366 147 A HA -0.159 4.161 4.320 0.000 0.000 0.248 147 A C 0.448 178.135 177.584 0.172 0.000 2.181 147 A CA 0.537 52.659 52.037 0.142 0.000 0.702 147 A CB -2.043 17.024 19.000 0.113 0.000 1.003 147 A HN 0.728 nan 8.150 nan 0.000 0.367 151 T N 2.981 117.509 114.554 -0.044 0.000 2.788 151 T HA -0.073 4.277 4.350 0.000 0.000 0.268 151 T C 1.807 176.507 174.700 -0.001 0.000 1.044 151 T CA 1.199 63.297 62.100 -0.004 0.000 1.139 151 T CB -0.318 68.567 68.868 0.029 0.000 0.867 151 T HN 0.333 nan 8.240 nan 0.000 0.454 152 N N 1.188 119.893 118.700 0.008 0.000 2.289 152 N HA -0.089 4.651 4.740 0.000 0.000 0.184 152 N C 2.200 177.673 175.510 -0.062 0.000 1.016 152 N CA 1.444 54.508 53.050 0.022 0.000 0.872 152 N CB -0.143 38.416 38.487 0.120 0.000 0.973 152 N HN 0.519 nan 8.380 nan 0.000 0.433 153 S N 0.469 116.020 115.700 -0.248 0.000 2.414 153 S HA 0.048 4.518 4.470 0.000 0.000 0.227 153 S C 2.042 176.568 174.600 -0.124 0.000 1.022 153 S CA 0.338 58.336 58.200 -0.336 0.000 0.958 153 S CB -0.256 62.326 63.200 -1.030 0.000 0.797 153 S HN 0.183 nan 8.310 nan 0.000 0.493 154 L N 0.936 122.122 121.223 -0.062 0.000 2.145 154 L HA 0.258 4.598 4.340 0.000 0.000 0.201 154 L C 3.218 180.136 176.870 0.080 0.000 1.075 154 L CA 0.848 55.727 54.840 0.065 0.000 0.773 154 L CB -0.841 41.327 42.059 0.181 0.000 0.936 154 L HN 0.421 nan 8.230 nan 0.000 0.451 155 A N 0.788 123.651 122.820 0.071 0.000 1.908 155 A HA -0.117 4.203 4.320 0.000 0.000 0.218 155 A C -0.132 177.474 177.584 0.038 0.000 1.181 155 A CA 1.686 53.761 52.037 0.062 0.000 0.627 155 A CB -1.762 17.276 19.000 0.062 0.000 0.818 155 A HN 0.260 nan 8.150 nan 0.000 0.445 156 P HA -0.102 nan 4.420 nan 0.000 0.215 156 P C 1.608 178.930 177.300 0.037 0.000 1.153 156 P CA 1.289 64.415 63.100 0.044 0.000 0.853 156 P CB -0.112 31.624 31.700 0.060 0.000 0.788 157 V N -0.941 118.996 119.914 0.038 0.000 2.358 157 V HA -0.224 3.896 4.120 0.000 0.000 0.246 157 V C 2.338 178.434 176.094 0.003 0.000 1.047 157 V CA 1.670 63.992 62.300 0.036 0.000 1.035 157 V CB -1.085 30.764 31.823 0.043 0.000 0.658 157 V HN 0.077 nan 8.190 nan 0.000 0.452 158 M N -0.140 119.442 119.600 -0.030 0.000 2.229 158 M HA -0.142 4.338 4.480 0.000 0.000 0.264 158 M C 2.124 178.386 176.300 -0.063 0.000 1.063 158 M CA 1.568 56.810 55.300 -0.097 0.000 1.114 158 M CB -1.258 31.232 32.600 -0.182 0.000 1.387 158 M HN 0.350 nan 8.290 nan 0.000 0.420 159 K N 0.463 120.845 120.400 -0.031 0.000 2.026 159 K HA -0.121 4.199 4.320 0.000 0.000 0.208 159 K C 1.868 178.444 176.600 -0.040 0.000 1.048 159 K CA 1.387 57.657 56.287 -0.028 0.000 0.929 159 K CB 0.080 32.576 32.500 -0.007 0.000 0.713 159 K HN 0.130 nan 8.250 nan 0.000 0.439 160 V N 1.818 121.716 119.914 -0.027 0.000 2.307 160 V HA -0.245 3.875 4.120 0.000 0.000 0.245 160 V C 2.346 178.394 176.094 -0.077 0.000 1.045 160 V CA 1.575 63.846 62.300 -0.049 0.000 1.024 160 V CB -0.349 31.469 31.823 -0.009 0.000 0.651 160 V HN 0.325 nan 8.190 nan 0.000 0.449 161 L N -0.081 121.143 121.223 0.001 0.000 2.046 161 L HA -0.184 4.156 4.340 0.000 0.000 0.208 161 L C 2.652 179.537 176.870 0.025 0.000 1.077 161 L CA 1.828 56.727 54.840 0.099 0.000 0.747 161 L CB -0.587 41.542 42.059 0.116 0.000 0.896 161 L HN 0.390 nan 8.230 nan 0.000 0.432 162 E N 0.883 121.064 120.200 -0.032 0.000 2.051 162 E HA -0.229 4.121 4.350 0.000 0.000 0.192 162 E C 1.956 178.511 176.600 -0.076 0.000 0.991 162 E CA 1.576 57.951 56.400 -0.042 0.000 0.799 162 E CB -0.015 29.654 29.700 -0.051 0.000 0.748 162 E HN 0.426 nan 8.360 nan 0.000 0.449 163 E N -0.524 119.609 120.200 -0.110 0.000 2.152 163 E HA -0.063 4.287 4.350 0.000 0.000 0.192 163 E C 1.856 178.322 176.600 -0.222 0.000 0.983 163 E CA 0.865 57.186 56.400 -0.132 0.000 0.818 163 E CB -0.060 29.573 29.700 -0.111 0.000 0.758 163 E HN 0.386 nan 8.360 nan 0.000 0.467 164 A N -0.234 122.343 122.820 -0.404 0.000 1.943 164 A HA 0.060 4.380 4.320 0.000 0.000 0.213 164 A C 1.446 178.554 177.584 -0.793 0.000 1.181 164 A CA 0.663 52.240 52.037 -0.766 0.000 0.653 164 A CB -0.003 18.213 19.000 -1.306 0.000 0.833 164 A HN 0.212 nan 8.150 nan 0.000 0.451 165 F N -1.581 118.355 119.950 -0.023 0.000 2.815 165 F HA 0.449 4.976 4.527 0.000 0.000 0.328 165 F C 1.130 176.914 175.800 -0.026 0.000 0.982 165 F CA 0.270 58.257 58.000 -0.023 0.000 1.154 165 F CB 0.469 39.455 39.000 -0.023 0.000 0.980 165 F HN 0.353 nan 8.300 nan 0.000 0.603 166 G N 1.848 110.709 108.800 0.102 0.000 2.999 166 G HA2 -0.014 3.946 3.960 0.000 0.000 0.686 166 G HA3 -0.014 3.946 3.960 0.000 0.000 0.686 166 G C -1.286 173.646 174.900 0.055 0.000 1.057 166 G CA -0.928 44.203 45.100 0.052 0.000 0.784 166 G HN 0.082 nan 8.290 nan 0.000 0.575 167 V N 3.265 123.182 119.914 0.006 0.000 2.384 167 V HA 0.422 4.542 4.120 0.000 0.000 0.287 167 V C 1.303 177.380 176.094 -0.029 0.000 1.020 167 V CA 0.336 62.622 62.300 -0.024 0.000 0.850 167 V CB 1.523 33.297 31.823 -0.080 0.000 0.987 167 V HN 1.019 nan 8.190 nan 0.000 0.436 168 E N 4.703 124.891 120.200 -0.021 0.000 2.033 168 E HA 0.002 4.352 4.350 0.000 0.000 0.189 168 E C 0.466 177.055 176.600 -0.018 0.000 0.979 168 E CA 0.979 57.370 56.400 -0.014 0.000 0.802 168 E CB 0.409 30.104 29.700 -0.007 0.000 0.763 168 E HN 0.787 nan 8.360 nan 0.000 0.449 169 K N -1.873 118.511 120.400 -0.026 0.000 2.711 169 K HA 0.691 5.011 4.320 0.000 0.000 0.294 169 K C -1.727 174.860 176.600 -0.022 0.000 1.037 169 K CA -0.725 55.554 56.287 -0.013 0.000 0.858 169 K CB 1.461 33.974 32.500 0.021 0.000 1.521 169 K HN 0.032 nan 8.250 nan 0.000 0.386 170 A N 0.851 123.694 122.820 0.039 0.000 2.612 170 A HA 0.759 5.079 4.320 0.000 0.000 0.293 170 A C -1.870 175.903 177.584 0.315 0.000 1.075 170 A CA -0.893 51.196 52.037 0.086 0.000 0.680 170 A CB 1.432 20.346 19.000 -0.144 0.000 1.279 170 A HN 0.532 nan 8.150 nan 0.000 0.411 171 L N 0.736 122.101 121.223 0.237 0.000 2.371 171 L HA 0.872 5.212 4.340 0.000 0.000 0.262 171 L C -0.527 176.432 176.870 0.149 0.000 1.006 171 L CA -0.855 54.092 54.840 0.178 0.000 0.818 171 L CB 2.333 44.433 42.059 0.068 0.000 1.354 171 L HN 0.984 nan 8.230 nan 0.000 0.415 172 M N -0.338 119.286 119.600 0.039 0.000 2.618 172 M HA 0.764 5.244 4.480 0.000 0.000 0.281 172 M C -1.037 175.236 176.300 -0.046 0.000 1.267 172 M CA -0.376 54.925 55.300 0.002 0.000 0.845 172 M CB 2.024 34.649 32.600 0.041 0.000 1.732 172 M HN 0.221 nan 8.290 nan 0.000 0.461 173 T N 0.452 114.981 114.554 -0.043 0.000 2.876 173 T HA 0.694 5.044 4.350 0.000 0.000 0.289 173 T C -1.188 173.516 174.700 0.008 0.000 1.014 173 T CA -0.602 61.486 62.100 -0.021 0.000 0.986 173 T CB 1.778 70.638 68.868 -0.013 0.000 1.021 173 T HN 0.858 nan 8.240 nan 0.000 0.458 174 T N 2.168 116.753 114.554 0.052 0.000 2.771 174 T HA 0.542 4.892 4.350 0.000 0.000 0.281 174 T C -0.587 174.179 174.700 0.111 0.000 0.982 174 T CA -0.510 61.663 62.100 0.122 0.000 0.978 174 T CB 0.355 69.374 68.868 0.251 0.000 0.930 174 T HN 0.324 nan 8.240 nan 0.000 0.447 175 V N 7.480 127.437 119.914 0.072 0.000 2.348 175 V HA 0.399 4.519 4.120 0.000 0.000 0.270 175 V C 0.001 176.119 176.094 0.039 0.000 1.037 175 V CA -0.655 61.677 62.300 0.053 0.000 0.872 175 V CB 0.523 32.356 31.823 0.017 0.000 1.002 175 V HN 0.828 nan 8.190 nan 0.000 0.464 176 H N 2.873 121.924 119.070 -0.033 0.000 2.679 176 H HA 0.448 5.004 4.556 0.000 0.000 0.360 176 H C -0.163 175.121 175.328 -0.073 0.000 1.105 176 H CA -0.454 55.557 56.048 -0.063 0.000 1.196 176 H CB 2.292 32.046 29.762 -0.013 0.000 1.636 176 H HN 0.585 nan 8.280 nan 0.000 0.531 177 S N 3.275 118.997 115.700 0.036 0.000 2.566 177 S HA 0.017 4.487 4.470 0.000 0.000 0.280 177 S C -0.274 174.391 174.600 0.109 0.000 1.343 177 S CA -0.249 57.916 58.200 -0.060 0.000 1.036 177 S CB -0.110 62.969 63.200 -0.201 0.000 0.866 177 S HN 0.446 nan 8.310 nan 0.000 0.526 178 Y N 0.516 120.875 120.300 0.099 0.000 2.426 178 Y HA 0.513 5.063 4.550 0.000 0.000 0.344 178 Y C 0.789 176.728 175.900 0.064 0.000 1.256 178 Y CA -0.908 57.225 58.100 0.055 0.000 1.451 178 Y CB -0.508 37.965 38.460 0.021 0.000 1.342 178 Y HN 0.625 nan 8.280 nan 0.000 0.600 179 T N -2.203 112.514 114.554 0.271 0.000 2.831 179 T HA 0.319 4.669 4.350 0.000 0.000 0.287 179 T C 0.278 175.065 174.700 0.144 0.000 1.070 179 T CA -1.040 61.174 62.100 0.189 0.000 1.010 179 T CB 1.220 70.150 68.868 0.104 0.000 1.264 179 T HN 0.571 nan 8.240 nan 0.000 0.532 180 N N 1.288 120.054 118.700 0.110 0.000 2.550 180 N HA -0.055 4.685 4.740 0.000 0.000 0.186 180 N C 1.265 176.815 175.510 0.067 0.000 1.110 180 N CA 0.798 53.895 53.050 0.079 0.000 0.912 180 N CB -0.270 38.259 38.487 0.070 0.000 0.968 180 N HN 0.770 nan 8.380 nan 0.000 0.448 181 D N -0.823 119.621 120.400 0.073 0.000 2.363 181 D HA -0.081 4.559 4.640 0.000 0.000 0.220 181 D C 0.451 176.845 176.300 0.156 0.000 0.994 181 D CA 0.410 54.476 54.000 0.110 0.000 0.890 181 D CB 0.213 41.070 40.800 0.095 0.000 0.906 181 D HN 0.252 nan 8.370 nan 0.000 0.530 182 Q N -0.282 119.558 119.800 0.067 0.000 2.166 182 Q HA 0.442 4.782 4.340 0.000 0.000 0.226 182 Q C -0.174 175.828 176.000 0.004 0.000 0.989 182 Q CA -0.859 54.944 55.803 -0.001 0.000 0.966 182 Q CB 1.338 30.061 28.738 -0.025 0.000 1.173 182 Q HN -0.099 nan 8.270 nan 0.000 0.509 183 R N 1.070 121.546 120.500 -0.039 0.000 2.589 183 R HA 0.209 4.549 4.340 0.000 0.000 0.293 183 R C 0.513 176.758 176.300 -0.092 0.000 0.963 183 R CA -0.514 55.567 56.100 -0.032 0.000 0.905 183 R CB 1.080 31.377 30.300 -0.006 0.000 1.144 183 R HN 0.545 nan 8.270 nan 0.000 0.459 184 L N 2.124 123.294 121.223 -0.089 0.000 2.072 184 L HA 0.141 4.481 4.340 0.000 0.000 0.205 184 L C 0.172 176.988 176.870 -0.091 0.000 1.079 184 L CA 1.927 56.694 54.840 -0.121 0.000 0.752 184 L CB 0.077 42.080 42.059 -0.094 0.000 0.906 184 L HN 0.446 nan 8.230 nan 0.000 0.436 185 L N -1.059 120.130 121.223 -0.057 0.000 2.309 185 L HA 0.361 4.701 4.340 0.000 0.000 0.261 185 L C -0.709 176.143 176.870 -0.029 0.000 1.021 185 L CA -1.366 53.449 54.840 -0.041 0.000 0.823 185 L CB 1.196 43.236 42.059 -0.030 0.000 1.366 185 L HN -0.223 nan 8.230 nan 0.000 0.423 186 D N 2.246 122.632 120.400 -0.023 0.000 2.520 186 D HA 0.327 4.967 4.640 0.000 0.000 0.243 186 D C -0.637 175.660 176.300 -0.005 0.000 1.160 186 D CA 0.686 54.677 54.000 -0.015 0.000 0.877 186 D CB 0.643 41.436 40.800 -0.012 0.000 1.150 186 D HN 0.098 nan 8.370 nan 0.000 0.494 187 L N 3.997 125.225 121.223 0.007 0.000 2.556 187 L HA 0.399 4.739 4.340 0.000 0.000 0.257 187 L C -2.641 174.253 176.870 0.041 0.000 0.955 187 L CA -1.857 52.994 54.840 0.018 0.000 0.850 187 L CB 2.289 44.359 42.059 0.018 0.000 1.398 187 L HN 0.092 nan 8.230 nan 0.000 0.412 188 P HA 0.172 nan 4.420 nan 0.000 0.265 188 P C -1.494 175.862 177.300 0.093 0.000 1.187 188 P CA 0.478 63.606 63.100 0.046 0.000 0.766 188 P CB 0.188 31.898 31.700 0.016 0.000 0.820 189 H N 1.289 120.350 119.070 -0.015 0.000 3.079 189 H HA 0.316 4.872 4.556 0.000 0.000 0.356 189 H C 0.956 176.275 175.328 -0.015 0.000 1.221 189 H CA -0.224 55.814 56.048 -0.016 0.000 1.185 189 H CB 1.601 31.352 29.762 -0.018 0.000 1.882 189 H HN 0.220 nan 8.280 nan 0.000 0.543 190 K N 1.990 122.400 120.400 0.016 0.000 2.211 190 K HA -0.105 4.215 4.320 0.000 0.000 0.204 190 K C 0.576 177.277 176.600 0.168 0.000 1.047 190 K CA 1.914 58.240 56.287 0.066 0.000 0.935 190 K CB -0.153 32.337 32.500 -0.017 0.000 0.728 190 K HN 0.550 nan 8.250 nan 0.000 0.452 191 D N 0.046 120.675 120.400 0.382 0.000 2.373 191 D HA 0.248 4.888 4.640 0.000 0.000 0.227 191 D C 0.850 177.174 176.300 0.040 0.000 1.091 191 D CA -0.561 53.525 54.000 0.143 0.000 0.840 191 D CB 0.929 41.767 40.800 0.064 0.000 1.060 191 D HN 0.185 nan 8.370 nan 0.000 0.502 192 L N 3.515 124.751 121.223 0.022 0.000 2.265 192 L HA -0.104 4.236 4.340 0.000 0.000 0.215 192 L C 2.396 179.244 176.870 -0.037 0.000 1.117 192 L CA 0.621 55.462 54.840 0.002 0.000 0.782 192 L CB -0.091 41.971 42.059 0.005 0.000 0.914 192 L HN 0.292 nan 8.230 nan 0.000 0.441 193 R N 0.108 120.571 120.500 -0.060 0.000 2.062 193 R HA -0.038 4.302 4.340 0.000 0.000 0.226 193 R C 2.109 178.329 176.300 -0.134 0.000 1.125 193 R CA 0.780 56.834 56.100 -0.076 0.000 0.966 193 R CB -0.363 29.899 30.300 -0.063 0.000 0.861 193 R HN 0.338 nan 8.270 nan 0.000 0.433 194 R N 0.828 121.180 120.500 -0.247 0.000 2.316 194 R HA 0.073 4.413 4.340 0.000 0.000 0.202 194 R C 1.963 178.019 176.300 -0.408 0.000 1.029 194 R CA 0.607 56.457 56.100 -0.415 0.000 1.018 194 R CB -0.103 29.757 30.300 -0.732 0.000 0.888 194 R HN 0.182 nan 8.270 nan 0.000 0.471 195 A N 1.114 123.801 122.820 -0.221 0.000 2.125 195 A HA -0.071 4.249 4.320 0.000 0.000 0.219 195 A C 0.719 178.274 177.584 -0.048 0.000 1.156 195 A CA 0.878 52.886 52.037 -0.048 0.000 0.671 195 A CB 0.003 19.012 19.000 0.014 0.000 0.794 195 A HN 0.026 nan 8.150 nan 0.000 0.459 196 R N -0.527 119.930 120.500 -0.071 0.000 2.500 196 R HA 0.536 4.876 4.340 0.000 0.000 0.277 196 R C 0.157 176.423 176.300 -0.056 0.000 1.026 196 R CA -0.012 56.058 56.100 -0.050 0.000 1.058 196 R CB 0.187 30.462 30.300 -0.042 0.000 1.078 196 R HN 0.192 nan 8.270 nan 0.000 0.509 197 A N 1.617 124.409 122.820 -0.047 0.000 2.563 197 A HA 0.168 4.488 4.320 0.000 0.000 0.256 197 A C 1.294 178.836 177.584 -0.069 0.000 1.056 197 A CA 0.793 52.794 52.037 -0.060 0.000 0.775 197 A CB -0.173 18.800 19.000 -0.044 0.000 0.973 197 A HN 0.846 nan 8.150 nan 0.000 0.516 198 A N 3.010 125.758 122.820 -0.121 0.000 1.970 198 A HA 0.281 4.601 4.320 0.000 0.000 0.216 198 A C 2.022 179.571 177.584 -0.058 0.000 1.170 198 A CA 1.584 53.550 52.037 -0.118 0.000 0.645 198 A CB -0.262 18.587 19.000 -0.252 0.000 0.816 198 A HN 1.687 nan 8.150 nan 0.000 0.447 199 A N -0.325 122.422 122.820 -0.122 0.000 2.275 199 A HA 0.427 4.747 4.320 0.000 0.000 0.212 199 A C 1.274 178.886 177.584 0.047 0.000 1.201 199 A CA 0.670 52.715 52.037 0.013 0.000 0.843 199 A CB -0.570 18.396 19.000 -0.057 0.000 0.873 199 A HN 0.931 nan 8.150 nan 0.000 0.492 200 I N -4.947 115.633 120.570 0.017 0.000 3.813 200 I HA 0.444 4.614 4.170 0.000 0.000 0.323 200 I C -0.826 175.301 176.117 0.018 0.000 1.536 200 I CA -0.530 60.781 61.300 0.018 0.000 1.083 200 I CB 0.257 38.258 38.000 0.002 0.000 1.265 200 I HN -0.089 nan 8.210 nan 0.000 0.507 201 N N 1.570 120.287 118.700 0.028 0.000 2.329 201 N HA 0.556 5.296 4.740 0.000 0.000 0.282 201 N C -1.199 174.334 175.510 0.038 0.000 1.198 201 N CA -0.445 52.618 53.050 0.023 0.000 0.790 201 N CB 3.188 41.678 38.487 0.006 0.000 1.579 201 N HN 0.076 nan 8.380 nan 0.000 0.475 202 I N 2.080 122.666 120.570 0.028 0.000 2.342 202 I HA 0.360 4.530 4.170 0.000 0.000 0.291 202 I C 0.001 176.127 176.117 0.015 0.000 1.010 202 I CA -0.194 61.123 61.300 0.028 0.000 1.308 202 I CB 0.694 38.708 38.000 0.022 0.000 1.400 202 I HN 0.256 nan 8.210 nan 0.000 0.488 203 I N 8.602 129.180 120.570 0.014 0.000 2.448 203 I HA 0.309 4.479 4.170 0.000 0.000 0.281 203 I C -2.455 173.655 176.117 -0.012 0.000 1.027 203 I CA -2.046 59.249 61.300 -0.007 0.000 1.111 203 I CB 1.709 39.698 38.000 -0.019 0.000 1.236 203 I HN 0.215 nan 8.210 nan 0.000 0.452 204 P HA 0.151 nan 4.420 nan 0.000 0.271 204 P C -0.404 176.877 177.300 -0.031 0.000 1.216 204 P CA 0.094 63.184 63.100 -0.017 0.000 0.776 204 P CB 0.965 32.656 31.700 -0.014 0.000 0.881 205 T N 0.558 115.091 114.554 -0.034 0.000 2.889 205 T HA 0.462 4.812 4.350 0.000 0.000 0.315 205 T C -0.763 173.913 174.700 -0.041 0.000 1.291 205 T CA -0.535 61.538 62.100 -0.045 0.000 1.028 205 T CB 0.604 69.433 68.868 -0.066 0.000 1.235 205 T HN 0.413 nan 8.240 nan 0.000 0.491 206 T N 1.083 115.615 114.554 -0.037 0.000 2.926 206 T HA 0.517 4.867 4.350 0.000 0.000 0.307 206 T C 0.206 174.879 174.700 -0.045 0.000 1.059 206 T CA -0.405 61.673 62.100 -0.037 0.000 1.122 206 T CB 1.038 69.889 68.868 -0.029 0.000 0.972 206 T HN 0.672 nan 8.240 nan 0.000 0.545 207 T N 0.278 114.800 114.554 -0.052 0.000 2.916 207 T HA 0.595 4.946 4.350 0.000 0.000 0.298 207 T C 1.010 175.668 174.700 -0.071 0.000 1.031 207 T CA -0.225 61.840 62.100 -0.059 0.000 0.993 207 T CB 1.165 69.999 68.868 -0.057 0.000 1.045 207 T HN 0.868 nan 8.240 nan 0.000 0.454 208 G N 1.725 110.489 108.800 -0.061 0.000 3.141 208 G HA2 0.398 4.358 3.960 0.000 0.000 0.218 208 G HA3 0.398 4.358 3.960 0.000 0.000 0.218 208 G C 1.371 176.222 174.900 -0.081 0.000 1.170 208 G CA 0.496 45.558 45.100 -0.063 0.000 0.769 208 G HN 0.913 nan 8.290 nan 0.000 0.546 209 A N 0.903 123.664 122.820 -0.097 0.000 1.969 209 A HA 0.358 4.678 4.320 0.000 0.000 0.218 209 A C 2.664 180.148 177.584 -0.166 0.000 1.169 209 A CA 1.899 53.880 52.037 -0.093 0.000 0.635 209 A CB -0.372 18.587 19.000 -0.068 0.000 0.810 209 A HN 0.551 nan 8.150 nan 0.000 0.445 210 A N -0.048 122.563 122.820 -0.348 0.000 1.872 210 A HA -0.063 4.257 4.320 0.000 0.000 0.214 210 A C 2.072 179.449 177.584 -0.346 0.000 1.187 210 A CA 1.575 53.152 52.037 -0.766 0.000 0.614 210 A CB -0.383 17.793 19.000 -1.373 0.000 0.826 210 A HN 0.486 nan 8.150 nan 0.000 0.442 211 K N -0.107 120.173 120.400 -0.199 0.000 2.103 211 K HA -0.092 4.228 4.320 0.000 0.000 0.207 211 K C 2.085 178.686 176.600 0.002 0.000 1.048 211 K CA 1.214 57.470 56.287 -0.051 0.000 0.930 211 K CB -0.287 32.186 32.500 -0.045 0.000 0.716 211 K HN 0.440 nan 8.250 nan 0.000 0.444 212 A N 0.656 123.467 122.820 -0.015 0.000 2.066 212 A HA -0.074 4.246 4.320 0.000 0.000 0.218 212 A C 1.985 179.598 177.584 0.048 0.000 1.157 212 A CA 1.347 53.393 52.037 0.015 0.000 0.670 212 A CB -0.563 18.440 19.000 0.004 0.000 0.804 212 A HN 0.205 nan 8.150 nan 0.000 0.453 213 T N 0.449 115.052 114.554 0.083 0.000 2.849 213 T HA -0.060 4.290 4.350 0.000 0.000 0.270 213 T C 2.062 176.838 174.700 0.127 0.000 1.066 213 T CA 1.268 63.456 62.100 0.146 0.000 1.130 213 T CB -0.309 68.751 68.868 0.319 0.000 0.864 213 T HN 0.594 nan 8.240 nan 0.000 0.481 214 A N 1.104 123.996 122.820 0.120 0.000 2.070 214 A HA 0.056 4.376 4.320 0.000 0.000 0.220 214 A C 2.195 179.810 177.584 0.052 0.000 1.159 214 A CA 0.894 52.981 52.037 0.084 0.000 0.656 214 A CB -0.728 18.319 19.000 0.078 0.000 0.800 214 A HN 0.510 nan 8.150 nan 0.000 0.453 215 L N -0.427 120.824 121.223 0.046 0.000 2.131 215 L HA -0.149 4.191 4.340 0.000 0.000 0.210 215 L C 2.411 179.297 176.870 0.027 0.000 1.092 215 L CA 1.567 56.426 54.840 0.031 0.000 0.759 215 L CB -0.366 41.710 42.059 0.028 0.000 0.903 215 L HN 0.473 nan 8.230 nan 0.000 0.435 216 V N -4.269 115.666 119.914 0.036 0.000 3.565 216 V HA 0.195 4.315 4.120 0.000 0.000 0.260 216 V C 0.833 176.942 176.094 0.025 0.000 1.231 216 V CA 0.037 62.355 62.300 0.029 0.000 1.100 216 V CB 0.269 32.115 31.823 0.038 0.000 0.807 216 V HN 0.193 nan 8.190 nan 0.000 0.454 217 L N 1.229 122.471 121.223 0.031 0.000 2.470 217 L HA 0.463 4.803 4.340 0.000 0.000 0.253 217 L C -2.053 174.831 176.870 0.022 0.000 1.163 217 L CA -1.293 53.559 54.840 0.019 0.000 0.932 217 L CB 1.957 44.024 42.059 0.013 0.000 1.213 217 L HN 0.022 nan 8.230 nan 0.000 0.485 218 P HA -0.161 nan 4.420 nan 0.000 0.221 218 P C 1.591 178.900 177.300 0.015 0.000 1.145 218 P CA 1.043 64.155 63.100 0.019 0.000 0.795 218 P CB 0.226 31.933 31.700 0.013 0.000 0.775 219 S N -0.849 114.854 115.700 0.005 0.000 2.440 219 S HA -0.115 4.355 4.470 0.000 0.000 0.238 219 S C 1.642 176.243 174.600 0.001 0.000 1.010 219 S CA 0.998 59.197 58.200 -0.002 0.000 0.972 219 S CB -1.479 61.712 63.200 -0.015 0.000 0.774 219 S HN 0.159 nan 8.310 nan 0.000 0.501 220 L N 0.256 121.486 121.223 0.011 0.000 2.591 220 L HA 0.283 4.623 4.340 0.000 0.000 0.228 220 L C 0.846 177.763 176.870 0.079 0.000 1.133 220 L CA -0.187 54.674 54.840 0.034 0.000 0.880 220 L CB -0.195 41.892 42.059 0.046 0.000 1.033 220 L HN 0.110 nan 8.230 nan 0.000 0.450 221 K N 1.207 121.640 120.400 0.056 0.000 2.453 221 K HA 0.154 4.474 4.320 0.000 0.000 0.280 221 K C 1.154 177.784 176.600 0.051 0.000 1.045 221 K CA 0.930 57.249 56.287 0.054 0.000 1.059 221 K CB 0.119 32.640 32.500 0.036 0.000 0.901 221 K HN 0.206 nan 8.250 nan 0.000 0.475 222 G N 4.197 113.030 108.800 0.056 0.000 2.166 222 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 222 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 222 G C 0.525 175.461 174.900 0.060 0.000 0.986 222 G CA 0.747 45.875 45.100 0.048 0.000 0.683 222 G HN 0.677 nan 8.290 nan 0.000 0.527 223 R N -1.506 119.048 120.500 0.090 0.000 2.566 223 R HA 0.415 4.755 4.340 0.000 0.000 0.388 223 R C -0.676 175.739 176.300 0.191 0.000 0.989 223 R CA -0.251 55.906 56.100 0.095 0.000 1.164 223 R CB 0.860 31.190 30.300 0.050 0.000 1.459 223 R HN 0.262 nan 8.270 nan 0.000 0.553 224 F N 0.716 120.663 119.950 -0.004 0.000 2.630 224 F HA 0.444 4.971 4.527 0.000 0.000 0.325 224 F C -1.457 174.340 175.800 -0.007 0.000 1.184 224 F CA -1.528 56.468 58.000 -0.007 0.000 1.011 224 F CB 1.635 40.631 39.000 -0.006 0.000 1.268 224 F HN -0.168 nan 8.300 nan 0.000 0.480 225 D N 1.881 122.233 120.400 -0.080 0.000 2.664 225 D HA 0.820 5.460 4.640 0.000 0.000 0.292 225 D C -0.580 175.566 176.300 -0.257 0.000 1.214 225 D CA 0.242 54.119 54.000 -0.206 0.000 0.932 225 D CB 2.498 43.257 40.800 -0.069 0.000 1.420 225 D HN 0.887 nan 8.370 nan 0.000 0.471 226 G N -0.630 108.051 108.800 -0.198 0.000 2.428 226 G HA2 0.534 4.494 3.960 0.000 0.000 0.305 226 G HA3 0.534 4.494 3.960 0.000 0.000 0.305 226 G C -1.806 173.036 174.900 -0.098 0.000 1.260 226 G CA -0.377 44.633 45.100 -0.150 0.000 0.853 226 G HN 0.482 nan 8.290 nan 0.000 0.480 227 M N -0.346 119.211 119.600 -0.072 0.000 2.578 227 M HA 0.825 5.305 4.480 0.000 0.000 0.276 227 M C -1.119 175.167 176.300 -0.024 0.000 1.245 227 M CA -0.460 54.813 55.300 -0.044 0.000 0.871 227 M CB 2.060 34.642 32.600 -0.030 0.000 1.722 227 M HN 1.618 nan 8.290 nan 0.000 0.473 228 A N 3.132 125.943 122.820 -0.016 0.000 2.355 228 A HA 0.903 5.223 4.320 0.000 0.000 0.324 228 A C -1.758 175.831 177.584 0.008 0.000 1.117 228 A CA -0.639 51.402 52.037 0.008 0.000 0.785 228 A CB 0.990 19.981 19.000 -0.014 0.000 1.254 228 A HN 0.813 nan 8.150 nan 0.000 0.453 229 L N 3.195 124.438 121.223 0.033 0.000 2.342 229 L HA 0.413 4.753 4.340 0.000 0.000 0.276 229 L C -0.184 176.717 176.870 0.052 0.000 0.997 229 L CA -0.759 54.099 54.840 0.030 0.000 0.838 229 L CB 1.316 43.393 42.059 0.030 0.000 1.224 229 L HN 0.656 nan 8.230 nan 0.000 0.416 230 R N 3.067 123.590 120.500 0.038 0.000 2.340 230 R HA 0.514 4.854 4.340 0.000 0.000 0.300 230 R C -0.300 176.049 176.300 0.081 0.000 1.069 230 R CA -0.308 55.831 56.100 0.066 0.000 0.984 230 R CB 1.584 31.910 30.300 0.044 0.000 1.003 230 R HN 0.466 nan 8.270 nan 0.000 0.459 231 V N 0.093 120.062 119.914 0.091 0.000 3.074 231 V HA 0.555 4.675 4.120 0.000 0.000 0.314 231 V C -2.500 173.660 176.094 0.110 0.000 1.117 231 V CA -2.784 59.566 62.300 0.083 0.000 1.014 231 V CB 2.468 34.318 31.823 0.046 0.000 1.057 231 V HN 0.437 nan 8.190 nan 0.000 0.438 232 P HA 0.226 nan 4.420 nan 0.000 0.232 232 P C -0.242 177.069 177.300 0.018 0.000 1.738 232 P CA 0.434 63.668 63.100 0.224 0.000 0.948 232 P CB -0.758 31.054 31.700 0.187 0.000 1.943 233 T N -3.663 110.722 114.554 -0.282 0.000 2.907 233 T HA 0.669 5.019 4.350 0.000 0.000 0.292 233 T C 0.868 175.067 174.700 -0.835 0.000 1.043 233 T CA -0.795 61.080 62.100 -0.375 0.000 1.003 233 T CB 2.265 71.015 68.868 -0.197 0.000 1.084 233 T HN -0.074 nan 8.240 nan 0.000 0.483 234 A N 0.782 123.270 122.820 -0.552 0.000 2.095 234 A HA 0.552 4.872 4.320 0.000 0.000 0.212 234 A C 1.078 178.498 177.584 -0.273 0.000 1.162 234 A CA 0.498 52.233 52.037 -0.502 0.000 0.753 234 A CB -0.104 18.813 19.000 -0.139 0.000 0.840 234 A HN 0.985 nan 8.150 nan 0.000 0.468 235 T N -2.002 112.415 114.554 -0.228 0.000 2.886 235 T HA 0.539 4.889 4.350 0.000 0.000 0.330 235 T C -0.800 173.813 174.700 -0.144 0.000 1.488 235 T CA 0.619 62.634 62.100 -0.140 0.000 1.054 235 T CB 1.253 70.086 68.868 -0.058 0.000 1.348 235 T HN 1.904 nan 8.240 nan 0.000 0.489 236 G N 1.888 110.598 108.800 -0.150 0.000 3.055 236 G HA2 0.355 4.315 3.960 0.000 0.000 0.685 236 G HA3 0.355 4.315 3.960 0.000 0.000 0.685 236 G C -0.800 173.940 174.900 -0.267 0.000 1.212 236 G CA -0.140 44.868 45.100 -0.153 0.000 0.822 236 G HN 0.993 nan 8.290 nan 0.000 0.610 237 S N 0.105 115.558 115.700 -0.411 0.000 2.638 237 S HA 0.854 5.324 4.470 0.000 0.000 0.274 237 S C -0.699 173.675 174.600 -0.377 0.000 1.157 237 S CA -0.571 57.271 58.200 -0.596 0.000 0.826 237 S CB 2.279 64.678 63.200 -1.335 0.000 1.139 237 S HN 1.450 nan 8.310 nan 0.000 0.474 238 I N 1.058 121.488 120.570 -0.233 0.000 2.607 238 I HA 0.488 4.658 4.170 0.000 0.000 0.290 238 I C -1.206 174.960 176.117 0.082 0.000 1.129 238 I CA -0.109 61.111 61.300 -0.133 0.000 1.042 238 I CB 1.935 39.559 38.000 -0.626 0.000 1.242 238 I HN 0.568 nan 8.210 nan 0.000 0.421 239 S N 4.935 120.749 115.700 0.190 0.000 2.462 239 S HA 0.335 4.805 4.470 0.000 0.000 0.294 239 S C -0.905 173.646 174.600 -0.081 0.000 1.144 239 S CA -0.377 57.885 58.200 0.104 0.000 1.088 239 S CB 1.081 64.343 63.200 0.103 0.000 1.009 239 S HN 0.585 nan 8.310 nan 0.000 0.484 240 D N 3.061 123.348 120.400 -0.188 0.000 2.461 240 D HA 0.367 5.007 4.640 0.000 0.000 0.240 240 D C -0.897 175.204 176.300 -0.333 0.000 1.094 240 D CA -0.384 53.286 54.000 -0.549 0.000 0.868 240 D CB 0.224 40.765 40.800 -0.431 0.000 1.062 240 D HN 0.343 nan 8.370 nan 0.000 0.530 241 I N 2.731 123.116 120.570 -0.309 0.000 2.339 241 I HA 0.255 4.425 4.170 0.000 0.000 0.290 241 I C 0.122 176.162 176.117 -0.128 0.000 0.994 241 I CA -0.454 60.784 61.300 -0.103 0.000 1.191 241 I CB 1.958 39.940 38.000 -0.030 0.000 1.343 241 I HN 0.165 nan 8.210 nan 0.000 0.458 242 T N 6.003 120.524 114.554 -0.055 0.000 2.770 242 T HA 0.642 4.992 4.350 0.000 0.000 0.297 242 T C -0.154 174.534 174.700 -0.019 0.000 0.997 242 T CA -0.520 61.550 62.100 -0.049 0.000 0.949 242 T CB 1.057 69.902 68.868 -0.039 0.000 0.941 242 T HN 0.648 nan 8.240 nan 0.000 0.457 243 A N 3.365 126.158 122.820 -0.044 0.000 2.342 243 A HA 0.793 5.113 4.320 0.000 0.000 0.323 243 A C -0.804 176.753 177.584 -0.046 0.000 1.125 243 A CA -0.755 51.249 52.037 -0.055 0.000 0.785 243 A CB 0.935 19.885 19.000 -0.084 0.000 1.221 243 A HN 0.705 nan 8.150 nan 0.000 0.463 244 L N 3.228 124.429 121.223 -0.037 0.000 2.257 244 L HA 0.525 4.865 4.340 0.000 0.000 0.290 244 L C -0.512 176.341 176.870 -0.029 0.000 1.044 244 L CA 0.074 54.895 54.840 -0.030 0.000 0.810 244 L CB 0.320 42.368 42.059 -0.018 0.000 1.193 244 L HN 0.662 nan 8.230 nan 0.000 0.425 245 L N 4.329 125.534 121.223 -0.030 0.000 2.416 245 L HA 0.455 4.795 4.340 0.000 0.000 0.263 245 L C 1.034 177.906 176.870 0.003 0.000 1.065 245 L CA -0.773 54.063 54.840 -0.006 0.000 0.798 245 L CB 0.683 42.726 42.059 -0.026 0.000 1.267 245 L HN 0.541 nan 8.230 nan 0.000 0.467 246 K N 0.333 120.752 120.400 0.033 0.000 2.404 246 K HA 0.092 4.412 4.320 0.000 0.000 0.194 246 K C -0.060 176.557 176.600 0.028 0.000 1.023 246 K CA 0.124 56.427 56.287 0.027 0.000 1.094 246 K CB 0.316 32.836 32.500 0.033 0.000 0.841 246 K HN 0.491 nan 8.250 nan 0.000 0.523 247 R N -0.317 120.199 120.500 0.026 0.000 2.781 247 R HA 0.301 4.641 4.340 0.000 0.000 0.269 247 R C -1.385 174.893 176.300 -0.037 0.000 1.025 247 R CA -0.912 55.193 56.100 0.009 0.000 0.914 247 R CB 0.993 31.317 30.300 0.040 0.000 1.236 247 R HN -0.175 nan 8.270 nan 0.000 0.465 248 E N 0.945 121.121 120.200 -0.039 0.000 2.360 248 E HA 0.297 4.647 4.350 0.000 0.000 0.269 248 E C -0.181 176.356 176.600 -0.105 0.000 1.022 248 E CA -0.473 55.887 56.400 -0.067 0.000 0.887 248 E CB 1.616 31.291 29.700 -0.042 0.000 0.990 248 E HN 0.436 nan 8.360 nan 0.000 0.426 249 V N -0.603 119.213 119.914 -0.164 0.000 3.160 249 V HA 0.652 4.772 4.120 0.000 0.000 0.310 249 V C -0.113 175.887 176.094 -0.156 0.000 1.181 249 V CA -0.954 61.209 62.300 -0.228 0.000 1.047 249 V CB 1.742 33.240 31.823 -0.541 0.000 1.068 249 V HN 0.782 nan 8.190 nan 0.000 0.441 250 T N -1.146 113.333 114.554 -0.125 0.000 2.936 250 T HA 0.751 5.101 4.350 0.000 0.000 0.282 250 T C 1.210 175.867 174.700 -0.072 0.000 1.003 250 T CA -0.033 62.024 62.100 -0.072 0.000 1.005 250 T CB 1.568 70.417 68.868 -0.030 0.000 1.097 250 T HN 1.677 nan 8.240 nan 0.000 0.532 251 A N 0.474 123.276 122.820 -0.030 0.000 1.978 251 A HA -0.050 4.270 4.320 0.000 0.000 0.220 251 A C 2.098 179.702 177.584 0.034 0.000 1.170 251 A CA 1.655 53.693 52.037 0.002 0.000 0.636 251 A CB -1.043 17.971 19.000 0.024 0.000 0.810 251 A HN 0.899 nan 8.150 nan 0.000 0.448 252 E N 0.155 120.375 120.200 0.032 0.000 2.077 252 E HA -0.142 4.208 4.350 0.000 0.000 0.193 252 E C 1.938 178.578 176.600 0.066 0.000 0.989 252 E CA 1.498 57.931 56.400 0.055 0.000 0.800 252 E CB -0.251 29.474 29.700 0.042 0.000 0.746 252 E HN 0.760 nan 8.360 nan 0.000 0.452 253 E N -0.099 120.130 120.200 0.050 0.000 2.072 253 E HA -0.130 4.220 4.350 0.000 0.000 0.191 253 E C 2.060 178.786 176.600 0.210 0.000 0.985 253 E CA 1.060 57.526 56.400 0.110 0.000 0.801 253 E CB 0.045 29.789 29.700 0.073 0.000 0.750 253 E HN 0.061 nan 8.360 nan 0.000 0.452 254 V N 1.669 121.638 119.914 0.091 0.000 2.261 254 V HA -0.291 3.829 4.120 0.000 0.000 0.246 254 V C 1.790 178.007 176.094 0.205 0.000 1.047 254 V CA 2.037 64.436 62.300 0.165 0.000 1.015 254 V CB -0.638 31.193 31.823 0.013 0.000 0.642 254 V HN 0.288 nan 8.190 nan 0.000 0.446 255 N N 0.203 119.006 118.700 0.172 0.000 2.104 255 N HA -0.176 4.564 4.740 0.000 0.000 0.190 255 N C 1.907 177.460 175.510 0.071 0.000 1.024 255 N CA 1.224 54.416 53.050 0.237 0.000 0.853 255 N CB -0.297 38.366 38.487 0.294 0.000 1.008 255 N HN 0.494 nan 8.380 nan 0.000 0.424 256 A N 1.055 123.903 122.820 0.047 0.000 1.933 256 A HA -0.019 4.301 4.320 0.000 0.000 0.218 256 A C 2.297 179.846 177.584 -0.057 0.000 1.175 256 A CA 1.660 53.673 52.037 -0.040 0.000 0.628 256 A CB -0.721 18.287 19.000 0.014 0.000 0.814 256 A HN 0.362 nan 8.150 nan 0.000 0.444 257 A N -0.389 122.455 122.820 0.039 0.000 1.930 257 A HA 0.040 4.360 4.320 0.000 0.000 0.217 257 A C 2.143 179.709 177.584 -0.030 0.000 1.175 257 A CA 1.392 53.425 52.037 -0.007 0.000 0.627 257 A CB -0.516 18.486 19.000 0.004 0.000 0.815 257 A HN 0.457 nan 8.150 nan 0.000 0.443 258 L N -0.672 120.561 121.223 0.017 0.000 2.072 258 L HA -0.140 4.200 4.340 0.000 0.000 0.205 258 L C 2.573 179.386 176.870 -0.096 0.000 1.079 258 L CA 1.765 56.628 54.840 0.037 0.000 0.752 258 L CB -0.366 41.804 42.059 0.185 0.000 0.906 258 L HN 0.439 nan 8.230 nan 0.000 0.436 259 K N 0.567 120.711 120.400 -0.427 0.000 2.026 259 K HA -0.202 4.118 4.320 0.000 0.000 0.208 259 K C 2.159 178.592 176.600 -0.278 0.000 1.048 259 K CA 1.445 57.308 56.287 -0.707 0.000 0.929 259 K CB -0.129 31.691 32.500 -1.133 0.000 0.713 259 K HN 0.252 nan 8.250 nan 0.000 0.439 260 A N 0.937 123.642 122.820 -0.191 0.000 1.933 260 A HA -0.113 4.207 4.320 0.000 0.000 0.218 260 A C 2.308 179.852 177.584 -0.066 0.000 1.175 260 A CA 1.923 53.896 52.037 -0.107 0.000 0.628 260 A CB -0.781 18.167 19.000 -0.086 0.000 0.814 260 A HN 0.509 nan 8.150 nan 0.000 0.444 261 A N -0.277 122.510 122.820 -0.055 0.000 1.898 261 A HA 0.234 4.554 4.320 0.000 0.000 0.216 261 A C 2.482 180.072 177.584 0.010 0.000 1.181 261 A CA 1.851 53.877 52.037 -0.018 0.000 0.620 261 A CB -0.944 18.051 19.000 -0.008 0.000 0.819 261 A HN 1.036 nan 8.150 nan 0.000 0.442 262 A N -0.190 122.639 122.820 0.016 0.000 1.972 262 A HA -0.137 4.183 4.320 0.000 0.000 0.219 262 A C 1.853 179.468 177.584 0.051 0.000 1.169 262 A CA 1.569 53.641 52.037 0.059 0.000 0.635 262 A CB -0.396 18.657 19.000 0.089 0.000 0.810 262 A HN 0.634 nan 8.150 nan 0.000 0.446 263 E N -1.004 119.203 120.200 0.012 0.000 2.385 263 E HA 0.127 4.477 4.350 0.000 0.000 0.194 263 E C 1.483 178.091 176.600 0.013 0.000 1.013 263 E CA 0.294 56.702 56.400 0.014 0.000 0.866 263 E CB 0.164 29.856 29.700 -0.012 0.000 0.832 263 E HN 0.583 nan 8.360 nan 0.000 0.500 264 G N 1.311 110.115 108.800 0.008 0.000 2.887 264 G HA2 0.050 4.010 3.960 0.000 0.000 0.210 264 G HA3 0.050 4.010 3.960 0.000 0.000 0.210 264 G C -1.543 173.367 174.900 0.017 0.000 1.964 264 G CA -0.297 44.806 45.100 0.006 0.000 0.738 264 G HN -0.069 nan 8.290 nan 0.000 0.790 265 P HA 0.070 nan 4.420 nan 0.000 0.220 265 P C 1.250 178.573 177.300 0.039 0.000 1.148 265 P CA 0.860 63.973 63.100 0.022 0.000 0.803 265 P CB 0.131 31.839 31.700 0.012 0.000 0.782 266 L N -1.386 119.862 121.223 0.042 0.000 2.741 266 L HA 0.194 4.534 4.340 0.000 0.000 0.237 266 L C 0.976 177.892 176.870 0.078 0.000 1.178 266 L CA -0.465 54.410 54.840 0.059 0.000 0.973 266 L CB -0.223 41.873 42.059 0.062 0.000 1.255 266 L HN -0.118 nan 8.230 nan 0.000 0.498 267 K N 0.557 120.998 120.400 0.068 0.000 2.524 267 K HA 0.118 4.438 4.320 0.000 0.000 0.279 267 K C 1.299 177.942 176.600 0.071 0.000 0.993 267 K CA 1.158 57.498 56.287 0.089 0.000 1.030 267 K CB 0.345 32.882 32.500 0.061 0.000 0.891 267 K HN 0.259 nan 8.250 nan 0.000 0.488 268 G N 3.435 112.300 108.800 0.107 0.000 2.234 268 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 268 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 268 G C 0.562 175.400 174.900 -0.103 0.000 0.987 268 G CA 0.338 45.387 45.100 -0.085 0.000 0.625 268 G HN 0.532 nan 8.290 nan 0.000 0.532 269 I N -0.876 119.748 120.570 0.089 0.000 3.345 269 I HA 0.420 4.590 4.170 0.000 0.000 0.258 269 I C 0.962 177.224 176.117 0.242 0.000 1.134 269 I CA 0.287 61.647 61.300 0.101 0.000 1.457 269 I CB -0.676 37.355 38.000 0.053 0.000 1.425 269 I HN 0.217 nan 8.210 nan 0.000 0.461 270 L N 1.563 122.926 121.223 0.233 0.000 2.295 270 L HA 0.725 5.066 4.340 0.000 0.000 0.285 270 L C -0.121 176.851 176.870 0.170 0.000 1.035 270 L CA -0.180 54.777 54.840 0.194 0.000 0.806 270 L CB 1.147 43.283 42.059 0.128 0.000 1.214 270 L HN 0.179 nan 8.230 nan 0.000 0.426 271 A N 4.340 127.155 122.820 -0.008 0.000 2.322 271 A HA 0.719 5.039 4.320 0.000 0.000 0.327 271 A C -1.871 175.745 177.584 0.054 0.000 1.134 271 A CA -0.453 51.463 52.037 -0.201 0.000 0.831 271 A CB 1.055 19.587 19.000 -0.780 0.000 1.288 271 A HN 0.747 nan 8.150 nan 0.000 0.472 272 Y N -0.212 120.047 120.300 -0.070 0.000 2.396 272 Y HA 0.599 5.149 4.550 0.000 0.000 0.332 272 Y C -0.395 175.504 175.900 -0.001 0.000 1.034 272 Y CA -0.074 58.026 58.100 -0.000 0.000 1.057 272 Y CB 2.082 40.552 38.460 0.016 0.000 1.220 272 Y HN 0.833 nan 8.280 nan 0.000 0.440 273 T N 4.255 118.539 114.554 -0.451 0.000 2.909 273 T HA 0.359 4.709 4.350 0.000 0.000 0.299 273 T C -0.343 174.082 174.700 -0.458 0.000 1.073 273 T CA -0.485 61.422 62.100 -0.321 0.000 0.999 273 T CB 1.532 70.314 68.868 -0.143 0.000 1.098 273 T HN 0.851 nan 8.240 nan 0.000 0.477 274 E N 1.530 121.584 120.200 -0.245 0.000 2.538 274 E HA 0.160 4.510 4.350 0.000 0.000 0.207 274 E C -0.621 175.934 176.600 -0.075 0.000 1.002 274 E CA -0.363 55.947 56.400 -0.150 0.000 0.952 274 E CB 0.516 30.185 29.700 -0.051 0.000 1.031 274 E HN 0.525 nan 8.360 nan 0.000 0.476 275 D N 1.814 122.170 120.400 -0.074 0.000 2.344 275 D HA 0.060 4.700 4.640 0.000 0.000 0.244 275 D C -0.064 176.208 176.300 -0.046 0.000 1.134 275 D CA 0.140 54.109 54.000 -0.053 0.000 0.930 275 D CB 0.761 41.526 40.800 -0.059 0.000 1.175 275 D HN -0.043 nan 8.370 nan 0.000 0.437 276 E N 1.106 121.283 120.200 -0.038 0.000 1.932 276 E HA 0.222 4.572 4.350 0.000 0.000 0.259 276 E C -0.066 176.510 176.600 -0.041 0.000 1.099 276 E CA -0.219 56.165 56.400 -0.026 0.000 0.970 276 E CB -0.013 29.673 29.700 -0.023 0.000 1.143 276 E HN 0.369 nan 8.360 nan 0.000 0.441 277 I N -0.952 119.588 120.570 -0.050 0.000 2.918 277 I HA 0.620 4.790 4.170 0.000 0.000 0.316 277 I C 0.225 176.252 176.117 -0.150 0.000 1.001 277 I CA -1.106 60.106 61.300 -0.146 0.000 1.142 277 I CB 1.143 38.983 38.000 -0.267 0.000 1.356 277 I HN 0.020 nan 8.210 nan 0.000 0.524 278 V N 1.433 121.168 119.914 -0.298 0.000 3.156 278 V HA 0.404 4.524 4.120 0.000 0.000 0.311 278 V C 0.888 176.583 176.094 -0.664 0.000 1.208 278 V CA -0.715 61.407 62.300 -0.296 0.000 1.063 278 V CB 1.486 33.250 31.823 -0.099 0.000 1.098 278 V HN 1.052 nan 8.190 nan 0.000 0.452 279 L N -0.010 120.937 121.223 -0.460 0.000 2.013 279 L HA -0.162 4.178 4.340 0.000 0.000 0.212 279 L C 2.612 179.274 176.870 -0.348 0.000 1.073 279 L CA 2.158 56.744 54.840 -0.423 0.000 0.753 279 L CB -0.317 41.721 42.059 -0.034 0.000 0.890 279 L HN 0.874 nan 8.230 nan 0.000 0.432 280 Q N -0.139 119.514 119.800 -0.244 0.000 2.291 280 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 280 Q C 1.690 177.559 176.000 -0.218 0.000 0.976 280 Q CA 1.481 57.167 55.803 -0.195 0.000 0.875 280 Q CB -0.379 28.274 28.738 -0.142 0.000 0.927 280 Q HN 0.680 nan 8.270 nan 0.000 0.450 281 D N 0.203 120.431 120.400 -0.286 0.000 2.312 281 D HA -0.076 4.564 4.640 0.000 0.000 0.211 281 D C 1.628 177.770 176.300 -0.263 0.000 0.964 281 D CA 0.499 54.341 54.000 -0.264 0.000 0.877 281 D CB 0.115 40.740 40.800 -0.292 0.000 0.924 281 D HN 0.415 nan 8.370 nan 0.000 0.515 282 I N -2.407 117.971 120.570 -0.320 0.000 3.956 282 I HA 0.103 4.273 4.170 0.000 0.000 0.333 282 I C 0.320 176.390 176.117 -0.079 0.000 1.302 282 I CA -0.413 60.765 61.300 -0.203 0.000 1.122 282 I CB -0.212 37.633 38.000 -0.257 0.000 1.013 282 I HN -0.383 nan 8.210 nan 0.000 0.405 283 V N 3.435 123.284 119.914 -0.108 0.000 2.540 283 V HA -0.012 4.108 4.120 0.000 0.000 0.297 283 V C 1.230 177.306 176.094 -0.031 0.000 1.024 283 V CA 0.580 62.849 62.300 -0.050 0.000 1.105 283 V CB 0.350 32.094 31.823 -0.133 0.000 0.938 283 V HN 0.734 nan 8.190 nan 0.000 0.482 284 M N 1.503 121.138 119.600 0.059 0.000 2.899 284 M HA -0.181 4.299 4.480 0.000 0.000 0.195 284 M C 0.204 176.442 176.300 -0.103 0.000 0.603 284 M CA 0.778 55.892 55.300 -0.312 0.000 0.712 284 M CB -0.674 31.600 32.600 -0.544 0.000 2.569 284 M HN 0.874 nan 8.290 nan 0.000 0.406 285 D N 1.305 121.779 120.400 0.123 0.000 2.351 285 D HA 0.176 4.816 4.640 0.000 0.000 0.251 285 D C -1.675 174.854 176.300 0.381 0.000 1.137 285 D CA -1.071 53.062 54.000 0.222 0.000 0.879 285 D CB 1.153 42.067 40.800 0.190 0.000 1.181 285 D HN 0.192 nan 8.370 nan 0.000 0.448 286 P HA 0.007 nan 4.420 nan 0.000 0.245 286 P C -0.200 177.120 177.300 0.032 0.000 1.206 286 P CA 0.249 63.453 63.100 0.173 0.000 0.781 286 P CB 0.279 32.004 31.700 0.041 0.000 0.994 287 H N -0.620 118.529 119.070 0.131 0.000 2.607 287 H HA 0.210 4.766 4.556 0.000 0.000 0.367 287 H C 1.679 177.086 175.328 0.132 0.000 1.181 287 H CA 0.470 56.584 56.048 0.110 0.000 1.402 287 H CB 0.623 30.456 29.762 0.118 0.000 1.474 287 H HN -0.159 nan 8.280 nan 0.000 0.596 288 S N -0.018 115.812 115.700 0.216 0.000 2.436 288 S HA -0.002 4.468 4.470 0.000 0.000 0.228 288 S C 0.426 175.131 174.600 0.175 0.000 1.014 288 S CA 0.778 59.076 58.200 0.164 0.000 0.950 288 S CB 0.269 63.523 63.200 0.090 0.000 0.784 288 S HN 0.535 nan 8.310 nan 0.000 0.504 289 S N 0.111 115.941 115.700 0.216 0.000 2.626 289 S HA 0.545 5.015 4.470 0.000 0.000 0.275 289 S C -1.595 173.125 174.600 0.200 0.000 1.175 289 S CA -0.685 57.626 58.200 0.185 0.000 0.982 289 S CB 0.466 63.730 63.200 0.107 0.000 1.093 289 S HN 0.206 nan 8.310 nan 0.000 0.472 290 I N 4.682 125.397 120.570 0.241 0.000 2.437 290 I HA 0.346 4.516 4.170 0.000 0.000 0.279 290 I C -0.258 175.999 176.117 0.234 0.000 1.028 290 I CA -0.846 60.571 61.300 0.194 0.000 1.142 290 I CB 1.797 39.923 38.000 0.209 0.000 1.266 290 I HN 0.317 nan 8.210 nan 0.000 0.461 291 V N 4.839 124.850 119.914 0.162 0.000 2.529 291 V HA -0.019 4.101 4.120 0.000 0.000 0.292 291 V C 0.420 176.550 176.094 0.060 0.000 1.028 291 V CA 0.260 62.646 62.300 0.143 0.000 1.074 291 V CB 0.843 32.786 31.823 0.199 0.000 0.958 291 V HN 0.632 nan 8.190 nan 0.000 0.481 292 D N 4.380 124.850 120.400 0.117 0.000 2.479 292 D HA 0.399 5.039 4.640 0.000 0.000 0.218 292 D C 0.831 177.129 176.300 -0.004 0.000 1.131 292 D CA 0.074 54.127 54.000 0.087 0.000 0.916 292 D CB 1.647 42.565 40.800 0.197 0.000 1.022 292 D HN 0.587 nan 8.370 nan 0.000 0.515 293 A N 4.400 127.126 122.820 -0.156 0.000 1.933 293 A HA -0.152 4.168 4.320 0.000 0.000 0.218 293 A C 1.934 179.513 177.584 -0.008 0.000 1.175 293 A CA 1.064 53.038 52.037 -0.105 0.000 0.628 293 A CB -0.108 18.721 19.000 -0.283 0.000 0.814 293 A HN 0.510 nan 8.150 nan 0.000 0.444 294 K N -0.373 120.009 120.400 -0.030 0.000 2.442 294 K HA 0.056 4.376 4.320 0.000 0.000 0.198 294 K C 1.158 177.753 176.600 -0.009 0.000 1.042 294 K CA 0.704 56.984 56.287 -0.011 0.000 0.958 294 K CB -0.217 32.269 32.500 -0.022 0.000 0.766 294 K HN 0.505 nan 8.250 nan 0.000 0.474 295 L N 0.385 121.603 121.223 -0.008 0.000 2.567 295 L HA 0.039 4.379 4.340 0.000 0.000 0.225 295 L C 0.496 177.453 176.870 0.144 0.000 1.119 295 L CA 0.048 54.873 54.840 -0.024 0.000 0.871 295 L CB -0.143 41.772 42.059 -0.240 0.000 1.036 295 L HN -0.038 nan 8.230 nan 0.000 0.459 296 T N 2.211 116.847 114.554 0.137 0.000 2.916 296 T HA 0.150 4.500 4.350 0.000 0.000 0.303 296 T C 0.264 175.021 174.700 0.096 0.000 1.025 296 T CA 0.258 62.442 62.100 0.139 0.000 1.142 296 T CB 0.736 69.672 68.868 0.113 0.000 0.947 296 T HN 0.061 nan 8.240 nan 0.000 0.544 297 K N 1.203 121.653 120.400 0.084 0.000 2.385 297 K HA 0.765 5.085 4.320 0.000 0.000 0.248 297 K C -1.007 175.599 176.600 0.009 0.000 0.955 297 K CA -0.911 55.404 56.287 0.047 0.000 0.816 297 K CB 2.712 35.248 32.500 0.060 0.000 1.250 297 K HN 0.623 nan 8.250 nan 0.000 0.434 298 A N 2.609 125.424 122.820 -0.009 0.000 2.427 298 A HA 0.628 4.948 4.320 0.000 0.000 0.298 298 A C -1.210 176.357 177.584 -0.029 0.000 1.036 298 A CA -0.719 51.296 52.037 -0.037 0.000 0.701 298 A CB 0.823 19.783 19.000 -0.067 0.000 1.250 298 A HN 0.589 nan 8.150 nan 0.000 0.412 299 L N 3.668 124.872 121.223 -0.032 0.000 2.384 299 L HA 0.546 4.886 4.340 0.000 0.000 0.261 299 L C 1.182 178.031 176.870 -0.035 0.000 1.024 299 L CA 0.314 55.139 54.840 -0.026 0.000 0.899 299 L CB 0.785 42.834 42.059 -0.016 0.000 1.243 299 L HN 1.350 nan 8.230 nan 0.000 0.449 300 G N 3.278 112.054 108.800 -0.040 0.000 2.620 300 G HA2 -0.427 3.533 3.960 0.000 0.000 0.315 300 G HA3 -0.427 3.533 3.960 0.000 0.000 0.315 300 G C 0.754 175.614 174.900 -0.066 0.000 1.179 300 G CA 0.673 45.746 45.100 -0.045 0.000 0.971 300 G HN 0.813 nan 8.290 nan 0.000 0.544 301 N N 1.038 119.705 118.700 -0.056 0.000 2.336 301 N HA 0.178 4.918 4.740 0.000 0.000 0.189 301 N C 0.972 176.441 175.510 -0.067 0.000 1.113 301 N CA 0.845 53.854 53.050 -0.068 0.000 0.858 301 N CB 0.181 38.642 38.487 -0.044 0.000 0.970 301 N HN 0.715 nan 8.380 nan 0.000 0.471 302 M N 1.936 121.502 119.600 -0.056 0.000 2.129 302 M HA 0.317 4.797 4.480 0.000 0.000 0.348 302 M C -0.911 175.355 176.300 -0.056 0.000 1.116 302 M CA -0.784 54.487 55.300 -0.048 0.000 1.022 302 M CB 1.345 33.927 32.600 -0.031 0.000 1.599 302 M HN -0.021 nan 8.290 nan 0.000 0.449 303 V N 2.222 122.099 119.914 -0.062 0.000 2.960 303 V HA 0.742 4.862 4.120 0.000 0.000 0.315 303 V C -1.335 174.727 176.094 -0.053 0.000 1.087 303 V CA -0.903 61.360 62.300 -0.062 0.000 0.982 303 V CB 2.085 33.854 31.823 -0.090 0.000 1.039 303 V HN 0.943 nan 8.190 nan 0.000 0.437 304 K N 1.825 122.200 120.400 -0.041 0.000 2.507 304 K HA 0.783 5.104 4.320 0.000 0.000 0.252 304 K C -2.039 174.529 176.600 -0.053 0.000 0.943 304 K CA -0.526 55.715 56.287 -0.077 0.000 0.808 304 K CB 2.189 34.670 32.500 -0.032 0.000 1.142 304 K HN 0.761 nan 8.250 nan 0.000 0.426 305 V N 5.023 124.851 119.914 -0.143 0.000 2.638 305 V HA 0.513 4.633 4.120 0.000 0.000 0.306 305 V C -1.109 174.864 176.094 -0.202 0.000 1.052 305 V CA -0.794 61.478 62.300 -0.047 0.000 0.885 305 V CB 1.442 33.270 31.823 0.008 0.000 0.999 305 V HN 0.605 nan 8.190 nan 0.000 0.424 306 F N 2.761 122.688 119.950 -0.038 0.000 2.436 306 F HA 0.794 5.321 4.527 0.000 0.000 0.340 306 F C 0.457 176.203 175.800 -0.090 0.000 1.113 306 F CA -0.493 57.441 58.000 -0.109 0.000 1.022 306 F CB 1.965 40.843 39.000 -0.203 0.000 1.128 306 F HN 0.549 nan 8.300 nan 0.000 0.466 307 A N 4.034 126.898 122.820 0.074 0.000 2.357 307 A HA 0.582 4.902 4.320 0.000 0.000 0.295 307 A C -1.452 176.255 177.584 0.204 0.000 1.121 307 A CA -0.676 51.442 52.037 0.134 0.000 0.742 307 A CB 0.283 19.360 19.000 0.128 0.000 1.181 307 A HN 0.815 nan 8.150 nan 0.000 0.454 308 W N 1.232 122.662 121.300 0.216 0.000 2.161 308 W HA 0.536 5.196 4.660 -0.000 0.000 0.344 308 W C 0.117 176.844 176.519 0.348 0.000 1.262 308 W CA 0.759 58.228 57.345 0.207 0.000 1.270 308 W CB 0.533 30.046 29.460 0.088 0.000 1.126 308 W HN 0.680 nan 8.180 nan 0.000 0.598 309 Y N -0.936 119.561 120.300 0.328 0.000 2.474 309 Y HA 0.216 4.766 4.550 0.000 0.000 0.326 309 Y C -1.096 174.909 175.900 0.174 0.000 1.160 309 Y CA -1.671 56.561 58.100 0.219 0.000 1.056 309 Y CB 0.731 39.289 38.460 0.163 0.000 1.330 309 Y HN 0.250 nan 8.280 nan 0.000 0.447 310 D N 3.717 124.261 120.400 0.239 0.000 2.374 310 D HA 0.028 4.669 4.640 0.000 0.000 0.240 310 D C 0.790 177.229 176.300 0.233 0.000 1.229 310 D CA 0.046 54.150 54.000 0.173 0.000 0.895 310 D CB 0.578 41.537 40.800 0.266 0.000 1.046 310 D HN 0.816 nan 8.370 nan 0.000 0.498 311 N N 3.342 122.088 118.700 0.077 0.000 2.348 311 N HA -0.192 4.548 4.740 0.000 0.000 0.185 311 N C 0.778 176.436 175.510 0.246 0.000 1.019 311 N CA 0.960 54.117 53.050 0.179 0.000 0.880 311 N CB 0.179 38.656 38.487 -0.016 0.000 0.965 311 N HN 0.552 nan 8.380 nan 0.000 0.437 312 E N 0.105 120.466 120.200 0.268 0.000 2.034 312 E HA -0.029 4.321 4.350 0.000 0.000 0.192 312 E C 1.703 178.495 176.600 0.318 0.000 0.963 312 E CA 0.135 56.727 56.400 0.321 0.000 0.831 312 E CB -0.312 29.634 29.700 0.410 0.000 0.801 312 E HN 0.317 nan 8.360 nan 0.000 0.463 313 W N 1.682 123.062 121.300 0.134 0.000 2.358 313 W HA -0.108 4.552 4.660 0.000 0.000 0.303 313 W C 2.055 178.591 176.519 0.029 0.000 1.208 313 W CA 1.812 59.136 57.345 -0.034 0.000 1.274 313 W CB -0.238 29.145 29.460 -0.129 0.000 1.138 313 W HN 0.162 nan 8.180 nan 0.000 0.515 314 G N -0.635 108.321 108.800 0.261 0.000 2.421 314 G HA2 -0.388 3.572 3.960 0.000 0.000 0.216 314 G HA3 -0.388 3.572 3.960 0.000 0.000 0.216 314 G C 1.264 176.215 174.900 0.085 0.000 1.171 314 G CA 1.170 46.376 45.100 0.177 0.000 0.775 314 G HN 0.377 nan 8.290 nan 0.000 0.543 315 Y N 2.023 122.356 120.300 0.056 0.000 2.224 315 Y HA 0.047 4.597 4.550 0.000 0.000 0.289 315 Y C 2.898 178.757 175.900 -0.068 0.000 1.146 315 Y CA 1.221 59.333 58.100 0.020 0.000 1.182 315 Y CB -0.277 38.233 38.460 0.082 0.000 0.983 315 Y HN 0.249 nan 8.280 nan 0.000 0.524 316 A N 0.309 123.069 122.820 -0.100 0.000 1.933 316 A HA -0.207 4.113 4.320 0.000 0.000 0.218 316 A C 2.140 179.480 177.584 -0.406 0.000 1.175 316 A CA 1.751 53.627 52.037 -0.268 0.000 0.628 316 A CB -0.752 18.058 19.000 -0.317 0.000 0.814 316 A HN 0.607 nan 8.150 nan 0.000 0.444 317 N N -0.547 117.887 118.700 -0.443 0.000 2.166 317 N HA -0.122 4.618 4.740 0.000 0.000 0.186 317 N C 1.787 177.111 175.510 -0.309 0.000 1.019 317 N CA 0.891 53.706 53.050 -0.391 0.000 0.856 317 N CB -0.210 38.072 38.487 -0.342 0.000 0.993 317 N HN 0.310 nan 8.380 nan 0.000 0.426 318 R N 0.844 121.153 120.500 -0.318 0.000 2.092 318 R HA 0.008 4.348 4.340 0.000 0.000 0.231 318 R C 2.284 178.366 176.300 -0.363 0.000 1.119 318 R CA 0.453 56.361 56.100 -0.320 0.000 0.970 318 R CB -1.075 29.036 30.300 -0.316 0.000 0.864 318 R HN 0.105 nan 8.270 nan 0.000 0.440 319 V N 1.463 121.102 119.914 -0.459 0.000 2.287 319 V HA -0.237 3.883 4.120 0.000 0.000 0.248 319 V C 2.567 178.511 176.094 -0.250 0.000 1.053 319 V CA 1.949 64.038 62.300 -0.352 0.000 1.027 319 V CB -0.953 30.684 31.823 -0.311 0.000 0.646 319 V HN 0.308 nan 8.190 nan 0.000 0.447 320 A N -0.127 122.543 122.820 -0.251 0.000 1.902 320 A HA -0.261 4.059 4.320 0.000 0.000 0.217 320 A C 1.985 179.453 177.584 -0.193 0.000 1.181 320 A CA 2.081 53.994 52.037 -0.208 0.000 0.623 320 A CB -0.637 18.226 19.000 -0.229 0.000 0.818 320 A HN 0.542 nan 8.150 nan 0.000 0.443 321 D N -0.561 119.712 120.400 -0.212 0.000 2.117 321 D HA -0.118 4.522 4.640 0.000 0.000 0.197 321 D C 1.805 177.988 176.300 -0.194 0.000 0.987 321 D CA 1.175 55.056 54.000 -0.197 0.000 0.829 321 D CB -0.360 40.313 40.800 -0.213 0.000 0.961 321 D HN 0.348 nan 8.370 nan 0.000 0.460 322 L N 0.433 121.530 121.223 -0.209 0.000 2.093 322 L HA -0.085 4.255 4.340 0.000 0.000 0.208 322 L C 2.153 178.898 176.870 -0.209 0.000 1.085 322 L CA 1.129 55.839 54.840 -0.216 0.000 0.755 322 L CB -0.405 41.525 42.059 -0.216 0.000 0.904 322 L HN -0.136 nan 8.230 nan 0.000 0.435 323 V N -0.100 119.707 119.914 -0.178 0.000 2.287 323 V HA -0.297 3.823 4.120 0.000 0.000 0.248 323 V C 2.529 178.546 176.094 -0.127 0.000 1.053 323 V CA 2.116 64.327 62.300 -0.147 0.000 1.027 323 V CB -0.598 31.150 31.823 -0.125 0.000 0.646 323 V HN 0.506 nan 8.190 nan 0.000 0.447 324 E N -0.463 119.663 120.200 -0.124 0.000 2.150 324 E HA -0.213 4.137 4.350 0.000 0.000 0.193 324 E C 2.118 178.667 176.600 -0.085 0.000 0.985 324 E CA 1.160 57.502 56.400 -0.097 0.000 0.814 324 E CB -0.163 29.477 29.700 -0.100 0.000 0.752 324 E HN 0.442 nan 8.360 nan 0.000 0.466 325 L N 0.722 121.878 121.223 -0.111 0.000 2.027 325 L HA -0.143 4.197 4.340 0.000 0.000 0.206 325 L C 2.235 179.062 176.870 -0.070 0.000 1.074 325 L CA 1.322 56.112 54.840 -0.084 0.000 0.745 325 L CB -0.331 41.657 42.059 -0.119 0.000 0.898 325 L HN -0.098 nan 8.230 nan 0.000 0.433 326 V N -0.312 119.505 119.914 -0.163 0.000 2.343 326 V HA -0.300 3.820 4.120 0.000 0.000 0.247 326 V C 2.566 178.664 176.094 0.006 0.000 1.051 326 V CA 1.989 64.218 62.300 -0.118 0.000 1.036 326 V CB -0.520 31.182 31.823 -0.201 0.000 0.654 326 V HN 0.436 nan 8.190 nan 0.000 0.451 327 L N -0.026 121.180 121.223 -0.029 0.000 2.046 327 L HA -0.216 4.124 4.340 0.000 0.000 0.208 327 L C 3.102 179.978 176.870 0.010 0.000 1.077 327 L CA 2.077 56.910 54.840 -0.012 0.000 0.747 327 L CB -0.790 41.251 42.059 -0.031 0.000 0.896 327 L HN 0.386 nan 8.230 nan 0.000 0.432 328 R N 0.229 120.736 120.500 0.011 0.000 2.115 328 R HA -0.112 4.228 4.340 0.000 0.000 0.230 328 R C 2.028 178.358 176.300 0.050 0.000 1.111 328 R CA 1.211 57.324 56.100 0.022 0.000 0.976 328 R CB -0.808 29.502 30.300 0.016 0.000 0.870 328 R HN 0.237 nan 8.270 nan 0.000 0.445 329 K N -0.896 119.559 120.400 0.092 0.000 2.400 329 K HA 0.168 4.488 4.320 0.000 0.000 0.194 329 K C 0.930 177.583 176.600 0.088 0.000 1.033 329 K CA 0.739 57.099 56.287 0.122 0.000 1.021 329 K CB 0.143 32.796 32.500 0.256 0.000 0.808 329 K HN 0.707 nan 8.250 nan 0.000 0.505 330 G N 0.000 108.844 108.800 0.073 0.000 5.446 330 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 330 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 330 G CA 0.000 45.126 45.100 0.043 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925