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_C 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 K N 1.163 121.571 120.400 0.012 0.000 2.109 2 K HA 0.940 5.260 4.320 0.000 0.000 0.243 2 K C -0.343 176.256 176.600 -0.003 0.000 1.006 2 K CA -0.836 55.464 56.287 0.021 0.000 0.917 2 K CB 2.102 34.633 32.500 0.051 0.000 1.081 2 K HN 0.657 nan 8.250 nan 0.000 0.468 3 V N 0.508 120.427 119.914 0.009 0.000 2.630 3 V HA 0.578 4.698 4.120 0.000 0.000 0.305 3 V C 0.266 176.363 176.094 0.004 0.000 1.046 3 V CA -0.702 61.582 62.300 -0.028 0.000 0.934 3 V CB 1.710 33.527 31.823 -0.010 0.000 1.003 3 V HN 0.922 nan 8.190 nan 0.000 0.451 4 G N 2.747 111.483 108.800 -0.107 0.000 2.519 4 G HA2 0.791 4.751 3.960 0.000 0.000 0.307 4 G HA3 0.791 4.751 3.960 0.000 0.000 0.307 4 G C -1.370 173.509 174.900 -0.035 0.000 1.266 4 G CA -0.623 44.469 45.100 -0.012 0.000 0.970 4 G HN 0.576 nan 8.290 nan 0.000 0.481 5 I N 1.159 121.843 120.570 0.191 0.000 2.436 5 I HA 0.253 4.423 4.170 0.000 0.000 0.289 5 I C -0.881 175.430 176.117 0.324 0.000 1.010 5 I CA -0.899 60.521 61.300 0.199 0.000 1.098 5 I CB 2.325 40.479 38.000 0.257 0.000 1.266 5 I HN 0.291 nan 8.210 nan 0.000 0.434 6 N N 4.590 123.466 118.700 0.294 0.000 2.469 6 N HA 0.598 5.338 4.740 0.000 0.000 0.253 6 N C -0.244 175.440 175.510 0.290 0.000 0.970 6 N CA 0.085 53.346 53.050 0.352 0.000 0.940 6 N CB 1.375 40.138 38.487 0.460 0.000 1.128 6 N HN 0.851 nan 8.380 nan 0.000 0.503 7 G N 3.046 112.005 108.800 0.265 0.000 2.780 7 G HA2 -0.196 3.764 3.960 0.000 0.000 0.364 7 G HA3 -0.196 3.764 3.960 0.000 0.000 0.364 7 G C -0.705 174.359 174.900 0.272 0.000 1.045 7 G CA -0.775 44.464 45.100 0.232 0.000 1.202 7 G HN 0.490 nan 8.290 nan 0.000 0.534 8 F N 3.347 123.339 119.950 0.071 0.000 2.752 8 F HA 0.528 5.055 4.527 0.000 0.000 0.332 8 F C 1.150 176.987 175.800 0.062 0.000 1.188 8 F CA -0.056 57.974 58.000 0.050 0.000 1.296 8 F CB -0.143 38.856 39.000 -0.002 0.000 1.526 8 F HN 0.558 nan 8.300 nan 0.000 0.576 9 G N 1.215 110.041 108.800 0.043 0.000 2.695 9 G HA2 0.158 4.118 3.960 0.000 0.000 0.213 9 G HA3 0.158 4.118 3.960 0.000 0.000 0.213 9 G C 1.043 175.926 174.900 -0.027 0.000 1.406 9 G CA -0.396 44.713 45.100 0.015 0.000 1.049 9 G HN 0.132 nan 8.290 nan 0.000 0.573 10 R N -0.746 119.777 120.500 0.039 0.000 2.083 10 R HA -0.049 4.291 4.340 0.000 0.000 0.237 10 R C 2.410 178.765 176.300 0.093 0.000 1.137 10 R CA 0.879 57.027 56.100 0.081 0.000 0.951 10 R CB -0.889 29.483 30.300 0.119 0.000 0.851 10 R HN 0.400 nan 8.270 nan 0.000 0.434 11 I N -0.256 120.373 120.570 0.098 0.000 2.233 11 I HA -0.064 4.106 4.170 0.000 0.000 0.243 11 I C 2.415 178.576 176.117 0.075 0.000 1.093 11 I CA 1.404 62.775 61.300 0.118 0.000 1.380 11 I CB -1.825 36.278 38.000 0.172 0.000 1.067 11 I HN 0.194 nan 8.210 nan 0.000 0.413 12 G N 1.112 109.953 108.800 0.069 0.000 2.440 12 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 12 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 12 G C 1.892 176.795 174.900 0.005 0.000 1.154 12 G CA 0.436 45.595 45.100 0.098 0.000 0.767 12 G HN 0.326 nan 8.290 nan 0.000 0.552 13 R N -0.409 119.928 120.500 -0.272 0.000 2.075 13 R HA -0.031 4.309 4.340 0.000 0.000 0.232 13 R C 2.763 179.069 176.300 0.011 0.000 1.126 13 R CA 1.175 57.023 56.100 -0.419 0.000 0.963 13 R CB -0.226 29.721 30.300 -0.588 0.000 0.858 13 R HN 0.279 nan 8.270 nan 0.000 0.435 14 Q N 0.380 120.197 119.800 0.030 0.000 2.119 14 Q HA -0.053 4.287 4.340 0.000 0.000 0.201 14 Q C 2.317 178.221 176.000 -0.160 0.000 0.972 14 Q CA 1.023 56.819 55.803 -0.011 0.000 0.847 14 Q CB -0.571 28.137 28.738 -0.050 0.000 0.903 14 Q HN 0.153 nan 8.270 nan 0.000 0.433 15 V N 1.040 120.903 119.914 -0.085 0.000 2.332 15 V HA -0.247 3.873 4.120 0.000 0.000 0.248 15 V C 2.021 178.116 176.094 0.002 0.000 1.055 15 V CA 1.845 64.091 62.300 -0.091 0.000 1.038 15 V CB -0.741 31.069 31.823 -0.020 0.000 0.651 15 V HN 0.239 nan 8.190 nan 0.000 0.450 16 F N 1.084 121.062 119.950 0.046 0.000 2.095 16 F HA -0.204 4.323 4.527 0.000 0.000 0.298 16 F C 2.669 178.572 175.800 0.171 0.000 1.104 16 F CA 1.858 59.947 58.000 0.149 0.000 1.232 16 F CB -0.247 38.937 39.000 0.308 0.000 0.987 16 F HN -0.065 nan 8.300 nan 0.000 0.475 17 R N 0.357 120.908 120.500 0.086 0.000 2.091 17 R HA -0.184 4.156 4.340 0.000 0.000 0.238 17 R C 2.233 178.522 176.300 -0.018 0.000 1.136 17 R CA 2.130 58.312 56.100 0.138 0.000 0.959 17 R CB -0.688 29.827 30.300 0.359 0.000 0.856 17 R HN 0.407 nan 8.270 nan 0.000 0.437 18 I N 0.696 121.173 120.570 -0.155 0.000 2.163 18 I HA -0.278 3.892 4.170 0.000 0.000 0.240 18 I C 2.335 178.352 176.117 -0.167 0.000 1.081 18 I CA 1.187 62.359 61.300 -0.212 0.000 1.353 18 I CB -0.266 37.483 38.000 -0.419 0.000 1.054 18 I HN 0.113 nan 8.210 nan 0.000 0.407 19 L N -0.088 121.027 121.223 -0.180 0.000 2.012 19 L HA -0.290 4.050 4.340 0.000 0.000 0.210 19 L C 2.762 179.538 176.870 -0.156 0.000 1.073 19 L CA 1.736 56.486 54.840 -0.150 0.000 0.748 19 L CB -0.913 41.082 42.059 -0.107 0.000 0.891 19 L HN 0.346 nan 8.230 nan 0.000 0.431 20 H N 0.069 118.911 119.070 -0.379 0.000 2.352 20 H HA -0.185 4.371 4.556 0.000 0.000 0.299 20 H C 2.455 177.699 175.328 -0.140 0.000 1.097 20 H CA 1.859 57.712 56.048 -0.326 0.000 1.311 20 H CB 0.024 29.426 29.762 -0.599 0.000 1.377 20 H HN 0.374 nan 8.280 nan 0.000 0.504 21 S N -0.096 115.543 115.700 -0.102 0.000 2.423 21 S HA -0.110 4.360 4.470 0.000 0.000 0.231 21 S C 1.945 176.472 174.600 -0.122 0.000 1.014 21 S CA 0.902 59.041 58.200 -0.101 0.000 0.965 21 S CB -0.116 63.073 63.200 -0.018 0.000 0.785 21 S HN 0.492 nan 8.310 nan 0.000 0.495 22 R N 0.636 121.063 120.500 -0.123 0.000 2.310 22 R HA 0.252 4.592 4.340 0.000 0.000 0.202 22 R C 1.484 177.719 176.300 -0.109 0.000 0.933 22 R CA 0.412 56.448 56.100 -0.105 0.000 1.054 22 R CB -0.266 29.973 30.300 -0.101 0.000 0.985 22 R HN 0.602 nan 8.270 nan 0.000 0.489 23 G N 0.952 109.664 108.800 -0.147 0.000 2.143 23 G HA2 -0.244 3.716 3.960 0.000 0.000 0.248 23 G HA3 -0.244 3.716 3.960 0.000 0.000 0.248 23 G C 0.056 174.908 174.900 -0.081 0.000 0.991 23 G CA 0.011 45.035 45.100 -0.127 0.000 0.689 23 G HN 0.148 nan 8.290 nan 0.000 0.522 24 V N 0.919 120.786 119.914 -0.078 0.000 2.408 24 V HA 0.634 4.754 4.120 0.000 0.000 0.267 24 V C 0.800 176.890 176.094 -0.007 0.000 1.047 24 V CA 0.326 62.600 62.300 -0.043 0.000 0.937 24 V CB 0.807 32.598 31.823 -0.053 0.000 0.999 24 V HN 0.780 nan 8.190 nan 0.000 0.472 25 E N 4.663 124.877 120.200 0.023 0.000 2.257 25 E HA 0.464 4.814 4.350 0.000 0.000 0.278 25 E C -0.485 176.179 176.600 0.107 0.000 1.049 25 E CA -0.305 56.141 56.400 0.076 0.000 0.876 25 E CB 1.283 31.023 29.700 0.067 0.000 1.035 25 E HN 0.551 nan 8.360 nan 0.000 0.419 26 V N 2.068 122.095 119.914 0.188 0.000 2.383 26 V HA 0.536 4.656 4.120 0.000 0.000 0.275 26 V C 1.168 177.377 176.094 0.191 0.000 1.036 26 V CA 0.427 62.859 62.300 0.219 0.000 0.889 26 V CB 0.997 33.055 31.823 0.391 0.000 0.985 26 V HN 0.981 nan 8.190 nan 0.000 0.459 27 A N 5.196 128.104 122.820 0.147 0.000 2.197 27 A HA 0.542 4.862 4.320 0.000 0.000 0.210 27 A C 0.243 177.896 177.584 0.116 0.000 1.180 27 A CA 0.300 52.414 52.037 0.129 0.000 0.846 27 A CB 0.300 19.372 19.000 0.121 0.000 0.884 27 A HN 0.633 nan 8.150 nan 0.000 0.487 28 L N -0.067 121.243 121.223 0.145 0.000 2.526 28 L HA 0.603 4.943 4.340 0.000 0.000 0.263 28 L C -2.030 174.902 176.870 0.103 0.000 0.943 28 L CA -0.591 54.309 54.840 0.100 0.000 0.859 28 L CB 2.082 44.234 42.059 0.155 0.000 1.313 28 L HN 0.145 nan 8.230 nan 0.000 0.406 29 I N 3.746 124.259 120.570 -0.094 0.000 2.406 29 I HA 0.425 4.595 4.170 0.000 0.000 0.290 29 I C -0.799 175.213 176.117 -0.174 0.000 0.999 29 I CA -0.457 60.737 61.300 -0.176 0.000 1.124 29 I CB 1.995 39.651 38.000 -0.573 0.000 1.289 29 I HN 0.539 nan 8.210 nan 0.000 0.441 30 N N 4.772 123.441 118.700 -0.052 0.000 2.284 30 N HA 0.456 5.196 4.740 0.000 0.000 0.300 30 N C -1.368 174.162 175.510 0.032 0.000 1.047 30 N CA -0.324 52.688 53.050 -0.062 0.000 0.821 30 N CB 2.073 40.503 38.487 -0.095 0.000 1.337 30 N HN 0.666 nan 8.380 nan 0.000 0.482 31 D N 1.718 122.124 120.400 0.011 0.000 3.455 31 D HA 0.315 4.955 4.640 0.000 0.000 0.320 31 D C -0.324 176.000 176.300 0.039 0.000 1.401 31 D CA -0.247 53.793 54.000 0.066 0.000 0.982 31 D CB 0.605 41.459 40.800 0.090 0.000 1.397 31 D HN 0.411 nan 8.370 nan 0.000 0.607 32 L N 0.437 121.685 121.223 0.040 0.000 2.966 32 L HA 0.225 4.565 4.340 0.000 0.000 0.262 32 L C 0.870 177.744 176.870 0.007 0.000 1.165 32 L CA 0.156 55.011 54.840 0.024 0.000 0.978 32 L CB 1.273 43.351 42.059 0.032 0.000 1.337 32 L HN 0.190 nan 8.230 nan 0.000 0.563 33 T N -0.786 113.771 114.554 0.004 0.000 2.927 33 T HA 0.359 4.709 4.350 0.000 0.000 0.286 33 T C -1.106 173.573 174.700 -0.034 0.000 1.040 33 T CA -0.612 61.483 62.100 -0.008 0.000 1.010 33 T CB 1.607 70.481 68.868 0.010 0.000 1.177 33 T HN 0.208 nan 8.240 nan 0.000 0.546 34 D N 1.174 121.546 120.400 -0.047 0.000 2.383 34 D HA 0.271 4.911 4.640 0.000 0.000 0.248 34 D C 0.866 177.097 176.300 -0.115 0.000 1.170 34 D CA -0.482 53.477 54.000 -0.070 0.000 0.977 34 D CB 0.311 41.075 40.800 -0.059 0.000 1.120 34 D HN 0.343 nan 8.370 nan 0.000 0.481 35 N N -0.370 118.252 118.700 -0.130 0.000 2.331 35 N HA -0.124 4.616 4.740 0.000 0.000 0.180 35 N C 1.371 176.609 175.510 -0.453 0.000 1.019 35 N CA 0.604 53.550 53.050 -0.172 0.000 0.881 35 N CB -0.261 38.212 38.487 -0.024 0.000 0.972 35 N HN 0.573 nan 8.380 nan 0.000 0.435 36 K N 0.561 120.510 120.400 -0.751 0.000 2.063 36 K HA -0.097 4.223 4.320 0.000 0.000 0.208 36 K C 1.364 177.693 176.600 -0.453 0.000 1.048 36 K CA 1.517 57.102 56.287 -1.170 0.000 0.928 36 K CB -0.022 32.080 32.500 -0.664 0.000 0.713 36 K HN 0.062 nan 8.250 nan 0.000 0.442 37 T N 1.711 116.130 114.554 -0.226 0.000 2.812 37 T HA -0.024 4.326 4.350 0.000 0.000 0.264 37 T C 1.828 176.546 174.700 0.030 0.000 1.042 37 T CA 1.046 63.117 62.100 -0.049 0.000 1.140 37 T CB -0.086 68.766 68.868 -0.027 0.000 0.870 37 T HN 0.145 nan 8.240 nan 0.000 0.445 38 L N 0.965 122.182 121.223 -0.010 0.000 2.042 38 L HA -0.127 4.213 4.340 0.000 0.000 0.210 38 L C 3.085 180.015 176.870 0.099 0.000 1.076 38 L CA 1.367 56.259 54.840 0.087 0.000 0.749 38 L CB -0.748 41.268 42.059 -0.072 0.000 0.893 38 L HN 0.249 nan 8.230 nan 0.000 0.432 39 A N -0.594 122.212 122.820 -0.023 0.000 1.902 39 A HA -0.298 4.022 4.320 0.000 0.000 0.217 39 A C 2.116 179.739 177.584 0.066 0.000 1.181 39 A CA 2.002 54.047 52.037 0.012 0.000 0.623 39 A CB -0.842 18.188 19.000 0.050 0.000 0.818 39 A HN 0.521 nan 8.150 nan 0.000 0.443 40 H N -0.222 118.854 119.070 0.009 0.000 2.353 40 H HA 0.024 4.580 4.556 0.000 0.000 0.300 40 H C 1.736 177.145 175.328 0.135 0.000 1.090 40 H CA 1.893 57.999 56.048 0.098 0.000 1.327 40 H CB -0.219 29.598 29.762 0.091 0.000 1.383 40 H HN 0.365 nan 8.280 nan 0.000 0.508 41 L N -0.570 120.718 121.223 0.108 0.000 2.093 41 L HA -0.123 4.217 4.340 0.000 0.000 0.208 41 L C 2.358 179.240 176.870 0.020 0.000 1.085 41 L CA 0.755 55.634 54.840 0.065 0.000 0.755 41 L CB -0.348 41.770 42.059 0.098 0.000 0.904 41 L HN 0.304 nan 8.230 nan 0.000 0.435 42 L N 0.250 121.495 121.223 0.037 0.000 2.027 42 L HA -0.214 4.126 4.340 0.000 0.000 0.206 42 L C 2.554 179.423 176.870 -0.002 0.000 1.074 42 L CA 1.822 56.667 54.840 0.009 0.000 0.745 42 L CB -0.557 41.510 42.059 0.012 0.000 0.898 42 L HN 0.122 nan 8.230 nan 0.000 0.433 43 K N -1.562 118.777 120.400 -0.102 0.000 2.026 43 K HA -0.167 4.153 4.320 0.000 0.000 0.208 43 K C -0.393 176.021 176.600 -0.310 0.000 1.048 43 K CA 1.163 57.309 56.287 -0.234 0.000 0.929 43 K CB -0.075 32.161 32.500 -0.441 0.000 0.713 43 K HN 0.267 nan 8.250 nan 0.000 0.439 44 Y N 0.612 120.874 120.300 -0.063 0.000 2.328 44 Y HA 0.287 4.837 4.550 0.000 0.000 0.336 44 Y C -0.785 175.117 175.900 0.004 0.000 0.960 44 Y CA -1.474 56.596 58.100 -0.049 0.000 1.134 44 Y CB 1.567 39.916 38.460 -0.185 0.000 1.166 44 Y HN -0.019 nan 8.280 nan 0.000 0.464 45 D N 1.322 121.865 120.400 0.239 0.000 2.629 45 D HA 0.210 4.850 4.640 0.000 0.000 0.250 45 D C 0.098 176.501 176.300 0.173 0.000 1.126 45 D CA -0.165 53.944 54.000 0.183 0.000 0.852 45 D CB 2.073 42.999 40.800 0.210 0.000 1.335 45 D HN 0.512 nan 8.370 nan 0.000 0.518 46 S N 2.884 118.647 115.700 0.105 0.000 2.447 46 S HA -0.065 4.405 4.470 0.000 0.000 0.233 46 S C 1.754 176.322 174.600 -0.052 0.000 1.006 46 S CA 0.417 58.670 58.200 0.089 0.000 0.957 46 S CB 0.260 63.495 63.200 0.060 0.000 0.773 46 S HN 0.578 nan 8.310 nan 0.000 0.507 47 I N -0.880 119.528 120.570 -0.269 0.000 2.900 47 I HA 0.111 4.281 4.170 0.000 0.000 0.251 47 I C 1.292 176.829 176.117 -0.966 0.000 1.102 47 I CA 1.019 61.917 61.300 -0.671 0.000 1.457 47 I CB -1.324 36.106 38.000 -0.948 0.000 1.285 47 I HN 0.232 nan 8.210 nan 0.000 0.459 48 Y N 0.351 120.476 120.300 -0.292 0.000 2.466 48 Y HA 0.187 4.737 4.550 0.000 0.000 0.272 48 Y C 0.872 176.671 175.900 -0.169 0.000 1.169 48 Y CA -0.472 57.440 58.100 -0.314 0.000 1.285 48 Y CB -0.846 37.477 38.460 -0.228 0.000 1.078 48 Y HN 0.284 nan 8.280 nan 0.000 0.523 49 H N -1.723 117.386 119.070 0.064 0.000 1.452 49 H HA -0.247 4.309 4.556 0.000 0.000 0.090 49 H C 0.371 175.766 175.328 0.112 0.000 2.193 49 H CA -0.311 55.783 56.048 0.076 0.000 1.901 49 H CB -0.510 29.271 29.762 0.031 0.000 2.257 49 H HN 0.092 nan 8.280 nan 0.000 0.961 50 R N 1.413 122.061 120.500 0.247 0.000 2.538 50 R HA 0.087 4.427 4.340 0.000 0.000 0.282 50 R C -0.843 175.535 176.300 0.129 0.000 1.009 50 R CA 0.020 56.208 56.100 0.146 0.000 1.063 50 R CB -0.255 30.107 30.300 0.103 0.000 0.945 50 R HN 0.358 nan 8.270 nan 0.000 0.414 51 F N 7.565 127.519 119.950 0.007 0.000 2.612 51 F HA 0.147 4.674 4.527 0.000 0.000 0.389 51 F C -1.504 174.324 175.800 0.047 0.000 1.055 51 F CA -1.710 56.318 58.000 0.046 0.000 1.232 51 F CB 0.605 39.627 39.000 0.037 0.000 1.044 51 F HN 0.575 nan 8.300 nan 0.000 0.560 52 P HA 0.301 nan 4.420 nan 0.000 0.220 52 P C -0.126 176.922 177.300 -0.420 0.000 1.806 52 P CA 0.362 63.208 63.100 -0.423 0.000 0.976 52 P CB -0.067 31.432 31.700 -0.335 0.000 1.952 53 G N 0.731 109.449 108.800 -0.136 0.000 2.336 53 G HA2 0.178 4.138 3.960 0.000 0.000 0.286 53 G HA3 0.178 4.138 3.960 0.000 0.000 0.286 53 G C -1.783 173.336 174.900 0.365 0.000 1.269 53 G CA -0.571 44.629 45.100 0.166 0.000 0.873 53 G HN 0.052 nan 8.290 nan 0.000 0.494 54 E N -0.333 120.080 120.200 0.356 0.000 2.204 54 E HA 0.634 4.984 4.350 0.000 0.000 0.276 54 E C -0.749 175.963 176.600 0.187 0.000 0.974 54 E CA -0.575 55.963 56.400 0.231 0.000 0.815 54 E CB 2.226 32.020 29.700 0.157 0.000 1.119 54 E HN 0.436 nan 8.360 nan 0.000 0.393 55 V N 1.076 121.054 119.914 0.105 0.000 2.577 55 V HA 0.789 4.909 4.120 0.000 0.000 0.303 55 V C -0.229 175.936 176.094 0.119 0.000 1.042 55 V CA -0.690 61.634 62.300 0.040 0.000 0.872 55 V CB 1.526 33.305 31.823 -0.074 0.000 0.998 55 V HN 0.827 nan 8.190 nan 0.000 0.423 56 A N 4.237 127.165 122.820 0.181 0.000 2.524 56 A HA 1.104 5.424 4.320 0.000 0.000 0.286 56 A C -1.516 176.305 177.584 0.394 0.000 1.203 56 A CA -0.638 51.536 52.037 0.228 0.000 0.736 56 A CB 2.303 21.359 19.000 0.093 0.000 1.322 56 A HN 1.648 nan 8.150 nan 0.000 0.424 57 Y N -1.315 119.142 120.300 0.261 0.000 2.677 57 Y HA 0.705 5.255 4.550 0.000 0.000 0.334 57 Y C -1.189 174.881 175.900 0.284 0.000 1.196 57 Y CA -0.826 57.427 58.100 0.255 0.000 1.059 57 Y CB 0.815 39.331 38.460 0.094 0.000 1.315 57 Y HN 0.876 nan 8.280 nan 0.000 0.455 58 D N -1.108 119.491 120.400 0.332 0.000 2.837 58 D HA 0.263 4.903 4.640 0.000 0.000 0.294 58 D C -0.223 176.237 176.300 0.268 0.000 1.158 58 D CA -0.430 53.703 54.000 0.222 0.000 1.073 58 D CB 0.357 41.289 40.800 0.220 0.000 1.419 58 D HN 0.427 nan 8.370 nan 0.000 0.584 59 D N -1.122 119.380 120.400 0.170 0.000 2.263 59 D HA -0.075 4.565 4.640 0.000 0.000 0.208 59 D C 1.236 177.537 176.300 0.001 0.000 0.971 59 D CA 1.351 55.407 54.000 0.093 0.000 0.867 59 D CB 0.160 40.995 40.800 0.058 0.000 0.929 59 D HN 0.300 nan 8.370 nan 0.000 0.492 60 Q N -1.548 118.240 119.800 -0.020 0.000 2.378 60 Q HA 0.178 4.518 4.340 0.000 0.000 0.229 60 Q C -0.486 175.155 176.000 -0.598 0.000 0.882 60 Q CA 0.333 55.958 55.803 -0.297 0.000 0.936 60 Q CB 0.721 29.270 28.738 -0.315 0.000 1.092 60 Q HN 0.255 nan 8.270 nan 0.000 0.535 61 Y N -1.075 119.143 120.300 -0.138 0.000 2.553 61 Y HA 0.504 5.054 4.550 0.000 0.000 0.347 61 Y C -0.861 174.827 175.900 -0.354 0.000 1.019 61 Y CA -1.385 56.506 58.100 -0.349 0.000 1.032 61 Y CB 1.244 39.293 38.460 -0.686 0.000 1.284 61 Y HN -0.155 nan 8.280 nan 0.000 0.466 62 L N 2.133 123.216 121.223 -0.233 0.000 2.357 62 L HA 0.398 4.738 4.340 0.000 0.000 0.273 62 L C -1.279 175.366 176.870 -0.374 0.000 1.080 62 L CA -0.702 54.012 54.840 -0.209 0.000 0.803 62 L CB 0.357 42.258 42.059 -0.263 0.000 1.174 62 L HN 0.474 nan 8.230 nan 0.000 0.443 63 Y N 2.379 122.699 120.300 0.033 0.000 2.338 63 Y HA 0.546 5.096 4.550 0.000 0.000 0.328 63 Y C -0.432 175.472 175.900 0.006 0.000 0.965 63 Y CA -0.883 57.231 58.100 0.024 0.000 1.208 63 Y CB 1.537 40.006 38.460 0.015 0.000 1.132 63 Y HN 0.127 nan 8.280 nan 0.000 0.469 64 V N 3.529 123.517 119.914 0.123 0.000 2.378 64 V HA 0.225 4.345 4.120 0.000 0.000 0.288 64 V C -0.356 175.867 176.094 0.215 0.000 1.016 64 V CA -1.123 61.215 62.300 0.063 0.000 0.840 64 V CB 1.306 33.088 31.823 -0.067 0.000 0.994 64 V HN 0.833 nan 8.190 nan 0.000 0.431 65 D N 4.393 124.951 120.400 0.264 0.000 2.701 65 D HA -0.211 4.429 4.640 0.000 0.000 0.235 65 D C 1.386 177.817 176.300 0.218 0.000 1.155 65 D CA 1.718 55.889 54.000 0.285 0.000 0.649 65 D CB -1.042 40.005 40.800 0.411 0.000 1.050 65 D HN 1.407 nan 8.370 nan 0.000 0.425 66 G N -0.727 108.187 108.800 0.190 0.000 2.179 66 G HA2 -0.378 3.582 3.960 0.000 0.000 0.260 66 G HA3 -0.378 3.582 3.960 0.000 0.000 0.260 66 G C 0.271 175.287 174.900 0.194 0.000 0.977 66 G CA 0.703 45.896 45.100 0.155 0.000 0.641 66 G HN 0.484 nan 8.290 nan 0.000 0.533 67 K N 0.995 121.527 120.400 0.220 0.000 2.227 67 K HA 0.647 4.967 4.320 0.000 0.000 0.280 67 K C 0.513 177.205 176.600 0.153 0.000 1.041 67 K CA 0.128 56.528 56.287 0.189 0.000 0.905 67 K CB 1.632 34.266 32.500 0.224 0.000 1.068 67 K HN 0.458 nan 8.250 nan 0.000 0.470 68 A N 4.611 127.478 122.820 0.079 0.000 2.409 68 A HA 0.334 4.654 4.320 0.000 0.000 0.267 68 A C -0.153 177.416 177.584 -0.025 0.000 1.127 68 A CA -0.266 51.682 52.037 -0.149 0.000 0.795 68 A CB -0.208 18.593 19.000 -0.332 0.000 1.061 68 A HN 0.741 nan 8.150 nan 0.000 0.502 69 I N 2.394 122.945 120.570 -0.031 0.000 2.447 69 I HA 0.303 4.473 4.170 0.000 0.000 0.287 69 I C 0.294 176.432 176.117 0.034 0.000 1.023 69 I CA -0.876 60.440 61.300 0.028 0.000 1.083 69 I CB 1.756 39.719 38.000 -0.062 0.000 1.245 69 I HN 0.757 nan 8.210 nan 0.000 0.434 70 R N 4.714 125.234 120.500 0.034 0.000 2.585 70 R HA 0.418 4.758 4.340 0.000 0.000 0.275 70 R C -0.693 175.447 176.300 -0.267 0.000 1.018 70 R CA 0.354 56.303 56.100 -0.251 0.000 1.072 70 R CB 0.461 30.641 30.300 -0.200 0.000 0.953 70 R HN 0.762 nan 8.270 nan 0.000 0.419 71 A N 3.463 126.076 122.820 -0.344 0.000 2.402 71 A HA 0.561 4.881 4.320 0.000 0.000 0.291 71 A C -0.871 176.557 177.584 -0.259 0.000 1.051 71 A CA -0.341 51.519 52.037 -0.295 0.000 0.716 71 A CB 1.320 20.143 19.000 -0.295 0.000 1.223 71 A HN 0.846 nan 8.150 nan 0.000 0.425 72 T N -1.450 112.967 114.554 -0.228 0.000 2.887 72 T HA 0.815 5.165 4.350 0.000 0.000 0.292 72 T C -0.277 174.338 174.700 -0.141 0.000 1.087 72 T CA -0.164 61.821 62.100 -0.191 0.000 1.009 72 T CB 1.985 70.720 68.868 -0.223 0.000 1.203 72 T HN 1.842 nan 8.240 nan 0.000 0.518 73 A N 1.299 124.053 122.820 -0.109 0.000 3.159 73 A HA 0.634 4.954 4.320 0.000 0.000 0.330 73 A C -0.535 177.015 177.584 -0.057 0.000 1.032 73 A CA -0.584 51.413 52.037 -0.066 0.000 0.841 73 A CB 0.022 18.992 19.000 -0.050 0.000 1.093 73 A HN 0.758 nan 8.150 nan 0.000 0.478 74 V N 1.638 121.512 119.914 -0.067 0.000 2.328 74 V HA 0.471 4.591 4.120 0.000 0.000 0.278 74 V C 1.346 177.436 176.094 -0.007 0.000 1.021 74 V CA 0.253 62.515 62.300 -0.062 0.000 0.838 74 V CB 0.717 32.465 31.823 -0.125 0.000 0.999 74 V HN 0.787 nan 8.190 nan 0.000 0.447 75 K N 2.801 123.213 120.400 0.020 0.000 2.155 75 K HA -0.053 4.267 4.320 0.000 0.000 0.203 75 K C 0.782 177.455 176.600 0.123 0.000 1.052 75 K CA 1.322 57.659 56.287 0.083 0.000 0.948 75 K CB -0.036 32.503 32.500 0.065 0.000 0.728 75 K HN 0.698 nan 8.250 nan 0.000 0.448 76 D N -0.112 120.308 120.400 0.033 0.000 2.359 76 D HA 0.192 4.832 4.640 0.000 0.000 0.230 76 D C -1.884 174.347 176.300 -0.116 0.000 1.118 76 D CA -2.658 51.329 54.000 -0.021 0.000 0.844 76 D CB 1.854 42.635 40.800 -0.032 0.000 1.059 76 D HN -0.020 nan 8.370 nan 0.000 0.493 77 P HA -0.162 nan 4.420 nan 0.000 0.219 77 P C 1.142 178.318 177.300 -0.206 0.000 1.146 77 P CA 1.339 64.256 63.100 -0.305 0.000 0.808 77 P CB 0.087 31.302 31.700 -0.809 0.000 0.779 78 K N 0.741 121.023 120.400 -0.197 0.000 2.280 78 K HA -0.155 4.165 4.320 0.000 0.000 0.202 78 K C 1.754 178.304 176.600 -0.084 0.000 1.047 78 K CA 1.496 57.717 56.287 -0.111 0.000 0.942 78 K CB -1.347 31.096 32.500 -0.095 0.000 0.739 78 K HN 0.402 nan 8.250 nan 0.000 0.457 79 E N -0.693 119.442 120.200 -0.109 0.000 2.474 79 E HA 0.223 4.573 4.350 0.000 0.000 0.195 79 E C -0.351 176.137 176.600 -0.186 0.000 1.039 79 E CA -0.444 55.887 56.400 -0.116 0.000 0.881 79 E CB 0.154 29.797 29.700 -0.094 0.000 0.970 79 E HN 0.572 nan 8.360 nan 0.000 0.486 80 I N 3.932 124.335 120.570 -0.277 0.000 2.533 80 I HA 0.041 4.211 4.170 0.000 0.000 0.284 80 I C -1.845 173.926 176.117 -0.576 0.000 1.109 80 I CA -1.702 59.269 61.300 -0.547 0.000 1.412 80 I CB 0.490 37.936 38.000 -0.923 0.000 1.396 80 I HN -0.194 nan 8.210 nan 0.000 0.543 81 P HA 0.019 nan 4.420 nan 0.000 0.220 81 P C 0.290 177.494 177.300 -0.160 0.000 1.806 81 P CA -0.055 62.901 63.100 -0.240 0.000 0.976 81 P CB -0.257 31.336 31.700 -0.177 0.000 1.952 82 W N 1.603 122.903 121.300 0.001 0.000 2.381 82 W HA -0.116 4.544 4.660 0.000 0.000 0.301 82 W C 2.514 179.033 176.519 0.000 0.000 1.205 82 W CA 0.709 58.054 57.345 0.001 0.000 1.285 82 W CB -0.972 28.496 29.460 0.013 0.000 1.133 82 W HN 0.179 nan 8.180 nan 0.000 0.521 83 A N 1.122 124.084 122.820 0.236 0.000 1.883 83 A HA -0.267 4.053 4.320 0.000 0.000 0.217 83 A C 1.862 179.501 177.584 0.092 0.000 1.186 83 A CA 2.941 55.059 52.037 0.134 0.000 0.624 83 A CB -1.444 17.611 19.000 0.092 0.000 0.822 83 A HN 0.358 nan 8.150 nan 0.000 0.444 84 E N -0.668 119.570 120.200 0.063 0.000 2.153 84 E HA 0.109 4.459 4.350 0.000 0.000 0.194 84 E C 1.965 178.599 176.600 0.056 0.000 0.988 84 E CA 1.696 58.121 56.400 0.040 0.000 0.811 84 E CB -0.904 28.800 29.700 0.007 0.000 0.746 84 E HN 1.094 nan 8.360 nan 0.000 0.466 85 A N -0.898 121.970 122.820 0.081 0.000 2.251 85 A HA 0.491 4.811 4.320 0.000 0.000 0.209 85 A C 2.208 179.858 177.584 0.109 0.000 1.187 85 A CA 1.114 53.210 52.037 0.098 0.000 0.823 85 A CB -0.526 18.544 19.000 0.117 0.000 0.846 85 A HN 1.527 nan 8.150 nan 0.000 0.486 86 G N -0.935 107.926 108.800 0.102 0.000 2.179 86 G HA2 -0.202 3.758 3.960 0.000 0.000 0.257 86 G HA3 -0.202 3.758 3.960 0.000 0.000 0.257 86 G C 0.139 175.087 174.900 0.081 0.000 1.010 86 G CA 0.283 45.432 45.100 0.081 0.000 0.736 86 G HN 0.745 nan 8.290 nan 0.000 0.513 87 V N 0.407 120.394 119.914 0.121 0.000 2.455 87 V HA 0.542 4.662 4.120 0.000 0.000 0.273 87 V C 1.606 177.690 176.094 -0.017 0.000 1.045 87 V CA 0.971 63.311 62.300 0.066 0.000 0.976 87 V CB 1.197 33.112 31.823 0.153 0.000 0.993 87 V HN 0.501 nan 8.190 nan 0.000 0.475 88 G N 4.087 112.853 108.800 -0.056 0.000 2.709 88 G HA2 0.192 4.152 3.960 0.000 0.000 0.208 88 G HA3 0.192 4.152 3.960 0.000 0.000 0.208 88 G C 0.241 175.060 174.900 -0.135 0.000 1.129 88 G CA 0.210 45.264 45.100 -0.075 0.000 0.793 88 G HN 0.508 nan 8.290 nan 0.000 0.524 89 V N 1.502 121.312 119.914 -0.173 0.000 2.444 89 V HA 0.463 4.583 4.120 0.000 0.000 0.294 89 V C -0.675 175.216 176.094 -0.338 0.000 1.022 89 V CA -0.756 61.424 62.300 -0.200 0.000 0.850 89 V CB 1.907 33.656 31.823 -0.124 0.000 0.992 89 V HN -0.069 nan 8.190 nan 0.000 0.426 90 V N 6.398 126.040 119.914 -0.454 0.000 2.398 90 V HA 0.464 4.584 4.120 0.000 0.000 0.286 90 V C 0.016 175.892 176.094 -0.364 0.000 1.026 90 V CA -0.446 61.461 62.300 -0.655 0.000 0.868 90 V CB 1.795 32.935 31.823 -1.138 0.000 0.982 90 V HN 0.695 nan 8.190 nan 0.000 0.443 91 I N 4.180 124.603 120.570 -0.245 0.000 2.322 91 I HA 0.248 4.418 4.170 0.000 0.000 0.292 91 I C 0.286 176.379 176.117 -0.040 0.000 1.060 91 I CA -0.093 61.151 61.300 -0.093 0.000 1.309 91 I CB 0.927 38.916 38.000 -0.019 0.000 1.415 91 I HN 0.567 nan 8.210 nan 0.000 0.492 92 E N 5.566 125.775 120.200 0.015 0.000 1.986 92 E HA 0.200 4.550 4.350 0.000 0.000 0.264 92 E C -0.089 176.616 176.600 0.175 0.000 1.023 92 E CA -0.402 56.082 56.400 0.140 0.000 0.834 92 E CB 0.448 30.276 29.700 0.213 0.000 1.111 92 E HN 0.522 nan 8.360 nan 0.000 0.417 93 S N 1.211 117.021 115.700 0.184 0.000 2.741 93 S HA 0.033 4.503 4.470 0.000 0.000 0.247 93 S C 1.141 175.833 174.600 0.153 0.000 1.050 93 S CA 0.047 58.344 58.200 0.162 0.000 1.025 93 S CB -0.075 63.217 63.200 0.154 0.000 0.897 93 S HN 0.435 nan 8.310 nan 0.000 0.508 94 T N -1.833 112.824 114.554 0.170 0.000 2.985 94 T HA 0.348 4.698 4.350 0.000 0.000 0.266 94 T C 1.903 176.609 174.700 0.010 0.000 1.076 94 T CA 1.178 63.338 62.100 0.099 0.000 1.135 94 T CB -0.686 68.237 68.868 0.091 0.000 0.890 94 T HN 1.281 nan 8.240 nan 0.000 0.480 95 G N 0.510 109.317 108.800 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 0.928 175.764 174.900 -0.106 0.000 0.982 95 G CA 0.596 45.680 45.100 -0.026 0.000 0.632 95 G HN 1.526 nan 8.290 nan 0.000 0.529 96 V N -3.481 116.274 119.914 -0.265 0.000 3.528 96 V HA 0.695 4.815 4.120 0.000 0.000 0.294 96 V C 0.832 176.604 176.094 -0.537 0.000 1.404 96 V CA 0.430 62.453 62.300 -0.461 0.000 1.065 96 V CB -0.277 31.160 31.823 -0.644 0.000 0.904 96 V HN 0.344 nan 8.190 nan 0.000 0.435 97 F N 1.855 121.845 119.950 0.067 0.000 2.761 97 F HA 0.417 4.944 4.527 0.000 0.000 0.367 97 F C 1.673 177.517 175.800 0.073 0.000 1.386 97 F CA -0.122 57.919 58.000 0.068 0.000 1.177 97 F CB 0.139 39.194 39.000 0.091 0.000 1.092 97 F HN 0.169 nan 8.300 nan 0.000 0.517 98 T N -4.642 110.011 114.554 0.164 0.000 3.081 98 T HA 0.134 4.484 4.350 0.000 0.000 0.255 98 T C 0.607 175.372 174.700 0.108 0.000 1.113 98 T CA 0.671 62.846 62.100 0.124 0.000 1.082 98 T CB -0.820 68.092 68.868 0.073 0.000 0.939 98 T HN 0.316 nan 8.240 nan 0.000 0.506 99 D N 0.686 121.154 120.400 0.114 0.000 2.343 99 D HA 0.681 5.321 4.640 0.000 0.000 0.255 99 D C 1.470 177.831 176.300 0.101 0.000 1.187 99 D CA 0.033 54.089 54.000 0.093 0.000 0.875 99 D CB 0.535 41.386 40.800 0.084 0.000 1.136 99 D HN 0.386 nan 8.370 nan 0.000 0.469 100 A N 1.139 124.007 122.820 0.080 0.000 1.978 100 A HA 0.081 4.401 4.320 0.000 0.000 0.220 100 A C 2.162 179.783 177.584 0.061 0.000 1.170 100 A CA 2.525 54.607 52.037 0.075 0.000 0.636 100 A CB -0.956 18.082 19.000 0.064 0.000 0.810 100 A HN 0.916 nan 8.150 nan 0.000 0.448 101 D N -0.261 120.171 120.400 0.054 0.000 2.218 101 D HA -0.120 4.520 4.640 0.000 0.000 0.204 101 D C 2.022 178.337 176.300 0.025 0.000 0.976 101 D CA 1.627 55.650 54.000 0.038 0.000 0.853 101 D CB -0.408 40.414 40.800 0.037 0.000 0.939 101 D HN 0.688 nan 8.370 nan 0.000 0.481 102 K N -0.713 119.716 120.400 0.048 0.000 2.202 102 K HA 0.352 4.672 4.320 0.000 0.000 0.201 102 K C 2.697 179.241 176.600 -0.093 0.000 1.051 102 K CA 0.629 56.925 56.287 0.015 0.000 0.977 102 K CB 0.322 32.934 32.500 0.187 0.000 0.792 102 K HN 0.269 nan 8.250 nan 0.000 0.469 103 A N 2.119 124.949 122.820 0.018 0.000 2.015 103 A HA -0.151 4.170 4.320 0.000 0.000 0.219 103 A C 2.269 179.852 177.584 -0.001 0.000 1.163 103 A CA 1.994 54.052 52.037 0.035 0.000 0.646 103 A CB -0.658 18.439 19.000 0.162 0.000 0.806 103 A HN 0.309 nan 8.150 nan 0.000 0.448 104 K N -0.372 120.028 120.400 -0.001 0.000 2.360 104 K HA 0.233 4.553 4.320 0.000 0.000 0.201 104 K C 2.150 178.729 176.600 -0.035 0.000 1.046 104 K CA 1.645 57.939 56.287 0.012 0.000 0.945 104 K CB -1.349 31.165 32.500 0.022 0.000 0.750 104 K HN 0.904 nan 8.250 nan 0.000 0.464 105 A N 1.059 123.794 122.820 -0.142 0.000 1.986 105 A HA -0.258 4.062 4.320 0.000 0.000 0.220 105 A C 2.168 179.694 177.584 -0.097 0.000 1.171 105 A CA 1.692 53.622 52.037 -0.178 0.000 0.640 105 A CB -0.757 18.047 19.000 -0.328 0.000 0.811 105 A HN 0.760 nan 8.150 nan 0.000 0.451 106 H N -0.122 118.981 119.070 0.055 0.000 2.387 106 H HA -0.064 4.492 4.556 0.000 0.000 0.299 106 H C 2.007 177.383 175.328 0.080 0.000 1.090 106 H CA 1.604 57.737 56.048 0.143 0.000 1.332 106 H CB -0.418 29.341 29.762 -0.005 0.000 1.386 106 H HN 0.483 nan 8.280 nan 0.000 0.516 107 L N 0.475 121.776 121.223 0.130 0.000 2.141 107 L HA -0.123 4.217 4.340 0.000 0.000 0.209 107 L C 2.217 179.125 176.870 0.063 0.000 1.094 107 L CA 1.002 55.881 54.840 0.065 0.000 0.763 107 L CB -0.357 41.721 42.059 0.033 0.000 0.908 107 L HN 0.237 nan 8.230 nan 0.000 0.437 108 E N 0.300 120.536 120.200 0.060 0.000 2.204 108 E HA -0.123 4.227 4.350 0.000 0.000 0.194 108 E C 1.985 178.629 176.600 0.074 0.000 0.989 108 E CA 0.871 57.298 56.400 0.044 0.000 0.824 108 E CB -0.137 29.571 29.700 0.014 0.000 0.756 108 E HN 0.523 nan 8.360 nan 0.000 0.477 109 G N -0.501 108.389 108.800 0.150 0.000 3.088 109 G HA2 0.215 4.175 3.960 0.000 0.000 0.212 109 G HA3 0.215 4.175 3.960 0.000 0.000 0.212 109 G C 0.954 175.985 174.900 0.219 0.000 1.173 109 G CA 0.230 45.450 45.100 0.201 0.000 0.779 109 G HN 0.375 nan 8.290 nan 0.000 0.540 110 G N -1.281 107.608 108.800 0.148 0.000 2.201 110 G HA2 0.125 4.085 3.960 0.000 0.000 0.212 110 G HA3 0.125 4.085 3.960 0.000 0.000 0.212 110 G C 0.644 175.583 174.900 0.065 0.000 0.994 110 G CA 0.129 45.289 45.100 0.099 0.000 0.644 110 G HN 1.275 nan 8.290 nan 0.000 0.508 111 A N 0.133 122.981 122.820 0.047 0.000 2.466 111 A HA 0.629 4.949 4.320 0.000 0.000 0.238 111 A C 1.374 178.926 177.584 -0.054 0.000 1.074 111 A CA 1.059 53.047 52.037 -0.081 0.000 0.774 111 A CB 0.416 19.254 19.000 -0.270 0.000 1.015 111 A HN 0.177 nan 8.150 nan 0.000 0.498 112 K N 0.260 120.620 120.400 -0.067 0.000 2.335 112 K HA 0.148 4.468 4.320 0.000 0.000 0.195 112 K C -0.172 176.418 176.600 -0.018 0.000 1.058 112 K CA 0.847 57.101 56.287 -0.056 0.000 0.988 112 K CB 0.280 32.757 32.500 -0.038 0.000 0.880 112 K HN 0.586 nan 8.250 nan 0.000 0.513 113 K N 1.130 121.517 120.400 -0.022 0.000 2.464 113 K HA 0.427 4.747 4.320 0.000 0.000 0.253 113 K C -0.907 175.662 176.600 -0.052 0.000 0.933 113 K CA -0.718 55.585 56.287 0.027 0.000 0.801 113 K CB 2.937 35.462 32.500 0.042 0.000 1.271 113 K HN -0.288 nan 8.250 nan 0.000 0.430 114 V N 3.456 123.368 119.914 -0.004 0.000 2.531 114 V HA 0.489 4.609 4.120 0.000 0.000 0.301 114 V C -0.207 175.880 176.094 -0.011 0.000 1.034 114 V CA -0.846 61.431 62.300 -0.039 0.000 0.865 114 V CB 1.795 33.648 31.823 0.049 0.000 0.995 114 V HN 0.613 nan 8.190 nan 0.000 0.424 115 I N 5.640 126.182 120.570 -0.046 0.000 2.330 115 I HA 0.422 4.592 4.170 0.000 0.000 0.286 115 I C -0.264 175.866 176.117 0.020 0.000 1.025 115 I CA -0.241 61.044 61.300 -0.025 0.000 1.197 115 I CB 1.247 39.206 38.000 -0.068 0.000 1.358 115 I HN 0.453 nan 8.210 nan 0.000 0.467 116 I N 5.628 126.234 120.570 0.060 0.000 2.396 116 I HA 0.051 4.221 4.170 0.000 0.000 0.289 116 I C 1.115 177.305 176.117 0.122 0.000 1.056 116 I CA -0.059 61.303 61.300 0.103 0.000 1.365 116 I CB 1.092 39.158 38.000 0.110 0.000 1.407 116 I HN 0.593 nan 8.210 nan 0.000 0.509 117 T N 3.285 117.934 114.554 0.158 0.000 3.419 117 T HA 0.681 5.031 4.350 0.000 0.000 0.228 117 T C -0.047 174.799 174.700 0.243 0.000 0.939 117 T CA -0.440 61.822 62.100 0.270 0.000 0.992 117 T CB -0.321 68.722 68.868 0.291 0.000 1.186 117 T HN 0.743 nan 8.240 nan 0.000 0.612 118 A N 1.260 124.187 122.820 0.178 0.000 2.549 118 A HA 0.686 5.006 4.320 0.000 0.000 0.291 118 A C -3.245 174.385 177.584 0.076 0.000 1.034 118 A CA -1.604 50.479 52.037 0.076 0.000 0.655 118 A CB 0.215 19.244 19.000 0.048 0.000 1.299 118 A HN 0.238 nan 8.150 nan 0.000 0.427 119 P HA 0.411 nan 4.420 nan 0.000 0.265 119 P C -0.201 177.124 177.300 0.043 0.000 1.193 119 P CA 0.726 63.849 63.100 0.038 0.000 0.765 119 P CB 0.861 32.571 31.700 0.018 0.000 0.823 120 A N 1.814 124.660 122.820 0.044 0.000 2.387 120 A HA 0.871 5.191 4.320 0.000 0.000 0.298 120 A C -0.524 177.083 177.584 0.038 0.000 1.165 120 A CA -0.548 51.519 52.037 0.049 0.000 0.814 120 A CB 1.094 20.128 19.000 0.057 0.000 1.357 120 A HN 0.432 nan 8.150 nan 0.000 0.443 121 K N -0.631 119.794 120.400 0.042 0.000 2.397 121 K HA 0.624 4.944 4.320 0.000 0.000 0.253 121 K C 0.789 177.412 176.600 0.039 0.000 0.932 121 K CA -0.048 56.260 56.287 0.035 0.000 0.795 121 K CB 0.888 33.408 32.500 0.033 0.000 1.159 121 K HN 2.699 nan 8.250 nan 0.000 0.424 122 G N 0.878 109.697 108.800 0.032 0.000 2.179 122 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 122 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 122 G C 0.355 175.277 174.900 0.035 0.000 0.977 122 G CA 0.467 45.587 45.100 0.033 0.000 0.641 122 G HN 1.329 nan 8.290 nan 0.000 0.533 123 E N 0.987 121.206 120.200 0.032 0.000 2.422 123 E HA 0.137 4.487 4.350 0.000 0.000 0.260 123 E C 0.498 177.101 176.600 0.006 0.000 1.108 123 E CA 0.426 56.842 56.400 0.027 0.000 0.943 123 E CB 0.518 30.232 29.700 0.022 0.000 0.961 123 E HN 0.178 nan 8.360 nan 0.000 0.443 124 D N 1.180 121.580 120.400 -0.000 0.000 2.123 124 D HA 0.109 4.749 4.640 0.000 0.000 0.200 124 D C 0.677 176.866 176.300 -0.186 0.000 0.976 124 D CA 1.055 55.036 54.000 -0.031 0.000 0.831 124 D CB 0.231 41.046 40.800 0.025 0.000 0.974 124 D HN 0.464 nan 8.370 nan 0.000 0.469 125 I N -0.941 119.495 120.570 -0.224 0.000 2.908 125 I HA 0.122 4.292 4.170 0.000 0.000 0.300 125 I C -1.405 174.645 176.117 -0.112 0.000 1.385 125 I CA -0.336 60.804 61.300 -0.268 0.000 1.004 125 I CB 2.484 40.121 38.000 -0.606 0.000 1.309 125 I HN -0.336 nan 8.210 nan 0.000 0.449 126 T N 6.818 121.332 114.554 -0.067 0.000 2.779 126 T HA 0.618 4.968 4.350 0.000 0.000 0.280 126 T C -0.505 174.191 174.700 -0.006 0.000 0.987 126 T CA -0.200 61.890 62.100 -0.017 0.000 0.966 126 T CB 0.778 69.648 68.868 0.004 0.000 0.933 126 T HN 0.250 nan 8.240 nan 0.000 0.442 127 I N 2.992 123.566 120.570 0.006 0.000 2.433 127 I HA 0.470 4.640 4.170 0.000 0.000 0.292 127 I C -0.583 175.550 176.117 0.027 0.000 1.001 127 I CA -1.058 60.256 61.300 0.023 0.000 1.119 127 I CB 2.063 40.073 38.000 0.017 0.000 1.289 127 I HN 0.244 nan 8.210 nan 0.000 0.438 128 V N 6.630 126.571 119.914 0.045 0.000 2.357 128 V HA 0.323 4.443 4.120 0.000 0.000 0.284 128 V C 0.372 176.495 176.094 0.049 0.000 1.018 128 V CA -0.765 61.558 62.300 0.039 0.000 0.841 128 V CB 1.399 33.252 31.823 0.050 0.000 0.991 128 V HN 0.604 nan 8.190 nan 0.000 0.437 129 M N 3.399 122.989 119.600 -0.018 0.000 2.251 129 M HA 0.224 4.704 4.480 0.000 0.000 0.343 129 M C 1.480 177.749 176.300 -0.051 0.000 1.245 129 M CA 1.347 56.589 55.300 -0.098 0.000 1.061 129 M CB -0.427 32.047 32.600 -0.210 0.000 1.723 129 M HN 1.038 nan 8.290 nan 0.000 0.449 130 G N 2.454 111.239 108.800 -0.024 0.000 2.241 130 G HA2 -0.210 3.750 3.960 0.000 0.000 0.244 130 G HA3 -0.210 3.750 3.960 0.000 0.000 0.244 130 G C 0.546 175.555 174.900 0.183 0.000 0.998 130 G CA 0.328 45.486 45.100 0.098 0.000 0.621 130 G HN 0.541 nan 8.290 nan 0.000 0.519 131 V N 0.693 120.717 119.914 0.183 0.000 2.911 131 V HA 0.242 4.362 4.120 0.000 0.000 0.237 131 V C 1.410 177.555 176.094 0.085 0.000 1.156 131 V CA 1.712 64.075 62.300 0.106 0.000 1.180 131 V CB 0.392 32.257 31.823 0.070 0.000 0.932 131 V HN 0.720 nan 8.190 nan 0.000 0.483 132 N N -0.009 118.757 118.700 0.109 0.000 2.390 132 N HA -0.034 4.706 4.740 0.000 0.000 0.259 132 N C 1.227 176.765 175.510 0.047 0.000 1.395 132 N CA 0.076 53.151 53.050 0.040 0.000 0.852 132 N CB -0.612 37.896 38.487 0.036 0.000 1.371 132 N HN 0.651 nan 8.380 nan 0.000 0.491 133 H N 0.146 119.234 119.070 0.030 0.000 2.489 133 H HA 0.088 4.644 4.556 0.000 0.000 0.293 133 H C 0.538 175.920 175.328 0.089 0.000 1.066 133 H CA 0.844 56.918 56.048 0.045 0.000 1.305 133 H CB -0.024 29.742 29.762 0.006 0.000 1.386 133 H HN 0.330 nan 8.280 nan 0.000 0.551 134 E N 0.800 120.739 120.200 -0.434 0.000 2.418 134 E HA 0.033 4.383 4.350 0.000 0.000 0.197 134 E C 2.117 178.689 176.600 -0.046 0.000 1.026 134 E CA 0.538 56.799 56.400 -0.231 0.000 0.862 134 E CB 0.087 29.622 29.700 -0.275 0.000 0.799 134 E HN 0.631 nan 8.360 nan 0.000 0.518 135 A N 0.780 123.603 122.820 0.005 0.000 2.119 135 A HA -0.114 4.206 4.320 0.000 0.000 0.217 135 A C 0.814 178.506 177.584 0.180 0.000 1.153 135 A CA 0.005 52.085 52.037 0.071 0.000 0.692 135 A CB -0.452 18.587 19.000 0.066 0.000 0.799 135 A HN 0.350 nan 8.150 nan 0.000 0.458 136 Y N 1.252 121.612 120.300 0.101 0.000 2.721 136 Y HA 0.214 4.764 4.550 0.000 0.000 0.329 136 Y C -0.382 175.580 175.900 0.103 0.000 1.211 136 Y CA -0.062 58.155 58.100 0.194 0.000 1.512 136 Y CB 0.332 38.863 38.460 0.118 0.000 1.249 136 Y HN 0.221 nan 8.280 nan 0.000 0.549 137 D N 9.247 129.224 120.400 -0.705 0.000 2.469 137 D HA 0.235 4.875 4.640 0.000 0.000 0.251 137 D C -2.100 173.576 176.300 -1.039 0.000 1.173 137 D CA -2.495 51.024 54.000 -0.801 0.000 0.882 137 D CB 1.911 42.280 40.800 -0.718 0.000 1.129 137 D HN 0.319 nan 8.370 nan 0.000 0.549 138 P HA -0.132 nan 4.420 nan 0.000 0.222 138 P C 1.158 178.347 177.300 -0.185 0.000 1.147 138 P CA 0.740 63.570 63.100 -0.450 0.000 0.790 138 P CB 0.197 31.825 31.700 -0.120 0.000 0.780 139 S N 0.410 115.974 115.700 -0.226 0.000 2.481 139 S HA -0.077 4.393 4.470 0.000 0.000 0.231 139 S C 1.828 176.354 174.600 -0.124 0.000 0.996 139 S CA 0.361 58.504 58.200 -0.095 0.000 0.942 139 S CB -0.701 62.431 63.200 -0.113 0.000 0.768 139 S HN 0.318 nan 8.310 nan 0.000 0.520 140 R N -0.477 119.768 120.500 -0.425 0.000 2.544 140 R HA 0.289 4.629 4.340 0.000 0.000 0.303 140 R C -0.526 175.381 176.300 -0.656 0.000 0.939 140 R CA -0.352 55.445 56.100 -0.505 0.000 1.102 140 R CB -0.223 29.860 30.300 -0.361 0.000 1.440 140 R HN 0.474 nan 8.270 nan 0.000 0.532 141 H N 1.346 120.038 119.070 -0.631 0.000 2.661 141 H HA 0.328 4.884 4.556 0.000 0.000 0.290 141 H C -0.138 175.058 175.328 -0.220 0.000 1.082 141 H CA -0.830 55.016 56.048 -0.337 0.000 1.234 141 H CB 0.907 30.620 29.762 -0.082 0.000 1.387 141 H HN 0.193 nan 8.280 nan 0.000 0.476 142 H N 1.982 121.179 119.070 0.212 0.000 2.657 142 H HA 0.143 4.699 4.556 0.000 0.000 0.262 142 H C 0.335 175.727 175.328 0.107 0.000 0.965 142 H CA 0.200 56.333 56.048 0.142 0.000 1.184 142 H CB 1.329 31.142 29.762 0.087 0.000 1.443 142 H HN 0.417 nan 8.280 nan 0.000 0.462 143 I N 2.825 123.508 120.570 0.188 0.000 2.307 143 I HA 0.272 4.442 4.170 0.000 0.000 0.289 143 I C -0.163 176.001 176.117 0.078 0.000 1.021 143 I CA -0.426 60.946 61.300 0.120 0.000 1.224 143 I CB 0.608 38.672 38.000 0.107 0.000 1.376 143 I HN -0.021 nan 8.210 nan 0.000 0.470 144 I N 4.254 124.860 120.570 0.061 0.000 2.509 144 I HA 0.314 4.484 4.170 0.000 0.000 0.293 144 I C 0.345 176.476 176.117 0.023 0.000 1.020 144 I CA -0.430 60.886 61.300 0.027 0.000 1.088 144 I CB 2.199 40.207 38.000 0.012 0.000 1.267 144 I HN 0.481 nan 8.210 nan 0.000 0.430 145 S N 3.144 118.856 115.700 0.019 0.000 2.489 145 S HA 0.321 4.791 4.470 0.000 0.000 0.291 145 S C 0.297 174.918 174.600 0.035 0.000 1.151 145 S CA -0.477 57.748 58.200 0.041 0.000 1.082 145 S CB 0.838 64.066 63.200 0.045 0.000 1.019 145 S HN 0.639 nan 8.310 nan 0.000 0.492 146 N N 2.945 121.685 118.700 0.067 0.000 2.276 146 N HA 0.416 5.156 4.740 0.000 0.000 0.212 146 N C 0.361 175.975 175.510 0.173 0.000 1.127 146 N CA 0.720 53.805 53.050 0.059 0.000 0.834 146 N CB -0.129 38.336 38.487 -0.038 0.000 1.014 146 N HN 0.981 nan 8.380 nan 0.000 0.491 147 A N -0.890 122.021 122.820 0.152 0.000 6.366 147 A HA -0.156 4.164 4.320 0.000 0.000 0.248 147 A C 0.464 178.153 177.584 0.175 0.000 2.181 147 A CA 0.514 52.634 52.037 0.138 0.000 0.702 147 A CB -2.031 17.035 19.000 0.110 0.000 1.003 147 A HN 0.723 nan 8.150 nan 0.000 0.367 151 T N 3.002 117.523 114.554 -0.055 0.000 2.746 151 T HA -0.079 4.271 4.350 0.000 0.000 0.267 151 T C 1.828 176.522 174.700 -0.010 0.000 1.039 151 T CA 1.246 63.338 62.100 -0.013 0.000 1.142 151 T CB -0.341 68.541 68.868 0.023 0.000 0.866 151 T HN 0.335 nan 8.240 nan 0.000 0.444 152 N N 1.193 119.892 118.700 -0.001 0.000 2.223 152 N HA -0.100 4.640 4.740 0.000 0.000 0.185 152 N C 2.211 177.679 175.510 -0.070 0.000 1.016 152 N CA 1.526 54.582 53.050 0.011 0.000 0.863 152 N CB -0.169 38.380 38.487 0.104 0.000 0.983 152 N HN 0.521 nan 8.380 nan 0.000 0.429 153 S N 0.560 116.107 115.700 -0.255 0.000 2.406 153 S HA 0.035 4.505 4.470 0.000 0.000 0.228 153 S C 2.065 176.594 174.600 -0.118 0.000 1.020 153 S CA 0.375 58.383 58.200 -0.321 0.000 0.965 153 S CB -0.307 62.320 63.200 -0.954 0.000 0.798 153 S HN 0.190 nan 8.310 nan 0.000 0.488 154 L N 0.961 122.145 121.223 -0.064 0.000 2.127 154 L HA 0.237 4.577 4.340 0.000 0.000 0.203 154 L C 3.208 180.124 176.870 0.077 0.000 1.080 154 L CA 0.871 55.748 54.840 0.061 0.000 0.768 154 L CB -0.793 41.369 42.059 0.171 0.000 0.924 154 L HN 0.429 nan 8.230 nan 0.000 0.444 155 A N 0.696 123.556 122.820 0.066 0.000 1.902 155 A HA -0.101 4.219 4.320 0.000 0.000 0.217 155 A C -0.137 177.470 177.584 0.039 0.000 1.181 155 A CA 1.569 53.642 52.037 0.061 0.000 0.623 155 A CB -1.706 17.331 19.000 0.061 0.000 0.818 155 A HN 0.255 nan 8.150 nan 0.000 0.443 156 P HA -0.102 nan 4.420 nan 0.000 0.215 156 P C 1.622 178.945 177.300 0.037 0.000 1.153 156 P CA 1.277 64.403 63.100 0.043 0.000 0.853 156 P CB -0.098 31.636 31.700 0.056 0.000 0.788 157 V N -0.933 119.004 119.914 0.040 0.000 2.307 157 V HA -0.230 3.890 4.120 0.000 0.000 0.245 157 V C 2.340 178.438 176.094 0.006 0.000 1.045 157 V CA 1.695 64.018 62.300 0.038 0.000 1.024 157 V CB -1.096 30.753 31.823 0.044 0.000 0.651 157 V HN 0.075 nan 8.190 nan 0.000 0.449 158 M N -0.083 119.502 119.600 -0.025 0.000 2.159 158 M HA -0.158 4.322 4.480 0.000 0.000 0.263 158 M C 2.119 178.384 176.300 -0.059 0.000 1.063 158 M CA 1.622 56.868 55.300 -0.091 0.000 1.110 158 M CB -1.292 31.206 32.600 -0.171 0.000 1.374 158 M HN 0.370 nan 8.290 nan 0.000 0.411 159 K N 0.460 120.844 120.400 -0.027 0.000 2.026 159 K HA -0.122 4.198 4.320 0.000 0.000 0.208 159 K C 1.854 178.433 176.600 -0.035 0.000 1.048 159 K CA 1.466 57.740 56.287 -0.023 0.000 0.929 159 K CB 0.039 32.538 32.500 -0.002 0.000 0.713 159 K HN 0.133 nan 8.250 nan 0.000 0.439 160 V N 1.894 121.794 119.914 -0.023 0.000 2.295 160 V HA -0.255 3.865 4.120 0.000 0.000 0.246 160 V C 2.371 178.423 176.094 -0.070 0.000 1.049 160 V CA 1.657 63.931 62.300 -0.045 0.000 1.024 160 V CB -0.393 31.425 31.823 -0.008 0.000 0.648 160 V HN 0.334 nan 8.190 nan 0.000 0.447 161 L N -0.107 121.118 121.223 0.004 0.000 2.046 161 L HA -0.179 4.161 4.340 0.000 0.000 0.208 161 L C 2.662 179.550 176.870 0.030 0.000 1.077 161 L CA 1.782 56.681 54.840 0.099 0.000 0.747 161 L CB -0.584 41.541 42.059 0.110 0.000 0.896 161 L HN 0.388 nan 8.230 nan 0.000 0.432 162 E N 0.909 121.092 120.200 -0.028 0.000 2.051 162 E HA -0.227 4.123 4.350 0.000 0.000 0.192 162 E C 1.954 178.512 176.600 -0.070 0.000 0.991 162 E CA 1.577 57.954 56.400 -0.038 0.000 0.799 162 E CB -0.007 29.664 29.700 -0.048 0.000 0.748 162 E HN 0.426 nan 8.360 nan 0.000 0.449 163 E N -0.528 119.611 120.200 -0.103 0.000 2.152 163 E HA -0.056 4.294 4.350 0.000 0.000 0.192 163 E C 1.862 178.335 176.600 -0.212 0.000 0.983 163 E CA 0.852 57.177 56.400 -0.125 0.000 0.818 163 E CB -0.060 29.577 29.700 -0.104 0.000 0.758 163 E HN 0.378 nan 8.360 nan 0.000 0.467 164 A N -0.175 122.414 122.820 -0.385 0.000 1.943 164 A HA 0.047 4.367 4.320 0.000 0.000 0.213 164 A C 1.473 178.614 177.584 -0.739 0.000 1.181 164 A CA 0.716 52.316 52.037 -0.728 0.000 0.653 164 A CB -0.036 18.211 19.000 -1.256 0.000 0.833 164 A HN 0.209 nan 8.150 nan 0.000 0.451 165 F N -1.558 118.378 119.950 -0.023 0.000 2.784 165 F HA 0.452 4.979 4.527 0.000 0.000 0.316 165 F C 1.145 176.930 175.800 -0.026 0.000 1.026 165 F CA 0.309 58.295 58.000 -0.022 0.000 1.188 165 F CB 0.452 39.439 39.000 -0.023 0.000 0.999 165 F HN 0.362 nan 8.300 nan 0.000 0.605 166 G N 1.756 110.620 108.800 0.106 0.000 3.019 166 G HA2 -0.003 3.957 3.960 0.000 0.000 0.686 166 G HA3 -0.003 3.957 3.960 0.000 0.000 0.686 166 G C -1.306 173.627 174.900 0.055 0.000 1.056 166 G CA -0.941 44.191 45.100 0.054 0.000 0.774 166 G HN 0.084 nan 8.290 nan 0.000 0.583 167 V N 3.240 123.158 119.914 0.006 0.000 2.378 167 V HA 0.417 4.537 4.120 0.000 0.000 0.288 167 V C 1.311 177.388 176.094 -0.028 0.000 1.016 167 V CA 0.323 62.608 62.300 -0.024 0.000 0.840 167 V CB 1.483 33.257 31.823 -0.081 0.000 0.994 167 V HN 1.024 nan 8.190 nan 0.000 0.431 168 E N 4.704 124.891 120.200 -0.020 0.000 2.046 168 E HA -0.031 4.319 4.350 0.000 0.000 0.190 168 E C 0.521 177.111 176.600 -0.017 0.000 0.982 168 E CA 1.077 57.469 56.400 -0.013 0.000 0.800 168 E CB 0.394 30.090 29.700 -0.007 0.000 0.756 168 E HN 0.791 nan 8.360 nan 0.000 0.449 169 K N -1.929 118.455 120.400 -0.026 0.000 2.711 169 K HA 0.677 4.997 4.320 0.000 0.000 0.294 169 K C -1.775 174.811 176.600 -0.023 0.000 1.037 169 K CA -0.692 55.587 56.287 -0.012 0.000 0.858 169 K CB 1.418 33.931 32.500 0.020 0.000 1.521 169 K HN 0.023 nan 8.250 nan 0.000 0.386 170 A N 0.991 123.832 122.820 0.035 0.000 2.612 170 A HA 0.755 5.075 4.320 0.000 0.000 0.293 170 A C -1.837 175.930 177.584 0.305 0.000 1.075 170 A CA -0.894 51.189 52.037 0.077 0.000 0.680 170 A CB 1.413 20.322 19.000 -0.152 0.000 1.279 170 A HN 0.536 nan 8.150 nan 0.000 0.411 171 L N 0.799 122.159 121.223 0.227 0.000 2.350 171 L HA 0.885 5.225 4.340 0.000 0.000 0.260 171 L C -0.507 176.451 176.870 0.147 0.000 1.015 171 L CA -0.911 54.036 54.840 0.178 0.000 0.821 171 L CB 2.338 44.438 42.059 0.067 0.000 1.370 171 L HN 0.982 nan 8.230 nan 0.000 0.416 172 M N -0.462 119.162 119.600 0.040 0.000 2.618 172 M HA 0.746 5.226 4.480 0.000 0.000 0.281 172 M C -1.081 175.191 176.300 -0.046 0.000 1.267 172 M CA -0.350 54.951 55.300 0.001 0.000 0.845 172 M CB 2.021 34.647 32.600 0.044 0.000 1.732 172 M HN 0.226 nan 8.290 nan 0.000 0.461 173 T N 0.575 115.103 114.554 -0.044 0.000 2.876 173 T HA 0.690 5.040 4.350 0.000 0.000 0.289 173 T C -1.158 173.545 174.700 0.006 0.000 1.014 173 T CA -0.589 61.498 62.100 -0.022 0.000 0.986 173 T CB 1.745 70.605 68.868 -0.014 0.000 1.021 173 T HN 0.854 nan 8.240 nan 0.000 0.458 174 T N 2.259 116.844 114.554 0.051 0.000 2.771 174 T HA 0.535 4.885 4.350 0.000 0.000 0.281 174 T C -0.581 174.186 174.700 0.111 0.000 0.982 174 T CA -0.505 61.667 62.100 0.120 0.000 0.978 174 T CB 0.327 69.344 68.868 0.248 0.000 0.930 174 T HN 0.320 nan 8.240 nan 0.000 0.447 175 V N 7.520 127.476 119.914 0.070 0.000 2.348 175 V HA 0.394 4.514 4.120 0.000 0.000 0.270 175 V C -0.000 176.115 176.094 0.037 0.000 1.037 175 V CA -0.672 61.660 62.300 0.053 0.000 0.872 175 V CB 0.526 32.360 31.823 0.018 0.000 1.002 175 V HN 0.824 nan 8.190 nan 0.000 0.464 176 H N 2.819 121.870 119.070 -0.031 0.000 2.679 176 H HA 0.461 5.017 4.556 0.000 0.000 0.360 176 H C -0.134 175.152 175.328 -0.070 0.000 1.105 176 H CA -0.458 55.554 56.048 -0.060 0.000 1.196 176 H CB 2.302 32.059 29.762 -0.008 0.000 1.636 176 H HN 0.578 nan 8.280 nan 0.000 0.531 177 S N 3.174 118.915 115.700 0.068 0.000 2.566 177 S HA 0.019 4.489 4.470 0.000 0.000 0.280 177 S C -0.312 174.352 174.600 0.108 0.000 1.343 177 S CA -0.260 57.915 58.200 -0.041 0.000 1.036 177 S CB -0.121 62.974 63.200 -0.176 0.000 0.866 177 S HN 0.442 nan 8.310 nan 0.000 0.526 178 Y N 0.563 120.919 120.300 0.093 0.000 2.426 178 Y HA 0.506 5.056 4.550 0.000 0.000 0.344 178 Y C 0.784 176.717 175.900 0.054 0.000 1.256 178 Y CA -0.926 57.202 58.100 0.046 0.000 1.451 178 Y CB -0.514 37.955 38.460 0.015 0.000 1.342 178 Y HN 0.614 nan 8.280 nan 0.000 0.600 179 T N -2.052 112.655 114.554 0.255 0.000 2.831 179 T HA 0.320 4.670 4.350 0.000 0.000 0.287 179 T C 0.296 175.076 174.700 0.132 0.000 1.070 179 T CA -1.043 61.163 62.100 0.176 0.000 1.010 179 T CB 1.266 70.187 68.868 0.089 0.000 1.264 179 T HN 0.576 nan 8.240 nan 0.000 0.532 180 N N 1.266 120.028 118.700 0.103 0.000 2.550 180 N HA -0.055 4.685 4.740 0.000 0.000 0.186 180 N C 1.235 176.782 175.510 0.062 0.000 1.110 180 N CA 0.793 53.887 53.050 0.074 0.000 0.912 180 N CB -0.280 38.248 38.487 0.068 0.000 0.968 180 N HN 0.774 nan 8.380 nan 0.000 0.448 181 D N -0.795 119.644 120.400 0.066 0.000 2.363 181 D HA -0.077 4.563 4.640 0.000 0.000 0.226 181 D C 0.435 176.812 176.300 0.130 0.000 1.020 181 D CA 0.413 54.475 54.000 0.103 0.000 0.892 181 D CB 0.178 41.030 40.800 0.087 0.000 0.900 181 D HN 0.253 nan 8.370 nan 0.000 0.531 182 Q N -0.347 119.477 119.800 0.041 0.000 2.207 182 Q HA 0.464 4.804 4.340 0.000 0.000 0.237 182 Q C -0.183 175.805 176.000 -0.020 0.000 0.998 182 Q CA -0.909 54.871 55.803 -0.038 0.000 0.951 182 Q CB 1.373 30.080 28.738 -0.051 0.000 1.213 182 Q HN -0.107 nan 8.270 nan 0.000 0.499 183 R N 0.990 121.452 120.500 -0.063 0.000 2.589 183 R HA 0.219 4.559 4.340 0.000 0.000 0.293 183 R C 0.520 176.759 176.300 -0.102 0.000 0.963 183 R CA -0.520 55.552 56.100 -0.047 0.000 0.905 183 R CB 1.048 31.335 30.300 -0.023 0.000 1.144 183 R HN 0.542 nan 8.270 nan 0.000 0.459 184 L N 1.935 123.101 121.223 -0.095 0.000 2.072 184 L HA 0.168 4.508 4.340 0.000 0.000 0.205 184 L C 0.165 176.978 176.870 -0.095 0.000 1.079 184 L CA 1.900 56.664 54.840 -0.126 0.000 0.752 184 L CB 0.084 42.085 42.059 -0.096 0.000 0.906 184 L HN 0.442 nan 8.230 nan 0.000 0.436 185 L N -1.067 120.120 121.223 -0.060 0.000 2.283 185 L HA 0.362 4.702 4.340 0.000 0.000 0.259 185 L C -0.703 176.146 176.870 -0.033 0.000 1.027 185 L CA -1.366 53.447 54.840 -0.045 0.000 0.828 185 L CB 1.169 43.208 42.059 -0.033 0.000 1.380 185 L HN -0.221 nan 8.230 nan 0.000 0.425 186 D N 2.206 122.590 120.400 -0.027 0.000 2.520 186 D HA 0.325 4.965 4.640 0.000 0.000 0.243 186 D C -0.661 175.634 176.300 -0.008 0.000 1.160 186 D CA 0.713 54.702 54.000 -0.018 0.000 0.877 186 D CB 0.612 41.404 40.800 -0.014 0.000 1.150 186 D HN 0.101 nan 8.370 nan 0.000 0.494 187 L N 4.060 125.286 121.223 0.003 0.000 2.556 187 L HA 0.383 4.723 4.340 0.000 0.000 0.257 187 L C -2.635 174.259 176.870 0.039 0.000 0.955 187 L CA -1.807 53.043 54.840 0.016 0.000 0.850 187 L CB 2.273 44.341 42.059 0.015 0.000 1.398 187 L HN 0.095 nan 8.230 nan 0.000 0.412 188 P HA 0.152 nan 4.420 nan 0.000 0.264 188 P C -1.474 175.884 177.300 0.097 0.000 1.179 188 P CA 0.521 63.649 63.100 0.047 0.000 0.763 188 P CB 0.173 31.883 31.700 0.016 0.000 0.806 189 H N 1.115 120.175 119.070 -0.016 0.000 3.079 189 H HA 0.305 4.861 4.556 0.000 0.000 0.356 189 H C 0.897 176.215 175.328 -0.016 0.000 1.221 189 H CA -0.221 55.816 56.048 -0.018 0.000 1.185 189 H CB 1.537 31.287 29.762 -0.020 0.000 1.882 189 H HN 0.222 nan 8.280 nan 0.000 0.543 190 K N 1.961 122.333 120.400 -0.047 0.000 2.209 190 K HA -0.094 4.226 4.320 0.000 0.000 0.204 190 K C 0.547 177.237 176.600 0.149 0.000 1.048 190 K CA 1.840 58.145 56.287 0.031 0.000 0.940 190 K CB -0.125 32.343 32.500 -0.053 0.000 0.729 190 K HN 0.536 nan 8.250 nan 0.000 0.451 191 D N 0.016 120.644 120.400 0.379 0.000 2.373 191 D HA 0.251 4.891 4.640 0.000 0.000 0.227 191 D C 0.837 177.181 176.300 0.073 0.000 1.091 191 D CA -0.606 53.499 54.000 0.175 0.000 0.840 191 D CB 0.938 41.807 40.800 0.115 0.000 1.060 191 D HN 0.173 nan 8.370 nan 0.000 0.502 192 L N 3.507 124.751 121.223 0.036 0.000 2.275 192 L HA -0.088 4.252 4.340 0.000 0.000 0.215 192 L C 2.405 179.258 176.870 -0.029 0.000 1.119 192 L CA 0.529 55.376 54.840 0.010 0.000 0.790 192 L CB -0.113 41.952 42.059 0.010 0.000 0.919 192 L HN 0.293 nan 8.230 nan 0.000 0.443 193 R N 0.355 120.826 120.500 -0.050 0.000 2.057 193 R HA -0.058 4.282 4.340 0.000 0.000 0.229 193 R C 2.127 178.350 176.300 -0.128 0.000 1.136 193 R CA 0.985 57.043 56.100 -0.070 0.000 0.952 193 R CB -0.455 29.810 30.300 -0.059 0.000 0.848 193 R HN 0.356 nan 8.270 nan 0.000 0.430 194 R N 0.795 121.154 120.500 -0.235 0.000 2.316 194 R HA 0.067 4.407 4.340 0.000 0.000 0.202 194 R C 1.945 177.995 176.300 -0.417 0.000 1.029 194 R CA 0.625 56.476 56.100 -0.415 0.000 1.018 194 R CB -0.134 29.718 30.300 -0.747 0.000 0.888 194 R HN 0.188 nan 8.270 nan 0.000 0.471 195 A N 1.154 123.843 122.820 -0.219 0.000 2.121 195 A HA -0.058 4.262 4.320 0.000 0.000 0.218 195 A C 0.700 178.251 177.584 -0.055 0.000 1.154 195 A CA 0.792 52.795 52.037 -0.056 0.000 0.679 195 A CB 0.026 19.034 19.000 0.013 0.000 0.795 195 A HN 0.024 nan 8.150 nan 0.000 0.458 196 R N -0.470 119.984 120.500 -0.076 0.000 2.536 196 R HA 0.540 4.880 4.340 0.000 0.000 0.279 196 R C 0.141 176.403 176.300 -0.063 0.000 1.001 196 R CA -0.018 56.049 56.100 -0.054 0.000 1.027 196 R CB 0.250 30.524 30.300 -0.044 0.000 1.096 196 R HN 0.188 nan 8.270 nan 0.000 0.502 197 A N 1.613 124.401 122.820 -0.053 0.000 2.563 197 A HA 0.155 4.475 4.320 0.000 0.000 0.256 197 A C 1.274 178.812 177.584 -0.076 0.000 1.056 197 A CA 0.827 52.824 52.037 -0.066 0.000 0.775 197 A CB -0.159 18.812 19.000 -0.048 0.000 0.973 197 A HN 0.854 nan 8.150 nan 0.000 0.516 198 A N 2.973 125.713 122.820 -0.133 0.000 1.970 198 A HA 0.312 4.632 4.320 0.000 0.000 0.216 198 A C 2.010 179.549 177.584 -0.075 0.000 1.170 198 A CA 1.510 53.467 52.037 -0.134 0.000 0.645 198 A CB -0.243 18.595 19.000 -0.270 0.000 0.816 198 A HN 1.694 nan 8.150 nan 0.000 0.447 199 A N -0.269 122.470 122.820 -0.135 0.000 2.275 199 A HA 0.422 4.742 4.320 0.000 0.000 0.212 199 A C 1.273 178.885 177.584 0.046 0.000 1.201 199 A CA 0.664 52.708 52.037 0.013 0.000 0.843 199 A CB -0.586 18.388 19.000 -0.044 0.000 0.873 199 A HN 0.920 nan 8.150 nan 0.000 0.492 200 I N -4.870 115.709 120.570 0.014 0.000 3.817 200 I HA 0.446 4.616 4.170 0.000 0.000 0.325 200 I C -0.793 175.334 176.117 0.017 0.000 1.550 200 I CA -0.526 60.784 61.300 0.017 0.000 1.100 200 I CB 0.250 38.251 38.000 0.001 0.000 1.216 200 I HN -0.090 nan 8.210 nan 0.000 0.481 201 N N 1.528 120.245 118.700 0.027 0.000 2.329 201 N HA 0.559 5.299 4.740 0.000 0.000 0.282 201 N C -1.195 174.338 175.510 0.038 0.000 1.198 201 N CA -0.451 52.612 53.050 0.022 0.000 0.790 201 N CB 3.182 41.672 38.487 0.005 0.000 1.579 201 N HN 0.076 nan 8.380 nan 0.000 0.475 202 I N 2.031 122.618 120.570 0.028 0.000 2.342 202 I HA 0.366 4.536 4.170 0.000 0.000 0.291 202 I C 0.002 176.128 176.117 0.015 0.000 1.010 202 I CA -0.209 61.108 61.300 0.028 0.000 1.308 202 I CB 0.750 38.764 38.000 0.023 0.000 1.400 202 I HN 0.256 nan 8.210 nan 0.000 0.488 203 I N 8.494 129.072 120.570 0.014 0.000 2.448 203 I HA 0.306 4.476 4.170 0.000 0.000 0.281 203 I C -2.477 173.634 176.117 -0.010 0.000 1.027 203 I CA -2.029 59.268 61.300 -0.006 0.000 1.111 203 I CB 1.768 39.757 38.000 -0.018 0.000 1.236 203 I HN 0.216 nan 8.210 nan 0.000 0.452 204 P HA 0.180 nan 4.420 nan 0.000 0.271 204 P C -0.413 176.870 177.300 -0.028 0.000 1.216 204 P CA 0.041 63.133 63.100 -0.014 0.000 0.776 204 P CB 1.049 32.742 31.700 -0.011 0.000 0.881 205 T N 0.458 114.994 114.554 -0.030 0.000 2.889 205 T HA 0.472 4.822 4.350 0.000 0.000 0.315 205 T C -0.745 173.933 174.700 -0.036 0.000 1.291 205 T CA -0.524 61.552 62.100 -0.039 0.000 1.028 205 T CB 0.646 69.478 68.868 -0.059 0.000 1.235 205 T HN 0.434 nan 8.240 nan 0.000 0.491 206 T N 0.959 115.494 114.554 -0.033 0.000 2.926 206 T HA 0.519 4.869 4.350 0.000 0.000 0.307 206 T C 0.159 174.834 174.700 -0.041 0.000 1.059 206 T CA -0.362 61.718 62.100 -0.033 0.000 1.122 206 T CB 1.027 69.880 68.868 -0.026 0.000 0.972 206 T HN 0.669 nan 8.240 nan 0.000 0.545 207 T N 0.525 115.050 114.554 -0.048 0.000 2.921 207 T HA 0.588 4.938 4.350 0.000 0.000 0.297 207 T C 1.050 175.709 174.700 -0.068 0.000 1.013 207 T CA -0.195 61.873 62.100 -0.054 0.000 0.990 207 T CB 1.089 69.927 68.868 -0.050 0.000 1.023 207 T HN 0.880 nan 8.240 nan 0.000 0.447 208 G N 1.871 110.636 108.800 -0.058 0.000 3.141 208 G HA2 0.365 4.325 3.960 0.000 0.000 0.218 208 G HA3 0.365 4.325 3.960 0.000 0.000 0.218 208 G C 1.428 176.279 174.900 -0.082 0.000 1.170 208 G CA 0.523 45.585 45.100 -0.063 0.000 0.769 208 G HN 0.915 nan 8.290 nan 0.000 0.546 209 A N 0.933 123.696 122.820 -0.096 0.000 1.969 209 A HA 0.316 4.636 4.320 0.000 0.000 0.218 209 A C 2.674 180.155 177.584 -0.172 0.000 1.169 209 A CA 1.968 53.948 52.037 -0.096 0.000 0.635 209 A CB -0.387 18.571 19.000 -0.070 0.000 0.810 209 A HN 0.561 nan 8.150 nan 0.000 0.445 210 A N -0.102 122.508 122.820 -0.350 0.000 1.874 210 A HA -0.056 4.264 4.320 0.000 0.000 0.214 210 A C 2.074 179.440 177.584 -0.364 0.000 1.189 210 A CA 1.531 53.101 52.037 -0.779 0.000 0.615 210 A CB -0.385 17.796 19.000 -1.366 0.000 0.830 210 A HN 0.486 nan 8.150 nan 0.000 0.443 211 K N -0.059 120.216 120.400 -0.208 0.000 2.103 211 K HA -0.112 4.208 4.320 0.000 0.000 0.207 211 K C 2.137 178.737 176.600 0.000 0.000 1.048 211 K CA 1.227 57.481 56.287 -0.054 0.000 0.930 211 K CB -0.313 32.158 32.500 -0.047 0.000 0.716 211 K HN 0.439 nan 8.250 nan 0.000 0.444 212 A N 0.794 123.602 122.820 -0.019 0.000 2.067 212 A HA -0.101 4.219 4.320 0.000 0.000 0.219 212 A C 2.050 179.663 177.584 0.047 0.000 1.158 212 A CA 1.559 53.603 52.037 0.012 0.000 0.661 212 A CB -0.673 18.328 19.000 0.001 0.000 0.801 212 A HN 0.227 nan 8.150 nan 0.000 0.452 213 T N 0.458 115.061 114.554 0.082 0.000 2.849 213 T HA -0.062 4.288 4.350 0.000 0.000 0.270 213 T C 2.075 176.853 174.700 0.131 0.000 1.066 213 T CA 1.285 63.473 62.100 0.147 0.000 1.130 213 T CB -0.342 68.716 68.868 0.316 0.000 0.864 213 T HN 0.604 nan 8.240 nan 0.000 0.481 214 A N 1.152 124.049 122.820 0.128 0.000 2.070 214 A HA 0.027 4.347 4.320 0.000 0.000 0.220 214 A C 2.193 179.810 177.584 0.054 0.000 1.159 214 A CA 0.971 53.060 52.037 0.088 0.000 0.656 214 A CB -0.761 18.288 19.000 0.083 0.000 0.800 214 A HN 0.517 nan 8.150 nan 0.000 0.453 215 L N -0.436 120.815 121.223 0.047 0.000 2.131 215 L HA -0.144 4.196 4.340 0.000 0.000 0.210 215 L C 2.359 179.246 176.870 0.029 0.000 1.092 215 L CA 1.498 56.357 54.840 0.031 0.000 0.759 215 L CB -0.361 41.713 42.059 0.025 0.000 0.903 215 L HN 0.462 nan 8.230 nan 0.000 0.435 216 V N -4.356 115.581 119.914 0.039 0.000 3.565 216 V HA 0.206 4.326 4.120 0.000 0.000 0.260 216 V C 0.790 176.903 176.094 0.032 0.000 1.231 216 V CA 0.009 62.330 62.300 0.035 0.000 1.100 216 V CB 0.216 32.066 31.823 0.044 0.000 0.807 216 V HN 0.192 nan 8.190 nan 0.000 0.454 217 L N 1.272 122.517 121.223 0.036 0.000 2.481 217 L HA 0.462 4.802 4.340 0.000 0.000 0.255 217 L C -2.060 174.824 176.870 0.024 0.000 1.192 217 L CA -1.282 53.572 54.840 0.023 0.000 0.924 217 L CB 2.014 44.083 42.059 0.017 0.000 1.179 217 L HN 0.007 nan 8.230 nan 0.000 0.491 218 P HA -0.154 nan 4.420 nan 0.000 0.223 218 P C 1.560 178.869 177.300 0.015 0.000 1.144 218 P CA 1.008 64.120 63.100 0.020 0.000 0.783 218 P CB 0.210 31.918 31.700 0.014 0.000 0.771 219 S N -0.834 114.869 115.700 0.005 0.000 2.442 219 S HA -0.099 4.371 4.470 0.000 0.000 0.236 219 S C 1.623 176.222 174.600 -0.002 0.000 1.007 219 S CA 0.933 59.131 58.200 -0.003 0.000 0.965 219 S CB -1.469 61.723 63.200 -0.015 0.000 0.773 219 S HN 0.157 nan 8.310 nan 0.000 0.504 220 L N 0.929 122.157 121.223 0.008 0.000 2.591 220 L HA 0.162 4.502 4.340 0.000 0.000 0.228 220 L C 1.187 178.102 176.870 0.075 0.000 1.133 220 L CA -0.158 54.699 54.840 0.028 0.000 0.880 220 L CB -0.245 41.839 42.059 0.040 0.000 1.033 220 L HN 0.107 nan 8.230 nan 0.000 0.450 221 K N 0.720 121.152 120.400 0.054 0.000 2.453 221 K HA 0.222 4.542 4.320 0.000 0.000 0.280 221 K C 1.229 177.859 176.600 0.050 0.000 1.045 221 K CA 0.768 57.086 56.287 0.053 0.000 1.059 221 K CB 0.003 32.524 32.500 0.035 0.000 0.901 221 K HN 0.598 nan 8.250 nan 0.000 0.475 222 G N 4.054 112.888 108.800 0.057 0.000 2.168 222 G HA2 -0.307 3.653 3.960 0.000 0.000 0.263 222 G HA3 -0.307 3.653 3.960 0.000 0.000 0.263 222 G C 0.547 175.483 174.900 0.061 0.000 0.977 222 G CA 0.791 45.920 45.100 0.048 0.000 0.659 222 G HN 0.703 nan 8.290 nan 0.000 0.533 223 R N -1.465 119.089 120.500 0.091 0.000 2.590 223 R HA 0.445 4.785 4.340 0.000 0.000 0.410 223 R C -0.695 175.720 176.300 0.191 0.000 1.010 223 R CA -0.249 55.907 56.100 0.094 0.000 1.155 223 R CB 0.881 31.209 30.300 0.047 0.000 1.455 223 R HN 0.265 nan 8.270 nan 0.000 0.567 224 F N 0.670 120.617 119.950 -0.004 0.000 2.651 224 F HA 0.432 4.959 4.527 0.000 0.000 0.329 224 F C -1.516 174.279 175.800 -0.007 0.000 1.186 224 F CA -1.520 56.476 58.000 -0.007 0.000 1.046 224 F CB 1.634 40.630 39.000 -0.006 0.000 1.296 224 F HN -0.158 nan 8.300 nan 0.000 0.497 225 D N 1.862 122.217 120.400 -0.076 0.000 2.664 225 D HA 0.827 5.467 4.640 0.000 0.000 0.292 225 D C -0.547 175.602 176.300 -0.252 0.000 1.214 225 D CA 0.355 54.231 54.000 -0.206 0.000 0.932 225 D CB 2.440 43.198 40.800 -0.069 0.000 1.420 225 D HN 0.899 nan 8.370 nan 0.000 0.471 226 G N -0.682 108.004 108.800 -0.189 0.000 2.348 226 G HA2 0.514 4.474 3.960 0.000 0.000 0.296 226 G HA3 0.514 4.474 3.960 0.000 0.000 0.296 226 G C -1.829 173.015 174.900 -0.093 0.000 1.258 226 G CA -0.352 44.664 45.100 -0.141 0.000 0.868 226 G HN 0.487 nan 8.290 nan 0.000 0.488 227 M N -0.278 119.281 119.600 -0.068 0.000 2.569 227 M HA 0.840 5.320 4.480 0.000 0.000 0.279 227 M C -1.044 175.244 176.300 -0.020 0.000 1.253 227 M CA -0.463 54.813 55.300 -0.040 0.000 0.867 227 M CB 2.062 34.646 32.600 -0.027 0.000 1.727 227 M HN 1.671 nan 8.290 nan 0.000 0.467 228 A N 3.117 125.931 122.820 -0.011 0.000 2.355 228 A HA 0.910 5.230 4.320 0.000 0.000 0.324 228 A C -1.781 175.810 177.584 0.013 0.000 1.117 228 A CA -0.642 51.404 52.037 0.014 0.000 0.785 228 A CB 1.028 20.026 19.000 -0.003 0.000 1.254 228 A HN 0.811 nan 8.150 nan 0.000 0.453 229 L N 3.076 124.321 121.223 0.037 0.000 2.372 229 L HA 0.421 4.761 4.340 0.000 0.000 0.273 229 L C -0.232 176.671 176.870 0.055 0.000 0.989 229 L CA -0.746 54.114 54.840 0.033 0.000 0.841 229 L CB 1.428 43.506 42.059 0.032 0.000 1.225 229 L HN 0.665 nan 8.230 nan 0.000 0.414 230 R N 3.106 123.630 120.500 0.040 0.000 2.298 230 R HA 0.528 4.868 4.340 0.000 0.000 0.310 230 R C -0.314 176.035 176.300 0.082 0.000 1.068 230 R CA -0.337 55.803 56.100 0.066 0.000 0.957 230 R CB 1.692 32.017 30.300 0.041 0.000 1.003 230 R HN 0.467 nan 8.270 nan 0.000 0.454 231 V N 0.083 120.052 119.914 0.092 0.000 3.074 231 V HA 0.554 4.674 4.120 0.000 0.000 0.314 231 V C -2.491 173.670 176.094 0.112 0.000 1.117 231 V CA -2.818 59.533 62.300 0.084 0.000 1.014 231 V CB 2.423 34.274 31.823 0.047 0.000 1.057 231 V HN 0.438 nan 8.190 nan 0.000 0.438 232 P HA 0.221 nan 4.420 nan 0.000 0.231 232 P C -0.248 177.060 177.300 0.012 0.000 1.756 232 P CA 0.477 63.709 63.100 0.219 0.000 0.990 232 P CB -0.792 31.017 31.700 0.182 0.000 1.973 233 T N -3.678 110.707 114.554 -0.281 0.000 2.907 233 T HA 0.667 5.017 4.350 0.000 0.000 0.292 233 T C 0.858 175.058 174.700 -0.834 0.000 1.043 233 T CA -0.782 61.093 62.100 -0.376 0.000 1.003 233 T CB 2.233 70.984 68.868 -0.194 0.000 1.084 233 T HN -0.079 nan 8.240 nan 0.000 0.483 234 A N 0.756 123.242 122.820 -0.557 0.000 2.095 234 A HA 0.554 4.874 4.320 0.000 0.000 0.212 234 A C 1.089 178.514 177.584 -0.265 0.000 1.162 234 A CA 0.577 52.317 52.037 -0.495 0.000 0.753 234 A CB -0.145 18.770 19.000 -0.142 0.000 0.840 234 A HN 1.009 nan 8.150 nan 0.000 0.468 235 T N -2.149 112.273 114.554 -0.221 0.000 2.830 235 T HA 0.536 4.886 4.350 0.000 0.000 0.322 235 T C -0.798 173.821 174.700 -0.134 0.000 1.501 235 T CA 0.645 62.667 62.100 -0.130 0.000 1.036 235 T CB 1.212 70.050 68.868 -0.050 0.000 1.379 235 T HN 1.924 nan 8.240 nan 0.000 0.493 236 G N 1.821 110.540 108.800 -0.136 0.000 3.069 236 G HA2 0.344 4.304 3.960 0.000 0.000 0.686 236 G HA3 0.344 4.304 3.960 0.000 0.000 0.686 236 G C -0.765 173.981 174.900 -0.256 0.000 1.161 236 G CA -0.127 44.887 45.100 -0.144 0.000 0.804 236 G HN 0.981 nan 8.290 nan 0.000 0.608 237 S N 0.121 115.575 115.700 -0.410 0.000 2.638 237 S HA 0.859 5.329 4.470 0.000 0.000 0.274 237 S C -0.675 173.669 174.600 -0.426 0.000 1.157 237 S CA -0.539 57.279 58.200 -0.636 0.000 0.826 237 S CB 2.267 64.601 63.200 -1.444 0.000 1.139 237 S HN 1.421 nan 8.310 nan 0.000 0.474 238 I N 1.032 121.439 120.570 -0.272 0.000 2.644 238 I HA 0.482 4.652 4.170 0.000 0.000 0.291 238 I C -1.233 174.928 176.117 0.074 0.000 1.180 238 I CA -0.112 61.096 61.300 -0.153 0.000 1.040 238 I CB 1.986 39.602 38.000 -0.639 0.000 1.255 238 I HN 0.567 nan 8.210 nan 0.000 0.422 239 S N 4.849 120.657 115.700 0.179 0.000 2.462 239 S HA 0.342 4.812 4.470 0.000 0.000 0.294 239 S C -0.939 173.607 174.600 -0.090 0.000 1.144 239 S CA -0.387 57.871 58.200 0.096 0.000 1.088 239 S CB 1.114 64.374 63.200 0.099 0.000 1.009 239 S HN 0.578 nan 8.310 nan 0.000 0.484 240 D N 3.090 123.372 120.400 -0.196 0.000 2.461 240 D HA 0.363 5.003 4.640 0.000 0.000 0.240 240 D C -0.875 175.217 176.300 -0.347 0.000 1.094 240 D CA -0.389 53.273 54.000 -0.563 0.000 0.868 240 D CB 0.222 40.756 40.800 -0.444 0.000 1.062 240 D HN 0.346 nan 8.370 nan 0.000 0.530 241 I N 2.732 123.108 120.570 -0.324 0.000 2.321 241 I HA 0.252 4.422 4.170 0.000 0.000 0.291 241 I C 0.156 176.191 176.117 -0.136 0.000 0.998 241 I CA -0.442 60.789 61.300 -0.114 0.000 1.227 241 I CB 1.918 39.896 38.000 -0.036 0.000 1.368 241 I HN 0.164 nan 8.210 nan 0.000 0.466 242 T N 5.992 120.509 114.554 -0.062 0.000 2.770 242 T HA 0.657 5.007 4.350 0.000 0.000 0.297 242 T C -0.166 174.520 174.700 -0.023 0.000 0.997 242 T CA -0.528 61.541 62.100 -0.053 0.000 0.949 242 T CB 1.117 69.961 68.868 -0.041 0.000 0.941 242 T HN 0.655 nan 8.240 nan 0.000 0.457 243 A N 3.301 126.094 122.820 -0.046 0.000 2.365 243 A HA 0.802 5.122 4.320 0.000 0.000 0.318 243 A C -0.905 176.651 177.584 -0.047 0.000 1.091 243 A CA -0.762 51.242 52.037 -0.055 0.000 0.763 243 A CB 1.028 19.979 19.000 -0.082 0.000 1.248 243 A HN 0.704 nan 8.150 nan 0.000 0.442 244 L N 3.027 124.227 121.223 -0.039 0.000 2.257 244 L HA 0.535 4.875 4.340 0.000 0.000 0.290 244 L C -0.541 176.310 176.870 -0.030 0.000 1.044 244 L CA 0.045 54.866 54.840 -0.032 0.000 0.810 244 L CB 0.348 42.395 42.059 -0.019 0.000 1.193 244 L HN 0.661 nan 8.230 nan 0.000 0.425 245 L N 4.310 125.513 121.223 -0.033 0.000 2.400 245 L HA 0.448 4.788 4.340 0.000 0.000 0.264 245 L C 1.025 177.896 176.870 0.003 0.000 1.061 245 L CA -0.756 54.079 54.840 -0.009 0.000 0.799 245 L CB 0.668 42.706 42.059 -0.036 0.000 1.240 245 L HN 0.539 nan 8.230 nan 0.000 0.461 246 K N 0.576 120.997 120.400 0.035 0.000 2.404 246 K HA 0.107 4.427 4.320 0.000 0.000 0.194 246 K C -0.174 176.445 176.600 0.032 0.000 1.023 246 K CA 0.143 56.447 56.287 0.030 0.000 1.094 246 K CB 0.222 32.743 32.500 0.035 0.000 0.841 246 K HN 0.495 nan 8.250 nan 0.000 0.523 247 R N 0.267 120.784 120.500 0.028 0.000 2.752 247 R HA 0.193 4.533 4.340 0.000 0.000 0.271 247 R C -1.373 174.905 176.300 -0.037 0.000 1.026 247 R CA -1.017 55.090 56.100 0.011 0.000 0.901 247 R CB 0.749 31.076 30.300 0.045 0.000 1.243 247 R HN -0.039 nan 8.270 nan 0.000 0.463 248 E N 1.800 121.978 120.200 -0.038 0.000 2.338 248 E HA 0.376 4.726 4.350 0.000 0.000 0.272 248 E C -0.450 176.091 176.600 -0.098 0.000 1.029 248 E CA -0.732 55.629 56.400 -0.066 0.000 0.872 248 E CB 1.433 31.109 29.700 -0.040 0.000 1.015 248 E HN 0.514 nan 8.360 nan 0.000 0.417 249 V N 0.073 119.895 119.914 -0.154 0.000 3.181 249 V HA 0.641 4.761 4.120 0.000 0.000 0.308 249 V C -0.154 175.856 176.094 -0.141 0.000 1.214 249 V CA -0.411 61.766 62.300 -0.204 0.000 1.053 249 V CB 1.340 32.869 31.823 -0.491 0.000 1.069 249 V HN 0.893 nan 8.190 nan 0.000 0.441 250 T N -1.058 113.431 114.554 -0.108 0.000 2.944 250 T HA 0.742 5.092 4.350 0.000 0.000 0.284 250 T C 1.245 175.907 174.700 -0.064 0.000 1.010 250 T CA 0.005 62.067 62.100 -0.063 0.000 1.025 250 T CB 1.559 70.413 68.868 -0.023 0.000 1.079 250 T HN 1.716 nan 8.240 nan 0.000 0.516 251 A N 0.682 123.486 122.820 -0.027 0.000 1.940 251 A HA -0.082 4.238 4.320 0.000 0.000 0.219 251 A C 2.109 179.716 177.584 0.037 0.000 1.176 251 A CA 1.815 53.854 52.037 0.003 0.000 0.631 251 A CB -1.071 17.943 19.000 0.024 0.000 0.814 251 A HN 0.930 nan 8.150 nan 0.000 0.446 252 E N -0.047 120.175 120.200 0.037 0.000 2.106 252 E HA -0.144 4.206 4.350 0.000 0.000 0.192 252 E C 1.944 178.588 176.600 0.075 0.000 0.984 252 E CA 1.507 57.944 56.400 0.062 0.000 0.806 252 E CB -0.199 29.529 29.700 0.047 0.000 0.750 252 E HN 0.773 nan 8.360 nan 0.000 0.458 253 E N -0.211 120.025 120.200 0.059 0.000 2.106 253 E HA -0.125 4.225 4.350 0.000 0.000 0.192 253 E C 2.034 178.769 176.600 0.226 0.000 0.984 253 E CA 0.985 57.455 56.400 0.118 0.000 0.806 253 E CB 0.069 29.822 29.700 0.087 0.000 0.750 253 E HN 0.048 nan 8.360 nan 0.000 0.458 254 V N 1.623 121.602 119.914 0.107 0.000 2.295 254 V HA -0.304 3.816 4.120 0.000 0.000 0.246 254 V C 1.761 177.989 176.094 0.222 0.000 1.049 254 V CA 2.084 64.496 62.300 0.186 0.000 1.024 254 V CB -0.644 31.190 31.823 0.019 0.000 0.648 254 V HN 0.297 nan 8.190 nan 0.000 0.447 255 N N 0.216 119.027 118.700 0.184 0.000 2.104 255 N HA -0.167 4.573 4.740 0.000 0.000 0.190 255 N C 1.912 177.478 175.510 0.093 0.000 1.024 255 N CA 1.204 54.406 53.050 0.253 0.000 0.853 255 N CB -0.296 38.374 38.487 0.305 0.000 1.008 255 N HN 0.496 nan 8.380 nan 0.000 0.424 256 A N 1.081 123.938 122.820 0.062 0.000 1.933 256 A HA -0.015 4.305 4.320 0.000 0.000 0.218 256 A C 2.301 179.852 177.584 -0.054 0.000 1.175 256 A CA 1.650 53.668 52.037 -0.031 0.000 0.628 256 A CB -0.721 18.290 19.000 0.019 0.000 0.814 256 A HN 0.358 nan 8.150 nan 0.000 0.444 257 A N -0.347 122.496 122.820 0.037 0.000 1.898 257 A HA 0.031 4.351 4.320 0.000 0.000 0.216 257 A C 2.147 179.711 177.584 -0.034 0.000 1.181 257 A CA 1.383 53.409 52.037 -0.018 0.000 0.620 257 A CB -0.536 18.441 19.000 -0.039 0.000 0.819 257 A HN 0.458 nan 8.150 nan 0.000 0.442 258 L N -0.591 120.645 121.223 0.021 0.000 2.056 258 L HA -0.169 4.171 4.340 0.000 0.000 0.207 258 L C 2.608 179.424 176.870 -0.091 0.000 1.078 258 L CA 1.858 56.723 54.840 0.043 0.000 0.749 258 L CB -0.378 41.798 42.059 0.196 0.000 0.901 258 L HN 0.452 nan 8.230 nan 0.000 0.433 259 K N 0.505 120.653 120.400 -0.419 0.000 2.026 259 K HA -0.192 4.128 4.320 0.000 0.000 0.208 259 K C 2.166 178.594 176.600 -0.286 0.000 1.048 259 K CA 1.370 57.226 56.287 -0.718 0.000 0.929 259 K CB -0.115 31.663 32.500 -1.203 0.000 0.713 259 K HN 0.249 nan 8.250 nan 0.000 0.439 260 A N 1.080 123.781 122.820 -0.198 0.000 1.908 260 A HA -0.138 4.182 4.320 0.000 0.000 0.218 260 A C 2.326 179.868 177.584 -0.070 0.000 1.181 260 A CA 2.001 53.971 52.037 -0.111 0.000 0.627 260 A CB -0.818 18.127 19.000 -0.090 0.000 0.818 260 A HN 0.513 nan 8.150 nan 0.000 0.445 261 A N -0.276 122.509 122.820 -0.058 0.000 1.898 261 A HA 0.208 4.528 4.320 0.000 0.000 0.216 261 A C 2.500 180.087 177.584 0.006 0.000 1.181 261 A CA 1.961 53.986 52.037 -0.021 0.000 0.620 261 A CB -0.994 18.000 19.000 -0.010 0.000 0.819 261 A HN 1.073 nan 8.150 nan 0.000 0.442 262 A N -0.269 122.557 122.820 0.010 0.000 1.972 262 A HA -0.148 4.172 4.320 0.000 0.000 0.219 262 A C 1.864 179.473 177.584 0.043 0.000 1.169 262 A CA 1.618 53.685 52.037 0.050 0.000 0.635 262 A CB -0.413 18.636 19.000 0.081 0.000 0.810 262 A HN 0.638 nan 8.150 nan 0.000 0.446 263 E N -1.063 119.140 120.200 0.005 0.000 2.385 263 E HA 0.127 4.477 4.350 0.000 0.000 0.194 263 E C 1.498 178.105 176.600 0.011 0.000 1.013 263 E CA 0.292 56.698 56.400 0.009 0.000 0.866 263 E CB 0.149 29.839 29.700 -0.017 0.000 0.832 263 E HN 0.591 nan 8.360 nan 0.000 0.500 264 G N 1.279 110.082 108.800 0.005 0.000 2.887 264 G HA2 0.034 3.994 3.960 0.000 0.000 0.210 264 G HA3 0.034 3.994 3.960 0.000 0.000 0.210 264 G C -1.499 173.411 174.900 0.016 0.000 1.964 264 G CA -0.260 44.843 45.100 0.005 0.000 0.738 264 G HN -0.044 nan 8.290 nan 0.000 0.790 265 P HA 0.050 nan 4.420 nan 0.000 0.220 265 P C 1.196 178.517 177.300 0.036 0.000 1.148 265 P CA 0.893 64.006 63.100 0.022 0.000 0.803 265 P CB 0.211 31.919 31.700 0.012 0.000 0.782 266 L N -1.015 120.231 121.223 0.039 0.000 2.741 266 L HA 0.221 4.561 4.340 0.000 0.000 0.237 266 L C 1.147 178.060 176.870 0.073 0.000 1.178 266 L CA -0.480 54.393 54.840 0.054 0.000 0.973 266 L CB -0.231 41.862 42.059 0.057 0.000 1.255 266 L HN -0.108 nan 8.230 nan 0.000 0.498 267 K N 0.657 121.096 120.400 0.065 0.000 2.489 267 K HA 0.156 4.476 4.320 0.000 0.000 0.278 267 K C 1.269 177.915 176.600 0.078 0.000 1.000 267 K CA 1.115 57.456 56.287 0.090 0.000 1.012 267 K CB 0.412 32.950 32.500 0.063 0.000 0.903 267 K HN 0.239 nan 8.250 nan 0.000 0.485 268 G N 3.521 112.397 108.800 0.127 0.000 2.253 268 G HA2 -0.235 3.725 3.960 0.000 0.000 0.251 268 G HA3 -0.235 3.725 3.960 0.000 0.000 0.251 268 G C 0.558 175.425 174.900 -0.054 0.000 0.998 268 G CA 0.306 45.381 45.100 -0.043 0.000 0.621 268 G HN 0.533 nan 8.290 nan 0.000 0.524 269 I N -0.783 119.856 120.570 0.116 0.000 3.345 269 I HA 0.423 4.593 4.170 0.000 0.000 0.258 269 I C 0.950 177.215 176.117 0.247 0.000 1.134 269 I CA 0.273 61.640 61.300 0.113 0.000 1.457 269 I CB -0.702 37.325 38.000 0.044 0.000 1.425 269 I HN 0.219 nan 8.210 nan 0.000 0.461 270 L N 1.654 123.008 121.223 0.219 0.000 2.282 270 L HA 0.714 5.054 4.340 0.000 0.000 0.288 270 L C -0.079 176.866 176.870 0.125 0.000 1.033 270 L CA -0.191 54.751 54.840 0.170 0.000 0.807 270 L CB 1.059 43.187 42.059 0.115 0.000 1.209 270 L HN 0.179 nan 8.230 nan 0.000 0.423 271 A N 4.465 127.253 122.820 -0.054 0.000 2.322 271 A HA 0.697 5.017 4.320 0.000 0.000 0.327 271 A C -1.828 175.783 177.584 0.044 0.000 1.134 271 A CA -0.449 51.452 52.037 -0.226 0.000 0.831 271 A CB 0.983 19.514 19.000 -0.782 0.000 1.288 271 A HN 0.749 nan 8.150 nan 0.000 0.472 272 Y N -0.164 120.092 120.300 -0.073 0.000 2.433 272 Y HA 0.597 5.147 4.550 0.000 0.000 0.337 272 Y C -0.348 175.552 175.900 -0.000 0.000 1.026 272 Y CA -0.088 58.010 58.100 -0.002 0.000 1.037 272 Y CB 2.104 40.573 38.460 0.014 0.000 1.245 272 Y HN 0.822 nan 8.280 nan 0.000 0.443 273 T N 4.202 118.496 114.554 -0.433 0.000 2.909 273 T HA 0.348 4.698 4.350 0.000 0.000 0.299 273 T C -0.284 174.152 174.700 -0.442 0.000 1.073 273 T CA -0.471 61.447 62.100 -0.303 0.000 0.999 273 T CB 1.585 70.374 68.868 -0.131 0.000 1.098 273 T HN 0.868 nan 8.240 nan 0.000 0.477 274 E N 1.512 121.575 120.200 -0.228 0.000 2.501 274 E HA 0.151 4.501 4.350 0.000 0.000 0.201 274 E C -0.577 175.982 176.600 -0.069 0.000 1.016 274 E CA -0.322 55.995 56.400 -0.138 0.000 0.920 274 E CB 0.496 30.177 29.700 -0.032 0.000 1.023 274 E HN 0.540 nan 8.360 nan 0.000 0.474 275 D N 1.730 122.090 120.400 -0.067 0.000 2.344 275 D HA 0.054 4.694 4.640 0.000 0.000 0.244 275 D C -0.076 176.198 176.300 -0.043 0.000 1.134 275 D CA 0.146 54.117 54.000 -0.048 0.000 0.930 275 D CB 0.763 41.532 40.800 -0.052 0.000 1.175 275 D HN -0.039 nan 8.370 nan 0.000 0.437 276 E N 1.145 121.324 120.200 -0.036 0.000 1.964 276 E HA 0.221 4.571 4.350 0.000 0.000 0.264 276 E C 0.001 176.578 176.600 -0.039 0.000 1.120 276 E CA -0.214 56.171 56.400 -0.025 0.000 1.061 276 E CB -0.039 29.647 29.700 -0.022 0.000 1.190 276 E HN 0.374 nan 8.360 nan 0.000 0.459 277 I N -1.048 119.493 120.570 -0.048 0.000 2.918 277 I HA 0.614 4.784 4.170 0.000 0.000 0.316 277 I C 0.240 176.268 176.117 -0.148 0.000 1.001 277 I CA -1.091 60.124 61.300 -0.142 0.000 1.142 277 I CB 1.093 38.940 38.000 -0.256 0.000 1.356 277 I HN 0.024 nan 8.210 nan 0.000 0.524 278 V N 1.027 120.759 119.914 -0.303 0.000 3.156 278 V HA 0.391 4.511 4.120 0.000 0.000 0.310 278 V C 0.835 176.527 176.094 -0.670 0.000 1.234 278 V CA -0.730 61.384 62.300 -0.310 0.000 1.065 278 V CB 1.448 33.205 31.823 -0.111 0.000 1.088 278 V HN 1.050 nan 8.190 nan 0.000 0.451 279 L N -0.025 120.910 121.223 -0.480 0.000 2.043 279 L HA -0.151 4.189 4.340 0.000 0.000 0.212 279 L C 2.604 179.262 176.870 -0.354 0.000 1.075 279 L CA 2.092 56.661 54.840 -0.452 0.000 0.752 279 L CB -0.288 41.739 42.059 -0.053 0.000 0.891 279 L HN 0.872 nan 8.230 nan 0.000 0.432 280 Q N -0.113 119.539 119.800 -0.247 0.000 2.291 280 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 280 Q C 1.632 177.505 176.000 -0.213 0.000 0.976 280 Q CA 1.454 57.141 55.803 -0.193 0.000 0.875 280 Q CB -0.361 28.293 28.738 -0.140 0.000 0.927 280 Q HN 0.680 nan 8.270 nan 0.000 0.450 281 D N 0.268 120.500 120.400 -0.281 0.000 2.348 281 D HA -0.072 4.568 4.640 0.000 0.000 0.216 281 D C 1.581 177.728 176.300 -0.254 0.000 0.970 281 D CA 0.477 54.324 54.000 -0.255 0.000 0.889 281 D CB 0.122 40.754 40.800 -0.280 0.000 0.912 281 D HN 0.413 nan 8.370 nan 0.000 0.524 282 I N -2.596 117.790 120.570 -0.308 0.000 4.018 282 I HA 0.114 4.284 4.170 0.000 0.000 0.337 282 I C 0.286 176.361 176.117 -0.069 0.000 1.327 282 I CA -0.457 60.729 61.300 -0.190 0.000 1.100 282 I CB -0.153 37.702 38.000 -0.242 0.000 1.025 282 I HN -0.384 nan 8.210 nan 0.000 0.396 283 V N 3.368 123.223 119.914 -0.098 0.000 2.585 283 V HA 0.022 4.142 4.120 0.000 0.000 0.296 283 V C 1.234 177.320 176.094 -0.014 0.000 1.035 283 V CA 0.497 62.774 62.300 -0.038 0.000 1.084 283 V CB 0.468 32.217 31.823 -0.124 0.000 0.953 283 V HN 0.727 nan 8.190 nan 0.000 0.483 284 M N 1.459 121.109 119.600 0.084 0.000 2.943 284 M HA -0.179 4.301 4.480 0.000 0.000 0.198 284 M C 0.218 176.495 176.300 -0.039 0.000 0.606 284 M CA 0.767 55.922 55.300 -0.242 0.000 0.744 284 M CB -0.667 31.639 32.600 -0.490 0.000 2.671 284 M HN 0.865 nan 8.290 nan 0.000 0.342 285 D N 1.403 121.890 120.400 0.144 0.000 2.351 285 D HA 0.163 4.803 4.640 0.000 0.000 0.251 285 D C -1.641 174.874 176.300 0.359 0.000 1.137 285 D CA -1.008 53.127 54.000 0.226 0.000 0.879 285 D CB 1.101 42.018 40.800 0.196 0.000 1.181 285 D HN 0.208 nan 8.370 nan 0.000 0.448 286 P HA -0.001 nan 4.420 nan 0.000 0.241 286 P C -0.191 177.116 177.300 0.012 0.000 1.191 286 P CA 0.240 63.425 63.100 0.142 0.000 0.771 286 P CB 0.280 31.990 31.700 0.017 0.000 0.929 287 H N -0.604 118.540 119.070 0.124 0.000 2.607 287 H HA 0.207 4.763 4.556 0.000 0.000 0.367 287 H C 1.665 177.068 175.328 0.126 0.000 1.181 287 H CA 0.449 56.559 56.048 0.103 0.000 1.402 287 H CB 0.674 30.504 29.762 0.114 0.000 1.474 287 H HN -0.155 nan 8.280 nan 0.000 0.596 288 S N 0.033 115.863 115.700 0.216 0.000 2.436 288 S HA 0.000 4.470 4.470 0.000 0.000 0.228 288 S C 0.406 175.109 174.600 0.172 0.000 1.014 288 S CA 0.728 59.024 58.200 0.160 0.000 0.950 288 S CB 0.283 63.532 63.200 0.083 0.000 0.784 288 S HN 0.531 nan 8.310 nan 0.000 0.504 289 S N 0.127 115.953 115.700 0.211 0.000 2.626 289 S HA 0.542 5.012 4.470 0.000 0.000 0.275 289 S C -1.607 173.107 174.600 0.190 0.000 1.175 289 S CA -0.681 57.628 58.200 0.181 0.000 0.982 289 S CB 0.470 63.733 63.200 0.104 0.000 1.093 289 S HN 0.211 nan 8.310 nan 0.000 0.472 290 I N 4.652 125.362 120.570 0.234 0.000 2.437 290 I HA 0.345 4.515 4.170 0.000 0.000 0.279 290 I C -0.274 175.980 176.117 0.227 0.000 1.028 290 I CA -0.862 60.550 61.300 0.187 0.000 1.142 290 I CB 1.798 39.923 38.000 0.209 0.000 1.266 290 I HN 0.310 nan 8.210 nan 0.000 0.461 291 V N 4.799 124.805 119.914 0.153 0.000 2.529 291 V HA -0.016 4.104 4.120 0.000 0.000 0.292 291 V C 0.423 176.543 176.094 0.043 0.000 1.028 291 V CA 0.259 62.637 62.300 0.130 0.000 1.074 291 V CB 0.874 32.806 31.823 0.182 0.000 0.958 291 V HN 0.634 nan 8.190 nan 0.000 0.481 292 D N 4.428 124.889 120.400 0.102 0.000 2.479 292 D HA 0.394 5.034 4.640 0.000 0.000 0.218 292 D C 0.874 177.165 176.300 -0.015 0.000 1.131 292 D CA 0.075 54.122 54.000 0.077 0.000 0.916 292 D CB 1.587 42.508 40.800 0.200 0.000 1.022 292 D HN 0.588 nan 8.370 nan 0.000 0.515 293 A N 4.314 127.030 122.820 -0.173 0.000 1.933 293 A HA -0.166 4.154 4.320 0.000 0.000 0.218 293 A C 1.932 179.509 177.584 -0.013 0.000 1.175 293 A CA 1.124 53.091 52.037 -0.118 0.000 0.628 293 A CB -0.121 18.703 19.000 -0.293 0.000 0.814 293 A HN 0.503 nan 8.150 nan 0.000 0.444 294 K N -0.449 119.932 120.400 -0.032 0.000 2.442 294 K HA 0.086 4.406 4.320 0.000 0.000 0.198 294 K C 1.085 177.677 176.600 -0.013 0.000 1.042 294 K CA 0.610 56.889 56.287 -0.013 0.000 0.958 294 K CB -0.195 32.292 32.500 -0.022 0.000 0.766 294 K HN 0.513 nan 8.250 nan 0.000 0.474 295 L N 0.321 121.537 121.223 -0.012 0.000 2.567 295 L HA 0.048 4.388 4.340 0.000 0.000 0.225 295 L C 0.463 177.418 176.870 0.141 0.000 1.119 295 L CA 0.012 54.835 54.840 -0.028 0.000 0.871 295 L CB -0.084 41.822 42.059 -0.256 0.000 1.036 295 L HN -0.055 nan 8.230 nan 0.000 0.459 296 T N 2.160 116.793 114.554 0.132 0.000 2.888 296 T HA 0.158 4.508 4.350 0.000 0.000 0.301 296 T C 0.279 175.035 174.700 0.093 0.000 1.001 296 T CA 0.174 62.355 62.100 0.135 0.000 1.147 296 T CB 0.734 69.667 68.868 0.109 0.000 0.931 296 T HN 0.011 nan 8.240 nan 0.000 0.541 297 K N 1.290 121.739 120.400 0.082 0.000 2.385 297 K HA 0.801 5.121 4.320 0.000 0.000 0.248 297 K C -0.932 175.672 176.600 0.007 0.000 0.955 297 K CA -0.891 55.423 56.287 0.045 0.000 0.816 297 K CB 2.638 35.173 32.500 0.059 0.000 1.250 297 K HN 0.630 nan 8.250 nan 0.000 0.434 298 A N 2.405 125.219 122.820 -0.010 0.000 2.437 298 A HA 0.611 4.931 4.320 0.000 0.000 0.293 298 A C -1.220 176.346 177.584 -0.030 0.000 1.038 298 A CA -0.692 51.322 52.037 -0.039 0.000 0.708 298 A CB 0.797 19.757 19.000 -0.067 0.000 1.251 298 A HN 0.562 nan 8.150 nan 0.000 0.409 299 L N 3.792 124.995 121.223 -0.033 0.000 2.408 299 L HA 0.534 4.874 4.340 0.000 0.000 0.257 299 L C 1.180 178.029 176.870 -0.036 0.000 1.053 299 L CA 0.369 55.193 54.840 -0.027 0.000 0.922 299 L CB 0.627 42.676 42.059 -0.017 0.000 1.261 299 L HN 1.367 nan 8.230 nan 0.000 0.458 300 G N 3.011 111.786 108.800 -0.042 0.000 2.574 300 G HA2 -0.421 3.539 3.960 0.000 0.000 0.301 300 G HA3 -0.421 3.539 3.960 0.000 0.000 0.301 300 G C 0.775 175.633 174.900 -0.070 0.000 1.166 300 G CA 0.604 45.676 45.100 -0.047 0.000 0.971 300 G HN 0.780 nan 8.290 nan 0.000 0.542 301 N N 1.153 119.817 118.700 -0.060 0.000 2.336 301 N HA 0.154 4.894 4.740 0.000 0.000 0.189 301 N C 1.010 176.477 175.510 -0.071 0.000 1.113 301 N CA 0.865 53.871 53.050 -0.073 0.000 0.858 301 N CB 0.156 38.615 38.487 -0.047 0.000 0.970 301 N HN 0.700 nan 8.380 nan 0.000 0.471 302 M N 2.013 121.577 119.600 -0.059 0.000 2.088 302 M HA 0.291 4.771 4.480 0.000 0.000 0.346 302 M C -0.874 175.392 176.300 -0.057 0.000 1.111 302 M CA -0.763 54.507 55.300 -0.049 0.000 1.017 302 M CB 1.301 33.882 32.600 -0.032 0.000 1.568 302 M HN -0.015 nan 8.290 nan 0.000 0.445 303 V N 2.198 122.073 119.914 -0.065 0.000 3.046 303 V HA 0.738 4.858 4.120 0.000 0.000 0.316 303 V C -1.315 174.746 176.094 -0.055 0.000 1.104 303 V CA -0.906 61.355 62.300 -0.064 0.000 1.006 303 V CB 2.124 33.890 31.823 -0.095 0.000 1.058 303 V HN 0.927 nan 8.190 nan 0.000 0.440 304 K N 1.693 122.068 120.400 -0.042 0.000 2.507 304 K HA 0.790 5.110 4.320 0.000 0.000 0.252 304 K C -1.974 174.594 176.600 -0.052 0.000 0.943 304 K CA -0.520 55.721 56.287 -0.077 0.000 0.808 304 K CB 2.182 34.666 32.500 -0.028 0.000 1.142 304 K HN 0.762 nan 8.250 nan 0.000 0.426 305 V N 4.860 124.688 119.914 -0.143 0.000 2.709 305 V HA 0.529 4.649 4.120 0.000 0.000 0.308 305 V C -1.120 174.855 176.094 -0.198 0.000 1.062 305 V CA -0.807 61.467 62.300 -0.044 0.000 0.901 305 V CB 1.507 33.335 31.823 0.008 0.000 1.003 305 V HN 0.598 nan 8.190 nan 0.000 0.425 306 F N 2.580 122.504 119.950 -0.043 0.000 2.458 306 F HA 0.809 5.336 4.527 0.000 0.000 0.336 306 F C 0.404 176.145 175.800 -0.099 0.000 1.114 306 F CA -0.521 57.410 58.000 -0.116 0.000 0.987 306 F CB 2.052 40.927 39.000 -0.208 0.000 1.130 306 F HN 0.552 nan 8.300 nan 0.000 0.458 307 A N 3.794 126.652 122.820 0.064 0.000 2.357 307 A HA 0.593 4.913 4.320 0.000 0.000 0.295 307 A C -1.513 176.183 177.584 0.187 0.000 1.121 307 A CA -0.680 51.431 52.037 0.123 0.000 0.742 307 A CB 0.313 19.389 19.000 0.126 0.000 1.181 307 A HN 0.810 nan 8.150 nan 0.000 0.454 308 W N 1.210 122.636 121.300 0.210 0.000 2.161 308 W HA 0.544 5.204 4.660 0.000 0.000 0.344 308 W C 0.113 176.836 176.519 0.340 0.000 1.262 308 W CA 0.723 58.187 57.345 0.198 0.000 1.270 308 W CB 0.545 30.054 29.460 0.082 0.000 1.126 308 W HN 0.683 nan 8.180 nan 0.000 0.598 309 Y N -0.943 119.553 120.300 0.325 0.000 2.474 309 Y HA 0.229 4.779 4.550 0.000 0.000 0.326 309 Y C -1.137 174.868 175.900 0.174 0.000 1.160 309 Y CA -1.677 56.553 58.100 0.216 0.000 1.056 309 Y CB 0.779 39.333 38.460 0.156 0.000 1.330 309 Y HN 0.258 nan 8.280 nan 0.000 0.447 310 D N 3.581 124.125 120.400 0.240 0.000 2.374 310 D HA 0.042 4.682 4.640 0.000 0.000 0.240 310 D C 0.742 177.183 176.300 0.235 0.000 1.229 310 D CA -0.045 54.058 54.000 0.172 0.000 0.895 310 D CB 0.611 41.569 40.800 0.264 0.000 1.046 310 D HN 0.813 nan 8.370 nan 0.000 0.498 311 N N 3.340 122.094 118.700 0.091 0.000 2.348 311 N HA -0.185 4.555 4.740 0.000 0.000 0.185 311 N C 0.763 176.424 175.510 0.251 0.000 1.019 311 N CA 0.928 54.094 53.050 0.193 0.000 0.880 311 N CB 0.208 38.708 38.487 0.021 0.000 0.965 311 N HN 0.555 nan 8.380 nan 0.000 0.437 312 E N 0.052 120.417 120.200 0.275 0.000 2.035 312 E HA -0.017 4.333 4.350 0.000 0.000 0.191 312 E C 1.670 178.460 176.600 0.316 0.000 0.966 312 E CA 0.088 56.683 56.400 0.324 0.000 0.823 312 E CB -0.281 29.670 29.700 0.418 0.000 0.791 312 E HN 0.315 nan 8.360 nan 0.000 0.459 313 W N 1.632 123.010 121.300 0.130 0.000 2.381 313 W HA -0.089 4.571 4.660 0.000 0.000 0.301 313 W C 2.026 178.559 176.519 0.022 0.000 1.205 313 W CA 1.723 59.039 57.345 -0.047 0.000 1.285 313 W CB -0.169 29.205 29.460 -0.143 0.000 1.133 313 W HN 0.159 nan 8.180 nan 0.000 0.521 314 G N -0.589 108.363 108.800 0.253 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 1.258 176.203 174.900 0.075 0.000 1.171 314 G CA 1.155 46.354 45.100 0.165 0.000 0.775 314 G HN 0.376 nan 8.290 nan 0.000 0.543 315 Y N 1.994 122.322 120.300 0.047 0.000 2.181 315 Y HA 0.043 4.593 4.550 0.000 0.000 0.288 315 Y C 2.909 178.763 175.900 -0.077 0.000 1.146 315 Y CA 1.276 59.383 58.100 0.013 0.000 1.164 315 Y CB -0.288 38.218 38.460 0.076 0.000 0.982 315 Y HN 0.248 nan 8.280 nan 0.000 0.515 316 A N 0.333 123.093 122.820 -0.100 0.000 1.933 316 A HA -0.212 4.108 4.320 0.000 0.000 0.218 316 A C 2.135 179.470 177.584 -0.415 0.000 1.175 316 A CA 1.778 53.650 52.037 -0.275 0.000 0.628 316 A CB -0.765 18.037 19.000 -0.331 0.000 0.814 316 A HN 0.621 nan 8.150 nan 0.000 0.444 317 N N -0.567 117.861 118.700 -0.452 0.000 2.166 317 N HA -0.124 4.616 4.740 0.000 0.000 0.186 317 N C 1.784 177.106 175.510 -0.315 0.000 1.019 317 N CA 0.915 53.727 53.050 -0.398 0.000 0.856 317 N CB -0.210 38.068 38.487 -0.348 0.000 0.993 317 N HN 0.301 nan 8.380 nan 0.000 0.426 318 R N 0.886 121.192 120.500 -0.323 0.000 2.092 318 R HA 0.001 4.341 4.340 0.000 0.000 0.231 318 R C 2.264 178.345 176.300 -0.365 0.000 1.119 318 R CA 0.456 56.360 56.100 -0.326 0.000 0.970 318 R CB -1.058 29.043 30.300 -0.332 0.000 0.864 318 R HN 0.116 nan 8.270 nan 0.000 0.440 319 V N 1.322 120.964 119.914 -0.453 0.000 2.343 319 V HA -0.214 3.906 4.120 0.000 0.000 0.247 319 V C 2.546 178.492 176.094 -0.246 0.000 1.051 319 V CA 1.872 63.963 62.300 -0.349 0.000 1.036 319 V CB -0.899 30.740 31.823 -0.307 0.000 0.654 319 V HN 0.301 nan 8.190 nan 0.000 0.451 320 A N -0.076 122.595 122.820 -0.248 0.000 1.902 320 A HA -0.255 4.065 4.320 0.000 0.000 0.217 320 A C 1.980 179.452 177.584 -0.188 0.000 1.181 320 A CA 2.036 53.951 52.037 -0.204 0.000 0.623 320 A CB -0.630 18.235 19.000 -0.226 0.000 0.818 320 A HN 0.542 nan 8.150 nan 0.000 0.443 321 D N -0.481 119.795 120.400 -0.207 0.000 2.117 321 D HA -0.129 4.511 4.640 0.000 0.000 0.197 321 D C 1.806 177.997 176.300 -0.181 0.000 0.987 321 D CA 1.234 55.121 54.000 -0.188 0.000 0.829 321 D CB -0.388 40.288 40.800 -0.206 0.000 0.961 321 D HN 0.355 nan 8.370 nan 0.000 0.460 322 L N 0.531 121.635 121.223 -0.198 0.000 2.093 322 L HA -0.093 4.247 4.340 0.000 0.000 0.208 322 L C 2.187 178.939 176.870 -0.198 0.000 1.085 322 L CA 1.143 55.862 54.840 -0.202 0.000 0.755 322 L CB -0.438 41.499 42.059 -0.203 0.000 0.904 322 L HN -0.140 nan 8.230 nan 0.000 0.435 323 V N -0.059 119.753 119.914 -0.170 0.000 2.287 323 V HA -0.307 3.813 4.120 0.000 0.000 0.248 323 V C 2.535 178.557 176.094 -0.121 0.000 1.053 323 V CA 2.146 64.362 62.300 -0.140 0.000 1.027 323 V CB -0.626 31.127 31.823 -0.118 0.000 0.646 323 V HN 0.513 nan 8.190 nan 0.000 0.447 324 E N -0.421 119.709 120.200 -0.117 0.000 2.106 324 E HA -0.214 4.136 4.350 0.000 0.000 0.192 324 E C 2.132 178.687 176.600 -0.076 0.000 0.984 324 E CA 1.211 57.558 56.400 -0.089 0.000 0.806 324 E CB -0.195 29.452 29.700 -0.089 0.000 0.750 324 E HN 0.453 nan 8.360 nan 0.000 0.458 325 L N 0.858 122.021 121.223 -0.100 0.000 2.017 325 L HA -0.155 4.185 4.340 0.000 0.000 0.208 325 L C 2.235 179.057 176.870 -0.080 0.000 1.073 325 L CA 1.424 56.219 54.840 -0.075 0.000 0.745 325 L CB -0.418 41.584 42.059 -0.096 0.000 0.894 325 L HN -0.096 nan 8.230 nan 0.000 0.432 326 V N -0.266 119.538 119.914 -0.183 0.000 2.343 326 V HA -0.294 3.826 4.120 0.000 0.000 0.247 326 V C 2.580 178.672 176.094 -0.004 0.000 1.051 326 V CA 2.009 64.216 62.300 -0.154 0.000 1.036 326 V CB -0.548 31.139 31.823 -0.226 0.000 0.654 326 V HN 0.454 nan 8.190 nan 0.000 0.451 327 L N -0.458 120.747 121.223 -0.029 0.000 2.093 327 L HA -0.160 4.180 4.340 0.000 0.000 0.208 327 L C 2.696 179.575 176.870 0.016 0.000 1.085 327 L CA 1.730 56.567 54.840 -0.005 0.000 0.755 327 L CB -0.553 41.492 42.059 -0.023 0.000 0.904 327 L HN 0.258 nan 8.230 nan 0.000 0.435 328 R N 0.286 120.795 120.500 0.015 0.000 2.092 328 R HA -0.126 4.214 4.340 0.000 0.000 0.231 328 R C 2.114 178.446 176.300 0.053 0.000 1.119 328 R CA 1.074 57.190 56.100 0.026 0.000 0.970 328 R CB 0.123 30.435 30.300 0.020 0.000 0.864 328 R HN 0.107 nan 8.270 nan 0.000 0.440 329 K N -0.044 120.413 120.400 0.095 0.000 2.366 329 K HA 0.114 4.434 4.320 0.000 0.000 0.198 329 K C 0.773 177.432 176.600 0.100 0.000 1.044 329 K CA 0.916 57.279 56.287 0.127 0.000 0.973 329 K CB 0.243 32.899 32.500 0.260 0.000 0.767 329 K HN 0.462 nan 8.250 nan 0.000 0.475 330 G N 0.000 108.854 108.800 0.091 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 45.139 45.100 0.065 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925