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 2b3s_1_A DATA FIRST_RESID 2 DATA SEQUENCE QYEDGKQYTT LEKPVAGAPQ VLEFFSFFCG HAYQFEEVLH ISDNVKKKLP DATA SEQUENCE EGVKMTKYHV NFMGGDLGKD LTQAWAVAMA LGVEDKVTVP LFEGVQKTQT DATA SEQUENCE IRSASDIRDV FINAGIKGEE YDAAWNSFVV KSLVAQQEKA AADVQLRGVP DATA SEQUENCE AMFVNGKYQL NPQGMDTSNM DVFVQQYADT VKYLSEK 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.681 176.000 -0.531 0.000 1.003 2 Q CA 0.000 55.435 55.803 -0.614 0.000 1.022 2 Q CB 0.000 28.451 28.738 -0.478 0.000 1.108 3 Y N 1.048 121.157 120.300 -0.317 0.000 2.393 3 Y HA 0.488 5.041 4.550 0.005 0.000 0.338 3 Y C 0.200 175.985 175.900 -0.192 0.000 1.029 3 Y CA 0.125 57.999 58.100 -0.377 0.000 1.239 3 Y CB 0.812 38.632 38.460 -1.067 0.000 1.170 3 Y HN 0.151 nan 8.280 nan 0.000 0.515 4 E N 1.390 121.602 120.200 0.020 0.000 2.356 4 E HA 0.133 4.486 4.350 0.005 0.000 0.275 4 E C -1.704 174.607 176.600 -0.482 0.000 0.904 4 E CA -1.260 55.100 56.400 -0.067 0.000 0.757 4 E CB 2.132 31.780 29.700 -0.086 0.000 1.232 4 E HN 0.507 nan 8.360 nan 0.000 0.442 5 D N 0.175 120.267 120.400 -0.513 0.000 2.493 5 D HA 0.183 4.826 4.640 0.005 0.000 0.240 5 D C 1.043 177.108 176.300 -0.392 0.000 1.142 5 D CA 2.238 55.805 54.000 -0.722 0.000 0.872 5 D CB 0.600 41.314 40.800 -0.142 0.000 1.173 5 D HN 0.652 nan 8.370 nan 0.000 0.467 6 G N 3.666 112.243 108.800 -0.371 0.000 2.317 6 G HA2 -0.336 3.627 3.960 0.005 0.000 0.227 6 G HA3 -0.336 3.627 3.960 0.005 0.000 0.227 6 G C 1.034 175.832 174.900 -0.170 0.000 1.042 6 G CA 0.700 45.688 45.100 -0.187 0.000 0.623 6 G HN 0.639 nan 8.290 nan 0.000 0.509 7 K N -0.161 120.109 120.400 -0.217 0.000 2.139 7 K HA 0.248 4.571 4.320 0.005 0.000 0.217 7 K C 2.335 178.878 176.600 -0.094 0.000 1.025 7 K CA 1.023 57.232 56.287 -0.130 0.000 0.947 7 K CB -0.059 32.376 32.500 -0.109 0.000 0.897 7 K HN 0.226 nan 8.250 nan 0.000 0.457 8 Q N -0.680 119.080 119.800 -0.066 0.000 2.369 8 Q HA -0.003 4.340 4.340 0.005 0.000 0.206 8 Q C -0.661 175.414 176.000 0.124 0.000 0.963 8 Q CA 0.953 56.797 55.803 0.070 0.000 0.894 8 Q CB 0.159 29.030 28.738 0.222 0.000 0.965 8 Q HN 0.395 nan 8.270 nan 0.000 0.475 9 Y N -4.294 116.009 120.300 0.005 0.000 2.677 9 Y HA 0.614 5.167 4.550 0.005 0.000 0.334 9 Y C -0.896 175.037 175.900 0.055 0.000 1.196 9 Y CA -1.403 56.702 58.100 0.008 0.000 1.059 9 Y CB 0.622 39.089 38.460 0.012 0.000 1.315 9 Y HN -0.146 nan 8.280 nan 0.000 0.455 10 T N -1.130 113.556 114.554 0.220 0.000 2.930 10 T HA 0.737 5.090 4.350 0.005 0.000 0.290 10 T C -0.888 174.053 174.700 0.402 0.000 1.052 10 T CA -0.874 61.333 62.100 0.178 0.000 1.017 10 T CB 1.746 70.664 68.868 0.083 0.000 1.137 10 T HN 0.754 nan 8.240 nan 0.000 0.511 11 T N 2.632 117.375 114.554 0.314 0.000 2.771 11 T HA 0.480 4.833 4.350 0.005 0.000 0.281 11 T C 0.215 174.994 174.700 0.132 0.000 0.982 11 T CA -0.712 61.561 62.100 0.288 0.000 0.978 11 T CB 0.510 69.562 68.868 0.307 0.000 0.930 11 T HN 0.493 nan 8.240 nan 0.000 0.447 12 L N 3.410 124.674 121.223 0.069 0.000 2.456 12 L HA 0.164 4.507 4.340 0.005 0.000 0.272 12 L C 1.820 178.698 176.870 0.013 0.000 1.189 12 L CA -0.124 54.746 54.840 0.051 0.000 0.846 12 L CB 0.546 42.622 42.059 0.029 0.000 1.111 12 L HN 0.807 nan 8.230 nan 0.000 0.475 13 E N 2.085 122.296 120.200 0.018 0.000 2.112 13 E HA -0.075 4.278 4.350 0.005 0.000 0.190 13 E C -0.050 176.545 176.600 -0.008 0.000 0.979 13 E CA 0.973 57.379 56.400 0.010 0.000 0.814 13 E CB 0.121 29.828 29.700 0.012 0.000 0.762 13 E HN 0.482 nan 8.360 nan 0.000 0.460 14 K N 2.066 122.456 120.400 -0.017 0.000 2.473 14 K HA 0.289 4.612 4.320 0.005 0.000 0.246 14 K C -2.621 173.952 176.600 -0.044 0.000 1.011 14 K CA -1.877 54.393 56.287 -0.029 0.000 0.984 14 K CB 1.637 34.121 32.500 -0.027 0.000 1.250 14 K HN -0.111 nan 8.250 nan 0.000 0.454 15 P HA -0.046 nan 4.420 nan 0.000 0.267 15 P C -0.594 176.667 177.300 -0.065 0.000 1.200 15 P CA -0.394 62.657 63.100 -0.080 0.000 0.772 15 P CB 0.573 32.214 31.700 -0.098 0.000 0.855 16 V N 2.215 122.087 119.914 -0.070 0.000 2.364 16 V HA 0.442 4.565 4.120 0.005 0.000 0.272 16 V C 0.642 176.710 176.094 -0.044 0.000 1.036 16 V CA -0.735 61.532 62.300 -0.055 0.000 0.880 16 V CB 0.503 32.288 31.823 -0.063 0.000 0.991 16 V HN 0.697 nan 8.190 nan 0.000 0.460 17 A N 3.903 126.702 122.820 -0.034 0.000 2.388 17 A HA 0.609 4.932 4.320 0.005 0.000 0.257 17 A C 1.419 178.994 177.584 -0.015 0.000 1.095 17 A CA 0.486 52.508 52.037 -0.025 0.000 0.791 17 A CB 0.122 19.109 19.000 -0.021 0.000 1.029 17 A HN 2.072 nan 8.150 nan 0.000 0.489 18 G N 0.152 108.945 108.800 -0.012 0.000 2.159 18 G HA2 0.136 4.099 3.960 0.005 0.000 0.256 18 G HA3 0.136 4.099 3.960 0.005 0.000 0.256 18 G C 0.605 175.507 174.900 0.003 0.000 0.977 18 G CA 0.507 45.606 45.100 -0.002 0.000 0.652 18 G HN 2.119 nan 8.290 nan 0.000 0.531 19 A N 0.432 123.249 122.820 -0.006 0.000 2.386 19 A HA 0.686 5.009 4.320 0.005 0.000 0.248 19 A C -0.894 176.680 177.584 -0.016 0.000 1.082 19 A CA -0.447 51.587 52.037 -0.005 0.000 0.789 19 A CB 0.040 19.028 19.000 -0.020 0.000 1.025 19 A HN 0.244 nan 8.150 nan 0.000 0.490 20 P HA 0.021 nan 4.420 nan 0.000 0.269 20 P C 0.614 177.886 177.300 -0.045 0.000 1.211 20 P CA -0.087 62.977 63.100 -0.059 0.000 0.781 20 P CB 0.417 32.028 31.700 -0.149 0.000 0.877 21 Q N 0.652 120.428 119.800 -0.040 0.000 2.119 21 Q HA -0.021 4.322 4.340 0.005 0.000 0.201 21 Q C -0.353 175.634 176.000 -0.022 0.000 0.972 21 Q CA 1.130 56.917 55.803 -0.028 0.000 0.847 21 Q CB 0.206 28.926 28.738 -0.030 0.000 0.903 21 Q HN 0.238 nan 8.270 nan 0.000 0.433 22 V N 1.793 121.684 119.914 -0.039 0.000 2.488 22 V HA 0.308 4.431 4.120 0.005 0.000 0.293 22 V C -1.394 174.655 176.094 -0.075 0.000 1.027 22 V CA -0.782 61.500 62.300 -0.029 0.000 0.862 22 V CB 1.620 33.425 31.823 -0.030 0.000 1.008 22 V HN 0.186 nan 8.190 nan 0.000 0.428 23 L N 4.445 125.636 121.223 -0.052 0.000 2.349 23 L HA 0.664 5.007 4.340 0.005 0.000 0.278 23 L C -0.348 176.463 176.870 -0.099 0.000 0.996 23 L CA 0.029 54.751 54.840 -0.196 0.000 0.825 23 L CB 1.609 43.514 42.059 -0.256 0.000 1.243 23 L HN 0.789 nan 8.230 nan 0.000 0.412 24 E N 3.973 124.049 120.200 -0.208 0.000 2.183 24 E HA 0.443 4.796 4.350 0.005 0.000 0.271 24 E C -1.593 174.899 176.600 -0.179 0.000 0.919 24 E CA -0.618 55.741 56.400 -0.068 0.000 0.781 24 E CB 1.110 30.785 29.700 -0.042 0.000 1.140 24 E HN 0.517 nan 8.360 nan 0.000 0.402 25 F N 4.020 124.084 119.950 0.190 0.000 2.492 25 F HA 0.537 5.067 4.527 0.004 0.000 0.327 25 F C -0.148 175.766 175.800 0.189 0.000 1.079 25 F CA -0.669 57.451 58.000 0.199 0.000 0.967 25 F CB 1.185 40.288 39.000 0.172 0.000 1.169 25 F HN 0.413 nan 8.300 nan 0.000 0.472 26 F N -0.192 119.800 119.950 0.069 0.000 2.686 26 F HA 0.751 5.280 4.527 0.004 0.000 0.311 26 F C -1.234 174.475 175.800 -0.151 0.000 1.128 26 F CA -0.883 57.061 58.000 -0.093 0.000 0.946 26 F CB 1.683 40.513 39.000 -0.283 0.000 1.336 26 F HN 0.343 nan 8.300 nan 0.000 0.457 27 S N 1.352 116.854 115.700 -0.331 0.000 2.536 27 S HA 0.503 4.976 4.470 0.005 0.000 0.287 27 S C -0.149 174.412 174.600 -0.066 0.000 1.101 27 S CA -0.666 57.298 58.200 -0.393 0.000 0.950 27 S CB 0.973 64.237 63.200 0.107 0.000 1.056 27 S HN 0.694 nan 8.310 nan 0.000 0.481 28 F N 2.063 122.043 119.950 0.050 0.000 2.546 28 F HA 0.127 4.658 4.527 0.005 0.000 0.298 28 F C 0.825 176.350 175.800 -0.458 0.000 1.120 28 F CA 0.733 58.590 58.000 -0.239 0.000 1.456 28 F CB -0.004 38.685 39.000 -0.518 0.000 1.088 28 F HN 0.572 nan 8.300 nan 0.000 0.572 29 F N -1.687 118.390 119.950 0.211 0.000 2.693 29 F HA 0.190 4.718 4.527 0.002 0.000 0.303 29 F C 0.714 176.421 175.800 -0.154 0.000 1.097 29 F CA -0.486 57.522 58.000 0.014 0.000 1.330 29 F CB -0.060 38.913 39.000 -0.044 0.000 1.067 29 F HN -0.159 nan 8.300 nan 0.000 0.565 30 C N 1.560 120.889 119.300 0.049 0.000 2.319 30 C HA 0.828 5.290 4.460 0.005 0.000 0.323 30 C C 0.326 175.338 174.990 0.036 0.000 1.277 30 C CA 0.032 59.034 59.018 -0.027 0.000 1.517 30 C CB -0.232 27.551 27.740 0.072 0.000 2.206 30 C HN 0.800 nan 8.230 nan 0.000 0.486 31 G N 5.063 113.830 108.800 -0.055 0.000 2.629 31 G HA2 0.040 4.003 3.960 0.005 0.000 0.686 31 G HA3 0.040 4.003 3.960 0.005 0.000 0.686 31 G C -0.861 173.988 174.900 -0.085 0.000 1.232 31 G CA -0.785 44.261 45.100 -0.090 0.000 0.803 31 G HN 1.098 nan 8.290 nan 0.000 0.638 32 H N 0.477 119.480 119.070 -0.112 0.000 2.852 32 H HA 0.420 4.978 4.556 0.003 0.000 0.362 32 H C 1.900 177.173 175.328 -0.092 0.000 1.122 32 H CA 0.716 56.713 56.048 -0.085 0.000 1.419 32 H CB 1.178 30.874 29.762 -0.110 0.000 1.401 32 H HN 0.975 nan 8.280 nan 0.000 0.609 33 A N 3.522 126.485 122.820 0.238 0.000 1.917 33 A HA -0.263 4.060 4.320 0.005 0.000 0.219 33 A C 2.160 179.863 177.584 0.199 0.000 1.182 33 A CA 2.057 54.256 52.037 0.271 0.000 0.633 33 A CB -1.188 18.093 19.000 0.469 0.000 0.819 33 A HN 0.875 nan 8.150 nan 0.000 0.448 34 Y N -0.414 119.994 120.300 0.179 0.000 2.293 34 Y HA -0.117 4.435 4.550 0.003 0.000 0.291 34 Y C 2.125 178.087 175.900 0.103 0.000 1.137 34 Y CA 1.480 59.657 58.100 0.128 0.000 1.202 34 Y CB -0.635 37.874 38.460 0.082 0.000 0.990 34 Y HN 0.383 nan 8.280 nan 0.000 0.537 35 Q N -0.147 119.273 119.800 -0.634 0.000 2.049 35 Q HA -0.101 4.242 4.340 0.005 0.000 0.198 35 Q C 2.095 177.989 176.000 -0.176 0.000 0.971 35 Q CA 1.658 57.199 55.803 -0.437 0.000 0.833 35 Q CB -0.431 28.014 28.738 -0.489 0.000 0.896 35 Q HN 0.597 nan 8.270 nan 0.000 0.434 36 F N 2.100 121.868 119.950 -0.303 0.000 2.095 36 F HA -0.238 4.293 4.527 0.008 0.000 0.298 36 F C 1.886 177.501 175.800 -0.308 0.000 1.104 36 F CA 1.708 59.485 58.000 -0.371 0.000 1.232 36 F CB 0.126 38.706 39.000 -0.699 0.000 0.987 36 F HN 0.041 nan 8.300 nan 0.000 0.475 37 E N -0.220 119.984 120.200 0.007 0.000 2.150 37 E HA -0.205 4.148 4.350 0.005 0.000 0.193 37 E C 2.074 178.686 176.600 0.019 0.000 0.985 37 E CA 1.245 57.689 56.400 0.074 0.000 0.814 37 E CB -0.218 29.613 29.700 0.218 0.000 0.752 37 E HN 0.591 nan 8.360 nan 0.000 0.466 38 E N 0.386 120.591 120.200 0.008 0.000 2.051 38 E HA -0.176 4.177 4.350 0.005 0.000 0.192 38 E C 2.223 178.810 176.600 -0.022 0.000 0.991 38 E CA 1.240 57.658 56.400 0.030 0.000 0.799 38 E CB 0.033 29.764 29.700 0.052 0.000 0.748 38 E HN 0.082 nan 8.360 nan 0.000 0.449 39 V N 1.275 121.099 119.914 -0.149 0.000 2.332 39 V HA -0.255 3.868 4.120 0.005 0.000 0.248 39 V C 2.288 178.204 176.094 -0.297 0.000 1.055 39 V CA 1.228 63.380 62.300 -0.246 0.000 1.038 39 V CB -0.396 31.213 31.823 -0.356 0.000 0.651 39 V HN 0.209 nan 8.190 nan 0.000 0.450 40 L N -0.157 120.870 121.223 -0.326 0.000 2.012 40 L HA -0.190 4.152 4.340 0.005 0.000 0.210 40 L C 2.482 179.283 176.870 -0.115 0.000 1.073 40 L CA 2.382 57.078 54.840 -0.239 0.000 0.748 40 L CB -1.215 40.757 42.059 -0.145 0.000 0.891 40 L HN 0.561 nan 8.230 nan 0.000 0.431 41 H N -0.808 118.191 119.070 -0.119 0.000 2.352 41 H HA -0.165 4.394 4.556 0.005 0.000 0.299 41 H C 2.176 177.426 175.328 -0.131 0.000 1.097 41 H CA 2.150 58.147 56.048 -0.085 0.000 1.311 41 H CB -0.095 29.641 29.762 -0.043 0.000 1.377 41 H HN 0.345 nan 8.280 nan 0.000 0.504 42 I N -0.758 119.682 120.570 -0.218 0.000 2.252 42 I HA -0.250 3.923 4.170 0.005 0.000 0.245 42 I C 2.741 178.623 176.117 -0.391 0.000 1.102 42 I CA 1.343 62.421 61.300 -0.369 0.000 1.385 42 I CB -0.453 37.301 38.000 -0.410 0.000 1.064 42 I HN 0.313 nan 8.210 nan 0.000 0.414 43 S N 0.502 116.012 115.700 -0.316 0.000 2.368 43 S HA -0.209 4.264 4.470 0.005 0.000 0.225 43 S C 1.730 176.208 174.600 -0.204 0.000 1.030 43 S CA 1.706 59.754 58.200 -0.253 0.000 0.999 43 S CB -0.273 62.783 63.200 -0.240 0.000 0.844 43 S HN 0.368 nan 8.310 nan 0.000 0.459 44 D N 0.965 121.242 120.400 -0.206 0.000 2.178 44 D HA -0.025 4.618 4.640 0.005 0.000 0.202 44 D C 1.725 177.910 176.300 -0.192 0.000 0.974 44 D CA 0.917 54.819 54.000 -0.163 0.000 0.841 44 D CB -0.636 40.089 40.800 -0.124 0.000 0.953 44 D HN 0.553 nan 8.370 nan 0.000 0.478 45 N N -0.320 118.201 118.700 -0.299 0.000 2.270 45 N HA -0.072 4.671 4.740 0.005 0.000 0.181 45 N C 1.856 177.261 175.510 -0.174 0.000 1.016 45 N CA 0.187 53.076 53.050 -0.268 0.000 0.870 45 N CB 0.422 38.666 38.487 -0.404 0.000 0.979 45 N HN -0.079 nan 8.380 nan 0.000 0.431 46 V N 1.529 121.338 119.914 -0.175 0.000 2.358 46 V HA -0.227 3.896 4.120 0.005 0.000 0.246 46 V C 1.978 178.029 176.094 -0.072 0.000 1.047 46 V CA 1.571 63.814 62.300 -0.094 0.000 1.035 46 V CB -0.382 31.401 31.823 -0.066 0.000 0.658 46 V HN 0.267 nan 8.190 nan 0.000 0.452 47 K N 0.187 120.536 120.400 -0.084 0.000 2.001 47 K HA -0.255 4.068 4.320 0.005 0.000 0.214 47 K C 2.273 178.842 176.600 -0.053 0.000 1.050 47 K CA 1.853 58.103 56.287 -0.062 0.000 0.934 47 K CB -0.327 32.135 32.500 -0.062 0.000 0.718 47 K HN 0.335 nan 8.250 nan 0.000 0.443 48 K N 0.961 121.323 120.400 -0.063 0.000 2.113 48 K HA -0.184 4.139 4.320 0.005 0.000 0.208 48 K C 1.654 178.231 176.600 -0.039 0.000 1.047 48 K CA 1.625 57.883 56.287 -0.050 0.000 0.928 48 K CB 0.016 32.480 32.500 -0.059 0.000 0.716 48 K HN 0.074 nan 8.250 nan 0.000 0.446 49 K N 0.142 120.517 120.400 -0.042 0.000 2.374 49 K HA 0.162 4.485 4.320 0.005 0.000 0.196 49 K C 0.173 176.758 176.600 -0.024 0.000 1.023 49 K CA -0.221 56.049 56.287 -0.028 0.000 1.103 49 K CB 0.326 32.810 32.500 -0.026 0.000 0.848 49 K HN 0.006 nan 8.250 nan 0.000 0.528 50 L N 2.488 123.693 121.223 -0.029 0.000 2.479 50 L HA 0.075 4.417 4.340 0.005 0.000 0.270 50 L C -1.972 174.883 176.870 -0.026 0.000 1.236 50 L CA -1.692 53.130 54.840 -0.030 0.000 0.823 50 L CB -0.066 41.973 42.059 -0.032 0.000 1.098 50 L HN -0.034 nan 8.230 nan 0.000 0.500 51 P HA 0.124 nan 4.420 nan 0.000 0.284 51 P C -0.981 176.305 177.300 -0.022 0.000 1.253 51 P CA -0.642 62.444 63.100 -0.024 0.000 0.800 51 P CB 0.726 32.410 31.700 -0.028 0.000 0.961 52 E N 1.712 121.902 120.200 -0.018 0.000 2.652 52 E HA 0.192 4.545 4.350 0.005 0.000 0.255 52 E C 1.291 177.880 176.600 -0.017 0.000 0.952 52 E CA 1.730 58.120 56.400 -0.016 0.000 0.947 52 E CB -0.761 28.932 29.700 -0.012 0.000 0.912 52 E HN 0.773 nan 8.360 nan 0.000 0.489 53 G N 2.693 111.483 108.800 -0.017 0.000 2.279 53 G HA2 -0.256 3.707 3.960 0.005 0.000 0.223 53 G HA3 -0.256 3.707 3.960 0.005 0.000 0.223 53 G C 0.037 174.925 174.900 -0.021 0.000 1.015 53 G CA -0.099 44.991 45.100 -0.017 0.000 0.621 53 G HN 0.668 nan 8.290 nan 0.000 0.506 54 V N 2.813 122.713 119.914 -0.025 0.000 2.470 54 V HA 0.370 4.493 4.120 0.005 0.000 0.276 54 V C 0.752 176.829 176.094 -0.028 0.000 1.040 54 V CA 0.240 62.523 62.300 -0.029 0.000 1.008 54 V CB 1.213 33.015 31.823 -0.035 0.000 0.990 54 V HN 0.339 nan 8.190 nan 0.000 0.477 55 K N 4.602 124.985 120.400 -0.028 0.000 2.110 55 K HA 0.606 4.929 4.320 0.005 0.000 0.263 55 K C -0.526 176.052 176.600 -0.037 0.000 0.975 55 K CA -0.636 55.634 56.287 -0.028 0.000 0.895 55 K CB 1.703 34.189 32.500 -0.023 0.000 1.060 55 K HN 0.549 nan 8.250 nan 0.000 0.448 56 M N 1.494 121.071 119.600 -0.037 0.000 2.268 56 M HA 0.224 4.707 4.480 0.005 0.000 0.344 56 M C -1.011 175.257 176.300 -0.054 0.000 1.106 56 M CA -0.227 55.044 55.300 -0.048 0.000 1.010 56 M CB 1.863 34.437 32.600 -0.043 0.000 1.649 56 M HN 0.479 nan 8.290 nan 0.000 0.443 57 T N 4.029 118.521 114.554 -0.103 0.000 2.807 57 T HA 0.438 4.791 4.350 0.005 0.000 0.279 57 T C -0.939 173.640 174.700 -0.203 0.000 0.993 57 T CA -0.760 61.251 62.100 -0.150 0.000 0.970 57 T CB 1.455 70.164 68.868 -0.266 0.000 0.950 57 T HN 0.526 nan 8.240 nan 0.000 0.441 58 K N 2.660 123.051 120.400 -0.015 0.000 2.426 58 K HA 0.516 4.839 4.320 0.005 0.000 0.254 58 K C -1.655 175.254 176.600 0.515 0.000 0.936 58 K CA -0.696 55.663 56.287 0.120 0.000 0.801 58 K CB 1.060 33.680 32.500 0.201 0.000 1.139 58 K HN 0.439 nan 8.250 nan 0.000 0.424 59 Y N 1.678 122.083 120.300 0.176 0.000 2.468 59 Y HA 0.271 4.824 4.550 0.004 0.000 0.342 59 Y C 0.298 176.287 175.900 0.149 0.000 1.021 59 Y CA -1.234 57.000 58.100 0.223 0.000 1.079 59 Y CB 1.206 39.632 38.460 -0.058 0.000 1.226 59 Y HN 0.549 nan 8.280 nan 0.000 0.460 60 H N 1.671 120.796 119.070 0.091 0.000 2.482 60 H HA 0.647 5.205 4.556 0.004 0.000 0.344 60 H C -1.431 173.854 175.328 -0.073 0.000 1.151 60 H CA -0.349 55.434 56.048 -0.440 0.000 1.300 60 H CB 1.560 31.029 29.762 -0.488 0.000 1.494 60 H HN 0.439 nan 8.280 nan 0.000 0.542 61 V N 4.868 124.250 119.914 -0.887 0.000 2.588 61 V HA 0.007 4.130 4.120 0.005 0.000 0.304 61 V C 1.133 176.986 176.094 -0.402 0.000 1.042 61 V CA -0.875 61.176 62.300 -0.415 0.000 0.877 61 V CB 1.661 33.351 31.823 -0.220 0.000 0.996 61 V HN 0.808 nan 8.190 nan 0.000 0.425 62 N N 2.873 121.545 118.700 -0.046 0.000 2.120 62 N HA -0.129 4.614 4.740 0.005 0.000 0.188 62 N C 1.350 176.966 175.510 0.178 0.000 1.024 62 N CA 2.313 55.447 53.050 0.140 0.000 0.852 62 N CB -0.152 38.390 38.487 0.092 0.000 1.003 62 N HN 0.809 nan 8.380 nan 0.000 0.424 63 F N -1.572 118.342 119.950 -0.059 0.000 2.532 63 F HA -0.337 4.195 4.527 0.008 0.000 0.720 63 F C 1.286 177.037 175.800 -0.082 0.000 0.486 63 F CA 1.636 59.602 58.000 -0.057 0.000 0.788 63 F CB -1.004 38.000 39.000 0.007 0.000 1.642 63 F HN 0.097 nan 8.300 nan 0.000 0.271 64 M N 0.155 119.850 119.600 0.159 0.000 2.356 64 M HA 0.277 4.760 4.480 0.005 0.000 0.262 64 M C 1.304 177.594 176.300 -0.017 0.000 1.097 64 M CA 1.004 56.333 55.300 0.049 0.000 0.991 64 M CB 0.774 33.358 32.600 -0.026 0.000 1.450 64 M HN 0.666 nan 8.290 nan 0.000 0.495 65 G N 0.415 109.204 108.800 -0.019 0.000 2.184 65 G HA2 -0.230 3.733 3.960 0.005 0.000 0.264 65 G HA3 -0.230 3.733 3.960 0.005 0.000 0.264 65 G C 0.413 175.303 174.900 -0.017 0.000 0.975 65 G CA 0.076 45.167 45.100 -0.014 0.000 0.642 65 G HN 0.609 nan 8.290 nan 0.000 0.536 66 G N -0.838 107.933 108.800 -0.049 0.000 2.651 66 G HA2 0.422 4.385 3.960 0.005 0.000 0.260 66 G HA3 0.422 4.385 3.960 0.005 0.000 0.260 66 G C 0.602 175.509 174.900 0.013 0.000 1.216 66 G CA 0.510 45.591 45.100 -0.032 0.000 0.913 66 G HN 0.066 nan 8.290 nan 0.000 0.535 67 D N -0.673 119.748 120.400 0.035 0.000 2.234 67 D HA -0.084 4.559 4.640 0.005 0.000 0.205 67 D C 2.448 178.819 176.300 0.118 0.000 0.962 67 D CA 0.160 54.205 54.000 0.076 0.000 0.855 67 D CB 0.114 40.956 40.800 0.070 0.000 0.951 67 D HN 0.177 nan 8.370 nan 0.000 0.500 68 L N 0.832 122.118 121.223 0.104 0.000 2.017 68 L HA -0.006 4.337 4.340 0.005 0.000 0.208 68 L C 2.192 179.233 176.870 0.285 0.000 1.073 68 L CA 1.957 56.903 54.840 0.177 0.000 0.745 68 L CB -0.907 41.248 42.059 0.160 0.000 0.894 68 L HN 0.044 nan 8.230 nan 0.000 0.432 69 G N -0.914 107.993 108.800 0.177 0.000 2.418 69 G HA2 -0.336 3.626 3.960 0.005 0.000 0.217 69 G HA3 -0.336 3.626 3.960 0.005 0.000 0.217 69 G C 1.721 176.835 174.900 0.356 0.000 1.158 69 G CA 0.911 46.201 45.100 0.317 0.000 0.771 69 G HN 0.436 nan 8.290 nan 0.000 0.545 70 K N 0.255 120.785 120.400 0.218 0.000 2.026 70 K HA -0.124 4.199 4.320 0.005 0.000 0.208 70 K C 1.993 178.720 176.600 0.212 0.000 1.048 70 K CA 1.595 57.992 56.287 0.183 0.000 0.929 70 K CB -0.155 32.417 32.500 0.119 0.000 0.713 70 K HN 0.120 nan 8.250 nan 0.000 0.439 71 D N 0.918 121.479 120.400 0.268 0.000 2.144 71 D HA -0.148 4.495 4.640 0.005 0.000 0.199 71 D C 2.016 178.547 176.300 0.385 0.000 0.984 71 D CA 0.887 55.123 54.000 0.393 0.000 0.834 71 D CB -0.091 40.952 40.800 0.406 0.000 0.955 71 D HN 0.235 nan 8.370 nan 0.000 0.465 72 L N 0.545 121.968 121.223 0.333 0.000 2.083 72 L HA -0.139 4.204 4.340 0.005 0.000 0.209 72 L C 2.462 179.457 176.870 0.208 0.000 1.083 72 L CA 1.039 56.037 54.840 0.264 0.000 0.752 72 L CB -0.350 41.842 42.059 0.222 0.000 0.899 72 L HN 0.006 nan 8.230 nan 0.000 0.433 73 T N -1.464 113.251 114.554 0.270 0.000 2.821 73 T HA -0.250 4.103 4.350 0.005 0.000 0.267 73 T C 1.822 176.641 174.700 0.197 0.000 1.046 73 T CA 1.230 63.525 62.100 0.325 0.000 1.139 73 T CB -0.039 69.038 68.868 0.348 0.000 0.871 73 T HN 0.327 nan 8.240 nan 0.000 0.454 74 Q N 0.411 120.242 119.800 0.051 0.000 2.119 74 Q HA 0.007 4.349 4.340 0.005 0.000 0.201 74 Q C 2.437 178.375 176.000 -0.104 0.000 0.972 74 Q CA 1.257 56.919 55.803 -0.236 0.000 0.847 74 Q CB -0.244 28.052 28.738 -0.737 0.000 0.903 74 Q HN 0.528 nan 8.270 nan 0.000 0.433 75 A N 0.396 123.349 122.820 0.222 0.000 1.972 75 A HA -0.195 4.128 4.320 0.005 0.000 0.219 75 A C 1.785 179.677 177.584 0.513 0.000 1.169 75 A CA 1.027 53.305 52.037 0.401 0.000 0.635 75 A CB -1.172 18.149 19.000 0.535 0.000 0.810 75 A HN 0.799 nan 8.150 nan 0.000 0.446 76 W N 0.525 122.002 121.300 0.296 0.000 2.381 76 W HA -0.123 4.540 4.660 0.005 0.000 0.301 76 W C 2.253 178.918 176.519 0.242 0.000 1.205 76 W CA 1.396 58.948 57.345 0.346 0.000 1.285 76 W CB -0.078 29.593 29.460 0.352 0.000 1.133 76 W HN 0.428 nan 8.180 nan 0.000 0.521 77 A N 0.155 123.043 122.820 0.114 0.000 1.972 77 A HA -0.154 4.169 4.320 0.005 0.000 0.219 77 A C 1.983 179.502 177.584 -0.108 0.000 1.169 77 A CA 1.855 53.850 52.037 -0.069 0.000 0.635 77 A CB -1.038 17.903 19.000 -0.098 0.000 0.810 77 A HN 0.128 nan 8.150 nan 0.000 0.446 78 V N -0.188 119.691 119.914 -0.059 0.000 2.343 78 V HA -0.255 3.868 4.120 0.005 0.000 0.247 78 V C 3.040 179.186 176.094 0.087 0.000 1.051 78 V CA 1.921 64.197 62.300 -0.041 0.000 1.036 78 V CB -1.161 30.562 31.823 -0.166 0.000 0.654 78 V HN 0.611 nan 8.190 nan 0.000 0.451 79 A N -0.651 122.262 122.820 0.154 0.000 1.933 79 A HA -0.207 4.115 4.320 0.005 0.000 0.218 79 A C 2.237 179.693 177.584 -0.214 0.000 1.175 79 A CA 2.078 54.135 52.037 0.034 0.000 0.628 79 A CB -0.437 18.489 19.000 -0.123 0.000 0.814 79 A HN 0.501 nan 8.150 nan 0.000 0.444 80 M N -0.674 118.706 119.600 -0.365 0.000 2.132 80 M HA -0.099 4.384 4.480 0.005 0.000 0.263 80 M C 2.549 178.777 176.300 -0.119 0.000 1.065 80 M CA 1.309 56.446 55.300 -0.273 0.000 1.122 80 M CB -0.429 32.016 32.600 -0.259 0.000 1.365 80 M HN 0.471 nan 8.290 nan 0.000 0.411 81 A N 0.457 123.224 122.820 -0.089 0.000 1.933 81 A HA -0.093 4.230 4.320 0.005 0.000 0.218 81 A C 1.933 179.508 177.584 -0.015 0.000 1.175 81 A CA 1.383 53.393 52.037 -0.045 0.000 0.628 81 A CB -0.705 18.266 19.000 -0.049 0.000 0.814 81 A HN 0.504 nan 8.150 nan 0.000 0.444 82 L N -1.368 119.859 121.223 0.007 0.000 2.607 82 L HA 0.271 4.613 4.340 0.005 0.000 0.228 82 L C 1.399 178.281 176.870 0.020 0.000 1.123 82 L CA 0.346 55.209 54.840 0.038 0.000 0.890 82 L CB -0.100 42.020 42.059 0.101 0.000 1.103 82 L HN 0.534 nan 8.230 nan 0.000 0.468 83 G N 1.363 110.153 108.800 -0.016 0.000 2.246 83 G HA2 -0.250 3.712 3.960 0.005 0.000 0.273 83 G HA3 -0.250 3.712 3.960 0.005 0.000 0.273 83 G C 0.500 175.389 174.900 -0.019 0.000 1.055 83 G CA 0.441 45.525 45.100 -0.026 0.000 0.851 83 G HN 0.352 nan 8.290 nan 0.000 0.500 84 V N -3.683 116.215 119.914 -0.027 0.000 3.085 84 V HA 0.475 4.598 4.120 0.005 0.000 0.345 84 V C 1.628 177.691 176.094 -0.051 0.000 1.397 84 V CA 0.820 63.105 62.300 -0.024 0.000 1.165 84 V CB 0.320 32.144 31.823 0.001 0.000 1.153 84 V HN 0.242 nan 8.190 nan 0.000 0.495 85 E N 1.591 121.747 120.200 -0.073 0.000 2.068 85 E HA -0.242 4.111 4.350 0.005 0.000 0.207 85 E C 1.644 178.318 176.600 0.122 0.000 1.032 85 E CA 2.413 58.808 56.400 -0.009 0.000 0.839 85 E CB -0.232 29.456 29.700 -0.020 0.000 0.758 85 E HN 0.662 nan 8.360 nan 0.000 0.457 86 D N 0.063 120.507 120.400 0.074 0.000 2.264 86 D HA -0.105 4.538 4.640 0.005 0.000 0.208 86 D C 1.488 177.823 176.300 0.059 0.000 0.966 86 D CA 0.806 54.855 54.000 0.080 0.000 0.864 86 D CB -0.070 40.761 40.800 0.051 0.000 0.933 86 D HN 0.175 nan 8.370 nan 0.000 0.499 87 K N 0.409 120.819 120.400 0.017 0.000 2.296 87 K HA -0.031 4.292 4.320 0.005 0.000 0.200 87 K C 1.944 178.508 176.600 -0.060 0.000 1.048 87 K CA 0.523 56.797 56.287 -0.021 0.000 0.966 87 K CB 0.541 33.014 32.500 -0.045 0.000 0.754 87 K HN 0.136 nan 8.250 nan 0.000 0.466 88 V N -3.819 116.061 119.914 -0.058 0.000 3.612 88 V HA 0.072 4.195 4.120 0.005 0.000 0.268 88 V C 1.602 177.757 176.094 0.102 0.000 1.365 88 V CA 0.149 62.367 62.300 -0.137 0.000 1.044 88 V CB 0.354 31.842 31.823 -0.557 0.000 0.820 88 V HN -0.030 nan 8.190 nan 0.000 0.444 89 T N 2.052 116.791 114.554 0.308 0.000 2.622 89 T HA -0.166 4.187 4.350 0.005 0.000 0.266 89 T C 1.949 176.957 174.700 0.513 0.000 1.047 89 T CA 2.356 64.791 62.100 0.559 0.000 1.159 89 T CB -0.398 68.775 68.868 0.508 0.000 0.863 89 T HN 0.376 nan 8.240 nan 0.000 0.422 90 V N 2.452 122.578 119.914 0.352 0.000 2.270 90 V HA -0.091 4.032 4.120 0.005 0.000 0.245 90 V C -0.456 175.444 176.094 -0.323 0.000 1.043 90 V CA 1.589 63.983 62.300 0.157 0.000 1.014 90 V CB -1.757 30.163 31.823 0.162 0.000 0.645 90 V HN 0.341 nan 8.190 nan 0.000 0.447 91 P HA -0.190 nan 4.420 nan 0.000 0.216 91 P C 1.993 179.122 177.300 -0.285 0.000 1.157 91 P CA 1.639 64.598 63.100 -0.234 0.000 0.880 91 P CB -0.092 31.514 31.700 -0.156 0.000 0.791 92 L N -1.797 119.278 121.223 -0.248 0.000 1.989 92 L HA -0.199 4.144 4.340 0.005 0.000 0.211 92 L C 2.565 179.128 176.870 -0.512 0.000 1.071 92 L CA 1.866 56.459 54.840 -0.412 0.000 0.749 92 L CB -1.105 40.584 42.059 -0.617 0.000 0.890 92 L HN 0.027 nan 8.230 nan 0.000 0.431 93 F N 0.092 119.771 119.950 -0.452 0.000 2.206 93 F HA -0.079 4.450 4.527 0.004 0.000 0.298 93 F C 2.189 177.825 175.800 -0.273 0.000 1.090 93 F CA 0.900 58.652 58.000 -0.413 0.000 1.323 93 F CB -0.788 37.821 39.000 -0.650 0.000 1.028 93 F HN 0.014 nan 8.300 nan 0.000 0.492 94 E N 1.032 120.652 120.200 -0.966 0.000 2.085 94 E HA -0.130 4.222 4.350 0.005 0.000 0.194 94 E C 2.590 179.011 176.600 -0.298 0.000 0.994 94 E CA 1.097 57.125 56.400 -0.619 0.000 0.801 94 E CB -0.754 28.592 29.700 -0.591 0.000 0.743 94 E HN 0.619 nan 8.360 nan 0.000 0.453 95 G N 0.948 109.583 108.800 -0.275 0.000 2.440 95 G HA2 -0.252 3.711 3.960 0.005 0.000 0.218 95 G HA3 -0.252 3.711 3.960 0.005 0.000 0.218 95 G C 1.726 176.553 174.900 -0.122 0.000 1.154 95 G CA 1.029 46.026 45.100 -0.173 0.000 0.767 95 G HN 0.135 nan 8.290 nan 0.000 0.552 96 V N -0.043 119.784 119.914 -0.144 0.000 2.379 96 V HA -0.111 4.012 4.120 0.005 0.000 0.243 96 V C 2.745 178.839 176.094 -0.000 0.000 1.035 96 V CA 2.043 64.308 62.300 -0.058 0.000 1.035 96 V CB -0.435 31.315 31.823 -0.121 0.000 0.673 96 V HN 0.387 nan 8.190 nan 0.000 0.457 97 Q N -0.459 119.342 119.800 0.002 0.000 2.159 97 Q HA 0.012 4.355 4.340 0.005 0.000 0.194 97 Q C 2.243 178.271 176.000 0.046 0.000 0.968 97 Q CA 0.795 56.644 55.803 0.077 0.000 0.837 97 Q CB 0.035 28.900 28.738 0.212 0.000 0.920 97 Q HN 0.525 nan 8.270 nan 0.000 0.485 98 K N 0.423 120.808 120.400 -0.026 0.000 2.019 98 K HA -0.014 4.309 4.320 0.005 0.000 0.209 98 K C 2.205 178.782 176.600 -0.038 0.000 1.032 98 K CA 1.730 57.998 56.287 -0.032 0.000 0.947 98 K CB -0.346 32.095 32.500 -0.099 0.000 0.757 98 K HN 0.219 nan 8.250 nan 0.000 0.444 99 T N -0.164 114.345 114.554 -0.075 0.000 3.085 99 T HA -0.023 4.330 4.350 0.005 0.000 0.263 99 T C 0.544 175.219 174.700 -0.040 0.000 1.127 99 T CA 0.183 62.249 62.100 -0.056 0.000 1.103 99 T CB -0.103 68.721 68.868 -0.072 0.000 0.921 99 T HN 0.257 nan 8.240 nan 0.000 0.510 100 Q N 0.504 120.281 119.800 -0.039 0.000 2.468 100 Q HA -0.243 4.100 4.340 0.005 0.000 0.256 100 Q C 1.251 177.240 176.000 -0.018 0.000 0.984 100 Q CA 1.187 56.981 55.803 -0.015 0.000 1.110 100 Q CB -2.699 26.043 28.738 0.006 0.000 1.527 100 Q HN 0.922 nan 8.270 nan 0.000 0.535 101 T N -2.296 112.235 114.554 -0.038 0.000 2.904 101 T HA 0.067 4.420 4.350 0.005 0.000 0.267 101 T C 1.025 175.708 174.700 -0.029 0.000 1.059 101 T CA 0.434 62.512 62.100 -0.036 0.000 1.137 101 T CB -0.002 68.836 68.868 -0.050 0.000 0.879 101 T HN 0.357 nan 8.240 nan 0.000 0.467 102 I N 2.148 122.699 120.570 -0.031 0.000 2.505 102 I HA 0.287 4.460 4.170 0.005 0.000 0.287 102 I C 1.483 177.612 176.117 0.020 0.000 1.104 102 I CA -0.088 61.203 61.300 -0.015 0.000 1.387 102 I CB 0.754 38.736 38.000 -0.030 0.000 1.404 102 I HN 0.161 nan 8.210 nan 0.000 0.528 103 R N 3.600 124.112 120.500 0.020 0.000 2.561 103 R HA 0.130 4.473 4.340 0.005 0.000 0.213 103 R C 0.385 176.708 176.300 0.038 0.000 0.885 103 R CA 0.267 56.388 56.100 0.034 0.000 1.002 103 R CB 0.626 30.937 30.300 0.018 0.000 1.432 103 R HN 0.738 nan 8.270 nan 0.000 0.651 104 S N -1.400 114.311 115.700 0.018 0.000 2.715 104 S HA 0.609 5.082 4.470 0.005 0.000 0.307 104 S C 0.835 175.436 174.600 0.002 0.000 1.119 104 S CA -0.364 57.843 58.200 0.013 0.000 0.937 104 S CB 1.656 64.850 63.200 -0.011 0.000 1.150 104 S HN 0.141 nan 8.310 nan 0.000 0.521 105 A N 0.936 123.748 122.820 -0.013 0.000 1.972 105 A HA 0.014 4.336 4.320 0.005 0.000 0.219 105 A C 2.283 179.770 177.584 -0.162 0.000 1.169 105 A CA 1.949 53.944 52.037 -0.071 0.000 0.635 105 A CB -1.396 17.527 19.000 -0.128 0.000 0.810 105 A HN 0.927 nan 8.150 nan 0.000 0.446 106 S N -0.116 115.499 115.700 -0.142 0.000 2.382 106 S HA -0.175 4.297 4.470 0.005 0.000 0.228 106 S C 1.582 176.093 174.600 -0.148 0.000 1.027 106 S CA 1.614 59.717 58.200 -0.162 0.000 0.991 106 S CB -0.493 62.638 63.200 -0.115 0.000 0.823 106 S HN 0.584 nan 8.310 nan 0.000 0.469 107 D N 1.169 121.512 120.400 -0.095 0.000 2.178 107 D HA -0.031 4.612 4.640 0.005 0.000 0.201 107 D C 1.853 178.107 176.300 -0.076 0.000 0.980 107 D CA 0.990 54.946 54.000 -0.074 0.000 0.842 107 D CB -0.328 40.447 40.800 -0.042 0.000 0.948 107 D HN 0.478 nan 8.370 nan 0.000 0.472 108 I N 0.629 121.158 120.570 -0.069 0.000 2.202 108 I HA -0.210 3.963 4.170 0.005 0.000 0.242 108 I C 2.649 178.680 176.117 -0.143 0.000 1.091 108 I CA 0.750 62.038 61.300 -0.021 0.000 1.368 108 I CB -0.174 37.868 38.000 0.070 0.000 1.058 108 I HN -0.104 nan 8.210 nan 0.000 0.410 109 R N 1.034 121.279 120.500 -0.425 0.000 2.105 109 R HA -0.219 4.124 4.340 0.005 0.000 0.239 109 R C 1.707 177.739 176.300 -0.446 0.000 1.135 109 R CA 2.043 57.591 56.100 -0.919 0.000 0.967 109 R CB -0.202 29.616 30.300 -0.804 0.000 0.861 109 R HN 0.308 nan 8.270 nan 0.000 0.442 110 D N -0.186 120.077 120.400 -0.230 0.000 2.178 110 D HA -0.105 4.538 4.640 0.005 0.000 0.202 110 D C 1.899 178.165 176.300 -0.057 0.000 0.974 110 D CA 0.824 54.750 54.000 -0.123 0.000 0.841 110 D CB -0.052 40.691 40.800 -0.096 0.000 0.953 110 D HN 0.083 nan 8.370 nan 0.000 0.478 111 V N 0.472 120.374 119.914 -0.019 0.000 2.295 111 V HA -0.245 3.878 4.120 0.005 0.000 0.246 111 V C 2.128 178.245 176.094 0.039 0.000 1.049 111 V CA 1.385 63.688 62.300 0.004 0.000 1.024 111 V CB -0.581 31.247 31.823 0.008 0.000 0.648 111 V HN 0.149 nan 8.190 nan 0.000 0.447 112 F N -0.557 119.312 119.950 -0.135 0.000 2.161 112 F HA -0.184 4.345 4.527 0.003 0.000 0.300 112 F C 2.162 177.922 175.800 -0.066 0.000 1.089 112 F CA 1.651 59.607 58.000 -0.072 0.000 1.282 112 F CB -0.275 38.678 39.000 -0.079 0.000 1.010 112 F HN 0.102 nan 8.300 nan 0.000 0.485 113 I N -0.311 120.302 120.570 0.072 0.000 2.193 113 I HA -0.280 3.893 4.170 0.005 0.000 0.240 113 I C 2.074 178.194 176.117 0.006 0.000 1.084 113 I CA 1.010 62.324 61.300 0.024 0.000 1.365 113 I CB -0.472 37.511 38.000 -0.028 0.000 1.064 113 I HN 0.053 nan 8.210 nan 0.000 0.410 114 N N 1.057 119.749 118.700 -0.014 0.000 2.609 114 N HA -0.044 4.699 4.740 0.005 0.000 0.190 114 N C 0.960 176.453 175.510 -0.027 0.000 1.157 114 N CA 0.849 53.884 53.050 -0.024 0.000 0.918 114 N CB 0.161 38.626 38.487 -0.036 0.000 0.978 114 N HN 0.327 nan 8.380 nan 0.000 0.448 115 A N -1.226 121.578 122.820 -0.026 0.000 2.535 115 A HA 0.509 4.832 4.320 0.005 0.000 0.273 115 A C 1.204 178.781 177.584 -0.012 0.000 1.267 115 A CA 0.258 52.272 52.037 -0.039 0.000 0.940 115 A CB -0.192 18.753 19.000 -0.091 0.000 1.101 115 A HN 0.188 nan 8.150 nan 0.000 0.521 116 G N -0.593 108.212 108.800 0.009 0.000 2.136 116 G HA2 -0.213 3.749 3.960 0.005 0.000 0.242 116 G HA3 -0.213 3.749 3.960 0.005 0.000 0.242 116 G C -0.105 174.825 174.900 0.051 0.000 0.989 116 G CA 0.367 45.481 45.100 0.023 0.000 0.682 116 G HN 0.385 nan 8.290 nan 0.000 0.522 117 I N 0.618 121.241 120.570 0.088 0.000 2.396 117 I HA 0.389 4.562 4.170 0.005 0.000 0.292 117 I C 0.725 176.918 176.117 0.126 0.000 0.999 117 I CA -0.729 60.661 61.300 0.150 0.000 1.310 117 I CB 1.535 39.719 38.000 0.308 0.000 1.404 117 I HN 0.133 nan 8.210 nan 0.000 0.496 118 K N 4.010 124.477 120.400 0.112 0.000 2.368 118 K HA 0.218 4.541 4.320 0.005 0.000 0.282 118 K C 1.353 178.012 176.600 0.099 0.000 1.035 118 K CA 0.295 56.632 56.287 0.082 0.000 0.973 118 K CB 0.775 33.315 32.500 0.067 0.000 0.957 118 K HN 0.800 nan 8.250 nan 0.000 0.474 119 G N 3.543 112.378 108.800 0.058 0.000 2.513 119 G HA2 -0.310 3.653 3.960 0.005 0.000 0.219 119 G HA3 -0.310 3.653 3.960 0.005 0.000 0.219 119 G C 0.961 175.912 174.900 0.084 0.000 1.160 119 G CA 0.973 46.102 45.100 0.047 0.000 0.767 119 G HN 0.853 nan 8.290 nan 0.000 0.571 120 E N 0.128 120.366 120.200 0.062 0.000 2.153 120 E HA -0.107 4.246 4.350 0.005 0.000 0.194 120 E C 2.433 179.079 176.600 0.077 0.000 0.988 120 E CA 0.960 57.395 56.400 0.059 0.000 0.811 120 E CB -0.067 29.657 29.700 0.040 0.000 0.746 120 E HN 0.612 nan 8.360 nan 0.000 0.466 121 E N -0.050 120.207 120.200 0.096 0.000 2.046 121 E HA -0.186 4.166 4.350 0.005 0.000 0.190 121 E C 1.788 178.462 176.600 0.124 0.000 0.982 121 E CA 0.750 57.212 56.400 0.102 0.000 0.800 121 E CB -0.152 29.614 29.700 0.110 0.000 0.756 121 E HN 0.240 nan 8.360 nan 0.000 0.449 122 Y N 2.461 122.778 120.300 0.029 0.000 2.053 122 Y HA -0.332 4.221 4.550 0.006 0.000 0.277 122 Y C 1.813 177.725 175.900 0.020 0.000 1.159 122 Y CA 2.159 60.251 58.100 -0.013 0.000 1.125 122 Y CB -0.231 38.172 38.460 -0.095 0.000 0.969 122 Y HN 0.030 nan 8.280 nan 0.000 0.492 123 D N 0.057 120.530 120.400 0.122 0.000 2.116 123 D HA -0.271 4.372 4.640 0.005 0.000 0.193 123 D C 2.297 178.631 176.300 0.057 0.000 0.998 123 D CA 1.742 55.774 54.000 0.054 0.000 0.836 123 D CB -0.875 39.957 40.800 0.053 0.000 0.951 123 D HN 0.504 nan 8.370 nan 0.000 0.449 124 A N 1.059 123.907 122.820 0.046 0.000 1.877 124 A HA -0.069 4.254 4.320 0.005 0.000 0.216 124 A C 2.350 179.949 177.584 0.025 0.000 1.186 124 A CA 2.632 54.694 52.037 0.041 0.000 0.620 124 A CB -0.864 18.158 19.000 0.037 0.000 0.822 124 A HN 0.261 nan 8.150 nan 0.000 0.443 125 A N -1.189 121.626 122.820 -0.009 0.000 1.877 125 A HA -0.189 4.134 4.320 0.005 0.000 0.216 125 A C 2.104 179.644 177.584 -0.074 0.000 1.186 125 A CA 1.452 53.460 52.037 -0.048 0.000 0.620 125 A CB -1.061 17.896 19.000 -0.071 0.000 0.822 125 A HN 0.854 nan 8.150 nan 0.000 0.443 126 W N 1.480 122.579 121.300 -0.335 0.000 2.302 126 W HA -0.221 4.442 4.660 0.005 0.000 0.320 126 W C 1.125 177.546 176.519 -0.163 0.000 1.241 126 W CA 2.228 59.373 57.345 -0.333 0.000 1.264 126 W CB -0.459 28.742 29.460 -0.431 0.000 1.154 126 W HN 0.408 nan 8.180 nan 0.000 0.483 127 N N 0.962 119.746 118.700 0.140 0.000 2.461 127 N HA -0.081 4.662 4.740 0.005 0.000 0.188 127 N C 0.758 176.278 175.510 0.016 0.000 1.134 127 N CA 0.941 54.043 53.050 0.087 0.000 0.878 127 N CB -0.120 38.455 38.487 0.146 0.000 0.972 127 N HN 0.030 nan 8.380 nan 0.000 0.456 128 S N -0.296 115.397 115.700 -0.012 0.000 2.600 128 S HA 0.109 4.582 4.470 0.005 0.000 0.265 128 S C 1.035 175.657 174.600 0.036 0.000 1.325 128 S CA -0.673 57.542 58.200 0.025 0.000 1.002 128 S CB 0.690 63.898 63.200 0.014 0.000 0.921 128 S HN 0.133 nan 8.310 nan 0.000 0.554 129 F N 1.430 121.347 119.950 -0.055 0.000 2.259 129 F HA 0.024 4.554 4.527 0.005 0.000 0.298 129 F C 2.071 177.835 175.800 -0.060 0.000 1.088 129 F CA 0.911 58.879 58.000 -0.054 0.000 1.358 129 F CB -0.453 38.525 39.000 -0.036 0.000 1.040 129 F HN 0.450 nan 8.300 nan 0.000 0.505 130 V N -0.459 119.487 119.914 0.055 0.000 2.252 130 V HA -0.351 3.772 4.120 0.005 0.000 0.249 130 V C 2.332 178.342 176.094 -0.140 0.000 1.056 130 V CA 2.026 64.308 62.300 -0.030 0.000 1.022 130 V CB -0.888 30.932 31.823 -0.005 0.000 0.641 130 V HN 0.218 nan 8.190 nan 0.000 0.445 131 V N -0.344 119.478 119.914 -0.154 0.000 2.515 131 V HA -0.237 3.886 4.120 0.005 0.000 0.250 131 V C 2.387 178.318 176.094 -0.272 0.000 1.058 131 V CA 2.176 64.347 62.300 -0.214 0.000 1.064 131 V CB -0.625 31.046 31.823 -0.253 0.000 0.675 131 V HN 0.570 nan 8.190 nan 0.000 0.461 132 K N 0.171 120.389 120.400 -0.304 0.000 2.025 132 K HA -0.199 4.124 4.320 0.005 0.000 0.207 132 K C 2.515 178.897 176.600 -0.363 0.000 1.049 132 K CA 1.785 57.871 56.287 -0.335 0.000 0.933 132 K CB -0.319 31.964 32.500 -0.361 0.000 0.714 132 K HN 0.424 nan 8.250 nan 0.000 0.438 133 S N 0.791 116.205 115.700 -0.477 0.000 2.359 133 S HA -0.135 4.337 4.470 0.005 0.000 0.224 133 S C 2.039 176.493 174.600 -0.243 0.000 1.035 133 S CA 1.232 59.197 58.200 -0.391 0.000 1.018 133 S CB -0.317 62.634 63.200 -0.416 0.000 0.876 133 S HN 0.379 nan 8.310 nan 0.000 0.448 134 L N 0.878 121.972 121.223 -0.214 0.000 2.093 134 L HA -0.038 4.305 4.340 0.005 0.000 0.208 134 L C 2.621 179.362 176.870 -0.215 0.000 1.085 134 L CA 0.899 55.628 54.840 -0.186 0.000 0.755 134 L CB -0.549 41.428 42.059 -0.138 0.000 0.904 134 L HN 0.238 nan 8.230 nan 0.000 0.435 135 V N 0.124 119.919 119.914 -0.197 0.000 2.287 135 V HA -0.338 3.785 4.120 0.005 0.000 0.248 135 V C 2.761 178.761 176.094 -0.156 0.000 1.053 135 V CA 1.946 64.147 62.300 -0.164 0.000 1.027 135 V CB -0.807 30.909 31.823 -0.179 0.000 0.646 135 V HN 0.504 nan 8.190 nan 0.000 0.447 136 A N -1.010 121.711 122.820 -0.166 0.000 1.908 136 A HA -0.323 4.000 4.320 0.005 0.000 0.218 136 A C 2.140 179.647 177.584 -0.129 0.000 1.181 136 A CA 2.155 54.112 52.037 -0.133 0.000 0.627 136 A CB -0.550 18.367 19.000 -0.137 0.000 0.818 136 A HN 0.642 nan 8.150 nan 0.000 0.445 137 Q N -0.720 118.979 119.800 -0.168 0.000 2.135 137 Q HA -0.241 4.102 4.340 0.005 0.000 0.204 137 Q C 2.342 178.173 176.000 -0.281 0.000 0.981 137 Q CA 1.826 57.528 55.803 -0.169 0.000 0.856 137 Q CB -0.201 28.437 28.738 -0.168 0.000 0.902 137 Q HN 0.796 nan 8.270 nan 0.000 0.425 138 Q N 0.397 119.920 119.800 -0.461 0.000 2.046 138 Q HA -0.169 4.174 4.340 0.005 0.000 0.200 138 Q C 1.895 177.880 176.000 -0.025 0.000 0.975 138 Q CA 1.161 56.711 55.803 -0.422 0.000 0.836 138 Q CB 0.003 28.564 28.738 -0.296 0.000 0.896 138 Q HN 0.414 nan 8.270 nan 0.000 0.428 139 E N 0.961 121.133 120.200 -0.047 0.000 2.023 139 E HA -0.240 4.113 4.350 0.005 0.000 0.196 139 E C 1.956 178.553 176.600 -0.005 0.000 1.003 139 E CA 1.302 57.693 56.400 -0.016 0.000 0.809 139 E CB -0.029 29.649 29.700 -0.037 0.000 0.755 139 E HN 0.020 nan 8.360 nan 0.000 0.449 140 K N 1.259 121.652 120.400 -0.013 0.000 2.032 140 K HA -0.165 4.157 4.320 0.005 0.000 0.209 140 K C 1.884 178.508 176.600 0.039 0.000 1.048 140 K CA 1.740 58.027 56.287 -0.001 0.000 0.927 140 K CB -0.575 31.919 32.500 -0.010 0.000 0.712 140 K HN 0.121 nan 8.250 nan 0.000 0.441 141 A N 0.416 123.314 122.820 0.129 0.000 1.940 141 A HA -0.062 4.261 4.320 0.005 0.000 0.219 141 A C 2.390 180.085 177.584 0.184 0.000 1.176 141 A CA 2.202 54.382 52.037 0.238 0.000 0.631 141 A CB -1.086 18.213 19.000 0.499 0.000 0.814 141 A HN 0.481 nan 8.150 nan 0.000 0.446 142 A N -0.250 122.642 122.820 0.119 0.000 1.898 142 A HA 0.216 4.539 4.320 0.005 0.000 0.216 142 A C 2.506 179.953 177.584 -0.228 0.000 1.181 142 A CA 1.928 53.794 52.037 -0.286 0.000 0.620 142 A CB -0.998 17.830 19.000 -0.287 0.000 0.819 142 A HN 1.048 nan 8.150 nan 0.000 0.442 143 A N 0.029 122.778 122.820 -0.118 0.000 1.933 143 A HA -0.182 4.141 4.320 0.005 0.000 0.218 143 A C 1.747 179.271 177.584 -0.100 0.000 1.175 143 A CA 1.956 53.931 52.037 -0.102 0.000 0.628 143 A CB -0.590 18.370 19.000 -0.066 0.000 0.814 143 A HN 0.438 nan 8.150 nan 0.000 0.444 144 D N -0.455 119.895 120.400 -0.083 0.000 2.144 144 D HA -0.106 4.537 4.640 0.005 0.000 0.199 144 D C 1.918 178.138 176.300 -0.133 0.000 0.984 144 D CA 1.793 55.743 54.000 -0.083 0.000 0.834 144 D CB -0.244 40.526 40.800 -0.051 0.000 0.955 144 D HN 0.472 nan 8.370 nan 0.000 0.465 145 V N -1.962 117.819 119.914 -0.222 0.000 3.633 145 V HA 0.117 4.240 4.120 0.005 0.000 0.283 145 V C 0.119 176.094 176.094 -0.199 0.000 1.305 145 V CA -0.110 62.001 62.300 -0.316 0.000 1.153 145 V CB -0.873 30.467 31.823 -0.805 0.000 0.950 145 V HN 0.136 nan 8.190 nan 0.000 0.432 146 Q N -0.158 119.546 119.800 -0.160 0.000 2.452 146 Q HA -0.213 4.130 4.340 0.005 0.000 0.318 146 Q C -0.077 175.850 176.000 -0.123 0.000 1.386 146 Q CA 0.598 56.332 55.803 -0.116 0.000 0.872 146 Q CB -1.500 27.199 28.738 -0.065 0.000 1.151 146 Q HN 0.666 nan 8.270 nan 0.000 0.417 147 L N 0.605 121.699 121.223 -0.214 0.000 2.559 147 L HA -0.049 4.293 4.340 0.005 0.000 0.274 147 L C 1.026 177.800 176.870 -0.158 0.000 1.205 147 L CA 1.318 56.021 54.840 -0.228 0.000 0.907 147 L CB 0.463 42.227 42.059 -0.492 0.000 1.153 147 L HN 0.213 nan 8.230 nan 0.000 0.490 148 R N 3.440 123.893 120.500 -0.079 0.000 2.546 148 R HA 0.512 4.855 4.340 0.005 0.000 0.320 148 R C 0.099 176.346 176.300 -0.088 0.000 1.021 148 R CA 0.172 56.227 56.100 -0.076 0.000 1.088 148 R CB 0.417 30.703 30.300 -0.022 0.000 1.278 148 R HN 0.906 nan 8.270 nan 0.000 0.557 149 G N -0.206 108.522 108.800 -0.120 0.000 2.353 149 G HA2 0.179 4.142 3.960 0.005 0.000 0.308 149 G HA3 0.179 4.142 3.960 0.005 0.000 0.308 149 G C -1.460 173.422 174.900 -0.030 0.000 1.418 149 G CA -0.565 44.473 45.100 -0.103 0.000 0.966 149 G HN 0.084 nan 8.290 nan 0.000 0.638 150 V N -1.855 118.081 119.914 0.037 0.000 2.914 150 V HA 0.972 5.095 4.120 0.005 0.000 0.314 150 V C -2.182 173.984 176.094 0.119 0.000 1.084 150 V CA -1.900 60.464 62.300 0.108 0.000 0.963 150 V CB 1.466 33.370 31.823 0.136 0.000 1.025 150 V HN 0.911 nan 8.190 nan 0.000 0.432 151 P HA 0.761 nan 4.420 nan 0.000 0.277 151 P C -0.649 176.724 177.300 0.122 0.000 1.240 151 P CA -0.144 63.020 63.100 0.107 0.000 0.798 151 P CB 1.358 33.080 31.700 0.036 0.000 0.979 152 A N 1.677 124.606 122.820 0.180 0.000 2.549 152 A HA 0.749 5.072 4.320 0.005 0.000 0.297 152 A C -1.214 176.454 177.584 0.139 0.000 1.061 152 A CA -0.687 51.422 52.037 0.120 0.000 0.690 152 A CB 1.681 20.783 19.000 0.170 0.000 1.287 152 A HN 0.607 nan 8.150 nan 0.000 0.402 153 M N 1.733 121.272 119.600 -0.102 0.000 2.327 153 M HA 0.757 5.240 4.480 0.005 0.000 0.298 153 M C -2.217 173.879 176.300 -0.340 0.000 1.065 153 M CA -0.410 54.865 55.300 -0.042 0.000 0.916 153 M CB 1.337 33.999 32.600 0.103 0.000 1.630 153 M HN 0.643 nan 8.290 nan 0.000 0.442 154 F N 3.169 123.178 119.950 0.099 0.000 2.551 154 F HA 0.677 5.206 4.527 0.004 0.000 0.316 154 F C -0.584 175.234 175.800 0.030 0.000 1.089 154 F CA -0.934 57.116 58.000 0.083 0.000 0.915 154 F CB 2.043 41.112 39.000 0.115 0.000 1.186 154 F HN 0.144 nan 8.300 nan 0.000 0.456 155 V N 2.972 123.014 119.914 0.213 0.000 2.417 155 V HA 0.282 4.405 4.120 0.005 0.000 0.291 155 V C -0.029 176.131 176.094 0.110 0.000 1.024 155 V CA -1.086 61.286 62.300 0.121 0.000 0.861 155 V CB 1.268 33.133 31.823 0.070 0.000 0.985 155 V HN 0.882 nan 8.190 nan 0.000 0.436 156 N N 3.828 122.558 118.700 0.049 0.000 2.708 156 N HA -0.225 4.518 4.740 0.005 0.000 0.249 156 N C 1.284 176.780 175.510 -0.024 0.000 1.097 156 N CA 1.400 54.454 53.050 0.005 0.000 0.710 156 N CB -0.933 37.555 38.487 0.002 0.000 1.032 156 N HN 1.514 nan 8.380 nan 0.000 0.551 157 G N -1.111 107.691 108.800 0.003 0.000 2.180 157 G HA2 -0.403 3.560 3.960 0.005 0.000 0.263 157 G HA3 -0.403 3.560 3.960 0.005 0.000 0.263 157 G C 0.977 175.833 174.900 -0.073 0.000 0.989 157 G CA 1.488 46.569 45.100 -0.032 0.000 0.692 157 G HN 0.582 nan 8.290 nan 0.000 0.526 158 K N -1.964 118.356 120.400 -0.133 0.000 2.424 158 K HA 0.329 4.652 4.320 0.005 0.000 0.200 158 K C 0.044 176.364 176.600 -0.466 0.000 1.279 158 K CA 0.334 56.365 56.287 -0.427 0.000 0.918 158 K CB 0.631 32.650 32.500 -0.801 0.000 1.287 158 K HN 0.329 nan 8.250 nan 0.000 0.502 159 Y N 1.285 121.648 120.300 0.104 0.000 2.393 159 Y HA 0.391 4.943 4.550 0.005 0.000 0.341 159 Y C -0.488 175.487 175.900 0.126 0.000 0.988 159 Y CA -1.144 57.018 58.100 0.103 0.000 1.078 159 Y CB 1.689 40.092 38.460 -0.095 0.000 1.203 159 Y HN -0.105 nan 8.280 nan 0.000 0.453 160 Q N 3.314 123.256 119.800 0.237 0.000 2.293 160 Q HA 0.420 4.763 4.340 0.005 0.000 0.261 160 Q C -1.239 174.729 176.000 -0.053 0.000 0.960 160 Q CA -0.831 54.902 55.803 -0.117 0.000 0.882 160 Q CB 1.028 29.642 28.738 -0.207 0.000 1.275 160 Q HN 0.635 nan 8.270 nan 0.000 0.445 161 L N 3.412 124.525 121.223 -0.183 0.000 2.485 161 L HA 0.075 4.418 4.340 0.005 0.000 0.275 161 L C 0.026 176.833 176.870 -0.105 0.000 1.207 161 L CA 0.659 55.388 54.840 -0.184 0.000 0.855 161 L CB 0.140 41.952 42.059 -0.412 0.000 1.114 161 L HN 0.776 nan 8.230 nan 0.000 0.485 162 N N 3.554 122.222 118.700 -0.053 0.000 2.804 162 N HA 0.324 5.067 4.740 0.005 0.000 0.251 162 N C -1.991 173.559 175.510 0.067 0.000 1.250 162 N CA -1.546 51.510 53.050 0.010 0.000 0.820 162 N CB 1.210 39.701 38.487 0.006 0.000 1.156 162 N HN 0.152 nan 8.380 nan 0.000 0.512 163 P HA -0.109 nan 4.420 nan 0.000 0.221 163 P C 1.012 178.395 177.300 0.139 0.000 1.145 163 P CA 0.889 64.183 63.100 0.323 0.000 0.795 163 P CB 0.467 32.426 31.700 0.431 0.000 0.775 164 Q N -0.394 119.444 119.800 0.063 0.000 2.096 164 Q HA -0.049 4.294 4.340 0.005 0.000 0.204 164 Q C 2.110 178.118 176.000 0.013 0.000 0.982 164 Q CA 1.877 57.688 55.803 0.014 0.000 0.850 164 Q CB -1.754 26.987 28.738 0.005 0.000 0.901 164 Q HN 0.242 nan 8.270 nan 0.000 0.422 165 G N -1.070 107.745 108.800 0.025 0.000 3.279 165 G HA2 0.270 4.233 3.960 0.005 0.000 0.230 165 G HA3 0.270 4.233 3.960 0.005 0.000 0.230 165 G C 0.005 174.931 174.900 0.043 0.000 1.230 165 G CA -0.088 45.019 45.100 0.012 0.000 0.891 165 G HN 0.121 nan 8.290 nan 0.000 0.518 166 M N -0.757 118.892 119.600 0.082 0.000 2.619 166 M HA 0.268 4.750 4.480 0.005 0.000 0.297 166 M C -1.397 174.956 176.300 0.088 0.000 1.229 166 M CA -0.911 54.475 55.300 0.143 0.000 0.860 166 M CB 2.501 35.306 32.600 0.342 0.000 1.741 166 M HN -0.088 nan 8.290 nan 0.000 0.462 167 D N 0.940 121.408 120.400 0.113 0.000 2.359 167 D HA 0.107 4.750 4.640 0.005 0.000 0.250 167 D C 0.703 177.019 176.300 0.028 0.000 1.264 167 D CA 0.231 54.264 54.000 0.055 0.000 0.911 167 D CB 0.682 41.520 40.800 0.063 0.000 1.056 167 D HN 0.633 nan 8.370 nan 0.000 0.499 168 T N -0.598 113.869 114.554 -0.144 0.000 3.206 168 T HA 0.016 4.369 4.350 0.005 0.000 0.253 168 T C 1.384 175.985 174.700 -0.166 0.000 1.042 168 T CA 0.079 61.959 62.100 -0.366 0.000 0.931 168 T CB -0.203 68.296 68.868 -0.614 0.000 1.029 168 T HN 0.201 nan 8.240 nan 0.000 0.564 169 S N 1.234 116.898 115.700 -0.061 0.000 2.603 169 S HA 0.152 4.625 4.470 0.005 0.000 0.220 169 S C 0.352 174.954 174.600 0.005 0.000 0.967 169 S CA -0.326 57.858 58.200 -0.027 0.000 0.920 169 S CB -0.876 62.315 63.200 -0.015 0.000 0.773 169 S HN 0.886 nan 8.310 nan 0.000 0.529 170 N N -1.488 117.232 118.700 0.034 0.000 2.710 170 N HA 0.269 5.012 4.740 0.005 0.000 0.257 170 N C 0.175 175.760 175.510 0.125 0.000 1.140 170 N CA -0.778 52.308 53.050 0.060 0.000 0.953 170 N CB 0.242 38.758 38.487 0.048 0.000 1.664 170 N HN -0.204 nan 8.380 nan 0.000 0.497 171 M N 0.426 120.104 119.600 0.131 0.000 2.159 171 M HA -0.073 4.409 4.480 0.005 0.000 0.263 171 M C 0.425 176.853 176.300 0.212 0.000 1.063 171 M CA 1.430 56.857 55.300 0.211 0.000 1.110 171 M CB -0.941 31.741 32.600 0.136 0.000 1.374 171 M HN 0.697 nan 8.290 nan 0.000 0.411 172 D N -0.278 120.208 120.400 0.144 0.000 2.149 172 D HA -0.065 4.578 4.640 0.005 0.000 0.201 172 D C 2.179 178.549 176.300 0.117 0.000 0.972 172 D CA 0.978 55.052 54.000 0.123 0.000 0.835 172 D CB 0.260 41.113 40.800 0.087 0.000 0.966 172 D HN 0.179 nan 8.370 nan 0.000 0.476 173 V N 1.319 121.312 119.914 0.132 0.000 2.283 173 V HA -0.198 3.925 4.120 0.005 0.000 0.243 173 V C 2.185 178.399 176.094 0.200 0.000 1.039 173 V CA 0.945 63.324 62.300 0.131 0.000 1.016 173 V CB -0.562 31.326 31.823 0.109 0.000 0.650 173 V HN 0.042 nan 8.190 nan 0.000 0.449 174 F N 1.221 121.211 119.950 0.067 0.000 2.045 174 F HA -0.277 4.252 4.527 0.004 0.000 0.297 174 F C 2.336 178.208 175.800 0.121 0.000 1.114 174 F CA 2.062 60.117 58.000 0.092 0.000 1.207 174 F CB -0.940 38.106 39.000 0.077 0.000 0.964 174 F HN -0.030 nan 8.300 nan 0.000 0.486 175 V N 0.124 120.011 119.914 -0.044 0.000 2.332 175 V HA -0.343 3.780 4.120 0.005 0.000 0.248 175 V C 2.410 178.470 176.094 -0.056 0.000 1.055 175 V CA 2.258 64.455 62.300 -0.172 0.000 1.038 175 V CB -0.778 31.001 31.823 -0.073 0.000 0.651 175 V HN 0.433 nan 8.190 nan 0.000 0.450 176 Q N -0.212 119.601 119.800 0.021 0.000 2.079 176 Q HA -0.199 4.144 4.340 0.005 0.000 0.200 176 Q C 2.223 178.262 176.000 0.066 0.000 0.974 176 Q CA 1.865 57.691 55.803 0.039 0.000 0.840 176 Q CB -0.285 28.483 28.738 0.050 0.000 0.898 176 Q HN 0.700 nan 8.270 nan 0.000 0.430 177 Q N -1.301 118.554 119.800 0.092 0.000 2.020 177 Q HA -0.200 4.143 4.340 0.005 0.000 0.202 177 Q C 1.943 178.012 176.000 0.114 0.000 0.982 177 Q CA 1.615 57.491 55.803 0.122 0.000 0.838 177 Q CB -0.415 28.417 28.738 0.157 0.000 0.899 177 Q HN 0.492 nan 8.270 nan 0.000 0.423 178 Y N 0.896 121.143 120.300 -0.089 0.000 2.102 178 Y HA -0.351 4.202 4.550 0.005 0.000 0.280 178 Y C 2.303 178.136 175.900 -0.112 0.000 1.178 178 Y CA 1.673 59.672 58.100 -0.169 0.000 1.146 178 Y CB -0.168 37.996 38.460 -0.493 0.000 0.968 178 Y HN 0.160 nan 8.280 nan 0.000 0.504 179 A N -0.423 122.472 122.820 0.125 0.000 1.929 179 A HA -0.160 4.163 4.320 0.005 0.000 0.216 179 A C 1.894 179.495 177.584 0.028 0.000 1.176 179 A CA 1.744 53.820 52.037 0.064 0.000 0.628 179 A CB -0.665 18.342 19.000 0.013 0.000 0.816 179 A HN 0.500 nan 8.150 nan 0.000 0.444 180 D N -0.427 120.008 120.400 0.059 0.000 2.178 180 D HA -0.087 4.556 4.640 0.005 0.000 0.201 180 D C 1.877 178.172 176.300 -0.009 0.000 0.980 180 D CA 1.766 55.816 54.000 0.084 0.000 0.842 180 D CB -0.428 40.491 40.800 0.198 0.000 0.948 180 D HN 0.395 nan 8.370 nan 0.000 0.472 181 T N 0.412 114.960 114.554 -0.010 0.000 2.821 181 T HA -0.061 4.292 4.350 0.005 0.000 0.267 181 T C 2.260 176.824 174.700 -0.228 0.000 1.046 181 T CA 0.431 62.419 62.100 -0.186 0.000 1.139 181 T CB -0.118 68.723 68.868 -0.045 0.000 0.871 181 T HN -0.019 nan 8.240 nan 0.000 0.454 182 V N 1.587 121.408 119.914 -0.156 0.000 2.407 182 V HA -0.188 3.935 4.120 0.005 0.000 0.248 182 V C 2.419 178.426 176.094 -0.146 0.000 1.055 182 V CA 1.550 63.769 62.300 -0.136 0.000 1.049 182 V CB -0.487 31.299 31.823 -0.062 0.000 0.662 182 V HN 0.487 nan 8.190 nan 0.000 0.455 183 K N -0.694 119.630 120.400 -0.126 0.000 2.025 183 K HA -0.207 4.116 4.320 0.005 0.000 0.207 183 K C 2.226 178.718 176.600 -0.181 0.000 1.049 183 K CA 1.941 58.157 56.287 -0.119 0.000 0.933 183 K CB -0.468 31.994 32.500 -0.064 0.000 0.714 183 K HN 0.552 nan 8.250 nan 0.000 0.438 184 Y N 2.032 122.083 120.300 -0.415 0.000 2.151 184 Y HA -0.234 4.319 4.550 0.005 0.000 0.284 184 Y C 1.698 177.324 175.900 -0.456 0.000 1.166 184 Y CA 1.474 59.258 58.100 -0.526 0.000 1.163 184 Y CB -0.234 37.563 38.460 -1.104 0.000 0.974 184 Y HN -0.049 nan 8.280 nan 0.000 0.511 185 L N -0.099 120.792 121.223 -0.553 0.000 2.156 185 L HA -0.082 4.261 4.340 0.005 0.000 0.208 185 L C 1.619 178.281 176.870 -0.347 0.000 1.095 185 L CA 1.070 55.547 54.840 -0.604 0.000 0.770 185 L CB -0.640 41.147 42.059 -0.454 0.000 0.914 185 L HN 0.295 nan 8.230 nan 0.000 0.439 186 S N -0.836 114.720 115.700 -0.241 0.000 3.812 186 S HA 0.275 4.747 4.470 0.005 0.000 0.195 186 S C 0.391 174.896 174.600 -0.157 0.000 1.460 186 S CA -0.393 57.717 58.200 -0.149 0.000 1.052 186 S CB 0.356 63.495 63.200 -0.102 0.000 1.385 186 S HN 0.423 nan 8.310 nan 0.000 0.490 187 E N -0.068 120.010 120.200 -0.204 0.000 1.555 187 E HA 0.045 4.398 4.350 0.005 0.000 0.232 187 E C 0.192 176.648 176.600 -0.240 0.000 1.063 187 E CA -0.190 56.093 56.400 -0.196 0.000 1.393 187 E CB -0.150 29.425 29.700 -0.209 0.000 4.318 187 E HN 0.539 nan 8.360 nan 0.000 0.821 188 K N 0.000 120.156 120.400 -0.407 0.000 2.780 188 K HA 0.000 4.323 4.320 0.005 0.000 0.191 188 K CA 0.000 56.033 56.287 -0.423 0.000 0.838 188 K CB 0.000 32.018 32.500 -0.803 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543