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 2w4j_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVFRQENVDD YYDTGEELGS GQFAVVKKCR EKSTGLQYAA KFIKKRRTKS DATA SEQUENCE SRRGVSREDI EREVSILKEI QHPNVITLHE VYENKTDVIL ILELVAGGEL DATA SEQUENCE FDFLAEKESL TEEEATEFLK QILNGVYYLH SLQIAHFDLK PENIMLLDRN DATA SEQUENCE VPKPRIKIID FGLAHKIDFG NEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANVSA VNYEFEDEYF SNTSALAKDF DATA SEQUENCE IRRLLVKDPK KRMTIQDSLQ HPWIKP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.334 174.700 -0.609 0.000 1.109 2 T CA 0.000 61.885 62.100 -0.358 0.000 1.349 2 T CB 0.000 68.667 68.868 -0.335 0.000 0.612 3 V N -0.311 119.256 119.914 -0.577 0.000 2.881 3 V HA 1.004 5.121 4.120 -0.004 0.000 0.316 3 V C -1.221 174.449 176.094 -0.707 0.000 1.070 3 V CA -0.700 61.232 62.300 -0.614 0.000 0.976 3 V CB 1.232 32.892 31.823 -0.272 0.000 1.038 3 V HN 0.700 nan 8.190 nan 0.000 0.446 4 F N 0.048 119.953 119.950 -0.075 0.000 2.631 4 F HA 0.689 5.214 4.527 -0.004 0.000 0.350 4 F C 0.784 176.503 175.800 -0.135 0.000 1.080 4 F CA -1.315 56.615 58.000 -0.118 0.000 1.026 4 F CB 1.033 39.970 39.000 -0.106 0.000 1.347 4 F HN 0.419 nan 8.300 nan 0.000 0.501 5 R N 0.808 121.295 120.500 -0.023 0.000 2.449 5 R HA 0.090 4.427 4.340 -0.004 0.000 0.296 5 R C -0.107 176.207 176.300 0.023 0.000 1.047 5 R CA 0.182 56.185 56.100 -0.161 0.000 1.018 5 R CB 0.179 30.106 30.300 -0.620 0.000 0.962 5 R HN 0.702 nan 8.270 nan 0.000 0.428 6 Q N 1.295 121.137 119.800 0.069 0.000 2.219 6 Q HA 0.057 4.394 4.340 -0.004 0.000 0.209 6 Q C -0.390 175.715 176.000 0.175 0.000 0.854 6 Q CA -0.016 55.865 55.803 0.131 0.000 0.960 6 Q CB 0.814 29.601 28.738 0.081 0.000 1.116 6 Q HN 0.567 nan 8.270 nan 0.000 0.500 7 E N 1.338 121.676 120.200 0.230 0.000 2.408 7 E HA 0.006 4.354 4.350 -0.004 0.000 0.259 7 E C -0.133 176.670 176.600 0.338 0.000 1.110 7 E CA -0.263 56.316 56.400 0.298 0.000 0.929 7 E CB 0.438 30.396 29.700 0.430 0.000 0.971 7 E HN 0.033 nan 8.360 nan 0.000 0.438 8 N N 1.706 120.553 118.700 0.245 0.000 2.452 8 N HA -0.066 4.672 4.740 -0.004 0.000 0.266 8 N C 0.619 176.217 175.510 0.147 0.000 1.175 8 N CA 0.140 53.288 53.050 0.163 0.000 0.945 8 N CB 1.424 39.969 38.487 0.097 0.000 1.063 8 N HN 0.313 nan 8.380 nan 0.000 0.472 9 V N 3.784 123.689 119.914 -0.015 0.000 2.568 9 V HA -0.199 3.918 4.120 -0.004 0.000 0.253 9 V C 1.230 177.326 176.094 0.005 0.000 1.072 9 V CA 1.831 63.950 62.300 -0.302 0.000 1.084 9 V CB -0.254 31.253 31.823 -0.526 0.000 0.676 9 V HN 0.637 nan 8.190 nan 0.000 0.469 10 D N -0.140 120.287 120.400 0.044 0.000 2.350 10 D HA -0.112 4.526 4.640 -0.004 0.000 0.216 10 D C 1.544 177.843 176.300 -0.002 0.000 0.968 10 D CA 1.033 55.066 54.000 0.055 0.000 0.894 10 D CB -0.122 40.707 40.800 0.048 0.000 0.909 10 D HN 0.541 nan 8.370 nan 0.000 0.520 11 D N -0.696 119.666 120.400 -0.063 0.000 2.312 11 D HA -0.088 4.550 4.640 -0.004 0.000 0.211 11 D C 1.146 177.145 176.300 -0.503 0.000 0.964 11 D CA 0.699 54.518 54.000 -0.300 0.000 0.877 11 D CB 0.037 40.557 40.800 -0.467 0.000 0.924 11 D HN 0.386 nan 8.370 nan 0.000 0.515 12 Y N -1.942 118.363 120.300 0.007 0.000 2.430 12 Y HA 0.225 4.773 4.550 -0.005 0.000 0.254 12 Y C -0.075 175.650 175.900 -0.292 0.000 1.088 12 Y CA -0.186 57.861 58.100 -0.089 0.000 1.267 12 Y CB 0.617 39.074 38.460 -0.005 0.000 1.204 12 Y HN -0.182 nan 8.280 nan 0.000 0.515 13 Y N -0.010 120.332 120.300 0.070 0.000 2.553 13 Y HA 0.414 4.962 4.550 -0.004 0.000 0.347 13 Y C -0.672 175.252 175.900 0.040 0.000 1.019 13 Y CA -1.650 56.485 58.100 0.058 0.000 1.032 13 Y CB 1.536 40.010 38.460 0.025 0.000 1.284 13 Y HN -0.204 nan 8.280 nan 0.000 0.466 14 D N 1.194 121.714 120.400 0.201 0.000 2.256 14 D HA 0.313 4.951 4.640 -0.004 0.000 0.246 14 D C -0.437 175.960 176.300 0.161 0.000 1.042 14 D CA -0.252 53.831 54.000 0.139 0.000 0.841 14 D CB 2.053 42.904 40.800 0.086 0.000 1.223 14 D HN 0.590 nan 8.370 nan 0.000 0.470 15 T N -1.294 113.338 114.554 0.131 0.000 2.943 15 T HA 0.738 5.085 4.350 -0.004 0.000 0.284 15 T C 0.505 175.255 174.700 0.082 0.000 1.015 15 T CA -0.613 61.562 62.100 0.124 0.000 1.042 15 T CB 2.145 71.092 68.868 0.132 0.000 1.055 15 T HN 0.367 nan 8.240 nan 0.000 0.500 16 G N 0.161 109.007 108.800 0.076 0.000 3.382 16 G HA2 0.414 4.372 3.960 -0.004 0.000 0.183 16 G HA3 0.414 4.372 3.960 -0.004 0.000 0.183 16 G C -0.505 174.420 174.900 0.042 0.000 1.246 16 G CA -0.674 44.458 45.100 0.052 0.000 0.828 16 G HN 0.959 nan 8.290 nan 0.000 0.728 17 E N 0.845 121.069 120.200 0.040 0.000 2.442 17 E HA 0.076 4.424 4.350 -0.004 0.000 0.262 17 E C -0.318 176.305 176.600 0.039 0.000 1.004 17 E CA 0.065 56.485 56.400 0.034 0.000 0.928 17 E CB 0.528 30.249 29.700 0.034 0.000 0.937 17 E HN 0.330 nan 8.360 nan 0.000 0.446 18 E N 4.014 124.231 120.200 0.029 0.000 2.223 18 E HA 0.041 4.389 4.350 -0.004 0.000 0.282 18 E C 0.477 177.100 176.600 0.039 0.000 1.046 18 E CA -0.176 56.243 56.400 0.031 0.000 0.857 18 E CB 0.618 30.325 29.700 0.012 0.000 1.055 18 E HN 0.612 nan 8.360 nan 0.000 0.409 19 L N 3.496 124.749 121.223 0.051 0.000 2.354 19 L HA 0.333 4.670 4.340 -0.004 0.000 0.212 19 L C 1.094 177.991 176.870 0.046 0.000 1.091 19 L CA 0.544 55.415 54.840 0.051 0.000 0.828 19 L CB 0.217 42.312 42.059 0.061 0.000 0.973 19 L HN 0.677 nan 8.230 nan 0.000 0.461 20 G N -1.134 107.692 108.800 0.043 0.000 2.320 20 G HA2 0.449 4.407 3.960 -0.004 0.000 0.296 20 G HA3 0.449 4.407 3.960 -0.004 0.000 0.296 20 G C -1.583 173.334 174.900 0.029 0.000 1.306 20 G CA 0.177 45.295 45.100 0.030 0.000 0.836 20 G HN 0.038 nan 8.290 nan 0.000 0.517 21 S N -1.945 113.762 115.700 0.012 0.000 2.611 21 S HA 0.939 5.407 4.470 -0.004 0.000 0.268 21 S C -0.104 174.489 174.600 -0.012 0.000 1.156 21 S CA 0.213 58.418 58.200 0.009 0.000 0.817 21 S CB 1.482 64.681 63.200 -0.002 0.000 1.122 21 S HN 2.371 nan 8.310 nan 0.000 0.466 22 G N -0.631 108.159 108.800 -0.016 0.000 2.975 22 G HA2 0.494 4.452 3.960 -0.004 0.000 0.291 22 G HA3 0.494 4.452 3.960 -0.004 0.000 0.291 22 G C -0.002 174.830 174.900 -0.113 0.000 1.334 22 G CA -0.126 44.941 45.100 -0.054 0.000 0.843 22 G HN 0.770 nan 8.290 nan 0.000 0.548 23 Q N -1.420 118.242 119.800 -0.230 0.000 2.124 23 Q HA -0.027 4.310 4.340 -0.004 0.000 0.202 23 Q C 0.765 176.411 176.000 -0.591 0.000 0.977 23 Q CA 1.793 57.292 55.803 -0.507 0.000 0.850 23 Q CB -0.134 28.111 28.738 -0.820 0.000 0.901 23 Q HN 0.396 nan 8.270 nan 0.000 0.429 24 F N -1.079 118.886 119.950 0.026 0.000 2.735 24 F HA 0.510 5.034 4.527 -0.004 0.000 0.308 24 F C -0.069 175.758 175.800 0.045 0.000 1.112 24 F CA -0.248 57.772 58.000 0.033 0.000 1.235 24 F CB 1.041 40.061 39.000 0.034 0.000 1.027 24 F HN -0.030 nan 8.300 nan 0.000 0.528 25 A N 0.102 123.015 122.820 0.155 0.000 2.539 25 A HA 0.832 5.150 4.320 -0.004 0.000 0.296 25 A C -1.681 175.963 177.584 0.101 0.000 1.073 25 A CA -0.825 51.298 52.037 0.143 0.000 0.700 25 A CB 1.941 21.018 19.000 0.129 0.000 1.296 25 A HN -0.037 nan 8.150 nan 0.000 0.405 26 V N 1.741 121.735 119.914 0.134 0.000 2.841 26 V HA 0.708 4.826 4.120 -0.004 0.000 0.310 26 V C -1.394 174.812 176.094 0.187 0.000 1.090 26 V CA -0.430 61.930 62.300 0.099 0.000 0.930 26 V CB 2.083 33.916 31.823 0.016 0.000 1.014 26 V HN 0.922 nan 8.190 nan 0.000 0.425 27 V N 7.013 127.010 119.914 0.139 0.000 2.409 27 V HA 0.663 4.780 4.120 -0.004 0.000 0.291 27 V C -0.451 175.730 176.094 0.145 0.000 1.020 27 V CA -0.824 61.574 62.300 0.163 0.000 0.848 27 V CB 1.861 33.748 31.823 0.107 0.000 0.990 27 V HN 0.807 nan 8.190 nan 0.000 0.430 28 K N 3.264 123.784 120.400 0.199 0.000 2.324 28 K HA 0.480 4.797 4.320 -0.004 0.000 0.253 28 K C -0.457 176.227 176.600 0.139 0.000 0.932 28 K CA -0.928 55.453 56.287 0.156 0.000 0.799 28 K CB 2.664 35.282 32.500 0.198 0.000 1.154 28 K HN 0.580 nan 8.250 nan 0.000 0.425 29 K N 1.482 121.944 120.400 0.103 0.000 2.436 29 K HA 0.107 4.425 4.320 -0.004 0.000 0.275 29 K C -0.174 176.501 176.600 0.124 0.000 0.999 29 K CA -0.041 56.306 56.287 0.099 0.000 0.980 29 K CB 0.293 32.835 32.500 0.070 0.000 0.919 29 K HN 0.859 nan 8.250 nan 0.000 0.484 30 C N 1.741 121.133 119.300 0.153 0.000 3.241 30 C HA 0.715 5.172 4.460 -0.004 0.000 0.312 30 C C -1.182 173.966 174.990 0.264 0.000 1.350 30 C CA -1.273 57.871 59.018 0.210 0.000 1.415 30 C CB 1.540 29.414 27.740 0.224 0.000 1.770 30 C HN 1.037 nan 8.230 nan 0.000 0.466 31 R N 1.052 121.725 120.500 0.288 0.000 2.513 31 R HA 0.488 4.826 4.340 -0.004 0.000 0.301 31 R C -0.759 175.673 176.300 0.220 0.000 0.968 31 R CA -0.039 56.198 56.100 0.229 0.000 0.872 31 R CB 1.479 31.847 30.300 0.112 0.000 1.177 31 R HN 0.977 nan 8.270 nan 0.000 0.444 32 E N 3.285 123.585 120.200 0.166 0.000 2.290 32 E HA 0.033 4.381 4.350 -0.004 0.000 0.277 32 E C 0.197 176.732 176.600 -0.108 0.000 1.035 32 E CA -0.028 56.237 56.400 -0.224 0.000 0.873 32 E CB 1.022 30.652 29.700 -0.116 0.000 1.029 32 E HN 0.528 nan 8.360 nan 0.000 0.419 33 K N 1.576 121.885 120.400 -0.151 0.000 2.097 33 K HA -0.142 4.176 4.320 -0.004 0.000 0.206 33 K C 1.949 178.533 176.600 -0.025 0.000 1.049 33 K CA 1.617 57.870 56.287 -0.057 0.000 0.933 33 K CB 0.012 32.477 32.500 -0.058 0.000 0.717 33 K HN 0.502 nan 8.250 nan 0.000 0.442 34 S N -0.123 115.565 115.700 -0.020 0.000 2.489 34 S HA -0.073 4.394 4.470 -0.004 0.000 0.228 34 S C 1.817 176.431 174.600 0.024 0.000 0.995 34 S CA 1.283 59.492 58.200 0.016 0.000 0.934 34 S CB -0.132 63.093 63.200 0.041 0.000 0.771 34 S HN 0.403 nan 8.310 nan 0.000 0.522 35 T N -4.581 109.989 114.554 0.027 0.000 2.969 35 T HA 0.533 4.881 4.350 -0.004 0.000 0.258 35 T C 1.612 176.328 174.700 0.026 0.000 0.962 35 T CA 0.695 62.818 62.100 0.039 0.000 0.903 35 T CB -0.014 68.898 68.868 0.073 0.000 1.177 35 T HN 1.106 nan 8.240 nan 0.000 0.511 36 G N 1.873 110.687 108.800 0.022 0.000 2.184 36 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.264 36 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.264 36 G C 0.002 174.904 174.900 0.003 0.000 0.975 36 G CA 0.454 45.562 45.100 0.013 0.000 0.642 36 G HN 0.677 nan 8.290 nan 0.000 0.536 37 L N 0.270 121.499 121.223 0.011 0.000 2.417 37 L HA 0.454 4.791 4.340 -0.004 0.000 0.268 37 L C 0.898 177.682 176.870 -0.143 0.000 1.158 37 L CA -0.312 54.471 54.840 -0.094 0.000 0.819 37 L CB 0.790 42.778 42.059 -0.118 0.000 1.112 37 L HN 0.245 nan 8.230 nan 0.000 0.458 38 Q N 1.586 121.179 119.800 -0.345 0.000 2.266 38 Q HA 0.561 4.898 4.340 -0.004 0.000 0.261 38 Q C -1.624 174.000 176.000 -0.627 0.000 0.985 38 Q CA -0.552 55.090 55.803 -0.268 0.000 0.873 38 Q CB 2.222 30.890 28.738 -0.117 0.000 1.306 38 Q HN 0.358 nan 8.270 nan 0.000 0.447 39 Y N -0.723 119.607 120.300 0.049 0.000 2.677 39 Y HA 0.650 5.198 4.550 -0.004 0.000 0.334 39 Y C -0.767 175.151 175.900 0.028 0.000 1.154 39 Y CA -1.259 56.858 58.100 0.028 0.000 1.070 39 Y CB 1.721 40.205 38.460 0.039 0.000 1.294 39 Y HN 0.631 nan 8.280 nan 0.000 0.475 40 A N 0.827 123.763 122.820 0.192 0.000 2.267 40 A HA 0.777 5.094 4.320 -0.004 0.000 0.315 40 A C -0.848 176.775 177.584 0.066 0.000 1.297 40 A CA -0.505 51.601 52.037 0.115 0.000 0.865 40 A CB -0.171 18.885 19.000 0.094 0.000 1.165 40 A HN 0.801 nan 8.150 nan 0.000 0.513 41 A N 3.117 125.960 122.820 0.038 0.000 2.279 41 A HA 0.509 4.826 4.320 -0.004 0.000 0.306 41 A C 0.249 177.812 177.584 -0.034 0.000 1.300 41 A CA -0.379 51.591 52.037 -0.113 0.000 0.925 41 A CB -0.039 18.851 19.000 -0.183 0.000 1.152 41 A HN 0.748 nan 8.150 nan 0.000 0.544 42 K N 3.596 123.935 120.400 -0.103 0.000 2.268 42 K HA 0.436 4.754 4.320 -0.004 0.000 0.276 42 K C -1.588 174.967 176.600 -0.075 0.000 1.080 42 K CA -0.279 56.011 56.287 0.007 0.000 0.910 42 K CB 0.177 32.685 32.500 0.014 0.000 1.163 42 K HN 0.484 nan 8.250 nan 0.000 0.465 43 F N 5.739 125.689 119.950 -0.001 0.000 2.404 43 F HA 0.342 4.867 4.527 -0.004 0.000 0.358 43 F C 0.255 176.071 175.800 0.028 0.000 1.120 43 F CA -0.570 57.432 58.000 0.005 0.000 1.144 43 F CB 0.639 39.644 39.000 0.008 0.000 1.133 43 F HN 0.263 nan 8.300 nan 0.000 0.495 44 I N 3.680 124.341 120.570 0.152 0.000 2.339 44 I HA 0.247 4.415 4.170 -0.004 0.000 0.290 44 I C -0.092 176.100 176.117 0.125 0.000 0.994 44 I CA -1.234 60.144 61.300 0.130 0.000 1.191 44 I CB 1.558 39.600 38.000 0.070 0.000 1.343 44 I HN 0.337 nan 8.210 nan 0.000 0.458 45 K N 6.732 127.219 120.400 0.144 0.000 2.379 45 K HA 0.174 4.492 4.320 -0.004 0.000 0.284 45 K C -0.382 176.238 176.600 0.035 0.000 1.044 45 K CA 0.038 56.391 56.287 0.110 0.000 0.974 45 K CB 0.430 33.022 32.500 0.153 0.000 0.962 45 K HN 0.361 nan 8.250 nan 0.000 0.474 46 K N 3.431 123.851 120.400 0.033 0.000 2.202 46 K HA 0.174 4.491 4.320 -0.004 0.000 0.264 46 K C 0.023 176.602 176.600 -0.035 0.000 1.010 46 K CA -0.479 55.809 56.287 0.001 0.000 0.940 46 K CB 0.633 33.150 32.500 0.028 0.000 0.983 46 K HN 0.477 nan 8.250 nan 0.000 0.475 47 R N 1.230 121.693 120.500 -0.063 0.000 2.537 47 R HA -0.000 4.338 4.340 -0.004 0.000 0.280 47 R C 1.313 177.595 176.300 -0.029 0.000 1.058 47 R CA 0.274 56.334 56.100 -0.066 0.000 1.057 47 R CB 0.563 30.821 30.300 -0.071 0.000 0.973 47 R HN 0.773 nan 8.270 nan 0.000 0.438 48 R N 1.356 121.843 120.500 -0.022 0.000 2.254 48 R HA -0.008 4.329 4.340 -0.004 0.000 0.195 48 R C 1.192 177.488 176.300 -0.008 0.000 0.957 48 R CA 1.410 57.506 56.100 -0.006 0.000 1.024 48 R CB -0.218 30.083 30.300 0.001 0.000 0.952 48 R HN 0.849 nan 8.270 nan 0.000 0.484 49 T N -5.177 109.368 114.554 -0.015 0.000 2.778 49 T HA 0.375 4.722 4.350 -0.004 0.000 0.293 49 T C 0.460 175.148 174.700 -0.020 0.000 1.144 49 T CA -0.410 61.682 62.100 -0.014 0.000 1.010 49 T CB 1.825 70.687 68.868 -0.010 0.000 1.325 49 T HN 0.062 nan 8.240 nan 0.000 0.515 50 K N 0.285 120.674 120.400 -0.017 0.000 2.062 50 K HA -0.006 4.312 4.320 -0.004 0.000 0.205 50 K C 2.249 178.835 176.600 -0.023 0.000 1.051 50 K CA 1.502 57.777 56.287 -0.020 0.000 0.941 50 K CB -0.168 32.323 32.500 -0.016 0.000 0.719 50 K HN 0.698 nan 8.250 nan 0.000 0.440 51 S N -0.107 115.582 115.700 -0.019 0.000 2.593 51 S HA 0.043 4.511 4.470 -0.004 0.000 0.217 51 S C 0.802 175.390 174.600 -0.020 0.000 0.966 51 S CA -0.426 57.763 58.200 -0.019 0.000 0.914 51 S CB 0.262 63.454 63.200 -0.014 0.000 0.776 51 S HN 0.036 nan 8.310 nan 0.000 0.523 52 S N 2.260 117.945 115.700 -0.025 0.000 2.572 52 S HA 0.240 4.708 4.470 -0.004 0.000 0.279 52 S C 1.443 176.019 174.600 -0.040 0.000 1.341 52 S CA -0.663 57.520 58.200 -0.027 0.000 1.043 52 S CB 0.544 63.725 63.200 -0.031 0.000 0.887 52 S HN 0.584 nan 8.310 nan 0.000 0.516 53 R N 3.681 124.167 120.500 -0.024 0.000 2.334 53 R HA 0.230 4.568 4.340 -0.004 0.000 0.212 53 R C -0.087 176.189 176.300 -0.039 0.000 0.897 53 R CA 0.183 56.271 56.100 -0.020 0.000 1.056 53 R CB -0.406 29.909 30.300 0.026 0.000 1.046 53 R HN 0.515 nan 8.270 nan 0.000 0.513 54 R N 0.997 121.474 120.500 -0.039 0.000 2.459 54 R HA 0.473 4.810 4.340 -0.004 0.000 0.281 54 R C 0.110 176.246 176.300 -0.273 0.000 1.050 54 R CA 0.425 56.513 56.100 -0.020 0.000 1.055 54 R CB 1.005 31.342 30.300 0.061 0.000 1.045 54 R HN 0.389 nan 8.270 nan 0.000 0.495 55 G N 0.505 108.970 108.800 -0.559 0.000 2.782 55 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.228 55 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.228 55 G C -0.920 173.486 174.900 -0.825 0.000 1.372 55 G CA -0.737 44.012 45.100 -0.586 0.000 0.862 55 G HN 0.447 nan 8.290 nan 0.000 0.547 56 V N 0.839 120.500 119.914 -0.422 0.000 2.459 56 V HA 0.656 4.774 4.120 -0.004 0.000 0.295 56 V C 1.100 177.111 176.094 -0.137 0.000 1.029 56 V CA 0.077 62.212 62.300 -0.274 0.000 0.874 56 V CB 1.396 33.148 31.823 -0.118 0.000 0.985 56 V HN 1.785 nan 8.190 nan 0.000 0.438 57 S N 4.463 120.100 115.700 -0.104 0.000 2.566 57 S HA 0.095 4.563 4.470 -0.004 0.000 0.280 57 S C 1.126 175.715 174.600 -0.018 0.000 1.343 57 S CA 0.054 58.223 58.200 -0.052 0.000 1.036 57 S CB 0.623 63.801 63.200 -0.036 0.000 0.866 57 S HN 0.753 nan 8.310 nan 0.000 0.526 58 R N 0.976 121.474 120.500 -0.004 0.000 2.096 58 R HA -0.137 4.201 4.340 -0.004 0.000 0.235 58 R C 2.365 178.682 176.300 0.028 0.000 1.127 58 R CA 1.774 57.888 56.100 0.023 0.000 0.968 58 R CB -0.409 29.900 30.300 0.016 0.000 0.861 58 R HN 0.961 nan 8.270 nan 0.000 0.440 59 E N 0.156 120.362 120.200 0.011 0.000 2.058 59 E HA -0.230 4.117 4.350 -0.004 0.000 0.194 59 E C 1.050 177.657 176.600 0.011 0.000 0.997 59 E CA 1.883 58.290 56.400 0.011 0.000 0.801 59 E CB 0.013 29.718 29.700 0.009 0.000 0.746 59 E HN 0.333 nan 8.360 nan 0.000 0.450 60 D N 0.176 120.582 120.400 0.009 0.000 2.144 60 D HA -0.102 4.536 4.640 -0.004 0.000 0.200 60 D C 2.020 178.328 176.300 0.012 0.000 0.978 60 D CA 0.792 54.797 54.000 0.007 0.000 0.833 60 D CB -0.124 40.685 40.800 0.015 0.000 0.961 60 D HN 0.317 nan 8.370 nan 0.000 0.470 61 I N 1.165 121.751 120.570 0.027 0.000 2.179 61 I HA -0.207 3.960 4.170 -0.004 0.000 0.242 61 I C 2.193 178.346 176.117 0.059 0.000 1.088 61 I CA 1.076 62.399 61.300 0.039 0.000 1.357 61 I CB -0.204 37.831 38.000 0.059 0.000 1.051 61 I HN -0.021 nan 8.210 nan 0.000 0.409 62 E N 0.483 120.742 120.200 0.099 0.000 2.150 62 E HA -0.232 4.115 4.350 -0.004 0.000 0.193 62 E C 2.216 178.849 176.600 0.055 0.000 0.985 62 E CA 0.690 57.171 56.400 0.135 0.000 0.814 62 E CB -0.172 29.596 29.700 0.114 0.000 0.752 62 E HN 0.429 nan 8.360 nan 0.000 0.466 63 R N 1.454 121.956 120.500 0.004 0.000 2.073 63 R HA -0.178 4.160 4.340 -0.004 0.000 0.234 63 R C 2.246 178.524 176.300 -0.037 0.000 1.134 63 R CA 1.650 57.721 56.100 -0.047 0.000 0.952 63 R CB -0.059 30.166 30.300 -0.126 0.000 0.850 63 R HN 0.124 nan 8.270 nan 0.000 0.433 64 E N -0.173 120.018 120.200 -0.016 0.000 2.058 64 E HA -0.178 4.170 4.350 -0.004 0.000 0.194 64 E C 1.862 178.452 176.600 -0.017 0.000 0.997 64 E CA 1.773 58.180 56.400 0.011 0.000 0.801 64 E CB 0.054 29.772 29.700 0.030 0.000 0.746 64 E HN 0.222 nan 8.360 nan 0.000 0.450 65 V N 0.680 120.576 119.914 -0.031 0.000 2.287 65 V HA -0.267 3.851 4.120 -0.004 0.000 0.248 65 V C 2.428 178.502 176.094 -0.033 0.000 1.053 65 V CA 2.032 64.295 62.300 -0.061 0.000 1.027 65 V CB -0.540 31.236 31.823 -0.078 0.000 0.646 65 V HN 0.265 nan 8.190 nan 0.000 0.447 66 S N -0.267 115.431 115.700 -0.004 0.000 2.383 66 S HA -0.069 4.398 4.470 -0.004 0.000 0.227 66 S C 1.878 176.452 174.600 -0.043 0.000 1.026 66 S CA 1.504 59.697 58.200 -0.011 0.000 0.981 66 S CB -0.307 62.890 63.200 -0.005 0.000 0.818 66 S HN 0.501 nan 8.310 nan 0.000 0.472 67 I N 1.235 121.773 120.570 -0.054 0.000 2.202 67 I HA -0.167 4.001 4.170 -0.004 0.000 0.242 67 I C 2.087 178.106 176.117 -0.164 0.000 1.091 67 I CA 1.031 62.283 61.300 -0.079 0.000 1.368 67 I CB -0.352 37.630 38.000 -0.029 0.000 1.058 67 I HN 0.220 nan 8.210 nan 0.000 0.410 68 L N 0.525 121.627 121.223 -0.202 0.000 2.042 68 L HA -0.249 4.088 4.340 -0.004 0.000 0.210 68 L C 2.523 179.303 176.870 -0.149 0.000 1.076 68 L CA 1.570 56.255 54.840 -0.259 0.000 0.749 68 L CB -0.521 41.420 42.059 -0.197 0.000 0.893 68 L HN 0.174 nan 8.230 nan 0.000 0.432 69 K N -0.249 120.095 120.400 -0.094 0.000 2.209 69 K HA -0.184 4.133 4.320 -0.004 0.000 0.204 69 K C 1.879 178.455 176.600 -0.039 0.000 1.048 69 K CA 1.147 57.400 56.287 -0.057 0.000 0.940 69 K CB -0.060 32.418 32.500 -0.037 0.000 0.729 69 K HN 0.422 nan 8.250 nan 0.000 0.451 70 E N 0.809 120.982 120.200 -0.044 0.000 2.274 70 E HA -0.060 4.288 4.350 -0.004 0.000 0.194 70 E C 0.827 177.450 176.600 0.039 0.000 0.996 70 E CA 0.424 56.815 56.400 -0.015 0.000 0.840 70 E CB -0.017 29.663 29.700 -0.034 0.000 0.772 70 E HN 0.393 nan 8.360 nan 0.000 0.491 71 I N -0.941 119.644 120.570 0.025 0.000 2.392 71 I HA 0.460 4.627 4.170 -0.004 0.000 0.295 71 I C -0.682 175.483 176.117 0.079 0.000 0.985 71 I CA -0.918 60.469 61.300 0.146 0.000 1.221 71 I CB 1.415 39.478 38.000 0.105 0.000 1.366 71 I HN -0.277 nan 8.210 nan 0.000 0.467 72 Q N 5.349 125.197 119.800 0.080 0.000 2.406 72 Q HA 0.429 4.767 4.340 -0.004 0.000 0.244 72 Q C -1.687 174.161 176.000 -0.253 0.000 0.884 72 Q CA -0.363 55.408 55.803 -0.052 0.000 0.813 72 Q CB 0.764 29.503 28.738 0.002 0.000 1.368 72 Q HN 0.862 nan 8.270 nan 0.000 0.439 73 H N 3.307 122.132 119.070 -0.409 0.000 3.079 73 H HA 0.288 4.843 4.556 -0.003 0.000 0.356 73 H C -2.436 172.753 175.328 -0.231 0.000 1.221 73 H CA -1.700 54.051 56.048 -0.495 0.000 1.185 73 H CB 2.242 31.393 29.762 -1.018 0.000 1.882 73 H HN 0.348 nan 8.280 nan 0.000 0.543 74 P HA -0.039 nan 4.420 nan 0.000 0.219 74 P C 0.052 177.346 177.300 -0.010 0.000 1.146 74 P CA 1.369 64.335 63.100 -0.224 0.000 0.808 74 P CB 0.237 31.763 31.700 -0.291 0.000 0.779 75 N N -1.405 117.435 118.700 0.232 0.000 2.251 75 N HA 0.154 4.892 4.740 -0.004 0.000 0.217 75 N C -0.777 174.850 175.510 0.194 0.000 1.124 75 N CA -0.169 53.014 53.050 0.220 0.000 0.843 75 N CB 0.526 39.162 38.487 0.248 0.000 1.024 75 N HN -0.061 nan 8.380 nan 0.000 0.501 76 V N 1.106 121.126 119.914 0.177 0.000 2.925 76 V HA 0.435 4.552 4.120 -0.004 0.000 0.311 76 V C 0.115 176.285 176.094 0.127 0.000 1.104 76 V CA -1.406 61.009 62.300 0.192 0.000 0.954 76 V CB 2.015 33.971 31.823 0.221 0.000 1.022 76 V HN 0.078 nan 8.190 nan 0.000 0.427 77 I N 0.801 121.469 120.570 0.163 0.000 2.779 77 I HA 0.660 4.828 4.170 -0.004 0.000 0.285 77 I C 0.586 176.717 176.117 0.024 0.000 1.134 77 I CA 0.143 61.503 61.300 0.099 0.000 1.398 77 I CB 1.078 39.159 38.000 0.135 0.000 1.404 77 I HN 0.825 nan 8.210 nan 0.000 0.587 78 T N 3.091 117.662 114.554 0.028 0.000 2.949 78 T HA 0.629 4.976 4.350 -0.004 0.000 0.287 78 T C -0.596 174.122 174.700 0.029 0.000 1.034 78 T CA -0.896 61.208 62.100 0.007 0.000 1.018 78 T CB 1.842 70.726 68.868 0.027 0.000 1.135 78 T HN 0.622 nan 8.240 nan 0.000 0.532 79 L N 1.290 122.515 121.223 0.004 0.000 2.282 79 L HA 0.394 4.731 4.340 -0.004 0.000 0.288 79 L C 1.055 177.954 176.870 0.050 0.000 1.033 79 L CA -0.335 54.506 54.840 0.002 0.000 0.807 79 L CB 0.807 42.829 42.059 -0.061 0.000 1.209 79 L HN 0.934 nan 8.230 nan 0.000 0.423 80 H N 3.714 122.738 119.070 -0.077 0.000 2.361 80 H HA 0.308 4.862 4.556 -0.004 0.000 0.308 80 H C -0.413 174.831 175.328 -0.140 0.000 1.053 80 H CA 0.568 56.544 56.048 -0.119 0.000 1.377 80 H CB 0.857 30.444 29.762 -0.291 0.000 1.434 80 H HN 0.673 nan 8.280 nan 0.000 0.548 81 E N 0.031 120.093 120.200 -0.230 0.000 2.423 81 E HA 0.362 4.710 4.350 -0.004 0.000 0.280 81 E C -1.616 174.844 176.600 -0.234 0.000 1.030 81 E CA -0.710 55.516 56.400 -0.289 0.000 0.812 81 E CB 3.271 32.810 29.700 -0.267 0.000 1.313 81 E HN -0.047 nan 8.360 nan 0.000 0.456 82 V N 1.579 121.307 119.914 -0.310 0.000 2.709 82 V HA 0.473 4.590 4.120 -0.004 0.000 0.308 82 V C -1.396 174.479 176.094 -0.364 0.000 1.062 82 V CA -0.788 61.302 62.300 -0.351 0.000 0.901 82 V CB 1.078 32.520 31.823 -0.635 0.000 1.003 82 V HN 0.569 nan 8.190 nan 0.000 0.425 83 Y N 1.955 122.118 120.300 -0.228 0.000 2.621 83 Y HA 0.776 5.324 4.550 -0.005 0.000 0.334 83 Y C 0.304 176.169 175.900 -0.058 0.000 1.074 83 Y CA -0.857 57.187 58.100 -0.095 0.000 1.149 83 Y CB 2.026 40.426 38.460 -0.100 0.000 1.302 83 Y HN 0.794 nan 8.280 nan 0.000 0.501 84 E N 0.319 120.644 120.200 0.209 0.000 2.412 84 E HA 0.562 4.910 4.350 -0.004 0.000 0.279 84 E C -1.877 174.816 176.600 0.155 0.000 0.984 84 E CA -1.091 55.410 56.400 0.167 0.000 0.788 84 E CB 2.355 32.195 29.700 0.233 0.000 1.277 84 E HN 0.633 nan 8.360 nan 0.000 0.455 85 N N 0.280 119.057 118.700 0.128 0.000 3.278 85 N HA 0.296 5.034 4.740 -0.004 0.000 0.307 85 N C 0.087 175.651 175.510 0.091 0.000 1.551 85 N CA -0.890 52.226 53.050 0.110 0.000 0.794 85 N CB 0.441 38.997 38.487 0.114 0.000 1.770 85 N HN 0.328 nan 8.380 nan 0.000 0.612 86 K N -0.738 119.706 120.400 0.074 0.000 2.209 86 K HA -0.060 4.258 4.320 -0.004 0.000 0.204 86 K C 1.169 177.805 176.600 0.060 0.000 1.048 86 K CA 1.354 57.676 56.287 0.059 0.000 0.940 86 K CB -0.457 32.071 32.500 0.047 0.000 0.729 86 K HN 0.740 nan 8.250 nan 0.000 0.451 87 T N 0.047 114.644 114.554 0.072 0.000 2.939 87 T HA -0.015 4.333 4.350 -0.004 0.000 0.254 87 T C 0.028 174.782 174.700 0.089 0.000 1.041 87 T CA 0.590 62.734 62.100 0.074 0.000 1.142 87 T CB 0.314 69.228 68.868 0.077 0.000 0.874 87 T HN 0.062 nan 8.240 nan 0.000 0.452 88 D N 0.283 120.750 120.400 0.112 0.000 2.645 88 D HA 0.466 5.103 4.640 -0.004 0.000 0.228 88 D C -1.185 175.172 176.300 0.095 0.000 1.148 88 D CA -0.373 53.704 54.000 0.128 0.000 0.860 88 D CB 2.631 43.566 40.800 0.224 0.000 1.548 88 D HN 0.026 nan 8.370 nan 0.000 0.460 89 V N 1.608 121.556 119.914 0.057 0.000 2.481 89 V HA 0.445 4.562 4.120 -0.004 0.000 0.286 89 V C 0.054 176.080 176.094 -0.114 0.000 1.042 89 V CA -0.574 61.715 62.300 -0.018 0.000 0.928 89 V CB 1.348 33.144 31.823 -0.045 0.000 0.986 89 V HN 0.350 nan 8.190 nan 0.000 0.462 90 I N 5.555 126.001 120.570 -0.207 0.000 2.420 90 I HA 0.373 4.541 4.170 -0.004 0.000 0.282 90 I C -0.788 175.129 176.117 -0.334 0.000 1.019 90 I CA -0.203 60.855 61.300 -0.402 0.000 1.130 90 I CB 1.409 39.068 38.000 -0.568 0.000 1.262 90 I HN 0.321 nan 8.210 nan 0.000 0.454 91 L N 7.044 128.081 121.223 -0.310 0.000 2.265 91 L HA 0.383 4.721 4.340 -0.004 0.000 0.288 91 L C -0.168 176.571 176.870 -0.219 0.000 1.058 91 L CA -0.155 54.537 54.840 -0.246 0.000 0.809 91 L CB 0.614 42.567 42.059 -0.177 0.000 1.179 91 L HN 0.370 nan 8.230 nan 0.000 0.429 92 I N 5.598 126.048 120.570 -0.201 0.000 2.281 92 I HA 0.252 4.420 4.170 -0.004 0.000 0.293 92 I C 0.098 176.186 176.117 -0.048 0.000 1.085 92 I CA -0.084 61.104 61.300 -0.187 0.000 1.257 92 I CB 0.007 37.833 38.000 -0.290 0.000 1.430 92 I HN 0.435 nan 8.210 nan 0.000 0.489 93 L N 4.489 125.733 121.223 0.035 0.000 2.352 93 L HA 0.415 4.752 4.340 -0.004 0.000 0.269 93 L C 0.855 177.858 176.870 0.222 0.000 1.034 93 L CA -0.889 54.012 54.840 0.101 0.000 0.806 93 L CB 1.281 43.386 42.059 0.075 0.000 1.244 93 L HN 0.522 nan 8.230 nan 0.000 0.447 94 E N 1.592 121.908 120.200 0.194 0.000 2.529 94 E HA -0.021 4.326 4.350 -0.004 0.000 0.259 94 E C -0.798 175.861 176.600 0.097 0.000 0.966 94 E CA -0.504 55.991 56.400 0.159 0.000 0.937 94 E CB 0.775 30.532 29.700 0.094 0.000 0.923 94 E HN 0.307 nan 8.360 nan 0.000 0.468 95 L N 5.521 126.763 121.223 0.031 0.000 2.367 95 L HA 0.189 4.527 4.340 -0.004 0.000 0.275 95 L C -1.125 175.750 176.870 0.007 0.000 1.129 95 L CA -0.109 54.739 54.840 0.013 0.000 0.839 95 L CB 1.280 43.312 42.059 -0.044 0.000 1.133 95 L HN 0.328 nan 8.230 nan 0.000 0.453 96 V N 6.104 126.034 119.914 0.027 0.000 2.326 96 V HA 0.524 4.641 4.120 -0.004 0.000 0.281 96 V C 0.771 176.880 176.094 0.024 0.000 1.015 96 V CA 0.066 62.380 62.300 0.024 0.000 0.823 96 V CB 0.734 32.580 31.823 0.038 0.000 1.009 96 V HN 0.957 nan 8.190 nan 0.000 0.436 97 A N 3.212 126.040 122.820 0.014 0.000 2.308 97 A HA 0.429 4.747 4.320 -0.004 0.000 0.217 97 A C 1.739 179.340 177.584 0.028 0.000 1.216 97 A CA 0.721 52.768 52.037 0.017 0.000 0.864 97 A CB 0.136 19.138 19.000 0.003 0.000 0.902 97 A HN 0.934 nan 8.150 nan 0.000 0.499 98 G N -0.688 108.131 108.800 0.031 0.000 3.337 98 G HA2 0.477 4.435 3.960 -0.004 0.000 0.246 98 G HA3 0.477 4.435 3.960 -0.004 0.000 0.246 98 G C 0.803 175.742 174.900 0.065 0.000 1.131 98 G CA 0.486 45.612 45.100 0.044 0.000 0.773 98 G HN 1.444 nan 8.290 nan 0.000 0.544 99 G N 0.074 108.911 108.800 0.062 0.000 2.829 99 G HA2 -0.176 3.781 3.960 -0.004 0.000 0.628 99 G HA3 -0.176 3.781 3.960 -0.004 0.000 0.628 99 G C -0.338 174.607 174.900 0.075 0.000 1.412 99 G CA -0.652 44.495 45.100 0.078 0.000 0.864 99 G HN 0.445 nan 8.290 nan 0.000 0.544 100 E N -0.457 119.800 120.200 0.096 0.000 2.383 100 E HA 0.314 4.662 4.350 -0.004 0.000 0.264 100 E C 1.555 178.212 176.600 0.095 0.000 1.050 100 E CA -0.347 56.108 56.400 0.093 0.000 0.896 100 E CB 1.173 30.956 29.700 0.139 0.000 0.982 100 E HN 0.580 nan 8.360 nan 0.000 0.424 101 L N 3.486 124.720 121.223 0.018 0.000 2.043 101 L HA -0.206 4.132 4.340 -0.004 0.000 0.212 101 L C 1.792 178.698 176.870 0.060 0.000 1.075 101 L CA 1.689 56.492 54.840 -0.060 0.000 0.752 101 L CB -0.536 41.395 42.059 -0.214 0.000 0.891 101 L HN 0.715 nan 8.230 nan 0.000 0.432 102 F N 0.634 120.570 119.950 -0.024 0.000 2.091 102 F HA -0.306 4.219 4.527 -0.004 0.000 0.299 102 F C 2.194 178.016 175.800 0.036 0.000 1.103 102 F CA 2.364 60.368 58.000 0.007 0.000 1.228 102 F CB -0.444 38.558 39.000 0.003 0.000 0.984 102 F HN 0.248 nan 8.300 nan 0.000 0.477 103 D N -0.449 120.047 120.400 0.161 0.000 2.149 103 D HA -0.179 4.459 4.640 -0.004 0.000 0.201 103 D C 2.143 178.455 176.300 0.020 0.000 0.972 103 D CA 1.172 55.212 54.000 0.065 0.000 0.835 103 D CB -0.683 40.218 40.800 0.170 0.000 0.966 103 D HN 0.385 nan 8.370 nan 0.000 0.476 104 F N 1.621 121.534 119.950 -0.061 0.000 2.095 104 F HA -0.162 4.363 4.527 -0.004 0.000 0.298 104 F C 2.181 177.923 175.800 -0.097 0.000 1.104 104 F CA 1.229 59.196 58.000 -0.054 0.000 1.232 104 F CB -0.173 38.807 39.000 -0.034 0.000 0.987 104 F HN -0.148 nan 8.300 nan 0.000 0.475 105 L N -0.274 120.940 121.223 -0.014 0.000 2.141 105 L HA -0.147 4.191 4.340 -0.004 0.000 0.209 105 L C 2.740 179.470 176.870 -0.234 0.000 1.094 105 L CA 0.890 55.655 54.840 -0.125 0.000 0.763 105 L CB -1.090 40.910 42.059 -0.098 0.000 0.908 105 L HN 0.248 nan 8.230 nan 0.000 0.437 106 A N 0.088 122.728 122.820 -0.300 0.000 1.933 106 A HA -0.206 4.112 4.320 -0.004 0.000 0.218 106 A C 2.162 179.621 177.584 -0.208 0.000 1.175 106 A CA 1.691 53.556 52.037 -0.287 0.000 0.628 106 A CB -0.280 18.511 19.000 -0.348 0.000 0.814 106 A HN 0.442 nan 8.150 nan 0.000 0.444 107 E N -0.556 119.513 120.200 -0.218 0.000 2.140 107 E HA 0.036 4.383 4.350 -0.004 0.000 0.191 107 E C 0.529 176.987 176.600 -0.236 0.000 0.973 107 E CA 0.301 56.585 56.400 -0.193 0.000 0.829 107 E CB 0.134 29.732 29.700 -0.171 0.000 0.781 107 E HN 0.307 nan 8.360 nan 0.000 0.466 108 K N 1.103 121.291 120.400 -0.352 0.000 2.098 108 K HA 0.226 4.544 4.320 -0.004 0.000 0.257 108 K C 0.189 176.662 176.600 -0.212 0.000 0.999 108 K CA 0.044 56.119 56.287 -0.352 0.000 0.924 108 K CB 1.018 33.158 32.500 -0.599 0.000 1.028 108 K HN 0.073 nan 8.250 nan 0.000 0.466 109 E N 1.063 121.172 120.200 -0.152 0.000 2.425 109 E HA -0.011 4.337 4.350 -0.004 0.000 0.258 109 E C 0.125 176.672 176.600 -0.087 0.000 1.151 109 E CA -0.028 56.310 56.400 -0.102 0.000 0.958 109 E CB 0.283 29.940 29.700 -0.071 0.000 0.968 109 E HN 0.532 nan 8.360 nan 0.000 0.451 110 S N 0.099 115.755 115.700 -0.074 0.000 2.643 110 S HA 0.036 4.503 4.470 -0.004 0.000 0.310 110 S C 0.299 174.882 174.600 -0.028 0.000 1.253 110 S CA -0.173 57.988 58.200 -0.065 0.000 1.047 110 S CB -0.736 62.422 63.200 -0.071 0.000 0.767 110 S HN 0.468 nan 8.310 nan 0.000 0.498 111 L N 4.625 125.849 121.223 0.001 0.000 2.417 111 L HA 0.294 4.631 4.340 -0.004 0.000 0.268 111 L C 1.352 178.240 176.870 0.029 0.000 1.158 111 L CA -0.764 54.109 54.840 0.055 0.000 0.819 111 L CB 0.658 42.795 42.059 0.130 0.000 1.112 111 L HN 0.815 nan 8.230 nan 0.000 0.458 112 T N -2.200 112.376 114.554 0.035 0.000 2.813 112 T HA 0.021 4.369 4.350 -0.004 0.000 0.297 112 T C 0.906 175.636 174.700 0.050 0.000 1.036 112 T CA -0.480 61.636 62.100 0.027 0.000 1.044 112 T CB 1.160 70.036 68.868 0.013 0.000 0.993 112 T HN 0.742 nan 8.240 nan 0.000 0.535 113 E N -0.018 120.220 120.200 0.064 0.000 2.110 113 E HA -0.189 4.159 4.350 -0.004 0.000 0.193 113 E C 2.032 178.654 176.600 0.037 0.000 0.988 113 E CA 1.295 57.770 56.400 0.124 0.000 0.804 113 E CB -0.034 29.778 29.700 0.187 0.000 0.745 113 E HN 0.889 nan 8.360 nan 0.000 0.458 114 E N 0.410 120.600 120.200 -0.017 0.000 2.051 114 E HA -0.238 4.110 4.350 -0.004 0.000 0.192 114 E C 1.816 178.356 176.600 -0.099 0.000 0.991 114 E CA 1.315 57.663 56.400 -0.086 0.000 0.799 114 E CB 0.067 29.722 29.700 -0.075 0.000 0.748 114 E HN 0.298 nan 8.360 nan 0.000 0.449 115 E N 0.091 120.263 120.200 -0.048 0.000 2.077 115 E HA -0.196 4.151 4.350 -0.004 0.000 0.193 115 E C 2.021 178.628 176.600 0.011 0.000 0.989 115 E CA 0.953 57.319 56.400 -0.056 0.000 0.800 115 E CB -0.138 29.590 29.700 0.047 0.000 0.746 115 E HN 0.363 nan 8.360 nan 0.000 0.452 116 A N 0.700 123.577 122.820 0.095 0.000 1.902 116 A HA -0.174 4.144 4.320 -0.004 0.000 0.217 116 A C 2.359 179.969 177.584 0.044 0.000 1.181 116 A CA 1.862 54.002 52.037 0.173 0.000 0.623 116 A CB -0.801 18.316 19.000 0.196 0.000 0.818 116 A HN 0.179 nan 8.150 nan 0.000 0.443 117 T N -0.191 114.271 114.554 -0.154 0.000 2.821 117 T HA -0.083 4.265 4.350 -0.004 0.000 0.267 117 T C 1.799 176.352 174.700 -0.246 0.000 1.046 117 T CA 1.314 63.189 62.100 -0.376 0.000 1.139 117 T CB -0.171 68.333 68.868 -0.607 0.000 0.871 117 T HN 0.433 nan 8.240 nan 0.000 0.454 118 E N 0.588 120.658 120.200 -0.217 0.000 2.077 118 E HA -0.019 4.328 4.350 -0.004 0.000 0.193 118 E C 1.891 178.362 176.600 -0.214 0.000 0.989 118 E CA 0.987 57.238 56.400 -0.248 0.000 0.800 118 E CB -0.350 29.155 29.700 -0.324 0.000 0.746 118 E HN 0.579 nan 8.360 nan 0.000 0.452 119 F N 0.375 120.271 119.950 -0.091 0.000 2.113 119 F HA -0.179 4.346 4.527 -0.004 0.000 0.297 119 F C 2.415 178.179 175.800 -0.059 0.000 1.103 119 F CA 0.365 58.321 58.000 -0.072 0.000 1.248 119 F CB -0.216 38.755 39.000 -0.047 0.000 0.999 119 F HN 0.053 nan 8.300 nan 0.000 0.475 120 L N 0.872 122.174 121.223 0.132 0.000 2.046 120 L HA -0.210 4.128 4.340 -0.004 0.000 0.208 120 L C 2.058 178.934 176.870 0.010 0.000 1.077 120 L CA 1.888 56.765 54.840 0.062 0.000 0.747 120 L CB -0.727 41.332 42.059 -0.000 0.000 0.896 120 L HN -0.025 nan 8.230 nan 0.000 0.432 121 K N -0.884 119.477 120.400 -0.065 0.000 2.103 121 K HA -0.210 4.107 4.320 -0.004 0.000 0.207 121 K C 2.099 178.697 176.600 -0.004 0.000 1.048 121 K CA 1.913 58.161 56.287 -0.064 0.000 0.930 121 K CB -0.207 32.224 32.500 -0.114 0.000 0.716 121 K HN 0.539 nan 8.250 nan 0.000 0.444 122 Q N 0.452 120.260 119.800 0.013 0.000 2.084 122 Q HA -0.122 4.215 4.340 -0.004 0.000 0.202 122 Q C 2.165 178.206 176.000 0.068 0.000 0.978 122 Q CA 1.278 57.109 55.803 0.048 0.000 0.844 122 Q CB -0.157 28.610 28.738 0.048 0.000 0.898 122 Q HN 0.337 nan 8.270 nan 0.000 0.426 123 I N 0.749 121.357 120.570 0.064 0.000 2.163 123 I HA -0.312 3.856 4.170 -0.004 0.000 0.243 123 I C 2.204 178.344 176.117 0.037 0.000 1.085 123 I CA 1.166 62.492 61.300 0.044 0.000 1.347 123 I CB -0.355 37.671 38.000 0.043 0.000 1.044 123 I HN 0.198 nan 8.210 nan 0.000 0.408 124 L N 0.482 121.738 121.223 0.056 0.000 2.042 124 L HA -0.248 4.090 4.340 -0.004 0.000 0.210 124 L C 2.327 179.239 176.870 0.069 0.000 1.076 124 L CA 1.342 56.220 54.840 0.064 0.000 0.749 124 L CB -0.877 41.231 42.059 0.081 0.000 0.893 124 L HN 0.353 nan 8.230 nan 0.000 0.432 125 N N 0.407 119.153 118.700 0.077 0.000 2.188 125 N HA -0.118 4.619 4.740 -0.004 0.000 0.184 125 N C 1.874 177.419 175.510 0.059 0.000 1.018 125 N CA 1.523 54.652 53.050 0.132 0.000 0.858 125 N CB -0.591 38.005 38.487 0.182 0.000 0.989 125 N HN 0.361 nan 8.380 nan 0.000 0.426 126 G N 0.742 109.552 108.800 0.016 0.000 2.402 126 G HA2 -0.156 3.802 3.960 -0.004 0.000 0.216 126 G HA3 -0.156 3.802 3.960 -0.004 0.000 0.216 126 G C 1.682 176.554 174.900 -0.046 0.000 1.162 126 G CA 0.690 45.730 45.100 -0.100 0.000 0.777 126 G HN 0.194 nan 8.290 nan 0.000 0.539 127 V N -0.086 119.799 119.914 -0.048 0.000 2.427 127 V HA -0.179 3.939 4.120 -0.004 0.000 0.248 127 V C 2.270 178.257 176.094 -0.179 0.000 1.051 127 V CA 1.625 63.820 62.300 -0.176 0.000 1.048 127 V CB -0.690 30.971 31.823 -0.270 0.000 0.666 127 V HN 0.473 nan 8.190 nan 0.000 0.456 128 Y N 0.229 120.447 120.300 -0.137 0.000 2.128 128 Y HA -0.342 4.205 4.550 -0.004 0.000 0.284 128 Y C 2.462 178.355 175.900 -0.012 0.000 1.154 128 Y CA 1.974 60.045 58.100 -0.048 0.000 1.149 128 Y CB -0.645 37.823 38.460 0.012 0.000 0.976 128 Y HN 0.371 nan 8.280 nan 0.000 0.505 129 Y N 0.191 120.390 120.300 -0.169 0.000 2.097 129 Y HA -0.305 4.244 4.550 -0.003 0.000 0.282 129 Y C 2.168 177.977 175.900 -0.153 0.000 1.152 129 Y CA 2.282 60.236 58.100 -0.243 0.000 1.136 129 Y CB -0.708 37.468 38.460 -0.473 0.000 0.975 129 Y HN 0.158 nan 8.280 nan 0.000 0.498 130 L N -0.880 120.300 121.223 -0.072 0.000 2.012 130 L HA -0.283 4.055 4.340 -0.004 0.000 0.210 130 L C 2.440 179.311 176.870 0.002 0.000 1.073 130 L CA 1.631 56.454 54.840 -0.028 0.000 0.748 130 L CB -0.834 41.330 42.059 0.176 0.000 0.891 130 L HN 0.294 nan 8.230 nan 0.000 0.431 131 H N -0.836 118.153 119.070 -0.136 0.000 2.423 131 H HA -0.062 4.492 4.556 -0.004 0.000 0.297 131 H C 2.584 177.789 175.328 -0.204 0.000 1.075 131 H CA 0.971 56.940 56.048 -0.131 0.000 1.342 131 H CB -0.277 29.447 29.762 -0.062 0.000 1.395 131 H HN 0.187 nan 8.280 nan 0.000 0.530 132 S N 0.062 115.637 115.700 -0.209 0.000 2.399 132 S HA -0.060 4.408 4.470 -0.004 0.000 0.231 132 S C 1.923 176.379 174.600 -0.241 0.000 1.022 132 S CA 0.685 58.708 58.200 -0.295 0.000 0.983 132 S CB -0.134 62.790 63.200 -0.460 0.000 0.803 132 S HN 0.322 nan 8.310 nan 0.000 0.480 133 L N 1.242 122.300 121.223 -0.275 0.000 2.612 133 L HA 0.135 4.473 4.340 -0.004 0.000 0.230 133 L C 0.369 177.153 176.870 -0.143 0.000 1.140 133 L CA 0.091 54.794 54.840 -0.229 0.000 0.896 133 L CB -0.273 41.602 42.059 -0.307 0.000 1.065 133 L HN 0.179 nan 8.230 nan 0.000 0.447 134 Q N -0.191 119.535 119.800 -0.123 0.000 2.494 134 Q HA -0.192 4.145 4.340 -0.004 0.000 0.266 134 Q C -0.207 175.736 176.000 -0.095 0.000 1.053 134 Q CA 1.053 56.789 55.803 -0.111 0.000 1.029 134 Q CB -2.028 26.650 28.738 -0.100 0.000 1.423 134 Q HN 0.501 nan 8.270 nan 0.000 0.516 135 I N 0.664 121.198 120.570 -0.061 0.000 2.304 135 I HA 0.420 4.588 4.170 -0.004 0.000 0.291 135 I C 0.697 176.801 176.117 -0.022 0.000 1.018 135 I CA -0.386 60.904 61.300 -0.017 0.000 1.260 135 I CB 1.466 39.494 38.000 0.048 0.000 1.390 135 I HN 0.128 nan 8.210 nan 0.000 0.475 136 A N 5.553 128.250 122.820 -0.205 0.000 2.320 136 A HA 0.195 4.512 4.320 -0.004 0.000 0.287 136 A C 0.926 178.288 177.584 -0.369 0.000 1.181 136 A CA -0.298 51.458 52.037 -0.468 0.000 0.831 136 A CB 0.168 18.435 19.000 -1.221 0.000 1.102 136 A HN 0.863 nan 8.150 nan 0.000 0.513 137 H N 2.515 121.448 119.070 -0.228 0.000 2.333 137 H HA -0.108 4.446 4.556 -0.004 0.000 0.302 137 H C 0.052 175.378 175.328 -0.002 0.000 1.075 137 H CA 2.168 58.144 56.048 -0.121 0.000 1.348 137 H CB -0.044 29.641 29.762 -0.128 0.000 1.393 137 H HN 0.814 nan 8.280 nan 0.000 0.509 138 F N -0.257 119.816 119.950 0.205 0.000 2.914 138 F HA -0.216 4.308 4.527 -0.004 0.000 0.304 138 F C 0.314 176.189 175.800 0.125 0.000 0.712 138 F CA 1.276 59.347 58.000 0.117 0.000 1.211 138 F CB -1.759 37.271 39.000 0.050 0.000 1.515 138 F HN 0.310 nan 8.300 nan 0.000 0.350 139 D N 0.399 121.074 120.400 0.459 0.000 2.996 139 D HA 0.293 4.931 4.640 -0.004 0.000 0.343 139 D C -0.194 176.223 176.300 0.195 0.000 1.574 139 D CA -0.016 54.150 54.000 0.277 0.000 0.773 139 D CB 0.024 40.911 40.800 0.145 0.000 1.241 139 D HN 0.109 nan 8.370 nan 0.000 0.469 140 L N 1.948 123.213 121.223 0.069 0.000 2.418 140 L HA 0.321 4.659 4.340 -0.004 0.000 0.274 140 L C 0.508 177.227 176.870 -0.252 0.000 1.135 140 L CA 0.452 55.173 54.840 -0.197 0.000 0.870 140 L CB 0.313 42.275 42.059 -0.163 0.000 1.154 140 L HN 0.077 nan 8.230 nan 0.000 0.462 141 K N 2.244 122.408 120.400 -0.392 0.000 2.685 141 K HA 0.350 4.667 4.320 -0.004 0.000 0.290 141 K C -2.872 173.485 176.600 -0.405 0.000 1.018 141 K CA -1.417 54.409 56.287 -0.768 0.000 0.860 141 K CB 1.140 32.804 32.500 -1.394 0.000 1.498 141 K HN -0.116 nan 8.250 nan 0.000 0.390 142 P HA -0.221 nan 4.420 nan 0.000 0.220 142 P C 0.692 177.989 177.300 -0.006 0.000 1.148 142 P CA 1.483 64.549 63.100 -0.056 0.000 0.803 142 P CB 0.055 31.826 31.700 0.118 0.000 0.782 143 E N -1.066 119.090 120.200 -0.074 0.000 2.418 143 E HA -0.093 4.254 4.350 -0.004 0.000 0.197 143 E C 0.763 177.324 176.600 -0.066 0.000 1.026 143 E CA 0.684 57.037 56.400 -0.078 0.000 0.862 143 E CB -0.699 28.876 29.700 -0.208 0.000 0.799 143 E HN 0.164 nan 8.360 nan 0.000 0.518 144 N N 0.766 119.408 118.700 -0.096 0.000 2.251 144 N HA 0.171 4.909 4.740 -0.004 0.000 0.217 144 N C -0.742 174.722 175.510 -0.076 0.000 1.124 144 N CA 0.127 53.135 53.050 -0.070 0.000 0.843 144 N CB 0.721 39.172 38.487 -0.061 0.000 1.024 144 N HN 0.183 nan 8.380 nan 0.000 0.501 145 I N 1.120 121.650 120.570 -0.067 0.000 2.466 145 I HA 0.406 4.573 4.170 -0.004 0.000 0.289 145 I C -0.061 176.041 176.117 -0.026 0.000 1.026 145 I CA -0.224 61.042 61.300 -0.056 0.000 1.078 145 I CB 1.497 39.443 38.000 -0.092 0.000 1.249 145 I HN -0.218 nan 8.210 nan 0.000 0.429 146 M N 5.619 125.220 119.600 0.001 0.000 2.602 146 M HA 0.522 5.000 4.480 -0.004 0.000 0.312 146 M C -1.071 175.234 176.300 0.008 0.000 1.181 146 M CA -1.083 54.224 55.300 0.012 0.000 0.910 146 M CB 2.794 35.414 32.600 0.034 0.000 1.723 146 M HN 0.194 nan 8.290 nan 0.000 0.459 147 L N 1.861 123.085 121.223 0.002 0.000 2.312 147 L HA 0.239 4.577 4.340 -0.004 0.000 0.281 147 L C 0.811 177.684 176.870 0.005 0.000 1.070 147 L CA -0.003 54.834 54.840 -0.006 0.000 0.805 147 L CB 0.981 43.012 42.059 -0.046 0.000 1.174 147 L HN 0.669 nan 8.230 nan 0.000 0.434 148 L N 1.161 122.383 121.223 -0.001 0.000 2.056 148 L HA 0.004 4.342 4.340 -0.004 0.000 0.207 148 L C 0.370 177.238 176.870 -0.002 0.000 1.078 148 L CA 1.451 56.288 54.840 -0.004 0.000 0.749 148 L CB -0.306 41.745 42.059 -0.014 0.000 0.901 148 L HN 0.676 nan 8.230 nan 0.000 0.433 149 D N -1.880 118.517 120.400 -0.005 0.000 2.764 149 D HA 0.147 4.785 4.640 -0.004 0.000 0.227 149 D C 0.520 176.829 176.300 0.015 0.000 1.347 149 D CA -0.449 53.555 54.000 0.007 0.000 0.953 149 D CB 1.120 41.919 40.800 -0.002 0.000 1.476 149 D HN 0.133 nan 8.370 nan 0.000 0.585 150 R N 2.171 122.707 120.500 0.060 0.000 2.297 150 R HA 0.225 4.563 4.340 -0.004 0.000 0.197 150 R C -0.161 176.254 176.300 0.191 0.000 0.943 150 R CA 0.083 56.264 56.100 0.135 0.000 1.038 150 R CB 0.045 30.490 30.300 0.242 0.000 0.957 150 R HN 0.035 nan 8.270 nan 0.000 0.484 151 N N 1.658 120.422 118.700 0.107 0.000 2.671 151 N HA 0.109 4.846 4.740 -0.004 0.000 0.303 151 N C -0.715 174.828 175.510 0.056 0.000 1.351 151 N CA -0.014 53.090 53.050 0.090 0.000 0.991 151 N CB 1.592 40.115 38.487 0.060 0.000 1.307 151 N HN 0.176 nan 8.380 nan 0.000 0.512 152 V N -3.197 116.748 119.914 0.051 0.000 3.040 152 V HA 0.591 4.709 4.120 -0.004 0.000 0.312 152 V C -2.032 174.072 176.094 0.017 0.000 1.115 152 V CA -1.775 60.533 62.300 0.015 0.000 0.998 152 V CB 2.170 33.981 31.823 -0.019 0.000 1.042 152 V HN -0.234 nan 8.190 nan 0.000 0.433 153 P HA 0.043 nan 4.420 nan 0.000 0.217 153 P C -0.033 177.228 177.300 -0.066 0.000 1.150 153 P CA 1.365 64.458 63.100 -0.012 0.000 0.832 153 P CB 0.070 31.753 31.700 -0.029 0.000 0.787 154 K N -0.770 119.551 120.400 -0.132 0.000 2.624 154 K HA 0.329 4.646 4.320 -0.004 0.000 0.200 154 K C -2.728 173.693 176.600 -0.299 0.000 1.036 154 K CA -1.746 54.382 56.287 -0.265 0.000 1.029 154 K CB 1.174 33.536 32.500 -0.229 0.000 1.317 154 K HN -0.005 nan 8.250 nan 0.000 0.555 155 P HA 0.065 nan 4.420 nan 0.000 0.268 155 P C -0.468 176.720 177.300 -0.186 0.000 1.205 155 P CA -0.309 62.657 63.100 -0.224 0.000 0.771 155 P CB 0.622 32.185 31.700 -0.228 0.000 0.858 156 R N 2.645 123.087 120.500 -0.096 0.000 2.490 156 R HA 0.490 4.828 4.340 -0.004 0.000 0.278 156 R C 0.337 176.640 176.300 0.006 0.000 1.069 156 R CA -0.506 55.563 56.100 -0.051 0.000 1.080 156 R CB -0.129 30.143 30.300 -0.047 0.000 1.030 156 R HN 0.502 nan 8.270 nan 0.000 0.491 157 I N -2.388 118.204 120.570 0.036 0.000 2.934 157 I HA 0.573 4.740 4.170 -0.004 0.000 0.306 157 I C -0.776 175.372 176.117 0.052 0.000 1.110 157 I CA -0.773 60.561 61.300 0.057 0.000 1.019 157 I CB 2.231 40.289 38.000 0.097 0.000 1.227 157 I HN 0.295 nan 8.210 nan 0.000 0.434 158 K N 4.367 124.798 120.400 0.052 0.000 2.371 158 K HA 0.642 4.959 4.320 -0.004 0.000 0.251 158 K C -1.220 175.424 176.600 0.073 0.000 0.934 158 K CA -0.683 55.650 56.287 0.075 0.000 0.798 158 K CB 2.494 35.042 32.500 0.080 0.000 1.204 158 K HN 0.582 nan 8.250 nan 0.000 0.427 159 I N 4.780 125.406 120.570 0.095 0.000 2.496 159 I HA 0.154 4.322 4.170 -0.004 0.000 0.285 159 I C 0.496 176.729 176.117 0.195 0.000 1.080 159 I CA -0.128 61.211 61.300 0.064 0.000 1.404 159 I CB 0.167 38.179 38.000 0.021 0.000 1.403 159 I HN 0.534 nan 8.210 nan 0.000 0.539 160 I N 1.683 122.326 120.570 0.122 0.000 3.436 160 I HA 0.639 4.807 4.170 -0.004 0.000 0.300 160 I C -0.558 175.620 176.117 0.101 0.000 1.131 160 I CA -0.845 60.581 61.300 0.209 0.000 1.001 160 I CB 1.566 39.649 38.000 0.138 0.000 1.305 160 I HN 0.496 nan 8.210 nan 0.000 0.494 161 D N 0.712 121.199 120.400 0.145 0.000 3.729 161 D HA -0.211 4.426 4.640 -0.004 0.000 0.242 161 D C -0.709 175.454 176.300 -0.228 0.000 1.091 161 D CA 0.620 54.643 54.000 0.038 0.000 1.096 161 D CB -0.831 39.985 40.800 0.026 0.000 0.901 161 D HN 0.564 nan 8.370 nan 0.000 0.416 162 F N 0.271 120.198 119.950 -0.039 0.000 2.660 162 F HA 0.345 4.870 4.527 -0.004 0.000 0.297 162 F C 2.294 178.032 175.800 -0.103 0.000 1.132 162 F CA 0.273 58.191 58.000 -0.137 0.000 1.372 162 F CB 0.547 39.510 39.000 -0.061 0.000 1.003 162 F HN 0.367 nan 8.300 nan 0.000 0.524 163 G N -0.293 108.511 108.800 0.007 0.000 2.509 163 G HA2 -0.094 3.864 3.960 -0.004 0.000 0.218 163 G HA3 -0.094 3.864 3.960 -0.004 0.000 0.218 163 G C 1.355 176.290 174.900 0.058 0.000 1.124 163 G CA 0.508 45.635 45.100 0.045 0.000 0.776 163 G HN 0.421 nan 8.290 nan 0.000 0.547 164 L N 0.040 121.285 121.223 0.036 0.000 2.858 164 L HA 0.397 4.734 4.340 -0.004 0.000 0.251 164 L C 1.420 178.493 176.870 0.337 0.000 1.149 164 L CA -0.461 54.489 54.840 0.183 0.000 0.955 164 L CB 0.427 42.592 42.059 0.177 0.000 1.289 164 L HN 0.158 nan 8.230 nan 0.000 0.542 165 A N -0.024 122.859 122.820 0.107 0.000 2.462 165 A HA 0.293 4.610 4.320 -0.004 0.000 0.243 165 A C -0.466 177.212 177.584 0.156 0.000 1.076 165 A CA 0.516 52.624 52.037 0.118 0.000 0.773 165 A CB -0.035 19.028 19.000 0.105 0.000 1.010 165 A HN 0.312 nan 8.150 nan 0.000 0.493 166 H N 1.283 120.401 119.070 0.080 0.000 2.851 166 H HA 0.250 4.804 4.556 -0.004 0.000 0.372 166 H C -0.669 174.667 175.328 0.014 0.000 1.158 166 H CA -1.009 55.101 56.048 0.104 0.000 1.159 166 H CB 1.659 31.570 29.762 0.249 0.000 1.757 166 H HN 0.578 nan 8.280 nan 0.000 0.546 167 K N 2.529 122.991 120.400 0.105 0.000 2.322 167 K HA 0.169 4.486 4.320 -0.004 0.000 0.283 167 K C -0.107 176.525 176.600 0.053 0.000 1.042 167 K CA -0.432 55.875 56.287 0.033 0.000 0.958 167 K CB 0.784 33.278 32.500 -0.009 0.000 0.984 167 K HN 0.396 nan 8.250 nan 0.000 0.473 168 I N 4.616 125.185 120.570 -0.003 0.000 2.395 168 I HA 0.059 4.227 4.170 -0.004 0.000 0.282 168 I C 0.370 176.449 176.117 -0.064 0.000 1.107 168 I CA -0.376 60.928 61.300 0.006 0.000 1.210 168 I CB 0.040 38.033 38.000 -0.012 0.000 1.456 168 I HN 0.516 nan 8.210 nan 0.000 0.504 169 D N 2.688 123.000 120.400 -0.147 0.000 2.348 169 D HA -0.059 4.579 4.640 -0.004 0.000 0.211 169 D C 0.881 176.946 176.300 -0.392 0.000 0.998 169 D CA 0.665 54.492 54.000 -0.289 0.000 0.873 169 D CB 0.001 40.589 40.800 -0.353 0.000 0.925 169 D HN 0.290 nan 8.370 nan 0.000 0.524 170 F N 0.021 119.982 119.950 0.019 0.000 2.647 170 F HA 0.448 4.972 4.527 -0.004 0.000 0.300 170 F C 1.924 177.729 175.800 0.008 0.000 1.106 170 F CA -0.364 57.645 58.000 0.014 0.000 1.313 170 F CB 0.803 39.815 39.000 0.020 0.000 1.007 170 F HN 0.110 nan 8.300 nan 0.000 0.536 171 G N 1.156 110.032 108.800 0.127 0.000 2.347 171 G HA2 -0.363 3.594 3.960 -0.004 0.000 0.247 171 G HA3 -0.363 3.594 3.960 -0.004 0.000 0.247 171 G C 0.147 175.106 174.900 0.099 0.000 1.037 171 G CA 0.522 45.677 45.100 0.093 0.000 0.622 171 G HN 0.625 nan 8.290 nan 0.000 0.521 172 N N -0.910 117.883 118.700 0.154 0.000 2.708 172 N HA 0.637 5.375 4.740 -0.004 0.000 0.257 172 N C -1.261 174.370 175.510 0.200 0.000 1.373 172 N CA -0.554 52.582 53.050 0.142 0.000 0.843 172 N CB 1.720 40.255 38.487 0.080 0.000 1.503 172 N HN 0.248 nan 8.380 nan 0.000 0.504 173 E N -0.622 119.694 120.200 0.194 0.000 2.336 173 E HA 0.613 4.960 4.350 -0.004 0.000 0.267 173 E C -1.951 174.783 176.600 0.223 0.000 0.906 173 E CA -0.824 55.699 56.400 0.204 0.000 0.781 173 E CB 1.121 30.921 29.700 0.167 0.000 1.261 173 E HN 0.548 nan 8.360 nan 0.000 0.436 174 F N 2.875 122.829 119.950 0.007 0.000 2.593 174 F HA 0.424 4.949 4.527 -0.004 0.000 0.336 174 F C -0.785 175.006 175.800 -0.014 0.000 1.491 174 F CA -0.464 57.524 58.000 -0.019 0.000 1.114 174 F CB 0.101 39.098 39.000 -0.004 0.000 1.468 174 F HN 0.256 nan 8.300 nan 0.000 0.579 175 K N 0.580 120.903 120.400 -0.127 0.000 2.267 175 K HA 0.364 4.681 4.320 -0.004 0.000 0.236 175 K C -0.257 176.218 176.600 -0.210 0.000 1.030 175 K CA -1.138 55.049 56.287 -0.166 0.000 0.930 175 K CB 1.178 33.642 32.500 -0.060 0.000 1.182 175 K HN 0.235 nan 8.250 nan 0.000 0.474 176 N N 1.431 120.057 118.700 -0.122 0.000 2.421 176 N HA 0.145 4.883 4.740 -0.004 0.000 0.260 176 N C -0.918 174.571 175.510 -0.034 0.000 1.173 176 N CA 0.131 53.146 53.050 -0.058 0.000 0.960 176 N CB 0.089 38.561 38.487 -0.025 0.000 1.273 176 N HN 0.220 nan 8.380 nan 0.000 0.497 177 I N 2.828 123.353 120.570 -0.075 0.000 2.500 177 I HA 0.351 4.519 4.170 -0.004 0.000 0.286 177 I C -1.236 174.831 176.117 -0.084 0.000 1.063 177 I CA -0.628 60.588 61.300 -0.140 0.000 1.062 177 I CB 1.253 38.979 38.000 -0.457 0.000 1.223 177 I HN 0.309 nan 8.210 nan 0.000 0.435 178 F N 4.767 124.631 119.950 -0.144 0.000 2.839 178 F HA 0.615 5.139 4.527 -0.004 0.000 0.344 178 F C 0.282 176.047 175.800 -0.058 0.000 1.242 178 F CA -0.399 57.517 58.000 -0.141 0.000 1.091 178 F CB 1.521 40.452 39.000 -0.116 0.000 1.374 178 F HN 0.450 nan 8.300 nan 0.000 0.553 179 G N 1.949 110.763 108.800 0.023 0.000 3.182 179 G HA2 0.351 4.309 3.960 -0.004 0.000 0.167 179 G HA3 0.351 4.309 3.960 -0.004 0.000 0.167 179 G C -0.601 174.414 174.900 0.191 0.000 1.537 179 G CA -0.356 44.814 45.100 0.117 0.000 1.046 179 G HN 0.414 nan 8.290 nan 0.000 0.580 180 T N 2.353 117.010 114.554 0.171 0.000 2.771 180 T HA 0.356 4.703 4.350 -0.004 0.000 0.291 180 T C -1.557 173.266 174.700 0.204 0.000 0.954 180 T CA -0.801 61.430 62.100 0.219 0.000 1.045 180 T CB 2.020 71.056 68.868 0.279 0.000 0.917 180 T HN 0.053 nan 8.240 nan 0.000 0.484 181 P HA -0.180 nan 4.420 nan 0.000 0.216 181 P C 1.453 178.778 177.300 0.042 0.000 1.154 181 P CA 0.959 64.123 63.100 0.107 0.000 0.865 181 P CB 0.253 32.026 31.700 0.122 0.000 0.789 182 E N -1.745 118.466 120.200 0.019 0.000 2.171 182 E HA -0.202 4.145 4.350 -0.004 0.000 0.197 182 E C 1.032 177.419 176.600 -0.356 0.000 0.997 182 E CA 1.173 57.448 56.400 -0.208 0.000 0.810 182 E CB -0.319 29.154 29.700 -0.379 0.000 0.738 182 E HN 0.262 nan 8.360 nan 0.000 0.467 183 F N -0.362 119.671 119.950 0.137 0.000 2.724 183 F HA 0.132 4.656 4.527 -0.004 0.000 0.306 183 F C 0.498 176.399 175.800 0.168 0.000 1.100 183 F CA -0.459 57.645 58.000 0.173 0.000 1.255 183 F CB 0.744 39.821 39.000 0.127 0.000 1.072 183 F HN -0.142 nan 8.300 nan 0.000 0.589 184 V N -0.112 119.873 119.914 0.118 0.000 2.775 184 V HA 0.733 4.851 4.120 -0.004 0.000 0.299 184 V C 0.436 176.273 176.094 -0.429 0.000 1.062 184 V CA -1.500 60.721 62.300 -0.132 0.000 1.063 184 V CB 0.487 32.086 31.823 -0.373 0.000 0.994 184 V HN 0.101 nan 8.190 nan 0.000 0.483 185 A N 4.564 126.997 122.820 -0.645 0.000 2.346 185 A HA 0.576 4.894 4.320 -0.004 0.000 0.252 185 A C -1.071 175.885 177.584 -1.047 0.000 1.089 185 A CA -1.079 50.161 52.037 -1.329 0.000 0.797 185 A CB -0.212 18.342 19.000 -0.743 0.000 1.047 185 A HN 0.790 nan 8.150 nan 0.000 0.494 186 P HA -0.203 nan 4.420 nan 0.000 0.216 186 P C 1.252 178.276 177.300 -0.462 0.000 1.150 186 P CA 1.679 64.359 63.100 -0.700 0.000 0.837 186 P CB 0.050 31.387 31.700 -0.605 0.000 0.786 187 E N 0.098 120.051 120.200 -0.410 0.000 2.153 187 E HA -0.154 4.194 4.350 -0.004 0.000 0.194 187 E C 1.999 178.411 176.600 -0.313 0.000 0.988 187 E CA 1.172 57.410 56.400 -0.270 0.000 0.811 187 E CB -1.258 28.331 29.700 -0.186 0.000 0.746 187 E HN 0.291 nan 8.360 nan 0.000 0.466 188 I N 1.363 121.661 120.570 -0.454 0.000 2.202 188 I HA -0.224 3.943 4.170 -0.004 0.000 0.242 188 I C 2.611 178.272 176.117 -0.760 0.000 1.091 188 I CA 0.888 61.812 61.300 -0.627 0.000 1.368 188 I CB -0.290 37.261 38.000 -0.748 0.000 1.058 188 I HN -0.058 nan 8.210 nan 0.000 0.410 189 V N 1.173 120.707 119.914 -0.633 0.000 2.392 189 V HA -0.290 3.828 4.120 -0.004 0.000 0.249 189 V C 1.448 177.414 176.094 -0.214 0.000 1.059 189 V CA 2.219 64.285 62.300 -0.390 0.000 1.051 189 V CB -0.984 30.668 31.823 -0.286 0.000 0.658 189 V HN 0.484 nan 8.190 nan 0.000 0.455 190 N N -1.618 116.976 118.700 -0.177 0.000 2.336 190 N HA 0.125 4.863 4.740 -0.004 0.000 0.189 190 N C -0.268 175.350 175.510 0.180 0.000 1.113 190 N CA -0.082 52.984 53.050 0.027 0.000 0.858 190 N CB 0.069 38.540 38.487 -0.027 0.000 0.970 190 N HN 0.498 nan 8.380 nan 0.000 0.471 191 Y N -0.292 120.030 120.300 0.037 0.000 3.589 191 Y HA -0.281 4.267 4.550 -0.004 0.000 0.218 191 Y C -0.182 175.833 175.900 0.192 0.000 1.234 191 Y CA 0.219 58.380 58.100 0.101 0.000 1.576 191 Y CB -2.481 36.044 38.460 0.108 0.000 1.487 191 Y HN 0.227 nan 8.280 nan 0.000 0.616 192 E N 0.439 120.739 120.200 0.167 0.000 2.250 192 E HA 0.371 4.718 4.350 -0.004 0.000 0.265 192 E C -2.237 174.441 176.600 0.132 0.000 1.033 192 E CA -2.255 54.209 56.400 0.107 0.000 0.888 192 E CB 0.624 30.312 29.700 -0.021 0.000 1.151 192 E HN -0.104 nan 8.360 nan 0.000 0.412 193 P HA -0.031 nan 4.420 nan 0.000 0.265 193 P C -0.946 176.368 177.300 0.024 0.000 1.187 193 P CA 0.660 63.779 63.100 0.031 0.000 0.766 193 P CB 0.367 31.975 31.700 -0.154 0.000 0.820 194 L N 2.016 123.271 121.223 0.053 0.000 2.342 194 L HA 0.830 5.168 4.340 -0.004 0.000 0.271 194 L C 0.938 177.927 176.870 0.198 0.000 1.008 194 L CA -0.400 54.476 54.840 0.059 0.000 0.818 194 L CB 2.145 44.118 42.059 -0.142 0.000 1.296 194 L HN 0.488 nan 8.230 nan 0.000 0.427 195 G N 0.647 109.574 108.800 0.213 0.000 3.058 195 G HA2 0.440 4.397 3.960 -0.004 0.000 0.282 195 G HA3 0.440 4.397 3.960 -0.004 0.000 0.282 195 G C 0.398 175.336 174.900 0.063 0.000 1.248 195 G CA -0.718 44.473 45.100 0.151 0.000 0.822 195 G HN 0.484 nan 8.290 nan 0.000 0.579 196 L N -0.029 121.119 121.223 -0.126 0.000 2.265 196 L HA -0.046 4.292 4.340 -0.004 0.000 0.215 196 L C 2.603 179.426 176.870 -0.080 0.000 1.117 196 L CA 1.176 55.805 54.840 -0.352 0.000 0.782 196 L CB -0.323 41.342 42.059 -0.656 0.000 0.914 196 L HN 0.501 nan 8.230 nan 0.000 0.441 197 E N 0.694 120.909 120.200 0.025 0.000 2.204 197 E HA -0.176 4.171 4.350 -0.004 0.000 0.195 197 E C 2.298 178.999 176.600 0.168 0.000 0.990 197 E CA 1.149 57.612 56.400 0.105 0.000 0.821 197 E CB -0.324 29.426 29.700 0.083 0.000 0.750 197 E HN 0.462 nan 8.360 nan 0.000 0.477 198 A N 1.309 124.236 122.820 0.179 0.000 1.972 198 A HA -0.226 4.092 4.320 -0.004 0.000 0.219 198 A C 1.570 179.320 177.584 0.275 0.000 1.169 198 A CA 1.725 53.886 52.037 0.207 0.000 0.635 198 A CB -0.381 18.780 19.000 0.269 0.000 0.810 198 A HN 0.089 nan 8.150 nan 0.000 0.446 199 D N -0.576 119.985 120.400 0.269 0.000 2.178 199 D HA -0.115 4.523 4.640 -0.004 0.000 0.202 199 D C 1.927 178.374 176.300 0.246 0.000 0.974 199 D CA 1.040 55.199 54.000 0.264 0.000 0.841 199 D CB -0.235 40.750 40.800 0.308 0.000 0.953 199 D HN 0.274 nan 8.370 nan 0.000 0.478 200 M N -0.546 119.208 119.600 0.257 0.000 2.175 200 M HA -0.121 4.357 4.480 -0.004 0.000 0.264 200 M C 2.121 178.534 176.300 0.188 0.000 1.063 200 M CA 0.724 56.138 55.300 0.191 0.000 1.119 200 M CB -1.259 31.443 32.600 0.169 0.000 1.377 200 M HN 0.305 nan 8.290 nan 0.000 0.415 201 W N 1.572 122.904 121.300 0.055 0.000 2.335 201 W HA -0.197 4.461 4.660 -0.004 0.000 0.311 201 W C 2.036 178.599 176.519 0.074 0.000 1.213 201 W CA 2.037 59.402 57.345 0.034 0.000 1.274 201 W CB -0.615 28.845 29.460 -0.001 0.000 1.148 201 W HN 0.230 nan 8.180 nan 0.000 0.498 202 S N 1.232 117.172 115.700 0.400 0.000 2.382 202 S HA -0.207 4.260 4.470 -0.004 0.000 0.228 202 S C 1.839 176.569 174.600 0.218 0.000 1.027 202 S CA 1.732 60.140 58.200 0.347 0.000 0.991 202 S CB -0.588 62.805 63.200 0.322 0.000 0.823 202 S HN 0.279 nan 8.310 nan 0.000 0.469 203 I N 1.666 122.330 120.570 0.158 0.000 2.264 203 I HA -0.163 4.005 4.170 -0.004 0.000 0.248 203 I C 2.669 178.869 176.117 0.139 0.000 1.111 203 I CA 1.136 62.523 61.300 0.144 0.000 1.382 203 I CB -0.804 37.278 38.000 0.136 0.000 1.060 203 I HN 0.375 nan 8.210 nan 0.000 0.418 204 G N 0.387 109.195 108.800 0.013 0.000 2.418 204 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.217 204 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.217 204 G C 1.692 176.566 174.900 -0.043 0.000 1.158 204 G CA 0.944 46.002 45.100 -0.071 0.000 0.771 204 G HN 0.261 nan 8.290 nan 0.000 0.545 205 V N 1.071 120.937 119.914 -0.081 0.000 2.358 205 V HA -0.114 4.004 4.120 -0.004 0.000 0.246 205 V C 2.769 178.978 176.094 0.192 0.000 1.047 205 V CA 1.405 63.697 62.300 -0.014 0.000 1.035 205 V CB -0.365 31.484 31.823 0.043 0.000 0.658 205 V HN 0.385 nan 8.190 nan 0.000 0.452 206 I N 0.136 120.875 120.570 0.280 0.000 2.226 206 I HA -0.238 3.930 4.170 -0.004 0.000 0.245 206 I C 2.536 178.808 176.117 0.258 0.000 1.100 206 I CA 1.814 63.288 61.300 0.291 0.000 1.374 206 I CB -0.640 37.488 38.000 0.212 0.000 1.057 206 I HN 0.317 nan 8.210 nan 0.000 0.413 207 T N -0.161 114.560 114.554 0.278 0.000 2.746 207 T HA -0.254 4.094 4.350 -0.004 0.000 0.267 207 T C 1.789 176.690 174.700 0.335 0.000 1.039 207 T CA 1.482 63.779 62.100 0.327 0.000 1.142 207 T CB -0.477 68.656 68.868 0.442 0.000 0.866 207 T HN 0.319 nan 8.240 nan 0.000 0.444 208 Y N 1.642 122.060 120.300 0.198 0.000 2.128 208 Y HA -0.139 4.408 4.550 -0.004 0.000 0.284 208 Y C 2.036 178.052 175.900 0.194 0.000 1.154 208 Y CA 0.928 59.183 58.100 0.258 0.000 1.149 208 Y CB -0.530 37.990 38.460 0.102 0.000 0.976 208 Y HN 0.183 nan 8.280 nan 0.000 0.505 209 I N -0.504 120.295 120.570 0.382 0.000 2.179 209 I HA -0.361 3.807 4.170 -0.004 0.000 0.242 209 I C 2.353 178.537 176.117 0.111 0.000 1.088 209 I CA 1.417 62.854 61.300 0.227 0.000 1.357 209 I CB -0.549 37.586 38.000 0.225 0.000 1.051 209 I HN 0.232 nan 8.210 nan 0.000 0.409 210 L N 0.096 121.402 121.223 0.139 0.000 2.042 210 L HA -0.245 4.093 4.340 -0.004 0.000 0.210 210 L C 2.460 179.368 176.870 0.064 0.000 1.076 210 L CA 1.476 56.383 54.840 0.112 0.000 0.749 210 L CB -0.453 41.708 42.059 0.168 0.000 0.893 210 L HN 0.298 nan 8.230 nan 0.000 0.432 211 L N -1.275 119.971 121.223 0.038 0.000 2.209 211 L HA -0.071 4.267 4.340 -0.004 0.000 0.207 211 L C 2.461 179.151 176.870 -0.300 0.000 1.094 211 L CA 1.225 56.022 54.840 -0.072 0.000 0.790 211 L CB -0.167 41.879 42.059 -0.022 0.000 0.932 211 L HN 0.361 nan 8.230 nan 0.000 0.447 212 S N -2.158 113.317 115.700 -0.376 0.000 2.554 212 S HA 0.228 4.695 4.470 -0.004 0.000 0.227 212 S C 1.534 175.870 174.600 -0.440 0.000 1.050 212 S CA 0.454 58.311 58.200 -0.572 0.000 0.927 212 S CB 1.050 63.767 63.200 -0.805 0.000 0.859 212 S HN 0.384 nan 8.310 nan 0.000 0.494 213 G N 1.184 109.833 108.800 -0.251 0.000 2.184 213 G HA2 -0.035 3.923 3.960 -0.004 0.000 0.264 213 G HA3 -0.035 3.923 3.960 -0.004 0.000 0.264 213 G C 0.189 174.967 174.900 -0.202 0.000 0.975 213 G CA 0.143 45.112 45.100 -0.218 0.000 0.642 213 G HN 1.423 nan 8.290 nan 0.000 0.536 214 A N -0.691 122.038 122.820 -0.151 0.000 2.380 214 A HA 0.885 5.202 4.320 -0.004 0.000 0.315 214 A C 0.139 177.839 177.584 0.194 0.000 1.101 214 A CA 0.557 52.590 52.037 -0.006 0.000 0.771 214 A CB 1.763 20.765 19.000 0.002 0.000 1.287 214 A HN 1.404 nan 8.150 nan 0.000 0.436 215 S N 1.481 117.231 115.700 0.083 0.000 2.442 215 S HA 0.523 4.991 4.470 -0.004 0.000 0.297 215 S C -1.411 173.031 174.600 -0.263 0.000 1.131 215 S CA -1.644 56.520 58.200 -0.061 0.000 1.092 215 S CB 0.869 64.026 63.200 -0.072 0.000 0.998 215 S HN 0.514 nan 8.310 nan 0.000 0.478 216 P HA 0.002 nan 4.420 nan 0.000 0.219 216 P C 0.418 177.182 177.300 -0.893 0.000 1.150 216 P CA 1.172 63.541 63.100 -1.218 0.000 0.814 216 P CB 0.005 30.494 31.700 -2.018 0.000 0.787 217 F N -1.720 118.091 119.950 -0.232 0.000 2.682 217 F HA 0.257 4.781 4.527 -0.004 0.000 0.308 217 F C 1.060 176.822 175.800 -0.062 0.000 1.093 217 F CA -0.790 57.149 58.000 -0.101 0.000 1.244 217 F CB -0.494 38.473 39.000 -0.055 0.000 1.052 217 F HN -0.220 nan 8.300 nan 0.000 0.573 218 L N 1.542 122.784 121.223 0.032 0.000 2.534 218 L HA 0.455 4.792 4.340 -0.004 0.000 0.271 218 L C 0.588 177.489 176.870 0.053 0.000 1.178 218 L CA 0.174 55.036 54.840 0.037 0.000 0.907 218 L CB -0.174 41.891 42.059 0.011 0.000 1.164 218 L HN 0.159 nan 8.230 nan 0.000 0.482 219 G N 2.909 111.746 108.800 0.062 0.000 2.753 219 G HA2 0.232 4.190 3.960 -0.004 0.000 0.285 219 G HA3 0.232 4.190 3.960 -0.004 0.000 0.285 219 G C 0.091 175.020 174.900 0.050 0.000 1.344 219 G CA -0.307 44.827 45.100 0.057 0.000 1.050 219 G HN 0.605 nan 8.290 nan 0.000 0.532 220 D N -0.665 119.762 120.400 0.045 0.000 2.317 220 D HA 0.075 4.713 4.640 -0.004 0.000 0.211 220 D C 1.411 177.734 176.300 0.039 0.000 0.966 220 D CA 1.273 55.297 54.000 0.041 0.000 0.876 220 D CB 0.273 41.094 40.800 0.035 0.000 0.927 220 D HN 0.475 nan 8.370 nan 0.000 0.519 221 T N -3.746 110.832 114.554 0.040 0.000 2.883 221 T HA 0.359 4.706 4.350 -0.004 0.000 0.296 221 T C 0.858 175.584 174.700 0.044 0.000 1.117 221 T CA -0.849 61.274 62.100 0.038 0.000 1.006 221 T CB 2.415 71.302 68.868 0.031 0.000 1.191 221 T HN -0.311 nan 8.240 nan 0.000 0.508 222 K N 0.371 120.797 120.400 0.044 0.000 2.097 222 K HA -0.142 4.176 4.320 -0.004 0.000 0.206 222 K C 2.554 179.187 176.600 0.055 0.000 1.049 222 K CA 1.585 57.905 56.287 0.054 0.000 0.933 222 K CB -0.087 32.444 32.500 0.051 0.000 0.717 222 K HN 0.708 nan 8.250 nan 0.000 0.442 223 Q N 1.240 121.066 119.800 0.043 0.000 2.119 223 Q HA -0.215 4.123 4.340 -0.004 0.000 0.201 223 Q C 1.760 177.787 176.000 0.045 0.000 0.972 223 Q CA 1.579 57.408 55.803 0.042 0.000 0.847 223 Q CB -0.265 28.492 28.738 0.031 0.000 0.903 223 Q HN 0.432 nan 8.270 nan 0.000 0.433 224 E N 0.890 121.117 120.200 0.045 0.000 2.051 224 E HA -0.131 4.217 4.350 -0.004 0.000 0.192 224 E C 1.738 178.375 176.600 0.061 0.000 0.991 224 E CA 1.793 58.223 56.400 0.049 0.000 0.799 224 E CB 0.096 29.824 29.700 0.046 0.000 0.748 224 E HN 0.453 nan 8.360 nan 0.000 0.449 225 T N 1.462 116.055 114.554 0.065 0.000 2.665 225 T HA -0.183 4.165 4.350 -0.004 0.000 0.268 225 T C 1.867 176.599 174.700 0.053 0.000 1.035 225 T CA 1.378 63.524 62.100 0.077 0.000 1.151 225 T CB -0.238 68.671 68.868 0.069 0.000 0.862 225 T HN 0.154 nan 8.240 nan 0.000 0.438 226 L N 0.651 121.900 121.223 0.042 0.000 2.056 226 L HA -0.056 4.282 4.340 -0.004 0.000 0.207 226 L C 3.067 179.931 176.870 -0.011 0.000 1.078 226 L CA 1.155 56.003 54.840 0.012 0.000 0.749 226 L CB -0.699 41.403 42.059 0.073 0.000 0.901 226 L HN 0.241 nan 8.230 nan 0.000 0.433 227 A N 0.458 123.290 122.820 0.021 0.000 1.902 227 A HA -0.241 4.076 4.320 -0.004 0.000 0.217 227 A C 2.010 179.610 177.584 0.027 0.000 1.181 227 A CA 2.181 54.230 52.037 0.020 0.000 0.623 227 A CB -0.848 18.173 19.000 0.034 0.000 0.818 227 A HN 0.541 nan 8.150 nan 0.000 0.443 228 N N -0.287 118.451 118.700 0.064 0.000 2.120 228 N HA -0.114 4.623 4.740 -0.004 0.000 0.188 228 N C 1.582 177.142 175.510 0.083 0.000 1.024 228 N CA 1.296 54.433 53.050 0.144 0.000 0.852 228 N CB -0.244 38.391 38.487 0.248 0.000 1.003 228 N HN 0.261 nan 8.380 nan 0.000 0.424 229 V N 0.424 120.251 119.914 -0.145 0.000 2.287 229 V HA -0.249 3.868 4.120 -0.004 0.000 0.248 229 V C 2.417 178.312 176.094 -0.332 0.000 1.053 229 V CA 1.745 63.733 62.300 -0.521 0.000 1.027 229 V CB -0.635 30.887 31.823 -0.501 0.000 0.646 229 V HN 0.331 nan 8.190 nan 0.000 0.447 230 S N -0.323 115.252 115.700 -0.208 0.000 2.382 230 S HA -0.115 4.353 4.470 -0.004 0.000 0.228 230 S C 1.897 176.455 174.600 -0.069 0.000 1.027 230 S CA 1.393 59.494 58.200 -0.166 0.000 0.991 230 S CB -0.277 62.861 63.200 -0.104 0.000 0.823 230 S HN 0.621 nan 8.310 nan 0.000 0.469 231 A N 0.186 123.003 122.820 -0.004 0.000 2.238 231 A HA 0.400 4.718 4.320 -0.004 0.000 0.208 231 A C 1.020 178.678 177.584 0.124 0.000 1.177 231 A CA 0.591 52.659 52.037 0.052 0.000 0.804 231 A CB -0.412 18.625 19.000 0.061 0.000 0.823 231 A HN 0.952 nan 8.150 nan 0.000 0.482 232 V N -0.436 119.590 119.914 0.187 0.000 5.616 232 V HA -0.255 3.862 4.120 -0.004 0.000 0.301 232 V C 0.239 176.609 176.094 0.461 0.000 0.564 232 V CA 1.236 63.790 62.300 0.424 0.000 0.653 232 V CB -2.691 29.370 31.823 0.398 0.000 0.372 232 V HN 0.837 nan 8.190 nan 0.000 1.029 233 N N 1.904 120.874 118.700 0.450 0.000 2.663 233 N HA 0.524 5.261 4.740 -0.004 0.000 0.250 233 N C -0.575 175.094 175.510 0.265 0.000 1.129 233 N CA -0.497 52.718 53.050 0.274 0.000 0.995 233 N CB 0.311 38.915 38.487 0.194 0.000 1.324 233 N HN 0.756 nan 8.380 nan 0.000 0.512 234 Y N 0.511 120.757 120.300 -0.090 0.000 2.625 234 Y HA 0.585 5.133 4.550 -0.004 0.000 0.338 234 Y C -1.404 174.292 175.900 -0.339 0.000 1.123 234 Y CA -1.304 56.553 58.100 -0.404 0.000 1.046 234 Y CB 0.894 38.774 38.460 -0.967 0.000 1.299 234 Y HN 0.366 nan 8.280 nan 0.000 0.464 235 E N 1.207 121.101 120.200 -0.510 0.000 2.430 235 E HA 0.473 4.821 4.350 -0.004 0.000 0.279 235 E C -2.128 174.262 176.600 -0.350 0.000 1.003 235 E CA -0.994 55.066 56.400 -0.568 0.000 0.801 235 E CB 1.962 31.488 29.700 -0.291 0.000 1.313 235 E HN 0.431 nan 8.360 nan 0.000 0.459 236 F N 1.726 121.575 119.950 -0.168 0.000 2.375 236 F HA 0.233 4.757 4.527 -0.004 0.000 0.362 236 F C 0.481 176.245 175.800 -0.060 0.000 1.129 236 F CA -0.549 57.251 58.000 -0.333 0.000 1.154 236 F CB 0.746 39.355 39.000 -0.652 0.000 1.205 236 F HN 0.197 nan 8.300 nan 0.000 0.513 237 E N 3.113 123.501 120.200 0.314 0.000 2.324 237 E HA -0.011 4.337 4.350 -0.004 0.000 0.271 237 E C 0.623 177.349 176.600 0.209 0.000 1.028 237 E CA 0.073 56.584 56.400 0.185 0.000 0.890 237 E CB 0.687 30.412 29.700 0.042 0.000 1.004 237 E HN 0.554 nan 8.360 nan 0.000 0.431 238 D N 2.468 122.920 120.400 0.087 0.000 2.149 238 D HA -0.208 4.429 4.640 -0.004 0.000 0.198 238 D C 1.470 177.791 176.300 0.036 0.000 0.990 238 D CA 1.094 55.139 54.000 0.076 0.000 0.839 238 D CB 0.173 40.989 40.800 0.027 0.000 0.948 238 D HN 0.629 nan 8.370 nan 0.000 0.460 239 E N -0.464 119.687 120.200 -0.082 0.000 2.160 239 E HA -0.195 4.152 4.350 -0.004 0.000 0.195 239 E C 1.476 178.056 176.600 -0.032 0.000 0.991 239 E CA 1.016 57.331 56.400 -0.142 0.000 0.810 239 E CB 0.010 29.519 29.700 -0.318 0.000 0.742 239 E HN 0.514 nan 8.360 nan 0.000 0.466 240 Y N -2.460 117.860 120.300 0.034 0.000 2.503 240 Y HA 0.080 4.628 4.550 -0.004 0.000 0.277 240 Y C 1.072 176.779 175.900 -0.322 0.000 1.102 240 Y CA -0.415 57.604 58.100 -0.135 0.000 1.261 240 Y CB 0.526 38.892 38.460 -0.157 0.000 1.096 240 Y HN -0.009 nan 8.280 nan 0.000 0.546 241 F N -0.833 119.175 119.950 0.098 0.000 2.682 241 F HA 0.057 4.582 4.527 -0.004 0.000 0.308 241 F C 2.214 177.997 175.800 -0.028 0.000 1.093 241 F CA -0.042 57.960 58.000 0.003 0.000 1.244 241 F CB 0.138 39.125 39.000 -0.021 0.000 1.052 241 F HN -0.069 nan 8.300 nan 0.000 0.573 242 S N -0.381 115.383 115.700 0.107 0.000 2.400 242 S HA -0.243 4.224 4.470 -0.004 0.000 0.232 242 S C 1.469 176.086 174.600 0.029 0.000 1.025 242 S CA 1.605 59.839 58.200 0.056 0.000 0.993 242 S CB -0.576 62.643 63.200 0.033 0.000 0.808 242 S HN 0.564 nan 8.310 nan 0.000 0.478 243 N N 0.690 119.399 118.700 0.015 0.000 2.235 243 N HA 0.140 4.878 4.740 -0.004 0.000 0.209 243 N C -0.879 174.634 175.510 0.005 0.000 1.122 243 N CA -0.060 52.993 53.050 0.005 0.000 0.845 243 N CB 0.371 38.856 38.487 -0.003 0.000 1.004 243 N HN 0.318 nan 8.380 nan 0.000 0.499 244 T N 0.283 114.845 114.554 0.012 0.000 2.875 244 T HA 0.158 4.506 4.350 -0.004 0.000 0.284 244 T C 0.366 175.055 174.700 -0.018 0.000 0.995 244 T CA -0.601 61.507 62.100 0.014 0.000 1.060 244 T CB 1.630 70.535 68.868 0.062 0.000 0.967 244 T HN 0.140 nan 8.240 nan 0.000 0.476 245 S N 1.851 117.532 115.700 -0.030 0.000 2.584 245 S HA 0.366 4.834 4.470 -0.004 0.000 0.270 245 S C 1.697 176.203 174.600 -0.157 0.000 1.346 245 S CA -0.321 57.845 58.200 -0.056 0.000 1.018 245 S CB 0.678 63.882 63.200 0.007 0.000 0.899 245 S HN 0.801 nan 8.310 nan 0.000 0.542 246 A N 2.005 124.749 122.820 -0.127 0.000 1.933 246 A HA 0.025 4.342 4.320 -0.004 0.000 0.218 246 A C 2.111 179.586 177.584 -0.182 0.000 1.175 246 A CA 1.092 53.032 52.037 -0.162 0.000 0.628 246 A CB -0.884 18.059 19.000 -0.094 0.000 0.814 246 A HN 0.875 nan 8.150 nan 0.000 0.444 247 L N -0.966 120.175 121.223 -0.136 0.000 2.093 247 L HA -0.191 4.147 4.340 -0.004 0.000 0.208 247 L C 3.040 179.654 176.870 -0.427 0.000 1.085 247 L CA 1.054 55.834 54.840 -0.099 0.000 0.755 247 L CB -0.449 41.652 42.059 0.070 0.000 0.904 247 L HN 0.483 nan 8.230 nan 0.000 0.435 248 A N 0.092 122.373 122.820 -0.899 0.000 1.877 248 A HA -0.238 4.080 4.320 -0.004 0.000 0.216 248 A C 2.245 179.369 177.584 -0.766 0.000 1.186 248 A CA 1.676 52.775 52.037 -1.562 0.000 0.620 248 A CB -0.319 17.965 19.000 -1.192 0.000 0.822 248 A HN 0.328 nan 8.150 nan 0.000 0.443 249 K N -0.421 119.624 120.400 -0.592 0.000 2.097 249 K HA -0.171 4.147 4.320 -0.004 0.000 0.206 249 K C 1.855 178.295 176.600 -0.267 0.000 1.049 249 K CA 1.286 57.156 56.287 -0.696 0.000 0.933 249 K CB -0.226 31.624 32.500 -1.082 0.000 0.717 249 K HN 0.598 nan 8.250 nan 0.000 0.442 250 D N 0.675 120.983 120.400 -0.154 0.000 2.117 250 D HA -0.197 4.440 4.640 -0.004 0.000 0.197 250 D C 1.800 178.157 176.300 0.094 0.000 0.987 250 D CA 1.007 55.033 54.000 0.044 0.000 0.829 250 D CB -0.030 40.845 40.800 0.124 0.000 0.961 250 D HN 0.114 nan 8.370 nan 0.000 0.460 251 F N 1.357 121.168 119.950 -0.232 0.000 2.069 251 F HA -0.188 4.336 4.527 -0.004 0.000 0.298 251 F C 2.378 178.077 175.800 -0.167 0.000 1.113 251 F CA 1.477 59.206 58.000 -0.451 0.000 1.214 251 F CB -0.335 38.319 39.000 -0.577 0.000 0.978 251 F HN -0.081 nan 8.300 nan 0.000 0.474 252 I N -0.019 120.585 120.570 0.057 0.000 2.179 252 I HA -0.308 3.859 4.170 -0.004 0.000 0.242 252 I C 2.623 178.762 176.117 0.037 0.000 1.088 252 I CA 1.527 62.875 61.300 0.081 0.000 1.357 252 I CB -0.538 37.650 38.000 0.312 0.000 1.051 252 I HN 0.079 nan 8.210 nan 0.000 0.409 253 R N 0.890 121.495 120.500 0.174 0.000 2.127 253 R HA -0.122 4.215 4.340 -0.004 0.000 0.238 253 R C 2.165 178.510 176.300 0.075 0.000 1.134 253 R CA 1.305 57.524 56.100 0.199 0.000 0.975 253 R CB -0.028 30.415 30.300 0.238 0.000 0.865 253 R HN 0.306 nan 8.270 nan 0.000 0.447 254 R N -0.415 120.086 120.500 0.002 0.000 2.310 254 R HA 0.063 4.400 4.340 -0.004 0.000 0.202 254 R C 1.606 177.861 176.300 -0.075 0.000 0.933 254 R CA 0.335 56.427 56.100 -0.013 0.000 1.054 254 R CB 0.265 30.574 30.300 0.016 0.000 0.985 254 R HN 0.260 nan 8.270 nan 0.000 0.489 255 L N -0.126 121.003 121.223 -0.157 0.000 2.388 255 L HA 0.117 4.455 4.340 -0.004 0.000 0.209 255 L C 0.917 177.689 176.870 -0.163 0.000 1.061 255 L CA 0.292 55.033 54.840 -0.164 0.000 0.834 255 L CB 0.186 42.084 42.059 -0.267 0.000 1.029 255 L HN 0.080 nan 8.230 nan 0.000 0.473 256 L N 1.776 122.815 121.223 -0.305 0.000 2.583 256 L HA 0.184 4.522 4.340 -0.004 0.000 0.239 256 L C -0.806 176.045 176.870 -0.032 0.000 1.347 256 L CA -0.262 54.217 54.840 -0.602 0.000 1.246 256 L CB -0.164 41.373 42.059 -0.870 0.000 1.496 256 L HN -0.057 nan 8.230 nan 0.000 0.413 257 V N 0.834 120.885 119.914 0.229 0.000 2.448 257 V HA 0.129 4.247 4.120 -0.004 0.000 0.295 257 V C 1.068 177.385 176.094 0.372 0.000 1.025 257 V CA -0.674 61.790 62.300 0.274 0.000 0.859 257 V CB 2.167 34.085 31.823 0.159 0.000 0.988 257 V HN 0.454 nan 8.190 nan 0.000 0.431 258 K N 2.563 123.127 120.400 0.274 0.000 2.026 258 K HA -0.123 4.195 4.320 -0.004 0.000 0.208 258 K C 0.853 177.482 176.600 0.048 0.000 1.048 258 K CA 1.323 57.681 56.287 0.118 0.000 0.929 258 K CB 0.108 32.645 32.500 0.063 0.000 0.713 258 K HN 0.757 nan 8.250 nan 0.000 0.439 259 D N 0.635 121.074 120.400 0.065 0.000 2.338 259 D HA 0.040 4.677 4.640 -0.004 0.000 0.255 259 D C -1.937 174.393 176.300 0.051 0.000 1.237 259 D CA -2.242 51.780 54.000 0.037 0.000 0.883 259 D CB 1.502 42.324 40.800 0.037 0.000 1.087 259 D HN 0.024 nan 8.370 nan 0.000 0.485 260 P HA -0.118 nan 4.420 nan 0.000 0.219 260 P C 0.864 178.195 177.300 0.051 0.000 1.146 260 P CA 1.123 64.252 63.100 0.047 0.000 0.808 260 P CB 0.257 31.970 31.700 0.022 0.000 0.779 261 K N -0.374 120.048 120.400 0.037 0.000 2.283 261 K HA -0.053 4.265 4.320 -0.004 0.000 0.202 261 K C 1.562 178.189 176.600 0.046 0.000 1.048 261 K CA 0.850 57.159 56.287 0.037 0.000 0.948 261 K CB -0.051 32.464 32.500 0.026 0.000 0.742 261 K HN 0.078 nan 8.250 nan 0.000 0.458 262 K N 0.602 121.034 120.400 0.053 0.000 2.367 262 K HA 0.062 4.380 4.320 -0.004 0.000 0.194 262 K C 0.622 177.263 176.600 0.068 0.000 1.027 262 K CA 0.011 56.333 56.287 0.058 0.000 1.075 262 K CB 0.342 32.877 32.500 0.058 0.000 0.845 262 K HN 0.067 nan 8.250 nan 0.000 0.529 263 R N 0.992 121.539 120.500 0.078 0.000 2.594 263 R HA 0.176 4.514 4.340 -0.004 0.000 0.272 263 R C 0.161 176.500 176.300 0.066 0.000 1.074 263 R CA -0.114 56.036 56.100 0.083 0.000 1.105 263 R CB 0.489 30.862 30.300 0.121 0.000 1.008 263 R HN -0.043 nan 8.270 nan 0.000 0.472 264 M N 2.907 122.531 119.600 0.039 0.000 2.251 264 M HA -0.015 4.463 4.480 -0.004 0.000 0.343 264 M C 0.746 177.086 176.300 0.066 0.000 1.245 264 M CA 0.565 55.888 55.300 0.038 0.000 1.061 264 M CB 0.709 33.295 32.600 -0.023 0.000 1.723 264 M HN 0.754 nan 8.290 nan 0.000 0.449 265 T N -0.527 114.082 114.554 0.091 0.000 2.788 265 T HA 0.201 4.549 4.350 -0.004 0.000 0.280 265 T C 0.981 175.772 174.700 0.152 0.000 0.984 265 T CA -0.873 61.304 62.100 0.129 0.000 0.972 265 T CB 0.976 69.921 68.868 0.128 0.000 1.039 265 T HN 0.594 nan 8.240 nan 0.000 0.530 266 I N 0.898 121.597 120.570 0.215 0.000 2.286 266 I HA -0.124 4.043 4.170 -0.004 0.000 0.248 266 I C 2.718 178.958 176.117 0.205 0.000 1.115 266 I CA 1.549 62.975 61.300 0.210 0.000 1.392 266 I CB -0.724 37.418 38.000 0.236 0.000 1.065 266 I HN 0.748 nan 8.210 nan 0.000 0.418 267 Q N -0.088 119.849 119.800 0.227 0.000 2.084 267 Q HA -0.232 4.105 4.340 -0.004 0.000 0.202 267 Q C 1.857 177.932 176.000 0.125 0.000 0.978 267 Q CA 1.826 57.732 55.803 0.173 0.000 0.844 267 Q CB -0.262 28.593 28.738 0.194 0.000 0.898 267 Q HN 0.528 nan 8.270 nan 0.000 0.426 268 D N 0.011 120.490 120.400 0.132 0.000 2.123 268 D HA -0.108 4.529 4.640 -0.004 0.000 0.196 268 D C 1.994 178.403 176.300 0.181 0.000 0.992 268 D CA 1.180 55.260 54.000 0.134 0.000 0.833 268 D CB -0.151 40.718 40.800 0.114 0.000 0.954 268 D HN 0.071 nan 8.370 nan 0.000 0.455 269 S N 0.274 116.078 115.700 0.173 0.000 2.382 269 S HA -0.056 4.412 4.470 -0.004 0.000 0.228 269 S C 2.157 176.955 174.600 0.330 0.000 1.027 269 S CA 0.459 58.819 58.200 0.267 0.000 0.991 269 S CB -0.105 63.217 63.200 0.203 0.000 0.823 269 S HN 0.253 nan 8.310 nan 0.000 0.469 270 L N 0.954 122.281 121.223 0.173 0.000 2.313 270 L HA 0.004 4.341 4.340 -0.004 0.000 0.214 270 L C 2.167 179.094 176.870 0.094 0.000 1.119 270 L CA 0.710 55.600 54.840 0.083 0.000 0.809 270 L CB -0.219 41.800 42.059 -0.067 0.000 0.933 270 L HN 0.223 nan 8.230 nan 0.000 0.449 271 Q N -1.531 118.345 119.800 0.128 0.000 2.356 271 Q HA 0.059 4.397 4.340 -0.004 0.000 0.205 271 Q C 0.545 176.643 176.000 0.163 0.000 0.901 271 Q CA 0.140 56.010 55.803 0.110 0.000 0.938 271 Q CB -0.108 28.679 28.738 0.081 0.000 1.081 271 Q HN 0.412 nan 8.270 nan 0.000 0.517 272 H N 2.361 121.533 119.070 0.171 0.000 2.897 272 H HA 0.006 4.560 4.556 -0.004 0.000 0.347 272 H C -1.689 173.761 175.328 0.204 0.000 1.068 272 H CA -1.133 55.051 56.048 0.228 0.000 1.426 272 H CB 1.380 31.392 29.762 0.416 0.000 1.410 272 H HN -0.170 nan 8.280 nan 0.000 0.597 273 P HA -0.119 nan 4.420 nan 0.000 0.222 273 P C 1.226 178.690 177.300 0.273 0.000 1.147 273 P CA 0.846 63.980 63.100 0.058 0.000 0.790 273 P CB -0.120 31.546 31.700 -0.057 0.000 0.780 274 W N -0.108 121.401 121.300 0.348 0.000 2.425 274 W HA -0.062 4.596 4.660 -0.003 0.000 0.277 274 W C 1.479 178.018 176.519 0.033 0.000 1.231 274 W CA 1.168 58.618 57.345 0.175 0.000 1.248 274 W CB -0.239 29.297 29.460 0.128 0.000 1.117 274 W HN -0.169 nan 8.180 nan 0.000 0.568 275 I N -0.333 120.308 120.570 0.119 0.000 3.039 275 I HA 0.023 4.190 4.170 -0.004 0.000 0.270 275 I C 0.969 177.056 176.117 -0.050 0.000 1.150 275 I CA 0.296 61.530 61.300 -0.110 0.000 1.448 275 I CB -1.322 36.664 38.000 -0.024 0.000 1.197 275 I HN -0.317 nan 8.210 nan 0.000 0.450 276 K N 3.373 123.797 120.400 0.040 0.000 2.451 276 K HA 0.128 4.446 4.320 -0.004 0.000 0.280 276 K C -2.007 174.586 176.600 -0.012 0.000 1.020 276 K CA -1.095 55.201 56.287 0.015 0.000 1.008 276 K CB 0.573 33.097 32.500 0.039 0.000 0.917 276 K HN -0.032 nan 8.250 nan 0.000 0.478 277 P HA 0.000 nan 4.420 nan 0.000 0.216 277 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 277 P CB 0.000 31.678 31.700 -0.037 0.000 0.726