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 1mua_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPAL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.337 175.328 0.015 0.000 0.993 4 H CA 0.000 56.064 56.048 0.027 0.000 1.023 4 H CB 0.000 29.772 29.762 0.016 0.000 1.292 5 W N 1.500 122.880 121.300 0.134 0.000 2.148 5 W HA 0.485 5.157 4.660 0.021 0.000 0.347 5 W C -0.386 176.089 176.519 -0.074 0.000 1.288 5 W CA 0.457 57.803 57.345 0.001 0.000 1.252 5 W CB -0.251 29.064 29.460 -0.243 0.000 1.156 5 W HN 0.716 nan 8.180 nan 0.000 0.580 6 G N 1.406 110.298 108.800 0.154 0.000 2.588 6 G HA2 0.404 4.354 3.960 -0.017 0.000 0.281 6 G HA3 0.404 4.354 3.960 -0.017 0.000 0.281 6 G C -1.990 172.850 174.900 -0.101 0.000 1.223 6 G CA -0.754 44.216 45.100 -0.216 0.000 0.871 6 G HN 0.454 nan 8.290 nan 0.000 0.492 7 Y N 0.739 120.999 120.300 -0.067 0.000 2.715 7 Y HA 0.515 5.048 4.550 -0.029 0.000 0.255 7 Y C 1.238 177.076 175.900 -0.104 0.000 1.139 7 Y CA -0.319 57.759 58.100 -0.037 0.000 1.151 7 Y CB 0.994 39.429 38.460 -0.042 0.000 1.201 7 Y HN 0.681 nan 8.280 nan 0.000 0.556 8 G N -0.072 108.725 108.800 -0.004 0.000 2.535 8 G HA2 0.229 4.179 3.960 -0.017 0.000 0.303 8 G HA3 0.229 4.179 3.960 -0.017 0.000 0.303 8 G C 0.748 175.622 174.900 -0.043 0.000 1.237 8 G CA -0.424 44.669 45.100 -0.012 0.000 0.986 8 G HN 0.063 nan 8.290 nan 0.000 0.494 9 K N -0.867 119.493 120.400 -0.068 0.000 2.103 9 K HA -0.110 4.200 4.320 -0.017 0.000 0.207 9 K C 1.829 178.209 176.600 -0.366 0.000 1.048 9 K CA 1.788 57.955 56.287 -0.200 0.000 0.930 9 K CB -0.371 31.971 32.500 -0.262 0.000 0.716 9 K HN 0.632 nan 8.250 nan 0.000 0.444 10 H N -1.511 117.486 119.070 -0.121 0.000 2.586 10 H HA 0.196 4.741 4.556 -0.019 0.000 0.273 10 H C -0.034 174.940 175.328 -0.590 0.000 0.997 10 H CA 0.557 56.412 56.048 -0.323 0.000 1.177 10 H CB 0.314 29.971 29.762 -0.174 0.000 1.471 10 H HN 0.361 nan 8.280 nan 0.000 0.538 11 N N -0.838 117.705 118.700 -0.262 0.000 2.193 11 N HA 0.084 4.814 4.740 -0.017 0.000 0.236 11 N C 0.532 176.121 175.510 0.132 0.000 1.347 11 N CA 0.159 53.150 53.050 -0.098 0.000 0.812 11 N CB -0.171 38.311 38.487 -0.009 0.000 1.297 11 N HN 0.134 nan 8.380 nan 0.000 0.499 12 G N 1.256 110.082 108.800 0.043 0.000 2.611 12 G HA2 0.328 4.278 3.960 -0.017 0.000 0.273 12 G HA3 0.328 4.278 3.960 -0.017 0.000 0.273 12 G C -1.444 173.121 174.900 -0.558 0.000 1.305 12 G CA -1.096 43.947 45.100 -0.095 0.000 1.010 12 G HN -0.072 nan 8.290 nan 0.000 0.509 13 P HA -0.181 nan 4.420 nan 0.000 0.217 13 P C 1.756 178.572 177.300 -0.806 0.000 1.151 13 P CA 1.692 63.755 63.100 -1.728 0.000 0.849 13 P CB 0.111 31.117 31.700 -1.156 0.000 0.787 14 E N -1.334 118.622 120.200 -0.407 0.000 2.409 14 E HA -0.211 4.128 4.350 -0.017 0.000 0.198 14 E C 1.169 177.692 176.600 -0.128 0.000 1.024 14 E CA 1.320 57.578 56.400 -0.236 0.000 0.861 14 E CB -1.046 28.507 29.700 -0.246 0.000 0.788 14 E HN 0.479 nan 8.360 nan 0.000 0.521 15 H N -1.712 117.335 119.070 -0.039 0.000 2.874 15 H HA 0.073 4.620 4.556 -0.015 0.000 0.264 15 H C 0.926 176.360 175.328 0.176 0.000 1.007 15 H CA -0.051 56.040 56.048 0.073 0.000 1.207 15 H CB 0.066 29.868 29.762 0.066 0.000 1.487 15 H HN 0.181 nan 8.280 nan 0.000 0.505 16 W N 1.927 123.333 121.300 0.177 0.000 2.364 16 W HA -0.139 4.512 4.660 -0.014 0.000 0.281 16 W C 2.333 178.955 176.519 0.171 0.000 1.219 16 W CA 1.306 58.748 57.345 0.162 0.000 1.220 16 W CB -1.224 28.268 29.460 0.053 0.000 1.127 16 W HN 0.577 nan 8.180 nan 0.000 0.556 17 H N -0.600 118.645 119.070 0.290 0.000 2.457 17 H HA -0.068 4.478 4.556 -0.017 0.000 0.297 17 H C 1.829 177.230 175.328 0.122 0.000 1.092 17 H CA 1.929 58.083 56.048 0.176 0.000 1.309 17 H CB -0.635 29.180 29.762 0.089 0.000 1.382 17 H HN 0.034 nan 8.280 nan 0.000 0.535 18 K N 0.140 120.273 120.400 -0.444 0.000 2.097 18 K HA -0.106 4.204 4.320 -0.017 0.000 0.205 18 K C 1.275 177.755 176.600 -0.199 0.000 1.050 18 K CA 1.541 57.620 56.287 -0.347 0.000 0.938 18 K CB 0.147 32.458 32.500 -0.314 0.000 0.718 18 K HN 0.481 nan 8.250 nan 0.000 0.442 19 D N -0.776 119.497 120.400 -0.212 0.000 2.338 19 D HA 0.028 4.658 4.640 -0.017 0.000 0.208 19 D C -0.248 175.582 176.300 -0.784 0.000 0.997 19 D CA 0.703 54.391 54.000 -0.520 0.000 0.880 19 D CB 0.479 40.851 40.800 -0.713 0.000 0.980 19 D HN 0.055 nan 8.370 nan 0.000 0.509 20 F N 0.938 120.881 119.950 -0.012 0.000 2.686 20 F HA 0.271 4.786 4.527 -0.019 0.000 0.365 20 F C -1.754 174.074 175.800 0.047 0.000 1.196 20 F CA -1.965 56.030 58.000 -0.009 0.000 1.198 20 F CB 1.705 40.664 39.000 -0.067 0.000 1.454 20 F HN -0.241 nan 8.300 nan 0.000 0.539 21 P HA -0.229 nan 4.420 nan 0.000 0.218 21 P C 1.823 179.208 177.300 0.142 0.000 1.146 21 P CA 1.402 64.584 63.100 0.137 0.000 0.820 21 P CB 0.633 32.379 31.700 0.077 0.000 0.778 22 I N -1.042 119.613 120.570 0.143 0.000 3.241 22 I HA -0.131 4.029 4.170 -0.017 0.000 0.280 22 I C 1.896 178.086 176.117 0.122 0.000 1.320 22 I CA 0.377 61.743 61.300 0.111 0.000 1.413 22 I CB -0.208 37.847 38.000 0.093 0.000 1.060 22 I HN -0.124 nan 8.210 nan 0.000 0.500 23 A N 1.342 124.264 122.820 0.170 0.000 2.019 23 A HA -0.186 4.124 4.320 -0.017 0.000 0.219 23 A C 1.755 179.405 177.584 0.110 0.000 1.164 23 A CA 1.440 53.584 52.037 0.178 0.000 0.644 23 A CB -0.276 18.891 19.000 0.278 0.000 0.805 23 A HN 0.599 nan 8.150 nan 0.000 0.449 24 K N -0.249 120.205 120.400 0.090 0.000 2.726 24 K HA 0.377 4.686 4.320 -0.017 0.000 0.209 24 K C 0.665 177.288 176.600 0.039 0.000 1.082 24 K CA 0.059 56.368 56.287 0.038 0.000 1.081 24 K CB 0.302 32.797 32.500 -0.009 0.000 0.830 24 K HN 0.198 nan 8.250 nan 0.000 0.470 25 G N 1.220 110.054 108.800 0.057 0.000 2.570 25 G HA2 -0.011 3.939 3.960 -0.017 0.000 0.276 25 G HA3 -0.011 3.939 3.960 -0.017 0.000 0.276 25 G C 0.444 175.373 174.900 0.050 0.000 1.346 25 G CA -0.388 44.744 45.100 0.053 0.000 1.034 25 G HN 0.136 nan 8.290 nan 0.000 0.512 26 E N -0.521 119.710 120.200 0.052 0.000 2.435 26 E HA -0.020 4.320 4.350 -0.017 0.000 0.195 26 E C 1.310 177.955 176.600 0.074 0.000 1.029 26 E CA 0.407 56.839 56.400 0.053 0.000 0.865 26 E CB 0.185 29.914 29.700 0.047 0.000 0.833 26 E HN 0.654 nan 8.360 nan 0.000 0.510 27 R N 0.258 120.815 120.500 0.094 0.000 2.647 27 R HA 0.263 4.593 4.340 -0.017 0.000 0.295 27 R C -0.106 176.296 176.300 0.169 0.000 1.267 27 R CA -0.393 55.791 56.100 0.140 0.000 1.386 27 R CB 0.282 30.668 30.300 0.143 0.000 1.309 27 R HN -0.211 nan 8.270 nan 0.000 0.692 28 Q N 0.878 120.760 119.800 0.138 0.000 2.312 28 Q HA 0.402 4.731 4.340 -0.017 0.000 0.236 28 Q C -0.393 175.707 176.000 0.167 0.000 0.965 28 Q CA -0.083 55.805 55.803 0.141 0.000 0.894 28 Q CB 2.021 30.816 28.738 0.095 0.000 1.225 28 Q HN 0.300 nan 8.270 nan 0.000 0.478 29 S N 1.688 117.484 115.700 0.160 0.000 2.599 29 S HA 0.649 5.109 4.470 -0.017 0.000 0.294 29 S C -2.367 172.218 174.600 -0.025 0.000 1.094 29 S CA -1.100 57.145 58.200 0.075 0.000 0.931 29 S CB 2.167 65.433 63.200 0.109 0.000 1.093 29 S HN 0.450 nan 8.310 nan 0.000 0.488 30 P HA 0.529 nan 4.420 nan 0.000 0.282 30 P C -0.935 176.189 177.300 -0.293 0.000 1.287 30 P CA -0.444 62.321 63.100 -0.559 0.000 0.792 30 P CB 0.686 31.860 31.700 -0.877 0.000 1.163 31 V N -4.139 115.587 119.914 -0.313 0.000 3.160 31 V HA 0.580 4.690 4.120 -0.017 0.000 0.310 31 V C -0.871 175.136 176.094 -0.144 0.000 1.181 31 V CA -1.057 61.110 62.300 -0.221 0.000 1.047 31 V CB 1.447 33.046 31.823 -0.372 0.000 1.068 31 V HN 0.420 nan 8.190 nan 0.000 0.441 32 D N 0.664 120.975 120.400 -0.148 0.000 2.277 32 D HA 0.453 5.083 4.640 -0.017 0.000 0.249 32 D C -0.385 175.799 176.300 -0.194 0.000 1.134 32 D CA -0.177 53.746 54.000 -0.129 0.000 0.863 32 D CB 0.898 41.633 40.800 -0.108 0.000 1.143 32 D HN 0.644 nan 8.370 nan 0.000 0.458 33 I N 3.515 123.946 120.570 -0.232 0.000 2.291 33 I HA 0.118 4.278 4.170 -0.017 0.000 0.292 33 I C -0.011 175.903 176.117 -0.338 0.000 1.064 33 I CA -0.539 60.524 61.300 -0.395 0.000 1.269 33 I CB 0.839 38.422 38.000 -0.695 0.000 1.418 33 I HN 0.365 nan 8.210 nan 0.000 0.485 34 D N 5.315 125.569 120.400 -0.243 0.000 2.393 34 D HA 0.021 4.651 4.640 -0.017 0.000 0.232 34 D C 1.455 177.667 176.300 -0.147 0.000 1.192 34 D CA -0.302 53.615 54.000 -0.139 0.000 0.882 34 D CB 1.214 41.972 40.800 -0.070 0.000 1.038 34 D HN 0.652 nan 8.370 nan 0.000 0.499 35 T N 1.263 115.708 114.554 -0.182 0.000 2.929 35 T HA -0.199 4.141 4.350 -0.017 0.000 0.271 35 T C 1.281 175.868 174.700 -0.188 0.000 1.085 35 T CA 1.241 63.250 62.100 -0.152 0.000 1.125 35 T CB -0.453 68.358 68.868 -0.095 0.000 0.874 35 T HN 0.525 nan 8.240 nan 0.000 0.494 36 H N -0.295 118.795 119.070 0.033 0.000 2.548 36 H HA 0.260 4.806 4.556 -0.017 0.000 0.265 36 H C 1.877 177.214 175.328 0.015 0.000 0.969 36 H CA 0.985 57.051 56.048 0.029 0.000 1.155 36 H CB 0.391 30.163 29.762 0.017 0.000 1.394 36 H HN 0.345 nan 8.280 nan 0.000 0.570 37 T N -0.430 114.171 114.554 0.078 0.000 2.990 37 T HA 0.292 4.632 4.350 -0.017 0.000 0.250 37 T C 0.998 175.712 174.700 0.025 0.000 1.041 37 T CA 0.212 62.338 62.100 0.043 0.000 1.010 37 T CB 0.150 69.028 68.868 0.018 0.000 1.003 37 T HN 0.347 nan 8.240 nan 0.000 0.499 38 A N 2.116 124.947 122.820 0.018 0.000 2.498 38 A HA 0.384 4.694 4.320 -0.017 0.000 0.239 38 A C 0.445 178.058 177.584 0.049 0.000 1.068 38 A CA 0.130 52.193 52.037 0.043 0.000 0.766 38 A CB 0.211 19.276 19.000 0.108 0.000 1.003 38 A HN 0.004 nan 8.150 nan 0.000 0.497 39 K N 1.850 122.275 120.400 0.041 0.000 2.234 39 K HA 0.201 4.511 4.320 -0.017 0.000 0.277 39 K C -1.210 175.385 176.600 -0.008 0.000 1.038 39 K CA -0.427 55.875 56.287 0.025 0.000 0.888 39 K CB 0.710 33.215 32.500 0.009 0.000 1.091 39 K HN 0.637 nan 8.250 nan 0.000 0.467 40 Y N 3.528 123.774 120.300 -0.090 0.000 2.537 40 Y HA 0.087 4.627 4.550 -0.017 0.000 0.339 40 Y C -0.388 175.458 175.900 -0.089 0.000 1.066 40 Y CA -0.431 57.584 58.100 -0.141 0.000 1.357 40 Y CB 0.388 38.769 38.460 -0.131 0.000 1.175 40 Y HN 0.451 nan 8.280 nan 0.000 0.525 41 D N 9.314 129.194 120.400 -0.867 0.000 2.441 41 D HA 0.294 4.924 4.640 -0.017 0.000 0.231 41 D C -2.175 173.621 176.300 -0.840 0.000 1.073 41 D CA -2.664 50.945 54.000 -0.652 0.000 0.850 41 D CB 1.766 42.391 40.800 -0.292 0.000 1.062 41 D HN 0.357 nan 8.370 nan 0.000 0.524 42 P HA -0.060 nan 4.420 nan 0.000 0.233 42 P C 0.945 178.140 177.300 -0.174 0.000 1.167 42 P CA 0.450 63.313 63.100 -0.395 0.000 0.770 42 P CB 0.153 31.792 31.700 -0.101 0.000 0.837 43 S N -1.450 114.148 115.700 -0.170 0.000 2.527 43 S HA 0.037 4.497 4.470 -0.017 0.000 0.222 43 S C 0.841 175.405 174.600 -0.059 0.000 0.985 43 S CA -0.157 57.993 58.200 -0.084 0.000 0.921 43 S CB -0.949 62.212 63.200 -0.065 0.000 0.772 43 S HN -0.079 nan 8.310 nan 0.000 0.529 44 L N 2.927 124.096 121.223 -0.089 0.000 2.477 44 L HA 0.347 4.677 4.340 -0.017 0.000 0.272 44 L C 0.269 177.153 176.870 0.023 0.000 1.157 44 L CA 0.565 55.391 54.840 -0.023 0.000 0.889 44 L CB 0.189 42.207 42.059 -0.069 0.000 1.158 44 L HN 0.160 nan 8.230 nan 0.000 0.473 45 K N 5.300 125.741 120.400 0.068 0.000 2.098 45 K HA 0.409 4.719 4.320 -0.017 0.000 0.257 45 K C -2.206 174.469 176.600 0.125 0.000 0.999 45 K CA -1.475 54.849 56.287 0.062 0.000 0.924 45 K CB 0.300 32.818 32.500 0.031 0.000 1.028 45 K HN 0.330 nan 8.250 nan 0.000 0.466 46 P HA 0.008 nan 4.420 nan 0.000 0.269 46 P C -0.594 176.735 177.300 0.047 0.000 1.215 46 P CA -0.096 63.067 63.100 0.105 0.000 0.780 46 P CB 0.444 32.170 31.700 0.044 0.000 0.898 47 L N 1.094 122.330 121.223 0.020 0.000 2.452 47 L HA 0.255 4.585 4.340 -0.017 0.000 0.267 47 L C 0.909 177.706 176.870 -0.121 0.000 1.188 47 L CA 0.254 55.014 54.840 -0.134 0.000 0.821 47 L CB 0.532 42.458 42.059 -0.222 0.000 1.102 47 L HN 0.374 nan 8.230 nan 0.000 0.470 48 S N 1.952 117.556 115.700 -0.161 0.000 2.733 48 S HA 0.491 4.951 4.470 -0.017 0.000 0.307 48 S C -0.799 173.671 174.600 -0.217 0.000 1.127 48 S CA -0.637 57.474 58.200 -0.150 0.000 1.097 48 S CB 0.822 63.956 63.200 -0.109 0.000 1.003 48 S HN 0.264 nan 8.310 nan 0.000 0.477 49 V N 4.830 124.582 119.914 -0.270 0.000 2.347 49 V HA 0.493 4.603 4.120 -0.017 0.000 0.280 49 V C 0.002 175.872 176.094 -0.374 0.000 1.021 49 V CA -0.537 61.492 62.300 -0.453 0.000 0.847 49 V CB 1.457 32.933 31.823 -0.577 0.000 0.990 49 V HN 0.845 nan 8.190 nan 0.000 0.444 50 S N 4.833 120.350 115.700 -0.305 0.000 2.406 50 S HA 0.462 4.922 4.470 -0.017 0.000 0.224 50 S C -0.369 174.278 174.600 0.077 0.000 1.426 50 S CA -0.351 57.785 58.200 -0.107 0.000 1.179 50 S CB 0.148 63.322 63.200 -0.043 0.000 1.042 50 S HN 0.668 nan 8.310 nan 0.000 0.479 51 Y N 1.304 121.593 120.300 -0.018 0.000 2.531 51 Y HA 0.126 4.667 4.550 -0.014 0.000 0.249 51 Y C 1.847 177.752 175.900 0.007 0.000 1.168 51 Y CA -1.392 56.702 58.100 -0.010 0.000 1.226 51 Y CB -0.232 38.217 38.460 -0.019 0.000 1.177 51 Y HN 0.552 nan 8.280 nan 0.000 0.527 52 D N -0.167 120.316 120.400 0.137 0.000 2.218 52 D HA -0.217 4.413 4.640 -0.017 0.000 0.204 52 D C 1.145 177.493 176.300 0.079 0.000 0.976 52 D CA 1.055 55.104 54.000 0.082 0.000 0.853 52 D CB 0.122 40.948 40.800 0.043 0.000 0.939 52 D HN 0.253 nan 8.370 nan 0.000 0.481 53 Q N 0.340 120.194 119.800 0.090 0.000 2.189 53 Q HA 0.409 4.739 4.340 -0.017 0.000 0.221 53 Q C -0.445 175.617 176.000 0.104 0.000 0.848 53 Q CA -0.339 55.511 55.803 0.079 0.000 1.007 53 Q CB 0.570 29.344 28.738 0.060 0.000 1.116 53 Q HN 0.338 nan 8.270 nan 0.000 0.481 54 A N -0.085 122.814 122.820 0.132 0.000 2.531 54 A HA 0.335 4.645 4.320 -0.017 0.000 0.236 54 A C -0.118 177.600 177.584 0.224 0.000 1.062 54 A CA 0.404 52.554 52.037 0.190 0.000 0.760 54 A CB 0.317 19.429 19.000 0.187 0.000 0.995 54 A HN 0.256 nan 8.150 nan 0.000 0.501 55 T N 2.304 117.034 114.554 0.294 0.000 2.991 55 T HA 0.415 4.755 4.350 -0.017 0.000 0.347 55 T C 0.088 174.847 174.700 0.099 0.000 1.122 55 T CA -0.038 62.166 62.100 0.174 0.000 1.062 55 T CB 0.356 69.295 68.868 0.119 0.000 1.043 55 T HN 0.952 nan 8.240 nan 0.000 0.491 56 S N 3.466 119.100 115.700 -0.111 0.000 2.565 56 S HA 0.497 4.957 4.470 -0.017 0.000 0.276 56 S C 0.888 175.352 174.600 -0.227 0.000 1.326 56 S CA -0.790 57.108 58.200 -0.504 0.000 1.045 56 S CB 0.785 63.691 63.200 -0.490 0.000 0.918 56 S HN 0.577 nan 8.310 nan 0.000 0.505 57 L N 1.308 122.397 121.223 -0.224 0.000 2.515 57 L HA 0.391 4.720 4.340 -0.017 0.000 0.202 57 L C 0.803 177.647 176.870 -0.043 0.000 1.056 57 L CA -0.095 54.690 54.840 -0.092 0.000 0.847 57 L CB -0.056 41.962 42.059 -0.069 0.000 1.131 57 L HN 0.822 nan 8.230 nan 0.000 0.484 58 R N -0.672 119.792 120.500 -0.061 0.000 2.741 58 R HA 0.594 4.924 4.340 -0.017 0.000 0.274 58 R C -1.401 174.832 176.300 -0.112 0.000 1.029 58 R CA -0.687 55.403 56.100 -0.018 0.000 0.880 58 R CB 1.688 31.961 30.300 -0.045 0.000 1.264 58 R HN -0.040 nan 8.270 nan 0.000 0.465 59 I N 1.531 122.002 120.570 -0.164 0.000 2.582 59 I HA 0.641 4.801 4.170 -0.017 0.000 0.292 59 I C -1.617 174.390 176.117 -0.184 0.000 1.066 59 I CA -1.329 59.798 61.300 -0.288 0.000 1.053 59 I CB 1.834 39.467 38.000 -0.612 0.000 1.241 59 I HN 0.745 nan 8.210 nan 0.000 0.421 60 L N 5.056 126.201 121.223 -0.130 0.000 2.445 60 L HA 0.644 4.973 4.340 -0.017 0.000 0.262 60 L C -1.544 175.295 176.870 -0.051 0.000 0.974 60 L CA -0.769 54.015 54.840 -0.093 0.000 0.822 60 L CB 1.908 43.915 42.059 -0.087 0.000 1.339 60 L HN 0.535 nan 8.230 nan 0.000 0.409 61 N N 2.295 120.965 118.700 -0.050 0.000 2.437 61 N HA 0.149 4.879 4.740 -0.017 0.000 0.243 61 N C -0.038 175.430 175.510 -0.070 0.000 1.041 61 N CA -0.313 52.724 53.050 -0.022 0.000 0.940 61 N CB 0.803 39.280 38.487 -0.016 0.000 1.133 61 N HN 0.888 nan 8.380 nan 0.000 0.506 62 N N 3.104 121.718 118.700 -0.144 0.000 2.322 62 N HA 0.132 4.862 4.740 -0.017 0.000 0.194 62 N C 1.059 176.446 175.510 -0.206 0.000 1.126 62 N CA 0.429 53.347 53.050 -0.220 0.000 0.845 62 N CB -0.010 38.270 38.487 -0.345 0.000 0.976 62 N HN 0.621 nan 8.380 nan 0.000 0.475 63 G N 0.343 109.086 108.800 -0.095 0.000 2.199 63 G HA2 -0.328 3.622 3.960 -0.017 0.000 0.254 63 G HA3 -0.328 3.622 3.960 -0.017 0.000 0.254 63 G C 0.676 175.691 174.900 0.193 0.000 0.982 63 G CA 0.618 45.745 45.100 0.045 0.000 0.632 63 G HN 0.739 nan 8.290 nan 0.000 0.529 64 H N -1.612 117.533 119.070 0.125 0.000 3.400 64 H HA 0.714 5.273 4.556 0.005 0.000 0.251 64 H C 0.845 176.277 175.328 0.173 0.000 1.040 64 H CA 0.998 57.181 56.048 0.224 0.000 1.175 64 H CB 0.334 30.160 29.762 0.106 0.000 1.487 64 H HN 1.366 nan 8.280 nan 0.000 0.505 65 A N 1.180 123.975 122.820 -0.042 0.000 2.493 65 A HA 0.503 4.813 4.320 -0.017 0.000 0.300 65 A C -1.985 175.609 177.584 0.018 0.000 1.152 65 A CA -0.666 51.360 52.037 -0.018 0.000 0.643 65 A CB 0.690 19.616 19.000 -0.124 0.000 1.316 65 A HN 0.240 nan 8.150 nan 0.000 0.469 66 F N 0.244 120.236 119.950 0.070 0.000 2.467 66 F HA 0.726 5.230 4.527 -0.038 0.000 0.336 66 F C -0.544 175.229 175.800 -0.044 0.000 1.123 66 F CA -0.905 57.062 58.000 -0.054 0.000 0.964 66 F CB 1.113 40.036 39.000 -0.128 0.000 1.136 66 F HN 0.481 nan 8.300 nan 0.000 0.447 67 N N 2.508 121.202 118.700 -0.010 0.000 2.399 67 N HA 0.559 5.289 4.740 -0.017 0.000 0.295 67 N C -1.525 173.877 175.510 -0.179 0.000 1.048 67 N CA -0.937 52.057 53.050 -0.093 0.000 0.886 67 N CB 2.546 40.980 38.487 -0.089 0.000 1.185 67 N HN 0.439 nan 8.380 nan 0.000 0.487 68 V N 2.366 122.041 119.914 -0.398 0.000 2.370 68 V HA 0.213 4.323 4.120 -0.017 0.000 0.279 68 V C -0.018 175.858 176.094 -0.363 0.000 1.029 68 V CA -0.458 61.503 62.300 -0.564 0.000 0.870 68 V CB 1.045 32.227 31.823 -1.068 0.000 0.984 68 V HN 0.652 nan 8.190 nan 0.000 0.451 69 E N 3.746 123.782 120.200 -0.274 0.000 2.214 69 E HA 0.654 4.994 4.350 -0.017 0.000 0.274 69 E C -1.415 175.045 176.600 -0.233 0.000 0.977 69 E CA -0.389 55.943 56.400 -0.115 0.000 0.827 69 E CB 1.893 31.539 29.700 -0.089 0.000 1.130 69 E HN 0.505 nan 8.360 nan 0.000 0.394 70 F N 0.489 120.427 119.950 -0.020 0.000 2.577 70 F HA 0.172 4.689 4.527 -0.017 0.000 0.318 70 F C 0.050 175.872 175.800 0.038 0.000 1.065 70 F CA -1.121 56.889 58.000 0.018 0.000 0.929 70 F CB 1.406 40.411 39.000 0.008 0.000 1.237 70 F HN 0.295 nan 8.300 nan 0.000 0.468 71 D N 1.593 122.130 120.400 0.228 0.000 2.339 71 D HA 0.093 4.722 4.640 -0.017 0.000 0.256 71 D C -0.142 176.276 176.300 0.195 0.000 1.214 71 D CA -0.121 53.975 54.000 0.161 0.000 0.877 71 D CB 0.538 41.407 40.800 0.115 0.000 1.111 71 D HN 0.546 nan 8.370 nan 0.000 0.478 72 D N 1.099 121.629 120.400 0.217 0.000 2.670 72 D HA -0.026 4.604 4.640 -0.017 0.000 0.255 72 D C 0.635 177.109 176.300 0.291 0.000 1.286 72 D CA -0.286 53.879 54.000 0.276 0.000 0.830 72 D CB -0.374 40.704 40.800 0.463 0.000 1.065 72 D HN 0.189 nan 8.370 nan 0.000 0.486 73 S N -1.269 114.547 115.700 0.194 0.000 2.562 73 S HA 0.076 4.536 4.470 -0.017 0.000 0.221 73 S C 0.754 175.434 174.600 0.133 0.000 0.975 73 S CA 0.005 58.305 58.200 0.167 0.000 0.918 73 S CB 0.107 63.375 63.200 0.113 0.000 0.772 73 S HN 0.285 nan 8.310 nan 0.000 0.531 74 Q N -0.034 119.832 119.800 0.109 0.000 2.511 74 Q HA 0.303 4.633 4.340 -0.017 0.000 0.289 74 Q C -1.890 174.132 176.000 0.037 0.000 1.021 74 Q CA -0.877 54.965 55.803 0.066 0.000 0.785 74 Q CB 1.305 30.076 28.738 0.055 0.000 1.472 74 Q HN 0.060 nan 8.270 nan 0.000 0.411 75 D N 1.815 122.220 120.400 0.008 0.000 2.600 75 D HA 0.068 4.698 4.640 -0.017 0.000 0.226 75 D C 0.293 176.604 176.300 0.018 0.000 1.119 75 D CA 0.498 54.490 54.000 -0.013 0.000 1.051 75 D CB 0.402 41.182 40.800 -0.032 0.000 1.106 75 D HN 0.263 nan 8.370 nan 0.000 0.491 76 K N 0.284 120.707 120.400 0.038 0.000 2.141 76 K HA 0.185 4.495 4.320 -0.017 0.000 0.202 76 K C 0.654 177.304 176.600 0.082 0.000 1.045 76 K CA 0.406 56.731 56.287 0.064 0.000 0.971 76 K CB 0.573 33.125 32.500 0.086 0.000 0.795 76 K HN 0.146 nan 8.250 nan 0.000 0.459 77 A N 1.931 124.796 122.820 0.076 0.000 2.363 77 A HA 0.479 4.789 4.320 -0.017 0.000 0.296 77 A C -0.538 177.159 177.584 0.189 0.000 1.237 77 A CA -0.672 51.451 52.037 0.144 0.000 0.773 77 A CB 0.675 19.616 19.000 -0.099 0.000 1.153 77 A HN 0.035 nan 8.150 nan 0.000 0.473 78 V N 0.623 120.665 119.914 0.213 0.000 3.040 78 V HA 0.811 4.921 4.120 -0.017 0.000 0.312 78 V C -0.693 175.425 176.094 0.040 0.000 1.115 78 V CA -1.009 61.369 62.300 0.130 0.000 0.998 78 V CB 1.900 33.733 31.823 0.018 0.000 1.042 78 V HN 0.812 nan 8.190 nan 0.000 0.433 79 L N 2.990 124.194 121.223 -0.031 0.000 2.341 79 L HA 0.785 5.115 4.340 -0.017 0.000 0.278 79 L C -0.483 176.303 176.870 -0.140 0.000 1.005 79 L CA -0.409 54.299 54.840 -0.220 0.000 0.818 79 L CB 1.673 43.401 42.059 -0.551 0.000 1.259 79 L HN 1.127 nan 8.230 nan 0.000 0.418 80 K N 2.872 123.176 120.400 -0.160 0.000 2.507 80 K HA 0.831 5.141 4.320 -0.017 0.000 0.284 80 K C -0.135 176.385 176.600 -0.132 0.000 1.038 80 K CA -0.318 55.909 56.287 -0.100 0.000 0.903 80 K CB 1.494 33.961 32.500 -0.054 0.000 1.531 80 K HN 0.715 nan 8.250 nan 0.000 0.430 81 G N -0.395 108.352 108.800 -0.089 0.000 2.598 81 G HA2 0.136 4.085 3.960 -0.017 0.000 0.244 81 G HA3 0.136 4.085 3.960 -0.017 0.000 0.244 81 G C 0.601 175.433 174.900 -0.113 0.000 1.302 81 G CA 0.476 45.529 45.100 -0.078 0.000 0.903 81 G HN 1.799 nan 8.290 nan 0.000 0.575 82 G N -0.783 107.976 108.800 -0.067 0.000 2.596 82 G HA2 -0.051 3.899 3.960 -0.017 0.000 0.295 82 G HA3 -0.051 3.899 3.960 -0.017 0.000 0.295 82 G C -0.323 174.572 174.900 -0.008 0.000 1.240 82 G CA 1.677 46.750 45.100 -0.046 0.000 0.985 82 G HN 1.559 nan 8.290 nan 0.000 0.555 83 P HA 0.203 nan 4.420 nan 0.000 0.249 83 P C 0.794 178.065 177.300 -0.048 0.000 1.229 83 P CA 0.466 63.561 63.100 -0.007 0.000 0.788 83 P CB 0.001 31.711 31.700 0.016 0.000 1.072 84 L N 0.388 121.550 121.223 -0.101 0.000 2.399 84 L HA 0.371 4.701 4.340 -0.017 0.000 0.266 84 L C 0.368 177.251 176.870 0.022 0.000 1.114 84 L CA -0.395 54.408 54.840 -0.062 0.000 0.804 84 L CB 0.438 42.387 42.059 -0.182 0.000 1.146 84 L HN -0.225 nan 8.230 nan 0.000 0.451 85 D N 1.634 122.092 120.400 0.097 0.000 2.391 85 D HA 0.546 5.176 4.640 -0.017 0.000 0.245 85 D C 0.283 176.636 176.300 0.089 0.000 1.069 85 D CA 0.266 54.304 54.000 0.063 0.000 0.831 85 D CB 2.034 42.858 40.800 0.041 0.000 1.204 85 D HN 0.774 nan 8.370 nan 0.000 0.503 86 G N 1.837 110.653 108.800 0.026 0.000 2.728 86 G HA2 -0.159 3.791 3.960 -0.017 0.000 0.294 86 G HA3 -0.159 3.791 3.960 -0.017 0.000 0.294 86 G C -0.514 174.392 174.900 0.010 0.000 1.342 86 G CA -0.848 44.226 45.100 -0.043 0.000 0.866 86 G HN 0.447 nan 8.290 nan 0.000 0.534 87 T N 0.759 115.248 114.554 -0.109 0.000 2.829 87 T HA 0.624 4.964 4.350 -0.017 0.000 0.282 87 T C -0.992 173.569 174.700 -0.233 0.000 0.990 87 T CA 0.062 62.111 62.100 -0.085 0.000 1.028 87 T CB 1.180 69.975 68.868 -0.122 0.000 0.951 87 T HN 0.498 nan 8.240 nan 0.000 0.460 88 Y N 1.625 121.810 120.300 -0.192 0.000 2.350 88 Y HA 0.475 5.014 4.550 -0.018 0.000 0.338 88 Y C 0.733 176.514 175.900 -0.198 0.000 0.961 88 Y CA -1.080 56.894 58.100 -0.211 0.000 1.100 88 Y CB 1.316 39.682 38.460 -0.157 0.000 1.179 88 Y HN 0.364 nan 8.280 nan 0.000 0.454 89 R N 2.532 122.839 120.500 -0.322 0.000 2.349 89 R HA 0.405 4.735 4.340 -0.017 0.000 0.299 89 R C -0.962 175.262 176.300 -0.128 0.000 1.027 89 R CA -1.125 54.798 56.100 -0.294 0.000 0.958 89 R CB 1.239 31.176 30.300 -0.606 0.000 1.047 89 R HN 0.538 nan 8.270 nan 0.000 0.468 90 L N 4.002 125.189 121.223 -0.059 0.000 2.410 90 L HA 0.110 4.440 4.340 -0.017 0.000 0.273 90 L C 0.517 177.307 176.870 -0.134 0.000 1.152 90 L CA 0.796 55.416 54.840 -0.368 0.000 0.855 90 L CB 0.608 42.308 42.059 -0.598 0.000 1.129 90 L HN 0.808 nan 8.230 nan 0.000 0.463 91 I N 2.274 122.834 120.570 -0.017 0.000 3.718 91 I HA 0.196 4.355 4.170 -0.017 0.000 0.297 91 I C -0.350 175.862 176.117 0.157 0.000 1.220 91 I CA 0.051 61.455 61.300 0.173 0.000 1.381 91 I CB 0.293 38.468 38.000 0.293 0.000 1.238 91 I HN 0.893 nan 8.210 nan 0.000 0.448 92 Q N 0.425 120.278 119.800 0.088 0.000 2.633 92 Q HA 0.390 4.719 4.340 -0.017 0.000 0.289 92 Q C -1.279 174.808 176.000 0.145 0.000 0.940 92 Q CA -0.813 55.082 55.803 0.153 0.000 0.785 92 Q CB 1.330 30.110 28.738 0.070 0.000 1.467 92 Q HN 0.169 nan 8.270 nan 0.000 0.401 93 F N -1.192 118.835 119.950 0.129 0.000 2.603 93 F HA 0.935 5.455 4.527 -0.010 0.000 0.317 93 F C -0.674 175.086 175.800 -0.067 0.000 1.066 93 F CA -0.618 57.348 58.000 -0.058 0.000 0.941 93 F CB 1.944 40.872 39.000 -0.119 0.000 1.291 93 F HN 0.883 nan 8.300 nan 0.000 0.472 94 H N -0.694 118.408 119.070 0.054 0.000 2.948 94 H HA 0.616 5.166 4.556 -0.010 0.000 0.315 94 H C -2.336 172.820 175.328 -0.286 0.000 1.360 94 H CA -1.160 54.791 56.048 -0.162 0.000 1.125 94 H CB 1.726 31.415 29.762 -0.122 0.000 1.844 94 H HN 0.692 nan 8.280 nan 0.000 0.529 95 F N -0.146 119.808 119.950 0.007 0.000 2.620 95 F HA 0.468 4.981 4.527 -0.024 0.000 0.320 95 F C 0.048 175.941 175.800 0.155 0.000 1.069 95 F CA -0.695 57.411 58.000 0.177 0.000 0.953 95 F CB 2.122 41.297 39.000 0.290 0.000 1.322 95 F HN 0.415 nan 8.300 nan 0.000 0.479 96 H N 0.387 119.786 119.070 0.549 0.000 2.589 96 H HA 0.328 4.878 4.556 -0.009 0.000 0.351 96 H C -1.512 174.110 175.328 0.490 0.000 1.074 96 H CA -0.856 55.383 56.048 0.319 0.000 1.203 96 H CB 2.026 31.964 29.762 0.294 0.000 1.558 96 H HN 0.802 nan 8.280 nan 0.000 0.522 97 W N 1.836 123.408 121.300 0.453 0.000 3.062 97 W HA 0.697 5.335 4.660 -0.037 0.000 0.336 97 W C -0.786 175.970 176.519 0.396 0.000 1.224 97 W CA -1.349 56.228 57.345 0.387 0.000 1.159 97 W CB 0.584 30.295 29.460 0.418 0.000 1.454 97 W HN 0.663 nan 8.180 nan 0.000 0.569 98 G N -0.146 108.951 108.800 0.495 0.000 2.552 98 G HA2 0.422 4.372 3.960 -0.017 0.000 0.324 98 G HA3 0.422 4.372 3.960 -0.017 0.000 0.324 98 G C 0.253 175.388 174.900 0.391 0.000 1.217 98 G CA -0.445 44.909 45.100 0.424 0.000 0.989 98 G HN 0.890 nan 8.290 nan 0.000 0.490 99 S N -1.215 114.672 115.700 0.311 0.000 2.496 99 S HA 0.220 4.680 4.470 -0.017 0.000 0.224 99 S C 0.639 175.351 174.600 0.187 0.000 0.996 99 S CA 0.278 58.619 58.200 0.235 0.000 0.927 99 S CB -0.122 63.191 63.200 0.189 0.000 0.774 99 S HN 0.207 nan 8.310 nan 0.000 0.524 100 L N 1.306 122.635 121.223 0.177 0.000 2.359 100 L HA 0.504 4.834 4.340 -0.017 0.000 0.256 100 L C 0.083 177.016 176.870 0.106 0.000 1.026 100 L CA -0.418 54.493 54.840 0.120 0.000 0.828 100 L CB 1.278 43.395 42.059 0.097 0.000 1.406 100 L HN -0.062 nan 8.230 nan 0.000 0.413 101 D N 1.132 121.572 120.400 0.067 0.000 2.263 101 D HA -0.064 4.566 4.640 -0.017 0.000 0.208 101 D C 1.671 177.984 176.300 0.022 0.000 0.971 101 D CA 1.222 55.249 54.000 0.047 0.000 0.867 101 D CB 0.266 41.081 40.800 0.024 0.000 0.929 101 D HN 0.830 nan 8.370 nan 0.000 0.492 102 G N -0.218 108.589 108.800 0.011 0.000 2.985 102 G HA2 -0.001 3.949 3.960 -0.017 0.000 0.209 102 G HA3 -0.001 3.949 3.960 -0.017 0.000 0.209 102 G C 0.413 175.273 174.900 -0.065 0.000 1.165 102 G CA -0.053 45.028 45.100 -0.033 0.000 0.776 102 G HN 0.355 nan 8.290 nan 0.000 0.541 103 Q N -3.207 116.568 119.800 -0.042 0.000 2.482 103 Q HA 0.587 4.917 4.340 -0.017 0.000 0.286 103 Q C 0.035 175.960 176.000 -0.126 0.000 1.007 103 Q CA -0.484 55.224 55.803 -0.158 0.000 0.801 103 Q CB 1.497 30.201 28.738 -0.057 0.000 1.455 103 Q HN 0.368 nan 8.270 nan 0.000 0.398 104 G N 0.642 109.149 108.800 -0.488 0.000 3.382 104 G HA2 -0.153 3.796 3.960 -0.017 0.000 0.214 104 G HA3 -0.153 3.796 3.960 -0.017 0.000 0.214 104 G C 0.085 174.873 174.900 -0.186 0.000 1.025 104 G CA 0.106 45.072 45.100 -0.222 0.000 0.869 104 G HN 1.135 nan 8.290 nan 0.000 0.458 105 S N 0.382 115.999 115.700 -0.138 0.000 2.600 105 S HA 0.599 5.059 4.470 -0.017 0.000 0.265 105 S C 0.803 175.383 174.600 -0.033 0.000 1.325 105 S CA 0.667 58.931 58.200 0.107 0.000 1.002 105 S CB 2.088 65.503 63.200 0.359 0.000 0.921 105 S HN 0.361 nan 8.310 nan 0.000 0.554 106 E N 0.383 120.668 120.200 0.142 0.000 2.110 106 E HA 0.063 4.403 4.350 -0.017 0.000 0.193 106 E C -0.126 176.453 176.600 -0.035 0.000 0.950 106 E CA 0.328 56.760 56.400 0.053 0.000 0.840 106 E CB -0.130 29.571 29.700 0.001 0.000 0.809 106 E HN 0.773 nan 8.360 nan 0.000 0.465 107 H N 0.650 119.823 119.070 0.170 0.000 2.615 107 H HA 0.149 4.694 4.556 -0.017 0.000 0.363 107 H C 0.100 175.561 175.328 0.222 0.000 1.148 107 H CA 0.427 56.578 56.048 0.172 0.000 1.401 107 H CB 0.969 30.869 29.762 0.230 0.000 1.461 107 H HN 0.016 nan 8.280 nan 0.000 0.588 108 T N -1.141 113.516 114.554 0.172 0.000 2.907 108 T HA 0.613 4.952 4.350 -0.017 0.000 0.292 108 T C -0.891 173.774 174.700 -0.058 0.000 1.043 108 T CA -1.013 61.086 62.100 -0.002 0.000 1.003 108 T CB 1.223 70.045 68.868 -0.077 0.000 1.084 108 T HN 0.278 nan 8.240 nan 0.000 0.483 109 V N 2.455 122.288 119.914 -0.135 0.000 2.376 109 V HA 0.365 4.475 4.120 -0.017 0.000 0.287 109 V C -0.496 175.517 176.094 -0.136 0.000 1.015 109 V CA -0.660 61.539 62.300 -0.168 0.000 0.834 109 V CB 0.720 32.481 31.823 -0.104 0.000 1.001 109 V HN 1.113 nan 8.190 nan 0.000 0.428 110 D N 4.580 124.899 120.400 -0.134 0.000 2.708 110 D HA -0.174 4.456 4.640 -0.017 0.000 0.236 110 D C 1.014 177.265 176.300 -0.082 0.000 1.146 110 D CA 0.934 54.887 54.000 -0.079 0.000 0.662 110 D CB -0.465 40.314 40.800 -0.036 0.000 1.059 110 D HN 0.821 nan 8.370 nan 0.000 0.428 111 K N -2.731 117.611 120.400 -0.098 0.000 3.472 111 K HA -0.266 4.044 4.320 -0.017 0.000 0.315 111 K C 0.534 177.053 176.600 -0.135 0.000 1.320 111 K CA 1.270 57.498 56.287 -0.098 0.000 0.962 111 K CB -1.438 31.019 32.500 -0.072 0.000 1.251 111 K HN 0.602 nan 8.250 nan 0.000 0.443 112 K N 2.208 122.502 120.400 -0.176 0.000 2.322 112 K HA 0.146 4.456 4.320 -0.017 0.000 0.283 112 K C -0.412 175.985 176.600 -0.338 0.000 1.042 112 K CA 0.007 56.126 56.287 -0.280 0.000 0.958 112 K CB 0.579 32.867 32.500 -0.353 0.000 0.984 112 K HN -0.031 nan 8.250 nan 0.000 0.473 113 K N 3.607 123.791 120.400 -0.360 0.000 2.206 113 K HA 0.208 4.518 4.320 -0.017 0.000 0.264 113 K C -1.023 175.335 176.600 -0.403 0.000 0.967 113 K CA -0.677 55.421 56.287 -0.315 0.000 0.844 113 K CB 1.051 33.378 32.500 -0.288 0.000 1.099 113 K HN 0.408 nan 8.250 nan 0.000 0.441 114 Y N 0.022 120.213 120.300 -0.182 0.000 2.432 114 Y HA 0.176 4.716 4.550 -0.018 0.000 0.322 114 Y C 1.435 177.329 175.900 -0.011 0.000 1.246 114 Y CA -0.185 57.868 58.100 -0.078 0.000 1.268 114 Y CB 1.192 39.639 38.460 -0.022 0.000 1.276 114 Y HN 0.753 nan 8.280 nan 0.000 0.499 115 A N 1.288 124.235 122.820 0.210 0.000 1.933 115 A HA 0.267 4.577 4.320 -0.017 0.000 0.218 115 A C 0.885 178.619 177.584 0.250 0.000 1.175 115 A CA 1.845 53.981 52.037 0.165 0.000 0.628 115 A CB -0.571 18.505 19.000 0.127 0.000 0.814 115 A HN 0.771 nan 8.150 nan 0.000 0.444 116 A N -1.898 121.118 122.820 0.326 0.000 2.581 116 A HA 0.677 4.986 4.320 -0.017 0.000 0.290 116 A C -0.974 176.878 177.584 0.447 0.000 1.119 116 A CA -0.191 52.109 52.037 0.438 0.000 0.670 116 A CB 0.825 20.131 19.000 0.510 0.000 1.280 116 A HN 0.241 nan 8.150 nan 0.000 0.425 117 E N -0.025 120.451 120.200 0.460 0.000 2.278 117 E HA 0.506 4.845 4.350 -0.017 0.000 0.272 117 E C -2.053 174.637 176.600 0.150 0.000 0.890 117 E CA -0.634 55.934 56.400 0.278 0.000 0.770 117 E CB 1.739 31.557 29.700 0.196 0.000 1.212 117 E HN 0.678 nan 8.360 nan 0.000 0.415 118 L N 4.886 126.123 121.223 0.025 0.000 2.275 118 L HA 0.399 4.729 4.340 -0.017 0.000 0.288 118 L C -1.435 175.339 176.870 -0.160 0.000 1.046 118 L CA -0.088 54.592 54.840 -0.267 0.000 0.805 118 L CB 0.798 42.701 42.059 -0.261 0.000 1.193 118 L HN 0.624 nan 8.230 nan 0.000 0.426 119 H N 5.687 124.623 119.070 -0.224 0.000 2.595 119 H HA 0.457 5.002 4.556 -0.019 0.000 0.313 119 H C -0.946 174.258 175.328 -0.207 0.000 1.023 119 H CA -0.797 55.153 56.048 -0.164 0.000 1.218 119 H CB 1.198 30.880 29.762 -0.132 0.000 1.403 119 H HN 0.496 nan 8.280 nan 0.000 0.477 120 L N 4.617 125.875 121.223 0.059 0.000 2.255 120 L HA 0.275 4.605 4.340 -0.017 0.000 0.289 120 L C -0.427 176.445 176.870 0.004 0.000 1.046 120 L CA -0.710 54.147 54.840 0.028 0.000 0.816 120 L CB 1.106 43.231 42.059 0.110 0.000 1.197 120 L HN 0.373 nan 8.230 nan 0.000 0.427 121 V N 2.877 122.745 119.914 -0.078 0.000 2.439 121 V HA 0.385 4.495 4.120 -0.017 0.000 0.282 121 V C -0.541 175.517 176.094 -0.061 0.000 1.039 121 V CA -0.607 61.713 62.300 0.034 0.000 0.913 121 V CB 1.087 33.011 31.823 0.170 0.000 0.983 121 V HN 0.643 nan 8.190 nan 0.000 0.460 122 H N 3.113 122.277 119.070 0.157 0.000 2.768 122 H HA 0.615 5.162 4.556 -0.014 0.000 0.371 122 H C -0.822 174.727 175.328 0.369 0.000 1.151 122 H CA -0.697 55.465 56.048 0.189 0.000 1.165 122 H CB 1.520 31.338 29.762 0.093 0.000 1.722 122 H HN 0.784 nan 8.280 nan 0.000 0.543 123 W N 1.129 122.662 121.300 0.388 0.000 2.689 123 W HA 0.456 5.105 4.660 -0.017 0.000 0.340 123 W C -0.660 175.894 176.519 0.058 0.000 1.060 123 W CA -0.901 56.600 57.345 0.260 0.000 1.218 123 W CB 0.924 30.527 29.460 0.238 0.000 1.410 123 W HN 0.449 nan 8.180 nan 0.000 0.528 124 N N 2.910 121.604 118.700 -0.010 0.000 2.438 124 N HA 0.002 4.731 4.740 -0.017 0.000 0.267 124 N C 0.582 175.962 175.510 -0.217 0.000 1.222 124 N CA 0.521 53.218 53.050 -0.588 0.000 0.930 124 N CB 0.897 39.130 38.487 -0.422 0.000 1.083 124 N HN 0.535 nan 8.380 nan 0.000 0.476 128 Y N 1.841 122.185 120.300 0.073 0.000 2.466 128 Y HA 0.340 4.879 4.550 -0.017 0.000 0.272 128 Y C 1.875 177.840 175.900 0.107 0.000 1.169 128 Y CA 0.561 58.707 58.100 0.076 0.000 1.285 128 Y CB 0.740 39.224 38.460 0.039 0.000 1.078 128 Y HN 0.437 nan 8.280 nan 0.000 0.523 129 G N 0.672 109.657 108.800 0.307 0.000 2.435 129 G HA2 -0.367 3.583 3.960 -0.017 0.000 0.245 129 G HA3 -0.367 3.583 3.960 -0.017 0.000 0.245 129 G C -0.060 174.921 174.900 0.134 0.000 1.073 129 G CA 0.897 46.147 45.100 0.249 0.000 0.638 129 G HN 0.541 nan 8.290 nan 0.000 0.521 130 D N -2.363 117.941 120.400 -0.159 0.000 2.622 130 D HA 0.540 5.169 4.640 -0.017 0.000 0.255 130 D C 0.481 176.269 176.300 -0.855 0.000 1.246 130 D CA -0.331 53.283 54.000 -0.644 0.000 0.795 130 D CB -0.054 40.573 40.800 -0.288 0.000 1.369 130 D HN 0.198 nan 8.370 nan 0.000 0.425 131 F N 1.128 120.356 119.950 -1.204 0.000 2.102 131 F HA 0.071 4.591 4.527 -0.011 0.000 0.298 131 F C 2.199 177.786 175.800 -0.354 0.000 1.105 131 F CA 2.470 59.976 58.000 -0.823 0.000 1.239 131 F CB -0.421 38.154 39.000 -0.709 0.000 0.991 131 F HN 0.538 nan 8.300 nan 0.000 0.474 132 G N 0.458 109.172 108.800 -0.143 0.000 2.440 132 G HA2 -0.256 3.694 3.960 -0.017 0.000 0.218 132 G HA3 -0.256 3.694 3.960 -0.017 0.000 0.218 132 G C 1.793 176.573 174.900 -0.199 0.000 1.154 132 G CA 0.796 45.827 45.100 -0.115 0.000 0.767 132 G HN 0.186 nan 8.290 nan 0.000 0.552 133 K N 0.815 121.101 120.400 -0.189 0.000 2.062 133 K HA 0.118 4.428 4.320 -0.017 0.000 0.205 133 K C 2.913 179.363 176.600 -0.249 0.000 1.051 133 K CA 1.087 57.282 56.287 -0.154 0.000 0.941 133 K CB -0.797 31.673 32.500 -0.050 0.000 0.719 133 K HN 0.249 nan 8.250 nan 0.000 0.440 134 A N 1.403 124.083 122.820 -0.234 0.000 1.978 134 A HA -0.118 4.192 4.320 -0.017 0.000 0.220 134 A C 1.999 179.363 177.584 -0.367 0.000 1.170 134 A CA 1.707 53.601 52.037 -0.239 0.000 0.636 134 A CB -0.667 18.325 19.000 -0.012 0.000 0.810 134 A HN 0.174 nan 8.150 nan 0.000 0.448 135 V N -2.939 116.712 119.914 -0.437 0.000 3.602 135 V HA 0.065 4.175 4.120 -0.017 0.000 0.289 135 V C 0.969 176.920 176.094 -0.239 0.000 1.265 135 V CA 1.205 63.292 62.300 -0.354 0.000 1.202 135 V CB -0.915 30.659 31.823 -0.415 0.000 1.012 135 V HN 0.610 nan 8.190 nan 0.000 0.431 136 Q N -0.386 119.254 119.800 -0.267 0.000 2.189 136 Q HA 0.310 4.640 4.340 -0.017 0.000 0.223 136 Q C -0.088 175.762 176.000 -0.250 0.000 0.828 136 Q CA -0.071 55.604 55.803 -0.213 0.000 0.967 136 Q CB 0.749 29.376 28.738 -0.185 0.000 1.139 136 Q HN 0.636 nan 8.270 nan 0.000 0.497 137 Q N 0.731 120.327 119.800 -0.340 0.000 2.345 137 Q HA 0.240 4.570 4.340 -0.017 0.000 0.268 137 Q C -2.030 173.875 176.000 -0.158 0.000 1.054 137 Q CA -2.114 53.491 55.803 -0.330 0.000 0.835 137 Q CB 1.467 29.754 28.738 -0.751 0.000 1.339 137 Q HN -0.090 nan 8.270 nan 0.000 0.447 138 P HA -0.096 nan 4.420 nan 0.000 0.230 138 P C -0.028 177.290 177.300 0.030 0.000 1.158 138 P CA 1.068 64.160 63.100 -0.013 0.000 0.769 138 P CB 0.412 32.117 31.700 0.009 0.000 0.807 139 D N -1.685 118.758 120.400 0.071 0.000 2.720 139 D HA 0.143 4.773 4.640 -0.017 0.000 0.285 139 D C 1.529 177.995 176.300 0.278 0.000 1.359 139 D CA -0.519 53.584 54.000 0.172 0.000 0.818 139 D CB -0.846 40.080 40.800 0.210 0.000 1.108 139 D HN -0.022 nan 8.370 nan 0.000 0.474 140 G N 0.389 109.269 108.800 0.132 0.000 2.402 140 G HA2 0.079 4.028 3.960 -0.017 0.000 0.216 140 G HA3 0.079 4.028 3.960 -0.017 0.000 0.216 140 G C 0.649 175.703 174.900 0.257 0.000 1.162 140 G CA 0.401 45.574 45.100 0.122 0.000 0.777 140 G HN 0.291 nan 8.290 nan 0.000 0.539 141 L N -0.324 121.024 121.223 0.209 0.000 2.323 141 L HA 0.748 5.078 4.340 -0.017 0.000 0.265 141 L C -0.567 176.339 176.870 0.060 0.000 1.012 141 L CA -1.125 53.849 54.840 0.223 0.000 0.820 141 L CB 2.419 44.506 42.059 0.046 0.000 1.334 141 L HN 0.089 nan 8.230 nan 0.000 0.427 142 A N 1.752 124.543 122.820 -0.047 0.000 2.375 142 A HA 0.745 5.055 4.320 -0.017 0.000 0.295 142 A C -1.196 176.235 177.584 -0.255 0.000 1.066 142 A CA -0.429 51.364 52.037 -0.407 0.000 0.722 142 A CB 1.611 20.096 19.000 -0.859 0.000 1.206 142 A HN 0.332 nan 8.150 nan 0.000 0.435 143 V N 3.488 123.104 119.914 -0.497 0.000 2.495 143 V HA 0.407 4.517 4.120 -0.017 0.000 0.298 143 V C -0.170 175.745 176.094 -0.300 0.000 1.031 143 V CA -0.519 61.495 62.300 -0.477 0.000 0.871 143 V CB 1.697 32.858 31.823 -1.103 0.000 0.988 143 V HN 0.825 nan 8.190 nan 0.000 0.432 144 L N 4.274 125.467 121.223 -0.050 0.000 2.257 144 L HA 0.704 5.034 4.340 -0.017 0.000 0.290 144 L C 0.586 177.536 176.870 0.134 0.000 1.044 144 L CA -0.048 54.801 54.840 0.016 0.000 0.810 144 L CB 1.038 43.123 42.059 0.044 0.000 1.193 144 L HN 0.832 nan 8.230 nan 0.000 0.425 145 G N 5.849 114.757 108.800 0.180 0.000 2.416 145 G HA2 0.674 4.624 3.960 -0.017 0.000 0.324 145 G HA3 0.674 4.624 3.960 -0.017 0.000 0.324 145 G C -0.965 173.885 174.900 -0.082 0.000 1.194 145 G CA -0.391 44.843 45.100 0.224 0.000 0.922 145 G HN 0.527 nan 8.290 nan 0.000 0.467 146 I N 1.446 121.944 120.570 -0.119 0.000 2.499 146 I HA 0.343 4.503 4.170 -0.017 0.000 0.288 146 I C -0.872 175.150 176.117 -0.158 0.000 1.048 146 I CA -0.659 60.545 61.300 -0.160 0.000 1.062 146 I CB 2.194 40.175 38.000 -0.032 0.000 1.238 146 I HN 0.257 nan 8.210 nan 0.000 0.426 147 F N 5.741 125.658 119.950 -0.055 0.000 2.371 147 F HA 0.457 4.973 4.527 -0.018 0.000 0.329 147 F C -0.081 175.669 175.800 -0.084 0.000 1.107 147 F CA -0.489 57.404 58.000 -0.179 0.000 1.137 147 F CB 0.727 39.255 39.000 -0.786 0.000 1.214 147 F HN 0.128 nan 8.300 nan 0.000 0.536 148 L N 2.807 124.180 121.223 0.249 0.000 2.341 148 L HA 0.471 4.801 4.340 -0.017 0.000 0.278 148 L C -0.448 176.573 176.870 0.252 0.000 1.005 148 L CA -0.673 54.298 54.840 0.218 0.000 0.818 148 L CB 1.718 43.921 42.059 0.239 0.000 1.259 148 L HN 0.605 nan 8.230 nan 0.000 0.418 149 K N 1.863 122.385 120.400 0.205 0.000 2.328 149 K HA 0.823 5.133 4.320 -0.017 0.000 0.246 149 K C -1.239 175.422 176.600 0.102 0.000 0.955 149 K CA -0.968 55.447 56.287 0.212 0.000 0.817 149 K CB 1.982 34.628 32.500 0.244 0.000 1.208 149 K HN 0.147 nan 8.250 nan 0.000 0.432 150 V N 1.557 121.513 119.914 0.070 0.000 2.461 150 V HA 0.521 4.631 4.120 -0.017 0.000 0.275 150 V C 0.582 176.691 176.094 0.025 0.000 1.047 150 V CA 0.624 62.938 62.300 0.023 0.000 0.955 150 V CB 0.296 32.123 31.823 0.007 0.000 0.988 150 V HN 1.119 nan 8.190 nan 0.000 0.471 151 G N 3.489 112.297 108.800 0.014 0.000 3.019 151 G HA2 0.185 4.135 3.960 -0.017 0.000 0.125 151 G HA3 0.185 4.135 3.960 -0.017 0.000 0.125 151 G C -0.307 174.596 174.900 0.006 0.000 1.193 151 G CA -0.107 45.001 45.100 0.014 0.000 1.432 151 G HN 0.566 nan 8.290 nan 0.000 0.687 152 S N 1.018 116.725 115.700 0.012 0.000 2.580 152 S HA 0.627 5.087 4.470 -0.017 0.000 0.274 152 S C 0.624 175.228 174.600 0.007 0.000 1.329 152 S CA 0.210 58.416 58.200 0.009 0.000 1.036 152 S CB 1.358 64.566 63.200 0.013 0.000 0.919 152 S HN 1.222 nan 8.310 nan 0.000 0.515 153 A N 2.071 124.893 122.820 0.004 0.000 2.445 153 A HA 0.370 4.680 4.320 -0.017 0.000 0.242 153 A C 0.225 177.821 177.584 0.021 0.000 1.075 153 A CA -0.129 51.910 52.037 0.004 0.000 0.777 153 A CB 0.001 19.002 19.000 0.002 0.000 1.013 153 A HN 0.586 nan 8.150 nan 0.000 0.493 154 K N 3.240 123.659 120.400 0.032 0.000 2.292 154 K HA 0.434 4.743 4.320 -0.017 0.000 0.270 154 K C -2.144 174.501 176.600 0.074 0.000 1.062 154 K CA -2.272 54.050 56.287 0.058 0.000 0.916 154 K CB 1.037 33.585 32.500 0.080 0.000 1.166 154 K HN 0.295 nan 8.250 nan 0.000 0.458 155 P HA -0.178 nan 4.420 nan 0.000 0.215 155 P C 0.981 178.345 177.300 0.106 0.000 1.163 155 P CA 1.518 64.659 63.100 0.068 0.000 0.894 155 P CB 0.124 31.852 31.700 0.047 0.000 0.791 156 G N -0.910 107.959 108.800 0.115 0.000 2.535 156 G HA2 -0.193 3.757 3.960 -0.017 0.000 0.218 156 G HA3 -0.193 3.757 3.960 -0.017 0.000 0.218 156 G C 1.333 176.429 174.900 0.326 0.000 1.122 156 G CA 0.296 45.489 45.100 0.154 0.000 0.769 156 G HN 0.267 nan 8.290 nan 0.000 0.549 157 L N -0.515 120.882 121.223 0.291 0.000 2.477 157 L HA 0.320 4.650 4.340 -0.017 0.000 0.220 157 L C 2.495 179.531 176.870 0.277 0.000 1.106 157 L CA 0.974 56.019 54.840 0.342 0.000 0.851 157 L CB 0.005 42.213 42.059 0.248 0.000 0.994 157 L HN 0.154 nan 8.230 nan 0.000 0.462 158 Q N 0.428 120.353 119.800 0.209 0.000 2.112 158 Q HA -0.255 4.075 4.340 -0.017 0.000 0.206 158 Q C 2.085 178.196 176.000 0.184 0.000 0.987 158 Q CA 2.036 57.929 55.803 0.149 0.000 0.858 158 Q CB -0.099 28.701 28.738 0.103 0.000 0.905 158 Q HN 0.470 nan 8.270 nan 0.000 0.420 159 K N -0.973 119.595 120.400 0.281 0.000 2.063 159 K HA -0.139 4.171 4.320 -0.017 0.000 0.208 159 K C 1.962 178.767 176.600 0.341 0.000 1.048 159 K CA 1.606 58.090 56.287 0.328 0.000 0.928 159 K CB -0.168 32.615 32.500 0.472 0.000 0.713 159 K HN 0.113 nan 8.250 nan 0.000 0.442 160 V N 0.834 120.920 119.914 0.287 0.000 2.307 160 V HA -0.193 3.917 4.120 -0.017 0.000 0.245 160 V C 2.308 178.334 176.094 -0.115 0.000 1.045 160 V CA 1.332 63.646 62.300 0.023 0.000 1.024 160 V CB -0.378 31.494 31.823 0.081 0.000 0.651 160 V HN 0.057 nan 8.190 nan 0.000 0.449 161 V N 0.431 120.348 119.914 0.004 0.000 2.332 161 V HA -0.286 3.824 4.120 -0.017 0.000 0.248 161 V C 2.271 178.316 176.094 -0.081 0.000 1.055 161 V CA 2.300 64.575 62.300 -0.042 0.000 1.038 161 V CB -0.702 31.135 31.823 0.024 0.000 0.651 161 V HN 0.552 nan 8.190 nan 0.000 0.450 162 D N -0.747 119.642 120.400 -0.019 0.000 2.264 162 D HA -0.090 4.540 4.640 -0.017 0.000 0.208 162 D C 1.806 178.075 176.300 -0.050 0.000 0.966 162 D CA 0.968 54.958 54.000 -0.017 0.000 0.864 162 D CB 0.141 40.958 40.800 0.028 0.000 0.933 162 D HN 0.376 nan 8.370 nan 0.000 0.499 163 V N 0.485 120.345 119.914 -0.090 0.000 3.647 163 V HA 0.052 4.162 4.120 -0.017 0.000 0.279 163 V C 1.945 177.889 176.094 -0.250 0.000 1.314 163 V CA 0.209 62.430 62.300 -0.133 0.000 1.125 163 V CB -0.122 31.638 31.823 -0.105 0.000 0.907 163 V HN 0.119 nan 8.190 nan 0.000 0.434 164 L N -0.404 120.629 121.223 -0.317 0.000 2.131 164 L HA -0.145 4.185 4.340 -0.017 0.000 0.210 164 L C 2.254 178.980 176.870 -0.241 0.000 1.092 164 L CA 1.597 56.202 54.840 -0.391 0.000 0.759 164 L CB -0.672 41.105 42.059 -0.469 0.000 0.903 164 L HN 0.327 nan 8.230 nan 0.000 0.435 165 D N -0.174 120.127 120.400 -0.165 0.000 2.149 165 D HA -0.159 4.470 4.640 -0.017 0.000 0.198 165 D C 2.324 178.561 176.300 -0.104 0.000 0.990 165 D CA 1.357 55.289 54.000 -0.113 0.000 0.839 165 D CB 0.056 40.808 40.800 -0.079 0.000 0.948 165 D HN 0.163 nan 8.370 nan 0.000 0.460 166 S N -0.097 115.536 115.700 -0.111 0.000 2.481 166 S HA -0.012 4.448 4.470 -0.017 0.000 0.231 166 S C 1.593 176.131 174.600 -0.104 0.000 0.996 166 S CA 0.213 58.356 58.200 -0.094 0.000 0.942 166 S CB 0.111 63.259 63.200 -0.087 0.000 0.768 166 S HN 0.444 nan 8.310 nan 0.000 0.520 167 I N -1.655 118.831 120.570 -0.140 0.000 3.176 167 I HA 0.454 4.614 4.170 -0.017 0.000 0.339 167 I C 0.931 176.976 176.117 -0.119 0.000 1.505 167 I CA -0.413 60.807 61.300 -0.133 0.000 0.969 167 I CB 0.339 38.234 38.000 -0.174 0.000 1.636 167 I HN -0.123 nan 8.210 nan 0.000 0.523 168 K N 1.636 121.978 120.400 -0.097 0.000 2.147 168 K HA -0.042 4.268 4.320 -0.017 0.000 0.205 168 K C 0.773 177.346 176.600 -0.045 0.000 1.049 168 K CA 1.802 58.043 56.287 -0.076 0.000 0.936 168 K CB 0.097 32.561 32.500 -0.060 0.000 0.722 168 K HN 0.702 nan 8.250 nan 0.000 0.446 169 T N -1.494 113.039 114.554 -0.034 0.000 2.952 169 T HA 0.228 4.568 4.350 -0.017 0.000 0.286 169 T C -0.527 174.166 174.700 -0.012 0.000 1.024 169 T CA -1.091 61.002 62.100 -0.013 0.000 1.029 169 T CB 1.811 70.675 68.868 -0.008 0.000 1.094 169 T HN 0.057 nan 8.240 nan 0.000 0.515 170 K N 0.040 120.443 120.400 0.006 0.000 2.451 170 K HA 0.342 4.652 4.320 -0.017 0.000 0.280 170 K C 1.320 177.909 176.600 -0.019 0.000 1.020 170 K CA 1.035 57.321 56.287 -0.001 0.000 1.008 170 K CB -0.579 31.930 32.500 0.014 0.000 0.917 170 K HN 1.112 nan 8.250 nan 0.000 0.478 171 G N 3.025 111.804 108.800 -0.034 0.000 2.194 171 G HA2 -0.194 3.756 3.960 -0.017 0.000 0.236 171 G HA3 -0.194 3.756 3.960 -0.017 0.000 0.236 171 G C -0.342 174.533 174.900 -0.041 0.000 0.987 171 G CA -0.153 44.925 45.100 -0.037 0.000 0.635 171 G HN 0.550 nan 8.290 nan 0.000 0.520 172 K N 1.268 121.641 120.400 -0.045 0.000 2.218 172 K HA 0.631 4.940 4.320 -0.017 0.000 0.276 172 K C 0.399 176.960 176.600 -0.066 0.000 1.022 172 K CA 0.487 56.742 56.287 -0.052 0.000 0.946 172 K CB 1.636 34.103 32.500 -0.055 0.000 1.000 172 K HN 0.795 nan 8.250 nan 0.000 0.468 173 S N -0.267 115.393 115.700 -0.066 0.000 2.588 173 S HA 0.847 5.307 4.470 -0.017 0.000 0.275 173 S C -1.242 173.316 174.600 -0.070 0.000 1.130 173 S CA -0.938 57.216 58.200 -0.076 0.000 0.855 173 S CB 2.185 65.346 63.200 -0.065 0.000 1.116 173 S HN 0.620 nan 8.310 nan 0.000 0.472 174 A N 1.211 123.985 122.820 -0.076 0.000 2.515 174 A HA 0.693 5.003 4.320 -0.017 0.000 0.298 174 A C -1.252 176.331 177.584 -0.002 0.000 1.059 174 A CA -0.802 51.209 52.037 -0.044 0.000 0.698 174 A CB 1.006 19.971 19.000 -0.057 0.000 1.289 174 A HN 0.806 nan 8.150 nan 0.000 0.404 175 D N 0.619 121.034 120.400 0.024 0.000 2.458 175 D HA 0.291 4.921 4.640 -0.017 0.000 0.243 175 D C -1.146 175.240 176.300 0.143 0.000 1.146 175 D CA 1.315 55.341 54.000 0.044 0.000 0.877 175 D CB 0.579 41.391 40.800 0.019 0.000 1.176 175 D HN 0.343 nan 8.370 nan 0.000 0.461 176 F N 2.044 121.936 119.950 -0.096 0.000 2.766 176 F HA 0.073 4.597 4.527 -0.004 0.000 0.355 176 F C -0.017 175.730 175.800 -0.088 0.000 1.434 176 F CA -0.566 57.373 58.000 -0.102 0.000 1.139 176 F CB 0.348 39.250 39.000 -0.164 0.000 1.816 176 F HN 0.083 nan 8.300 nan 0.000 0.600 177 T N -1.364 113.083 114.554 -0.179 0.000 2.874 177 T HA 0.321 4.661 4.350 -0.017 0.000 0.281 177 T C 0.442 175.015 174.700 -0.212 0.000 0.994 177 T CA -0.141 61.861 62.100 -0.163 0.000 1.015 177 T CB 0.999 69.818 68.868 -0.081 0.000 1.028 177 T HN 0.496 nan 8.240 nan 0.000 0.523 178 N N -1.154 117.477 118.700 -0.115 0.000 2.735 178 N HA -0.181 4.549 4.740 -0.017 0.000 0.248 178 N C -1.164 174.305 175.510 -0.069 0.000 1.083 178 N CA 0.455 53.460 53.050 -0.075 0.000 0.703 178 N CB -1.782 36.663 38.487 -0.070 0.000 1.005 178 N HN 0.638 nan 8.380 nan 0.000 0.550 179 F N 1.382 121.212 119.950 -0.200 0.000 2.404 179 F HA 0.380 4.902 4.527 -0.008 0.000 0.354 179 F C -0.021 175.849 175.800 0.116 0.000 1.122 179 F CA -1.209 56.721 58.000 -0.117 0.000 1.080 179 F CB 0.877 39.773 39.000 -0.173 0.000 1.131 179 F HN -0.032 nan 8.300 nan 0.000 0.471 180 D N 8.778 128.794 120.400 -0.640 0.000 2.373 180 D HA 0.298 4.927 4.640 -0.017 0.000 0.227 180 D C -1.782 174.234 176.300 -0.473 0.000 1.091 180 D CA -2.589 51.212 54.000 -0.332 0.000 0.840 180 D CB 1.774 42.444 40.800 -0.217 0.000 1.060 180 D HN 0.277 nan 8.370 nan 0.000 0.502 181 P HA -0.083 nan 4.420 nan 0.000 0.225 181 P C 1.047 178.394 177.300 0.079 0.000 1.148 181 P CA 0.511 63.663 63.100 0.088 0.000 0.779 181 P CB 0.357 32.065 31.700 0.013 0.000 0.780 182 R N -0.227 120.327 120.500 0.089 0.000 2.200 182 R HA -0.033 4.297 4.340 -0.017 0.000 0.234 182 R C 2.459 178.775 176.300 0.027 0.000 1.127 182 R CA 1.317 57.474 56.100 0.094 0.000 0.989 182 R CB -1.086 29.252 30.300 0.064 0.000 0.869 182 R HN 0.251 nan 8.270 nan 0.000 0.459 183 G N 0.364 109.149 108.800 -0.026 0.000 2.679 183 G HA2 -0.113 3.837 3.960 -0.017 0.000 0.212 183 G HA3 -0.113 3.837 3.960 -0.017 0.000 0.212 183 G C 1.164 176.099 174.900 0.059 0.000 1.137 183 G CA 0.138 45.237 45.100 -0.002 0.000 0.787 183 G HN 0.183 nan 8.290 nan 0.000 0.534 184 L N 0.206 121.472 121.223 0.072 0.000 2.640 184 L HA 0.381 4.711 4.340 -0.017 0.000 0.230 184 L C 0.282 177.187 176.870 0.059 0.000 1.123 184 L CA -0.206 54.687 54.840 0.088 0.000 0.900 184 L CB 0.109 42.198 42.059 0.050 0.000 1.146 184 L HN 0.067 nan 8.230 nan 0.000 0.484 185 L N 1.352 122.603 121.223 0.045 0.000 2.334 185 L HA 0.399 4.729 4.340 -0.017 0.000 0.277 185 L C -1.893 174.986 176.870 0.016 0.000 1.075 185 L CA -1.865 52.990 54.840 0.024 0.000 0.804 185 L CB 0.512 42.577 42.059 0.010 0.000 1.174 185 L HN -0.142 nan 8.230 nan 0.000 0.438 186 P HA 0.079 nan 4.420 nan 0.000 0.279 186 P C 0.254 177.545 177.300 -0.015 0.000 1.282 186 P CA -0.468 62.633 63.100 0.001 0.000 0.788 186 P CB 1.066 32.763 31.700 -0.004 0.000 1.139 187 E N -0.077 120.112 120.200 -0.019 0.000 2.031 187 E HA -0.094 4.246 4.350 -0.017 0.000 0.193 187 E C 0.561 177.136 176.600 -0.042 0.000 0.994 187 E CA 0.788 57.171 56.400 -0.027 0.000 0.800 187 E CB -0.140 29.544 29.700 -0.027 0.000 0.752 187 E HN 0.383 nan 8.360 nan 0.000 0.447 188 S N -0.532 115.134 115.700 -0.057 0.000 2.554 188 S HA 0.248 4.708 4.470 -0.017 0.000 0.278 188 S C 0.397 174.954 174.600 -0.071 0.000 1.242 188 S CA -0.629 57.525 58.200 -0.077 0.000 1.051 188 S CB 0.918 64.046 63.200 -0.120 0.000 0.986 188 S HN 0.313 nan 8.310 nan 0.000 0.502 189 L N 2.892 124.083 121.223 -0.054 0.000 2.872 189 L HA 0.316 4.646 4.340 -0.017 0.000 0.245 189 L C -0.245 176.658 176.870 0.056 0.000 1.211 189 L CA -0.342 54.491 54.840 -0.012 0.000 1.013 189 L CB -0.032 42.020 42.059 -0.012 0.000 1.326 189 L HN 0.528 nan 8.230 nan 0.000 0.525 190 D N 1.237 121.591 120.400 -0.077 0.000 2.443 190 D HA 0.213 4.843 4.640 -0.017 0.000 0.239 190 D C -0.394 175.853 176.300 -0.089 0.000 1.136 190 D CA 0.755 54.655 54.000 -0.165 0.000 0.879 190 D CB 0.669 41.140 40.800 -0.548 0.000 1.195 190 D HN 0.139 nan 8.370 nan 0.000 0.443 191 Y N -1.502 118.763 120.300 -0.057 0.000 2.670 191 Y HA 0.623 5.163 4.550 -0.016 0.000 0.334 191 Y C -1.479 174.424 175.900 0.005 0.000 1.185 191 Y CA -1.463 56.605 58.100 -0.052 0.000 1.053 191 Y CB 1.014 39.477 38.460 0.005 0.000 1.298 191 Y HN 0.236 nan 8.280 nan 0.000 0.459 192 W N 0.783 122.341 121.300 0.429 0.000 2.627 192 W HA 0.637 5.287 4.660 -0.018 0.000 0.339 192 W C -0.721 176.039 176.519 0.401 0.000 1.058 192 W CA -0.737 56.789 57.345 0.302 0.000 1.223 192 W CB 2.245 31.849 29.460 0.240 0.000 1.389 192 W HN 0.726 nan 8.180 nan 0.000 0.541 193 T N 2.217 117.115 114.554 0.573 0.000 2.916 193 T HA 0.655 4.995 4.350 -0.017 0.000 0.305 193 T C -1.787 173.168 174.700 0.425 0.000 1.119 193 T CA -0.238 62.125 62.100 0.439 0.000 1.008 193 T CB 1.454 70.543 68.868 0.368 0.000 1.129 193 T HN 0.347 nan 8.240 nan 0.000 0.480 194 Y N 1.750 122.185 120.300 0.224 0.000 2.641 194 Y HA 0.726 5.265 4.550 -0.018 0.000 0.333 194 Y C -3.312 172.721 175.900 0.222 0.000 1.174 194 Y CA -2.394 55.816 58.100 0.183 0.000 1.057 194 Y CB 0.699 39.250 38.460 0.151 0.000 1.322 194 Y HN 0.423 nan 8.280 nan 0.000 0.457 195 P HA 0.487 nan 4.420 nan 0.000 0.287 195 P C -0.414 176.980 177.300 0.156 0.000 1.294 195 P CA 0.488 63.632 63.100 0.072 0.000 0.776 195 P CB 1.734 33.507 31.700 0.122 0.000 0.889 196 G N 1.982 110.851 108.800 0.116 0.000 3.107 196 G HA2 0.678 4.627 3.960 -0.017 0.000 0.233 196 G HA3 0.678 4.627 3.960 -0.017 0.000 0.233 196 G C -0.904 174.156 174.900 0.267 0.000 1.168 196 G CA -0.392 44.896 45.100 0.314 0.000 0.801 196 G HN 0.646 nan 8.290 nan 0.000 0.605 197 S N -1.567 114.369 115.700 0.393 0.000 2.720 197 S HA 0.700 5.160 4.470 -0.017 0.000 0.287 197 S C -0.649 174.164 174.600 0.355 0.000 1.168 197 S CA -0.760 57.600 58.200 0.266 0.000 0.832 197 S CB 1.015 64.325 63.200 0.185 0.000 1.166 197 S HN 0.589 nan 8.310 nan 0.000 0.493 198 L N 1.542 122.879 121.223 0.191 0.000 2.461 198 L HA 0.275 4.605 4.340 -0.017 0.000 0.272 198 L C 1.760 178.759 176.870 0.216 0.000 1.197 198 L CA 0.116 55.073 54.840 0.195 0.000 0.836 198 L CB 0.847 42.951 42.059 0.075 0.000 1.105 198 L HN 1.105 nan 8.230 nan 0.000 0.477 199 T N -3.375 111.351 114.554 0.286 0.000 3.107 199 T HA 0.067 4.406 4.350 -0.017 0.000 0.249 199 T C 0.522 175.349 174.700 0.212 0.000 1.096 199 T CA 0.120 62.381 62.100 0.268 0.000 1.012 199 T CB -0.294 68.745 68.868 0.285 0.000 0.977 199 T HN 0.728 nan 8.240 nan 0.000 0.527 200 T N -1.015 113.511 114.554 -0.047 0.000 2.916 200 T HA 0.642 4.982 4.350 -0.017 0.000 0.292 200 T C -3.414 170.721 174.700 -0.942 0.000 1.055 200 T CA -2.465 59.273 62.100 -0.603 0.000 1.009 200 T CB 1.712 70.314 68.868 -0.443 0.000 1.118 200 T HN -0.228 nan 8.240 nan 0.000 0.497 201 P HA 0.254 nan 4.420 nan 0.000 0.265 201 P C 0.257 176.927 177.300 -1.051 0.000 1.193 201 P CA -0.178 61.847 63.100 -1.792 0.000 0.765 201 P CB 0.260 30.238 31.700 -2.870 0.000 0.823 202 A N 3.976 126.391 122.820 -0.676 0.000 2.276 202 A HA 0.071 4.381 4.320 -0.017 0.000 0.212 202 A C 0.927 178.280 177.584 -0.385 0.000 1.230 202 A CA 0.005 51.671 52.037 -0.618 0.000 0.844 202 A CB -1.152 17.745 19.000 -0.172 0.000 0.860 202 A HN 0.686 nan 8.150 nan 0.000 0.486 203 L N -1.340 119.663 121.223 -0.365 0.000 3.737 203 L HA -0.213 4.117 4.340 -0.017 0.000 0.418 203 L C -0.253 176.593 176.870 -0.039 0.000 1.216 203 L CA -0.223 54.528 54.840 -0.149 0.000 0.915 203 L CB -1.916 40.076 42.059 -0.111 0.000 1.834 203 L HN 0.401 nan 8.230 nan 0.000 0.943 204 L N 0.790 121.984 121.223 -0.049 0.000 2.490 204 L HA 0.002 4.332 4.340 -0.017 0.000 0.274 204 L C 1.267 178.146 176.870 0.014 0.000 1.201 204 L CA 0.447 55.276 54.840 -0.018 0.000 0.869 204 L CB 0.172 42.203 42.059 -0.045 0.000 1.123 204 L HN 0.190 nan 8.230 nan 0.000 0.484 205 E N 2.885 123.096 120.200 0.020 0.000 2.028 205 E HA 0.122 4.461 4.350 -0.017 0.000 0.275 205 E C -0.161 176.447 176.600 0.015 0.000 1.171 205 E CA -0.240 56.185 56.400 0.042 0.000 1.186 205 E CB 0.123 29.855 29.700 0.052 0.000 1.256 205 E HN 0.654 nan 8.360 nan 0.000 0.474 206 C N 0.563 119.861 119.300 -0.004 0.000 3.657 206 C HA 0.216 4.666 4.460 -0.017 0.000 0.291 206 C C 0.592 175.560 174.990 -0.035 0.000 1.572 206 C CA -0.546 58.453 59.018 -0.031 0.000 1.818 206 C CB -0.366 27.328 27.740 -0.078 0.000 2.903 206 C HN 0.250 nan 8.230 nan 0.000 0.632 207 V N 1.827 121.705 119.914 -0.060 0.000 2.427 207 V HA 0.407 4.517 4.120 -0.017 0.000 0.286 207 V C 0.172 176.138 176.094 -0.213 0.000 1.034 207 V CA 0.394 62.577 62.300 -0.195 0.000 0.893 207 V CB 1.611 33.207 31.823 -0.379 0.000 0.982 207 V HN 0.348 nan 8.190 nan 0.000 0.452 208 T N 4.611 119.003 114.554 -0.270 0.000 2.738 208 T HA 0.316 4.656 4.350 -0.017 0.000 0.298 208 T C -0.598 173.876 174.700 -0.376 0.000 0.962 208 T CA -0.037 61.916 62.100 -0.244 0.000 0.972 208 T CB 0.113 68.852 68.868 -0.215 0.000 0.928 208 T HN 0.571 nan 8.240 nan 0.000 0.474 209 W N 3.651 124.733 121.300 -0.364 0.000 2.351 209 W HA 0.584 5.232 4.660 -0.021 0.000 0.311 209 W C -0.070 176.325 176.519 -0.207 0.000 1.168 209 W CA -0.776 56.363 57.345 -0.344 0.000 1.200 209 W CB 0.604 29.723 29.460 -0.569 0.000 1.221 209 W HN 0.453 nan 8.180 nan 0.000 0.519 210 I N 4.636 125.252 120.570 0.076 0.000 2.466 210 I HA 0.203 4.363 4.170 -0.017 0.000 0.279 210 I C -0.776 175.418 176.117 0.129 0.000 1.033 210 I CA -0.840 60.472 61.300 0.019 0.000 1.123 210 I CB 0.849 38.688 38.000 -0.267 0.000 1.237 210 I HN -0.076 nan 8.210 nan 0.000 0.460 211 V N 6.773 126.836 119.914 0.248 0.000 2.370 211 V HA 0.312 4.422 4.120 -0.017 0.000 0.279 211 V C 0.156 176.407 176.094 0.260 0.000 1.029 211 V CA -0.692 61.714 62.300 0.177 0.000 0.870 211 V CB 1.514 33.402 31.823 0.109 0.000 0.984 211 V HN 0.372 nan 8.190 nan 0.000 0.451 212 L N 4.915 126.196 121.223 0.097 0.000 2.416 212 L HA 0.242 4.572 4.340 -0.017 0.000 0.272 212 L C 1.598 178.529 176.870 0.102 0.000 1.161 212 L CA 0.563 55.438 54.840 0.058 0.000 0.845 212 L CB 0.346 42.402 42.059 -0.005 0.000 1.119 212 L HN 0.685 nan 8.230 nan 0.000 0.464 213 K N 2.334 122.662 120.400 -0.120 0.000 2.057 213 K HA -0.091 4.218 4.320 -0.017 0.000 0.206 213 K C 0.415 177.028 176.600 0.020 0.000 1.050 213 K CA 0.942 57.084 56.287 -0.242 0.000 0.935 213 K CB 0.206 32.214 32.500 -0.820 0.000 0.715 213 K HN 0.681 nan 8.250 nan 0.000 0.439 214 E N 2.072 122.241 120.200 -0.052 0.000 2.152 214 E HA 0.170 4.510 4.350 -0.017 0.000 0.285 214 E C -2.434 174.189 176.600 0.040 0.000 1.043 214 E CA -2.620 53.774 56.400 -0.010 0.000 0.839 214 E CB 1.147 30.812 29.700 -0.058 0.000 1.069 214 E HN 0.114 nan 8.360 nan 0.000 0.399 215 P HA 0.155 nan 4.420 nan 0.000 0.276 215 P C -0.519 176.813 177.300 0.055 0.000 1.244 215 P CA -0.202 62.920 63.100 0.036 0.000 0.801 215 P CB 0.533 32.218 31.700 -0.026 0.000 1.006 216 I N -1.782 118.830 120.570 0.071 0.000 2.577 216 I HA 0.646 4.806 4.170 -0.017 0.000 0.305 216 I C -0.203 175.965 176.117 0.086 0.000 0.986 216 I CA -0.830 60.516 61.300 0.076 0.000 1.189 216 I CB 1.924 39.976 38.000 0.087 0.000 1.355 216 I HN 0.219 nan 8.210 nan 0.000 0.476 217 S N 4.697 120.438 115.700 0.069 0.000 2.525 217 S HA 0.815 5.275 4.470 -0.017 0.000 0.290 217 S C -0.258 174.368 174.600 0.043 0.000 1.152 217 S CA -0.566 57.670 58.200 0.060 0.000 1.072 217 S CB 1.663 64.893 63.200 0.050 0.000 1.027 217 S HN 0.994 nan 8.310 nan 0.000 0.500 218 V N -0.521 119.404 119.914 0.019 0.000 3.040 218 V HA 0.905 5.015 4.120 -0.017 0.000 0.312 218 V C 0.021 176.089 176.094 -0.043 0.000 1.115 218 V CA -0.732 61.554 62.300 -0.024 0.000 0.998 218 V CB 1.345 33.117 31.823 -0.085 0.000 1.042 218 V HN 1.183 nan 8.190 nan 0.000 0.433 219 S N 1.267 116.932 115.700 -0.059 0.000 2.652 219 S HA 0.346 4.806 4.470 -0.017 0.000 0.270 219 S C 1.247 175.796 174.600 -0.086 0.000 1.243 219 S CA 0.427 58.595 58.200 -0.054 0.000 0.999 219 S CB 1.288 64.465 63.200 -0.040 0.000 0.973 219 S HN 1.261 nan 8.310 nan 0.000 0.544 220 S N 0.977 116.640 115.700 -0.062 0.000 2.382 220 S HA -0.132 4.328 4.470 -0.017 0.000 0.228 220 S C 1.920 176.468 174.600 -0.087 0.000 1.027 220 S CA 1.546 59.706 58.200 -0.066 0.000 0.991 220 S CB -0.763 62.415 63.200 -0.036 0.000 0.823 220 S HN 0.824 nan 8.310 nan 0.000 0.469 221 E N 1.310 121.466 120.200 -0.074 0.000 2.085 221 E HA -0.206 4.133 4.350 -0.017 0.000 0.194 221 E C 2.031 178.562 176.600 -0.114 0.000 0.994 221 E CA 1.123 57.479 56.400 -0.074 0.000 0.801 221 E CB -0.822 28.848 29.700 -0.051 0.000 0.743 221 E HN 0.655 nan 8.360 nan 0.000 0.453 222 Q N 0.546 120.258 119.800 -0.147 0.000 2.020 222 Q HA -0.070 4.260 4.340 -0.017 0.000 0.202 222 Q C 2.449 178.184 176.000 -0.442 0.000 0.982 222 Q CA 1.599 57.266 55.803 -0.226 0.000 0.838 222 Q CB -0.226 28.389 28.738 -0.204 0.000 0.899 222 Q HN 0.230 nan 8.270 nan 0.000 0.423 223 V N 0.880 120.500 119.914 -0.490 0.000 2.515 223 V HA -0.192 3.918 4.120 -0.017 0.000 0.250 223 V C 1.981 177.854 176.094 -0.368 0.000 1.058 223 V CA 1.131 63.020 62.300 -0.684 0.000 1.064 223 V CB -0.321 31.237 31.823 -0.442 0.000 0.675 223 V HN 0.355 nan 8.190 nan 0.000 0.461 224 L N -0.190 120.913 121.223 -0.201 0.000 2.043 224 L HA -0.269 4.061 4.340 -0.017 0.000 0.212 224 L C 2.709 179.531 176.870 -0.080 0.000 1.075 224 L CA 2.340 57.122 54.840 -0.096 0.000 0.752 224 L CB -0.583 41.437 42.059 -0.065 0.000 0.891 224 L HN 0.329 nan 8.230 nan 0.000 0.432 225 K N -0.984 119.356 120.400 -0.099 0.000 2.148 225 K HA -0.144 4.166 4.320 -0.017 0.000 0.204 225 K C 2.039 178.611 176.600 -0.047 0.000 1.050 225 K CA 1.074 57.322 56.287 -0.065 0.000 0.942 225 K CB -0.154 32.308 32.500 -0.063 0.000 0.724 225 K HN 0.080 nan 8.250 nan 0.000 0.446 226 F N 1.593 121.281 119.950 -0.436 0.000 2.126 226 F HA -0.121 4.404 4.527 -0.004 0.000 0.299 226 F C 2.002 177.521 175.800 -0.469 0.000 1.096 226 F CA 1.175 58.721 58.000 -0.757 0.000 1.255 226 F CB -0.566 37.615 39.000 -1.364 0.000 0.997 226 F HN -0.059 nan 8.300 nan 0.000 0.479 227 R N 0.136 120.625 120.500 -0.018 0.000 2.328 227 R HA -0.094 4.236 4.340 -0.017 0.000 0.207 227 R C 1.543 177.903 176.300 0.100 0.000 1.056 227 R CA 0.638 56.839 56.100 0.169 0.000 1.016 227 R CB -0.246 30.148 30.300 0.157 0.000 0.872 227 R HN 0.288 nan 8.270 nan 0.000 0.471 228 K N -0.122 120.292 120.400 0.024 0.000 2.404 228 K HA 0.077 4.387 4.320 -0.017 0.000 0.194 228 K C 0.018 176.608 176.600 -0.017 0.000 1.023 228 K CA -0.148 56.138 56.287 -0.002 0.000 1.094 228 K CB 0.332 32.815 32.500 -0.027 0.000 0.841 228 K HN -0.068 nan 8.250 nan 0.000 0.523 229 L N 1.481 122.701 121.223 -0.004 0.000 2.472 229 L HA 0.080 4.410 4.340 -0.017 0.000 0.260 229 L C -0.010 176.839 176.870 -0.035 0.000 1.209 229 L CA 0.457 55.290 54.840 -0.013 0.000 0.817 229 L CB 0.309 42.397 42.059 0.048 0.000 1.106 229 L HN 0.098 nan 8.230 nan 0.000 0.479 230 N N 0.624 119.299 118.700 -0.042 0.000 2.269 230 N HA 0.266 4.996 4.740 -0.017 0.000 0.304 230 N C 0.019 175.521 175.510 -0.013 0.000 1.072 230 N CA -0.625 52.398 53.050 -0.045 0.000 0.802 230 N CB 1.509 39.998 38.487 0.004 0.000 1.348 230 N HN 0.325 nan 8.380 nan 0.000 0.484 231 F N 0.545 120.529 119.950 0.056 0.000 2.293 231 F HA -0.022 4.472 4.527 -0.055 0.000 0.297 231 F C 1.675 177.478 175.800 0.005 0.000 1.089 231 F CA 0.260 58.280 58.000 0.033 0.000 1.377 231 F CB -0.246 38.776 39.000 0.037 0.000 1.051 231 F HN 0.500 nan 8.300 nan 0.000 0.511 232 N N 0.706 119.525 118.700 0.198 0.000 2.354 232 N HA 0.175 4.905 4.740 -0.017 0.000 0.246 232 N C 0.430 175.975 175.510 0.058 0.000 1.285 232 N CA 0.263 53.376 53.050 0.106 0.000 0.925 232 N CB 0.693 39.232 38.487 0.087 0.000 1.174 232 N HN 0.097 nan 8.380 nan 0.000 0.478 233 G N -0.858 107.963 108.800 0.035 0.000 2.477 233 G HA2 0.145 4.095 3.960 -0.017 0.000 0.304 233 G HA3 0.145 4.095 3.960 -0.017 0.000 0.304 233 G C -0.441 174.466 174.900 0.011 0.000 1.175 233 G CA -0.590 44.519 45.100 0.015 0.000 0.907 233 G HN 0.750 nan 8.290 nan 0.000 0.509 234 E N -0.425 119.776 120.200 0.002 0.000 2.414 234 E HA 0.338 4.678 4.350 -0.017 0.000 0.263 234 E C 1.311 177.912 176.600 0.002 0.000 1.000 234 E CA 0.877 57.277 56.400 -0.001 0.000 0.914 234 E CB 0.132 29.828 29.700 -0.007 0.000 0.948 234 E HN 1.071 nan 8.360 nan 0.000 0.444 235 G N 3.453 112.255 108.800 0.003 0.000 2.176 235 G HA2 -0.272 3.677 3.960 -0.017 0.000 0.253 235 G HA3 -0.272 3.677 3.960 -0.017 0.000 0.253 235 G C -0.158 174.747 174.900 0.007 0.000 0.979 235 G CA 0.427 45.529 45.100 0.004 0.000 0.641 235 G HN 0.588 nan 8.290 nan 0.000 0.530 236 E N 0.585 120.792 120.200 0.012 0.000 2.235 236 E HA 0.508 4.848 4.350 -0.017 0.000 0.265 236 E C -2.524 174.090 176.600 0.024 0.000 0.940 236 E CA -2.296 54.114 56.400 0.017 0.000 0.819 236 E CB 1.278 30.990 29.700 0.021 0.000 1.206 236 E HN 0.061 nan 8.360 nan 0.000 0.409 237 P HA -0.116 nan 4.420 nan 0.000 0.263 237 P C -0.821 176.506 177.300 0.046 0.000 1.175 237 P CA 0.470 63.590 63.100 0.033 0.000 0.761 237 P CB 0.353 32.073 31.700 0.033 0.000 0.794 238 E N 2.283 122.510 120.200 0.044 0.000 2.257 238 E HA 0.058 4.398 4.350 -0.017 0.000 0.278 238 E C -0.393 176.251 176.600 0.073 0.000 1.049 238 E CA -0.243 56.188 56.400 0.052 0.000 0.876 238 E CB 0.329 30.050 29.700 0.036 0.000 1.035 238 E HN 0.338 nan 8.360 nan 0.000 0.419 239 E N 5.690 125.951 120.200 0.101 0.000 2.186 239 E HA 0.188 4.528 4.350 -0.017 0.000 0.255 239 E C -0.817 175.844 176.600 0.101 0.000 0.881 239 E CA -0.597 55.901 56.400 0.163 0.000 0.752 239 E CB 0.702 30.568 29.700 0.275 0.000 1.176 239 E HN 0.563 nan 8.360 nan 0.000 0.421 240 L N 4.267 125.520 121.223 0.049 0.000 2.490 240 L HA 0.098 4.428 4.340 -0.017 0.000 0.274 240 L C 0.880 177.562 176.870 -0.314 0.000 1.201 240 L CA 0.440 55.249 54.840 -0.052 0.000 0.869 240 L CB 0.369 42.442 42.059 0.024 0.000 1.123 240 L HN 0.600 nan 8.230 nan 0.000 0.484 241 M N 6.171 125.483 119.600 -0.480 0.000 2.557 241 M HA 0.337 4.807 4.480 -0.017 0.000 0.328 241 M C -0.786 175.333 176.300 -0.302 0.000 1.423 241 M CA -0.353 54.328 55.300 -1.030 0.000 1.418 241 M CB -0.103 32.159 32.600 -0.562 0.000 1.381 241 M HN 0.458 nan 8.290 nan 0.000 0.467 242 V N 0.887 120.634 119.914 -0.279 0.000 3.078 242 V HA 0.574 4.684 4.120 -0.017 0.000 0.311 242 V C -0.425 175.642 176.094 -0.044 0.000 1.138 242 V CA -0.955 61.332 62.300 -0.022 0.000 1.007 242 V CB 1.920 33.840 31.823 0.160 0.000 1.045 242 V HN 0.738 nan 8.190 nan 0.000 0.432 243 D N 2.373 122.767 120.400 -0.011 0.000 2.697 243 D HA -0.153 4.477 4.640 -0.017 0.000 0.238 243 D C 0.156 176.215 176.300 -0.403 0.000 1.152 243 D CA 1.373 55.361 54.000 -0.021 0.000 0.666 243 D CB -0.909 39.876 40.800 -0.025 0.000 1.037 243 D HN 1.062 nan 8.370 nan 0.000 0.423 244 N N 0.284 118.699 118.700 -0.476 0.000 2.920 244 N HA 0.087 4.817 4.740 -0.017 0.000 0.310 244 N C -0.095 175.154 175.510 -0.436 0.000 1.384 244 N CA -0.668 51.701 53.050 -1.136 0.000 1.083 244 N CB -0.335 37.682 38.487 -0.783 0.000 1.389 244 N HN 0.457 nan 8.380 nan 0.000 0.521 245 W N -0.464 120.741 121.300 -0.158 0.000 2.781 245 W HA 0.561 5.210 4.660 -0.017 0.000 0.345 245 W C -0.624 176.074 176.519 0.299 0.000 1.085 245 W CA -1.066 56.386 57.345 0.178 0.000 1.198 245 W CB 0.873 30.398 29.460 0.110 0.000 1.423 245 W HN -0.136 nan 8.180 nan 0.000 0.532 246 R N 3.455 124.268 120.500 0.522 0.000 2.312 246 R HA 0.404 4.734 4.340 -0.017 0.000 0.311 246 R C -2.192 174.305 176.300 0.328 0.000 1.004 246 R CA -1.644 54.627 56.100 0.284 0.000 0.902 246 R CB 1.408 31.862 30.300 0.257 0.000 1.073 246 R HN 0.127 nan 8.270 nan 0.000 0.457 247 P HA 0.022 nan 4.420 nan 0.000 0.270 247 P C -0.892 176.462 177.300 0.091 0.000 1.223 247 P CA -0.181 63.069 63.100 0.250 0.000 0.785 247 P CB 0.566 32.351 31.700 0.142 0.000 0.923 248 A N 2.495 125.345 122.820 0.050 0.000 2.483 248 A HA 0.175 4.484 4.320 -0.017 0.000 0.238 248 A C 0.348 177.913 177.584 -0.033 0.000 1.070 248 A CA 0.181 52.200 52.037 -0.030 0.000 0.770 248 A CB -0.312 18.659 19.000 -0.048 0.000 1.008 248 A HN 0.470 nan 8.150 nan 0.000 0.497 249 Q N 0.495 120.264 119.800 -0.052 0.000 2.351 249 Q HA 0.485 4.815 4.340 -0.017 0.000 0.273 249 Q C -2.591 173.380 176.000 -0.047 0.000 1.077 249 Q CA -2.108 53.672 55.803 -0.037 0.000 0.843 249 Q CB 0.698 29.429 28.738 -0.011 0.000 1.367 249 Q HN 0.488 nan 8.270 nan 0.000 0.449 250 P HA -0.018 nan 4.420 nan 0.000 0.264 250 P C 0.548 177.827 177.300 -0.034 0.000 1.193 250 P CA -0.070 63.009 63.100 -0.035 0.000 0.763 250 P CB 0.446 32.131 31.700 -0.025 0.000 0.810 251 L N 3.803 124.995 121.223 -0.052 0.000 2.141 251 L HA -0.053 4.277 4.340 -0.017 0.000 0.209 251 L C 0.686 177.547 176.870 -0.015 0.000 1.094 251 L CA 1.241 56.046 54.840 -0.059 0.000 0.763 251 L CB -0.895 41.110 42.059 -0.089 0.000 0.908 251 L HN 0.373 nan 8.230 nan 0.000 0.437 252 K N 1.679 122.073 120.400 -0.010 0.000 3.490 252 K HA -0.332 3.978 4.320 -0.017 0.000 0.273 252 K C 0.658 177.267 176.600 0.015 0.000 0.916 252 K CA 0.721 57.011 56.287 0.005 0.000 0.718 252 K CB -2.022 30.487 32.500 0.015 0.000 1.477 252 K HN 0.921 nan 8.250 nan 0.000 0.452 253 N N -2.737 115.969 118.700 0.009 0.000 2.928 253 N HA -0.254 4.476 4.740 -0.017 0.000 0.186 253 N C -0.230 175.296 175.510 0.026 0.000 1.280 253 N CA 0.874 53.934 53.050 0.017 0.000 1.285 253 N CB -0.844 37.656 38.487 0.022 0.000 0.961 253 N HN 0.361 nan 8.380 nan 0.000 0.549 254 R N 1.720 122.242 120.500 0.038 0.000 2.802 254 R HA 0.028 4.358 4.340 -0.017 0.000 0.264 254 R C 0.102 176.428 176.300 0.042 0.000 0.996 254 R CA 0.863 57.000 56.100 0.062 0.000 1.123 254 R CB 0.151 30.510 30.300 0.099 0.000 0.996 254 R HN 0.428 nan 8.270 nan 0.000 0.444 255 Q N 1.804 121.645 119.800 0.067 0.000 2.340 255 Q HA 0.359 4.689 4.340 -0.017 0.000 0.268 255 Q C -1.170 174.884 176.000 0.091 0.000 1.031 255 Q CA -0.598 55.237 55.803 0.054 0.000 0.804 255 Q CB 1.452 30.220 28.738 0.049 0.000 1.286 255 Q HN 0.498 nan 8.270 nan 0.000 0.448 256 I N 3.753 124.361 120.570 0.062 0.000 2.315 256 I HA 0.331 4.491 4.170 -0.017 0.000 0.291 256 I C -0.291 175.903 176.117 0.128 0.000 1.006 256 I CA -0.449 60.920 61.300 0.115 0.000 1.265 256 I CB 1.265 39.269 38.000 0.005 0.000 1.387 256 I HN 0.396 nan 8.210 nan 0.000 0.475 257 K N 4.829 125.329 120.400 0.167 0.000 2.156 257 K HA 0.796 5.106 4.320 -0.017 0.000 0.254 257 K C -0.661 176.004 176.600 0.109 0.000 0.950 257 K CA -0.637 55.704 56.287 0.089 0.000 0.849 257 K CB 2.244 34.770 32.500 0.044 0.000 1.100 257 K HN 0.669 nan 8.250 nan 0.000 0.434 258 A N 0.581 123.360 122.820 -0.068 0.000 2.340 258 A HA 0.320 4.630 4.320 -0.017 0.000 0.331 258 A C 0.609 177.943 177.584 -0.415 0.000 1.140 258 A CA -0.628 51.210 52.037 -0.331 0.000 0.801 258 A CB 1.134 19.754 19.000 -0.633 0.000 1.234 258 A HN 0.774 nan 8.150 nan 0.000 0.469 259 S N 0.499 115.878 115.700 -0.535 0.000 2.558 259 S HA 0.298 4.758 4.470 -0.017 0.000 0.217 259 S C 0.282 174.893 174.600 0.018 0.000 0.975 259 S CA 0.494 58.434 58.200 -0.434 0.000 0.912 259 S CB -0.702 61.925 63.200 -0.955 0.000 0.776 259 S HN 1.146 nan 8.310 nan 0.000 0.526 260 F N 0.000 119.912 119.950 -0.064 0.000 2.286 260 F HA 0.000 4.517 4.527 -0.017 0.000 0.279 260 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 260 F CB 0.000 38.894 39.000 -0.176 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574