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 3ewe_1_A DATA FIRST_RESID 12 DATA SEQUENCE VHDVVYDFYG RHVATCSSDQ HIKVFKLDKD TSNWELSDSW RAHDSSIVAI DATA SEQUENCE DWASPEYGRI IASASYDKTV KLWEEXXXXX XXXXXXWNKL CTLNDSKGSL DATA SEQUENCE YSVKFAPAHL GLKLACLGND GILRLYDALE PSDLRSWTLT SEMKVXXXXX DATA SEQUENCE XXXXXSDFCL SWCPSXXXPE KLAVSALEQA IIYQRXXXXX LHVAAKLPGH DATA SEQUENCE KSLIRSISWA PSXXXXYQLI ATGCKDGRIR IFKITEXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXN LQVELLSXXX XXXGEVWSVS DATA SEQUENCE WNLTGTILSS AGDDGKVRLW KATYSNEFKC MSVITAQ 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 175.787 176.094 -0.512 0.000 1.182 12 V CA 0.000 62.025 62.300 -0.458 0.000 1.235 12 V CB 0.000 31.667 31.823 -0.261 0.000 1.184 13 H N 1.315 120.310 119.070 -0.125 0.000 2.755 13 H HA 0.642 5.198 4.556 -0.000 0.000 0.273 13 H C 0.062 175.344 175.328 -0.077 0.000 1.055 13 H CA 0.337 56.314 56.048 -0.118 0.000 1.191 13 H CB 1.032 30.714 29.762 -0.133 0.000 1.536 13 H HN 0.731 nan 8.280 nan 0.000 0.529 14 D N -0.290 120.115 120.400 0.007 0.000 2.685 14 D HA 0.343 4.983 4.640 -0.000 0.000 0.236 14 D C -1.595 174.715 176.300 0.016 0.000 1.233 14 D CA -0.470 53.545 54.000 0.026 0.000 0.760 14 D CB 2.125 42.952 40.800 0.045 0.000 1.410 14 D HN -0.139 nan 8.370 nan 0.000 0.439 15 V N 1.594 121.543 119.914 0.058 0.000 2.817 15 V HA 0.611 4.731 4.120 -0.000 0.000 0.303 15 V C -0.346 175.863 176.094 0.193 0.000 1.151 15 V CA -0.616 61.733 62.300 0.083 0.000 0.929 15 V CB 1.727 33.557 31.823 0.012 0.000 1.030 15 V HN 0.524 nan 8.190 nan 0.000 0.427 16 V N 3.122 123.212 119.914 0.293 0.000 3.164 16 V HA 0.686 4.806 4.120 -0.000 0.000 0.313 16 V C -1.466 174.896 176.094 0.447 0.000 1.188 16 V CA -1.048 61.517 62.300 0.443 0.000 1.058 16 V CB 2.395 34.539 31.823 0.535 0.000 1.110 16 V HN 0.693 nan 8.190 nan 0.000 0.453 17 Y N 0.472 120.819 120.300 0.078 0.000 2.536 17 Y HA 0.544 5.094 4.550 -0.000 0.000 0.347 17 Y C 0.085 175.627 175.900 -0.596 0.000 1.000 17 Y CA -1.330 56.653 58.100 -0.195 0.000 1.051 17 Y CB 1.451 39.863 38.460 -0.080 0.000 1.259 17 Y HN 0.868 nan 8.280 nan 0.000 0.468 18 D N 0.217 120.195 120.400 -0.703 0.000 2.447 18 D HA -0.035 4.605 4.640 -0.000 0.000 0.265 18 D C 0.980 177.213 176.300 -0.111 0.000 1.250 18 D CA -0.370 53.237 54.000 -0.654 0.000 1.046 18 D CB 0.158 40.574 40.800 -0.641 0.000 1.095 18 D HN 0.523 nan 8.370 nan 0.000 0.555 19 F N -0.728 119.145 119.950 -0.127 0.000 2.293 19 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 19 F C 1.420 177.052 175.800 -0.280 0.000 1.086 19 F CA 1.150 59.026 58.000 -0.207 0.000 1.375 19 F CB -0.005 38.796 39.000 -0.332 0.000 1.045 19 F HN 0.238 nan 8.300 nan 0.000 0.516 20 Y N -0.522 119.750 120.300 -0.048 0.000 2.343 20 Y HA 0.309 4.859 4.550 -0.000 0.000 0.294 20 Y C 2.057 177.900 175.900 -0.095 0.000 1.122 20 Y CA 0.683 58.720 58.100 -0.105 0.000 1.173 20 Y CB -0.169 38.281 38.460 -0.018 0.000 1.077 20 Y HN 0.019 nan 8.280 nan 0.000 0.542 21 G N -0.240 108.619 108.800 0.099 0.000 2.159 21 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.170 21 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.170 21 G C 1.010 175.967 174.900 0.096 0.000 1.007 21 G CA 0.303 45.511 45.100 0.180 0.000 0.672 21 G HN 0.298 nan 8.290 nan 0.000 0.507 22 R N -0.410 120.049 120.500 -0.069 0.000 2.064 22 R HA 0.170 4.509 4.340 -0.000 0.000 0.221 22 R C 0.982 177.253 176.300 -0.048 0.000 1.136 22 R CA 0.645 56.651 56.100 -0.157 0.000 0.980 22 R CB -0.028 30.040 30.300 -0.387 0.000 0.876 22 R HN 0.461 nan 8.270 nan 0.000 0.437 23 H N -0.678 118.396 119.070 0.007 0.000 2.499 23 H HA 0.429 4.985 4.556 -0.000 0.000 0.352 23 H C -0.907 174.344 175.328 -0.130 0.000 1.237 23 H CA -0.572 55.505 56.048 0.048 0.000 1.343 23 H CB 1.608 31.423 29.762 0.090 0.000 1.578 23 H HN 0.025 nan 8.280 nan 0.000 0.577 24 V N 0.253 120.319 119.914 0.254 0.000 2.697 24 V HA 0.566 4.686 4.120 -0.000 0.000 0.296 24 V C -1.058 175.283 176.094 0.411 0.000 1.140 24 V CA -0.584 61.775 62.300 0.098 0.000 0.921 24 V CB 0.971 32.574 31.823 -0.367 0.000 1.036 24 V HN 1.065 nan 8.190 nan 0.000 0.438 25 A N 4.662 127.830 122.820 0.579 0.000 2.310 25 A HA 0.902 5.222 4.320 -0.000 0.000 0.299 25 A C 0.280 177.979 177.584 0.192 0.000 1.147 25 A CA 0.182 52.430 52.037 0.352 0.000 0.818 25 A CB 1.086 20.144 19.000 0.097 0.000 1.096 25 A HN 1.752 nan 8.150 nan 0.000 0.495 26 T N -0.669 113.973 114.554 0.147 0.000 2.937 26 T HA 0.430 4.780 4.350 -0.000 0.000 0.297 26 T C -0.400 174.305 174.700 0.009 0.000 0.991 26 T CA -0.430 61.715 62.100 0.074 0.000 0.990 26 T CB 0.035 68.960 68.868 0.095 0.000 0.991 26 T HN 1.412 nan 8.240 nan 0.000 0.440 27 C N 3.508 122.773 119.300 -0.058 0.000 2.192 27 C HA 0.736 5.196 4.460 -0.000 0.000 0.337 27 C C 1.024 175.947 174.990 -0.111 0.000 1.103 27 C CA -0.743 58.213 59.018 -0.103 0.000 1.581 27 C CB -1.836 25.825 27.740 -0.131 0.000 2.070 27 C HN 0.903 nan 8.230 nan 0.000 0.485 28 S N 3.051 118.700 115.700 -0.086 0.000 2.647 28 S HA 0.076 4.546 4.470 -0.000 0.000 0.251 28 S C 1.343 175.824 174.600 -0.198 0.000 1.320 28 S CA -0.265 57.866 58.200 -0.115 0.000 0.968 28 S CB 0.231 63.412 63.200 -0.032 0.000 1.005 28 S HN 0.880 nan 8.310 nan 0.000 0.576 29 S N 0.943 116.520 115.700 -0.204 0.000 2.607 29 S HA 0.003 4.473 4.470 -0.000 0.000 0.224 29 S C 0.235 174.727 174.600 -0.180 0.000 0.969 29 S CA 0.520 58.586 58.200 -0.223 0.000 0.927 29 S CB -0.544 62.544 63.200 -0.187 0.000 0.772 29 S HN 0.754 nan 8.310 nan 0.000 0.533 30 D N 0.010 120.287 120.400 -0.206 0.000 2.788 30 D HA 0.262 4.902 4.640 -0.000 0.000 0.289 30 D C 0.540 176.526 176.300 -0.522 0.000 1.340 30 D CA -0.357 53.463 54.000 -0.299 0.000 0.831 30 D CB -0.244 40.410 40.800 -0.242 0.000 1.103 30 D HN 0.102 nan 8.370 nan 0.000 0.476 31 Q N -0.585 119.019 119.800 -0.327 0.000 2.374 31 Q HA -0.287 4.053 4.340 -0.000 0.000 0.154 31 Q C -0.047 175.805 176.000 -0.246 0.000 1.717 31 Q CA 2.028 57.669 55.803 -0.270 0.000 1.142 31 Q CB -1.926 26.672 28.738 -0.233 0.000 1.099 31 Q HN 0.792 nan 8.270 nan 0.000 0.912 32 H N 0.492 119.524 119.070 -0.063 0.000 2.472 32 H HA 0.595 5.151 4.556 -0.000 0.000 0.335 32 H C 0.011 175.267 175.328 -0.119 0.000 1.136 32 H CA -0.940 55.055 56.048 -0.090 0.000 1.264 32 H CB 1.175 30.936 29.762 -0.002 0.000 1.486 32 H HN 0.005 nan 8.280 nan 0.000 0.517 33 I N 1.416 121.930 120.570 -0.092 0.000 2.382 33 I HA 0.258 4.428 4.170 -0.000 0.000 0.286 33 I C 0.719 176.829 176.117 -0.012 0.000 1.002 33 I CA -1.142 60.049 61.300 -0.181 0.000 1.135 33 I CB 0.371 38.075 38.000 -0.495 0.000 1.288 33 I HN 0.744 nan 8.210 nan 0.000 0.448 34 K N 4.556 125.024 120.400 0.114 0.000 2.107 34 K HA 0.786 5.106 4.320 -0.000 0.000 0.251 34 K C -0.587 176.139 176.600 0.211 0.000 1.012 34 K CA -0.470 55.923 56.287 0.177 0.000 0.920 34 K CB 1.235 33.841 32.500 0.178 0.000 1.033 34 K HN 0.441 nan 8.250 nan 0.000 0.478 35 V N 2.507 122.497 119.914 0.127 0.000 2.567 35 V HA 0.532 4.652 4.120 -0.000 0.000 0.298 35 V C -1.343 174.829 176.094 0.129 0.000 1.047 35 V CA -0.770 61.682 62.300 0.253 0.000 0.880 35 V CB 0.770 32.779 31.823 0.311 0.000 1.009 35 V HN 0.774 nan 8.190 nan 0.000 0.429 36 F N 3.438 123.526 119.950 0.230 0.000 2.461 36 F HA 0.842 5.369 4.527 -0.000 0.000 0.337 36 F C 0.366 176.395 175.800 0.381 0.000 1.079 36 F CA -0.873 57.287 58.000 0.266 0.000 1.032 36 F CB 1.324 40.467 39.000 0.239 0.000 1.327 36 F HN 0.468 nan 8.300 nan 0.000 0.491 37 K N 0.183 120.987 120.400 0.673 0.000 2.610 37 K HA 0.577 4.897 4.320 -0.000 0.000 0.267 37 K C -2.378 174.408 176.600 0.309 0.000 0.943 37 K CA -1.009 55.624 56.287 0.577 0.000 0.862 37 K CB 1.234 34.065 32.500 0.552 0.000 1.376 37 K HN 0.445 nan 8.250 nan 0.000 0.412 38 L N -1.412 119.780 121.223 -0.053 0.000 2.331 38 L HA 0.684 5.024 4.340 -0.000 0.000 0.275 38 L C -0.155 176.600 176.870 -0.192 0.000 1.022 38 L CA -0.190 54.444 54.840 -0.343 0.000 0.812 38 L CB 0.578 42.019 42.059 -1.030 0.000 1.257 38 L HN 0.832 nan 8.230 nan 0.000 0.435 39 D N 0.480 120.789 120.400 -0.151 0.000 2.390 39 D HA 0.463 5.103 4.640 -0.000 0.000 0.249 39 D C 0.978 177.213 176.300 -0.109 0.000 1.144 39 D CA 0.207 54.152 54.000 -0.091 0.000 0.880 39 D CB 0.684 41.446 40.800 -0.064 0.000 1.182 39 D HN 1.099 nan 8.370 nan 0.000 0.451 40 K N 0.367 120.720 120.400 -0.079 0.000 2.616 40 K HA 0.039 4.359 4.320 -0.000 0.000 0.192 40 K C 0.948 177.510 176.600 -0.063 0.000 1.031 40 K CA 1.276 57.518 56.287 -0.075 0.000 1.004 40 K CB -0.184 32.281 32.500 -0.059 0.000 0.810 40 K HN 0.599 nan 8.250 nan 0.000 0.497 41 D N -2.113 118.249 120.400 -0.063 0.000 2.422 41 D HA 0.073 4.713 4.640 -0.000 0.000 0.218 41 D C 0.834 177.101 176.300 -0.055 0.000 1.047 41 D CA 0.994 54.964 54.000 -0.050 0.000 0.885 41 D CB 1.266 42.043 40.800 -0.039 0.000 1.035 41 D HN 0.303 nan 8.370 nan 0.000 0.502 42 T N -1.560 112.950 114.554 -0.074 0.000 3.416 42 T HA 0.095 4.445 4.350 -0.000 0.000 0.298 42 T C 0.491 175.130 174.700 -0.101 0.000 0.874 42 T CA 0.411 62.469 62.100 -0.071 0.000 0.901 42 T CB 0.296 69.135 68.868 -0.048 0.000 1.215 42 T HN -0.133 nan 8.240 nan 0.000 0.677 43 S N -0.529 115.074 115.700 -0.162 0.000 2.427 43 S HA -0.195 4.274 4.470 -0.000 0.000 0.253 43 S C 0.632 175.027 174.600 -0.340 0.000 1.246 43 S CA 1.268 59.318 58.200 -0.250 0.000 1.421 43 S CB -2.109 60.994 63.200 -0.162 0.000 1.769 43 S HN 1.050 nan 8.310 nan 0.000 0.620 44 N N -0.448 118.128 118.700 -0.206 0.000 2.453 44 N HA 0.369 5.109 4.740 -0.000 0.000 0.253 44 N C -0.420 174.967 175.510 -0.205 0.000 1.252 44 N CA 0.827 53.793 53.050 -0.140 0.000 0.917 44 N CB 0.087 38.569 38.487 -0.009 0.000 1.117 44 N HN 0.458 nan 8.380 nan 0.000 0.442 45 W N 0.090 121.442 121.300 0.087 0.000 2.342 45 W HA 0.507 5.167 4.660 -0.000 0.000 0.310 45 W C 0.724 177.402 176.519 0.264 0.000 1.128 45 W CA 0.067 57.505 57.345 0.153 0.000 1.322 45 W CB 0.222 29.731 29.460 0.083 0.000 1.251 45 W HN 0.921 nan 8.180 nan 0.000 0.439 46 E N 3.671 124.118 120.200 0.411 0.000 2.214 46 E HA 0.573 4.923 4.350 -0.000 0.000 0.274 46 E C -0.981 175.740 176.600 0.202 0.000 0.977 46 E CA -1.077 55.481 56.400 0.263 0.000 0.827 46 E CB 1.242 31.018 29.700 0.127 0.000 1.130 46 E HN 0.583 nan 8.360 nan 0.000 0.394 47 L N 1.983 123.193 121.223 -0.022 0.000 2.331 47 L HA 0.237 4.577 4.340 -0.000 0.000 0.278 47 L C 1.392 178.179 176.870 -0.137 0.000 1.106 47 L CA -0.164 54.500 54.840 -0.292 0.000 0.824 47 L CB 1.452 43.305 42.059 -0.343 0.000 1.142 47 L HN 0.716 nan 8.230 nan 0.000 0.443 48 S N 0.752 116.380 115.700 -0.120 0.000 2.412 48 S HA 0.077 4.547 4.470 -0.000 0.000 0.223 48 S C 0.042 174.572 174.600 -0.116 0.000 1.048 48 S CA 0.344 58.503 58.200 -0.067 0.000 0.954 48 S CB 0.204 63.406 63.200 0.003 0.000 0.840 48 S HN 0.755 nan 8.310 nan 0.000 0.503 49 D N -1.043 119.277 120.400 -0.133 0.000 2.694 49 D HA 0.419 5.059 4.640 -0.000 0.000 0.260 49 D C -1.813 174.412 176.300 -0.125 0.000 1.250 49 D CA -0.171 53.684 54.000 -0.241 0.000 0.763 49 D CB 2.031 42.545 40.800 -0.477 0.000 1.311 49 D HN 0.036 nan 8.370 nan 0.000 0.420 50 S N 1.398 117.072 115.700 -0.044 0.000 2.689 50 S HA 0.726 5.196 4.470 -0.000 0.000 0.274 50 S C -1.867 173.038 174.600 0.508 0.000 1.176 50 S CA -0.671 57.726 58.200 0.330 0.000 1.014 50 S CB 0.088 63.339 63.200 0.086 0.000 1.071 50 S HN 0.418 nan 8.310 nan 0.000 0.478 51 W N 0.970 122.265 121.300 -0.009 0.000 3.167 51 W HA 0.781 5.441 4.660 -0.000 0.000 0.324 51 W C -0.472 176.106 176.519 0.098 0.000 1.230 51 W CA -1.458 55.914 57.345 0.046 0.000 1.184 51 W CB 0.680 30.227 29.460 0.145 0.000 1.414 51 W HN 0.722 nan 8.180 nan 0.000 0.551 52 R N 1.041 121.699 120.500 0.263 0.000 2.204 52 R HA 0.712 5.052 4.340 -0.000 0.000 0.341 52 R C -0.021 176.331 176.300 0.088 0.000 1.035 52 R CA 0.282 56.497 56.100 0.192 0.000 0.887 52 R CB 0.709 31.213 30.300 0.339 0.000 1.114 52 R HN 0.967 nan 8.270 nan 0.000 0.473 53 A N 1.814 124.604 122.820 -0.050 0.000 1.997 53 A HA 0.278 4.598 4.320 -0.000 0.000 0.214 53 A C 0.750 178.219 177.584 -0.191 0.000 1.458 53 A CA 0.358 52.368 52.037 -0.046 0.000 0.692 53 A CB -0.051 18.864 19.000 -0.141 0.000 1.145 53 A HN 0.817 nan 8.150 nan 0.000 0.515 54 H N -0.118 118.942 119.070 -0.017 0.000 2.517 54 H HA 0.262 4.818 4.556 -0.000 0.000 0.346 54 H C -0.021 175.286 175.328 -0.036 0.000 1.222 54 H CA 0.262 56.304 56.048 -0.011 0.000 1.314 54 H CB 1.055 30.800 29.762 -0.028 0.000 1.609 54 H HN 0.563 nan 8.280 nan 0.000 0.571 55 D N -0.512 119.947 120.400 0.097 0.000 2.338 55 D HA -0.027 4.613 4.640 -0.000 0.000 0.208 55 D C 0.082 176.372 176.300 -0.017 0.000 0.997 55 D CA 0.023 54.038 54.000 0.025 0.000 0.880 55 D CB -0.031 40.787 40.800 0.029 0.000 0.980 55 D HN 0.092 nan 8.370 nan 0.000 0.509 56 S N 0.746 116.440 115.700 -0.010 0.000 2.475 56 S HA 0.370 4.840 4.470 -0.000 0.000 0.281 56 S C 0.002 174.476 174.600 -0.211 0.000 1.198 56 S CA -0.734 57.392 58.200 -0.124 0.000 1.063 56 S CB 1.107 64.259 63.200 -0.080 0.000 0.972 56 S HN 0.386 nan 8.310 nan 0.000 0.486 57 S N 3.710 119.257 115.700 -0.254 0.000 2.810 57 S HA -0.028 4.442 4.470 -0.000 0.000 0.329 57 S C 0.378 174.863 174.600 -0.192 0.000 1.231 57 S CA -0.475 57.617 58.200 -0.180 0.000 1.042 57 S CB -0.443 62.718 63.200 -0.066 0.000 0.756 57 S HN 0.522 nan 8.310 nan 0.000 0.504 58 I N 3.582 124.086 120.570 -0.110 0.000 2.692 58 I HA 0.035 4.205 4.170 -0.000 0.000 0.284 58 I C 1.416 177.535 176.117 0.004 0.000 1.159 58 I CA -0.049 61.185 61.300 -0.111 0.000 1.423 58 I CB 0.843 38.751 38.000 -0.154 0.000 1.380 58 I HN 0.835 nan 8.210 nan 0.000 0.580 59 V N 1.830 121.703 119.914 -0.068 0.000 3.502 59 V HA 0.589 4.709 4.120 -0.000 0.000 0.288 59 V C 0.398 176.464 176.094 -0.046 0.000 1.461 59 V CA 0.045 62.296 62.300 -0.081 0.000 1.029 59 V CB 0.330 31.996 31.823 -0.262 0.000 0.843 59 V HN 0.728 nan 8.190 nan 0.000 0.438 60 A N 0.448 123.233 122.820 -0.058 0.000 2.498 60 A HA 0.957 5.277 4.320 -0.000 0.000 0.298 60 A C -1.107 176.440 177.584 -0.062 0.000 1.075 60 A CA -0.701 51.315 52.037 -0.036 0.000 0.714 60 A CB 2.064 21.045 19.000 -0.031 0.000 1.299 60 A HN 0.379 nan 8.150 nan 0.000 0.407 61 I N 0.578 121.139 120.570 -0.015 0.000 2.785 61 I HA 0.435 4.605 4.170 -0.000 0.000 0.293 61 I C -1.693 174.477 176.117 0.088 0.000 1.446 61 I CA -0.398 60.885 61.300 -0.028 0.000 1.028 61 I CB 2.772 40.745 38.000 -0.045 0.000 1.349 61 I HN 0.690 nan 8.210 nan 0.000 0.438 62 D N 2.365 122.840 120.400 0.125 0.000 2.599 62 D HA 0.561 5.201 4.640 -0.000 0.000 0.252 62 D C -1.919 174.633 176.300 0.420 0.000 1.232 62 D CA -0.156 54.067 54.000 0.373 0.000 0.819 62 D CB 2.079 43.159 40.800 0.467 0.000 1.401 62 D HN 0.219 nan 8.370 nan 0.000 0.429 63 W N 1.076 122.542 121.300 0.276 0.000 2.578 63 W HA 0.773 5.433 4.660 -0.000 0.000 0.353 63 W C 0.307 176.579 176.519 -0.412 0.000 1.088 63 W CA -0.612 56.746 57.345 0.023 0.000 1.235 63 W CB 1.245 30.764 29.460 0.098 0.000 1.362 63 W HN 0.394 nan 8.180 nan 0.000 0.592 64 A N 0.817 123.347 122.820 -0.483 0.000 2.248 64 A HA 0.722 5.042 4.320 -0.000 0.000 0.316 64 A C -0.283 177.202 177.584 -0.165 0.000 1.101 64 A CA -0.622 50.929 52.037 -0.809 0.000 0.875 64 A CB 0.232 18.725 19.000 -0.845 0.000 1.207 64 A HN 0.483 nan 8.150 nan 0.000 0.504 65 S N 1.115 116.737 115.700 -0.129 0.000 2.565 65 S HA 0.338 4.808 4.470 -0.000 0.000 0.276 65 S C -1.941 172.696 174.600 0.062 0.000 1.326 65 S CA -0.685 57.509 58.200 -0.010 0.000 1.045 65 S CB 0.747 63.951 63.200 0.007 0.000 0.918 65 S HN 0.530 nan 8.310 nan 0.000 0.505 66 P HA -0.045 nan 4.420 nan 0.000 0.234 66 P C 1.053 178.370 177.300 0.028 0.000 1.167 66 P CA 0.349 63.480 63.100 0.052 0.000 0.763 66 P CB 0.061 31.761 31.700 0.001 0.000 0.835 67 E N -1.124 119.080 120.200 0.007 0.000 2.393 67 E HA -0.211 4.139 4.350 -0.000 0.000 0.201 67 E C 0.421 176.817 176.600 -0.341 0.000 1.025 67 E CA 1.137 57.457 56.400 -0.134 0.000 0.856 67 E CB -0.070 29.571 29.700 -0.098 0.000 0.771 67 E HN 0.314 nan 8.360 nan 0.000 0.526 68 Y N -2.081 118.210 120.300 -0.014 0.000 2.652 68 Y HA 0.370 4.920 4.550 -0.000 0.000 0.274 68 Y C 1.141 177.064 175.900 0.039 0.000 1.148 68 Y CA 0.202 58.309 58.100 0.011 0.000 1.219 68 Y CB 1.225 39.691 38.460 0.011 0.000 1.337 68 Y HN 0.121 nan 8.280 nan 0.000 0.490 69 G N 0.071 109.008 108.800 0.227 0.000 2.534 69 G HA2 0.411 4.371 3.960 -0.000 0.000 0.142 69 G HA3 0.411 4.371 3.960 -0.000 0.000 0.142 69 G C -1.479 173.573 174.900 0.253 0.000 1.178 69 G CA -0.389 44.828 45.100 0.195 0.000 1.037 69 G HN 0.163 nan 8.290 nan 0.000 0.474 70 R N -0.342 120.344 120.500 0.310 0.000 2.388 70 R HA 0.855 5.195 4.340 -0.000 0.000 0.314 70 R C -0.736 175.952 176.300 0.646 0.000 0.959 70 R CA -0.320 56.092 56.100 0.518 0.000 0.851 70 R CB 0.521 31.164 30.300 0.571 0.000 1.168 70 R HN 0.847 nan 8.270 nan 0.000 0.472 71 I N 2.272 123.087 120.570 0.408 0.000 2.802 71 I HA 0.607 4.777 4.170 -0.000 0.000 0.298 71 I C -1.188 174.853 176.117 -0.127 0.000 1.176 71 I CA -1.366 60.065 61.300 0.218 0.000 1.025 71 I CB 2.535 40.620 38.000 0.142 0.000 1.243 71 I HN 0.470 nan 8.210 nan 0.000 0.424 72 I N 3.474 123.931 120.570 -0.188 0.000 2.569 72 I HA 0.652 4.822 4.170 -0.000 0.000 0.296 72 I C -0.154 175.991 176.117 0.047 0.000 1.028 72 I CA -0.318 60.788 61.300 -0.323 0.000 1.082 72 I CB 2.088 39.597 38.000 -0.819 0.000 1.264 72 I HN 0.588 nan 8.210 nan 0.000 0.429 73 A N 4.007 126.894 122.820 0.110 0.000 2.304 73 A HA 0.798 5.117 4.320 -0.000 0.000 0.314 73 A C -0.225 177.274 177.584 -0.142 0.000 1.187 73 A CA -0.449 51.597 52.037 0.016 0.000 0.810 73 A CB 0.675 19.536 19.000 -0.232 0.000 1.183 73 A HN 0.702 nan 8.150 nan 0.000 0.487 74 S N 1.066 116.674 115.700 -0.152 0.000 2.722 74 S HA 0.903 5.373 4.470 -0.000 0.000 0.292 74 S C -0.136 174.305 174.600 -0.265 0.000 1.135 74 S CA -0.147 57.904 58.200 -0.249 0.000 1.003 74 S CB 1.820 64.836 63.200 -0.305 0.000 1.067 74 S HN 2.048 nan 8.310 nan 0.000 0.546 75 A N 0.488 123.107 122.820 -0.336 0.000 2.456 75 A HA 0.785 5.104 4.320 -0.000 0.000 0.288 75 A C -0.406 177.016 177.584 -0.270 0.000 1.042 75 A CA -0.545 51.326 52.037 -0.277 0.000 0.738 75 A CB 1.452 20.380 19.000 -0.120 0.000 1.266 75 A HN 0.997 nan 8.150 nan 0.000 0.407 76 S N 0.634 116.181 115.700 -0.256 0.000 2.732 76 S HA 0.641 5.111 4.470 -0.000 0.000 0.293 76 S C -0.161 174.566 174.600 0.211 0.000 1.159 76 S CA -0.414 57.751 58.200 -0.058 0.000 0.847 76 S CB 0.743 63.833 63.200 -0.184 0.000 1.169 76 S HN 0.617 nan 8.310 nan 0.000 0.501 77 Y N 0.621 120.895 120.300 -0.042 0.000 2.502 77 Y HA 0.069 4.619 4.550 -0.000 0.000 0.295 77 Y C 1.064 176.977 175.900 0.023 0.000 1.193 77 Y CA -0.156 57.950 58.100 0.010 0.000 1.295 77 Y CB 0.062 38.533 38.460 0.017 0.000 1.059 77 Y HN 0.593 nan 8.280 nan 0.000 0.514 78 D N 0.421 120.931 120.400 0.183 0.000 2.690 78 D HA 0.077 4.717 4.640 -0.000 0.000 0.236 78 D C 1.101 177.474 176.300 0.120 0.000 1.218 78 D CA 0.372 54.457 54.000 0.143 0.000 0.829 78 D CB -0.440 40.454 40.800 0.155 0.000 1.009 78 D HN 0.198 nan 8.370 nan 0.000 0.482 79 K N -0.671 119.785 120.400 0.093 0.000 2.960 79 K HA -0.170 4.150 4.320 -0.000 0.000 0.259 79 K C 0.490 177.136 176.600 0.077 0.000 1.025 79 K CA 1.669 57.995 56.287 0.065 0.000 0.756 79 K CB -3.056 29.475 32.500 0.052 0.000 1.221 79 K HN 0.874 nan 8.250 nan 0.000 0.483 80 T N -4.350 110.261 114.554 0.096 0.000 2.906 80 T HA 0.773 5.123 4.350 -0.000 0.000 0.295 80 T C -0.522 174.219 174.700 0.069 0.000 1.075 80 T CA -0.333 61.837 62.100 0.117 0.000 1.005 80 T CB 2.493 71.483 68.868 0.204 0.000 1.136 80 T HN 0.737 nan 8.240 nan 0.000 0.498 81 V N 0.844 120.797 119.914 0.066 0.000 2.577 81 V HA 0.860 4.980 4.120 -0.000 0.000 0.303 81 V C -0.134 176.016 176.094 0.093 0.000 1.042 81 V CA -0.720 61.593 62.300 0.022 0.000 0.872 81 V CB 1.489 33.272 31.823 -0.067 0.000 0.998 81 V HN 1.398 nan 8.190 nan 0.000 0.423 82 K N 4.569 125.120 120.400 0.251 0.000 2.316 82 K HA 0.916 5.236 4.320 -0.000 0.000 0.251 82 K C -1.093 175.734 176.600 0.378 0.000 0.934 82 K CA -0.599 55.872 56.287 0.307 0.000 0.802 82 K CB 1.667 34.481 32.500 0.523 0.000 1.171 82 K HN 0.662 nan 8.250 nan 0.000 0.426 83 L N 1.174 122.517 121.223 0.200 0.000 2.334 83 L HA 0.700 5.040 4.340 -0.000 0.000 0.277 83 L C -0.936 176.069 176.870 0.225 0.000 1.075 83 L CA -0.760 54.239 54.840 0.266 0.000 0.804 83 L CB 1.080 43.217 42.059 0.130 0.000 1.174 83 L HN 0.795 nan 8.230 nan 0.000 0.438 84 W N 1.833 123.176 121.300 0.072 0.000 2.900 84 W HA 0.543 5.203 4.660 -0.000 0.000 0.336 84 W C -0.154 176.570 176.519 0.340 0.000 1.064 84 W CA -0.441 56.993 57.345 0.148 0.000 1.237 84 W CB 1.451 30.923 29.460 0.020 0.000 1.391 84 W HN 0.374 nan 8.180 nan 0.000 0.468 85 E N 0.997 121.583 120.200 0.644 0.000 2.355 85 E HA 0.483 4.833 4.350 -0.000 0.000 0.261 85 E C -0.862 176.096 176.600 0.596 0.000 0.943 85 E CA -0.737 56.081 56.400 0.697 0.000 0.806 85 E CB 2.236 32.126 29.700 0.316 0.000 1.286 85 E HN 0.402 nan 8.360 nan 0.000 0.424 99 N N 0.124 119.211 118.700 0.645 0.000 2.846 99 N HA 0.406 5.146 4.740 -0.000 0.000 0.248 99 N C -1.124 174.414 175.510 0.046 0.000 1.097 99 N CA -0.210 53.017 53.050 0.296 0.000 1.013 99 N CB 1.405 39.962 38.487 0.117 0.000 1.686 99 N HN 0.556 nan 8.380 nan 0.000 0.520 100 K N 1.977 122.127 120.400 -0.416 0.000 2.355 100 K HA 0.383 4.703 4.320 -0.000 0.000 0.270 100 K C 0.690 177.076 176.600 -0.358 0.000 1.003 100 K CA 0.115 55.905 56.287 -0.827 0.000 0.957 100 K CB 0.219 32.085 32.500 -1.058 0.000 0.939 100 K HN 0.522 nan 8.250 nan 0.000 0.482 101 L N -0.382 120.661 121.223 -0.301 0.000 2.783 101 L HA 0.229 4.569 4.340 -0.000 0.000 0.174 101 L C 0.328 177.123 176.870 -0.125 0.000 1.235 101 L CA 0.045 54.810 54.840 -0.126 0.000 0.862 101 L CB 0.912 42.958 42.059 -0.021 0.000 1.249 101 L HN 0.766 nan 8.230 nan 0.000 0.518 102 C N -0.734 118.499 119.300 -0.110 0.000 2.719 102 C HA 0.661 5.121 4.460 -0.000 0.000 0.327 102 C C -0.041 174.889 174.990 -0.100 0.000 1.238 102 C CA -0.526 58.440 59.018 -0.087 0.000 1.727 102 C CB 1.815 29.524 27.740 -0.051 0.000 2.256 102 C HN 0.318 nan 8.230 nan 0.000 0.489 103 T N 2.347 116.848 114.554 -0.088 0.000 2.879 103 T HA 0.540 4.890 4.350 -0.000 0.000 0.290 103 T C -0.988 173.658 174.700 -0.091 0.000 0.993 103 T CA -0.229 61.830 62.100 -0.069 0.000 0.975 103 T CB 0.634 69.468 68.868 -0.057 0.000 0.981 103 T HN 0.420 nan 8.240 nan 0.000 0.439 104 L N 4.417 125.564 121.223 -0.126 0.000 2.280 104 L HA 0.522 4.862 4.340 -0.000 0.000 0.287 104 L C 0.334 177.174 176.870 -0.051 0.000 1.023 104 L CA -0.811 53.899 54.840 -0.217 0.000 0.819 104 L CB 0.741 42.408 42.059 -0.652 0.000 1.212 104 L HN 0.751 nan 8.230 nan 0.000 0.420 105 N N -1.098 117.613 118.700 0.019 0.000 2.451 105 N HA 0.065 4.805 4.740 -0.000 0.000 0.271 105 N C 0.048 175.610 175.510 0.087 0.000 1.410 105 N CA -0.356 52.728 53.050 0.057 0.000 0.884 105 N CB 0.451 38.963 38.487 0.041 0.000 1.332 105 N HN 0.306 nan 8.380 nan 0.000 0.498 106 D N 0.493 120.984 120.400 0.152 0.000 2.144 106 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 106 D C 0.466 176.821 176.300 0.090 0.000 0.978 106 D CA 0.953 55.039 54.000 0.143 0.000 0.833 106 D CB -0.288 40.640 40.800 0.213 0.000 0.961 106 D HN 0.505 nan 8.370 nan 0.000 0.470 107 S N -0.441 115.319 115.700 0.099 0.000 2.558 107 S HA 0.299 4.769 4.470 -0.000 0.000 0.287 107 S C 0.915 175.536 174.600 0.035 0.000 1.321 107 S CA 0.262 58.496 58.200 0.056 0.000 1.048 107 S CB 1.173 64.407 63.200 0.057 0.000 0.844 107 S HN 0.295 nan 8.310 nan 0.000 0.512 108 K N 0.850 121.259 120.400 0.015 0.000 2.358 108 K HA 0.487 4.807 4.320 -0.000 0.000 0.200 108 K C 0.589 177.186 176.600 -0.004 0.000 1.030 108 K CA 0.111 56.403 56.287 0.007 0.000 1.097 108 K CB 0.247 32.747 32.500 -0.000 0.000 0.862 108 K HN 1.194 nan 8.250 nan 0.000 0.534 109 G N -0.152 108.642 108.800 -0.011 0.000 2.620 109 G HA2 0.430 4.390 3.960 -0.000 0.000 0.301 109 G HA3 0.430 4.390 3.960 -0.000 0.000 0.301 109 G C -0.202 174.669 174.900 -0.047 0.000 1.347 109 G CA 0.163 45.240 45.100 -0.038 0.000 0.971 109 G HN 0.418 nan 8.290 nan 0.000 0.488 110 S N 0.236 115.887 115.700 -0.082 0.000 2.542 110 S HA 0.078 4.548 4.470 -0.000 0.000 0.287 110 S C 0.386 174.925 174.600 -0.102 0.000 1.315 110 S CA 0.075 58.220 58.200 -0.092 0.000 1.037 110 S CB -0.054 62.996 63.200 -0.249 0.000 0.822 110 S HN 0.454 nan 8.310 nan 0.000 0.513 111 L N 3.871 125.082 121.223 -0.019 0.000 2.325 111 L HA 0.398 4.738 4.340 -0.000 0.000 0.278 111 L C 0.299 177.230 176.870 0.101 0.000 1.023 111 L CA -0.609 54.236 54.840 0.009 0.000 0.811 111 L CB 1.230 43.302 42.059 0.021 0.000 1.249 111 L HN 0.894 nan 8.230 nan 0.000 0.431 112 Y N -0.124 120.022 120.300 -0.256 0.000 2.535 112 Y HA 0.175 4.725 4.550 -0.000 0.000 0.266 112 Y C 1.182 176.981 175.900 -0.168 0.000 1.088 112 Y CA -0.216 57.693 58.100 -0.318 0.000 1.285 112 Y CB 1.504 39.535 38.460 -0.716 0.000 1.166 112 Y HN 0.595 nan 8.280 nan 0.000 0.525 113 S N -0.497 115.231 115.700 0.046 0.000 2.579 113 S HA 0.655 5.124 4.470 -0.000 0.000 0.272 113 S C -1.908 172.723 174.600 0.053 0.000 1.141 113 S CA -0.581 57.649 58.200 0.049 0.000 0.843 113 S CB 1.848 65.099 63.200 0.085 0.000 1.122 113 S HN -0.117 nan 8.310 nan 0.000 0.468 114 V N 2.894 122.837 119.914 0.049 0.000 3.000 114 V HA 0.747 4.867 4.120 -0.000 0.000 0.300 114 V C -2.098 174.028 176.094 0.054 0.000 1.251 114 V CA -0.409 61.906 62.300 0.025 0.000 0.972 114 V CB 1.998 33.785 31.823 -0.060 0.000 1.065 114 V HN 0.935 nan 8.190 nan 0.000 0.431 115 K N 5.349 125.800 120.400 0.086 0.000 2.561 115 K HA 0.483 4.803 4.320 -0.000 0.000 0.254 115 K C -1.596 175.080 176.600 0.126 0.000 0.942 115 K CA -0.427 55.975 56.287 0.191 0.000 0.818 115 K CB 2.028 34.772 32.500 0.406 0.000 1.306 115 K HN 0.523 nan 8.250 nan 0.000 0.435 116 F N 2.035 122.022 119.950 0.062 0.000 2.484 116 F HA 0.219 4.746 4.527 -0.000 0.000 0.360 116 F C 1.275 176.729 175.800 -0.576 0.000 1.101 116 F CA -0.084 57.831 58.000 -0.141 0.000 1.251 116 F CB 0.606 39.559 39.000 -0.079 0.000 1.132 116 F HN 0.531 nan 8.300 nan 0.000 0.570 117 A N 4.833 127.129 122.820 -0.874 0.000 2.466 117 A HA 0.324 4.644 4.320 -0.000 0.000 0.238 117 A C -2.320 174.868 177.584 -0.660 0.000 1.074 117 A CA -1.302 49.691 52.037 -1.740 0.000 0.774 117 A CB -0.573 17.410 19.000 -1.695 0.000 1.015 117 A HN 0.481 nan 8.150 nan 0.000 0.498 118 P HA 0.159 nan 4.420 nan 0.000 0.264 118 P C 0.742 178.050 177.300 0.013 0.000 1.193 118 P CA 0.766 63.850 63.100 -0.028 0.000 0.763 118 P CB 0.703 32.532 31.700 0.215 0.000 0.810 119 A N 3.678 126.518 122.820 0.033 0.000 2.093 119 A HA -0.269 4.051 4.320 -0.000 0.000 0.222 119 A C 1.842 179.471 177.584 0.075 0.000 1.162 119 A CA 2.199 54.270 52.037 0.057 0.000 0.655 119 A CB -1.706 17.343 19.000 0.083 0.000 0.805 119 A HN 0.839 nan 8.150 nan 0.000 0.461 120 H N -1.583 117.475 119.070 -0.019 0.000 2.456 120 H HA 0.064 4.620 4.556 -0.000 0.000 0.296 120 H C 1.452 176.780 175.328 0.001 0.000 1.079 120 H CA 1.584 57.629 56.048 -0.006 0.000 1.322 120 H CB -0.306 29.450 29.762 -0.010 0.000 1.388 120 H HN 0.433 nan 8.280 nan 0.000 0.538 121 L N -0.630 120.242 121.223 -0.586 0.000 2.408 121 L HA 0.402 4.742 4.340 -0.000 0.000 0.215 121 L C 1.309 178.076 176.870 -0.173 0.000 1.081 121 L CA 0.278 54.843 54.840 -0.458 0.000 0.840 121 L CB 0.403 42.172 42.059 -0.483 0.000 1.002 121 L HN 0.704 nan 8.230 nan 0.000 0.468 122 G N -0.157 108.580 108.800 -0.105 0.000 2.247 122 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.229 122 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.229 122 G C -1.453 173.363 174.900 -0.139 0.000 1.345 122 G CA -0.866 44.230 45.100 -0.008 0.000 1.100 122 G HN -0.132 nan 8.290 nan 0.000 0.473 123 L N 1.445 122.525 121.223 -0.239 0.000 2.384 123 L HA 0.698 5.038 4.340 -0.000 0.000 0.261 123 L C 0.612 177.402 176.870 -0.134 0.000 1.024 123 L CA -0.140 54.509 54.840 -0.319 0.000 0.899 123 L CB 0.463 42.120 42.059 -0.669 0.000 1.243 123 L HN 1.091 nan 8.230 nan 0.000 0.449 124 K N 2.721 123.059 120.400 -0.104 0.000 2.346 124 K HA 0.935 5.255 4.320 -0.000 0.000 0.238 124 K C -1.589 175.011 176.600 -0.000 0.000 1.039 124 K CA -0.481 55.793 56.287 -0.022 0.000 0.861 124 K CB 2.841 35.336 32.500 -0.008 0.000 1.278 124 K HN 0.351 nan 8.250 nan 0.000 0.460 125 L N -1.115 120.167 121.223 0.098 0.000 2.403 125 L HA 0.915 5.254 4.340 -0.000 0.000 0.253 125 L C -1.245 175.783 176.870 0.264 0.000 1.045 125 L CA -0.409 54.488 54.840 0.095 0.000 0.845 125 L CB 2.443 44.498 42.059 -0.007 0.000 1.447 125 L HN 1.240 nan 8.230 nan 0.000 0.411 126 A N 1.308 124.291 122.820 0.271 0.000 2.513 126 A HA 0.707 5.027 4.320 -0.000 0.000 0.296 126 A C -0.986 176.684 177.584 0.145 0.000 1.052 126 A CA -0.146 52.026 52.037 0.226 0.000 0.714 126 A CB 0.643 19.794 19.000 0.252 0.000 1.279 126 A HN 1.218 nan 8.150 nan 0.000 0.397 127 C N 1.459 120.823 119.300 0.107 0.000 2.913 127 C HA 0.974 5.434 4.460 -0.000 0.000 0.322 127 C C -1.063 173.973 174.990 0.077 0.000 1.292 127 C CA -0.916 58.157 59.018 0.093 0.000 1.649 127 C CB 0.771 28.579 27.740 0.112 0.000 2.139 127 C HN 0.967 nan 8.230 nan 0.000 0.475 128 L N 1.277 122.565 121.223 0.108 0.000 2.513 128 L HA 0.729 5.069 4.340 -0.000 0.000 0.261 128 L C 0.079 177.069 176.870 0.200 0.000 0.945 128 L CA 0.026 54.979 54.840 0.187 0.000 0.848 128 L CB 2.225 44.463 42.059 0.299 0.000 1.334 128 L HN 1.223 nan 8.230 nan 0.000 0.407 129 G N 0.281 109.215 108.800 0.223 0.000 2.695 129 G HA2 0.149 4.109 3.960 -0.000 0.000 0.290 129 G HA3 0.149 4.109 3.960 -0.000 0.000 0.290 129 G C 0.291 175.265 174.900 0.123 0.000 1.410 129 G CA -0.398 44.702 45.100 -0.001 0.000 0.844 129 G HN 0.566 nan 8.290 nan 0.000 0.478 130 N N 0.349 118.887 118.700 -0.269 0.000 2.238 130 N HA -0.315 4.425 4.740 -0.000 0.000 0.200 130 N C 1.685 177.177 175.510 -0.030 0.000 0.968 130 N CA 2.655 55.592 53.050 -0.188 0.000 0.922 130 N CB -0.125 38.175 38.487 -0.311 0.000 1.059 130 N HN 0.688 nan 8.380 nan 0.000 0.551 131 D N -1.728 118.651 120.400 -0.036 0.000 2.088 131 D HA -0.041 4.599 4.640 -0.000 0.000 0.191 131 D C 1.591 177.850 176.300 -0.069 0.000 0.992 131 D CA 2.240 56.213 54.000 -0.045 0.000 0.831 131 D CB -1.000 39.779 40.800 -0.035 0.000 0.973 131 D HN 0.473 nan 8.370 nan 0.000 0.447 132 G N -0.340 108.416 108.800 -0.072 0.000 2.234 132 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.153 132 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.153 132 G C 0.023 174.853 174.900 -0.117 0.000 1.013 132 G CA -0.065 44.945 45.100 -0.149 0.000 0.712 132 G HN 0.446 nan 8.290 nan 0.000 0.491 133 I N 2.638 123.164 120.570 -0.072 0.000 2.363 133 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 133 I C 0.442 176.505 176.117 -0.090 0.000 1.075 133 I CA -0.732 60.521 61.300 -0.079 0.000 1.333 133 I CB 0.528 38.495 38.000 -0.055 0.000 1.415 133 I HN 0.025 nan 8.210 nan 0.000 0.502 134 L N 9.125 130.260 121.223 -0.147 0.000 2.415 134 L HA 0.213 4.553 4.340 -0.000 0.000 0.269 134 L C 0.649 177.415 176.870 -0.173 0.000 1.244 134 L CA 0.256 54.986 54.840 -0.182 0.000 1.113 134 L CB -0.391 41.473 42.059 -0.326 0.000 1.352 134 L HN 0.738 nan 8.230 nan 0.000 0.433 135 R N 3.963 124.383 120.500 -0.134 0.000 2.442 135 R HA 0.363 4.703 4.340 -0.000 0.000 0.291 135 R C -0.849 175.335 176.300 -0.193 0.000 1.069 135 R CA -0.207 55.752 56.100 -0.235 0.000 1.022 135 R CB 0.383 30.551 30.300 -0.219 0.000 0.976 135 R HN 0.577 nan 8.270 nan 0.000 0.443 136 L N 3.552 124.614 121.223 -0.267 0.000 2.433 136 L HA 0.416 4.756 4.340 -0.000 0.000 0.256 136 L C -1.462 175.334 176.870 -0.124 0.000 1.063 136 L CA -0.680 54.107 54.840 -0.089 0.000 0.922 136 L CB 0.949 42.996 42.059 -0.019 0.000 1.238 136 L HN 0.723 nan 8.230 nan 0.000 0.466 137 Y N 1.891 122.210 120.300 0.033 0.000 2.436 137 Y HA 0.321 4.871 4.550 -0.000 0.000 0.343 137 Y C 0.415 176.329 175.900 0.024 0.000 1.008 137 Y CA -0.279 57.834 58.100 0.021 0.000 1.241 137 Y CB 0.514 38.980 38.460 0.010 0.000 1.153 137 Y HN 0.446 nan 8.280 nan 0.000 0.521 138 D N 3.070 123.555 120.400 0.142 0.000 2.280 138 D HA 0.471 5.111 4.640 -0.000 0.000 0.236 138 D C -0.963 175.383 176.300 0.077 0.000 1.082 138 D CA -0.484 53.568 54.000 0.086 0.000 0.834 138 D CB 1.109 41.942 40.800 0.055 0.000 1.100 138 D HN 0.582 nan 8.370 nan 0.000 0.486 139 A N 4.151 127.001 122.820 0.050 0.000 2.341 139 A HA 0.582 4.902 4.320 -0.000 0.000 0.326 139 A C -0.749 176.849 177.584 0.023 0.000 1.402 139 A CA -0.529 51.531 52.037 0.038 0.000 0.957 139 A CB -0.352 18.666 19.000 0.030 0.000 1.151 139 A HN 0.516 nan 8.150 nan 0.000 0.533 140 L N -1.284 119.963 121.223 0.040 0.000 2.301 140 L HA 1.153 5.493 4.340 -0.000 0.000 0.249 140 L C -0.232 176.669 176.870 0.052 0.000 1.069 140 L CA -0.417 54.452 54.840 0.048 0.000 0.865 140 L CB 0.869 42.953 42.059 0.042 0.000 1.467 140 L HN 1.029 nan 8.230 nan 0.000 0.419 141 E N -1.286 118.947 120.200 0.056 0.000 2.790 141 E HA 0.416 4.766 4.350 -0.000 0.000 0.298 141 E C -2.890 173.738 176.600 0.047 0.000 1.166 141 E CA -0.353 56.075 56.400 0.047 0.000 0.924 141 E CB -0.535 29.193 29.700 0.046 0.000 1.144 141 E HN 0.559 nan 8.360 nan 0.000 0.455 142 P HA -0.089 nan 4.420 nan 0.000 0.222 142 P C 1.564 178.881 177.300 0.027 0.000 1.147 142 P CA 2.001 65.118 63.100 0.029 0.000 0.790 142 P CB 0.275 31.988 31.700 0.022 0.000 0.780 143 S N -1.521 114.197 115.700 0.030 0.000 2.453 143 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 143 S C 1.502 176.123 174.600 0.036 0.000 1.005 143 S CA 1.485 59.702 58.200 0.028 0.000 0.949 143 S CB -1.539 61.678 63.200 0.028 0.000 0.774 143 S HN 0.331 nan 8.310 nan 0.000 0.510 144 D N -0.089 120.342 120.400 0.052 0.000 2.705 144 D HA -0.169 4.471 4.640 -0.000 0.000 0.187 144 D C 0.821 177.183 176.300 0.104 0.000 1.015 144 D CA 1.250 55.295 54.000 0.076 0.000 1.030 144 D CB -1.898 38.926 40.800 0.040 0.000 1.100 144 D HN 0.512 nan 8.370 nan 0.000 0.439 145 L N -1.420 119.851 121.223 0.079 0.000 2.920 145 L HA 0.567 4.907 4.340 -0.000 0.000 0.257 145 L C 1.977 178.892 176.870 0.075 0.000 1.150 145 L CA 1.403 56.293 54.840 0.084 0.000 0.959 145 L CB 0.218 42.310 42.059 0.056 0.000 1.321 145 L HN 0.906 nan 8.230 nan 0.000 0.555 146 R N 0.452 120.990 120.500 0.063 0.000 2.537 146 R HA 0.455 4.795 4.340 -0.000 0.000 0.280 146 R C 0.751 177.084 176.300 0.054 0.000 1.058 146 R CA 0.436 56.566 56.100 0.051 0.000 1.057 146 R CB -0.917 29.408 30.300 0.041 0.000 0.973 146 R HN 0.493 nan 8.270 nan 0.000 0.438 147 S N -0.704 115.023 115.700 0.045 0.000 3.965 147 S HA 0.432 4.902 4.470 -0.000 0.000 0.195 147 S C 0.012 174.630 174.600 0.029 0.000 1.449 147 S CA -0.167 58.058 58.200 0.041 0.000 0.965 147 S CB -0.742 62.481 63.200 0.038 0.000 1.459 147 S HN 1.216 nan 8.310 nan 0.000 0.476 148 W N 0.179 121.500 121.300 0.034 0.000 2.702 148 W HA 0.737 5.397 4.660 -0.000 0.000 0.331 148 W C -0.435 176.111 176.519 0.044 0.000 1.049 148 W CA -0.807 56.558 57.345 0.033 0.000 1.230 148 W CB 1.113 30.592 29.460 0.032 0.000 1.408 148 W HN 0.502 nan 8.180 nan 0.000 0.492 149 T N 4.414 118.999 114.554 0.052 0.000 3.050 149 T HA 0.510 4.859 4.350 -0.000 0.000 0.310 149 T C -0.457 174.324 174.700 0.136 0.000 0.978 149 T CA -0.234 61.918 62.100 0.087 0.000 1.013 149 T CB -0.452 68.459 68.868 0.071 0.000 1.000 149 T HN 1.205 nan 8.240 nan 0.000 0.447 150 L N 2.596 123.894 121.223 0.126 0.000 2.375 150 L HA 0.922 5.262 4.340 -0.000 0.000 0.268 150 L C 0.035 176.978 176.870 0.123 0.000 1.058 150 L CA -0.782 54.128 54.840 0.117 0.000 0.803 150 L CB 1.669 43.766 42.059 0.062 0.000 1.212 150 L HN 0.466 nan 8.230 nan 0.000 0.451 151 T N 0.393 114.971 114.554 0.039 0.000 2.792 151 T HA 0.430 4.780 4.350 -0.000 0.000 0.280 151 T C -0.462 174.144 174.700 -0.155 0.000 0.990 151 T CA -0.334 61.664 62.100 -0.171 0.000 0.960 151 T CB 0.985 69.557 68.868 -0.493 0.000 0.939 151 T HN 0.713 nan 8.240 nan 0.000 0.439 152 S N 3.903 119.508 115.700 -0.157 0.000 2.475 152 S HA 0.588 5.058 4.470 -0.000 0.000 0.249 152 S C 0.125 174.640 174.600 -0.143 0.000 1.298 152 S CA -0.673 57.462 58.200 -0.108 0.000 1.125 152 S CB 0.599 63.768 63.200 -0.051 0.000 1.054 152 S HN 0.905 nan 8.310 nan 0.000 0.484 153 E N 3.199 123.305 120.200 -0.156 0.000 2.212 153 E HA 0.828 5.178 4.350 -0.000 0.000 0.268 153 E C -0.624 175.900 176.600 -0.127 0.000 0.902 153 E CA -0.766 55.532 56.400 -0.169 0.000 0.779 153 E CB 1.109 30.687 29.700 -0.204 0.000 1.172 153 E HN 0.449 nan 8.360 nan 0.000 0.409 154 M N 0.892 120.405 119.600 -0.145 0.000 2.421 154 M HA 0.593 5.073 4.480 -0.000 0.000 0.287 154 M C 0.072 176.279 176.300 -0.154 0.000 1.183 154 M CA -1.100 54.128 55.300 -0.119 0.000 0.916 154 M CB 1.256 33.806 32.600 -0.082 0.000 1.701 154 M HN 0.787 nan 8.290 nan 0.000 0.470 155 K N 1.353 121.692 120.400 -0.101 0.000 2.117 155 K HA 0.784 5.104 4.320 -0.000 0.000 0.240 155 K C 0.347 176.909 176.600 -0.064 0.000 1.031 155 K CA -0.492 55.735 56.287 -0.100 0.000 0.909 155 K CB -0.027 32.429 32.500 -0.073 0.000 1.097 155 K HN 0.614 nan 8.250 nan 0.000 0.492 168 D N 1.168 121.737 120.400 0.281 0.000 2.804 168 D HA 0.653 5.293 4.640 -0.000 0.000 0.209 168 D C -0.846 175.653 176.300 0.332 0.000 1.314 168 D CA -0.507 53.679 54.000 0.309 0.000 0.894 168 D CB 0.674 41.571 40.800 0.162 0.000 1.615 168 D HN 1.409 nan 8.370 nan 0.000 0.571 169 F N -1.203 118.905 119.950 0.264 0.000 2.985 169 F HA 0.836 5.363 4.527 -0.000 0.000 0.322 169 F C -0.105 175.773 175.800 0.130 0.000 1.187 169 F CA -1.025 57.040 58.000 0.108 0.000 0.910 169 F CB 0.559 39.566 39.000 0.011 0.000 1.411 169 F HN 1.162 nan 8.300 nan 0.000 0.492 170 C N 0.040 119.544 119.300 0.340 0.000 3.167 170 C HA 0.879 5.339 4.460 -0.000 0.000 0.348 170 C C -1.883 173.211 174.990 0.174 0.000 1.394 170 C CA -0.860 58.278 59.018 0.199 0.000 1.204 170 C CB 0.757 28.575 27.740 0.130 0.000 1.467 170 C HN 1.618 nan 8.230 nan 0.000 0.446 171 L N -1.041 120.266 121.223 0.140 0.000 2.540 171 L HA 0.982 5.322 4.340 -0.000 0.000 0.256 171 L C -0.525 176.433 176.870 0.145 0.000 1.001 171 L CA -0.469 54.437 54.840 0.111 0.000 0.843 171 L CB 1.130 43.228 42.059 0.065 0.000 1.436 171 L HN 1.311 nan 8.230 nan 0.000 0.410 172 S N -0.436 115.354 115.700 0.149 0.000 2.541 172 S HA 0.779 5.249 4.470 -0.000 0.000 0.271 172 S C -1.914 172.836 174.600 0.249 0.000 1.133 172 S CA -0.433 57.925 58.200 0.262 0.000 0.876 172 S CB 0.765 64.169 63.200 0.340 0.000 1.105 172 S HN 0.601 nan 8.310 nan 0.000 0.470 173 W N 2.056 123.487 121.300 0.218 0.000 2.415 173 W HA 0.627 5.287 4.660 -0.000 0.000 0.355 173 W C 0.159 176.579 176.519 -0.165 0.000 1.161 173 W CA -0.400 56.983 57.345 0.064 0.000 1.315 173 W CB 1.211 30.704 29.460 0.055 0.000 1.261 173 W HN 0.735 nan 8.180 nan 0.000 0.636 174 C N 4.959 124.094 119.300 -0.275 0.000 2.322 174 C HA 0.666 5.126 4.460 -0.000 0.000 0.324 174 C C -2.477 172.279 174.990 -0.389 0.000 1.284 174 C CA -2.166 56.231 59.018 -1.035 0.000 1.606 174 C CB -0.032 26.366 27.740 -2.237 0.000 2.251 174 C HN 0.322 nan 8.230 nan 0.000 0.502 175 P HA 0.519 nan 4.420 nan 0.000 0.296 175 P C -0.980 176.094 177.300 -0.377 0.000 1.301 175 P CA -0.030 62.889 63.100 -0.303 0.000 0.862 175 P CB 1.796 33.408 31.700 -0.147 0.000 1.046 181 E N 1.010 121.298 120.200 0.147 0.000 2.918 181 E HA 0.396 4.746 4.350 -0.000 0.000 0.232 181 E C 0.226 176.898 176.600 0.120 0.000 1.073 181 E CA 0.930 57.442 56.400 0.187 0.000 0.949 181 E CB -0.658 29.151 29.700 0.181 0.000 0.937 181 E HN 0.851 nan 8.360 nan 0.000 0.536 182 K N 1.296 121.724 120.400 0.046 0.000 2.502 182 K HA 0.844 5.164 4.320 -0.000 0.000 0.257 182 K C -0.718 175.740 176.600 -0.237 0.000 0.938 182 K CA -0.165 56.107 56.287 -0.025 0.000 0.819 182 K CB 1.480 34.039 32.500 0.098 0.000 1.333 182 K HN 1.568 nan 8.250 nan 0.000 0.434 183 L N -1.358 119.783 121.223 -0.137 0.000 2.434 183 L HA 0.979 5.319 4.340 -0.000 0.000 0.260 183 L C -0.073 176.934 176.870 0.227 0.000 0.983 183 L CA -1.054 53.689 54.840 -0.163 0.000 0.820 183 L CB 1.898 43.405 42.059 -0.920 0.000 1.361 183 L HN 0.952 nan 8.230 nan 0.000 0.410 184 A N 2.037 125.093 122.820 0.393 0.000 2.303 184 A HA 0.902 5.222 4.320 -0.000 0.000 0.317 184 A C -0.631 177.015 177.584 0.102 0.000 1.149 184 A CA -0.606 51.559 52.037 0.215 0.000 0.822 184 A CB 1.390 20.461 19.000 0.118 0.000 1.131 184 A HN 0.764 nan 8.150 nan 0.000 0.493 185 V N 0.950 120.908 119.914 0.073 0.000 2.709 185 V HA 0.608 4.728 4.120 -0.000 0.000 0.308 185 V C -0.082 176.015 176.094 0.005 0.000 1.062 185 V CA -0.428 61.903 62.300 0.052 0.000 0.901 185 V CB 2.188 34.059 31.823 0.081 0.000 1.003 185 V HN 0.977 nan 8.190 nan 0.000 0.425 186 S N 3.248 118.960 115.700 0.019 0.000 2.498 186 S HA 0.866 5.336 4.470 -0.000 0.000 0.317 186 S C -0.140 174.467 174.600 0.010 0.000 1.090 186 S CA 0.235 58.424 58.200 -0.018 0.000 1.089 186 S CB 1.251 64.451 63.200 -0.000 0.000 0.997 186 S HN 1.164 nan 8.310 nan 0.000 0.470 187 A N 3.855 126.616 122.820 -0.097 0.000 2.468 187 A HA 0.803 5.123 4.320 -0.000 0.000 0.277 187 A C -0.893 176.648 177.584 -0.072 0.000 1.203 187 A CA -0.781 51.139 52.037 -0.195 0.000 0.932 187 A CB 0.060 18.878 19.000 -0.302 0.000 1.438 187 A HN 0.709 nan 8.150 nan 0.000 0.468 188 L N 0.863 122.040 121.223 -0.077 0.000 2.600 188 L HA 0.211 4.551 4.340 -0.000 0.000 0.278 188 L C 1.100 177.936 176.870 -0.056 0.000 1.139 188 L CA 1.523 56.351 54.840 -0.020 0.000 0.933 188 L CB -0.751 41.304 42.059 -0.007 0.000 1.266 188 L HN 1.000 nan 8.230 nan 0.000 0.471 189 E N 0.384 120.547 120.200 -0.062 0.000 4.028 189 E HA -0.261 4.089 4.350 -0.000 0.000 0.343 189 E C 0.040 176.599 176.600 -0.070 0.000 0.700 189 E CA 1.163 57.532 56.400 -0.051 0.000 1.288 189 E CB -0.363 29.323 29.700 -0.023 0.000 1.677 189 E HN 0.770 nan 8.360 nan 0.000 0.424 190 Q N -0.666 119.065 119.800 -0.115 0.000 2.297 190 Q HA 0.802 5.142 4.340 -0.000 0.000 0.269 190 Q C -1.052 174.834 176.000 -0.189 0.000 1.051 190 Q CA -0.143 55.587 55.803 -0.120 0.000 0.869 190 Q CB 2.261 30.935 28.738 -0.107 0.000 1.346 190 Q HN 0.210 nan 8.270 nan 0.000 0.457 191 A N 1.945 124.666 122.820 -0.165 0.000 2.547 191 A HA 0.497 4.817 4.320 -0.000 0.000 0.279 191 A C -1.321 176.166 177.584 -0.162 0.000 1.088 191 A CA -0.493 51.428 52.037 -0.193 0.000 0.796 191 A CB 0.695 19.530 19.000 -0.275 0.000 1.308 191 A HN 0.480 nan 8.150 nan 0.000 0.415 192 I N 2.309 122.808 120.570 -0.118 0.000 2.693 192 I HA 0.562 4.732 4.170 -0.000 0.000 0.303 192 I C -0.303 175.750 176.117 -0.107 0.000 1.025 192 I CA -0.813 60.399 61.300 -0.146 0.000 1.086 192 I CB 1.823 39.744 38.000 -0.131 0.000 1.268 192 I HN 0.517 nan 8.210 nan 0.000 0.440 193 I N 4.595 125.048 120.570 -0.195 0.000 2.439 193 I HA 0.306 4.476 4.170 -0.000 0.000 0.283 193 I C -1.044 174.992 176.117 -0.134 0.000 1.023 193 I CA -0.562 60.697 61.300 -0.069 0.000 1.100 193 I CB 1.529 39.495 38.000 -0.057 0.000 1.238 193 I HN 0.401 nan 8.210 nan 0.000 0.445 194 Y N 4.807 125.098 120.300 -0.015 0.000 2.403 194 Y HA 0.510 5.060 4.550 -0.000 0.000 0.323 194 Y C 0.495 176.388 175.900 -0.010 0.000 1.226 194 Y CA -0.064 58.017 58.100 -0.032 0.000 1.235 194 Y CB 1.683 40.099 38.460 -0.073 0.000 1.248 194 Y HN 0.547 nan 8.280 nan 0.000 0.489 195 Q N 0.498 120.390 119.800 0.153 0.000 2.983 195 Q HA 0.861 5.201 4.340 -0.000 0.000 0.366 195 Q C -1.117 174.936 176.000 0.088 0.000 0.772 195 Q CA -0.795 55.069 55.803 0.101 0.000 0.857 195 Q CB 1.616 30.402 28.738 0.080 0.000 1.286 195 Q HN 0.762 nan 8.270 nan 0.000 0.489 203 H N -0.233 118.931 119.070 0.158 0.000 3.287 203 H HA 0.705 5.261 4.556 -0.000 0.000 0.330 203 H C -0.415 174.935 175.328 0.037 0.000 1.064 203 H CA -0.208 55.891 56.048 0.085 0.000 1.544 203 H CB 0.621 30.412 29.762 0.048 0.000 1.918 203 H HN 1.523 nan 8.280 nan 0.000 0.477 204 V N 1.647 121.526 119.914 -0.058 0.000 2.617 204 V HA 0.410 4.530 4.120 -0.000 0.000 0.304 204 V C 1.406 177.404 176.094 -0.160 0.000 1.040 204 V CA 1.244 63.376 62.300 -0.281 0.000 1.149 204 V CB 0.600 32.191 31.823 -0.387 0.000 0.914 204 V HN 1.318 nan 8.190 nan 0.000 0.487 205 A N 3.132 125.856 122.820 -0.159 0.000 2.606 205 A HA 0.822 5.142 4.320 -0.000 0.000 0.230 205 A C 0.548 178.082 177.584 -0.083 0.000 1.279 205 A CA 0.605 52.593 52.037 -0.081 0.000 1.010 205 A CB 0.519 19.506 19.000 -0.022 0.000 1.271 205 A HN 1.633 nan 8.150 nan 0.000 0.584 206 A N -1.279 121.464 122.820 -0.128 0.000 2.583 206 A HA 0.654 4.974 4.320 -0.000 0.000 0.298 206 A C -0.616 176.868 177.584 -0.167 0.000 1.055 206 A CA 0.239 52.204 52.037 -0.120 0.000 0.714 206 A CB 0.162 19.111 19.000 -0.084 0.000 1.277 206 A HN 1.114 nan 8.150 nan 0.000 0.406 207 K N 1.248 121.552 120.400 -0.160 0.000 2.221 207 K HA 0.872 5.192 4.320 -0.000 0.000 0.243 207 K C -0.826 175.648 176.600 -0.210 0.000 0.968 207 K CA -0.550 55.629 56.287 -0.181 0.000 0.846 207 K CB 1.195 33.604 32.500 -0.152 0.000 1.141 207 K HN 0.917 nan 8.250 nan 0.000 0.434 208 L N 3.075 124.133 121.223 -0.276 0.000 2.257 208 L HA 0.388 4.728 4.340 -0.000 0.000 0.290 208 L C -2.229 174.480 176.870 -0.268 0.000 1.044 208 L CA -2.006 52.552 54.840 -0.469 0.000 0.810 208 L CB 1.661 43.247 42.059 -0.788 0.000 1.193 208 L HN 0.569 nan 8.230 nan 0.000 0.425 209 P HA 0.457 nan 4.420 nan 0.000 0.290 209 P C 0.442 177.783 177.300 0.067 0.000 1.276 209 P CA -0.075 63.025 63.100 0.001 0.000 0.808 209 P CB 1.951 33.668 31.700 0.030 0.000 0.966 210 G N 1.707 110.520 108.800 0.022 0.000 4.025 210 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.195 210 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.195 210 G C -0.541 174.328 174.900 -0.052 0.000 1.546 210 G CA -0.553 44.520 45.100 -0.045 0.000 1.007 210 G HN 0.613 nan 8.290 nan 0.000 0.388 211 H N 2.193 121.285 119.070 0.037 0.000 3.231 211 H HA 0.429 4.985 4.556 -0.000 0.000 0.280 211 H C 1.372 176.692 175.328 -0.013 0.000 0.901 211 H CA 1.383 57.436 56.048 0.009 0.000 1.414 211 H CB 0.622 30.382 29.762 -0.004 0.000 1.433 211 H HN 0.732 nan 8.280 nan 0.000 0.549 212 K N 1.992 122.432 120.400 0.067 0.000 2.469 212 K HA 0.330 4.650 4.320 -0.000 0.000 0.201 212 K C 0.571 177.186 176.600 0.024 0.000 1.028 212 K CA 0.514 56.818 56.287 0.029 0.000 1.170 212 K CB 0.551 33.053 32.500 0.002 0.000 0.874 212 K HN 0.582 nan 8.250 nan 0.000 0.507 213 S N -1.301 114.424 115.700 0.041 0.000 2.683 213 S HA 0.560 5.030 4.470 -0.000 0.000 0.269 213 S C -1.842 172.756 174.600 -0.004 0.000 1.165 213 S CA -0.611 57.593 58.200 0.007 0.000 0.840 213 S CB 0.361 63.553 63.200 -0.012 0.000 1.169 213 S HN 0.212 nan 8.310 nan 0.000 0.490 214 L N 2.704 123.906 121.223 -0.035 0.000 2.534 214 L HA 0.317 4.657 4.340 -0.000 0.000 0.271 214 L C 0.286 177.105 176.870 -0.085 0.000 1.178 214 L CA 0.802 55.611 54.840 -0.052 0.000 0.907 214 L CB -0.616 41.414 42.059 -0.049 0.000 1.164 214 L HN 0.469 nan 8.230 nan 0.000 0.482 215 I N 4.080 124.589 120.570 -0.102 0.000 3.004 215 I HA 0.081 4.251 4.170 -0.000 0.000 0.287 215 I C 1.206 177.265 176.117 -0.096 0.000 1.144 215 I CA 0.002 61.226 61.300 -0.127 0.000 1.353 215 I CB 0.439 38.294 38.000 -0.242 0.000 1.417 215 I HN 0.679 nan 8.210 nan 0.000 0.602 216 R N 0.926 121.376 120.500 -0.083 0.000 2.635 216 R HA 0.253 4.593 4.340 -0.000 0.000 0.241 216 R C -0.364 175.959 176.300 0.039 0.000 0.941 216 R CA 0.071 56.132 56.100 -0.064 0.000 1.014 216 R CB 0.881 31.042 30.300 -0.232 0.000 1.517 216 R HN 0.564 nan 8.270 nan 0.000 0.594 217 S N 0.582 116.308 115.700 0.044 0.000 2.546 217 S HA 0.578 5.048 4.470 -0.000 0.000 0.274 217 S C -1.221 173.425 174.600 0.078 0.000 1.121 217 S CA -0.572 57.676 58.200 0.081 0.000 0.887 217 S CB 2.381 65.636 63.200 0.092 0.000 1.094 217 S HN 0.029 nan 8.310 nan 0.000 0.474 218 I N 2.376 123.012 120.570 0.110 0.000 2.499 218 I HA 0.470 4.640 4.170 -0.000 0.000 0.288 218 I C -0.687 175.555 176.117 0.208 0.000 1.048 218 I CA -0.358 61.021 61.300 0.132 0.000 1.062 218 I CB 1.855 39.920 38.000 0.109 0.000 1.238 218 I HN 0.498 nan 8.210 nan 0.000 0.426 219 S N 5.627 121.487 115.700 0.267 0.000 2.571 219 S HA 0.425 4.895 4.470 -0.000 0.000 0.284 219 S C -1.232 173.718 174.600 0.583 0.000 1.128 219 S CA -0.615 57.850 58.200 0.441 0.000 0.970 219 S CB 2.280 65.723 63.200 0.405 0.000 1.039 219 S HN 0.537 nan 8.310 nan 0.000 0.485 220 W N 3.499 125.007 121.300 0.345 0.000 2.361 220 W HA 0.596 5.256 4.660 0.000 0.000 0.309 220 W C 0.120 176.616 176.519 -0.039 0.000 1.122 220 W CA -1.197 56.256 57.345 0.181 0.000 1.208 220 W CB 0.900 30.446 29.460 0.144 0.000 1.246 220 W HN 0.792 nan 8.180 nan 0.000 0.490 221 A N 8.155 130.942 122.820 -0.056 0.000 2.548 221 A HA 0.153 4.473 4.320 -0.000 0.000 0.247 221 A C -1.493 176.045 177.584 -0.077 0.000 1.067 221 A CA -0.587 51.132 52.037 -0.529 0.000 0.757 221 A CB -0.015 18.629 19.000 -0.593 0.000 0.996 221 A HN 0.485 nan 8.150 nan 0.000 0.504 222 P HA -0.125 nan 4.420 nan 0.000 0.229 222 P C 0.788 178.053 177.300 -0.058 0.000 1.150 222 P CA 1.367 64.440 63.100 -0.045 0.000 0.765 222 P CB -0.410 31.268 31.700 -0.036 0.000 0.783 229 Q N 3.977 123.898 119.800 0.201 0.000 2.241 229 Q HA 0.857 5.197 4.340 -0.000 0.000 0.262 229 Q C -1.336 174.738 176.000 0.124 0.000 1.014 229 Q CA -1.396 54.502 55.803 0.160 0.000 0.885 229 Q CB 2.907 31.878 28.738 0.388 0.000 1.311 229 Q HN 0.694 nan 8.270 nan 0.000 0.461 230 L N -1.627 119.587 121.223 -0.015 0.000 2.409 230 L HA 0.730 5.070 4.340 -0.000 0.000 0.262 230 L C -1.046 175.702 176.870 -0.203 0.000 0.992 230 L CA -0.799 53.996 54.840 -0.075 0.000 0.817 230 L CB 1.362 43.439 42.059 0.030 0.000 1.350 230 L HN 0.523 nan 8.230 nan 0.000 0.411 231 I N 1.001 121.500 120.570 -0.119 0.000 2.740 231 I HA 0.904 5.074 4.170 -0.000 0.000 0.303 231 I C -0.283 175.981 176.117 0.244 0.000 1.044 231 I CA -0.908 60.365 61.300 -0.046 0.000 1.064 231 I CB 2.221 40.038 38.000 -0.306 0.000 1.249 231 I HN 0.927 nan 8.210 nan 0.000 0.433 232 A N 2.508 125.529 122.820 0.336 0.000 2.413 232 A HA 0.894 5.214 4.320 -0.000 0.000 0.307 232 A C -0.578 177.104 177.584 0.163 0.000 1.087 232 A CA -0.515 51.657 52.037 0.225 0.000 0.750 232 A CB 1.941 20.988 19.000 0.079 0.000 1.296 232 A HN 0.722 nan 8.150 nan 0.000 0.423 233 T N -1.377 113.267 114.554 0.149 0.000 2.956 233 T HA 0.638 4.988 4.350 -0.000 0.000 0.312 233 T C -0.150 174.609 174.700 0.099 0.000 1.151 233 T CA 0.108 62.297 62.100 0.149 0.000 1.024 233 T CB 1.494 70.534 68.868 0.286 0.000 1.140 233 T HN 1.598 nan 8.240 nan 0.000 0.473 234 G N 1.588 110.423 108.800 0.058 0.000 2.741 234 G HA2 0.492 4.452 3.960 -0.000 0.000 0.336 234 G HA3 0.492 4.452 3.960 -0.000 0.000 0.336 234 G C 0.284 175.188 174.900 0.005 0.000 1.022 234 G CA -0.575 44.543 45.100 0.031 0.000 1.193 234 G HN 1.051 nan 8.290 nan 0.000 0.455 235 C N 1.949 121.275 119.300 0.043 0.000 2.500 235 C HA 0.667 5.127 4.460 -0.000 0.000 0.367 235 C C 1.913 176.865 174.990 -0.063 0.000 1.283 235 C CA 0.341 59.383 59.018 0.040 0.000 2.456 235 C CB 1.083 28.934 27.740 0.185 0.000 2.457 235 C HN 0.830 nan 8.230 nan 0.000 0.632 236 K N 0.927 121.272 120.400 -0.093 0.000 2.305 236 K HA -0.015 4.305 4.320 -0.000 0.000 0.199 236 K C 1.047 177.600 176.600 -0.077 0.000 1.047 236 K CA 1.669 57.867 56.287 -0.147 0.000 0.976 236 K CB -0.768 31.634 32.500 -0.164 0.000 0.765 236 K HN 0.943 nan 8.250 nan 0.000 0.474 237 D N -1.260 119.118 120.400 -0.035 0.000 2.403 237 D HA 0.104 4.744 4.640 -0.000 0.000 0.227 237 D C 1.053 177.339 176.300 -0.023 0.000 0.995 237 D CA 0.787 54.774 54.000 -0.022 0.000 0.928 237 D CB -0.606 40.189 40.800 -0.008 0.000 0.887 237 D HN 0.653 nan 8.370 nan 0.000 0.529 238 G N 0.151 108.934 108.800 -0.029 0.000 2.132 238 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.228 238 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.228 238 G C 0.019 174.911 174.900 -0.013 0.000 1.000 238 G CA -0.034 45.057 45.100 -0.015 0.000 0.693 238 G HN 0.769 nan 8.290 nan 0.000 0.515 239 R N -1.535 118.950 120.500 -0.026 0.000 2.739 239 R HA 0.817 5.157 4.340 -0.000 0.000 0.271 239 R C -0.861 175.399 176.300 -0.066 0.000 1.010 239 R CA -1.324 54.747 56.100 -0.049 0.000 0.897 239 R CB 0.532 30.788 30.300 -0.073 0.000 1.236 239 R HN 0.120 nan 8.270 nan 0.000 0.466 240 I N 0.969 121.467 120.570 -0.121 0.000 2.331 240 I HA 0.669 4.839 4.170 -0.000 0.000 0.292 240 I C 0.511 176.476 176.117 -0.252 0.000 0.998 240 I CA -0.089 61.111 61.300 -0.167 0.000 1.267 240 I CB 1.389 39.235 38.000 -0.257 0.000 1.386 240 I HN 0.857 nan 8.210 nan 0.000 0.476 241 R N 5.651 126.024 120.500 -0.211 0.000 2.514 241 R HA 0.868 5.208 4.340 -0.000 0.000 0.301 241 R C -1.078 174.996 176.300 -0.376 0.000 0.962 241 R CA -0.531 55.341 56.100 -0.380 0.000 0.882 241 R CB 0.882 30.912 30.300 -0.452 0.000 1.143 241 R HN 0.592 nan 8.270 nan 0.000 0.452 242 I N 3.117 123.365 120.570 -0.537 0.000 2.354 242 I HA 0.454 4.624 4.170 -0.000 0.000 0.286 242 I C -0.902 174.942 176.117 -0.455 0.000 1.007 242 I CA -0.512 60.553 61.300 -0.392 0.000 1.167 242 I CB 1.240 38.920 38.000 -0.534 0.000 1.320 242 I HN 0.632 nan 8.210 nan 0.000 0.458 243 F N 5.146 125.015 119.950 -0.135 0.000 2.399 243 F HA 0.504 5.031 4.527 -0.000 0.000 0.334 243 F C 0.534 176.270 175.800 -0.107 0.000 1.097 243 F CA -0.693 57.231 58.000 -0.126 0.000 1.076 243 F CB 1.196 40.121 39.000 -0.125 0.000 1.162 243 F HN 0.265 nan 8.300 nan 0.000 0.495 244 K N 4.444 124.887 120.400 0.072 0.000 2.425 244 K HA 0.575 4.895 4.320 -0.000 0.000 0.259 244 K C -1.410 175.214 176.600 0.040 0.000 0.978 244 K CA -0.318 55.996 56.287 0.046 0.000 0.883 244 K CB 0.710 33.188 32.500 -0.036 0.000 1.110 244 K HN 0.671 nan 8.250 nan 0.000 0.436 245 I N 3.702 124.315 120.570 0.071 0.000 2.359 245 I HA 0.252 4.422 4.170 -0.000 0.000 0.294 245 I C -0.154 176.041 176.117 0.129 0.000 0.987 245 I CA -0.545 60.794 61.300 0.065 0.000 1.225 245 I CB 2.046 40.068 38.000 0.038 0.000 1.366 245 I HN 0.616 nan 8.210 nan 0.000 0.466 246 T N 3.066 117.674 114.554 0.090 0.000 2.932 246 T HA 0.720 5.070 4.350 -0.000 0.000 0.289 246 T C 0.135 174.892 174.700 0.094 0.000 1.039 246 T CA -0.038 62.129 62.100 0.112 0.000 1.024 246 T CB 1.655 70.557 68.868 0.056 0.000 1.090 246 T HN 0.903 nan 8.240 nan 0.000 0.496 292 L N 0.032 121.253 121.223 -0.002 0.000 2.431 292 L HA 0.543 4.883 4.340 -0.000 0.000 0.266 292 L C -0.704 176.184 176.870 0.031 0.000 0.978 292 L CA -0.625 54.229 54.840 0.024 0.000 0.822 292 L CB 2.002 44.078 42.059 0.028 0.000 1.310 292 L HN 0.699 nan 8.230 nan 0.000 0.409 293 Q N 1.194 121.017 119.800 0.038 0.000 3.017 293 Q HA 0.799 5.139 4.340 -0.000 0.000 0.299 293 Q C -1.378 174.603 176.000 -0.032 0.000 1.046 293 Q CA -0.864 54.934 55.803 -0.010 0.000 0.821 293 Q CB 3.222 31.921 28.738 -0.064 0.000 1.481 293 Q HN 0.374 nan 8.270 nan 0.000 0.494 294 V N -0.127 119.683 119.914 -0.174 0.000 3.048 294 V HA 0.519 4.639 4.120 -0.000 0.000 0.303 294 V C -2.173 173.720 176.094 -0.334 0.000 1.214 294 V CA -0.369 61.678 62.300 -0.422 0.000 0.984 294 V CB 2.384 33.866 31.823 -0.569 0.000 1.054 294 V HN 0.787 nan 8.190 nan 0.000 0.430 295 E N 5.018 124.977 120.200 -0.402 0.000 2.460 295 E HA 0.537 4.887 4.350 -0.000 0.000 0.249 295 E C -1.186 175.199 176.600 -0.357 0.000 0.962 295 E CA -0.119 56.103 56.400 -0.296 0.000 0.787 295 E CB 1.807 31.383 29.700 -0.207 0.000 1.341 295 E HN 0.744 nan 8.360 nan 0.000 0.407 296 L N 3.260 124.295 121.223 -0.313 0.000 2.317 296 L HA 0.651 4.991 4.340 -0.000 0.000 0.281 296 L C -1.771 174.938 176.870 -0.268 0.000 1.024 296 L CA -0.629 54.017 54.840 -0.324 0.000 0.810 296 L CB 0.703 42.587 42.059 -0.291 0.000 1.240 296 L HN 0.429 nan 8.230 nan 0.000 0.427 297 L N 4.024 125.059 121.223 -0.313 0.000 2.408 297 L HA 0.580 4.920 4.340 -0.000 0.000 0.268 297 L C 0.246 177.000 176.870 -0.193 0.000 0.986 297 L CA -0.031 54.639 54.840 -0.284 0.000 0.820 297 L CB 1.945 43.691 42.059 -0.522 0.000 1.303 297 L HN 0.704 nan 8.230 nan 0.000 0.411 306 E N 0.170 120.406 120.200 0.060 0.000 2.146 306 E HA 0.532 4.882 4.350 -0.000 0.000 0.282 306 E C -0.224 176.397 176.600 0.035 0.000 0.989 306 E CA -0.485 55.918 56.400 0.005 0.000 0.799 306 E CB 1.492 31.165 29.700 -0.044 0.000 1.088 306 E HN 0.276 nan 8.360 nan 0.000 0.397 307 V N 5.217 125.128 119.914 -0.006 0.000 2.775 307 V HA 0.001 4.120 4.120 -0.000 0.000 0.299 307 V C 0.089 176.176 176.094 -0.012 0.000 1.062 307 V CA 0.286 62.616 62.300 0.050 0.000 1.063 307 V CB 0.943 32.788 31.823 0.036 0.000 0.994 307 V HN 0.905 nan 8.190 nan 0.000 0.483 308 W N 1.255 122.572 121.300 0.029 0.000 4.332 308 W HA 0.288 4.948 4.660 -0.000 0.000 0.205 308 W C 1.128 177.660 176.519 0.022 0.000 0.907 308 W CA 0.279 57.639 57.345 0.024 0.000 2.184 308 W CB 0.397 29.868 29.460 0.019 0.000 0.933 308 W HN 0.480 nan 8.180 nan 0.000 0.867 309 S N 0.751 116.632 115.700 0.302 0.000 2.500 309 S HA 0.658 5.128 4.470 -0.000 0.000 0.301 309 S C -1.390 173.270 174.600 0.099 0.000 1.092 309 S CA -0.565 57.743 58.200 0.181 0.000 1.030 309 S CB 1.253 64.537 63.200 0.140 0.000 1.031 309 S HN -0.144 nan 8.310 nan 0.000 0.483 310 V N 3.703 123.650 119.914 0.056 0.000 2.656 310 V HA 0.872 4.992 4.120 -0.000 0.000 0.307 310 V C -0.572 175.482 176.094 -0.066 0.000 1.051 310 V CA -0.172 62.111 62.300 -0.028 0.000 0.893 310 V CB 2.217 34.001 31.823 -0.066 0.000 0.999 310 V HN 0.875 nan 8.190 nan 0.000 0.426 311 S N 4.912 120.519 115.700 -0.154 0.000 2.546 311 S HA 0.760 5.230 4.470 -0.000 0.000 0.274 311 S C -1.701 172.767 174.600 -0.220 0.000 1.121 311 S CA -0.529 57.606 58.200 -0.108 0.000 0.887 311 S CB 1.288 64.474 63.200 -0.024 0.000 1.094 311 S HN 0.653 nan 8.310 nan 0.000 0.474 312 W N 2.662 124.027 121.300 0.107 0.000 2.671 312 W HA 0.527 5.187 4.660 -0.000 0.000 0.360 312 W C 0.609 177.161 176.519 0.055 0.000 1.128 312 W CA -0.612 56.797 57.345 0.108 0.000 1.184 312 W CB 0.861 30.401 29.460 0.133 0.000 1.415 312 W HN 0.836 nan 8.180 nan 0.000 0.604 313 N N 0.119 119.017 118.700 0.331 0.000 2.717 313 N HA 0.316 5.056 4.740 -0.000 0.000 0.314 313 N C 0.447 176.037 175.510 0.133 0.000 1.324 313 N CA -0.403 52.739 53.050 0.155 0.000 0.902 313 N CB -0.404 38.144 38.487 0.101 0.000 1.126 313 N HN 0.500 nan 8.380 nan 0.000 0.579 314 L N -3.636 117.618 121.223 0.051 0.000 2.202 314 L HA 0.398 4.738 4.340 -0.000 0.000 0.205 314 L C 0.329 177.212 176.870 0.022 0.000 1.083 314 L CA 0.827 55.679 54.840 0.020 0.000 0.790 314 L CB -0.802 41.235 42.059 -0.037 0.000 0.942 314 L HN 0.723 nan 8.230 nan 0.000 0.452 315 T N -3.845 110.728 114.554 0.032 0.000 2.956 315 T HA 0.650 5.000 4.350 -0.000 0.000 0.312 315 T C 0.481 175.210 174.700 0.047 0.000 1.151 315 T CA -0.263 61.852 62.100 0.026 0.000 1.024 315 T CB 1.600 70.472 68.868 0.007 0.000 1.140 315 T HN 0.625 nan 8.240 nan 0.000 0.473 316 G N 1.223 110.049 108.800 0.044 0.000 2.213 316 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.236 316 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.236 316 G C 0.498 175.465 174.900 0.112 0.000 0.991 316 G CA 0.334 45.466 45.100 0.053 0.000 0.629 316 G HN 1.956 nan 8.290 nan 0.000 0.517 317 T N 0.433 115.078 114.554 0.151 0.000 3.287 317 T HA -0.230 4.120 4.350 -0.000 0.000 0.428 317 T C 0.570 175.590 174.700 0.534 0.000 0.770 317 T CA 1.276 63.548 62.100 0.286 0.000 2.165 317 T CB -1.200 67.706 68.868 0.064 0.000 1.677 317 T HN 0.935 nan 8.240 nan 0.000 0.633 318 I N 1.808 122.639 120.570 0.435 0.000 2.312 318 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 318 I C 0.587 176.908 176.117 0.341 0.000 1.031 318 I CA -0.849 60.662 61.300 0.351 0.000 1.293 318 I CB 0.918 39.021 38.000 0.172 0.000 1.403 318 I HN 0.260 nan 8.210 nan 0.000 0.484 319 L N 6.133 127.513 121.223 0.262 0.000 2.421 319 L HA 0.428 4.768 4.340 -0.000 0.000 0.263 319 L C -0.063 176.836 176.870 0.049 0.000 1.122 319 L CA 0.539 55.267 54.840 -0.187 0.000 0.804 319 L CB 1.487 43.311 42.059 -0.392 0.000 1.150 319 L HN 0.533 nan 8.230 nan 0.000 0.457 320 S N 1.785 117.443 115.700 -0.069 0.000 2.733 320 S HA 0.371 4.841 4.470 -0.000 0.000 0.307 320 S C -0.681 173.963 174.600 0.073 0.000 1.127 320 S CA -0.610 57.602 58.200 0.019 0.000 1.097 320 S CB 0.935 64.120 63.200 -0.025 0.000 1.003 320 S HN 0.740 nan 8.310 nan 0.000 0.477 321 S N 2.735 118.564 115.700 0.214 0.000 2.475 321 S HA 0.795 5.265 4.470 -0.000 0.000 0.281 321 S C -0.172 174.508 174.600 0.134 0.000 1.198 321 S CA -0.608 57.718 58.200 0.210 0.000 1.063 321 S CB 0.938 64.370 63.200 0.387 0.000 0.972 321 S HN 0.855 nan 8.310 nan 0.000 0.486 322 A N 3.258 126.150 122.820 0.121 0.000 2.393 322 A HA 0.958 5.278 4.320 -0.000 0.000 0.306 322 A C 0.232 177.923 177.584 0.178 0.000 1.050 322 A CA -0.339 51.765 52.037 0.111 0.000 0.724 322 A CB 1.477 20.521 19.000 0.072 0.000 1.248 322 A HN 1.508 nan 8.150 nan 0.000 0.424 323 G N -1.124 107.778 108.800 0.170 0.000 2.706 323 G HA2 0.512 4.472 3.960 -0.000 0.000 0.307 323 G HA3 0.512 4.472 3.960 -0.000 0.000 0.307 323 G C 0.161 175.191 174.900 0.216 0.000 1.307 323 G CA 0.695 45.955 45.100 0.266 0.000 0.790 323 G HN 0.850 nan 8.290 nan 0.000 0.503 324 D N -0.806 119.754 120.400 0.268 0.000 2.348 324 D HA 0.028 4.668 4.640 -0.000 0.000 0.216 324 D C 1.659 178.021 176.300 0.103 0.000 0.970 324 D CA 1.460 55.569 54.000 0.180 0.000 0.889 324 D CB -0.193 40.735 40.800 0.214 0.000 0.912 324 D HN 0.434 nan 8.370 nan 0.000 0.524 325 D N 0.196 120.654 120.400 0.097 0.000 2.149 325 D HA -0.029 4.611 4.640 -0.000 0.000 0.194 325 D C 1.880 178.207 176.300 0.045 0.000 1.001 325 D CA 2.631 56.671 54.000 0.065 0.000 0.849 325 D CB -0.462 40.377 40.800 0.066 0.000 0.939 325 D HN 0.767 nan 8.370 nan 0.000 0.449 326 G N -2.055 106.770 108.800 0.041 0.000 2.145 326 G HA2 0.177 4.137 3.960 -0.000 0.000 0.176 326 G HA3 0.177 4.137 3.960 -0.000 0.000 0.176 326 G C 0.225 175.129 174.900 0.008 0.000 1.013 326 G CA 0.769 45.879 45.100 0.016 0.000 0.689 326 G HN 0.776 nan 8.290 nan 0.000 0.506 327 K N -1.350 119.059 120.400 0.015 0.000 2.499 327 K HA 0.986 5.306 4.320 -0.000 0.000 0.277 327 K C -0.864 175.739 176.600 0.004 0.000 1.025 327 K CA -0.024 56.264 56.287 0.001 0.000 0.900 327 K CB 2.187 34.685 32.500 -0.005 0.000 1.494 327 K HN 1.276 nan 8.250 nan 0.000 0.442 328 V N 2.259 122.161 119.914 -0.019 0.000 2.588 328 V HA 0.666 4.786 4.120 -0.000 0.000 0.304 328 V C -0.641 175.403 176.094 -0.084 0.000 1.042 328 V CA -0.889 61.396 62.300 -0.026 0.000 0.877 328 V CB 1.570 33.376 31.823 -0.027 0.000 0.996 328 V HN 0.834 nan 8.190 nan 0.000 0.425 329 R N 5.162 125.594 120.500 -0.113 0.000 2.740 329 R HA 0.814 5.154 4.340 -0.000 0.000 0.282 329 R C -1.645 174.370 176.300 -0.476 0.000 0.969 329 R CA -0.863 55.031 56.100 -0.343 0.000 0.918 329 R CB 2.329 32.353 30.300 -0.460 0.000 1.175 329 R HN 0.511 nan 8.270 nan 0.000 0.464 330 L N 1.535 122.373 121.223 -0.641 0.000 2.385 330 L HA 0.596 4.936 4.340 -0.000 0.000 0.273 330 L C -1.274 175.303 176.870 -0.489 0.000 0.990 330 L CA -0.837 53.753 54.840 -0.417 0.000 0.821 330 L CB 1.278 43.230 42.059 -0.179 0.000 1.279 330 L HN 0.498 nan 8.230 nan 0.000 0.412 331 W N 1.786 123.127 121.300 0.068 0.000 2.736 331 W HA 0.833 5.492 4.660 -0.000 0.000 0.335 331 W C 0.083 176.660 176.519 0.097 0.000 1.059 331 W CA -0.516 56.899 57.345 0.118 0.000 1.226 331 W CB 1.384 30.986 29.460 0.237 0.000 1.416 331 W HN 0.478 nan 8.180 nan 0.000 0.505 332 K N 0.676 121.185 120.400 0.182 0.000 2.313 332 K HA 1.000 5.320 4.320 -0.000 0.000 0.235 332 K C -0.682 175.645 176.600 -0.456 0.000 1.035 332 K CA -0.622 55.616 56.287 -0.081 0.000 0.868 332 K CB 0.957 33.435 32.500 -0.037 0.000 1.232 332 K HN 0.917 nan 8.250 nan 0.000 0.459 333 A N 0.943 123.397 122.820 -0.611 0.000 2.306 333 A HA 0.668 4.988 4.320 -0.000 0.000 0.314 333 A C 0.700 178.172 177.584 -0.187 0.000 1.164 333 A CA 0.271 51.904 52.037 -0.673 0.000 0.822 333 A CB 0.101 18.754 19.000 -0.579 0.000 1.130 333 A HN 1.299 nan 8.150 nan 0.000 0.496 334 T N -0.993 113.529 114.554 -0.054 0.000 2.810 334 T HA 0.206 4.555 4.350 -0.000 0.000 0.277 334 T C 0.969 175.752 174.700 0.137 0.000 0.973 334 T CA 0.054 62.185 62.100 0.052 0.000 0.949 334 T CB 0.177 69.094 68.868 0.082 0.000 1.075 334 T HN 0.581 nan 8.240 nan 0.000 0.537 335 Y N 0.380 120.683 120.300 0.005 0.000 2.465 335 Y HA -0.107 4.443 4.550 -0.000 0.000 0.289 335 Y C 2.138 178.056 175.900 0.029 0.000 1.150 335 Y CA 0.790 58.899 58.100 0.015 0.000 1.293 335 Y CB 0.092 38.560 38.460 0.013 0.000 0.977 335 Y HN 0.774 nan 8.280 nan 0.000 0.556 336 S N -1.763 113.991 115.700 0.089 0.000 2.749 336 S HA 0.189 4.659 4.470 -0.000 0.000 0.246 336 S C 0.158 174.789 174.600 0.052 0.000 1.023 336 S CA 0.098 58.298 58.200 0.000 0.000 1.012 336 S CB -0.480 62.709 63.200 -0.019 0.000 0.942 336 S HN 0.685 nan 8.310 nan 0.000 0.531 337 N N 0.112 118.880 118.700 0.114 0.000 2.965 337 N HA -0.191 4.549 4.740 -0.000 0.000 0.232 337 N C -0.418 175.279 175.510 0.311 0.000 0.913 337 N CA 1.028 54.206 53.050 0.214 0.000 0.981 337 N CB -0.996 37.592 38.487 0.168 0.000 1.077 337 N HN 0.684 nan 8.380 nan 0.000 0.589 338 E N 0.587 120.913 120.200 0.209 0.000 2.354 338 E HA 0.343 4.693 4.350 -0.000 0.000 0.269 338 E C -0.683 176.138 176.600 0.368 0.000 1.036 338 E CA -0.067 56.475 56.400 0.237 0.000 0.876 338 E CB 0.499 30.268 29.700 0.114 0.000 1.009 338 E HN 0.112 nan 8.360 nan 0.000 0.416 339 F N 3.238 123.206 119.950 0.029 0.000 2.379 339 F HA 0.381 4.908 4.527 -0.000 0.000 0.332 339 F C 0.488 176.384 175.800 0.161 0.000 1.096 339 F CA -0.737 57.322 58.000 0.099 0.000 1.105 339 F CB 1.308 40.341 39.000 0.056 0.000 1.189 339 F HN 0.272 nan 8.300 nan 0.000 0.515 340 K N 2.122 122.747 120.400 0.375 0.000 2.426 340 K HA 0.396 4.716 4.320 -0.000 0.000 0.251 340 K C -1.576 175.312 176.600 0.481 0.000 0.941 340 K CA -0.676 55.841 56.287 0.384 0.000 0.808 340 K CB 1.644 34.257 32.500 0.188 0.000 1.265 340 K HN 0.680 nan 8.250 nan 0.000 0.432 341 C N 6.171 125.706 119.300 0.392 0.000 2.499 341 C HA 0.330 4.790 4.460 -0.000 0.000 0.386 341 C C 1.334 176.247 174.990 -0.129 0.000 1.293 341 C CA -0.375 58.545 59.018 -0.164 0.000 1.884 341 C CB -1.194 26.256 27.740 -0.483 0.000 2.509 341 C HN 0.967 nan 8.230 nan 0.000 0.566 342 M N 4.173 123.669 119.600 -0.174 0.000 2.299 342 M HA 0.123 4.603 4.480 -0.000 0.000 0.264 342 M C 0.863 177.087 176.300 -0.127 0.000 1.095 342 M CA 0.800 56.036 55.300 -0.107 0.000 1.165 342 M CB -0.446 32.108 32.600 -0.078 0.000 1.349 342 M HN 0.800 nan 8.290 nan 0.000 0.446 343 S N -1.233 114.357 115.700 -0.183 0.000 2.587 343 S HA 0.716 5.186 4.470 -0.000 0.000 0.269 343 S C -0.904 173.586 174.600 -0.183 0.000 1.154 343 S CA -1.174 56.939 58.200 -0.146 0.000 0.824 343 S CB 2.203 65.344 63.200 -0.098 0.000 1.118 343 S HN -0.023 nan 8.310 nan 0.000 0.462 344 V N 0.926 120.760 119.914 -0.133 0.000 2.876 344 V HA 0.650 4.770 4.120 -0.000 0.000 0.312 344 V C -1.348 174.699 176.094 -0.080 0.000 1.085 344 V CA -0.717 61.507 62.300 -0.126 0.000 0.945 344 V CB 1.725 33.478 31.823 -0.116 0.000 1.017 344 V HN 0.880 nan 8.190 nan 0.000 0.428 345 I N 2.500 123.029 120.570 -0.069 0.000 2.410 345 I HA 0.518 4.688 4.170 -0.000 0.000 0.286 345 I C 0.265 176.362 176.117 -0.033 0.000 1.009 345 I CA -0.115 61.158 61.300 -0.045 0.000 1.111 345 I CB 2.151 40.126 38.000 -0.041 0.000 1.262 345 I HN 0.740 nan 8.210 nan 0.000 0.443 346 T N 2.121 116.660 114.554 -0.026 0.000 2.902 346 T HA 0.751 5.101 4.350 -0.000 0.000 0.283 346 T C 0.371 175.061 174.700 -0.017 0.000 1.009 346 T CA -0.782 61.306 62.100 -0.019 0.000 1.051 346 T CB 1.976 70.835 68.868 -0.015 0.000 0.999 346 T HN 0.628 nan 8.240 nan 0.000 0.474 347 A N 0.512 123.323 122.820 -0.015 0.000 2.793 347 A HA 0.651 4.971 4.320 -0.000 0.000 0.301 347 A C 1.112 178.688 177.584 -0.014 0.000 1.172 347 A CA -0.209 51.818 52.037 -0.017 0.000 0.973 347 A CB -1.031 17.955 19.000 -0.024 0.000 1.164 347 A HN 1.224 nan 8.150 nan 0.000 0.542 348 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 348 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 348 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 348 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 348 Q HN 0.000 nan 8.270 nan 0.000 0.481