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 1bsf_1_B DATA FIRST_RESID 2 DATA SEQUENCE TQFDKQYNSI IKDIINNGIS DEEFDVRTKW DSDGTPAHTL SVISKQMRFD DATA SEQUENCE NSEVPILTTK KVAWKTAIKE LLWIWQLKSN DVNDLNMMGV HIWDQWKQED DATA SEQUENCE GTIGHAYGFQ LGKKNRSLNG EKVDQVDYLL HQLKNNPSSR RHITMLWNPD DATA SEQUENCE ELDAMALTPC VYETQWYVKH GKLHLEVRAR SNDMALGNPF NVFQYNVLQR DATA SEQUENCE MIAQVTGYEL GEYIFNIGDC HVYTRHIDNL KIQMEREQFE APELWINPEV DATA SEQUENCE KDFYDFTIDD FKLINYKHGD KLLFEVAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.927 174.700 0.378 0.000 1.109 2 T CA 0.000 62.239 62.100 0.232 0.000 1.349 2 T CB 0.000 69.012 68.868 0.240 0.000 0.612 3 Q N 0.730 120.691 119.800 0.269 0.000 2.492 3 Q HA 0.010 4.349 4.340 -0.002 0.000 0.366 3 Q C 0.685 176.950 176.000 0.442 0.000 1.172 3 Q CA 0.144 56.121 55.803 0.289 0.000 1.089 3 Q CB 0.108 28.958 28.738 0.186 0.000 1.174 3 Q HN 0.595 nan 8.270 nan 0.000 0.421 4 F N 3.155 123.267 119.950 0.270 0.000 2.325 4 F HA -0.123 4.403 4.527 -0.002 0.000 0.299 4 F C 1.268 177.231 175.800 0.270 0.000 1.090 4 F CA 1.202 59.390 58.000 0.314 0.000 1.392 4 F CB 0.315 39.343 39.000 0.046 0.000 1.053 4 F HN 0.567 nan 8.300 nan 0.000 0.521 5 D N 0.902 121.355 120.400 0.088 0.000 2.078 5 D HA -0.180 4.459 4.640 -0.002 0.000 0.193 5 D C 2.179 178.486 176.300 0.011 0.000 0.990 5 D CA 1.278 55.278 54.000 -0.001 0.000 0.827 5 D CB -0.144 40.700 40.800 0.074 0.000 0.975 5 D HN 0.254 nan 8.370 nan 0.000 0.451 6 K N 0.758 121.188 120.400 0.050 0.000 2.015 6 K HA -0.207 4.112 4.320 -0.002 0.000 0.216 6 K C 2.121 178.720 176.600 -0.003 0.000 1.052 6 K CA 1.321 57.626 56.287 0.031 0.000 0.937 6 K CB -0.543 31.984 32.500 0.044 0.000 0.719 6 K HN 0.428 nan 8.250 nan 0.000 0.446 7 Q N -0.509 119.289 119.800 -0.004 0.000 2.167 7 Q HA -0.165 4.174 4.340 -0.002 0.000 0.202 7 Q C 2.151 178.094 176.000 -0.095 0.000 0.970 7 Q CA 1.166 56.943 55.803 -0.043 0.000 0.855 7 Q CB -0.435 28.288 28.738 -0.026 0.000 0.911 7 Q HN 0.379 nan 8.270 nan 0.000 0.438 8 Y N 2.882 122.967 120.300 -0.358 0.000 2.070 8 Y HA -0.268 4.281 4.550 -0.002 0.000 0.280 8 Y C 1.475 177.260 175.900 -0.191 0.000 1.148 8 Y CA 2.224 60.059 58.100 -0.441 0.000 1.125 8 Y CB -0.289 37.687 38.460 -0.806 0.000 0.975 8 Y HN 0.112 nan 8.280 nan 0.000 0.492 9 N N -0.945 117.697 118.700 -0.097 0.000 2.459 9 N HA -0.111 4.628 4.740 -0.002 0.000 0.181 9 N C 1.784 177.225 175.510 -0.115 0.000 1.046 9 N CA 1.004 53.989 53.050 -0.109 0.000 0.904 9 N CB -0.252 38.254 38.487 0.033 0.000 0.964 9 N HN 0.180 nan 8.380 nan 0.000 0.444 10 S N -0.233 115.408 115.700 -0.098 0.000 2.481 10 S HA 0.174 4.644 4.470 -0.002 0.000 0.231 10 S C 1.452 175.997 174.600 -0.092 0.000 0.996 10 S CA 0.558 58.714 58.200 -0.074 0.000 0.942 10 S CB -0.019 63.147 63.200 -0.057 0.000 0.768 10 S HN 0.277 nan 8.310 nan 0.000 0.520 11 I N 0.087 120.567 120.570 -0.151 0.000 3.339 11 I HA 0.036 4.205 4.170 -0.002 0.000 0.285 11 I C 1.643 177.660 176.117 -0.166 0.000 1.201 11 I CA 0.186 61.400 61.300 -0.142 0.000 1.434 11 I CB 0.010 37.924 38.000 -0.144 0.000 1.152 11 I HN 0.241 nan 8.210 nan 0.000 0.443 12 I N 1.334 121.747 120.570 -0.262 0.000 2.090 12 I HA -0.294 3.875 4.170 -0.002 0.000 0.236 12 I C 2.501 178.570 176.117 -0.080 0.000 1.064 12 I CA 1.669 62.846 61.300 -0.204 0.000 1.324 12 I CB -0.927 36.916 38.000 -0.262 0.000 1.044 12 I HN 0.167 nan 8.210 nan 0.000 0.399 13 K N 0.982 121.345 120.400 -0.061 0.000 2.074 13 K HA -0.279 4.040 4.320 -0.002 0.000 0.209 13 K C 1.796 178.386 176.600 -0.016 0.000 1.048 13 K CA 2.111 58.385 56.287 -0.021 0.000 0.926 13 K CB -0.250 32.240 32.500 -0.016 0.000 0.713 13 K HN 0.199 nan 8.250 nan 0.000 0.444 14 D N -0.031 120.351 120.400 -0.030 0.000 2.149 14 D HA -0.159 4.480 4.640 -0.002 0.000 0.198 14 D C 1.602 177.899 176.300 -0.006 0.000 0.990 14 D CA 1.348 55.337 54.000 -0.019 0.000 0.839 14 D CB 0.039 40.822 40.800 -0.027 0.000 0.948 14 D HN 0.310 nan 8.370 nan 0.000 0.460 15 I N -0.312 120.254 120.570 -0.007 0.000 2.353 15 I HA -0.150 4.019 4.170 -0.002 0.000 0.248 15 I C 2.230 178.365 176.117 0.031 0.000 1.119 15 I CA 0.519 61.829 61.300 0.017 0.000 1.417 15 I CB -0.123 37.890 38.000 0.021 0.000 1.078 15 I HN 0.035 nan 8.210 nan 0.000 0.421 16 I N 0.851 121.439 120.570 0.029 0.000 2.315 16 I HA -0.244 3.925 4.170 -0.002 0.000 0.248 16 I C 2.156 178.291 176.117 0.030 0.000 1.117 16 I CA 1.244 62.569 61.300 0.042 0.000 1.404 16 I CB -0.324 37.704 38.000 0.046 0.000 1.071 16 I HN 0.261 nan 8.210 nan 0.000 0.419 17 N N 0.265 118.976 118.700 0.019 0.000 2.336 17 N HA -0.020 4.719 4.740 -0.002 0.000 0.177 17 N C 1.265 176.781 175.510 0.011 0.000 1.018 17 N CA 0.972 54.030 53.050 0.014 0.000 0.878 17 N CB -0.077 38.415 38.487 0.008 0.000 0.997 17 N HN 0.319 nan 8.380 nan 0.000 0.433 18 N N -0.108 118.598 118.700 0.010 0.000 2.197 18 N HA 0.090 4.829 4.740 -0.002 0.000 0.201 18 N C 0.668 176.187 175.510 0.015 0.000 1.148 18 N CA -0.025 53.031 53.050 0.009 0.000 0.883 18 N CB 1.072 39.562 38.487 0.005 0.000 1.012 18 N HN 0.039 nan 8.380 nan 0.000 0.507 19 G N 0.947 109.761 108.800 0.022 0.000 2.544 19 G HA2 0.429 4.388 3.960 -0.002 0.000 0.242 19 G HA3 0.429 4.388 3.960 -0.002 0.000 0.242 19 G C -0.170 174.746 174.900 0.026 0.000 1.247 19 G CA -0.233 44.886 45.100 0.031 0.000 0.840 19 G HN 0.081 nan 8.290 nan 0.000 0.578 20 I N 0.680 121.266 120.570 0.028 0.000 2.354 20 I HA 0.173 4.342 4.170 -0.002 0.000 0.292 20 I C 0.692 176.820 176.117 0.017 0.000 0.989 20 I CA -0.370 60.941 61.300 0.018 0.000 1.188 20 I CB 1.898 39.911 38.000 0.022 0.000 1.342 20 I HN 0.323 nan 8.210 nan 0.000 0.457 21 S N 3.720 119.419 115.700 -0.001 0.000 2.549 21 S HA -0.017 4.452 4.470 -0.002 0.000 0.283 21 S C 1.070 175.670 174.600 0.000 0.000 1.320 21 S CA -0.575 57.619 58.200 -0.010 0.000 1.058 21 S CB 0.420 63.594 63.200 -0.043 0.000 0.882 21 S HN 0.755 nan 8.310 nan 0.000 0.498 22 D N 3.001 123.424 120.400 0.038 0.000 2.350 22 D HA -0.130 4.509 4.640 -0.002 0.000 0.216 22 D C 1.246 177.617 176.300 0.118 0.000 0.968 22 D CA 0.551 54.632 54.000 0.135 0.000 0.894 22 D CB -0.202 40.658 40.800 0.102 0.000 0.909 22 D HN 0.646 nan 8.370 nan 0.000 0.520 23 E N 1.358 121.501 120.200 -0.096 0.000 2.239 23 E HA -0.359 3.990 4.350 -0.002 0.000 0.240 23 E C 1.552 178.002 176.600 -0.250 0.000 1.079 23 E CA 3.006 59.185 56.400 -0.369 0.000 0.991 23 E CB -0.347 29.156 29.700 -0.328 0.000 0.863 23 E HN 0.583 nan 8.360 nan 0.000 0.491 24 E N -0.916 119.095 120.200 -0.315 0.000 2.433 24 E HA -0.205 4.144 4.350 -0.002 0.000 0.209 24 E C 0.083 176.318 176.600 -0.608 0.000 1.065 24 E CA 0.890 56.987 56.400 -0.505 0.000 0.863 24 E CB -0.402 28.865 29.700 -0.721 0.000 0.772 24 E HN 0.178 nan 8.360 nan 0.000 0.524 25 F N 0.242 120.183 119.950 -0.015 0.000 2.557 25 F HA 0.314 4.841 4.527 -0.001 0.000 0.336 25 F C 0.100 175.931 175.800 0.052 0.000 1.058 25 F CA -1.646 56.360 58.000 0.011 0.000 0.988 25 F CB 1.010 40.011 39.000 0.002 0.000 1.275 25 F HN -0.318 nan 8.300 nan 0.000 0.488 26 D N 1.372 121.928 120.400 0.261 0.000 2.741 26 D HA 0.247 4.886 4.640 -0.002 0.000 0.233 26 D C -0.209 176.141 176.300 0.083 0.000 1.160 26 D CA -0.010 54.075 54.000 0.142 0.000 1.003 26 D CB -0.071 40.785 40.800 0.093 0.000 1.064 26 D HN 0.338 nan 8.370 nan 0.000 0.503 27 V N -1.073 118.881 119.914 0.066 0.000 3.061 27 V HA 0.252 4.371 4.120 -0.002 0.000 0.306 27 V C 1.426 177.463 176.094 -0.095 0.000 1.118 27 V CA 0.232 62.487 62.300 -0.075 0.000 1.231 27 V CB 0.724 32.386 31.823 -0.268 0.000 0.956 27 V HN 0.364 nan 8.190 nan 0.000 0.499 28 R N 2.220 122.664 120.500 -0.093 0.000 2.175 28 R HA 0.219 4.558 4.340 -0.002 0.000 0.202 28 R C 1.349 177.594 176.300 -0.091 0.000 1.018 28 R CA 0.929 56.987 56.100 -0.070 0.000 1.029 28 R CB -1.372 28.904 30.300 -0.040 0.000 0.959 28 R HN 1.083 nan 8.270 nan 0.000 0.480 29 T N 0.974 115.457 114.554 -0.120 0.000 2.919 29 T HA 0.432 4.781 4.350 -0.002 0.000 0.302 29 T C -0.070 174.499 174.700 -0.218 0.000 1.031 29 T CA -0.083 61.946 62.100 -0.119 0.000 1.127 29 T CB 0.818 69.642 68.868 -0.073 0.000 0.952 29 T HN 0.649 nan 8.240 nan 0.000 0.540 30 K N 0.917 121.205 120.400 -0.185 0.000 2.533 30 K HA 0.420 4.739 4.320 -0.002 0.000 0.272 30 K C -0.708 175.805 176.600 -0.146 0.000 0.985 30 K CA -1.359 54.777 56.287 -0.252 0.000 0.876 30 K CB 1.289 33.718 32.500 -0.119 0.000 1.452 30 K HN 0.605 nan 8.250 nan 0.000 0.439 31 W N 0.963 122.287 121.300 0.041 0.000 1.549 31 W HA 0.025 4.685 4.660 -0.001 0.000 0.402 31 W C 0.611 177.149 176.519 0.032 0.000 1.923 31 W CA 0.381 57.755 57.345 0.047 0.000 2.123 31 W CB 0.101 29.592 29.460 0.051 0.000 1.614 31 W HN 0.797 nan 8.180 nan 0.000 0.858 32 D N -2.184 118.426 120.400 0.350 0.000 2.480 32 D HA 0.004 4.643 4.640 -0.002 0.000 0.276 32 D C 1.127 177.501 176.300 0.124 0.000 1.294 32 D CA 0.040 54.145 54.000 0.176 0.000 0.829 32 D CB 0.306 41.186 40.800 0.133 0.000 1.242 32 D HN 0.088 nan 8.370 nan 0.000 0.513 33 S N -0.538 115.243 115.700 0.135 0.000 2.502 33 S HA 0.049 4.518 4.470 -0.002 0.000 0.215 33 S C 0.467 175.115 174.600 0.080 0.000 1.009 33 S CA 0.570 58.813 58.200 0.073 0.000 0.908 33 S CB 0.275 63.490 63.200 0.026 0.000 0.801 33 S HN 0.325 nan 8.310 nan 0.000 0.505 34 D N -1.584 118.890 120.400 0.123 0.000 2.530 34 D HA 0.171 4.810 4.640 -0.002 0.000 0.290 34 D C 1.240 177.606 176.300 0.111 0.000 1.398 34 D CA 0.501 54.565 54.000 0.107 0.000 0.848 34 D CB -0.271 40.597 40.800 0.113 0.000 1.279 34 D HN 0.410 nan 8.370 nan 0.000 0.483 35 G N 2.181 111.055 108.800 0.123 0.000 2.343 35 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.264 35 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.264 35 G C 0.782 175.727 174.900 0.074 0.000 0.989 35 G CA 1.269 46.420 45.100 0.085 0.000 0.627 35 G HN 0.759 nan 8.290 nan 0.000 0.549 36 T N 0.983 115.608 114.554 0.118 0.000 2.822 36 T HA 0.411 4.760 4.350 -0.002 0.000 0.288 36 T C -1.924 172.784 174.700 0.014 0.000 0.991 36 T CA -0.383 61.780 62.100 0.105 0.000 1.176 36 T CB 0.953 69.931 68.868 0.184 0.000 0.951 36 T HN 0.231 nan 8.240 nan 0.000 0.526 37 P HA 0.270 nan 4.420 nan 0.000 0.261 37 P C -0.203 176.854 177.300 -0.405 0.000 1.183 37 P CA -0.063 62.899 63.100 -0.230 0.000 0.761 37 P CB 0.070 31.664 31.700 -0.176 0.000 0.785 38 A N 4.388 126.738 122.820 -0.784 0.000 2.388 38 A HA 0.328 4.647 4.320 -0.002 0.000 0.257 38 A C -0.059 177.046 177.584 -0.799 0.000 1.095 38 A CA 0.085 51.410 52.037 -1.187 0.000 0.791 38 A CB 0.009 17.630 19.000 -2.298 0.000 1.029 38 A HN 0.558 nan 8.150 nan 0.000 0.489 39 H N -0.110 118.783 119.070 -0.296 0.000 2.679 39 H HA 0.635 5.190 4.556 -0.001 0.000 0.367 39 H C 0.186 175.381 175.328 -0.223 0.000 1.162 39 H CA 0.393 56.301 56.048 -0.233 0.000 1.181 39 H CB 2.208 31.908 29.762 -0.104 0.000 1.693 39 H HN 0.885 nan 8.280 nan 0.000 0.538 40 T N 0.043 114.515 114.554 -0.136 0.000 2.883 40 T HA 0.723 5.072 4.350 -0.002 0.000 0.284 40 T C -0.682 174.000 174.700 -0.030 0.000 1.041 40 T CA -0.786 61.218 62.100 -0.159 0.000 1.007 40 T CB 1.376 69.985 68.868 -0.431 0.000 1.220 40 T HN 0.296 nan 8.240 nan 0.000 0.552 41 L N 1.362 122.596 121.223 0.018 0.000 2.370 41 L HA 0.798 5.137 4.340 -0.002 0.000 0.266 41 L C -0.362 176.555 176.870 0.078 0.000 1.002 41 L CA -0.655 54.212 54.840 0.044 0.000 0.818 41 L CB 2.604 44.699 42.059 0.060 0.000 1.325 41 L HN 1.104 nan 8.230 nan 0.000 0.418 42 S N 0.404 116.146 115.700 0.070 0.000 2.625 42 S HA 0.887 5.356 4.470 -0.002 0.000 0.271 42 S C -0.977 173.665 174.600 0.070 0.000 1.161 42 S CA -0.844 57.417 58.200 0.102 0.000 0.820 42 S CB 1.998 65.272 63.200 0.123 0.000 1.137 42 S HN 0.646 nan 8.310 nan 0.000 0.470 43 V N -1.557 118.401 119.914 0.073 0.000 3.007 43 V HA 0.780 4.899 4.120 -0.002 0.000 0.311 43 V C -1.049 175.075 176.094 0.050 0.000 1.120 43 V CA -1.023 61.305 62.300 0.048 0.000 0.980 43 V CB 1.302 33.144 31.823 0.033 0.000 1.033 43 V HN 0.970 nan 8.190 nan 0.000 0.429 44 I N 2.596 123.187 120.570 0.035 0.000 2.437 44 I HA 0.564 4.733 4.170 -0.002 0.000 0.298 44 I C 0.689 176.818 176.117 0.021 0.000 0.984 44 I CA -0.158 61.159 61.300 0.029 0.000 1.214 44 I CB 1.673 39.684 38.000 0.019 0.000 1.365 44 I HN 1.145 nan 8.210 nan 0.000 0.469 45 S N 4.247 119.960 115.700 0.021 0.000 3.349 45 S HA -0.139 4.330 4.470 -0.002 0.000 0.437 45 S C -0.591 174.020 174.600 0.017 0.000 0.771 45 S CA 0.551 58.759 58.200 0.015 0.000 1.354 45 S CB -0.634 62.567 63.200 0.002 0.000 1.126 45 S HN 0.570 nan 8.310 nan 0.000 0.687 46 K N 2.439 122.858 120.400 0.032 0.000 2.395 46 K HA 0.557 4.876 4.320 -0.002 0.000 0.247 46 K C -0.294 176.336 176.600 0.049 0.000 0.973 46 K CA -0.700 55.606 56.287 0.033 0.000 0.828 46 K CB 1.945 34.469 32.500 0.040 0.000 1.272 46 K HN 0.776 nan 8.250 nan 0.000 0.439 47 Q N 2.052 121.874 119.800 0.036 0.000 2.315 47 Q HA 0.437 4.776 4.340 -0.002 0.000 0.273 47 Q C -1.548 174.466 176.000 0.023 0.000 1.053 47 Q CA -0.467 55.363 55.803 0.044 0.000 0.817 47 Q CB 1.987 30.725 28.738 -0.001 0.000 1.326 47 Q HN 0.542 nan 8.270 nan 0.000 0.423 48 M N 3.249 122.891 119.600 0.071 0.000 2.181 48 M HA 0.522 5.001 4.480 -0.002 0.000 0.323 48 M C -0.914 175.277 176.300 -0.181 0.000 1.004 48 M CA -0.314 54.971 55.300 -0.026 0.000 0.941 48 M CB 1.857 34.605 32.600 0.247 0.000 1.579 48 M HN 0.429 nan 8.290 nan 0.000 0.427 49 R N 2.459 122.667 120.500 -0.486 0.000 2.711 49 R HA 0.781 5.120 4.340 -0.002 0.000 0.284 49 R C -1.619 174.182 176.300 -0.832 0.000 0.968 49 R CA -0.492 55.356 56.100 -0.419 0.000 0.924 49 R CB 1.964 32.135 30.300 -0.215 0.000 1.162 49 R HN 0.468 nan 8.270 nan 0.000 0.465 50 F N 0.447 120.444 119.950 0.079 0.000 2.561 50 F HA 0.147 4.673 4.527 -0.002 0.000 0.313 50 F C 0.535 176.419 175.800 0.140 0.000 1.126 50 F CA -1.061 57.023 58.000 0.140 0.000 0.918 50 F CB 1.770 40.907 39.000 0.229 0.000 1.199 50 F HN 0.593 nan 8.300 nan 0.000 0.444 51 D N -0.663 119.884 120.400 0.245 0.000 2.363 51 D HA -0.031 4.608 4.640 -0.002 0.000 0.220 51 D C 0.294 176.696 176.300 0.170 0.000 0.994 51 D CA 0.512 54.617 54.000 0.176 0.000 0.890 51 D CB -0.124 40.747 40.800 0.119 0.000 0.906 51 D HN 0.450 nan 8.370 nan 0.000 0.530 52 N N -1.061 117.764 118.700 0.209 0.000 2.862 52 N HA -0.162 4.577 4.740 -0.002 0.000 0.248 52 N C 0.368 175.933 175.510 0.090 0.000 1.116 52 N CA 0.929 54.059 53.050 0.133 0.000 0.727 52 N CB -1.703 36.837 38.487 0.088 0.000 1.083 52 N HN 0.407 nan 8.380 nan 0.000 0.555 53 S N -1.090 114.675 115.700 0.108 0.000 2.528 53 S HA 0.079 4.548 4.470 -0.002 0.000 0.219 53 S C 0.551 175.195 174.600 0.073 0.000 0.985 53 S CA 0.548 58.797 58.200 0.082 0.000 0.914 53 S CB 0.496 63.748 63.200 0.087 0.000 0.776 53 S HN 0.585 nan 8.310 nan 0.000 0.526 54 E N -0.577 119.673 120.200 0.084 0.000 2.437 54 E HA 0.510 4.859 4.350 -0.002 0.000 0.280 54 E C -1.690 174.928 176.600 0.030 0.000 1.044 54 E CA -1.142 55.294 56.400 0.060 0.000 0.826 54 E CB 1.283 31.033 29.700 0.082 0.000 1.358 54 E HN -0.112 nan 8.360 nan 0.000 0.459 55 V N 2.663 122.573 119.914 -0.006 0.000 2.470 55 V HA 0.224 4.343 4.120 -0.002 0.000 0.276 55 V C -1.945 174.111 176.094 -0.065 0.000 1.040 55 V CA -1.200 61.074 62.300 -0.043 0.000 1.008 55 V CB 0.904 32.708 31.823 -0.033 0.000 0.990 55 V HN 0.531 nan 8.190 nan 0.000 0.477 56 P HA 0.340 nan 4.420 nan 0.000 0.273 56 P C -0.738 176.394 177.300 -0.280 0.000 1.428 56 P CA 0.105 63.002 63.100 -0.337 0.000 0.995 56 P CB 0.596 31.784 31.700 -0.853 0.000 1.286 57 I N 3.091 123.582 120.570 -0.131 0.000 2.692 57 I HA 0.259 4.428 4.170 -0.002 0.000 0.293 57 I C -0.944 175.243 176.117 0.117 0.000 1.200 57 I CA -1.333 59.842 61.300 -0.208 0.000 1.036 57 I CB 1.999 39.740 38.000 -0.430 0.000 1.258 57 I HN 0.032 nan 8.210 nan 0.000 0.421 58 L N 5.488 126.839 121.223 0.212 0.000 2.485 58 L HA 0.208 4.547 4.340 -0.002 0.000 0.275 58 L C 1.100 178.163 176.870 0.321 0.000 1.207 58 L CA 0.712 55.731 54.840 0.299 0.000 0.855 58 L CB 0.977 43.132 42.059 0.160 0.000 1.114 58 L HN 0.872 nan 8.230 nan 0.000 0.485 59 T N -4.365 110.381 114.554 0.320 0.000 3.043 59 T HA -0.005 4.344 4.350 -0.002 0.000 0.272 59 T C 1.064 176.021 174.700 0.428 0.000 0.990 59 T CA 0.300 62.678 62.100 0.462 0.000 0.897 59 T CB 0.039 69.211 68.868 0.506 0.000 1.111 59 T HN 0.684 nan 8.240 nan 0.000 0.529 60 T N -0.341 114.358 114.554 0.241 0.000 3.163 60 T HA 0.391 4.740 4.350 -0.002 0.000 0.252 60 T C 0.100 174.899 174.700 0.166 0.000 1.056 60 T CA -0.391 61.818 62.100 0.182 0.000 0.947 60 T CB -0.428 68.501 68.868 0.101 0.000 1.016 60 T HN 0.750 nan 8.240 nan 0.000 0.554 61 K N -0.348 120.149 120.400 0.161 0.000 2.675 61 K HA 0.302 4.621 4.320 -0.002 0.000 0.280 61 K C -1.912 174.673 176.600 -0.026 0.000 0.993 61 K CA -0.977 55.353 56.287 0.071 0.000 0.863 61 K CB 1.067 33.614 32.500 0.078 0.000 1.438 61 K HN -0.094 nan 8.250 nan 0.000 0.389 62 K N 2.278 122.529 120.400 -0.249 0.000 2.218 62 K HA 0.364 4.683 4.320 -0.002 0.000 0.276 62 K C -0.890 175.663 176.600 -0.078 0.000 1.022 62 K CA -0.524 55.491 56.287 -0.453 0.000 0.946 62 K CB 1.468 33.489 32.500 -0.798 0.000 1.000 62 K HN 0.431 nan 8.250 nan 0.000 0.468 63 V N 1.914 121.869 119.914 0.068 0.000 2.881 63 V HA 0.299 4.418 4.120 -0.002 0.000 0.316 63 V C 0.279 176.478 176.094 0.175 0.000 1.070 63 V CA -0.725 61.636 62.300 0.101 0.000 0.976 63 V CB 1.645 33.455 31.823 -0.021 0.000 1.038 63 V HN 0.910 nan 8.190 nan 0.000 0.446 64 A N 3.623 126.594 122.820 0.252 0.000 2.810 64 A HA 0.042 4.361 4.320 -0.002 0.000 0.247 64 A C 1.365 179.058 177.584 0.182 0.000 1.576 64 A CA -0.161 52.027 52.037 0.251 0.000 1.294 64 A CB -0.910 18.330 19.000 0.401 0.000 0.976 64 A HN 1.080 nan 8.150 nan 0.000 0.631 65 W N 0.357 121.652 121.300 -0.008 0.000 2.296 65 W HA -0.237 4.422 4.660 -0.001 0.000 0.296 65 W C 0.923 177.518 176.519 0.125 0.000 1.220 65 W CA 1.607 58.896 57.345 -0.094 0.000 1.223 65 W CB -0.359 28.924 29.460 -0.295 0.000 1.139 65 W HN 0.374 nan 8.180 nan 0.000 0.534 66 K N 0.520 120.345 120.400 -0.959 0.000 2.044 66 K HA -0.047 4.272 4.320 -0.002 0.000 0.204 66 K C 2.166 178.588 176.600 -0.298 0.000 1.045 66 K CA 2.084 57.808 56.287 -0.938 0.000 0.951 66 K CB -0.774 31.130 32.500 -0.993 0.000 0.738 66 K HN 0.050 nan 8.250 nan 0.000 0.443 67 T N 1.536 116.023 114.554 -0.111 0.000 2.849 67 T HA -0.122 4.227 4.350 -0.002 0.000 0.270 67 T C 1.895 176.745 174.700 0.250 0.000 1.066 67 T CA 1.225 63.384 62.100 0.098 0.000 1.130 67 T CB -0.136 68.845 68.868 0.189 0.000 0.864 67 T HN 0.256 nan 8.240 nan 0.000 0.481 68 A N 1.302 124.217 122.820 0.159 0.000 1.872 68 A HA 0.102 4.421 4.320 -0.002 0.000 0.214 68 A C 2.285 179.758 177.584 -0.186 0.000 1.187 68 A CA 0.922 52.787 52.037 -0.287 0.000 0.614 68 A CB -0.643 18.044 19.000 -0.522 0.000 0.826 68 A HN 0.490 nan 8.150 nan 0.000 0.442 69 I N -0.731 119.759 120.570 -0.135 0.000 2.439 69 I HA -0.211 3.958 4.170 -0.002 0.000 0.251 69 I C 2.466 178.514 176.117 -0.116 0.000 1.139 69 I CA 1.153 62.314 61.300 -0.231 0.000 1.438 69 I CB -0.192 37.635 38.000 -0.290 0.000 1.085 69 I HN 0.304 nan 8.210 nan 0.000 0.427 70 K N 0.652 121.024 120.400 -0.046 0.000 2.032 70 K HA -0.269 4.050 4.320 -0.002 0.000 0.209 70 K C 2.027 178.653 176.600 0.042 0.000 1.048 70 K CA 1.845 58.131 56.287 -0.001 0.000 0.927 70 K CB -0.181 32.305 32.500 -0.024 0.000 0.712 70 K HN 0.323 nan 8.250 nan 0.000 0.441 71 E N 0.941 121.192 120.200 0.084 0.000 2.268 71 E HA -0.193 4.156 4.350 -0.002 0.000 0.195 71 E C 1.960 178.689 176.600 0.215 0.000 0.995 71 E CA 0.502 57.002 56.400 0.167 0.000 0.836 71 E CB 0.065 29.955 29.700 0.317 0.000 0.763 71 E HN 0.128 nan 8.360 nan 0.000 0.491 72 L N 0.754 122.030 121.223 0.088 0.000 2.072 72 L HA -0.093 4.246 4.340 -0.002 0.000 0.205 72 L C 2.099 179.059 176.870 0.151 0.000 1.079 72 L CA 1.475 56.347 54.840 0.055 0.000 0.752 72 L CB -0.325 41.611 42.059 -0.205 0.000 0.906 72 L HN 0.217 nan 8.230 nan 0.000 0.436 73 L N -2.067 119.214 121.223 0.096 0.000 2.083 73 L HA -0.223 4.116 4.340 -0.002 0.000 0.209 73 L C 2.405 179.408 176.870 0.222 0.000 1.083 73 L CA 1.402 56.315 54.840 0.123 0.000 0.752 73 L CB -0.876 41.242 42.059 0.100 0.000 0.899 73 L HN 0.489 nan 8.230 nan 0.000 0.433 74 W N 1.456 122.761 121.300 0.010 0.000 2.333 74 W HA -0.198 4.460 4.660 -0.003 0.000 0.316 74 W C 2.296 178.819 176.519 0.006 0.000 1.215 74 W CA 1.588 58.916 57.345 -0.029 0.000 1.278 74 W CB -0.270 29.106 29.460 -0.139 0.000 1.154 74 W HN -0.028 nan 8.180 nan 0.000 0.486 75 I N -1.528 119.075 120.570 0.054 0.000 2.193 75 I HA -0.227 3.942 4.170 -0.002 0.000 0.240 75 I C 1.948 178.028 176.117 -0.062 0.000 1.084 75 I CA 1.561 62.782 61.300 -0.132 0.000 1.365 75 I CB -0.952 37.067 38.000 0.032 0.000 1.064 75 I HN -0.037 nan 8.210 nan 0.000 0.410 76 W N 0.551 121.896 121.300 0.074 0.000 2.640 76 W HA 0.061 4.721 4.660 0.001 0.000 0.268 76 W C 2.639 179.331 176.519 0.288 0.000 1.263 76 W CA 0.233 57.683 57.345 0.175 0.000 1.344 76 W CB -0.123 29.469 29.460 0.220 0.000 1.093 76 W HN 0.111 nan 8.180 nan 0.000 0.603 77 Q N -0.156 119.871 119.800 0.379 0.000 2.159 77 Q HA -0.043 4.296 4.340 -0.002 0.000 0.194 77 Q C 2.043 178.230 176.000 0.311 0.000 0.968 77 Q CA 0.794 56.770 55.803 0.288 0.000 0.837 77 Q CB -0.195 28.574 28.738 0.051 0.000 0.920 77 Q HN 0.092 nan 8.270 nan 0.000 0.485 78 L N 0.960 122.299 121.223 0.194 0.000 2.240 78 L HA -0.002 4.337 4.340 -0.002 0.000 0.211 78 L C 0.427 177.318 176.870 0.036 0.000 1.106 78 L CA 1.230 56.148 54.840 0.130 0.000 0.793 78 L CB -0.536 41.612 42.059 0.147 0.000 0.927 78 L HN 0.368 nan 8.230 nan 0.000 0.446 79 K N 0.598 120.984 120.400 -0.022 0.000 3.156 79 K HA -0.175 4.144 4.320 -0.002 0.000 0.266 79 K C 0.370 176.847 176.600 -0.206 0.000 0.966 79 K CA 0.478 56.691 56.287 -0.124 0.000 0.719 79 K CB -1.504 30.970 32.500 -0.044 0.000 1.333 79 K HN 0.290 nan 8.250 nan 0.000 0.468 80 S N 0.672 116.143 115.700 -0.382 0.000 2.593 80 S HA 0.475 4.944 4.470 -0.002 0.000 0.297 80 S C 0.809 174.996 174.600 -0.689 0.000 1.112 80 S CA -0.445 57.533 58.200 -0.369 0.000 1.043 80 S CB 0.955 64.067 63.200 -0.148 0.000 1.054 80 S HN 0.394 nan 8.310 nan 0.000 0.516 81 N N 2.018 120.558 118.700 -0.266 0.000 2.181 81 N HA 0.103 4.842 4.740 -0.002 0.000 0.207 81 N C -0.547 175.051 175.510 0.147 0.000 1.182 81 N CA -0.239 52.702 53.050 -0.182 0.000 0.893 81 N CB -0.331 38.160 38.487 0.007 0.000 1.032 81 N HN 0.575 nan 8.380 nan 0.000 0.513 82 D N 0.724 121.255 120.400 0.217 0.000 2.348 82 D HA 0.096 4.735 4.640 -0.002 0.000 0.253 82 D C 1.224 177.798 176.300 0.457 0.000 1.161 82 D CA -0.311 53.858 54.000 0.282 0.000 0.876 82 D CB 1.707 42.624 40.800 0.195 0.000 1.160 82 D HN -0.153 nan 8.370 nan 0.000 0.459 83 V N 4.246 124.351 119.914 0.318 0.000 2.626 83 V HA -0.187 3.933 4.120 -0.002 0.000 0.252 83 V C 2.049 178.119 176.094 -0.041 0.000 1.067 83 V CA 1.104 63.483 62.300 0.131 0.000 1.081 83 V CB -0.655 31.253 31.823 0.141 0.000 0.686 83 V HN 0.608 nan 8.190 nan 0.000 0.468 84 N N 0.574 119.296 118.700 0.035 0.000 2.094 84 N HA -0.207 4.532 4.740 -0.002 0.000 0.191 84 N C 1.591 177.070 175.510 -0.052 0.000 1.023 84 N CA 1.787 54.830 53.050 -0.012 0.000 0.857 84 N CB -0.392 38.115 38.487 0.033 0.000 1.013 84 N HN 0.463 nan 8.380 nan 0.000 0.426 85 D N 0.829 121.245 120.400 0.027 0.000 2.123 85 D HA -0.114 4.525 4.640 -0.002 0.000 0.196 85 D C 1.993 178.164 176.300 -0.215 0.000 0.992 85 D CA 0.476 54.495 54.000 0.031 0.000 0.833 85 D CB -0.180 40.795 40.800 0.292 0.000 0.954 85 D HN 0.154 nan 8.370 nan 0.000 0.455 86 L N 0.479 121.343 121.223 -0.599 0.000 2.395 86 L HA 0.022 4.361 4.340 -0.002 0.000 0.218 86 L C 1.462 178.002 176.870 -0.549 0.000 1.130 86 L CA 1.166 55.438 54.840 -0.947 0.000 0.826 86 L CB -0.186 40.751 42.059 -1.870 0.000 0.941 86 L HN -0.041 nan 8.230 nan 0.000 0.451 87 N N -1.285 117.167 118.700 -0.413 0.000 2.376 87 N HA -0.090 4.649 4.740 -0.002 0.000 0.177 87 N C 1.755 177.111 175.510 -0.258 0.000 1.024 87 N CA 0.673 53.476 53.050 -0.412 0.000 0.893 87 N CB -0.020 38.272 38.487 -0.325 0.000 0.980 87 N HN 0.336 nan 8.380 nan 0.000 0.439 88 M N 0.327 119.822 119.600 -0.175 0.000 2.374 88 M HA 0.016 4.495 4.480 -0.002 0.000 0.264 88 M C 1.348 177.596 176.300 -0.087 0.000 1.067 88 M CA 1.164 56.407 55.300 -0.093 0.000 1.103 88 M CB 0.225 32.794 32.600 -0.051 0.000 1.402 88 M HN 0.146 nan 8.290 nan 0.000 0.444 89 M N -1.433 118.087 119.600 -0.132 0.000 2.561 89 M HA 0.194 4.674 4.480 -0.002 0.000 0.238 89 M C 1.272 177.519 176.300 -0.089 0.000 1.131 89 M CA 0.861 56.102 55.300 -0.098 0.000 1.046 89 M CB 0.243 32.773 32.600 -0.117 0.000 1.532 89 M HN 0.536 nan 8.290 nan 0.000 0.497 90 G N 0.710 109.445 108.800 -0.109 0.000 2.194 90 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.236 90 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.236 90 G C 0.111 174.985 174.900 -0.043 0.000 0.987 90 G CA -0.220 44.853 45.100 -0.046 0.000 0.635 90 G HN 0.312 nan 8.290 nan 0.000 0.520 91 V N 1.592 121.416 119.914 -0.150 0.000 2.498 91 V HA 0.508 4.627 4.120 -0.002 0.000 0.279 91 V C 1.101 177.063 176.094 -0.220 0.000 1.048 91 V CA -0.223 62.011 62.300 -0.109 0.000 0.967 91 V CB 1.428 33.170 31.823 -0.135 0.000 0.988 91 V HN 0.357 nan 8.190 nan 0.000 0.473 92 H N 3.850 122.929 119.070 0.015 0.000 3.241 92 H HA 0.168 4.723 4.556 -0.002 0.000 0.260 92 H C 1.790 177.188 175.328 0.116 0.000 1.084 92 H CA 0.429 56.502 56.048 0.042 0.000 1.203 92 H CB 0.844 30.617 29.762 0.018 0.000 1.524 92 H HN 0.760 nan 8.280 nan 0.000 0.521 93 I N -2.204 118.516 120.570 0.250 0.000 3.330 93 I HA -0.127 4.042 4.170 -0.002 0.000 0.298 93 I C 0.839 177.120 176.117 0.274 0.000 1.317 93 I CA 0.960 62.391 61.300 0.217 0.000 1.334 93 I CB -0.492 37.594 38.000 0.145 0.000 1.031 93 I HN 0.025 nan 8.210 nan 0.000 0.547 94 W N 0.230 121.610 121.300 0.132 0.000 2.661 94 W HA 0.241 4.899 4.660 -0.003 0.000 0.288 94 W C 1.539 178.207 176.519 0.248 0.000 1.014 94 W CA -0.249 57.255 57.345 0.265 0.000 1.396 94 W CB 0.034 29.532 29.460 0.064 0.000 0.963 94 W HN 0.020 nan 8.180 nan 0.000 0.584 95 D N 0.410 120.994 120.400 0.307 0.000 2.254 95 D HA -0.273 4.366 4.640 -0.002 0.000 0.201 95 D C 1.741 178.094 176.300 0.088 0.000 0.998 95 D CA 1.579 55.691 54.000 0.188 0.000 0.885 95 D CB -0.220 40.682 40.800 0.171 0.000 0.915 95 D HN 0.274 nan 8.370 nan 0.000 0.460 96 Q N -1.248 118.528 119.800 -0.040 0.000 2.119 96 Q HA -0.081 4.258 4.340 -0.002 0.000 0.201 96 Q C 0.943 176.719 176.000 -0.373 0.000 0.972 96 Q CA 0.919 56.492 55.803 -0.385 0.000 0.847 96 Q CB 0.090 28.258 28.738 -0.950 0.000 0.903 96 Q HN 0.459 nan 8.270 nan 0.000 0.433 97 W N 1.510 122.847 121.300 0.061 0.000 3.305 97 W HA 0.234 4.892 4.660 -0.004 0.000 0.392 97 W C -0.004 176.599 176.519 0.140 0.000 1.121 97 W CA -0.466 56.931 57.345 0.088 0.000 1.909 97 W CB -0.112 29.399 29.460 0.084 0.000 1.065 97 W HN 0.035 nan 8.180 nan 0.000 0.714 98 K N 2.318 122.883 120.400 0.276 0.000 2.379 98 K HA 0.066 4.385 4.320 -0.002 0.000 0.284 98 K C 0.416 177.111 176.600 0.159 0.000 1.044 98 K CA 0.210 56.633 56.287 0.227 0.000 0.974 98 K CB 0.801 33.401 32.500 0.167 0.000 0.962 98 K HN 0.051 nan 8.250 nan 0.000 0.474 99 Q N 2.520 122.413 119.800 0.155 0.000 2.260 99 Q HA 0.013 4.352 4.340 -0.002 0.000 0.238 99 Q C 0.409 176.456 176.000 0.078 0.000 0.948 99 Q CA -0.413 55.453 55.803 0.106 0.000 0.895 99 Q CB 1.198 29.994 28.738 0.097 0.000 1.218 99 Q HN 0.622 nan 8.270 nan 0.000 0.470 100 E N 0.793 121.026 120.200 0.055 0.000 2.401 100 E HA -0.239 4.110 4.350 -0.002 0.000 0.204 100 E C 0.482 177.109 176.600 0.045 0.000 1.036 100 E CA 1.503 57.929 56.400 0.043 0.000 0.856 100 E CB -0.126 29.592 29.700 0.030 0.000 0.770 100 E HN 0.520 nan 8.360 nan 0.000 0.527 101 D N -2.234 118.198 120.400 0.054 0.000 2.433 101 D HA 0.177 4.816 4.640 -0.002 0.000 0.211 101 D C 1.381 177.723 176.300 0.069 0.000 1.114 101 D CA 0.464 54.496 54.000 0.053 0.000 0.837 101 D CB 0.240 41.067 40.800 0.045 0.000 0.984 101 D HN 0.147 nan 8.370 nan 0.000 0.505 102 G N 0.132 108.984 108.800 0.087 0.000 2.254 102 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.225 102 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.225 102 G C 0.585 175.576 174.900 0.152 0.000 1.003 102 G CA 0.418 45.583 45.100 0.108 0.000 0.622 102 G HN 0.831 nan 8.290 nan 0.000 0.507 103 T N -0.794 113.847 114.554 0.146 0.000 2.884 103 T HA 0.671 5.020 4.350 -0.002 0.000 0.277 103 T C 1.481 176.308 174.700 0.211 0.000 0.976 103 T CA -0.110 62.099 62.100 0.182 0.000 0.956 103 T CB 1.400 70.338 68.868 0.117 0.000 1.113 103 T HN 0.972 nan 8.240 nan 0.000 0.554 104 I N -1.181 119.538 120.570 0.248 0.000 3.891 104 I HA 0.588 4.757 4.170 -0.002 0.000 0.331 104 I C 1.175 177.400 176.117 0.179 0.000 1.406 104 I CA -0.510 60.962 61.300 0.286 0.000 1.139 104 I CB -0.940 37.318 38.000 0.430 0.000 1.056 104 I HN 1.123 nan 8.210 nan 0.000 0.399 105 G N 1.934 110.789 108.800 0.091 0.000 2.542 105 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.235 105 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.235 105 G C -0.208 174.658 174.900 -0.057 0.000 1.286 105 G CA -0.159 44.950 45.100 0.015 0.000 0.904 105 G HN 0.596 nan 8.290 nan 0.000 0.577 106 H N 1.591 120.449 119.070 -0.354 0.000 2.768 106 H HA 0.501 5.057 4.556 -0.000 0.000 0.228 106 H C 0.902 176.241 175.328 0.019 0.000 1.812 106 H CA 0.251 56.041 56.048 -0.430 0.000 1.273 106 H CB -0.396 29.157 29.762 -0.349 0.000 1.631 106 H HN 0.813 nan 8.280 nan 0.000 0.526 107 A N 0.073 122.997 122.820 0.174 0.000 2.483 107 A HA 0.455 4.774 4.320 -0.002 0.000 0.286 107 A C -0.594 177.099 177.584 0.182 0.000 1.207 107 A CA -0.688 51.432 52.037 0.137 0.000 0.764 107 A CB 1.129 20.236 19.000 0.178 0.000 1.341 107 A HN 0.432 nan 8.150 nan 0.000 0.428 108 Y N -1.192 119.125 120.300 0.029 0.000 2.782 108 Y HA -0.438 4.111 4.550 -0.003 0.000 0.470 108 Y C 2.333 178.111 175.900 -0.204 0.000 1.120 108 Y CA 2.320 60.379 58.100 -0.068 0.000 2.770 108 Y CB -1.559 36.863 38.460 -0.064 0.000 1.147 108 Y HN 1.082 nan 8.280 nan 0.000 0.619 109 G N -0.965 107.739 108.800 -0.161 0.000 2.475 109 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.220 109 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.220 109 G C 1.285 176.074 174.900 -0.184 0.000 1.125 109 G CA 1.142 46.066 45.100 -0.292 0.000 0.755 109 G HN 0.543 nan 8.290 nan 0.000 0.565 110 F N 0.573 120.390 119.950 -0.222 0.000 2.451 110 F HA 0.026 4.553 4.527 0.000 0.000 0.299 110 F C 2.547 178.236 175.800 -0.186 0.000 1.101 110 F CA 1.239 59.122 58.000 -0.195 0.000 1.436 110 F CB 0.261 39.151 39.000 -0.182 0.000 1.074 110 F HN 0.082 nan 8.300 nan 0.000 0.553 111 Q N 0.043 119.731 119.800 -0.187 0.000 2.250 111 Q HA 0.094 4.433 4.340 -0.002 0.000 0.200 111 Q C 2.289 178.122 176.000 -0.278 0.000 0.941 111 Q CA 0.946 56.610 55.803 -0.233 0.000 0.872 111 Q CB -0.150 28.515 28.738 -0.122 0.000 0.965 111 Q HN 0.479 nan 8.270 nan 0.000 0.480 112 L N -0.875 120.179 121.223 -0.281 0.000 2.270 112 L HA 0.051 4.390 4.340 -0.002 0.000 0.210 112 L C 2.017 178.769 176.870 -0.196 0.000 1.104 112 L CA 0.895 55.583 54.840 -0.252 0.000 0.804 112 L CB -0.258 41.605 42.059 -0.327 0.000 0.937 112 L HN 0.198 nan 8.230 nan 0.000 0.450 113 G N -0.519 108.134 108.800 -0.245 0.000 2.511 113 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.217 113 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.217 113 G C 0.693 175.442 174.900 -0.250 0.000 1.133 113 G CA -0.251 44.724 45.100 -0.208 0.000 0.792 113 G HN 0.164 nan 8.290 nan 0.000 0.539 114 K N 1.595 121.777 120.400 -0.364 0.000 2.466 114 K HA 0.017 4.336 4.320 -0.002 0.000 0.278 114 K C -0.051 176.430 176.600 -0.198 0.000 1.048 114 K CA 0.313 56.396 56.287 -0.340 0.000 1.088 114 K CB 0.465 32.737 32.500 -0.380 0.000 0.884 114 K HN 0.021 nan 8.250 nan 0.000 0.478 115 K N 3.681 123.987 120.400 -0.156 0.000 2.155 115 K HA 0.003 4.322 4.320 -0.002 0.000 0.240 115 K C 0.188 176.728 176.600 -0.100 0.000 1.193 115 K CA 0.004 56.229 56.287 -0.103 0.000 1.104 115 K CB -0.131 32.321 32.500 -0.080 0.000 1.558 115 K HN 0.574 nan 8.250 nan 0.000 0.313 116 N N 0.052 118.684 118.700 -0.114 0.000 2.236 116 N HA -0.017 4.722 4.740 -0.002 0.000 0.196 116 N C 0.023 175.456 175.510 -0.128 0.000 1.114 116 N CA -0.138 52.844 53.050 -0.114 0.000 0.859 116 N CB 0.468 38.882 38.487 -0.123 0.000 0.982 116 N HN 0.039 nan 8.380 nan 0.000 0.493 117 R N 0.199 120.617 120.500 -0.138 0.000 2.668 117 R HA 0.474 4.813 4.340 -0.002 0.000 0.279 117 R C -0.715 175.536 176.300 -0.082 0.000 0.976 117 R CA -0.598 55.388 56.100 -0.191 0.000 0.978 117 R CB 1.199 31.253 30.300 -0.410 0.000 1.133 117 R HN 0.032 nan 8.270 nan 0.000 0.484 118 S N 1.973 117.635 115.700 -0.064 0.000 2.438 118 S HA 0.438 4.907 4.470 -0.002 0.000 0.293 118 S C -0.181 174.458 174.600 0.064 0.000 1.141 118 S CA -0.680 57.517 58.200 -0.005 0.000 1.080 118 S CB 0.653 63.844 63.200 -0.014 0.000 0.978 118 S HN 0.448 nan 8.310 nan 0.000 0.479 119 L N 4.374 125.621 121.223 0.041 0.000 2.485 119 L HA 0.441 4.780 4.340 -0.002 0.000 0.260 119 L C -0.858 175.985 176.870 -0.044 0.000 0.998 119 L CA -0.114 54.732 54.840 0.010 0.000 0.883 119 L CB 0.241 42.302 42.059 0.002 0.000 1.196 119 L HN 0.640 nan 8.230 nan 0.000 0.443 120 N N 3.716 122.391 118.700 -0.041 0.000 2.699 120 N HA -0.178 4.561 4.740 -0.002 0.000 0.257 120 N C 0.823 176.318 175.510 -0.025 0.000 1.077 120 N CA 1.172 54.199 53.050 -0.039 0.000 0.702 120 N CB -1.131 37.319 38.487 -0.062 0.000 0.886 120 N HN 1.147 nan 8.380 nan 0.000 0.549 121 G N -0.175 108.616 108.800 -0.016 0.000 2.321 121 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.287 121 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.287 121 G C -0.243 174.647 174.900 -0.016 0.000 1.018 121 G CA 1.045 46.137 45.100 -0.014 0.000 0.855 121 G HN 0.761 nan 8.290 nan 0.000 0.507 122 E N -0.372 119.818 120.200 -0.017 0.000 2.343 122 E HA 0.189 4.538 4.350 -0.002 0.000 0.288 122 E C 0.026 176.616 176.600 -0.015 0.000 0.907 122 E CA -0.821 55.568 56.400 -0.018 0.000 0.792 122 E CB 0.843 30.531 29.700 -0.020 0.000 1.275 122 E HN 0.225 nan 8.360 nan 0.000 0.402 123 K N 1.259 121.648 120.400 -0.020 0.000 2.380 123 K HA 0.323 4.643 4.320 -0.002 0.000 0.267 123 K C -0.230 176.360 176.600 -0.017 0.000 0.990 123 K CA -0.073 56.200 56.287 -0.024 0.000 0.946 123 K CB 1.342 33.820 32.500 -0.036 0.000 0.937 123 K HN 0.234 nan 8.250 nan 0.000 0.491 124 V N 1.145 121.052 119.914 -0.012 0.000 3.232 124 V HA 0.077 4.197 4.120 -0.002 0.000 0.303 124 V C -1.532 174.557 176.094 -0.008 0.000 1.311 124 V CA -0.883 61.420 62.300 0.006 0.000 1.061 124 V CB 2.600 34.456 31.823 0.056 0.000 1.085 124 V HN 0.984 nan 8.190 nan 0.000 0.447 125 D N 0.814 121.214 120.400 -0.000 0.000 2.332 125 D HA 0.353 4.993 4.640 -0.002 0.000 0.252 125 D C 0.736 177.050 176.300 0.024 0.000 1.050 125 D CA -0.456 53.528 54.000 -0.027 0.000 0.970 125 D CB 0.895 41.664 40.800 -0.051 0.000 1.141 125 D HN 0.481 nan 8.370 nan 0.000 0.485 126 Q N -0.216 119.572 119.800 -0.019 0.000 2.082 126 Q HA -0.213 4.126 4.340 -0.002 0.000 0.211 126 Q C 2.036 178.094 176.000 0.096 0.000 1.002 126 Q CA 2.014 57.832 55.803 0.025 0.000 0.868 126 Q CB -0.374 28.346 28.738 -0.031 0.000 0.931 126 Q HN 0.479 nan 8.270 nan 0.000 0.414 127 V N 0.933 120.891 119.914 0.073 0.000 2.515 127 V HA -0.210 3.909 4.120 -0.002 0.000 0.250 127 V C 1.520 177.649 176.094 0.057 0.000 1.058 127 V CA 1.850 64.201 62.300 0.086 0.000 1.064 127 V CB -0.399 31.510 31.823 0.144 0.000 0.675 127 V HN 0.278 nan 8.190 nan 0.000 0.461 128 D N -1.548 118.922 120.400 0.117 0.000 2.194 128 D HA -0.112 4.527 4.640 -0.002 0.000 0.204 128 D C 1.859 178.224 176.300 0.108 0.000 0.964 128 D CA 0.844 54.918 54.000 0.124 0.000 0.846 128 D CB -0.052 40.819 40.800 0.119 0.000 0.962 128 D HN 0.533 nan 8.370 nan 0.000 0.490 129 Y N 0.647 120.950 120.300 0.004 0.000 2.184 129 Y HA -0.106 4.444 4.550 -0.001 0.000 0.290 129 Y C 2.028 177.934 175.900 0.010 0.000 1.129 129 Y CA 0.876 58.981 58.100 0.007 0.000 1.144 129 Y CB -0.307 38.150 38.460 -0.005 0.000 0.995 129 Y HN -0.072 nan 8.280 nan 0.000 0.513 130 L N 0.206 121.500 121.223 0.118 0.000 2.079 130 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 130 L C 1.952 178.702 176.870 -0.201 0.000 1.081 130 L CA 1.665 56.486 54.840 -0.032 0.000 0.752 130 L CB -0.904 41.113 42.059 -0.069 0.000 0.896 130 L HN 0.342 nan 8.230 nan 0.000 0.433 131 L N -1.431 119.683 121.223 -0.182 0.000 1.988 131 L HA -0.240 4.099 4.340 -0.002 0.000 0.207 131 L C 2.704 179.492 176.870 -0.136 0.000 1.071 131 L CA 1.721 56.438 54.840 -0.206 0.000 0.744 131 L CB -1.265 40.706 42.059 -0.147 0.000 0.893 131 L HN 0.434 nan 8.230 nan 0.000 0.433 132 H N 0.396 119.366 119.070 -0.166 0.000 2.319 132 H HA -0.180 4.375 4.556 -0.001 0.000 0.299 132 H C 2.243 177.469 175.328 -0.169 0.000 1.092 132 H CA 1.723 57.681 56.048 -0.150 0.000 1.302 132 H CB 0.184 29.855 29.762 -0.152 0.000 1.373 132 H HN 0.302 nan 8.280 nan 0.000 0.497 133 Q N 0.694 120.455 119.800 -0.064 0.000 2.181 133 Q HA -0.092 4.247 4.340 -0.002 0.000 0.205 133 Q C 2.868 178.841 176.000 -0.045 0.000 0.980 133 Q CA 0.579 56.347 55.803 -0.058 0.000 0.862 133 Q CB -0.478 28.173 28.738 -0.144 0.000 0.905 133 Q HN 0.517 nan 8.270 nan 0.000 0.429 134 L N 0.394 121.521 121.223 -0.159 0.000 2.131 134 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 134 L C 1.546 178.345 176.870 -0.118 0.000 1.092 134 L CA 1.379 56.057 54.840 -0.270 0.000 0.759 134 L CB -0.044 41.786 42.059 -0.382 0.000 0.903 134 L HN 0.260 nan 8.230 nan 0.000 0.435 135 K N -1.836 118.511 120.400 -0.088 0.000 2.358 135 K HA 0.140 4.459 4.320 -0.002 0.000 0.200 135 K C 0.734 177.285 176.600 -0.081 0.000 1.030 135 K CA 0.172 56.451 56.287 -0.013 0.000 1.097 135 K CB 0.310 32.769 32.500 -0.068 0.000 0.862 135 K HN 0.212 nan 8.250 nan 0.000 0.534 136 N N 0.463 119.089 118.700 -0.124 0.000 2.118 136 N HA 0.084 4.823 4.740 -0.002 0.000 0.226 136 N C -0.698 174.817 175.510 0.009 0.000 1.305 136 N CA -0.064 52.933 53.050 -0.089 0.000 0.890 136 N CB 0.727 39.096 38.487 -0.197 0.000 1.118 136 N HN 0.082 nan 8.380 nan 0.000 0.511 137 N N 0.332 119.054 118.700 0.036 0.000 2.635 137 N HA 0.108 4.847 4.740 -0.002 0.000 0.252 137 N C -2.426 173.186 175.510 0.170 0.000 1.589 137 N CA -1.168 51.934 53.050 0.087 0.000 0.828 137 N CB 1.003 39.535 38.487 0.076 0.000 1.403 137 N HN -0.067 nan 8.380 nan 0.000 0.518 138 P HA -0.158 nan 4.420 nan 0.000 0.215 138 P C 1.568 178.996 177.300 0.213 0.000 1.157 138 P CA 1.222 64.369 63.100 0.078 0.000 0.863 138 P CB 0.108 31.828 31.700 0.034 0.000 0.787 139 S N -0.326 115.466 115.700 0.154 0.000 2.440 139 S HA -0.100 4.369 4.470 -0.002 0.000 0.238 139 S C 1.327 176.003 174.600 0.127 0.000 1.010 139 S CA 0.642 58.924 58.200 0.137 0.000 0.972 139 S CB -1.420 61.834 63.200 0.090 0.000 0.774 139 S HN 0.204 nan 8.310 nan 0.000 0.501 140 S N 1.124 116.876 115.700 0.087 0.000 2.573 140 S HA 0.045 4.514 4.470 -0.002 0.000 0.297 140 S C 0.503 174.956 174.600 -0.246 0.000 1.280 140 S CA -0.220 57.899 58.200 -0.135 0.000 1.061 140 S CB 0.085 63.099 63.200 -0.310 0.000 0.812 140 S HN 0.613 nan 8.310 nan 0.000 0.500 141 R N 3.223 123.636 120.500 -0.146 0.000 2.893 141 R HA 0.273 4.612 4.340 -0.002 0.000 0.317 141 R C 0.850 177.074 176.300 -0.127 0.000 1.239 141 R CA -0.061 56.002 56.100 -0.063 0.000 1.128 141 R CB 0.207 30.522 30.300 0.026 0.000 1.377 141 R HN 0.549 nan 8.270 nan 0.000 0.583 142 R N -0.723 119.598 120.500 -0.298 0.000 2.541 142 R HA 0.123 4.462 4.340 -0.002 0.000 0.332 142 R C -0.338 175.894 176.300 -0.113 0.000 0.951 142 R CA -0.233 55.767 56.100 -0.166 0.000 1.136 142 R CB 0.607 30.850 30.300 -0.095 0.000 1.449 142 R HN 0.283 nan 8.270 nan 0.000 0.531 143 H N 1.706 120.797 119.070 0.035 0.000 3.643 143 H HA 0.032 4.587 4.556 -0.002 0.000 0.219 143 H C -0.108 175.299 175.328 0.131 0.000 1.120 143 H CA 0.822 56.911 56.048 0.070 0.000 1.448 143 H CB -0.559 29.228 29.762 0.041 0.000 1.639 143 H HN 0.146 nan 8.280 nan 0.000 0.574 144 I N 2.016 122.712 120.570 0.211 0.000 2.569 144 I HA 0.114 4.283 4.170 -0.002 0.000 0.290 144 I C 0.421 176.648 176.117 0.183 0.000 1.088 144 I CA -0.774 60.632 61.300 0.176 0.000 1.047 144 I CB 2.457 40.496 38.000 0.066 0.000 1.237 144 I HN 0.298 nan 8.210 nan 0.000 0.421 145 T N 3.798 118.494 114.554 0.236 0.000 2.859 145 T HA 0.747 5.096 4.350 -0.002 0.000 0.281 145 T C -0.664 174.095 174.700 0.099 0.000 1.005 145 T CA -0.587 61.632 62.100 0.198 0.000 1.025 145 T CB 1.782 70.871 68.868 0.368 0.000 0.977 145 T HN 0.465 nan 8.240 nan 0.000 0.458 146 M N 4.515 124.140 119.600 0.042 0.000 2.213 146 M HA 0.463 4.942 4.480 -0.002 0.000 0.286 146 M C -0.818 175.509 176.300 0.046 0.000 1.008 146 M CA -1.170 54.161 55.300 0.052 0.000 0.937 146 M CB 1.125 33.764 32.600 0.065 0.000 1.600 146 M HN 0.754 nan 8.290 nan 0.000 0.450 147 L N 2.721 124.006 121.223 0.102 0.000 2.253 147 L HA 0.154 4.493 4.340 -0.002 0.000 0.205 147 L C 0.484 177.423 176.870 0.115 0.000 1.078 147 L CA 0.148 55.014 54.840 0.042 0.000 0.805 147 L CB -0.053 41.997 42.059 -0.016 0.000 0.963 147 L HN 0.676 nan 8.230 nan 0.000 0.459 148 W N 3.525 124.879 121.300 0.089 0.000 2.611 148 W HA -0.065 4.596 4.660 0.002 0.000 0.444 148 W C 0.099 176.633 176.519 0.026 0.000 1.103 148 W CA 0.194 57.568 57.345 0.048 0.000 1.638 148 W CB -0.165 29.362 29.460 0.111 0.000 1.697 148 W HN 0.089 nan 8.180 nan 0.000 0.409 149 N N 7.005 125.624 118.700 -0.133 0.000 2.437 149 N HA 0.129 4.868 4.740 -0.002 0.000 0.243 149 N C -1.253 174.149 175.510 -0.181 0.000 1.041 149 N CA -2.107 50.893 53.050 -0.084 0.000 0.940 149 N CB 1.279 39.737 38.487 -0.048 0.000 1.133 149 N HN 0.153 nan 8.380 nan 0.000 0.506 150 P HA -0.080 nan 4.420 nan 0.000 0.222 150 P C 0.164 177.426 177.300 -0.064 0.000 1.147 150 P CA 0.980 64.045 63.100 -0.058 0.000 0.790 150 P CB 0.639 32.374 31.700 0.057 0.000 0.780 151 D N 0.275 120.651 120.400 -0.040 0.000 2.162 151 D HA -0.059 4.580 4.640 -0.002 0.000 0.203 151 D C 1.316 177.598 176.300 -0.030 0.000 0.967 151 D CA 1.012 54.999 54.000 -0.022 0.000 0.840 151 D CB -0.037 40.767 40.800 0.005 0.000 0.972 151 D HN 0.405 nan 8.370 nan 0.000 0.482 152 E N -0.066 120.113 120.200 -0.035 0.000 2.624 152 E HA 0.171 4.520 4.350 -0.002 0.000 0.210 152 E C 1.656 178.188 176.600 -0.113 0.000 0.997 152 E CA -0.168 56.218 56.400 -0.025 0.000 0.999 152 E CB 0.706 30.495 29.700 0.150 0.000 1.040 152 E HN 0.155 nan 8.360 nan 0.000 0.469 153 L N 0.919 122.023 121.223 -0.198 0.000 2.042 153 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 153 L C 1.434 178.179 176.870 -0.208 0.000 1.076 153 L CA 1.562 56.220 54.840 -0.303 0.000 0.749 153 L CB -0.041 41.771 42.059 -0.412 0.000 0.893 153 L HN 0.075 nan 8.230 nan 0.000 0.432 154 D N -0.629 119.678 120.400 -0.156 0.000 2.350 154 D HA -0.084 4.555 4.640 -0.002 0.000 0.216 154 D C 1.741 177.961 176.300 -0.134 0.000 0.968 154 D CA 0.939 54.867 54.000 -0.121 0.000 0.894 154 D CB 0.146 40.888 40.800 -0.097 0.000 0.909 154 D HN 0.321 nan 8.370 nan 0.000 0.520 155 A N -0.324 122.393 122.820 -0.171 0.000 2.267 155 A HA 0.211 4.530 4.320 -0.002 0.000 0.213 155 A C 0.715 178.188 177.584 -0.185 0.000 1.192 155 A CA -0.115 51.770 52.037 -0.254 0.000 0.851 155 A CB -0.123 18.585 19.000 -0.486 0.000 0.881 155 A HN 0.101 nan 8.150 nan 0.000 0.494 156 M N -0.776 118.763 119.600 -0.102 0.000 2.314 156 M HA 0.480 4.959 4.480 -0.002 0.000 0.342 156 M C 0.979 177.283 176.300 0.006 0.000 1.171 156 M CA -0.094 55.190 55.300 -0.026 0.000 1.098 156 M CB 1.331 33.910 32.600 -0.034 0.000 1.559 156 M HN 0.093 nan 8.290 nan 0.000 0.459 157 A N 2.954 125.820 122.820 0.077 0.000 2.235 157 A HA 0.377 4.696 4.320 -0.002 0.000 0.208 157 A C 0.094 177.758 177.584 0.133 0.000 1.172 157 A CA 0.403 52.516 52.037 0.127 0.000 0.786 157 A CB -0.507 18.614 19.000 0.201 0.000 0.804 157 A HN 0.687 nan 8.150 nan 0.000 0.479 158 L N -4.599 116.666 121.223 0.071 0.000 2.781 158 L HA 0.390 4.729 4.340 -0.002 0.000 0.256 158 L C -0.682 176.203 176.870 0.026 0.000 0.930 158 L CA -0.896 53.950 54.840 0.009 0.000 0.967 158 L CB 0.062 41.988 42.059 -0.221 0.000 1.551 158 L HN -0.038 nan 8.230 nan 0.000 0.445 159 T N 0.904 115.456 114.554 -0.002 0.000 2.779 159 T HA 0.561 4.910 4.350 -0.002 0.000 0.296 159 T C -2.219 172.536 174.700 0.093 0.000 0.938 159 T CA -0.960 61.128 62.100 -0.020 0.000 1.119 159 T CB 0.295 69.180 68.868 0.029 0.000 0.891 159 T HN 0.659 nan 8.240 nan 0.000 0.526 160 P HA 0.180 nan 4.420 nan 0.000 0.269 160 P C 0.160 177.586 177.300 0.210 0.000 1.209 160 P CA -0.500 62.642 63.100 0.070 0.000 0.776 160 P CB 0.790 32.268 31.700 -0.370 0.000 0.876 161 C N 1.431 120.903 119.300 0.285 0.000 3.096 161 C HA 0.036 4.495 4.460 -0.002 0.000 0.284 161 C C 1.143 176.311 174.990 0.296 0.000 1.379 161 C CA 0.225 59.389 59.018 0.244 0.000 1.686 161 C CB -0.317 27.578 27.740 0.259 0.000 2.129 161 C HN 0.337 nan 8.230 nan 0.000 0.586 162 V N 3.007 123.084 119.914 0.272 0.000 2.326 162 V HA 0.054 4.173 4.120 -0.002 0.000 0.249 162 V C 0.469 176.670 176.094 0.179 0.000 1.114 162 V CA 0.247 62.591 62.300 0.072 0.000 1.028 162 V CB -0.958 30.749 31.823 -0.193 0.000 1.170 162 V HN 0.650 nan 8.190 nan 0.000 0.494 163 Y N 2.645 122.929 120.300 -0.027 0.000 2.509 163 Y HA 0.473 5.022 4.550 -0.002 0.000 0.270 163 Y C 0.601 176.519 175.900 0.030 0.000 1.103 163 Y CA -0.774 57.340 58.100 0.022 0.000 1.278 163 Y CB -0.018 38.507 38.460 0.108 0.000 1.087 163 Y HN 0.609 nan 8.280 nan 0.000 0.542 164 E N 0.041 119.949 120.200 -0.487 0.000 2.456 164 E HA 0.693 5.042 4.350 -0.002 0.000 0.276 164 E C -0.962 175.502 176.600 -0.227 0.000 0.981 164 E CA -0.791 55.413 56.400 -0.328 0.000 0.814 164 E CB 2.142 31.542 29.700 -0.499 0.000 1.382 164 E HN 0.127 nan 8.360 nan 0.000 0.459 165 T N -1.799 112.703 114.554 -0.087 0.000 2.885 165 T HA 0.456 4.805 4.350 -0.002 0.000 0.322 165 T C -1.180 173.447 174.700 -0.122 0.000 1.387 165 T CA -0.964 61.053 62.100 -0.137 0.000 1.041 165 T CB 1.657 70.512 68.868 -0.022 0.000 1.287 165 T HN 0.468 nan 8.240 nan 0.000 0.491 166 Q N 1.405 121.025 119.800 -0.300 0.000 2.275 166 Q HA 0.404 4.743 4.340 -0.002 0.000 0.266 166 Q C -1.795 173.886 176.000 -0.532 0.000 1.002 166 Q CA -0.599 55.032 55.803 -0.285 0.000 0.761 166 Q CB 1.682 30.259 28.738 -0.269 0.000 1.255 166 Q HN 0.755 nan 8.270 nan 0.000 0.446 167 W N 2.275 123.351 121.300 -0.372 0.000 2.509 167 W HA 0.567 5.226 4.660 -0.002 0.000 0.351 167 W C -0.611 175.592 176.519 -0.526 0.000 1.107 167 W CA -0.280 56.865 57.345 -0.333 0.000 1.264 167 W CB 0.792 30.117 29.460 -0.224 0.000 1.312 167 W HN 0.436 nan 8.180 nan 0.000 0.608 168 Y N -0.215 120.248 120.300 0.272 0.000 2.504 168 Y HA 0.532 5.081 4.550 -0.001 0.000 0.344 168 Y C -0.584 175.383 175.900 0.111 0.000 1.023 168 Y CA -1.533 56.686 58.100 0.199 0.000 1.020 168 Y CB 1.608 40.147 38.460 0.132 0.000 1.282 168 Y HN -0.008 nan 8.280 nan 0.000 0.454 169 V N 3.962 123.967 119.914 0.152 0.000 2.266 169 V HA 0.376 4.495 4.120 -0.002 0.000 0.271 169 V C -0.672 175.472 176.094 0.084 0.000 1.032 169 V CA -0.965 61.301 62.300 -0.058 0.000 0.806 169 V CB 0.475 32.112 31.823 -0.310 0.000 1.052 169 V HN 0.626 nan 8.190 nan 0.000 0.449 170 K N 3.396 123.904 120.400 0.179 0.000 2.535 170 K HA 0.537 4.856 4.320 -0.002 0.000 0.253 170 K C -0.731 176.004 176.600 0.225 0.000 0.953 170 K CA -0.992 55.377 56.287 0.137 0.000 0.863 170 K CB 1.258 33.774 32.500 0.026 0.000 1.111 170 K HN 0.631 nan 8.250 nan 0.000 0.431 171 H N 0.867 120.016 119.070 0.130 0.000 2.882 171 H HA -0.140 4.415 4.556 -0.002 0.000 0.340 171 H C 1.051 176.464 175.328 0.142 0.000 1.195 171 H CA 1.058 57.179 56.048 0.122 0.000 1.152 171 H CB -1.648 28.178 29.762 0.105 0.000 1.590 171 H HN 1.161 nan 8.280 nan 0.000 0.421 172 G N -0.003 108.981 108.800 0.306 0.000 2.225 172 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.272 172 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.272 172 G C 0.532 175.622 174.900 0.317 0.000 0.996 172 G CA 1.247 46.553 45.100 0.343 0.000 0.710 172 G HN 0.678 nan 8.290 nan 0.000 0.522 173 K N -0.742 119.781 120.400 0.204 0.000 2.259 173 K HA 0.713 5.032 4.320 -0.002 0.000 0.249 173 K C -0.699 175.853 176.600 -0.081 0.000 0.942 173 K CA -1.053 55.257 56.287 0.038 0.000 0.816 173 K CB 1.250 33.727 32.500 -0.038 0.000 1.155 173 K HN 0.052 nan 8.250 nan 0.000 0.428 174 L N 4.706 125.841 121.223 -0.148 0.000 2.298 174 L HA 0.386 4.725 4.340 -0.002 0.000 0.284 174 L C -1.309 175.498 176.870 -0.106 0.000 1.013 174 L CA -0.220 54.573 54.840 -0.079 0.000 0.824 174 L CB 0.592 42.653 42.059 0.003 0.000 1.221 174 L HN 0.731 nan 8.230 nan 0.000 0.418 175 H N 5.590 124.770 119.070 0.183 0.000 2.457 175 H HA 0.484 5.039 4.556 -0.002 0.000 0.335 175 H C -1.011 174.411 175.328 0.158 0.000 1.115 175 H CA -0.861 55.307 56.048 0.200 0.000 1.219 175 H CB 2.896 32.795 29.762 0.229 0.000 1.471 175 H HN 0.446 nan 8.280 nan 0.000 0.491 176 L N 2.532 123.837 121.223 0.137 0.000 2.349 176 L HA 0.317 4.656 4.340 -0.002 0.000 0.278 176 L C -0.319 176.513 176.870 -0.064 0.000 0.996 176 L CA -0.348 54.353 54.840 -0.231 0.000 0.825 176 L CB 1.564 43.343 42.059 -0.468 0.000 1.243 176 L HN 0.623 nan 8.230 nan 0.000 0.412 177 E N 3.326 123.417 120.200 -0.183 0.000 2.183 177 E HA 0.724 5.073 4.350 -0.002 0.000 0.271 177 E C -1.540 174.908 176.600 -0.254 0.000 0.919 177 E CA -0.682 55.644 56.400 -0.123 0.000 0.781 177 E CB 2.171 31.871 29.700 0.001 0.000 1.140 177 E HN 0.518 nan 8.360 nan 0.000 0.402 178 V N 3.028 122.772 119.914 -0.284 0.000 2.962 178 V HA 0.580 4.699 4.120 -0.002 0.000 0.313 178 V C -0.638 175.124 176.094 -0.553 0.000 1.099 178 V CA -0.884 61.158 62.300 -0.428 0.000 0.971 178 V CB 2.252 33.799 31.823 -0.461 0.000 1.028 178 V HN 0.630 nan 8.190 nan 0.000 0.430 179 R N 1.598 121.750 120.500 -0.579 0.000 2.621 179 R HA 0.813 5.152 4.340 -0.002 0.000 0.284 179 R C -1.111 174.981 176.300 -0.347 0.000 0.998 179 R CA -0.214 55.594 56.100 -0.486 0.000 0.895 179 R CB 1.988 32.072 30.300 -0.361 0.000 1.195 179 R HN 0.990 nan 8.270 nan 0.000 0.450 180 A N 3.289 125.991 122.820 -0.197 0.000 2.318 180 A HA 0.360 4.679 4.320 -0.002 0.000 0.324 180 A C 0.328 177.985 177.584 0.123 0.000 1.170 180 A CA -0.901 51.159 52.037 0.037 0.000 0.810 180 A CB 1.104 20.124 19.000 0.032 0.000 1.198 180 A HN 1.004 nan 8.150 nan 0.000 0.484 181 R N 1.103 121.662 120.500 0.097 0.000 2.193 181 R HA 0.216 4.555 4.340 -0.002 0.000 0.213 181 R C 0.715 177.014 176.300 -0.001 0.000 1.055 181 R CA 1.209 57.264 56.100 -0.074 0.000 0.995 181 R CB -0.032 30.037 30.300 -0.385 0.000 0.893 181 R HN 0.450 nan 8.270 nan 0.000 0.459 182 S N -1.032 114.706 115.700 0.064 0.000 2.656 182 S HA 0.465 4.934 4.470 -0.002 0.000 0.273 182 S C -1.934 172.730 174.600 0.106 0.000 1.168 182 S CA -0.874 57.386 58.200 0.100 0.000 0.817 182 S CB 1.523 64.814 63.200 0.151 0.000 1.146 182 S HN 0.401 nan 8.310 nan 0.000 0.475 183 N N 1.204 119.917 118.700 0.022 0.000 3.186 183 N HA 0.077 4.816 4.740 -0.002 0.000 0.230 183 N C -2.658 172.769 175.510 -0.139 0.000 1.062 183 N CA -0.364 52.713 53.050 0.045 0.000 1.084 183 N CB 1.185 39.784 38.487 0.186 0.000 1.662 183 N HN 0.596 nan 8.380 nan 0.000 0.627 184 D N 3.839 124.213 120.400 -0.042 0.000 2.339 184 D HA 0.153 4.792 4.640 -0.002 0.000 0.241 184 D C 1.249 177.599 176.300 0.084 0.000 1.183 184 D CA -0.205 53.786 54.000 -0.015 0.000 0.859 184 D CB 1.027 41.901 40.800 0.124 0.000 1.067 184 D HN 0.457 nan 8.370 nan 0.000 0.484 185 M N 2.929 122.580 119.600 0.084 0.000 2.460 185 M HA -0.037 4.442 4.480 -0.002 0.000 0.263 185 M C 1.720 178.151 176.300 0.217 0.000 1.071 185 M CA 0.535 55.933 55.300 0.163 0.000 1.096 185 M CB -1.083 31.533 32.600 0.026 0.000 1.408 185 M HN 0.472 nan 8.290 nan 0.000 0.463 186 A N -0.628 122.241 122.820 0.083 0.000 2.030 186 A HA 0.202 4.521 4.320 -0.002 0.000 0.215 186 A C 1.836 179.255 177.584 -0.275 0.000 1.164 186 A CA 0.807 52.743 52.037 -0.168 0.000 0.697 186 A CB 0.002 18.842 19.000 -0.267 0.000 0.827 186 A HN 0.473 nan 8.150 nan 0.000 0.457 187 L N -3.250 117.916 121.223 -0.094 0.000 3.227 187 L HA 0.351 4.690 4.340 -0.002 0.000 0.287 187 L C 1.991 178.872 176.870 0.019 0.000 1.161 187 L CA 0.684 55.478 54.840 -0.078 0.000 1.048 187 L CB 0.271 42.266 42.059 -0.107 0.000 1.541 187 L HN 0.235 nan 8.230 nan 0.000 0.590 188 G N -0.500 108.354 108.800 0.090 0.000 2.727 188 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.203 188 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.203 188 G C 1.144 176.198 174.900 0.257 0.000 1.117 188 G CA 0.377 45.574 45.100 0.162 0.000 0.817 188 G HN 0.211 nan 8.290 nan 0.000 0.553 189 N N 1.550 120.397 118.700 0.245 0.000 2.025 189 N HA -0.084 4.655 4.740 -0.002 0.000 0.194 189 N C -0.204 175.418 175.510 0.186 0.000 1.044 189 N CA 1.570 54.776 53.050 0.260 0.000 0.851 189 N CB -0.540 38.140 38.487 0.322 0.000 1.036 189 N HN 0.109 nan 8.380 nan 0.000 0.422 190 P HA -0.144 nan 4.420 nan 0.000 0.217 190 P C 1.435 178.714 177.300 -0.034 0.000 1.148 190 P CA 1.029 64.116 63.100 -0.021 0.000 0.828 190 P CB -0.369 31.392 31.700 0.102 0.000 0.783 191 F N 1.371 121.327 119.950 0.010 0.000 2.098 191 F HA -0.123 4.403 4.527 -0.002 0.000 0.294 191 F C 1.988 177.892 175.800 0.174 0.000 1.107 191 F CA 1.455 59.510 58.000 0.092 0.000 1.234 191 F CB -0.801 38.269 39.000 0.118 0.000 1.002 191 F HN -0.218 nan 8.300 nan 0.000 0.472 192 N N 0.944 119.873 118.700 0.382 0.000 2.013 192 N HA -0.195 4.544 4.740 -0.002 0.000 0.195 192 N C 2.056 177.734 175.510 0.279 0.000 1.051 192 N CA 2.042 55.339 53.050 0.411 0.000 0.851 192 N CB -1.127 37.710 38.487 0.584 0.000 1.044 192 N HN 0.233 nan 8.380 nan 0.000 0.422 193 V N 2.077 121.948 119.914 -0.070 0.000 2.232 193 V HA -0.319 3.800 4.120 -0.002 0.000 0.251 193 V C 2.113 178.179 176.094 -0.046 0.000 1.048 193 V CA 2.302 64.420 62.300 -0.304 0.000 1.029 193 V CB -1.142 30.247 31.823 -0.723 0.000 0.658 193 V HN 0.295 nan 8.190 nan 0.000 0.464 194 F N 1.155 120.869 119.950 -0.393 0.000 2.147 194 F HA -0.327 4.199 4.527 -0.002 0.000 0.301 194 F C 2.668 178.277 175.800 -0.318 0.000 1.084 194 F CA 2.603 60.372 58.000 -0.385 0.000 1.268 194 F CB -0.496 38.263 39.000 -0.403 0.000 1.009 194 F HN 0.355 nan 8.300 nan 0.000 0.486 195 Q N -0.691 118.948 119.800 -0.269 0.000 2.050 195 Q HA -0.276 4.063 4.340 -0.002 0.000 0.202 195 Q C 1.847 177.577 176.000 -0.451 0.000 0.980 195 Q CA 2.023 57.554 55.803 -0.453 0.000 0.840 195 Q CB -0.864 27.684 28.738 -0.318 0.000 0.898 195 Q HN 0.606 nan 8.270 nan 0.000 0.424 196 Y N 0.815 120.998 120.300 -0.195 0.000 2.583 196 Y HA 0.029 4.577 4.550 -0.002 0.000 0.293 196 Y C 1.954 177.592 175.900 -0.436 0.000 1.157 196 Y CA 0.801 58.801 58.100 -0.168 0.000 1.315 196 Y CB 0.102 38.647 38.460 0.141 0.000 1.021 196 Y HN 0.359 nan 8.280 nan 0.000 0.536 197 N N -0.528 117.815 118.700 -0.597 0.000 2.395 197 N HA -0.090 4.649 4.740 -0.002 0.000 0.175 197 N C 1.655 176.728 175.510 -0.729 0.000 1.029 197 N CA 0.631 53.075 53.050 -1.010 0.000 0.897 197 N CB 0.184 38.027 38.487 -1.073 0.000 0.991 197 N HN 0.177 nan 8.380 nan 0.000 0.441 198 V N 1.829 121.273 119.914 -0.785 0.000 2.244 198 V HA -0.204 3.915 4.120 -0.002 0.000 0.244 198 V C 2.576 178.315 176.094 -0.592 0.000 1.042 198 V CA 1.156 62.993 62.300 -0.772 0.000 1.006 198 V CB -0.680 30.558 31.823 -0.975 0.000 0.641 198 V HN 0.256 nan 8.190 nan 0.000 0.446 199 L N 0.257 121.135 121.223 -0.575 0.000 2.103 199 L HA -0.303 4.036 4.340 -0.002 0.000 0.215 199 L C 2.518 179.261 176.870 -0.211 0.000 1.080 199 L CA 2.710 57.283 54.840 -0.445 0.000 0.764 199 L CB -0.749 40.937 42.059 -0.622 0.000 0.890 199 L HN 0.535 nan 8.230 nan 0.000 0.435 200 Q N -0.756 118.919 119.800 -0.208 0.000 2.020 200 Q HA -0.261 4.078 4.340 -0.002 0.000 0.202 200 Q C 2.353 178.320 176.000 -0.054 0.000 0.982 200 Q CA 1.891 57.682 55.803 -0.019 0.000 0.838 200 Q CB -0.154 28.455 28.738 -0.214 0.000 0.899 200 Q HN 0.464 nan 8.270 nan 0.000 0.423 201 R N -0.320 120.065 120.500 -0.191 0.000 2.105 201 R HA -0.096 4.243 4.340 -0.002 0.000 0.239 201 R C 2.335 178.555 176.300 -0.134 0.000 1.135 201 R CA 1.969 57.975 56.100 -0.157 0.000 0.967 201 R CB -0.184 29.990 30.300 -0.209 0.000 0.861 201 R HN 0.383 nan 8.270 nan 0.000 0.442 202 M N -0.110 119.360 119.600 -0.217 0.000 2.077 202 M HA -0.134 4.345 4.480 -0.002 0.000 0.261 202 M C 2.048 178.340 176.300 -0.012 0.000 1.070 202 M CA 1.661 56.795 55.300 -0.276 0.000 1.125 202 M CB -0.181 32.119 32.600 -0.500 0.000 1.339 202 M HN 0.104 nan 8.290 nan 0.000 0.409 203 I N -0.285 120.278 120.570 -0.011 0.000 2.394 203 I HA -0.165 4.004 4.170 -0.002 0.000 0.251 203 I C 2.645 178.747 176.117 -0.026 0.000 1.136 203 I CA 1.011 62.275 61.300 -0.059 0.000 1.425 203 I CB -1.264 36.514 38.000 -0.371 0.000 1.079 203 I HN 0.226 nan 8.210 nan 0.000 0.425 204 A N 1.599 124.423 122.820 0.006 0.000 1.873 204 A HA -0.320 3.999 4.320 -0.002 0.000 0.218 204 A C 2.448 180.067 177.584 0.058 0.000 1.193 204 A CA 2.380 54.447 52.037 0.049 0.000 0.629 204 A CB -0.953 18.068 19.000 0.036 0.000 0.826 204 A HN 0.585 nan 8.150 nan 0.000 0.447 205 Q N 0.042 119.871 119.800 0.048 0.000 2.084 205 Q HA -0.144 4.195 4.340 -0.002 0.000 0.202 205 Q C 1.946 177.983 176.000 0.061 0.000 0.978 205 Q CA 2.734 58.571 55.803 0.055 0.000 0.844 205 Q CB -0.462 28.327 28.738 0.085 0.000 0.898 205 Q HN 0.727 nan 8.270 nan 0.000 0.426 206 V N -0.526 119.452 119.914 0.107 0.000 2.548 206 V HA -0.113 4.006 4.120 -0.002 0.000 0.249 206 V C 2.027 178.131 176.094 0.018 0.000 1.055 206 V CA 1.986 64.331 62.300 0.075 0.000 1.065 206 V CB -1.062 30.850 31.823 0.148 0.000 0.681 206 V HN 0.597 nan 8.190 nan 0.000 0.462 207 T N -1.968 112.601 114.554 0.026 0.000 3.067 207 T HA 0.311 4.660 4.350 -0.002 0.000 0.261 207 T C 1.554 176.230 174.700 -0.040 0.000 1.110 207 T CA 0.612 62.736 62.100 0.040 0.000 1.113 207 T CB -0.395 68.563 68.868 0.149 0.000 0.917 207 T HN 1.797 nan 8.240 nan 0.000 0.499 208 G N 0.979 109.750 108.800 -0.049 0.000 2.385 208 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.294 208 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.294 208 G C -0.539 174.180 174.900 -0.302 0.000 1.070 208 G CA -0.348 44.656 45.100 -0.160 0.000 1.172 208 G HN 0.603 nan 8.290 nan 0.000 0.516 209 Y N -0.844 119.437 120.300 -0.033 0.000 2.470 209 Y HA 0.457 5.006 4.550 -0.002 0.000 0.341 209 Y C 0.578 176.464 175.900 -0.024 0.000 1.021 209 Y CA -1.065 57.020 58.100 -0.025 0.000 1.025 209 Y CB 1.366 39.809 38.460 -0.028 0.000 1.266 209 Y HN 0.340 nan 8.280 nan 0.000 0.448 210 E N 2.503 122.795 120.200 0.153 0.000 2.422 210 E HA 0.196 4.545 4.350 -0.002 0.000 0.260 210 E C -0.959 175.664 176.600 0.039 0.000 1.108 210 E CA -0.290 56.153 56.400 0.071 0.000 0.943 210 E CB 0.639 30.374 29.700 0.058 0.000 0.961 210 E HN 0.454 nan 8.360 nan 0.000 0.443 211 L N 1.157 122.382 121.223 0.003 0.000 2.349 211 L HA 0.349 4.689 4.340 -0.002 0.000 0.275 211 L C 0.817 177.623 176.870 -0.107 0.000 1.115 211 L CA -0.486 54.333 54.840 -0.034 0.000 0.820 211 L CB 0.568 42.616 42.059 -0.019 0.000 1.135 211 L HN 0.485 nan 8.230 nan 0.000 0.445 212 G N 1.410 110.057 108.800 -0.254 0.000 2.606 212 G HA2 0.261 4.220 3.960 -0.002 0.000 0.262 212 G HA3 0.261 4.220 3.960 -0.002 0.000 0.262 212 G C -0.694 174.161 174.900 -0.075 0.000 1.394 212 G CA -0.599 44.159 45.100 -0.571 0.000 1.044 212 G HN 0.622 nan 8.290 nan 0.000 0.553 213 E N -0.814 119.542 120.200 0.260 0.000 2.398 213 E HA 0.120 4.469 4.350 -0.002 0.000 0.263 213 E C -1.365 175.427 176.600 0.320 0.000 1.046 213 E CA -0.120 56.463 56.400 0.305 0.000 0.908 213 E CB 0.765 30.639 29.700 0.290 0.000 0.963 213 E HN 0.307 nan 8.360 nan 0.000 0.431 214 Y N 4.310 124.720 120.300 0.183 0.000 2.328 214 Y HA 0.402 4.951 4.550 -0.002 0.000 0.337 214 Y C -1.065 174.991 175.900 0.261 0.000 0.966 214 Y CA -0.971 57.239 58.100 0.183 0.000 1.136 214 Y CB 0.409 38.975 38.460 0.177 0.000 1.170 214 Y HN 0.316 nan 8.280 nan 0.000 0.470 215 I N 7.590 128.033 120.570 -0.212 0.000 2.436 215 I HA 0.333 4.502 4.170 -0.002 0.000 0.289 215 I C -1.354 174.594 176.117 -0.283 0.000 1.010 215 I CA -0.666 60.512 61.300 -0.202 0.000 1.098 215 I CB 1.666 39.625 38.000 -0.068 0.000 1.266 215 I HN 0.532 nan 8.210 nan 0.000 0.434 216 F N 6.228 125.977 119.950 -0.335 0.000 2.477 216 F HA 0.526 5.052 4.527 -0.002 0.000 0.335 216 F C -0.594 175.154 175.800 -0.087 0.000 1.130 216 F CA -0.466 57.401 58.000 -0.221 0.000 0.948 216 F CB 1.077 39.993 39.000 -0.141 0.000 1.154 216 F HN 0.387 nan 8.300 nan 0.000 0.439 217 N N 7.161 125.735 118.700 -0.211 0.000 2.372 217 N HA 0.506 5.245 4.740 -0.002 0.000 0.291 217 N C -1.096 174.354 175.510 -0.101 0.000 1.024 217 N CA -0.295 52.698 53.050 -0.095 0.000 0.873 217 N CB 2.387 40.797 38.487 -0.128 0.000 1.206 217 N HN 0.512 nan 8.380 nan 0.000 0.486 218 I N 0.245 120.856 120.570 0.069 0.000 2.474 218 I HA 0.390 4.559 4.170 -0.002 0.000 0.294 218 I C 1.422 177.572 176.117 0.056 0.000 1.005 218 I CA -0.575 60.787 61.300 0.103 0.000 1.113 218 I CB 2.090 40.209 38.000 0.198 0.000 1.289 218 I HN 0.547 nan 8.210 nan 0.000 0.436 219 G N 3.383 112.211 108.800 0.046 0.000 2.632 219 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.220 219 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.220 219 G C 0.136 175.063 174.900 0.045 0.000 1.439 219 G CA 0.087 45.203 45.100 0.027 0.000 0.934 219 G HN 0.603 nan 8.290 nan 0.000 0.536 220 D N 0.651 121.088 120.400 0.062 0.000 2.316 220 D HA 0.320 4.959 4.640 -0.002 0.000 0.245 220 D C -0.554 175.818 176.300 0.119 0.000 1.171 220 D CA -0.201 53.865 54.000 0.109 0.000 0.856 220 D CB 0.837 41.725 40.800 0.147 0.000 1.090 220 D HN 0.120 nan 8.370 nan 0.000 0.476 221 C N 4.727 124.088 119.300 0.101 0.000 2.322 221 C HA 0.718 5.177 4.460 -0.002 0.000 0.324 221 C C -0.233 174.818 174.990 0.103 0.000 1.284 221 C CA -0.865 58.176 59.018 0.039 0.000 1.606 221 C CB -0.233 27.536 27.740 0.049 0.000 2.251 221 C HN 0.751 nan 8.230 nan 0.000 0.502 222 H N -0.425 118.701 119.070 0.093 0.000 2.990 222 H HA 0.846 5.401 4.556 -0.002 0.000 0.336 222 H C -1.014 174.403 175.328 0.149 0.000 1.306 222 H CA -0.966 55.130 56.048 0.080 0.000 1.118 222 H CB 0.993 30.771 29.762 0.026 0.000 1.856 222 H HN 0.710 nan 8.280 nan 0.000 0.538 223 V N -1.598 118.518 119.914 0.336 0.000 3.114 223 V HA 0.565 4.684 4.120 -0.002 0.000 0.308 223 V C -1.343 174.988 176.094 0.395 0.000 1.168 223 V CA -1.091 61.452 62.300 0.405 0.000 1.015 223 V CB 1.584 33.568 31.823 0.270 0.000 1.050 223 V HN 0.771 nan 8.190 nan 0.000 0.433 224 Y N 1.558 121.968 120.300 0.184 0.000 2.307 224 Y HA 0.494 5.043 4.550 -0.002 0.000 0.324 224 Y C 2.180 178.176 175.900 0.159 0.000 1.238 224 Y CA 0.086 58.222 58.100 0.061 0.000 1.280 224 Y CB 1.477 39.834 38.460 -0.171 0.000 1.248 224 Y HN 0.964 nan 8.280 nan 0.000 0.508 225 T N -0.912 113.841 114.554 0.332 0.000 2.622 225 T HA -0.209 4.141 4.350 -0.002 0.000 0.266 225 T C 1.847 176.738 174.700 0.317 0.000 1.047 225 T CA 1.548 63.831 62.100 0.306 0.000 1.159 225 T CB -0.207 68.836 68.868 0.292 0.000 0.863 225 T HN 0.582 nan 8.240 nan 0.000 0.422 226 R N 0.827 121.550 120.500 0.371 0.000 2.139 226 R HA -0.135 4.204 4.340 -0.002 0.000 0.243 226 R C 2.330 178.791 176.300 0.269 0.000 1.145 226 R CA 1.777 57.931 56.100 0.091 0.000 0.976 226 R CB -0.605 29.370 30.300 -0.542 0.000 0.866 226 R HN 0.738 nan 8.270 nan 0.000 0.449 227 H N -0.412 118.867 119.070 0.348 0.000 2.547 227 H HA 0.049 4.604 4.556 -0.002 0.000 0.272 227 H C 2.059 177.620 175.328 0.389 0.000 0.989 227 H CA 0.065 56.386 56.048 0.455 0.000 1.214 227 H CB 0.149 30.141 29.762 0.384 0.000 1.389 227 H HN 0.157 nan 8.280 nan 0.000 0.577 228 I N 0.895 121.692 120.570 0.378 0.000 2.090 228 I HA -0.283 3.886 4.170 -0.002 0.000 0.236 228 I C 2.352 178.596 176.117 0.213 0.000 1.064 228 I CA 1.742 63.198 61.300 0.261 0.000 1.324 228 I CB -0.326 37.786 38.000 0.187 0.000 1.044 228 I HN 0.261 nan 8.210 nan 0.000 0.399 229 D N 1.028 121.526 120.400 0.164 0.000 2.190 229 D HA -0.261 4.378 4.640 -0.002 0.000 0.200 229 D C 1.872 178.232 176.300 0.100 0.000 0.992 229 D CA 1.455 55.518 54.000 0.105 0.000 0.854 229 D CB -0.105 40.735 40.800 0.066 0.000 0.936 229 D HN 0.132 nan 8.370 nan 0.000 0.462 230 N N -0.687 118.098 118.700 0.142 0.000 2.376 230 N HA 0.029 4.768 4.740 -0.002 0.000 0.177 230 N C 1.688 177.336 175.510 0.230 0.000 1.024 230 N CA 0.321 53.408 53.050 0.062 0.000 0.893 230 N CB -0.026 38.325 38.487 -0.225 0.000 0.980 230 N HN 0.288 nan 8.380 nan 0.000 0.439 231 L N 0.313 121.759 121.223 0.372 0.000 2.179 231 L HA -0.040 4.299 4.340 -0.002 0.000 0.208 231 L C 1.801 178.797 176.870 0.210 0.000 1.096 231 L CA 0.794 55.843 54.840 0.349 0.000 0.779 231 L CB -0.138 42.096 42.059 0.290 0.000 0.922 231 L HN 0.096 nan 8.230 nan 0.000 0.443 232 K N 0.300 120.792 120.400 0.153 0.000 2.147 232 K HA -0.137 4.182 4.320 -0.002 0.000 0.205 232 K C 1.931 178.582 176.600 0.085 0.000 1.049 232 K CA 1.221 57.569 56.287 0.101 0.000 0.936 232 K CB -0.105 32.442 32.500 0.079 0.000 0.722 232 K HN 0.234 nan 8.250 nan 0.000 0.446 233 I N 0.936 121.557 120.570 0.084 0.000 2.286 233 I HA -0.247 3.922 4.170 -0.002 0.000 0.245 233 I C 2.761 178.924 176.117 0.077 0.000 1.104 233 I CA 1.010 62.345 61.300 0.059 0.000 1.397 233 I CB -0.076 37.943 38.000 0.032 0.000 1.072 233 I HN 0.235 nan 8.210 nan 0.000 0.417 234 Q N 0.640 120.513 119.800 0.122 0.000 2.135 234 Q HA -0.241 4.098 4.340 -0.002 0.000 0.204 234 Q C 2.366 178.441 176.000 0.125 0.000 0.981 234 Q CA 1.675 57.566 55.803 0.146 0.000 0.856 234 Q CB 0.072 28.953 28.738 0.239 0.000 0.902 234 Q HN 0.425 nan 8.270 nan 0.000 0.425 235 M N -0.301 119.373 119.600 0.124 0.000 2.108 235 M HA -0.177 4.302 4.480 -0.002 0.000 0.261 235 M C 1.506 177.837 176.300 0.052 0.000 1.066 235 M CA 1.594 56.950 55.300 0.093 0.000 1.107 235 M CB -0.572 32.074 32.600 0.076 0.000 1.356 235 M HN 0.173 nan 8.290 nan 0.000 0.406 236 E N -0.138 120.087 120.200 0.042 0.000 2.481 236 E HA 0.016 4.365 4.350 -0.002 0.000 0.195 236 E C 0.768 177.370 176.600 0.003 0.000 1.047 236 E CA -0.141 56.270 56.400 0.019 0.000 0.867 236 E CB 0.102 29.813 29.700 0.019 0.000 0.858 236 E HN 0.214 nan 8.360 nan 0.000 0.513 237 R N 1.416 121.924 120.500 0.013 0.000 2.863 237 R HA 0.000 4.339 4.340 -0.002 0.000 0.273 237 R C 0.111 176.365 176.300 -0.076 0.000 1.057 237 R CA 0.100 56.197 56.100 -0.006 0.000 1.191 237 R CB 0.378 30.698 30.300 0.033 0.000 1.104 237 R HN -0.034 nan 8.270 nan 0.000 0.519 238 E N 0.560 120.664 120.200 -0.160 0.000 2.392 238 E HA -0.001 4.348 4.350 -0.002 0.000 0.256 238 E C -0.868 175.413 176.600 -0.530 0.000 1.145 238 E CA 0.005 56.193 56.400 -0.354 0.000 0.929 238 E CB 0.682 30.091 29.700 -0.485 0.000 0.998 238 E HN 0.473 nan 8.360 nan 0.000 0.442 239 Q N 2.548 122.030 119.800 -0.529 0.000 2.320 239 Q HA 0.260 4.599 4.340 -0.002 0.000 0.268 239 Q C -1.331 174.435 176.000 -0.391 0.000 1.023 239 Q CA -0.545 55.027 55.803 -0.385 0.000 0.744 239 Q CB 0.931 29.593 28.738 -0.126 0.000 1.246 239 Q HN 0.408 nan 8.270 nan 0.000 0.462 240 F N 0.159 120.146 119.950 0.063 0.000 2.364 240 F HA 0.346 4.872 4.527 -0.002 0.000 0.316 240 F C 0.867 176.709 175.800 0.069 0.000 1.133 240 F CA -1.027 57.006 58.000 0.054 0.000 1.051 240 F CB 0.493 39.520 39.000 0.044 0.000 1.342 240 F HN 0.368 nan 8.300 nan 0.000 0.507 241 E N 0.517 120.877 120.200 0.266 0.000 2.313 241 E HA 0.471 4.820 4.350 -0.002 0.000 0.276 241 E C -0.480 176.221 176.600 0.169 0.000 1.031 241 E CA -0.554 55.948 56.400 0.170 0.000 0.857 241 E CB 0.973 30.745 29.700 0.120 0.000 1.040 241 E HN 0.689 nan 8.360 nan 0.000 0.408 242 A N 5.505 128.403 122.820 0.130 0.000 2.547 242 A HA 0.169 4.488 4.320 -0.002 0.000 0.233 242 A C -1.959 175.645 177.584 0.032 0.000 1.067 242 A CA -0.922 51.164 52.037 0.081 0.000 0.763 242 A CB -0.389 18.644 19.000 0.054 0.000 1.007 242 A HN 0.555 nan 8.150 nan 0.000 0.506 243 P HA 0.141 nan 4.420 nan 0.000 0.293 243 P C -0.511 176.753 177.300 -0.061 0.000 1.298 243 P CA -0.266 62.789 63.100 -0.076 0.000 0.757 243 P CB 0.535 32.097 31.700 -0.230 0.000 1.262 244 E N 0.646 120.816 120.200 -0.050 0.000 2.795 244 E HA 0.194 4.543 4.350 -0.002 0.000 0.226 244 E C -0.682 175.926 176.600 0.014 0.000 1.088 244 E CA -0.957 55.439 56.400 -0.007 0.000 0.812 244 E CB 0.069 29.783 29.700 0.023 0.000 1.328 244 E HN 0.248 nan 8.360 nan 0.000 0.410 245 L N 4.176 125.393 121.223 -0.010 0.000 2.640 245 L HA 0.066 4.405 4.340 -0.002 0.000 0.280 245 L C -0.792 176.161 176.870 0.139 0.000 1.229 245 L CA 0.782 55.644 54.840 0.036 0.000 0.919 245 L CB 0.051 42.118 42.059 0.014 0.000 1.168 245 L HN 0.513 nan 8.230 nan 0.000 0.496 246 W N 7.144 128.455 121.300 0.018 0.000 2.570 246 W HA 0.731 5.390 4.660 -0.002 0.000 0.337 246 W C -1.108 175.465 176.519 0.091 0.000 1.067 246 W CA -0.801 56.567 57.345 0.038 0.000 1.229 246 W CB 0.917 30.387 29.460 0.017 0.000 1.355 246 W HN 0.428 nan 8.180 nan 0.000 0.555 247 I N 5.898 125.842 120.570 -1.044 0.000 2.571 247 I HA 0.015 4.184 4.170 -0.002 0.000 0.286 247 I C -0.341 174.914 176.117 -1.437 0.000 1.134 247 I CA -1.058 59.642 61.300 -0.999 0.000 1.052 247 I CB 1.466 39.271 38.000 -0.325 0.000 1.237 247 I HN 0.415 nan 8.210 nan 0.000 0.435 248 N N 9.215 126.948 118.700 -1.612 0.000 2.236 248 N HA -0.025 4.714 4.740 -0.002 0.000 0.274 248 N C -1.544 173.724 175.510 -0.404 0.000 1.339 248 N CA -0.845 51.701 53.050 -0.841 0.000 0.845 248 N CB 0.879 39.164 38.487 -0.337 0.000 1.091 248 N HN 0.338 nan 8.380 nan 0.000 0.489 249 P HA -0.042 nan 4.420 nan 0.000 0.231 249 P C 0.194 177.432 177.300 -0.104 0.000 1.168 249 P CA 0.896 63.913 63.100 -0.139 0.000 0.779 249 P CB 0.306 31.960 31.700 -0.077 0.000 0.844 250 E N -0.141 120.001 120.200 -0.097 0.000 2.478 250 E HA 0.022 4.371 4.350 -0.002 0.000 0.198 250 E C 0.459 176.972 176.600 -0.144 0.000 1.046 250 E CA 0.217 56.565 56.400 -0.086 0.000 0.870 250 E CB -0.031 29.640 29.700 -0.047 0.000 0.818 250 E HN 0.160 nan 8.360 nan 0.000 0.527 251 V N 1.602 121.378 119.914 -0.230 0.000 2.649 251 V HA 0.053 4.172 4.120 -0.002 0.000 0.292 251 V C 0.948 176.880 176.094 -0.271 0.000 1.055 251 V CA 0.243 62.325 62.300 -0.364 0.000 1.023 251 V CB 1.422 32.775 31.823 -0.783 0.000 0.992 251 V HN 0.080 nan 8.190 nan 0.000 0.480 252 K N 1.381 121.640 120.400 -0.236 0.000 2.553 252 K HA 0.286 4.605 4.320 -0.002 0.000 0.205 252 K C -0.687 175.858 176.600 -0.092 0.000 1.168 252 K CA -0.195 56.014 56.287 -0.129 0.000 1.043 252 K CB 0.920 33.368 32.500 -0.087 0.000 0.967 252 K HN 0.766 nan 8.250 nan 0.000 0.585 253 D N -0.514 119.796 120.400 -0.151 0.000 2.879 253 D HA 0.144 4.783 4.640 -0.002 0.000 0.236 253 D C 0.221 176.494 176.300 -0.044 0.000 1.171 253 D CA -0.671 53.312 54.000 -0.028 0.000 0.868 253 D CB 1.077 41.892 40.800 0.023 0.000 1.598 253 D HN -0.149 nan 8.370 nan 0.000 0.497 254 F N 2.746 122.650 119.950 -0.077 0.000 2.120 254 F HA -0.148 4.378 4.527 -0.002 0.000 0.300 254 F C 0.722 176.441 175.800 -0.134 0.000 1.095 254 F CA 1.564 59.502 58.000 -0.103 0.000 1.249 254 F CB -0.101 38.640 39.000 -0.431 0.000 0.995 254 F HN 0.508 nan 8.300 nan 0.000 0.480 255 Y N -0.467 119.895 120.300 0.104 0.000 2.496 255 Y HA 0.101 4.650 4.550 -0.002 0.000 0.313 255 Y C 1.266 177.132 175.900 -0.058 0.000 1.184 255 Y CA -0.110 57.995 58.100 0.008 0.000 1.275 255 Y CB -0.618 37.895 38.460 0.087 0.000 1.103 255 Y HN 0.025 nan 8.280 nan 0.000 0.513 256 D N -0.891 119.462 120.400 -0.078 0.000 2.423 256 D HA 0.055 4.694 4.640 -0.002 0.000 0.212 256 D C 0.010 176.169 176.300 -0.235 0.000 1.060 256 D CA 0.175 54.072 54.000 -0.171 0.000 0.872 256 D CB 0.112 40.745 40.800 -0.279 0.000 1.012 256 D HN 0.019 nan 8.370 nan 0.000 0.503 257 F N 1.646 121.505 119.950 -0.151 0.000 2.563 257 F HA 0.192 4.717 4.527 -0.002 0.000 0.363 257 F C 1.442 177.180 175.800 -0.103 0.000 1.123 257 F CA 0.120 58.012 58.000 -0.181 0.000 1.307 257 F CB 0.499 39.391 39.000 -0.179 0.000 1.115 257 F HN -0.257 nan 8.300 nan 0.000 0.592 258 T N 0.429 115.040 114.554 0.094 0.000 2.883 258 T HA 0.337 4.686 4.350 -0.002 0.000 0.296 258 T C 0.390 175.166 174.700 0.127 0.000 1.117 258 T CA -0.776 61.380 62.100 0.093 0.000 1.006 258 T CB 1.418 70.311 68.868 0.042 0.000 1.191 258 T HN 0.394 nan 8.240 nan 0.000 0.508 259 I N 0.678 121.351 120.570 0.171 0.000 3.102 259 I HA -0.031 4.138 4.170 -0.002 0.000 0.278 259 I C 0.803 177.043 176.117 0.204 0.000 1.316 259 I CA 1.067 62.509 61.300 0.238 0.000 1.425 259 I CB -0.679 37.400 38.000 0.131 0.000 1.073 259 I HN 0.590 nan 8.210 nan 0.000 0.503 260 D N -0.049 120.421 120.400 0.118 0.000 2.349 260 D HA 0.006 4.645 4.640 -0.002 0.000 0.214 260 D C 0.956 177.343 176.300 0.146 0.000 1.063 260 D CA 0.347 54.423 54.000 0.127 0.000 0.847 260 D CB 0.170 41.023 40.800 0.088 0.000 0.933 260 D HN 0.345 nan 8.370 nan 0.000 0.513 261 D N -0.669 119.699 120.400 -0.054 0.000 2.369 261 D HA 0.049 4.689 4.640 -0.002 0.000 0.211 261 D C -0.222 175.870 176.300 -0.346 0.000 1.077 261 D CA 0.083 53.959 54.000 -0.207 0.000 0.842 261 D CB 0.261 40.762 40.800 -0.499 0.000 0.947 261 D HN 0.082 nan 8.370 nan 0.000 0.509 262 F N 1.057 121.207 119.950 0.333 0.000 2.426 262 F HA 0.441 4.967 4.527 -0.002 0.000 0.348 262 F C 0.519 176.642 175.800 0.537 0.000 1.124 262 F CA -0.821 57.395 58.000 0.360 0.000 1.008 262 F CB 1.462 40.630 39.000 0.279 0.000 1.139 262 F HN -0.528 nan 8.300 nan 0.000 0.452 263 K N 3.607 124.382 120.400 0.626 0.000 2.578 263 K HA 0.394 4.714 4.320 -0.002 0.000 0.250 263 K C -1.605 175.015 176.600 0.034 0.000 0.955 263 K CA -0.956 55.541 56.287 0.349 0.000 0.825 263 K CB 2.206 34.867 32.500 0.269 0.000 1.151 263 K HN 0.459 nan 8.250 nan 0.000 0.432 264 L N 5.460 126.399 121.223 -0.473 0.000 2.315 264 L HA 0.359 4.698 4.340 -0.002 0.000 0.283 264 L C -0.610 176.102 176.870 -0.262 0.000 1.089 264 L CA 0.112 54.646 54.840 -0.510 0.000 0.833 264 L CB 0.412 41.822 42.059 -1.082 0.000 1.170 264 L HN 0.511 nan 8.230 nan 0.000 0.442 265 I N 5.466 125.961 120.570 -0.125 0.000 2.336 265 I HA 0.232 4.401 4.170 -0.002 0.000 0.292 265 I C 0.272 176.360 176.117 -0.050 0.000 0.991 265 I CA -0.589 60.671 61.300 -0.068 0.000 1.227 265 I CB 0.823 38.807 38.000 -0.027 0.000 1.366 265 I HN 0.806 nan 8.210 nan 0.000 0.466 266 N N 5.221 123.897 118.700 -0.041 0.000 2.648 266 N HA -0.300 4.439 4.740 -0.002 0.000 0.265 266 N C -1.411 174.103 175.510 0.007 0.000 1.100 266 N CA 0.409 53.440 53.050 -0.033 0.000 0.715 266 N CB -0.803 37.668 38.487 -0.026 0.000 0.881 266 N HN 0.464 nan 8.380 nan 0.000 0.548 267 Y N 1.899 122.086 120.300 -0.187 0.000 2.504 267 Y HA 0.537 5.086 4.550 -0.002 0.000 0.339 267 Y C -0.143 175.558 175.900 -0.333 0.000 0.974 267 Y CA -1.374 56.605 58.100 -0.203 0.000 1.232 267 Y CB 0.359 38.698 38.460 -0.202 0.000 1.108 267 Y HN 0.172 nan 8.280 nan 0.000 0.509 268 K N 5.455 125.727 120.400 -0.213 0.000 2.211 268 K HA 0.357 4.676 4.320 -0.002 0.000 0.275 268 K C -1.035 175.104 176.600 -0.768 0.000 1.024 268 K CA -0.200 55.635 56.287 -0.753 0.000 0.887 268 K CB 0.466 32.482 32.500 -0.808 0.000 1.084 268 K HN 0.799 nan 8.250 nan 0.000 0.463 269 H N -0.407 118.204 119.070 -0.766 0.000 2.977 269 H HA 0.623 5.179 4.556 -0.001 0.000 0.350 269 H C 0.407 175.684 175.328 -0.084 0.000 1.238 269 H CA -1.222 54.638 56.048 -0.313 0.000 1.124 269 H CB 0.396 29.852 29.762 -0.510 0.000 1.866 269 H HN 0.546 nan 8.280 nan 0.000 0.550 270 G N -0.246 108.800 108.800 0.409 0.000 2.479 270 G HA2 0.200 4.159 3.960 -0.002 0.000 0.275 270 G HA3 0.200 4.159 3.960 -0.002 0.000 0.275 270 G C -0.536 174.486 174.900 0.203 0.000 1.421 270 G CA -0.258 45.030 45.100 0.314 0.000 1.059 270 G HN 0.668 nan 8.290 nan 0.000 0.535 271 D N -1.083 119.395 120.400 0.128 0.000 2.487 271 D HA 0.374 5.013 4.640 -0.002 0.000 0.262 271 D C 0.151 176.471 176.300 0.034 0.000 1.130 271 D CA -0.639 53.404 54.000 0.073 0.000 1.038 271 D CB 0.928 41.759 40.800 0.052 0.000 1.142 271 D HN 0.043 nan 8.370 nan 0.000 0.575 272 K N 0.585 120.990 120.400 0.010 0.000 2.491 272 K HA 0.126 4.445 4.320 -0.002 0.000 0.279 272 K C -0.861 175.714 176.600 -0.043 0.000 1.026 272 K CA 0.458 56.736 56.287 -0.014 0.000 1.070 272 K CB -0.133 32.355 32.500 -0.019 0.000 0.887 272 K HN 0.263 nan 8.250 nan 0.000 0.481 273 L N 6.258 127.445 121.223 -0.060 0.000 2.415 273 L HA 0.310 4.649 4.340 -0.002 0.000 0.268 273 L C -0.837 175.867 176.870 -0.277 0.000 0.984 273 L CA -0.887 53.843 54.840 -0.183 0.000 0.853 273 L CB 1.199 43.167 42.059 -0.151 0.000 1.215 273 L HN 0.538 nan 8.230 nan 0.000 0.419 274 L N 3.966 125.007 121.223 -0.303 0.000 2.313 274 L HA 0.265 4.604 4.340 -0.002 0.000 0.282 274 L C -0.778 175.852 176.870 -0.399 0.000 1.092 274 L CA 0.130 54.826 54.840 -0.240 0.000 0.831 274 L CB 0.544 42.517 42.059 -0.143 0.000 1.159 274 L HN 0.336 nan 8.230 nan 0.000 0.442 275 F N 2.344 122.228 119.950 -0.111 0.000 2.311 275 F HA 0.272 4.798 4.527 -0.002 0.000 0.371 275 F C 0.452 176.206 175.800 -0.076 0.000 1.083 275 F CA -1.079 56.804 58.000 -0.195 0.000 1.113 275 F CB 0.704 39.417 39.000 -0.479 0.000 1.349 275 F HN 0.399 nan 8.300 nan 0.000 0.470 276 E N 1.204 121.468 120.200 0.107 0.000 3.513 276 E HA -0.064 4.285 4.350 -0.002 0.000 0.295 276 E C -0.042 176.696 176.600 0.230 0.000 0.838 276 E CA 0.254 56.676 56.400 0.038 0.000 0.995 276 E CB -0.052 29.467 29.700 -0.301 0.000 0.968 276 E HN 0.400 nan 8.360 nan 0.000 0.532 277 V N 0.230 120.252 119.914 0.181 0.000 2.924 277 V HA 0.641 4.760 4.120 -0.002 0.000 0.305 277 V C 0.331 176.654 176.094 0.383 0.000 1.073 277 V CA -0.246 62.187 62.300 0.221 0.000 1.098 277 V CB 1.357 33.253 31.823 0.122 0.000 1.000 277 V HN 0.728 nan 8.190 nan 0.000 0.484 278 A N 3.868 126.857 122.820 0.282 0.000 2.509 278 A HA 0.652 4.971 4.320 -0.002 0.000 0.282 278 A C -0.510 177.124 177.584 0.084 0.000 1.054 278 A CA -0.462 51.716 52.037 0.235 0.000 0.820 278 A CB 0.907 20.016 19.000 0.181 0.000 1.333 278 A HN 1.151 nan 8.150 nan 0.000 0.409 279 V N 0.000 119.947 119.914 0.055 0.000 2.409 279 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 279 V CA 0.000 62.308 62.300 0.013 0.000 1.235 279 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 279 V HN 0.000 nan 8.190 nan 0.000 0.556