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 1h07_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE XXXXPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.073 0.000 0.988 1 M CB 0.000 32.453 32.600 -0.245 0.000 1.302 2 E N 0.223 120.389 120.200 -0.057 0.000 2.331 2 E HA -0.153 4.201 4.350 0.007 0.000 0.199 2 E C 0.275 176.792 176.600 -0.138 0.000 1.008 2 E CA 1.359 57.713 56.400 -0.076 0.000 0.843 2 E CB -0.751 28.908 29.700 -0.069 0.000 0.761 2 E HN 0.688 nan 8.360 nan 0.000 0.507 3 N N -0.081 118.476 118.700 -0.238 0.000 2.398 3 N HA 0.079 4.823 4.740 0.007 0.000 0.188 3 N C -0.718 174.314 175.510 -0.796 0.000 1.122 3 N CA 0.352 53.102 53.050 -0.500 0.000 0.866 3 N CB 0.136 38.242 38.487 -0.634 0.000 0.970 3 N HN 0.070 nan 8.380 nan 0.000 0.462 4 F N 0.129 120.018 119.950 -0.102 0.000 2.565 4 F HA 0.344 4.875 4.527 0.006 0.000 0.313 4 F C 0.104 175.842 175.800 -0.103 0.000 1.091 4 F CA -0.994 56.946 58.000 -0.100 0.000 0.915 4 F CB 1.901 40.831 39.000 -0.117 0.000 1.208 4 F HN -0.289 nan 8.300 nan 0.000 0.453 5 Q N 2.753 122.614 119.800 0.102 0.000 2.327 5 Q HA 0.367 4.711 4.340 0.007 0.000 0.270 5 Q C -1.214 174.781 176.000 -0.009 0.000 1.022 5 Q CA -0.779 55.030 55.803 0.010 0.000 0.773 5 Q CB 1.193 29.921 28.738 -0.017 0.000 1.251 5 Q HN 0.488 nan 8.270 nan 0.000 0.457 6 K N 2.969 123.325 120.400 -0.072 0.000 2.402 6 K HA 0.036 4.360 4.320 0.007 0.000 0.285 6 K C 0.318 176.870 176.600 -0.078 0.000 1.054 6 K CA -0.174 56.036 56.287 -0.128 0.000 1.001 6 K CB 0.953 33.239 32.500 -0.357 0.000 0.946 6 K HN 0.476 nan 8.250 nan 0.000 0.473 7 V N 2.209 122.104 119.914 -0.031 0.000 2.426 7 V HA -0.034 4.090 4.120 0.007 0.000 0.242 7 V C 0.741 176.851 176.094 0.026 0.000 1.036 7 V CA 1.136 63.424 62.300 -0.020 0.000 1.044 7 V CB -0.118 31.673 31.823 -0.053 0.000 0.688 7 V HN 0.823 nan 8.190 nan 0.000 0.462 8 E N -0.863 119.396 120.200 0.098 0.000 2.416 8 E HA 0.452 4.806 4.350 0.007 0.000 0.280 8 E C -1.167 175.641 176.600 0.346 0.000 1.055 8 E CA -0.327 56.177 56.400 0.174 0.000 0.825 8 E CB 1.795 31.558 29.700 0.105 0.000 1.312 8 E HN 0.065 nan 8.360 nan 0.000 0.452 9 K N 2.557 123.139 120.400 0.303 0.000 2.284 9 K HA 0.317 4.641 4.320 0.007 0.000 0.287 9 K C 0.686 177.287 176.600 0.001 0.000 1.081 9 K CA -0.065 56.267 56.287 0.075 0.000 0.910 9 K CB -0.259 32.253 32.500 0.020 0.000 1.088 9 K HN 0.452 nan 8.250 nan 0.000 0.478 10 I N 0.876 121.423 120.570 -0.038 0.000 2.353 10 I HA 0.100 4.274 4.170 0.007 0.000 0.248 10 I C 1.224 177.322 176.117 -0.033 0.000 1.119 10 I CA 1.493 62.801 61.300 0.013 0.000 1.417 10 I CB 0.203 38.233 38.000 0.050 0.000 1.078 10 I HN 0.909 nan 8.210 nan 0.000 0.421 11 G N -0.348 108.397 108.800 -0.092 0.000 2.347 11 G HA2 0.301 4.265 3.960 0.007 0.000 0.303 11 G HA3 0.301 4.265 3.960 0.007 0.000 0.303 11 G C -0.946 173.928 174.900 -0.042 0.000 1.481 11 G CA -0.303 44.761 45.100 -0.060 0.000 0.914 11 G HN 0.046 nan 8.290 nan 0.000 0.638 12 E N -0.027 120.187 120.200 0.024 0.000 1.932 12 E HA 0.611 4.965 4.350 0.007 0.000 0.275 12 E C 1.060 177.770 176.600 0.185 0.000 1.159 12 E CA 0.310 56.828 56.400 0.198 0.000 0.905 12 E CB 0.494 30.222 29.700 0.047 0.000 1.059 12 E HN 1.829 nan 8.360 nan 0.000 0.400 13 G N 0.389 109.259 108.800 0.118 0.000 2.683 13 G HA2 0.394 4.358 3.960 0.007 0.000 0.260 13 G HA3 0.394 4.358 3.960 0.007 0.000 0.260 13 G C 1.404 176.357 174.900 0.088 0.000 1.238 13 G CA 0.482 45.602 45.100 0.034 0.000 0.934 13 G HN 0.843 nan 8.290 nan 0.000 0.534 14 T N -2.311 112.256 114.554 0.021 0.000 2.812 14 T HA 0.139 4.493 4.350 0.007 0.000 0.264 14 T C 1.791 176.505 174.700 0.022 0.000 1.042 14 T CA 2.451 64.569 62.100 0.031 0.000 1.140 14 T CB -0.548 68.317 68.868 -0.005 0.000 0.870 14 T HN 1.137 nan 8.240 nan 0.000 0.445 15 Y N 0.628 120.902 120.300 -0.044 0.000 2.683 15 Y HA 0.558 5.112 4.550 0.007 0.000 0.297 15 Y C 1.092 176.858 175.900 -0.224 0.000 1.147 15 Y CA -0.332 57.714 58.100 -0.091 0.000 1.274 15 Y CB -0.562 37.857 38.460 -0.069 0.000 1.143 15 Y HN 0.959 nan 8.280 nan 0.000 0.527 16 G N -1.301 107.246 108.800 -0.422 0.000 2.339 16 G HA2 0.347 4.311 3.960 0.007 0.000 0.381 16 G HA3 0.347 4.311 3.960 0.007 0.000 0.381 16 G C -0.910 173.512 174.900 -0.796 0.000 1.400 16 G CA -0.249 44.330 45.100 -0.870 0.000 1.002 16 G HN 1.126 nan 8.290 nan 0.000 0.633 17 V N -0.469 118.964 119.914 -0.802 0.000 2.811 17 V HA 0.620 4.744 4.120 0.007 0.000 0.302 17 V C 0.297 176.237 176.094 -0.256 0.000 1.063 17 V CA -0.068 62.036 62.300 -0.328 0.000 1.088 17 V CB 1.314 33.027 31.823 -0.182 0.000 0.982 17 V HN 1.101 nan 8.190 nan 0.000 0.485 18 V N 6.787 126.528 119.914 -0.288 0.000 2.540 18 V HA 0.525 4.649 4.120 0.007 0.000 0.302 18 V C -1.139 174.778 176.094 -0.294 0.000 1.035 18 V CA -0.607 61.588 62.300 -0.175 0.000 0.873 18 V CB 1.597 33.377 31.823 -0.072 0.000 0.992 18 V HN 0.833 nan 8.190 nan 0.000 0.428 19 Y N 2.133 122.458 120.300 0.041 0.000 2.485 19 Y HA 0.497 5.049 4.550 0.004 0.000 0.345 19 Y C 0.243 176.156 175.900 0.020 0.000 0.998 19 Y CA -0.989 57.130 58.100 0.031 0.000 1.059 19 Y CB 1.899 40.366 38.460 0.011 0.000 1.234 19 Y HN 0.506 nan 8.280 nan 0.000 0.461 20 K N 2.091 122.599 120.400 0.180 0.000 2.276 20 K HA 0.758 5.082 4.320 0.007 0.000 0.283 20 K C -1.033 175.551 176.600 -0.025 0.000 1.044 20 K CA -0.104 56.171 56.287 -0.021 0.000 0.944 20 K CB 0.364 32.763 32.500 -0.169 0.000 1.012 20 K HN 0.809 nan 8.250 nan 0.000 0.472 21 A N 4.093 126.873 122.820 -0.067 0.000 2.566 21 A HA 0.589 4.913 4.320 0.007 0.000 0.292 21 A C -1.431 176.161 177.584 0.013 0.000 1.112 21 A CA -0.927 51.104 52.037 -0.010 0.000 0.707 21 A CB 1.529 20.539 19.000 0.018 0.000 1.302 21 A HN 0.836 nan 8.150 nan 0.000 0.409 22 R N 0.706 121.248 120.500 0.070 0.000 2.599 22 R HA 0.387 4.731 4.340 0.007 0.000 0.295 22 R C -0.842 175.525 176.300 0.112 0.000 0.963 22 R CA -0.434 55.706 56.100 0.066 0.000 0.883 22 R CB 1.146 31.442 30.300 -0.006 0.000 1.171 22 R HN 0.865 nan 8.270 nan 0.000 0.450 23 N N 2.532 121.277 118.700 0.075 0.000 2.406 23 N HA 0.013 4.757 4.740 0.007 0.000 0.269 23 N C 1.117 176.533 175.510 -0.156 0.000 1.210 23 N CA 0.215 53.185 53.050 -0.133 0.000 0.966 23 N CB 0.915 39.342 38.487 -0.100 0.000 1.293 23 N HN 0.766 nan 8.380 nan 0.000 0.491 24 K N 2.263 122.552 120.400 -0.185 0.000 2.521 24 K HA -0.181 4.143 4.320 0.007 0.000 0.198 24 K C 1.540 178.063 176.600 -0.128 0.000 1.046 24 K CA 2.179 58.385 56.287 -0.134 0.000 0.931 24 K CB -1.436 30.981 32.500 -0.138 0.000 0.764 24 K HN 0.504 nan 8.250 nan 0.000 0.487 25 L N -2.041 119.087 121.223 -0.159 0.000 2.590 25 L HA 0.561 4.905 4.340 0.007 0.000 0.181 25 L C 3.012 179.829 176.870 -0.087 0.000 1.134 25 L CA 1.526 56.292 54.840 -0.123 0.000 0.850 25 L CB -1.338 40.633 42.059 -0.148 0.000 1.172 25 L HN 0.518 nan 8.230 nan 0.000 0.498 26 T N -2.117 112.384 114.554 -0.089 0.000 2.995 26 T HA 0.326 4.680 4.350 0.007 0.000 0.269 26 T C 2.378 177.060 174.700 -0.030 0.000 1.091 26 T CA 2.238 64.308 62.100 -0.049 0.000 1.128 26 T CB -0.570 68.277 68.868 -0.036 0.000 0.891 26 T HN 2.222 nan 8.240 nan 0.000 0.492 27 G N 0.513 109.292 108.800 -0.035 0.000 2.199 27 G HA2 -0.219 3.744 3.960 0.007 0.000 0.254 27 G HA3 -0.219 3.744 3.960 0.007 0.000 0.254 27 G C 0.055 174.955 174.900 -0.001 0.000 0.982 27 G CA 0.448 45.536 45.100 -0.020 0.000 0.632 27 G HN 0.804 nan 8.290 nan 0.000 0.529 28 E N 0.352 120.560 120.200 0.013 0.000 2.415 28 E HA 0.355 4.709 4.350 0.007 0.000 0.263 28 E C 0.200 176.828 176.600 0.046 0.000 0.995 28 E CA -0.188 56.236 56.400 0.040 0.000 0.915 28 E CB 0.686 30.423 29.700 0.062 0.000 0.951 28 E HN 0.126 nan 8.360 nan 0.000 0.449 29 V N 5.922 125.849 119.914 0.021 0.000 2.407 29 V HA 0.276 4.400 4.120 0.007 0.000 0.278 29 V C 0.244 176.332 176.094 -0.010 0.000 1.037 29 V CA -0.232 62.036 62.300 -0.053 0.000 0.900 29 V CB 1.005 32.742 31.823 -0.143 0.000 0.983 29 V HN 0.524 nan 8.190 nan 0.000 0.459 30 V N 2.518 122.421 119.914 -0.019 0.000 3.156 30 V HA 1.021 5.145 4.120 0.007 0.000 0.310 30 V C -0.253 175.901 176.094 0.100 0.000 1.234 30 V CA -1.018 61.333 62.300 0.085 0.000 1.065 30 V CB 2.090 33.959 31.823 0.078 0.000 1.088 30 V HN 0.963 nan 8.190 nan 0.000 0.451 31 A N 1.754 124.707 122.820 0.223 0.000 2.258 31 A HA 0.803 5.127 4.320 0.007 0.000 0.316 31 A C -0.908 176.764 177.584 0.146 0.000 1.279 31 A CA -0.417 51.770 52.037 0.251 0.000 0.876 31 A CB 0.664 19.845 19.000 0.301 0.000 1.170 31 A HN 1.316 nan 8.150 nan 0.000 0.520 32 L N 2.767 124.035 121.223 0.074 0.000 2.272 32 L HA 0.517 4.861 4.340 0.007 0.000 0.289 32 L C 0.043 176.973 176.870 0.100 0.000 1.032 32 L CA -0.071 54.768 54.840 -0.003 0.000 0.810 32 L CB 1.064 43.050 42.059 -0.123 0.000 1.205 32 L HN 0.645 nan 8.230 nan 0.000 0.422 33 K N 5.238 125.707 120.400 0.116 0.000 2.274 33 K HA 0.361 4.685 4.320 0.007 0.000 0.262 33 K C -0.940 175.710 176.600 0.083 0.000 0.961 33 K CA -0.705 55.642 56.287 0.101 0.000 0.833 33 K CB 1.068 33.660 32.500 0.153 0.000 1.102 33 K HN 0.614 nan 8.250 nan 0.000 0.436 34 K N 6.613 127.034 120.400 0.034 0.000 2.253 34 K HA 0.203 4.527 4.320 0.007 0.000 0.277 34 K C -0.237 176.245 176.600 -0.196 0.000 1.053 34 K CA -0.723 55.520 56.287 -0.074 0.000 0.892 34 K CB 0.587 33.099 32.500 0.020 0.000 1.102 34 K HN 0.533 nan 8.250 nan 0.000 0.469 35 I N 4.168 124.598 120.570 -0.234 0.000 2.471 35 I HA 0.060 4.234 4.170 0.007 0.000 0.286 35 I C 1.455 177.451 176.117 -0.201 0.000 1.079 35 I CA 0.387 61.570 61.300 -0.194 0.000 1.398 35 I CB 0.132 38.036 38.000 -0.159 0.000 1.403 35 I HN 0.760 nan 8.210 nan 0.000 0.530 45 P HA 0.146 nan 4.420 nan 0.000 0.265 45 P C 1.074 178.350 177.300 -0.040 0.000 1.187 45 P CA 0.448 63.530 63.100 -0.029 0.000 0.766 45 P CB 0.750 32.434 31.700 -0.027 0.000 0.820 46 S N 0.736 116.428 115.700 -0.014 0.000 2.399 46 S HA -0.185 4.288 4.470 0.007 0.000 0.231 46 S C 1.931 176.521 174.600 -0.017 0.000 1.022 46 S CA 1.758 59.953 58.200 -0.008 0.000 0.983 46 S CB -1.140 62.067 63.200 0.011 0.000 0.803 46 S HN 0.566 nan 8.310 nan 0.000 0.480 47 T N 1.130 115.675 114.554 -0.014 0.000 2.833 47 T HA 0.063 4.417 4.350 0.007 0.000 0.269 47 T C 1.859 176.547 174.700 -0.019 0.000 1.054 47 T CA 1.566 63.660 62.100 -0.010 0.000 1.135 47 T CB -0.852 68.013 68.868 -0.005 0.000 0.869 47 T HN 0.625 nan 8.240 nan 0.000 0.466 48 A N 1.682 124.479 122.820 -0.037 0.000 1.872 48 A HA 0.085 4.409 4.320 0.007 0.000 0.214 48 A C 2.259 179.806 177.584 -0.062 0.000 1.187 48 A CA 1.228 53.235 52.037 -0.050 0.000 0.614 48 A CB -0.611 18.346 19.000 -0.073 0.000 0.826 48 A HN 0.520 nan 8.150 nan 0.000 0.442 49 I N 0.327 120.843 120.570 -0.090 0.000 2.163 49 I HA -0.300 3.874 4.170 0.007 0.000 0.243 49 I C 3.203 179.298 176.117 -0.038 0.000 1.085 49 I CA 2.023 63.267 61.300 -0.093 0.000 1.347 49 I CB -1.893 36.044 38.000 -0.105 0.000 1.044 49 I HN 0.520 nan 8.210 nan 0.000 0.408 50 R N 0.805 121.294 120.500 -0.019 0.000 2.073 50 R HA -0.206 4.138 4.340 0.007 0.000 0.234 50 R C 2.147 178.449 176.300 0.004 0.000 1.134 50 R CA 1.891 57.990 56.100 -0.001 0.000 0.952 50 R CB -1.440 28.862 30.300 0.005 0.000 0.850 50 R HN 0.433 nan 8.270 nan 0.000 0.433 51 E N 0.560 120.761 120.200 0.002 0.000 2.077 51 E HA -0.093 4.261 4.350 0.007 0.000 0.193 51 E C 1.959 178.568 176.600 0.016 0.000 0.989 51 E CA 1.408 57.816 56.400 0.014 0.000 0.800 51 E CB -0.109 29.599 29.700 0.013 0.000 0.746 51 E HN 0.484 nan 8.360 nan 0.000 0.452 52 I N 0.554 121.124 120.570 0.000 0.000 2.226 52 I HA -0.213 3.961 4.170 0.007 0.000 0.245 52 I C 2.202 178.320 176.117 0.002 0.000 1.100 52 I CA 1.266 62.566 61.300 0.000 0.000 1.374 52 I CB -1.312 36.670 38.000 -0.029 0.000 1.057 52 I HN 0.066 nan 8.210 nan 0.000 0.413 53 S N 0.970 116.669 115.700 -0.002 0.000 2.419 53 S HA -0.101 4.373 4.470 0.007 0.000 0.235 53 S C 2.070 176.679 174.600 0.016 0.000 1.019 53 S CA 0.986 59.188 58.200 0.005 0.000 0.982 53 S CB -0.297 62.908 63.200 0.008 0.000 0.789 53 S HN 0.396 nan 8.310 nan 0.000 0.490 54 L N 0.750 121.986 121.223 0.022 0.000 2.201 54 L HA -0.012 4.332 4.340 0.007 0.000 0.212 54 L C 2.015 178.906 176.870 0.036 0.000 1.105 54 L CA 0.778 55.637 54.840 0.031 0.000 0.775 54 L CB -0.497 41.583 42.059 0.035 0.000 0.913 54 L HN 0.301 nan 8.230 nan 0.000 0.440 55 L N -0.065 121.183 121.223 0.042 0.000 2.156 55 L HA -0.179 4.165 4.340 0.007 0.000 0.208 55 L C 2.529 179.429 176.870 0.050 0.000 1.095 55 L CA 0.978 55.854 54.840 0.060 0.000 0.770 55 L CB -0.422 41.691 42.059 0.089 0.000 0.914 55 L HN 0.233 nan 8.230 nan 0.000 0.439 56 K N 0.570 120.985 120.400 0.026 0.000 2.360 56 K HA -0.178 4.146 4.320 0.007 0.000 0.201 56 K C 1.747 178.361 176.600 0.024 0.000 1.046 56 K CA 1.135 57.430 56.287 0.014 0.000 0.945 56 K CB 0.144 32.642 32.500 -0.004 0.000 0.750 56 K HN 0.330 nan 8.250 nan 0.000 0.464 57 E N -0.150 120.069 120.200 0.031 0.000 2.340 57 E HA -0.035 4.319 4.350 0.007 0.000 0.194 57 E C -0.191 176.438 176.600 0.048 0.000 0.996 57 E CA -0.083 56.339 56.400 0.038 0.000 0.869 57 E CB 0.287 30.011 29.700 0.040 0.000 0.835 57 E HN 0.119 nan 8.360 nan 0.000 0.493 58 L N 2.981 124.230 121.223 0.044 0.000 2.376 58 L HA 0.086 4.430 4.340 0.007 0.000 0.250 58 L C -0.942 176.000 176.870 0.119 0.000 1.335 58 L CA 0.131 55.020 54.840 0.081 0.000 1.214 58 L CB -0.435 41.629 42.059 0.009 0.000 1.395 58 L HN -0.123 nan 8.230 nan 0.000 0.424 59 N N 2.362 121.103 118.700 0.068 0.000 2.426 59 N HA 0.334 5.078 4.740 0.007 0.000 0.275 59 N C -1.035 174.256 175.510 -0.364 0.000 1.019 59 N CA -0.348 52.653 53.050 -0.081 0.000 0.941 59 N CB 1.229 39.681 38.487 -0.059 0.000 1.123 59 N HN 0.521 nan 8.380 nan 0.000 0.486 60 H N 0.858 119.638 119.070 -0.482 0.000 3.046 60 H HA 0.302 4.861 4.556 0.006 0.000 0.363 60 H C -2.103 173.023 175.328 -0.338 0.000 1.203 60 H CA -1.140 54.516 56.048 -0.652 0.000 1.169 60 H CB 2.030 31.196 29.762 -0.993 0.000 1.851 60 H HN 0.214 nan 8.280 nan 0.000 0.546 61 P HA -0.066 nan 4.420 nan 0.000 0.219 61 P C -0.292 176.940 177.300 -0.114 0.000 1.146 61 P CA 1.356 64.262 63.100 -0.324 0.000 0.808 61 P CB 0.193 31.659 31.700 -0.390 0.000 0.779 62 N N -1.127 117.628 118.700 0.092 0.000 2.321 62 N HA 0.235 4.979 4.740 0.007 0.000 0.242 62 N C -0.319 175.216 175.510 0.043 0.000 1.141 62 N CA -0.044 53.058 53.050 0.088 0.000 0.864 62 N CB 0.205 38.754 38.487 0.104 0.000 1.100 62 N HN 0.119 nan 8.380 nan 0.000 0.510 63 I N 0.583 121.167 120.570 0.023 0.000 2.478 63 I HA 0.172 4.346 4.170 0.007 0.000 0.287 63 I C -0.278 175.852 176.117 0.022 0.000 1.042 63 I CA -1.113 60.194 61.300 0.012 0.000 1.067 63 I CB 2.242 40.220 38.000 -0.037 0.000 1.233 63 I HN -0.172 nan 8.210 nan 0.000 0.431 64 V N 7.471 127.403 119.914 0.029 0.000 2.539 64 V HA -0.056 4.068 4.120 0.007 0.000 0.300 64 V C 0.607 176.788 176.094 0.146 0.000 1.019 64 V CA 0.425 62.748 62.300 0.038 0.000 1.160 64 V CB 0.557 32.347 31.823 -0.055 0.000 0.901 64 V HN 0.729 nan 8.190 nan 0.000 0.481 65 K N 5.704 126.186 120.400 0.136 0.000 2.416 65 K HA 0.178 4.502 4.320 0.007 0.000 0.283 65 K C -0.490 176.257 176.600 0.245 0.000 1.037 65 K CA -0.642 55.733 56.287 0.147 0.000 0.995 65 K CB 0.628 33.171 32.500 0.072 0.000 0.938 65 K HN 0.646 nan 8.250 nan 0.000 0.475 66 L N 7.162 128.484 121.223 0.166 0.000 2.295 66 L HA 0.137 4.481 4.340 0.007 0.000 0.288 66 L C 0.468 177.279 176.870 -0.098 0.000 1.079 66 L CA 0.312 55.100 54.840 -0.086 0.000 0.830 66 L CB 0.387 42.382 42.059 -0.106 0.000 1.200 66 L HN 0.835 nan 8.230 nan 0.000 0.438 67 L N 2.964 124.121 121.223 -0.109 0.000 2.072 67 L HA 0.113 4.457 4.340 0.007 0.000 0.205 67 L C 0.209 177.048 176.870 -0.052 0.000 1.079 67 L CA 0.855 55.669 54.840 -0.043 0.000 0.752 67 L CB -0.161 41.899 42.059 0.002 0.000 0.906 67 L HN 0.624 nan 8.230 nan 0.000 0.436 68 D N -2.094 118.242 120.400 -0.106 0.000 2.663 68 D HA 0.318 4.962 4.640 0.007 0.000 0.233 68 D C -1.394 174.845 176.300 -0.103 0.000 1.240 68 D CA -0.252 53.712 54.000 -0.061 0.000 0.774 68 D CB 3.367 44.179 40.800 0.019 0.000 1.443 68 D HN -0.391 nan 8.370 nan 0.000 0.441 69 V N 2.125 122.010 119.914 -0.047 0.000 2.409 69 V HA 0.480 4.604 4.120 0.007 0.000 0.291 69 V C 0.080 176.202 176.094 0.046 0.000 1.020 69 V CA -0.562 61.717 62.300 -0.034 0.000 0.848 69 V CB 1.436 33.237 31.823 -0.037 0.000 0.990 69 V HN 0.360 nan 8.190 nan 0.000 0.430 70 I N 4.594 125.223 120.570 0.099 0.000 2.355 70 I HA 0.381 4.555 4.170 0.007 0.000 0.288 70 I C -0.077 176.199 176.117 0.264 0.000 0.999 70 I CA -0.305 61.104 61.300 0.182 0.000 1.163 70 I CB 0.951 39.079 38.000 0.212 0.000 1.316 70 I HN 0.681 nan 8.210 nan 0.000 0.454 71 H N 6.519 125.646 119.070 0.094 0.000 2.632 71 H HA 0.400 4.959 4.556 0.006 0.000 0.258 71 H C -0.907 174.470 175.328 0.082 0.000 1.278 71 H CA -0.466 55.624 56.048 0.070 0.000 1.352 71 H CB 0.587 30.367 29.762 0.030 0.000 1.418 71 H HN 0.701 nan 8.280 nan 0.000 0.513 72 T N 0.649 115.304 114.554 0.168 0.000 2.906 72 T HA 0.184 4.538 4.350 0.007 0.000 0.295 72 T C 0.204 174.959 174.700 0.091 0.000 1.075 72 T CA -1.016 61.119 62.100 0.059 0.000 1.005 72 T CB 1.968 70.893 68.868 0.095 0.000 1.136 72 T HN 0.620 nan 8.240 nan 0.000 0.498 73 E N 1.245 121.463 120.200 0.029 0.000 2.494 73 E HA -0.280 4.074 4.350 0.007 0.000 0.249 73 E C -0.162 176.465 176.600 0.045 0.000 1.184 73 E CA 0.515 56.941 56.400 0.043 0.000 0.727 73 E CB -1.263 28.488 29.700 0.086 0.000 1.281 73 E HN 0.791 nan 8.360 nan 0.000 0.405 74 N N -2.679 116.028 118.700 0.012 0.000 2.725 74 N HA -0.218 4.526 4.740 0.007 0.000 0.249 74 N C -0.134 175.444 175.510 0.114 0.000 1.103 74 N CA 2.014 55.109 53.050 0.076 0.000 0.707 74 N CB -1.199 37.317 38.487 0.049 0.000 1.043 74 N HN 0.634 nan 8.380 nan 0.000 0.553 75 K N -0.018 120.453 120.400 0.119 0.000 2.340 75 K HA 0.781 5.105 4.320 0.007 0.000 0.244 75 K C -0.678 175.873 176.600 -0.082 0.000 0.973 75 K CA -0.648 55.612 56.287 -0.045 0.000 0.828 75 K CB 1.858 34.287 32.500 -0.118 0.000 1.226 75 K HN 0.115 nan 8.250 nan 0.000 0.437 76 L N 1.587 122.610 121.223 -0.333 0.000 2.333 76 L HA 0.710 5.054 4.340 0.007 0.000 0.280 76 L C -1.751 174.839 176.870 -0.468 0.000 1.004 76 L CA -0.855 53.819 54.840 -0.277 0.000 0.820 76 L CB 1.057 42.986 42.059 -0.217 0.000 1.247 76 L HN 0.710 nan 8.230 nan 0.000 0.416 77 Y N 5.072 125.357 120.300 -0.025 0.000 2.409 77 Y HA 0.640 5.194 4.550 0.006 0.000 0.343 77 Y C -0.614 175.218 175.900 -0.113 0.000 0.973 77 Y CA -0.783 57.279 58.100 -0.063 0.000 1.064 77 Y CB 1.813 40.233 38.460 -0.066 0.000 1.207 77 Y HN 0.352 nan 8.280 nan 0.000 0.452 78 L N 4.160 125.381 121.223 -0.004 0.000 2.313 78 L HA 0.655 4.999 4.340 0.007 0.000 0.283 78 L C -0.955 175.745 176.870 -0.282 0.000 1.013 78 L CA -1.145 53.571 54.840 -0.207 0.000 0.816 78 L CB 1.547 43.481 42.059 -0.208 0.000 1.236 78 L HN 0.331 nan 8.230 nan 0.000 0.419 79 V N 3.540 123.219 119.914 -0.391 0.000 2.328 79 V HA 0.419 4.543 4.120 0.007 0.000 0.278 79 V C -0.317 175.568 176.094 -0.349 0.000 1.021 79 V CA -0.290 61.832 62.300 -0.297 0.000 0.838 79 V CB 0.934 32.628 31.823 -0.215 0.000 0.999 79 V HN 0.386 nan 8.190 nan 0.000 0.447 80 F N 1.992 121.939 119.950 -0.004 0.000 2.541 80 F HA 0.472 5.002 4.527 0.006 0.000 0.331 80 F C 0.739 176.569 175.800 0.050 0.000 1.057 80 F CA -0.977 57.036 58.000 0.022 0.000 0.975 80 F CB 1.226 40.236 39.000 0.016 0.000 1.246 80 F HN 0.598 nan 8.300 nan 0.000 0.484 81 E N 1.393 121.759 120.200 0.276 0.000 2.418 81 E HA 0.057 4.411 4.350 0.007 0.000 0.261 81 E C -1.504 175.219 176.600 0.204 0.000 1.070 81 E CA -0.279 56.233 56.400 0.188 0.000 0.931 81 E CB 0.680 30.456 29.700 0.127 0.000 0.954 81 E HN 0.475 nan 8.360 nan 0.000 0.439 82 F N 3.900 123.865 119.950 0.024 0.000 2.420 82 F HA 0.421 4.952 4.527 0.005 0.000 0.342 82 F C -1.405 174.354 175.800 -0.068 0.000 1.113 82 F CA -0.778 57.199 58.000 -0.039 0.000 1.059 82 F CB 0.749 39.700 39.000 -0.082 0.000 1.128 82 F HN 0.397 nan 8.300 nan 0.000 0.475 83 L N 5.820 126.545 121.223 -0.830 0.000 2.354 83 L HA 0.339 4.682 4.340 0.007 0.000 0.269 83 L C 0.331 176.598 176.870 -1.004 0.000 1.005 83 L CA -0.497 53.989 54.840 -0.590 0.000 0.819 83 L CB 1.805 43.676 42.059 -0.313 0.000 1.311 83 L HN 0.605 nan 8.230 nan 0.000 0.423 84 H N -0.093 118.672 119.070 -0.507 0.000 2.555 84 H HA 0.106 4.665 4.556 0.006 0.000 0.269 84 H C -0.455 174.741 175.328 -0.220 0.000 0.988 84 H CA 0.370 56.220 56.048 -0.330 0.000 1.178 84 H CB 0.152 29.883 29.762 -0.052 0.000 1.373 84 H HN 0.485 nan 8.280 nan 0.000 0.588 85 Q N -0.010 119.703 119.800 -0.144 0.000 2.578 85 Q HA 0.252 4.596 4.340 0.007 0.000 0.284 85 Q C -1.691 174.231 176.000 -0.129 0.000 0.960 85 Q CA -1.053 54.692 55.803 -0.096 0.000 0.809 85 Q CB 1.755 30.478 28.738 -0.025 0.000 1.462 85 Q HN 0.160 nan 8.270 nan 0.000 0.392 86 D N 0.236 120.582 120.400 -0.090 0.000 2.326 86 D HA 0.270 4.914 4.640 0.007 0.000 0.251 86 D C 0.558 176.831 176.300 -0.046 0.000 1.023 86 D CA -0.920 53.020 54.000 -0.100 0.000 0.966 86 D CB 1.198 41.943 40.800 -0.093 0.000 1.156 86 D HN 0.460 nan 8.370 nan 0.000 0.494 87 L N 0.335 121.517 121.223 -0.068 0.000 2.191 87 L HA -0.055 4.288 4.340 0.007 0.000 0.212 87 L C 2.017 178.944 176.870 0.096 0.000 1.103 87 L CA 1.758 56.609 54.840 0.018 0.000 0.769 87 L CB -0.658 41.367 42.059 -0.056 0.000 0.908 87 L HN 0.637 nan 8.230 nan 0.000 0.438 88 K N -0.143 120.276 120.400 0.032 0.000 2.026 88 K HA -0.225 4.099 4.320 0.007 0.000 0.208 88 K C 2.282 178.924 176.600 0.069 0.000 1.048 88 K CA 2.102 58.416 56.287 0.045 0.000 0.929 88 K CB -0.146 32.359 32.500 0.009 0.000 0.713 88 K HN 0.329 nan 8.250 nan 0.000 0.439 89 K N 0.441 120.883 120.400 0.071 0.000 2.097 89 K HA -0.165 4.159 4.320 0.007 0.000 0.206 89 K C 1.842 178.524 176.600 0.136 0.000 1.049 89 K CA 1.652 57.989 56.287 0.082 0.000 0.933 89 K CB -1.105 31.437 32.500 0.070 0.000 0.717 89 K HN 0.345 nan 8.250 nan 0.000 0.442 90 F N 0.924 120.882 119.950 0.012 0.000 2.186 90 F HA 0.041 4.571 4.527 0.006 0.000 0.299 90 F C 2.288 178.122 175.800 0.057 0.000 1.090 90 F CA 1.434 59.457 58.000 0.038 0.000 1.307 90 F CB -0.108 38.925 39.000 0.055 0.000 1.019 90 F HN 0.118 nan 8.300 nan 0.000 0.489 91 M N -0.328 119.287 119.600 0.025 0.000 2.175 91 M HA -0.188 4.296 4.480 0.007 0.000 0.264 91 M C 1.725 177.981 176.300 -0.073 0.000 1.063 91 M CA 1.558 56.822 55.300 -0.060 0.000 1.119 91 M CB -0.581 32.048 32.600 0.048 0.000 1.377 91 M HN 0.003 nan 8.290 nan 0.000 0.415 92 D N 0.853 121.242 120.400 -0.019 0.000 2.097 92 D HA -0.073 4.571 4.640 0.007 0.000 0.197 92 D C 1.952 178.228 176.300 -0.041 0.000 0.984 92 D CA 1.593 55.586 54.000 -0.012 0.000 0.826 92 D CB -0.161 40.650 40.800 0.018 0.000 0.973 92 D HN 0.329 nan 8.370 nan 0.000 0.460 93 A N 0.138 122.925 122.820 -0.055 0.000 2.172 93 A HA -0.031 4.293 4.320 0.007 0.000 0.216 93 A C 1.913 179.423 177.584 -0.122 0.000 1.154 93 A CA 0.941 52.943 52.037 -0.058 0.000 0.701 93 A CB 0.035 19.027 19.000 -0.013 0.000 0.789 93 A HN 0.090 nan 8.150 nan 0.000 0.465 94 S N -0.989 114.581 115.700 -0.217 0.000 2.593 94 S HA 0.425 4.899 4.470 0.007 0.000 0.236 94 S C 1.687 176.207 174.600 -0.134 0.000 0.991 94 S CA 0.243 58.303 58.200 -0.233 0.000 0.963 94 S CB 0.448 63.374 63.200 -0.456 0.000 0.865 94 S HN 0.692 nan 8.310 nan 0.000 0.488 95 A N 2.012 124.778 122.820 -0.090 0.000 1.883 95 A HA -0.041 4.283 4.320 0.007 0.000 0.217 95 A C 1.800 179.356 177.584 -0.046 0.000 1.186 95 A CA 1.324 53.327 52.037 -0.056 0.000 0.624 95 A CB -0.589 18.390 19.000 -0.034 0.000 0.822 95 A HN 0.515 nan 8.150 nan 0.000 0.444 96 L N -1.687 119.512 121.223 -0.040 0.000 2.418 96 L HA -0.001 4.342 4.340 0.007 0.000 0.218 96 L C 2.485 179.335 176.870 -0.034 0.000 1.125 96 L CA 1.418 56.239 54.840 -0.031 0.000 0.835 96 L CB -0.282 41.764 42.059 -0.022 0.000 0.953 96 L HN 0.525 nan 8.230 nan 0.000 0.454 97 T N -1.281 113.248 114.554 -0.042 0.000 3.026 97 T HA 0.339 4.693 4.350 0.007 0.000 0.245 97 T C 0.751 175.424 174.700 -0.044 0.000 1.004 97 T CA 0.639 62.715 62.100 -0.040 0.000 1.069 97 T CB 0.261 69.107 68.868 -0.038 0.000 1.005 97 T HN 0.446 nan 8.240 nan 0.000 0.472 98 G N 1.408 110.171 108.800 -0.062 0.000 2.895 98 G HA2 -0.101 3.862 3.960 0.007 0.000 0.686 98 G HA3 -0.101 3.862 3.960 0.007 0.000 0.686 98 G C -0.581 174.284 174.900 -0.059 0.000 1.108 98 G CA -0.493 44.572 45.100 -0.057 0.000 0.761 98 G HN 0.589 nan 8.290 nan 0.000 0.611 99 I N 3.378 123.914 120.570 -0.057 0.000 2.598 99 I HA 0.135 4.309 4.170 0.007 0.000 0.284 99 I C -1.426 174.710 176.117 0.031 0.000 1.140 99 I CA -1.331 59.960 61.300 -0.014 0.000 1.420 99 I CB 0.729 38.771 38.000 0.070 0.000 1.387 99 I HN 0.247 nan 8.210 nan 0.000 0.553 100 P HA -0.066 nan 4.420 nan 0.000 0.265 100 P C 0.573 177.892 177.300 0.031 0.000 1.193 100 P CA -0.256 62.857 63.100 0.022 0.000 0.765 100 P CB 0.614 32.323 31.700 0.014 0.000 0.823 101 L N 7.393 128.639 121.223 0.037 0.000 2.021 101 L HA -0.146 4.197 4.340 0.007 0.000 0.215 101 L C -0.933 175.950 176.870 0.022 0.000 1.074 101 L CA 2.634 57.513 54.840 0.065 0.000 0.760 101 L CB -2.033 40.064 42.059 0.063 0.000 0.889 101 L HN 0.413 nan 8.230 nan 0.000 0.433 102 P HA -0.175 nan 4.420 nan 0.000 0.216 102 P C 1.866 179.113 177.300 -0.088 0.000 1.150 102 P CA 1.181 64.240 63.100 -0.069 0.000 0.837 102 P CB -0.075 31.586 31.700 -0.066 0.000 0.786 103 L N -1.092 120.071 121.223 -0.100 0.000 2.131 103 L HA -0.019 4.325 4.340 0.007 0.000 0.206 103 L C 2.106 178.820 176.870 -0.260 0.000 1.087 103 L CA 1.477 56.167 54.840 -0.250 0.000 0.767 103 L CB -1.048 40.877 42.059 -0.224 0.000 0.917 103 L HN -0.126 nan 8.230 nan 0.000 0.441 104 I N -0.444 120.115 120.570 -0.018 0.000 2.226 104 I HA -0.327 3.847 4.170 0.007 0.000 0.245 104 I C 2.519 178.744 176.117 0.181 0.000 1.100 104 I CA 1.509 62.901 61.300 0.153 0.000 1.374 104 I CB -0.357 37.797 38.000 0.257 0.000 1.057 104 I HN 0.290 nan 8.210 nan 0.000 0.413 105 K N 0.509 120.987 120.400 0.130 0.000 2.057 105 K HA -0.214 4.110 4.320 0.007 0.000 0.207 105 K C 2.368 179.089 176.600 0.203 0.000 1.049 105 K CA 1.774 58.144 56.287 0.138 0.000 0.931 105 K CB -0.100 32.302 32.500 -0.163 0.000 0.714 105 K HN 0.141 nan 8.250 nan 0.000 0.440 106 S N -0.521 115.215 115.700 0.061 0.000 2.356 106 S HA -0.155 4.319 4.470 0.007 0.000 0.223 106 S C 1.895 176.638 174.600 0.240 0.000 1.032 106 S CA 0.997 59.250 58.200 0.088 0.000 1.005 106 S CB -0.363 62.804 63.200 -0.055 0.000 0.867 106 S HN 0.383 nan 8.310 nan 0.000 0.449 107 Y N 1.207 121.575 120.300 0.114 0.000 2.145 107 Y HA 0.024 4.578 4.550 0.007 0.000 0.286 107 Y C 2.315 178.255 175.900 0.067 0.000 1.145 107 Y CA 0.591 58.736 58.100 0.076 0.000 1.148 107 Y CB -1.304 37.202 38.460 0.075 0.000 0.981 107 Y HN 0.306 nan 8.280 nan 0.000 0.507 108 L N -0.825 120.562 121.223 0.273 0.000 2.046 108 L HA -0.218 4.125 4.340 0.007 0.000 0.208 108 L C 2.246 179.180 176.870 0.106 0.000 1.077 108 L CA 1.537 56.467 54.840 0.150 0.000 0.747 108 L CB -1.127 40.968 42.059 0.060 0.000 0.896 108 L HN 0.131 nan 8.230 nan 0.000 0.432 109 F N 0.258 120.170 119.950 -0.064 0.000 2.095 109 F HA -0.257 4.274 4.527 0.006 0.000 0.298 109 F C 2.497 178.159 175.800 -0.230 0.000 1.104 109 F CA 2.072 59.807 58.000 -0.442 0.000 1.232 109 F CB -0.396 38.367 39.000 -0.396 0.000 0.987 109 F HN 0.235 nan 8.300 nan 0.000 0.475 110 Q N -0.041 119.735 119.800 -0.040 0.000 2.079 110 Q HA -0.167 4.176 4.340 0.007 0.000 0.200 110 Q C 2.344 178.268 176.000 -0.126 0.000 0.974 110 Q CA 1.779 57.526 55.803 -0.093 0.000 0.840 110 Q CB -0.313 28.459 28.738 0.056 0.000 0.898 110 Q HN 0.460 nan 8.270 nan 0.000 0.430 111 L N 0.232 121.408 121.223 -0.079 0.000 2.093 111 L HA -0.178 4.166 4.340 0.007 0.000 0.208 111 L C 2.222 179.015 176.870 -0.127 0.000 1.085 111 L CA 0.792 55.583 54.840 -0.082 0.000 0.755 111 L CB -0.318 41.712 42.059 -0.048 0.000 0.904 111 L HN 0.252 nan 8.230 nan 0.000 0.435 112 L N -0.836 120.280 121.223 -0.178 0.000 2.141 112 L HA -0.202 4.142 4.340 0.007 0.000 0.209 112 L C 2.667 179.380 176.870 -0.262 0.000 1.094 112 L CA 1.107 55.829 54.840 -0.196 0.000 0.763 112 L CB -0.358 41.563 42.059 -0.229 0.000 0.908 112 L HN 0.335 nan 8.230 nan 0.000 0.437 113 Q N -0.442 119.147 119.800 -0.352 0.000 2.079 113 Q HA -0.142 4.202 4.340 0.007 0.000 0.200 113 Q C 2.308 178.104 176.000 -0.340 0.000 0.974 113 Q CA 1.445 57.064 55.803 -0.307 0.000 0.840 113 Q CB -0.362 28.212 28.738 -0.273 0.000 0.898 113 Q HN 0.598 nan 8.270 nan 0.000 0.430 114 G N 0.898 109.505 108.800 -0.322 0.000 2.421 114 G HA2 -0.222 3.742 3.960 0.007 0.000 0.216 114 G HA3 -0.222 3.742 3.960 0.007 0.000 0.216 114 G C 1.404 176.093 174.900 -0.351 0.000 1.171 114 G CA 0.483 45.322 45.100 -0.434 0.000 0.775 114 G HN 0.163 nan 8.290 nan 0.000 0.543 115 L N 0.620 121.689 121.223 -0.256 0.000 2.046 115 L HA -0.063 4.281 4.340 0.007 0.000 0.208 115 L C 3.443 180.038 176.870 -0.459 0.000 1.077 115 L CA 0.988 55.592 54.840 -0.393 0.000 0.747 115 L CB -0.479 41.394 42.059 -0.310 0.000 0.896 115 L HN 0.322 nan 8.230 nan 0.000 0.432 116 A N -0.047 122.636 122.820 -0.229 0.000 1.908 116 A HA -0.289 4.035 4.320 0.007 0.000 0.218 116 A C 2.151 179.700 177.584 -0.058 0.000 1.181 116 A CA 1.736 53.721 52.037 -0.087 0.000 0.627 116 A CB -0.815 18.150 19.000 -0.058 0.000 0.818 116 A HN 0.406 nan 8.150 nan 0.000 0.445 117 F N 0.500 120.277 119.950 -0.290 0.000 2.051 117 F HA -0.233 4.298 4.527 0.006 0.000 0.296 117 F C 2.557 178.283 175.800 -0.124 0.000 1.122 117 F CA 1.758 59.620 58.000 -0.230 0.000 1.201 117 F CB -0.854 37.813 39.000 -0.556 0.000 0.978 117 F HN 0.308 nan 8.300 nan 0.000 0.472 118 C N 0.363 119.467 119.300 -0.326 0.000 2.413 118 C HA -0.237 4.227 4.460 0.007 0.000 0.276 118 C C 2.686 177.651 174.990 -0.041 0.000 1.236 118 C CA 1.673 60.474 59.018 -0.363 0.000 1.735 118 C CB -1.912 25.466 27.740 -0.604 0.000 2.031 118 C HN 0.570 nan 8.230 nan 0.000 0.474 119 H N 0.836 119.898 119.070 -0.012 0.000 2.422 119 H HA -0.137 4.422 4.556 0.006 0.000 0.298 119 H C 2.450 177.770 175.328 -0.013 0.000 1.098 119 H CA 1.462 57.533 56.048 0.038 0.000 1.315 119 H CB -0.077 29.725 29.762 0.067 0.000 1.382 119 H HN 0.631 nan 8.280 nan 0.000 0.523 120 S N 0.309 116.044 115.700 0.058 0.000 2.447 120 S HA -0.153 4.321 4.470 0.007 0.000 0.233 120 S C 1.237 175.724 174.600 -0.188 0.000 1.006 120 S CA 1.070 59.236 58.200 -0.058 0.000 0.957 120 S CB -0.198 62.946 63.200 -0.093 0.000 0.773 120 S HN 0.505 nan 8.310 nan 0.000 0.507 121 H N 1.142 120.083 119.070 -0.215 0.000 2.529 121 H HA 0.463 5.023 4.556 0.007 0.000 0.277 121 H C 0.340 175.621 175.328 -0.078 0.000 1.004 121 H CA -0.083 55.848 56.048 -0.195 0.000 1.167 121 H CB 0.247 29.807 29.762 -0.336 0.000 1.445 121 H HN 0.090 nan 8.280 nan 0.000 0.554 122 R N -0.552 119.985 120.500 0.061 0.000 3.776 122 R HA -0.113 4.231 4.340 0.007 0.000 0.312 122 R C -1.089 175.287 176.300 0.126 0.000 1.181 122 R CA 0.294 56.441 56.100 0.078 0.000 0.836 122 R CB -2.685 27.639 30.300 0.040 0.000 1.324 122 R HN 0.119 nan 8.270 nan 0.000 0.501 123 V N 2.241 122.265 119.914 0.183 0.000 2.417 123 V HA 0.512 4.636 4.120 0.007 0.000 0.291 123 V C 0.881 177.257 176.094 0.469 0.000 1.024 123 V CA -0.670 61.783 62.300 0.254 0.000 0.861 123 V CB 2.231 34.166 31.823 0.187 0.000 0.985 123 V HN 0.102 nan 8.190 nan 0.000 0.436 124 L N 3.239 124.710 121.223 0.412 0.000 2.334 124 L HA 0.566 4.910 4.340 0.007 0.000 0.270 124 L C 1.204 178.185 176.870 0.185 0.000 1.018 124 L CA -0.813 54.279 54.840 0.420 0.000 0.811 124 L CB 1.371 43.586 42.059 0.260 0.000 1.271 124 L HN 0.663 nan 8.230 nan 0.000 0.443 125 H N 1.729 120.628 119.070 -0.285 0.000 2.344 125 H HA 0.066 4.626 4.556 0.006 0.000 0.307 125 H C 0.875 176.017 175.328 -0.310 0.000 1.057 125 H CA 1.586 57.114 56.048 -0.867 0.000 1.373 125 H CB 0.607 29.642 29.762 -1.211 0.000 1.421 125 H HN 0.672 nan 8.280 nan 0.000 0.532 126 R N -0.971 119.556 120.500 0.045 0.000 3.606 126 R HA -0.188 4.156 4.340 0.007 0.000 0.439 126 R C -0.310 176.018 176.300 0.048 0.000 0.585 126 R CA 1.517 57.630 56.100 0.021 0.000 1.521 126 R CB -1.468 28.843 30.300 0.018 0.000 2.112 126 R HN 0.354 nan 8.270 nan 0.000 0.375 127 D N 0.542 121.076 120.400 0.223 0.000 2.945 127 D HA 0.281 4.925 4.640 0.007 0.000 0.369 127 D C -0.684 175.636 176.300 0.033 0.000 1.294 127 D CA -0.220 53.860 54.000 0.133 0.000 0.778 127 D CB 0.361 41.210 40.800 0.080 0.000 1.188 127 D HN 0.112 nan 8.370 nan 0.000 0.479 128 L N 1.915 123.025 121.223 -0.188 0.000 2.455 128 L HA 0.277 4.621 4.340 0.007 0.000 0.272 128 L C 0.552 177.218 176.870 -0.341 0.000 1.174 128 L CA 0.455 55.017 54.840 -0.464 0.000 0.869 128 L CB 0.410 42.222 42.059 -0.412 0.000 1.130 128 L HN 0.189 nan 8.230 nan 0.000 0.474 129 K N 2.085 122.225 120.400 -0.433 0.000 2.597 129 K HA 0.397 4.721 4.320 0.007 0.000 0.282 129 K C -2.801 173.529 176.600 -0.451 0.000 0.975 129 K CA -1.650 54.254 56.287 -0.638 0.000 0.867 129 K CB 1.349 33.630 32.500 -0.366 0.000 1.465 129 K HN -0.068 nan 8.250 nan 0.000 0.417 130 P HA -0.206 nan 4.420 nan 0.000 0.217 130 P C 0.679 177.885 177.300 -0.157 0.000 1.148 130 P CA 1.536 64.506 63.100 -0.216 0.000 0.828 130 P CB 0.158 31.796 31.700 -0.103 0.000 0.783 131 Q N -0.655 119.055 119.800 -0.149 0.000 2.291 131 Q HA -0.114 4.230 4.340 0.007 0.000 0.205 131 Q C 0.897 176.820 176.000 -0.127 0.000 0.970 131 Q CA 1.320 57.054 55.803 -0.115 0.000 0.876 131 Q CB -0.874 27.805 28.738 -0.097 0.000 0.935 131 Q HN 0.482 nan 8.270 nan 0.000 0.455 132 N N -0.462 118.147 118.700 -0.152 0.000 2.321 132 N HA 0.146 4.890 4.740 0.007 0.000 0.242 132 N C -0.861 174.553 175.510 -0.159 0.000 1.141 132 N CA -0.021 52.945 53.050 -0.139 0.000 0.864 132 N CB 0.301 38.737 38.487 -0.084 0.000 1.100 132 N HN 0.048 nan 8.380 nan 0.000 0.510 133 L N 1.043 122.159 121.223 -0.178 0.000 2.298 133 L HA 0.492 4.836 4.340 0.007 0.000 0.284 133 L C -0.641 176.109 176.870 -0.200 0.000 1.013 133 L CA -0.760 53.966 54.840 -0.190 0.000 0.824 133 L CB 1.443 43.377 42.059 -0.208 0.000 1.221 133 L HN 0.049 nan 8.230 nan 0.000 0.418 134 L N 5.232 126.334 121.223 -0.201 0.000 2.325 134 L HA 0.657 5.001 4.340 0.007 0.000 0.278 134 L C -0.140 176.583 176.870 -0.245 0.000 1.023 134 L CA -0.731 53.981 54.840 -0.213 0.000 0.811 134 L CB 1.921 43.857 42.059 -0.204 0.000 1.249 134 L HN 0.549 nan 8.230 nan 0.000 0.431 135 I N -0.233 120.187 120.570 -0.251 0.000 2.740 135 I HA 0.658 4.832 4.170 0.007 0.000 0.303 135 I C -0.996 175.019 176.117 -0.170 0.000 1.044 135 I CA -0.714 60.428 61.300 -0.263 0.000 1.064 135 I CB 2.213 39.982 38.000 -0.385 0.000 1.249 135 I HN 0.628 nan 8.210 nan 0.000 0.433 136 N N 0.677 119.306 118.700 -0.118 0.000 2.545 136 N HA 0.341 5.085 4.740 0.007 0.000 0.289 136 N C 0.512 175.981 175.510 -0.069 0.000 1.279 136 N CA -0.223 52.786 53.050 -0.068 0.000 0.824 136 N CB 0.830 39.299 38.487 -0.030 0.000 1.395 136 N HN 0.742 nan 8.380 nan 0.000 0.526 137 T N -3.512 111.006 114.554 -0.061 0.000 3.051 137 T HA -0.004 4.350 4.350 0.007 0.000 0.269 137 T C 0.623 175.304 174.700 -0.031 0.000 1.127 137 T CA 0.790 62.855 62.100 -0.058 0.000 1.107 137 T CB -0.266 68.562 68.868 -0.067 0.000 0.898 137 T HN 0.496 nan 8.240 nan 0.000 0.517 138 E N 1.037 121.225 120.200 -0.020 0.000 2.371 138 E HA 0.190 4.544 4.350 0.007 0.000 0.194 138 E C 1.756 178.360 176.600 0.006 0.000 1.012 138 E CA 0.706 57.102 56.400 -0.007 0.000 0.860 138 E CB 0.010 29.707 29.700 -0.005 0.000 0.811 138 E HN 0.750 nan 8.360 nan 0.000 0.502 139 G N 0.861 109.673 108.800 0.021 0.000 2.184 139 G HA2 -0.201 3.763 3.960 0.007 0.000 0.206 139 G HA3 -0.201 3.763 3.960 0.007 0.000 0.206 139 G C 0.410 175.403 174.900 0.155 0.000 0.995 139 G CA 0.044 45.185 45.100 0.069 0.000 0.651 139 G HN 0.484 nan 8.290 nan 0.000 0.511 140 A N -0.223 122.644 122.820 0.079 0.000 2.302 140 A HA 0.860 5.184 4.320 0.007 0.000 0.285 140 A C -0.052 177.522 177.584 -0.018 0.000 1.105 140 A CA 0.097 52.167 52.037 0.054 0.000 0.816 140 A CB 0.992 19.991 19.000 -0.002 0.000 1.067 140 A HN 1.401 nan 8.150 nan 0.000 0.489 141 I N 0.190 120.717 120.570 -0.071 0.000 2.686 141 I HA 0.534 4.708 4.170 0.007 0.000 0.295 141 I C -0.994 175.037 176.117 -0.143 0.000 1.114 141 I CA -0.578 60.574 61.300 -0.247 0.000 1.038 141 I CB 1.841 39.528 38.000 -0.523 0.000 1.238 141 I HN 0.716 nan 8.210 nan 0.000 0.420 142 K N 7.014 127.325 120.400 -0.149 0.000 2.426 142 K HA 0.548 4.872 4.320 0.007 0.000 0.251 142 K C -1.519 175.038 176.600 -0.072 0.000 0.941 142 K CA -0.843 55.394 56.287 -0.084 0.000 0.808 142 K CB 2.583 35.043 32.500 -0.068 0.000 1.265 142 K HN 0.477 nan 8.250 nan 0.000 0.432 143 L N 2.117 123.343 121.223 0.006 0.000 2.319 143 L HA 0.413 4.757 4.340 0.007 0.000 0.280 143 L C 0.023 176.962 176.870 0.115 0.000 1.099 143 L CA -0.270 54.627 54.840 0.095 0.000 0.828 143 L CB 1.053 43.316 42.059 0.339 0.000 1.150 143 L HN 0.708 nan 8.230 nan 0.000 0.442 144 A N 1.799 124.652 122.820 0.055 0.000 2.356 144 A HA 0.598 4.922 4.320 0.007 0.000 0.323 144 A C -0.119 177.471 177.584 0.011 0.000 1.119 144 A CA -0.443 51.561 52.037 -0.055 0.000 0.790 144 A CB 1.019 19.904 19.000 -0.193 0.000 1.273 144 A HN 0.805 nan 8.150 nan 0.000 0.452 145 D N -1.149 119.133 120.400 -0.195 0.000 2.870 145 D HA -0.157 4.487 4.640 0.007 0.000 0.228 145 D C -0.561 175.601 176.300 -0.230 0.000 1.147 145 D CA 1.140 55.033 54.000 -0.180 0.000 0.757 145 D CB -1.480 39.232 40.800 -0.145 0.000 1.091 145 D HN 0.412 nan 8.370 nan 0.000 0.429 146 F N 0.720 120.564 119.950 -0.177 0.000 2.495 146 F HA 0.415 4.946 4.527 0.007 0.000 0.365 146 F C 1.859 177.571 175.800 -0.146 0.000 1.090 146 F CA 1.469 59.334 58.000 -0.226 0.000 1.235 146 F CB 0.837 39.856 39.000 0.032 0.000 1.119 146 F HN 0.179 nan 8.300 nan 0.000 0.562 147 G N 4.544 113.357 108.800 0.022 0.000 2.234 147 G HA2 -0.324 3.640 3.960 0.007 0.000 0.260 147 G HA3 -0.324 3.640 3.960 0.007 0.000 0.260 147 G C 1.106 176.012 174.900 0.010 0.000 0.987 147 G CA 0.451 45.617 45.100 0.110 0.000 0.625 147 G HN 0.653 nan 8.290 nan 0.000 0.532 148 L N 0.323 121.514 121.223 -0.054 0.000 2.362 148 L HA 0.151 4.495 4.340 0.007 0.000 0.219 148 L C 3.164 180.004 176.870 -0.049 0.000 1.134 148 L CA 1.269 56.090 54.840 -0.032 0.000 0.807 148 L CB -0.561 41.480 42.059 -0.029 0.000 0.927 148 L HN 0.456 nan 8.230 nan 0.000 0.447 149 A N 0.221 122.990 122.820 -0.085 0.000 1.873 149 A HA -0.146 4.178 4.320 0.007 0.000 0.215 149 A C 1.803 179.390 177.584 0.004 0.000 1.186 149 A CA 0.635 52.647 52.037 -0.043 0.000 0.616 149 A CB -0.284 18.686 19.000 -0.051 0.000 0.823 149 A HN 0.316 nan 8.150 nan 0.000 0.442 156 V N -0.258 119.662 119.914 0.009 0.000 2.453 156 V HA -0.005 4.118 4.120 0.007 0.000 0.247 156 V C 0.989 177.086 176.094 0.005 0.000 1.048 156 V CA 1.388 63.691 62.300 0.005 0.000 1.049 156 V CB -0.551 31.277 31.823 0.008 0.000 0.672 156 V HN 0.428 nan 8.190 nan 0.000 0.457 157 R N -0.032 120.476 120.500 0.014 0.000 2.888 157 R HA 0.534 4.878 4.340 0.007 0.000 0.266 157 R C 0.032 176.335 176.300 0.005 0.000 1.020 157 R CA -0.210 55.898 56.100 0.013 0.000 0.963 157 R CB 1.084 31.413 30.300 0.048 0.000 1.197 157 R HN 0.352 nan 8.270 nan 0.000 0.481 158 T N -1.827 112.717 114.554 -0.017 0.000 2.810 158 T HA 0.131 4.485 4.350 0.007 0.000 0.277 158 T C 1.411 176.088 174.700 -0.039 0.000 0.973 158 T CA -0.367 61.743 62.100 0.017 0.000 0.949 158 T CB 0.146 69.027 68.868 0.022 0.000 1.075 158 T HN 0.618 nan 8.240 nan 0.000 0.537 159 Y N -0.332 119.879 120.300 -0.149 0.000 2.465 159 Y HA 0.042 4.598 4.550 0.009 0.000 0.289 159 Y C 1.916 177.595 175.900 -0.368 0.000 1.150 159 Y CA 0.944 58.922 58.100 -0.204 0.000 1.293 159 Y CB -1.846 36.535 38.460 -0.132 0.000 0.977 159 Y HN 0.706 nan 8.280 nan 0.000 0.556 160 T N -3.649 110.351 114.554 -0.924 0.000 3.186 160 T HA 0.179 4.533 4.350 0.007 0.000 0.257 160 T C 0.252 174.667 174.700 -0.476 0.000 1.029 160 T CA 0.271 61.873 62.100 -0.829 0.000 0.916 160 T CB -0.725 67.682 68.868 -0.768 0.000 1.041 160 T HN 0.646 nan 8.240 nan 0.000 0.562 161 H N -0.672 118.307 119.070 -0.152 0.000 3.641 161 H HA -0.155 4.404 4.556 0.005 0.000 0.193 161 H C 0.326 175.607 175.328 -0.080 0.000 1.013 161 H CA 1.279 57.275 56.048 -0.087 0.000 1.212 161 H CB -1.574 28.143 29.762 -0.076 0.000 1.089 161 H HN 0.731 nan 8.280 nan 0.000 0.339 162 E N 1.902 122.077 120.200 -0.042 0.000 2.452 162 E HA 0.255 4.609 4.350 0.007 0.000 0.261 162 E C 0.114 176.695 176.600 -0.031 0.000 0.987 162 E CA -0.019 56.356 56.400 -0.043 0.000 0.926 162 E CB 0.718 30.371 29.700 -0.078 0.000 0.934 162 E HN 0.104 nan 8.360 nan 0.000 0.452 163 V N 5.533 125.428 119.914 -0.032 0.000 2.585 163 V HA -0.012 4.112 4.120 0.007 0.000 0.296 163 V C 0.250 176.307 176.094 -0.062 0.000 1.035 163 V CA -0.250 62.028 62.300 -0.036 0.000 1.084 163 V CB 0.806 32.608 31.823 -0.034 0.000 0.953 163 V HN 0.548 nan 8.190 nan 0.000 0.483 164 V N 2.500 122.384 119.914 -0.049 0.000 2.508 164 V HA 0.329 4.453 4.120 0.007 0.000 0.281 164 V C 0.531 176.571 176.094 -0.089 0.000 1.041 164 V CA -0.227 62.038 62.300 -0.059 0.000 1.016 164 V CB 0.943 32.748 31.823 -0.030 0.000 0.984 164 V HN 0.892 nan 8.190 nan 0.000 0.478 165 T N 4.606 119.072 114.554 -0.146 0.000 2.916 165 T HA 0.329 4.683 4.350 0.007 0.000 0.303 165 T C 0.744 175.389 174.700 -0.093 0.000 1.025 165 T CA 0.144 62.091 62.100 -0.254 0.000 1.142 165 T CB 0.131 68.742 68.868 -0.428 0.000 0.947 165 T HN 0.713 nan 8.240 nan 0.000 0.544 166 L N 3.554 124.753 121.223 -0.039 0.000 2.664 166 L HA 0.199 4.543 4.340 0.007 0.000 0.233 166 L C 1.642 178.611 176.870 0.165 0.000 1.113 166 L CA -0.355 54.530 54.840 0.075 0.000 0.896 166 L CB -0.067 42.036 42.059 0.074 0.000 1.163 166 L HN 0.669 nan 8.230 nan 0.000 0.497 167 W N 0.310 121.497 121.300 -0.188 0.000 2.321 167 W HA -0.215 4.448 4.660 0.006 0.000 0.285 167 W C 1.573 177.793 176.519 -0.498 0.000 1.213 167 W CA 0.791 57.883 57.345 -0.422 0.000 1.205 167 W CB -1.062 27.927 29.460 -0.786 0.000 1.134 167 W HN 0.238 nan 8.180 nan 0.000 0.549 168 Y N -1.148 119.369 120.300 0.362 0.000 2.531 168 Y HA 0.280 4.834 4.550 0.006 0.000 0.249 168 Y C 1.214 177.316 175.900 0.337 0.000 1.168 168 Y CA -0.901 57.398 58.100 0.331 0.000 1.226 168 Y CB -0.548 38.028 38.460 0.195 0.000 1.177 168 Y HN -0.298 nan 8.280 nan 0.000 0.527 169 R N 1.855 122.526 120.500 0.285 0.000 2.389 169 R HA 0.541 4.885 4.340 0.007 0.000 0.295 169 R C 0.234 176.469 176.300 -0.109 0.000 1.075 169 R CA -0.195 55.965 56.100 0.100 0.000 1.005 169 R CB 0.453 30.760 30.300 0.011 0.000 0.987 169 R HN 0.236 nan 8.270 nan 0.000 0.452 170 A N 6.374 129.001 122.820 -0.322 0.000 2.483 170 A HA 0.180 4.504 4.320 0.007 0.000 0.238 170 A C -1.516 175.687 177.584 -0.634 0.000 1.070 170 A CA -1.199 50.295 52.037 -0.904 0.000 0.770 170 A CB 0.122 18.860 19.000 -0.437 0.000 1.008 170 A HN 0.765 nan 8.150 nan 0.000 0.497 171 P HA -0.218 nan 4.420 nan 0.000 0.218 171 P C 1.007 178.396 177.300 0.149 0.000 1.149 171 P CA 1.622 64.615 63.100 -0.177 0.000 0.817 171 P CB 0.035 31.766 31.700 0.052 0.000 0.785 172 E N 0.540 120.866 120.200 0.210 0.000 2.153 172 E HA -0.136 4.218 4.350 0.007 0.000 0.194 172 E C 2.177 178.889 176.600 0.187 0.000 0.988 172 E CA 0.954 57.571 56.400 0.361 0.000 0.811 172 E CB -1.118 28.811 29.700 0.382 0.000 0.746 172 E HN 0.310 nan 8.360 nan 0.000 0.466 173 I N 1.029 121.626 120.570 0.046 0.000 2.233 173 I HA -0.214 3.960 4.170 0.007 0.000 0.243 173 I C 2.650 178.780 176.117 0.022 0.000 1.093 173 I CA 0.796 62.100 61.300 0.006 0.000 1.380 173 I CB -0.230 37.657 38.000 -0.189 0.000 1.067 173 I HN 0.024 nan 8.210 nan 0.000 0.413 174 L N 0.262 121.478 121.223 -0.011 0.000 2.131 174 L HA -0.165 4.179 4.340 0.007 0.000 0.210 174 L C 2.080 178.978 176.870 0.047 0.000 1.092 174 L CA 1.065 55.897 54.840 -0.013 0.000 0.759 174 L CB -0.336 41.679 42.059 -0.073 0.000 0.903 174 L HN 0.282 nan 8.230 nan 0.000 0.435 175 L N -0.119 121.168 121.223 0.108 0.000 2.645 175 L HA 0.137 4.481 4.340 0.007 0.000 0.235 175 L C 1.260 178.200 176.870 0.117 0.000 1.150 175 L CA 0.395 55.327 54.840 0.153 0.000 0.911 175 L CB -0.434 41.731 42.059 0.176 0.000 1.077 175 L HN 0.478 nan 8.230 nan 0.000 0.438 176 G N -0.483 108.374 108.800 0.094 0.000 2.137 176 G HA2 -0.305 3.659 3.960 0.007 0.000 0.237 176 G HA3 -0.305 3.659 3.960 0.007 0.000 0.237 176 G C 0.297 175.244 174.900 0.078 0.000 1.002 176 G CA 0.041 45.186 45.100 0.075 0.000 0.702 176 G HN 0.372 nan 8.290 nan 0.000 0.515 177 C N 0.465 119.841 119.300 0.128 0.000 2.648 177 C HA 0.630 5.093 4.460 0.007 0.000 0.419 177 C C 1.880 176.908 174.990 0.064 0.000 1.352 177 C CA 1.315 60.414 59.018 0.135 0.000 1.816 177 C CB 0.100 27.981 27.740 0.236 0.000 2.598 177 C HN 1.000 nan 8.230 nan 0.000 0.598 178 K N 3.294 123.600 120.400 -0.157 0.000 2.323 178 K HA 0.149 4.473 4.320 0.007 0.000 0.197 178 K C 0.382 176.428 176.600 -0.923 0.000 1.043 178 K CA 0.814 56.779 56.287 -0.536 0.000 0.997 178 K CB -0.136 31.914 32.500 -0.750 0.000 0.807 178 K HN 0.877 nan 8.250 nan 0.000 0.497 179 Y N 1.367 121.561 120.300 -0.177 0.000 2.631 179 Y HA 0.295 4.850 4.550 0.007 0.000 0.361 179 Y C -0.155 175.644 175.900 -0.168 0.000 0.941 179 Y CA -2.490 55.467 58.100 -0.238 0.000 1.327 179 Y CB -1.025 37.376 38.460 -0.100 0.000 1.299 179 Y HN 0.316 nan 8.280 nan 0.000 0.578 180 Y N -0.797 119.565 120.300 0.102 0.000 2.511 180 Y HA 0.408 4.962 4.550 0.007 0.000 0.347 180 Y C 0.800 176.751 175.900 0.085 0.000 1.257 180 Y CA -1.163 56.994 58.100 0.095 0.000 1.469 180 Y CB 0.219 38.717 38.460 0.062 0.000 1.353 180 Y HN 0.232 nan 8.280 nan 0.000 0.617 181 S N -0.546 115.316 115.700 0.270 0.000 2.748 181 S HA 0.279 4.753 4.470 0.007 0.000 0.299 181 S C 1.112 175.768 174.600 0.093 0.000 1.119 181 S CA -0.225 58.063 58.200 0.146 0.000 0.997 181 S CB 0.671 63.925 63.200 0.090 0.000 1.223 181 S HN 0.904 nan 8.310 nan 0.000 0.541 182 T N -1.902 112.614 114.554 -0.064 0.000 2.977 182 T HA -0.021 4.333 4.350 0.007 0.000 0.271 182 T C 1.871 176.478 174.700 -0.155 0.000 1.105 182 T CA 1.033 62.925 62.100 -0.347 0.000 1.116 182 T CB -1.040 67.328 68.868 -0.832 0.000 0.878 182 T HN 0.888 nan 8.240 nan 0.000 0.509 183 A N 1.938 124.756 122.820 -0.003 0.000 2.024 183 A HA 0.032 4.356 4.320 0.007 0.000 0.220 183 A C 2.688 180.361 177.584 0.148 0.000 1.164 183 A CA 1.690 53.780 52.037 0.088 0.000 0.643 183 A CB -1.124 17.930 19.000 0.090 0.000 0.806 183 A HN 0.817 nan 8.150 nan 0.000 0.451 184 V N -1.985 118.001 119.914 0.120 0.000 2.490 184 V HA -0.213 3.911 4.120 0.007 0.000 0.250 184 V C 1.662 177.867 176.094 0.186 0.000 1.061 184 V CA 2.384 64.751 62.300 0.112 0.000 1.064 184 V CB -0.809 31.000 31.823 -0.024 0.000 0.670 184 V HN 0.407 nan 8.190 nan 0.000 0.461 185 D N 0.572 121.092 120.400 0.200 0.000 2.183 185 D HA -0.019 4.625 4.640 0.007 0.000 0.203 185 D C 2.216 178.655 176.300 0.231 0.000 0.969 185 D CA 1.267 55.403 54.000 0.228 0.000 0.842 185 D CB -0.074 40.949 40.800 0.371 0.000 0.957 185 D HN 0.417 nan 8.370 nan 0.000 0.484 186 I N 0.497 121.222 120.570 0.258 0.000 2.315 186 I HA -0.202 3.972 4.170 0.007 0.000 0.248 186 I C 2.347 178.587 176.117 0.206 0.000 1.117 186 I CA 0.678 62.105 61.300 0.213 0.000 1.404 186 I CB -0.985 37.136 38.000 0.202 0.000 1.071 186 I HN 0.264 nan 8.210 nan 0.000 0.419 187 W N 2.275 123.630 121.300 0.090 0.000 2.354 187 W HA -0.221 4.442 4.660 0.006 0.000 0.315 187 W C 2.562 179.158 176.519 0.129 0.000 1.206 187 W CA 1.898 59.299 57.345 0.093 0.000 1.290 187 W CB -0.475 29.029 29.460 0.073 0.000 1.152 187 W HN 0.090 nan 8.180 nan 0.000 0.489 188 S N 1.446 117.384 115.700 0.397 0.000 2.365 188 S HA -0.258 4.216 4.470 0.007 0.000 0.225 188 S C 1.733 176.416 174.600 0.139 0.000 1.039 188 S CA 1.729 60.116 58.200 0.313 0.000 1.033 188 S CB -0.994 62.336 63.200 0.216 0.000 0.887 188 S HN 0.255 nan 8.310 nan 0.000 0.447 189 L N 2.064 123.336 121.223 0.083 0.000 2.131 189 L HA 0.056 4.399 4.340 0.007 0.000 0.210 189 L C 2.234 179.149 176.870 0.075 0.000 1.092 189 L CA 1.754 56.623 54.840 0.047 0.000 0.759 189 L CB -1.318 40.766 42.059 0.043 0.000 0.903 189 L HN 0.309 nan 8.230 nan 0.000 0.435 190 G N -1.406 107.409 108.800 0.025 0.000 2.418 190 G HA2 -0.266 3.698 3.960 0.007 0.000 0.217 190 G HA3 -0.266 3.698 3.960 0.007 0.000 0.217 190 G C 1.603 176.461 174.900 -0.071 0.000 1.158 190 G CA 0.970 46.063 45.100 -0.011 0.000 0.771 190 G HN 0.516 nan 8.290 nan 0.000 0.545 191 C N 0.340 119.572 119.300 -0.113 0.000 2.425 191 C HA 0.067 4.531 4.460 0.007 0.000 0.277 191 C C 2.822 177.875 174.990 0.105 0.000 1.280 191 C CA 0.369 59.359 59.018 -0.048 0.000 1.744 191 C CB -0.920 26.922 27.740 0.170 0.000 1.989 191 C HN 0.468 nan 8.230 nan 0.000 0.491 192 I N -0.071 120.595 120.570 0.160 0.000 2.353 192 I HA -0.154 4.020 4.170 0.007 0.000 0.248 192 I C 2.446 178.668 176.117 0.174 0.000 1.119 192 I CA 1.241 62.619 61.300 0.130 0.000 1.417 192 I CB -0.542 37.457 38.000 -0.001 0.000 1.078 192 I HN 0.243 nan 8.210 nan 0.000 0.421 193 F N 2.432 122.371 119.950 -0.018 0.000 2.069 193 F HA -0.242 4.289 4.527 0.006 0.000 0.298 193 F C 2.489 178.252 175.800 -0.062 0.000 1.113 193 F CA 1.423 59.412 58.000 -0.017 0.000 1.214 193 F CB -0.930 38.040 39.000 -0.050 0.000 0.978 193 F HN 0.028 nan 8.300 nan 0.000 0.474 194 A N -0.051 122.650 122.820 -0.200 0.000 1.908 194 A HA -0.262 4.061 4.320 0.007 0.000 0.218 194 A C 2.302 179.754 177.584 -0.221 0.000 1.181 194 A CA 1.848 53.653 52.037 -0.387 0.000 0.627 194 A CB -1.121 17.607 19.000 -0.452 0.000 0.818 194 A HN 0.583 nan 8.150 nan 0.000 0.445 195 E N -0.748 119.394 120.200 -0.097 0.000 2.110 195 E HA -0.180 4.174 4.350 0.007 0.000 0.193 195 E C 2.069 178.672 176.600 0.005 0.000 0.988 195 E CA 1.293 57.672 56.400 -0.035 0.000 0.804 195 E CB -0.187 29.561 29.700 0.079 0.000 0.745 195 E HN 0.665 nan 8.360 nan 0.000 0.458 196 M N -0.086 119.556 119.600 0.069 0.000 2.159 196 M HA -0.158 4.326 4.480 0.007 0.000 0.263 196 M C 2.264 178.598 176.300 0.056 0.000 1.063 196 M CA 0.997 56.362 55.300 0.108 0.000 1.110 196 M CB 0.028 32.761 32.600 0.222 0.000 1.374 196 M HN 0.099 nan 8.290 nan 0.000 0.411 197 V N -0.007 119.909 119.914 0.003 0.000 2.323 197 V HA -0.198 3.926 4.120 0.007 0.000 0.244 197 V C 2.510 178.555 176.094 -0.082 0.000 1.041 197 V CA 2.285 64.555 62.300 -0.050 0.000 1.025 197 V CB -1.062 30.656 31.823 -0.175 0.000 0.656 197 V HN 0.615 nan 8.190 nan 0.000 0.451 198 T N -3.075 111.407 114.554 -0.120 0.000 3.057 198 T HA 0.049 4.403 4.350 0.007 0.000 0.254 198 T C 1.062 175.707 174.700 -0.091 0.000 1.094 198 T CA 0.238 62.265 62.100 -0.121 0.000 1.088 198 T CB -0.095 68.669 68.868 -0.172 0.000 0.934 198 T HN 0.477 nan 8.240 nan 0.000 0.497 199 R N -0.186 120.273 120.500 -0.067 0.000 3.774 199 R HA -0.111 4.233 4.340 0.007 0.000 0.320 199 R C -0.026 176.242 176.300 -0.054 0.000 1.175 199 R CA 0.687 56.759 56.100 -0.047 0.000 0.849 199 R CB -1.945 28.327 30.300 -0.048 0.000 1.365 199 R HN 0.583 nan 8.270 nan 0.000 0.502 200 R N -0.068 120.383 120.500 -0.081 0.000 2.604 200 R HA 0.574 4.918 4.340 0.007 0.000 0.270 200 R C -1.015 175.192 176.300 -0.155 0.000 1.052 200 R CA 0.077 56.111 56.100 -0.111 0.000 0.902 200 R CB 1.518 31.733 30.300 -0.141 0.000 1.233 200 R HN 0.168 nan 8.270 nan 0.000 0.455 201 A N 3.225 125.932 122.820 -0.188 0.000 2.531 201 A HA 0.051 4.375 4.320 0.007 0.000 0.236 201 A C 0.777 178.116 177.584 -0.409 0.000 1.062 201 A CA -0.165 51.708 52.037 -0.273 0.000 0.760 201 A CB 0.297 18.944 19.000 -0.589 0.000 0.995 201 A HN 0.747 nan 8.150 nan 0.000 0.501 202 L N 1.636 122.578 121.223 -0.467 0.000 2.068 202 L HA 0.222 4.566 4.340 0.007 0.000 0.204 202 L C 0.061 176.393 176.870 -0.897 0.000 1.076 202 L CA 1.796 56.170 54.840 -0.776 0.000 0.753 202 L CB -0.220 41.230 42.059 -1.014 0.000 0.910 202 L HN 0.592 nan 8.230 nan 0.000 0.439 203 F N 1.141 120.886 119.950 -0.343 0.000 2.660 203 F HA 0.403 4.934 4.527 0.006 0.000 0.352 203 F C -2.119 173.327 175.800 -0.590 0.000 1.257 203 F CA -2.748 55.047 58.000 -0.342 0.000 1.200 203 F CB 0.328 39.237 39.000 -0.151 0.000 1.473 203 F HN 0.007 nan 8.300 nan 0.000 0.561 204 P HA 0.128 nan 4.420 nan 0.000 0.226 204 P C 0.626 177.553 177.300 -0.621 0.000 1.783 204 P CA 0.249 62.401 63.100 -1.580 0.000 0.980 204 P CB 0.238 31.040 31.700 -1.496 0.000 1.967 205 G N 1.981 110.657 108.800 -0.207 0.000 2.491 205 G HA2 0.128 4.092 3.960 0.007 0.000 0.242 205 G HA3 0.128 4.092 3.960 0.007 0.000 0.242 205 G C 0.501 175.513 174.900 0.186 0.000 1.266 205 G CA -0.353 44.754 45.100 0.011 0.000 0.844 205 G HN 0.317 nan 8.290 nan 0.000 0.571 206 D N -1.497 118.961 120.400 0.096 0.000 2.479 206 D HA 0.149 4.793 4.640 0.007 0.000 0.218 206 D C 0.558 176.883 176.300 0.042 0.000 1.177 206 D CA 0.173 54.240 54.000 0.111 0.000 0.830 206 D CB 0.145 41.001 40.800 0.093 0.000 1.014 206 D HN 0.482 nan 8.370 nan 0.000 0.503 207 S N -1.679 114.026 115.700 0.007 0.000 2.587 207 S HA 0.272 4.746 4.470 0.007 0.000 0.269 207 S C 0.446 175.005 174.600 -0.069 0.000 1.154 207 S CA -0.788 57.393 58.200 -0.032 0.000 0.824 207 S CB 1.685 64.854 63.200 -0.050 0.000 1.118 207 S HN -0.138 nan 8.310 nan 0.000 0.462 208 E N -0.131 120.019 120.200 -0.083 0.000 2.110 208 E HA -0.113 4.241 4.350 0.007 0.000 0.193 208 E C 1.474 177.944 176.600 -0.217 0.000 0.988 208 E CA 1.336 57.666 56.400 -0.115 0.000 0.804 208 E CB -0.202 29.446 29.700 -0.086 0.000 0.745 208 E HN 0.568 nan 8.360 nan 0.000 0.458 209 I N 1.389 121.796 120.570 -0.271 0.000 2.353 209 I HA -0.189 3.985 4.170 0.007 0.000 0.248 209 I C 1.827 177.596 176.117 -0.581 0.000 1.119 209 I CA 1.338 62.325 61.300 -0.521 0.000 1.417 209 I CB -0.076 37.616 38.000 -0.513 0.000 1.078 209 I HN -0.035 nan 8.210 nan 0.000 0.421 210 D N -0.682 119.535 120.400 -0.306 0.000 2.144 210 D HA -0.259 4.384 4.640 0.007 0.000 0.200 210 D C 2.134 178.322 176.300 -0.186 0.000 0.978 210 D CA 1.059 54.947 54.000 -0.187 0.000 0.833 210 D CB 0.016 40.761 40.800 -0.091 0.000 0.961 210 D HN 0.291 nan 8.370 nan 0.000 0.470 211 Q N -0.276 119.413 119.800 -0.185 0.000 2.046 211 Q HA -0.064 4.280 4.340 0.007 0.000 0.200 211 Q C 1.992 177.815 176.000 -0.295 0.000 0.975 211 Q CA 1.062 56.766 55.803 -0.164 0.000 0.836 211 Q CB -0.576 28.107 28.738 -0.093 0.000 0.896 211 Q HN 0.382 nan 8.270 nan 0.000 0.428 212 L N -0.584 120.392 121.223 -0.411 0.000 2.017 212 L HA -0.087 4.257 4.340 0.007 0.000 0.208 212 L C 1.842 178.227 176.870 -0.807 0.000 1.073 212 L CA 1.632 56.075 54.840 -0.661 0.000 0.745 212 L CB -0.612 40.995 42.059 -0.754 0.000 0.894 212 L HN 0.248 nan 8.230 nan 0.000 0.432 213 F N -0.085 119.433 119.950 -0.720 0.000 2.293 213 F HA -0.061 4.470 4.527 0.007 0.000 0.300 213 F C 2.608 178.067 175.800 -0.569 0.000 1.086 213 F CA 0.809 58.450 58.000 -0.598 0.000 1.375 213 F CB -0.920 37.901 39.000 -0.298 0.000 1.045 213 F HN 0.133 nan 8.300 nan 0.000 0.516 214 R N 0.022 120.374 120.500 -0.248 0.000 2.075 214 R HA -0.085 4.259 4.340 0.007 0.000 0.232 214 R C 2.274 178.412 176.300 -0.269 0.000 1.126 214 R CA 1.182 57.155 56.100 -0.212 0.000 0.963 214 R CB -0.376 29.865 30.300 -0.098 0.000 0.858 214 R HN 0.240 nan 8.270 nan 0.000 0.435 215 I N 0.122 120.386 120.570 -0.510 0.000 2.179 215 I HA -0.277 3.897 4.170 0.007 0.000 0.242 215 I C 1.790 177.942 176.117 0.058 0.000 1.088 215 I CA 1.136 62.045 61.300 -0.652 0.000 1.357 215 I CB -0.275 37.448 38.000 -0.463 0.000 1.051 215 I HN 0.054 nan 8.210 nan 0.000 0.409 216 F N 1.305 121.240 119.950 -0.024 0.000 2.134 216 F HA -0.149 4.383 4.527 0.007 0.000 0.299 216 F C 2.661 178.461 175.800 -0.001 0.000 1.097 216 F CA 1.222 59.300 58.000 0.129 0.000 1.264 216 F CB -1.244 37.882 39.000 0.210 0.000 1.001 216 F HN 0.027 nan 8.300 nan 0.000 0.479 217 R N -0.779 119.611 120.500 -0.184 0.000 2.152 217 R HA -0.100 4.244 4.340 0.007 0.000 0.232 217 R C 1.928 178.191 176.300 -0.062 0.000 1.117 217 R CA 1.687 57.542 56.100 -0.408 0.000 0.981 217 R CB -0.466 29.413 30.300 -0.702 0.000 0.870 217 R HN 0.245 nan 8.270 nan 0.000 0.451 218 T N 0.323 114.917 114.554 0.067 0.000 3.004 218 T HA 0.133 4.487 4.350 0.007 0.000 0.243 218 T C 1.555 176.377 174.700 0.204 0.000 1.020 218 T CA 0.474 62.657 62.100 0.137 0.000 1.145 218 T CB 0.234 69.259 68.868 0.262 0.000 0.876 218 T HN 0.079 nan 8.240 nan 0.000 0.449 219 L N 0.770 122.159 121.223 0.276 0.000 2.592 219 L HA 0.390 4.734 4.340 0.007 0.000 0.227 219 L C 1.085 178.220 176.870 0.443 0.000 1.127 219 L CA -0.261 54.785 54.840 0.343 0.000 0.884 219 L CB -0.439 41.749 42.059 0.217 0.000 1.065 219 L HN 0.419 nan 8.230 nan 0.000 0.457 220 G N 0.225 109.259 108.800 0.390 0.000 2.719 220 G HA2 -0.192 3.772 3.960 0.007 0.000 0.686 220 G HA3 -0.192 3.772 3.960 0.007 0.000 0.686 220 G C -0.258 174.793 174.900 0.251 0.000 1.201 220 G CA -0.870 44.426 45.100 0.327 0.000 0.768 220 G HN -0.055 nan 8.290 nan 0.000 0.629 221 T N 5.069 119.668 114.554 0.076 0.000 2.817 221 T HA 0.451 4.805 4.350 0.007 0.000 0.295 221 T C -1.163 173.297 174.700 -0.399 0.000 0.958 221 T CA 0.277 62.147 62.100 -0.384 0.000 1.157 221 T CB 1.023 69.755 68.868 -0.227 0.000 0.898 221 T HN 0.655 nan 8.240 nan 0.000 0.536 222 P HA 0.235 nan 4.420 nan 0.000 0.271 222 P C -0.934 176.210 177.300 -0.260 0.000 1.218 222 P CA -0.304 62.467 63.100 -0.549 0.000 0.780 222 P CB 0.792 31.986 31.700 -0.843 0.000 0.901 223 D N 0.127 120.442 120.400 -0.142 0.000 2.732 223 D HA 0.166 4.810 4.640 0.007 0.000 0.292 223 D C 0.790 177.034 176.300 -0.092 0.000 1.135 223 D CA -0.632 53.296 54.000 -0.119 0.000 1.071 223 D CB 0.192 40.955 40.800 -0.062 0.000 1.457 223 D HN 0.106 nan 8.370 nan 0.000 0.547 224 E N -0.423 119.712 120.200 -0.108 0.000 2.265 224 E HA -0.053 4.301 4.350 0.007 0.000 0.196 224 E C 1.933 178.531 176.600 -0.003 0.000 0.996 224 E CA 0.524 56.879 56.400 -0.074 0.000 0.832 224 E CB -0.102 29.545 29.700 -0.088 0.000 0.756 224 E HN 0.352 nan 8.360 nan 0.000 0.491 225 V N 0.582 120.499 119.914 0.006 0.000 2.270 225 V HA -0.189 3.935 4.120 0.007 0.000 0.245 225 V C 2.406 178.536 176.094 0.059 0.000 1.043 225 V CA 1.380 63.697 62.300 0.027 0.000 1.014 225 V CB -0.357 31.480 31.823 0.022 0.000 0.645 225 V HN 0.072 nan 8.190 nan 0.000 0.447 226 V N -2.236 117.730 119.914 0.088 0.000 2.951 226 V HA -0.004 4.120 4.120 0.007 0.000 0.255 226 V C 0.647 176.873 176.094 0.220 0.000 1.088 226 V CA 0.713 63.093 62.300 0.133 0.000 1.109 226 V CB -0.020 31.909 31.823 0.177 0.000 0.724 226 V HN 0.716 nan 8.190 nan 0.000 0.471 227 W N 2.191 123.479 121.300 -0.021 0.000 2.330 227 W HA 0.468 5.132 4.660 0.006 0.000 0.286 227 W C -3.268 173.223 176.519 -0.047 0.000 1.019 227 W CA -3.494 53.843 57.345 -0.013 0.000 1.485 227 W CB 0.772 30.215 29.460 -0.027 0.000 1.457 227 W HN 0.078 nan 8.180 nan 0.000 0.359 228 P HA 0.205 nan 4.420 nan 0.000 0.261 228 P C 0.871 178.200 177.300 0.048 0.000 1.183 228 P CA 2.491 65.653 63.100 0.103 0.000 0.761 228 P CB 0.709 32.470 31.700 0.101 0.000 0.785 229 G N 2.067 110.803 108.800 -0.107 0.000 2.194 229 G HA2 -0.308 3.656 3.960 0.007 0.000 0.236 229 G HA3 -0.308 3.656 3.960 0.007 0.000 0.236 229 G C 1.028 175.690 174.900 -0.397 0.000 0.987 229 G CA 0.138 45.134 45.100 -0.173 0.000 0.635 229 G HN 0.501 nan 8.290 nan 0.000 0.520 230 V N 1.956 121.463 119.914 -0.679 0.000 2.392 230 V HA -0.111 4.013 4.120 0.007 0.000 0.249 230 V C 3.001 178.565 176.094 -0.883 0.000 1.059 230 V CA 3.860 65.540 62.300 -1.033 0.000 1.051 230 V CB -0.538 30.543 31.823 -1.237 0.000 0.658 230 V HN 1.112 nan 8.190 nan 0.000 0.455 231 T N -3.489 110.533 114.554 -0.885 0.000 3.113 231 T HA -0.032 4.322 4.350 0.007 0.000 0.263 231 T C 1.563 175.976 174.700 -0.478 0.000 1.143 231 T CA 1.318 62.733 62.100 -1.141 0.000 1.090 231 T CB -0.141 68.293 68.868 -0.723 0.000 0.922 231 T HN 0.448 nan 8.240 nan 0.000 0.521 232 S N 0.518 116.025 115.700 -0.322 0.000 2.540 232 S HA 0.404 4.878 4.470 0.007 0.000 0.218 232 S C 0.690 175.237 174.600 -0.088 0.000 0.977 232 S CA -0.405 57.708 58.200 -0.146 0.000 0.918 232 S CB -0.206 62.925 63.200 -0.115 0.000 0.806 232 S HN 0.514 nan 8.310 nan 0.000 0.496 233 M N 2.095 121.621 119.600 -0.124 0.000 2.249 233 M HA 0.102 4.586 4.480 0.007 0.000 0.340 233 M C -1.566 174.758 176.300 0.040 0.000 1.166 233 M CA -1.409 53.866 55.300 -0.042 0.000 1.115 233 M CB -0.272 32.272 32.600 -0.093 0.000 1.606 233 M HN -0.118 nan 8.290 nan 0.000 0.448 234 P HA -0.230 nan 4.420 nan 0.000 0.219 234 P C 0.232 177.563 177.300 0.051 0.000 1.161 234 P CA 1.605 64.731 63.100 0.043 0.000 0.909 234 P CB 0.116 31.841 31.700 0.041 0.000 0.793 235 D N -3.568 116.883 120.400 0.084 0.000 2.368 235 D HA 0.042 4.686 4.640 0.007 0.000 0.218 235 D C 0.174 176.548 176.300 0.123 0.000 1.112 235 D CA -0.246 53.807 54.000 0.089 0.000 0.834 235 D CB -0.454 40.408 40.800 0.104 0.000 0.953 235 D HN 0.236 nan 8.370 nan 0.000 0.505 236 Y N 2.210 122.514 120.300 0.007 0.000 2.425 236 Y HA 0.153 4.707 4.550 0.007 0.000 0.331 236 Y C -0.072 175.584 175.900 -0.406 0.000 1.157 236 Y CA -0.007 58.061 58.100 -0.053 0.000 1.372 236 Y CB 0.542 38.967 38.460 -0.059 0.000 1.253 236 Y HN -0.375 nan 8.280 nan 0.000 0.536 237 K N 7.695 126.903 120.400 -1.988 0.000 2.426 237 K HA 0.266 4.589 4.320 0.007 0.000 0.254 237 K C -2.384 173.351 176.600 -1.442 0.000 0.936 237 K CA -2.001 53.422 56.287 -1.440 0.000 0.801 237 K CB 1.687 33.447 32.500 -1.234 0.000 1.139 237 K HN 0.394 nan 8.250 nan 0.000 0.424 238 P HA -0.155 nan 4.420 nan 0.000 0.221 238 P C 0.913 178.072 177.300 -0.235 0.000 1.145 238 P CA 1.150 64.102 63.100 -0.246 0.000 0.795 238 P CB 0.302 31.961 31.700 -0.068 0.000 0.775 239 S N -2.600 112.923 115.700 -0.294 0.000 2.607 239 S HA 0.012 4.486 4.470 0.007 0.000 0.224 239 S C 0.571 175.147 174.600 -0.040 0.000 0.969 239 S CA -0.194 57.917 58.200 -0.149 0.000 0.927 239 S CB -1.095 62.037 63.200 -0.113 0.000 0.772 239 S HN -0.135 nan 8.310 nan 0.000 0.533 240 F N 3.640 123.515 119.950 -0.125 0.000 2.607 240 F HA 0.338 4.869 4.527 0.007 0.000 0.374 240 F C -1.977 173.684 175.800 -0.232 0.000 1.104 240 F CA -2.566 55.410 58.000 -0.040 0.000 1.296 240 F CB -0.689 38.346 39.000 0.058 0.000 1.085 240 F HN 0.056 nan 8.300 nan 0.000 0.584 241 P HA 0.071 nan 4.420 nan 0.000 0.269 241 P C -0.973 175.926 177.300 -0.669 0.000 1.215 241 P CA -0.183 62.480 63.100 -0.729 0.000 0.780 241 P CB 0.460 31.264 31.700 -1.494 0.000 0.898 242 K N 2.335 122.409 120.400 -0.543 0.000 2.299 242 K HA 0.242 4.566 4.320 0.007 0.000 0.268 242 K C -0.643 175.786 176.600 -0.284 0.000 1.075 242 K CA -0.293 55.816 56.287 -0.296 0.000 0.936 242 K CB 0.742 33.145 32.500 -0.162 0.000 1.228 242 K HN 0.479 nan 8.250 nan 0.000 0.454 243 W N 1.298 122.577 121.300 -0.035 0.000 2.449 243 W HA 0.412 5.076 4.660 0.007 0.000 0.331 243 W C 0.359 176.894 176.519 0.027 0.000 1.119 243 W CA -1.047 56.299 57.345 0.002 0.000 1.240 243 W CB 1.407 30.884 29.460 0.028 0.000 1.251 243 W HN 0.479 nan 8.180 nan 0.000 0.576 244 A N 3.224 126.209 122.820 0.275 0.000 2.322 244 A HA 0.445 4.769 4.320 0.007 0.000 0.269 244 A C 0.205 177.910 177.584 0.203 0.000 1.094 244 A CA -0.520 51.629 52.037 0.186 0.000 0.807 244 A CB 0.468 19.549 19.000 0.135 0.000 1.047 244 A HN 0.684 nan 8.150 nan 0.000 0.487 245 R N 0.223 120.832 120.500 0.183 0.000 2.490 245 R HA 0.496 4.840 4.340 0.007 0.000 0.278 245 R C 0.168 176.569 176.300 0.168 0.000 1.069 245 R CA 0.490 56.712 56.100 0.203 0.000 1.080 245 R CB 0.413 30.843 30.300 0.216 0.000 1.030 245 R HN 0.916 nan 8.270 nan 0.000 0.491 246 Q N 2.119 122.025 119.800 0.176 0.000 2.241 246 Q HA 0.265 4.609 4.340 0.007 0.000 0.262 246 Q C -0.832 175.285 176.000 0.196 0.000 1.014 246 Q CA -0.666 55.221 55.803 0.139 0.000 0.885 246 Q CB 0.716 29.506 28.738 0.086 0.000 1.311 246 Q HN 0.734 nan 8.270 nan 0.000 0.461 247 D N 0.334 120.825 120.400 0.152 0.000 2.302 247 D HA 0.261 4.905 4.640 0.007 0.000 0.248 247 D C 0.295 176.753 176.300 0.263 0.000 1.094 247 D CA -0.334 53.779 54.000 0.189 0.000 0.897 247 D CB 0.668 41.527 40.800 0.099 0.000 1.200 247 D HN 0.522 nan 8.370 nan 0.000 0.429 248 F N 0.827 120.748 119.950 -0.048 0.000 2.546 248 F HA -0.134 4.397 4.527 0.007 0.000 0.298 248 F C 2.545 178.286 175.800 -0.098 0.000 1.120 248 F CA 0.369 58.315 58.000 -0.090 0.000 1.456 248 F CB -0.766 38.167 39.000 -0.112 0.000 1.088 248 F HN 0.267 nan 8.300 nan 0.000 0.572 249 S N -0.385 115.382 115.700 0.111 0.000 2.402 249 S HA -0.213 4.261 4.470 0.007 0.000 0.229 249 S C 2.024 176.617 174.600 -0.012 0.000 1.021 249 S CA 1.101 59.319 58.200 0.030 0.000 0.974 249 S CB -0.452 62.765 63.200 0.027 0.000 0.800 249 S HN 0.494 nan 8.310 nan 0.000 0.484 250 K N 0.775 121.169 120.400 -0.010 0.000 2.314 250 K HA 0.154 4.477 4.320 0.007 0.000 0.198 250 K C 1.660 178.197 176.600 -0.105 0.000 1.045 250 K CA 0.641 56.901 56.287 -0.044 0.000 0.988 250 K CB 0.042 32.529 32.500 -0.021 0.000 0.783 250 K HN 0.323 nan 8.250 nan 0.000 0.484 251 V N 1.053 120.874 119.914 -0.155 0.000 2.407 251 V HA -0.101 4.023 4.120 0.007 0.000 0.245 251 V C 1.488 177.400 176.094 -0.303 0.000 1.041 251 V CA 1.353 63.482 62.300 -0.285 0.000 1.040 251 V CB 0.729 32.249 31.823 -0.504 0.000 0.671 251 V HN 0.341 nan 8.190 nan 0.000 0.455 252 V N -2.008 117.745 119.914 -0.268 0.000 2.771 252 V HA 0.444 4.567 4.120 0.007 0.000 0.355 252 V C -2.386 173.598 176.094 -0.183 0.000 1.289 252 V CA -1.689 60.450 62.300 -0.267 0.000 1.231 252 V CB 0.076 31.675 31.823 -0.373 0.000 1.396 252 V HN 0.308 nan 8.190 nan 0.000 0.628 253 P HA 0.307 nan 4.420 nan 0.000 0.272 253 P C -2.303 174.944 177.300 -0.089 0.000 1.223 253 P CA -0.832 62.214 63.100 -0.090 0.000 0.784 253 P CB 0.934 32.593 31.700 -0.069 0.000 0.923 254 P HA 0.209 nan 4.420 nan 0.000 0.240 254 P C -0.052 177.228 177.300 -0.034 0.000 1.854 254 P CA -0.559 62.516 63.100 -0.043 0.000 1.081 254 P CB -0.017 31.667 31.700 -0.027 0.000 1.646 255 L N 2.417 123.602 121.223 -0.064 0.000 2.490 255 L HA 0.062 4.406 4.340 0.007 0.000 0.274 255 L C 0.445 177.302 176.870 -0.021 0.000 1.201 255 L CA 0.272 55.079 54.840 -0.056 0.000 0.869 255 L CB -0.136 41.819 42.059 -0.173 0.000 1.123 255 L HN 0.093 nan 8.230 nan 0.000 0.484 256 D N 1.914 122.338 120.400 0.039 0.000 2.363 256 D HA 0.006 4.650 4.640 0.007 0.000 0.240 256 D C 0.846 177.166 176.300 0.034 0.000 1.236 256 D CA -0.130 53.902 54.000 0.052 0.000 0.927 256 D CB 0.436 41.296 40.800 0.100 0.000 1.150 256 D HN 0.630 nan 8.370 nan 0.000 0.458 257 E N -0.195 120.029 120.200 0.040 0.000 2.118 257 E HA -0.236 4.118 4.350 0.007 0.000 0.195 257 E C 1.025 177.660 176.600 0.058 0.000 0.992 257 E CA 1.587 58.007 56.400 0.033 0.000 0.804 257 E CB -0.322 29.398 29.700 0.033 0.000 0.741 257 E HN 0.493 nan 8.360 nan 0.000 0.458 258 D N -0.747 119.727 120.400 0.123 0.000 2.117 258 D HA -0.083 4.561 4.640 0.007 0.000 0.198 258 D C 1.828 178.142 176.300 0.024 0.000 0.982 258 D CA 1.492 55.630 54.000 0.230 0.000 0.828 258 D CB -0.660 40.357 40.800 0.362 0.000 0.967 258 D HN 0.389 nan 8.370 nan 0.000 0.464 259 G N 0.728 109.440 108.800 -0.147 0.000 2.418 259 G HA2 -0.259 3.705 3.960 0.007 0.000 0.217 259 G HA3 -0.259 3.705 3.960 0.007 0.000 0.217 259 G C 1.736 176.413 174.900 -0.372 0.000 1.158 259 G CA 0.320 45.023 45.100 -0.663 0.000 0.771 259 G HN 0.227 nan 8.290 nan 0.000 0.545 260 R N 0.268 120.658 120.500 -0.183 0.000 2.115 260 R HA 0.009 4.353 4.340 0.007 0.000 0.230 260 R C 2.881 179.133 176.300 -0.079 0.000 1.111 260 R CA 1.153 57.201 56.100 -0.086 0.000 0.976 260 R CB -0.391 29.904 30.300 -0.009 0.000 0.870 260 R HN 0.402 nan 8.270 nan 0.000 0.445 261 S N 1.145 116.802 115.700 -0.072 0.000 2.356 261 S HA -0.143 4.331 4.470 0.007 0.000 0.223 261 S C 1.905 176.443 174.600 -0.103 0.000 1.032 261 S CA 1.153 59.340 58.200 -0.022 0.000 1.005 261 S CB -0.155 63.144 63.200 0.166 0.000 0.867 261 S HN 0.234 nan 8.310 nan 0.000 0.449 262 L N 1.349 122.367 121.223 -0.341 0.000 2.017 262 L HA 0.100 4.444 4.340 0.007 0.000 0.208 262 L C 2.215 178.975 176.870 -0.183 0.000 1.073 262 L CA 1.806 56.347 54.840 -0.498 0.000 0.745 262 L CB -1.060 40.496 42.059 -0.839 0.000 0.894 262 L HN 0.463 nan 8.230 nan 0.000 0.432 263 L N -0.444 120.726 121.223 -0.089 0.000 2.079 263 L HA -0.196 4.148 4.340 0.007 0.000 0.210 263 L C 2.738 179.626 176.870 0.029 0.000 1.081 263 L CA 2.184 57.019 54.840 -0.010 0.000 0.752 263 L CB -0.913 41.047 42.059 -0.166 0.000 0.896 263 L HN 0.616 nan 8.230 nan 0.000 0.433 264 S N -1.463 114.245 115.700 0.013 0.000 2.382 264 S HA -0.258 4.216 4.470 0.007 0.000 0.228 264 S C 1.855 176.176 174.600 -0.466 0.000 1.027 264 S CA 1.280 59.367 58.200 -0.188 0.000 0.991 264 S CB -0.716 62.092 63.200 -0.653 0.000 0.823 264 S HN 0.691 nan 8.310 nan 0.000 0.469 265 Q N 0.295 119.831 119.800 -0.440 0.000 2.230 265 Q HA 0.189 4.533 4.340 0.007 0.000 0.202 265 Q C 2.099 177.910 176.000 -0.316 0.000 0.963 265 Q CA 1.076 56.523 55.803 -0.593 0.000 0.866 265 Q CB -0.335 28.309 28.738 -0.156 0.000 0.931 265 Q HN 0.629 nan 8.270 nan 0.000 0.452 266 M N -0.182 119.321 119.600 -0.162 0.000 2.506 266 M HA -0.005 4.479 4.480 0.007 0.000 0.260 266 M C 0.980 177.234 176.300 -0.077 0.000 1.104 266 M CA 0.906 56.175 55.300 -0.052 0.000 1.112 266 M CB 0.435 33.026 32.600 -0.016 0.000 1.401 266 M HN 0.124 nan 8.290 nan 0.000 0.473 267 L N -0.658 120.469 121.223 -0.160 0.000 2.965 267 L HA 0.199 4.543 4.340 0.007 0.000 0.254 267 L C -0.116 176.807 176.870 0.088 0.000 1.220 267 L CA -0.499 54.219 54.840 -0.202 0.000 1.023 267 L CB -0.397 41.451 42.059 -0.351 0.000 1.355 267 L HN 0.133 nan 8.230 nan 0.000 0.545 268 H N -0.734 118.399 119.070 0.105 0.000 2.848 268 H HA -0.008 4.552 4.556 0.007 0.000 0.341 268 H C 0.563 175.927 175.328 0.060 0.000 1.060 268 H CA 0.328 56.418 56.048 0.070 0.000 1.444 268 H CB 0.829 30.615 29.762 0.041 0.000 1.446 268 H HN 0.035 nan 8.280 nan 0.000 0.583 269 Y N 0.626 121.005 120.300 0.131 0.000 2.114 269 Y HA -0.193 4.361 4.550 0.006 0.000 0.284 269 Y C 1.403 176.686 175.900 -1.027 0.000 1.143 269 Y CA 1.565 59.505 58.100 -0.267 0.000 1.135 269 Y CB -0.045 38.399 38.460 -0.028 0.000 0.980 269 Y HN 0.576 nan 8.280 nan 0.000 0.499 270 D N 0.446 120.448 120.400 -0.663 0.000 2.382 270 D HA 0.006 4.650 4.640 0.007 0.000 0.259 270 D C -1.949 174.121 176.300 -0.383 0.000 1.224 270 D CA -1.722 51.763 54.000 -0.859 0.000 0.894 270 D CB 1.242 41.857 40.800 -0.309 0.000 1.127 270 D HN 0.040 nan 8.370 nan 0.000 0.487 271 P HA -0.112 nan 4.420 nan 0.000 0.218 271 P C 0.878 178.184 177.300 0.010 0.000 1.148 271 P CA 0.887 63.949 63.100 -0.064 0.000 0.822 271 P CB 0.266 31.983 31.700 0.027 0.000 0.784 272 N N -0.673 118.033 118.700 0.009 0.000 2.396 272 N HA -0.062 4.682 4.740 0.007 0.000 0.180 272 N C 1.307 176.838 175.510 0.035 0.000 1.028 272 N CA 0.945 54.017 53.050 0.037 0.000 0.893 272 N CB -0.064 38.453 38.487 0.050 0.000 0.967 272 N HN 0.333 nan 8.380 nan 0.000 0.440 273 K N 0.625 121.031 120.400 0.010 0.000 2.323 273 K HA 0.081 4.405 4.320 0.007 0.000 0.197 273 K C 0.882 177.580 176.600 0.163 0.000 1.043 273 K CA -0.193 56.103 56.287 0.015 0.000 0.997 273 K CB 0.383 32.800 32.500 -0.137 0.000 0.807 273 K HN 0.015 nan 8.250 nan 0.000 0.497 274 R N 2.217 122.821 120.500 0.174 0.000 2.538 274 R HA 0.040 4.384 4.340 0.007 0.000 0.282 274 R C 0.001 176.407 176.300 0.178 0.000 1.009 274 R CA -0.009 56.225 56.100 0.222 0.000 1.063 274 R CB 0.179 30.583 30.300 0.172 0.000 0.945 274 R HN 0.112 nan 8.270 nan 0.000 0.414 275 I N 3.284 123.953 120.570 0.165 0.000 2.813 275 I HA -0.080 4.094 4.170 0.007 0.000 0.287 275 I C 0.370 176.570 176.117 0.138 0.000 1.196 275 I CA 0.489 61.876 61.300 0.145 0.000 1.421 275 I CB 0.752 38.829 38.000 0.129 0.000 1.365 275 I HN 0.825 nan 8.210 nan 0.000 0.591 276 S N 5.693 121.474 115.700 0.134 0.000 2.632 276 S HA 0.438 4.912 4.470 0.007 0.000 0.267 276 S C 0.997 175.687 174.600 0.150 0.000 1.276 276 S CA -0.196 58.087 58.200 0.140 0.000 0.998 276 S CB 1.645 64.917 63.200 0.119 0.000 0.953 276 S HN 0.809 nan 8.310 nan 0.000 0.547 277 A N 1.536 124.462 122.820 0.176 0.000 1.877 277 A HA -0.066 4.258 4.320 0.007 0.000 0.216 277 A C 2.171 179.800 177.584 0.075 0.000 1.186 277 A CA 1.743 53.852 52.037 0.119 0.000 0.620 277 A CB -1.013 18.044 19.000 0.096 0.000 0.822 277 A HN 0.894 nan 8.150 nan 0.000 0.443 278 K N -0.439 120.009 120.400 0.081 0.000 2.097 278 K HA -0.021 4.303 4.320 0.007 0.000 0.206 278 K C 2.130 178.787 176.600 0.095 0.000 1.049 278 K CA 1.180 57.505 56.287 0.064 0.000 0.933 278 K CB -0.270 32.268 32.500 0.063 0.000 0.717 278 K HN 0.456 nan 8.250 nan 0.000 0.442 279 A N 0.607 123.498 122.820 0.118 0.000 1.968 279 A HA 0.001 4.325 4.320 0.007 0.000 0.217 279 A C 2.243 179.950 177.584 0.204 0.000 1.169 279 A CA 1.503 53.626 52.037 0.144 0.000 0.638 279 A CB -0.553 18.529 19.000 0.136 0.000 0.812 279 A HN 0.319 nan 8.150 nan 0.000 0.446 280 A N -0.113 122.831 122.820 0.207 0.000 1.969 280 A HA -0.001 4.322 4.320 0.007 0.000 0.218 280 A C 2.055 179.887 177.584 0.414 0.000 1.169 280 A CA 1.305 53.521 52.037 0.297 0.000 0.635 280 A CB -0.555 18.582 19.000 0.229 0.000 0.810 280 A HN 0.465 nan 8.150 nan 0.000 0.445 281 L N -1.055 120.297 121.223 0.214 0.000 2.191 281 L HA -0.150 4.194 4.340 0.007 0.000 0.212 281 L C 2.615 179.697 176.870 0.354 0.000 1.103 281 L CA 0.914 55.840 54.840 0.143 0.000 0.769 281 L CB -0.277 41.753 42.059 -0.048 0.000 0.908 281 L HN 0.435 nan 8.230 nan 0.000 0.438 282 A N -2.384 120.621 122.820 0.309 0.000 2.275 282 A HA -0.023 4.301 4.320 0.007 0.000 0.212 282 A C 0.845 178.608 177.584 0.298 0.000 1.201 282 A CA -0.197 52.000 52.037 0.267 0.000 0.843 282 A CB -0.556 18.545 19.000 0.169 0.000 0.873 282 A HN 0.288 nan 8.150 nan 0.000 0.492 283 H N 0.733 120.003 119.070 0.333 0.000 2.815 283 H HA 0.106 4.666 4.556 0.007 0.000 0.350 283 H C -1.795 173.662 175.328 0.214 0.000 1.080 283 H CA -1.167 55.031 56.048 0.250 0.000 1.433 283 H CB 1.176 31.085 29.762 0.245 0.000 1.432 283 H HN 0.000 nan 8.280 nan 0.000 0.592 284 P HA -0.185 nan 4.420 nan 0.000 0.220 284 P C 1.340 178.741 177.300 0.168 0.000 1.144 284 P CA 0.895 64.007 63.100 0.021 0.000 0.800 284 P CB -0.189 31.445 31.700 -0.111 0.000 0.772 285 F N -0.584 119.479 119.950 0.187 0.000 2.202 285 F HA -0.139 4.392 4.527 0.006 0.000 0.301 285 F C 1.326 176.925 175.800 -0.335 0.000 1.082 285 F CA 1.334 59.243 58.000 -0.152 0.000 1.313 285 F CB -0.603 38.131 39.000 -0.444 0.000 1.024 285 F HN -0.170 nan 8.300 nan 0.000 0.495 286 F N 0.779 120.767 119.950 0.063 0.000 2.692 286 F HA 0.081 4.612 4.527 0.006 0.000 0.303 286 F C 2.308 177.981 175.800 -0.211 0.000 1.114 286 F CA 0.128 58.016 58.000 -0.187 0.000 1.361 286 F CB -1.091 37.868 39.000 -0.068 0.000 1.063 286 F HN 0.119 nan 8.300 nan 0.000 0.550 287 Q N 1.696 121.489 119.800 -0.012 0.000 2.096 287 Q HA -0.232 4.112 4.340 0.007 0.000 0.204 287 Q C 0.352 176.301 176.000 -0.085 0.000 0.982 287 Q CA 2.371 58.157 55.803 -0.029 0.000 0.850 287 Q CB -0.551 28.174 28.738 -0.021 0.000 0.901 287 Q HN 0.487 nan 8.270 nan 0.000 0.422 288 D N 0.615 120.933 120.400 -0.136 0.000 2.615 288 D HA 0.141 4.785 4.640 0.007 0.000 0.236 288 D C 0.144 176.332 176.300 -0.188 0.000 1.233 288 D CA -0.541 53.374 54.000 -0.142 0.000 0.829 288 D CB 0.032 40.757 40.800 -0.125 0.000 1.024 288 D HN 0.069 nan 8.370 nan 0.000 0.490 289 V N 1.169 120.940 119.914 -0.239 0.000 2.843 289 V HA 0.441 4.565 4.120 0.007 0.000 0.305 289 V C 0.339 176.293 176.094 -0.233 0.000 1.065 289 V CA 0.758 62.885 62.300 -0.288 0.000 1.116 289 V CB 0.946 32.453 31.823 -0.527 0.000 0.968 289 V HN 0.643 nan 8.190 nan 0.000 0.487 290 T N 3.054 117.504 114.554 -0.173 0.000 2.696 290 T HA 0.472 4.826 4.350 0.007 0.000 0.291 290 T C -0.667 173.986 174.700 -0.078 0.000 1.095 290 T CA -0.867 61.165 62.100 -0.113 0.000 1.026 290 T CB 1.613 70.427 68.868 -0.089 0.000 1.390 290 T HN 0.664 nan 8.240 nan 0.000 0.513 291 K N 1.816 122.187 120.400 -0.049 0.000 2.562 291 K HA 0.452 4.776 4.320 0.007 0.000 0.206 291 K C -2.633 173.945 176.600 -0.038 0.000 1.033 291 K CA -1.661 54.610 56.287 -0.028 0.000 1.029 291 K CB 0.264 32.766 32.500 0.003 0.000 1.393 291 K HN 0.397 nan 8.250 nan 0.000 0.539 292 P HA 0.013 nan 4.420 nan 0.000 0.274 292 P C -0.863 176.409 177.300 -0.046 0.000 1.246 292 P CA -0.706 62.361 63.100 -0.055 0.000 0.795 292 P CB 0.793 32.450 31.700 -0.071 0.000 1.006 293 V N -0.900 119.003 119.914 -0.019 0.000 2.407 293 V HA 0.551 4.675 4.120 0.007 0.000 0.278 293 V C -2.070 174.036 176.094 0.020 0.000 1.037 293 V CA -1.971 60.328 62.300 -0.002 0.000 0.900 293 V CB 0.573 32.403 31.823 0.011 0.000 0.983 293 V HN 0.473 nan 8.190 nan 0.000 0.459 294 P HA 0.238 nan 4.420 nan 0.000 0.277 294 P C -1.044 176.353 177.300 0.161 0.000 1.240 294 P CA -0.145 62.996 63.100 0.068 0.000 0.798 294 P CB 0.712 32.322 31.700 -0.151 0.000 0.979 295 H N 1.893 121.088 119.070 0.207 0.000 2.872 295 H HA 0.407 4.967 4.556 0.007 0.000 0.273 295 H C -0.383 175.091 175.328 0.242 0.000 1.205 295 H CA -0.137 56.014 56.048 0.173 0.000 1.342 295 H CB -0.879 28.970 29.762 0.145 0.000 1.469 295 H HN 0.211 nan 8.280 nan 0.000 0.487 296 L N 0.000 121.143 121.223 -0.134 0.000 2.949 296 L HA 0.000 4.344 4.340 0.007 0.000 0.249 296 L CA 0.000 54.771 54.840 -0.116 0.000 0.813 296 L CB 0.000 42.017 42.059 -0.070 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502