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 1dc3_1_A DATA FIRST_RESID 0 DATA SEQUENCE TIKVGINGFG RIGRIVFRAA QKRSDIEIVA INDLLXDADY MAYMLKYDST DATA SEQUENCE HGRFDGTVEV KDGHLIVNGK KIRVTAERDP ANLKWDEVGV DVVAEATGLF DATA SEQUENCE LTDETARKHI TAGAKKVVMT GPKDNTPMFV KGANFDKYAX GQDIVSNASC DATA SEQUENCE TTNCLAPLAK VINDNFGIIE GLMTTVHATT ATQKTVDGPS HKDWRGGRGA DATA SEQUENCE SQNIIPSSTG AAKAVGKVLP ELNGKLTGMA FRVPTPNVSV VDLTVRLEKA DATA SEQUENCE ATYEQIKAAV KAAAEGEMKG VLGYTEDDVV STDFNGEVCT SVFDAKAGIA DATA SEQUENCE LNDNFVKLVS WYDNETGYSN KVLDLIAHIS K 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.685 174.700 -0.025 0.000 1.109 0 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 0 T CB 0.000 68.856 68.868 -0.019 0.000 0.612 1 I N 2.341 122.891 120.570 -0.034 0.000 2.379 1 I HA 0.399 4.569 4.170 0.000 0.000 0.290 1 I C 0.331 176.422 176.117 -0.043 0.000 1.063 1 I CA -0.249 61.026 61.300 -0.042 0.000 1.351 1 I CB 0.665 38.632 38.000 -0.055 0.000 1.410 1 I HN 0.447 nan 8.210 nan 0.000 0.505 2 K N 5.545 125.922 120.400 -0.037 0.000 2.349 2 K HA 0.457 4.777 4.320 0.000 0.000 0.288 2 K C -0.684 175.879 176.600 -0.061 0.000 1.058 2 K CA -0.107 56.162 56.287 -0.029 0.000 0.953 2 K CB 0.644 33.140 32.500 -0.006 0.000 0.997 2 K HN 0.348 nan 8.250 nan 0.000 0.477 3 V N 0.923 120.801 119.914 -0.060 0.000 2.815 3 V HA 0.824 4.945 4.120 0.000 0.000 0.314 3 V C 0.383 176.421 176.094 -0.093 0.000 1.064 3 V CA -1.189 61.045 62.300 -0.110 0.000 0.952 3 V CB 2.207 33.976 31.823 -0.090 0.000 1.020 3 V HN 0.751 nan 8.190 nan 0.000 0.439 4 G N 1.968 110.623 108.800 -0.242 0.000 2.687 4 G HA2 0.737 4.697 3.960 0.000 0.000 0.301 4 G HA3 0.737 4.697 3.960 0.000 0.000 0.301 4 G C -1.195 173.590 174.900 -0.193 0.000 1.416 4 G CA -0.599 44.377 45.100 -0.207 0.000 1.005 4 G HN 0.614 nan 8.290 nan 0.000 0.509 5 I N 1.638 122.261 120.570 0.089 0.000 2.359 5 I HA 0.273 4.443 4.170 0.000 0.000 0.294 5 I C -0.434 175.839 176.117 0.260 0.000 0.987 5 I CA -0.936 60.455 61.300 0.151 0.000 1.225 5 I CB 1.974 40.133 38.000 0.265 0.000 1.366 5 I HN 0.296 nan 8.210 nan 0.000 0.466 6 N N 4.531 123.378 118.700 0.244 0.000 2.476 6 N HA 0.596 5.336 4.740 0.000 0.000 0.257 6 N C -0.455 175.226 175.510 0.284 0.000 0.970 6 N CA 0.105 53.364 53.050 0.348 0.000 0.938 6 N CB 1.396 40.166 38.487 0.471 0.000 1.144 6 N HN 0.897 nan 8.380 nan 0.000 0.500 7 G N 2.617 111.578 108.800 0.267 0.000 3.421 7 G HA2 -0.174 3.787 3.960 0.000 0.000 0.686 7 G HA3 -0.174 3.787 3.960 0.000 0.000 0.686 7 G C -0.821 174.247 174.900 0.280 0.000 1.056 7 G CA -0.785 44.447 45.100 0.220 0.000 0.891 7 G HN 0.459 nan 8.290 nan 0.000 0.514 8 F N 3.878 123.855 119.950 0.045 0.000 2.983 8 F HA 0.521 5.048 4.527 0.000 0.000 0.307 8 F C 1.310 177.109 175.800 -0.001 0.000 1.218 8 F CA -0.175 57.832 58.000 0.012 0.000 1.323 8 F CB 0.025 39.002 39.000 -0.039 0.000 0.989 8 F HN 0.719 nan 8.300 nan 0.000 0.509 9 G N 0.640 109.440 108.800 0.001 0.000 2.485 9 G HA2 0.079 4.039 3.960 0.000 0.000 0.260 9 G HA3 0.079 4.039 3.960 0.000 0.000 0.260 9 G C 1.166 175.993 174.900 -0.122 0.000 1.459 9 G CA -0.339 44.731 45.100 -0.050 0.000 1.060 9 G HN 0.121 nan 8.290 nan 0.000 0.546 10 R N -0.813 119.655 120.500 -0.054 0.000 2.080 10 R HA -0.067 4.273 4.340 0.000 0.000 0.236 10 R C 2.534 178.825 176.300 -0.016 0.000 1.137 10 R CA 1.100 57.180 56.100 -0.034 0.000 0.943 10 R CB -1.073 29.242 30.300 0.025 0.000 0.846 10 R HN 0.578 nan 8.270 nan 0.000 0.431 11 I N -0.017 120.573 120.570 0.033 0.000 2.179 11 I HA -0.185 3.985 4.170 0.000 0.000 0.242 11 I C 2.521 178.678 176.117 0.067 0.000 1.088 11 I CA 1.620 62.975 61.300 0.092 0.000 1.357 11 I CB -0.917 37.175 38.000 0.152 0.000 1.051 11 I HN 0.264 nan 8.210 nan 0.000 0.409 12 G N 1.096 109.920 108.800 0.039 0.000 2.440 12 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 12 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 12 G C 1.806 176.692 174.900 -0.023 0.000 1.154 12 G CA 0.505 45.653 45.100 0.080 0.000 0.767 12 G HN 0.338 nan 8.290 nan 0.000 0.552 13 R N -0.337 119.938 120.500 -0.375 0.000 2.115 13 R HA 0.100 4.440 4.340 0.000 0.000 0.226 13 R C 2.258 178.531 176.300 -0.045 0.000 1.100 13 R CA 0.605 56.403 56.100 -0.503 0.000 0.980 13 R CB -0.204 29.629 30.300 -0.778 0.000 0.875 13 R HN 0.294 nan 8.270 nan 0.000 0.445 14 I N 0.455 121.014 120.570 -0.019 0.000 2.716 14 I HA -0.100 4.071 4.170 0.000 0.000 0.259 14 I C 2.264 178.416 176.117 0.059 0.000 1.172 14 I CA 0.765 62.075 61.300 0.017 0.000 1.478 14 I CB -0.632 37.354 38.000 -0.023 0.000 1.104 14 I HN -0.103 nan 8.210 nan 0.000 0.439 15 V N 0.707 120.675 119.914 0.091 0.000 2.358 15 V HA -0.270 3.850 4.120 0.000 0.000 0.246 15 V C 2.366 178.526 176.094 0.110 0.000 1.047 15 V CA 1.564 63.916 62.300 0.086 0.000 1.035 15 V CB -0.660 31.223 31.823 0.100 0.000 0.658 15 V HN 0.278 nan 8.190 nan 0.000 0.452 16 F N 1.108 121.103 119.950 0.076 0.000 2.102 16 F HA -0.165 4.362 4.527 0.000 0.000 0.298 16 F C 2.593 178.472 175.800 0.132 0.000 1.105 16 F CA 1.773 59.849 58.000 0.127 0.000 1.239 16 F CB -0.245 38.889 39.000 0.224 0.000 0.991 16 F HN -0.056 nan 8.300 nan 0.000 0.474 17 R N 0.039 120.726 120.500 0.311 0.000 2.073 17 R HA -0.142 4.198 4.340 0.000 0.000 0.234 17 R C 2.410 178.744 176.300 0.057 0.000 1.134 17 R CA 1.367 57.632 56.100 0.276 0.000 0.952 17 R CB -0.926 29.524 30.300 0.249 0.000 0.850 17 R HN 0.403 nan 8.270 nan 0.000 0.433 18 A N 0.921 123.745 122.820 0.006 0.000 1.969 18 A HA -0.021 4.299 4.320 0.000 0.000 0.218 18 A C 2.270 179.816 177.584 -0.065 0.000 1.169 18 A CA 1.383 53.399 52.037 -0.035 0.000 0.635 18 A CB -0.390 18.591 19.000 -0.031 0.000 0.810 18 A HN 0.397 nan 8.150 nan 0.000 0.445 19 A N -0.936 121.824 122.820 -0.099 0.000 2.070 19 A HA -0.153 4.167 4.320 0.000 0.000 0.220 19 A C 2.017 179.504 177.584 -0.161 0.000 1.159 19 A CA 1.493 53.447 52.037 -0.138 0.000 0.656 19 A CB -0.372 18.513 19.000 -0.191 0.000 0.800 19 A HN 0.485 nan 8.150 nan 0.000 0.453 20 Q N 0.135 119.831 119.800 -0.173 0.000 2.124 20 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 20 Q C 1.695 177.646 176.000 -0.083 0.000 0.977 20 Q CA 1.816 57.541 55.803 -0.130 0.000 0.850 20 Q CB -0.344 28.359 28.738 -0.059 0.000 0.901 20 Q HN 0.671 nan 8.270 nan 0.000 0.429 21 K N 0.277 120.634 120.400 -0.073 0.000 2.365 21 K HA 0.003 4.323 4.320 0.000 0.000 0.199 21 K C 0.474 177.045 176.600 -0.049 0.000 1.045 21 K CA 0.292 56.545 56.287 -0.058 0.000 0.962 21 K CB 0.143 32.611 32.500 -0.053 0.000 0.759 21 K HN 0.106 nan 8.250 nan 0.000 0.469 22 R N 0.694 121.162 120.500 -0.054 0.000 2.340 22 R HA 0.089 4.429 4.340 0.000 0.000 0.300 22 R C 0.730 177.005 176.300 -0.041 0.000 1.069 22 R CA 0.232 56.305 56.100 -0.044 0.000 0.984 22 R CB 0.997 31.270 30.300 -0.046 0.000 1.003 22 R HN 0.119 nan 8.270 nan 0.000 0.459 23 S N 0.499 116.180 115.700 -0.031 0.000 2.528 23 S HA -0.093 4.377 4.470 0.000 0.000 0.219 23 S C 1.041 175.626 174.600 -0.024 0.000 0.985 23 S CA 0.399 58.584 58.200 -0.026 0.000 0.914 23 S CB 0.081 63.269 63.200 -0.020 0.000 0.776 23 S HN 0.747 nan 8.310 nan 0.000 0.526 24 D N 0.738 121.123 120.400 -0.025 0.000 2.349 24 D HA 0.193 4.833 4.640 0.000 0.000 0.215 24 D C 0.392 176.673 176.300 -0.030 0.000 1.016 24 D CA -0.060 53.926 54.000 -0.023 0.000 0.870 24 D CB 0.069 40.858 40.800 -0.018 0.000 0.917 24 D HN 0.436 nan 8.370 nan 0.000 0.524 25 I N 0.009 120.557 120.570 -0.038 0.000 2.730 25 I HA 0.310 4.480 4.170 0.000 0.000 0.298 25 I C -0.758 175.327 176.117 -0.053 0.000 1.089 25 I CA -0.715 60.557 61.300 -0.047 0.000 1.041 25 I CB 2.952 40.919 38.000 -0.055 0.000 1.235 25 I HN -0.261 nan 8.210 nan 0.000 0.423 26 E N 5.628 125.799 120.200 -0.049 0.000 2.290 26 E HA 0.447 4.797 4.350 0.000 0.000 0.274 26 E C -1.354 175.227 176.600 -0.032 0.000 0.889 26 E CA -0.684 55.689 56.400 -0.044 0.000 0.760 26 E CB 2.462 32.150 29.700 -0.021 0.000 1.206 26 E HN 0.314 nan 8.360 nan 0.000 0.419 27 I N 4.323 124.871 120.570 -0.037 0.000 2.325 27 I HA 0.053 4.223 4.170 0.000 0.000 0.291 27 I C 1.312 177.490 176.117 0.102 0.000 1.019 27 I CA 0.040 61.364 61.300 0.040 0.000 1.302 27 I CB 0.976 39.017 38.000 0.068 0.000 1.401 27 I HN 0.452 nan 8.210 nan 0.000 0.485 28 V N 3.163 123.139 119.914 0.104 0.000 3.645 28 V HA 0.641 4.761 4.120 0.000 0.000 0.275 28 V C 0.545 176.722 176.094 0.138 0.000 1.356 28 V CA 0.292 62.656 62.300 0.106 0.000 1.051 28 V CB 0.550 32.421 31.823 0.080 0.000 0.828 28 V HN 0.728 nan 8.190 nan 0.000 0.441 29 A N 0.112 123.048 122.820 0.192 0.000 2.589 29 A HA 0.859 5.179 4.320 0.000 0.000 0.296 29 A C -1.318 176.414 177.584 0.247 0.000 1.062 29 A CA -0.543 51.631 52.037 0.228 0.000 0.686 29 A CB 1.651 20.856 19.000 0.342 0.000 1.282 29 A HN 0.311 nan 8.150 nan 0.000 0.404 30 I N 1.292 121.948 120.570 0.144 0.000 2.533 30 I HA 0.380 4.550 4.170 0.000 0.000 0.290 30 I C -0.626 175.532 176.117 0.068 0.000 1.056 30 I CA -0.638 60.706 61.300 0.073 0.000 1.057 30 I CB 2.516 40.368 38.000 -0.247 0.000 1.240 30 I HN 0.746 nan 8.210 nan 0.000 0.423 31 N N 3.934 122.732 118.700 0.163 0.000 2.321 31 N HA 0.600 5.340 4.740 0.000 0.000 0.299 31 N C -1.690 173.896 175.510 0.125 0.000 1.048 31 N CA -0.184 52.943 53.050 0.129 0.000 0.836 31 N CB 1.488 40.092 38.487 0.195 0.000 1.269 31 N HN 0.576 nan 8.380 nan 0.000 0.486 32 D N 1.678 122.123 120.400 0.075 0.000 2.912 32 D HA 0.110 4.751 4.640 0.000 0.000 0.263 32 D C -1.225 175.111 176.300 0.061 0.000 1.152 32 D CA -0.472 53.583 54.000 0.091 0.000 0.728 32 D CB 0.807 41.672 40.800 0.109 0.000 1.337 32 D HN 0.436 nan 8.370 nan 0.000 0.435 33 L N 2.732 124.001 121.223 0.076 0.000 2.376 33 L HA 0.354 4.694 4.340 0.000 0.000 0.250 33 L C -0.121 176.798 176.870 0.083 0.000 1.335 33 L CA 0.250 55.130 54.840 0.068 0.000 1.214 33 L CB -0.955 41.147 42.059 0.071 0.000 1.395 33 L HN 0.141 nan 8.230 nan 0.000 0.424 37 A N 0.183 122.993 122.820 -0.016 0.000 1.930 37 A HA -0.075 4.245 4.320 0.000 0.000 0.215 37 A C 1.311 178.896 177.584 0.002 0.000 1.176 37 A CA 2.037 54.043 52.037 -0.051 0.000 0.632 37 A CB -0.352 18.595 19.000 -0.088 0.000 0.819 37 A HN 0.585 nan 8.150 nan 0.000 0.445 38 D N -1.966 118.462 120.400 0.047 0.000 2.269 38 D HA -0.165 4.475 4.640 0.000 0.000 0.208 38 D C 1.544 177.967 176.300 0.206 0.000 0.963 38 D CA 0.831 54.886 54.000 0.091 0.000 0.864 38 D CB -0.500 40.338 40.800 0.064 0.000 0.936 38 D HN 0.426 nan 8.370 nan 0.000 0.505 39 Y N 0.998 121.327 120.300 0.049 0.000 2.314 39 Y HA 0.195 4.745 4.550 0.000 0.000 0.294 39 Y C 2.220 178.224 175.900 0.174 0.000 1.119 39 Y CA 0.574 58.739 58.100 0.108 0.000 1.179 39 Y CB -0.376 38.126 38.460 0.070 0.000 1.025 39 Y HN -0.124 nan 8.280 nan 0.000 0.541 40 M N -0.517 119.124 119.600 0.070 0.000 2.080 40 M HA -0.218 4.262 4.480 0.000 0.000 0.260 40 M C 2.386 178.710 176.300 0.040 0.000 1.068 40 M CA 1.898 57.178 55.300 -0.033 0.000 1.109 40 M CB -0.540 31.908 32.600 -0.253 0.000 1.342 40 M HN 0.322 nan 8.290 nan 0.000 0.405 41 A N -0.729 122.106 122.820 0.025 0.000 1.972 41 A HA -0.235 4.085 4.320 0.000 0.000 0.219 41 A C 1.952 179.588 177.584 0.086 0.000 1.169 41 A CA 1.513 53.551 52.037 0.003 0.000 0.635 41 A CB -1.028 17.983 19.000 0.018 0.000 0.810 41 A HN 0.638 nan 8.150 nan 0.000 0.446 42 Y N -0.125 120.242 120.300 0.113 0.000 2.220 42 Y HA -0.080 4.470 4.550 0.000 0.000 0.291 42 Y C 2.177 178.191 175.900 0.191 0.000 1.129 42 Y CA 1.938 60.167 58.100 0.216 0.000 1.161 42 Y CB -0.289 38.371 38.460 0.334 0.000 0.997 42 Y HN 0.250 nan 8.280 nan 0.000 0.522 43 M N -0.725 118.926 119.600 0.085 0.000 2.374 43 M HA -0.117 4.363 4.480 0.000 0.000 0.264 43 M C 1.750 177.983 176.300 -0.112 0.000 1.067 43 M CA 1.064 56.321 55.300 -0.072 0.000 1.103 43 M CB -0.144 32.412 32.600 -0.073 0.000 1.402 43 M HN 0.408 nan 8.290 nan 0.000 0.444 44 L N 0.185 121.359 121.223 -0.082 0.000 2.168 44 L HA -0.004 4.336 4.340 0.000 0.000 0.203 44 L C 2.068 178.828 176.870 -0.184 0.000 1.078 44 L CA 1.739 56.483 54.840 -0.160 0.000 0.780 44 L CB -0.385 41.511 42.059 -0.271 0.000 0.939 44 L HN 0.054 nan 8.230 nan 0.000 0.451 45 K N -1.041 119.213 120.400 -0.243 0.000 2.097 45 K HA -0.074 4.246 4.320 0.000 0.000 0.205 45 K C -0.357 175.928 176.600 -0.525 0.000 1.050 45 K CA 0.990 57.050 56.287 -0.379 0.000 0.938 45 K CB -0.088 32.063 32.500 -0.581 0.000 0.718 45 K HN 0.179 nan 8.250 nan 0.000 0.442 46 Y N 0.297 120.505 120.300 -0.155 0.000 2.364 46 Y HA 0.306 4.856 4.550 0.000 0.000 0.340 46 Y C -0.958 174.860 175.900 -0.138 0.000 0.975 46 Y CA -1.478 56.527 58.100 -0.159 0.000 1.089 46 Y CB 1.723 40.008 38.460 -0.292 0.000 1.192 46 Y HN -0.098 nan 8.280 nan 0.000 0.454 47 D N 0.180 120.643 120.400 0.104 0.000 2.788 47 D HA 0.352 4.992 4.640 0.000 0.000 0.247 47 D C 0.126 176.455 176.300 0.049 0.000 1.236 47 D CA -0.169 53.871 54.000 0.067 0.000 0.898 47 D CB 1.545 42.413 40.800 0.112 0.000 1.401 47 D HN 0.437 nan 8.370 nan 0.000 0.549 48 S N 1.186 116.897 115.700 0.018 0.000 2.419 48 S HA -0.103 4.367 4.470 0.000 0.000 0.233 48 S C 1.552 176.120 174.600 -0.055 0.000 1.016 48 S CA 1.183 59.380 58.200 -0.005 0.000 0.974 48 S CB 0.089 63.287 63.200 -0.004 0.000 0.786 48 S HN 0.617 nan 8.310 nan 0.000 0.492 49 T N -0.318 114.165 114.554 -0.118 0.000 3.039 49 T HA 0.115 4.465 4.350 0.000 0.000 0.250 49 T C 0.877 175.300 174.700 -0.461 0.000 1.052 49 T CA 0.431 62.344 62.100 -0.311 0.000 1.125 49 T CB 0.018 68.609 68.868 -0.462 0.000 0.908 49 T HN 0.417 nan 8.240 nan 0.000 0.473 50 H N 0.357 119.441 119.070 0.023 0.000 2.674 50 H HA 0.464 5.020 4.556 0.000 0.000 0.274 50 H C 1.366 176.711 175.328 0.029 0.000 1.121 50 H CA 0.336 56.399 56.048 0.025 0.000 1.132 50 H CB 0.302 30.084 29.762 0.033 0.000 1.606 50 H HN 0.471 nan 8.280 nan 0.000 0.558 51 G N 1.780 110.640 108.800 0.100 0.000 2.782 51 G HA2 -0.276 3.684 3.960 0.000 0.000 0.228 51 G HA3 -0.276 3.684 3.960 0.000 0.000 0.228 51 G C -0.362 174.601 174.900 0.104 0.000 1.372 51 G CA -0.805 44.349 45.100 0.090 0.000 0.862 51 G HN 0.356 nan 8.290 nan 0.000 0.547 52 R N -0.934 119.617 120.500 0.086 0.000 2.543 52 R HA 0.371 4.711 4.340 0.000 0.000 0.277 52 R C 0.628 176.969 176.300 0.069 0.000 1.074 52 R CA -0.324 55.808 56.100 0.053 0.000 1.076 52 R CB 0.321 30.640 30.300 0.032 0.000 0.993 52 R HN 0.507 nan 8.270 nan 0.000 0.459 53 F N 2.453 122.355 119.950 -0.079 0.000 2.602 53 F HA -0.109 4.418 4.527 0.000 0.000 0.385 53 F C 0.558 176.348 175.800 -0.017 0.000 1.063 53 F CA 0.011 57.993 58.000 -0.030 0.000 1.233 53 F CB 0.259 39.238 39.000 -0.034 0.000 1.067 53 F HN 0.420 nan 8.300 nan 0.000 0.564 54 D N 4.799 124.809 120.400 -0.649 0.000 2.483 54 D HA 0.480 5.120 4.640 0.000 0.000 0.220 54 D C 0.097 175.962 176.300 -0.726 0.000 1.173 54 D CA 0.802 54.501 54.000 -0.502 0.000 0.964 54 D CB -0.268 40.325 40.800 -0.345 0.000 1.046 54 D HN 0.890 nan 8.370 nan 0.000 0.517 55 G N 1.140 109.705 108.800 -0.392 0.000 2.368 55 G HA2 0.273 4.233 3.960 0.000 0.000 0.302 55 G HA3 0.273 4.233 3.960 0.000 0.000 0.302 55 G C -0.439 174.612 174.900 0.253 0.000 1.329 55 G CA -0.336 44.696 45.100 -0.114 0.000 0.935 55 G HN 0.433 nan 8.290 nan 0.000 0.590 56 T N -2.362 112.350 114.554 0.265 0.000 2.913 56 T HA 0.786 5.136 4.350 0.000 0.000 0.287 56 T C -0.120 174.728 174.700 0.246 0.000 1.008 56 T CA -0.067 62.165 62.100 0.221 0.000 1.067 56 T CB 1.703 70.650 68.868 0.130 0.000 0.996 56 T HN 2.231 nan 8.240 nan 0.000 0.513 57 V N 2.357 122.344 119.914 0.120 0.000 2.789 57 V HA 0.702 4.822 4.120 0.000 0.000 0.300 57 V C -1.519 174.582 176.094 0.011 0.000 1.184 57 V CA -0.462 61.849 62.300 0.017 0.000 0.930 57 V CB 1.531 33.263 31.823 -0.151 0.000 1.041 57 V HN 1.372 nan 8.190 nan 0.000 0.430 58 E N 4.714 124.920 120.200 0.011 0.000 2.445 58 E HA 0.697 5.047 4.350 0.000 0.000 0.279 58 E C -1.967 174.642 176.600 0.015 0.000 1.018 58 E CA -0.956 55.456 56.400 0.020 0.000 0.816 58 E CB 2.498 32.219 29.700 0.036 0.000 1.356 58 E HN 0.526 nan 8.360 nan 0.000 0.462 59 V N 1.099 121.026 119.914 0.021 0.000 2.370 59 V HA 0.415 4.535 4.120 0.000 0.000 0.283 59 V C -0.497 175.612 176.094 0.025 0.000 1.023 59 V CA -0.559 61.751 62.300 0.017 0.000 0.857 59 V CB 1.030 32.860 31.823 0.013 0.000 0.985 59 V HN 0.562 nan 8.190 nan 0.000 0.443 60 K N 3.363 123.785 120.400 0.036 0.000 2.656 60 K HA 0.389 4.709 4.320 0.000 0.000 0.241 60 K C -1.264 175.370 176.600 0.057 0.000 0.967 60 K CA -0.582 55.731 56.287 0.043 0.000 0.946 60 K CB 0.946 33.476 32.500 0.050 0.000 1.164 60 K HN 0.712 nan 8.250 nan 0.000 0.459 61 D N 2.325 122.740 120.400 0.025 0.000 3.026 61 D HA -0.132 4.508 4.640 0.000 0.000 0.248 61 D C 0.771 177.020 176.300 -0.085 0.000 1.100 61 D CA 1.553 55.559 54.000 0.010 0.000 0.855 61 D CB -0.949 39.894 40.800 0.070 0.000 1.011 61 D HN 1.011 nan 8.370 nan 0.000 0.423 62 G N 0.433 109.150 108.800 -0.138 0.000 2.280 62 G HA2 -0.344 3.616 3.960 0.000 0.000 0.282 62 G HA3 -0.344 3.616 3.960 0.000 0.000 0.282 62 G C 0.259 174.877 174.900 -0.470 0.000 1.000 62 G CA 1.251 46.184 45.100 -0.278 0.000 0.751 62 G HN 0.752 nan 8.290 nan 0.000 0.515 63 H N -1.730 117.327 119.070 -0.021 0.000 2.865 63 H HA 0.573 5.129 4.556 0.000 0.000 0.372 63 H C -0.453 174.856 175.328 -0.033 0.000 1.173 63 H CA -1.081 54.949 56.048 -0.029 0.000 1.147 63 H CB 1.666 31.419 29.762 -0.016 0.000 1.805 63 H HN 0.033 nan 8.280 nan 0.000 0.553 64 L N 2.416 123.697 121.223 0.097 0.000 2.357 64 L HA 0.250 4.591 4.340 0.000 0.000 0.273 64 L C -0.055 176.840 176.870 0.042 0.000 1.080 64 L CA -0.351 54.500 54.840 0.018 0.000 0.803 64 L CB 0.553 42.572 42.059 -0.068 0.000 1.174 64 L HN 0.457 nan 8.230 nan 0.000 0.443 65 I N 4.891 125.481 120.570 0.033 0.000 2.537 65 I HA 0.226 4.397 4.170 0.000 0.000 0.276 65 I C -0.603 175.552 176.117 0.063 0.000 1.063 65 I CA -0.351 60.980 61.300 0.053 0.000 1.144 65 I CB 1.313 39.343 38.000 0.050 0.000 1.252 65 I HN 0.089 nan 8.210 nan 0.000 0.480 66 V N 6.019 125.993 119.914 0.099 0.000 2.350 66 V HA 0.390 4.510 4.120 0.000 0.000 0.276 66 V C 0.674 176.889 176.094 0.201 0.000 1.028 66 V CA -0.654 61.738 62.300 0.154 0.000 0.860 66 V CB 0.955 32.917 31.823 0.232 0.000 0.990 66 V HN 0.732 nan 8.190 nan 0.000 0.453 67 N N 4.345 123.170 118.700 0.208 0.000 2.740 67 N HA -0.229 4.511 4.740 0.000 0.000 0.248 67 N C 1.076 176.650 175.510 0.107 0.000 1.062 67 N CA 1.574 54.724 53.050 0.166 0.000 0.704 67 N CB -1.059 37.539 38.487 0.184 0.000 0.968 67 N HN 1.452 nan 8.380 nan 0.000 0.547 68 G N -0.788 108.067 108.800 0.092 0.000 5.219 68 G HA2 -0.385 3.575 3.960 0.000 0.000 0.267 68 G HA3 -0.385 3.575 3.960 0.000 0.000 0.267 68 G C 0.026 174.965 174.900 0.064 0.000 1.495 68 G CA 0.496 45.635 45.100 0.066 0.000 0.988 68 G HN 0.456 nan 8.290 nan 0.000 0.707 69 K N 2.450 122.890 120.400 0.067 0.000 2.543 69 K HA 0.299 4.619 4.320 0.000 0.000 0.279 69 K C 0.465 177.106 176.600 0.069 0.000 1.001 69 K CA 0.954 57.278 56.287 0.061 0.000 1.088 69 K CB 0.285 32.824 32.500 0.065 0.000 0.863 69 K HN 0.645 nan 8.250 nan 0.000 0.488 70 K N 3.010 123.438 120.400 0.047 0.000 2.174 70 K HA 0.361 4.681 4.320 0.000 0.000 0.275 70 K C -0.226 176.399 176.600 0.042 0.000 1.015 70 K CA -0.583 55.727 56.287 0.038 0.000 0.933 70 K CB 0.820 33.323 32.500 0.006 0.000 1.025 70 K HN 0.249 nan 8.250 nan 0.000 0.463 71 I N 1.847 122.447 120.570 0.050 0.000 2.433 71 I HA 0.282 4.452 4.170 0.000 0.000 0.292 71 I C 0.071 176.210 176.117 0.037 0.000 1.001 71 I CA -0.786 60.552 61.300 0.062 0.000 1.119 71 I CB 1.408 39.454 38.000 0.077 0.000 1.289 71 I HN 0.632 nan 8.210 nan 0.000 0.438 72 R N 5.532 126.044 120.500 0.021 0.000 2.242 72 R HA 0.441 4.781 4.340 0.000 0.000 0.334 72 R C -1.298 175.098 176.300 0.160 0.000 1.071 72 R CA -0.239 55.859 56.100 -0.003 0.000 0.922 72 R CB 0.641 30.912 30.300 -0.049 0.000 1.023 72 R HN 0.446 nan 8.270 nan 0.000 0.458 73 V N 4.546 124.697 119.914 0.396 0.000 2.539 73 V HA 0.421 4.541 4.120 0.000 0.000 0.292 73 V C 0.696 176.838 176.094 0.080 0.000 1.045 73 V CA -0.395 61.980 62.300 0.124 0.000 0.945 73 V CB 1.487 33.303 31.823 -0.012 0.000 0.993 73 V HN 1.006 nan 8.190 nan 0.000 0.464 74 T N 0.558 115.113 114.554 0.003 0.000 2.681 74 T HA 0.814 5.164 4.350 0.000 0.000 0.296 74 T C -0.581 174.104 174.700 -0.025 0.000 1.157 74 T CA -0.256 61.832 62.100 -0.020 0.000 1.025 74 T CB 2.158 70.994 68.868 -0.053 0.000 1.441 74 T HN 1.351 nan 8.240 nan 0.000 0.504 75 A N 1.018 123.825 122.820 -0.022 0.000 3.464 75 A HA 0.558 4.878 4.320 0.000 0.000 0.243 75 A C -0.575 177.014 177.584 0.008 0.000 1.100 75 A CA -0.590 51.448 52.037 0.003 0.000 0.957 75 A CB 0.219 19.220 19.000 0.003 0.000 1.340 75 A HN 0.572 nan 8.150 nan 0.000 0.645 76 E N 0.372 120.575 120.200 0.005 0.000 2.227 76 E HA 0.315 4.665 4.350 0.000 0.000 0.282 76 E C 0.645 177.280 176.600 0.058 0.000 1.015 76 E CA -0.483 55.919 56.400 0.004 0.000 0.823 76 E CB 1.612 31.282 29.700 -0.051 0.000 1.081 76 E HN 0.528 nan 8.360 nan 0.000 0.396 77 R N 0.925 121.461 120.500 0.060 0.000 2.161 77 R HA -0.030 4.310 4.340 0.000 0.000 0.213 77 R C 0.203 176.584 176.300 0.134 0.000 1.055 77 R CA 0.618 56.783 56.100 0.108 0.000 0.996 77 R CB 0.443 30.791 30.300 0.080 0.000 0.901 77 R HN 0.380 nan 8.270 nan 0.000 0.456 78 D N 0.035 120.458 120.400 0.039 0.000 2.440 78 D HA 0.114 4.754 4.640 0.000 0.000 0.239 78 D C -1.873 174.346 176.300 -0.134 0.000 1.084 78 D CA -2.418 51.556 54.000 -0.044 0.000 0.843 78 D CB 1.787 42.556 40.800 -0.050 0.000 1.097 78 D HN -0.139 nan 8.370 nan 0.000 0.531 79 P HA -0.223 nan 4.420 nan 0.000 0.218 79 P C 1.137 178.275 177.300 -0.270 0.000 1.150 79 P CA 1.135 64.019 63.100 -0.361 0.000 0.841 79 P CB 0.189 31.343 31.700 -0.910 0.000 0.784 80 A N 0.652 123.331 122.820 -0.236 0.000 1.978 80 A HA -0.173 4.147 4.320 0.000 0.000 0.220 80 A C 1.693 179.201 177.584 -0.126 0.000 1.170 80 A CA 1.446 53.394 52.037 -0.148 0.000 0.636 80 A CB -1.133 17.795 19.000 -0.119 0.000 0.810 80 A HN 0.286 nan 8.150 nan 0.000 0.448 81 N N 0.062 118.679 118.700 -0.137 0.000 2.346 81 N HA 0.164 4.904 4.740 0.000 0.000 0.225 81 N C 0.632 176.017 175.510 -0.209 0.000 1.144 81 N CA 0.095 53.065 53.050 -0.134 0.000 0.837 81 N CB 0.294 38.722 38.487 -0.098 0.000 1.069 81 N HN 0.453 nan 8.380 nan 0.000 0.487 82 L N 0.684 121.714 121.223 -0.322 0.000 2.509 82 L HA 0.070 4.410 4.340 0.000 0.000 0.222 82 L C 0.402 176.875 176.870 -0.662 0.000 1.123 82 L CA 0.133 54.599 54.840 -0.623 0.000 0.856 82 L CB -0.185 41.248 42.059 -1.045 0.000 0.985 82 L HN 0.055 nan 8.230 nan 0.000 0.456 83 K N -0.525 119.658 120.400 -0.362 0.000 3.490 83 K HA -0.254 4.066 4.320 0.000 0.000 0.273 83 K C 0.218 176.750 176.600 -0.114 0.000 0.916 83 K CA 0.784 56.963 56.287 -0.180 0.000 0.718 83 K CB -2.207 30.216 32.500 -0.128 0.000 1.477 83 K HN 0.472 nan 8.250 nan 0.000 0.452 84 W N 1.069 122.392 121.300 0.038 0.000 2.374 84 W HA -0.180 4.481 4.660 0.000 0.000 0.288 84 W C 1.969 178.500 176.519 0.021 0.000 1.218 84 W CA 1.067 58.434 57.345 0.036 0.000 1.245 84 W CB -0.198 29.293 29.460 0.050 0.000 1.126 84 W HN 0.552 nan 8.180 nan 0.000 0.545 85 D N 0.262 120.801 120.400 0.232 0.000 2.149 85 D HA -0.237 4.403 4.640 0.000 0.000 0.198 85 D C 1.449 177.804 176.300 0.091 0.000 0.990 85 D CA 1.701 55.781 54.000 0.133 0.000 0.839 85 D CB -1.032 39.822 40.800 0.090 0.000 0.948 85 D HN 0.222 nan 8.370 nan 0.000 0.460 86 E N -0.164 120.076 120.200 0.067 0.000 2.130 86 E HA -0.148 4.202 4.350 0.000 0.000 0.196 86 E C 1.714 178.342 176.600 0.046 0.000 0.998 86 E CA 1.078 57.499 56.400 0.035 0.000 0.806 86 E CB -0.028 29.674 29.700 0.002 0.000 0.738 86 E HN 0.251 nan 8.360 nan 0.000 0.459 87 V N -0.058 119.908 119.914 0.086 0.000 3.542 87 V HA 0.210 4.330 4.120 0.000 0.000 0.296 87 V C 0.710 176.863 176.094 0.099 0.000 1.364 87 V CA 0.899 63.252 62.300 0.088 0.000 1.118 87 V CB -0.002 31.890 31.823 0.116 0.000 0.972 87 V HN 0.427 nan 8.190 nan 0.000 0.430 88 G N 0.935 109.796 108.800 0.102 0.000 2.246 88 G HA2 -0.197 3.763 3.960 0.000 0.000 0.273 88 G HA3 -0.197 3.763 3.960 0.000 0.000 0.273 88 G C 0.069 175.011 174.900 0.070 0.000 1.055 88 G CA 0.376 45.521 45.100 0.076 0.000 0.851 88 G HN 0.625 nan 8.290 nan 0.000 0.500 89 V N 0.946 120.927 119.914 0.112 0.000 2.427 89 V HA 0.187 4.307 4.120 0.000 0.000 0.268 89 V C 1.261 177.328 176.094 -0.046 0.000 1.046 89 V CA 0.249 62.563 62.300 0.023 0.000 0.970 89 V CB 1.208 33.042 31.823 0.018 0.000 1.001 89 V HN 0.404 nan 8.190 nan 0.000 0.476 90 D N 3.581 123.937 120.400 -0.074 0.000 2.110 90 D HA 0.015 4.655 4.640 0.000 0.000 0.202 90 D C 0.465 176.686 176.300 -0.133 0.000 0.975 90 D CA 1.125 55.079 54.000 -0.077 0.000 0.839 90 D CB 0.328 41.091 40.800 -0.061 0.000 0.996 90 D HN 0.389 nan 8.370 nan 0.000 0.464 91 V N 1.226 121.031 119.914 -0.181 0.000 2.680 91 V HA 0.370 4.490 4.120 0.000 0.000 0.309 91 V C -0.058 175.821 176.094 -0.359 0.000 1.052 91 V CA -0.881 61.284 62.300 -0.225 0.000 0.908 91 V CB 2.813 34.534 31.823 -0.169 0.000 1.001 91 V HN -0.216 nan 8.190 nan 0.000 0.431 92 V N 3.037 122.688 119.914 -0.439 0.000 2.417 92 V HA 0.637 4.757 4.120 0.000 0.000 0.291 92 V C 0.499 176.370 176.094 -0.372 0.000 1.024 92 V CA -0.503 61.422 62.300 -0.625 0.000 0.861 92 V CB 1.740 32.962 31.823 -1.001 0.000 0.985 92 V HN 1.018 nan 8.190 nan 0.000 0.436 93 A N 3.710 126.375 122.820 -0.259 0.000 2.666 93 A HA 0.441 4.761 4.320 0.000 0.000 0.312 93 A C 0.282 177.843 177.584 -0.039 0.000 1.471 93 A CA -0.266 51.710 52.037 -0.101 0.000 1.134 93 A CB -0.198 18.785 19.000 -0.030 0.000 1.129 93 A HN 0.778 nan 8.150 nan 0.000 0.539 94 E N 2.395 122.582 120.200 -0.022 0.000 2.161 94 E HA 0.364 4.714 4.350 0.000 0.000 0.263 94 E C 0.544 177.233 176.600 0.148 0.000 1.185 94 E CA 0.540 57.005 56.400 0.108 0.000 0.938 94 E CB 0.281 30.085 29.700 0.174 0.000 1.023 94 E HN 0.535 nan 8.360 nan 0.000 0.433 95 A N 3.323 126.241 122.820 0.163 0.000 2.589 95 A HA 0.071 4.391 4.320 0.000 0.000 0.283 95 A C 1.470 179.122 177.584 0.114 0.000 1.187 95 A CA 0.351 52.474 52.037 0.143 0.000 0.957 95 A CB -0.189 18.900 19.000 0.148 0.000 1.175 95 A HN 0.589 nan 8.150 nan 0.000 0.532 96 T N -4.032 110.585 114.554 0.104 0.000 3.023 96 T HA 0.278 4.628 4.350 0.000 0.000 0.266 96 T C 1.659 176.324 174.700 -0.060 0.000 1.093 96 T CA 1.382 63.489 62.100 0.011 0.000 1.129 96 T CB -0.279 68.539 68.868 -0.083 0.000 0.899 96 T HN 1.652 nan 8.240 nan 0.000 0.491 97 G N 0.642 109.421 108.800 -0.035 0.000 2.168 97 G HA2 -0.214 3.746 3.960 0.000 0.000 0.263 97 G HA3 -0.214 3.746 3.960 0.000 0.000 0.263 97 G C 0.529 175.358 174.900 -0.119 0.000 0.977 97 G CA 0.460 45.535 45.100 -0.041 0.000 0.659 97 G HN 0.503 nan 8.290 nan 0.000 0.533 98 L N -1.100 119.943 121.223 -0.299 0.000 2.470 98 L HA 0.510 4.850 4.340 0.000 0.000 0.219 98 L C 0.789 177.392 176.870 -0.444 0.000 1.071 98 L CA 0.555 55.100 54.840 -0.493 0.000 0.850 98 L CB -0.161 41.376 42.059 -0.871 0.000 1.040 98 L HN 0.187 nan 8.230 nan 0.000 0.475 99 F N 0.242 120.249 119.950 0.095 0.000 2.366 99 F HA 0.357 4.885 4.527 0.000 0.000 0.328 99 F C 0.543 176.400 175.800 0.096 0.000 1.180 99 F CA -0.578 57.480 58.000 0.096 0.000 1.232 99 F CB -0.377 38.700 39.000 0.128 0.000 1.513 99 F HN -0.216 nan 8.300 nan 0.000 0.540 100 L N 1.888 123.223 121.223 0.188 0.000 3.036 100 L HA 0.277 4.617 4.340 0.000 0.000 0.237 100 L C 0.189 177.131 176.870 0.120 0.000 1.319 100 L CA -0.085 54.838 54.840 0.137 0.000 1.112 100 L CB -0.570 41.539 42.059 0.084 0.000 1.480 100 L HN 0.464 nan 8.230 nan 0.000 0.506 101 T N -6.733 107.907 114.554 0.143 0.000 2.883 101 T HA 0.188 4.538 4.350 0.000 0.000 0.301 101 T C 0.296 175.059 174.700 0.105 0.000 1.158 101 T CA -0.695 61.469 62.100 0.106 0.000 1.007 101 T CB 2.489 71.414 68.868 0.095 0.000 1.186 101 T HN 0.073 nan 8.240 nan 0.000 0.499 102 D N 0.587 121.035 120.400 0.080 0.000 2.084 102 D HA -0.193 4.447 4.640 0.000 0.000 0.194 102 D C 1.858 178.193 176.300 0.059 0.000 0.990 102 D CA 2.059 56.102 54.000 0.072 0.000 0.826 102 D CB 0.035 40.870 40.800 0.058 0.000 0.971 102 D HN 0.856 nan 8.370 nan 0.000 0.453 103 E N -0.395 119.835 120.200 0.050 0.000 2.097 103 E HA -0.262 4.088 4.350 0.000 0.000 0.196 103 E C 2.007 178.617 176.600 0.017 0.000 1.000 103 E CA 2.022 58.442 56.400 0.032 0.000 0.804 103 E CB -0.798 28.922 29.700 0.032 0.000 0.740 103 E HN 0.455 nan 8.360 nan 0.000 0.454 104 T N -1.492 113.089 114.554 0.045 0.000 2.852 104 T HA 0.203 4.553 4.350 0.000 0.000 0.256 104 T C 2.189 176.850 174.700 -0.066 0.000 1.038 104 T CA 0.744 62.846 62.100 0.004 0.000 1.141 104 T CB -0.323 68.659 68.868 0.190 0.000 0.869 104 T HN 0.279 nan 8.240 nan 0.000 0.439 105 A N 1.639 124.508 122.820 0.081 0.000 1.972 105 A HA 0.060 4.380 4.320 0.000 0.000 0.219 105 A C 2.491 180.141 177.584 0.110 0.000 1.169 105 A CA 1.534 53.662 52.037 0.153 0.000 0.635 105 A CB -0.813 18.306 19.000 0.198 0.000 0.810 105 A HN 0.510 nan 8.150 nan 0.000 0.446 106 R N 0.159 120.692 120.500 0.055 0.000 2.159 106 R HA -0.107 4.233 4.340 0.000 0.000 0.237 106 R C 1.758 178.067 176.300 0.015 0.000 1.131 106 R CA 1.417 57.546 56.100 0.048 0.000 0.982 106 R CB -0.211 30.109 30.300 0.032 0.000 0.868 106 R HN 0.476 nan 8.270 nan 0.000 0.453 107 K N -0.644 119.704 120.400 -0.086 0.000 2.362 107 K HA -0.199 4.121 4.320 0.000 0.000 0.202 107 K C 1.384 177.908 176.600 -0.128 0.000 1.045 107 K CA 1.010 57.197 56.287 -0.166 0.000 0.936 107 K CB -0.132 32.164 32.500 -0.340 0.000 0.747 107 K HN 0.466 nan 8.250 nan 0.000 0.467 108 H N 0.209 119.317 119.070 0.063 0.000 2.431 108 H HA 0.064 4.620 4.556 0.000 0.000 0.295 108 H C 2.142 177.570 175.328 0.167 0.000 1.038 108 H CA 0.688 56.850 56.048 0.190 0.000 1.360 108 H CB 0.274 30.109 29.762 0.122 0.000 1.433 108 H HN 0.087 nan 8.280 nan 0.000 0.536 109 I N 0.565 121.253 120.570 0.197 0.000 2.202 109 I HA -0.190 3.981 4.170 0.000 0.000 0.242 109 I C 2.247 178.434 176.117 0.116 0.000 1.091 109 I CA 0.996 62.372 61.300 0.127 0.000 1.368 109 I CB -1.254 36.794 38.000 0.080 0.000 1.058 109 I HN 0.121 nan 8.210 nan 0.000 0.410 110 T N 1.823 116.427 114.554 0.083 0.000 2.653 110 T HA -0.207 4.143 4.350 0.000 0.000 0.268 110 T C 1.854 176.595 174.700 0.069 0.000 1.035 110 T CA 1.986 64.116 62.100 0.051 0.000 1.154 110 T CB -0.382 68.494 68.868 0.012 0.000 0.862 110 T HN 0.511 nan 8.240 nan 0.000 0.441 111 A N 0.012 122.897 122.820 0.109 0.000 2.239 111 A HA 0.443 4.763 4.320 0.000 0.000 0.209 111 A C 1.912 179.612 177.584 0.194 0.000 1.171 111 A CA 1.263 53.368 52.037 0.115 0.000 0.768 111 A CB -0.670 18.387 19.000 0.095 0.000 0.790 111 A HN 0.825 nan 8.150 nan 0.000 0.478 112 G N -3.058 105.874 108.800 0.221 0.000 2.227 112 G HA2 0.232 4.192 3.960 0.000 0.000 0.168 112 G HA3 0.232 4.192 3.960 0.000 0.000 0.168 112 G C 0.262 175.297 174.900 0.225 0.000 1.006 112 G CA -0.002 45.225 45.100 0.212 0.000 0.684 112 G HN 1.435 nan 8.290 nan 0.000 0.489 113 A N 0.055 123.013 122.820 0.230 0.000 2.295 113 A HA 0.845 5.165 4.320 0.000 0.000 0.318 113 A C 1.047 178.648 177.584 0.028 0.000 1.134 113 A CA 0.537 52.607 52.037 0.056 0.000 0.827 113 A CB 0.945 19.841 19.000 -0.173 0.000 1.136 113 A HN 0.205 nan 8.150 nan 0.000 0.493 114 K N 0.482 120.874 120.400 -0.014 0.000 1.995 114 K HA 0.025 4.345 4.320 0.000 0.000 0.207 114 K C 0.297 176.886 176.600 -0.018 0.000 1.041 114 K CA 1.295 57.577 56.287 -0.009 0.000 0.942 114 K CB -0.074 32.415 32.500 -0.019 0.000 0.731 114 K HN 0.623 nan 8.250 nan 0.000 0.439 115 K N -0.317 120.050 120.400 -0.056 0.000 2.350 115 K HA 0.479 4.799 4.320 0.000 0.000 0.241 115 K C -1.492 175.049 176.600 -0.099 0.000 0.994 115 K CA -0.713 55.541 56.287 -0.055 0.000 0.839 115 K CB 2.634 35.098 32.500 -0.059 0.000 1.244 115 K HN -0.229 nan 8.250 nan 0.000 0.443 116 V N 1.526 121.401 119.914 -0.065 0.000 2.709 116 V HA 0.454 4.574 4.120 0.000 0.000 0.308 116 V C -1.258 174.805 176.094 -0.051 0.000 1.062 116 V CA -0.873 61.378 62.300 -0.082 0.000 0.901 116 V CB 2.025 33.846 31.823 -0.003 0.000 1.003 116 V HN 0.428 nan 8.190 nan 0.000 0.425 117 V N 5.324 125.198 119.914 -0.067 0.000 2.357 117 V HA 0.398 4.518 4.120 0.000 0.000 0.281 117 V C 0.074 176.182 176.094 0.023 0.000 1.015 117 V CA -0.461 61.822 62.300 -0.029 0.000 0.827 117 V CB 1.386 33.169 31.823 -0.067 0.000 1.018 117 V HN 0.864 nan 8.190 nan 0.000 0.432 118 M N 3.263 122.907 119.600 0.072 0.000 2.238 118 M HA 0.172 4.653 4.480 0.000 0.000 0.350 118 M C 0.889 177.277 176.300 0.147 0.000 1.321 118 M CA 0.267 55.636 55.300 0.115 0.000 1.097 118 M CB 0.565 33.240 32.600 0.126 0.000 1.713 118 M HN 0.709 nan 8.290 nan 0.000 0.455 119 T N -0.148 114.513 114.554 0.179 0.000 3.256 119 T HA 0.581 4.931 4.350 0.000 0.000 0.237 119 T C 0.222 175.102 174.700 0.300 0.000 0.908 119 T CA -0.318 61.964 62.100 0.304 0.000 0.966 119 T CB -0.501 68.538 68.868 0.286 0.000 1.134 119 T HN 0.929 nan 8.240 nan 0.000 0.573 120 G N 1.528 110.469 108.800 0.234 0.000 2.466 120 G HA2 0.574 4.534 3.960 0.000 0.000 0.291 120 G HA3 0.574 4.534 3.960 0.000 0.000 0.291 120 G C -3.164 171.802 174.900 0.111 0.000 1.460 120 G CA -1.115 44.056 45.100 0.118 0.000 0.791 120 G HN 0.024 nan 8.290 nan 0.000 0.505 121 P HA 0.232 nan 4.420 nan 0.000 0.339 121 P C 0.033 177.361 177.300 0.047 0.000 1.413 121 P CA 0.643 63.773 63.100 0.051 0.000 0.833 121 P CB 1.015 32.728 31.700 0.021 0.000 2.004 122 K N -1.844 118.581 120.400 0.042 0.000 2.589 122 K HA 0.100 4.420 4.320 0.000 0.000 0.218 122 K C 0.454 177.073 176.600 0.030 0.000 1.468 122 K CA 0.143 56.450 56.287 0.033 0.000 1.002 122 K CB 0.501 33.026 32.500 0.041 0.000 1.200 122 K HN 0.453 nan 8.250 nan 0.000 0.614 123 D N -0.446 119.975 120.400 0.035 0.000 3.443 123 D HA 0.065 4.705 4.640 0.000 0.000 0.199 123 D C 0.731 177.044 176.300 0.021 0.000 1.137 123 D CA -0.054 53.964 54.000 0.030 0.000 1.258 123 D CB -0.287 40.536 40.800 0.039 0.000 1.001 123 D HN -0.297 nan 8.370 nan 0.000 0.320 124 N N -1.360 117.353 118.700 0.023 0.000 2.184 124 N HA 0.146 4.887 4.740 0.000 0.000 0.206 124 N C -0.666 174.852 175.510 0.014 0.000 1.151 124 N CA 0.085 53.143 53.050 0.013 0.000 0.878 124 N CB 0.427 38.923 38.487 0.015 0.000 1.014 124 N HN 0.317 nan 8.380 nan 0.000 0.512 125 T N 3.636 118.208 114.554 0.029 0.000 2.849 125 T HA 0.021 4.371 4.350 0.000 0.000 0.289 125 T C -2.410 172.293 174.700 0.006 0.000 1.010 125 T CA -0.561 61.564 62.100 0.041 0.000 1.161 125 T CB 0.460 69.366 68.868 0.063 0.000 0.989 125 T HN 0.154 nan 8.240 nan 0.000 0.523 126 P HA 0.061 nan 4.420 nan 0.000 0.265 126 P C -0.570 176.581 177.300 -0.247 0.000 1.187 126 P CA 0.123 63.127 63.100 -0.160 0.000 0.766 126 P CB 0.480 32.145 31.700 -0.059 0.000 0.820 127 M N 2.887 122.233 119.600 -0.423 0.000 2.227 127 M HA 0.399 4.879 4.480 0.000 0.000 0.335 127 M C -0.882 175.116 176.300 -0.504 0.000 1.053 127 M CA -0.459 54.679 55.300 -0.271 0.000 0.973 127 M CB 0.965 33.492 32.600 -0.122 0.000 1.623 127 M HN 0.182 nan 8.290 nan 0.000 0.434 128 F N 2.579 122.572 119.950 0.073 0.000 2.477 128 F HA 0.556 5.083 4.527 0.000 0.000 0.335 128 F C -0.410 175.558 175.800 0.280 0.000 1.130 128 F CA -0.850 57.222 58.000 0.120 0.000 0.948 128 F CB 1.619 40.573 39.000 -0.076 0.000 1.154 128 F HN 0.109 nan 8.300 nan 0.000 0.439 129 V N 3.634 123.813 119.914 0.443 0.000 2.409 129 V HA 0.289 4.410 4.120 0.000 0.000 0.291 129 V C -0.031 176.085 176.094 0.036 0.000 1.020 129 V CA -1.359 61.096 62.300 0.259 0.000 0.848 129 V CB 1.719 33.606 31.823 0.107 0.000 0.990 129 V HN 0.604 nan 8.190 nan 0.000 0.430 130 K N 3.283 123.370 120.400 -0.521 0.000 2.472 130 K HA 0.340 4.660 4.320 0.000 0.000 0.280 130 K C 1.201 177.513 176.600 -0.480 0.000 1.028 130 K CA 1.409 56.978 56.287 -1.197 0.000 1.045 130 K CB 0.079 31.852 32.500 -1.212 0.000 0.902 130 K HN 1.093 nan 8.250 nan 0.000 0.478 131 G N 2.176 110.756 108.800 -0.366 0.000 2.194 131 G HA2 -0.300 3.660 3.960 0.000 0.000 0.236 131 G HA3 -0.300 3.660 3.960 0.000 0.000 0.236 131 G C 0.546 175.396 174.900 -0.083 0.000 0.987 131 G CA 0.347 45.340 45.100 -0.178 0.000 0.635 131 G HN 0.762 nan 8.290 nan 0.000 0.520 132 A N 0.301 123.096 122.820 -0.041 0.000 1.995 132 A HA 0.548 4.868 4.320 0.000 0.000 0.200 132 A C 1.233 178.867 177.584 0.083 0.000 1.566 132 A CA 1.689 53.738 52.037 0.020 0.000 0.895 132 A CB 0.186 19.202 19.000 0.028 0.000 1.046 132 A HN 1.324 nan 8.150 nan 0.000 0.523 133 N N -1.729 117.080 118.700 0.182 0.000 2.453 133 N HA 0.126 4.866 4.740 0.000 0.000 0.267 133 N C -0.159 175.624 175.510 0.455 0.000 1.482 133 N CA -0.308 52.903 53.050 0.268 0.000 0.841 133 N CB -0.845 37.781 38.487 0.232 0.000 1.408 133 N HN 0.039 nan 8.380 nan 0.000 0.490 134 F N 2.317 122.310 119.950 0.071 0.000 2.269 134 F HA -0.070 4.457 4.527 0.000 0.000 0.301 134 F C 1.576 177.386 175.800 0.017 0.000 1.082 134 F CA 1.322 59.268 58.000 -0.090 0.000 1.360 134 F CB -0.141 38.599 39.000 -0.433 0.000 1.041 134 F HN 0.225 nan 8.300 nan 0.000 0.512 135 D N -0.911 119.640 120.400 0.251 0.000 2.348 135 D HA -0.130 4.510 4.640 0.000 0.000 0.216 135 D C 1.342 177.765 176.300 0.206 0.000 0.970 135 D CA 0.727 54.857 54.000 0.217 0.000 0.889 135 D CB -0.608 40.280 40.800 0.146 0.000 0.912 135 D HN 0.145 nan 8.370 nan 0.000 0.524 136 K N -0.334 120.231 120.400 0.274 0.000 2.444 136 K HA -0.025 4.296 4.320 0.000 0.000 0.193 136 K C 0.099 176.903 176.600 0.340 0.000 1.024 136 K CA -0.417 56.047 56.287 0.296 0.000 1.077 136 K CB -0.225 32.484 32.500 0.349 0.000 0.833 136 K HN 0.260 nan 8.250 nan 0.000 0.517 137 Y N 2.257 122.534 120.300 -0.038 0.000 2.620 137 Y HA 0.110 4.660 4.550 0.000 0.000 0.330 137 Y C 0.133 175.942 175.900 -0.151 0.000 1.186 137 Y CA -0.960 56.868 58.100 -0.454 0.000 1.467 137 Y CB 0.205 38.229 38.460 -0.727 0.000 1.262 137 Y HN 0.093 nan 8.280 nan 0.000 0.550 141 Q N 1.609 121.398 119.800 -0.018 0.000 2.348 141 Q HA 0.231 4.571 4.340 0.000 0.000 0.331 141 Q C 1.009 177.159 176.000 0.250 0.000 1.099 141 Q CA 1.208 57.130 55.803 0.198 0.000 1.021 141 Q CB 0.824 29.754 28.738 0.321 0.000 1.166 141 Q HN 0.515 nan 8.270 nan 0.000 0.393 142 D N 1.289 121.769 120.400 0.133 0.000 2.354 142 D HA 0.030 4.670 4.640 0.000 0.000 0.209 142 D C -0.049 176.291 176.300 0.068 0.000 1.015 142 D CA 0.482 54.536 54.000 0.089 0.000 0.867 142 D CB 0.303 41.136 40.800 0.054 0.000 0.933 142 D HN 0.390 nan 8.370 nan 0.000 0.520 143 I N 1.529 122.157 120.570 0.095 0.000 2.410 143 I HA 0.343 4.514 4.170 0.000 0.000 0.286 143 I C -0.587 175.603 176.117 0.122 0.000 1.009 143 I CA -1.160 60.193 61.300 0.087 0.000 1.111 143 I CB 2.077 40.130 38.000 0.089 0.000 1.262 143 I HN -0.139 nan 8.210 nan 0.000 0.443 144 V N 2.159 122.134 119.914 0.102 0.000 3.160 144 V HA 0.755 4.875 4.120 0.000 0.000 0.310 144 V C -0.568 175.595 176.094 0.116 0.000 1.181 144 V CA -0.593 61.801 62.300 0.158 0.000 1.047 144 V CB 1.960 33.907 31.823 0.207 0.000 1.068 144 V HN 0.656 nan 8.190 nan 0.000 0.441 145 S N 0.492 116.269 115.700 0.129 0.000 2.607 145 S HA 0.483 4.953 4.470 0.000 0.000 0.303 145 S C 0.085 174.768 174.600 0.138 0.000 1.086 145 S CA -0.478 57.790 58.200 0.113 0.000 0.995 145 S CB 1.703 64.954 63.200 0.085 0.000 1.084 145 S HN 1.012 nan 8.310 nan 0.000 0.507 146 N N 1.485 120.283 118.700 0.163 0.000 2.234 146 N HA 0.332 5.072 4.740 0.000 0.000 0.227 146 N C 0.506 176.186 175.510 0.284 0.000 1.151 146 N CA 0.499 53.653 53.050 0.174 0.000 0.865 146 N CB 0.254 38.747 38.487 0.009 0.000 1.066 146 N HN 0.918 nan 8.380 nan 0.000 0.515 147 A N 0.459 123.418 122.820 0.231 0.000 6.088 147 A HA -0.231 4.089 4.320 0.000 0.000 0.261 147 A C 0.091 177.823 177.584 0.247 0.000 2.138 147 A CA 0.737 52.887 52.037 0.188 0.000 0.708 147 A CB -1.834 17.254 19.000 0.145 0.000 1.068 147 A HN 0.525 nan 8.150 nan 0.000 0.364 148 S N -1.442 114.325 115.700 0.112 0.000 2.718 148 S HA 0.521 4.992 4.470 0.000 0.000 0.300 148 S C 1.429 175.999 174.600 -0.050 0.000 1.117 148 S CA 0.024 58.171 58.200 -0.088 0.000 1.002 148 S CB 0.946 64.102 63.200 -0.074 0.000 1.092 148 S HN 2.364 nan 8.310 nan 0.000 0.542 149 C N 0.049 119.221 119.300 -0.213 0.000 2.401 149 C HA -0.091 4.369 4.460 0.000 0.000 0.276 149 C C 2.476 177.470 174.990 0.006 0.000 1.233 149 C CA 1.385 60.456 59.018 0.087 0.000 1.753 149 C CB -2.359 25.522 27.740 0.235 0.000 2.029 149 C HN 0.901 nan 8.230 nan 0.000 0.478 150 T N 1.245 115.808 114.554 0.014 0.000 2.708 150 T HA -0.128 4.222 4.350 0.000 0.000 0.266 150 T C 1.864 176.433 174.700 -0.218 0.000 1.037 150 T CA 2.385 64.371 62.100 -0.189 0.000 1.146 150 T CB -0.738 68.158 68.868 0.046 0.000 0.865 150 T HN 0.704 nan 8.240 nan 0.000 0.435 151 T N 2.346 116.853 114.554 -0.078 0.000 2.833 151 T HA -0.063 4.287 4.350 0.000 0.000 0.269 151 T C 1.886 176.556 174.700 -0.049 0.000 1.054 151 T CA 0.714 62.785 62.100 -0.048 0.000 1.135 151 T CB -0.304 68.568 68.868 0.006 0.000 0.869 151 T HN 0.375 nan 8.240 nan 0.000 0.466 152 N N 0.208 118.897 118.700 -0.019 0.000 2.453 152 N HA -0.053 4.687 4.740 0.000 0.000 0.183 152 N C 1.926 177.377 175.510 -0.099 0.000 1.041 152 N CA 0.560 53.608 53.050 -0.002 0.000 0.900 152 N CB -0.105 38.456 38.487 0.123 0.000 0.961 152 N HN 0.410 nan 8.380 nan 0.000 0.443 153 C N -0.258 118.892 119.300 -0.251 0.000 2.543 153 C HA 0.169 4.629 4.460 0.000 0.000 0.289 153 C C 2.559 177.434 174.990 -0.192 0.000 1.368 153 C CA -0.161 58.666 59.018 -0.319 0.000 1.778 153 C CB -0.975 26.262 27.740 -0.838 0.000 2.155 153 C HN 0.329 nan 8.230 nan 0.000 0.529 154 L N 2.362 123.470 121.223 -0.191 0.000 2.093 154 L HA 0.199 4.539 4.340 0.000 0.000 0.208 154 L C 2.532 179.370 176.870 -0.053 0.000 1.085 154 L CA 2.570 57.351 54.840 -0.099 0.000 0.755 154 L CB -0.973 41.033 42.059 -0.089 0.000 0.904 154 L HN 0.384 nan 8.230 nan 0.000 0.435 155 A N 0.275 123.064 122.820 -0.052 0.000 1.858 155 A HA -0.064 4.256 4.320 0.000 0.000 0.216 155 A C 0.132 177.700 177.584 -0.027 0.000 1.190 155 A CA 1.819 53.839 52.037 -0.028 0.000 0.617 155 A CB -2.073 16.917 19.000 -0.017 0.000 0.827 155 A HN 0.454 nan 8.150 nan 0.000 0.443 156 P HA -0.140 nan 4.420 nan 0.000 0.215 156 P C 1.702 178.988 177.300 -0.023 0.000 1.157 156 P CA 0.905 63.982 63.100 -0.038 0.000 0.868 156 P CB -0.124 31.548 31.700 -0.047 0.000 0.788 157 L N -0.139 121.080 121.223 -0.008 0.000 2.042 157 L HA -0.108 4.232 4.340 0.000 0.000 0.210 157 L C 2.236 179.116 176.870 0.017 0.000 1.076 157 L CA 2.146 56.997 54.840 0.018 0.000 0.749 157 L CB -1.544 40.549 42.059 0.057 0.000 0.893 157 L HN -0.110 nan 8.230 nan 0.000 0.432 158 A N -0.823 122.004 122.820 0.012 0.000 2.015 158 A HA -0.234 4.086 4.320 0.000 0.000 0.219 158 A C 2.363 179.952 177.584 0.008 0.000 1.163 158 A CA 1.751 53.800 52.037 0.019 0.000 0.646 158 A CB -0.547 18.461 19.000 0.012 0.000 0.806 158 A HN 0.527 nan 8.150 nan 0.000 0.448 159 K N -0.389 120.005 120.400 -0.009 0.000 2.062 159 K HA -0.020 4.300 4.320 0.000 0.000 0.205 159 K C 1.654 178.227 176.600 -0.044 0.000 1.051 159 K CA 1.463 57.736 56.287 -0.022 0.000 0.941 159 K CB -0.273 32.212 32.500 -0.025 0.000 0.719 159 K HN 0.141 nan 8.250 nan 0.000 0.440 160 V N 1.442 121.327 119.914 -0.049 0.000 2.270 160 V HA -0.244 3.876 4.120 0.000 0.000 0.245 160 V C 2.302 178.342 176.094 -0.089 0.000 1.043 160 V CA 1.466 63.715 62.300 -0.085 0.000 1.014 160 V CB -0.417 31.354 31.823 -0.086 0.000 0.645 160 V HN 0.322 nan 8.190 nan 0.000 0.447 161 I N 0.836 121.410 120.570 0.007 0.000 2.208 161 I HA -0.226 3.944 4.170 0.000 0.000 0.245 161 I C 2.343 178.516 176.117 0.093 0.000 1.097 161 I CA 1.977 63.359 61.300 0.136 0.000 1.363 161 I CB -1.717 36.383 38.000 0.165 0.000 1.051 161 I HN 0.439 nan 8.210 nan 0.000 0.413 162 N N 1.202 119.921 118.700 0.031 0.000 2.106 162 N HA -0.186 4.554 4.740 0.000 0.000 0.188 162 N C 1.426 176.905 175.510 -0.051 0.000 1.029 162 N CA 1.560 54.620 53.050 0.017 0.000 0.848 162 N CB -0.097 38.397 38.487 0.012 0.000 1.007 162 N HN 0.165 nan 8.380 nan 0.000 0.423 163 D N -0.322 120.021 120.400 -0.094 0.000 2.221 163 D HA -0.092 4.548 4.640 0.000 0.000 0.204 163 D C 1.350 177.508 176.300 -0.237 0.000 0.982 163 D CA 0.757 54.677 54.000 -0.132 0.000 0.857 163 D CB -0.218 40.510 40.800 -0.120 0.000 0.934 163 D HN 0.414 nan 8.370 nan 0.000 0.475 164 N N -0.958 117.484 118.700 -0.430 0.000 2.349 164 N HA -0.002 4.738 4.740 0.000 0.000 0.180 164 N C 0.912 175.923 175.510 -0.832 0.000 1.024 164 N CA 0.642 53.198 53.050 -0.823 0.000 0.869 164 N CB 0.227 37.821 38.487 -1.488 0.000 1.022 164 N HN 0.211 nan 8.380 nan 0.000 0.433 165 F N -0.234 119.708 119.950 -0.013 0.000 2.784 165 F HA 0.407 4.934 4.527 0.000 0.000 0.323 165 F C 0.943 176.748 175.800 0.008 0.000 1.085 165 F CA -0.283 57.717 58.000 -0.000 0.000 1.196 165 F CB 0.202 39.205 39.000 0.006 0.000 1.053 165 F HN -0.142 nan 8.300 nan 0.000 0.578 166 G N 2.308 111.177 108.800 0.115 0.000 3.396 166 G HA2 -0.228 3.732 3.960 0.000 0.000 0.682 166 G HA3 -0.228 3.732 3.960 0.000 0.000 0.682 166 G C -0.742 174.224 174.900 0.111 0.000 0.924 166 G CA -0.886 44.264 45.100 0.084 0.000 0.770 166 G HN 0.241 nan 8.290 nan 0.000 0.484 167 I N 3.463 124.084 120.570 0.085 0.000 2.322 167 I HA 0.224 4.394 4.170 0.000 0.000 0.292 167 I C 1.871 178.028 176.117 0.067 0.000 1.060 167 I CA -0.712 60.639 61.300 0.085 0.000 1.309 167 I CB 0.793 38.836 38.000 0.071 0.000 1.415 167 I HN 0.557 nan 8.210 nan 0.000 0.492 168 I N 5.486 126.099 120.570 0.073 0.000 2.193 168 I HA -0.113 4.057 4.170 0.000 0.000 0.240 168 I C 0.742 176.890 176.117 0.052 0.000 1.084 168 I CA 1.161 62.494 61.300 0.056 0.000 1.365 168 I CB -0.011 38.022 38.000 0.055 0.000 1.064 168 I HN 0.646 nan 8.210 nan 0.000 0.410 169 E N -0.264 119.976 120.200 0.068 0.000 2.423 169 E HA 0.642 4.992 4.350 0.000 0.000 0.280 169 E C -0.875 175.776 176.600 0.086 0.000 1.030 169 E CA -1.030 55.408 56.400 0.064 0.000 0.812 169 E CB 2.039 31.773 29.700 0.056 0.000 1.313 169 E HN 0.066 nan 8.360 nan 0.000 0.456 170 G N 0.520 109.362 108.800 0.070 0.000 2.703 170 G HA2 0.547 4.507 3.960 0.000 0.000 0.294 170 G HA3 0.547 4.507 3.960 0.000 0.000 0.294 170 G C -1.847 173.083 174.900 0.051 0.000 1.451 170 G CA -0.837 44.306 45.100 0.071 0.000 0.869 170 G HN 0.341 nan 8.290 nan 0.000 0.516 171 L N 1.256 122.508 121.223 0.047 0.000 2.439 171 L HA 0.633 4.973 4.340 0.000 0.000 0.270 171 L C 0.091 176.970 176.870 0.015 0.000 0.972 171 L CA -0.781 54.077 54.840 0.031 0.000 0.836 171 L CB 2.157 44.242 42.059 0.044 0.000 1.255 171 L HN 0.843 nan 8.230 nan 0.000 0.404 172 M N 1.256 120.859 119.600 0.004 0.000 2.706 172 M HA 0.840 5.320 4.480 0.000 0.000 0.304 172 M C -0.659 175.641 176.300 -0.001 0.000 1.217 172 M CA -0.060 55.239 55.300 -0.001 0.000 0.922 172 M CB 2.115 34.712 32.600 -0.006 0.000 1.637 172 M HN 0.269 nan 8.290 nan 0.000 0.492 173 T N 0.197 114.757 114.554 0.011 0.000 2.952 173 T HA 0.565 4.915 4.350 0.000 0.000 0.305 173 T C -1.443 173.289 174.700 0.054 0.000 1.064 173 T CA -0.653 61.466 62.100 0.031 0.000 1.008 173 T CB 1.846 70.772 68.868 0.097 0.000 1.078 173 T HN 0.860 nan 8.240 nan 0.000 0.459 174 T N 1.934 116.536 114.554 0.080 0.000 2.812 174 T HA 0.543 4.893 4.350 0.000 0.000 0.282 174 T C -0.744 174.055 174.700 0.165 0.000 0.990 174 T CA -0.471 61.707 62.100 0.130 0.000 0.960 174 T CB 0.638 69.636 68.868 0.217 0.000 0.948 174 T HN 0.326 nan 8.240 nan 0.000 0.438 175 V N 7.381 127.362 119.914 0.112 0.000 2.322 175 V HA 0.288 4.409 4.120 0.000 0.000 0.258 175 V C 0.486 176.624 176.094 0.074 0.000 1.074 175 V CA -0.703 61.670 62.300 0.122 0.000 0.909 175 V CB -0.234 31.608 31.823 0.032 0.000 1.090 175 V HN 0.811 nan 8.190 nan 0.000 0.486 176 H N 3.487 122.584 119.070 0.046 0.000 2.502 176 H HA 0.619 5.175 4.556 0.000 0.000 0.327 176 H C 0.225 175.555 175.328 0.004 0.000 1.099 176 H CA -0.055 55.995 56.048 0.005 0.000 1.323 176 H CB 1.967 31.749 29.762 0.034 0.000 1.450 176 H HN 0.672 nan 8.280 nan 0.000 0.502 177 A N 3.685 126.489 122.820 -0.026 0.000 2.386 177 A HA 0.203 4.523 4.320 0.000 0.000 0.248 177 A C 0.410 178.103 177.584 0.182 0.000 1.082 177 A CA -0.342 51.725 52.037 0.050 0.000 0.789 177 A CB 0.015 18.986 19.000 -0.048 0.000 1.025 177 A HN 0.783 nan 8.150 nan 0.000 0.490 178 T N 1.797 116.413 114.554 0.104 0.000 2.937 178 T HA 0.403 4.753 4.350 0.000 0.000 0.316 178 T C 0.782 175.537 174.700 0.092 0.000 1.079 178 T CA 0.940 63.094 62.100 0.089 0.000 1.131 178 T CB 0.046 68.945 68.868 0.053 0.000 1.000 178 T HN 0.985 nan 8.240 nan 0.000 0.549 179 T N -1.291 113.306 114.554 0.071 0.000 2.888 179 T HA 0.677 5.027 4.350 0.000 0.000 0.288 179 T C 1.460 176.180 174.700 0.034 0.000 1.063 179 T CA -0.495 61.639 62.100 0.057 0.000 1.010 179 T CB 1.391 70.284 68.868 0.041 0.000 1.214 179 T HN 0.433 nan 8.240 nan 0.000 0.533 180 A N 0.496 123.333 122.820 0.029 0.000 2.125 180 A HA 0.020 4.340 4.320 0.000 0.000 0.219 180 A C 2.294 179.890 177.584 0.019 0.000 1.156 180 A CA 2.005 54.057 52.037 0.025 0.000 0.671 180 A CB -1.515 17.499 19.000 0.024 0.000 0.794 180 A HN 1.118 nan 8.150 nan 0.000 0.459 181 T N -2.098 112.463 114.554 0.011 0.000 3.113 181 T HA 0.076 4.426 4.350 0.000 0.000 0.256 181 T C 0.833 175.539 174.700 0.010 0.000 1.131 181 T CA 0.297 62.402 62.100 0.008 0.000 1.074 181 T CB -0.228 68.637 68.868 -0.004 0.000 0.944 181 T HN 0.602 nan 8.240 nan 0.000 0.516 182 Q N 0.712 120.520 119.800 0.013 0.000 2.237 182 Q HA 0.460 4.800 4.340 0.000 0.000 0.219 182 Q C -0.399 175.609 176.000 0.015 0.000 0.999 182 Q CA -0.850 54.962 55.803 0.014 0.000 0.959 182 Q CB 0.771 29.521 28.738 0.020 0.000 1.173 182 Q HN 0.162 nan 8.270 nan 0.000 0.527 183 K N 0.662 121.068 120.400 0.011 0.000 2.208 183 K HA 0.227 4.547 4.320 0.000 0.000 0.247 183 K C 0.863 177.469 176.600 0.010 0.000 0.953 183 K CA -0.239 56.053 56.287 0.008 0.000 0.837 183 K CB 1.576 34.074 32.500 -0.003 0.000 1.131 183 K HN 0.775 nan 8.250 nan 0.000 0.431 184 T N -2.552 112.007 114.554 0.009 0.000 2.857 184 T HA -0.002 4.348 4.350 0.000 0.000 0.266 184 T C 1.183 175.886 174.700 0.005 0.000 1.048 184 T CA 0.605 62.711 62.100 0.010 0.000 1.139 184 T CB -0.262 68.612 68.868 0.011 0.000 0.874 184 T HN 0.426 nan 8.240 nan 0.000 0.455 185 V N -1.716 118.198 119.914 -0.000 0.000 3.078 185 V HA 0.545 4.665 4.120 0.000 0.000 0.311 185 V C -1.522 174.565 176.094 -0.013 0.000 1.138 185 V CA -1.664 60.633 62.300 -0.006 0.000 1.007 185 V CB 1.586 33.405 31.823 -0.007 0.000 1.045 185 V HN -0.064 nan 8.190 nan 0.000 0.432 186 D N 2.407 122.796 120.400 -0.018 0.000 2.854 186 D HA 0.387 5.028 4.640 0.000 0.000 0.243 186 D C 0.509 176.782 176.300 -0.044 0.000 1.243 186 D CA 1.854 55.835 54.000 -0.032 0.000 0.883 186 D CB 0.293 41.070 40.800 -0.038 0.000 1.145 186 D HN 1.107 nan 8.370 nan 0.000 0.555 187 G N 2.077 110.847 108.800 -0.050 0.000 3.140 187 G HA2 0.692 4.652 3.960 0.000 0.000 0.271 187 G HA3 0.692 4.652 3.960 0.000 0.000 0.271 187 G C -2.760 172.078 174.900 -0.102 0.000 1.370 187 G CA -1.020 44.043 45.100 -0.061 0.000 1.014 187 G HN 0.233 nan 8.290 nan 0.000 0.541 188 P HA 0.424 nan 4.420 nan 0.000 0.285 188 P C -0.827 176.335 177.300 -0.230 0.000 1.259 188 P CA -0.331 62.623 63.100 -0.244 0.000 0.794 188 P CB 1.875 33.431 31.700 -0.239 0.000 0.940 189 S N 1.808 117.339 115.700 -0.282 0.000 2.605 189 S HA 0.144 4.614 4.470 0.000 0.000 0.142 189 S C 1.059 175.651 174.600 -0.014 0.000 1.452 189 S CA -0.508 57.632 58.200 -0.099 0.000 1.240 189 S CB -0.640 62.559 63.200 -0.003 0.000 1.538 189 S HN 0.371 nan 8.310 nan 0.000 0.394 190 H N 2.139 121.293 119.070 0.139 0.000 2.362 190 H HA -0.132 4.425 4.556 0.000 0.000 0.294 190 H C 1.301 176.762 175.328 0.221 0.000 1.113 190 H CA 1.733 57.903 56.048 0.203 0.000 1.253 190 H CB 0.095 29.930 29.762 0.122 0.000 1.363 190 H HN 0.549 nan 8.280 nan 0.000 0.494 191 K N 0.168 120.710 120.400 0.238 0.000 2.400 191 K HA 0.003 4.324 4.320 0.000 0.000 0.194 191 K C 0.059 176.698 176.600 0.064 0.000 1.033 191 K CA 0.450 56.808 56.287 0.118 0.000 1.021 191 K CB 0.645 33.192 32.500 0.078 0.000 0.808 191 K HN 0.066 nan 8.250 nan 0.000 0.505 192 D N -0.787 119.689 120.400 0.126 0.000 2.381 192 D HA 0.048 4.688 4.640 0.000 0.000 0.245 192 D C 0.064 176.497 176.300 0.222 0.000 1.297 192 D CA -0.555 53.503 54.000 0.096 0.000 0.931 192 D CB 0.137 40.965 40.800 0.046 0.000 1.334 192 D HN -0.134 nan 8.370 nan 0.000 0.535 193 W N 2.669 123.953 121.300 -0.027 0.000 2.317 193 W HA -0.109 4.551 4.660 -0.000 0.000 0.318 193 W C 2.074 178.575 176.519 -0.029 0.000 1.227 193 W CA 0.760 58.085 57.345 -0.034 0.000 1.269 193 W CB -0.668 28.779 29.460 -0.022 0.000 1.155 193 W HN 0.430 nan 8.180 nan 0.000 0.484 194 R N -0.673 119.964 120.500 0.229 0.000 2.096 194 R HA -0.135 4.205 4.340 0.000 0.000 0.240 194 R C 2.394 178.743 176.300 0.080 0.000 1.139 194 R CA 1.653 57.828 56.100 0.126 0.000 0.952 194 R CB -1.495 28.857 30.300 0.086 0.000 0.854 194 R HN 0.281 nan 8.270 nan 0.000 0.436 195 G N 0.129 108.970 108.800 0.068 0.000 2.527 195 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 195 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 195 G C 1.311 176.229 174.900 0.029 0.000 1.117 195 G CA 0.806 45.930 45.100 0.040 0.000 0.759 195 G HN 0.479 nan 8.290 nan 0.000 0.556 196 G N -0.015 108.802 108.800 0.028 0.000 2.683 196 G HA2 0.044 4.004 3.960 0.000 0.000 0.213 196 G HA3 0.044 4.004 3.960 0.000 0.000 0.213 196 G C 0.981 175.875 174.900 -0.011 0.000 1.142 196 G CA -0.497 44.598 45.100 -0.008 0.000 0.793 196 G HN 0.192 nan 8.290 nan 0.000 0.534 197 R N 0.893 121.396 120.500 0.005 0.000 2.734 197 R HA 0.158 4.499 4.340 0.000 0.000 0.266 197 R C 0.926 177.231 176.300 0.008 0.000 1.044 197 R CA -0.270 55.832 56.100 0.004 0.000 1.128 197 R CB -0.375 29.937 30.300 0.020 0.000 1.010 197 R HN 0.096 nan 8.270 nan 0.000 0.461 198 G N 0.902 109.704 108.800 0.003 0.000 2.138 198 G HA2 0.095 4.055 3.960 0.000 0.000 0.256 198 G HA3 0.095 4.055 3.960 0.000 0.000 0.256 198 G C 1.131 176.040 174.900 0.015 0.000 1.141 198 G CA 0.346 45.450 45.100 0.006 0.000 0.967 198 G HN 0.698 nan 8.290 nan 0.000 0.435 199 A N 2.880 125.711 122.820 0.018 0.000 1.908 199 A HA -0.099 4.221 4.320 0.000 0.000 0.218 199 A C 2.733 180.332 177.584 0.025 0.000 1.181 199 A CA 2.390 54.443 52.037 0.026 0.000 0.627 199 A CB -0.532 18.484 19.000 0.027 0.000 0.818 199 A HN 1.393 nan 8.150 nan 0.000 0.445 200 S N -0.790 114.922 115.700 0.019 0.000 2.481 200 S HA -0.119 4.351 4.470 0.000 0.000 0.231 200 S C 1.635 176.243 174.600 0.013 0.000 0.996 200 S CA 1.170 59.379 58.200 0.015 0.000 0.942 200 S CB -0.301 62.905 63.200 0.011 0.000 0.768 200 S HN 0.704 nan 8.310 nan 0.000 0.520 201 Q N 0.775 120.583 119.800 0.013 0.000 2.396 201 Q HA 0.312 4.652 4.340 0.000 0.000 0.209 201 Q C 0.058 176.066 176.000 0.014 0.000 0.906 201 Q CA 0.219 56.028 55.803 0.010 0.000 0.927 201 Q CB 0.210 28.952 28.738 0.007 0.000 1.069 201 Q HN 0.605 nan 8.270 nan 0.000 0.523 202 N N 0.359 119.072 118.700 0.022 0.000 2.469 202 N HA 0.444 5.184 4.740 0.000 0.000 0.286 202 N C -1.054 174.481 175.510 0.042 0.000 1.275 202 N CA -0.629 52.439 53.050 0.030 0.000 0.790 202 N CB 1.970 40.480 38.487 0.039 0.000 1.446 202 N HN -0.071 nan 8.380 nan 0.000 0.501 203 I N 1.785 122.384 120.570 0.049 0.000 2.328 203 I HA 0.347 4.517 4.170 0.000 0.000 0.287 203 I C -0.301 175.897 176.117 0.135 0.000 1.012 203 I CA -0.395 60.949 61.300 0.072 0.000 1.195 203 I CB 0.796 38.797 38.000 0.003 0.000 1.350 203 I HN 0.248 nan 8.210 nan 0.000 0.464 204 I N 8.723 129.389 120.570 0.161 0.000 2.330 204 I HA 0.313 4.483 4.170 0.000 0.000 0.286 204 I C -2.324 173.891 176.117 0.163 0.000 1.025 204 I CA -2.087 59.299 61.300 0.144 0.000 1.197 204 I CB 1.111 39.163 38.000 0.087 0.000 1.358 204 I HN 0.196 nan 8.210 nan 0.000 0.467 205 P HA 0.082 nan 4.420 nan 0.000 0.267 205 P C -0.425 176.829 177.300 -0.077 0.000 1.209 205 P CA 0.321 63.397 63.100 -0.040 0.000 0.763 205 P CB 0.843 32.529 31.700 -0.023 0.000 0.816 206 S N 1.886 117.498 115.700 -0.147 0.000 2.632 206 S HA 0.622 5.092 4.470 0.000 0.000 0.289 206 S C -0.381 174.139 174.600 -0.135 0.000 1.115 206 S CA -0.448 57.691 58.200 -0.103 0.000 0.889 206 S CB 1.048 64.206 63.200 -0.070 0.000 1.116 206 S HN 0.244 nan 8.310 nan 0.000 0.486 207 S N 0.717 116.357 115.700 -0.101 0.000 2.693 207 S HA 0.806 5.276 4.470 0.000 0.000 0.276 207 S C -0.558 173.990 174.600 -0.087 0.000 1.192 207 S CA -0.355 57.788 58.200 -0.097 0.000 0.994 207 S CB 1.584 64.737 63.200 -0.078 0.000 1.012 207 S HN 0.716 nan 8.310 nan 0.000 0.550 208 T N -0.369 114.141 114.554 -0.074 0.000 2.942 208 T HA 0.524 4.874 4.350 0.000 0.000 0.327 208 T C 0.695 175.367 174.700 -0.047 0.000 1.360 208 T CA -0.101 61.962 62.100 -0.061 0.000 1.055 208 T CB 1.104 69.943 68.868 -0.050 0.000 1.261 208 T HN 0.605 nan 8.240 nan 0.000 0.485 209 G N 1.203 109.980 108.800 -0.039 0.000 2.656 209 G HA2 0.363 4.323 3.960 0.000 0.000 0.211 209 G HA3 0.363 4.323 3.960 0.000 0.000 0.211 209 G C 1.703 176.588 174.900 -0.025 0.000 1.137 209 G CA 0.988 46.070 45.100 -0.030 0.000 0.802 209 G HN 1.071 nan 8.290 nan 0.000 0.527 210 A N 1.865 124.670 122.820 -0.024 0.000 1.861 210 A HA -0.218 4.102 4.320 0.000 0.000 0.248 210 A C 2.805 180.376 177.584 -0.021 0.000 2.075 210 A CA 3.667 55.691 52.037 -0.022 0.000 0.818 210 A CB -1.414 17.573 19.000 -0.022 0.000 0.844 210 A HN 1.230 nan 8.150 nan 0.000 0.498 211 A N -1.130 121.678 122.820 -0.021 0.000 1.869 211 A HA -0.278 4.042 4.320 0.000 0.000 0.218 211 A C 2.097 179.673 177.584 -0.013 0.000 1.203 211 A CA 2.596 54.623 52.037 -0.016 0.000 0.638 211 A CB -0.653 18.339 19.000 -0.014 0.000 0.831 211 A HN 0.643 nan 8.150 nan 0.000 0.450 212 K N -0.506 119.885 120.400 -0.015 0.000 2.280 212 K HA 0.053 4.373 4.320 0.000 0.000 0.202 212 K C 2.037 178.628 176.600 -0.014 0.000 1.047 212 K CA 0.929 57.208 56.287 -0.014 0.000 0.942 212 K CB -0.244 32.246 32.500 -0.016 0.000 0.739 212 K HN 0.492 nan 8.250 nan 0.000 0.457 213 A N 0.433 123.244 122.820 -0.015 0.000 2.016 213 A HA -0.044 4.277 4.320 0.000 0.000 0.217 213 A C 2.161 179.737 177.584 -0.014 0.000 1.162 213 A CA 0.796 52.824 52.037 -0.015 0.000 0.662 213 A CB -0.228 18.765 19.000 -0.011 0.000 0.812 213 A HN 0.067 nan 8.150 nan 0.000 0.450 214 V N -0.076 119.831 119.914 -0.012 0.000 2.626 214 V HA -0.144 3.976 4.120 0.000 0.000 0.252 214 V C 2.620 178.709 176.094 -0.008 0.000 1.067 214 V CA 1.701 63.995 62.300 -0.010 0.000 1.081 214 V CB -0.909 30.908 31.823 -0.010 0.000 0.686 214 V HN 0.613 nan 8.190 nan 0.000 0.468 215 G N -0.479 108.316 108.800 -0.009 0.000 2.471 215 G HA2 -0.164 3.796 3.960 0.000 0.000 0.219 215 G HA3 -0.164 3.796 3.960 0.000 0.000 0.219 215 G C 1.631 176.524 174.900 -0.012 0.000 1.125 215 G CA 0.421 45.517 45.100 -0.007 0.000 0.775 215 G HN 0.492 nan 8.290 nan 0.000 0.548 216 K N 0.004 120.392 120.400 -0.020 0.000 2.128 216 K HA 0.098 4.418 4.320 0.000 0.000 0.202 216 K C 2.640 179.214 176.600 -0.042 0.000 1.050 216 K CA 0.977 57.245 56.287 -0.032 0.000 0.966 216 K CB -0.084 32.392 32.500 -0.042 0.000 0.759 216 K HN 0.269 nan 8.250 nan 0.000 0.454 217 V N -0.224 119.669 119.914 -0.035 0.000 2.591 217 V HA 0.037 4.157 4.120 0.000 0.000 0.249 217 V C 0.887 176.982 176.094 0.001 0.000 1.053 217 V CA 1.060 63.343 62.300 -0.029 0.000 1.068 217 V CB -0.263 31.556 31.823 -0.006 0.000 0.689 217 V HN 0.101 nan 8.190 nan 0.000 0.462 218 L N 1.803 123.027 121.223 0.002 0.000 2.581 218 L HA 0.425 4.765 4.340 0.000 0.000 0.241 218 L C -1.483 175.389 176.870 0.004 0.000 1.265 218 L CA -1.543 53.302 54.840 0.008 0.000 0.954 218 L CB 1.402 43.465 42.059 0.007 0.000 1.269 218 L HN 0.094 nan 8.230 nan 0.000 0.475 219 P HA -0.274 nan 4.420 nan 0.000 0.218 219 P C 1.169 178.471 177.300 0.004 0.000 1.152 219 P CA 1.514 64.615 63.100 0.001 0.000 0.857 219 P CB 0.160 31.861 31.700 0.003 0.000 0.787 220 E N 0.225 120.429 120.200 0.006 0.000 2.267 220 E HA -0.157 4.193 4.350 0.000 0.000 0.197 220 E C 1.792 178.397 176.600 0.008 0.000 0.998 220 E CA 0.983 57.387 56.400 0.007 0.000 0.830 220 E CB -1.058 28.646 29.700 0.006 0.000 0.751 220 E HN 0.356 nan 8.360 nan 0.000 0.491 221 L N 1.036 122.264 121.223 0.008 0.000 2.607 221 L HA 0.132 4.472 4.340 0.000 0.000 0.228 221 L C 1.013 177.888 176.870 0.007 0.000 1.123 221 L CA -0.435 54.411 54.840 0.010 0.000 0.890 221 L CB -0.193 41.873 42.059 0.011 0.000 1.103 221 L HN 0.004 nan 8.230 nan 0.000 0.468 222 N N 1.350 120.052 118.700 0.004 0.000 2.292 222 N HA -0.091 4.649 4.740 0.000 0.000 0.258 222 N C 1.242 176.754 175.510 0.003 0.000 1.261 222 N CA 1.490 54.541 53.050 0.001 0.000 0.845 222 N CB 0.874 39.361 38.487 -0.000 0.000 1.064 222 N HN 0.369 nan 8.380 nan 0.000 0.471 223 G N 3.077 111.878 108.800 0.002 0.000 2.175 223 G HA2 -0.322 3.638 3.960 0.000 0.000 0.265 223 G HA3 -0.322 3.638 3.960 0.000 0.000 0.265 223 G C 0.954 175.858 174.900 0.008 0.000 0.979 223 G CA 0.862 45.963 45.100 0.003 0.000 0.663 223 G HN 0.694 nan 8.290 nan 0.000 0.533 224 K N -1.061 119.345 120.400 0.011 0.000 2.354 224 K HA 0.479 4.799 4.320 0.000 0.000 0.194 224 K C 0.645 177.259 176.600 0.022 0.000 1.038 224 K CA 0.215 56.513 56.287 0.018 0.000 1.052 224 K CB 0.343 32.856 32.500 0.022 0.000 0.861 224 K HN 0.395 nan 8.250 nan 0.000 0.535 225 L N -0.634 120.598 121.223 0.015 0.000 2.388 225 L HA 0.449 4.789 4.340 0.000 0.000 0.264 225 L C -0.442 176.431 176.870 0.005 0.000 0.998 225 L CA -0.708 54.141 54.840 0.014 0.000 0.817 225 L CB 2.455 44.521 42.059 0.011 0.000 1.338 225 L HN -0.237 nan 8.230 nan 0.000 0.414 226 T N 0.145 114.701 114.554 0.004 0.000 2.786 226 T HA 0.805 5.155 4.350 0.000 0.000 0.316 226 T C -1.020 173.674 174.700 -0.010 0.000 1.503 226 T CA 0.035 62.132 62.100 -0.006 0.000 1.019 226 T CB 2.001 70.865 68.868 -0.008 0.000 1.415 226 T HN 0.950 nan 8.240 nan 0.000 0.496 227 G N 1.158 109.944 108.800 -0.024 0.000 2.554 227 G HA2 0.639 4.599 3.960 0.000 0.000 0.306 227 G HA3 0.639 4.599 3.960 0.000 0.000 0.306 227 G C -1.570 173.292 174.900 -0.063 0.000 1.320 227 G CA -0.313 44.767 45.100 -0.034 0.000 0.800 227 G HN 0.938 nan 8.290 nan 0.000 0.481 228 M N -1.402 118.143 119.600 -0.093 0.000 3.053 228 M HA 0.969 5.449 4.480 0.000 0.000 0.281 228 M C -0.351 175.847 176.300 -0.169 0.000 1.304 228 M CA -0.935 54.274 55.300 -0.152 0.000 0.767 228 M CB 1.194 33.656 32.600 -0.229 0.000 1.730 228 M HN 1.685 nan 8.290 nan 0.000 0.437 229 A N -0.255 122.417 122.820 -0.246 0.000 2.527 229 A HA 0.926 5.246 4.320 0.000 0.000 0.293 229 A C -1.996 175.394 177.584 -0.324 0.000 1.117 229 A CA -0.536 51.399 52.037 -0.170 0.000 0.723 229 A CB 1.336 20.304 19.000 -0.054 0.000 1.313 229 A HN 0.663 nan 8.150 nan 0.000 0.411 230 F N 1.148 121.120 119.950 0.036 0.000 2.553 230 F HA 0.454 4.981 4.527 0.000 0.000 0.335 230 F C 0.330 176.158 175.800 0.047 0.000 1.148 230 F CA -0.517 57.500 58.000 0.028 0.000 0.963 230 F CB 1.825 40.835 39.000 0.016 0.000 1.217 230 F HN 0.416 nan 8.300 nan 0.000 0.441 231 R N 3.194 123.822 120.500 0.214 0.000 2.234 231 R HA 0.548 4.888 4.340 0.000 0.000 0.324 231 R C -0.572 175.810 176.300 0.136 0.000 1.054 231 R CA -0.386 55.807 56.100 0.155 0.000 0.912 231 R CB 1.175 31.533 30.300 0.095 0.000 1.030 231 R HN 0.483 nan 8.270 nan 0.000 0.455 232 V N 0.816 120.799 119.914 0.114 0.000 2.881 232 V HA 0.564 4.684 4.120 0.000 0.000 0.316 232 V C -2.192 173.936 176.094 0.057 0.000 1.070 232 V CA -2.635 59.710 62.300 0.074 0.000 0.976 232 V CB 1.894 33.751 31.823 0.057 0.000 1.038 232 V HN 0.518 nan 8.190 nan 0.000 0.446 233 P HA 0.215 nan 4.420 nan 0.000 0.241 233 P C -0.106 177.207 177.300 0.023 0.000 1.760 233 P CA 0.441 63.559 63.100 0.029 0.000 1.081 233 P CB -0.842 30.870 31.700 0.021 0.000 1.975 234 T N -1.431 113.138 114.554 0.026 0.000 2.909 234 T HA 0.504 4.854 4.350 0.000 0.000 0.299 234 T C -2.381 172.324 174.700 0.010 0.000 1.073 234 T CA -2.231 59.877 62.100 0.014 0.000 0.999 234 T CB 2.189 71.067 68.868 0.017 0.000 1.098 234 T HN -0.204 nan 8.240 nan 0.000 0.477 235 P HA 0.162 nan 4.420 nan 0.000 0.222 235 P C 0.064 177.352 177.300 -0.020 0.000 1.153 235 P CA 0.694 63.786 63.100 -0.014 0.000 0.798 235 P CB 0.074 31.754 31.700 -0.034 0.000 0.796 236 N N -2.133 116.548 118.700 -0.032 0.000 2.935 236 N HA 0.341 5.082 4.740 0.000 0.000 0.248 236 N C -2.048 173.437 175.510 -0.041 0.000 1.276 236 N CA -0.403 52.624 53.050 -0.037 0.000 0.906 236 N CB 1.155 39.613 38.487 -0.048 0.000 1.564 236 N HN -0.282 nan 8.380 nan 0.000 0.500 237 V N 0.446 120.312 119.914 -0.079 0.000 3.222 237 V HA -0.106 4.014 4.120 0.000 0.000 0.463 237 V C -0.454 175.536 176.094 -0.174 0.000 0.682 237 V CA 0.156 62.406 62.300 -0.082 0.000 2.001 237 V CB -1.701 30.153 31.823 0.052 0.000 2.466 237 V HN 0.736 nan 8.190 nan 0.000 0.496 238 S N 2.567 117.951 115.700 -0.526 0.000 2.786 238 S HA 0.947 5.417 4.470 0.000 0.000 0.307 238 S C -0.232 174.055 174.600 -0.521 0.000 1.121 238 S CA -0.288 57.514 58.200 -0.662 0.000 0.975 238 S CB 2.544 64.992 63.200 -1.254 0.000 1.220 238 S HN 1.818 nan 8.310 nan 0.000 0.550 239 V N 1.301 121.011 119.914 -0.341 0.000 2.891 239 V HA 0.664 4.784 4.120 0.000 0.000 0.304 239 V C -1.293 174.760 176.094 -0.070 0.000 1.171 239 V CA -0.715 61.390 62.300 -0.325 0.000 0.943 239 V CB 1.827 33.046 31.823 -1.006 0.000 1.037 239 V HN 0.864 nan 8.190 nan 0.000 0.427 240 V N 2.737 122.639 119.914 -0.020 0.000 2.472 240 V HA 0.758 4.878 4.120 0.000 0.000 0.290 240 V C -0.586 175.441 176.094 -0.113 0.000 1.037 240 V CA -0.154 62.133 62.300 -0.022 0.000 0.908 240 V CB 1.718 33.527 31.823 -0.024 0.000 0.985 240 V HN 0.955 nan 8.190 nan 0.000 0.454 241 D N 4.592 124.949 120.400 -0.072 0.000 2.472 241 D HA 0.349 4.989 4.640 0.000 0.000 0.234 241 D C -0.997 175.277 176.300 -0.045 0.000 1.088 241 D CA -0.292 53.660 54.000 -0.079 0.000 0.882 241 D CB 1.394 42.160 40.800 -0.056 0.000 1.037 241 D HN 0.698 nan 8.370 nan 0.000 0.520 242 L N 3.590 124.787 121.223 -0.043 0.000 2.265 242 L HA 0.484 4.824 4.340 0.000 0.000 0.289 242 L C -0.632 176.211 176.870 -0.044 0.000 1.033 242 L CA -0.107 54.719 54.840 -0.023 0.000 0.814 242 L CB 1.533 43.593 42.059 0.003 0.000 1.203 242 L HN 0.147 nan 8.230 nan 0.000 0.423 243 T N 5.686 120.206 114.554 -0.057 0.000 2.753 243 T HA 0.621 4.971 4.350 0.000 0.000 0.297 243 T C -0.335 174.332 174.700 -0.055 0.000 0.981 243 T CA -0.381 61.639 62.100 -0.135 0.000 0.956 243 T CB 0.721 69.501 68.868 -0.148 0.000 0.936 243 T HN 0.502 nan 8.240 nan 0.000 0.463 244 V N 1.909 121.788 119.914 -0.059 0.000 3.001 244 V HA 0.711 4.831 4.120 0.000 0.000 0.314 244 V C -0.563 175.649 176.094 0.197 0.000 1.099 244 V CA -1.608 60.739 62.300 0.078 0.000 0.989 244 V CB 2.075 33.943 31.823 0.075 0.000 1.040 244 V HN 0.692 nan 8.190 nan 0.000 0.434 245 R N 2.116 122.767 120.500 0.251 0.000 2.343 245 R HA 0.738 5.078 4.340 0.000 0.000 0.320 245 R C -1.195 175.199 176.300 0.156 0.000 0.956 245 R CA -0.563 55.700 56.100 0.273 0.000 0.836 245 R CB 1.692 32.105 30.300 0.189 0.000 1.151 245 R HN 0.664 nan 8.270 nan 0.000 0.450 246 L N 1.634 122.938 121.223 0.134 0.000 2.360 246 L HA 0.295 4.635 4.340 0.000 0.000 0.271 246 L C 1.606 178.536 176.870 0.100 0.000 1.057 246 L CA -0.477 54.433 54.840 0.116 0.000 0.803 246 L CB 1.355 43.469 42.059 0.092 0.000 1.207 246 L HN 0.698 nan 8.230 nan 0.000 0.445 247 E N 1.423 121.688 120.200 0.108 0.000 2.021 247 E HA -0.035 4.315 4.350 0.000 0.000 0.189 247 E C 0.089 176.742 176.600 0.089 0.000 0.980 247 E CA 0.905 57.355 56.400 0.084 0.000 0.803 247 E CB 0.383 30.128 29.700 0.075 0.000 0.766 247 E HN 0.461 nan 8.360 nan 0.000 0.449 248 K N 0.748 121.226 120.400 0.130 0.000 2.234 248 K HA 0.315 4.635 4.320 0.000 0.000 0.282 248 K C -0.602 176.070 176.600 0.120 0.000 1.039 248 K CA -0.423 55.944 56.287 0.134 0.000 0.928 248 K CB 1.648 34.255 32.500 0.177 0.000 1.039 248 K HN 0.113 nan 8.250 nan 0.000 0.470 249 A N 2.122 124.984 122.820 0.069 0.000 2.498 249 A HA 0.483 4.803 4.320 0.000 0.000 0.239 249 A C -0.324 177.246 177.584 -0.024 0.000 1.068 249 A CA 0.011 52.059 52.037 0.019 0.000 0.766 249 A CB 0.184 19.197 19.000 0.022 0.000 1.003 249 A HN 0.725 nan 8.150 nan 0.000 0.497 250 A N 2.121 124.853 122.820 -0.146 0.000 2.456 250 A HA 0.637 4.957 4.320 0.000 0.000 0.288 250 A C 0.096 177.558 177.584 -0.204 0.000 1.042 250 A CA 0.068 51.935 52.037 -0.284 0.000 0.738 250 A CB 0.362 18.772 19.000 -0.983 0.000 1.266 250 A HN 1.814 nan 8.150 nan 0.000 0.407 251 T N -0.090 114.408 114.554 -0.093 0.000 2.856 251 T HA 0.203 4.553 4.350 0.000 0.000 0.306 251 T C 0.932 175.635 174.700 0.005 0.000 1.062 251 T CA 0.367 62.461 62.100 -0.010 0.000 1.083 251 T CB 0.222 69.104 68.868 0.024 0.000 0.984 251 T HN 0.737 nan 8.240 nan 0.000 0.542 252 Y N 1.012 121.288 120.300 -0.039 0.000 2.274 252 Y HA -0.064 4.486 4.550 0.000 0.000 0.290 252 Y C 2.431 178.353 175.900 0.037 0.000 1.145 252 Y CA 1.703 59.802 58.100 -0.001 0.000 1.203 252 Y CB -0.253 38.227 38.460 0.032 0.000 0.984 252 Y HN 0.700 nan 8.280 nan 0.000 0.533 253 E N 0.065 120.312 120.200 0.079 0.000 2.150 253 E HA -0.199 4.151 4.350 0.000 0.000 0.193 253 E C 2.001 178.581 176.600 -0.033 0.000 0.985 253 E CA 1.203 57.619 56.400 0.027 0.000 0.814 253 E CB -0.202 29.536 29.700 0.064 0.000 0.752 253 E HN 0.683 nan 8.360 nan 0.000 0.466 254 Q N -0.155 119.623 119.800 -0.036 0.000 2.172 254 Q HA 0.005 4.345 4.340 0.000 0.000 0.200 254 Q C 2.298 178.303 176.000 0.010 0.000 0.964 254 Q CA 0.661 56.465 55.803 0.002 0.000 0.855 254 Q CB 0.072 28.823 28.738 0.023 0.000 0.918 254 Q HN 0.292 nan 8.270 nan 0.000 0.444 255 I N 0.651 121.125 120.570 -0.160 0.000 2.286 255 I HA -0.245 3.925 4.170 0.000 0.000 0.245 255 I C 2.047 178.006 176.117 -0.264 0.000 1.104 255 I CA 1.091 62.288 61.300 -0.171 0.000 1.397 255 I CB -0.110 37.712 38.000 -0.296 0.000 1.072 255 I HN 0.065 nan 8.210 nan 0.000 0.417 256 K N 1.012 121.220 120.400 -0.320 0.000 2.103 256 K HA -0.153 4.167 4.320 0.000 0.000 0.207 256 K C 2.218 178.664 176.600 -0.257 0.000 1.048 256 K CA 1.582 57.755 56.287 -0.190 0.000 0.930 256 K CB -0.280 32.238 32.500 0.031 0.000 0.716 256 K HN 0.319 nan 8.250 nan 0.000 0.444 257 A N 1.230 123.940 122.820 -0.183 0.000 1.969 257 A HA -0.035 4.285 4.320 0.000 0.000 0.218 257 A C 2.312 179.782 177.584 -0.190 0.000 1.169 257 A CA 1.595 53.520 52.037 -0.187 0.000 0.635 257 A CB -0.513 18.433 19.000 -0.089 0.000 0.810 257 A HN 0.321 nan 8.150 nan 0.000 0.445 258 A N -0.543 122.203 122.820 -0.123 0.000 1.898 258 A HA 0.063 4.383 4.320 0.000 0.000 0.216 258 A C 2.211 179.674 177.584 -0.202 0.000 1.181 258 A CA 1.648 53.614 52.037 -0.119 0.000 0.620 258 A CB -0.814 18.181 19.000 -0.007 0.000 0.819 258 A HN 0.328 nan 8.150 nan 0.000 0.442 259 V N 0.404 120.138 119.914 -0.300 0.000 2.270 259 V HA -0.249 3.871 4.120 0.000 0.000 0.245 259 V C 2.536 178.456 176.094 -0.290 0.000 1.043 259 V CA 2.284 64.376 62.300 -0.346 0.000 1.014 259 V CB -0.650 30.744 31.823 -0.715 0.000 0.645 259 V HN 0.659 nan 8.190 nan 0.000 0.447 260 K N 0.225 120.321 120.400 -0.506 0.000 2.103 260 K HA -0.216 4.104 4.320 0.000 0.000 0.207 260 K C 2.119 178.534 176.600 -0.308 0.000 1.048 260 K CA 1.656 57.553 56.287 -0.650 0.000 0.930 260 K CB -0.265 31.544 32.500 -1.153 0.000 0.716 260 K HN 0.448 nan 8.250 nan 0.000 0.444 261 A N 0.904 123.574 122.820 -0.249 0.000 1.898 261 A HA -0.041 4.279 4.320 0.000 0.000 0.216 261 A C 2.303 179.815 177.584 -0.119 0.000 1.181 261 A CA 1.636 53.578 52.037 -0.159 0.000 0.620 261 A CB -0.656 18.260 19.000 -0.141 0.000 0.819 261 A HN 0.454 nan 8.150 nan 0.000 0.442 262 A N -0.085 122.660 122.820 -0.124 0.000 1.902 262 A HA 0.167 4.487 4.320 0.000 0.000 0.217 262 A C 2.446 179.993 177.584 -0.062 0.000 1.181 262 A CA 1.995 53.978 52.037 -0.091 0.000 0.623 262 A CB -0.916 18.027 19.000 -0.096 0.000 0.818 262 A HN 1.051 nan 8.150 nan 0.000 0.443 263 A N -0.699 122.090 122.820 -0.050 0.000 2.015 263 A HA -0.072 4.249 4.320 0.000 0.000 0.219 263 A C 1.767 179.348 177.584 -0.004 0.000 1.163 263 A CA 1.522 53.559 52.037 0.000 0.000 0.646 263 A CB -0.295 18.747 19.000 0.070 0.000 0.806 263 A HN 0.603 nan 8.150 nan 0.000 0.448 264 E N -1.426 118.755 120.200 -0.032 0.000 2.474 264 E HA 0.245 4.595 4.350 0.000 0.000 0.195 264 E C 1.161 177.743 176.600 -0.031 0.000 1.039 264 E CA 0.214 56.599 56.400 -0.026 0.000 0.881 264 E CB 0.409 30.086 29.700 -0.039 0.000 0.970 264 E HN 0.583 nan 8.360 nan 0.000 0.486 265 G N 0.565 109.342 108.800 -0.038 0.000 3.009 265 G HA2 -0.094 3.866 3.960 0.000 0.000 0.193 265 G HA3 -0.094 3.866 3.960 0.000 0.000 0.193 265 G C 0.773 175.650 174.900 -0.038 0.000 1.636 265 G CA 0.068 45.145 45.100 -0.038 0.000 0.832 265 G HN 0.164 nan 8.290 nan 0.000 0.795 266 E N -0.047 120.127 120.200 -0.045 0.000 2.171 266 E HA -0.113 4.238 4.350 0.000 0.000 0.197 266 E C 1.518 178.087 176.600 -0.052 0.000 0.997 266 E CA 1.117 57.490 56.400 -0.045 0.000 0.810 266 E CB -0.168 29.503 29.700 -0.049 0.000 0.738 266 E HN 0.424 nan 8.360 nan 0.000 0.467 267 M N 0.884 120.452 119.600 -0.053 0.000 2.576 267 M HA 0.170 4.650 4.480 0.000 0.000 0.322 267 M C 0.008 176.283 176.300 -0.043 0.000 1.184 267 M CA -0.340 54.925 55.300 -0.058 0.000 0.967 267 M CB 0.748 33.314 32.600 -0.058 0.000 1.372 267 M HN -0.135 nan 8.290 nan 0.000 0.509 268 K N 0.702 121.082 120.400 -0.033 0.000 2.489 268 K HA 0.146 4.466 4.320 0.000 0.000 0.278 268 K C 1.161 177.747 176.600 -0.023 0.000 1.000 268 K CA 1.505 57.782 56.287 -0.017 0.000 1.012 268 K CB 0.324 32.815 32.500 -0.014 0.000 0.903 268 K HN 0.458 nan 8.250 nan 0.000 0.485 269 G N 1.863 110.659 108.800 -0.006 0.000 2.268 269 G HA2 -0.280 3.680 3.960 0.000 0.000 0.240 269 G HA3 -0.280 3.680 3.960 0.000 0.000 0.240 269 G C 0.619 175.504 174.900 -0.025 0.000 1.010 269 G CA 0.267 45.359 45.100 -0.014 0.000 0.618 269 G HN 0.474 nan 8.290 nan 0.000 0.516 270 V N -0.002 119.887 119.914 -0.041 0.000 2.599 270 V HA 0.510 4.630 4.120 0.000 0.000 0.237 270 V C 1.052 177.140 176.094 -0.010 0.000 1.081 270 V CA 1.349 63.616 62.300 -0.056 0.000 1.107 270 V CB 0.257 32.013 31.823 -0.112 0.000 0.808 270 V HN 0.359 nan 8.190 nan 0.000 0.486 271 L N 0.711 121.935 121.223 0.001 0.000 2.295 271 L HA 0.764 5.104 4.340 0.000 0.000 0.285 271 L C 0.212 177.133 176.870 0.086 0.000 1.035 271 L CA 0.291 55.156 54.840 0.042 0.000 0.806 271 L CB 0.835 42.906 42.059 0.020 0.000 1.214 271 L HN 0.163 nan 8.230 nan 0.000 0.426 272 G N 2.923 111.808 108.800 0.141 0.000 2.568 272 G HA2 0.520 4.480 3.960 0.000 0.000 0.313 272 G HA3 0.520 4.480 3.960 0.000 0.000 0.313 272 G C -2.199 172.882 174.900 0.301 0.000 1.227 272 G CA -0.380 44.835 45.100 0.193 0.000 0.979 272 G HN 0.584 nan 8.290 nan 0.000 0.486 273 Y N -0.481 119.923 120.300 0.173 0.000 2.441 273 Y HA 0.626 5.176 4.550 0.000 0.000 0.334 273 Y C -0.675 175.354 175.900 0.216 0.000 1.061 273 Y CA -0.645 57.591 58.100 0.226 0.000 1.032 273 Y CB 2.430 40.979 38.460 0.148 0.000 1.266 273 Y HN 0.784 nan 8.280 nan 0.000 0.441 274 T N 4.280 118.581 114.554 -0.421 0.000 2.900 274 T HA 0.379 4.729 4.350 0.000 0.000 0.303 274 T C -0.617 173.850 174.700 -0.387 0.000 1.142 274 T CA -0.447 61.510 62.100 -0.238 0.000 1.007 274 T CB 1.614 70.504 68.868 0.036 0.000 1.156 274 T HN 0.850 nan 8.240 nan 0.000 0.490 275 E N 1.444 121.546 120.200 -0.163 0.000 2.660 275 E HA 0.176 4.526 4.350 0.000 0.000 0.216 275 E C -0.810 175.786 176.600 -0.007 0.000 0.986 275 E CA -0.334 56.025 56.400 -0.068 0.000 1.037 275 E CB 0.653 30.378 29.700 0.042 0.000 1.041 275 E HN 0.515 nan 8.360 nan 0.000 0.480 276 D N 1.135 121.528 120.400 -0.011 0.000 2.348 276 D HA 0.073 4.713 4.640 0.000 0.000 0.249 276 D C -0.016 176.283 176.300 -0.001 0.000 1.110 276 D CA -0.083 53.911 54.000 -0.009 0.000 0.967 276 D CB 0.760 41.541 40.800 -0.032 0.000 1.139 276 D HN -0.121 nan 8.370 nan 0.000 0.466 277 D N 1.157 121.550 120.400 -0.012 0.000 2.801 277 D HA 0.065 4.705 4.640 0.000 0.000 0.232 277 D C 0.180 176.460 176.300 -0.033 0.000 1.128 277 D CA -0.031 53.966 54.000 -0.004 0.000 1.003 277 D CB -0.012 40.782 40.800 -0.008 0.000 1.110 277 D HN 0.123 nan 8.370 nan 0.000 0.477 278 V N -1.033 118.860 119.914 -0.036 0.000 3.083 278 V HA 0.576 4.697 4.120 0.000 0.000 0.306 278 V C 0.560 176.574 176.094 -0.133 0.000 1.077 278 V CA -0.613 61.601 62.300 -0.144 0.000 1.073 278 V CB 1.491 33.190 31.823 -0.206 0.000 1.081 278 V HN 0.076 nan 8.190 nan 0.000 0.474 279 V N -0.109 119.625 119.914 -0.300 0.000 3.156 279 V HA 0.639 4.759 4.120 0.000 0.000 0.311 279 V C 1.384 177.106 176.094 -0.620 0.000 1.208 279 V CA 0.051 62.177 62.300 -0.291 0.000 1.063 279 V CB 0.792 32.538 31.823 -0.129 0.000 1.098 279 V HN 1.254 nan 8.190 nan 0.000 0.452 280 S N 0.124 115.531 115.700 -0.488 0.000 2.383 280 S HA -0.227 4.243 4.470 0.000 0.000 0.229 280 S C 1.738 176.218 174.600 -0.200 0.000 1.030 280 S CA 2.156 60.133 58.200 -0.373 0.000 1.002 280 S CB -1.403 61.849 63.200 0.087 0.000 0.829 280 S HN 1.528 nan 8.310 nan 0.000 0.467 281 T N -0.512 113.933 114.554 -0.181 0.000 2.977 281 T HA -0.041 4.309 4.350 0.000 0.000 0.271 281 T C 1.080 175.635 174.700 -0.242 0.000 1.105 281 T CA 1.180 63.186 62.100 -0.156 0.000 1.116 281 T CB -0.575 68.218 68.868 -0.126 0.000 0.878 281 T HN 0.306 nan 8.240 nan 0.000 0.509 282 D N 0.494 120.642 120.400 -0.420 0.000 2.371 282 D HA 0.063 4.703 4.640 0.000 0.000 0.221 282 D C 0.416 176.191 176.300 -0.875 0.000 0.986 282 D CA 0.582 54.194 54.000 -0.646 0.000 0.899 282 D CB -0.159 40.144 40.800 -0.828 0.000 0.902 282 D HN 0.522 nan 8.370 nan 0.000 0.530 283 F N -0.210 119.596 119.950 -0.239 0.000 2.688 283 F HA 0.173 4.700 4.527 0.000 0.000 0.310 283 F C 0.662 176.431 175.800 -0.051 0.000 1.098 283 F CA -0.861 57.055 58.000 -0.141 0.000 1.228 283 F CB -0.181 38.727 39.000 -0.154 0.000 1.042 283 F HN -0.308 nan 8.300 nan 0.000 0.557 284 N N 1.152 119.873 118.700 0.034 0.000 2.400 284 N HA 0.385 5.125 4.740 0.000 0.000 0.267 284 N C 0.909 176.489 175.510 0.117 0.000 1.208 284 N CA 1.214 54.310 53.050 0.077 0.000 0.951 284 N CB 0.215 38.701 38.487 -0.002 0.000 1.227 284 N HN 0.460 nan 8.380 nan 0.000 0.488 285 G N 2.149 111.057 108.800 0.180 0.000 2.229 285 G HA2 -0.229 3.731 3.960 0.000 0.000 0.189 285 G HA3 -0.229 3.731 3.960 0.000 0.000 0.189 285 G C -0.028 174.926 174.900 0.091 0.000 1.000 285 G CA -0.218 44.955 45.100 0.123 0.000 0.663 285 G HN 0.633 nan 8.290 nan 0.000 0.493 286 E N 1.138 121.422 120.200 0.139 0.000 2.415 286 E HA 0.424 4.774 4.350 0.000 0.000 0.260 286 E C 1.393 178.070 176.600 0.129 0.000 1.016 286 E CA 0.586 57.085 56.400 0.166 0.000 0.924 286 E CB 1.096 30.975 29.700 0.298 0.000 0.961 286 E HN 0.195 nan 8.360 nan 0.000 0.459 287 V N 4.006 123.976 119.914 0.094 0.000 2.649 287 V HA -0.089 4.032 4.120 0.000 0.000 0.248 287 V C 0.797 176.932 176.094 0.068 0.000 1.054 287 V CA 0.379 62.717 62.300 0.063 0.000 1.073 287 V CB 0.052 31.894 31.823 0.033 0.000 0.699 287 V HN 0.733 nan 8.190 nan 0.000 0.463 288 C N 2.109 121.462 119.300 0.088 0.000 2.648 288 C HA 0.156 4.616 4.460 0.000 0.000 0.419 288 C C 2.303 177.350 174.990 0.095 0.000 1.352 288 C CA 0.612 59.677 59.018 0.078 0.000 1.816 288 C CB 0.467 28.268 27.740 0.102 0.000 2.598 288 C HN 0.687 nan 8.230 nan 0.000 0.598 289 T N -0.478 114.113 114.554 0.062 0.000 3.055 289 T HA -0.000 4.350 4.350 0.000 0.000 0.265 289 T C 0.600 175.339 174.700 0.065 0.000 1.111 289 T CA 0.522 62.668 62.100 0.078 0.000 1.118 289 T CB 0.080 68.964 68.868 0.027 0.000 0.909 289 T HN 0.580 nan 8.240 nan 0.000 0.501 290 S N 0.471 116.206 115.700 0.057 0.000 2.750 290 S HA 0.530 5.000 4.470 0.000 0.000 0.276 290 S C -1.192 173.464 174.600 0.093 0.000 1.165 290 S CA -0.677 57.556 58.200 0.054 0.000 1.047 290 S CB 1.334 64.544 63.200 0.016 0.000 1.056 290 S HN 0.155 nan 8.310 nan 0.000 0.481 291 V N 6.039 126.002 119.914 0.082 0.000 2.293 291 V HA 0.413 4.533 4.120 0.000 0.000 0.275 291 V C -0.128 176.053 176.094 0.145 0.000 1.021 291 V CA -0.718 61.646 62.300 0.106 0.000 0.815 291 V CB 0.456 32.279 31.823 -0.000 0.000 1.025 291 V HN 0.866 nan 8.190 nan 0.000 0.448 292 F N 4.465 124.450 119.950 0.059 0.000 2.578 292 F HA 0.153 4.680 4.527 0.000 0.000 0.381 292 F C 0.678 176.482 175.800 0.006 0.000 1.069 292 F CA 0.229 58.257 58.000 0.046 0.000 1.231 292 F CB 0.482 39.556 39.000 0.123 0.000 1.086 292 F HN 0.509 nan 8.300 nan 0.000 0.564 293 D N 5.911 126.012 120.400 -0.498 0.000 2.467 293 D HA 0.292 4.932 4.640 0.000 0.000 0.220 293 D C 0.751 176.685 176.300 -0.609 0.000 1.103 293 D CA 0.214 54.032 54.000 -0.302 0.000 0.886 293 D CB 1.328 42.123 40.800 -0.009 0.000 1.025 293 D HN 0.717 nan 8.370 nan 0.000 0.514 294 A N 4.692 127.242 122.820 -0.450 0.000 1.883 294 A HA -0.190 4.130 4.320 0.000 0.000 0.217 294 A C 1.960 179.597 177.584 0.089 0.000 1.186 294 A CA 1.291 53.260 52.037 -0.114 0.000 0.624 294 A CB -0.163 18.893 19.000 0.095 0.000 0.822 294 A HN 0.549 nan 8.150 nan 0.000 0.444 295 K N -0.623 119.791 120.400 0.023 0.000 2.288 295 K HA 0.081 4.401 4.320 0.000 0.000 0.201 295 K C 2.039 178.629 176.600 -0.016 0.000 1.048 295 K CA 0.750 57.059 56.287 0.037 0.000 0.956 295 K CB -0.167 32.351 32.500 0.030 0.000 0.746 295 K HN 0.469 nan 8.250 nan 0.000 0.461 296 A N 1.270 124.062 122.820 -0.046 0.000 1.975 296 A HA 0.092 4.412 4.320 0.000 0.000 0.215 296 A C 1.330 178.841 177.584 -0.122 0.000 1.170 296 A CA 0.761 52.757 52.037 -0.068 0.000 0.656 296 A CB -0.395 18.573 19.000 -0.053 0.000 0.821 296 A HN 0.308 nan 8.150 nan 0.000 0.449 297 G N -0.835 107.889 108.800 -0.127 0.000 2.606 297 G HA2 0.446 4.406 3.960 0.000 0.000 0.252 297 G HA3 0.446 4.406 3.960 0.000 0.000 0.252 297 G C -0.609 174.093 174.900 -0.331 0.000 1.206 297 G CA 0.041 45.065 45.100 -0.127 0.000 0.861 297 G HN 0.608 nan 8.290 nan 0.000 0.561 298 I N -0.345 120.034 120.570 -0.318 0.000 2.752 298 I HA 0.668 4.838 4.170 0.000 0.000 0.295 298 I C -0.354 175.588 176.117 -0.291 0.000 1.219 298 I CA -0.738 60.327 61.300 -0.391 0.000 1.030 298 I CB 2.115 39.974 38.000 -0.236 0.000 1.259 298 I HN 0.731 nan 8.210 nan 0.000 0.423 299 A N 6.098 128.749 122.820 -0.281 0.000 2.318 299 A HA 0.565 4.885 4.320 0.000 0.000 0.324 299 A C -0.026 177.519 177.584 -0.066 0.000 1.170 299 A CA -0.523 51.446 52.037 -0.114 0.000 0.810 299 A CB 1.324 20.314 19.000 -0.016 0.000 1.198 299 A HN 0.928 nan 8.150 nan 0.000 0.484 300 L N 2.132 123.350 121.223 -0.008 0.000 2.127 300 L HA 0.206 4.546 4.340 0.000 0.000 0.203 300 L C 0.510 177.421 176.870 0.069 0.000 1.080 300 L CA 2.009 56.883 54.840 0.056 0.000 0.768 300 L CB -0.420 41.748 42.059 0.182 0.000 0.924 300 L HN 0.967 nan 8.230 nan 0.000 0.444 301 N N -4.128 114.627 118.700 0.092 0.000 3.106 301 N HA 0.165 4.905 4.740 0.000 0.000 0.253 301 N C -0.454 175.097 175.510 0.068 0.000 1.506 301 N CA -0.328 52.765 53.050 0.073 0.000 0.876 301 N CB -0.136 38.397 38.487 0.077 0.000 1.452 301 N HN -0.207 nan 8.380 nan 0.000 0.542 302 D N -0.964 119.462 120.400 0.043 0.000 2.392 302 D HA -0.020 4.620 4.640 0.000 0.000 0.228 302 D C -0.215 176.094 176.300 0.015 0.000 1.003 302 D CA 1.065 55.074 54.000 0.015 0.000 0.917 302 D CB -0.470 40.333 40.800 0.004 0.000 0.890 302 D HN 0.504 nan 8.370 nan 0.000 0.532 303 N N -0.963 117.779 118.700 0.070 0.000 2.143 303 N HA 0.093 4.833 4.740 0.000 0.000 0.229 303 N C -0.956 174.687 175.510 0.222 0.000 1.294 303 N CA -0.230 52.878 53.050 0.096 0.000 0.883 303 N CB 1.003 39.533 38.487 0.071 0.000 1.148 303 N HN -0.093 nan 8.380 nan 0.000 0.511 304 F N 1.887 121.834 119.950 -0.004 0.000 2.730 304 F HA 0.483 5.010 4.527 0.000 0.000 0.335 304 F C -0.990 174.817 175.800 0.010 0.000 1.212 304 F CA -1.377 56.626 58.000 0.005 0.000 1.016 304 F CB 0.868 39.870 39.000 0.003 0.000 1.290 304 F HN -0.196 nan 8.300 nan 0.000 0.495 305 V N 2.228 122.002 119.914 -0.233 0.000 3.114 305 V HA 0.656 4.776 4.120 0.000 0.000 0.308 305 V C -1.439 174.499 176.094 -0.259 0.000 1.168 305 V CA -1.145 61.034 62.300 -0.201 0.000 1.015 305 V CB 2.080 33.908 31.823 0.009 0.000 1.050 305 V HN 0.710 nan 8.190 nan 0.000 0.433 306 K N 2.818 123.105 120.400 -0.189 0.000 2.339 306 K HA 0.711 5.031 4.320 0.000 0.000 0.264 306 K C -1.434 175.146 176.600 -0.034 0.000 0.986 306 K CA -0.667 55.529 56.287 -0.151 0.000 0.866 306 K CB 1.276 33.669 32.500 -0.178 0.000 1.103 306 K HN 0.842 nan 8.250 nan 0.000 0.441 307 L N 4.199 125.426 121.223 0.007 0.000 2.325 307 L HA 0.541 4.882 4.340 0.000 0.000 0.278 307 L C -0.651 176.187 176.870 -0.052 0.000 1.023 307 L CA -1.350 53.534 54.840 0.073 0.000 0.811 307 L CB 1.921 44.107 42.059 0.212 0.000 1.249 307 L HN 0.332 nan 8.230 nan 0.000 0.431 308 V N 1.609 121.419 119.914 -0.174 0.000 2.540 308 V HA 0.499 4.619 4.120 0.000 0.000 0.302 308 V C -0.299 175.599 176.094 -0.328 0.000 1.035 308 V CA -0.327 61.804 62.300 -0.281 0.000 0.873 308 V CB 1.870 33.493 31.823 -0.333 0.000 0.992 308 V HN 0.791 nan 8.190 nan 0.000 0.428 309 S N 3.740 119.260 115.700 -0.300 0.000 2.619 309 S HA 0.638 5.108 4.470 0.000 0.000 0.280 309 S C -1.314 173.138 174.600 -0.245 0.000 1.150 309 S CA -0.583 57.501 58.200 -0.194 0.000 0.978 309 S CB 0.782 63.980 63.200 -0.003 0.000 1.041 309 S HN 0.544 nan 8.310 nan 0.000 0.485 310 W N 3.648 124.818 121.300 -0.217 0.000 2.253 310 W HA 0.636 5.296 4.660 0.000 0.000 0.348 310 W C -0.398 176.081 176.519 -0.067 0.000 1.229 310 W CA -0.124 57.036 57.345 -0.308 0.000 1.335 310 W CB 0.641 29.485 29.460 -1.025 0.000 1.165 310 W HN 0.670 nan 8.180 nan 0.000 0.631 311 Y N -0.853 119.478 120.300 0.051 0.000 2.465 311 Y HA 0.212 4.762 4.550 0.000 0.000 0.323 311 Y C -1.364 174.588 175.900 0.087 0.000 1.191 311 Y CA -2.032 56.094 58.100 0.043 0.000 1.082 311 Y CB 0.364 38.838 38.460 0.023 0.000 1.334 311 Y HN 0.338 nan 8.280 nan 0.000 0.449 312 D N 3.977 124.475 120.400 0.162 0.000 2.393 312 D HA 0.073 4.713 4.640 0.000 0.000 0.232 312 D C 0.596 176.979 176.300 0.139 0.000 1.192 312 D CA -0.048 54.017 54.000 0.108 0.000 0.882 312 D CB 0.502 41.408 40.800 0.177 0.000 1.038 312 D HN 0.780 nan 8.370 nan 0.000 0.499 313 N N 2.898 121.601 118.700 0.005 0.000 2.588 313 N HA -0.178 4.562 4.740 0.000 0.000 0.190 313 N C 0.685 176.305 175.510 0.184 0.000 1.094 313 N CA 0.813 53.942 53.050 0.132 0.000 0.921 313 N CB 0.282 38.749 38.487 -0.034 0.000 0.959 313 N HN 0.583 nan 8.380 nan 0.000 0.448 314 E N 0.105 120.412 120.200 0.178 0.000 2.182 314 E HA 0.072 4.422 4.350 0.000 0.000 0.195 314 E C 1.465 178.160 176.600 0.158 0.000 0.933 314 E CA 0.565 57.078 56.400 0.187 0.000 0.940 314 E CB 0.104 29.942 29.700 0.229 0.000 0.945 314 E HN 0.186 nan 8.360 nan 0.000 0.477 315 T N 0.534 115.150 114.554 0.103 0.000 2.746 315 T HA -0.116 4.235 4.350 0.000 0.000 0.267 315 T C 1.779 176.528 174.700 0.082 0.000 1.039 315 T CA 1.248 63.364 62.100 0.027 0.000 1.142 315 T CB -0.527 68.333 68.868 -0.014 0.000 0.866 315 T HN 0.301 nan 8.240 nan 0.000 0.444 316 G N 0.006 108.892 108.800 0.143 0.000 2.414 316 G HA2 -0.219 3.741 3.960 0.000 0.000 0.215 316 G HA3 -0.219 3.741 3.960 0.000 0.000 0.215 316 G C 1.366 176.351 174.900 0.142 0.000 1.188 316 G CA 0.667 45.851 45.100 0.141 0.000 0.783 316 G HN 0.493 nan 8.290 nan 0.000 0.537 317 Y N 1.967 122.323 120.300 0.094 0.000 2.097 317 Y HA -0.179 4.371 4.550 0.000 0.000 0.282 317 Y C 3.188 179.127 175.900 0.064 0.000 1.152 317 Y CA 2.001 60.151 58.100 0.084 0.000 1.136 317 Y CB -0.417 38.110 38.460 0.111 0.000 0.975 317 Y HN 0.222 nan 8.280 nan 0.000 0.498 318 S N 0.482 116.270 115.700 0.145 0.000 2.387 318 S HA -0.229 4.241 4.470 0.000 0.000 0.230 318 S C 1.826 176.402 174.600 -0.040 0.000 1.035 318 S CA 1.391 59.619 58.200 0.048 0.000 1.014 318 S CB -0.428 62.821 63.200 0.082 0.000 0.836 318 S HN 0.572 nan 8.310 nan 0.000 0.466 319 N N 0.614 119.297 118.700 -0.029 0.000 2.142 319 N HA -0.029 4.711 4.740 0.000 0.000 0.186 319 N C 1.570 177.039 175.510 -0.068 0.000 1.023 319 N CA 0.977 54.004 53.050 -0.039 0.000 0.852 319 N CB -0.120 38.355 38.487 -0.020 0.000 0.998 319 N HN 0.173 nan 8.380 nan 0.000 0.424 320 K N 0.861 121.197 120.400 -0.107 0.000 2.211 320 K HA 0.030 4.350 4.320 0.000 0.000 0.203 320 K C 1.927 178.460 176.600 -0.111 0.000 1.050 320 K CA 0.171 56.387 56.287 -0.118 0.000 0.945 320 K CB -0.453 31.955 32.500 -0.152 0.000 0.732 320 K HN -0.037 nan 8.250 nan 0.000 0.451 321 V N 0.831 120.608 119.914 -0.229 0.000 2.343 321 V HA -0.231 3.889 4.120 0.000 0.000 0.247 321 V C 2.000 178.048 176.094 -0.077 0.000 1.051 321 V CA 1.607 63.790 62.300 -0.195 0.000 1.036 321 V CB -0.368 31.329 31.823 -0.209 0.000 0.654 321 V HN 0.232 nan 8.190 nan 0.000 0.451 322 L N -0.494 120.693 121.223 -0.060 0.000 2.141 322 L HA -0.135 4.205 4.340 0.000 0.000 0.209 322 L C 2.268 179.134 176.870 -0.006 0.000 1.094 322 L CA 1.212 56.029 54.840 -0.038 0.000 0.763 322 L CB -0.666 41.369 42.059 -0.039 0.000 0.908 322 L HN 0.308 nan 8.230 nan 0.000 0.437 323 D N 0.067 120.483 120.400 0.027 0.000 2.144 323 D HA -0.158 4.482 4.640 0.000 0.000 0.199 323 D C 2.039 178.475 176.300 0.226 0.000 0.984 323 D CA 1.047 55.112 54.000 0.109 0.000 0.834 323 D CB 0.049 40.893 40.800 0.074 0.000 0.955 323 D HN 0.142 nan 8.370 nan 0.000 0.465 324 L N 0.336 121.664 121.223 0.175 0.000 2.313 324 L HA 0.071 4.411 4.340 0.000 0.000 0.214 324 L C 1.888 178.656 176.870 -0.169 0.000 1.119 324 L CA 0.942 55.746 54.840 -0.060 0.000 0.809 324 L CB -0.230 41.794 42.059 -0.058 0.000 0.933 324 L HN -0.060 nan 8.230 nan 0.000 0.449 325 I N -0.731 119.783 120.570 -0.093 0.000 2.333 325 I HA -0.168 4.003 4.170 0.000 0.000 0.246 325 I C 2.486 178.544 176.117 -0.098 0.000 1.106 325 I CA 1.069 62.300 61.300 -0.116 0.000 1.411 325 I CB -0.357 37.589 38.000 -0.090 0.000 1.082 325 I HN 0.289 nan 8.210 nan 0.000 0.420 326 A N -0.432 122.364 122.820 -0.040 0.000 1.898 326 A HA -0.247 4.073 4.320 0.000 0.000 0.216 326 A C 2.292 179.866 177.584 -0.016 0.000 1.181 326 A CA 1.452 53.479 52.037 -0.017 0.000 0.620 326 A CB -0.955 18.058 19.000 0.021 0.000 0.819 326 A HN 0.480 nan 8.150 nan 0.000 0.442 327 H N 0.548 119.543 119.070 -0.125 0.000 2.253 327 H HA -0.147 4.409 4.556 0.000 0.000 0.296 327 H C 2.062 177.231 175.328 -0.265 0.000 1.067 327 H CA 2.122 58.056 56.048 -0.191 0.000 1.245 327 H CB -0.264 29.277 29.762 -0.369 0.000 1.364 327 H HN 0.533 nan 8.280 nan 0.000 0.494 328 I N -0.530 119.729 120.570 -0.519 0.000 3.102 328 I HA -0.118 4.052 4.170 0.000 0.000 0.278 328 I C 1.390 177.394 176.117 -0.188 0.000 1.316 328 I CA 1.306 62.253 61.300 -0.588 0.000 1.425 328 I CB -0.051 37.467 38.000 -0.804 0.000 1.073 328 I HN 0.005 nan 8.210 nan 0.000 0.503 329 S N -0.156 115.445 115.700 -0.164 0.000 2.497 329 S HA 0.153 4.623 4.470 0.000 0.000 0.218 329 S C 0.979 175.531 174.600 -0.079 0.000 1.023 329 S CA -0.285 57.859 58.200 -0.094 0.000 0.913 329 S CB 0.110 63.261 63.200 -0.083 0.000 0.800 329 S HN 0.373 nan 8.310 nan 0.000 0.505 330 K N 0.000 120.336 120.400 -0.106 0.000 2.780 330 K HA 0.000 4.320 4.320 0.000 0.000 0.191 330 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 330 K CB 0.000 32.431 32.500 -0.116 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543