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 3il4_1_A DATA FIRST_RESID 6 DATA SEQUENCE KNYARISXTS RYVPENXVTN HQLSEMMDTS DEWIHSRTGI SERRIVTQEN DATA SEQUENCE TSDLCHQVAK QLLEKSGKQA SEIDFILVAT VTPDFNMPSV ACQVQGAIGA DATA SEQUENCE TEAFAFDISA ACSGFVYALS MAEKLVLSGR YQTGLVIGGE TFSKMLDWTD DATA SEQUENCE RSTAVLFGDG AAGVLIEAAE TPHFLNEKLQ ADGQRWTALT SGYTINESPF DATA SEQUENCE YQGHKXXSKT LQMEGRSIFD FAIKDVSQNI LSLVTDETVD YLLLHQASVR DATA SEQUENCE IIDKIARKTK ISREKFLTNM DKYGNTSAAS IPILLDEAVE NGTLILGSQQ DATA SEQUENCE RVVLTGFGGG LTWGSLLLTL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.497 176.600 -0.172 0.000 0.988 6 K CA 0.000 56.178 56.287 -0.182 0.000 0.838 6 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 7 N N 0.290 118.802 118.700 -0.314 0.000 2.214 7 N HA 0.018 4.758 4.740 -0.000 0.000 0.214 7 N C -0.773 174.766 175.510 0.049 0.000 1.132 7 N CA -0.213 52.761 53.050 -0.126 0.000 0.856 7 N CB 0.206 38.633 38.487 -0.100 0.000 1.020 7 N HN 0.077 nan 8.380 nan 0.000 0.509 8 Y N 2.104 122.465 120.300 0.101 0.000 2.383 8 Y HA 0.549 5.099 4.550 -0.000 0.000 0.344 8 Y C 0.942 176.938 175.900 0.160 0.000 0.986 8 Y CA -1.838 56.354 58.100 0.154 0.000 1.175 8 Y CB 0.503 39.084 38.460 0.201 0.000 1.152 8 Y HN 0.069 nan 8.280 nan 0.000 0.511 9 A N 5.693 128.721 122.820 0.348 0.000 2.313 9 A HA 0.797 5.117 4.320 -0.000 0.000 0.261 9 A C 0.281 178.069 177.584 0.339 0.000 1.090 9 A CA -0.526 51.676 52.037 0.274 0.000 0.807 9 A CB 0.527 19.604 19.000 0.127 0.000 1.055 9 A HN 0.877 nan 8.150 nan 0.000 0.492 10 R N 0.399 120.999 120.500 0.167 0.000 2.634 10 R HA 0.479 4.819 4.340 -0.000 0.000 0.263 10 R C -2.033 174.265 176.300 -0.003 0.000 1.060 10 R CA -0.740 55.254 56.100 -0.176 0.000 0.898 10 R CB 0.649 30.454 30.300 -0.825 0.000 1.253 10 R HN 0.499 nan 8.270 nan 0.000 0.461 11 I N 3.064 123.622 120.570 -0.019 0.000 2.371 11 I HA 0.179 4.349 4.170 -0.000 0.000 0.290 11 I C 0.492 176.607 176.117 -0.003 0.000 1.028 11 I CA -0.074 61.253 61.300 0.045 0.000 1.345 11 I CB 1.521 39.562 38.000 0.068 0.000 1.407 11 I HN 0.841 nan 8.210 nan 0.000 0.501 15 S N -0.164 115.532 115.700 -0.007 0.000 2.558 15 S HA 0.744 5.214 4.470 -0.000 0.000 0.277 15 S C -1.562 173.031 174.600 -0.012 0.000 1.143 15 S CA -0.805 57.392 58.200 -0.005 0.000 0.865 15 S CB 1.270 64.473 63.200 0.006 0.000 1.102 15 S HN 1.254 nan 8.310 nan 0.000 0.454 16 R N 1.665 122.164 120.500 -0.001 0.000 2.855 16 R HA 0.827 5.167 4.340 -0.000 0.000 0.266 16 R C -2.065 174.291 176.300 0.093 0.000 1.034 16 R CA -0.898 55.200 56.100 -0.002 0.000 0.944 16 R CB 1.210 31.459 30.300 -0.085 0.000 1.219 16 R HN 0.590 nan 8.270 nan 0.000 0.474 17 Y N 0.777 121.048 120.300 -0.048 0.000 2.376 17 Y HA 0.439 4.989 4.550 -0.000 0.000 0.321 17 Y C -1.831 174.075 175.900 0.010 0.000 1.189 17 Y CA -0.609 57.482 58.100 -0.014 0.000 1.069 17 Y CB 2.031 40.480 38.460 -0.019 0.000 1.292 17 Y HN 0.731 nan 8.280 nan 0.000 0.430 18 V N 3.056 122.699 119.914 -0.452 0.000 2.962 18 V HA 0.810 4.930 4.120 -0.000 0.000 0.313 18 V C -2.931 172.961 176.094 -0.338 0.000 1.099 18 V CA -3.013 59.184 62.300 -0.171 0.000 0.971 18 V CB 1.912 33.774 31.823 0.065 0.000 1.028 18 V HN 0.630 nan 8.190 nan 0.000 0.430 19 P HA 0.158 nan 4.420 nan 0.000 0.266 19 P C 0.541 177.808 177.300 -0.056 0.000 1.195 19 P CA 0.170 63.275 63.100 0.008 0.000 0.768 19 P CB 0.529 32.280 31.700 0.084 0.000 0.838 20 E N 1.272 121.444 120.200 -0.046 0.000 2.204 20 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 20 E C 0.855 177.442 176.600 -0.022 0.000 0.990 20 E CA 0.877 57.249 56.400 -0.046 0.000 0.821 20 E CB -0.462 29.227 29.700 -0.018 0.000 0.750 20 E HN 0.480 nan 8.360 nan 0.000 0.477 24 T N 0.196 114.794 114.554 0.073 0.000 2.881 24 T HA 0.382 4.732 4.350 -0.000 0.000 0.278 24 T C 0.934 175.695 174.700 0.101 0.000 0.982 24 T CA -0.381 61.782 62.100 0.106 0.000 0.989 24 T CB 1.191 70.163 68.868 0.173 0.000 1.058 24 T HN 0.456 nan 8.240 nan 0.000 0.529 25 N N -0.014 118.719 118.700 0.055 0.000 2.289 25 N HA -0.050 4.690 4.740 -0.000 0.000 0.184 25 N C 1.488 176.950 175.510 -0.080 0.000 1.016 25 N CA 1.098 54.134 53.050 -0.023 0.000 0.872 25 N CB -0.607 37.820 38.487 -0.100 0.000 0.973 25 N HN 0.721 nan 8.380 nan 0.000 0.433 26 H N 0.225 119.324 119.070 0.050 0.000 2.357 26 H HA 0.051 4.607 4.556 -0.000 0.000 0.301 26 H C 1.668 177.016 175.328 0.033 0.000 1.082 26 H CA 1.123 57.193 56.048 0.036 0.000 1.342 26 H CB 0.003 29.777 29.762 0.021 0.000 1.389 26 H HN 0.341 nan 8.280 nan 0.000 0.511 27 Q N 0.054 119.943 119.800 0.148 0.000 2.291 27 Q HA -0.042 4.298 4.340 -0.000 0.000 0.205 27 Q C 1.857 177.900 176.000 0.072 0.000 0.970 27 Q CA 0.746 56.600 55.803 0.086 0.000 0.876 27 Q CB 0.208 28.980 28.738 0.058 0.000 0.935 27 Q HN 0.494 nan 8.270 nan 0.000 0.455 28 L N 0.258 121.533 121.223 0.085 0.000 2.162 28 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 28 L C 2.541 179.455 176.870 0.073 0.000 1.086 28 L CA 1.042 55.944 54.840 0.104 0.000 0.778 28 L CB -0.465 41.677 42.059 0.138 0.000 0.928 28 L HN 0.261 nan 8.230 nan 0.000 0.446 29 S N -0.765 114.964 115.700 0.048 0.000 2.440 29 S HA -0.253 4.217 4.470 -0.000 0.000 0.238 29 S C 1.629 176.250 174.600 0.035 0.000 1.010 29 S CA 1.263 59.479 58.200 0.028 0.000 0.972 29 S CB -0.332 62.877 63.200 0.015 0.000 0.774 29 S HN 0.488 nan 8.310 nan 0.000 0.501 30 E N -0.199 120.029 120.200 0.047 0.000 2.489 30 E HA 0.184 4.534 4.350 -0.000 0.000 0.193 30 E C 1.383 178.004 176.600 0.035 0.000 1.057 30 E CA 0.153 56.576 56.400 0.039 0.000 0.866 30 E CB 0.006 29.731 29.700 0.042 0.000 0.916 30 E HN 0.654 nan 8.360 nan 0.000 0.500 31 M N -0.697 118.930 119.600 0.046 0.000 2.470 31 M HA 0.248 4.728 4.480 -0.000 0.000 0.262 31 M C 0.308 176.641 176.300 0.056 0.000 1.211 31 M CA 0.347 55.680 55.300 0.055 0.000 1.125 31 M CB 0.819 33.469 32.600 0.082 0.000 1.480 31 M HN -0.027 nan 8.290 nan 0.000 0.541 32 M N -1.181 118.446 119.600 0.045 0.000 2.744 32 M HA 0.304 4.784 4.480 -0.000 0.000 0.283 32 M C -1.036 175.258 176.300 -0.011 0.000 1.275 32 M CA -0.832 54.479 55.300 0.019 0.000 0.796 32 M CB 1.226 33.836 32.600 0.017 0.000 1.739 32 M HN -0.282 nan 8.290 nan 0.000 0.454 33 D N 1.487 121.862 120.400 -0.042 0.000 2.517 33 D HA 0.330 4.970 4.640 -0.000 0.000 0.220 33 D C -1.158 175.074 176.300 -0.114 0.000 1.158 33 D CA 0.617 54.578 54.000 -0.064 0.000 0.992 33 D CB 0.239 40.996 40.800 -0.071 0.000 1.058 33 D HN 0.573 nan 8.370 nan 0.000 0.516 34 T N 0.338 114.841 114.554 -0.086 0.000 2.792 34 T HA 0.638 4.988 4.350 -0.000 0.000 0.303 34 T C -1.416 173.266 174.700 -0.029 0.000 1.310 34 T CA -0.549 61.484 62.100 -0.112 0.000 1.007 34 T CB 1.028 69.833 68.868 -0.104 0.000 1.335 34 T HN 0.190 nan 8.240 nan 0.000 0.504 35 S N 0.931 116.645 115.700 0.024 0.000 2.595 35 S HA 0.458 4.928 4.470 -0.000 0.000 0.281 35 S C 0.444 175.069 174.600 0.042 0.000 1.117 35 S CA -0.407 57.815 58.200 0.037 0.000 0.873 35 S CB 1.721 64.960 63.200 0.066 0.000 1.108 35 S HN 0.771 nan 8.310 nan 0.000 0.477 36 D N 0.510 120.854 120.400 -0.094 0.000 2.178 36 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 36 D C 1.489 177.786 176.300 -0.006 0.000 0.980 36 D CA 1.524 55.420 54.000 -0.173 0.000 0.842 36 D CB 0.054 40.505 40.800 -0.582 0.000 0.948 36 D HN 0.628 nan 8.370 nan 0.000 0.472 37 E N -1.003 119.215 120.200 0.030 0.000 2.107 37 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 37 E C 1.620 178.282 176.600 0.103 0.000 0.982 37 E CA 0.792 57.224 56.400 0.054 0.000 0.809 37 E CB -0.484 29.241 29.700 0.042 0.000 0.756 37 E HN 0.523 nan 8.360 nan 0.000 0.459 38 W N 0.635 121.928 121.300 -0.011 0.000 2.381 38 W HA -0.088 4.572 4.660 -0.000 0.000 0.321 38 W C 1.864 178.378 176.519 -0.008 0.000 1.196 38 W CA 1.971 59.308 57.345 -0.012 0.000 1.304 38 W CB -0.425 29.021 29.460 -0.024 0.000 1.166 38 W HN 0.007 nan 8.180 nan 0.000 0.473 39 I N -0.172 120.711 120.570 0.520 0.000 2.091 39 I HA -0.491 3.679 4.170 -0.000 0.000 0.240 39 I C 2.798 178.937 176.117 0.036 0.000 1.046 39 I CA 2.137 63.647 61.300 0.349 0.000 1.306 39 I CB -1.344 36.809 38.000 0.256 0.000 1.018 39 I HN 0.230 nan 8.210 nan 0.000 0.404 40 H N 1.451 120.503 119.070 -0.030 0.000 2.319 40 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 40 H C 2.405 177.656 175.328 -0.129 0.000 1.092 40 H CA 2.266 58.272 56.048 -0.069 0.000 1.302 40 H CB -0.068 29.667 29.762 -0.046 0.000 1.373 40 H HN 0.421 nan 8.280 nan 0.000 0.497 41 S N 0.142 115.849 115.700 0.011 0.000 2.507 41 S HA -0.011 4.459 4.470 -0.000 0.000 0.235 41 S C 1.880 176.302 174.600 -0.297 0.000 0.988 41 S CA 0.347 58.490 58.200 -0.095 0.000 0.944 41 S CB 0.040 63.179 63.200 -0.100 0.000 0.762 41 S HN 0.290 nan 8.310 nan 0.000 0.526 42 R N 0.860 121.092 120.500 -0.447 0.000 2.175 42 R HA 0.177 4.517 4.340 -0.000 0.000 0.202 42 R C 2.051 178.150 176.300 -0.334 0.000 1.018 42 R CA 1.552 57.318 56.100 -0.557 0.000 1.029 42 R CB -0.701 28.936 30.300 -1.104 0.000 0.959 42 R HN 0.758 nan 8.270 nan 0.000 0.480 43 T N -5.431 108.957 114.554 -0.277 0.000 2.980 43 T HA 0.245 4.595 4.350 -0.000 0.000 0.252 43 T C 1.265 175.820 174.700 -0.241 0.000 0.962 43 T CA 0.667 62.648 62.100 -0.199 0.000 0.932 43 T CB 0.975 69.757 68.868 -0.145 0.000 1.188 43 T HN 0.257 nan 8.240 nan 0.000 0.500 44 G N 1.855 110.411 108.800 -0.407 0.000 2.157 44 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.239 44 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.239 44 G C -0.039 174.620 174.900 -0.402 0.000 0.982 44 G CA -0.021 44.731 45.100 -0.579 0.000 0.650 44 G HN 0.686 nan 8.290 nan 0.000 0.527 45 I N 1.204 121.629 120.570 -0.241 0.000 2.395 45 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 45 I C 1.218 177.352 176.117 0.028 0.000 1.023 45 I CA -0.035 61.218 61.300 -0.079 0.000 1.350 45 I CB 1.604 39.574 38.000 -0.051 0.000 1.409 45 I HN 0.030 nan 8.210 nan 0.000 0.507 46 S N 3.836 119.579 115.700 0.071 0.000 2.613 46 S HA 0.135 4.605 4.470 -0.000 0.000 0.235 46 S C 0.022 174.660 174.600 0.064 0.000 1.073 46 S CA -0.205 58.065 58.200 0.117 0.000 0.899 46 S CB 0.504 63.791 63.200 0.145 0.000 0.818 46 S HN 0.820 nan 8.310 nan 0.000 0.484 47 E N 0.456 120.669 120.200 0.022 0.000 2.430 47 E HA 0.742 5.092 4.350 -0.000 0.000 0.279 47 E C -1.601 174.993 176.600 -0.010 0.000 1.003 47 E CA -1.224 55.181 56.400 0.009 0.000 0.801 47 E CB 1.373 31.060 29.700 -0.022 0.000 1.313 47 E HN -0.016 nan 8.360 nan 0.000 0.459 48 R N -0.118 120.395 120.500 0.022 0.000 2.781 48 R HA 0.607 4.947 4.340 -0.000 0.000 0.269 48 R C -1.223 175.115 176.300 0.063 0.000 1.025 48 R CA -1.170 54.968 56.100 0.063 0.000 0.914 48 R CB 0.814 31.203 30.300 0.148 0.000 1.236 48 R HN 0.344 nan 8.270 nan 0.000 0.465 49 R N 1.275 121.842 120.500 0.112 0.000 2.343 49 R HA 0.529 4.869 4.340 -0.000 0.000 0.320 49 R C -0.658 175.727 176.300 0.141 0.000 0.956 49 R CA -0.642 55.518 56.100 0.099 0.000 0.836 49 R CB 0.776 31.141 30.300 0.108 0.000 1.151 49 R HN 0.530 nan 8.270 nan 0.000 0.450 50 I N 3.663 124.297 120.570 0.106 0.000 2.436 50 I HA 0.232 4.402 4.170 -0.000 0.000 0.289 50 I C 0.832 176.994 176.117 0.074 0.000 1.010 50 I CA -1.252 60.118 61.300 0.116 0.000 1.098 50 I CB 1.691 39.731 38.000 0.068 0.000 1.266 50 I HN 0.315 nan 8.210 nan 0.000 0.434 51 V N 3.288 123.258 119.914 0.095 0.000 2.999 51 V HA 0.369 4.489 4.120 -0.000 0.000 0.307 51 V C 1.019 177.135 176.094 0.038 0.000 1.084 51 V CA 0.476 62.822 62.300 0.076 0.000 1.155 51 V CB 0.635 32.510 31.823 0.088 0.000 0.975 51 V HN 0.996 nan 8.190 nan 0.000 0.490 52 T N -1.160 113.413 114.554 0.032 0.000 2.969 52 T HA 0.272 4.622 4.350 -0.000 0.000 0.258 52 T C 1.026 175.735 174.700 0.015 0.000 0.962 52 T CA 0.531 62.636 62.100 0.008 0.000 0.903 52 T CB 0.283 69.152 68.868 0.002 0.000 1.177 52 T HN 0.716 nan 8.240 nan 0.000 0.511 53 Q N 0.315 120.134 119.800 0.032 0.000 2.546 53 Q HA 0.278 4.618 4.340 -0.000 0.000 0.226 53 Q C -0.355 175.668 176.000 0.038 0.000 0.769 53 Q CA -0.149 55.672 55.803 0.030 0.000 0.954 53 Q CB 0.810 29.569 28.738 0.034 0.000 1.319 53 Q HN 0.468 nan 8.270 nan 0.000 0.534 54 E N 1.569 121.804 120.200 0.057 0.000 2.392 54 E HA 0.137 4.487 4.350 -0.000 0.000 0.259 54 E C -0.401 176.231 176.600 0.053 0.000 1.108 54 E CA -0.058 56.380 56.400 0.063 0.000 0.916 54 E CB 0.562 30.320 29.700 0.096 0.000 0.989 54 E HN 0.023 nan 8.360 nan 0.000 0.432 55 N N -0.420 118.306 118.700 0.042 0.000 2.906 55 N HA 0.220 4.960 4.740 -0.000 0.000 0.327 55 N C 0.539 176.070 175.510 0.035 0.000 1.344 55 N CA -0.325 52.740 53.050 0.026 0.000 0.823 55 N CB 1.133 39.620 38.487 -0.001 0.000 1.351 55 N HN 0.309 nan 8.380 nan 0.000 0.604 56 T N -0.055 114.509 114.554 0.016 0.000 2.684 56 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 56 T C 1.861 176.581 174.700 0.033 0.000 1.036 56 T CA 2.301 64.412 62.100 0.019 0.000 1.148 56 T CB -0.554 68.308 68.868 -0.009 0.000 0.863 56 T HN 0.697 nan 8.240 nan 0.000 0.436 57 S N 2.250 117.973 115.700 0.040 0.000 2.370 57 S HA -0.212 4.258 4.470 -0.000 0.000 0.226 57 S C 1.679 176.309 174.600 0.051 0.000 1.033 57 S CA 1.438 59.665 58.200 0.046 0.000 1.011 57 S CB -0.606 62.629 63.200 0.059 0.000 0.852 57 S HN 0.481 nan 8.310 nan 0.000 0.457 58 D N 2.153 122.581 120.400 0.046 0.000 2.097 58 D HA -0.024 4.616 4.640 -0.000 0.000 0.197 58 D C 2.196 178.465 176.300 -0.051 0.000 0.984 58 D CA 1.303 55.326 54.000 0.039 0.000 0.826 58 D CB -0.432 40.385 40.800 0.028 0.000 0.973 58 D HN 0.399 nan 8.370 nan 0.000 0.460 59 L N 0.788 121.997 121.223 -0.023 0.000 2.012 59 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 59 L C 2.888 179.727 176.870 -0.051 0.000 1.073 59 L CA 1.112 55.938 54.840 -0.023 0.000 0.748 59 L CB -0.764 41.373 42.059 0.130 0.000 0.891 59 L HN 0.143 nan 8.230 nan 0.000 0.431 60 C N -1.212 118.093 119.300 0.009 0.000 2.446 60 C HA -0.173 4.287 4.460 -0.000 0.000 0.277 60 C C 2.796 177.800 174.990 0.022 0.000 1.275 60 C CA 0.747 59.776 59.018 0.020 0.000 1.727 60 C CB -1.162 26.598 27.740 0.033 0.000 2.010 60 C HN 0.586 nan 8.230 nan 0.000 0.486 61 H N 1.280 120.294 119.070 -0.093 0.000 2.319 61 H HA -0.155 4.401 4.556 -0.000 0.000 0.297 61 H C 2.190 177.435 175.328 -0.140 0.000 1.097 61 H CA 2.012 57.999 56.048 -0.102 0.000 1.285 61 H CB -0.421 29.281 29.762 -0.101 0.000 1.368 61 H HN 0.362 nan 8.280 nan 0.000 0.495 62 Q N 0.002 119.571 119.800 -0.385 0.000 2.084 62 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 62 Q C 2.788 178.651 176.000 -0.228 0.000 0.978 62 Q CA 1.382 56.879 55.803 -0.510 0.000 0.844 62 Q CB -0.660 27.495 28.738 -0.972 0.000 0.898 62 Q HN 0.437 nan 8.270 nan 0.000 0.426 63 V N 1.175 121.022 119.914 -0.111 0.000 2.295 63 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 63 V C 2.410 178.487 176.094 -0.029 0.000 1.049 63 V CA 1.821 64.109 62.300 -0.021 0.000 1.024 63 V CB -1.202 30.630 31.823 0.014 0.000 0.648 63 V HN 0.335 nan 8.190 nan 0.000 0.447 64 A N -0.041 122.763 122.820 -0.026 0.000 1.865 64 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 64 A C 2.351 179.918 177.584 -0.029 0.000 1.191 64 A CA 2.359 54.388 52.037 -0.013 0.000 0.623 64 A CB -0.631 18.381 19.000 0.021 0.000 0.826 64 A HN 0.516 nan 8.150 nan 0.000 0.444 65 K N -0.452 119.911 120.400 -0.062 0.000 2.034 65 K HA -0.298 4.022 4.320 -0.000 0.000 0.214 65 K C 2.221 178.784 176.600 -0.062 0.000 1.051 65 K CA 2.189 58.425 56.287 -0.086 0.000 0.931 65 K CB -0.297 32.064 32.500 -0.232 0.000 0.715 65 K HN 0.665 nan 8.250 nan 0.000 0.446 66 Q N 0.349 120.112 119.800 -0.062 0.000 2.124 66 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 66 Q C 2.302 178.291 176.000 -0.019 0.000 0.977 66 Q CA 1.492 57.277 55.803 -0.029 0.000 0.850 66 Q CB -0.082 28.651 28.738 -0.008 0.000 0.901 66 Q HN 0.364 nan 8.270 nan 0.000 0.429 67 L N -0.137 121.074 121.223 -0.020 0.000 2.046 67 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 67 L C 2.044 178.901 176.870 -0.021 0.000 1.077 67 L CA 0.704 55.534 54.840 -0.017 0.000 0.747 67 L CB -0.350 41.697 42.059 -0.019 0.000 0.896 67 L HN 0.234 nan 8.230 nan 0.000 0.432 68 L N -0.451 120.758 121.223 -0.024 0.000 2.023 68 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 68 L C 2.512 179.371 176.870 -0.017 0.000 1.073 68 L CA 1.612 56.438 54.840 -0.023 0.000 0.745 68 L CB -0.806 41.240 42.059 -0.021 0.000 0.900 68 L HN 0.184 nan 8.230 nan 0.000 0.435 69 E N -0.239 119.951 120.200 -0.017 0.000 2.049 69 E HA -0.305 4.045 4.350 -0.000 0.000 0.198 69 E C 2.209 178.803 176.600 -0.009 0.000 1.007 69 E CA 1.520 57.913 56.400 -0.013 0.000 0.809 69 E CB -0.209 29.482 29.700 -0.014 0.000 0.749 69 E HN 0.360 nan 8.360 nan 0.000 0.450 70 K N 0.551 120.946 120.400 -0.009 0.000 2.097 70 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 70 K C 2.269 178.866 176.600 -0.006 0.000 1.049 70 K CA 1.538 57.822 56.287 -0.006 0.000 0.933 70 K CB 0.039 32.536 32.500 -0.005 0.000 0.717 70 K HN 0.100 nan 8.250 nan 0.000 0.442 71 S N -1.554 114.140 115.700 -0.010 0.000 2.524 71 S HA 0.123 4.593 4.470 -0.000 0.000 0.216 71 S C 1.356 175.950 174.600 -0.010 0.000 0.987 71 S CA 0.457 58.651 58.200 -0.010 0.000 0.909 71 S CB 0.545 63.736 63.200 -0.016 0.000 0.781 71 S HN 0.478 nan 8.310 nan 0.000 0.521 72 G N 1.121 109.915 108.800 -0.010 0.000 2.184 72 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.264 72 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.264 72 G C 0.005 174.898 174.900 -0.011 0.000 0.975 72 G CA 0.462 45.557 45.100 -0.008 0.000 0.642 72 G HN 0.590 nan 8.290 nan 0.000 0.536 73 K N 1.297 121.687 120.400 -0.016 0.000 2.249 73 K HA 0.378 4.698 4.320 -0.000 0.000 0.280 73 K C 0.937 177.525 176.600 -0.021 0.000 1.033 73 K CA -0.271 56.004 56.287 -0.021 0.000 0.946 73 K CB 0.392 32.874 32.500 -0.031 0.000 1.005 73 K HN 0.598 nan 8.250 nan 0.000 0.469 74 Q N 1.792 121.580 119.800 -0.019 0.000 2.222 74 Q HA 0.330 4.670 4.340 -0.000 0.000 0.252 74 Q C 0.562 176.548 176.000 -0.022 0.000 0.926 74 Q CA -0.509 55.285 55.803 -0.016 0.000 0.899 74 Q CB 1.468 30.200 28.738 -0.010 0.000 1.250 74 Q HN 0.663 nan 8.270 nan 0.000 0.441 75 A N 2.389 125.197 122.820 -0.020 0.000 1.958 75 A HA -0.293 4.027 4.320 -0.000 0.000 0.221 75 A C 2.150 179.718 177.584 -0.026 0.000 1.178 75 A CA 2.460 54.481 52.037 -0.026 0.000 0.642 75 A CB -1.058 17.932 19.000 -0.017 0.000 0.816 75 A HN 0.932 nan 8.150 nan 0.000 0.453 76 S N -0.176 115.515 115.700 -0.014 0.000 2.469 76 S HA -0.167 4.303 4.470 -0.000 0.000 0.238 76 S C 1.408 176.003 174.600 -0.008 0.000 0.998 76 S CA 1.306 59.502 58.200 -0.006 0.000 0.957 76 S CB -0.436 62.764 63.200 -0.000 0.000 0.764 76 S HN 0.736 nan 8.310 nan 0.000 0.514 77 E N 0.448 120.636 120.200 -0.020 0.000 2.299 77 E HA 0.110 4.460 4.350 -0.000 0.000 0.193 77 E C -0.074 176.497 176.600 -0.048 0.000 0.998 77 E CA 0.048 56.433 56.400 -0.025 0.000 0.851 77 E CB -0.018 29.665 29.700 -0.029 0.000 0.795 77 E HN 0.467 nan 8.360 nan 0.000 0.492 78 I N 2.696 123.222 120.570 -0.075 0.000 2.517 78 I HA -0.063 4.107 4.170 -0.000 0.000 0.285 78 I C 0.866 176.914 176.117 -0.115 0.000 1.106 78 I CA 0.394 61.608 61.300 -0.142 0.000 1.402 78 I CB 0.569 38.471 38.000 -0.163 0.000 1.399 78 I HN -0.062 nan 8.210 nan 0.000 0.535 79 D N 6.069 126.380 120.400 -0.149 0.000 2.213 79 D HA 0.035 4.675 4.640 -0.000 0.000 0.205 79 D C 0.139 176.386 176.300 -0.087 0.000 0.961 79 D CA 1.256 55.273 54.000 0.028 0.000 0.853 79 D CB 0.300 41.239 40.800 0.231 0.000 0.967 79 D HN 0.513 nan 8.370 nan 0.000 0.496 80 F N -1.339 118.388 119.950 -0.372 0.000 2.773 80 F HA 0.562 5.089 4.527 -0.000 0.000 0.314 80 F C -1.912 173.584 175.800 -0.506 0.000 1.160 80 F CA -1.483 56.056 58.000 -0.769 0.000 0.920 80 F CB 1.041 39.285 39.000 -1.259 0.000 1.323 80 F HN -0.350 nan 8.300 nan 0.000 0.457 81 I N 2.828 123.277 120.570 -0.203 0.000 2.548 81 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 81 I C -1.508 174.466 176.117 -0.239 0.000 1.103 81 I CA -0.599 60.603 61.300 -0.163 0.000 1.049 81 I CB 2.156 40.055 38.000 -0.168 0.000 1.232 81 I HN 0.537 nan 8.210 nan 0.000 0.429 82 L N 6.747 127.855 121.223 -0.191 0.000 2.356 82 L HA 0.666 5.006 4.340 -0.000 0.000 0.277 82 L C -0.794 175.968 176.870 -0.180 0.000 0.996 82 L CA -0.989 53.628 54.840 -0.372 0.000 0.822 82 L CB 2.054 43.887 42.059 -0.377 0.000 1.256 82 L HN 0.220 nan 8.230 nan 0.000 0.413 83 V N 2.231 122.049 119.914 -0.160 0.000 2.448 83 V HA 0.618 4.738 4.120 -0.000 0.000 0.295 83 V C 0.219 176.310 176.094 -0.004 0.000 1.025 83 V CA -0.522 61.755 62.300 -0.038 0.000 0.859 83 V CB 1.798 33.611 31.823 -0.017 0.000 0.988 83 V HN 0.850 nan 8.190 nan 0.000 0.431 84 A N 3.553 126.406 122.820 0.055 0.000 2.253 84 A HA 0.790 5.110 4.320 -0.000 0.000 0.316 84 A C -0.051 177.572 177.584 0.065 0.000 1.327 84 A CA -0.257 51.824 52.037 0.073 0.000 0.917 84 A CB 1.020 20.093 19.000 0.122 0.000 1.162 84 A HN 0.802 nan 8.150 nan 0.000 0.535 85 T N 0.478 115.054 114.554 0.037 0.000 2.816 85 T HA 0.511 4.861 4.350 -0.000 0.000 0.299 85 T C -0.719 173.972 174.700 -0.014 0.000 1.230 85 T CA 0.037 62.138 62.100 0.002 0.000 1.007 85 T CB 1.680 70.542 68.868 -0.011 0.000 1.289 85 T HN 0.895 nan 8.240 nan 0.000 0.508 86 V N 1.872 121.741 119.914 -0.075 0.000 3.537 86 V HA 0.291 4.411 4.120 -0.000 0.000 0.315 86 V C 0.586 176.589 176.094 -0.150 0.000 1.541 86 V CA 0.653 62.913 62.300 -0.067 0.000 1.160 86 V CB 0.834 32.653 31.823 -0.006 0.000 0.998 86 V HN 1.086 nan 8.190 nan 0.000 0.473 87 T N -0.837 113.595 114.554 -0.202 0.000 3.633 87 T HA 0.365 4.715 4.350 -0.000 0.000 0.278 87 T C -2.310 172.316 174.700 -0.124 0.000 0.991 87 T CA -1.226 60.740 62.100 -0.223 0.000 1.036 87 T CB 0.737 69.363 68.868 -0.404 0.000 1.148 87 T HN 0.308 nan 8.240 nan 0.000 0.501 88 P HA 0.186 nan 4.420 nan 0.000 0.270 88 P C -0.027 177.255 177.300 -0.030 0.000 1.227 88 P CA 0.053 63.144 63.100 -0.016 0.000 0.788 88 P CB 0.970 32.684 31.700 0.025 0.000 0.926 89 D N -0.072 120.336 120.400 0.013 0.000 2.084 89 D HA -0.009 4.631 4.640 -0.000 0.000 0.196 89 D C 0.472 176.592 176.300 -0.299 0.000 0.985 89 D CA 1.790 55.721 54.000 -0.115 0.000 0.826 89 D CB -0.347 40.485 40.800 0.054 0.000 0.978 89 D HN 0.350 nan 8.370 nan 0.000 0.456 90 F N -0.860 119.081 119.950 -0.015 0.000 2.654 90 F HA 0.391 4.918 4.527 -0.000 0.000 0.334 90 F C 1.303 177.094 175.800 -0.015 0.000 1.078 90 F CA -1.112 56.879 58.000 -0.015 0.000 0.986 90 F CB 0.536 39.528 39.000 -0.013 0.000 1.362 90 F HN -0.375 nan 8.300 nan 0.000 0.498 91 N N 0.648 119.469 118.700 0.202 0.000 2.300 91 N HA 0.007 4.747 4.740 -0.000 0.000 0.179 91 N C -0.221 175.347 175.510 0.096 0.000 1.016 91 N CA 1.158 54.267 53.050 0.098 0.000 0.876 91 N CB 0.156 38.676 38.487 0.054 0.000 0.979 91 N HN 0.641 nan 8.380 nan 0.000 0.432 92 M N -0.769 118.900 119.600 0.115 0.000 2.365 92 M HA 0.485 4.965 4.480 -0.000 0.000 0.288 92 M C -3.081 173.155 176.300 -0.108 0.000 1.152 92 M CA -1.503 53.811 55.300 0.023 0.000 0.948 92 M CB 3.001 35.599 32.600 -0.004 0.000 1.729 92 M HN -0.288 nan 8.290 nan 0.000 0.487 93 P HA 0.204 nan 4.420 nan 0.000 0.274 93 P C -0.545 176.763 177.300 0.014 0.000 1.260 93 P CA -0.219 62.822 63.100 -0.099 0.000 0.793 93 P CB 0.648 32.254 31.700 -0.156 0.000 1.048 94 S N -1.002 114.719 115.700 0.035 0.000 2.610 94 S HA 0.168 4.638 4.470 -0.000 0.000 0.273 94 S C 1.439 176.074 174.600 0.057 0.000 1.274 94 S CA -0.791 57.450 58.200 0.069 0.000 1.023 94 S CB 0.612 63.866 63.200 0.091 0.000 0.962 94 S HN 0.221 nan 8.310 nan 0.000 0.523 95 V N 2.020 121.972 119.914 0.063 0.000 2.392 95 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 95 V C 2.951 179.055 176.094 0.017 0.000 1.059 95 V CA 2.323 64.651 62.300 0.048 0.000 1.051 95 V CB -1.890 29.957 31.823 0.039 0.000 0.658 95 V HN 1.031 nan 8.190 nan 0.000 0.455 96 A N -0.914 121.910 122.820 0.006 0.000 1.892 96 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 96 A C 2.370 179.942 177.584 -0.019 0.000 1.188 96 A CA 2.424 54.445 52.037 -0.027 0.000 0.631 96 A CB -1.218 17.745 19.000 -0.062 0.000 0.822 96 A HN 0.589 nan 8.150 nan 0.000 0.447 97 C N -0.959 118.344 119.300 0.004 0.000 2.440 97 C HA -0.102 4.358 4.460 -0.000 0.000 0.278 97 C C 2.941 177.913 174.990 -0.030 0.000 1.295 97 C CA 1.150 60.166 59.018 -0.004 0.000 1.738 97 C CB -1.378 26.365 27.740 0.005 0.000 1.987 97 C HN 0.686 nan 8.230 nan 0.000 0.492 98 Q N -0.067 119.716 119.800 -0.029 0.000 2.050 98 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 98 Q C 2.318 178.272 176.000 -0.077 0.000 0.980 98 Q CA 1.551 57.325 55.803 -0.047 0.000 0.840 98 Q CB -0.300 28.431 28.738 -0.010 0.000 0.898 98 Q HN 0.559 nan 8.270 nan 0.000 0.424 99 V N 1.254 121.135 119.914 -0.054 0.000 2.343 99 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 99 V C 2.399 178.453 176.094 -0.066 0.000 1.051 99 V CA 1.926 64.192 62.300 -0.058 0.000 1.036 99 V CB -0.724 31.090 31.823 -0.015 0.000 0.654 99 V HN 0.424 nan 8.190 nan 0.000 0.451 100 Q N 0.408 120.175 119.800 -0.055 0.000 2.030 100 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 100 Q C 2.282 178.249 176.000 -0.055 0.000 0.986 100 Q CA 2.381 58.154 55.803 -0.050 0.000 0.843 100 Q CB -0.572 28.144 28.738 -0.037 0.000 0.904 100 Q HN 0.635 nan 8.270 nan 0.000 0.420 101 G N 0.137 108.900 108.800 -0.063 0.000 2.432 101 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 101 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 101 G C 1.477 176.316 174.900 -0.101 0.000 1.135 101 G CA 0.951 46.010 45.100 -0.068 0.000 0.767 101 G HN 0.508 nan 8.290 nan 0.000 0.550 102 A N 1.126 123.847 122.820 -0.165 0.000 1.972 102 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 102 A C 2.287 179.749 177.584 -0.204 0.000 1.169 102 A CA 1.446 53.298 52.037 -0.308 0.000 0.635 102 A CB -0.347 18.273 19.000 -0.634 0.000 0.810 102 A HN 0.803 nan 8.150 nan 0.000 0.446 103 I N -4.997 115.523 120.570 -0.083 0.000 3.956 103 I HA 0.488 4.658 4.170 -0.000 0.000 0.333 103 I C 1.089 177.202 176.117 -0.006 0.000 1.302 103 I CA 0.445 61.754 61.300 0.016 0.000 1.122 103 I CB -0.120 37.911 38.000 0.052 0.000 1.013 103 I HN 0.310 nan 8.210 nan 0.000 0.405 104 G N 2.244 111.027 108.800 -0.027 0.000 2.221 104 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.265 104 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.265 104 G C 0.488 175.379 174.900 -0.016 0.000 1.041 104 G CA 0.150 45.238 45.100 -0.019 0.000 0.807 104 G HN 0.900 nan 8.290 nan 0.000 0.502 105 A N 0.695 123.502 122.820 -0.023 0.000 3.077 105 A HA 0.594 4.914 4.320 -0.000 0.000 0.255 105 A C 1.919 179.496 177.584 -0.012 0.000 1.728 105 A CA 1.364 53.385 52.037 -0.025 0.000 1.383 105 A CB -0.616 18.355 19.000 -0.047 0.000 1.097 105 A HN 1.596 nan 8.150 nan 0.000 0.634 106 T N -1.537 113.016 114.554 -0.001 0.000 2.778 106 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 106 T C 1.042 175.762 174.700 0.034 0.000 1.050 106 T CA 1.780 63.888 62.100 0.014 0.000 1.137 106 T CB -0.174 68.702 68.868 0.012 0.000 0.860 106 T HN 0.457 nan 8.240 nan 0.000 0.468 107 E N 1.434 121.655 120.200 0.035 0.000 2.478 107 E HA 0.425 4.775 4.350 -0.000 0.000 0.194 107 E C 0.911 177.571 176.600 0.100 0.000 1.045 107 E CA 0.325 56.764 56.400 0.067 0.000 0.868 107 E CB -0.006 29.729 29.700 0.058 0.000 0.885 107 E HN 0.788 nan 8.360 nan 0.000 0.505 108 A N 1.077 123.927 122.820 0.050 0.000 2.295 108 A HA 0.570 4.890 4.320 -0.000 0.000 0.318 108 A C -0.194 177.429 177.584 0.066 0.000 1.134 108 A CA -0.649 51.396 52.037 0.013 0.000 0.827 108 A CB 0.214 19.144 19.000 -0.117 0.000 1.136 108 A HN 0.112 nan 8.150 nan 0.000 0.493 109 F N -0.355 119.636 119.950 0.069 0.000 2.483 109 F HA 0.908 5.435 4.527 -0.000 0.000 0.329 109 F C 0.044 175.896 175.800 0.086 0.000 1.064 109 F CA -0.658 57.385 58.000 0.070 0.000 0.986 109 F CB 1.392 40.431 39.000 0.065 0.000 1.218 109 F HN 0.815 nan 8.300 nan 0.000 0.484 110 A N 1.936 124.857 122.820 0.169 0.000 2.599 110 A HA 0.896 5.216 4.320 -0.000 0.000 0.290 110 A C -1.689 176.060 177.584 0.275 0.000 1.101 110 A CA -0.564 51.488 52.037 0.025 0.000 0.674 110 A CB 1.466 20.415 19.000 -0.085 0.000 1.277 110 A HN 1.543 nan 8.150 nan 0.000 0.419 111 F N -1.232 118.733 119.950 0.025 0.000 2.769 111 F HA 0.645 5.172 4.527 -0.000 0.000 0.313 111 F C -1.630 174.183 175.800 0.021 0.000 1.146 111 F CA -1.085 56.934 58.000 0.032 0.000 0.934 111 F CB 0.533 39.562 39.000 0.047 0.000 1.283 111 F HN 0.419 nan 8.300 nan 0.000 0.443 112 D N 1.772 122.289 120.400 0.195 0.000 2.277 112 D HA 0.611 5.251 4.640 -0.000 0.000 0.250 112 D C -0.478 175.962 176.300 0.232 0.000 1.032 112 D CA -0.089 53.968 54.000 0.095 0.000 0.947 112 D CB 2.473 43.322 40.800 0.082 0.000 1.159 112 D HN 0.596 nan 8.370 nan 0.000 0.460 113 I N 0.437 121.092 120.570 0.143 0.000 2.433 113 I HA 0.110 4.280 4.170 -0.000 0.000 0.292 113 I C -0.046 176.138 176.117 0.112 0.000 1.001 113 I CA -0.575 60.835 61.300 0.183 0.000 1.119 113 I CB 1.922 40.026 38.000 0.173 0.000 1.289 113 I HN 0.097 nan 8.210 nan 0.000 0.438 114 S N 5.233 120.994 115.700 0.102 0.000 2.466 114 S HA 0.639 5.109 4.470 -0.000 0.000 0.313 114 S C 0.176 174.796 174.600 0.034 0.000 1.078 114 S CA -0.270 57.965 58.200 0.059 0.000 1.115 114 S CB 0.315 63.546 63.200 0.051 0.000 1.006 114 S HN 0.727 nan 8.310 nan 0.000 0.487 115 A N 3.657 126.464 122.820 -0.022 0.000 2.573 115 A HA 0.730 5.050 4.320 -0.000 0.000 0.269 115 A C 0.895 178.385 177.584 -0.156 0.000 0.901 115 A CA 0.287 52.226 52.037 -0.164 0.000 1.066 115 A CB -0.732 18.008 19.000 -0.435 0.000 1.221 115 A HN 1.753 nan 8.150 nan 0.000 0.483 116 A N -0.989 121.810 122.820 -0.035 0.000 5.476 116 A HA -0.382 3.938 4.320 -0.000 0.000 0.327 116 A C 1.639 179.207 177.584 -0.027 0.000 1.778 116 A CA 1.592 53.638 52.037 0.016 0.000 0.721 116 A CB -1.987 17.038 19.000 0.043 0.000 1.388 116 A HN 1.506 nan 8.150 nan 0.000 0.397 117 C N -0.018 119.226 119.300 -0.092 0.000 2.511 117 C HA 0.345 4.805 4.460 -0.000 0.000 0.277 117 C C 2.309 177.133 174.990 -0.277 0.000 1.451 117 C CA 0.868 59.691 59.018 -0.326 0.000 1.735 117 C CB -1.693 25.582 27.740 -0.775 0.000 1.704 117 C HN 0.632 nan 8.230 nan 0.000 0.571 118 S N 0.313 115.911 115.700 -0.170 0.000 2.559 118 S HA 0.155 4.625 4.470 -0.000 0.000 0.226 118 S C 2.032 176.546 174.600 -0.144 0.000 1.000 118 S CA 0.512 58.626 58.200 -0.142 0.000 0.948 118 S CB 0.168 63.193 63.200 -0.292 0.000 0.870 118 S HN 0.685 nan 8.310 nan 0.000 0.497 119 G N 1.430 110.168 108.800 -0.104 0.000 2.503 119 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.221 119 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.221 119 G C 1.097 176.070 174.900 0.122 0.000 1.131 119 G CA 0.892 45.991 45.100 -0.001 0.000 0.756 119 G HN 0.510 nan 8.290 nan 0.000 0.572 120 F N 0.849 120.824 119.950 0.041 0.000 2.128 120 F HA 0.022 4.549 4.527 -0.000 0.000 0.295 120 F C 2.731 178.607 175.800 0.127 0.000 1.100 120 F CA 1.063 59.108 58.000 0.075 0.000 1.260 120 F CB -0.250 38.788 39.000 0.064 0.000 1.009 120 F HN 0.003 nan 8.300 nan 0.000 0.476 121 V N -0.649 119.376 119.914 0.185 0.000 2.343 121 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 121 V C 2.111 178.302 176.094 0.162 0.000 1.051 121 V CA 1.807 64.205 62.300 0.163 0.000 1.036 121 V CB -0.958 31.029 31.823 0.272 0.000 0.654 121 V HN 0.311 nan 8.190 nan 0.000 0.451 122 Y N 0.753 121.045 120.300 -0.014 0.000 2.114 122 Y HA -0.168 4.382 4.550 -0.000 0.000 0.284 122 Y C 2.574 178.426 175.900 -0.079 0.000 1.143 122 Y CA 1.163 59.247 58.100 -0.027 0.000 1.135 122 Y CB -1.251 37.214 38.460 0.009 0.000 0.980 122 Y HN 0.180 nan 8.280 nan 0.000 0.499 123 A N -0.381 122.483 122.820 0.073 0.000 1.908 123 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 123 A C 2.258 179.734 177.584 -0.180 0.000 1.181 123 A CA 1.793 53.791 52.037 -0.065 0.000 0.627 123 A CB -1.190 17.751 19.000 -0.099 0.000 0.818 123 A HN 0.404 nan 8.150 nan 0.000 0.445 124 L N 0.064 121.100 121.223 -0.312 0.000 1.989 124 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 124 L C 2.702 179.444 176.870 -0.214 0.000 1.071 124 L CA 2.658 57.310 54.840 -0.313 0.000 0.749 124 L CB -1.010 40.814 42.059 -0.392 0.000 0.890 124 L HN 0.414 nan 8.230 nan 0.000 0.431 125 S N -1.232 114.378 115.700 -0.150 0.000 2.374 125 S HA -0.300 4.170 4.470 -0.000 0.000 0.227 125 S C 2.130 176.614 174.600 -0.194 0.000 1.037 125 S CA 1.875 59.975 58.200 -0.168 0.000 1.024 125 S CB -0.410 62.722 63.200 -0.113 0.000 0.861 125 S HN 0.453 nan 8.310 nan 0.000 0.456 126 M N 2.003 121.514 119.600 -0.147 0.000 2.082 126 M HA 0.002 4.482 4.480 -0.000 0.000 0.258 126 M C 2.146 178.336 176.300 -0.184 0.000 1.069 126 M CA 1.842 57.064 55.300 -0.129 0.000 1.102 126 M CB -1.362 31.199 32.600 -0.065 0.000 1.336 126 M HN 0.413 nan 8.290 nan 0.000 0.404 127 A N -0.684 122.015 122.820 -0.202 0.000 1.908 127 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 127 A C 2.182 179.680 177.584 -0.143 0.000 1.181 127 A CA 2.027 53.965 52.037 -0.165 0.000 0.627 127 A CB -1.006 18.020 19.000 0.044 0.000 0.818 127 A HN 0.640 nan 8.150 nan 0.000 0.445 128 E N 0.053 120.069 120.200 -0.308 0.000 2.118 128 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 128 E C 1.843 178.343 176.600 -0.166 0.000 0.992 128 E CA 1.675 57.835 56.400 -0.400 0.000 0.804 128 E CB -0.112 29.124 29.700 -0.773 0.000 0.741 128 E HN 0.425 nan 8.360 nan 0.000 0.458 129 K N 0.366 120.682 120.400 -0.140 0.000 2.097 129 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 129 K C 2.209 178.802 176.600 -0.012 0.000 1.050 129 K CA 0.706 56.953 56.287 -0.066 0.000 0.938 129 K CB -0.348 32.107 32.500 -0.074 0.000 0.718 129 K HN 0.155 nan 8.250 nan 0.000 0.442 130 L N -0.365 120.839 121.223 -0.032 0.000 2.027 130 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 130 L C 2.095 179.095 176.870 0.216 0.000 1.074 130 L CA 0.880 55.760 54.840 0.067 0.000 0.745 130 L CB -0.434 41.489 42.059 -0.228 0.000 0.898 130 L HN -0.044 nan 8.230 nan 0.000 0.433 131 V N 0.079 120.099 119.914 0.177 0.000 2.307 131 V HA -0.291 3.829 4.120 -0.000 0.000 0.245 131 V C 2.344 178.511 176.094 0.121 0.000 1.045 131 V CA 1.685 64.104 62.300 0.199 0.000 1.024 131 V CB -0.384 31.541 31.823 0.171 0.000 0.651 131 V HN 0.392 nan 8.190 nan 0.000 0.449 132 L N 1.116 122.393 121.223 0.090 0.000 2.129 132 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 132 L C 2.564 179.467 176.870 0.055 0.000 1.087 132 L CA 2.084 56.976 54.840 0.087 0.000 0.757 132 L CB -0.355 41.754 42.059 0.085 0.000 0.896 132 L HN 0.570 nan 8.230 nan 0.000 0.434 133 S N -0.712 115.022 115.700 0.056 0.000 2.507 133 S HA -0.019 4.451 4.470 -0.000 0.000 0.235 133 S C 1.682 176.277 174.600 -0.008 0.000 0.988 133 S CA 0.722 58.940 58.200 0.030 0.000 0.944 133 S CB -0.517 62.715 63.200 0.055 0.000 0.762 133 S HN 0.801 nan 8.310 nan 0.000 0.526 134 G N 1.610 110.409 108.800 -0.001 0.000 2.189 134 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.267 134 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.267 134 G C 1.131 175.969 174.900 -0.103 0.000 0.975 134 G CA 0.500 45.577 45.100 -0.038 0.000 0.644 134 G HN 0.498 nan 8.290 nan 0.000 0.537 135 R N -0.926 119.463 120.500 -0.185 0.000 2.093 135 R HA 0.132 4.472 4.340 -0.000 0.000 0.224 135 R C 0.409 176.282 176.300 -0.713 0.000 1.101 135 R CA 1.199 56.988 56.100 -0.519 0.000 0.979 135 R CB -0.023 29.823 30.300 -0.758 0.000 0.877 135 R HN 0.530 nan 8.270 nan 0.000 0.441 136 Y N -0.792 119.597 120.300 0.148 0.000 2.462 136 Y HA 0.244 4.794 4.550 -0.000 0.000 0.346 136 Y C 0.793 176.801 175.900 0.180 0.000 0.976 136 Y CA -0.816 57.419 58.100 0.224 0.000 1.044 136 Y CB 1.941 40.653 38.460 0.419 0.000 1.230 136 Y HN -0.271 nan 8.280 nan 0.000 0.455 137 Q N 0.144 120.098 119.800 0.257 0.000 2.369 137 Q HA 0.252 4.592 4.340 -0.000 0.000 0.254 137 Q C -0.463 175.575 176.000 0.062 0.000 0.858 137 Q CA 0.522 56.407 55.803 0.137 0.000 0.961 137 Q CB 1.350 30.130 28.738 0.069 0.000 1.119 137 Q HN 0.674 nan 8.270 nan 0.000 0.538 138 T N -0.157 114.388 114.554 -0.016 0.000 2.861 138 T HA 0.825 5.175 4.350 -0.000 0.000 0.287 138 T C -0.380 173.955 174.700 -0.609 0.000 1.003 138 T CA -0.377 61.603 62.100 -0.199 0.000 0.977 138 T CB 1.758 70.546 68.868 -0.133 0.000 0.996 138 T HN 0.211 nan 8.240 nan 0.000 0.448 139 G N 1.319 109.654 108.800 -0.775 0.000 2.623 139 G HA2 0.634 4.594 3.960 -0.000 0.000 0.290 139 G HA3 0.634 4.594 3.960 -0.000 0.000 0.290 139 G C -2.130 172.398 174.900 -0.620 0.000 1.437 139 G CA -0.815 43.473 45.100 -1.355 0.000 0.798 139 G HN 0.712 nan 8.290 nan 0.000 0.488 140 L N 0.693 121.642 121.223 -0.457 0.000 2.349 140 L HA 0.591 4.931 4.340 -0.000 0.000 0.278 140 L C -0.582 176.252 176.870 -0.060 0.000 0.996 140 L CA -1.106 53.628 54.840 -0.175 0.000 0.825 140 L CB 2.102 44.080 42.059 -0.134 0.000 1.243 140 L HN 0.225 nan 8.230 nan 0.000 0.412 141 V N 5.206 125.133 119.914 0.023 0.000 2.334 141 V HA 0.475 4.595 4.120 -0.000 0.000 0.281 141 V C 0.014 176.233 176.094 0.207 0.000 1.016 141 V CA -0.187 62.149 62.300 0.059 0.000 0.832 141 V CB 1.692 33.496 31.823 -0.032 0.000 0.999 141 V HN 0.527 nan 8.190 nan 0.000 0.439 142 I N 3.605 124.275 120.570 0.168 0.000 2.509 142 I HA 0.669 4.839 4.170 -0.000 0.000 0.293 142 I C 0.616 176.869 176.117 0.227 0.000 1.020 142 I CA -0.501 60.918 61.300 0.198 0.000 1.088 142 I CB 2.225 40.274 38.000 0.082 0.000 1.267 142 I HN 0.665 nan 8.210 nan 0.000 0.430 143 G N 3.645 112.578 108.800 0.222 0.000 2.468 143 G HA2 0.658 4.618 3.960 -0.000 0.000 0.315 143 G HA3 0.658 4.618 3.960 -0.000 0.000 0.315 143 G C -0.525 174.416 174.900 0.069 0.000 1.203 143 G CA -0.502 44.705 45.100 0.179 0.000 0.962 143 G HN 0.809 nan 8.290 nan 0.000 0.476 144 G N 0.857 109.694 108.800 0.062 0.000 2.571 144 G HA2 0.644 4.604 3.960 -0.000 0.000 0.304 144 G HA3 0.644 4.604 3.960 -0.000 0.000 0.304 144 G C -1.515 173.392 174.900 0.012 0.000 1.314 144 G CA -0.479 44.646 45.100 0.042 0.000 0.975 144 G HN 0.522 nan 8.290 nan 0.000 0.485 145 E N -0.327 119.879 120.200 0.011 0.000 2.372 145 E HA 0.664 5.014 4.350 -0.000 0.000 0.279 145 E C -0.737 175.839 176.600 -0.041 0.000 0.946 145 E CA -0.660 55.688 56.400 -0.087 0.000 0.769 145 E CB 2.154 31.813 29.700 -0.070 0.000 1.230 145 E HN 0.582 nan 8.360 nan 0.000 0.442 146 T N 0.301 114.766 114.554 -0.147 0.000 3.305 146 T HA 0.311 4.660 4.350 -0.000 0.000 0.348 146 T C 0.102 174.780 174.700 -0.035 0.000 1.394 146 T CA -0.448 61.646 62.100 -0.010 0.000 1.549 146 T CB -0.559 68.318 68.868 0.014 0.000 0.962 146 T HN 0.244 nan 8.240 nan 0.000 0.609 147 F N 2.109 122.130 119.950 0.119 0.000 2.293 147 F HA -0.047 4.480 4.527 -0.000 0.000 0.300 147 F C 2.855 178.724 175.800 0.115 0.000 1.086 147 F CA 1.335 59.373 58.000 0.064 0.000 1.375 147 F CB -0.346 38.688 39.000 0.055 0.000 1.045 147 F HN 0.631 nan 8.300 nan 0.000 0.516 148 S N 0.965 116.921 115.700 0.428 0.000 2.413 148 S HA -0.333 4.137 4.470 -0.000 0.000 0.237 148 S C 1.767 176.657 174.600 0.483 0.000 1.044 148 S CA 1.740 60.295 58.200 0.591 0.000 1.024 148 S CB -0.963 62.526 63.200 0.482 0.000 0.829 148 S HN 0.682 nan 8.310 nan 0.000 0.475 149 K N -0.391 120.164 120.400 0.258 0.000 2.444 149 K HA 0.211 4.531 4.320 -0.000 0.000 0.193 149 K C 1.344 178.015 176.600 0.119 0.000 1.024 149 K CA 0.307 56.694 56.287 0.167 0.000 1.077 149 K CB -0.026 32.518 32.500 0.073 0.000 0.833 149 K HN 0.308 nan 8.250 nan 0.000 0.517 150 M N 0.791 120.462 119.600 0.118 0.000 2.449 150 M HA 0.267 4.747 4.480 -0.000 0.000 0.262 150 M C 0.474 176.774 176.300 -0.000 0.000 1.152 150 M CA 0.063 55.398 55.300 0.059 0.000 1.104 150 M CB -0.022 32.624 32.600 0.078 0.000 1.416 150 M HN 0.052 nan 8.290 nan 0.000 0.519 151 L N 1.514 122.705 121.223 -0.054 0.000 2.452 151 L HA 0.102 4.442 4.340 -0.000 0.000 0.267 151 L C 0.273 176.982 176.870 -0.268 0.000 1.188 151 L CA -0.287 54.375 54.840 -0.297 0.000 0.821 151 L CB 0.153 41.790 42.059 -0.704 0.000 1.102 151 L HN 0.071 nan 8.230 nan 0.000 0.470 152 D N 1.104 121.343 120.400 -0.269 0.000 2.456 152 D HA 0.105 4.745 4.640 -0.000 0.000 0.219 152 D C 0.089 176.281 176.300 -0.180 0.000 1.126 152 D CA -0.394 53.535 54.000 -0.119 0.000 0.890 152 D CB 0.391 41.148 40.800 -0.072 0.000 1.025 152 D HN 0.267 nan 8.370 nan 0.000 0.511 153 W N 2.555 123.870 121.300 0.024 0.000 3.315 153 W HA 0.049 4.709 4.660 -0.000 0.000 0.263 153 W C 1.735 178.260 176.519 0.011 0.000 1.336 153 W CA 0.555 57.915 57.345 0.024 0.000 1.544 153 W CB -0.116 29.360 29.460 0.028 0.000 1.068 153 W HN 0.488 nan 8.180 nan 0.000 0.741 154 T N -5.678 108.940 114.554 0.105 0.000 2.954 154 T HA 0.028 4.378 4.350 -0.000 0.000 0.252 154 T C 0.266 174.968 174.700 0.003 0.000 0.983 154 T CA -0.145 61.995 62.100 0.066 0.000 0.941 154 T CB -0.013 68.889 68.868 0.056 0.000 1.141 154 T HN -0.100 nan 8.240 nan 0.000 0.500 155 D N 2.502 122.881 120.400 -0.034 0.000 2.422 155 D HA 0.203 4.843 4.640 -0.000 0.000 0.227 155 D C 1.652 177.901 176.300 -0.085 0.000 1.190 155 D CA -0.703 53.260 54.000 -0.062 0.000 0.905 155 D CB 0.834 41.592 40.800 -0.070 0.000 1.034 155 D HN 0.438 nan 8.370 nan 0.000 0.507 156 R N 1.675 122.123 120.500 -0.086 0.000 2.200 156 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 156 R C 1.210 177.429 176.300 -0.134 0.000 1.127 156 R CA 1.019 57.052 56.100 -0.112 0.000 0.989 156 R CB -0.323 29.883 30.300 -0.158 0.000 0.869 156 R HN 0.189 nan 8.270 nan 0.000 0.459 157 S N 0.411 116.041 115.700 -0.117 0.000 2.383 157 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 157 S C 1.814 176.404 174.600 -0.017 0.000 1.030 157 S CA 1.936 60.088 58.200 -0.080 0.000 1.002 157 S CB -0.133 63.033 63.200 -0.057 0.000 0.829 157 S HN 0.777 nan 8.310 nan 0.000 0.467 158 T N -1.761 112.774 114.554 -0.031 0.000 2.989 158 T HA 0.465 4.815 4.350 -0.000 0.000 0.250 158 T C 1.844 176.533 174.700 -0.019 0.000 0.981 158 T CA 0.448 62.572 62.100 0.039 0.000 0.980 158 T CB -0.295 68.575 68.868 0.003 0.000 1.133 158 T HN 0.241 nan 8.240 nan 0.000 0.489 159 A N 2.121 124.828 122.820 -0.187 0.000 2.032 159 A HA 0.027 4.347 4.320 -0.000 0.000 0.221 159 A C 2.422 179.894 177.584 -0.187 0.000 1.165 159 A CA 1.966 53.756 52.037 -0.411 0.000 0.645 159 A CB -1.105 17.674 19.000 -0.368 0.000 0.807 159 A HN 1.034 nan 8.150 nan 0.000 0.453 160 V N -3.226 116.671 119.914 -0.028 0.000 3.623 160 V HA 0.148 4.268 4.120 -0.000 0.000 0.271 160 V C 1.707 177.824 176.094 0.038 0.000 1.248 160 V CA 1.130 63.464 62.300 0.055 0.000 1.156 160 V CB -0.580 31.291 31.823 0.078 0.000 0.870 160 V HN 0.435 nan 8.190 nan 0.000 0.453 161 L N -1.523 119.690 121.223 -0.016 0.000 2.286 161 L HA 0.395 4.735 4.340 -0.000 0.000 0.203 161 L C 0.812 177.473 176.870 -0.349 0.000 1.068 161 L CA 0.364 55.071 54.840 -0.222 0.000 0.811 161 L CB -0.184 41.610 42.059 -0.442 0.000 0.989 161 L HN 0.236 nan 8.230 nan 0.000 0.467 162 F N 0.409 120.296 119.950 -0.105 0.000 2.379 162 F HA 0.601 5.128 4.527 -0.000 0.000 0.332 162 F C 0.840 176.707 175.800 0.111 0.000 1.096 162 F CA -0.704 57.248 58.000 -0.080 0.000 1.105 162 F CB 1.012 39.822 39.000 -0.318 0.000 1.189 162 F HN -0.195 nan 8.300 nan 0.000 0.515 163 G N 0.535 109.555 108.800 0.367 0.000 2.730 163 G HA2 0.500 4.460 3.960 -0.000 0.000 0.289 163 G HA3 0.500 4.460 3.960 -0.000 0.000 0.289 163 G C -1.801 173.336 174.900 0.396 0.000 1.341 163 G CA -0.832 44.480 45.100 0.353 0.000 0.932 163 G HN 0.416 nan 8.290 nan 0.000 0.481 164 D N -0.520 120.066 120.400 0.310 0.000 2.175 164 D HA 0.662 5.302 4.640 -0.000 0.000 0.248 164 D C 0.416 176.840 176.300 0.207 0.000 1.047 164 D CA 0.403 54.553 54.000 0.251 0.000 0.883 164 D CB 1.810 42.733 40.800 0.205 0.000 1.180 164 D HN 0.834 nan 8.370 nan 0.000 0.438 165 G N -0.836 108.065 108.800 0.169 0.000 2.338 165 G HA2 0.599 4.559 3.960 -0.000 0.000 0.295 165 G HA3 0.599 4.559 3.960 -0.000 0.000 0.295 165 G C -1.999 172.959 174.900 0.098 0.000 1.461 165 G CA -0.292 44.888 45.100 0.132 0.000 0.817 165 G HN 0.612 nan 8.290 nan 0.000 0.556 166 A N -1.039 121.832 122.820 0.085 0.000 2.594 166 A HA 1.167 5.487 4.320 -0.000 0.000 0.295 166 A C -0.319 177.273 177.584 0.013 0.000 1.071 166 A CA 0.288 52.359 52.037 0.056 0.000 0.685 166 A CB 1.523 20.576 19.000 0.087 0.000 1.285 166 A HN 2.681 nan 8.150 nan 0.000 0.405 167 A N -0.172 122.628 122.820 -0.034 0.000 2.599 167 A HA 0.953 5.273 4.320 -0.000 0.000 0.294 167 A C -0.253 177.286 177.584 -0.075 0.000 1.055 167 A CA 0.121 52.111 52.037 -0.078 0.000 0.683 167 A CB 0.985 19.880 19.000 -0.175 0.000 1.278 167 A HN 2.607 nan 8.150 nan 0.000 0.412 168 G N -1.163 107.621 108.800 -0.027 0.000 2.606 168 G HA2 0.831 4.791 3.960 -0.000 0.000 0.300 168 G HA3 0.831 4.791 3.960 -0.000 0.000 0.300 168 G C -0.984 173.983 174.900 0.112 0.000 1.360 168 G CA 0.280 45.440 45.100 0.099 0.000 0.783 168 G HN 2.188 nan 8.290 nan 0.000 0.484 169 V N -2.264 117.765 119.914 0.192 0.000 3.078 169 V HA 0.818 4.938 4.120 -0.000 0.000 0.311 169 V C -0.694 175.443 176.094 0.073 0.000 1.138 169 V CA -1.185 61.197 62.300 0.137 0.000 1.007 169 V CB 1.943 33.893 31.823 0.212 0.000 1.045 169 V HN 0.976 nan 8.190 nan 0.000 0.432 170 L N 4.427 125.669 121.223 0.031 0.000 2.264 170 L HA 0.636 4.976 4.340 -0.000 0.000 0.289 170 L C -0.755 176.111 176.870 -0.006 0.000 1.044 170 L CA -0.327 54.502 54.840 -0.019 0.000 0.807 170 L CB 0.985 43.028 42.059 -0.027 0.000 1.192 170 L HN 0.950 nan 8.230 nan 0.000 0.425 171 I N 5.910 126.458 120.570 -0.036 0.000 2.433 171 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 171 I C -0.804 175.294 176.117 -0.031 0.000 1.001 171 I CA -0.221 61.083 61.300 0.007 0.000 1.119 171 I CB 1.609 39.648 38.000 0.065 0.000 1.289 171 I HN 0.783 nan 8.210 nan 0.000 0.438 172 E N 6.326 126.530 120.200 0.006 0.000 2.393 172 E HA 0.683 5.033 4.350 -0.000 0.000 0.273 172 E C -1.267 175.358 176.600 0.042 0.000 0.918 172 E CA -1.212 55.192 56.400 0.007 0.000 0.773 172 E CB 1.660 31.353 29.700 -0.013 0.000 1.275 172 E HN 0.616 nan 8.360 nan 0.000 0.451 173 A N 1.019 123.873 122.820 0.056 0.000 2.462 173 A HA 0.588 4.908 4.320 -0.000 0.000 0.243 173 A C -0.164 177.458 177.584 0.064 0.000 1.076 173 A CA 0.441 52.523 52.037 0.075 0.000 0.773 173 A CB 0.309 19.345 19.000 0.059 0.000 1.010 173 A HN 0.749 nan 8.150 nan 0.000 0.493 174 A N 0.948 123.833 122.820 0.108 0.000 2.486 174 A HA 0.697 5.017 4.320 -0.000 0.000 0.289 174 A C 0.402 178.074 177.584 0.147 0.000 1.176 174 A CA -0.190 51.926 52.037 0.131 0.000 0.757 174 A CB 0.914 20.020 19.000 0.177 0.000 1.337 174 A HN 0.761 nan 8.150 nan 0.000 0.423 175 E N -0.369 119.920 120.200 0.149 0.000 2.250 175 E HA 0.074 4.424 4.350 -0.000 0.000 0.192 175 E C 0.638 177.410 176.600 0.286 0.000 0.986 175 E CA 1.328 57.790 56.400 0.103 0.000 0.849 175 E CB 0.164 29.904 29.700 0.068 0.000 0.797 175 E HN 0.768 nan 8.360 nan 0.000 0.482 176 T N 0.226 115.002 114.554 0.370 0.000 2.867 176 T HA 0.466 4.816 4.350 -0.000 0.000 0.282 176 T C -2.609 172.343 174.700 0.420 0.000 1.000 176 T CA -2.276 60.042 62.100 0.363 0.000 1.042 176 T CB 1.679 70.624 68.868 0.129 0.000 0.973 176 T HN -0.139 nan 8.240 nan 0.000 0.465 177 P HA 0.276 nan 4.420 nan 0.000 0.276 177 P C -0.552 176.676 177.300 -0.120 0.000 1.230 177 P CA -0.157 62.776 63.100 -0.277 0.000 0.776 177 P CB 0.961 32.209 31.700 -0.753 0.000 0.888 178 H N 1.410 120.454 119.070 -0.043 0.000 2.521 178 H HA 0.281 4.837 4.556 -0.000 0.000 0.267 178 H C 0.147 175.337 175.328 -0.230 0.000 0.963 178 H CA 0.359 56.325 56.048 -0.136 0.000 1.175 178 H CB -0.441 29.207 29.762 -0.190 0.000 1.450 178 H HN 0.279 nan 8.280 nan 0.000 0.472 179 F N 2.030 122.035 119.950 0.092 0.000 2.566 179 F HA 0.045 4.572 4.527 -0.000 0.000 0.349 179 F C 0.603 176.393 175.800 -0.017 0.000 1.245 179 F CA -0.431 57.592 58.000 0.038 0.000 1.169 179 F CB 0.255 39.278 39.000 0.038 0.000 1.470 179 F HN 0.042 nan 8.300 nan 0.000 0.634 180 L N 1.172 122.423 121.223 0.046 0.000 1.970 180 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 180 L C 0.968 177.859 176.870 0.035 0.000 1.071 180 L CA 1.443 56.288 54.840 0.009 0.000 0.751 180 L CB -1.014 41.031 42.059 -0.024 0.000 0.889 180 L HN 0.584 nan 8.230 nan 0.000 0.432 181 N N -1.526 117.207 118.700 0.055 0.000 2.710 181 N HA 0.341 5.081 4.740 -0.000 0.000 0.257 181 N C -1.566 173.983 175.510 0.065 0.000 1.327 181 N CA -0.635 52.444 53.050 0.049 0.000 0.861 181 N CB 1.480 39.982 38.487 0.026 0.000 1.532 181 N HN 0.251 nan 8.380 nan 0.000 0.499 182 E N 0.149 120.376 120.200 0.045 0.000 2.429 182 E HA 0.515 4.865 4.350 -0.000 0.000 0.276 182 E C -1.459 175.148 176.600 0.011 0.000 0.953 182 E CA -0.947 55.477 56.400 0.041 0.000 0.787 182 E CB 2.402 32.120 29.700 0.031 0.000 1.307 182 E HN 0.399 nan 8.360 nan 0.000 0.458 183 K N 2.641 123.046 120.400 0.008 0.000 2.761 183 K HA 0.291 4.611 4.320 -0.000 0.000 0.257 183 K C -1.710 174.852 176.600 -0.064 0.000 1.053 183 K CA -0.387 55.886 56.287 -0.024 0.000 1.035 183 K CB 0.851 33.356 32.500 0.009 0.000 1.267 183 K HN 0.580 nan 8.250 nan 0.000 0.505 184 L N 4.038 125.176 121.223 -0.141 0.000 2.289 184 L HA 0.447 4.787 4.340 -0.000 0.000 0.285 184 L C -0.057 176.629 176.870 -0.307 0.000 1.049 184 L CA -0.533 54.174 54.840 -0.221 0.000 0.804 184 L CB 1.481 43.286 42.059 -0.423 0.000 1.195 184 L HN 0.556 nan 8.230 nan 0.000 0.428 185 Q N 2.309 121.834 119.800 -0.459 0.000 2.495 185 Q HA 0.915 5.255 4.340 -0.000 0.000 0.287 185 Q C -1.260 174.311 176.000 -0.715 0.000 1.078 185 Q CA -1.011 54.316 55.803 -0.793 0.000 0.793 185 Q CB 3.061 30.900 28.738 -1.498 0.000 1.459 185 Q HN 0.730 nan 8.270 nan 0.000 0.422 186 A N 0.748 123.230 122.820 -0.564 0.000 2.612 186 A HA 0.611 4.931 4.320 -0.000 0.000 0.293 186 A C -2.010 175.682 177.584 0.178 0.000 1.075 186 A CA -0.494 51.514 52.037 -0.048 0.000 0.680 186 A CB 1.998 21.058 19.000 0.100 0.000 1.279 186 A HN 0.706 nan 8.150 nan 0.000 0.411 187 D N 0.288 120.911 120.400 0.372 0.000 2.411 187 D HA 0.424 5.064 4.640 -0.000 0.000 0.239 187 D C 0.889 177.329 176.300 0.234 0.000 1.307 187 D CA 0.509 54.701 54.000 0.319 0.000 0.930 187 D CB 0.579 41.627 40.800 0.414 0.000 1.395 187 D HN 0.734 nan 8.370 nan 0.000 0.536 188 G N 1.416 110.340 108.800 0.207 0.000 2.776 188 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.209 188 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.209 188 G C 0.915 176.016 174.900 0.336 0.000 1.145 188 G CA 0.252 45.500 45.100 0.246 0.000 0.791 188 G HN 0.485 nan 8.290 nan 0.000 0.530 189 Q N -0.575 119.363 119.800 0.230 0.000 2.444 189 Q HA 0.166 4.506 4.340 -0.000 0.000 0.206 189 Q C 1.537 177.592 176.000 0.093 0.000 0.948 189 Q CA 0.156 56.076 55.803 0.196 0.000 0.946 189 Q CB 0.309 29.126 28.738 0.131 0.000 1.027 189 Q HN 0.361 nan 8.270 nan 0.000 0.513 190 R N -0.252 120.288 120.500 0.068 0.000 2.566 190 R HA 0.044 4.384 4.340 -0.000 0.000 0.388 190 R C 1.312 177.534 176.300 -0.130 0.000 0.989 190 R CA -0.214 55.830 56.100 -0.094 0.000 1.164 190 R CB 0.314 30.552 30.300 -0.104 0.000 1.459 190 R HN 0.379 nan 8.270 nan 0.000 0.553 191 W N 0.013 121.308 121.300 -0.008 0.000 2.313 191 W HA -0.212 4.448 4.660 -0.000 0.000 0.293 191 W C 0.955 177.472 176.519 -0.004 0.000 1.216 191 W CA 1.408 58.753 57.345 -0.000 0.000 1.223 191 W CB -1.057 28.416 29.460 0.021 0.000 1.138 191 W HN -0.098 nan 8.180 nan 0.000 0.535 192 T N 1.572 115.560 114.554 -0.942 0.000 2.929 192 T HA 0.004 4.354 4.350 -0.000 0.000 0.271 192 T C 2.184 176.677 174.700 -0.345 0.000 1.085 192 T CA 2.103 63.659 62.100 -0.907 0.000 1.125 192 T CB -0.428 67.790 68.868 -1.083 0.000 0.874 192 T HN 0.272 nan 8.240 nan 0.000 0.494 193 A N 0.407 123.086 122.820 -0.235 0.000 1.940 193 A HA 0.148 4.468 4.320 -0.000 0.000 0.219 193 A C 0.909 178.469 177.584 -0.041 0.000 1.176 193 A CA 0.998 52.961 52.037 -0.123 0.000 0.631 193 A CB -0.202 18.722 19.000 -0.127 0.000 0.814 193 A HN 0.517 nan 8.150 nan 0.000 0.446 194 L N -0.105 121.118 121.223 0.001 0.000 2.528 194 L HA 0.568 4.908 4.340 -0.000 0.000 0.267 194 L C -0.592 176.336 176.870 0.096 0.000 0.961 194 L CA 0.515 55.388 54.840 0.056 0.000 0.866 194 L CB 1.768 43.884 42.059 0.094 0.000 1.248 194 L HN 0.289 nan 8.230 nan 0.000 0.404 195 T N 1.032 115.638 114.554 0.086 0.000 2.916 195 T HA 0.945 5.295 4.350 -0.000 0.000 0.305 195 T C -0.600 174.156 174.700 0.094 0.000 1.119 195 T CA -0.019 62.162 62.100 0.136 0.000 1.008 195 T CB 1.772 70.759 68.868 0.198 0.000 1.129 195 T HN 1.094 nan 8.240 nan 0.000 0.480 196 S N 0.107 115.876 115.700 0.115 0.000 2.615 196 S HA 0.714 5.184 4.470 -0.000 0.000 0.269 196 S C 0.778 175.439 174.600 0.102 0.000 1.161 196 S CA -0.005 58.247 58.200 0.088 0.000 0.817 196 S CB 0.928 64.171 63.200 0.073 0.000 1.131 196 S HN 2.598 nan 8.310 nan 0.000 0.467 197 G N 0.156 109.002 108.800 0.077 0.000 2.225 197 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.267 197 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.267 197 G C -0.189 174.746 174.900 0.059 0.000 1.024 197 G CA 0.549 45.679 45.100 0.051 0.000 0.784 197 G HN 1.498 nan 8.290 nan 0.000 0.507 198 Y N 1.724 122.035 120.300 0.017 0.000 2.605 198 Y HA 0.439 4.989 4.550 -0.000 0.000 0.336 198 Y C 0.955 176.852 175.900 -0.005 0.000 1.111 198 Y CA 0.439 58.547 58.100 0.013 0.000 1.422 198 Y CB 0.670 39.150 38.460 0.034 0.000 1.193 198 Y HN 0.298 nan 8.280 nan 0.000 0.526 199 T N 8.083 122.238 114.554 -0.666 0.000 2.749 199 T HA 0.465 4.815 4.350 -0.000 0.000 0.287 199 T C -0.176 174.046 174.700 -0.795 0.000 0.970 199 T CA -0.922 60.876 62.100 -0.505 0.000 0.980 199 T CB -0.537 68.155 68.868 -0.294 0.000 0.924 199 T HN 0.657 nan 8.240 nan 0.000 0.456 200 I N 3.020 123.331 120.570 -0.433 0.000 2.581 200 I HA 0.502 4.672 4.170 -0.000 0.000 0.288 200 I C 0.318 176.289 176.117 -0.244 0.000 1.047 200 I CA -0.859 60.297 61.300 -0.240 0.000 1.374 200 I CB 0.815 38.851 38.000 0.060 0.000 1.423 200 I HN 0.458 nan 8.210 nan 0.000 0.549 201 N N 4.467 122.960 118.700 -0.344 0.000 2.422 201 N HA 0.162 4.902 4.740 -0.000 0.000 0.264 201 N C -0.502 174.871 175.510 -0.228 0.000 1.063 201 N CA 0.012 52.831 53.050 -0.385 0.000 0.959 201 N CB 1.007 39.028 38.487 -0.777 0.000 1.087 201 N HN 0.730 nan 8.380 nan 0.000 0.483 202 E N 0.663 120.811 120.200 -0.086 0.000 2.995 202 E HA 0.055 4.405 4.350 -0.000 0.000 0.203 202 E C -0.193 176.418 176.600 0.019 0.000 0.980 202 E CA -0.312 56.086 56.400 -0.003 0.000 1.172 202 E CB 0.426 30.121 29.700 -0.007 0.000 1.088 202 E HN 0.629 nan 8.360 nan 0.000 0.463 203 S N 0.838 116.568 115.700 0.050 0.000 2.593 203 S HA 0.167 4.637 4.470 -0.000 0.000 0.269 203 S C -1.086 173.514 174.600 0.000 0.000 1.334 203 S CA -1.024 57.214 58.200 0.063 0.000 1.015 203 S CB 0.813 64.130 63.200 0.195 0.000 0.912 203 S HN -0.040 nan 8.310 nan 0.000 0.541 204 P HA -0.007 nan 4.420 nan 0.000 0.230 204 P C 0.605 177.667 177.300 -0.398 0.000 1.158 204 P CA 0.918 63.800 63.100 -0.363 0.000 0.769 204 P CB -0.149 31.215 31.700 -0.559 0.000 0.807 205 F N -2.048 117.934 119.950 0.053 0.000 2.446 205 F HA 0.132 4.659 4.527 -0.000 0.000 0.292 205 F C 1.451 177.282 175.800 0.052 0.000 1.096 205 F CA -0.487 57.539 58.000 0.043 0.000 1.438 205 F CB -1.359 37.668 39.000 0.045 0.000 1.107 205 F HN -0.231 nan 8.300 nan 0.000 0.546 206 Y N 3.663 124.048 120.300 0.142 0.000 2.721 206 Y HA -0.015 4.535 4.550 -0.000 0.000 0.329 206 Y C 1.270 177.168 175.900 -0.004 0.000 1.211 206 Y CA -0.363 57.775 58.100 0.062 0.000 1.512 206 Y CB 0.318 38.801 38.460 0.038 0.000 1.249 206 Y HN 0.306 nan 8.280 nan 0.000 0.549 207 Q N 3.476 122.901 119.800 -0.626 0.000 2.118 207 Q HA 0.340 4.680 4.340 -0.000 0.000 0.219 207 Q C 0.477 176.065 176.000 -0.687 0.000 0.794 207 Q CA -0.033 55.475 55.803 -0.491 0.000 1.035 207 Q CB 0.530 29.127 28.738 -0.236 0.000 1.177 207 Q HN 0.726 nan 8.270 nan 0.000 0.478 208 G N 0.324 108.389 108.800 -1.225 0.000 2.476 208 G HA2 0.290 4.250 3.960 -0.000 0.000 0.286 208 G HA3 0.290 4.250 3.960 -0.000 0.000 0.286 208 G C -0.810 173.908 174.900 -0.303 0.000 1.177 208 G CA -0.493 44.232 45.100 -0.625 0.000 0.870 208 G HN 0.343 nan 8.290 nan 0.000 0.528 209 H N 0.034 119.143 119.070 0.064 0.000 2.503 209 H HA 0.212 4.768 4.556 -0.000 0.000 0.296 209 H C 0.881 176.300 175.328 0.151 0.000 1.097 209 H CA -0.363 55.756 56.048 0.117 0.000 1.055 209 H CB 0.135 29.929 29.762 0.054 0.000 1.580 209 H HN 0.327 nan 8.280 nan 0.000 0.546 214 K N 1.939 122.401 120.400 0.104 0.000 2.323 214 K HA 0.127 4.447 4.320 -0.000 0.000 0.197 214 K C 0.791 177.429 176.600 0.063 0.000 1.043 214 K CA 0.904 57.246 56.287 0.093 0.000 0.997 214 K CB -0.163 32.369 32.500 0.054 0.000 0.807 214 K HN 0.594 nan 8.250 nan 0.000 0.497 215 T N -0.264 114.315 114.554 0.042 0.000 2.899 215 T HA 0.192 4.542 4.350 -0.000 0.000 0.295 215 T C 0.268 174.964 174.700 -0.006 0.000 1.033 215 T CA -1.008 61.097 62.100 0.010 0.000 1.084 215 T CB 0.981 69.843 68.868 -0.010 0.000 0.979 215 T HN 0.264 nan 8.240 nan 0.000 0.532 216 L N 1.881 123.075 121.223 -0.048 0.000 2.525 216 L HA 0.182 4.522 4.340 -0.000 0.000 0.278 216 L C 0.016 176.836 176.870 -0.085 0.000 1.218 216 L CA 0.275 55.063 54.840 -0.087 0.000 0.878 216 L CB 0.181 42.104 42.059 -0.226 0.000 1.127 216 L HN 0.754 nan 8.230 nan 0.000 0.492 217 Q N 6.562 126.333 119.800 -0.048 0.000 2.268 217 Q HA 0.472 4.812 4.340 -0.000 0.000 0.266 217 Q C -1.216 174.777 176.000 -0.013 0.000 1.006 217 Q CA -0.570 55.214 55.803 -0.032 0.000 0.824 217 Q CB 2.542 31.267 28.738 -0.022 0.000 1.306 217 Q HN 0.761 nan 8.270 nan 0.000 0.424 218 M N 0.032 119.635 119.600 0.004 0.000 2.593 218 M HA 0.569 5.049 4.480 -0.000 0.000 0.290 218 M C -1.442 174.872 176.300 0.023 0.000 1.244 218 M CA -0.696 54.620 55.300 0.028 0.000 0.857 218 M CB 2.479 35.132 32.600 0.089 0.000 1.738 218 M HN 0.285 nan 8.290 nan 0.000 0.461 219 E N 1.841 122.051 120.200 0.016 0.000 2.014 219 E HA 0.286 4.636 4.350 -0.000 0.000 0.275 219 E C 0.896 177.529 176.600 0.055 0.000 0.997 219 E CA -0.273 56.134 56.400 0.013 0.000 0.804 219 E CB 1.143 30.831 29.700 -0.020 0.000 1.090 219 E HN 0.939 nan 8.360 nan 0.000 0.401 220 G N 3.621 112.457 108.800 0.060 0.000 2.679 220 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.217 220 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.217 220 G C 1.523 176.490 174.900 0.113 0.000 1.267 220 G CA 0.511 45.661 45.100 0.084 0.000 0.799 220 G HN 0.353 nan 8.290 nan 0.000 0.606 221 R N 0.596 121.139 120.500 0.071 0.000 2.094 221 R HA -0.094 4.246 4.340 -0.000 0.000 0.239 221 R C 3.075 179.471 176.300 0.160 0.000 1.137 221 R CA 1.500 57.663 56.100 0.105 0.000 0.943 221 R CB -1.336 28.994 30.300 0.050 0.000 0.850 221 R HN 0.406 nan 8.270 nan 0.000 0.433 222 S N 1.239 116.998 115.700 0.099 0.000 2.380 222 S HA -0.188 4.282 4.470 -0.000 0.000 0.229 222 S C 2.123 176.816 174.600 0.155 0.000 1.050 222 S CA 1.794 60.044 58.200 0.083 0.000 1.100 222 S CB -0.422 62.788 63.200 0.017 0.000 0.984 222 S HN 0.289 nan 8.310 nan 0.000 0.434 223 I N 0.033 120.713 120.570 0.183 0.000 2.315 223 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 223 I C 2.147 178.473 176.117 0.348 0.000 1.117 223 I CA 1.066 62.557 61.300 0.318 0.000 1.404 223 I CB -0.376 37.797 38.000 0.288 0.000 1.071 223 I HN 0.172 nan 8.210 nan 0.000 0.419 224 F N 2.443 122.459 119.950 0.110 0.000 2.026 224 F HA -0.289 4.238 4.527 -0.000 0.000 0.296 224 F C 2.202 177.980 175.800 -0.036 0.000 1.133 224 F CA 2.071 60.086 58.000 0.024 0.000 1.188 224 F CB -0.442 38.561 39.000 0.005 0.000 0.968 224 F HN 0.063 nan 8.300 nan 0.000 0.476 225 D N -0.037 120.449 120.400 0.144 0.000 2.133 225 D HA -0.275 4.365 4.640 -0.000 0.000 0.195 225 D C 2.073 178.307 176.300 -0.109 0.000 0.997 225 D CA 1.894 55.894 54.000 -0.000 0.000 0.840 225 D CB -1.020 39.834 40.800 0.089 0.000 0.947 225 D HN 0.442 nan 8.370 nan 0.000 0.452 226 F N 1.405 121.255 119.950 -0.166 0.000 2.069 226 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 226 F C 2.182 177.746 175.800 -0.393 0.000 1.113 226 F CA 1.980 59.833 58.000 -0.247 0.000 1.214 226 F CB -0.374 38.511 39.000 -0.191 0.000 0.978 226 F HN -0.043 nan 8.300 nan 0.000 0.474 227 A N 1.839 124.036 122.820 -1.039 0.000 1.851 227 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 227 A C 2.207 179.198 177.584 -0.989 0.000 1.195 227 A CA 2.168 53.380 52.037 -1.376 0.000 0.622 227 A CB -1.271 17.062 19.000 -1.110 0.000 0.831 227 A HN 0.498 nan 8.150 nan 0.000 0.444 228 I N -0.035 120.087 120.570 -0.748 0.000 2.185 228 I HA -0.265 3.905 4.170 -0.000 0.000 0.246 228 I C 2.314 178.166 176.117 -0.442 0.000 1.088 228 I CA 2.165 63.124 61.300 -0.569 0.000 1.347 228 I CB -1.252 36.428 38.000 -0.533 0.000 1.041 228 I HN 0.474 nan 8.210 nan 0.000 0.415 229 K N 0.805 120.945 120.400 -0.433 0.000 2.025 229 K HA -0.098 4.222 4.320 -0.000 0.000 0.211 229 K C 1.764 178.150 176.600 -0.358 0.000 1.029 229 K CA 0.988 57.087 56.287 -0.313 0.000 0.948 229 K CB -0.027 32.340 32.500 -0.222 0.000 0.768 229 K HN 0.129 nan 8.250 nan 0.000 0.446 230 D N 0.677 120.774 120.400 -0.505 0.000 2.190 230 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 230 D C 1.915 177.880 176.300 -0.558 0.000 0.992 230 D CA 1.174 54.836 54.000 -0.564 0.000 0.854 230 D CB 0.083 40.317 40.800 -0.942 0.000 0.936 230 D HN 0.075 nan 8.370 nan 0.000 0.462 231 V N 0.885 120.377 119.914 -0.704 0.000 2.346 231 V HA -0.162 3.958 4.120 -0.000 0.000 0.244 231 V C 2.551 178.557 176.094 -0.147 0.000 1.037 231 V CA 1.249 63.306 62.300 -0.405 0.000 1.029 231 V CB -0.465 31.009 31.823 -0.581 0.000 0.663 231 V HN 0.103 nan 8.190 nan 0.000 0.454 232 S N -0.218 115.366 115.700 -0.194 0.000 2.387 232 S HA -0.264 4.206 4.470 -0.000 0.000 0.230 232 S C 2.019 176.607 174.600 -0.019 0.000 1.035 232 S CA 1.419 59.569 58.200 -0.083 0.000 1.014 232 S CB -0.328 62.801 63.200 -0.119 0.000 0.836 232 S HN 0.579 nan 8.310 nan 0.000 0.466 233 Q N 1.427 121.211 119.800 -0.026 0.000 2.046 233 Q HA -0.044 4.296 4.340 -0.000 0.000 0.200 233 Q C 2.070 178.131 176.000 0.101 0.000 0.975 233 Q CA 0.879 56.704 55.803 0.037 0.000 0.836 233 Q CB -0.919 27.848 28.738 0.049 0.000 0.896 233 Q HN 0.573 nan 8.270 nan 0.000 0.428 234 N N 0.927 119.731 118.700 0.174 0.000 2.223 234 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 234 N C 1.779 177.385 175.510 0.159 0.000 1.016 234 N CA 0.768 53.962 53.050 0.240 0.000 0.863 234 N CB 0.055 38.820 38.487 0.463 0.000 0.983 234 N HN 0.259 nan 8.380 nan 0.000 0.429 235 I N 0.615 121.261 120.570 0.127 0.000 2.333 235 I HA -0.184 3.986 4.170 -0.000 0.000 0.246 235 I C 2.031 178.190 176.117 0.071 0.000 1.106 235 I CA 0.559 61.919 61.300 0.101 0.000 1.411 235 I CB -0.183 37.879 38.000 0.103 0.000 1.082 235 I HN 0.055 nan 8.210 nan 0.000 0.420 236 L N 0.205 121.466 121.223 0.062 0.000 2.362 236 L HA -0.118 4.222 4.340 -0.000 0.000 0.219 236 L C 2.518 179.414 176.870 0.043 0.000 1.134 236 L CA 0.615 55.483 54.840 0.045 0.000 0.807 236 L CB -0.461 41.619 42.059 0.036 0.000 0.927 236 L HN 0.176 nan 8.230 nan 0.000 0.447 237 S N 0.066 115.800 115.700 0.056 0.000 2.383 237 S HA -0.073 4.397 4.470 -0.000 0.000 0.227 237 S C 1.874 176.497 174.600 0.039 0.000 1.026 237 S CA 1.140 59.371 58.200 0.050 0.000 0.981 237 S CB -0.068 63.170 63.200 0.064 0.000 0.818 237 S HN 0.359 nan 8.310 nan 0.000 0.472 238 L N 0.569 121.817 121.223 0.042 0.000 2.221 238 L HA 0.235 4.575 4.340 -0.000 0.000 0.202 238 L C 0.779 177.661 176.870 0.019 0.000 1.074 238 L CA 0.159 55.018 54.840 0.031 0.000 0.795 238 L CB -0.226 41.857 42.059 0.040 0.000 0.960 238 L HN 0.253 nan 8.230 nan 0.000 0.458 239 V N -4.062 115.863 119.914 0.018 0.000 3.103 239 V HA 0.805 4.925 4.120 -0.000 0.000 0.311 239 V C -0.749 175.350 176.094 0.008 0.000 1.322 239 V CA -0.389 61.914 62.300 0.005 0.000 1.063 239 V CB 1.721 33.538 31.823 -0.010 0.000 1.090 239 V HN 0.146 nan 8.190 nan 0.000 0.462 240 T N -2.993 111.560 114.554 -0.001 0.000 2.900 240 T HA 0.412 4.762 4.350 -0.000 0.000 0.303 240 T C 0.386 175.082 174.700 -0.007 0.000 1.142 240 T CA 0.342 62.444 62.100 0.004 0.000 1.007 240 T CB 1.611 70.480 68.868 0.002 0.000 1.156 240 T HN 1.000 nan 8.240 nan 0.000 0.490 241 D N 1.162 121.564 120.400 0.004 0.000 2.248 241 D HA -0.239 4.401 4.640 -0.000 0.000 0.191 241 D C 1.405 177.688 176.300 -0.028 0.000 1.013 241 D CA 2.132 56.129 54.000 -0.006 0.000 0.883 241 D CB -0.056 40.750 40.800 0.011 0.000 0.915 241 D HN 0.767 nan 8.370 nan 0.000 0.448 242 E N -1.125 119.063 120.200 -0.021 0.000 2.265 242 E HA -0.052 4.298 4.350 -0.000 0.000 0.196 242 E C 1.698 178.278 176.600 -0.032 0.000 0.996 242 E CA 1.503 57.888 56.400 -0.026 0.000 0.832 242 E CB -0.253 29.436 29.700 -0.017 0.000 0.756 242 E HN 0.517 nan 8.360 nan 0.000 0.491 243 T N -2.550 111.985 114.554 -0.032 0.000 3.228 243 T HA 0.381 4.731 4.350 -0.000 0.000 0.278 243 T C -0.033 174.641 174.700 -0.044 0.000 1.014 243 T CA -0.512 61.568 62.100 -0.034 0.000 0.904 243 T CB 0.244 69.098 68.868 -0.023 0.000 1.110 243 T HN -0.003 nan 8.240 nan 0.000 0.541 244 V N -0.009 119.867 119.914 -0.063 0.000 2.841 244 V HA 0.483 4.603 4.120 -0.000 0.000 0.310 244 V C -0.856 175.160 176.094 -0.131 0.000 1.090 244 V CA -0.705 61.545 62.300 -0.083 0.000 0.930 244 V CB 2.440 34.207 31.823 -0.093 0.000 1.014 244 V HN 0.163 nan 8.190 nan 0.000 0.425 245 D N 3.248 123.565 120.400 -0.139 0.000 2.369 245 D HA 0.201 4.841 4.640 -0.000 0.000 0.231 245 D C -0.650 175.332 176.300 -0.531 0.000 0.967 245 D CA 1.465 55.302 54.000 -0.272 0.000 0.905 245 D CB 0.498 41.228 40.800 -0.117 0.000 1.044 245 D HN 0.560 nan 8.370 nan 0.000 0.487 246 Y N -0.782 119.465 120.300 -0.088 0.000 2.571 246 Y HA 0.462 5.012 4.550 -0.000 0.000 0.341 246 Y C -1.063 174.735 175.900 -0.169 0.000 1.076 246 Y CA -1.118 56.913 58.100 -0.115 0.000 1.029 246 Y CB 1.885 40.306 38.460 -0.065 0.000 1.308 246 Y HN -0.328 nan 8.280 nan 0.000 0.461 247 L N 3.564 124.745 121.223 -0.070 0.000 2.409 247 L HA 0.519 4.859 4.340 -0.000 0.000 0.272 247 L C -1.207 175.630 176.870 -0.055 0.000 0.980 247 L CA -0.351 54.379 54.840 -0.182 0.000 0.826 247 L CB 1.745 43.451 42.059 -0.588 0.000 1.268 247 L HN 0.411 nan 8.230 nan 0.000 0.407 248 L N 4.640 125.879 121.223 0.026 0.000 2.313 248 L HA 0.506 4.846 4.340 -0.000 0.000 0.273 248 L C -0.767 176.177 176.870 0.125 0.000 1.028 248 L CA -0.473 54.409 54.840 0.070 0.000 0.871 248 L CB 0.946 43.037 42.059 0.054 0.000 1.242 248 L HN 0.392 nan 8.230 nan 0.000 0.434 249 L N 1.328 122.654 121.223 0.173 0.000 2.387 249 L HA 0.382 4.722 4.340 -0.000 0.000 0.266 249 L C 0.409 177.396 176.870 0.196 0.000 1.059 249 L CA -0.596 54.400 54.840 0.259 0.000 0.801 249 L CB 0.346 42.637 42.059 0.388 0.000 1.223 249 L HN 0.350 nan 8.230 nan 0.000 0.456 250 H N 1.630 120.712 119.070 0.020 0.000 3.070 250 H HA 0.007 4.563 4.556 -0.000 0.000 0.313 250 H C -0.241 175.031 175.328 -0.093 0.000 0.997 250 H CA 0.236 56.157 56.048 -0.211 0.000 1.438 250 H CB 0.544 29.842 29.762 -0.773 0.000 1.455 250 H HN 0.295 nan 8.280 nan 0.000 0.575 251 Q N 5.091 124.652 119.800 -0.399 0.000 2.945 251 Q HA 0.143 4.483 4.340 -0.000 0.000 0.323 251 Q C 1.147 176.863 176.000 -0.474 0.000 1.188 251 Q CA 0.469 56.086 55.803 -0.309 0.000 0.929 251 Q CB -0.024 28.632 28.738 -0.138 0.000 1.531 251 Q HN 0.780 nan 8.270 nan 0.000 0.444 252 A N 0.864 123.308 122.820 -0.627 0.000 1.832 252 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 252 A C 1.177 178.658 177.584 -0.171 0.000 1.200 252 A CA 1.153 52.944 52.037 -0.409 0.000 0.610 252 A CB 0.212 19.128 19.000 -0.139 0.000 0.842 252 A HN 0.375 nan 8.150 nan 0.000 0.444 253 S N -2.505 113.169 115.700 -0.044 0.000 2.548 253 S HA 0.400 4.870 4.470 -0.000 0.000 0.276 253 S C 0.372 174.963 174.600 -0.014 0.000 1.129 253 S CA 0.028 58.214 58.200 -0.023 0.000 0.931 253 S CB 1.750 64.987 63.200 0.062 0.000 1.068 253 S HN 0.686 nan 8.310 nan 0.000 0.480 254 V N 5.823 125.702 119.914 -0.057 0.000 2.427 254 V HA -0.036 4.084 4.120 -0.000 0.000 0.248 254 V C 2.394 178.459 176.094 -0.048 0.000 1.051 254 V CA 1.871 64.137 62.300 -0.056 0.000 1.048 254 V CB -0.610 31.158 31.823 -0.092 0.000 0.666 254 V HN 0.923 nan 8.190 nan 0.000 0.456 255 R N -0.333 120.152 120.500 -0.025 0.000 2.127 255 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 255 R C 2.145 178.460 176.300 0.026 0.000 1.134 255 R CA 1.955 58.067 56.100 0.021 0.000 0.975 255 R CB -0.412 29.935 30.300 0.079 0.000 0.865 255 R HN 0.495 nan 8.270 nan 0.000 0.447 256 I N 0.487 121.068 120.570 0.018 0.000 2.202 256 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 256 I C 2.322 178.321 176.117 -0.196 0.000 1.091 256 I CA 1.326 62.523 61.300 -0.171 0.000 1.368 256 I CB -0.253 37.685 38.000 -0.104 0.000 1.058 256 I HN 0.109 nan 8.210 nan 0.000 0.410 257 I N 0.790 121.298 120.570 -0.104 0.000 2.226 257 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 257 I C 2.070 177.999 176.117 -0.313 0.000 1.100 257 I CA 1.364 62.579 61.300 -0.143 0.000 1.374 257 I CB -0.469 37.521 38.000 -0.017 0.000 1.057 257 I HN 0.240 nan 8.210 nan 0.000 0.413 258 D N 0.969 121.239 120.400 -0.216 0.000 2.104 258 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 258 D C 2.175 178.331 176.300 -0.240 0.000 0.994 258 D CA 1.149 55.018 54.000 -0.218 0.000 0.830 258 D CB -0.166 40.560 40.800 -0.123 0.000 0.959 258 D HN 0.164 nan 8.370 nan 0.000 0.452 259 K N 0.221 120.491 120.400 -0.216 0.000 2.217 259 K HA 0.032 4.352 4.320 -0.000 0.000 0.202 259 K C 2.289 178.733 176.600 -0.260 0.000 1.051 259 K CA 0.204 56.360 56.287 -0.217 0.000 0.952 259 K CB -0.030 32.326 32.500 -0.239 0.000 0.736 259 K HN 0.297 nan 8.250 nan 0.000 0.453 260 I N 0.724 121.105 120.570 -0.315 0.000 2.277 260 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 260 I C 2.381 178.305 176.117 -0.321 0.000 1.094 260 I CA 0.778 61.908 61.300 -0.284 0.000 1.393 260 I CB -0.352 37.513 38.000 -0.226 0.000 1.078 260 I HN 0.003 nan 8.210 nan 0.000 0.417 261 A N 0.951 123.381 122.820 -0.650 0.000 1.940 261 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 261 A C 2.402 179.825 177.584 -0.267 0.000 1.176 261 A CA 1.539 53.128 52.037 -0.747 0.000 0.631 261 A CB -0.547 17.834 19.000 -1.031 0.000 0.814 261 A HN 0.311 nan 8.150 nan 0.000 0.446 262 R N -0.715 119.647 120.500 -0.230 0.000 2.062 262 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 262 R C 2.413 178.656 176.300 -0.096 0.000 1.136 262 R CA 1.595 57.615 56.100 -0.133 0.000 0.948 262 R CB -0.377 29.849 30.300 -0.122 0.000 0.845 262 R HN 0.603 nan 8.270 nan 0.000 0.430 263 K N 0.126 120.460 120.400 -0.111 0.000 2.097 263 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 263 K C 1.996 178.566 176.600 -0.050 0.000 1.049 263 K CA 1.665 57.902 56.287 -0.084 0.000 0.933 263 K CB -0.123 32.311 32.500 -0.110 0.000 0.717 263 K HN 0.002 nan 8.250 nan 0.000 0.442 264 T N 0.213 114.744 114.554 -0.037 0.000 2.995 264 T HA -0.047 4.303 4.350 -0.000 0.000 0.269 264 T C -0.038 174.685 174.700 0.039 0.000 1.091 264 T CA 0.797 62.913 62.100 0.026 0.000 1.128 264 T CB 0.007 68.945 68.868 0.117 0.000 0.891 264 T HN 0.253 nan 8.240 nan 0.000 0.492 265 K N 0.537 120.947 120.400 0.017 0.000 3.167 265 K HA -0.130 4.190 4.320 -0.000 0.000 0.272 265 K C -0.515 176.118 176.600 0.055 0.000 1.137 265 K CA 0.465 56.764 56.287 0.020 0.000 0.800 265 K CB -2.544 29.963 32.500 0.011 0.000 1.253 265 K HN 0.508 nan 8.250 nan 0.000 0.497 266 I N 0.516 121.155 120.570 0.116 0.000 2.433 266 I HA 0.110 4.280 4.170 -0.000 0.000 0.292 266 I C 0.848 177.102 176.117 0.228 0.000 1.001 266 I CA -0.854 60.557 61.300 0.185 0.000 1.119 266 I CB 1.931 40.110 38.000 0.298 0.000 1.289 266 I HN 0.033 nan 8.210 nan 0.000 0.438 267 S N 4.191 119.972 115.700 0.135 0.000 2.885 267 S HA -0.107 4.363 4.470 -0.000 0.000 0.334 267 S C 1.382 176.115 174.600 0.221 0.000 1.224 267 S CA -0.020 58.245 58.200 0.110 0.000 1.080 267 S CB 0.049 63.274 63.200 0.041 0.000 0.801 267 S HN 0.629 nan 8.310 nan 0.000 0.510 268 R N 4.058 124.643 120.500 0.141 0.000 2.159 268 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 268 R C 1.524 177.970 176.300 0.242 0.000 1.131 268 R CA 2.250 58.441 56.100 0.150 0.000 0.982 268 R CB -0.403 29.892 30.300 -0.008 0.000 0.868 268 R HN 0.759 nan 8.270 nan 0.000 0.453 269 E N 0.143 120.437 120.200 0.156 0.000 2.333 269 E HA -0.147 4.203 4.350 -0.000 0.000 0.198 269 E C 1.377 178.091 176.600 0.189 0.000 1.007 269 E CA 1.275 57.762 56.400 0.144 0.000 0.845 269 E CB 0.004 29.755 29.700 0.085 0.000 0.766 269 E HN 0.419 nan 8.360 nan 0.000 0.507 270 K N -0.159 120.340 120.400 0.165 0.000 2.305 270 K HA 0.035 4.355 4.320 -0.000 0.000 0.199 270 K C -0.166 176.515 176.600 0.134 0.000 1.047 270 K CA 0.227 56.545 56.287 0.051 0.000 0.976 270 K CB 0.094 32.489 32.500 -0.176 0.000 0.765 270 K HN 0.110 nan 8.250 nan 0.000 0.474 271 F N 2.497 122.509 119.950 0.104 0.000 2.464 271 F HA 0.169 4.696 4.527 -0.000 0.000 0.353 271 F C 0.422 176.280 175.800 0.097 0.000 1.191 271 F CA -0.540 57.518 58.000 0.097 0.000 1.147 271 F CB -0.095 38.938 39.000 0.055 0.000 1.294 271 F HN -0.173 nan 8.300 nan 0.000 0.583 272 L N 3.296 124.645 121.223 0.210 0.000 2.410 272 L HA 0.274 4.614 4.340 -0.000 0.000 0.273 272 L C 0.591 177.529 176.870 0.113 0.000 1.152 272 L CA -0.000 54.919 54.840 0.132 0.000 0.855 272 L CB 0.489 42.576 42.059 0.047 0.000 1.129 272 L HN 0.468 nan 8.230 nan 0.000 0.463 273 T N 1.968 116.575 114.554 0.088 0.000 2.925 273 T HA 0.288 4.638 4.350 -0.000 0.000 0.285 273 T C 0.552 175.285 174.700 0.056 0.000 1.021 273 T CA -0.374 61.766 62.100 0.066 0.000 1.042 273 T CB 1.821 70.721 68.868 0.054 0.000 1.037 273 T HN 0.703 nan 8.240 nan 0.000 0.481 274 N N 0.314 119.048 118.700 0.057 0.000 2.026 274 N HA -0.022 4.718 4.740 -0.000 0.000 0.239 274 N C 2.068 177.661 175.510 0.137 0.000 1.283 274 N CA -0.018 53.098 53.050 0.110 0.000 0.816 274 N CB 0.181 38.725 38.487 0.096 0.000 1.263 274 N HN 0.556 nan 8.380 nan 0.000 0.470 275 M N 1.735 121.369 119.600 0.057 0.000 2.331 275 M HA -0.166 4.314 4.480 -0.000 0.000 0.260 275 M C 1.066 177.371 176.300 0.008 0.000 1.072 275 M CA 1.790 57.105 55.300 0.026 0.000 1.065 275 M CB -1.221 31.346 32.600 -0.055 0.000 1.392 275 M HN 0.096 nan 8.290 nan 0.000 0.427 276 D N 0.437 120.835 120.400 -0.003 0.000 2.263 276 D HA -0.176 4.464 4.640 -0.000 0.000 0.208 276 D C 1.344 177.622 176.300 -0.037 0.000 0.971 276 D CA 1.189 55.182 54.000 -0.012 0.000 0.867 276 D CB -0.248 40.563 40.800 0.019 0.000 0.929 276 D HN 0.377 nan 8.370 nan 0.000 0.492 277 K N -1.038 119.305 120.400 -0.094 0.000 2.370 277 K HA 0.086 4.406 4.320 -0.000 0.000 0.194 277 K C 0.836 177.085 176.600 -0.586 0.000 1.070 277 K CA 0.245 56.319 56.287 -0.355 0.000 0.998 277 K CB 0.296 32.482 32.500 -0.523 0.000 0.911 277 K HN 0.317 nan 8.250 nan 0.000 0.533 278 Y N -0.468 119.836 120.300 0.007 0.000 2.423 278 Y HA 0.260 4.810 4.550 -0.000 0.000 0.257 278 Y C 1.214 177.126 175.900 0.020 0.000 1.087 278 Y CA 0.048 58.159 58.100 0.018 0.000 1.258 278 Y CB 0.723 39.190 38.460 0.011 0.000 1.237 278 Y HN 0.131 nan 8.280 nan 0.000 0.517 279 G N 1.567 110.430 108.800 0.105 0.000 2.601 279 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.252 279 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.252 279 G C -0.472 174.414 174.900 -0.023 0.000 1.294 279 G CA -0.228 44.881 45.100 0.016 0.000 0.912 279 G HN 0.283 nan 8.290 nan 0.000 0.574 280 N N 1.398 120.010 118.700 -0.147 0.000 2.401 280 N HA 0.374 5.114 4.740 -0.000 0.000 0.255 280 N C 1.330 176.890 175.510 0.084 0.000 1.110 280 N CA 0.768 53.690 53.050 -0.213 0.000 0.949 280 N CB 0.533 38.599 38.487 -0.702 0.000 1.110 280 N HN 0.953 nan 8.380 nan 0.000 0.490 281 T N 0.022 114.697 114.554 0.201 0.000 3.174 281 T HA 0.146 4.496 4.350 -0.000 0.000 0.269 281 T C 1.003 175.973 174.700 0.449 0.000 1.017 281 T CA 0.098 62.410 62.100 0.354 0.000 0.899 281 T CB -0.089 68.907 68.868 0.212 0.000 1.077 281 T HN 0.423 nan 8.240 nan 0.000 0.552 282 S N 2.030 118.046 115.700 0.526 0.000 4.150 282 S HA -0.402 4.068 4.470 -0.000 0.000 0.551 282 S C 1.878 176.604 174.600 0.210 0.000 1.874 282 S CA 2.078 60.550 58.200 0.454 0.000 4.241 282 S CB -1.721 61.880 63.200 0.669 0.000 0.292 282 S HN 1.534 nan 8.310 nan 0.000 0.469 283 A N 1.001 123.923 122.820 0.169 0.000 2.172 283 A HA 0.481 4.801 4.320 -0.000 0.000 0.216 283 A C 2.202 179.843 177.584 0.096 0.000 1.154 283 A CA 1.996 54.105 52.037 0.120 0.000 0.701 283 A CB -0.933 18.137 19.000 0.117 0.000 0.789 283 A HN 1.584 nan 8.150 nan 0.000 0.465 284 A N -0.212 122.658 122.820 0.083 0.000 2.220 284 A HA 0.221 4.541 4.320 -0.000 0.000 0.211 284 A C 2.224 179.761 177.584 -0.079 0.000 1.176 284 A CA 1.129 53.154 52.037 -0.020 0.000 0.834 284 A CB -0.552 18.460 19.000 0.020 0.000 0.868 284 A HN 0.791 nan 8.150 nan 0.000 0.488 285 S N 1.067 116.778 115.700 0.020 0.000 2.359 285 S HA -0.220 4.250 4.470 -0.000 0.000 0.223 285 S C 1.839 176.387 174.600 -0.087 0.000 1.039 285 S CA 1.679 59.874 58.200 -0.008 0.000 1.042 285 S CB -0.828 62.431 63.200 0.098 0.000 0.915 285 S HN 0.473 nan 8.310 nan 0.000 0.439 286 I N 2.942 123.465 120.570 -0.079 0.000 2.202 286 I HA -0.064 4.106 4.170 -0.000 0.000 0.242 286 I C -0.383 175.559 176.117 -0.293 0.000 1.091 286 I CA 1.136 62.366 61.300 -0.118 0.000 1.368 286 I CB -1.387 36.616 38.000 0.005 0.000 1.058 286 I HN 0.339 nan 8.210 nan 0.000 0.410 287 P HA -0.108 nan 4.420 nan 0.000 0.221 287 P C 1.851 178.953 177.300 -0.330 0.000 1.150 287 P CA 1.497 64.219 63.100 -0.631 0.000 0.800 287 P CB 0.022 31.105 31.700 -1.030 0.000 0.787 288 I N -0.617 119.773 120.570 -0.300 0.000 2.252 288 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 288 I C 2.480 178.450 176.117 -0.246 0.000 1.102 288 I CA 0.866 61.987 61.300 -0.298 0.000 1.385 288 I CB -0.675 37.066 38.000 -0.432 0.000 1.064 288 I HN -0.089 nan 8.210 nan 0.000 0.414 289 L N 0.693 121.796 121.223 -0.199 0.000 2.083 289 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 289 L C 2.188 178.996 176.870 -0.103 0.000 1.083 289 L CA 1.706 56.474 54.840 -0.120 0.000 0.752 289 L CB -0.617 41.398 42.059 -0.073 0.000 0.899 289 L HN 0.173 nan 8.230 nan 0.000 0.433 290 L N -0.228 120.926 121.223 -0.115 0.000 2.005 290 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 290 L C 2.184 179.006 176.870 -0.081 0.000 1.072 290 L CA 2.295 57.084 54.840 -0.086 0.000 0.744 290 L CB -1.144 40.875 42.059 -0.068 0.000 0.895 290 L HN 0.476 nan 8.230 nan 0.000 0.433 291 D N -0.612 119.732 120.400 -0.093 0.000 2.123 291 D HA -0.242 4.398 4.640 -0.000 0.000 0.196 291 D C 2.057 178.320 176.300 -0.062 0.000 0.992 291 D CA 1.601 55.559 54.000 -0.069 0.000 0.833 291 D CB -0.077 40.678 40.800 -0.075 0.000 0.954 291 D HN 0.536 nan 8.370 nan 0.000 0.455 292 E N -0.622 119.533 120.200 -0.075 0.000 2.118 292 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 292 E C 2.020 178.591 176.600 -0.048 0.000 0.992 292 E CA 0.933 57.304 56.400 -0.048 0.000 0.804 292 E CB -0.143 29.535 29.700 -0.037 0.000 0.741 292 E HN 0.393 nan 8.360 nan 0.000 0.458 293 A N 0.443 123.220 122.820 -0.072 0.000 1.929 293 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 293 A C 2.388 179.915 177.584 -0.096 0.000 1.176 293 A CA 0.818 52.794 52.037 -0.102 0.000 0.628 293 A CB -0.357 18.553 19.000 -0.150 0.000 0.816 293 A HN 0.117 nan 8.150 nan 0.000 0.444 294 V N 0.026 119.896 119.914 -0.074 0.000 2.307 294 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 294 V C 2.524 178.595 176.094 -0.040 0.000 1.045 294 V CA 2.279 64.546 62.300 -0.054 0.000 1.024 294 V CB -0.648 31.152 31.823 -0.037 0.000 0.651 294 V HN 0.769 nan 8.190 nan 0.000 0.449 295 E N 0.470 120.650 120.200 -0.033 0.000 2.058 295 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 295 E C 1.930 178.518 176.600 -0.020 0.000 0.997 295 E CA 1.621 58.009 56.400 -0.021 0.000 0.801 295 E CB -0.128 29.563 29.700 -0.016 0.000 0.746 295 E HN 0.592 nan 8.360 nan 0.000 0.450 296 N N -0.470 118.214 118.700 -0.026 0.000 2.453 296 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 296 N C 1.248 176.742 175.510 -0.027 0.000 1.041 296 N CA 1.228 54.264 53.050 -0.023 0.000 0.900 296 N CB 0.380 38.851 38.487 -0.026 0.000 0.961 296 N HN 0.429 nan 8.380 nan 0.000 0.443 297 G N -0.441 108.337 108.800 -0.037 0.000 2.176 297 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.253 297 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.253 297 G C 1.138 176.007 174.900 -0.052 0.000 0.979 297 G CA 0.858 45.938 45.100 -0.033 0.000 0.641 297 G HN 0.339 nan 8.290 nan 0.000 0.530 298 T N 0.346 114.844 114.554 -0.093 0.000 2.788 298 T HA 0.140 4.490 4.350 -0.000 0.000 0.268 298 T C 1.200 175.758 174.700 -0.236 0.000 1.044 298 T CA 1.314 63.312 62.100 -0.169 0.000 1.139 298 T CB 0.024 68.736 68.868 -0.260 0.000 0.867 298 T HN 0.413 nan 8.240 nan 0.000 0.454 299 L N 0.640 121.744 121.223 -0.199 0.000 2.334 299 L HA 0.634 4.974 4.340 -0.000 0.000 0.273 299 L C -0.863 175.970 176.870 -0.062 0.000 1.013 299 L CA -0.943 53.809 54.840 -0.147 0.000 0.816 299 L CB 2.093 44.054 42.059 -0.162 0.000 1.278 299 L HN 0.067 nan 8.230 nan 0.000 0.431 300 I N 2.933 123.489 120.570 -0.023 0.000 2.534 300 I HA 0.276 4.446 4.170 -0.000 0.000 0.286 300 I C -0.459 175.664 176.117 0.009 0.000 1.094 300 I CA -0.476 60.821 61.300 -0.005 0.000 1.055 300 I CB 1.985 39.989 38.000 0.005 0.000 1.225 300 I HN 0.370 nan 8.210 nan 0.000 0.435 301 L N 5.817 127.047 121.223 0.011 0.000 2.490 301 L HA 0.266 4.606 4.340 -0.000 0.000 0.274 301 L C 1.437 178.329 176.870 0.037 0.000 1.201 301 L CA 0.808 55.663 54.840 0.026 0.000 0.869 301 L CB 0.195 42.266 42.059 0.021 0.000 1.123 301 L HN 1.060 nan 8.230 nan 0.000 0.484 302 G N 1.270 110.105 108.800 0.058 0.000 2.258 302 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.233 302 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.233 302 G C 1.094 176.016 174.900 0.037 0.000 1.006 302 G CA 0.568 45.704 45.100 0.060 0.000 0.620 302 G HN 0.738 nan 8.290 nan 0.000 0.511 303 S N 0.041 115.759 115.700 0.030 0.000 2.442 303 S HA 0.016 4.486 4.470 -0.000 0.000 0.236 303 S C 1.384 175.992 174.600 0.013 0.000 1.007 303 S CA 1.848 60.061 58.200 0.023 0.000 0.965 303 S CB -0.246 62.971 63.200 0.029 0.000 0.773 303 S HN 1.321 nan 8.310 nan 0.000 0.504 304 Q N -0.436 119.368 119.800 0.006 0.000 2.493 304 Q HA -0.189 4.151 4.340 -0.000 0.000 0.260 304 Q C -0.765 175.226 176.000 -0.015 0.000 0.905 304 Q CA 0.676 56.464 55.803 -0.024 0.000 1.140 304 Q CB -1.783 26.931 28.738 -0.040 0.000 1.435 304 Q HN 0.778 nan 8.270 nan 0.000 0.581 305 Q N 0.630 120.439 119.800 0.015 0.000 2.337 305 Q HA 0.156 4.496 4.340 -0.000 0.000 0.270 305 Q C -0.123 175.888 176.000 0.019 0.000 1.002 305 Q CA 0.273 56.099 55.803 0.039 0.000 0.888 305 Q CB 0.597 29.397 28.738 0.104 0.000 1.222 305 Q HN 0.094 nan 8.270 nan 0.000 0.400 306 R N 1.988 122.491 120.500 0.004 0.000 2.242 306 R HA 0.234 4.574 4.340 -0.000 0.000 0.334 306 R C -0.975 175.329 176.300 0.008 0.000 1.071 306 R CA -0.120 55.971 56.100 -0.015 0.000 0.922 306 R CB 0.350 30.630 30.300 -0.033 0.000 1.023 306 R HN 0.333 nan 8.270 nan 0.000 0.458 307 V N 3.793 123.713 119.914 0.010 0.000 2.680 307 V HA 0.416 4.536 4.120 -0.000 0.000 0.309 307 V C -0.466 175.635 176.094 0.011 0.000 1.052 307 V CA -0.897 61.422 62.300 0.032 0.000 0.908 307 V CB 2.142 33.991 31.823 0.043 0.000 1.001 307 V HN 0.424 nan 8.190 nan 0.000 0.431 308 V N 6.069 125.992 119.914 0.014 0.000 2.540 308 V HA 0.642 4.762 4.120 -0.000 0.000 0.302 308 V C -1.026 175.105 176.094 0.062 0.000 1.035 308 V CA -0.438 61.880 62.300 0.029 0.000 0.873 308 V CB 1.756 33.584 31.823 0.008 0.000 0.992 308 V HN 0.746 nan 8.190 nan 0.000 0.428 309 L N 6.732 128.021 121.223 0.111 0.000 2.298 309 L HA 0.692 5.032 4.340 -0.000 0.000 0.284 309 L C -0.063 176.925 176.870 0.196 0.000 1.013 309 L CA -0.334 54.603 54.840 0.162 0.000 0.824 309 L CB 1.886 44.075 42.059 0.216 0.000 1.221 309 L HN 0.851 nan 8.230 nan 0.000 0.418 310 T N -0.254 114.432 114.554 0.220 0.000 2.881 310 T HA 0.784 5.134 4.350 -0.000 0.000 0.290 310 T C -0.183 174.719 174.700 0.337 0.000 1.000 310 T CA -0.617 61.655 62.100 0.286 0.000 0.978 310 T CB 2.017 71.060 68.868 0.293 0.000 0.997 310 T HN 0.644 nan 8.240 nan 0.000 0.443 311 G N 2.126 111.131 108.800 0.342 0.000 2.537 311 G HA2 0.862 4.822 3.960 -0.000 0.000 0.308 311 G HA3 0.862 4.822 3.960 -0.000 0.000 0.308 311 G C -1.324 173.800 174.900 0.372 0.000 1.237 311 G CA -1.246 43.978 45.100 0.208 0.000 0.968 311 G HN 1.113 nan 8.290 nan 0.000 0.481 312 F N -1.684 118.392 119.950 0.211 0.000 2.708 312 F HA 0.836 5.363 4.527 -0.000 0.000 0.309 312 F C 0.147 176.093 175.800 0.243 0.000 1.120 312 F CA -0.487 57.713 58.000 0.333 0.000 0.978 312 F CB 1.254 40.439 39.000 0.309 0.000 1.283 312 F HN 1.398 nan 8.300 nan 0.000 0.439 313 G N 0.340 109.431 108.800 0.485 0.000 2.491 313 G HA2 0.468 4.428 3.960 -0.000 0.000 0.183 313 G HA3 0.468 4.428 3.960 -0.000 0.000 0.183 313 G C -0.192 174.809 174.900 0.167 0.000 1.221 313 G CA -0.101 45.168 45.100 0.282 0.000 0.996 313 G HN 1.535 nan 8.290 nan 0.000 0.474 314 G N -0.143 108.729 108.800 0.120 0.000 2.115 314 G HA2 0.476 4.436 3.960 -0.000 0.000 0.244 314 G HA3 0.476 4.436 3.960 -0.000 0.000 0.244 314 G C 1.140 176.103 174.900 0.106 0.000 1.105 314 G CA 2.038 47.204 45.100 0.109 0.000 0.893 314 G HN 2.277 nan 8.290 nan 0.000 0.443 315 G N 1.621 110.499 108.800 0.129 0.000 3.957 315 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.131 315 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.131 315 G C -0.060 174.958 174.900 0.197 0.000 2.236 315 G CA -0.360 44.833 45.100 0.155 0.000 1.096 315 G HN 0.736 nan 8.290 nan 0.000 0.322 316 L N 2.976 124.286 121.223 0.145 0.000 2.426 316 L HA 0.618 4.958 4.340 -0.000 0.000 0.271 316 L C 1.002 178.072 176.870 0.333 0.000 1.169 316 L CA 0.623 55.527 54.840 0.106 0.000 0.836 316 L CB 1.133 43.071 42.059 -0.203 0.000 1.112 316 L HN 0.721 nan 8.230 nan 0.000 0.465 317 T N -0.940 113.850 114.554 0.394 0.000 2.906 317 T HA 0.829 5.179 4.350 -0.000 0.000 0.295 317 T C -1.098 174.033 174.700 0.718 0.000 1.061 317 T CA -0.790 61.555 62.100 0.408 0.000 1.000 317 T CB 1.792 70.658 68.868 -0.003 0.000 1.103 317 T HN 0.726 nan 8.240 nan 0.000 0.486 318 W N -0.371 121.128 121.300 0.332 0.000 3.319 318 W HA 0.673 5.333 4.660 -0.000 0.000 0.300 318 W C -1.092 175.653 176.519 0.378 0.000 1.244 318 W CA -0.686 56.882 57.345 0.372 0.000 1.193 318 W CB 0.477 30.195 29.460 0.430 0.000 1.359 318 W HN 1.230 nan 8.180 nan 0.000 0.568 319 G N 1.043 110.095 108.800 0.421 0.000 2.442 319 G HA2 0.546 4.506 3.960 -0.000 0.000 0.296 319 G HA3 0.546 4.506 3.960 -0.000 0.000 0.296 319 G C -1.843 173.219 174.900 0.269 0.000 1.564 319 G CA -0.774 44.469 45.100 0.238 0.000 0.828 319 G HN 0.720 nan 8.290 nan 0.000 0.571 320 S N -0.668 115.146 115.700 0.191 0.000 2.600 320 S HA 0.822 5.292 4.470 -0.000 0.000 0.300 320 S C -0.645 174.037 174.600 0.136 0.000 1.087 320 S CA -0.696 57.610 58.200 0.177 0.000 0.965 320 S CB 1.653 64.949 63.200 0.161 0.000 1.089 320 S HN 0.583 nan 8.310 nan 0.000 0.496 321 L N 2.491 123.798 121.223 0.140 0.000 2.404 321 L HA 0.489 4.829 4.340 -0.000 0.000 0.272 321 L C -1.345 175.585 176.870 0.101 0.000 0.980 321 L CA -0.774 54.150 54.840 0.140 0.000 0.836 321 L CB 1.574 43.751 42.059 0.196 0.000 1.238 321 L HN 0.422 nan 8.230 nan 0.000 0.408 322 L N 6.488 127.757 121.223 0.076 0.000 2.260 322 L HA 0.618 4.958 4.340 -0.000 0.000 0.289 322 L C -0.774 176.095 176.870 -0.001 0.000 1.057 322 L CA -0.180 54.679 54.840 0.031 0.000 0.811 322 L CB 0.863 42.935 42.059 0.022 0.000 1.184 322 L HN 0.456 nan 8.230 nan 0.000 0.429 323 L N 2.310 123.497 121.223 -0.060 0.000 2.409 323 L HA 0.750 5.090 4.340 -0.000 0.000 0.255 323 L C -0.303 176.487 176.870 -0.133 0.000 1.027 323 L CA -0.723 54.013 54.840 -0.173 0.000 0.834 323 L CB 1.469 43.260 42.059 -0.447 0.000 1.426 323 L HN 0.406 nan 8.230 nan 0.000 0.411 324 T N 1.358 115.825 114.554 -0.144 0.000 2.756 324 T HA 0.654 5.004 4.350 -0.000 0.000 0.290 324 T C -0.013 174.669 174.700 -0.029 0.000 0.985 324 T CA -0.249 61.794 62.100 -0.095 0.000 0.955 324 T CB 0.096 68.875 68.868 -0.148 0.000 0.930 324 T HN 0.562 nan 8.240 nan 0.000 0.451 325 L N 0.000 121.220 121.223 -0.005 0.000 2.949 325 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 325 L CA 0.000 54.861 54.840 0.035 0.000 0.813 325 L CB 0.000 42.068 42.059 0.015 0.000 0.961 325 L HN 0.000 nan 8.230 nan 0.000 0.502