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 3abw_1_D DATA FIRST_RESID 18 DATA SEQUENCE EVTQRELFEF VLNDPLLASS LYINIALAGL SILLFVFMTR GLDDPRAKLI DATA SEQUENCE AVSTILVPVV SIASYTGLAS GLTISVLEMP AGHFAEGSSV MLGGEEVDGV DATA SEQUENCE VTMWGRYLTW ALSTPMILLA LGLLAGSNAT KLFTAITFDI AMCVTGLAAA DATA SEQUENCE LTTSSHLMRW FWYAISCACF IVVLYILLVE WAQDAKAAGT ADIFSTLKLL DATA SEQUENCE TVVMWLGYPI VWALGVEGVA VLPVGYTSWA YSALDIVAKY IFAFLLLNYL DATA SEQUENCE TSNEGVVSG 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 18 E HA 0.000 nan 4.350 nan 0.000 0.291 18 E C 0.000 176.600 176.600 -0.000 0.000 1.382 18 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 18 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 19 V N 3.132 123.045 119.914 -0.003 0.000 2.715 19 V HA 0.204 4.332 4.120 0.013 0.000 0.299 19 V C 1.076 177.176 176.094 0.011 0.000 1.054 19 V CA 0.454 62.754 62.300 -0.000 0.000 1.077 19 V CB 0.989 32.802 31.823 -0.017 0.000 0.972 19 V HN 0.291 nan 8.190 nan 0.000 0.484 20 T N 1.316 115.882 114.554 0.020 0.000 2.902 20 T HA 0.257 4.614 4.350 0.013 0.000 0.280 20 T C 0.754 175.478 174.700 0.040 0.000 0.992 20 T CA -0.395 61.721 62.100 0.027 0.000 1.015 20 T CB 1.468 70.353 68.868 0.028 0.000 1.044 20 T HN 0.628 nan 8.240 nan 0.000 0.520 21 Q N -0.208 119.615 119.800 0.037 0.000 2.084 21 Q HA -0.148 4.200 4.340 0.013 0.000 0.202 21 Q C 2.390 178.443 176.000 0.089 0.000 0.978 21 Q CA 1.273 57.105 55.803 0.048 0.000 0.844 21 Q CB -0.082 28.667 28.738 0.019 0.000 0.898 21 Q HN 0.701 nan 8.270 nan 0.000 0.426 22 R N 1.050 121.589 120.500 0.066 0.000 2.083 22 R HA -0.181 4.166 4.340 0.013 0.000 0.237 22 R C 1.646 178.062 176.300 0.194 0.000 1.137 22 R CA 2.242 58.407 56.100 0.107 0.000 0.951 22 R CB -0.308 30.025 30.300 0.054 0.000 0.851 22 R HN 0.327 nan 8.270 nan 0.000 0.434 23 E N -0.441 119.838 120.200 0.132 0.000 2.118 23 E HA -0.178 4.179 4.350 0.013 0.000 0.195 23 E C 1.750 178.455 176.600 0.174 0.000 0.992 23 E CA 1.245 57.726 56.400 0.135 0.000 0.804 23 E CB -0.119 29.630 29.700 0.082 0.000 0.741 23 E HN 0.148 nan 8.360 nan 0.000 0.458 24 L N -0.170 121.141 121.223 0.147 0.000 2.109 24 L HA -0.090 4.258 4.340 0.013 0.000 0.207 24 L C 2.000 179.020 176.870 0.249 0.000 1.086 24 L CA 1.358 56.286 54.840 0.147 0.000 0.760 24 L CB -0.762 41.333 42.059 0.061 0.000 0.910 24 L HN 0.141 nan 8.230 nan 0.000 0.437 25 F N 1.422 121.427 119.950 0.092 0.000 2.075 25 F HA -0.254 4.278 4.527 0.010 0.000 0.297 25 F C 2.385 178.253 175.800 0.114 0.000 1.113 25 F CA 1.974 60.028 58.000 0.090 0.000 1.218 25 F CB -0.140 38.896 39.000 0.060 0.000 0.984 25 F HN 0.332 nan 8.300 nan 0.000 0.472 26 E N -0.550 119.728 120.200 0.130 0.000 2.347 26 E HA -0.227 4.130 4.350 0.013 0.000 0.196 26 E C 2.087 178.681 176.600 -0.009 0.000 1.008 26 E CA 1.060 57.445 56.400 -0.025 0.000 0.852 26 E CB -1.049 28.720 29.700 0.115 0.000 0.783 26 E HN 0.608 nan 8.360 nan 0.000 0.505 27 F N 2.258 122.186 119.950 -0.037 0.000 2.146 27 F HA -0.148 4.386 4.527 0.012 0.000 0.298 27 F C 2.015 177.781 175.800 -0.056 0.000 1.096 27 F CA 1.050 59.033 58.000 -0.028 0.000 1.275 27 F CB -0.068 38.930 39.000 -0.003 0.000 1.008 27 F HN -0.187 nan 8.300 nan 0.000 0.480 28 V N 1.497 121.399 119.914 -0.020 0.000 2.392 28 V HA -0.237 3.890 4.120 0.013 0.000 0.249 28 V C 1.591 177.552 176.094 -0.221 0.000 1.059 28 V CA 1.161 63.391 62.300 -0.117 0.000 1.051 28 V CB -0.785 31.015 31.823 -0.038 0.000 0.658 28 V HN 0.149 nan 8.190 nan 0.000 0.455 29 L N 0.344 121.415 121.223 -0.254 0.000 2.479 29 L HA 0.252 4.599 4.340 0.013 0.000 0.248 29 L C 1.399 178.137 176.870 -0.220 0.000 1.205 29 L CA -0.017 54.680 54.840 -0.239 0.000 0.817 29 L CB -0.074 41.822 42.059 -0.272 0.000 1.162 29 L HN 0.296 nan 8.230 nan 0.000 0.486 30 N N -0.575 118.023 118.700 -0.170 0.000 2.929 30 N HA -0.207 4.541 4.740 0.013 0.000 0.234 30 N C -0.210 175.197 175.510 -0.173 0.000 0.908 30 N CA 1.452 54.413 53.050 -0.147 0.000 0.993 30 N CB -1.041 37.364 38.487 -0.137 0.000 1.075 30 N HN 0.722 nan 8.380 nan 0.000 0.603 31 D N -0.006 120.267 120.400 -0.212 0.000 2.404 31 D HA 0.344 4.991 4.640 0.013 0.000 0.267 31 D C -1.753 174.478 176.300 -0.115 0.000 1.194 31 D CA -1.978 51.901 54.000 -0.201 0.000 0.910 31 D CB 1.194 41.782 40.800 -0.355 0.000 1.090 31 D HN -0.070 nan 8.370 nan 0.000 0.511 32 P HA -0.185 nan 4.420 nan 0.000 0.217 32 P C 1.830 179.163 177.300 0.055 0.000 1.162 32 P CA 1.039 64.129 63.100 -0.017 0.000 0.901 32 P CB 0.407 32.095 31.700 -0.020 0.000 0.793 33 L N -1.463 119.794 121.223 0.056 0.000 1.989 33 L HA -0.179 4.169 4.340 0.013 0.000 0.211 33 L C 2.515 179.472 176.870 0.145 0.000 1.071 33 L CA 1.269 56.218 54.840 0.182 0.000 0.749 33 L CB -0.979 41.095 42.059 0.026 0.000 0.890 33 L HN 0.063 nan 8.230 nan 0.000 0.431 34 L N -0.120 121.111 121.223 0.013 0.000 2.027 34 L HA -0.172 4.175 4.340 0.013 0.000 0.206 34 L C 2.704 179.531 176.870 -0.071 0.000 1.074 34 L CA 2.190 57.003 54.840 -0.046 0.000 0.745 34 L CB -0.955 41.079 42.059 -0.042 0.000 0.898 34 L HN 0.247 nan 8.230 nan 0.000 0.433 35 A N -0.041 122.763 122.820 -0.026 0.000 1.877 35 A HA -0.226 4.102 4.320 0.013 0.000 0.216 35 A C 2.478 180.127 177.584 0.108 0.000 1.186 35 A CA 2.334 54.409 52.037 0.063 0.000 0.620 35 A CB -0.850 18.159 19.000 0.016 0.000 0.822 35 A HN 0.687 nan 8.150 nan 0.000 0.443 36 S N 0.613 116.354 115.700 0.068 0.000 2.382 36 S HA -0.187 4.291 4.470 0.013 0.000 0.228 36 S C 2.098 176.578 174.600 -0.201 0.000 1.027 36 S CA 1.769 60.033 58.200 0.108 0.000 0.991 36 S CB -1.050 62.352 63.200 0.337 0.000 0.823 36 S HN 0.988 nan 8.310 nan 0.000 0.469 37 S N 1.425 116.693 115.700 -0.720 0.000 2.442 37 S HA 0.019 4.497 4.470 0.013 0.000 0.236 37 S C 1.627 175.815 174.600 -0.686 0.000 1.007 37 S CA 0.822 58.112 58.200 -1.516 0.000 0.965 37 S CB -0.511 61.723 63.200 -1.611 0.000 0.773 37 S HN 0.330 nan 8.310 nan 0.000 0.504 38 L N -0.013 121.001 121.223 -0.348 0.000 2.185 38 L HA 0.350 4.698 4.340 0.013 0.000 0.198 38 L C 2.320 179.011 176.870 -0.300 0.000 1.079 38 L CA 1.268 55.981 54.840 -0.212 0.000 0.780 38 L CB -1.633 40.319 42.059 -0.178 0.000 0.955 38 L HN 0.222 nan 8.230 nan 0.000 0.462 39 Y N -0.666 119.545 120.300 -0.149 0.000 2.274 39 Y HA -0.204 4.350 4.550 0.007 0.000 0.290 39 Y C 2.477 178.288 175.900 -0.148 0.000 1.145 39 Y CA 0.756 58.789 58.100 -0.113 0.000 1.203 39 Y CB -0.328 38.088 38.460 -0.073 0.000 0.984 39 Y HN 0.077 nan 8.280 nan 0.000 0.533 40 I N 0.171 120.712 120.570 -0.047 0.000 2.286 40 I HA -0.314 3.864 4.170 0.013 0.000 0.248 40 I C 1.554 177.570 176.117 -0.168 0.000 1.115 40 I CA 1.597 62.860 61.300 -0.062 0.000 1.392 40 I CB -1.119 36.881 38.000 0.001 0.000 1.065 40 I HN 0.388 nan 8.210 nan 0.000 0.418 41 N N 0.251 118.721 118.700 -0.384 0.000 2.446 41 N HA 0.041 4.789 4.740 0.013 0.000 0.179 41 N C 1.939 177.234 175.510 -0.359 0.000 1.054 41 N CA 0.212 52.970 53.050 -0.486 0.000 0.905 41 N CB 0.338 38.128 38.487 -1.162 0.000 0.973 41 N HN 0.270 nan 8.380 nan 0.000 0.448 42 I N 0.894 121.307 120.570 -0.262 0.000 2.252 42 I HA -0.202 3.976 4.170 0.013 0.000 0.245 42 I C 2.415 178.475 176.117 -0.096 0.000 1.102 42 I CA 0.701 61.937 61.300 -0.106 0.000 1.385 42 I CB -0.182 37.779 38.000 -0.065 0.000 1.064 42 I HN 0.144 nan 8.210 nan 0.000 0.414 43 A N 0.868 123.632 122.820 -0.094 0.000 1.872 43 A HA -0.091 4.236 4.320 0.013 0.000 0.214 43 A C 2.268 179.759 177.584 -0.155 0.000 1.187 43 A CA 1.064 53.050 52.037 -0.085 0.000 0.614 43 A CB -0.773 18.200 19.000 -0.044 0.000 0.826 43 A HN 0.329 nan 8.150 nan 0.000 0.442 44 L N -0.679 120.420 121.223 -0.208 0.000 2.083 44 L HA -0.202 4.146 4.340 0.013 0.000 0.209 44 L C 3.057 179.578 176.870 -0.582 0.000 1.083 44 L CA 1.054 55.697 54.840 -0.328 0.000 0.752 44 L CB -0.526 41.368 42.059 -0.275 0.000 0.899 44 L HN 0.466 nan 8.230 nan 0.000 0.433 45 A N 0.174 122.657 122.820 -0.562 0.000 1.898 45 A HA -0.070 4.258 4.320 0.013 0.000 0.216 45 A C 2.396 179.821 177.584 -0.265 0.000 1.181 45 A CA 1.529 53.268 52.037 -0.497 0.000 0.620 45 A CB -1.065 17.866 19.000 -0.115 0.000 0.819 45 A HN 0.424 nan 8.150 nan 0.000 0.442 46 G N -0.268 108.422 108.800 -0.183 0.000 2.402 46 G HA2 -0.067 3.901 3.960 0.013 0.000 0.216 46 G HA3 -0.067 3.901 3.960 0.013 0.000 0.216 46 G C 1.341 176.149 174.900 -0.153 0.000 1.162 46 G CA 1.114 46.142 45.100 -0.120 0.000 0.777 46 G HN 0.343 nan 8.290 nan 0.000 0.539 47 L N 1.288 122.398 121.223 -0.188 0.000 2.083 47 L HA 0.020 4.368 4.340 0.013 0.000 0.209 47 L C 3.078 179.772 176.870 -0.295 0.000 1.083 47 L CA 1.474 56.205 54.840 -0.182 0.000 0.752 47 L CB -0.713 41.249 42.059 -0.161 0.000 0.899 47 L HN 0.136 nan 8.230 nan 0.000 0.433 48 S N -0.487 114.945 115.700 -0.447 0.000 2.356 48 S HA -0.110 4.368 4.470 0.013 0.000 0.223 48 S C 2.020 176.014 174.600 -1.010 0.000 1.032 48 S CA 1.237 58.930 58.200 -0.844 0.000 1.005 48 S CB -0.303 62.489 63.200 -0.679 0.000 0.867 48 S HN 0.333 nan 8.310 nan 0.000 0.449 49 I N 1.569 121.884 120.570 -0.425 0.000 2.163 49 I HA -0.227 3.951 4.170 0.013 0.000 0.243 49 I C 2.117 178.159 176.117 -0.126 0.000 1.085 49 I CA 1.197 62.402 61.300 -0.158 0.000 1.347 49 I CB -0.522 37.450 38.000 -0.046 0.000 1.044 49 I HN 0.238 nan 8.210 nan 0.000 0.408 50 L N -0.114 121.041 121.223 -0.113 0.000 2.017 50 L HA -0.240 4.107 4.340 0.013 0.000 0.208 50 L C 2.642 179.589 176.870 0.128 0.000 1.073 50 L CA 1.122 55.969 54.840 0.013 0.000 0.745 50 L CB -0.659 41.447 42.059 0.078 0.000 0.894 50 L HN 0.284 nan 8.230 nan 0.000 0.432 51 L N -0.534 120.696 121.223 0.012 0.000 2.012 51 L HA -0.222 4.126 4.340 0.013 0.000 0.210 51 L C 2.419 179.453 176.870 0.274 0.000 1.073 51 L CA 1.887 56.804 54.840 0.128 0.000 0.748 51 L CB -0.602 41.453 42.059 -0.007 0.000 0.891 51 L HN -0.004 nan 8.230 nan 0.000 0.431 52 F N -0.837 119.203 119.950 0.149 0.000 2.134 52 F HA -0.145 4.394 4.527 0.020 0.000 0.299 52 F C 2.560 178.386 175.800 0.043 0.000 1.097 52 F CA 1.152 59.213 58.000 0.101 0.000 1.264 52 F CB -1.661 37.394 39.000 0.091 0.000 1.001 52 F HN -0.076 nan 8.300 nan 0.000 0.479 53 V N -0.656 119.349 119.914 0.152 0.000 2.407 53 V HA -0.292 3.836 4.120 0.013 0.000 0.248 53 V C 2.266 178.291 176.094 -0.114 0.000 1.055 53 V CA 1.685 63.949 62.300 -0.059 0.000 1.049 53 V CB -0.856 30.812 31.823 -0.259 0.000 0.662 53 V HN 0.187 nan 8.190 nan 0.000 0.455 54 F N -1.209 118.794 119.950 0.088 0.000 2.293 54 F HA -0.034 4.493 4.527 -0.001 0.000 0.297 54 F C 2.358 178.201 175.800 0.071 0.000 1.089 54 F CA 1.049 59.089 58.000 0.066 0.000 1.377 54 F CB -0.290 38.743 39.000 0.055 0.000 1.051 54 F HN 0.059 nan 8.300 nan 0.000 0.511 55 M N -0.449 119.312 119.600 0.268 0.000 2.296 55 M HA -0.107 4.380 4.480 0.013 0.000 0.265 55 M C 1.673 178.027 176.300 0.090 0.000 1.064 55 M CA 1.767 57.171 55.300 0.174 0.000 1.109 55 M CB -0.473 32.236 32.600 0.181 0.000 1.396 55 M HN 0.116 nan 8.290 nan 0.000 0.430 56 T N -2.449 112.153 114.554 0.080 0.000 3.145 56 T HA 0.158 4.515 4.350 0.013 0.000 0.255 56 T C 1.337 176.050 174.700 0.023 0.000 1.039 56 T CA -0.538 61.580 62.100 0.030 0.000 0.928 56 T CB -0.286 68.593 68.868 0.017 0.000 1.029 56 T HN 0.457 nan 8.240 nan 0.000 0.554 57 R N 0.909 121.435 120.500 0.043 0.000 2.237 57 R HA 0.120 4.468 4.340 0.013 0.000 0.219 57 R C 2.193 178.509 176.300 0.027 0.000 1.080 57 R CA 1.253 57.373 56.100 0.033 0.000 0.995 57 R CB -0.904 29.439 30.300 0.072 0.000 0.875 57 R HN 0.377 nan 8.270 nan 0.000 0.462 58 G N 1.741 110.555 108.800 0.024 0.000 2.551 58 G HA2 0.080 4.047 3.960 0.013 0.000 0.216 58 G HA3 0.080 4.047 3.960 0.013 0.000 0.216 58 G C 0.625 175.523 174.900 -0.004 0.000 1.137 58 G CA -0.310 44.796 45.100 0.011 0.000 0.798 58 G HN 0.015 nan 8.290 nan 0.000 0.536 59 L N 1.546 122.764 121.223 -0.009 0.000 2.525 59 L HA 0.157 4.505 4.340 0.013 0.000 0.278 59 L C 0.404 177.267 176.870 -0.012 0.000 1.218 59 L CA 0.819 55.649 54.840 -0.017 0.000 0.878 59 L CB 0.765 42.812 42.059 -0.020 0.000 1.127 59 L HN 0.121 nan 8.230 nan 0.000 0.492 60 D N 0.120 120.511 120.400 -0.015 0.000 2.448 60 D HA -0.008 4.640 4.640 0.013 0.000 0.256 60 D C 0.190 176.484 176.300 -0.011 0.000 1.108 60 D CA 0.032 54.025 54.000 -0.011 0.000 0.848 60 D CB 0.754 41.548 40.800 -0.010 0.000 1.281 60 D HN 0.615 nan 8.370 nan 0.000 0.509 61 D N 2.585 122.975 120.400 -0.015 0.000 2.371 61 D HA 0.025 4.672 4.640 0.013 0.000 0.256 61 D C -1.207 175.086 176.300 -0.012 0.000 1.193 61 D CA -1.426 52.565 54.000 -0.014 0.000 0.881 61 D CB 1.801 42.590 40.800 -0.019 0.000 1.143 61 D HN -0.111 nan 8.370 nan 0.000 0.473 62 P HA -0.228 nan 4.420 nan 0.000 0.216 62 P C 1.288 178.584 177.300 -0.006 0.000 1.150 62 P CA 1.095 64.191 63.100 -0.005 0.000 0.843 62 P CB 0.228 31.926 31.700 -0.004 0.000 0.787 63 R N 0.060 120.555 120.500 -0.009 0.000 2.090 63 R HA 0.006 4.354 4.340 0.013 0.000 0.228 63 R C 2.393 178.686 176.300 -0.012 0.000 1.110 63 R CA 1.352 57.446 56.100 -0.011 0.000 0.973 63 R CB -0.746 29.546 30.300 -0.014 0.000 0.869 63 R HN 0.047 nan 8.270 nan 0.000 0.440 64 A N 1.065 123.876 122.820 -0.014 0.000 1.933 64 A HA -0.149 4.179 4.320 0.013 0.000 0.218 64 A C 1.851 179.426 177.584 -0.016 0.000 1.175 64 A CA 1.446 53.472 52.037 -0.018 0.000 0.628 64 A CB -0.232 18.752 19.000 -0.027 0.000 0.814 64 A HN 0.315 nan 8.150 nan 0.000 0.444 65 K N -0.604 119.789 120.400 -0.011 0.000 2.296 65 K HA 0.156 4.484 4.320 0.013 0.000 0.200 65 K C 1.799 178.399 176.600 -0.000 0.000 1.048 65 K CA 0.510 56.793 56.287 -0.007 0.000 0.966 65 K CB -0.156 32.341 32.500 -0.005 0.000 0.754 65 K HN 0.506 nan 8.250 nan 0.000 0.466 66 L N 1.066 122.289 121.223 0.000 0.000 2.072 66 L HA -0.105 4.243 4.340 0.013 0.000 0.205 66 L C 2.035 178.910 176.870 0.008 0.000 1.079 66 L CA 1.192 56.036 54.840 0.006 0.000 0.752 66 L CB -0.065 41.997 42.059 0.004 0.000 0.906 66 L HN 0.169 nan 8.230 nan 0.000 0.436 67 I N 0.006 120.575 120.570 -0.001 0.000 2.226 67 I HA -0.270 3.908 4.170 0.013 0.000 0.245 67 I C 2.760 178.875 176.117 -0.003 0.000 1.100 67 I CA 1.104 62.403 61.300 -0.002 0.000 1.374 67 I CB -0.505 37.489 38.000 -0.010 0.000 1.057 67 I HN 0.287 nan 8.210 nan 0.000 0.413 68 A N 0.550 123.364 122.820 -0.011 0.000 1.898 68 A HA -0.126 4.202 4.320 0.013 0.000 0.216 68 A C 2.409 179.998 177.584 0.009 0.000 1.181 68 A CA 1.624 53.650 52.037 -0.018 0.000 0.620 68 A CB -0.867 18.122 19.000 -0.018 0.000 0.819 68 A HN 0.239 nan 8.150 nan 0.000 0.442 69 V N 1.085 121.012 119.914 0.022 0.000 2.358 69 V HA -0.228 3.899 4.120 0.013 0.000 0.246 69 V C 2.953 179.082 176.094 0.058 0.000 1.047 69 V CA 2.287 64.610 62.300 0.039 0.000 1.035 69 V CB -1.050 30.792 31.823 0.032 0.000 0.658 69 V HN 0.790 nan 8.190 nan 0.000 0.452 70 S N -0.226 115.507 115.700 0.055 0.000 2.399 70 S HA -0.210 4.268 4.470 0.013 0.000 0.231 70 S C 1.892 176.555 174.600 0.105 0.000 1.022 70 S CA 1.851 60.097 58.200 0.077 0.000 0.983 70 S CB -0.789 62.454 63.200 0.072 0.000 0.803 70 S HN 0.579 nan 8.310 nan 0.000 0.480 71 T N 2.551 117.156 114.554 0.084 0.000 2.857 71 T HA 0.213 4.571 4.350 0.013 0.000 0.266 71 T C 1.703 176.473 174.700 0.116 0.000 1.048 71 T CA 1.204 63.361 62.100 0.095 0.000 1.139 71 T CB -0.409 68.442 68.868 -0.028 0.000 0.874 71 T HN 0.391 nan 8.240 nan 0.000 0.455 72 I N 0.762 121.399 120.570 0.111 0.000 2.394 72 I HA -0.060 4.118 4.170 0.013 0.000 0.251 72 I C 2.041 178.284 176.117 0.210 0.000 1.136 72 I CA 0.897 62.323 61.300 0.210 0.000 1.425 72 I CB -0.315 37.788 38.000 0.171 0.000 1.079 72 I HN 0.189 nan 8.210 nan 0.000 0.425 73 L N -0.139 121.176 121.223 0.153 0.000 2.191 73 L HA -0.175 4.172 4.340 0.013 0.000 0.212 73 L C 2.487 179.454 176.870 0.162 0.000 1.103 73 L CA 0.673 55.595 54.840 0.136 0.000 0.769 73 L CB -0.432 41.688 42.059 0.103 0.000 0.908 73 L HN 0.095 nan 8.230 nan 0.000 0.438 74 V N 0.674 120.708 119.914 0.201 0.000 2.233 74 V HA -0.183 3.945 4.120 0.013 0.000 0.247 74 V C -0.204 176.054 176.094 0.274 0.000 1.050 74 V CA 2.219 64.651 62.300 0.220 0.000 1.010 74 V CB -1.778 30.199 31.823 0.256 0.000 0.637 74 V HN 0.399 nan 8.190 nan 0.000 0.444 75 P HA -0.031 nan 4.420 nan 0.000 0.226 75 P C 1.772 179.213 177.300 0.235 0.000 1.153 75 P CA 1.013 64.346 63.100 0.389 0.000 0.777 75 P CB 0.092 32.045 31.700 0.421 0.000 0.794 76 V N 0.230 120.256 119.914 0.186 0.000 2.379 76 V HA -0.152 3.976 4.120 0.013 0.000 0.245 76 V C 2.780 178.938 176.094 0.107 0.000 1.044 76 V CA 1.489 63.862 62.300 0.121 0.000 1.036 76 V CB -0.970 30.913 31.823 0.099 0.000 0.664 76 V HN -0.052 nan 8.190 nan 0.000 0.453 77 V N -0.678 119.305 119.914 0.115 0.000 2.515 77 V HA -0.222 3.905 4.120 0.013 0.000 0.250 77 V C 2.607 178.756 176.094 0.093 0.000 1.058 77 V CA 2.185 64.534 62.300 0.081 0.000 1.064 77 V CB -0.484 31.383 31.823 0.073 0.000 0.675 77 V HN 0.564 nan 8.190 nan 0.000 0.461 78 S N 0.280 116.086 115.700 0.176 0.000 2.368 78 S HA -0.151 4.327 4.470 0.013 0.000 0.224 78 S C 1.878 176.643 174.600 0.275 0.000 1.029 78 S CA 1.884 60.242 58.200 0.264 0.000 0.988 78 S CB -0.335 63.141 63.200 0.460 0.000 0.838 78 S HN 0.620 nan 8.310 nan 0.000 0.462 79 I N 1.658 122.342 120.570 0.190 0.000 2.226 79 I HA -0.051 4.126 4.170 0.013 0.000 0.245 79 I C 2.608 178.772 176.117 0.079 0.000 1.100 79 I CA 1.391 62.767 61.300 0.126 0.000 1.374 79 I CB -0.768 37.266 38.000 0.056 0.000 1.057 79 I HN 0.250 nan 8.210 nan 0.000 0.413 80 A N 0.247 123.094 122.820 0.044 0.000 1.930 80 A HA -0.191 4.137 4.320 0.013 0.000 0.217 80 A C 2.536 180.084 177.584 -0.060 0.000 1.175 80 A CA 2.065 54.098 52.037 -0.007 0.000 0.627 80 A CB -0.910 18.085 19.000 -0.009 0.000 0.815 80 A HN 0.442 nan 8.150 nan 0.000 0.443 81 S N -1.772 113.879 115.700 -0.081 0.000 2.355 81 S HA -0.153 4.325 4.470 0.013 0.000 0.222 81 S C 1.892 176.303 174.600 -0.315 0.000 1.031 81 S CA 1.458 59.518 58.200 -0.233 0.000 0.993 81 S CB -0.506 62.521 63.200 -0.287 0.000 0.859 81 S HN 0.593 nan 8.310 nan 0.000 0.453 82 Y N 1.772 121.992 120.300 -0.134 0.000 2.373 82 Y HA 0.010 4.566 4.550 0.011 0.000 0.293 82 Y C 2.871 178.638 175.900 -0.222 0.000 1.129 82 Y CA 1.465 59.458 58.100 -0.179 0.000 1.226 82 Y CB -0.748 37.632 38.460 -0.134 0.000 1.000 82 Y HN 0.279 nan 8.280 nan 0.000 0.549 83 T N -1.189 113.341 114.554 -0.041 0.000 2.857 83 T HA -0.100 4.258 4.350 0.013 0.000 0.266 83 T C 2.261 176.891 174.700 -0.117 0.000 1.048 83 T CA 1.263 63.314 62.100 -0.081 0.000 1.139 83 T CB -0.716 68.128 68.868 -0.041 0.000 0.874 83 T HN 0.536 nan 8.240 nan 0.000 0.455 84 G N 1.210 109.916 108.800 -0.157 0.000 2.408 84 G HA2 -0.084 3.884 3.960 0.013 0.000 0.217 84 G HA3 -0.084 3.884 3.960 0.013 0.000 0.217 84 G C 1.462 176.205 174.900 -0.262 0.000 1.150 84 G CA 0.410 45.386 45.100 -0.205 0.000 0.776 84 G HN 0.413 nan 8.290 nan 0.000 0.542 85 L N 0.507 121.550 121.223 -0.300 0.000 2.023 85 L HA 0.057 4.405 4.340 0.013 0.000 0.205 85 L C 3.400 180.154 176.870 -0.194 0.000 1.073 85 L CA 0.990 55.643 54.840 -0.312 0.000 0.745 85 L CB -0.484 41.367 42.059 -0.347 0.000 0.900 85 L HN 0.264 nan 8.230 nan 0.000 0.435 86 A N 0.219 122.918 122.820 -0.201 0.000 1.940 86 A HA -0.224 4.103 4.320 0.013 0.000 0.219 86 A C 2.462 180.070 177.584 0.039 0.000 1.176 86 A CA 2.078 53.980 52.037 -0.225 0.000 0.631 86 A CB -0.728 17.900 19.000 -0.621 0.000 0.814 86 A HN 0.536 nan 8.150 nan 0.000 0.446 87 S N -2.053 113.680 115.700 0.056 0.000 2.522 87 S HA 0.320 4.798 4.470 0.013 0.000 0.227 87 S C 1.571 176.273 174.600 0.170 0.000 0.986 87 S CA 1.207 59.516 58.200 0.182 0.000 0.929 87 S CB -0.349 62.866 63.200 0.026 0.000 0.769 87 S HN 1.957 nan 8.310 nan 0.000 0.529 88 G N 0.770 109.608 108.800 0.064 0.000 2.176 88 G HA2 -0.289 3.679 3.960 0.013 0.000 0.253 88 G HA3 -0.289 3.679 3.960 0.013 0.000 0.253 88 G C 0.539 175.413 174.900 -0.042 0.000 0.979 88 G CA 0.399 45.520 45.100 0.036 0.000 0.641 88 G HN 0.643 nan 8.290 nan 0.000 0.530 89 L N 1.754 122.931 121.223 -0.077 0.000 2.046 89 L HA 0.187 4.534 4.340 0.013 0.000 0.208 89 L C 2.453 179.215 176.870 -0.179 0.000 1.077 89 L CA 3.258 58.047 54.840 -0.085 0.000 0.747 89 L CB -0.415 41.592 42.059 -0.087 0.000 0.896 89 L HN 0.658 nan 8.230 nan 0.000 0.432 90 T N -2.220 112.060 114.554 -0.456 0.000 3.258 90 T HA 0.443 4.800 4.350 0.013 0.000 0.259 90 T C 0.159 173.984 174.700 -1.459 0.000 0.963 90 T CA -0.324 61.077 62.100 -1.164 0.000 0.919 90 T CB -0.840 67.327 68.868 -1.167 0.000 1.110 90 T HN 0.143 nan 8.240 nan 0.000 0.550 91 I N 0.368 120.550 120.570 -0.647 0.000 2.730 91 I HA 0.634 4.811 4.170 0.013 0.000 0.298 91 I C -0.420 175.742 176.117 0.076 0.000 1.089 91 I CA -0.887 60.178 61.300 -0.392 0.000 1.041 91 I CB 2.529 40.387 38.000 -0.237 0.000 1.235 91 I HN 0.140 nan 8.210 nan 0.000 0.423 92 S N 2.506 118.334 115.700 0.213 0.000 2.638 92 S HA 0.496 4.973 4.470 0.013 0.000 0.274 92 S C -1.409 173.221 174.600 0.050 0.000 1.157 92 S CA -0.562 57.757 58.200 0.198 0.000 0.826 92 S CB 2.695 66.077 63.200 0.305 0.000 1.139 92 S HN 0.408 nan 8.310 nan 0.000 0.474 93 V N 3.302 123.210 119.914 -0.010 0.000 2.357 93 V HA 0.655 4.783 4.120 0.013 0.000 0.284 93 V C -1.420 174.650 176.094 -0.039 0.000 1.018 93 V CA -0.401 61.863 62.300 -0.060 0.000 0.841 93 V CB 0.275 32.036 31.823 -0.103 0.000 0.991 93 V HN 0.707 nan 8.190 nan 0.000 0.437 94 L N 5.306 126.504 121.223 -0.041 0.000 2.342 94 L HA 0.668 5.016 4.340 0.013 0.000 0.271 94 L C -0.199 176.634 176.870 -0.062 0.000 1.008 94 L CA -0.779 54.031 54.840 -0.050 0.000 0.818 94 L CB 2.273 44.301 42.059 -0.052 0.000 1.296 94 L HN 0.538 nan 8.230 nan 0.000 0.427 95 E N 2.521 122.685 120.200 -0.059 0.000 2.115 95 E HA 0.338 4.695 4.350 0.013 0.000 0.282 95 E C -0.638 175.912 176.600 -0.083 0.000 0.987 95 E CA -0.694 55.671 56.400 -0.059 0.000 0.797 95 E CB 1.360 31.036 29.700 -0.039 0.000 1.086 95 E HN 0.316 nan 8.360 nan 0.000 0.397 96 M N 4.471 123.999 119.600 -0.120 0.000 2.243 96 M HA 0.207 4.694 4.480 0.013 0.000 0.341 96 M C -1.989 174.251 176.300 -0.100 0.000 1.130 96 M CA -2.403 52.777 55.300 -0.201 0.000 1.162 96 M CB -0.359 32.014 32.600 -0.377 0.000 1.497 96 M HN 0.298 nan 8.290 nan 0.000 0.456 97 P HA 0.195 nan 4.420 nan 0.000 0.272 97 P C -0.860 176.447 177.300 0.012 0.000 1.230 97 P CA -0.424 62.682 63.100 0.009 0.000 0.788 97 P CB 0.278 32.023 31.700 0.076 0.000 0.949 98 A N 1.186 124.019 122.820 0.022 0.000 2.565 98 A HA 0.349 4.677 4.320 0.013 0.000 0.237 98 A C 1.545 179.129 177.584 -0.000 0.000 1.053 98 A CA 1.018 53.059 52.037 0.007 0.000 0.755 98 A CB -1.596 17.415 19.000 0.018 0.000 0.980 98 A HN 0.929 nan 8.150 nan 0.000 0.506 99 G N 0.830 109.592 108.800 -0.064 0.000 2.241 99 G HA2 -0.269 3.699 3.960 0.013 0.000 0.244 99 G HA3 -0.269 3.699 3.960 0.013 0.000 0.244 99 G C 0.292 174.970 174.900 -0.370 0.000 0.998 99 G CA 0.760 45.791 45.100 -0.116 0.000 0.621 99 G HN 1.486 nan 8.290 nan 0.000 0.519 100 H N -0.122 118.621 119.070 -0.545 0.000 2.722 100 H HA 0.516 5.079 4.556 0.013 0.000 0.328 100 H C 1.434 176.580 175.328 -0.303 0.000 1.067 100 H CA -0.089 55.546 56.048 -0.688 0.000 1.447 100 H CB 0.079 29.573 29.762 -0.447 0.000 1.469 100 H HN 0.074 nan 8.280 nan 0.000 0.544 101 F N 2.834 122.625 119.950 -0.265 0.000 2.250 101 F HA -0.179 4.355 4.527 0.013 0.000 0.301 101 F C 2.342 178.187 175.800 0.074 0.000 1.077 101 F CA 1.200 59.164 58.000 -0.060 0.000 1.348 101 F CB -0.089 38.866 39.000 -0.075 0.000 1.040 101 F HN 0.675 nan 8.300 nan 0.000 0.509 102 A N -1.033 122.058 122.820 0.452 0.000 2.195 102 A HA -0.012 4.316 4.320 0.013 0.000 0.210 102 A C 1.095 178.768 177.584 0.149 0.000 1.165 102 A CA -0.065 52.148 52.037 0.293 0.000 0.806 102 A CB -0.389 18.777 19.000 0.278 0.000 0.847 102 A HN 0.159 nan 8.150 nan 0.000 0.482 103 E N 0.258 120.537 120.200 0.132 0.000 2.414 103 E HA 0.264 4.621 4.350 0.013 0.000 0.263 103 E C 1.046 177.663 176.600 0.029 0.000 1.000 103 E CA 1.045 57.465 56.400 0.033 0.000 0.914 103 E CB 0.284 29.988 29.700 0.007 0.000 0.948 103 E HN 0.786 nan 8.360 nan 0.000 0.444 104 G N 3.385 112.193 108.800 0.014 0.000 2.194 104 G HA2 -0.238 3.730 3.960 0.013 0.000 0.236 104 G HA3 -0.238 3.730 3.960 0.013 0.000 0.236 104 G C 0.256 175.170 174.900 0.024 0.000 0.987 104 G CA 0.294 45.404 45.100 0.017 0.000 0.635 104 G HN 0.579 nan 8.290 nan 0.000 0.520 105 S N 0.176 115.894 115.700 0.031 0.000 2.603 105 S HA 0.735 5.213 4.470 0.013 0.000 0.268 105 S C 0.429 175.043 174.600 0.023 0.000 1.317 105 S CA 0.409 58.630 58.200 0.036 0.000 1.012 105 S CB 1.647 64.876 63.200 0.047 0.000 0.926 105 S HN 0.583 nan 8.310 nan 0.000 0.539 106 S N -0.248 115.470 115.700 0.030 0.000 2.704 106 S HA 0.616 5.094 4.470 0.013 0.000 0.296 106 S C 0.277 174.899 174.600 0.037 0.000 1.138 106 S CA -0.632 57.582 58.200 0.024 0.000 0.875 106 S CB 1.803 65.020 63.200 0.028 0.000 1.151 106 S HN 0.525 nan 8.310 nan 0.000 0.500 107 V N 1.046 120.978 119.914 0.030 0.000 3.165 107 V HA 0.509 4.637 4.120 0.013 0.000 0.231 107 V C -0.197 175.962 176.094 0.107 0.000 1.365 107 V CA 0.506 62.843 62.300 0.061 0.000 1.286 107 V CB -0.222 31.561 31.823 -0.068 0.000 1.081 107 V HN 0.955 nan 8.190 nan 0.000 0.477 108 M N 1.355 120.992 119.600 0.060 0.000 4.038 108 M HA -0.132 4.356 4.480 0.013 0.000 0.157 108 M C -1.038 175.339 176.300 0.128 0.000 1.531 108 M CA 0.110 55.457 55.300 0.078 0.000 1.094 108 M CB -0.364 32.286 32.600 0.083 0.000 1.345 108 M HN 0.267 nan 8.290 nan 0.000 0.202 109 L N 4.832 126.110 121.223 0.091 0.000 2.660 109 L HA 0.342 4.690 4.340 0.013 0.000 0.238 109 L C 1.446 178.393 176.870 0.128 0.000 1.161 109 L CA 1.713 56.633 54.840 0.132 0.000 0.937 109 L CB -1.175 40.922 42.059 0.065 0.000 1.122 109 L HN 0.997 nan 8.230 nan 0.000 0.435 110 G N -0.914 107.948 108.800 0.103 0.000 2.123 110 G HA2 0.011 3.979 3.960 0.013 0.000 0.100 110 G HA3 0.011 3.979 3.960 0.013 0.000 0.100 110 G C 0.738 175.672 174.900 0.057 0.000 1.023 110 G CA 0.128 45.273 45.100 0.076 0.000 1.101 110 G HN 0.105 nan 8.290 nan 0.000 0.331 111 G N -0.409 108.419 108.800 0.046 0.000 2.833 111 G HA2 0.394 4.362 3.960 0.013 0.000 0.214 111 G HA3 0.394 4.362 3.960 0.013 0.000 0.214 111 G C 0.202 175.121 174.900 0.032 0.000 1.075 111 G CA 0.880 46.001 45.100 0.036 0.000 0.799 111 G HN 0.423 nan 8.290 nan 0.000 0.541 112 E N 1.643 121.864 120.200 0.034 0.000 2.101 112 E HA 0.234 4.591 4.350 0.013 0.000 0.260 112 E C -0.964 175.653 176.600 0.029 0.000 0.897 112 E CA -0.362 56.054 56.400 0.027 0.000 0.744 112 E CB 0.940 30.654 29.700 0.023 0.000 1.140 112 E HN 0.335 nan 8.360 nan 0.000 0.419 113 E N 2.796 123.013 120.200 0.028 0.000 2.360 113 E HA 0.233 4.591 4.350 0.013 0.000 0.269 113 E C -0.391 176.219 176.600 0.016 0.000 1.022 113 E CA -0.469 55.948 56.400 0.028 0.000 0.887 113 E CB 0.938 30.657 29.700 0.031 0.000 0.990 113 E HN 0.356 nan 8.360 nan 0.000 0.426 114 V N 0.801 120.720 119.914 0.009 0.000 2.823 114 V HA 0.473 4.600 4.120 0.013 0.000 0.312 114 V C -0.700 175.389 176.094 -0.008 0.000 1.072 114 V CA -1.128 61.171 62.300 -0.003 0.000 0.937 114 V CB 1.917 33.732 31.823 -0.013 0.000 1.013 114 V HN 0.593 nan 8.190 nan 0.000 0.430 115 D N 1.777 122.172 120.400 -0.009 0.000 2.372 115 D HA 0.663 5.311 4.640 0.013 0.000 0.243 115 D C 0.622 176.908 176.300 -0.023 0.000 1.121 115 D CA 1.802 55.796 54.000 -0.010 0.000 0.898 115 D CB 1.153 41.949 40.800 -0.008 0.000 1.202 115 D HN 1.454 nan 8.370 nan 0.000 0.428 116 G N -0.916 107.870 108.800 -0.023 0.000 2.343 116 G HA2 0.267 4.235 3.960 0.013 0.000 0.562 116 G HA3 0.267 4.235 3.960 0.013 0.000 0.562 116 G C -1.142 173.735 174.900 -0.039 0.000 1.269 116 G CA -0.483 44.595 45.100 -0.037 0.000 1.011 116 G HN 1.027 nan 8.290 nan 0.000 0.498 117 V N -2.956 116.927 119.914 -0.052 0.000 2.962 117 V HA 0.858 4.986 4.120 0.013 0.000 0.313 117 V C 0.292 176.341 176.094 -0.074 0.000 1.099 117 V CA -1.048 61.224 62.300 -0.046 0.000 0.971 117 V CB 1.764 33.571 31.823 -0.028 0.000 1.028 117 V HN 1.441 nan 8.190 nan 0.000 0.430 118 V N 2.858 122.714 119.914 -0.096 0.000 2.415 118 V HA 0.289 4.417 4.120 0.013 0.000 0.267 118 V C 0.681 176.754 176.094 -0.034 0.000 1.042 118 V CA 0.487 62.705 62.300 -0.136 0.000 1.000 118 V CB 0.710 32.393 31.823 -0.234 0.000 1.015 118 V HN 1.055 nan 8.190 nan 0.000 0.478 119 T N 7.489 122.047 114.554 0.007 0.000 2.743 119 T HA 0.399 4.757 4.350 0.013 0.000 0.292 119 T C 0.417 175.130 174.700 0.022 0.000 0.972 119 T CA -0.295 61.858 62.100 0.088 0.000 0.967 119 T CB 0.633 69.617 68.868 0.194 0.000 0.926 119 T HN 0.510 nan 8.240 nan 0.000 0.459 120 M N 4.149 123.680 119.600 -0.114 0.000 3.654 120 M HA 0.164 4.651 4.480 0.013 0.000 0.212 120 M C 1.245 177.115 176.300 -0.716 0.000 1.354 120 M CA -0.537 54.517 55.300 -0.409 0.000 1.564 120 M CB -0.044 32.356 32.600 -0.333 0.000 1.056 120 M HN 0.786 nan 8.290 nan 0.000 0.608 121 W N -0.631 120.403 121.300 -0.442 0.000 2.468 121 W HA 0.017 4.686 4.660 0.015 0.000 0.262 121 W C 1.135 177.272 176.519 -0.636 0.000 1.241 121 W CA 0.875 57.927 57.345 -0.490 0.000 1.232 121 W CB -1.406 27.981 29.460 -0.122 0.000 1.124 121 W HN 0.514 nan 8.180 nan 0.000 0.597 122 G N 1.732 109.873 108.800 -1.098 0.000 2.475 122 G HA2 -0.299 3.668 3.960 0.013 0.000 0.220 122 G HA3 -0.299 3.668 3.960 0.013 0.000 0.220 122 G C 1.865 176.263 174.900 -0.836 0.000 1.125 122 G CA 1.138 45.666 45.100 -0.953 0.000 0.755 122 G HN 0.271 nan 8.290 nan 0.000 0.565 123 R N -0.786 119.049 120.500 -1.108 0.000 2.062 123 R HA -0.055 4.293 4.340 0.013 0.000 0.231 123 R C 2.396 177.594 176.300 -1.836 0.000 1.136 123 R CA 1.515 56.788 56.100 -1.378 0.000 0.948 123 R CB -0.531 28.900 30.300 -1.447 0.000 0.845 123 R HN 0.474 nan 8.270 nan 0.000 0.430 124 Y N 0.792 120.288 120.300 -1.340 0.000 2.224 124 Y HA -0.186 4.373 4.550 0.015 0.000 0.289 124 Y C 2.137 177.718 175.900 -0.532 0.000 1.146 124 Y CA 0.426 57.896 58.100 -1.049 0.000 1.182 124 Y CB -0.928 37.244 38.460 -0.480 0.000 0.983 124 Y HN 0.064 nan 8.280 nan 0.000 0.524 125 L N 0.478 121.532 121.223 -0.281 0.000 2.005 125 L HA -0.152 4.196 4.340 0.013 0.000 0.207 125 L C 2.451 179.229 176.870 -0.153 0.000 1.072 125 L CA 2.693 57.459 54.840 -0.123 0.000 0.744 125 L CB -1.295 40.765 42.059 0.001 0.000 0.895 125 L HN 0.404 nan 8.230 nan 0.000 0.433 126 T N -4.393 110.006 114.554 -0.258 0.000 2.962 126 T HA -0.176 4.181 4.350 0.013 0.000 0.270 126 T C 1.661 176.345 174.700 -0.027 0.000 1.088 126 T CA 0.691 62.699 62.100 -0.153 0.000 1.127 126 T CB -0.808 67.944 68.868 -0.194 0.000 0.883 126 T HN 0.446 nan 8.240 nan 0.000 0.493 127 W N 2.105 123.285 121.300 -0.200 0.000 2.374 127 W HA 0.282 4.949 4.660 0.011 0.000 0.288 127 W C 2.817 179.210 176.519 -0.210 0.000 1.218 127 W CA -0.103 57.084 57.345 -0.262 0.000 1.245 127 W CB -1.341 27.916 29.460 -0.339 0.000 1.126 127 W HN 0.449 nan 8.180 nan 0.000 0.545 128 A N -0.561 122.297 122.820 0.062 0.000 2.172 128 A HA -0.039 4.288 4.320 0.013 0.000 0.216 128 A C 2.028 179.617 177.584 0.007 0.000 1.154 128 A CA 1.184 53.227 52.037 0.011 0.000 0.701 128 A CB -0.552 18.441 19.000 -0.012 0.000 0.789 128 A HN 0.300 nan 8.150 nan 0.000 0.465 129 L N -1.176 120.055 121.223 0.014 0.000 2.445 129 L HA 0.006 4.353 4.340 0.013 0.000 0.207 129 L C 2.785 179.676 176.870 0.034 0.000 1.053 129 L CA 0.987 55.839 54.840 0.020 0.000 0.841 129 L CB -0.269 41.797 42.059 0.012 0.000 1.074 129 L HN 0.444 nan 8.230 nan 0.000 0.479 130 S N -0.671 115.048 115.700 0.031 0.000 2.362 130 S HA -0.149 4.329 4.470 0.013 0.000 0.221 130 S C 2.072 176.676 174.600 0.006 0.000 1.032 130 S CA 1.231 59.451 58.200 0.034 0.000 0.973 130 S CB -0.965 62.258 63.200 0.038 0.000 0.849 130 S HN 0.483 nan 8.310 nan 0.000 0.465 131 T N 0.730 115.241 114.554 -0.072 0.000 2.788 131 T HA 0.040 4.398 4.350 0.013 0.000 0.268 131 T C -0.780 174.001 174.700 0.134 0.000 1.044 131 T CA 1.095 63.154 62.100 -0.068 0.000 1.139 131 T CB -1.913 66.749 68.868 -0.344 0.000 0.867 131 T HN 0.342 nan 8.240 nan 0.000 0.454 132 P HA 0.082 nan 4.420 nan 0.000 0.221 132 P C 1.670 179.054 177.300 0.140 0.000 1.150 132 P CA 0.795 63.971 63.100 0.127 0.000 0.800 132 P CB -0.121 31.624 31.700 0.076 0.000 0.787 133 M N -1.781 117.891 119.600 0.121 0.000 2.236 133 M HA -0.006 4.482 4.480 0.013 0.000 0.266 133 M C 2.092 178.491 176.300 0.165 0.000 1.070 133 M CA 1.226 56.603 55.300 0.128 0.000 1.137 133 M CB -1.188 31.482 32.600 0.115 0.000 1.378 133 M HN -0.002 nan 8.290 nan 0.000 0.426 134 I N -0.053 120.619 120.570 0.169 0.000 2.179 134 I HA -0.295 3.883 4.170 0.013 0.000 0.242 134 I C 2.155 178.405 176.117 0.221 0.000 1.088 134 I CA 0.843 62.243 61.300 0.167 0.000 1.357 134 I CB -0.335 37.695 38.000 0.050 0.000 1.051 134 I HN 0.165 nan 8.210 nan 0.000 0.409 135 L N 0.143 121.518 121.223 0.254 0.000 2.131 135 L HA -0.180 4.168 4.340 0.013 0.000 0.210 135 L C 2.243 179.265 176.870 0.254 0.000 1.092 135 L CA 1.576 56.616 54.840 0.334 0.000 0.759 135 L CB -1.005 41.278 42.059 0.373 0.000 0.903 135 L HN 0.262 nan 8.230 nan 0.000 0.435 136 L N -1.049 120.281 121.223 0.179 0.000 2.027 136 L HA -0.194 4.154 4.340 0.013 0.000 0.206 136 L C 2.465 179.352 176.870 0.028 0.000 1.074 136 L CA 1.539 56.437 54.840 0.096 0.000 0.745 136 L CB -0.336 41.782 42.059 0.098 0.000 0.898 136 L HN 0.294 nan 8.230 nan 0.000 0.433 137 A N 0.018 122.892 122.820 0.091 0.000 1.877 137 A HA -0.208 4.120 4.320 0.013 0.000 0.216 137 A C 2.175 179.781 177.584 0.036 0.000 1.186 137 A CA 1.468 53.553 52.037 0.079 0.000 0.620 137 A CB -0.706 18.396 19.000 0.171 0.000 0.822 137 A HN 0.469 nan 8.150 nan 0.000 0.443 138 L N -0.821 120.466 121.223 0.106 0.000 2.017 138 L HA -0.128 4.220 4.340 0.013 0.000 0.208 138 L C 2.865 179.531 176.870 -0.339 0.000 1.073 138 L CA 1.149 56.048 54.840 0.098 0.000 0.745 138 L CB -0.822 41.435 42.059 0.330 0.000 0.894 138 L HN 0.513 nan 8.230 nan 0.000 0.432 139 G N -0.027 108.257 108.800 -0.861 0.000 2.421 139 G HA2 -0.222 3.746 3.960 0.013 0.000 0.216 139 G HA3 -0.222 3.746 3.960 0.013 0.000 0.216 139 G C 1.621 176.060 174.900 -0.768 0.000 1.171 139 G CA 0.546 44.684 45.100 -1.604 0.000 0.775 139 G HN 0.211 nan 8.290 nan 0.000 0.543 140 L N -0.329 120.662 121.223 -0.386 0.000 2.046 140 L HA -0.061 4.287 4.340 0.013 0.000 0.208 140 L C 2.720 179.468 176.870 -0.204 0.000 1.077 140 L CA 0.697 55.404 54.840 -0.221 0.000 0.747 140 L CB -0.453 41.540 42.059 -0.110 0.000 0.896 140 L HN 0.245 nan 8.230 nan 0.000 0.432 141 L N 0.382 121.499 121.223 -0.177 0.000 2.079 141 L HA -0.156 4.191 4.340 0.013 0.000 0.210 141 L C 2.398 179.153 176.870 -0.191 0.000 1.081 141 L CA 2.032 56.805 54.840 -0.112 0.000 0.752 141 L CB -0.615 41.423 42.059 -0.034 0.000 0.896 141 L HN 0.146 nan 8.230 nan 0.000 0.433 142 A N -1.002 121.593 122.820 -0.375 0.000 2.235 142 A HA 0.352 4.680 4.320 0.013 0.000 0.208 142 A C 1.645 178.996 177.584 -0.387 0.000 1.172 142 A CA 0.603 52.314 52.037 -0.542 0.000 0.786 142 A CB -1.082 17.334 19.000 -0.972 0.000 0.804 142 A HN 0.898 nan 8.150 nan 0.000 0.479 143 G N -0.175 108.445 108.800 -0.299 0.000 2.221 143 G HA2 -0.228 3.740 3.960 0.013 0.000 0.265 143 G HA3 -0.228 3.740 3.960 0.013 0.000 0.265 143 G C 0.358 175.149 174.900 -0.183 0.000 1.041 143 G CA 0.659 45.643 45.100 -0.193 0.000 0.807 143 G HN 1.106 nan 8.290 nan 0.000 0.502 144 S N -0.158 115.369 115.700 -0.288 0.000 2.568 144 S HA 0.377 4.855 4.470 0.013 0.000 0.282 144 S C 1.205 175.797 174.600 -0.014 0.000 1.338 144 S CA 0.284 58.395 58.200 -0.148 0.000 1.045 144 S CB 0.122 63.144 63.200 -0.298 0.000 0.873 144 S HN 0.885 nan 8.310 nan 0.000 0.516 145 N N 2.188 120.935 118.700 0.078 0.000 2.405 145 N HA 0.442 5.190 4.740 0.013 0.000 0.269 145 N C 1.176 176.753 175.510 0.111 0.000 1.249 145 N CA -0.412 52.680 53.050 0.070 0.000 0.974 145 N CB 0.686 39.214 38.487 0.067 0.000 1.204 145 N HN 0.538 nan 8.380 nan 0.000 0.565 146 A N 0.411 123.286 122.820 0.091 0.000 1.933 146 A HA -0.122 4.206 4.320 0.013 0.000 0.218 146 A C 2.176 179.864 177.584 0.174 0.000 1.175 146 A CA 1.769 53.876 52.037 0.117 0.000 0.628 146 A CB -1.291 17.750 19.000 0.068 0.000 0.814 146 A HN 0.821 nan 8.150 nan 0.000 0.444 147 T N 0.340 114.976 114.554 0.137 0.000 2.684 147 T HA -0.176 4.181 4.350 0.013 0.000 0.267 147 T C 1.901 176.758 174.700 0.262 0.000 1.036 147 T CA 1.893 64.090 62.100 0.161 0.000 1.148 147 T CB -0.240 68.689 68.868 0.101 0.000 0.863 147 T HN 0.585 nan 8.240 nan 0.000 0.436 148 K N 0.321 120.875 120.400 0.258 0.000 2.097 148 K HA 0.031 4.359 4.320 0.013 0.000 0.205 148 K C 2.158 179.001 176.600 0.405 0.000 1.050 148 K CA 0.645 57.110 56.287 0.296 0.000 0.938 148 K CB -0.264 32.465 32.500 0.382 0.000 0.718 148 K HN 0.110 nan 8.250 nan 0.000 0.442 149 L N 0.588 122.083 121.223 0.452 0.000 2.046 149 L HA -0.130 4.218 4.340 0.013 0.000 0.208 149 L C 2.085 179.169 176.870 0.358 0.000 1.077 149 L CA 1.487 56.600 54.840 0.455 0.000 0.747 149 L CB -0.846 41.387 42.059 0.290 0.000 0.896 149 L HN 0.084 nan 8.230 nan 0.000 0.432 150 F N 0.046 120.105 119.950 0.182 0.000 2.102 150 F HA -0.250 4.285 4.527 0.013 0.000 0.298 150 F C 2.346 178.241 175.800 0.159 0.000 1.105 150 F CA 2.105 60.189 58.000 0.140 0.000 1.239 150 F CB -0.416 38.647 39.000 0.105 0.000 0.991 150 F HN 0.061 nan 8.300 nan 0.000 0.474 151 T N 0.757 115.505 114.554 0.324 0.000 2.674 151 T HA -0.198 4.159 4.350 0.013 0.000 0.265 151 T C 2.224 177.046 174.700 0.204 0.000 1.039 151 T CA 1.578 63.840 62.100 0.270 0.000 1.150 151 T CB -0.970 68.048 68.868 0.251 0.000 0.864 151 T HN 0.390 nan 8.240 nan 0.000 0.427 152 A N 1.099 123.996 122.820 0.129 0.000 1.883 152 A HA -0.058 4.270 4.320 0.013 0.000 0.217 152 A C 2.334 179.995 177.584 0.128 0.000 1.186 152 A CA 1.419 53.501 52.037 0.074 0.000 0.624 152 A CB -0.858 18.129 19.000 -0.021 0.000 0.822 152 A HN 0.529 nan 8.150 nan 0.000 0.444 153 I N 0.171 120.807 120.570 0.110 0.000 2.252 153 I HA -0.229 3.949 4.170 0.013 0.000 0.245 153 I C 2.870 178.949 176.117 -0.063 0.000 1.102 153 I CA 1.818 63.150 61.300 0.053 0.000 1.385 153 I CB -0.591 37.441 38.000 0.054 0.000 1.064 153 I HN 0.567 nan 8.210 nan 0.000 0.414 154 T N -1.013 113.404 114.554 -0.228 0.000 2.777 154 T HA -0.149 4.209 4.350 0.013 0.000 0.266 154 T C 1.692 176.208 174.700 -0.307 0.000 1.040 154 T CA 1.157 63.032 62.100 -0.374 0.000 1.141 154 T CB -0.790 67.658 68.868 -0.699 0.000 0.868 154 T HN 0.144 nan 8.240 nan 0.000 0.444 155 F N 2.034 121.924 119.950 -0.100 0.000 2.407 155 F HA 0.159 4.694 4.527 0.013 0.000 0.299 155 F C 2.210 178.007 175.800 -0.004 0.000 1.097 155 F CA 0.741 58.716 58.000 -0.042 0.000 1.422 155 F CB -0.435 38.549 39.000 -0.027 0.000 1.067 155 F HN 0.249 nan 8.300 nan 0.000 0.539 156 D N 0.386 120.878 120.400 0.154 0.000 2.123 156 D HA -0.143 4.504 4.640 0.013 0.000 0.200 156 D C 2.165 178.486 176.300 0.037 0.000 0.976 156 D CA 1.228 55.310 54.000 0.137 0.000 0.831 156 D CB -0.108 40.801 40.800 0.181 0.000 0.974 156 D HN 0.251 nan 8.370 nan 0.000 0.469 157 I N 0.518 121.083 120.570 -0.009 0.000 2.226 157 I HA -0.206 3.972 4.170 0.013 0.000 0.245 157 I C 2.471 178.552 176.117 -0.060 0.000 1.100 157 I CA 1.005 62.279 61.300 -0.043 0.000 1.374 157 I CB -0.327 37.631 38.000 -0.070 0.000 1.057 157 I HN 0.080 nan 8.210 nan 0.000 0.413 158 A N 0.553 123.324 122.820 -0.081 0.000 1.933 158 A HA -0.260 4.068 4.320 0.013 0.000 0.218 158 A C 2.416 179.977 177.584 -0.038 0.000 1.175 158 A CA 1.784 53.774 52.037 -0.078 0.000 0.628 158 A CB -0.633 18.287 19.000 -0.133 0.000 0.814 158 A HN 0.470 nan 8.150 nan 0.000 0.444 159 M N -0.624 118.970 119.600 -0.010 0.000 2.086 159 M HA -0.203 4.285 4.480 0.013 0.000 0.261 159 M C 2.168 178.406 176.300 -0.104 0.000 1.067 159 M CA 2.279 57.554 55.300 -0.041 0.000 1.116 159 M CB -0.447 32.144 32.600 -0.014 0.000 1.348 159 M HN 0.488 nan 8.290 nan 0.000 0.407 160 C N -0.253 119.001 119.300 -0.077 0.000 2.446 160 C HA -0.078 4.389 4.460 0.013 0.000 0.277 160 C C 2.687 177.631 174.990 -0.076 0.000 1.275 160 C CA 0.766 59.758 59.018 -0.042 0.000 1.727 160 C CB -0.934 26.810 27.740 0.007 0.000 2.010 160 C HN 0.520 nan 8.230 nan 0.000 0.486 161 V N 1.748 121.608 119.914 -0.090 0.000 2.515 161 V HA -0.173 3.955 4.120 0.013 0.000 0.250 161 V C 2.613 178.578 176.094 -0.215 0.000 1.058 161 V CA 2.493 64.717 62.300 -0.128 0.000 1.064 161 V CB -1.274 30.488 31.823 -0.101 0.000 0.675 161 V HN 0.812 nan 8.190 nan 0.000 0.461 162 T N -1.964 112.484 114.554 -0.177 0.000 3.023 162 T HA 0.012 4.370 4.350 0.013 0.000 0.266 162 T C 1.918 176.417 174.700 -0.334 0.000 1.093 162 T CA 1.112 63.086 62.100 -0.211 0.000 1.129 162 T CB -0.286 68.610 68.868 0.047 0.000 0.899 162 T HN 0.446 nan 8.240 nan 0.000 0.491 163 G N 1.553 110.164 108.800 -0.315 0.000 2.403 163 G HA2 -0.007 3.961 3.960 0.013 0.000 0.216 163 G HA3 -0.007 3.961 3.960 0.013 0.000 0.216 163 G C 1.398 176.041 174.900 -0.427 0.000 1.154 163 G CA 0.723 45.555 45.100 -0.447 0.000 0.784 163 G HN 0.461 nan 8.290 nan 0.000 0.538 164 L N 1.390 122.444 121.223 -0.283 0.000 2.046 164 L HA 0.198 4.546 4.340 0.013 0.000 0.208 164 L C 2.966 179.647 176.870 -0.315 0.000 1.077 164 L CA 2.124 56.866 54.840 -0.164 0.000 0.747 164 L CB -0.624 41.383 42.059 -0.087 0.000 0.896 164 L HN 0.206 nan 8.230 nan 0.000 0.432 165 A N -0.361 122.111 122.820 -0.579 0.000 1.933 165 A HA -0.075 4.252 4.320 0.013 0.000 0.218 165 A C 2.472 179.468 177.584 -0.980 0.000 1.175 165 A CA 1.720 53.165 52.037 -0.986 0.000 0.628 165 A CB -1.170 16.680 19.000 -1.917 0.000 0.814 165 A HN 0.590 nan 8.150 nan 0.000 0.444 166 A N 0.010 122.379 122.820 -0.753 0.000 1.883 166 A HA 0.099 4.427 4.320 0.013 0.000 0.217 166 A C 2.517 180.106 177.584 0.009 0.000 1.186 166 A CA 2.287 54.164 52.037 -0.267 0.000 0.624 166 A CB -1.087 17.793 19.000 -0.199 0.000 0.822 166 A HN 1.114 nan 8.150 nan 0.000 0.444 167 A N -0.956 121.901 122.820 0.061 0.000 1.972 167 A HA 0.033 4.360 4.320 0.013 0.000 0.219 167 A C 1.837 179.440 177.584 0.032 0.000 1.169 167 A CA 1.456 53.594 52.037 0.167 0.000 0.635 167 A CB -0.316 18.815 19.000 0.218 0.000 0.810 167 A HN 0.390 nan 8.150 nan 0.000 0.446 168 L N 0.144 121.317 121.223 -0.084 0.000 2.558 168 L HA 0.062 4.409 4.340 0.013 0.000 0.225 168 L C 0.317 177.128 176.870 -0.098 0.000 1.128 168 L CA 0.838 55.597 54.840 -0.134 0.000 0.868 168 L CB -1.313 40.602 42.059 -0.240 0.000 1.006 168 L HN 0.167 nan 8.230 nan 0.000 0.454 169 T N 0.736 115.259 114.554 -0.052 0.000 2.737 169 T HA 0.192 4.549 4.350 0.013 0.000 0.296 169 T C 1.349 176.078 174.700 0.048 0.000 0.922 169 T CA 0.109 62.243 62.100 0.057 0.000 1.079 169 T CB 0.998 70.005 68.868 0.231 0.000 0.892 169 T HN 0.333 nan 8.240 nan 0.000 0.514 170 T N -1.496 113.076 114.554 0.029 0.000 3.040 170 T HA 0.072 4.429 4.350 0.013 0.000 0.266 170 T C 2.043 176.763 174.700 0.033 0.000 1.005 170 T CA 0.171 62.272 62.100 0.002 0.000 0.906 170 T CB 0.043 68.892 68.868 -0.031 0.000 1.082 170 T HN 0.488 nan 8.240 nan 0.000 0.531 171 S N 1.268 117.008 115.700 0.068 0.000 2.395 171 S HA 0.195 4.673 4.470 0.013 0.000 0.225 171 S C 0.934 175.591 174.600 0.094 0.000 1.027 171 S CA 0.336 58.579 58.200 0.071 0.000 0.965 171 S CB -0.219 63.027 63.200 0.076 0.000 0.812 171 S HN 0.566 nan 8.310 nan 0.000 0.482 172 S N -0.703 115.081 115.700 0.139 0.000 2.572 172 S HA 0.366 4.843 4.470 0.013 0.000 0.274 172 S C 0.148 174.915 174.600 0.278 0.000 1.150 172 S CA -0.705 57.601 58.200 0.175 0.000 0.944 172 S CB 1.023 64.306 63.200 0.139 0.000 1.071 172 S HN 0.450 nan 8.310 nan 0.000 0.479 173 H N 3.022 122.209 119.070 0.194 0.000 2.353 173 H HA -0.073 4.491 4.556 0.013 0.000 0.300 173 H C 1.734 177.292 175.328 0.382 0.000 1.090 173 H CA 1.889 58.121 56.048 0.306 0.000 1.327 173 H CB 0.184 30.125 29.762 0.298 0.000 1.383 173 H HN 0.545 nan 8.280 nan 0.000 0.508 174 L N 0.466 121.864 121.223 0.291 0.000 2.046 174 L HA -0.198 4.150 4.340 0.013 0.000 0.208 174 L C 2.242 179.269 176.870 0.262 0.000 1.077 174 L CA 1.363 56.333 54.840 0.218 0.000 0.747 174 L CB -0.501 41.623 42.059 0.109 0.000 0.896 174 L HN 0.314 nan 8.230 nan 0.000 0.432 175 M N -0.754 118.980 119.600 0.224 0.000 2.108 175 M HA -0.209 4.279 4.480 0.013 0.000 0.261 175 M C 2.421 178.935 176.300 0.356 0.000 1.066 175 M CA 1.614 57.045 55.300 0.218 0.000 1.107 175 M CB -1.109 31.603 32.600 0.187 0.000 1.356 175 M HN 0.287 nan 8.290 nan 0.000 0.406 176 R N -1.196 119.523 120.500 0.366 0.000 2.096 176 R HA -0.218 4.130 4.340 0.013 0.000 0.240 176 R C 2.102 178.518 176.300 0.193 0.000 1.139 176 R CA 2.083 58.369 56.100 0.310 0.000 0.952 176 R CB -0.472 29.924 30.300 0.159 0.000 0.854 176 R HN 0.454 nan 8.270 nan 0.000 0.436 177 W N -0.687 120.812 121.300 0.332 0.000 2.518 177 W HA -0.061 4.607 4.660 0.013 0.000 0.273 177 W C 1.927 178.621 176.519 0.291 0.000 1.247 177 W CA -0.163 57.331 57.345 0.248 0.000 1.288 177 W CB -0.254 29.256 29.460 0.084 0.000 1.107 177 W HN 0.028 nan 8.180 nan 0.000 0.586 178 F N -0.770 119.346 119.950 0.277 0.000 2.146 178 F HA -0.107 4.428 4.527 0.013 0.000 0.298 178 F C 1.705 177.589 175.800 0.139 0.000 1.096 178 F CA 1.325 59.401 58.000 0.127 0.000 1.275 178 F CB -0.993 37.980 39.000 -0.045 0.000 1.008 178 F HN -0.148 nan 8.300 nan 0.000 0.480 179 W N -1.085 120.214 121.300 -0.002 0.000 2.335 179 W HA -0.275 4.394 4.660 0.014 0.000 0.311 179 W C 2.503 178.923 176.519 -0.166 0.000 1.213 179 W CA 1.632 58.881 57.345 -0.159 0.000 1.274 179 W CB -1.044 28.368 29.460 -0.080 0.000 1.148 179 W HN 0.147 nan 8.180 nan 0.000 0.498 180 Y N 0.889 121.213 120.300 0.039 0.000 2.207 180 Y HA -0.264 4.294 4.550 0.013 0.000 0.287 180 Y C 2.254 178.151 175.900 -0.005 0.000 1.156 180 Y CA 2.019 60.052 58.100 -0.113 0.000 1.182 180 Y CB -0.743 37.666 38.460 -0.085 0.000 0.979 180 Y HN -0.073 nan 8.280 nan 0.000 0.521 181 A N 0.109 123.079 122.820 0.250 0.000 1.897 181 A HA -0.118 4.210 4.320 0.013 0.000 0.215 181 A C 2.266 179.837 177.584 -0.022 0.000 1.181 181 A CA 1.715 53.844 52.037 0.153 0.000 0.620 181 A CB -0.999 18.106 19.000 0.174 0.000 0.821 181 A HN 0.530 nan 8.150 nan 0.000 0.443 182 I N -0.701 119.774 120.570 -0.158 0.000 2.226 182 I HA -0.228 3.949 4.170 0.013 0.000 0.245 182 I C 2.818 178.901 176.117 -0.056 0.000 1.100 182 I CA 1.529 62.737 61.300 -0.154 0.000 1.374 182 I CB -0.282 37.572 38.000 -0.243 0.000 1.057 182 I HN 0.387 nan 8.210 nan 0.000 0.413 183 S N -0.052 115.595 115.700 -0.088 0.000 2.370 183 S HA -0.220 4.258 4.470 0.013 0.000 0.226 183 S C 2.239 176.796 174.600 -0.072 0.000 1.033 183 S CA 1.660 59.787 58.200 -0.122 0.000 1.011 183 S CB -0.368 62.661 63.200 -0.286 0.000 0.852 183 S HN 0.524 nan 8.310 nan 0.000 0.457 184 C N 1.405 120.653 119.300 -0.086 0.000 2.425 184 C HA 0.102 4.570 4.460 0.013 0.000 0.277 184 C C 3.024 178.074 174.990 0.100 0.000 1.280 184 C CA 0.565 59.611 59.018 0.046 0.000 1.744 184 C CB -1.640 26.130 27.740 0.050 0.000 1.989 184 C HN 0.730 nan 8.230 nan 0.000 0.491 185 A N -1.049 121.802 122.820 0.052 0.000 1.969 185 A HA -0.167 4.161 4.320 0.013 0.000 0.218 185 A C 2.079 179.695 177.584 0.053 0.000 1.169 185 A CA 1.997 54.055 52.037 0.035 0.000 0.635 185 A CB -0.874 18.139 19.000 0.022 0.000 0.810 185 A HN 0.674 nan 8.150 nan 0.000 0.445 186 C N -1.895 117.480 119.300 0.125 0.000 2.457 186 C HA -0.005 4.463 4.460 0.013 0.000 0.278 186 C C 2.337 177.457 174.990 0.216 0.000 1.309 186 C CA 0.691 59.843 59.018 0.223 0.000 1.735 186 C CB -1.530 26.364 27.740 0.257 0.000 1.992 186 C HN 0.672 nan 8.230 nan 0.000 0.493 187 F N 3.077 123.035 119.950 0.014 0.000 2.134 187 F HA -0.100 4.435 4.527 0.013 0.000 0.299 187 F C 2.179 177.975 175.800 -0.007 0.000 1.097 187 F CA 1.553 59.565 58.000 0.019 0.000 1.264 187 F CB -0.850 38.150 39.000 0.001 0.000 1.001 187 F HN 0.352 nan 8.300 nan 0.000 0.479 188 I N -2.184 118.357 120.570 -0.049 0.000 2.286 188 I HA -0.208 3.970 4.170 0.013 0.000 0.248 188 I C 1.946 177.980 176.117 -0.138 0.000 1.115 188 I CA 1.442 62.637 61.300 -0.175 0.000 1.392 188 I CB -1.282 36.648 38.000 -0.117 0.000 1.065 188 I HN -0.053 nan 8.210 nan 0.000 0.418 189 V N 1.553 121.379 119.914 -0.146 0.000 2.295 189 V HA -0.222 3.906 4.120 0.013 0.000 0.246 189 V C 2.757 178.775 176.094 -0.127 0.000 1.049 189 V CA 1.965 64.123 62.300 -0.236 0.000 1.024 189 V CB -0.525 30.984 31.823 -0.523 0.000 0.648 189 V HN 0.388 nan 8.190 nan 0.000 0.447 190 V N -0.175 119.712 119.914 -0.044 0.000 2.295 190 V HA -0.269 3.859 4.120 0.013 0.000 0.246 190 V C 2.337 178.331 176.094 -0.167 0.000 1.049 190 V CA 2.060 64.328 62.300 -0.052 0.000 1.024 190 V CB -0.618 31.293 31.823 0.147 0.000 0.648 190 V HN 0.438 nan 8.190 nan 0.000 0.447 191 L N -1.275 119.831 121.223 -0.195 0.000 2.079 191 L HA -0.247 4.101 4.340 0.013 0.000 0.210 191 L C 2.488 179.229 176.870 -0.216 0.000 1.081 191 L CA 2.103 56.775 54.840 -0.279 0.000 0.752 191 L CB -0.715 41.087 42.059 -0.427 0.000 0.896 191 L HN 0.415 nan 8.230 nan 0.000 0.433 192 Y N 1.434 121.578 120.300 -0.260 0.000 2.181 192 Y HA -0.277 4.281 4.550 0.013 0.000 0.288 192 Y C 2.444 178.192 175.900 -0.254 0.000 1.146 192 Y CA 1.917 59.881 58.100 -0.226 0.000 1.164 192 Y CB -0.129 38.203 38.460 -0.214 0.000 0.982 192 Y HN 0.223 nan 8.280 nan 0.000 0.515 193 I N -1.393 119.042 120.570 -0.224 0.000 2.394 193 I HA -0.192 3.986 4.170 0.013 0.000 0.251 193 I C 1.962 177.729 176.117 -0.585 0.000 1.136 193 I CA 1.480 62.487 61.300 -0.489 0.000 1.425 193 I CB -1.070 36.492 38.000 -0.729 0.000 1.079 193 I HN 0.204 nan 8.210 nan 0.000 0.425 194 L N 0.060 121.039 121.223 -0.407 0.000 1.988 194 L HA -0.103 4.244 4.340 0.013 0.000 0.207 194 L C 2.628 179.505 176.870 0.012 0.000 1.071 194 L CA 1.534 56.312 54.840 -0.104 0.000 0.744 194 L CB -0.579 41.381 42.059 -0.164 0.000 0.893 194 L HN 0.284 nan 8.230 nan 0.000 0.433 195 L N -1.408 119.726 121.223 -0.149 0.000 2.179 195 L HA -0.101 4.247 4.340 0.013 0.000 0.208 195 L C 2.098 178.858 176.870 -0.183 0.000 1.096 195 L CA 0.471 55.230 54.840 -0.135 0.000 0.779 195 L CB -0.183 41.767 42.059 -0.182 0.000 0.922 195 L HN 0.091 nan 8.230 nan 0.000 0.443 196 V N -1.749 117.942 119.914 -0.371 0.000 2.743 196 V HA 0.029 4.156 4.120 0.013 0.000 0.237 196 V C 2.214 178.148 176.094 -0.268 0.000 1.113 196 V CA 0.688 62.734 62.300 -0.424 0.000 1.141 196 V CB -0.013 31.252 31.823 -0.930 0.000 0.873 196 V HN 0.201 nan 8.190 nan 0.000 0.486 197 E N -0.451 119.578 120.200 -0.284 0.000 2.021 197 E HA -0.125 4.233 4.350 0.013 0.000 0.189 197 E C 2.094 178.711 176.600 0.027 0.000 0.980 197 E CA 1.165 57.492 56.400 -0.121 0.000 0.803 197 E CB -0.313 29.297 29.700 -0.150 0.000 0.766 197 E HN 0.612 nan 8.360 nan 0.000 0.449 198 W N 1.161 122.369 121.300 -0.154 0.000 2.425 198 W HA 0.101 4.769 4.660 0.013 0.000 0.277 198 W C 2.310 178.479 176.519 -0.583 0.000 1.231 198 W CA 0.606 57.729 57.345 -0.370 0.000 1.248 198 W CB -1.088 28.161 29.460 -0.352 0.000 1.117 198 W HN 0.084 nan 8.180 nan 0.000 0.568 199 A N -0.035 122.801 122.820 0.026 0.000 1.972 199 A HA -0.203 4.125 4.320 0.013 0.000 0.219 199 A C 2.023 179.593 177.584 -0.024 0.000 1.169 199 A CA 1.379 53.484 52.037 0.113 0.000 0.635 199 A CB -0.376 18.734 19.000 0.184 0.000 0.810 199 A HN 0.155 nan 8.150 nan 0.000 0.446 200 Q N -0.100 119.675 119.800 -0.041 0.000 2.123 200 Q HA -0.072 4.276 4.340 0.013 0.000 0.196 200 Q C 1.320 177.284 176.000 -0.061 0.000 0.958 200 Q CA 1.256 57.036 55.803 -0.038 0.000 0.841 200 Q CB -0.468 28.255 28.738 -0.026 0.000 0.915 200 Q HN 0.611 nan 8.270 nan 0.000 0.455 201 D N 1.104 121.458 120.400 -0.076 0.000 2.144 201 D HA -0.083 4.565 4.640 0.013 0.000 0.199 201 D C 1.688 177.885 176.300 -0.172 0.000 0.984 201 D CA 1.285 55.227 54.000 -0.097 0.000 0.834 201 D CB -0.065 40.694 40.800 -0.067 0.000 0.955 201 D HN 0.213 nan 8.370 nan 0.000 0.465 202 A N 1.093 123.743 122.820 -0.283 0.000 2.024 202 A HA -0.231 4.097 4.320 0.013 0.000 0.220 202 A C 2.032 179.544 177.584 -0.119 0.000 1.164 202 A CA 1.388 53.261 52.037 -0.273 0.000 0.643 202 A CB -0.357 18.421 19.000 -0.369 0.000 0.806 202 A HN 0.190 nan 8.150 nan 0.000 0.451 203 K N -0.300 120.052 120.400 -0.081 0.000 2.057 203 K HA -0.023 4.305 4.320 0.013 0.000 0.206 203 K C 2.263 178.841 176.600 -0.037 0.000 1.050 203 K CA 1.131 57.394 56.287 -0.039 0.000 0.935 203 K CB -0.322 32.163 32.500 -0.025 0.000 0.715 203 K HN 0.419 nan 8.250 nan 0.000 0.439 204 A N 1.326 124.119 122.820 -0.046 0.000 2.015 204 A HA -0.039 4.288 4.320 0.013 0.000 0.219 204 A C 2.204 179.765 177.584 -0.039 0.000 1.163 204 A CA 1.664 53.679 52.037 -0.037 0.000 0.646 204 A CB -0.429 18.549 19.000 -0.036 0.000 0.806 204 A HN 0.326 nan 8.150 nan 0.000 0.448 205 A N -1.775 121.010 122.820 -0.059 0.000 2.218 205 A HA 0.423 4.751 4.320 0.013 0.000 0.209 205 A C 1.725 179.295 177.584 -0.023 0.000 1.168 205 A CA 1.103 53.109 52.037 -0.052 0.000 0.804 205 A CB -0.820 18.125 19.000 -0.091 0.000 0.834 205 A HN 1.837 nan 8.150 nan 0.000 0.482 206 G N -0.390 108.400 108.800 -0.017 0.000 2.198 206 G HA2 -0.254 3.714 3.960 0.013 0.000 0.257 206 G HA3 -0.254 3.714 3.960 0.013 0.000 0.257 206 G C 0.559 175.477 174.900 0.029 0.000 1.042 206 G CA 1.246 46.352 45.100 0.010 0.000 0.791 206 G HN 1.400 nan 8.290 nan 0.000 0.502 207 T N -4.306 110.242 114.554 -0.009 0.000 3.231 207 T HA 0.660 5.018 4.350 0.013 0.000 0.292 207 T C 2.047 176.729 174.700 -0.031 0.000 1.001 207 T CA 1.086 63.163 62.100 -0.039 0.000 0.920 207 T CB 0.742 69.567 68.868 -0.070 0.000 1.140 207 T HN 1.315 nan 8.240 nan 0.000 0.525 208 A N 3.381 126.202 122.820 0.001 0.000 1.917 208 A HA -0.192 4.136 4.320 0.013 0.000 0.219 208 A C 2.163 179.781 177.584 0.057 0.000 1.182 208 A CA 2.029 54.097 52.037 0.052 0.000 0.633 208 A CB -0.756 18.262 19.000 0.031 0.000 0.819 208 A HN 0.767 nan 8.150 nan 0.000 0.448 209 D N 0.144 120.548 120.400 0.007 0.000 2.120 209 D HA -0.222 4.426 4.640 0.013 0.000 0.191 209 D C 1.825 178.086 176.300 -0.065 0.000 0.994 209 D CA 1.748 55.740 54.000 -0.013 0.000 0.838 209 D CB -0.786 40.014 40.800 -0.000 0.000 0.976 209 D HN 0.423 nan 8.370 nan 0.000 0.447 210 I N 0.116 120.575 120.570 -0.185 0.000 2.315 210 I HA -0.149 4.029 4.170 0.013 0.000 0.248 210 I C 2.232 178.233 176.117 -0.194 0.000 1.117 210 I CA 0.646 61.766 61.300 -0.300 0.000 1.404 210 I CB -0.523 36.987 38.000 -0.817 0.000 1.071 210 I HN -0.045 nan 8.210 nan 0.000 0.419 211 F N 0.208 120.022 119.950 -0.227 0.000 2.134 211 F HA -0.201 4.333 4.527 0.012 0.000 0.299 211 F C 2.732 178.494 175.800 -0.063 0.000 1.097 211 F CA 1.835 59.757 58.000 -0.129 0.000 1.264 211 F CB -0.729 38.213 39.000 -0.097 0.000 1.001 211 F HN 0.082 nan 8.300 nan 0.000 0.479 212 S N -0.769 114.907 115.700 -0.040 0.000 2.383 212 S HA -0.190 4.287 4.470 0.013 0.000 0.229 212 S C 2.012 176.518 174.600 -0.156 0.000 1.030 212 S CA 1.917 60.066 58.200 -0.086 0.000 1.002 212 S CB -0.554 62.651 63.200 0.007 0.000 0.829 212 S HN 0.549 nan 8.310 nan 0.000 0.467 213 T N 2.717 117.192 114.554 -0.131 0.000 2.668 213 T HA 0.025 4.383 4.350 0.013 0.000 0.262 213 T C 1.769 176.398 174.700 -0.118 0.000 1.045 213 T CA 1.425 63.466 62.100 -0.098 0.000 1.152 213 T CB -0.468 68.356 68.868 -0.074 0.000 0.864 213 T HN 0.307 nan 8.240 nan 0.000 0.419 214 L N 0.950 122.071 121.223 -0.171 0.000 2.083 214 L HA -0.099 4.249 4.340 0.013 0.000 0.209 214 L C 2.734 179.512 176.870 -0.153 0.000 1.083 214 L CA 1.327 56.109 54.840 -0.095 0.000 0.752 214 L CB -0.563 41.418 42.059 -0.129 0.000 0.899 214 L HN 0.246 nan 8.230 nan 0.000 0.433 215 K N 0.540 120.666 120.400 -0.457 0.000 2.057 215 K HA -0.234 4.093 4.320 0.013 0.000 0.207 215 K C 2.205 178.654 176.600 -0.253 0.000 1.049 215 K CA 1.422 57.401 56.287 -0.514 0.000 0.931 215 K CB -0.081 31.937 32.500 -0.802 0.000 0.714 215 K HN 0.107 nan 8.250 nan 0.000 0.440 216 L N 1.514 122.633 121.223 -0.174 0.000 2.027 216 L HA -0.123 4.225 4.340 0.013 0.000 0.206 216 L C 2.160 179.006 176.870 -0.039 0.000 1.074 216 L CA 1.348 56.135 54.840 -0.088 0.000 0.745 216 L CB -0.809 41.216 42.059 -0.057 0.000 0.898 216 L HN 0.249 nan 8.230 nan 0.000 0.433 217 L N -0.806 120.413 121.223 -0.006 0.000 2.012 217 L HA -0.190 4.158 4.340 0.013 0.000 0.210 217 L C 2.342 179.254 176.870 0.071 0.000 1.073 217 L CA 2.475 57.356 54.840 0.067 0.000 0.748 217 L CB -1.158 40.981 42.059 0.134 0.000 0.891 217 L HN 0.357 nan 8.230 nan 0.000 0.431 218 T N -1.047 113.499 114.554 -0.013 0.000 2.595 218 T HA -0.194 4.164 4.350 0.013 0.000 0.264 218 T C 1.950 176.527 174.700 -0.205 0.000 1.058 218 T CA 1.965 63.953 62.100 -0.187 0.000 1.166 218 T CB -0.553 68.053 68.868 -0.437 0.000 0.863 218 T HN 0.196 nan 8.240 nan 0.000 0.415 219 V N 1.334 121.130 119.914 -0.198 0.000 2.282 219 V HA -0.178 3.949 4.120 0.013 0.000 0.249 219 V C 2.688 178.830 176.094 0.080 0.000 1.057 219 V CA 1.530 63.774 62.300 -0.093 0.000 1.032 219 V CB -0.846 30.907 31.823 -0.118 0.000 0.645 219 V HN 0.316 nan 8.190 nan 0.000 0.447 220 V N -0.831 119.126 119.914 0.071 0.000 2.358 220 V HA -0.268 3.860 4.120 0.013 0.000 0.246 220 V C 2.450 178.657 176.094 0.189 0.000 1.047 220 V CA 1.903 64.271 62.300 0.113 0.000 1.035 220 V CB -0.556 31.313 31.823 0.076 0.000 0.658 220 V HN 0.404 nan 8.190 nan 0.000 0.452 221 M N -1.669 118.074 119.600 0.239 0.000 2.123 221 M HA -0.115 4.372 4.480 0.013 0.000 0.263 221 M C 2.104 178.699 176.300 0.491 0.000 1.069 221 M CA 1.596 57.080 55.300 0.305 0.000 1.133 221 M CB -1.238 31.560 32.600 0.330 0.000 1.356 221 M HN 0.448 nan 8.290 nan 0.000 0.415 222 W N 1.144 122.586 121.300 0.237 0.000 2.338 222 W HA -0.110 4.557 4.660 0.013 0.000 0.304 222 W C 2.334 179.063 176.519 0.350 0.000 1.212 222 W CA 0.871 58.372 57.345 0.261 0.000 1.264 222 W CB -1.418 28.120 29.460 0.130 0.000 1.142 222 W HN 0.175 nan 8.180 nan 0.000 0.512 223 L N -0.196 121.396 121.223 0.615 0.000 2.189 223 L HA -0.161 4.187 4.340 0.013 0.000 0.214 223 L C 2.512 179.589 176.870 0.345 0.000 1.097 223 L CA 1.399 56.543 54.840 0.507 0.000 0.764 223 L CB -1.241 41.009 42.059 0.318 0.000 0.900 223 L HN 0.133 nan 8.230 nan 0.000 0.436 224 G N -1.507 107.452 108.800 0.265 0.000 2.448 224 G HA2 -0.230 3.737 3.960 0.013 0.000 0.218 224 G HA3 -0.230 3.737 3.960 0.013 0.000 0.218 224 G C 1.188 176.155 174.900 0.111 0.000 1.135 224 G CA 0.188 45.365 45.100 0.129 0.000 0.784 224 G HN 0.262 nan 8.290 nan 0.000 0.543 225 Y N 1.775 122.137 120.300 0.103 0.000 2.128 225 Y HA -0.079 4.478 4.550 0.012 0.000 0.284 225 Y C 0.597 176.666 175.900 0.281 0.000 1.154 225 Y CA 1.855 60.051 58.100 0.159 0.000 1.149 225 Y CB -1.141 37.179 38.460 -0.232 0.000 0.976 225 Y HN 0.248 nan 8.280 nan 0.000 0.505 226 P HA -0.124 nan 4.420 nan 0.000 0.223 226 P C 1.348 178.948 177.300 0.500 0.000 1.151 226 P CA 1.569 64.870 63.100 0.334 0.000 0.787 226 P CB -0.066 31.723 31.700 0.149 0.000 0.788 227 I N -0.673 120.118 120.570 0.368 0.000 2.233 227 I HA -0.152 4.025 4.170 0.013 0.000 0.243 227 I C 2.537 178.821 176.117 0.277 0.000 1.093 227 I CA 0.992 62.475 61.300 0.304 0.000 1.380 227 I CB -0.712 37.407 38.000 0.199 0.000 1.067 227 I HN -0.205 nan 8.210 nan 0.000 0.413 228 V N 0.016 120.060 119.914 0.217 0.000 2.343 228 V HA -0.305 3.823 4.120 0.013 0.000 0.247 228 V C 2.165 178.400 176.094 0.236 0.000 1.051 228 V CA 2.022 64.370 62.300 0.080 0.000 1.036 228 V CB -0.694 30.978 31.823 -0.252 0.000 0.654 228 V HN 0.572 nan 8.190 nan 0.000 0.451 229 W N 0.763 122.247 121.300 0.307 0.000 2.333 229 W HA -0.256 4.411 4.660 0.012 0.000 0.316 229 W C 2.505 179.208 176.519 0.306 0.000 1.215 229 W CA 2.420 60.000 57.345 0.391 0.000 1.278 229 W CB -0.327 29.403 29.460 0.451 0.000 1.154 229 W HN 0.193 nan 8.180 nan 0.000 0.486 230 A N -0.415 122.843 122.820 0.731 0.000 2.019 230 A HA -0.146 4.182 4.320 0.013 0.000 0.219 230 A C 1.955 179.718 177.584 0.298 0.000 1.164 230 A CA 1.692 54.075 52.037 0.576 0.000 0.644 230 A CB -0.840 18.465 19.000 0.510 0.000 0.805 230 A HN 0.414 nan 8.150 nan 0.000 0.449 231 L N -1.186 120.156 121.223 0.197 0.000 2.249 231 L HA 0.134 4.481 4.340 0.013 0.000 0.207 231 L C 1.926 178.815 176.870 0.032 0.000 1.090 231 L CA 0.162 55.050 54.840 0.080 0.000 0.802 231 L CB -0.588 41.505 42.059 0.056 0.000 0.947 231 L HN 0.450 nan 8.230 nan 0.000 0.453 232 G N -0.771 108.046 108.800 0.028 0.000 2.553 232 G HA2 0.130 4.098 3.960 0.013 0.000 0.278 232 G HA3 0.130 4.098 3.960 0.013 0.000 0.278 232 G C 0.915 175.800 174.900 -0.024 0.000 1.349 232 G CA -0.123 44.974 45.100 -0.004 0.000 1.037 232 G HN -0.121 nan 8.290 nan 0.000 0.508 233 V N -0.186 119.722 119.914 -0.010 0.000 2.688 233 V HA -0.092 4.036 4.120 0.013 0.000 0.256 233 V C 2.448 178.527 176.094 -0.025 0.000 1.084 233 V CA 2.368 64.679 62.300 0.018 0.000 1.103 233 V CB -0.454 31.387 31.823 0.030 0.000 0.688 233 V HN 0.648 nan 8.190 nan 0.000 0.480 234 E N 0.131 120.157 120.200 -0.290 0.000 2.208 234 E HA 0.031 4.388 4.350 0.013 0.000 0.193 234 E C 1.495 177.785 176.600 -0.516 0.000 0.988 234 E CA 1.067 57.063 56.400 -0.673 0.000 0.828 234 E CB -0.138 28.507 29.700 -1.759 0.000 0.763 234 E HN 0.708 nan 8.360 nan 0.000 0.478 235 G N 0.363 109.020 108.800 -0.239 0.000 3.198 235 G HA2 0.039 4.006 3.960 0.013 0.000 0.203 235 G HA3 0.039 4.006 3.960 0.013 0.000 0.203 235 G C 0.963 176.011 174.900 0.247 0.000 1.950 235 G CA 0.142 45.339 45.100 0.162 0.000 0.798 235 G HN 0.112 nan 8.290 nan 0.000 0.720 236 V N 0.973 121.000 119.914 0.188 0.000 3.380 236 V HA 0.368 4.496 4.120 0.013 0.000 0.268 236 V C 1.760 177.769 176.094 -0.143 0.000 1.168 236 V CA 1.520 63.773 62.300 -0.078 0.000 1.156 236 V CB -0.767 30.894 31.823 -0.270 0.000 0.785 236 V HN 1.657 nan 8.190 nan 0.000 0.487 237 A N -0.696 122.123 122.820 -0.002 0.000 2.745 237 A HA -0.181 4.146 4.320 0.013 0.000 0.296 237 A C 1.295 178.854 177.584 -0.042 0.000 1.500 237 A CA 1.148 53.196 52.037 0.017 0.000 0.766 237 A CB -2.232 16.833 19.000 0.108 0.000 1.030 237 A HN 1.591 nan 8.150 nan 0.000 0.489 238 V N -4.071 115.792 119.914 -0.084 0.000 3.354 238 V HA 0.486 4.614 4.120 0.013 0.000 0.258 238 V C 0.678 176.713 176.094 -0.098 0.000 1.159 238 V CA 0.741 62.978 62.300 -0.104 0.000 1.125 238 V CB -0.172 31.576 31.823 -0.125 0.000 0.774 238 V HN 0.528 nan 8.190 nan 0.000 0.464 239 L N 1.571 122.754 121.223 -0.067 0.000 2.322 239 L HA 0.708 5.056 4.340 0.013 0.000 0.281 239 L C -2.527 174.342 176.870 -0.001 0.000 1.014 239 L CA -1.900 52.893 54.840 -0.077 0.000 0.815 239 L CB 1.383 43.424 42.059 -0.029 0.000 1.247 239 L HN 0.004 nan 8.230 nan 0.000 0.421 240 P HA 0.079 nan 4.420 nan 0.000 0.274 240 P C 0.947 178.381 177.300 0.223 0.000 1.237 240 P CA -0.330 62.858 63.100 0.147 0.000 0.793 240 P CB 0.929 32.761 31.700 0.219 0.000 0.977 241 V N 2.727 122.755 119.914 0.191 0.000 2.469 241 V HA -0.191 3.936 4.120 0.013 0.000 0.251 241 V C 2.039 178.250 176.094 0.195 0.000 1.064 241 V CA 2.855 65.263 62.300 0.180 0.000 1.066 241 V CB -1.466 30.464 31.823 0.178 0.000 0.667 241 V HN 0.798 nan 8.190 nan 0.000 0.461 242 G N -1.921 107.007 108.800 0.214 0.000 2.448 242 G HA2 -0.256 3.711 3.960 0.013 0.000 0.219 242 G HA3 -0.256 3.711 3.960 0.013 0.000 0.219 242 G C 1.279 176.268 174.900 0.148 0.000 1.127 242 G CA 1.237 46.423 45.100 0.143 0.000 0.766 242 G HN 0.624 nan 8.290 nan 0.000 0.552 243 Y N 1.205 121.591 120.300 0.142 0.000 2.301 243 Y HA -0.002 4.557 4.550 0.014 0.000 0.295 243 Y C 3.292 179.256 175.900 0.107 0.000 1.119 243 Y CA 1.402 59.587 58.100 0.142 0.000 1.162 243 Y CB -0.714 37.788 38.460 0.070 0.000 1.046 243 Y HN 0.239 nan 8.280 nan 0.000 0.538 244 T N -3.159 111.521 114.554 0.210 0.000 2.788 244 T HA -0.228 4.130 4.350 0.013 0.000 0.268 244 T C 2.170 176.880 174.700 0.018 0.000 1.044 244 T CA 1.456 63.565 62.100 0.016 0.000 1.139 244 T CB -0.861 68.019 68.868 0.020 0.000 0.867 244 T HN 0.241 nan 8.240 nan 0.000 0.454 245 S N -0.334 115.460 115.700 0.157 0.000 2.382 245 S HA -0.072 4.406 4.470 0.013 0.000 0.228 245 S C 1.669 176.340 174.600 0.118 0.000 1.027 245 S CA 0.994 59.301 58.200 0.178 0.000 0.991 245 S CB -0.748 62.488 63.200 0.060 0.000 0.823 245 S HN 0.752 nan 8.310 nan 0.000 0.469 246 W N 1.337 122.680 121.300 0.073 0.000 2.436 246 W HA 0.104 4.773 4.660 0.013 0.000 0.284 246 W C 2.635 179.179 176.519 0.041 0.000 1.225 246 W CA 0.656 58.027 57.345 0.043 0.000 1.271 246 W CB -0.344 29.095 29.460 -0.035 0.000 1.114 246 W HN 0.393 nan 8.180 nan 0.000 0.559 247 A N -0.683 122.278 122.820 0.235 0.000 1.877 247 A HA -0.247 4.081 4.320 0.013 0.000 0.216 247 A C 1.610 179.227 177.584 0.055 0.000 1.186 247 A CA 1.598 53.681 52.037 0.078 0.000 0.620 247 A CB -1.364 17.589 19.000 -0.079 0.000 0.822 247 A HN 0.365 nan 8.150 nan 0.000 0.443 248 Y N 0.050 120.415 120.300 0.109 0.000 2.181 248 Y HA -0.148 4.410 4.550 0.013 0.000 0.288 248 Y C 3.164 179.142 175.900 0.131 0.000 1.146 248 Y CA 1.020 59.170 58.100 0.084 0.000 1.164 248 Y CB -0.953 37.659 38.460 0.252 0.000 0.982 248 Y HN 0.346 nan 8.280 nan 0.000 0.515 249 S N -0.386 115.509 115.700 0.325 0.000 2.383 249 S HA -0.214 4.263 4.470 0.013 0.000 0.229 249 S C 2.295 177.027 174.600 0.221 0.000 1.030 249 S CA 1.113 59.449 58.200 0.225 0.000 1.002 249 S CB -0.511 62.644 63.200 -0.075 0.000 0.829 249 S HN 0.458 nan 8.310 nan 0.000 0.467 250 A N 1.370 124.345 122.820 0.258 0.000 1.873 250 A HA 0.093 4.420 4.320 0.013 0.000 0.215 250 A C 2.176 179.830 177.584 0.117 0.000 1.186 250 A CA 1.296 53.460 52.037 0.212 0.000 0.616 250 A CB -0.807 18.307 19.000 0.189 0.000 0.823 250 A HN 0.555 nan 8.150 nan 0.000 0.442 251 L N -0.395 120.858 121.223 0.049 0.000 2.042 251 L HA -0.235 4.113 4.340 0.013 0.000 0.210 251 L C 2.146 179.055 176.870 0.066 0.000 1.076 251 L CA 1.647 56.463 54.840 -0.041 0.000 0.749 251 L CB -0.764 41.030 42.059 -0.442 0.000 0.893 251 L HN 0.295 nan 8.230 nan 0.000 0.432 252 D N 0.207 120.670 120.400 0.106 0.000 2.117 252 D HA -0.143 4.505 4.640 0.013 0.000 0.197 252 D C 2.267 178.403 176.300 -0.273 0.000 0.987 252 D CA 1.145 55.149 54.000 0.006 0.000 0.829 252 D CB -0.145 40.730 40.800 0.125 0.000 0.961 252 D HN 0.284 nan 8.370 nan 0.000 0.460 253 I N 0.179 120.680 120.570 -0.116 0.000 2.264 253 I HA -0.243 3.935 4.170 0.013 0.000 0.248 253 I C 2.093 178.244 176.117 0.057 0.000 1.111 253 I CA 0.702 61.994 61.300 -0.014 0.000 1.382 253 I CB -0.007 38.125 38.000 0.220 0.000 1.060 253 I HN -0.058 nan 8.210 nan 0.000 0.418 254 V N 0.389 120.352 119.914 0.080 0.000 2.341 254 V HA -0.021 4.107 4.120 0.013 0.000 0.240 254 V C 2.569 178.771 176.094 0.179 0.000 1.035 254 V CA 1.454 63.842 62.300 0.147 0.000 1.033 254 V CB -0.881 31.026 31.823 0.139 0.000 0.678 254 V HN 0.401 nan 8.190 nan 0.000 0.464 255 A N -0.433 122.475 122.820 0.147 0.000 2.076 255 A HA -0.195 4.133 4.320 0.013 0.000 0.220 255 A C 2.198 179.822 177.584 0.066 0.000 1.160 255 A CA 1.995 54.127 52.037 0.159 0.000 0.653 255 A CB -0.245 18.877 19.000 0.203 0.000 0.801 255 A HN 0.593 nan 8.150 nan 0.000 0.455 256 K N -2.316 118.090 120.400 0.011 0.000 2.324 256 K HA 0.160 4.488 4.320 0.013 0.000 0.222 256 K C 1.834 178.616 176.600 0.304 0.000 1.107 256 K CA 0.650 56.959 56.287 0.037 0.000 0.873 256 K CB -0.207 32.151 32.500 -0.238 0.000 1.270 256 K HN 0.385 nan 8.250 nan 0.000 0.456 257 Y N 1.193 121.712 120.300 0.365 0.000 2.153 257 Y HA -0.098 4.464 4.550 0.020 0.000 0.289 257 Y C 2.279 178.451 175.900 0.455 0.000 1.127 257 Y CA 0.166 58.526 58.100 0.432 0.000 1.131 257 Y CB -0.784 37.852 38.460 0.294 0.000 0.995 257 Y HN 0.025 nan 8.280 nan 0.000 0.505 258 I N -0.213 120.638 120.570 0.468 0.000 2.315 258 I HA -0.235 3.942 4.170 0.013 0.000 0.248 258 I C 2.316 178.656 176.117 0.372 0.000 1.117 258 I CA 0.788 62.319 61.300 0.385 0.000 1.404 258 I CB -0.725 37.434 38.000 0.265 0.000 1.071 258 I HN 0.161 nan 8.210 nan 0.000 0.419 259 F N 1.382 121.459 119.950 0.211 0.000 2.102 259 F HA -0.196 4.338 4.527 0.011 0.000 0.298 259 F C 2.314 178.176 175.800 0.102 0.000 1.105 259 F CA 1.866 59.950 58.000 0.141 0.000 1.239 259 F CB -0.735 38.344 39.000 0.130 0.000 0.991 259 F HN 0.072 nan 8.300 nan 0.000 0.474 260 A N 0.086 123.019 122.820 0.190 0.000 1.933 260 A HA -0.191 4.136 4.320 0.013 0.000 0.218 260 A C 2.170 179.523 177.584 -0.386 0.000 1.175 260 A CA 1.592 53.531 52.037 -0.164 0.000 0.628 260 A CB -1.640 17.327 19.000 -0.056 0.000 0.814 260 A HN 0.604 nan 8.150 nan 0.000 0.444 261 F N 0.573 120.447 119.950 -0.127 0.000 2.113 261 F HA -0.115 4.419 4.527 0.010 0.000 0.297 261 F C 1.906 177.666 175.800 -0.067 0.000 1.103 261 F CA 1.761 59.756 58.000 -0.008 0.000 1.248 261 F CB -0.240 38.908 39.000 0.246 0.000 0.999 261 F HN 0.134 nan 8.300 nan 0.000 0.475 262 L N -0.263 120.965 121.223 0.009 0.000 2.083 262 L HA -0.212 4.136 4.340 0.013 0.000 0.209 262 L C 2.388 179.113 176.870 -0.241 0.000 1.083 262 L CA 0.832 55.618 54.840 -0.091 0.000 0.752 262 L CB -0.855 41.208 42.059 0.006 0.000 0.899 262 L HN 0.310 nan 8.230 nan 0.000 0.433 263 L N -0.510 120.488 121.223 -0.375 0.000 2.027 263 L HA -0.157 4.190 4.340 0.013 0.000 0.206 263 L C 2.246 178.980 176.870 -0.227 0.000 1.074 263 L CA 1.741 56.372 54.840 -0.349 0.000 0.745 263 L CB -0.564 41.156 42.059 -0.566 0.000 0.898 263 L HN 0.043 nan 8.230 nan 0.000 0.433 264 L N 0.279 121.299 121.223 -0.339 0.000 2.093 264 L HA -0.155 4.193 4.340 0.013 0.000 0.208 264 L C 2.462 179.165 176.870 -0.279 0.000 1.085 264 L CA 1.494 56.157 54.840 -0.295 0.000 0.755 264 L CB -1.396 40.431 42.059 -0.387 0.000 0.904 264 L HN 0.474 nan 8.230 nan 0.000 0.435 265 N N -1.129 117.313 118.700 -0.429 0.000 2.223 265 N HA -0.278 4.470 4.740 0.013 0.000 0.185 265 N C 2.055 177.455 175.510 -0.185 0.000 1.016 265 N CA 1.246 54.060 53.050 -0.395 0.000 0.863 265 N CB -0.022 38.087 38.487 -0.631 0.000 0.983 265 N HN 0.463 nan 8.380 nan 0.000 0.429 266 Y N 1.057 121.224 120.300 -0.222 0.000 2.133 266 Y HA -0.116 4.441 4.550 0.012 0.000 0.287 266 Y C 2.369 178.199 175.900 -0.118 0.000 1.134 266 Y CA 1.078 59.094 58.100 -0.140 0.000 1.133 266 Y CB -0.749 37.634 38.460 -0.128 0.000 0.987 266 Y HN -0.013 nan 8.280 nan 0.000 0.502 267 L N 0.602 121.755 121.223 -0.116 0.000 2.043 267 L HA -0.242 4.105 4.340 0.013 0.000 0.212 267 L C 2.591 179.328 176.870 -0.222 0.000 1.075 267 L CA 2.818 57.559 54.840 -0.164 0.000 0.752 267 L CB -1.197 40.831 42.059 -0.051 0.000 0.891 267 L HN 0.600 nan 8.230 nan 0.000 0.432 268 T N -5.465 108.979 114.554 -0.183 0.000 2.962 268 T HA -0.062 4.295 4.350 0.013 0.000 0.270 268 T C 1.747 176.350 174.700 -0.163 0.000 1.088 268 T CA 1.308 63.324 62.100 -0.140 0.000 1.127 268 T CB -0.392 68.416 68.868 -0.099 0.000 0.883 268 T HN 0.312 nan 8.240 nan 0.000 0.493 269 S N 1.759 117.317 115.700 -0.236 0.000 2.517 269 S HA 0.216 4.693 4.470 0.013 0.000 0.214 269 S C 0.414 174.836 174.600 -0.297 0.000 0.991 269 S CA -0.226 57.840 58.200 -0.223 0.000 0.906 269 S CB -0.018 63.066 63.200 -0.192 0.000 0.789 269 S HN 0.629 nan 8.310 nan 0.000 0.513 270 N N 0.900 119.325 118.700 -0.458 0.000 2.622 270 N HA 0.175 4.922 4.740 0.013 0.000 0.304 270 N C 0.453 175.787 175.510 -0.293 0.000 1.844 270 N CA -0.124 52.660 53.050 -0.444 0.000 0.886 270 N CB 0.643 38.646 38.487 -0.807 0.000 1.366 270 N HN 0.249 nan 8.380 nan 0.000 0.491 271 E N 0.558 120.644 120.200 -0.190 0.000 2.153 271 E HA -0.119 4.239 4.350 0.013 0.000 0.194 271 E C 1.842 178.397 176.600 -0.074 0.000 0.988 271 E CA 1.261 57.593 56.400 -0.113 0.000 0.811 271 E CB -0.001 29.648 29.700 -0.085 0.000 0.746 271 E HN 0.532 nan 8.360 nan 0.000 0.466 272 G N 0.221 108.977 108.800 -0.073 0.000 2.443 272 G HA2 -0.178 3.790 3.960 0.013 0.000 0.219 272 G HA3 -0.178 3.790 3.960 0.013 0.000 0.219 272 G C 1.552 176.433 174.900 -0.031 0.000 1.131 272 G CA 0.764 45.836 45.100 -0.045 0.000 0.775 272 G HN 0.209 nan 8.290 nan 0.000 0.547 273 V N 1.089 120.983 119.914 -0.033 0.000 2.323 273 V HA -0.141 3.986 4.120 0.013 0.000 0.244 273 V C 3.017 179.122 176.094 0.018 0.000 1.041 273 V CA 1.741 64.046 62.300 0.008 0.000 1.025 273 V CB -0.320 31.538 31.823 0.057 0.000 0.656 273 V HN 0.381 nan 8.190 nan 0.000 0.451 274 V N -0.442 119.484 119.914 0.019 0.000 3.461 274 V HA 0.109 4.237 4.120 0.013 0.000 0.267 274 V C 1.214 177.304 176.094 -0.007 0.000 1.186 274 V CA 0.429 62.738 62.300 0.016 0.000 1.154 274 V CB -0.934 30.909 31.823 0.033 0.000 0.802 274 V HN 0.548 nan 8.190 nan 0.000 0.474 275 S N 0.533 116.225 115.700 -0.013 0.000 2.585 275 S HA 0.663 5.140 4.470 0.013 0.000 0.273 275 S C 0.469 175.061 174.600 -0.014 0.000 1.339 275 S CA 0.362 58.553 58.200 -0.016 0.000 1.028 275 S CB 0.717 63.905 63.200 -0.019 0.000 0.906 275 S HN 2.091 nan 8.310 nan 0.000 0.528 276 G N 0.000 108.792 108.800 -0.013 0.000 5.446 276 G HA2 0.000 3.968 3.960 0.013 0.000 0.244 276 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 276 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 276 G HN 0.000 nan 8.290 nan 0.000 0.925