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 1rlo_1_C DATA FIRST_RESID 3 DATA SEQUENCE VKVIVTXMDG TFLNDAKTYN QPRFMAQYQE LKKRGIKFVV ASGNQYYQLI DATA SEQUENCE SFFPELKDEI SFVAENGALV YEHGKQLFHG ELTRHESRIV IGELLKDKQL DATA SEQUENCE NFVACGLQSA YVSENAPEAF VALMAKHYHR LKPVKDYQEI DDVLFKFSLN DATA SEQUENCE LPDEQIPLVI DKLHVALDGI MKPVTSGFGF IDLIIPGLHK ANGISRLLKR DATA SEQUENCE WDLSPQNVVA IGDSGNDAEM LKMARYSFAM GNAAENIKQI ARYATDDNNH DATA SEQUENCE EGALNVIQAV LDNTYPFN 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.049 176.094 -0.074 0.000 1.182 3 V CA 0.000 62.251 62.300 -0.082 0.000 1.235 3 V CB 0.000 31.638 31.823 -0.309 0.000 1.184 4 K N 2.033 122.417 120.400 -0.026 0.000 2.440 4 K HA 0.481 4.802 4.320 0.001 0.000 0.207 4 K C -0.346 176.212 176.600 -0.071 0.000 1.112 4 K CA 0.385 56.638 56.287 -0.056 0.000 1.036 4 K CB 1.998 34.483 32.500 -0.024 0.000 0.935 4 K HN 0.465 nan 8.250 nan 0.000 0.564 5 V N 1.813 121.720 119.914 -0.013 0.000 2.851 5 V HA 0.463 4.584 4.120 0.001 0.000 0.307 5 V C -0.924 175.187 176.094 0.028 0.000 1.129 5 V CA -0.807 61.499 62.300 0.010 0.000 0.932 5 V CB 2.796 34.695 31.823 0.126 0.000 1.024 5 V HN -0.039 nan 8.190 nan 0.000 0.426 6 I N 4.112 124.692 120.570 0.017 0.000 2.410 6 I HA 0.546 4.716 4.170 0.001 0.000 0.286 6 I C -0.831 175.230 176.117 -0.094 0.000 1.009 6 I CA -0.790 60.526 61.300 0.027 0.000 1.111 6 I CB 2.052 40.120 38.000 0.113 0.000 1.262 6 I HN 0.303 nan 8.210 nan 0.000 0.443 7 V N 4.954 124.815 119.914 -0.089 0.000 2.459 7 V HA 0.575 4.696 4.120 0.001 0.000 0.295 7 V C 0.072 176.055 176.094 -0.184 0.000 1.029 7 V CA -0.321 61.852 62.300 -0.212 0.000 0.874 7 V CB 1.790 33.550 31.823 -0.104 0.000 0.985 7 V HN 0.786 nan 8.190 nan 0.000 0.438 11 D N 2.088 122.459 120.400 -0.048 0.000 2.487 11 D HA 0.383 5.024 4.640 0.001 0.000 0.243 11 D C 1.303 177.631 176.300 0.046 0.000 1.154 11 D CA 1.815 55.818 54.000 0.005 0.000 0.876 11 D CB 0.407 41.231 40.800 0.041 0.000 1.161 11 D HN 0.773 nan 8.370 nan 0.000 0.478 12 G N 2.057 110.889 108.800 0.054 0.000 2.155 12 G HA2 -0.314 3.647 3.960 0.001 0.000 0.257 12 G HA3 -0.314 3.647 3.960 0.001 0.000 0.257 12 G C 0.863 175.798 174.900 0.058 0.000 0.983 12 G CA 0.941 46.078 45.100 0.061 0.000 0.676 12 G HN 0.566 nan 8.290 nan 0.000 0.528 13 T N -1.430 113.158 114.554 0.058 0.000 3.216 13 T HA 0.345 4.695 4.350 0.001 0.000 0.167 13 T C 1.395 176.153 174.700 0.097 0.000 0.905 13 T CA 0.564 62.714 62.100 0.083 0.000 1.042 13 T CB -0.154 68.767 68.868 0.090 0.000 1.787 13 T HN 0.216 nan 8.240 nan 0.000 0.355 14 F N 1.346 121.260 119.950 -0.060 0.000 2.293 14 F HA 0.299 4.827 4.527 0.001 0.000 0.300 14 F C -0.016 175.732 175.800 -0.087 0.000 1.086 14 F CA 0.617 58.558 58.000 -0.098 0.000 1.375 14 F CB 0.053 38.950 39.000 -0.171 0.000 1.045 14 F HN 0.023 nan 8.300 nan 0.000 0.516 15 L N 0.703 121.937 121.223 0.019 0.000 2.325 15 L HA 0.251 4.592 4.340 0.001 0.000 0.278 15 L C -0.135 176.729 176.870 -0.010 0.000 1.023 15 L CA -0.883 53.950 54.840 -0.011 0.000 0.811 15 L CB 1.100 43.145 42.059 -0.024 0.000 1.249 15 L HN 0.100 nan 8.230 nan 0.000 0.431 16 N N -0.279 118.415 118.700 -0.010 0.000 2.379 16 N HA 0.112 4.852 4.740 0.001 0.000 0.260 16 N C 0.268 175.779 175.510 0.001 0.000 1.254 16 N CA -0.474 52.565 53.050 -0.019 0.000 0.958 16 N CB 0.300 38.768 38.487 -0.031 0.000 1.208 16 N HN 0.416 nan 8.380 nan 0.000 0.532 17 D N -0.973 119.421 120.400 -0.010 0.000 2.315 17 D HA -0.120 4.521 4.640 0.001 0.000 0.211 17 D C 0.934 177.248 176.300 0.024 0.000 0.977 17 D CA 1.363 55.367 54.000 0.007 0.000 0.894 17 D CB -0.405 40.386 40.800 -0.015 0.000 0.910 17 D HN 0.695 nan 8.370 nan 0.000 0.490 18 A N -0.146 122.685 122.820 0.019 0.000 2.379 18 A HA 0.158 4.479 4.320 0.001 0.000 0.236 18 A C 0.601 178.216 177.584 0.052 0.000 1.272 18 A CA -0.165 51.888 52.037 0.028 0.000 0.886 18 A CB 0.029 19.035 19.000 0.011 0.000 0.962 18 A HN -0.056 nan 8.150 nan 0.000 0.504 19 K N -0.168 120.273 120.400 0.068 0.000 3.069 19 K HA -0.122 4.199 4.320 0.001 0.000 0.267 19 K C -0.157 176.558 176.600 0.192 0.000 1.082 19 K CA 1.448 57.808 56.287 0.122 0.000 0.782 19 K CB -2.611 29.981 32.500 0.153 0.000 1.230 19 K HN 0.561 nan 8.250 nan 0.000 0.488 20 T N -0.536 114.085 114.554 0.113 0.000 2.887 20 T HA 0.751 5.101 4.350 0.001 0.000 0.292 20 T C -0.871 173.871 174.700 0.070 0.000 1.087 20 T CA -0.688 61.461 62.100 0.082 0.000 1.009 20 T CB 1.664 70.521 68.868 -0.019 0.000 1.203 20 T HN 0.233 nan 8.240 nan 0.000 0.518 21 Y N -0.786 119.458 120.300 -0.093 0.000 2.544 21 Y HA 0.605 5.155 4.550 0.001 0.000 0.342 21 Y C -0.479 175.326 175.900 -0.159 0.000 1.062 21 Y CA -1.411 56.548 58.100 -0.234 0.000 1.023 21 Y CB 0.986 39.136 38.460 -0.517 0.000 1.308 21 Y HN 0.473 nan 8.280 nan 0.000 0.457 22 N N 3.296 121.989 118.700 -0.012 0.000 2.416 22 N HA -0.086 4.655 4.740 0.001 0.000 0.291 22 N C 0.776 176.343 175.510 0.094 0.000 1.257 22 N CA 0.762 53.808 53.050 -0.006 0.000 1.043 22 N CB 0.587 39.089 38.487 0.025 0.000 1.441 22 N HN 1.044 nan 8.380 nan 0.000 0.490 23 Q N 3.267 123.009 119.800 -0.097 0.000 2.170 23 Q HA -0.054 4.287 4.340 0.001 0.000 0.203 23 Q C -0.971 175.133 176.000 0.174 0.000 0.976 23 Q CA 1.116 56.954 55.803 0.059 0.000 0.858 23 Q CB -0.098 28.521 28.738 -0.198 0.000 0.907 23 Q HN 0.462 nan 8.270 nan 0.000 0.433 24 P HA -0.185 nan 4.420 nan 0.000 0.213 24 P C 0.826 178.177 177.300 0.086 0.000 1.170 24 P CA 1.259 64.398 63.100 0.064 0.000 0.893 24 P CB -0.157 31.558 31.700 0.025 0.000 0.784 25 R N -1.254 119.303 120.500 0.094 0.000 2.091 25 R HA -0.175 4.166 4.340 0.001 0.000 0.238 25 R C 2.210 178.589 176.300 0.131 0.000 1.136 25 R CA 1.436 57.589 56.100 0.089 0.000 0.959 25 R CB -0.919 29.429 30.300 0.080 0.000 0.856 25 R HN 0.092 nan 8.270 nan 0.000 0.437 26 F N 0.780 120.783 119.950 0.088 0.000 2.113 26 F HA -0.194 4.334 4.527 0.001 0.000 0.297 26 F C 2.274 178.142 175.800 0.114 0.000 1.103 26 F CA 1.369 59.438 58.000 0.115 0.000 1.248 26 F CB -0.324 38.816 39.000 0.234 0.000 0.999 26 F HN -0.011 nan 8.300 nan 0.000 0.475 27 M N 0.602 120.204 119.600 0.003 0.000 2.144 27 M HA -0.185 4.295 4.480 0.001 0.000 0.260 27 M C 2.288 178.518 176.300 -0.117 0.000 1.067 27 M CA 1.901 57.148 55.300 -0.088 0.000 1.095 27 M CB -1.488 31.155 32.600 0.071 0.000 1.365 27 M HN 0.335 nan 8.290 nan 0.000 0.406 28 A N -0.679 122.094 122.820 -0.079 0.000 1.897 28 A HA -0.173 4.147 4.320 0.001 0.000 0.215 28 A C 1.952 179.454 177.584 -0.137 0.000 1.181 28 A CA 1.277 53.267 52.037 -0.079 0.000 0.620 28 A CB -0.588 18.387 19.000 -0.041 0.000 0.821 28 A HN 0.644 nan 8.150 nan 0.000 0.443 29 Q N -1.824 117.878 119.800 -0.163 0.000 2.135 29 Q HA -0.225 4.115 4.340 0.001 0.000 0.204 29 Q C 1.981 177.804 176.000 -0.295 0.000 0.981 29 Q CA 1.824 57.514 55.803 -0.188 0.000 0.856 29 Q CB -0.391 28.275 28.738 -0.121 0.000 0.902 29 Q HN 0.825 nan 8.270 nan 0.000 0.425 30 Y N 1.763 121.698 120.300 -0.607 0.000 2.181 30 Y HA -0.252 4.298 4.550 0.001 0.000 0.288 30 Y C 2.259 177.956 175.900 -0.337 0.000 1.146 30 Y CA 1.528 59.255 58.100 -0.621 0.000 1.164 30 Y CB -0.036 37.899 38.460 -0.876 0.000 0.982 30 Y HN 0.048 nan 8.280 nan 0.000 0.515 31 Q N 0.412 119.999 119.800 -0.354 0.000 2.096 31 Q HA -0.189 4.151 4.340 0.001 0.000 0.204 31 Q C 2.069 177.876 176.000 -0.322 0.000 0.982 31 Q CA 1.665 57.272 55.803 -0.326 0.000 0.850 31 Q CB -0.390 28.260 28.738 -0.146 0.000 0.901 31 Q HN 0.565 nan 8.270 nan 0.000 0.422 32 E N 0.642 120.686 120.200 -0.261 0.000 2.051 32 E HA -0.087 4.264 4.350 0.001 0.000 0.192 32 E C 2.317 178.763 176.600 -0.258 0.000 0.991 32 E CA 0.537 56.808 56.400 -0.215 0.000 0.799 32 E CB -0.271 29.327 29.700 -0.169 0.000 0.748 32 E HN 0.342 nan 8.360 nan 0.000 0.449 33 L N 0.757 121.787 121.223 -0.321 0.000 2.042 33 L HA -0.213 4.128 4.340 0.001 0.000 0.210 33 L C 2.705 179.358 176.870 -0.361 0.000 1.076 33 L CA 1.427 56.078 54.840 -0.316 0.000 0.749 33 L CB -0.436 41.435 42.059 -0.312 0.000 0.893 33 L HN 0.104 nan 8.230 nan 0.000 0.432 34 K N 0.572 120.655 120.400 -0.528 0.000 2.026 34 K HA -0.210 4.111 4.320 0.001 0.000 0.208 34 K C 2.145 178.581 176.600 -0.273 0.000 1.048 34 K CA 1.457 57.468 56.287 -0.460 0.000 0.929 34 K CB 0.068 32.218 32.500 -0.583 0.000 0.713 34 K HN 0.197 nan 8.250 nan 0.000 0.439 35 K N 0.268 120.525 120.400 -0.239 0.000 2.009 35 K HA -0.147 4.173 4.320 0.001 0.000 0.210 35 K C 1.941 178.453 176.600 -0.147 0.000 1.049 35 K CA 1.661 57.850 56.287 -0.163 0.000 0.929 35 K CB -0.143 32.272 32.500 -0.141 0.000 0.714 35 K HN 0.157 nan 8.250 nan 0.000 0.440 36 R N 0.173 120.577 120.500 -0.161 0.000 2.346 36 R HA 0.012 4.353 4.340 0.001 0.000 0.199 36 R C 0.760 176.973 176.300 -0.144 0.000 1.015 36 R CA 0.502 56.518 56.100 -0.140 0.000 1.058 36 R CB -0.092 30.121 30.300 -0.145 0.000 0.921 36 R HN 0.433 nan 8.270 nan 0.000 0.475 37 G N 1.775 110.478 108.800 -0.163 0.000 2.249 37 G HA2 -0.280 3.681 3.960 0.001 0.000 0.273 37 G HA3 -0.280 3.681 3.960 0.001 0.000 0.273 37 G C 0.083 174.869 174.900 -0.191 0.000 1.036 37 G CA -0.026 44.975 45.100 -0.166 0.000 0.824 37 G HN 0.317 nan 8.290 nan 0.000 0.504 38 I N 0.307 120.756 120.570 -0.201 0.000 2.331 38 I HA 0.264 4.435 4.170 0.001 0.000 0.292 38 I C 0.723 176.724 176.117 -0.193 0.000 0.998 38 I CA -0.613 60.573 61.300 -0.190 0.000 1.267 38 I CB 1.181 39.080 38.000 -0.169 0.000 1.386 38 I HN -0.016 nan 8.210 nan 0.000 0.476 39 K N 5.647 125.902 120.400 -0.242 0.000 2.249 39 K HA 0.308 4.628 4.320 0.001 0.000 0.280 39 K C -0.840 175.736 176.600 -0.039 0.000 1.033 39 K CA -0.305 55.823 56.287 -0.264 0.000 0.946 39 K CB 1.108 33.192 32.500 -0.693 0.000 1.005 39 K HN 0.306 nan 8.250 nan 0.000 0.469 40 F N 3.151 123.030 119.950 -0.118 0.000 2.427 40 F HA 0.363 4.890 4.527 0.001 0.000 0.346 40 F C -0.899 174.795 175.800 -0.176 0.000 1.120 40 F CA -0.783 57.166 58.000 -0.084 0.000 1.033 40 F CB 1.040 40.065 39.000 0.041 0.000 1.126 40 F HN 0.103 nan 8.300 nan 0.000 0.462 41 V N 6.304 125.704 119.914 -0.857 0.000 2.656 41 V HA 0.447 4.568 4.120 0.001 0.000 0.307 41 V C -0.890 174.613 176.094 -0.985 0.000 1.051 41 V CA -0.983 60.881 62.300 -0.726 0.000 0.893 41 V CB 1.765 33.416 31.823 -0.286 0.000 0.999 41 V HN 0.528 nan 8.190 nan 0.000 0.426 42 V N 3.678 123.059 119.914 -0.888 0.000 2.333 42 V HA 0.724 4.844 4.120 0.001 0.000 0.274 42 V C 0.429 176.334 176.094 -0.315 0.000 1.028 42 V CA -0.316 61.579 62.300 -0.676 0.000 0.851 42 V CB 1.340 32.777 31.823 -0.643 0.000 1.000 42 V HN 0.999 nan 8.190 nan 0.000 0.456 43 A N 4.120 126.797 122.820 -0.239 0.000 2.293 43 A HA 0.814 5.135 4.320 0.001 0.000 0.312 43 A C -0.111 177.427 177.584 -0.078 0.000 1.309 43 A CA -0.312 51.656 52.037 -0.114 0.000 0.839 43 A CB 1.244 20.184 19.000 -0.100 0.000 1.155 43 A HN 0.764 nan 8.150 nan 0.000 0.501 44 S N 1.222 116.898 115.700 -0.039 0.000 2.627 44 S HA 0.655 5.126 4.470 0.001 0.000 0.283 44 S C 0.975 175.567 174.600 -0.014 0.000 1.127 44 S CA 0.227 58.405 58.200 -0.036 0.000 0.863 44 S CB 1.438 64.603 63.200 -0.059 0.000 1.121 44 S HN 1.178 nan 8.310 nan 0.000 0.479 45 G N 1.672 110.461 108.800 -0.018 0.000 2.712 45 G HA2 0.090 4.050 3.960 0.001 0.000 0.212 45 G HA3 0.090 4.050 3.960 0.001 0.000 0.212 45 G C 0.390 175.278 174.900 -0.019 0.000 1.142 45 G CA -0.123 44.980 45.100 0.005 0.000 0.789 45 G HN 0.625 nan 8.290 nan 0.000 0.535 46 N N 0.581 119.227 118.700 -0.090 0.000 2.354 46 N HA 0.106 4.847 4.740 0.001 0.000 0.246 46 N C 0.232 175.647 175.510 -0.158 0.000 1.285 46 N CA -0.181 52.734 53.050 -0.225 0.000 0.925 46 N CB 0.476 38.824 38.487 -0.231 0.000 1.174 46 N HN 0.229 nan 8.380 nan 0.000 0.478 47 Q N 0.135 119.770 119.800 -0.275 0.000 2.361 47 Q HA -0.094 4.247 4.340 0.001 0.000 0.276 47 Q C 0.636 176.601 176.000 -0.058 0.000 1.022 47 Q CA -0.101 55.701 55.803 -0.001 0.000 0.898 47 Q CB 0.392 29.195 28.738 0.109 0.000 1.246 47 Q HN 0.593 nan 8.270 nan 0.000 0.410 48 Y N 4.489 124.703 120.300 -0.143 0.000 2.081 48 Y HA -0.338 4.213 4.550 0.001 0.000 0.280 48 Y C 0.926 176.516 175.900 -0.518 0.000 1.163 48 Y CA 2.160 60.018 58.100 -0.404 0.000 1.135 48 Y CB -0.356 37.764 38.460 -0.567 0.000 0.970 48 Y HN 0.799 nan 8.280 nan 0.000 0.498 49 Y N 0.177 120.273 120.300 -0.341 0.000 2.403 49 Y HA -0.248 4.302 4.550 0.001 0.000 0.291 49 Y C 2.821 178.471 175.900 -0.417 0.000 1.143 49 Y CA 1.635 59.500 58.100 -0.391 0.000 1.257 49 Y CB -0.375 38.020 38.460 -0.107 0.000 0.984 49 Y HN 0.288 nan 8.280 nan 0.000 0.550 50 Q N 0.567 120.156 119.800 -0.351 0.000 2.089 50 Q HA -0.104 4.236 4.340 0.001 0.000 0.195 50 Q C 2.152 177.961 176.000 -0.319 0.000 0.963 50 Q CA 1.002 56.410 55.803 -0.659 0.000 0.834 50 Q CB -0.223 28.184 28.738 -0.552 0.000 0.906 50 Q HN 0.544 nan 8.270 nan 0.000 0.452 51 L N 1.386 122.461 121.223 -0.246 0.000 2.042 51 L HA -0.210 4.131 4.340 0.001 0.000 0.210 51 L C 2.589 179.463 176.870 0.006 0.000 1.076 51 L CA 1.402 56.219 54.840 -0.039 0.000 0.749 51 L CB -0.744 41.270 42.059 -0.075 0.000 0.893 51 L HN 0.329 nan 8.230 nan 0.000 0.432 52 I N -2.648 117.629 120.570 -0.488 0.000 2.756 52 I HA -0.152 4.018 4.170 0.001 0.000 0.262 52 I C 2.576 178.663 176.117 -0.049 0.000 1.225 52 I CA 1.284 62.364 61.300 -0.368 0.000 1.472 52 I CB -0.507 37.045 38.000 -0.746 0.000 1.094 52 I HN 0.240 nan 8.210 nan 0.000 0.454 53 S N 0.919 116.572 115.700 -0.078 0.000 2.474 53 S HA -0.022 4.449 4.470 0.001 0.000 0.235 53 S C 1.568 176.079 174.600 -0.148 0.000 0.997 53 S CA 0.597 58.745 58.200 -0.086 0.000 0.949 53 S CB -0.885 62.273 63.200 -0.070 0.000 0.766 53 S HN 0.548 nan 8.310 nan 0.000 0.517 54 F N 0.503 120.428 119.950 -0.042 0.000 2.743 54 F HA 0.406 4.934 4.527 0.001 0.000 0.297 54 F C 0.135 175.651 175.800 -0.473 0.000 1.131 54 F CA -0.139 57.732 58.000 -0.216 0.000 1.426 54 F CB 0.211 39.029 39.000 -0.303 0.000 1.116 54 F HN 0.162 nan 8.300 nan 0.000 0.583 55 F N -1.021 119.106 119.950 0.294 0.000 2.566 55 F HA 0.338 4.866 4.527 0.001 0.000 0.347 55 F C -1.972 173.924 175.800 0.160 0.000 1.515 55 F CA -2.111 56.044 58.000 0.259 0.000 1.103 55 F CB -0.045 39.126 39.000 0.284 0.000 1.385 55 F HN -0.204 nan 8.300 nan 0.000 0.560 56 P HA -0.200 nan 4.420 nan 0.000 0.217 56 P C 1.045 178.424 177.300 0.133 0.000 1.151 56 P CA 1.792 64.963 63.100 0.118 0.000 0.849 56 P CB 0.287 32.019 31.700 0.053 0.000 0.787 57 E N -1.456 118.835 120.200 0.151 0.000 2.385 57 E HA 0.086 4.437 4.350 0.001 0.000 0.194 57 E C 1.418 178.102 176.600 0.141 0.000 1.013 57 E CA 0.354 56.832 56.400 0.129 0.000 0.866 57 E CB -0.106 29.659 29.700 0.109 0.000 0.832 57 E HN 0.271 nan 8.360 nan 0.000 0.500 58 L N 0.650 121.982 121.223 0.183 0.000 2.766 58 L HA 0.166 4.507 4.340 0.001 0.000 0.242 58 L C 2.062 179.052 176.870 0.201 0.000 1.136 58 L CA -0.114 54.798 54.840 0.120 0.000 0.933 58 L CB 0.064 42.096 42.059 -0.045 0.000 1.241 58 L HN 0.001 nan 8.230 nan 0.000 0.522 59 K N 1.132 121.693 120.400 0.269 0.000 2.097 59 K HA -0.271 4.050 4.320 0.001 0.000 0.214 59 K C 0.876 177.684 176.600 0.346 0.000 1.052 59 K CA 2.296 58.771 56.287 0.314 0.000 0.932 59 K CB 0.022 32.617 32.500 0.157 0.000 0.716 59 K HN 0.296 nan 8.250 nan 0.000 0.455 60 D N -0.206 120.350 120.400 0.260 0.000 2.339 60 D HA -0.000 4.640 4.640 0.001 0.000 0.217 60 D C 1.199 177.675 176.300 0.293 0.000 1.050 60 D CA 0.450 54.617 54.000 0.278 0.000 0.856 60 D CB 0.462 41.395 40.800 0.222 0.000 0.922 60 D HN 0.449 nan 8.370 nan 0.000 0.518 61 E N 0.386 120.731 120.200 0.243 0.000 2.094 61 E HA 0.085 4.435 4.350 0.001 0.000 0.193 61 E C 1.406 178.078 176.600 0.120 0.000 0.950 61 E CA -0.045 56.489 56.400 0.223 0.000 0.842 61 E CB 0.605 30.445 29.700 0.233 0.000 0.816 61 E HN 0.269 nan 8.360 nan 0.000 0.465 62 I N -0.174 120.427 120.570 0.052 0.000 3.138 62 I HA 0.166 4.337 4.170 0.001 0.000 0.288 62 I C 0.051 176.055 176.117 -0.188 0.000 1.148 62 I CA -0.428 60.809 61.300 -0.105 0.000 1.315 62 I CB 0.886 38.725 38.000 -0.269 0.000 1.426 62 I HN -0.201 nan 8.210 nan 0.000 0.615 63 S N 1.660 117.176 115.700 -0.308 0.000 2.621 63 S HA 0.721 5.192 4.470 0.001 0.000 0.302 63 S C -0.887 173.397 174.600 -0.527 0.000 1.093 63 S CA -0.354 57.751 58.200 -0.159 0.000 1.017 63 S CB 1.331 64.592 63.200 0.101 0.000 1.077 63 S HN 0.438 nan 8.310 nan 0.000 0.517 64 F N 0.507 120.483 119.950 0.044 0.000 2.547 64 F HA 0.446 4.974 4.527 0.001 0.000 0.316 64 F C -0.349 175.466 175.800 0.024 0.000 1.121 64 F CA -0.899 57.108 58.000 0.012 0.000 0.911 64 F CB 1.572 40.644 39.000 0.120 0.000 1.179 64 F HN 0.169 nan 8.300 nan 0.000 0.443 65 V N 3.710 123.694 119.914 0.116 0.000 2.220 65 V HA 0.604 4.725 4.120 0.001 0.000 0.265 65 V C 0.353 176.490 176.094 0.072 0.000 1.078 65 V CA -0.576 61.759 62.300 0.059 0.000 0.872 65 V CB 0.129 31.939 31.823 -0.022 0.000 1.121 65 V HN 0.870 nan 8.190 nan 0.000 0.460 66 A N 2.523 125.411 122.820 0.113 0.000 2.257 66 A HA 0.674 4.994 4.320 0.001 0.000 0.289 66 A C 0.881 178.468 177.584 0.004 0.000 1.095 66 A CA -0.305 51.779 52.037 0.078 0.000 0.836 66 A CB 0.170 19.251 19.000 0.135 0.000 1.111 66 A HN 0.754 nan 8.150 nan 0.000 0.497 67 E N 0.769 120.980 120.200 0.019 0.000 2.328 67 E HA -0.242 4.109 4.350 0.001 0.000 0.233 67 E C -0.227 176.366 176.600 -0.011 0.000 1.219 67 E CA 0.922 57.330 56.400 0.014 0.000 0.717 67 E CB -1.728 27.898 29.700 -0.123 0.000 1.210 67 E HN 0.764 nan 8.360 nan 0.000 0.381 68 N N -1.906 116.804 118.700 0.016 0.000 2.713 68 N HA -0.281 4.459 4.740 0.001 0.000 0.251 68 N C 0.908 176.431 175.510 0.021 0.000 1.117 68 N CA 2.331 55.400 53.050 0.031 0.000 0.770 68 N CB -1.354 37.171 38.487 0.063 0.000 1.137 68 N HN 0.834 nan 8.380 nan 0.000 0.566 69 G N -2.233 106.561 108.800 -0.010 0.000 2.205 69 G HA2 -0.086 3.875 3.960 0.001 0.000 0.180 69 G HA3 -0.086 3.875 3.960 0.001 0.000 0.180 69 G C 0.832 175.734 174.900 0.003 0.000 1.004 69 G CA 0.675 45.772 45.100 -0.004 0.000 0.670 69 G HN 0.877 nan 8.290 nan 0.000 0.496 70 A N -0.876 121.856 122.820 -0.146 0.000 2.119 70 A HA 0.644 4.965 4.320 0.001 0.000 0.216 70 A C 0.822 178.118 177.584 -0.479 0.000 1.152 70 A CA 1.636 53.452 52.037 -0.369 0.000 0.708 70 A CB 0.126 18.624 19.000 -0.836 0.000 0.805 70 A HN 1.311 nan 8.150 nan 0.000 0.460 71 L N -0.179 120.886 121.223 -0.263 0.000 2.482 71 L HA 0.538 4.878 4.340 0.001 0.000 0.269 71 L C -1.368 175.542 176.870 0.066 0.000 0.967 71 L CA -0.416 54.366 54.840 -0.097 0.000 0.851 71 L CB 2.103 44.119 42.059 -0.073 0.000 1.242 71 L HN -0.104 nan 8.230 nan 0.000 0.404 72 V N 5.336 125.314 119.914 0.107 0.000 2.495 72 V HA 0.523 4.643 4.120 0.001 0.000 0.298 72 V C -1.037 175.089 176.094 0.053 0.000 1.031 72 V CA -0.599 61.770 62.300 0.115 0.000 0.871 72 V CB 1.623 33.491 31.823 0.075 0.000 0.988 72 V HN 0.575 nan 8.190 nan 0.000 0.432 73 Y N 2.097 122.395 120.300 -0.003 0.000 2.446 73 Y HA 0.648 5.198 4.550 0.001 0.000 0.345 73 Y C 0.183 176.148 175.900 0.108 0.000 0.984 73 Y CA -0.681 57.428 58.100 0.015 0.000 1.058 73 Y CB 2.004 40.460 38.460 -0.007 0.000 1.220 73 Y HN 0.548 nan 8.280 nan 0.000 0.455 74 E N 2.405 122.730 120.200 0.208 0.000 2.263 74 E HA 0.217 4.568 4.350 0.001 0.000 0.268 74 E C -0.830 175.956 176.600 0.309 0.000 0.884 74 E CA -0.452 56.076 56.400 0.213 0.000 0.766 74 E CB 0.787 30.555 29.700 0.115 0.000 1.196 74 E HN 0.816 nan 8.360 nan 0.000 0.416 75 H N 2.368 121.599 119.070 0.268 0.000 2.776 75 H HA -0.233 4.324 4.556 0.001 0.000 0.300 75 H C 0.860 176.327 175.328 0.232 0.000 1.161 75 H CA 1.637 57.818 56.048 0.223 0.000 1.147 75 H CB -1.217 28.652 29.762 0.179 0.000 1.366 75 H HN 0.924 nan 8.280 nan 0.000 0.397 76 G N -0.270 108.781 108.800 0.420 0.000 2.155 76 G HA2 -0.318 3.642 3.960 0.001 0.000 0.257 76 G HA3 -0.318 3.642 3.960 0.001 0.000 0.257 76 G C 0.152 175.292 174.900 0.400 0.000 0.983 76 G CA 0.760 46.110 45.100 0.417 0.000 0.676 76 G HN 0.531 nan 8.290 nan 0.000 0.528 77 K N -0.018 120.556 120.400 0.290 0.000 2.345 77 K HA 0.440 4.761 4.320 0.001 0.000 0.255 77 K C 0.119 176.514 176.600 -0.342 0.000 0.934 77 K CA -0.764 55.554 56.287 0.052 0.000 0.801 77 K CB 1.923 34.459 32.500 0.060 0.000 1.137 77 K HN 0.225 nan 8.250 nan 0.000 0.424 78 Q N 2.984 122.325 119.800 -0.766 0.000 2.255 78 Q HA -0.044 4.297 4.340 0.001 0.000 0.280 78 Q C 0.240 175.970 176.000 -0.449 0.000 1.068 78 Q CA -0.002 55.129 55.803 -1.120 0.000 0.911 78 Q CB 0.556 28.805 28.738 -0.816 0.000 1.157 78 Q HN 0.575 nan 8.270 nan 0.000 0.380 79 L N 6.445 127.467 121.223 -0.335 0.000 2.316 79 L HA 0.407 4.748 4.340 0.001 0.000 0.207 79 L C -0.567 176.307 176.870 0.006 0.000 1.070 79 L CA 1.160 55.928 54.840 -0.119 0.000 0.820 79 L CB 0.386 42.393 42.059 -0.088 0.000 0.992 79 L HN 0.698 nan 8.230 nan 0.000 0.466 80 F N -0.333 119.509 119.950 -0.181 0.000 2.703 80 F HA 0.488 5.016 4.527 0.001 0.000 0.308 80 F C -1.474 174.294 175.800 -0.055 0.000 1.126 80 F CA -0.731 57.185 58.000 -0.140 0.000 0.959 80 F CB 0.815 39.726 39.000 -0.148 0.000 1.297 80 F HN 0.279 nan 8.300 nan 0.000 0.441 81 H N 1.705 119.972 119.070 -1.338 0.000 3.029 81 H HA 0.711 5.267 4.556 0.001 0.000 0.358 81 H C -0.593 174.026 175.328 -1.181 0.000 1.129 81 H CA -0.633 54.865 56.048 -0.917 0.000 1.230 81 H CB 1.133 30.735 29.762 -0.267 0.000 1.827 81 H HN 0.862 nan 8.280 nan 0.000 0.530 82 G N 0.701 109.224 108.800 -0.463 0.000 2.588 82 G HA2 0.463 4.423 3.960 0.001 0.000 0.281 82 G HA3 0.463 4.423 3.960 0.001 0.000 0.281 82 G C -0.995 174.048 174.900 0.237 0.000 1.236 82 G CA -0.609 44.428 45.100 -0.104 0.000 0.969 82 G HN 0.883 nan 8.290 nan 0.000 0.504 83 E N -0.692 119.619 120.200 0.186 0.000 2.406 83 E HA 0.261 4.611 4.350 0.001 0.000 0.297 83 E C -1.187 175.494 176.600 0.135 0.000 0.917 83 E CA -0.539 55.980 56.400 0.198 0.000 0.795 83 E CB 1.318 31.121 29.700 0.172 0.000 1.285 83 E HN 0.355 nan 8.360 nan 0.000 0.400 84 L N 2.889 124.188 121.223 0.126 0.000 2.357 84 L HA 0.451 4.792 4.340 0.001 0.000 0.273 84 L C 0.814 177.731 176.870 0.078 0.000 1.080 84 L CA -0.528 54.374 54.840 0.103 0.000 0.803 84 L CB 1.440 43.576 42.059 0.128 0.000 1.174 84 L HN 0.653 nan 8.230 nan 0.000 0.443 85 T N -1.494 113.103 114.554 0.070 0.000 2.849 85 T HA 0.239 4.589 4.350 0.001 0.000 0.284 85 T C 1.275 176.023 174.700 0.081 0.000 1.004 85 T CA -0.768 61.375 62.100 0.072 0.000 1.021 85 T CB 1.015 69.933 68.868 0.083 0.000 1.013 85 T HN 0.493 nan 8.240 nan 0.000 0.527 86 R N 0.336 120.884 120.500 0.081 0.000 2.091 86 R HA -0.174 4.167 4.340 0.001 0.000 0.238 86 R C 2.210 178.588 176.300 0.129 0.000 1.136 86 R CA 2.024 58.174 56.100 0.084 0.000 0.959 86 R CB -1.296 29.041 30.300 0.063 0.000 0.856 86 R HN 0.911 nan 8.270 nan 0.000 0.437 87 H N 0.982 120.064 119.070 0.021 0.000 2.352 87 H HA -0.107 4.450 4.556 0.001 0.000 0.299 87 H C 1.611 176.947 175.328 0.014 0.000 1.097 87 H CA 1.603 57.658 56.048 0.013 0.000 1.311 87 H CB 0.310 30.077 29.762 0.009 0.000 1.377 87 H HN 0.345 nan 8.280 nan 0.000 0.504 88 E N 0.215 120.389 120.200 -0.042 0.000 2.028 88 E HA -0.138 4.212 4.350 0.001 0.000 0.191 88 E C 2.586 179.171 176.600 -0.024 0.000 0.988 88 E CA 1.344 57.679 56.400 -0.109 0.000 0.799 88 E CB 0.011 29.690 29.700 -0.035 0.000 0.755 88 E HN 0.526 nan 8.360 nan 0.000 0.447 89 S N 1.242 116.984 115.700 0.070 0.000 2.383 89 S HA -0.147 4.324 4.470 0.001 0.000 0.229 89 S C 1.953 176.587 174.600 0.056 0.000 1.030 89 S CA 0.642 58.933 58.200 0.152 0.000 1.002 89 S CB -0.281 63.044 63.200 0.208 0.000 0.829 89 S HN 0.124 nan 8.310 nan 0.000 0.467 90 R N 1.013 121.541 120.500 0.045 0.000 2.083 90 R HA 0.069 4.410 4.340 0.001 0.000 0.237 90 R C 2.367 178.641 176.300 -0.045 0.000 1.137 90 R CA 1.568 57.683 56.100 0.026 0.000 0.951 90 R CB -0.814 29.534 30.300 0.080 0.000 0.851 90 R HN 0.502 nan 8.270 nan 0.000 0.434 91 I N 0.436 120.963 120.570 -0.072 0.000 2.179 91 I HA -0.262 3.909 4.170 0.001 0.000 0.242 91 I C 2.427 178.430 176.117 -0.190 0.000 1.088 91 I CA 1.208 62.435 61.300 -0.122 0.000 1.357 91 I CB -0.343 37.554 38.000 -0.172 0.000 1.051 91 I HN -0.057 nan 8.210 nan 0.000 0.409 92 V N 1.198 120.966 119.914 -0.243 0.000 2.295 92 V HA -0.282 3.839 4.120 0.001 0.000 0.246 92 V C 2.307 178.054 176.094 -0.579 0.000 1.049 92 V CA 1.884 63.929 62.300 -0.424 0.000 1.024 92 V CB -0.397 31.097 31.823 -0.548 0.000 0.648 92 V HN 0.323 nan 8.190 nan 0.000 0.447 93 I N 0.655 120.919 120.570 -0.511 0.000 2.226 93 I HA -0.165 4.006 4.170 0.001 0.000 0.245 93 I C 2.634 178.552 176.117 -0.332 0.000 1.100 93 I CA 1.684 62.680 61.300 -0.507 0.000 1.374 93 I CB -0.980 36.857 38.000 -0.271 0.000 1.057 93 I HN 0.406 nan 8.210 nan 0.000 0.413 94 G N 0.293 108.970 108.800 -0.205 0.000 2.469 94 G HA2 -0.336 3.625 3.960 0.001 0.000 0.219 94 G HA3 -0.336 3.625 3.960 0.001 0.000 0.219 94 G C 1.539 176.348 174.900 -0.153 0.000 1.150 94 G CA 1.092 46.114 45.100 -0.129 0.000 0.763 94 G HN 0.311 nan 8.290 nan 0.000 0.561 95 E N 0.353 120.428 120.200 -0.208 0.000 2.072 95 E HA 0.017 4.368 4.350 0.001 0.000 0.191 95 E C 2.602 179.065 176.600 -0.228 0.000 0.985 95 E CA 0.559 56.841 56.400 -0.196 0.000 0.801 95 E CB -0.409 29.165 29.700 -0.210 0.000 0.750 95 E HN 0.449 nan 8.360 nan 0.000 0.452 96 L N -0.240 120.761 121.223 -0.371 0.000 2.083 96 L HA -0.166 4.175 4.340 0.001 0.000 0.209 96 L C 2.037 178.810 176.870 -0.162 0.000 1.083 96 L CA 0.413 55.004 54.840 -0.416 0.000 0.752 96 L CB -0.385 41.060 42.059 -1.024 0.000 0.899 96 L HN 0.213 nan 8.230 nan 0.000 0.433 97 L N -0.152 121.006 121.223 -0.110 0.000 2.201 97 L HA -0.170 4.171 4.340 0.001 0.000 0.212 97 L C 2.417 179.285 176.870 -0.002 0.000 1.105 97 L CA 1.540 56.391 54.840 0.018 0.000 0.775 97 L CB -0.805 41.266 42.059 0.019 0.000 0.913 97 L HN 0.144 nan 8.230 nan 0.000 0.440 98 K N -0.711 119.665 120.400 -0.041 0.000 2.152 98 K HA -0.165 4.156 4.320 0.001 0.000 0.206 98 K C 0.615 177.201 176.600 -0.022 0.000 1.048 98 K CA 0.869 57.137 56.287 -0.032 0.000 0.933 98 K CB -0.146 32.326 32.500 -0.048 0.000 0.721 98 K HN 0.202 nan 8.250 nan 0.000 0.447 99 D N 1.517 121.902 120.400 -0.024 0.000 2.494 99 D HA 0.027 4.667 4.640 0.001 0.000 0.217 99 D C -0.265 176.037 176.300 0.003 0.000 1.153 99 D CA 0.050 54.041 54.000 -0.015 0.000 0.954 99 D CB 0.458 41.244 40.800 -0.023 0.000 1.034 99 D HN -0.023 nan 8.370 nan 0.000 0.518 100 K N 1.904 122.304 120.400 0.001 0.000 2.699 100 K HA -0.075 4.246 4.320 0.001 0.000 0.205 100 K C 1.073 177.668 176.600 -0.007 0.000 1.008 100 K CA 0.468 56.758 56.287 0.005 0.000 1.100 100 K CB 0.384 32.886 32.500 0.003 0.000 0.878 100 K HN 0.438 nan 8.250 nan 0.000 0.496 101 Q N -0.231 119.561 119.800 -0.014 0.000 2.254 101 Q HA 0.215 4.556 4.340 0.001 0.000 0.259 101 Q C -0.117 175.852 176.000 -0.052 0.000 0.815 101 Q CA -0.230 55.553 55.803 -0.032 0.000 0.961 101 Q CB 0.798 29.519 28.738 -0.028 0.000 1.140 101 Q HN 0.264 nan 8.270 nan 0.000 0.502 102 L N 2.320 123.528 121.223 -0.026 0.000 2.455 102 L HA 0.143 4.484 4.340 0.001 0.000 0.272 102 L C -0.844 175.987 176.870 -0.065 0.000 1.174 102 L CA -0.035 54.793 54.840 -0.020 0.000 0.869 102 L CB 0.488 42.572 42.059 0.041 0.000 1.130 102 L HN 0.135 nan 8.230 nan 0.000 0.474 103 N N 5.470 124.024 118.700 -0.244 0.000 2.400 103 N HA 0.548 5.289 4.740 0.001 0.000 0.288 103 N C -1.007 174.285 175.510 -0.364 0.000 1.024 103 N CA -0.157 52.475 53.050 -0.696 0.000 0.894 103 N CB 1.843 39.388 38.487 -1.570 0.000 1.173 103 N HN 0.448 nan 8.380 nan 0.000 0.487 104 F N -0.975 118.896 119.950 -0.131 0.000 2.711 104 F HA 0.740 5.267 4.527 0.001 0.000 0.313 104 F C -1.048 175.050 175.800 0.497 0.000 1.141 104 F CA -1.236 56.953 58.000 0.316 0.000 0.941 104 F CB 0.635 39.734 39.000 0.166 0.000 1.349 104 F HN 0.150 nan 8.300 nan 0.000 0.464 105 V N -0.606 119.718 119.914 0.683 0.000 2.962 105 V HA 0.981 5.102 4.120 0.001 0.000 0.313 105 V C -0.662 175.720 176.094 0.479 0.000 1.099 105 V CA -0.800 61.755 62.300 0.425 0.000 0.971 105 V CB 1.040 32.899 31.823 0.061 0.000 1.028 105 V HN 1.579 nan 8.190 nan 0.000 0.430 106 A N 2.352 125.401 122.820 0.382 0.000 2.276 106 A HA 0.702 5.022 4.320 0.001 0.000 0.316 106 A C -0.068 177.479 177.584 -0.061 0.000 1.229 106 A CA -0.358 51.737 52.037 0.097 0.000 0.851 106 A CB 0.354 19.535 19.000 0.302 0.000 1.165 106 A HN 1.173 nan 8.150 nan 0.000 0.513 107 C N 2.719 121.865 119.300 -0.257 0.000 2.273 107 C HA 0.762 5.223 4.460 0.001 0.000 0.328 107 C C 1.093 175.892 174.990 -0.319 0.000 1.275 107 C CA -0.300 58.637 59.018 -0.135 0.000 1.704 107 C CB 0.075 27.881 27.740 0.110 0.000 2.326 107 C HN 1.022 nan 8.230 nan 0.000 0.517 108 G N 1.489 110.110 108.800 -0.298 0.000 2.685 108 G HA2 0.528 4.489 3.960 0.001 0.000 0.298 108 G HA3 0.528 4.489 3.960 0.001 0.000 0.298 108 G C 0.500 175.055 174.900 -0.574 0.000 1.277 108 G CA -0.623 44.129 45.100 -0.579 0.000 0.986 108 G HN 0.718 nan 8.290 nan 0.000 0.487 109 L N -0.640 120.244 121.223 -0.566 0.000 2.012 109 L HA -0.112 4.229 4.340 0.001 0.000 0.210 109 L C 2.818 179.750 176.870 0.103 0.000 1.073 109 L CA 1.960 56.722 54.840 -0.130 0.000 0.748 109 L CB -0.004 41.917 42.059 -0.231 0.000 0.891 109 L HN 0.779 nan 8.230 nan 0.000 0.431 110 Q N -1.681 118.147 119.800 0.046 0.000 2.339 110 Q HA -0.007 4.334 4.340 0.001 0.000 0.205 110 Q C 0.446 176.439 176.000 -0.012 0.000 0.925 110 Q CA 0.507 56.352 55.803 0.071 0.000 0.898 110 Q CB 0.662 29.423 28.738 0.038 0.000 1.013 110 Q HN 0.345 nan 8.270 nan 0.000 0.504 111 S N -2.014 113.646 115.700 -0.067 0.000 2.636 111 S HA 0.675 5.145 4.470 0.001 0.000 0.266 111 S C -1.870 172.424 174.600 -0.510 0.000 1.147 111 S CA -0.353 57.680 58.200 -0.279 0.000 0.815 111 S CB 1.035 63.978 63.200 -0.428 0.000 1.119 111 S HN 0.289 nan 8.310 nan 0.000 0.470 112 A N 0.948 123.444 122.820 -0.539 0.000 2.281 112 A HA 0.892 5.213 4.320 0.001 0.000 0.329 112 A C -1.742 175.320 177.584 -0.871 0.000 1.122 112 A CA -0.359 51.370 52.037 -0.513 0.000 0.850 112 A CB 0.446 19.226 19.000 -0.366 0.000 1.207 112 A HN 0.754 nan 8.150 nan 0.000 0.495 113 Y N -1.260 119.008 120.300 -0.054 0.000 2.524 113 Y HA 0.639 5.190 4.550 0.001 0.000 0.347 113 Y C -0.190 175.737 175.900 0.044 0.000 1.005 113 Y CA -0.814 57.282 58.100 -0.007 0.000 1.025 113 Y CB 2.282 40.751 38.460 0.015 0.000 1.275 113 Y HN 0.598 nan 8.280 nan 0.000 0.460 114 V N 1.190 121.188 119.914 0.139 0.000 3.012 114 V HA 0.526 4.647 4.120 0.001 0.000 0.307 114 V C -0.620 175.455 176.094 -0.032 0.000 1.166 114 V CA -0.731 61.630 62.300 0.102 0.000 0.974 114 V CB 2.324 34.209 31.823 0.103 0.000 1.040 114 V HN 0.849 nan 8.190 nan 0.000 0.428 115 S N 2.775 118.418 115.700 -0.096 0.000 2.549 115 S HA 0.082 4.553 4.470 0.001 0.000 0.286 115 S C 1.232 175.792 174.600 -0.067 0.000 1.314 115 S CA 0.741 58.835 58.200 -0.176 0.000 1.062 115 S CB 0.729 63.856 63.200 -0.121 0.000 0.865 115 S HN 1.016 nan 8.310 nan 0.000 0.498 116 E N 3.415 123.568 120.200 -0.077 0.000 2.409 116 E HA -0.123 4.227 4.350 0.001 0.000 0.198 116 E C 0.628 177.218 176.600 -0.016 0.000 1.024 116 E CA 0.842 57.221 56.400 -0.035 0.000 0.861 116 E CB -0.169 29.508 29.700 -0.039 0.000 0.788 116 E HN 0.609 nan 8.360 nan 0.000 0.521 117 N N 0.771 119.458 118.700 -0.021 0.000 2.236 117 N HA 0.152 4.893 4.740 0.001 0.000 0.196 117 N C -0.090 175.423 175.510 0.004 0.000 1.114 117 N CA 0.444 53.489 53.050 -0.007 0.000 0.859 117 N CB 0.811 39.291 38.487 -0.012 0.000 0.982 117 N HN 0.199 nan 8.380 nan 0.000 0.493 118 A N 2.159 124.991 122.820 0.020 0.000 2.445 118 A HA 0.357 4.677 4.320 0.001 0.000 0.242 118 A C -2.066 175.571 177.584 0.088 0.000 1.075 118 A CA -0.732 51.334 52.037 0.048 0.000 0.777 118 A CB -0.303 18.787 19.000 0.149 0.000 1.013 118 A HN -0.039 nan 8.150 nan 0.000 0.493 119 P HA 0.022 nan 4.420 nan 0.000 0.265 119 P C 0.782 178.167 177.300 0.142 0.000 1.193 119 P CA 0.087 63.244 63.100 0.096 0.000 0.765 119 P CB 0.558 32.306 31.700 0.081 0.000 0.823 120 E N 3.281 123.537 120.200 0.093 0.000 2.130 120 E HA -0.297 4.054 4.350 0.001 0.000 0.196 120 E C 1.662 178.318 176.600 0.094 0.000 0.998 120 E CA 1.599 58.048 56.400 0.080 0.000 0.806 120 E CB -0.255 29.476 29.700 0.051 0.000 0.738 120 E HN 0.516 nan 8.360 nan 0.000 0.459 121 A N 0.377 123.263 122.820 0.109 0.000 1.933 121 A HA -0.167 4.154 4.320 0.001 0.000 0.218 121 A C 1.954 179.632 177.584 0.157 0.000 1.175 121 A CA 1.296 53.401 52.037 0.114 0.000 0.628 121 A CB -0.785 18.279 19.000 0.106 0.000 0.814 121 A HN 0.533 nan 8.150 nan 0.000 0.444 122 F N 0.662 120.643 119.950 0.051 0.000 2.128 122 F HA -0.099 4.429 4.527 0.001 0.000 0.295 122 F C 2.174 178.029 175.800 0.093 0.000 1.100 122 F CA 1.756 59.796 58.000 0.066 0.000 1.260 122 F CB -0.399 38.626 39.000 0.042 0.000 1.009 122 F HN 0.013 nan 8.300 nan 0.000 0.476 123 V N 0.898 120.813 119.914 0.000 0.000 2.287 123 V HA -0.318 3.803 4.120 0.001 0.000 0.248 123 V C 2.815 178.866 176.094 -0.072 0.000 1.053 123 V CA 1.882 64.127 62.300 -0.093 0.000 1.027 123 V CB -1.716 30.125 31.823 0.029 0.000 0.646 123 V HN 0.493 nan 8.190 nan 0.000 0.447 124 A N -0.114 122.704 122.820 -0.003 0.000 1.908 124 A HA -0.216 4.105 4.320 0.001 0.000 0.218 124 A C 2.178 179.790 177.584 0.048 0.000 1.181 124 A CA 2.198 54.250 52.037 0.024 0.000 0.627 124 A CB -0.609 18.415 19.000 0.040 0.000 0.818 124 A HN 0.462 nan 8.150 nan 0.000 0.445 125 L N -0.879 120.372 121.223 0.046 0.000 2.017 125 L HA -0.140 4.201 4.340 0.001 0.000 0.208 125 L C 2.299 179.293 176.870 0.205 0.000 1.073 125 L CA 2.121 57.041 54.840 0.134 0.000 0.745 125 L CB -0.512 41.627 42.059 0.134 0.000 0.894 125 L HN 0.311 nan 8.230 nan 0.000 0.432 126 M N -0.584 119.025 119.600 0.016 0.000 2.296 126 M HA -0.054 4.427 4.480 0.001 0.000 0.265 126 M C 2.327 178.795 176.300 0.280 0.000 1.064 126 M CA 1.418 56.802 55.300 0.139 0.000 1.109 126 M CB -1.585 30.903 32.600 -0.186 0.000 1.396 126 M HN 0.465 nan 8.290 nan 0.000 0.430 127 A N 0.374 123.283 122.820 0.148 0.000 2.070 127 A HA -0.156 4.165 4.320 0.001 0.000 0.220 127 A C 2.178 179.877 177.584 0.192 0.000 1.159 127 A CA 1.336 53.464 52.037 0.151 0.000 0.656 127 A CB -0.516 18.520 19.000 0.059 0.000 0.800 127 A HN 0.497 nan 8.150 nan 0.000 0.453 128 K N -1.522 118.990 120.400 0.185 0.000 2.366 128 K HA -0.042 4.279 4.320 0.001 0.000 0.198 128 K C 1.122 177.676 176.600 -0.077 0.000 1.044 128 K CA 1.194 57.539 56.287 0.095 0.000 0.973 128 K CB -0.085 32.446 32.500 0.051 0.000 0.767 128 K HN 0.686 nan 8.250 nan 0.000 0.475 129 H N -1.976 117.102 119.070 0.013 0.000 2.729 129 H HA 0.129 4.686 4.556 0.001 0.000 0.263 129 H C -0.598 174.329 175.328 -0.668 0.000 0.961 129 H CA 0.308 56.161 56.048 -0.324 0.000 1.217 129 H CB 0.533 30.034 29.762 -0.435 0.000 1.447 129 H HN -0.011 nan 8.280 nan 0.000 0.496 130 Y N -0.026 120.371 120.300 0.162 0.000 2.402 130 Y HA 0.229 4.779 4.550 0.001 0.000 0.325 130 Y C 0.438 176.439 175.900 0.170 0.000 1.009 130 Y CA -0.673 57.496 58.100 0.115 0.000 1.278 130 Y CB 0.478 38.984 38.460 0.078 0.000 1.105 130 Y HN 0.264 nan 8.280 nan 0.000 0.476 131 H N 1.212 120.334 119.070 0.086 0.000 2.491 131 H HA 0.077 4.633 4.556 0.001 0.000 0.290 131 H C 0.353 175.680 175.328 -0.001 0.000 1.050 131 H CA 0.540 56.604 56.048 0.026 0.000 1.309 131 H CB 0.530 30.290 29.762 -0.002 0.000 1.392 131 H HN 0.317 nan 8.280 nan 0.000 0.554 132 R N 1.397 121.978 120.500 0.134 0.000 2.287 132 R HA 0.265 4.606 4.340 0.001 0.000 0.316 132 R C -1.572 174.697 176.300 -0.051 0.000 1.050 132 R CA -0.525 55.557 56.100 -0.030 0.000 0.983 132 R CB 1.062 31.267 30.300 -0.158 0.000 1.140 132 R HN -0.015 nan 8.270 nan 0.000 0.528 133 L N 2.903 124.084 121.223 -0.071 0.000 2.441 133 L HA 0.404 4.745 4.340 0.001 0.000 0.270 133 L C -1.191 175.602 176.870 -0.129 0.000 0.973 133 L CA -0.419 54.353 54.840 -0.113 0.000 0.842 133 L CB 1.474 43.528 42.059 -0.008 0.000 1.239 133 L HN 0.341 nan 8.230 nan 0.000 0.406 134 K N 6.274 126.554 120.400 -0.200 0.000 2.244 134 K HA 0.699 5.019 4.320 0.001 0.000 0.260 134 K C -2.699 173.914 176.600 0.020 0.000 0.951 134 K CA -1.838 54.404 56.287 -0.074 0.000 0.826 134 K CB 1.912 34.392 32.500 -0.034 0.000 1.108 134 K HN 0.312 nan 8.250 nan 0.000 0.433 135 P HA 0.055 nan 4.420 nan 0.000 0.275 135 P C -1.250 176.050 177.300 0.001 0.000 1.227 135 P CA -0.578 62.523 63.100 0.003 0.000 0.781 135 P CB 1.062 32.757 31.700 -0.009 0.000 0.906 136 V N -0.040 119.836 119.914 -0.062 0.000 2.925 136 V HA 0.431 4.552 4.120 0.001 0.000 0.311 136 V C 0.778 176.772 176.094 -0.166 0.000 1.104 136 V CA -0.753 61.481 62.300 -0.109 0.000 0.954 136 V CB 2.419 34.144 31.823 -0.164 0.000 1.022 136 V HN 0.329 nan 8.190 nan 0.000 0.427 137 K N 0.911 121.238 120.400 -0.123 0.000 2.167 137 K HA 0.123 4.443 4.320 0.001 0.000 0.203 137 K C 0.024 176.540 176.600 -0.140 0.000 1.052 137 K CA 1.585 57.809 56.287 -0.105 0.000 0.956 137 K CB 0.123 32.588 32.500 -0.059 0.000 0.735 137 K HN 0.925 nan 8.250 nan 0.000 0.451 138 D N -2.198 118.100 120.400 -0.169 0.000 2.753 138 D HA 0.113 4.754 4.640 0.001 0.000 0.224 138 D C -0.159 176.026 176.300 -0.191 0.000 1.213 138 D CA -0.655 53.258 54.000 -0.144 0.000 0.833 138 D CB 0.823 41.614 40.800 -0.014 0.000 1.607 138 D HN -0.109 nan 8.370 nan 0.000 0.463 139 Y N 0.544 120.866 120.300 0.037 0.000 2.574 139 Y HA -0.010 4.541 4.550 0.001 0.000 0.294 139 Y C 1.689 177.578 175.900 -0.018 0.000 1.142 139 Y CA 0.517 58.638 58.100 0.034 0.000 1.314 139 Y CB 0.131 38.669 38.460 0.131 0.000 0.991 139 Y HN 0.345 nan 8.280 nan 0.000 0.555 140 Q N 0.352 120.210 119.800 0.096 0.000 2.319 140 Q HA -0.029 4.311 4.340 0.001 0.000 0.202 140 Q C 1.376 177.364 176.000 -0.021 0.000 0.896 140 Q CA 0.424 56.251 55.803 0.040 0.000 0.942 140 Q CB -0.016 28.755 28.738 0.054 0.000 1.083 140 Q HN 0.766 nan 8.270 nan 0.000 0.510 141 E N -0.163 120.005 120.200 -0.052 0.000 2.489 141 E HA 0.035 4.385 4.350 0.001 0.000 0.193 141 E C 0.153 176.682 176.600 -0.119 0.000 1.057 141 E CA -0.120 56.238 56.400 -0.069 0.000 0.866 141 E CB 0.049 29.709 29.700 -0.066 0.000 0.916 141 E HN 0.198 nan 8.360 nan 0.000 0.500 142 I N 3.163 123.624 120.570 -0.181 0.000 2.578 142 I HA -0.044 4.127 4.170 0.001 0.000 0.286 142 I C -0.111 175.865 176.117 -0.234 0.000 1.126 142 I CA 0.123 61.215 61.300 -0.347 0.000 1.380 142 I CB 0.124 37.820 38.000 -0.507 0.000 1.408 142 I HN 0.039 nan 8.210 nan 0.000 0.532 143 D N 6.600 126.888 120.400 -0.187 0.000 2.518 143 D HA 0.271 4.911 4.640 0.001 0.000 0.230 143 D C -0.747 175.499 176.300 -0.089 0.000 1.138 143 D CA 0.004 53.944 54.000 -0.100 0.000 0.964 143 D CB 0.251 41.020 40.800 -0.052 0.000 1.011 143 D HN 0.453 nan 8.370 nan 0.000 0.517 144 D N 0.944 121.275 120.400 -0.115 0.000 2.755 144 D HA 0.159 4.800 4.640 0.001 0.000 0.277 144 D C -1.489 174.740 176.300 -0.118 0.000 1.261 144 D CA -0.551 53.397 54.000 -0.086 0.000 0.759 144 D CB 1.463 42.255 40.800 -0.014 0.000 1.279 144 D HN -0.001 nan 8.370 nan 0.000 0.420 145 V N 1.977 121.804 119.914 -0.145 0.000 2.465 145 V HA 0.465 4.586 4.120 0.001 0.000 0.279 145 V C 0.057 175.964 176.094 -0.312 0.000 1.045 145 V CA -0.387 61.813 62.300 -0.167 0.000 0.938 145 V CB 1.065 32.799 31.823 -0.149 0.000 0.986 145 V HN 0.349 nan 8.190 nan 0.000 0.467 146 L N 5.721 126.794 121.223 -0.250 0.000 2.325 146 L HA 0.535 4.876 4.340 0.001 0.000 0.278 146 L C 0.081 176.820 176.870 -0.219 0.000 1.023 146 L CA -0.374 54.247 54.840 -0.365 0.000 0.811 146 L CB 1.387 43.294 42.059 -0.253 0.000 1.249 146 L HN 0.812 nan 8.230 nan 0.000 0.431 147 F N -0.402 119.497 119.950 -0.084 0.000 2.974 147 F HA 0.533 5.061 4.527 0.001 0.000 0.357 147 F C -0.215 175.572 175.800 -0.021 0.000 1.114 147 F CA -0.975 57.014 58.000 -0.018 0.000 1.099 147 F CB -0.195 38.824 39.000 0.032 0.000 1.205 147 F HN 0.310 nan 8.300 nan 0.000 0.535 148 K N 0.094 120.631 120.400 0.229 0.000 2.642 148 K HA 0.573 4.894 4.320 0.001 0.000 0.290 148 K C -2.345 174.137 176.600 -0.197 0.000 1.006 148 K CA -0.417 55.970 56.287 0.166 0.000 0.869 148 K CB 2.061 34.747 32.500 0.309 0.000 1.499 148 K HN -0.055 nan 8.250 nan 0.000 0.403 149 F N -0.065 119.984 119.950 0.164 0.000 2.613 149 F HA 0.546 5.073 4.527 0.001 0.000 0.314 149 F C -0.126 175.776 175.800 0.169 0.000 1.075 149 F CA -0.625 57.458 58.000 0.138 0.000 0.945 149 F CB 2.407 41.425 39.000 0.030 0.000 1.310 149 F HN 0.333 nan 8.300 nan 0.000 0.467 150 S N 1.768 117.708 115.700 0.400 0.000 2.540 150 S HA 0.878 5.349 4.470 0.001 0.000 0.275 150 S C -1.812 173.061 174.600 0.456 0.000 1.123 150 S CA -0.423 58.001 58.200 0.373 0.000 0.907 150 S CB 0.949 64.357 63.200 0.346 0.000 1.081 150 S HN 0.433 nan 8.310 nan 0.000 0.476 151 L N 3.486 124.961 121.223 0.419 0.000 2.354 151 L HA 0.679 5.020 4.340 0.001 0.000 0.264 151 L C -0.309 176.781 176.870 0.367 0.000 1.008 151 L CA -0.599 54.479 54.840 0.396 0.000 0.819 151 L CB 1.778 43.977 42.059 0.234 0.000 1.339 151 L HN 0.749 nan 8.230 nan 0.000 0.420 152 N N 1.723 120.601 118.700 0.296 0.000 2.410 152 N HA 0.847 5.588 4.740 0.001 0.000 0.287 152 N C -1.550 173.941 175.510 -0.032 0.000 1.044 152 N CA -0.541 52.522 53.050 0.021 0.000 0.881 152 N CB 1.348 39.891 38.487 0.094 0.000 1.405 152 N HN 0.650 nan 8.380 nan 0.000 0.490 153 L N -0.208 120.932 121.223 -0.139 0.000 2.765 153 L HA 0.810 5.151 4.340 0.001 0.000 0.263 153 L C -2.734 174.028 176.870 -0.178 0.000 1.068 153 L CA -2.323 52.448 54.840 -0.116 0.000 0.903 153 L CB 1.298 43.312 42.059 -0.075 0.000 1.512 153 L HN 0.254 nan 8.230 nan 0.000 0.404 154 P HA 0.043 nan 4.420 nan 0.000 0.261 154 P C -0.290 176.870 177.300 -0.233 0.000 1.183 154 P CA 0.324 63.327 63.100 -0.161 0.000 0.761 154 P CB 0.551 32.202 31.700 -0.082 0.000 0.785 155 D N 3.362 123.509 120.400 -0.422 0.000 2.158 155 D HA -0.239 4.402 4.640 0.001 0.000 0.197 155 D C 1.648 177.831 176.300 -0.195 0.000 0.995 155 D CA 1.537 55.257 54.000 -0.465 0.000 0.846 155 D CB 0.021 40.255 40.800 -0.943 0.000 0.941 155 D HN 0.570 nan 8.370 nan 0.000 0.456 156 E N -0.118 120.013 120.200 -0.115 0.000 2.209 156 E HA -0.268 4.083 4.350 0.001 0.000 0.196 156 E C 1.689 178.263 176.600 -0.042 0.000 0.993 156 E CA 0.974 57.349 56.400 -0.042 0.000 0.819 156 E CB -0.407 29.285 29.700 -0.013 0.000 0.745 156 E HN 0.484 nan 8.360 nan 0.000 0.477 157 Q N 0.267 120.031 119.800 -0.060 0.000 2.424 157 Q HA 0.125 4.466 4.340 0.001 0.000 0.204 157 Q C 2.176 178.151 176.000 -0.042 0.000 0.933 157 Q CA 0.184 55.960 55.803 -0.045 0.000 0.929 157 Q CB 0.097 28.807 28.738 -0.047 0.000 1.037 157 Q HN 0.392 nan 8.270 nan 0.000 0.511 158 I N 1.493 122.030 120.570 -0.054 0.000 2.076 158 I HA -0.250 3.920 4.170 0.001 0.000 0.237 158 I C -0.750 175.357 176.117 -0.016 0.000 1.059 158 I CA 1.248 62.526 61.300 -0.036 0.000 1.317 158 I CB -1.531 36.442 38.000 -0.045 0.000 1.037 158 I HN 0.081 nan 8.210 nan 0.000 0.398 159 P HA -0.241 nan 4.420 nan 0.000 0.217 159 P C 1.894 179.187 177.300 -0.012 0.000 1.162 159 P CA 1.679 64.773 63.100 -0.010 0.000 0.901 159 P CB -0.119 31.575 31.700 -0.009 0.000 0.793 160 L N -0.755 120.461 121.223 -0.012 0.000 2.027 160 L HA -0.104 4.237 4.340 0.001 0.000 0.206 160 L C 2.281 179.147 176.870 -0.007 0.000 1.074 160 L CA 1.790 56.624 54.840 -0.011 0.000 0.745 160 L CB -1.238 40.814 42.059 -0.012 0.000 0.898 160 L HN -0.209 nan 8.230 nan 0.000 0.433 161 V N -0.146 119.762 119.914 -0.010 0.000 2.490 161 V HA -0.300 3.821 4.120 0.001 0.000 0.250 161 V C 2.538 178.636 176.094 0.006 0.000 1.061 161 V CA 2.044 64.340 62.300 -0.007 0.000 1.064 161 V CB -0.483 31.333 31.823 -0.012 0.000 0.670 161 V HN 0.433 nan 8.190 nan 0.000 0.461 162 I N -0.105 120.472 120.570 0.012 0.000 2.226 162 I HA -0.216 3.955 4.170 0.001 0.000 0.245 162 I C 2.296 178.442 176.117 0.049 0.000 1.100 162 I CA 1.547 62.867 61.300 0.033 0.000 1.374 162 I CB -0.429 37.586 38.000 0.025 0.000 1.057 162 I HN 0.331 nan 8.210 nan 0.000 0.413 163 D N 1.173 121.584 120.400 0.019 0.000 2.144 163 D HA -0.167 4.473 4.640 0.001 0.000 0.199 163 D C 2.112 178.448 176.300 0.061 0.000 0.984 163 D CA 1.283 55.296 54.000 0.022 0.000 0.834 163 D CB -0.117 40.676 40.800 -0.011 0.000 0.955 163 D HN 0.440 nan 8.370 nan 0.000 0.465 164 K N 0.332 120.751 120.400 0.031 0.000 2.103 164 K HA 0.033 4.354 4.320 0.001 0.000 0.204 164 K C 2.375 178.983 176.600 0.013 0.000 1.052 164 K CA 0.419 56.716 56.287 0.017 0.000 0.945 164 K CB 0.003 32.500 32.500 -0.005 0.000 0.722 164 K HN 0.115 nan 8.250 nan 0.000 0.443 165 L N 0.378 121.611 121.223 0.016 0.000 2.109 165 L HA -0.144 4.197 4.340 0.001 0.000 0.207 165 L C 2.661 179.537 176.870 0.010 0.000 1.086 165 L CA 1.241 56.074 54.840 -0.012 0.000 0.760 165 L CB -0.507 41.542 42.059 -0.017 0.000 0.910 165 L HN 0.272 nan 8.230 nan 0.000 0.437 166 H N -0.194 118.860 119.070 -0.026 0.000 2.319 166 H HA -0.185 4.372 4.556 0.001 0.000 0.297 166 H C 2.051 177.366 175.328 -0.022 0.000 1.097 166 H CA 2.348 58.386 56.048 -0.017 0.000 1.285 166 H CB 0.011 29.768 29.762 -0.008 0.000 1.368 166 H HN 0.019 nan 8.280 nan 0.000 0.495 167 V N 0.394 120.348 119.914 0.066 0.000 2.379 167 V HA -0.148 3.972 4.120 0.001 0.000 0.245 167 V C 2.722 178.785 176.094 -0.052 0.000 1.044 167 V CA 1.408 63.711 62.300 0.004 0.000 1.036 167 V CB -1.123 30.728 31.823 0.047 0.000 0.664 167 V HN 0.679 nan 8.190 nan 0.000 0.453 168 A N -0.185 122.606 122.820 -0.048 0.000 1.933 168 A HA -0.057 4.264 4.320 0.001 0.000 0.218 168 A C 1.935 179.460 177.584 -0.097 0.000 1.175 168 A CA 1.521 53.516 52.037 -0.069 0.000 0.628 168 A CB -0.382 18.574 19.000 -0.072 0.000 0.814 168 A HN 0.534 nan 8.150 nan 0.000 0.444 169 L N -0.107 121.047 121.223 -0.116 0.000 2.818 169 L HA 0.157 4.498 4.340 0.001 0.000 0.243 169 L C -0.118 176.666 176.870 -0.144 0.000 1.185 169 L CA -0.477 54.285 54.840 -0.129 0.000 0.988 169 L CB -0.261 41.721 42.059 -0.129 0.000 1.292 169 L HN 0.213 nan 8.230 nan 0.000 0.519 170 D N 1.195 121.495 120.400 -0.168 0.000 2.581 170 D HA 0.177 4.817 4.640 0.001 0.000 0.238 170 D C 1.404 177.628 176.300 -0.126 0.000 1.145 170 D CA 1.752 55.635 54.000 -0.194 0.000 0.866 170 D CB 0.636 41.337 40.800 -0.165 0.000 1.151 170 D HN 0.371 nan 8.370 nan 0.000 0.500 171 G N 2.787 111.518 108.800 -0.114 0.000 2.225 171 G HA2 -0.311 3.650 3.960 0.001 0.000 0.254 171 G HA3 -0.311 3.650 3.960 0.001 0.000 0.254 171 G C 0.861 175.724 174.900 -0.061 0.000 0.988 171 G CA 0.488 45.545 45.100 -0.072 0.000 0.625 171 G HN 0.500 nan 8.290 nan 0.000 0.527 172 I N -0.453 120.073 120.570 -0.072 0.000 3.194 172 I HA 0.545 4.716 4.170 0.001 0.000 0.271 172 I C 1.242 177.343 176.117 -0.026 0.000 1.150 172 I CA 1.013 62.278 61.300 -0.058 0.000 1.440 172 I CB 0.042 37.989 38.000 -0.089 0.000 1.276 172 I HN 0.225 nan 8.210 nan 0.000 0.457 173 M N -0.053 119.525 119.600 -0.037 0.000 2.569 173 M HA 0.404 4.885 4.480 0.001 0.000 0.279 173 M C -1.358 174.933 176.300 -0.015 0.000 1.253 173 M CA -0.790 54.513 55.300 0.004 0.000 0.867 173 M CB 2.940 35.562 32.600 0.037 0.000 1.727 173 M HN -0.251 nan 8.290 nan 0.000 0.467 174 K N 1.797 122.215 120.400 0.031 0.000 2.292 174 K HA 0.626 4.947 4.320 0.001 0.000 0.257 174 K C -2.791 173.863 176.600 0.089 0.000 0.940 174 K CA -1.720 54.598 56.287 0.052 0.000 0.811 174 K CB 1.883 34.432 32.500 0.082 0.000 1.120 174 K HN 0.210 nan 8.250 nan 0.000 0.428 175 P HA 0.333 nan 4.420 nan 0.000 0.288 175 P C -1.013 176.355 177.300 0.113 0.000 1.267 175 P CA -0.666 62.497 63.100 0.105 0.000 0.815 175 P CB 1.367 33.124 31.700 0.094 0.000 0.989 176 V N 2.109 122.088 119.914 0.108 0.000 2.932 176 V HA 0.450 4.570 4.120 0.001 0.000 0.307 176 V C -0.827 175.328 176.094 0.103 0.000 1.147 176 V CA -0.485 61.874 62.300 0.098 0.000 0.951 176 V CB 2.381 34.264 31.823 0.099 0.000 1.031 176 V HN 0.557 nan 8.190 nan 0.000 0.426 177 T N 2.983 117.591 114.554 0.091 0.000 2.869 177 T HA 0.377 4.728 4.350 0.001 0.000 0.295 177 T C 0.956 175.725 174.700 0.115 0.000 0.987 177 T CA 0.398 62.562 62.100 0.106 0.000 1.109 177 T CB 1.046 69.965 68.868 0.085 0.000 0.932 177 T HN 1.263 nan 8.240 nan 0.000 0.518 178 S N 2.667 118.455 115.700 0.147 0.000 2.559 178 S HA 0.591 5.062 4.470 0.001 0.000 0.226 178 S C 0.846 175.538 174.600 0.154 0.000 1.000 178 S CA 0.107 58.379 58.200 0.120 0.000 0.948 178 S CB 0.144 63.388 63.200 0.074 0.000 0.870 178 S HN 1.286 nan 8.310 nan 0.000 0.497 179 G N 0.858 109.790 108.800 0.219 0.000 2.356 179 G HA2 0.285 4.246 3.960 0.001 0.000 0.300 179 G HA3 0.285 4.246 3.960 0.001 0.000 0.300 179 G C -1.328 173.771 174.900 0.332 0.000 1.331 179 G CA -1.084 44.182 45.100 0.276 0.000 0.905 179 G HN 0.229 nan 8.290 nan 0.000 0.587 180 F N 2.095 122.161 119.950 0.195 0.000 2.569 180 F HA 0.363 4.890 4.527 0.001 0.000 0.395 180 F C 1.611 177.447 175.800 0.060 0.000 1.028 180 F CA 2.106 60.180 58.000 0.123 0.000 1.158 180 F CB 0.314 39.373 39.000 0.099 0.000 1.023 180 F HN 1.987 nan 8.300 nan 0.000 0.547 181 G N 4.112 112.595 108.800 -0.528 0.000 2.162 181 G HA2 -0.315 3.646 3.960 0.001 0.000 0.260 181 G HA3 -0.315 3.646 3.960 0.001 0.000 0.260 181 G C -0.198 174.430 174.900 -0.455 0.000 0.976 181 G CA 0.050 44.819 45.100 -0.552 0.000 0.655 181 G HN 0.548 nan 8.290 nan 0.000 0.533 182 F N -0.056 119.880 119.950 -0.023 0.000 2.508 182 F HA 0.788 5.316 4.527 0.001 0.000 0.325 182 F C 0.508 176.334 175.800 0.043 0.000 1.090 182 F CA -1.202 56.816 58.000 0.030 0.000 0.945 182 F CB 1.722 40.741 39.000 0.031 0.000 1.156 182 F HN -0.046 nan 8.300 nan 0.000 0.463 183 I N 2.787 123.532 120.570 0.291 0.000 2.533 183 I HA 0.314 4.485 4.170 0.001 0.000 0.290 183 I C -1.267 174.984 176.117 0.223 0.000 1.056 183 I CA -0.745 60.673 61.300 0.197 0.000 1.057 183 I CB 2.013 40.089 38.000 0.128 0.000 1.240 183 I HN 0.426 nan 8.210 nan 0.000 0.423 184 D N 6.630 127.142 120.400 0.186 0.000 2.248 184 D HA 0.553 5.194 4.640 0.001 0.000 0.246 184 D C -0.655 175.749 176.300 0.174 0.000 1.027 184 D CA -0.247 53.870 54.000 0.195 0.000 0.853 184 D CB 2.793 43.694 40.800 0.169 0.000 1.243 184 D HN 0.255 nan 8.370 nan 0.000 0.462 185 L N 2.983 124.331 121.223 0.208 0.000 2.298 185 L HA 0.512 4.852 4.340 0.001 0.000 0.284 185 L C 0.095 177.094 176.870 0.215 0.000 1.013 185 L CA -0.683 54.269 54.840 0.188 0.000 0.824 185 L CB 0.912 43.083 42.059 0.186 0.000 1.221 185 L HN 0.267 nan 8.230 nan 0.000 0.418 186 I N 0.425 121.091 120.570 0.159 0.000 2.846 186 I HA 0.534 4.704 4.170 0.001 0.000 0.307 186 I C -0.178 176.009 176.117 0.116 0.000 1.053 186 I CA -1.042 60.345 61.300 0.146 0.000 1.050 186 I CB 2.179 40.250 38.000 0.118 0.000 1.239 186 I HN 0.344 nan 8.210 nan 0.000 0.439 187 I N 3.581 124.216 120.570 0.109 0.000 2.683 187 I HA 0.133 4.304 4.170 0.001 0.000 0.286 187 I C -2.012 174.129 176.117 0.039 0.000 1.175 187 I CA -1.197 60.150 61.300 0.080 0.000 1.429 187 I CB 0.164 38.219 38.000 0.091 0.000 1.371 187 I HN 0.368 nan 8.210 nan 0.000 0.569 188 P HA -0.039 nan 4.420 nan 0.000 0.260 188 P C 0.793 178.069 177.300 -0.039 0.000 1.172 188 P CA 0.882 63.987 63.100 0.008 0.000 0.760 188 P CB 0.429 32.130 31.700 0.001 0.000 0.773 189 G N 3.052 111.811 108.800 -0.070 0.000 2.234 189 G HA2 -0.285 3.675 3.960 0.001 0.000 0.260 189 G HA3 -0.285 3.675 3.960 0.001 0.000 0.260 189 G C 0.326 174.884 174.900 -0.570 0.000 0.987 189 G CA -0.300 44.628 45.100 -0.288 0.000 0.625 189 G HN 0.535 nan 8.290 nan 0.000 0.532 190 L N 2.785 123.846 121.223 -0.269 0.000 2.583 190 L HA 0.346 4.687 4.340 0.001 0.000 0.239 190 L C 1.185 177.978 176.870 -0.129 0.000 1.347 190 L CA -0.450 54.273 54.840 -0.195 0.000 1.246 190 L CB -0.719 41.326 42.059 -0.022 0.000 1.496 190 L HN 0.571 nan 8.230 nan 0.000 0.413 191 H N -2.404 116.662 119.070 -0.006 0.000 2.585 191 H HA 0.372 4.929 4.556 0.001 0.000 0.338 191 H C 0.730 176.043 175.328 -0.025 0.000 1.295 191 H CA -1.172 54.873 56.048 -0.004 0.000 1.356 191 H CB 0.520 30.284 29.762 0.003 0.000 1.736 191 H HN -0.106 nan 8.280 nan 0.000 0.629 192 K N -0.200 120.315 120.400 0.191 0.000 2.074 192 K HA -0.172 4.149 4.320 0.001 0.000 0.209 192 K C 2.145 178.799 176.600 0.089 0.000 1.048 192 K CA 1.568 57.906 56.287 0.085 0.000 0.926 192 K CB -0.336 32.183 32.500 0.032 0.000 0.713 192 K HN 0.636 nan 8.250 nan 0.000 0.444 193 A N 2.168 125.082 122.820 0.157 0.000 1.902 193 A HA -0.222 4.099 4.320 0.001 0.000 0.217 193 A C 2.032 179.685 177.584 0.115 0.000 1.181 193 A CA 1.655 53.755 52.037 0.104 0.000 0.623 193 A CB -0.658 18.356 19.000 0.023 0.000 0.818 193 A HN 0.368 nan 8.150 nan 0.000 0.443 194 N N 0.272 119.091 118.700 0.199 0.000 2.166 194 N HA -0.131 4.610 4.740 0.001 0.000 0.186 194 N C 1.885 177.308 175.510 -0.146 0.000 1.019 194 N CA 1.783 54.789 53.050 -0.073 0.000 0.856 194 N CB -0.465 37.839 38.487 -0.304 0.000 0.993 194 N HN 0.365 nan 8.380 nan 0.000 0.426 195 G N 1.447 110.188 108.800 -0.098 0.000 2.404 195 G HA2 -0.132 3.829 3.960 0.001 0.000 0.215 195 G HA3 -0.132 3.829 3.960 0.001 0.000 0.215 195 G C 1.816 176.624 174.900 -0.153 0.000 1.174 195 G CA 0.594 45.616 45.100 -0.130 0.000 0.780 195 G HN 0.327 nan 8.290 nan 0.000 0.537 196 I N 1.154 121.659 120.570 -0.108 0.000 2.208 196 I HA -0.204 3.967 4.170 0.001 0.000 0.245 196 I C 2.990 179.007 176.117 -0.167 0.000 1.097 196 I CA 1.194 62.418 61.300 -0.127 0.000 1.363 196 I CB -0.226 37.739 38.000 -0.058 0.000 1.051 196 I HN 0.083 nan 8.210 nan 0.000 0.413 197 S N 0.300 115.921 115.700 -0.132 0.000 2.400 197 S HA -0.178 4.292 4.470 0.001 0.000 0.232 197 S C 2.033 176.509 174.600 -0.206 0.000 1.025 197 S CA 1.243 59.361 58.200 -0.137 0.000 0.993 197 S CB -0.283 62.854 63.200 -0.105 0.000 0.808 197 S HN 0.395 nan 8.310 nan 0.000 0.478 198 R N 0.529 120.871 120.500 -0.263 0.000 2.092 198 R HA 0.068 4.409 4.340 0.001 0.000 0.231 198 R C 2.182 178.251 176.300 -0.385 0.000 1.119 198 R CA 0.950 56.867 56.100 -0.306 0.000 0.970 198 R CB -0.409 29.685 30.300 -0.344 0.000 0.864 198 R HN 0.360 nan 8.270 nan 0.000 0.440 199 L N 0.502 121.423 121.223 -0.504 0.000 2.027 199 L HA -0.165 4.175 4.340 0.001 0.000 0.206 199 L C 2.354 178.659 176.870 -0.941 0.000 1.074 199 L CA 1.169 55.427 54.840 -0.971 0.000 0.745 199 L CB -0.457 40.903 42.059 -1.164 0.000 0.898 199 L HN 0.186 nan 8.230 nan 0.000 0.433 200 L N 0.023 120.980 121.223 -0.443 0.000 2.042 200 L HA -0.267 4.073 4.340 0.001 0.000 0.210 200 L C 2.724 179.540 176.870 -0.090 0.000 1.076 200 L CA 1.506 56.277 54.840 -0.115 0.000 0.749 200 L CB -0.576 41.467 42.059 -0.027 0.000 0.893 200 L HN 0.291 nan 8.230 nan 0.000 0.432 201 K N 0.714 121.023 120.400 -0.153 0.000 2.032 201 K HA -0.270 4.051 4.320 0.001 0.000 0.209 201 K C 2.336 178.881 176.600 -0.092 0.000 1.048 201 K CA 1.793 58.018 56.287 -0.103 0.000 0.927 201 K CB -0.061 32.363 32.500 -0.126 0.000 0.712 201 K HN 0.028 nan 8.250 nan 0.000 0.441 202 R N 0.022 120.405 120.500 -0.195 0.000 2.096 202 R HA -0.142 4.199 4.340 0.001 0.000 0.235 202 R C 1.397 177.717 176.300 0.033 0.000 1.127 202 R CA 1.859 57.870 56.100 -0.148 0.000 0.968 202 R CB -0.596 29.524 30.300 -0.300 0.000 0.861 202 R HN 0.393 nan 8.270 nan 0.000 0.440 203 W N 1.062 122.356 121.300 -0.010 0.000 3.256 203 W HA 0.306 4.966 4.660 0.001 0.000 0.269 203 W C -0.176 176.341 176.519 -0.003 0.000 1.310 203 W CA -0.149 57.193 57.345 -0.004 0.000 1.673 203 W CB -0.275 29.177 29.460 -0.015 0.000 1.115 203 W HN 0.198 nan 8.180 nan 0.000 0.686 204 D N 0.488 120.996 120.400 0.180 0.000 2.775 204 D HA -0.169 4.471 4.640 0.001 0.000 0.235 204 D C -0.227 176.141 176.300 0.115 0.000 1.120 204 D CA 0.905 54.971 54.000 0.110 0.000 0.708 204 D CB -1.233 39.623 40.800 0.092 0.000 1.084 204 D HN 0.147 nan 8.370 nan 0.000 0.434 205 L N -0.539 120.767 121.223 0.139 0.000 2.279 205 L HA 0.613 4.953 4.340 0.001 0.000 0.262 205 L C 0.790 177.715 176.870 0.091 0.000 1.019 205 L CA -0.676 54.241 54.840 0.128 0.000 0.823 205 L CB 1.976 44.153 42.059 0.196 0.000 1.358 205 L HN 0.072 nan 8.230 nan 0.000 0.432 206 S N -1.484 114.266 115.700 0.083 0.000 2.634 206 S HA 0.540 5.011 4.470 0.001 0.000 0.296 206 S C -2.455 172.188 174.600 0.072 0.000 1.104 206 S CA -1.369 56.867 58.200 0.061 0.000 0.920 206 S CB 2.001 65.229 63.200 0.046 0.000 1.111 206 S HN 0.316 nan 8.310 nan 0.000 0.493 207 P HA -0.090 nan 4.420 nan 0.000 0.220 207 P C 1.337 178.684 177.300 0.078 0.000 1.144 207 P CA 1.051 64.187 63.100 0.060 0.000 0.800 207 P CB 0.050 31.767 31.700 0.029 0.000 0.772 208 Q N -0.823 119.018 119.800 0.068 0.000 2.226 208 Q HA -0.076 4.264 4.340 0.001 0.000 0.204 208 Q C 0.916 177.018 176.000 0.171 0.000 0.975 208 Q CA 1.110 56.960 55.803 0.078 0.000 0.866 208 Q CB -0.666 28.107 28.738 0.059 0.000 0.915 208 Q HN 0.467 nan 8.270 nan 0.000 0.440 209 N N -0.074 118.725 118.700 0.166 0.000 2.251 209 N HA 0.074 4.815 4.740 0.001 0.000 0.217 209 N C -0.444 175.191 175.510 0.208 0.000 1.124 209 N CA 0.060 53.224 53.050 0.191 0.000 0.843 209 N CB 1.339 39.897 38.487 0.118 0.000 1.024 209 N HN -0.063 nan 8.380 nan 0.000 0.501 210 V N 1.291 121.354 119.914 0.248 0.000 2.483 210 V HA 0.339 4.459 4.120 0.001 0.000 0.295 210 V C 0.155 176.455 176.094 0.344 0.000 1.035 210 V CA -0.771 61.667 62.300 0.230 0.000 0.896 210 V CB 2.527 34.447 31.823 0.161 0.000 0.986 210 V HN -0.194 nan 8.190 nan 0.000 0.447 211 V N 4.112 124.193 119.914 0.278 0.000 2.398 211 V HA 0.824 4.945 4.120 0.001 0.000 0.286 211 V C 0.268 176.514 176.094 0.253 0.000 1.026 211 V CA -0.253 62.261 62.300 0.356 0.000 0.868 211 V CB 1.497 33.454 31.823 0.224 0.000 0.982 211 V HN 1.020 nan 8.190 nan 0.000 0.443 212 A N 6.491 129.501 122.820 0.317 0.000 2.393 212 A HA 0.939 5.260 4.320 0.001 0.000 0.306 212 A C -1.030 176.716 177.584 0.270 0.000 1.050 212 A CA -0.532 51.627 52.037 0.205 0.000 0.724 212 A CB 1.231 20.316 19.000 0.143 0.000 1.248 212 A HN 0.740 nan 8.150 nan 0.000 0.424 213 I N 1.826 122.498 120.570 0.171 0.000 2.478 213 I HA 0.658 4.829 4.170 0.001 0.000 0.287 213 I C 0.493 176.685 176.117 0.124 0.000 1.042 213 I CA -0.333 61.082 61.300 0.191 0.000 1.067 213 I CB 2.312 40.401 38.000 0.149 0.000 1.233 213 I HN 0.798 nan 8.210 nan 0.000 0.431 214 G N 3.305 112.185 108.800 0.132 0.000 2.727 214 G HA2 0.516 4.477 3.960 0.001 0.000 0.289 214 G HA3 0.516 4.477 3.960 0.001 0.000 0.289 214 G C -0.680 174.278 174.900 0.096 0.000 1.418 214 G CA -0.266 44.889 45.100 0.091 0.000 0.818 214 G HN 0.630 nan 8.290 nan 0.000 0.486 215 D N -2.209 118.239 120.400 0.079 0.000 2.345 215 D HA 0.161 4.802 4.640 0.001 0.000 0.290 215 D C 0.483 176.830 176.300 0.077 0.000 1.107 215 D CA 0.304 54.352 54.000 0.081 0.000 0.836 215 D CB 0.765 41.614 40.800 0.082 0.000 1.406 215 D HN 0.273 nan 8.370 nan 0.000 0.532 216 S N -0.698 115.045 115.700 0.072 0.000 2.811 216 S HA 0.567 5.038 4.470 0.001 0.000 0.311 216 S C 1.185 175.820 174.600 0.058 0.000 1.152 216 S CA -0.286 57.959 58.200 0.075 0.000 0.864 216 S CB 1.439 64.695 63.200 0.094 0.000 1.226 216 S HN 0.140 nan 8.310 nan 0.000 0.541 217 G N 2.222 111.059 108.800 0.061 0.000 2.469 217 G HA2 -0.265 3.695 3.960 0.001 0.000 0.220 217 G HA3 -0.265 3.695 3.960 0.001 0.000 0.220 217 G C 0.977 175.902 174.900 0.041 0.000 1.136 217 G CA 1.224 46.353 45.100 0.048 0.000 0.759 217 G HN 0.765 nan 8.290 nan 0.000 0.562 218 N N 0.652 119.383 118.700 0.052 0.000 2.515 218 N HA -0.002 4.738 4.740 0.001 0.000 0.191 218 N C 0.384 175.911 175.510 0.028 0.000 1.182 218 N CA 0.856 53.935 53.050 0.049 0.000 0.879 218 N CB 0.049 38.572 38.487 0.060 0.000 0.984 218 N HN 0.211 nan 8.380 nan 0.000 0.453 219 D N -0.147 120.265 120.400 0.020 0.000 2.433 219 D HA 0.227 4.868 4.640 0.001 0.000 0.211 219 D C 1.574 177.867 176.300 -0.013 0.000 1.114 219 D CA 0.083 54.089 54.000 0.010 0.000 0.837 219 D CB 0.512 41.330 40.800 0.030 0.000 0.984 219 D HN 0.268 nan 8.370 nan 0.000 0.505 220 A N 2.387 125.193 122.820 -0.024 0.000 1.859 220 A HA -0.250 4.071 4.320 0.001 0.000 0.218 220 A C 2.070 179.599 177.584 -0.091 0.000 1.209 220 A CA 1.807 53.816 52.037 -0.046 0.000 0.639 220 A CB -0.434 18.541 19.000 -0.043 0.000 0.835 220 A HN 0.211 nan 8.150 nan 0.000 0.450 221 E N -0.025 120.068 120.200 -0.179 0.000 2.150 221 E HA -0.240 4.111 4.350 0.001 0.000 0.193 221 E C 2.060 178.564 176.600 -0.160 0.000 0.985 221 E CA 1.384 57.625 56.400 -0.265 0.000 0.814 221 E CB -0.787 28.500 29.700 -0.689 0.000 0.752 221 E HN 0.765 nan 8.360 nan 0.000 0.466 222 M N 0.852 120.389 119.600 -0.105 0.000 2.086 222 M HA -0.118 4.362 4.480 0.001 0.000 0.261 222 M C 2.240 178.535 176.300 -0.009 0.000 1.067 222 M CA 1.416 56.694 55.300 -0.037 0.000 1.116 222 M CB -0.048 32.544 32.600 -0.012 0.000 1.348 222 M HN 0.064 nan 8.290 nan 0.000 0.407 223 L N 0.042 121.261 121.223 -0.006 0.000 2.141 223 L HA -0.171 4.169 4.340 0.001 0.000 0.209 223 L C 2.561 179.423 176.870 -0.012 0.000 1.094 223 L CA 1.248 56.097 54.840 0.016 0.000 0.763 223 L CB -0.672 41.400 42.059 0.021 0.000 0.908 223 L HN 0.391 nan 8.230 nan 0.000 0.437 224 K N 0.183 120.560 120.400 -0.039 0.000 2.155 224 K HA -0.148 4.173 4.320 0.001 0.000 0.203 224 K C 2.218 178.793 176.600 -0.042 0.000 1.052 224 K CA 0.896 57.153 56.287 -0.051 0.000 0.948 224 K CB 0.074 32.537 32.500 -0.062 0.000 0.728 224 K HN 0.170 nan 8.250 nan 0.000 0.448 225 M N 0.727 120.307 119.600 -0.033 0.000 2.236 225 M HA 0.057 4.537 4.480 0.001 0.000 0.266 225 M C 0.235 176.537 176.300 0.004 0.000 1.070 225 M CA 0.742 56.032 55.300 -0.017 0.000 1.137 225 M CB -0.058 32.535 32.600 -0.013 0.000 1.378 225 M HN 0.089 nan 8.290 nan 0.000 0.426 226 A N 1.002 123.839 122.820 0.028 0.000 2.440 226 A HA 0.080 4.400 4.320 0.001 0.000 0.251 226 A C 1.143 178.753 177.584 0.043 0.000 1.089 226 A CA -0.219 51.861 52.037 0.072 0.000 0.779 226 A CB 0.126 19.205 19.000 0.131 0.000 1.022 226 A HN 0.626 nan 8.150 nan 0.000 0.492 227 R N 1.482 121.999 120.500 0.028 0.000 2.081 227 R HA -0.121 4.220 4.340 0.001 0.000 0.235 227 R C -0.513 175.669 176.300 -0.195 0.000 1.131 227 R CA 1.472 57.487 56.100 -0.142 0.000 0.960 227 R CB -0.176 29.971 30.300 -0.255 0.000 0.856 227 R HN 0.762 nan 8.270 nan 0.000 0.436 228 Y N 1.675 122.095 120.300 0.200 0.000 2.907 228 Y HA 0.200 4.751 4.550 0.001 0.000 0.332 228 Y C -0.284 175.812 175.900 0.328 0.000 1.211 228 Y CA -0.785 57.485 58.100 0.284 0.000 1.387 228 Y CB 0.829 39.563 38.460 0.456 0.000 1.396 228 Y HN 0.046 nan 8.280 nan 0.000 0.519 229 S N 1.144 116.973 115.700 0.215 0.000 2.499 229 S HA 0.682 5.153 4.470 0.001 0.000 0.279 229 S C -0.889 173.729 174.600 0.030 0.000 1.219 229 S CA -0.587 57.724 58.200 0.184 0.000 1.062 229 S CB 0.646 63.877 63.200 0.052 0.000 0.978 229 S HN 0.261 nan 8.310 nan 0.000 0.489 230 F N 0.881 120.952 119.950 0.202 0.000 2.507 230 F HA 0.679 5.207 4.527 0.001 0.000 0.325 230 F C 0.330 176.210 175.800 0.132 0.000 1.116 230 F CA -0.946 57.170 58.000 0.194 0.000 0.930 230 F CB 1.972 41.090 39.000 0.196 0.000 1.146 230 F HN 0.850 nan 8.300 nan 0.000 0.447 231 A N 4.884 127.858 122.820 0.256 0.000 2.271 231 A HA 0.701 5.021 4.320 0.001 0.000 0.317 231 A C -0.065 177.631 177.584 0.186 0.000 1.245 231 A CA -0.782 51.360 52.037 0.174 0.000 0.857 231 A CB 0.411 19.474 19.000 0.105 0.000 1.175 231 A HN 0.658 nan 8.150 nan 0.000 0.512 232 M N 2.028 121.723 119.600 0.158 0.000 2.252 232 M HA 0.021 4.502 4.480 0.001 0.000 0.321 232 M C 1.698 178.070 176.300 0.121 0.000 1.070 232 M CA 0.563 55.946 55.300 0.139 0.000 1.143 232 M CB -0.220 32.444 32.600 0.106 0.000 1.498 232 M HN 0.891 nan 8.290 nan 0.000 0.445 233 G N 2.301 111.173 108.800 0.119 0.000 2.475 233 G HA2 -0.219 3.741 3.960 0.001 0.000 0.220 233 G HA3 -0.219 3.741 3.960 0.001 0.000 0.220 233 G C 0.774 175.722 174.900 0.081 0.000 1.125 233 G CA 0.698 45.863 45.100 0.108 0.000 0.755 233 G HN 0.852 nan 8.290 nan 0.000 0.565 234 N N 0.742 119.482 118.700 0.067 0.000 2.575 234 N HA 0.425 5.166 4.740 0.001 0.000 0.275 234 N C 0.127 175.674 175.510 0.062 0.000 1.202 234 N CA 0.217 53.298 53.050 0.051 0.000 0.945 234 N CB 0.569 39.072 38.487 0.027 0.000 1.247 234 N HN 0.217 nan 8.380 nan 0.000 0.510 235 A N 0.148 123.010 122.820 0.071 0.000 2.306 235 A HA 0.757 5.077 4.320 0.001 0.000 0.330 235 A C 0.316 177.940 177.584 0.065 0.000 1.146 235 A CA -0.705 51.376 52.037 0.073 0.000 0.827 235 A CB 0.868 19.915 19.000 0.079 0.000 1.178 235 A HN 0.436 nan 8.150 nan 0.000 0.490 236 A N 0.717 123.577 122.820 0.067 0.000 2.531 236 A HA 0.311 4.631 4.320 0.001 0.000 0.236 236 A C 1.010 178.622 177.584 0.046 0.000 1.062 236 A CA -0.039 52.034 52.037 0.060 0.000 0.760 236 A CB 0.024 19.061 19.000 0.062 0.000 0.995 236 A HN 0.841 nan 8.150 nan 0.000 0.501 237 E N 1.853 122.077 120.200 0.039 0.000 2.171 237 E HA -0.232 4.119 4.350 0.001 0.000 0.197 237 E C 1.755 178.367 176.600 0.020 0.000 0.997 237 E CA 1.606 58.023 56.400 0.028 0.000 0.810 237 E CB -0.319 29.395 29.700 0.024 0.000 0.738 237 E HN 0.907 nan 8.360 nan 0.000 0.467 238 N N 0.878 119.590 118.700 0.020 0.000 2.244 238 N HA -0.150 4.590 4.740 0.001 0.000 0.183 238 N C 1.705 177.221 175.510 0.009 0.000 1.016 238 N CA 0.871 53.928 53.050 0.010 0.000 0.866 238 N CB -0.219 38.275 38.487 0.010 0.000 0.980 238 N HN 0.116 nan 8.380 nan 0.000 0.430 239 I N 1.476 122.058 120.570 0.021 0.000 2.286 239 I HA -0.089 4.082 4.170 0.001 0.000 0.245 239 I C 2.260 178.389 176.117 0.020 0.000 1.104 239 I CA 0.904 62.218 61.300 0.023 0.000 1.397 239 I CB -0.809 37.216 38.000 0.042 0.000 1.072 239 I HN 0.162 nan 8.210 nan 0.000 0.417 240 K N 0.500 120.916 120.400 0.026 0.000 2.147 240 K HA -0.194 4.127 4.320 0.001 0.000 0.205 240 K C 2.064 178.660 176.600 -0.007 0.000 1.049 240 K CA 1.212 57.512 56.287 0.021 0.000 0.936 240 K CB -0.097 32.421 32.500 0.031 0.000 0.722 240 K HN 0.460 nan 8.250 nan 0.000 0.446 241 Q N 0.196 119.989 119.800 -0.011 0.000 2.119 241 Q HA -0.103 4.237 4.340 0.001 0.000 0.201 241 Q C 2.025 177.998 176.000 -0.045 0.000 0.972 241 Q CA 0.837 56.623 55.803 -0.028 0.000 0.847 241 Q CB 0.032 28.758 28.738 -0.021 0.000 0.903 241 Q HN 0.248 nan 8.270 nan 0.000 0.433 242 I N 0.950 121.499 120.570 -0.036 0.000 2.202 242 I HA -0.076 4.094 4.170 0.001 0.000 0.242 242 I C 1.200 177.276 176.117 -0.068 0.000 1.091 242 I CA 0.442 61.714 61.300 -0.047 0.000 1.368 242 I CB -1.422 36.559 38.000 -0.032 0.000 1.058 242 I HN -0.012 nan 8.210 nan 0.000 0.410 243 A N 1.684 124.471 122.820 -0.055 0.000 2.477 243 A HA 0.080 4.401 4.320 0.001 0.000 0.246 243 A C 1.473 178.943 177.584 -0.190 0.000 1.078 243 A CA -0.202 51.787 52.037 -0.080 0.000 0.770 243 A CB 0.243 19.237 19.000 -0.011 0.000 1.011 243 A HN 0.200 nan 8.150 nan 0.000 0.494 244 R N 0.694 120.999 120.500 -0.324 0.000 2.115 244 R HA -0.057 4.283 4.340 0.001 0.000 0.230 244 R C -0.429 175.325 176.300 -0.909 0.000 1.111 244 R CA 1.403 57.105 56.100 -0.663 0.000 0.976 244 R CB -0.313 29.442 30.300 -0.909 0.000 0.870 244 R HN 0.804 nan 8.270 nan 0.000 0.445 245 Y N -1.575 118.505 120.300 -0.366 0.000 2.662 245 Y HA 0.630 5.180 4.550 0.001 0.000 0.335 245 Y C -0.051 175.772 175.900 -0.128 0.000 1.066 245 Y CA -1.311 56.585 58.100 -0.340 0.000 1.116 245 Y CB 1.351 39.331 38.460 -0.800 0.000 1.308 245 Y HN -0.129 nan 8.280 nan 0.000 0.502 246 A N 0.258 123.228 122.820 0.250 0.000 2.423 246 A HA 0.845 5.166 4.320 0.001 0.000 0.304 246 A C -0.622 177.191 177.584 0.383 0.000 1.104 246 A CA -0.395 51.803 52.037 0.270 0.000 0.757 246 A CB 1.921 21.027 19.000 0.178 0.000 1.313 246 A HN 0.709 nan 8.150 nan 0.000 0.423 247 T N -0.438 114.308 114.554 0.320 0.000 2.754 247 T HA 0.526 4.876 4.350 0.001 0.000 0.296 247 T C -1.086 173.730 174.700 0.194 0.000 1.205 247 T CA -0.413 61.850 62.100 0.272 0.000 1.009 247 T CB 0.715 69.744 68.868 0.269 0.000 1.368 247 T HN 0.644 nan 8.240 nan 0.000 0.509 248 D N 1.949 122.449 120.400 0.166 0.000 2.346 248 D HA 0.321 4.962 4.640 0.001 0.000 0.236 248 D C 0.112 176.506 176.300 0.157 0.000 1.259 248 D CA 0.222 54.325 54.000 0.172 0.000 0.898 248 D CB 0.242 41.150 40.800 0.180 0.000 1.178 248 D HN 0.705 nan 8.370 nan 0.000 0.457 249 D N -0.630 119.867 120.400 0.162 0.000 2.383 249 D HA -0.023 4.618 4.640 0.001 0.000 0.248 249 D C 1.014 177.318 176.300 0.006 0.000 1.170 249 D CA -0.703 53.335 54.000 0.063 0.000 0.977 249 D CB 0.290 41.093 40.800 0.004 0.000 1.120 249 D HN 0.382 nan 8.370 nan 0.000 0.481 250 N N 0.802 119.493 118.700 -0.016 0.000 2.430 250 N HA -0.224 4.517 4.740 0.001 0.000 0.186 250 N C 0.086 175.549 175.510 -0.078 0.000 1.032 250 N CA 0.691 53.725 53.050 -0.025 0.000 0.893 250 N CB -0.449 38.034 38.487 -0.007 0.000 0.957 250 N HN 0.361 nan 8.380 nan 0.000 0.442 251 N N -0.197 118.389 118.700 -0.189 0.000 2.270 251 N HA 0.010 4.751 4.740 0.001 0.000 0.198 251 N C -0.357 175.003 175.510 -0.249 0.000 1.117 251 N CA 0.169 53.071 53.050 -0.247 0.000 0.845 251 N CB 0.016 38.305 38.487 -0.330 0.000 0.980 251 N HN 0.601 nan 8.380 nan 0.000 0.486 252 H N -0.085 118.991 119.070 0.011 0.000 2.651 252 H HA 0.198 4.755 4.556 0.001 0.000 0.241 252 H C -0.489 174.845 175.328 0.010 0.000 1.225 252 H CA -0.293 55.763 56.048 0.013 0.000 0.942 252 H CB 0.349 30.125 29.762 0.023 0.000 1.996 252 H HN 0.019 nan 8.280 nan 0.000 0.600 253 E N 0.418 120.665 120.200 0.078 0.000 2.403 253 E HA -0.248 4.103 4.350 0.001 0.000 0.241 253 E C 1.652 178.281 176.600 0.048 0.000 1.201 253 E CA 0.193 56.609 56.400 0.028 0.000 0.721 253 E CB -0.914 28.802 29.700 0.028 0.000 1.245 253 E HN 0.866 nan 8.360 nan 0.000 0.392 254 G N 0.584 109.427 108.800 0.071 0.000 2.469 254 G HA2 -0.239 3.722 3.960 0.001 0.000 0.220 254 G HA3 -0.239 3.722 3.960 0.001 0.000 0.220 254 G C 1.528 176.468 174.900 0.067 0.000 1.136 254 G CA 0.976 46.129 45.100 0.089 0.000 0.759 254 G HN 0.503 nan 8.290 nan 0.000 0.562 255 A N 0.374 123.231 122.820 0.062 0.000 1.929 255 A HA 0.202 4.522 4.320 0.001 0.000 0.216 255 A C 2.399 180.039 177.584 0.094 0.000 1.176 255 A CA 1.050 53.145 52.037 0.097 0.000 0.628 255 A CB -0.301 18.816 19.000 0.194 0.000 0.816 255 A HN 0.349 nan 8.150 nan 0.000 0.444 256 L N -0.199 121.056 121.223 0.055 0.000 2.217 256 L HA -0.132 4.208 4.340 0.001 0.000 0.211 256 L C 1.888 178.790 176.870 0.052 0.000 1.107 256 L CA 0.774 55.662 54.840 0.080 0.000 0.783 256 L CB -0.586 41.502 42.059 0.048 0.000 0.919 256 L HN 0.344 nan 8.230 nan 0.000 0.442 257 N N -0.311 118.411 118.700 0.036 0.000 2.331 257 N HA -0.098 4.643 4.740 0.001 0.000 0.180 257 N C 1.884 177.391 175.510 -0.006 0.000 1.019 257 N CA 0.867 53.934 53.050 0.029 0.000 0.881 257 N CB -0.200 38.318 38.487 0.052 0.000 0.972 257 N HN 0.103 nan 8.380 nan 0.000 0.435 258 V N 1.584 121.457 119.914 -0.068 0.000 2.358 258 V HA -0.105 4.016 4.120 0.001 0.000 0.246 258 V C 2.203 178.198 176.094 -0.164 0.000 1.047 258 V CA 1.004 63.164 62.300 -0.232 0.000 1.035 258 V CB -0.328 31.198 31.823 -0.495 0.000 0.658 258 V HN 0.215 nan 8.190 nan 0.000 0.452 259 I N -0.196 120.326 120.570 -0.079 0.000 2.286 259 I HA -0.285 3.886 4.170 0.001 0.000 0.248 259 I C 2.634 178.691 176.117 -0.101 0.000 1.115 259 I CA 1.509 62.766 61.300 -0.071 0.000 1.392 259 I CB -0.341 37.695 38.000 0.060 0.000 1.065 259 I HN 0.341 nan 8.210 nan 0.000 0.418 260 Q N 1.265 121.038 119.800 -0.046 0.000 2.084 260 Q HA -0.148 4.192 4.340 0.001 0.000 0.202 260 Q C 2.221 178.198 176.000 -0.038 0.000 0.978 260 Q CA 2.215 57.996 55.803 -0.035 0.000 0.844 260 Q CB -0.355 28.384 28.738 0.001 0.000 0.898 260 Q HN 0.492 nan 8.270 nan 0.000 0.426 261 A N -0.723 122.099 122.820 0.004 0.000 1.978 261 A HA -0.139 4.181 4.320 0.001 0.000 0.220 261 A C 2.252 179.844 177.584 0.014 0.000 1.170 261 A CA 1.643 53.746 52.037 0.110 0.000 0.636 261 A CB -0.749 18.411 19.000 0.266 0.000 0.810 261 A HN 0.272 nan 8.150 nan 0.000 0.448 262 V N -0.047 119.652 119.914 -0.359 0.000 2.307 262 V HA -0.232 3.888 4.120 0.001 0.000 0.245 262 V C 2.560 178.430 176.094 -0.374 0.000 1.045 262 V CA 1.890 63.710 62.300 -0.801 0.000 1.024 262 V CB -0.704 30.597 31.823 -0.869 0.000 0.651 262 V HN 0.575 nan 8.190 nan 0.000 0.449 263 L N -0.173 120.909 121.223 -0.236 0.000 2.017 263 L HA -0.153 4.188 4.340 0.001 0.000 0.208 263 L C 1.843 178.652 176.870 -0.101 0.000 1.073 263 L CA 1.523 56.269 54.840 -0.158 0.000 0.745 263 L CB -0.554 41.430 42.059 -0.124 0.000 0.894 263 L HN 0.350 nan 8.230 nan 0.000 0.432 264 D N -0.277 120.086 120.400 -0.062 0.000 2.325 264 D HA -0.012 4.629 4.640 0.001 0.000 0.225 264 D C 0.090 176.392 176.300 0.004 0.000 1.096 264 D CA 0.081 54.067 54.000 -0.023 0.000 0.844 264 D CB -0.363 40.436 40.800 -0.002 0.000 0.925 264 D HN 0.240 nan 8.370 nan 0.000 0.513 265 N N 0.970 119.667 118.700 -0.004 0.000 2.667 265 N HA -0.175 4.566 4.740 0.001 0.000 0.263 265 N C -0.566 175.011 175.510 0.111 0.000 1.038 265 N CA 0.729 53.811 53.050 0.053 0.000 0.749 265 N CB -0.419 38.083 38.487 0.025 0.000 0.892 265 N HN 0.231 nan 8.380 nan 0.000 0.546 266 T N -2.274 112.380 114.554 0.167 0.000 2.938 266 T HA 0.309 4.659 4.350 0.001 0.000 0.285 266 T C 0.012 174.818 174.700 0.177 0.000 1.028 266 T CA -0.839 61.358 62.100 0.162 0.000 1.005 266 T CB 0.793 69.747 68.868 0.143 0.000 1.157 266 T HN 0.247 nan 8.240 nan 0.000 0.550 267 Y N 3.271 123.587 120.300 0.027 0.000 2.969 267 Y HA 0.164 4.714 4.550 0.001 0.000 0.339 267 Y C -1.611 174.167 175.900 -0.202 0.000 1.272 267 Y CA -0.953 57.108 58.100 -0.065 0.000 1.577 267 Y CB 0.564 39.013 38.460 -0.019 0.000 1.234 267 Y HN 0.435 nan 8.280 nan 0.000 0.590 268 P HA 0.090 nan 4.420 nan 0.000 0.269 268 P C 0.139 176.993 177.300 -0.744 0.000 1.478 268 P CA 0.268 62.583 63.100 -1.309 0.000 1.045 268 P CB -0.281 30.286 31.700 -1.889 0.000 1.512 269 F N 0.258 120.085 119.950 -0.204 0.000 2.710 269 F HA 0.116 4.644 4.527 0.001 0.000 0.298 269 F C 1.128 176.897 175.800 -0.051 0.000 1.137 269 F CA 0.276 58.170 58.000 -0.176 0.000 1.444 269 F CB -0.372 38.471 39.000 -0.261 0.000 1.111 269 F HN -0.000 nan 8.300 nan 0.000 0.580 270 N N 0.000 118.745 118.700 0.075 0.000 1.763 270 N HA 0.000 4.741 4.740 0.001 0.000 0.220 270 N CA 0.000 53.105 53.050 0.091 0.000 0.885 270 N CB 0.000 38.540 38.487 0.088 0.000 1.341 270 N HN 0.000 nan 8.380 nan 0.000 0.667