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 3g2c_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVLKIISWNV NGLRAVHRKG FLKWFMEEKP DILCLQEIKA APEQLPRKLR DATA SEQUENCE HVEGYRSFFT PAERKGYSGV AMYTKVPPSS LREGFGVERF DTEGRIQIAD DATA SEQUENCE FDDFLLYNIY FPNGKMSEER LKYKLEFYDA FLEDVNRERD SGRNVIICGD DATA SEQUENCE FNTAHREIDL ARPKENSNVS GFLPVERAWI DKFIENGYVD TFRMFNSDPG DATA SEQUENCE QYTWWSYRTR ARERNVGWRL DYFFVNEEFK GKVKRSWILS DVMGSDHCPI DATA SEQUENCE GLEIELL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.611 177.584 0.045 0.000 1.274 2 A CA 0.000 52.061 52.037 0.040 0.000 0.836 2 A CB 0.000 19.014 19.000 0.023 0.000 0.831 3 V N 1.473 121.408 119.914 0.036 0.000 2.407 3 V HA 0.623 4.980 4.120 0.395 0.000 0.278 3 V C -0.451 175.678 176.094 0.058 0.000 1.037 3 V CA -0.062 62.260 62.300 0.036 0.000 0.900 3 V CB 0.997 32.828 31.823 0.013 0.000 0.983 3 V HN 0.550 nan 8.190 nan 0.000 0.459 4 L N 5.001 126.269 121.223 0.074 0.000 2.356 4 L HA 0.593 5.170 4.340 0.395 0.000 0.277 4 L C -0.249 176.673 176.870 0.088 0.000 0.996 4 L CA -0.554 54.342 54.840 0.093 0.000 0.822 4 L CB 1.657 43.797 42.059 0.134 0.000 1.256 4 L HN 0.649 nan 8.230 nan 0.000 0.413 5 K N 5.766 126.230 120.400 0.107 0.000 2.213 5 K HA 0.626 5.184 4.320 0.395 0.000 0.270 5 K C -1.317 175.359 176.600 0.126 0.000 1.002 5 K CA -0.404 55.965 56.287 0.135 0.000 0.868 5 K CB 0.986 33.599 32.500 0.189 0.000 1.093 5 K HN 0.541 nan 8.250 nan 0.000 0.454 6 I N 5.821 126.427 120.570 0.060 0.000 2.433 6 I HA 0.387 4.794 4.170 0.395 0.000 0.292 6 I C -0.484 175.722 176.117 0.148 0.000 1.001 6 I CA -1.032 60.340 61.300 0.121 0.000 1.119 6 I CB 1.725 39.796 38.000 0.119 0.000 1.289 6 I HN 0.539 nan 8.210 nan 0.000 0.438 7 I N 4.076 124.819 120.570 0.288 0.000 2.509 7 I HA 0.320 4.727 4.170 0.395 0.000 0.293 7 I C -0.073 176.277 176.117 0.389 0.000 1.020 7 I CA -0.290 61.201 61.300 0.318 0.000 1.088 7 I CB 2.188 40.364 38.000 0.293 0.000 1.267 7 I HN 0.492 nan 8.210 nan 0.000 0.430 8 S N 5.186 121.088 115.700 0.336 0.000 2.501 8 S HA 0.661 5.369 4.470 0.395 0.000 0.301 8 S C -1.940 172.795 174.600 0.224 0.000 1.096 8 S CA -0.351 57.952 58.200 0.172 0.000 1.063 8 S CB 1.228 64.347 63.200 -0.134 0.000 1.042 8 S HN 0.508 nan 8.310 nan 0.000 0.494 9 W N 5.540 126.826 121.300 -0.023 0.000 3.216 9 W HA 0.365 5.253 4.660 0.380 0.000 0.335 9 W C -1.294 175.138 176.519 -0.144 0.000 1.077 9 W CA -1.138 56.165 57.345 -0.069 0.000 1.252 9 W CB 0.853 30.268 29.460 -0.075 0.000 1.312 9 W HN 0.668 nan 8.180 nan 0.000 0.446 10 N N 4.029 122.769 118.700 0.067 0.000 2.411 10 N HA 0.151 5.128 4.740 0.395 0.000 0.259 10 N C -0.152 175.108 175.510 -0.416 0.000 1.103 10 N CA 0.256 53.117 53.050 -0.315 0.000 0.954 10 N CB 1.797 39.875 38.487 -0.682 0.000 1.085 10 N HN 0.365 nan 8.380 nan 0.000 0.485 11 V N 3.792 123.344 119.914 -0.603 0.000 3.578 11 V HA 0.047 4.404 4.120 0.395 0.000 0.290 11 V C 0.694 176.525 176.094 -0.437 0.000 1.376 11 V CA -0.012 61.775 62.300 -0.856 0.000 1.083 11 V CB -1.176 30.079 31.823 -0.948 0.000 0.911 11 V HN 0.913 nan 8.190 nan 0.000 0.433 12 N N 1.728 120.266 118.700 -0.269 0.000 2.707 12 N HA -0.150 4.827 4.740 0.395 0.000 0.253 12 N C 0.113 175.547 175.510 -0.127 0.000 0.998 12 N CA 1.451 54.431 53.050 -0.116 0.000 0.751 12 N CB -1.198 37.327 38.487 0.065 0.000 0.920 12 N HN 1.060 nan 8.380 nan 0.000 0.539 13 G N -0.807 107.872 108.800 -0.203 0.000 3.448 13 G HA2 -0.076 4.121 3.960 0.395 0.000 0.685 13 G HA3 -0.076 4.121 3.960 0.395 0.000 0.685 13 G C 0.390 175.157 174.900 -0.222 0.000 1.151 13 G CA -0.110 44.889 45.100 -0.167 0.000 1.023 13 G HN 0.552 nan 8.290 nan 0.000 0.499 14 L N 3.266 124.350 121.223 -0.231 0.000 2.072 14 L HA 0.141 4.718 4.340 0.395 0.000 0.205 14 L C 2.868 179.639 176.870 -0.166 0.000 1.079 14 L CA 2.633 57.301 54.840 -0.287 0.000 0.752 14 L CB -0.289 41.630 42.059 -0.233 0.000 0.906 14 L HN 0.801 nan 8.230 nan 0.000 0.436 15 R N -0.134 120.313 120.500 -0.089 0.000 2.115 15 R HA -0.039 4.538 4.340 0.395 0.000 0.226 15 R C 1.911 178.244 176.300 0.055 0.000 1.100 15 R CA 1.196 57.304 56.100 0.012 0.000 0.980 15 R CB -0.684 29.611 30.300 -0.009 0.000 0.875 15 R HN 0.367 nan 8.270 nan 0.000 0.445 16 A N 1.454 124.265 122.820 -0.014 0.000 1.858 16 A HA -0.110 4.447 4.320 0.395 0.000 0.216 16 A C 2.354 179.933 177.584 -0.010 0.000 1.190 16 A CA 1.610 53.638 52.037 -0.014 0.000 0.617 16 A CB -0.913 18.066 19.000 -0.035 0.000 0.827 16 A HN 0.196 nan 8.150 nan 0.000 0.443 17 V N -0.293 119.579 119.914 -0.071 0.000 2.469 17 V HA -0.275 4.082 4.120 0.395 0.000 0.251 17 V C 2.453 178.608 176.094 0.100 0.000 1.064 17 V CA 2.811 65.071 62.300 -0.066 0.000 1.066 17 V CB -0.834 30.782 31.823 -0.346 0.000 0.667 17 V HN 0.869 nan 8.190 nan 0.000 0.461 18 H N 0.851 119.928 119.070 0.012 0.000 2.321 18 H HA -0.140 4.653 4.556 0.395 0.000 0.300 18 H C 2.367 177.767 175.328 0.121 0.000 1.087 18 H CA 2.186 58.310 56.048 0.127 0.000 1.319 18 H CB -0.143 29.665 29.762 0.075 0.000 1.379 18 H HN 0.362 nan 8.280 nan 0.000 0.501 19 R N 0.204 120.665 120.500 -0.066 0.000 2.193 19 R HA -0.059 4.518 4.340 0.395 0.000 0.229 19 R C 1.618 177.892 176.300 -0.043 0.000 1.110 19 R CA 1.397 57.436 56.100 -0.101 0.000 0.988 19 R CB 0.005 30.294 30.300 -0.019 0.000 0.871 19 R HN 0.382 nan 8.270 nan 0.000 0.458 20 K N -0.340 120.072 120.400 0.019 0.000 2.404 20 K HA 0.114 4.671 4.320 0.395 0.000 0.194 20 K C 0.548 177.208 176.600 0.100 0.000 1.023 20 K CA 0.477 56.799 56.287 0.058 0.000 1.094 20 K CB 0.966 33.514 32.500 0.080 0.000 0.841 20 K HN 0.314 nan 8.250 nan 0.000 0.523 21 G N 1.746 110.603 108.800 0.096 0.000 2.165 21 G HA2 -0.285 3.912 3.960 0.395 0.000 0.226 21 G HA3 -0.285 3.912 3.960 0.395 0.000 0.226 21 G C 0.364 175.439 174.900 0.292 0.000 1.035 21 G CA -0.028 45.161 45.100 0.149 0.000 0.744 21 G HN 0.374 nan 8.290 nan 0.000 0.501 22 F N 0.523 120.602 119.950 0.216 0.000 2.087 22 F HA -0.141 4.580 4.527 0.323 0.000 0.299 22 F C 2.378 178.454 175.800 0.459 0.000 1.100 22 F CA 2.488 60.697 58.000 0.349 0.000 1.226 22 F CB -0.243 38.892 39.000 0.225 0.000 0.983 22 F HN 0.249 nan 8.300 nan 0.000 0.479 23 L N 0.113 121.455 121.223 0.199 0.000 2.083 23 L HA -0.234 4.343 4.340 0.395 0.000 0.209 23 L C 2.571 179.451 176.870 0.017 0.000 1.083 23 L CA 1.902 56.769 54.840 0.045 0.000 0.752 23 L CB -0.806 41.360 42.059 0.178 0.000 0.899 23 L HN 0.175 nan 8.230 nan 0.000 0.433 24 K N -0.358 120.099 120.400 0.095 0.000 2.057 24 K HA -0.244 4.313 4.320 0.395 0.000 0.206 24 K C 2.088 178.739 176.600 0.084 0.000 1.050 24 K CA 1.450 57.781 56.287 0.072 0.000 0.935 24 K CB -0.310 32.248 32.500 0.096 0.000 0.715 24 K HN 0.279 nan 8.250 nan 0.000 0.439 25 W N 0.746 122.057 121.300 0.019 0.000 2.333 25 W HA -0.231 4.654 4.660 0.376 0.000 0.316 25 W C 1.646 178.183 176.519 0.030 0.000 1.215 25 W CA 1.682 59.050 57.345 0.039 0.000 1.278 25 W CB -0.581 28.951 29.460 0.120 0.000 1.154 25 W HN 0.114 nan 8.180 nan 0.000 0.486 26 F N 0.263 119.941 119.950 -0.453 0.000 2.095 26 F HA -0.313 4.248 4.527 0.057 0.000 0.298 26 F C 1.998 177.476 175.800 -0.537 0.000 1.104 26 F CA 1.425 58.975 58.000 -0.750 0.000 1.232 26 F CB -0.227 38.301 39.000 -0.786 0.000 0.987 26 F HN -0.126 nan 8.300 nan 0.000 0.475 27 M N 0.549 119.964 119.600 -0.310 0.000 2.476 27 M HA -0.133 4.584 4.480 0.395 0.000 0.262 27 M C 1.808 177.987 176.300 -0.200 0.000 1.079 27 M CA 1.153 56.284 55.300 -0.282 0.000 1.104 27 M CB -0.900 31.573 32.600 -0.211 0.000 1.409 27 M HN 0.273 nan 8.290 nan 0.000 0.467 28 E N -0.623 119.439 120.200 -0.229 0.000 2.086 28 E HA -0.181 4.407 4.350 0.395 0.000 0.190 28 E C 1.755 178.210 176.600 -0.241 0.000 0.975 28 E CA 0.805 57.091 56.400 -0.190 0.000 0.813 28 E CB 0.176 29.787 29.700 -0.148 0.000 0.768 28 E HN 0.346 nan 8.360 nan 0.000 0.457 29 E N 1.154 121.081 120.200 -0.456 0.000 2.158 29 E HA -0.090 4.497 4.350 0.395 0.000 0.191 29 E C -0.147 176.354 176.600 -0.164 0.000 0.982 29 E CA 0.802 56.967 56.400 -0.391 0.000 0.823 29 E CB 0.037 29.247 29.700 -0.817 0.000 0.766 29 E HN 0.134 nan 8.360 nan 0.000 0.468 30 K N 0.454 120.780 120.400 -0.122 0.000 3.150 30 K HA -0.138 4.419 4.320 0.395 0.000 0.267 30 K C -2.363 174.331 176.600 0.156 0.000 1.028 30 K CA 0.514 56.827 56.287 0.042 0.000 0.753 30 K CB -1.599 30.904 32.500 0.005 0.000 1.288 30 K HN 0.344 nan 8.250 nan 0.000 0.473 31 P HA -0.009 nan 4.420 nan 0.000 0.272 31 P C 0.160 177.684 177.300 0.374 0.000 1.223 31 P CA 0.022 63.281 63.100 0.264 0.000 0.784 31 P CB 0.609 32.455 31.700 0.242 0.000 0.923 32 D N 0.981 121.538 120.400 0.261 0.000 2.149 32 D HA 0.019 4.896 4.640 0.395 0.000 0.201 32 D C 0.751 177.241 176.300 0.317 0.000 0.972 32 D CA 1.414 55.552 54.000 0.230 0.000 0.835 32 D CB 0.271 41.143 40.800 0.121 0.000 0.966 32 D HN 0.386 nan 8.370 nan 0.000 0.476 33 I N 0.968 121.709 120.570 0.286 0.000 2.498 33 I HA 0.276 4.683 4.170 0.395 0.000 0.290 33 I C -0.753 175.552 176.117 0.313 0.000 1.032 33 I CA -0.591 60.892 61.300 0.306 0.000 1.073 33 I CB 3.144 41.243 38.000 0.165 0.000 1.251 33 I HN -0.210 nan 8.210 nan 0.000 0.426 34 L N 5.585 126.998 121.223 0.317 0.000 2.349 34 L HA 0.551 5.128 4.340 0.395 0.000 0.278 34 L C -1.168 175.860 176.870 0.264 0.000 0.996 34 L CA -0.420 54.557 54.840 0.229 0.000 0.825 34 L CB 1.388 43.427 42.059 -0.033 0.000 1.243 34 L HN 0.726 nan 8.230 nan 0.000 0.412 35 C N 5.726 125.178 119.300 0.253 0.000 2.295 35 C HA 0.588 5.285 4.460 0.395 0.000 0.331 35 C C 0.140 175.212 174.990 0.136 0.000 1.280 35 C CA -0.659 58.472 59.018 0.188 0.000 1.746 35 C CB 0.506 28.355 27.740 0.182 0.000 2.328 35 C HN 0.579 nan 8.230 nan 0.000 0.521 36 L N 3.399 124.654 121.223 0.053 0.000 2.362 36 L HA 0.580 5.157 4.340 0.395 0.000 0.271 36 L C -0.602 176.184 176.870 -0.141 0.000 1.002 36 L CA -0.462 54.354 54.840 -0.040 0.000 0.818 36 L CB 1.566 43.581 42.059 -0.075 0.000 1.298 36 L HN 0.587 nan 8.230 nan 0.000 0.420 37 Q N 1.104 120.757 119.800 -0.244 0.000 2.377 37 Q HA 0.442 5.020 4.340 0.395 0.000 0.271 37 Q C -1.069 174.606 176.000 -0.542 0.000 1.077 37 Q CA -0.770 54.798 55.803 -0.392 0.000 0.820 37 Q CB 2.015 30.491 28.738 -0.436 0.000 1.347 37 Q HN 0.434 nan 8.270 nan 0.000 0.444 38 E N 1.629 121.437 120.200 -0.654 0.000 2.260 38 E HA -0.207 4.380 4.350 0.395 0.000 0.204 38 E C 0.121 176.517 176.600 -0.341 0.000 1.319 38 E CA -0.275 55.789 56.400 -0.561 0.000 0.679 38 E CB -0.360 28.966 29.700 -0.623 0.000 1.158 38 E HN 0.543 nan 8.360 nan 0.000 0.376 39 I N 0.570 120.995 120.570 -0.242 0.000 2.233 39 I HA -0.168 4.240 4.170 0.395 0.000 0.243 39 I C 1.784 177.820 176.117 -0.134 0.000 1.093 39 I CA 1.730 62.938 61.300 -0.152 0.000 1.380 39 I CB -0.682 37.307 38.000 -0.020 0.000 1.067 39 I HN 0.445 nan 8.210 nan 0.000 0.413 40 K N -0.579 119.750 120.400 -0.118 0.000 3.472 40 K HA -0.181 4.376 4.320 0.395 0.000 0.315 40 K C 0.338 176.903 176.600 -0.058 0.000 1.320 40 K CA 0.710 56.949 56.287 -0.079 0.000 0.962 40 K CB -1.769 30.689 32.500 -0.072 0.000 1.251 40 K HN 0.437 nan 8.250 nan 0.000 0.443 41 A N 0.501 123.276 122.820 -0.074 0.000 2.354 41 A HA 0.795 5.352 4.320 0.395 0.000 0.321 41 A C -0.273 177.252 177.584 -0.098 0.000 1.125 41 A CA -0.055 51.930 52.037 -0.087 0.000 0.799 41 A CB 1.335 20.265 19.000 -0.116 0.000 1.293 41 A HN 0.342 nan 8.150 nan 0.000 0.452 42 A N 2.690 125.453 122.820 -0.096 0.000 2.444 42 A HA 0.520 5.077 4.320 0.395 0.000 0.287 42 A C -1.331 176.146 177.584 -0.179 0.000 1.195 42 A CA -1.135 50.840 52.037 -0.103 0.000 0.858 42 A CB -0.372 18.584 19.000 -0.075 0.000 1.117 42 A HN 0.554 nan 8.150 nan 0.000 0.521 43 P HA -0.218 nan 4.420 nan 0.000 0.218 43 P C 1.092 178.160 177.300 -0.386 0.000 1.148 43 P CA 1.425 64.233 63.100 -0.488 0.000 0.822 43 P CB 0.196 31.588 31.700 -0.512 0.000 0.784 44 E N 0.448 120.521 120.200 -0.212 0.000 2.347 44 E HA -0.166 4.421 4.350 0.395 0.000 0.196 44 E C 1.249 177.781 176.600 -0.112 0.000 1.008 44 E CA 0.937 57.256 56.400 -0.136 0.000 0.852 44 E CB -0.680 28.974 29.700 -0.076 0.000 0.783 44 E HN 0.390 nan 8.360 nan 0.000 0.505 45 Q N 0.503 120.228 119.800 -0.126 0.000 2.175 45 Q HA 0.337 4.914 4.340 0.395 0.000 0.225 45 Q C -0.060 175.871 176.000 -0.114 0.000 0.837 45 Q CA -0.296 55.450 55.803 -0.095 0.000 1.032 45 Q CB 0.740 29.437 28.738 -0.069 0.000 1.137 45 Q HN 0.209 nan 8.270 nan 0.000 0.483 46 L N 1.732 122.848 121.223 -0.178 0.000 2.436 46 L HA 0.263 4.840 4.340 0.395 0.000 0.265 46 L C -1.994 174.795 176.870 -0.135 0.000 1.168 46 L CA -1.936 52.786 54.840 -0.196 0.000 0.815 46 L CB 0.194 42.057 42.059 -0.328 0.000 1.109 46 L HN -0.079 nan 8.230 nan 0.000 0.462 47 P HA -0.081 nan 4.420 nan 0.000 0.261 47 P C 0.104 177.390 177.300 -0.023 0.000 1.173 47 P CA 0.216 63.267 63.100 -0.081 0.000 0.760 47 P CB 0.365 31.951 31.700 -0.190 0.000 0.783 48 R N 4.715 125.242 120.500 0.045 0.000 2.127 48 R HA -0.171 4.406 4.340 0.395 0.000 0.238 48 R C 1.236 177.646 176.300 0.182 0.000 1.134 48 R CA 1.544 57.726 56.100 0.136 0.000 0.975 48 R CB -0.223 30.145 30.300 0.114 0.000 0.865 48 R HN 0.321 nan 8.270 nan 0.000 0.447 49 K N -0.028 120.454 120.400 0.136 0.000 2.432 49 K HA -0.033 4.525 4.320 0.395 0.000 0.196 49 K C 1.511 178.229 176.600 0.198 0.000 1.038 49 K CA 0.312 56.700 56.287 0.169 0.000 0.986 49 K CB 0.139 32.738 32.500 0.165 0.000 0.782 49 K HN 0.174 nan 8.250 nan 0.000 0.485 50 L N 0.417 121.726 121.223 0.144 0.000 2.298 50 L HA 0.043 4.621 4.340 0.395 0.000 0.209 50 L C 1.842 178.943 176.870 0.384 0.000 1.084 50 L CA 1.374 56.346 54.840 0.219 0.000 0.816 50 L CB 0.019 42.062 42.059 -0.027 0.000 0.967 50 L HN -0.095 nan 8.230 nan 0.000 0.460 51 R N -1.599 119.023 120.500 0.204 0.000 2.140 51 R HA 0.120 4.697 4.340 0.395 0.000 0.213 51 R C 0.103 176.341 176.300 -0.102 0.000 1.059 51 R CA 0.579 56.729 56.100 0.082 0.000 1.000 51 R CB 0.095 30.290 30.300 -0.174 0.000 0.910 51 R HN 0.301 nan 8.270 nan 0.000 0.455 52 H N 0.384 119.595 119.070 0.235 0.000 2.645 52 H HA 0.245 5.049 4.556 0.413 0.000 0.257 52 H C -0.954 174.502 175.328 0.213 0.000 1.269 52 H CA -0.507 55.661 56.048 0.201 0.000 1.409 52 H CB 0.834 30.667 29.762 0.118 0.000 1.434 52 H HN -0.137 nan 8.280 nan 0.000 0.505 53 V N 3.022 123.144 119.914 0.347 0.000 2.432 53 V HA 0.002 4.359 4.120 0.395 0.000 0.275 53 V C 0.791 177.049 176.094 0.273 0.000 1.043 53 V CA -0.838 61.605 62.300 0.238 0.000 0.925 53 V CB 1.506 33.388 31.823 0.098 0.000 0.985 53 V HN 0.547 nan 8.190 nan 0.000 0.466 54 E N 3.565 123.863 120.200 0.164 0.000 2.498 54 E HA 0.204 4.791 4.350 0.395 0.000 0.252 54 E C 1.225 177.894 176.600 0.115 0.000 1.025 54 E CA 1.147 57.621 56.400 0.124 0.000 0.938 54 E CB 0.408 30.141 29.700 0.055 0.000 0.947 54 E HN 1.101 nan 8.360 nan 0.000 0.478 55 G N 3.097 111.930 108.800 0.056 0.000 2.176 55 G HA2 -0.261 3.936 3.960 0.395 0.000 0.232 55 G HA3 -0.261 3.936 3.960 0.395 0.000 0.232 55 G C -0.373 174.373 174.900 -0.257 0.000 0.986 55 G CA -0.181 44.842 45.100 -0.128 0.000 0.643 55 G HN 0.426 nan 8.290 nan 0.000 0.522 56 Y N -0.327 120.050 120.300 0.128 0.000 2.462 56 Y HA 0.729 5.624 4.550 0.575 0.000 0.346 56 Y C 0.534 176.533 175.900 0.165 0.000 0.976 56 Y CA -1.069 57.156 58.100 0.207 0.000 1.044 56 Y CB 1.456 40.135 38.460 0.365 0.000 1.230 56 Y HN 0.203 nan 8.280 nan 0.000 0.455 57 R N 1.558 122.226 120.500 0.279 0.000 2.428 57 R HA 0.638 5.215 4.340 0.395 0.000 0.294 57 R C -0.740 175.489 176.300 -0.117 0.000 1.000 57 R CA -0.390 55.736 56.100 0.043 0.000 0.960 57 R CB 0.850 31.158 30.300 0.013 0.000 1.076 57 R HN 0.816 nan 8.270 nan 0.000 0.475 58 S N 2.958 118.368 115.700 -0.482 0.000 2.532 58 S HA 0.641 5.348 4.470 0.395 0.000 0.301 58 S C -0.959 173.025 174.600 -1.027 0.000 1.083 58 S CA -0.760 57.003 58.200 -0.730 0.000 1.025 58 S CB 1.205 63.966 63.200 -0.732 0.000 1.056 58 S HN 0.406 nan 8.310 nan 0.000 0.494 59 F N 1.175 120.822 119.950 -0.506 0.000 2.539 59 F HA 0.606 5.384 4.527 0.417 0.000 0.318 59 F C -0.979 174.485 175.800 -0.560 0.000 1.135 59 F CA -0.902 56.905 58.000 -0.321 0.000 0.915 59 F CB 1.455 40.348 39.000 -0.178 0.000 1.176 59 F HN 0.521 nan 8.300 nan 0.000 0.440 60 F N 0.820 120.762 119.950 -0.012 0.000 2.469 60 F HA 0.596 5.340 4.527 0.360 0.000 0.332 60 F C 0.206 175.994 175.800 -0.020 0.000 1.103 60 F CA -0.795 57.174 58.000 -0.051 0.000 0.979 60 F CB 2.336 41.279 39.000 -0.096 0.000 1.137 60 F HN 0.237 nan 8.300 nan 0.000 0.463 61 T N 4.463 119.083 114.554 0.110 0.000 3.241 61 T HA 0.284 4.871 4.350 0.395 0.000 0.387 61 T C -2.723 171.995 174.700 0.031 0.000 1.451 61 T CA -1.317 60.811 62.100 0.046 0.000 1.363 61 T CB 0.621 69.482 68.868 -0.012 0.000 1.074 61 T HN 0.188 nan 8.240 nan 0.000 0.598 62 P HA 0.500 nan 4.420 nan 0.000 0.276 62 P C -0.293 177.011 177.300 0.006 0.000 1.244 62 P CA -0.493 62.616 63.100 0.015 0.000 0.801 62 P CB 0.811 32.517 31.700 0.010 0.000 1.006 63 A N 1.650 124.473 122.820 0.004 0.000 2.327 63 A HA 0.108 4.666 4.320 0.395 0.000 0.255 63 A C 1.489 179.102 177.584 0.048 0.000 1.099 63 A CA -0.142 51.917 52.037 0.038 0.000 0.801 63 A CB -0.354 18.695 19.000 0.081 0.000 1.062 63 A HN 0.625 nan 8.150 nan 0.000 0.496 64 E N -0.268 119.966 120.200 0.056 0.000 2.072 64 E HA -0.115 4.472 4.350 0.395 0.000 0.191 64 E C 1.011 177.634 176.600 0.038 0.000 0.985 64 E CA 0.753 57.174 56.400 0.035 0.000 0.801 64 E CB 0.006 29.719 29.700 0.022 0.000 0.750 64 E HN 0.597 nan 8.360 nan 0.000 0.452 65 R N 2.098 122.639 120.500 0.069 0.000 2.489 65 R HA -0.003 4.574 4.340 0.395 0.000 0.287 65 R C -0.217 176.133 176.300 0.084 0.000 1.053 65 R CA 0.028 56.162 56.100 0.056 0.000 1.036 65 R CB 0.545 30.857 30.300 0.020 0.000 0.966 65 R HN -0.210 nan 8.270 nan 0.000 0.432 66 K N 3.253 123.676 120.400 0.039 0.000 2.368 66 K HA 0.124 4.682 4.320 0.395 0.000 0.282 66 K C 0.245 176.878 176.600 0.055 0.000 1.035 66 K CA 1.002 57.308 56.287 0.031 0.000 0.973 66 K CB 0.595 33.097 32.500 0.005 0.000 0.957 66 K HN 0.924 nan 8.250 nan 0.000 0.474 67 G N 2.910 111.740 108.800 0.051 0.000 2.143 67 G HA2 -0.295 3.902 3.960 0.395 0.000 0.249 67 G HA3 -0.295 3.902 3.960 0.395 0.000 0.249 67 G C -0.834 174.137 174.900 0.119 0.000 0.981 67 G CA 0.525 45.656 45.100 0.052 0.000 0.665 67 G HN 0.643 nan 8.290 nan 0.000 0.528 68 Y N 0.512 120.797 120.300 -0.026 0.000 2.391 68 Y HA 0.608 5.397 4.550 0.399 0.000 0.341 68 Y C 0.673 176.573 175.900 0.001 0.000 0.965 68 Y CA 0.212 58.304 58.100 -0.013 0.000 1.067 68 Y CB 1.745 40.193 38.460 -0.020 0.000 1.199 68 Y HN 1.026 nan 8.280 nan 0.000 0.450 69 S N 3.065 118.445 115.700 -0.533 0.000 3.583 69 S HA 0.044 4.751 4.470 0.395 0.000 0.629 69 S C 0.010 174.459 174.600 -0.251 0.000 2.549 69 S CA 1.908 59.830 58.200 -0.463 0.000 3.665 69 S CB -1.758 61.027 63.200 -0.692 0.000 0.265 69 S HN 2.703 nan 8.310 nan 0.000 1.206 70 G N -0.834 107.867 108.800 -0.164 0.000 2.785 70 G HA2 0.393 4.590 3.960 0.395 0.000 0.686 70 G HA3 0.393 4.590 3.960 0.395 0.000 0.686 70 G C -0.452 174.371 174.900 -0.127 0.000 1.155 70 G CA -0.070 44.969 45.100 -0.101 0.000 0.760 70 G HN 2.041 nan 8.290 nan 0.000 0.624 71 V N -0.831 119.035 119.914 -0.080 0.000 3.141 71 V HA 1.106 5.463 4.120 0.395 0.000 0.312 71 V C 0.390 176.425 176.094 -0.098 0.000 1.157 71 V CA -0.242 61.995 62.300 -0.106 0.000 1.041 71 V CB 1.570 33.335 31.823 -0.096 0.000 1.071 71 V HN 2.853 nan 8.190 nan 0.000 0.441 72 A N 2.721 125.446 122.820 -0.158 0.000 2.594 72 A HA 0.918 5.476 4.320 0.395 0.000 0.295 72 A C -1.065 176.391 177.584 -0.213 0.000 1.071 72 A CA -0.541 51.283 52.037 -0.356 0.000 0.685 72 A CB 2.196 20.802 19.000 -0.656 0.000 1.285 72 A HN 1.468 nan 8.150 nan 0.000 0.405 73 M N 1.320 120.767 119.600 -0.255 0.000 2.326 73 M HA 0.638 5.355 4.480 0.395 0.000 0.292 73 M C -2.275 174.000 176.300 -0.041 0.000 1.081 73 M CA -0.393 54.920 55.300 0.023 0.000 0.919 73 M CB 1.689 34.390 32.600 0.169 0.000 1.634 73 M HN 0.726 nan 8.290 nan 0.000 0.451 74 Y N 1.711 122.098 120.300 0.145 0.000 2.335 74 Y HA 0.596 5.324 4.550 0.297 0.000 0.338 74 Y C 0.118 176.296 175.900 0.463 0.000 0.977 74 Y CA -0.411 57.836 58.100 0.244 0.000 1.114 74 Y CB 2.207 40.739 38.460 0.120 0.000 1.182 74 Y HN 0.559 nan 8.280 nan 0.000 0.463 75 T N 2.803 117.776 114.554 0.699 0.000 2.921 75 T HA 0.295 4.882 4.350 0.395 0.000 0.297 75 T C 0.376 175.335 174.700 0.433 0.000 1.013 75 T CA -0.806 61.653 62.100 0.599 0.000 0.990 75 T CB 0.847 70.073 68.868 0.597 0.000 1.023 75 T HN 0.753 nan 8.240 nan 0.000 0.447 76 K N 2.242 122.766 120.400 0.207 0.000 2.486 76 K HA 0.180 4.738 4.320 0.395 0.000 0.194 76 K C 0.158 176.805 176.600 0.080 0.000 1.033 76 K CA 0.368 56.640 56.287 -0.024 0.000 1.004 76 K CB 0.352 32.748 32.500 -0.173 0.000 0.798 76 K HN 0.346 nan 8.250 nan 0.000 0.495 77 V N 3.157 123.172 119.914 0.169 0.000 2.370 77 V HA 0.195 4.553 4.120 0.395 0.000 0.283 77 V C -2.481 173.828 176.094 0.358 0.000 1.023 77 V CA -2.559 59.861 62.300 0.200 0.000 0.857 77 V CB 1.122 33.003 31.823 0.098 0.000 0.985 77 V HN -0.043 nan 8.190 nan 0.000 0.443 78 P HA 0.156 nan 4.420 nan 0.000 0.262 78 P C -2.479 174.956 177.300 0.225 0.000 1.199 78 P CA -0.722 62.522 63.100 0.239 0.000 0.763 78 P CB -0.181 31.607 31.700 0.147 0.000 0.790 79 P HA 0.059 nan 4.420 nan 0.000 0.279 79 P C 0.555 177.743 177.300 -0.186 0.000 1.239 79 P CA -0.104 62.829 63.100 -0.278 0.000 0.789 79 P CB 0.880 32.247 31.700 -0.554 0.000 0.933 80 S N 0.854 116.417 115.700 -0.227 0.000 2.593 80 S HA 0.159 4.866 4.470 0.395 0.000 0.217 80 S C 0.473 174.975 174.600 -0.164 0.000 0.966 80 S CA 0.283 58.399 58.200 -0.141 0.000 0.914 80 S CB -0.468 62.666 63.200 -0.110 0.000 0.776 80 S HN 0.641 nan 8.310 nan 0.000 0.523 81 S N 0.036 115.585 115.700 -0.252 0.000 2.606 81 S HA 0.469 5.176 4.470 0.395 0.000 0.290 81 S C -2.034 172.363 174.600 -0.338 0.000 1.103 81 S CA -0.844 57.215 58.200 -0.234 0.000 0.870 81 S CB 1.106 64.194 63.200 -0.186 0.000 1.077 81 S HN 0.329 nan 8.310 nan 0.000 0.448 82 L N 4.348 125.393 121.223 -0.296 0.000 2.404 82 L HA 0.647 5.224 4.340 0.395 0.000 0.272 82 L C -0.632 176.101 176.870 -0.229 0.000 0.980 82 L CA -0.341 54.289 54.840 -0.350 0.000 0.836 82 L CB 1.602 43.361 42.059 -0.501 0.000 1.238 82 L HN 1.004 nan 8.230 nan 0.000 0.408 83 R N 2.851 123.219 120.500 -0.220 0.000 2.637 83 R HA 0.457 5.034 4.340 0.395 0.000 0.291 83 R C -0.242 175.958 176.300 -0.167 0.000 0.963 83 R CA -0.299 55.704 56.100 -0.161 0.000 0.901 83 R CB 1.417 31.631 30.300 -0.145 0.000 1.160 83 R HN 0.676 nan 8.270 nan 0.000 0.457 84 E N 1.675 121.795 120.200 -0.133 0.000 2.734 84 E HA 0.267 4.855 4.350 0.395 0.000 0.211 84 E C -0.410 176.090 176.600 -0.167 0.000 0.991 84 E CA -0.359 55.958 56.400 -0.138 0.000 1.065 84 E CB 1.710 31.356 29.700 -0.090 0.000 1.047 84 E HN 0.793 nan 8.360 nan 0.000 0.470 85 G N -0.400 108.289 108.800 -0.185 0.000 2.523 85 G HA2 0.227 4.424 3.960 0.395 0.000 0.291 85 G HA3 0.227 4.424 3.960 0.395 0.000 0.291 85 G C -0.724 174.106 174.900 -0.117 0.000 1.450 85 G CA -0.764 44.187 45.100 -0.248 0.000 0.790 85 G HN -0.006 nan 8.290 nan 0.000 0.496 86 F N 0.711 120.637 119.950 -0.041 0.000 2.789 86 F HA 0.352 5.117 4.527 0.397 0.000 0.300 86 F C 2.091 177.881 175.800 -0.017 0.000 1.132 86 F CA 0.186 58.161 58.000 -0.041 0.000 1.404 86 F CB 0.191 39.138 39.000 -0.088 0.000 1.114 86 F HN 1.194 nan 8.300 nan 0.000 0.584 87 G N 0.683 109.565 108.800 0.135 0.000 2.149 87 G HA2 -0.169 4.028 3.960 0.395 0.000 0.235 87 G HA3 -0.169 4.028 3.960 0.395 0.000 0.235 87 G C -0.428 174.518 174.900 0.077 0.000 1.018 87 G CA 0.085 45.231 45.100 0.076 0.000 0.728 87 G HN 0.170 nan 8.290 nan 0.000 0.508 88 V N 0.618 120.595 119.914 0.106 0.000 2.380 88 V HA 0.321 4.678 4.120 0.395 0.000 0.286 88 V C 1.350 177.424 176.094 -0.033 0.000 1.015 88 V CA -0.204 62.123 62.300 0.044 0.000 0.834 88 V CB 1.525 33.428 31.823 0.134 0.000 1.009 88 V HN 0.381 nan 8.190 nan 0.000 0.428 89 E N 3.659 123.822 120.200 -0.062 0.000 2.114 89 E HA -0.255 4.332 4.350 0.395 0.000 0.199 89 E C 1.975 178.535 176.600 -0.066 0.000 1.008 89 E CA 1.785 58.155 56.400 -0.051 0.000 0.810 89 E CB 0.192 29.866 29.700 -0.043 0.000 0.739 89 E HN 0.649 nan 8.360 nan 0.000 0.456 90 R N -0.684 119.704 120.500 -0.186 0.000 2.133 90 R HA -0.169 4.408 4.340 0.395 0.000 0.247 90 R C 2.208 178.539 176.300 0.052 0.000 1.151 90 R CA 1.844 57.841 56.100 -0.171 0.000 0.971 90 R CB -0.438 29.587 30.300 -0.458 0.000 0.866 90 R HN 0.263 nan 8.270 nan 0.000 0.447 91 F N -0.106 119.927 119.950 0.137 0.000 2.619 91 F HA 0.064 4.828 4.527 0.395 0.000 0.293 91 F C 1.136 176.974 175.800 0.063 0.000 1.119 91 F CA -0.167 57.921 58.000 0.147 0.000 1.445 91 F CB 0.336 39.291 39.000 -0.076 0.000 1.119 91 F HN -0.094 nan 8.300 nan 0.000 0.573 92 D N -0.754 119.729 120.400 0.139 0.000 2.349 92 D HA -0.010 4.868 4.640 0.395 0.000 0.214 92 D C 1.877 178.194 176.300 0.029 0.000 1.063 92 D CA 0.808 54.818 54.000 0.017 0.000 0.847 92 D CB -0.095 40.695 40.800 -0.018 0.000 0.933 92 D HN 0.228 nan 8.370 nan 0.000 0.513 93 T N -3.120 111.479 114.554 0.075 0.000 3.023 93 T HA 0.152 4.739 4.350 0.395 0.000 0.253 93 T C 1.238 175.982 174.700 0.073 0.000 1.038 93 T CA -0.125 62.008 62.100 0.055 0.000 0.962 93 T CB 0.197 69.089 68.868 0.040 0.000 1.018 93 T HN -0.042 nan 8.240 nan 0.000 0.521 94 E N 1.249 121.514 120.200 0.108 0.000 2.465 94 E HA 0.321 4.908 4.350 0.395 0.000 0.191 94 E C 1.034 177.640 176.600 0.009 0.000 1.053 94 E CA -0.089 56.373 56.400 0.104 0.000 0.869 94 E CB 0.031 29.821 29.700 0.149 0.000 0.977 94 E HN 0.664 nan 8.360 nan 0.000 0.483 95 G N 2.526 111.326 108.800 0.001 0.000 2.272 95 G HA2 -0.329 3.869 3.960 0.395 0.000 0.280 95 G HA3 -0.329 3.869 3.960 0.395 0.000 0.280 95 G C 0.617 175.487 174.900 -0.050 0.000 1.067 95 G CA 0.343 45.424 45.100 -0.032 0.000 0.902 95 G HN 0.299 nan 8.290 nan 0.000 0.500 96 R N -1.177 119.288 120.500 -0.059 0.000 2.373 96 R HA 0.394 4.971 4.340 0.395 0.000 0.221 96 R C 0.677 176.897 176.300 -0.134 0.000 0.893 96 R CA 0.272 56.312 56.100 -0.099 0.000 1.049 96 R CB 0.898 31.064 30.300 -0.223 0.000 1.119 96 R HN 0.476 nan 8.270 nan 0.000 0.535 97 I N 1.269 121.746 120.570 -0.154 0.000 2.466 97 I HA 0.263 4.671 4.170 0.395 0.000 0.289 97 I C -0.860 175.152 176.117 -0.174 0.000 1.026 97 I CA -0.592 60.571 61.300 -0.228 0.000 1.078 97 I CB 2.171 39.876 38.000 -0.493 0.000 1.249 97 I HN -0.135 nan 8.210 nan 0.000 0.429 98 Q N 6.337 126.054 119.800 -0.138 0.000 2.331 98 Q HA 0.670 5.247 4.340 0.395 0.000 0.272 98 Q C -1.333 174.566 176.000 -0.169 0.000 1.062 98 Q CA -0.616 55.102 55.803 -0.142 0.000 0.806 98 Q CB 3.490 32.168 28.738 -0.100 0.000 1.312 98 Q HN 0.547 nan 8.270 nan 0.000 0.431 99 I N 1.882 122.300 120.570 -0.255 0.000 2.476 99 I HA 0.566 4.973 4.170 0.395 0.000 0.281 99 I C -0.761 175.163 176.117 -0.321 0.000 1.040 99 I CA -0.592 60.481 61.300 -0.378 0.000 1.094 99 I CB 1.706 39.369 38.000 -0.562 0.000 1.219 99 I HN 0.541 nan 8.210 nan 0.000 0.450 100 A N 4.231 126.888 122.820 -0.272 0.000 2.317 100 A HA 0.537 5.094 4.320 0.395 0.000 0.327 100 A C -0.824 176.445 177.584 -0.525 0.000 1.178 100 A CA -0.491 51.264 52.037 -0.470 0.000 0.817 100 A CB 1.012 19.672 19.000 -0.566 0.000 1.189 100 A HN 0.617 nan 8.150 nan 0.000 0.489 101 D N 1.961 122.000 120.400 -0.602 0.000 2.317 101 D HA 0.400 5.278 4.640 0.395 0.000 0.234 101 D C -0.815 175.092 176.300 -0.656 0.000 1.112 101 D CA -0.005 53.719 54.000 -0.459 0.000 0.840 101 D CB 0.252 40.888 40.800 -0.275 0.000 1.078 101 D HN 0.367 nan 8.370 nan 0.000 0.486 102 F N 2.568 122.324 119.950 -0.323 0.000 2.772 102 F HA 0.129 4.887 4.527 0.386 0.000 0.302 102 F C 1.412 176.978 175.800 -0.390 0.000 1.136 102 F CA -0.478 57.279 58.000 -0.404 0.000 1.322 102 F CB 0.361 38.955 39.000 -0.677 0.000 0.967 102 F HN 0.393 nan 8.300 nan 0.000 0.513 103 D N 0.258 120.575 120.400 -0.139 0.000 4.059 103 D HA -0.325 4.553 4.640 0.395 0.000 0.203 103 D C 1.160 177.439 176.300 -0.035 0.000 1.123 103 D CA 2.287 56.250 54.000 -0.062 0.000 2.357 103 D CB -1.079 39.714 40.800 -0.011 0.000 1.180 103 D HN 0.186 nan 8.370 nan 0.000 0.422 104 D N -0.357 120.023 120.400 -0.033 0.000 2.144 104 D HA 0.150 5.027 4.640 0.395 0.000 0.199 104 D C 1.013 177.400 176.300 0.145 0.000 0.984 104 D CA 1.819 55.895 54.000 0.127 0.000 0.834 104 D CB -0.111 40.880 40.800 0.320 0.000 0.955 104 D HN 0.567 nan 8.370 nan 0.000 0.465 105 F N -1.950 118.034 119.950 0.056 0.000 2.645 105 F HA 0.512 5.273 4.527 0.389 0.000 0.310 105 F C -1.161 174.700 175.800 0.103 0.000 1.102 105 F CA -1.536 56.431 58.000 -0.054 0.000 0.952 105 F CB 0.870 39.710 39.000 -0.267 0.000 1.326 105 F HN -0.395 nan 8.300 nan 0.000 0.456 106 L N 2.687 124.093 121.223 0.305 0.000 2.350 106 L HA 0.502 5.080 4.340 0.395 0.000 0.275 106 L C -0.801 176.440 176.870 0.618 0.000 1.099 106 L CA -0.957 54.068 54.840 0.309 0.000 0.808 106 L CB 1.454 43.669 42.059 0.259 0.000 1.149 106 L HN 0.611 nan 8.230 nan 0.000 0.442 107 L N 3.590 125.147 121.223 0.557 0.000 2.280 107 L HA 0.413 4.991 4.340 0.395 0.000 0.287 107 L C -1.087 176.022 176.870 0.398 0.000 1.023 107 L CA -0.048 55.173 54.840 0.635 0.000 0.819 107 L CB 0.635 43.186 42.059 0.820 0.000 1.212 107 L HN 0.223 nan 8.230 nan 0.000 0.420 108 Y N 3.900 124.399 120.300 0.333 0.000 2.341 108 Y HA 0.403 5.191 4.550 0.396 0.000 0.340 108 Y C 0.314 176.340 175.900 0.210 0.000 0.997 108 Y CA -0.365 57.897 58.100 0.270 0.000 1.149 108 Y CB 0.973 39.657 38.460 0.373 0.000 1.171 108 Y HN 0.654 nan 8.280 nan 0.000 0.494 109 N N 4.453 123.281 118.700 0.214 0.000 2.479 109 N HA 0.404 5.381 4.740 0.395 0.000 0.261 109 N C -1.858 173.650 175.510 -0.003 0.000 0.979 109 N CA -0.345 52.774 53.050 0.114 0.000 0.930 109 N CB 0.441 38.983 38.487 0.091 0.000 1.172 109 N HN 0.390 nan 8.380 nan 0.000 0.499 110 I N 3.150 123.663 120.570 -0.095 0.000 2.466 110 I HA 0.207 4.614 4.170 0.395 0.000 0.289 110 I C -0.922 175.000 176.117 -0.325 0.000 1.026 110 I CA -0.826 60.259 61.300 -0.358 0.000 1.078 110 I CB 1.042 38.495 38.000 -0.911 0.000 1.249 110 I HN 0.510 nan 8.210 nan 0.000 0.429 111 Y N 7.105 127.129 120.300 -0.460 0.000 2.650 111 Y HA 0.414 5.204 4.550 0.400 0.000 0.343 111 Y C -0.662 174.879 175.900 -0.598 0.000 1.078 111 Y CA -1.409 56.440 58.100 -0.418 0.000 1.356 111 Y CB -0.075 38.177 38.460 -0.347 0.000 1.204 111 Y HN 0.290 nan 8.280 nan 0.000 0.508 112 F N 7.318 126.935 119.950 -0.556 0.000 2.484 112 F HA 0.272 5.037 4.527 0.397 0.000 0.360 112 F C -1.579 173.657 175.800 -0.940 0.000 1.101 112 F CA -1.846 55.651 58.000 -0.839 0.000 1.251 112 F CB 0.168 38.823 39.000 -0.574 0.000 1.132 112 F HN 0.460 nan 8.300 nan 0.000 0.570 113 P HA -0.112 nan 4.420 nan 0.000 0.267 113 P C -0.532 176.506 177.300 -0.437 0.000 1.200 113 P CA -0.038 62.691 63.100 -0.619 0.000 0.772 113 P CB 0.426 31.918 31.700 -0.347 0.000 0.855 114 N N 1.801 120.292 118.700 -0.347 0.000 2.458 114 N HA 0.107 5.084 4.740 0.395 0.000 0.270 114 N C 0.704 176.109 175.510 -0.176 0.000 1.102 114 N CA 0.022 52.931 53.050 -0.233 0.000 0.967 114 N CB 0.479 38.862 38.487 -0.174 0.000 1.078 114 N HN 0.463 nan 8.380 nan 0.000 0.471 115 G N 3.052 111.756 108.800 -0.160 0.000 3.609 115 G HA2 0.063 4.260 3.960 0.395 0.000 0.280 115 G HA3 0.063 4.260 3.960 0.395 0.000 0.280 115 G C 0.991 175.845 174.900 -0.076 0.000 1.155 115 G CA -0.201 44.834 45.100 -0.109 0.000 0.876 115 G HN 0.588 nan 8.290 nan 0.000 0.535 116 K N 0.059 120.409 120.400 -0.084 0.000 2.242 116 K HA 0.075 4.632 4.320 0.395 0.000 0.200 116 K C 2.348 178.924 176.600 -0.041 0.000 1.050 116 K CA 0.537 56.788 56.287 -0.060 0.000 0.981 116 K CB -0.014 32.441 32.500 -0.076 0.000 0.795 116 K HN 0.430 nan 8.250 nan 0.000 0.477 117 M N -0.138 119.433 119.600 -0.049 0.000 2.229 117 M HA 0.009 4.726 4.480 0.395 0.000 0.264 117 M C 0.604 176.881 176.300 -0.038 0.000 1.063 117 M CA 1.011 56.285 55.300 -0.044 0.000 1.114 117 M CB 0.020 32.585 32.600 -0.058 0.000 1.387 117 M HN -0.213 nan 8.290 nan 0.000 0.420 118 S N -0.964 114.714 115.700 -0.037 0.000 2.720 118 S HA 0.252 4.959 4.470 0.395 0.000 0.287 118 S C 0.347 174.938 174.600 -0.015 0.000 1.168 118 S CA -0.782 57.401 58.200 -0.027 0.000 0.832 118 S CB 2.284 65.462 63.200 -0.036 0.000 1.166 118 S HN 0.220 nan 8.310 nan 0.000 0.493 119 E N 0.396 120.592 120.200 -0.007 0.000 2.170 119 E HA -0.062 4.525 4.350 0.395 0.000 0.191 119 E C 1.404 178.009 176.600 0.009 0.000 0.981 119 E CA 0.581 56.982 56.400 0.003 0.000 0.830 119 E CB 0.117 29.821 29.700 0.006 0.000 0.775 119 E HN 0.543 nan 8.360 nan 0.000 0.470 120 E N 0.324 120.529 120.200 0.008 0.000 2.285 120 E HA -0.081 4.506 4.350 0.395 0.000 0.194 120 E C 1.579 178.209 176.600 0.050 0.000 0.997 120 E CA 0.737 57.153 56.400 0.026 0.000 0.845 120 E CB 0.168 29.876 29.700 0.012 0.000 0.782 120 E HN -0.020 nan 8.360 nan 0.000 0.491 121 R N -0.094 120.414 120.500 0.013 0.000 2.200 121 R HA 0.065 4.642 4.340 0.395 0.000 0.208 121 R C 2.052 178.362 176.300 0.017 0.000 1.033 121 R CA 0.434 56.545 56.100 0.018 0.000 1.000 121 R CB -0.744 29.524 30.300 -0.053 0.000 0.906 121 R HN 0.275 nan 8.270 nan 0.000 0.462 122 L N 1.535 122.755 121.223 -0.006 0.000 2.141 122 L HA -0.063 4.514 4.340 0.395 0.000 0.209 122 L C 2.208 179.067 176.870 -0.019 0.000 1.094 122 L CA 1.822 56.645 54.840 -0.027 0.000 0.763 122 L CB -0.330 41.721 42.059 -0.013 0.000 0.908 122 L HN -0.011 nan 8.230 nan 0.000 0.437 123 K N -1.797 118.620 120.400 0.027 0.000 2.007 123 K HA -0.245 4.313 4.320 0.395 0.000 0.206 123 K C 2.281 178.929 176.600 0.079 0.000 1.047 123 K CA 1.549 57.862 56.287 0.045 0.000 0.937 123 K CB -0.515 32.022 32.500 0.061 0.000 0.718 123 K HN 0.333 nan 8.250 nan 0.000 0.438 124 Y N 2.070 122.378 120.300 0.015 0.000 2.102 124 Y HA -0.351 4.436 4.550 0.394 0.000 0.280 124 Y C 2.315 178.220 175.900 0.008 0.000 1.178 124 Y CA 2.437 60.590 58.100 0.088 0.000 1.146 124 Y CB -0.135 38.364 38.460 0.065 0.000 0.968 124 Y HN 0.061 nan 8.280 nan 0.000 0.504 125 K N 0.116 120.487 120.400 -0.047 0.000 2.009 125 K HA -0.208 4.349 4.320 0.395 0.000 0.210 125 K C 2.066 178.329 176.600 -0.562 0.000 1.049 125 K CA 2.064 58.127 56.287 -0.373 0.000 0.929 125 K CB -0.492 31.766 32.500 -0.403 0.000 0.714 125 K HN 0.451 nan 8.250 nan 0.000 0.440 126 L N 0.754 121.772 121.223 -0.342 0.000 2.079 126 L HA -0.198 4.380 4.340 0.395 0.000 0.210 126 L C 2.336 179.092 176.870 -0.190 0.000 1.081 126 L CA 1.542 56.241 54.840 -0.236 0.000 0.752 126 L CB -0.386 41.631 42.059 -0.070 0.000 0.896 126 L HN 0.353 nan 8.230 nan 0.000 0.433 127 E N -0.700 119.414 120.200 -0.145 0.000 2.152 127 E HA -0.199 4.388 4.350 0.395 0.000 0.192 127 E C 2.010 178.365 176.600 -0.408 0.000 0.983 127 E CA 0.797 57.143 56.400 -0.090 0.000 0.818 127 E CB -0.052 29.729 29.700 0.134 0.000 0.758 127 E HN 0.371 nan 8.360 nan 0.000 0.467 128 F N 0.707 120.117 119.950 -0.900 0.000 2.134 128 F HA -0.258 4.505 4.527 0.394 0.000 0.299 128 F C 1.934 177.411 175.800 -0.539 0.000 1.097 128 F CA 1.491 58.769 58.000 -1.203 0.000 1.264 128 F CB -0.168 38.262 39.000 -0.950 0.000 1.001 128 F HN 0.049 nan 8.300 nan 0.000 0.479 129 Y N 0.316 120.388 120.300 -0.381 0.000 2.114 129 Y HA -0.358 4.428 4.550 0.394 0.000 0.282 129 Y C 2.422 178.040 175.900 -0.470 0.000 1.165 129 Y CA 0.855 58.479 58.100 -0.793 0.000 1.148 129 Y CB -0.369 37.176 38.460 -1.524 0.000 0.972 129 Y HN 0.082 nan 8.280 nan 0.000 0.504 130 D N -0.142 120.158 120.400 -0.165 0.000 2.097 130 D HA -0.173 4.704 4.640 0.395 0.000 0.195 130 D C 2.171 178.383 176.300 -0.145 0.000 0.989 130 D CA 1.360 55.335 54.000 -0.042 0.000 0.827 130 D CB -0.437 40.346 40.800 -0.028 0.000 0.966 130 D HN 0.354 nan 8.370 nan 0.000 0.456 131 A N 0.275 122.914 122.820 -0.303 0.000 1.930 131 A HA -0.127 4.430 4.320 0.395 0.000 0.217 131 A C 2.092 179.202 177.584 -0.791 0.000 1.175 131 A CA 0.946 52.729 52.037 -0.423 0.000 0.627 131 A CB -0.916 17.846 19.000 -0.397 0.000 0.815 131 A HN 0.282 nan 8.150 nan 0.000 0.443 132 F N 0.394 119.758 119.950 -0.976 0.000 2.102 132 F HA -0.134 4.630 4.527 0.395 0.000 0.298 132 F C 1.848 177.308 175.800 -0.566 0.000 1.105 132 F CA 1.645 59.019 58.000 -1.042 0.000 1.239 132 F CB -0.327 38.456 39.000 -0.361 0.000 0.991 132 F HN 0.170 nan 8.300 nan 0.000 0.474 133 L N 0.372 121.236 121.223 -0.599 0.000 2.012 133 L HA -0.235 4.342 4.340 0.395 0.000 0.210 133 L C 2.485 179.089 176.870 -0.444 0.000 1.073 133 L CA 2.039 56.548 54.840 -0.551 0.000 0.748 133 L CB -0.651 41.372 42.059 -0.061 0.000 0.891 133 L HN 0.276 nan 8.230 nan 0.000 0.431 134 E N -0.428 119.580 120.200 -0.321 0.000 2.070 134 E HA -0.315 4.273 4.350 0.395 0.000 0.197 134 E C 1.799 178.237 176.600 -0.271 0.000 1.004 134 E CA 1.816 58.072 56.400 -0.239 0.000 0.805 134 E CB -0.144 29.444 29.700 -0.188 0.000 0.744 134 E HN 0.552 nan 8.360 nan 0.000 0.451 135 D N 0.225 120.374 120.400 -0.419 0.000 2.084 135 D HA -0.140 4.738 4.640 0.395 0.000 0.194 135 D C 2.126 178.309 176.300 -0.196 0.000 0.990 135 D CA 0.964 54.793 54.000 -0.285 0.000 0.826 135 D CB -0.009 40.573 40.800 -0.365 0.000 0.971 135 D HN 0.040 nan 8.370 nan 0.000 0.453 136 V N 1.345 120.975 119.914 -0.473 0.000 2.343 136 V HA -0.215 4.142 4.120 0.395 0.000 0.247 136 V C 2.045 178.054 176.094 -0.142 0.000 1.051 136 V CA 1.784 63.817 62.300 -0.444 0.000 1.036 136 V CB -0.535 30.643 31.823 -1.074 0.000 0.654 136 V HN 0.179 nan 8.190 nan 0.000 0.451 137 N N 0.243 118.857 118.700 -0.144 0.000 2.104 137 N HA -0.196 4.781 4.740 0.395 0.000 0.190 137 N C 1.954 177.469 175.510 0.008 0.000 1.024 137 N CA 1.874 54.931 53.050 0.011 0.000 0.853 137 N CB -0.559 37.918 38.487 -0.017 0.000 1.008 137 N HN 0.540 nan 8.380 nan 0.000 0.424 138 R N 1.115 121.600 120.500 -0.025 0.000 2.081 138 R HA -0.083 4.494 4.340 0.395 0.000 0.235 138 R C 1.425 177.744 176.300 0.031 0.000 1.131 138 R CA 1.194 57.293 56.100 -0.002 0.000 0.960 138 R CB 0.079 30.370 30.300 -0.015 0.000 0.856 138 R HN 0.161 nan 8.270 nan 0.000 0.436 139 E N 0.341 120.577 120.200 0.060 0.000 2.072 139 E HA -0.193 4.394 4.350 0.395 0.000 0.191 139 E C 2.022 178.681 176.600 0.098 0.000 0.985 139 E CA 0.623 57.083 56.400 0.099 0.000 0.801 139 E CB -0.320 29.492 29.700 0.186 0.000 0.750 139 E HN 0.257 nan 8.360 nan 0.000 0.452 140 R N 1.426 121.991 120.500 0.109 0.000 2.073 140 R HA -0.134 4.444 4.340 0.395 0.000 0.234 140 R C 1.247 177.578 176.300 0.052 0.000 1.134 140 R CA 1.393 57.553 56.100 0.101 0.000 0.952 140 R CB -0.354 30.032 30.300 0.144 0.000 0.850 140 R HN 0.058 nan 8.270 nan 0.000 0.433 141 D N -0.009 120.414 120.400 0.037 0.000 2.309 141 D HA -0.097 4.780 4.640 0.395 0.000 0.212 141 D C 1.560 177.873 176.300 0.021 0.000 0.968 141 D CA 1.381 55.392 54.000 0.018 0.000 0.882 141 D CB -0.032 40.774 40.800 0.009 0.000 0.918 141 D HN 0.352 nan 8.370 nan 0.000 0.503 142 S N -1.076 114.643 115.700 0.031 0.000 2.593 142 S HA 0.270 4.977 4.470 0.395 0.000 0.217 142 S C 1.603 176.223 174.600 0.034 0.000 0.966 142 S CA 0.597 58.814 58.200 0.029 0.000 0.914 142 S CB 0.410 63.627 63.200 0.030 0.000 0.776 142 S HN 0.263 nan 8.310 nan 0.000 0.523 143 G N 1.104 109.928 108.800 0.041 0.000 2.148 143 G HA2 -0.151 4.046 3.960 0.395 0.000 0.203 143 G HA3 -0.151 4.046 3.960 0.395 0.000 0.203 143 G C -0.174 174.763 174.900 0.062 0.000 0.993 143 G CA -0.576 44.552 45.100 0.047 0.000 0.661 143 G HN 0.436 nan 8.290 nan 0.000 0.518 144 R N 0.953 121.495 120.500 0.070 0.000 2.312 144 R HA 0.391 4.968 4.340 0.395 0.000 0.311 144 R C 0.180 176.537 176.300 0.094 0.000 1.004 144 R CA -0.894 55.256 56.100 0.083 0.000 0.902 144 R CB 0.427 30.783 30.300 0.092 0.000 1.073 144 R HN 0.268 nan 8.270 nan 0.000 0.457 145 N N 1.365 120.106 118.700 0.069 0.000 2.508 145 N HA 0.154 5.131 4.740 0.395 0.000 0.264 145 N C -0.043 175.491 175.510 0.040 0.000 1.216 145 N CA -0.020 53.023 53.050 -0.012 0.000 0.943 145 N CB 1.184 39.522 38.487 -0.248 0.000 1.113 145 N HN 0.343 nan 8.380 nan 0.000 0.447 146 V N -1.049 118.910 119.914 0.075 0.000 2.760 146 V HA 0.640 4.997 4.120 0.395 0.000 0.309 146 V C -0.425 175.815 176.094 0.244 0.000 1.077 146 V CA -0.936 61.516 62.300 0.254 0.000 0.910 146 V CB 1.709 33.715 31.823 0.305 0.000 1.008 146 V HN 0.437 nan 8.190 nan 0.000 0.424 147 I N 4.805 125.585 120.570 0.349 0.000 2.418 147 I HA 0.552 4.959 4.170 0.395 0.000 0.287 147 I C -1.202 175.243 176.117 0.546 0.000 1.008 147 I CA -0.502 61.031 61.300 0.387 0.000 1.104 147 I CB 1.944 40.067 38.000 0.206 0.000 1.264 147 I HN 0.525 nan 8.210 nan 0.000 0.438 148 I N 6.722 127.648 120.570 0.593 0.000 2.355 148 I HA 0.363 4.770 4.170 0.395 0.000 0.288 148 I C 0.099 176.579 176.117 0.605 0.000 0.999 148 I CA -0.292 61.390 61.300 0.637 0.000 1.163 148 I CB 1.306 39.741 38.000 0.725 0.000 1.316 148 I HN 0.618 nan 8.210 nan 0.000 0.454 149 C N 3.160 122.679 119.300 0.365 0.000 2.667 149 C HA 1.080 5.777 4.460 0.395 0.000 0.323 149 C C 0.380 175.458 174.990 0.147 0.000 1.214 149 C CA -0.112 58.904 59.018 -0.004 0.000 1.721 149 C CB 0.956 28.226 27.740 -0.783 0.000 2.275 149 C HN 1.233 nan 8.230 nan 0.000 0.491 150 G N 0.906 109.799 108.800 0.154 0.000 2.320 150 G HA2 0.320 4.517 3.960 0.395 0.000 0.274 150 G HA3 0.320 4.517 3.960 0.395 0.000 0.274 150 G C -2.060 173.038 174.900 0.330 0.000 1.324 150 G CA -0.045 45.145 45.100 0.149 0.000 0.957 150 G HN 0.935 nan 8.290 nan 0.000 0.481 151 D N 0.071 120.618 120.400 0.245 0.000 2.456 151 D HA 0.566 5.443 4.640 0.395 0.000 0.219 151 D C 0.798 177.350 176.300 0.419 0.000 1.126 151 D CA -0.747 53.428 54.000 0.292 0.000 0.890 151 D CB 0.200 41.059 40.800 0.098 0.000 1.025 151 D HN 0.145 nan 8.370 nan 0.000 0.511 152 F N 2.269 122.443 119.950 0.373 0.000 2.407 152 F HA 0.006 4.769 4.527 0.394 0.000 0.299 152 F C 1.695 177.574 175.800 0.131 0.000 1.097 152 F CA 0.250 58.345 58.000 0.158 0.000 1.422 152 F CB -0.208 38.801 39.000 0.015 0.000 1.067 152 F HN 0.409 nan 8.300 nan 0.000 0.539 153 N N 0.140 119.021 118.700 0.302 0.000 2.776 153 N HA -0.176 4.801 4.740 0.395 0.000 0.250 153 N C -0.823 174.767 175.510 0.133 0.000 1.112 153 N CA 1.242 54.343 53.050 0.084 0.000 0.733 153 N CB -1.405 37.040 38.487 -0.069 0.000 1.097 153 N HN 0.200 nan 8.380 nan 0.000 0.558 154 T N -0.525 114.227 114.554 0.331 0.000 3.105 154 T HA 0.642 5.229 4.350 0.395 0.000 0.321 154 T C -0.452 174.586 174.700 0.564 0.000 1.135 154 T CA -0.101 62.248 62.100 0.415 0.000 1.053 154 T CB 1.982 71.091 68.868 0.402 0.000 1.133 154 T HN 0.307 nan 8.240 nan 0.000 0.463 155 A N 1.696 124.909 122.820 0.655 0.000 2.331 155 A HA 0.476 5.033 4.320 0.395 0.000 0.283 155 A C 0.838 178.841 177.584 0.698 0.000 1.142 155 A CA -0.358 52.061 52.037 0.636 0.000 0.812 155 A CB 0.127 19.392 19.000 0.441 0.000 1.074 155 A HN 1.126 nan 8.150 nan 0.000 0.497 156 H N 2.399 121.772 119.070 0.504 0.000 2.266 156 H HA 0.122 4.915 4.556 0.396 0.000 0.308 156 H C 0.727 176.260 175.328 0.343 0.000 1.057 156 H CA 0.877 57.142 56.048 0.361 0.000 1.330 156 H CB 0.211 30.161 29.762 0.313 0.000 1.400 156 H HN 0.710 nan 8.280 nan 0.000 0.503 157 R N 0.089 120.667 120.500 0.130 0.000 2.810 157 R HA 0.134 4.711 4.340 0.395 0.000 0.245 157 R C 1.438 177.887 176.300 0.249 0.000 1.168 157 R CA -0.404 55.725 56.100 0.049 0.000 1.096 157 R CB 0.962 31.189 30.300 -0.121 0.000 1.259 157 R HN 0.357 nan 8.270 nan 0.000 0.518 158 E N 0.441 120.760 120.200 0.197 0.000 2.150 158 E HA -0.154 4.433 4.350 0.395 0.000 0.193 158 E C 1.689 178.299 176.600 0.016 0.000 0.985 158 E CA 0.758 57.236 56.400 0.131 0.000 0.814 158 E CB -0.012 29.763 29.700 0.125 0.000 0.752 158 E HN 0.460 nan 8.360 nan 0.000 0.466 159 I N 1.618 122.219 120.570 0.051 0.000 2.479 159 I HA -0.273 4.135 4.170 0.395 0.000 0.258 159 I C 0.861 177.039 176.117 0.101 0.000 1.165 159 I CA 1.251 62.588 61.300 0.061 0.000 1.422 159 I CB 0.116 38.154 38.000 0.063 0.000 1.087 159 I HN 0.043 nan 8.210 nan 0.000 0.441 160 D N 0.863 121.325 120.400 0.103 0.000 2.340 160 D HA 0.194 5.072 4.640 0.395 0.000 0.217 160 D C 0.233 176.560 176.300 0.046 0.000 1.081 160 D CA 0.276 54.369 54.000 0.155 0.000 0.842 160 D CB 0.316 41.245 40.800 0.214 0.000 0.934 160 D HN 0.358 nan 8.370 nan 0.000 0.511 161 L N -4.233 116.875 121.223 -0.192 0.000 2.415 161 L HA 0.773 5.350 4.340 0.395 0.000 0.256 161 L C 0.555 177.129 176.870 -0.493 0.000 1.010 161 L CA -1.059 53.372 54.840 -0.681 0.000 0.826 161 L CB 1.832 43.079 42.059 -1.354 0.000 1.405 161 L HN -0.324 nan 8.230 nan 0.000 0.410 162 A N 0.988 123.396 122.820 -0.688 0.000 1.930 162 A HA 0.179 4.736 4.320 0.395 0.000 0.215 162 A C 1.107 178.534 177.584 -0.262 0.000 1.176 162 A CA 0.621 52.496 52.037 -0.270 0.000 0.632 162 A CB -0.137 18.728 19.000 -0.226 0.000 0.819 162 A HN 0.716 nan 8.150 nan 0.000 0.445 163 R N -0.115 120.136 120.500 -0.414 0.000 2.860 163 R HA 0.212 4.789 4.340 0.395 0.000 0.282 163 R C -2.373 173.676 176.300 -0.417 0.000 1.408 163 R CA -1.618 54.300 56.100 -0.304 0.000 1.636 163 R CB 0.785 30.974 30.300 -0.187 0.000 1.187 163 R HN 0.336 nan 8.270 nan 0.000 0.611 164 P HA -0.192 nan 4.420 nan 0.000 0.215 164 P C 0.910 178.179 177.300 -0.051 0.000 1.157 164 P CA 1.246 64.089 63.100 -0.428 0.000 0.859 164 P CB 0.234 31.797 31.700 -0.228 0.000 0.786 165 K N 0.598 120.995 120.400 -0.006 0.000 2.147 165 K HA -0.127 4.430 4.320 0.395 0.000 0.205 165 K C 1.606 178.237 176.600 0.053 0.000 1.049 165 K CA 1.456 57.775 56.287 0.054 0.000 0.936 165 K CB -1.098 31.424 32.500 0.036 0.000 0.722 165 K HN 0.111 nan 8.250 nan 0.000 0.446 166 E N 0.971 121.178 120.200 0.011 0.000 2.347 166 E HA -0.060 4.528 4.350 0.395 0.000 0.196 166 E C 0.658 177.308 176.600 0.083 0.000 1.008 166 E CA 0.865 57.286 56.400 0.035 0.000 0.852 166 E CB -0.089 29.619 29.700 0.014 0.000 0.783 166 E HN 0.528 nan 8.360 nan 0.000 0.505 167 N N -1.489 117.274 118.700 0.105 0.000 2.171 167 N HA 0.107 5.084 4.740 0.395 0.000 0.212 167 N C 0.389 176.101 175.510 0.338 0.000 1.184 167 N CA -0.022 53.160 53.050 0.220 0.000 0.888 167 N CB 0.866 39.463 38.487 0.183 0.000 1.038 167 N HN -0.136 nan 8.380 nan 0.000 0.517 168 S N 0.373 116.253 115.700 0.300 0.000 2.584 168 S HA -0.048 4.659 4.470 0.395 0.000 0.240 168 S C 1.260 175.946 174.600 0.143 0.000 0.975 168 S CA 0.776 59.122 58.200 0.244 0.000 0.949 168 S CB -0.148 63.148 63.200 0.161 0.000 0.761 168 S HN 0.366 nan 8.310 nan 0.000 0.536 169 N N 0.794 119.584 118.700 0.151 0.000 2.170 169 N HA 0.120 5.098 4.740 0.395 0.000 0.222 169 N C -0.850 174.736 175.510 0.127 0.000 1.218 169 N CA 0.063 53.179 53.050 0.111 0.000 0.889 169 N CB 0.719 39.256 38.487 0.084 0.000 1.083 169 N HN 0.029 nan 8.380 nan 0.000 0.520 170 V N 0.962 120.990 119.914 0.189 0.000 2.435 170 V HA 0.322 4.679 4.120 0.395 0.000 0.290 170 V C 0.636 176.854 176.094 0.206 0.000 1.030 170 V CA -0.986 61.429 62.300 0.192 0.000 0.881 170 V CB 1.332 33.307 31.823 0.254 0.000 0.983 170 V HN 0.143 nan 8.190 nan 0.000 0.445 171 S N 3.563 119.329 115.700 0.110 0.000 2.558 171 S HA 0.355 5.062 4.470 0.395 0.000 0.293 171 S C 1.346 175.995 174.600 0.082 0.000 1.292 171 S CA 1.127 59.372 58.200 0.075 0.000 1.063 171 S CB 0.031 63.231 63.200 -0.001 0.000 0.831 171 S HN 1.914 nan 8.310 nan 0.000 0.499 172 G N 3.338 112.225 108.800 0.145 0.000 2.232 172 G HA2 -0.219 3.979 3.960 0.395 0.000 0.226 172 G HA3 -0.219 3.979 3.960 0.395 0.000 0.226 172 G C 0.218 175.505 174.900 0.645 0.000 0.996 172 G CA 0.296 45.534 45.100 0.231 0.000 0.626 172 G HN 0.949 nan 8.290 nan 0.000 0.509 173 F N 1.438 121.594 119.950 0.343 0.000 2.944 173 F HA 0.504 5.268 4.527 0.395 0.000 0.332 173 F C 0.650 176.556 175.800 0.176 0.000 1.215 173 F CA -0.869 57.301 58.000 0.283 0.000 1.079 173 F CB 0.188 39.344 39.000 0.260 0.000 1.272 173 F HN 0.068 nan 8.300 nan 0.000 0.509 174 L N 2.730 124.011 121.223 0.097 0.000 2.485 174 L HA 0.104 4.682 4.340 0.395 0.000 0.275 174 L C -1.032 175.793 176.870 -0.075 0.000 1.207 174 L CA -1.173 53.676 54.840 0.015 0.000 0.855 174 L CB 0.274 42.369 42.059 0.059 0.000 1.114 174 L HN -0.052 nan 8.230 nan 0.000 0.485 175 P HA -0.196 nan 4.420 nan 0.000 0.217 175 P C 1.610 178.911 177.300 0.002 0.000 1.151 175 P CA 1.031 64.089 63.100 -0.071 0.000 0.849 175 P CB 0.083 31.758 31.700 -0.041 0.000 0.787 176 V N -0.134 119.801 119.914 0.036 0.000 2.255 176 V HA -0.286 4.071 4.120 0.395 0.000 0.247 176 V C 2.180 178.358 176.094 0.141 0.000 1.051 176 V CA 1.992 64.340 62.300 0.081 0.000 1.018 176 V CB -1.676 30.194 31.823 0.078 0.000 0.641 176 V HN 0.144 nan 8.190 nan 0.000 0.445 177 E N 0.499 120.789 120.200 0.150 0.000 2.038 177 E HA -0.237 4.350 4.350 0.395 0.000 0.195 177 E C 2.441 179.189 176.600 0.246 0.000 1.000 177 E CA 1.683 58.233 56.400 0.250 0.000 0.803 177 E CB -0.292 29.545 29.700 0.228 0.000 0.750 177 E HN 0.564 nan 8.360 nan 0.000 0.448 178 R N 0.404 120.990 120.500 0.142 0.000 2.152 178 R HA -0.080 4.497 4.340 0.395 0.000 0.232 178 R C 2.249 178.638 176.300 0.149 0.000 1.117 178 R CA 0.984 57.172 56.100 0.147 0.000 0.981 178 R CB -0.236 30.050 30.300 -0.024 0.000 0.870 178 R HN 0.126 nan 8.270 nan 0.000 0.451 179 A N 0.364 123.253 122.820 0.116 0.000 1.897 179 A HA -0.158 4.399 4.320 0.395 0.000 0.215 179 A C 1.852 179.486 177.584 0.084 0.000 1.181 179 A CA 0.689 52.778 52.037 0.087 0.000 0.620 179 A CB -0.722 18.322 19.000 0.074 0.000 0.821 179 A HN 0.576 nan 8.150 nan 0.000 0.443 180 W N 0.914 122.192 121.300 -0.035 0.000 2.342 180 W HA -0.184 4.713 4.660 0.394 0.000 0.297 180 W C 1.644 178.054 176.519 -0.181 0.000 1.213 180 W CA 2.002 59.279 57.345 -0.115 0.000 1.251 180 W CB -0.125 29.236 29.460 -0.164 0.000 1.136 180 W HN 0.307 nan 8.180 nan 0.000 0.526 181 I N 0.270 120.752 120.570 -0.146 0.000 2.252 181 I HA -0.299 4.109 4.170 0.395 0.000 0.245 181 I C 2.164 178.019 176.117 -0.436 0.000 1.102 181 I CA 1.592 62.630 61.300 -0.437 0.000 1.385 181 I CB -0.751 37.024 38.000 -0.374 0.000 1.064 181 I HN -0.095 nan 8.210 nan 0.000 0.414 182 D N 1.195 121.504 120.400 -0.152 0.000 2.116 182 D HA -0.253 4.624 4.640 0.395 0.000 0.193 182 D C 2.069 178.261 176.300 -0.180 0.000 0.998 182 D CA 1.505 55.469 54.000 -0.061 0.000 0.836 182 D CB -0.190 40.635 40.800 0.042 0.000 0.951 182 D HN 0.319 nan 8.370 nan 0.000 0.449 183 K N -0.210 120.043 120.400 -0.245 0.000 2.026 183 K HA -0.177 4.381 4.320 0.395 0.000 0.208 183 K C 2.192 178.584 176.600 -0.346 0.000 1.048 183 K CA 0.724 56.849 56.287 -0.269 0.000 0.929 183 K CB -0.338 32.007 32.500 -0.258 0.000 0.713 183 K HN -0.047 nan 8.250 nan 0.000 0.439 184 F N 2.251 121.658 119.950 -0.905 0.000 2.045 184 F HA -0.277 4.486 4.527 0.394 0.000 0.297 184 F C 1.804 177.359 175.800 -0.409 0.000 1.114 184 F CA 1.707 59.161 58.000 -0.909 0.000 1.207 184 F CB -0.791 37.245 39.000 -1.608 0.000 0.964 184 F HN 0.036 nan 8.300 nan 0.000 0.486 185 I N 0.221 120.465 120.570 -0.542 0.000 2.163 185 I HA -0.297 4.110 4.170 0.395 0.000 0.243 185 I C 2.487 178.476 176.117 -0.213 0.000 1.085 185 I CA 1.755 62.826 61.300 -0.383 0.000 1.347 185 I CB -0.679 37.181 38.000 -0.233 0.000 1.044 185 I HN 0.183 nan 8.210 nan 0.000 0.408 186 E N 0.793 120.892 120.200 -0.168 0.000 2.267 186 E HA -0.197 4.391 4.350 0.395 0.000 0.197 186 E C 1.439 177.974 176.600 -0.109 0.000 0.998 186 E CA 0.789 57.119 56.400 -0.118 0.000 0.830 186 E CB -0.288 29.354 29.700 -0.095 0.000 0.751 186 E HN 0.564 nan 8.360 nan 0.000 0.491 187 N N -0.248 118.399 118.700 -0.089 0.000 2.571 187 N HA -0.062 4.915 4.740 0.395 0.000 0.189 187 N C 0.766 176.152 175.510 -0.207 0.000 1.154 187 N CA 0.791 53.816 53.050 -0.041 0.000 0.907 187 N CB 0.605 39.160 38.487 0.113 0.000 0.977 187 N HN 0.197 nan 8.380 nan 0.000 0.449 188 G N 0.339 108.961 108.800 -0.298 0.000 2.145 188 G HA2 -0.217 3.980 3.960 0.395 0.000 0.176 188 G HA3 -0.217 3.980 3.960 0.395 0.000 0.176 188 G C -0.731 173.729 174.900 -0.734 0.000 1.013 188 G CA -0.473 44.342 45.100 -0.473 0.000 0.689 188 G HN 0.300 nan 8.290 nan 0.000 0.506 189 Y N -1.148 118.984 120.300 -0.280 0.000 2.509 189 Y HA 0.673 5.460 4.550 0.396 0.000 0.341 189 Y C 0.418 176.207 175.900 -0.186 0.000 1.038 189 Y CA -1.284 56.636 58.100 -0.301 0.000 1.089 189 Y CB 2.372 40.384 38.460 -0.747 0.000 1.241 189 Y HN 0.160 nan 8.280 nan 0.000 0.468 190 V N 1.124 121.131 119.914 0.155 0.000 2.540 190 V HA 0.216 4.574 4.120 0.395 0.000 0.302 190 V C -0.726 175.437 176.094 0.115 0.000 1.035 190 V CA -1.065 61.298 62.300 0.106 0.000 0.873 190 V CB 1.756 33.603 31.823 0.039 0.000 0.992 190 V HN 0.683 nan 8.190 nan 0.000 0.428 191 D N 3.386 123.754 120.400 -0.053 0.000 2.348 191 D HA 0.069 4.947 4.640 0.395 0.000 0.259 191 D C 1.517 177.760 176.300 -0.095 0.000 1.296 191 D CA 0.552 54.333 54.000 -0.364 0.000 0.931 191 D CB 1.552 42.250 40.800 -0.171 0.000 1.067 191 D HN 0.829 nan 8.370 nan 0.000 0.503 192 T N 1.406 115.946 114.554 -0.023 0.000 2.821 192 T HA -0.181 4.406 4.350 0.395 0.000 0.267 192 T C 1.941 176.777 174.700 0.227 0.000 1.046 192 T CA 0.359 62.531 62.100 0.120 0.000 1.139 192 T CB -0.523 68.486 68.868 0.236 0.000 0.871 192 T HN 0.355 nan 8.240 nan 0.000 0.454 193 F N 2.738 122.758 119.950 0.117 0.000 2.126 193 F HA 0.019 4.783 4.527 0.395 0.000 0.299 193 F C 2.205 178.078 175.800 0.122 0.000 1.096 193 F CA 1.055 59.156 58.000 0.168 0.000 1.255 193 F CB -0.115 38.935 39.000 0.084 0.000 0.997 193 F HN -0.047 nan 8.300 nan 0.000 0.479 194 R N 0.033 120.591 120.500 0.096 0.000 2.323 194 R HA 0.035 4.612 4.340 0.395 0.000 0.198 194 R C 1.789 178.000 176.300 -0.148 0.000 0.988 194 R CA 0.461 56.546 56.100 -0.025 0.000 1.041 194 R CB -0.839 29.510 30.300 0.082 0.000 0.926 194 R HN 0.448 nan 8.270 nan 0.000 0.476 195 M N -1.196 118.242 119.600 -0.269 0.000 2.388 195 M HA 0.036 4.753 4.480 0.395 0.000 0.265 195 M C 0.541 176.409 176.300 -0.719 0.000 1.088 195 M CA 1.503 56.459 55.300 -0.574 0.000 1.134 195 M CB 0.148 32.188 32.600 -0.935 0.000 1.384 195 M HN -0.006 nan 8.290 nan 0.000 0.447 196 F N -1.640 118.215 119.950 -0.159 0.000 2.789 196 F HA 0.281 5.046 4.527 0.396 0.000 0.320 196 F C 0.365 176.008 175.800 -0.262 0.000 1.079 196 F CA -0.558 57.335 58.000 -0.178 0.000 1.205 196 F CB 0.360 39.272 39.000 -0.146 0.000 1.046 196 F HN -0.013 nan 8.300 nan 0.000 0.586 197 N N -0.129 118.409 118.700 -0.269 0.000 2.558 197 N HA 0.148 5.125 4.740 0.395 0.000 0.285 197 N C -0.078 175.277 175.510 -0.258 0.000 1.112 197 N CA -0.033 52.801 53.050 -0.360 0.000 0.857 197 N CB 1.358 39.436 38.487 -0.681 0.000 1.376 197 N HN -0.053 nan 8.380 nan 0.000 0.526 198 S N 0.645 116.279 115.700 -0.110 0.000 2.597 198 S HA 0.225 4.932 4.470 0.395 0.000 0.224 198 S C -0.034 174.566 174.600 -0.000 0.000 0.955 198 S CA -0.472 57.705 58.200 -0.039 0.000 0.933 198 S CB -0.012 63.167 63.200 -0.035 0.000 0.788 198 S HN 0.407 nan 8.310 nan 0.000 0.488 199 D N 4.381 124.783 120.400 0.004 0.000 2.341 199 D HA 0.325 5.203 4.640 0.395 0.000 0.245 199 D C -2.129 174.191 176.300 0.033 0.000 1.106 199 D CA -1.266 52.745 54.000 0.018 0.000 0.905 199 D CB 0.976 41.784 40.800 0.014 0.000 1.202 199 D HN 0.225 nan 8.370 nan 0.000 0.426 200 P HA 0.121 nan 4.420 nan 0.000 0.275 200 P C 0.805 178.029 177.300 -0.127 0.000 1.266 200 P CA -0.053 63.032 63.100 -0.026 0.000 0.793 200 P CB 0.670 32.369 31.700 -0.001 0.000 1.074 201 G N -1.299 107.320 108.800 -0.302 0.000 2.234 201 G HA2 -0.187 4.010 3.960 0.395 0.000 0.260 201 G HA3 -0.187 4.010 3.960 0.395 0.000 0.260 201 G C 0.112 174.380 174.900 -1.054 0.000 0.987 201 G CA -0.150 44.589 45.100 -0.601 0.000 0.625 201 G HN 0.589 nan 8.290 nan 0.000 0.532 202 Q N 0.746 120.139 119.800 -0.679 0.000 2.369 202 Q HA 0.562 5.139 4.340 0.395 0.000 0.247 202 Q C -0.391 175.322 176.000 -0.478 0.000 1.083 202 Q CA 0.216 55.781 55.803 -0.397 0.000 0.905 202 Q CB 0.068 28.822 28.738 0.027 0.000 1.305 202 Q HN 0.665 nan 8.270 nan 0.000 0.465 203 Y N -0.543 119.685 120.300 -0.121 0.000 2.598 203 Y HA 0.394 5.181 4.550 0.394 0.000 0.340 203 Y C 1.341 176.939 175.900 -0.504 0.000 1.038 203 Y CA -0.932 56.959 58.100 -0.349 0.000 1.100 203 Y CB 1.994 40.154 38.460 -0.501 0.000 1.281 203 Y HN 0.502 nan 8.280 nan 0.000 0.488 204 T N -3.956 110.333 114.554 -0.441 0.000 3.041 204 T HA 0.123 4.710 4.350 0.395 0.000 0.276 204 T C -0.768 173.682 174.700 -0.416 0.000 0.948 204 T CA -0.202 61.692 62.100 -0.344 0.000 0.885 204 T CB 0.158 68.963 68.868 -0.105 0.000 1.175 204 T HN 0.615 nan 8.240 nan 0.000 0.529 205 W N 0.552 121.271 121.300 -0.967 0.000 3.033 205 W HA 0.663 5.558 4.660 0.392 0.000 0.336 205 W C -2.415 173.550 176.519 -0.923 0.000 1.173 205 W CA -1.148 55.705 57.345 -0.819 0.000 1.185 205 W CB 1.396 30.418 29.460 -0.731 0.000 1.425 205 W HN 0.075 nan 8.180 nan 0.000 0.536 206 W N 3.601 124.207 121.300 -1.155 0.000 3.425 206 W HA 0.291 5.186 4.660 0.392 0.000 0.318 206 W C -0.324 175.171 176.519 -1.707 0.000 1.201 206 W CA -1.136 55.576 57.345 -1.054 0.000 1.212 206 W CB 1.809 30.967 29.460 -0.504 0.000 1.355 206 W HN 0.211 nan 8.180 nan 0.000 0.515 207 S N 0.825 115.833 115.700 -1.153 0.000 2.558 207 S HA 0.008 4.715 4.470 0.395 0.000 0.288 207 S C 0.883 175.268 174.600 -0.357 0.000 1.318 207 S CA 0.241 58.003 58.200 -0.730 0.000 1.056 207 S CB 0.381 63.446 63.200 -0.226 0.000 0.853 207 S HN 0.417 nan 8.310 nan 0.000 0.505 208 Y N 2.162 122.351 120.300 -0.184 0.000 2.421 208 Y HA -0.045 4.741 4.550 0.393 0.000 0.292 208 Y C 1.674 177.536 175.900 -0.062 0.000 1.136 208 Y CA 0.489 58.530 58.100 -0.098 0.000 1.255 208 Y CB 0.187 38.621 38.460 -0.044 0.000 0.991 208 Y HN 0.484 nan 8.280 nan 0.000 0.552 209 R N -0.442 120.117 120.500 0.099 0.000 2.668 209 R HA 0.040 4.617 4.340 0.395 0.000 0.268 209 R C 1.440 177.763 176.300 0.037 0.000 1.232 209 R CA 0.897 57.036 56.100 0.065 0.000 1.166 209 R CB -0.140 30.200 30.300 0.066 0.000 1.179 209 R HN 0.091 nan 8.270 nan 0.000 0.606 210 T N 0.175 114.749 114.554 0.034 0.000 4.700 210 T HA -0.304 4.284 4.350 0.395 0.000 0.326 210 T C -0.401 174.308 174.700 0.016 0.000 0.923 210 T CA 1.276 63.392 62.100 0.027 0.000 2.025 210 T CB -1.328 67.560 68.868 0.034 0.000 2.058 210 T HN 0.668 nan 8.240 nan 0.000 0.896 211 R N -0.342 120.167 120.500 0.014 0.000 2.191 211 R HA -0.156 4.421 4.340 0.395 0.000 0.177 211 R C 1.714 178.001 176.300 -0.021 0.000 0.541 211 R CA 0.382 56.482 56.100 0.000 0.000 0.502 211 R CB -1.270 29.027 30.300 -0.005 0.000 1.643 211 R HN 0.710 nan 8.270 nan 0.000 0.542 212 A N 2.318 125.127 122.820 -0.019 0.000 2.014 212 A HA -0.160 4.397 4.320 0.395 0.000 0.218 212 A C 2.137 179.720 177.584 -0.002 0.000 1.163 212 A CA 1.246 53.293 52.037 0.016 0.000 0.652 212 A CB -0.175 18.843 19.000 0.030 0.000 0.808 212 A HN 0.660 nan 8.150 nan 0.000 0.449 213 R N 0.001 120.385 120.500 -0.193 0.000 2.073 213 R HA -0.177 4.400 4.340 0.395 0.000 0.234 213 R C 1.934 177.982 176.300 -0.419 0.000 1.134 213 R CA 1.882 57.590 56.100 -0.654 0.000 0.952 213 R CB -0.247 29.571 30.300 -0.804 0.000 0.850 213 R HN 0.524 nan 8.270 nan 0.000 0.433 214 E N 0.098 120.160 120.200 -0.230 0.000 2.070 214 E HA -0.212 4.375 4.350 0.395 0.000 0.197 214 E C 2.040 178.600 176.600 -0.066 0.000 1.004 214 E CA 1.676 57.997 56.400 -0.131 0.000 0.805 214 E CB -0.120 29.531 29.700 -0.080 0.000 0.744 214 E HN 0.269 nan 8.360 nan 0.000 0.451 215 R N 0.189 120.672 120.500 -0.029 0.000 2.280 215 R HA 0.005 4.583 4.340 0.395 0.000 0.207 215 R C 0.277 176.631 176.300 0.089 0.000 1.043 215 R CA 0.544 56.660 56.100 0.027 0.000 1.006 215 R CB -0.241 30.080 30.300 0.035 0.000 0.885 215 R HN 0.130 nan 8.270 nan 0.000 0.467 216 N N -0.151 118.620 118.700 0.118 0.000 2.727 216 N HA -0.158 4.819 4.740 0.395 0.000 0.249 216 N C -1.523 174.256 175.510 0.448 0.000 1.048 216 N CA 0.454 53.717 53.050 0.356 0.000 0.714 216 N CB -0.826 37.843 38.487 0.302 0.000 0.959 216 N HN -0.053 nan 8.380 nan 0.000 0.544 217 V N 0.548 120.658 119.914 0.327 0.000 2.247 217 V HA 0.715 5.072 4.120 0.395 0.000 0.262 217 V C 1.257 177.370 176.094 0.032 0.000 1.096 217 V CA 0.224 62.598 62.300 0.124 0.000 0.895 217 V CB 0.681 32.546 31.823 0.071 0.000 1.141 217 V HN 0.465 nan 8.190 nan 0.000 0.478 218 G N 2.448 110.987 108.800 -0.436 0.000 2.818 218 G HA2 0.698 4.895 3.960 0.395 0.000 0.286 218 G HA3 0.698 4.895 3.960 0.395 0.000 0.286 218 G C -2.124 172.110 174.900 -1.109 0.000 1.364 218 G CA -0.683 43.978 45.100 -0.732 0.000 0.938 218 G HN 0.382 nan 8.290 nan 0.000 0.490 219 W N -0.540 120.341 121.300 -0.699 0.000 2.736 219 W HA 0.639 5.536 4.660 0.396 0.000 0.335 219 W C 0.338 176.736 176.519 -0.203 0.000 1.059 219 W CA -1.155 55.965 57.345 -0.375 0.000 1.226 219 W CB 1.609 31.014 29.460 -0.092 0.000 1.416 219 W HN 0.359 nan 8.180 nan 0.000 0.505 220 R N 2.956 123.550 120.500 0.157 0.000 2.429 220 R HA 0.258 4.835 4.340 0.395 0.000 0.302 220 R C 0.393 176.683 176.300 -0.016 0.000 1.268 220 R CA 0.107 56.192 56.100 -0.025 0.000 1.090 220 R CB -0.189 30.033 30.300 -0.130 0.000 1.102 220 R HN 0.704 nan 8.270 nan 0.000 0.522 221 L N 1.936 123.185 121.223 0.044 0.000 2.616 221 L HA 0.235 4.812 4.340 0.395 0.000 0.229 221 L C -0.160 176.874 176.870 0.273 0.000 1.110 221 L CA 0.206 55.181 54.840 0.225 0.000 0.884 221 L CB 0.298 42.468 42.059 0.184 0.000 1.115 221 L HN 0.440 nan 8.230 nan 0.000 0.481 222 D N -0.246 120.140 120.400 -0.022 0.000 2.408 222 D HA 0.455 5.332 4.640 0.395 0.000 0.243 222 D C -1.237 174.952 176.300 -0.186 0.000 1.075 222 D CA -0.183 53.863 54.000 0.076 0.000 0.832 222 D CB 2.025 42.874 40.800 0.081 0.000 1.162 222 D HN -0.153 nan 8.370 nan 0.000 0.515 223 Y N 0.337 120.690 120.300 0.087 0.000 2.545 223 Y HA 0.446 5.232 4.550 0.394 0.000 0.348 223 Y C -0.487 175.376 175.900 -0.063 0.000 1.002 223 Y CA -1.103 56.942 58.100 -0.091 0.000 1.039 223 Y CB 1.596 39.812 38.460 -0.407 0.000 1.271 223 Y HN 0.231 nan 8.280 nan 0.000 0.467 224 F N 2.495 122.525 119.950 0.134 0.000 2.411 224 F HA 0.527 5.287 4.527 0.388 0.000 0.352 224 F C -0.857 174.960 175.800 0.030 0.000 1.123 224 F CA -0.610 57.506 58.000 0.193 0.000 1.044 224 F CB 0.657 39.752 39.000 0.157 0.000 1.135 224 F HN 0.265 nan 8.300 nan 0.000 0.461 225 F N 3.082 123.300 119.950 0.447 0.000 2.492 225 F HA 0.717 5.480 4.527 0.394 0.000 0.327 225 F C -0.132 175.889 175.800 0.368 0.000 1.079 225 F CA -1.022 57.166 58.000 0.313 0.000 0.967 225 F CB 1.857 41.011 39.000 0.258 0.000 1.169 225 F HN 0.190 nan 8.300 nan 0.000 0.472 226 V N 0.174 120.384 119.914 0.493 0.000 2.962 226 V HA 0.539 4.896 4.120 0.395 0.000 0.313 226 V C -0.740 175.601 176.094 0.411 0.000 1.099 226 V CA -1.259 61.309 62.300 0.446 0.000 0.971 226 V CB 1.747 33.827 31.823 0.427 0.000 1.028 226 V HN 0.796 nan 8.190 nan 0.000 0.430 227 N N 1.708 120.630 118.700 0.370 0.000 2.492 227 N HA 0.050 5.027 4.740 0.395 0.000 0.260 227 N C 0.632 176.177 175.510 0.058 0.000 1.215 227 N CA -0.107 52.987 53.050 0.072 0.000 0.923 227 N CB 1.116 39.621 38.487 0.030 0.000 1.092 227 N HN 0.829 nan 8.380 nan 0.000 0.448 228 E N 1.930 122.073 120.200 -0.094 0.000 2.086 228 E HA -0.246 4.341 4.350 0.395 0.000 0.200 228 E C 1.126 177.738 176.600 0.021 0.000 1.012 228 E CA 1.815 58.187 56.400 -0.046 0.000 0.812 228 E CB -0.135 29.500 29.700 -0.109 0.000 0.743 228 E HN 0.694 nan 8.360 nan 0.000 0.453 229 E N -0.426 119.794 120.200 0.034 0.000 2.273 229 E HA -0.161 4.426 4.350 0.395 0.000 0.198 229 E C 1.451 178.152 176.600 0.168 0.000 1.002 229 E CA 0.735 57.183 56.400 0.080 0.000 0.828 229 E CB -0.224 29.525 29.700 0.082 0.000 0.747 229 E HN 0.200 nan 8.360 nan 0.000 0.491 230 F N 0.537 120.510 119.950 0.038 0.000 2.704 230 F HA 0.191 4.954 4.527 0.394 0.000 0.304 230 F C 1.565 177.400 175.800 0.059 0.000 1.094 230 F CA -0.044 57.998 58.000 0.070 0.000 1.275 230 F CB 0.351 39.418 39.000 0.112 0.000 1.073 230 F HN -0.152 nan 8.300 nan 0.000 0.586 231 K N -0.404 120.037 120.400 0.067 0.000 2.360 231 K HA 0.013 4.570 4.320 0.395 0.000 0.201 231 K C 1.979 178.538 176.600 -0.069 0.000 1.046 231 K CA 1.475 57.769 56.287 0.012 0.000 0.945 231 K CB -0.907 31.602 32.500 0.017 0.000 0.750 231 K HN 0.213 nan 8.250 nan 0.000 0.464 232 G N 1.367 110.104 108.800 -0.105 0.000 2.534 232 G HA2 -0.139 4.059 3.960 0.395 0.000 0.217 232 G HA3 -0.139 4.059 3.960 0.395 0.000 0.217 232 G C 1.154 175.963 174.900 -0.151 0.000 1.128 232 G CA 0.066 45.105 45.100 -0.101 0.000 0.784 232 G HN 0.165 nan 8.290 nan 0.000 0.542 233 K N 0.368 120.571 120.400 -0.327 0.000 2.426 233 K HA 0.144 4.701 4.320 0.395 0.000 0.193 233 K C 0.474 176.951 176.600 -0.205 0.000 1.028 233 K CA -0.076 55.992 56.287 -0.365 0.000 1.047 233 K CB 0.470 32.514 32.500 -0.760 0.000 0.821 233 K HN 0.190 nan 8.250 nan 0.000 0.513 234 V N 3.401 123.259 119.914 -0.094 0.000 2.427 234 V HA 0.063 4.421 4.120 0.395 0.000 0.268 234 V C 1.179 177.386 176.094 0.188 0.000 1.046 234 V CA 0.057 62.406 62.300 0.082 0.000 0.970 234 V CB 1.021 32.959 31.823 0.191 0.000 1.001 234 V HN 0.076 nan 8.190 nan 0.000 0.476 235 K N 3.909 124.346 120.400 0.062 0.000 2.276 235 K HA 0.311 4.869 4.320 0.395 0.000 0.198 235 K C 0.662 177.010 176.600 -0.420 0.000 1.052 235 K CA 0.469 56.723 56.287 -0.054 0.000 0.984 235 K CB 0.543 32.995 32.500 -0.081 0.000 0.836 235 K HN 0.444 nan 8.250 nan 0.000 0.490 236 R N 0.043 120.330 120.500 -0.354 0.000 2.626 236 R HA 0.307 4.884 4.340 0.395 0.000 0.274 236 R C -1.246 175.049 176.300 -0.008 0.000 1.031 236 R CA -0.300 55.516 56.100 -0.473 0.000 0.898 236 R CB 2.334 32.484 30.300 -0.249 0.000 1.222 236 R HN -0.104 nan 8.270 nan 0.000 0.455 237 S N 3.045 118.797 115.700 0.087 0.000 2.720 237 S HA 0.638 5.345 4.470 0.395 0.000 0.278 237 S C -1.708 173.266 174.600 0.623 0.000 1.172 237 S CA -0.721 57.730 58.200 0.418 0.000 1.019 237 S CB 0.552 64.041 63.200 0.482 0.000 1.049 237 S HN 0.561 nan 8.310 nan 0.000 0.483 238 W N 4.325 125.778 121.300 0.255 0.000 3.047 238 W HA 0.808 5.704 4.660 0.394 0.000 0.341 238 W C -2.038 174.631 176.519 0.250 0.000 1.225 238 W CA -1.221 56.320 57.345 0.327 0.000 1.150 238 W CB 0.595 30.143 29.460 0.147 0.000 1.470 238 W HN 0.419 nan 8.180 nan 0.000 0.578 239 I N 2.627 123.373 120.570 0.293 0.000 2.377 239 I HA 0.202 4.609 4.170 0.395 0.000 0.293 239 I C -0.473 175.733 176.117 0.147 0.000 0.987 239 I CA -1.108 60.214 61.300 0.037 0.000 1.185 239 I CB 1.429 39.400 38.000 -0.049 0.000 1.341 239 I HN 0.289 nan 8.210 nan 0.000 0.455 240 L N 6.044 127.279 121.223 0.021 0.000 2.466 240 L HA 0.115 4.692 4.340 0.395 0.000 0.248 240 L C 1.472 178.369 176.870 0.046 0.000 1.240 240 L CA 0.373 55.267 54.840 0.091 0.000 1.180 240 L CB -0.086 41.988 42.059 0.026 0.000 1.413 240 L HN 0.683 nan 8.230 nan 0.000 0.406 241 S N -2.006 113.764 115.700 0.116 0.000 2.461 241 S HA -0.056 4.652 4.470 0.395 0.000 0.228 241 S C 1.089 175.699 174.600 0.016 0.000 1.005 241 S CA 0.351 58.627 58.200 0.126 0.000 0.942 241 S CB -0.036 63.278 63.200 0.190 0.000 0.776 241 S HN 0.490 nan 8.310 nan 0.000 0.514 242 D N 1.523 121.934 120.400 0.019 0.000 2.349 242 D HA 0.150 5.027 4.640 0.395 0.000 0.224 242 D C -0.188 176.095 176.300 -0.029 0.000 1.029 242 D CA 0.186 54.181 54.000 -0.010 0.000 0.879 242 D CB 0.193 41.010 40.800 0.029 0.000 0.906 242 D HN 0.257 nan 8.370 nan 0.000 0.528 243 V N 2.851 122.712 119.914 -0.088 0.000 2.368 243 V HA 0.145 4.502 4.120 0.395 0.000 0.266 243 V C 0.562 176.557 176.094 -0.165 0.000 1.045 243 V CA -0.292 61.883 62.300 -0.208 0.000 0.899 243 V CB 0.983 32.479 31.823 -0.545 0.000 1.006 243 V HN -0.036 nan 8.190 nan 0.000 0.470 244 M N 2.605 122.182 119.600 -0.038 0.000 2.705 244 M HA 0.692 5.410 4.480 0.395 0.000 0.272 244 M C 1.391 177.815 176.300 0.206 0.000 1.172 244 M CA 0.143 55.475 55.300 0.053 0.000 0.901 244 M CB 0.653 33.269 32.600 0.026 0.000 1.516 244 M HN 0.749 nan 8.290 nan 0.000 0.530 245 G N -0.164 108.763 108.800 0.211 0.000 2.352 245 G HA2 -0.169 4.028 3.960 0.395 0.000 0.204 245 G HA3 -0.169 4.028 3.960 0.395 0.000 0.204 245 G C 0.190 175.224 174.900 0.223 0.000 1.004 245 G CA 0.328 45.563 45.100 0.225 0.000 0.648 245 G HN 0.892 nan 8.290 nan 0.000 0.491 246 S N -0.034 115.850 115.700 0.307 0.000 2.667 246 S HA 0.528 5.235 4.470 0.395 0.000 0.292 246 S C 0.887 175.611 174.600 0.205 0.000 1.126 246 S CA 0.744 59.105 58.200 0.267 0.000 0.881 246 S CB 1.593 64.895 63.200 0.171 0.000 1.132 246 S HN 0.430 nan 8.310 nan 0.000 0.492 247 D N 0.345 120.744 120.400 -0.001 0.000 2.310 247 D HA -0.048 4.829 4.640 0.395 0.000 0.212 247 D C 0.303 176.574 176.300 -0.050 0.000 0.965 247 D CA 1.133 54.910 54.000 -0.373 0.000 0.879 247 D CB -0.482 39.901 40.800 -0.694 0.000 0.921 247 D HN 0.565 nan 8.370 nan 0.000 0.510 248 H N -0.301 118.956 119.070 0.312 0.000 2.499 248 H HA 0.393 5.187 4.556 0.397 0.000 0.340 248 H C 0.340 175.958 175.328 0.483 0.000 1.148 248 H CA -0.925 55.369 56.048 0.410 0.000 1.215 248 H CB 1.859 31.846 29.762 0.375 0.000 1.529 248 H HN 0.207 nan 8.280 nan 0.000 0.510 249 C N 1.645 121.228 119.300 0.473 0.000 2.325 249 C HA 0.606 5.303 4.460 0.395 0.000 0.370 249 C C -2.444 172.439 174.990 -0.178 0.000 1.217 249 C CA -2.280 56.802 59.018 0.107 0.000 2.254 249 C CB 1.472 29.325 27.740 0.189 0.000 2.282 249 C HN 0.484 nan 8.230 nan 0.000 0.564 250 P HA 0.519 nan 4.420 nan 0.000 0.276 250 P C -0.658 176.518 177.300 -0.208 0.000 1.252 250 P CA -0.271 62.530 63.100 -0.498 0.000 0.802 250 P CB 0.391 31.666 31.700 -0.709 0.000 1.035 251 I N -2.463 118.046 120.570 -0.101 0.000 2.646 251 I HA 0.873 5.280 4.170 0.395 0.000 0.299 251 I C -0.186 175.845 176.117 -0.142 0.000 1.036 251 I CA -1.016 60.212 61.300 -0.120 0.000 1.074 251 I CB 2.447 40.442 38.000 -0.007 0.000 1.258 251 I HN 0.276 nan 8.210 nan 0.000 0.430 252 G N 4.424 112.773 108.800 -0.753 0.000 2.448 252 G HA2 0.709 4.906 3.960 0.395 0.000 0.324 252 G HA3 0.709 4.906 3.960 0.395 0.000 0.324 252 G C -1.800 172.391 174.900 -1.183 0.000 1.203 252 G CA -0.663 43.633 45.100 -1.340 0.000 0.954 252 G HN 0.590 nan 8.290 nan 0.000 0.480 253 L N 0.280 120.971 121.223 -0.888 0.000 2.401 253 L HA 0.632 5.209 4.340 0.395 0.000 0.266 253 L C -0.580 176.238 176.870 -0.087 0.000 0.991 253 L CA -0.546 53.943 54.840 -0.586 0.000 0.818 253 L CB 2.311 43.589 42.059 -1.302 0.000 1.321 253 L HN 0.581 nan 8.230 nan 0.000 0.413 254 E N 5.238 125.513 120.200 0.124 0.000 2.199 254 E HA 0.539 5.126 4.350 0.395 0.000 0.265 254 E C -1.208 175.403 176.600 0.018 0.000 0.882 254 E CA -0.606 55.852 56.400 0.096 0.000 0.759 254 E CB 2.429 32.194 29.700 0.107 0.000 1.148 254 E HN 0.603 nan 8.360 nan 0.000 0.412 255 I N -0.368 120.209 120.570 0.012 0.000 2.569 255 I HA 0.514 4.921 4.170 0.395 0.000 0.296 255 I C -0.410 175.716 176.117 0.015 0.000 1.028 255 I CA -0.773 60.528 61.300 0.001 0.000 1.082 255 I CB 2.048 40.060 38.000 0.020 0.000 1.264 255 I HN 0.403 nan 8.210 nan 0.000 0.429 256 E N 5.989 126.177 120.200 -0.019 0.000 2.134 256 E HA 0.480 5.067 4.350 0.395 0.000 0.278 256 E C -2.082 174.521 176.600 0.005 0.000 0.959 256 E CA -0.642 55.756 56.400 -0.003 0.000 0.783 256 E CB 1.915 31.603 29.700 -0.019 0.000 1.095 256 E HN 0.648 nan 8.360 nan 0.000 0.399 257 L N 5.041 126.298 121.223 0.057 0.000 2.401 257 L HA 0.478 5.055 4.340 0.395 0.000 0.266 257 L C -1.020 175.906 176.870 0.093 0.000 0.991 257 L CA -0.726 54.177 54.840 0.105 0.000 0.818 257 L CB 1.844 44.023 42.059 0.200 0.000 1.321 257 L HN 0.626 nan 8.230 nan 0.000 0.413 258 L N 0.000 121.283 121.223 0.100 0.000 2.949 258 L HA 0.000 4.577 4.340 0.395 0.000 0.249 258 L CA 0.000 54.895 54.840 0.092 0.000 0.813 258 L CB 0.000 42.096 42.059 0.062 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502