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 1rt2_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKK KDSTKWRKLV DFRELNKRTQ DFWEXXXXXP HPAGLKKKKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVIYQYMD DLYVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRXXXX XXXXXXXXXX XXXXXXYELH PDKWTVQPIV LPEKDSWTVN DATA SEQUENCE DIQKLVGKLN WASQIYPGIK VRQLCKLLRG TKALTEVIPL TEEAELELAE DATA SEQUENCE NREILKEPVH GVYYDPSKDL IAEIQKQGQG QWTYQIYQEP FKNLKTGKYA DATA SEQUENCE RMRGAHTNDV KQLTEAVQKI TTESIVIWGK TPKFKLPIQK ETWETWWTEY DATA SEQUENCE WQATWIPEWE FVNTPPLVKL WYQLEKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.621 176.600 0.035 0.000 1.382 6 E CA 0.000 56.419 56.400 0.031 0.000 0.976 6 E CB 0.000 29.716 29.700 0.027 0.000 0.812 7 T N -2.440 112.134 114.554 0.034 0.000 2.900 7 T HA 0.474 4.826 4.350 0.003 0.000 0.303 7 T C -0.398 174.319 174.700 0.029 0.000 1.142 7 T CA -0.737 61.383 62.100 0.034 0.000 1.007 7 T CB 1.792 70.684 68.868 0.041 0.000 1.156 7 T HN 0.236 nan 8.240 nan 0.000 0.490 8 V N 3.646 123.572 119.914 0.021 0.000 2.637 8 V HA 0.401 4.523 4.120 0.003 0.000 0.296 8 V C -2.029 174.085 176.094 0.032 0.000 1.046 8 V CA -1.812 60.501 62.300 0.022 0.000 1.066 8 V CB 0.596 32.424 31.823 0.008 0.000 0.968 8 V HN 0.838 nan 8.190 nan 0.000 0.483 9 P HA 0.213 nan 4.420 nan 0.000 0.276 9 P C -1.008 176.321 177.300 0.047 0.000 1.243 9 P CA 0.023 63.151 63.100 0.047 0.000 0.768 9 P CB 1.175 32.903 31.700 0.047 0.000 0.856 10 V N 5.197 125.120 119.914 0.016 0.000 2.495 10 V HA 0.348 4.469 4.120 0.003 0.000 0.298 10 V C 0.481 176.562 176.094 -0.021 0.000 1.031 10 V CA -0.426 61.844 62.300 -0.050 0.000 0.871 10 V CB 1.782 33.501 31.823 -0.174 0.000 0.988 10 V HN 0.501 nan 8.190 nan 0.000 0.432 11 K N 3.810 124.234 120.400 0.039 0.000 2.306 11 K HA 0.711 5.033 4.320 0.003 0.000 0.236 11 K C -0.943 175.791 176.600 0.223 0.000 1.013 11 K CA -0.895 55.514 56.287 0.204 0.000 0.857 11 K CB 2.160 34.714 32.500 0.090 0.000 1.214 11 K HN 0.388 nan 8.250 nan 0.000 0.449 12 L N 1.342 122.694 121.223 0.215 0.000 2.468 12 L HA 0.284 4.626 4.340 0.003 0.000 0.254 12 L C 0.452 177.305 176.870 -0.028 0.000 1.171 12 L CA -0.534 54.349 54.840 0.072 0.000 0.809 12 L CB 0.454 42.435 42.059 -0.130 0.000 1.155 12 L HN 0.407 nan 8.230 nan 0.000 0.473 13 K N 0.805 121.164 120.400 -0.069 0.000 2.276 13 K HA 0.183 4.505 4.320 0.003 0.000 0.259 13 K C -2.265 174.297 176.600 -0.063 0.000 1.001 13 K CA -1.453 54.779 56.287 -0.091 0.000 0.927 13 K CB 0.045 32.488 32.500 -0.094 0.000 0.969 13 K HN 0.251 nan 8.250 nan 0.000 0.490 14 P HA -0.047 nan 4.420 nan 0.000 0.263 14 P C 0.182 177.465 177.300 -0.028 0.000 1.195 14 P CA 0.868 63.946 63.100 -0.035 0.000 0.762 14 P CB 0.392 32.072 31.700 -0.033 0.000 0.799 15 G N 2.271 111.059 108.800 -0.020 0.000 2.147 15 G HA2 -0.206 3.756 3.960 0.003 0.000 0.244 15 G HA3 -0.206 3.756 3.960 0.003 0.000 0.244 15 G C -0.026 174.862 174.900 -0.020 0.000 1.005 15 G CA -0.422 44.670 45.100 -0.014 0.000 0.713 15 G HN 0.396 nan 8.290 nan 0.000 0.515 16 M N 0.046 119.623 119.600 -0.039 0.000 2.528 16 M HA 0.545 5.026 4.480 0.003 0.000 0.321 16 M C -0.361 175.886 176.300 -0.089 0.000 1.153 16 M CA -0.870 54.396 55.300 -0.057 0.000 0.951 16 M CB 1.723 34.278 32.600 -0.074 0.000 1.705 16 M HN 0.150 nan 8.290 nan 0.000 0.451 17 D N 0.536 120.892 120.400 -0.074 0.000 2.440 17 D HA 0.659 5.301 4.640 0.003 0.000 0.258 17 D C 0.060 176.236 176.300 -0.207 0.000 1.092 17 D CA 0.018 53.975 54.000 -0.071 0.000 1.016 17 D CB 1.559 42.400 40.800 0.068 0.000 1.141 17 D HN 0.709 nan 8.370 nan 0.000 0.552 18 G N 0.097 108.690 108.800 -0.345 0.000 2.634 18 G HA2 0.372 4.334 3.960 0.003 0.000 0.255 18 G HA3 0.372 4.334 3.960 0.003 0.000 0.255 18 G C -2.236 172.639 174.900 -0.041 0.000 1.205 18 G CA -0.948 43.794 45.100 -0.597 0.000 0.884 18 G HN 0.450 nan 8.290 nan 0.000 0.549 19 P HA 0.209 nan 4.420 nan 0.000 0.271 19 P C -0.898 176.521 177.300 0.199 0.000 1.220 19 P CA 0.060 63.222 63.100 0.104 0.000 0.768 19 P CB 0.985 32.746 31.700 0.101 0.000 0.848 20 K N 2.196 122.687 120.400 0.152 0.000 3.084 20 K HA 0.293 4.615 4.320 0.003 0.000 0.172 20 K C -0.396 176.255 176.600 0.085 0.000 1.078 20 K CA -0.507 55.851 56.287 0.117 0.000 0.875 20 K CB 0.971 33.523 32.500 0.087 0.000 1.064 20 K HN 0.218 nan 8.250 nan 0.000 0.597 21 V N 1.398 121.357 119.914 0.075 0.000 2.785 21 V HA 0.217 4.339 4.120 0.003 0.000 0.300 21 V C 0.426 176.525 176.094 0.009 0.000 1.062 21 V CA -0.855 61.488 62.300 0.072 0.000 1.029 21 V CB 0.948 32.815 31.823 0.074 0.000 1.024 21 V HN 0.473 nan 8.190 nan 0.000 0.477 22 K N 1.999 122.433 120.400 0.057 0.000 2.098 22 K HA 0.550 4.872 4.320 0.003 0.000 0.257 22 K C -0.416 176.067 176.600 -0.194 0.000 0.999 22 K CA -0.678 55.620 56.287 0.019 0.000 0.924 22 K CB 0.921 33.513 32.500 0.152 0.000 1.028 22 K HN 0.548 nan 8.250 nan 0.000 0.466 23 Q N 2.437 122.112 119.800 -0.208 0.000 2.331 23 Q HA 0.231 4.573 4.340 0.003 0.000 0.257 23 Q C -1.574 174.336 176.000 -0.151 0.000 0.957 23 Q CA -0.488 55.065 55.803 -0.418 0.000 0.923 23 Q CB 0.423 28.994 28.738 -0.277 0.000 1.212 23 Q HN 0.620 nan 8.270 nan 0.000 0.443 24 W N 3.615 124.968 121.300 0.088 0.000 2.079 24 W HA 0.452 5.114 4.660 0.003 0.000 0.354 24 W C -1.897 174.644 176.519 0.036 0.000 1.302 24 W CA -2.245 55.149 57.345 0.082 0.000 1.281 24 W CB -0.600 28.942 29.460 0.136 0.000 1.165 24 W HN 0.513 nan 8.180 nan 0.000 0.603 25 P HA 0.019 nan 4.420 nan 0.000 0.264 25 P C -0.522 176.830 177.300 0.087 0.000 1.183 25 P CA 0.339 63.501 63.100 0.103 0.000 0.763 25 P CB 0.409 32.149 31.700 0.067 0.000 0.807 26 L N 2.095 123.334 121.223 0.026 0.000 2.334 26 L HA 0.362 4.704 4.340 0.003 0.000 0.273 26 L C 0.669 177.521 176.870 -0.030 0.000 1.013 26 L CA -0.664 54.174 54.840 -0.003 0.000 0.816 26 L CB 1.770 43.803 42.059 -0.045 0.000 1.278 26 L HN 0.253 nan 8.230 nan 0.000 0.431 27 T N 0.985 115.511 114.554 -0.048 0.000 2.930 27 T HA -0.033 4.319 4.350 0.003 0.000 0.306 27 T C 1.128 175.764 174.700 -0.105 0.000 1.045 27 T CA 0.009 62.075 62.100 -0.057 0.000 1.134 27 T CB 1.080 69.916 68.868 -0.054 0.000 0.961 27 T HN 0.684 nan 8.240 nan 0.000 0.545 28 E N 1.983 122.136 120.200 -0.080 0.000 2.086 28 E HA -0.264 4.088 4.350 0.003 0.000 0.200 28 E C 2.068 178.573 176.600 -0.158 0.000 1.012 28 E CA 2.019 58.363 56.400 -0.093 0.000 0.812 28 E CB 0.034 29.700 29.700 -0.056 0.000 0.743 28 E HN 0.878 nan 8.360 nan 0.000 0.453 29 E N 0.567 120.657 120.200 -0.184 0.000 2.118 29 E HA -0.253 4.099 4.350 0.003 0.000 0.195 29 E C 1.893 178.134 176.600 -0.599 0.000 0.992 29 E CA 1.460 57.680 56.400 -0.300 0.000 0.804 29 E CB -0.223 29.351 29.700 -0.211 0.000 0.741 29 E HN 0.193 nan 8.360 nan 0.000 0.458 30 K N 0.398 120.450 120.400 -0.580 0.000 2.155 30 K HA -0.000 4.322 4.320 0.003 0.000 0.203 30 K C 2.263 178.639 176.600 -0.373 0.000 1.052 30 K CA 1.222 57.129 56.287 -0.633 0.000 0.948 30 K CB -0.065 32.193 32.500 -0.403 0.000 0.728 30 K HN 0.242 nan 8.250 nan 0.000 0.448 31 I N 1.431 121.855 120.570 -0.244 0.000 2.163 31 I HA -0.263 3.908 4.170 0.003 0.000 0.240 31 I C 2.275 178.304 176.117 -0.146 0.000 1.081 31 I CA 1.251 62.459 61.300 -0.154 0.000 1.353 31 I CB -0.267 37.671 38.000 -0.103 0.000 1.054 31 I HN 0.100 nan 8.210 nan 0.000 0.407 32 K N 0.990 121.296 120.400 -0.157 0.000 2.052 32 K HA -0.284 4.038 4.320 0.003 0.000 0.215 32 K C 2.235 178.759 176.600 -0.126 0.000 1.053 32 K CA 2.054 58.269 56.287 -0.121 0.000 0.934 32 K CB -0.402 32.025 32.500 -0.121 0.000 0.717 32 K HN 0.366 nan 8.250 nan 0.000 0.450 33 A N 1.322 124.008 122.820 -0.223 0.000 1.865 33 A HA -0.182 4.139 4.320 0.003 0.000 0.217 33 A C 2.169 179.693 177.584 -0.099 0.000 1.191 33 A CA 1.520 53.442 52.037 -0.192 0.000 0.623 33 A CB -0.790 17.931 19.000 -0.466 0.000 0.826 33 A HN 0.226 nan 8.150 nan 0.000 0.444 34 L N -0.377 120.772 121.223 -0.123 0.000 2.127 34 L HA -0.184 4.158 4.340 0.003 0.000 0.211 34 L C 2.522 179.372 176.870 -0.033 0.000 1.089 34 L CA 1.053 55.852 54.840 -0.068 0.000 0.757 34 L CB -0.568 41.444 42.059 -0.077 0.000 0.899 34 L HN 0.282 nan 8.230 nan 0.000 0.434 35 V N -0.239 119.660 119.914 -0.025 0.000 2.261 35 V HA -0.307 3.815 4.120 0.003 0.000 0.246 35 V C 2.423 178.517 176.094 0.000 0.000 1.047 35 V CA 2.043 64.351 62.300 0.013 0.000 1.015 35 V CB -0.499 31.329 31.823 0.008 0.000 0.642 35 V HN 0.445 nan 8.190 nan 0.000 0.446 36 E N 0.037 120.230 120.200 -0.011 0.000 2.097 36 E HA -0.249 4.103 4.350 0.003 0.000 0.196 36 E C 2.099 178.697 176.600 -0.003 0.000 1.000 36 E CA 1.928 58.327 56.400 -0.002 0.000 0.804 36 E CB -0.212 29.491 29.700 0.005 0.000 0.740 36 E HN 0.600 nan 8.360 nan 0.000 0.454 37 I N -0.118 120.448 120.570 -0.008 0.000 2.315 37 I HA -0.286 3.886 4.170 0.003 0.000 0.248 37 I C 2.211 178.295 176.117 -0.055 0.000 1.117 37 I CA 0.570 61.863 61.300 -0.011 0.000 1.404 37 I CB -0.137 37.862 38.000 -0.002 0.000 1.071 37 I HN 0.353 nan 8.210 nan 0.000 0.419 38 C N 0.501 119.746 119.300 -0.091 0.000 2.446 38 C HA -0.097 4.365 4.460 0.003 0.000 0.279 38 C C 3.073 177.961 174.990 -0.171 0.000 1.366 38 C CA 1.407 60.295 59.018 -0.216 0.000 1.763 38 C CB -1.176 26.364 27.740 -0.333 0.000 1.929 38 C HN 0.616 nan 8.230 nan 0.000 0.509 39 T N -0.704 113.819 114.554 -0.052 0.000 2.777 39 T HA -0.218 4.134 4.350 0.003 0.000 0.266 39 T C 1.620 176.306 174.700 -0.024 0.000 1.040 39 T CA 1.696 63.792 62.100 -0.007 0.000 1.141 39 T CB -0.429 68.448 68.868 0.014 0.000 0.868 39 T HN 0.643 nan 8.240 nan 0.000 0.444 40 E N 0.688 120.871 120.200 -0.028 0.000 2.110 40 E HA -0.087 4.264 4.350 0.003 0.000 0.193 40 E C 2.239 178.817 176.600 -0.038 0.000 0.988 40 E CA 1.176 57.561 56.400 -0.025 0.000 0.804 40 E CB -0.248 29.444 29.700 -0.012 0.000 0.745 40 E HN 0.613 nan 8.360 nan 0.000 0.458 41 M N -0.100 119.465 119.600 -0.059 0.000 2.254 41 M HA -0.106 4.376 4.480 0.003 0.000 0.265 41 M C 2.257 178.512 176.300 -0.075 0.000 1.066 41 M CA 1.113 56.374 55.300 -0.066 0.000 1.123 41 M CB -0.118 32.417 32.600 -0.107 0.000 1.388 41 M HN 0.073 nan 8.290 nan 0.000 0.425 42 E N 0.868 121.019 120.200 -0.082 0.000 2.047 42 E HA -0.191 4.161 4.350 0.003 0.000 0.191 42 E C 1.898 178.491 176.600 -0.013 0.000 0.987 42 E CA 1.072 57.454 56.400 -0.029 0.000 0.799 42 E CB 0.273 29.998 29.700 0.041 0.000 0.752 42 E HN 0.215 nan 8.360 nan 0.000 0.449 43 K N 0.915 121.305 120.400 -0.017 0.000 2.032 43 K HA -0.164 4.158 4.320 0.003 0.000 0.209 43 K C 1.795 178.378 176.600 -0.029 0.000 1.048 43 K CA 1.417 57.694 56.287 -0.018 0.000 0.927 43 K CB -0.455 32.034 32.500 -0.018 0.000 0.712 43 K HN 0.327 nan 8.250 nan 0.000 0.441 44 E N -0.021 120.154 120.200 -0.041 0.000 2.515 44 E HA -0.003 4.349 4.350 0.003 0.000 0.201 44 E C 0.725 177.295 176.600 -0.048 0.000 1.071 44 E CA 0.374 56.738 56.400 -0.060 0.000 0.880 44 E CB -0.212 29.436 29.700 -0.085 0.000 0.828 44 E HN 0.504 nan 8.360 nan 0.000 0.540 45 G N 1.656 110.439 108.800 -0.028 0.000 2.168 45 G HA2 -0.389 3.573 3.960 0.003 0.000 0.263 45 G HA3 -0.389 3.573 3.960 0.003 0.000 0.263 45 G C 0.924 175.828 174.900 0.006 0.000 0.977 45 G CA 1.008 46.101 45.100 -0.011 0.000 0.659 45 G HN 0.276 nan 8.290 nan 0.000 0.533 46 K N -0.244 120.157 120.400 0.002 0.000 2.031 46 K HA 0.257 4.579 4.320 0.003 0.000 0.205 46 K C 1.612 178.209 176.600 -0.004 0.000 1.049 46 K CA 1.517 57.830 56.287 0.043 0.000 0.939 46 K CB 0.000 32.545 32.500 0.076 0.000 0.717 46 K HN 0.802 nan 8.250 nan 0.000 0.438 47 I N -3.205 117.303 120.570 -0.103 0.000 2.846 47 I HA 0.461 4.633 4.170 0.003 0.000 0.307 47 I C -0.934 175.177 176.117 -0.011 0.000 1.053 47 I CA -0.884 60.322 61.300 -0.156 0.000 1.050 47 I CB 2.498 40.268 38.000 -0.384 0.000 1.239 47 I HN -0.289 nan 8.210 nan 0.000 0.439 48 S N 2.500 118.234 115.700 0.057 0.000 2.557 48 S HA 0.389 4.861 4.470 0.003 0.000 0.291 48 S C -0.665 173.977 174.600 0.071 0.000 1.116 48 S CA -0.821 57.428 58.200 0.081 0.000 0.992 48 S CB 1.743 64.954 63.200 0.019 0.000 1.028 48 S HN 0.527 nan 8.310 nan 0.000 0.484 49 K N 2.546 122.944 120.400 -0.004 0.000 2.489 49 K HA 0.192 4.513 4.320 0.003 0.000 0.278 49 K C 0.025 176.501 176.600 -0.206 0.000 1.000 49 K CA 0.440 56.547 56.287 -0.299 0.000 1.012 49 K CB 0.015 32.312 32.500 -0.338 0.000 0.903 49 K HN 0.605 nan 8.250 nan 0.000 0.485 50 I N -1.368 119.052 120.570 -0.250 0.000 2.892 50 I HA 0.582 4.753 4.170 0.003 0.000 0.306 50 I C 0.366 176.382 176.117 -0.168 0.000 1.078 50 I CA -1.112 60.088 61.300 -0.167 0.000 1.032 50 I CB 1.978 39.896 38.000 -0.136 0.000 1.229 50 I HN 0.533 nan 8.210 nan 0.000 0.435 51 G N 1.642 110.368 108.800 -0.123 0.000 2.509 51 G HA2 0.481 4.443 3.960 0.003 0.000 0.269 51 G HA3 0.481 4.443 3.960 0.003 0.000 0.269 51 G C -1.735 173.101 174.900 -0.106 0.000 1.416 51 G CA -0.837 44.196 45.100 -0.112 0.000 1.052 51 G HN 0.641 nan 8.290 nan 0.000 0.542 52 P HA 0.040 nan 4.420 nan 0.000 0.251 52 P C 1.168 178.415 177.300 -0.088 0.000 1.223 52 P CA 0.623 63.669 63.100 -0.090 0.000 0.796 52 P CB 0.377 32.029 31.700 -0.079 0.000 1.068 53 E N 0.130 120.282 120.200 -0.079 0.000 2.338 53 E HA -0.114 4.238 4.350 0.003 0.000 0.197 53 E C 0.435 176.984 176.600 -0.084 0.000 1.007 53 E CA 0.501 56.858 56.400 -0.072 0.000 0.849 53 E CB -0.826 28.841 29.700 -0.055 0.000 0.774 53 E HN 0.118 nan 8.360 nan 0.000 0.506 54 N N 2.570 121.218 118.700 -0.087 0.000 2.469 54 N HA 0.080 4.821 4.740 0.003 0.000 0.239 54 N C -1.810 173.594 175.510 -0.177 0.000 1.053 54 N CA -2.095 50.907 53.050 -0.081 0.000 0.937 54 N CB 1.348 39.820 38.487 -0.024 0.000 1.163 54 N HN -0.080 nan 8.380 nan 0.000 0.509 55 P HA 0.051 nan 4.420 nan 0.000 0.249 55 P C -0.471 176.525 177.300 -0.507 0.000 1.229 55 P CA 0.194 63.028 63.100 -0.444 0.000 0.788 55 P CB 0.021 31.432 31.700 -0.482 0.000 1.072 56 Y N 0.441 120.747 120.300 0.009 0.000 2.340 56 Y HA 0.535 5.087 4.550 0.003 0.000 0.327 56 Y C 1.214 177.121 175.900 0.013 0.000 1.321 56 Y CA -0.472 57.645 58.100 0.027 0.000 1.433 56 Y CB 0.483 38.988 38.460 0.075 0.000 1.373 56 Y HN -0.108 nan 8.280 nan 0.000 0.538 57 N N -1.027 117.798 118.700 0.209 0.000 3.217 57 N HA 0.187 4.929 4.740 0.003 0.000 0.236 57 N C -2.076 173.487 175.510 0.089 0.000 1.136 57 N CA -0.231 52.884 53.050 0.108 0.000 0.997 57 N CB 1.800 40.305 38.487 0.030 0.000 1.658 57 N HN 0.664 nan 8.380 nan 0.000 0.527 58 T N 2.609 117.196 114.554 0.054 0.000 2.912 58 T HA 0.551 4.902 4.350 0.003 0.000 0.299 58 T C -2.836 171.735 174.700 -0.214 0.000 1.052 58 T CA -0.876 61.194 62.100 -0.051 0.000 0.996 58 T CB 2.319 71.176 68.868 -0.018 0.000 1.070 58 T HN 0.280 nan 8.240 nan 0.000 0.465 59 P HA 0.438 nan 4.420 nan 0.000 0.278 59 P C -1.008 175.704 177.300 -0.980 0.000 1.238 59 P CA -0.570 62.088 63.100 -0.736 0.000 0.794 59 P CB 0.674 31.753 31.700 -1.033 0.000 0.955 60 V N -0.045 119.214 119.914 -1.092 0.000 2.823 60 V HA 0.809 4.931 4.120 0.003 0.000 0.312 60 V C -0.904 174.469 176.094 -1.201 0.000 1.072 60 V CA -0.788 60.871 62.300 -1.068 0.000 0.937 60 V CB 1.495 32.949 31.823 -0.616 0.000 1.013 60 V HN 0.369 nan 8.190 nan 0.000 0.430 61 F N 0.622 120.467 119.950 -0.174 0.000 2.824 61 F HA 0.987 5.516 4.527 0.003 0.000 0.330 61 F C 0.091 175.840 175.800 -0.085 0.000 1.175 61 F CA -0.860 57.056 58.000 -0.140 0.000 0.974 61 F CB 1.433 40.339 39.000 -0.157 0.000 1.430 61 F HN 0.838 nan 8.300 nan 0.000 0.507 62 A N 1.309 124.244 122.820 0.191 0.000 2.335 62 A HA 0.849 5.170 4.320 0.003 0.000 0.304 62 A C -0.801 176.998 177.584 0.358 0.000 1.118 62 A CA -0.613 51.555 52.037 0.219 0.000 0.757 62 A CB 0.528 19.563 19.000 0.059 0.000 1.188 62 A HN 0.745 nan 8.150 nan 0.000 0.460 63 I N -1.138 119.630 120.570 0.330 0.000 3.217 63 I HA 0.667 4.839 4.170 0.003 0.000 0.308 63 I C -0.302 175.886 176.117 0.117 0.000 1.091 63 I CA -1.112 60.323 61.300 0.224 0.000 1.013 63 I CB 1.706 39.805 38.000 0.165 0.000 1.250 63 I HN 0.352 nan 8.210 nan 0.000 0.496 64 K N 1.675 122.015 120.400 -0.100 0.000 2.259 64 K HA 0.497 4.819 4.320 0.003 0.000 0.252 64 K C -0.807 175.677 176.600 -0.192 0.000 0.936 64 K CA -0.770 55.334 56.287 -0.305 0.000 0.810 64 K CB 2.758 34.920 32.500 -0.564 0.000 1.143 64 K HN 0.561 nan 8.250 nan 0.000 0.427 65 K N 1.498 121.785 120.400 -0.189 0.000 2.627 65 K HA 0.280 4.602 4.320 0.003 0.000 0.269 65 K C -0.224 176.293 176.600 -0.138 0.000 1.029 65 K CA -0.431 55.777 56.287 -0.131 0.000 1.026 65 K CB 0.482 32.924 32.500 -0.096 0.000 1.350 65 K HN 0.286 nan 8.250 nan 0.000 0.506 66 K N 1.103 121.438 120.400 -0.107 0.000 2.182 66 K HA 0.074 4.395 4.320 0.003 0.000 0.262 66 K C -0.584 175.964 176.600 -0.087 0.000 0.957 66 K CA -0.251 55.976 56.287 -0.100 0.000 0.842 66 K CB 1.511 33.959 32.500 -0.087 0.000 1.099 66 K HN 0.660 nan 8.250 nan 0.000 0.438 67 D N 0.499 120.847 120.400 -0.086 0.000 2.853 67 D HA -0.192 4.450 4.640 0.003 0.000 0.198 67 D C -0.903 175.355 176.300 -0.069 0.000 1.076 67 D CA 1.709 55.667 54.000 -0.070 0.000 1.019 67 D CB -0.525 40.242 40.800 -0.054 0.000 1.115 67 D HN 0.430 nan 8.370 nan 0.000 0.409 68 S N -0.206 115.445 115.700 -0.082 0.000 2.520 68 S HA 0.423 4.895 4.470 0.003 0.000 0.324 68 S C -0.003 174.523 174.600 -0.123 0.000 1.069 68 S CA -0.182 57.971 58.200 -0.077 0.000 1.121 68 S CB 1.450 64.615 63.200 -0.060 0.000 0.971 68 S HN 0.273 nan 8.310 nan 0.000 0.463 69 T N 2.036 116.513 114.554 -0.128 0.000 4.475 69 T HA 0.225 4.577 4.350 0.003 0.000 0.254 69 T C 0.147 174.702 174.700 -0.241 0.000 1.160 69 T CA -0.407 61.573 62.100 -0.200 0.000 1.091 69 T CB -0.501 68.278 68.868 -0.148 0.000 1.377 69 T HN 0.225 nan 8.240 nan 0.000 1.057 70 K N 1.019 121.259 120.400 -0.267 0.000 2.306 70 K HA 0.536 4.858 4.320 0.003 0.000 0.236 70 K C -0.869 175.512 176.600 -0.364 0.000 1.013 70 K CA -0.740 55.424 56.287 -0.204 0.000 0.857 70 K CB 1.736 34.202 32.500 -0.058 0.000 1.214 70 K HN 0.424 nan 8.250 nan 0.000 0.449 71 W N 0.552 121.845 121.300 -0.013 0.000 2.639 71 W HA 0.507 5.169 4.660 0.002 0.000 0.347 71 W C 0.308 176.823 176.519 -0.005 0.000 1.067 71 W CA -0.633 56.706 57.345 -0.012 0.000 1.218 71 W CB 1.136 30.589 29.460 -0.012 0.000 1.393 71 W HN 0.317 nan 8.180 nan 0.000 0.557 72 R N 2.250 122.889 120.500 0.230 0.000 2.621 72 R HA 0.333 4.675 4.340 0.003 0.000 0.292 72 R C -0.638 175.748 176.300 0.143 0.000 0.969 72 R CA -0.964 55.220 56.100 0.141 0.000 0.887 72 R CB 1.422 31.775 30.300 0.089 0.000 1.180 72 R HN 0.520 nan 8.270 nan 0.000 0.450 73 K N 4.661 125.115 120.400 0.090 0.000 2.349 73 K HA 0.117 4.439 4.320 0.003 0.000 0.289 73 K C -1.189 175.448 176.600 0.062 0.000 1.064 73 K CA -0.331 55.977 56.287 0.036 0.000 0.947 73 K CB 0.568 33.050 32.500 -0.031 0.000 1.007 73 K HN 0.379 nan 8.250 nan 0.000 0.478 74 L N 6.071 127.352 121.223 0.097 0.000 2.298 74 L HA 0.342 4.684 4.340 0.003 0.000 0.284 74 L C -1.360 175.558 176.870 0.081 0.000 1.013 74 L CA -0.529 54.424 54.840 0.189 0.000 0.824 74 L CB 1.608 43.876 42.059 0.348 0.000 1.221 74 L HN 0.370 nan 8.230 nan 0.000 0.418 75 V N 3.637 123.525 119.914 -0.043 0.000 2.547 75 V HA 0.367 4.488 4.120 0.003 0.000 0.299 75 V C -0.586 175.392 176.094 -0.193 0.000 1.040 75 V CA -0.625 61.448 62.300 -0.378 0.000 0.913 75 V CB 1.774 33.142 31.823 -0.759 0.000 0.992 75 V HN 0.720 nan 8.190 nan 0.000 0.449 76 D N 2.733 123.001 120.400 -0.219 0.000 2.499 76 D HA 0.299 4.941 4.640 0.003 0.000 0.225 76 D C 0.135 176.419 176.300 -0.027 0.000 1.124 76 D CA -0.298 53.760 54.000 0.096 0.000 0.938 76 D CB 0.297 41.336 40.800 0.399 0.000 1.014 76 D HN 0.335 nan 8.370 nan 0.000 0.517 77 F N 1.752 121.806 119.950 0.174 0.000 2.773 77 F HA 0.253 4.782 4.527 0.003 0.000 0.304 77 F C 2.164 178.067 175.800 0.173 0.000 1.129 77 F CA -0.207 57.892 58.000 0.165 0.000 1.378 77 F CB -0.025 39.106 39.000 0.217 0.000 1.095 77 F HN 0.243 nan 8.300 nan 0.000 0.565 78 R N 0.384 121.062 120.500 0.298 0.000 2.159 78 R HA -0.242 4.100 4.340 0.003 0.000 0.249 78 R C 2.066 178.470 176.300 0.173 0.000 1.136 78 R CA 1.988 58.205 56.100 0.196 0.000 0.951 78 R CB -0.350 30.001 30.300 0.085 0.000 0.876 78 R HN 0.277 nan 8.270 nan 0.000 0.440 79 E N 0.408 120.711 120.200 0.171 0.000 2.047 79 E HA -0.161 4.191 4.350 0.003 0.000 0.191 79 E C 2.026 178.715 176.600 0.148 0.000 0.987 79 E CA 0.724 57.206 56.400 0.136 0.000 0.799 79 E CB -0.279 29.496 29.700 0.125 0.000 0.752 79 E HN 0.110 nan 8.360 nan 0.000 0.449 80 L N 2.471 123.822 121.223 0.214 0.000 1.990 80 L HA -0.239 4.103 4.340 0.003 0.000 0.213 80 L C 1.645 178.662 176.870 0.245 0.000 1.072 80 L CA 1.847 56.808 54.840 0.201 0.000 0.755 80 L CB -1.075 41.159 42.059 0.293 0.000 0.889 80 L HN 0.026 nan 8.230 nan 0.000 0.432 81 N N 0.428 119.315 118.700 0.313 0.000 2.021 81 N HA -0.260 4.482 4.740 0.003 0.000 0.198 81 N C 1.762 177.352 175.510 0.134 0.000 1.041 81 N CA 2.105 55.305 53.050 0.250 0.000 0.862 81 N CB -0.432 38.184 38.487 0.215 0.000 1.048 81 N HN 0.468 nan 8.380 nan 0.000 0.427 82 K N 0.551 121.013 120.400 0.104 0.000 2.160 82 K HA -0.074 4.248 4.320 0.003 0.000 0.206 82 K C 1.856 178.470 176.600 0.024 0.000 1.047 82 K CA 1.126 57.444 56.287 0.052 0.000 0.930 82 K CB -0.092 32.436 32.500 0.047 0.000 0.720 82 K HN 0.289 nan 8.250 nan 0.000 0.450 83 R N 0.342 120.863 120.500 0.035 0.000 2.297 83 R HA 0.051 4.393 4.340 0.003 0.000 0.197 83 R C 0.236 176.541 176.300 0.008 0.000 0.943 83 R CA 0.362 56.456 56.100 -0.010 0.000 1.038 83 R CB 0.106 30.372 30.300 -0.056 0.000 0.957 83 R HN 0.006 nan 8.270 nan 0.000 0.484 84 T N 3.024 117.625 114.554 0.078 0.000 2.832 84 T HA 0.052 4.404 4.350 0.003 0.000 0.296 84 T C 0.196 174.801 174.700 -0.158 0.000 0.968 84 T CA -0.479 61.683 62.100 0.104 0.000 1.107 84 T CB 1.183 70.214 68.868 0.272 0.000 0.916 84 T HN 0.254 nan 8.240 nan 0.000 0.517 85 Q N 2.934 122.579 119.800 -0.258 0.000 2.450 85 Q HA 0.038 4.380 4.340 0.003 0.000 0.294 85 Q C -0.511 175.013 176.000 -0.792 0.000 1.129 85 Q CA -0.039 55.488 55.803 -0.460 0.000 0.970 85 Q CB 0.454 28.910 28.738 -0.470 0.000 1.294 85 Q HN 0.479 nan 8.270 nan 0.000 0.453 86 D N 0.312 120.228 120.400 -0.807 0.000 2.377 86 D HA 0.191 4.833 4.640 0.003 0.000 0.245 86 D C -0.709 174.892 176.300 -1.166 0.000 1.196 86 D CA 0.021 53.408 54.000 -1.022 0.000 0.962 86 D CB 0.433 40.402 40.800 -1.385 0.000 1.127 86 D HN 0.461 nan 8.370 nan 0.000 0.471 87 F N 0.795 120.401 119.950 -0.573 0.000 2.449 87 F HA 0.221 4.750 4.527 0.003 0.000 0.329 87 F C 0.198 175.991 175.800 -0.011 0.000 1.245 87 F CA -0.713 57.119 58.000 -0.280 0.000 1.193 87 F CB 0.088 38.969 39.000 -0.197 0.000 1.425 87 F HN 0.461 nan 8.300 nan 0.000 0.544 88 W N -0.788 120.568 121.300 0.094 0.000 4.104 88 W HA 0.434 5.095 4.660 0.003 0.000 0.160 88 W C -0.523 176.018 176.519 0.037 0.000 0.955 88 W CA -0.134 57.248 57.345 0.062 0.000 1.538 88 W CB 0.390 29.877 29.460 0.045 0.000 0.551 88 W HN -0.017 nan 8.180 nan 0.000 0.972 96 H N 2.200 121.319 119.070 0.081 0.000 2.929 96 H HA 0.331 4.888 4.556 0.003 0.000 0.317 96 H C -1.644 173.642 175.328 -0.071 0.000 1.031 96 H CA -0.497 55.532 56.048 -0.032 0.000 1.466 96 H CB 0.523 30.215 29.762 -0.117 0.000 1.482 96 H HN 0.035 nan 8.280 nan 0.000 0.561 97 P HA 0.149 nan 4.420 nan 0.000 0.274 97 P C -0.056 176.986 177.300 -0.430 0.000 1.504 97 P CA -0.331 62.568 63.100 -0.335 0.000 1.011 97 P CB 0.961 32.526 31.700 -0.225 0.000 1.366 98 A N 3.458 126.158 122.820 -0.200 0.000 2.272 98 A HA -0.033 4.288 4.320 0.003 0.000 0.213 98 A C 2.047 179.549 177.584 -0.137 0.000 1.183 98 A CA 1.494 53.463 52.037 -0.114 0.000 0.719 98 A CB -0.991 17.987 19.000 -0.036 0.000 0.771 98 A HN 0.559 nan 8.150 nan 0.000 0.484 99 G N -0.795 107.913 108.800 -0.154 0.000 2.551 99 G HA2 0.059 4.021 3.960 0.003 0.000 0.216 99 G HA3 0.059 4.021 3.960 0.003 0.000 0.216 99 G C 1.291 176.103 174.900 -0.147 0.000 1.137 99 G CA 0.752 45.776 45.100 -0.126 0.000 0.798 99 G HN 0.465 nan 8.290 nan 0.000 0.536 100 L N 1.731 122.842 121.223 -0.185 0.000 2.046 100 L HA -0.017 4.325 4.340 0.003 0.000 0.208 100 L C 2.815 179.560 176.870 -0.208 0.000 1.077 100 L CA 2.326 57.065 54.840 -0.169 0.000 0.747 100 L CB -0.366 41.575 42.059 -0.196 0.000 0.896 100 L HN 0.377 nan 8.230 nan 0.000 0.432 101 K N -1.395 118.873 120.400 -0.220 0.000 2.515 101 K HA -0.166 4.156 4.320 0.003 0.000 0.196 101 K C 1.733 178.115 176.600 -0.363 0.000 1.038 101 K CA 1.200 57.303 56.287 -0.307 0.000 0.967 101 K CB -0.062 32.306 32.500 -0.220 0.000 0.780 101 K HN 0.218 nan 8.250 nan 0.000 0.483 102 K N 0.949 121.193 120.400 -0.260 0.000 2.313 102 K HA 0.124 4.446 4.320 0.003 0.000 0.197 102 K C -0.024 176.443 176.600 -0.221 0.000 1.061 102 K CA 0.116 56.270 56.287 -0.220 0.000 0.980 102 K CB 0.401 32.815 32.500 -0.143 0.000 0.888 102 K HN -0.120 nan 8.250 nan 0.000 0.502 103 K N 1.537 121.811 120.400 -0.210 0.000 2.484 103 K HA -0.012 4.310 4.320 0.003 0.000 0.280 103 K C -0.066 176.406 176.600 -0.214 0.000 1.013 103 K CA 0.560 56.737 56.287 -0.183 0.000 1.029 103 K CB 0.551 32.956 32.500 -0.158 0.000 0.902 103 K HN -0.107 nan 8.250 nan 0.000 0.481 104 K N 0.839 121.145 120.400 -0.157 0.000 2.632 104 K HA 0.045 4.367 4.320 0.003 0.000 0.196 104 K C -0.475 176.121 176.600 -0.005 0.000 1.023 104 K CA 0.183 56.409 56.287 -0.102 0.000 1.098 104 K CB 0.090 32.543 32.500 -0.078 0.000 0.862 104 K HN 0.333 nan 8.250 nan 0.000 0.504 105 S N -0.423 115.186 115.700 -0.151 0.000 2.570 105 S HA 0.368 4.840 4.470 0.003 0.000 0.286 105 S C -1.658 172.807 174.600 -0.225 0.000 1.143 105 S CA -0.832 57.234 58.200 -0.223 0.000 0.921 105 S CB 1.195 64.191 63.200 -0.340 0.000 1.108 105 S HN -0.123 nan 8.310 nan 0.000 0.456 106 V N 2.978 122.877 119.914 -0.025 0.000 2.971 106 V HA 0.700 4.822 4.120 0.003 0.000 0.309 106 V C -0.562 175.695 176.094 0.272 0.000 1.130 106 V CA -0.587 61.817 62.300 0.173 0.000 0.964 106 V CB 2.600 34.480 31.823 0.094 0.000 1.029 106 V HN 0.848 nan 8.190 nan 0.000 0.427 107 T N 2.588 117.326 114.554 0.306 0.000 2.824 107 T HA 0.522 4.874 4.350 0.003 0.000 0.282 107 T C -0.553 174.258 174.700 0.185 0.000 0.993 107 T CA -0.421 61.788 62.100 0.182 0.000 0.967 107 T CB 1.713 70.581 68.868 0.000 0.000 0.960 107 T HN 0.376 nan 8.240 nan 0.000 0.441 108 V N 4.779 124.812 119.914 0.198 0.000 2.408 108 V HA 0.426 4.547 4.120 0.003 0.000 0.267 108 V C -0.457 175.646 176.094 0.016 0.000 1.047 108 V CA -0.538 61.845 62.300 0.138 0.000 0.937 108 V CB 0.641 32.629 31.823 0.276 0.000 0.999 108 V HN 0.560 nan 8.190 nan 0.000 0.472 109 L N 4.423 125.589 121.223 -0.095 0.000 2.401 109 L HA 0.585 4.927 4.340 0.003 0.000 0.266 109 L C -0.347 176.453 176.870 -0.116 0.000 0.991 109 L CA -0.145 54.640 54.840 -0.092 0.000 0.818 109 L CB 2.027 44.024 42.059 -0.103 0.000 1.321 109 L HN 0.685 nan 8.230 nan 0.000 0.413 110 D N 1.646 121.991 120.400 -0.092 0.000 2.175 110 D HA 0.407 5.049 4.640 0.003 0.000 0.248 110 D C 0.228 176.447 176.300 -0.134 0.000 1.047 110 D CA -0.109 53.833 54.000 -0.096 0.000 0.883 110 D CB 2.163 42.918 40.800 -0.075 0.000 1.180 110 D HN 0.384 nan 8.370 nan 0.000 0.438 111 V N 0.888 120.702 119.914 -0.165 0.000 3.382 111 V HA 0.363 4.485 4.120 0.003 0.000 0.296 111 V C 1.544 177.361 176.094 -0.462 0.000 1.529 111 V CA 0.555 62.711 62.300 -0.239 0.000 1.048 111 V CB 0.438 32.174 31.823 -0.146 0.000 0.878 111 V HN 0.555 nan 8.190 nan 0.000 0.442 112 G N 0.968 109.533 108.800 -0.392 0.000 2.450 112 G HA2 -0.203 3.758 3.960 0.003 0.000 0.220 112 G HA3 -0.203 3.758 3.960 0.003 0.000 0.220 112 G C 0.923 175.449 174.900 -0.624 0.000 1.130 112 G CA 1.295 46.080 45.100 -0.525 0.000 0.760 112 G HN 0.520 nan 8.290 nan 0.000 0.557 113 D N 0.984 121.090 120.400 -0.491 0.000 2.271 113 D HA -0.049 4.592 4.640 0.003 0.000 0.207 113 D C 2.624 178.234 176.300 -1.151 0.000 0.983 113 D CA 1.023 54.658 54.000 -0.609 0.000 0.878 113 D CB -0.296 40.271 40.800 -0.388 0.000 0.920 113 D HN 0.358 nan 8.370 nan 0.000 0.479 114 A N -0.086 122.141 122.820 -0.989 0.000 2.015 114 A HA -0.173 4.149 4.320 0.003 0.000 0.219 114 A C 1.541 178.498 177.584 -1.046 0.000 1.163 114 A CA 0.721 52.145 52.037 -1.022 0.000 0.646 114 A CB -0.745 17.739 19.000 -0.859 0.000 0.806 114 A HN 0.203 nan 8.150 nan 0.000 0.448 115 Y N 0.291 120.141 120.300 -0.750 0.000 2.333 115 Y HA -0.175 4.377 4.550 0.003 0.000 0.290 115 Y C 2.050 177.857 175.900 -0.155 0.000 1.144 115 Y CA 0.539 58.352 58.100 -0.478 0.000 1.228 115 Y CB -1.235 37.058 38.460 -0.279 0.000 0.985 115 Y HN 0.566 nan 8.280 nan 0.000 0.542 116 F N -0.934 119.024 119.950 0.014 0.000 2.307 116 F HA -0.099 4.430 4.527 0.003 0.000 0.301 116 F C 1.632 177.444 175.800 0.019 0.000 1.076 116 F CA 0.570 58.596 58.000 0.044 0.000 1.383 116 F CB -1.829 37.193 39.000 0.036 0.000 1.055 116 F HN -0.122 nan 8.300 nan 0.000 0.526 117 S N -0.307 115.745 115.700 0.586 0.000 2.631 117 S HA 0.293 4.765 4.470 0.003 0.000 0.217 117 S C 0.298 175.000 174.600 0.171 0.000 0.958 117 S CA -0.036 58.347 58.200 0.305 0.000 0.920 117 S CB -0.265 63.109 63.200 0.291 0.000 0.776 117 S HN 0.111 nan 8.310 nan 0.000 0.517 118 V N 3.982 123.989 119.914 0.155 0.000 2.419 118 V HA 0.335 4.457 4.120 0.003 0.000 0.287 118 V C -2.516 173.646 176.094 0.113 0.000 1.017 118 V CA -2.389 59.985 62.300 0.123 0.000 0.844 118 V CB 1.525 33.422 31.823 0.123 0.000 1.011 118 V HN 0.046 nan 8.190 nan 0.000 0.429 119 P HA 0.037 nan 4.420 nan 0.000 0.266 119 P C -0.659 176.689 177.300 0.080 0.000 1.193 119 P CA -0.098 63.053 63.100 0.085 0.000 0.770 119 P CB 1.266 33.006 31.700 0.066 0.000 0.836 120 L N 2.582 123.853 121.223 0.080 0.000 2.295 120 L HA 0.304 4.646 4.340 0.003 0.000 0.285 120 L C 0.352 177.259 176.870 0.062 0.000 1.035 120 L CA -0.465 54.416 54.840 0.067 0.000 0.806 120 L CB 0.595 42.688 42.059 0.057 0.000 1.214 120 L HN 0.343 nan 8.230 nan 0.000 0.426 121 D N 3.929 124.366 120.400 0.062 0.000 2.570 121 D HA -0.114 4.528 4.640 0.003 0.000 0.243 121 D C 0.948 177.291 176.300 0.072 0.000 1.171 121 D CA 0.719 54.758 54.000 0.066 0.000 0.879 121 D CB 0.906 41.750 40.800 0.073 0.000 1.143 121 D HN 0.838 nan 8.370 nan 0.000 0.511 122 E N 3.236 123.463 120.200 0.044 0.000 2.147 122 E HA -0.269 4.082 4.350 0.003 0.000 0.199 122 E C 0.553 177.150 176.600 -0.006 0.000 1.005 122 E CA 1.303 57.715 56.400 0.019 0.000 0.810 122 E CB -0.068 29.639 29.700 0.011 0.000 0.736 122 E HN 0.499 nan 8.360 nan 0.000 0.460 123 D N -0.350 120.059 120.400 0.016 0.000 2.348 123 D HA -0.079 4.563 4.640 0.003 0.000 0.216 123 D C 1.138 177.395 176.300 -0.071 0.000 0.970 123 D CA 0.618 54.608 54.000 -0.016 0.000 0.889 123 D CB -0.118 40.702 40.800 0.034 0.000 0.912 123 D HN 0.269 nan 8.370 nan 0.000 0.524 124 F N 0.931 120.764 119.950 -0.194 0.000 2.717 124 F HA 0.204 4.732 4.527 0.003 0.000 0.297 124 F C 2.006 177.593 175.800 -0.355 0.000 1.113 124 F CA -0.249 57.600 58.000 -0.251 0.000 1.319 124 F CB 0.346 39.315 39.000 -0.052 0.000 1.097 124 F HN -0.309 nan 8.300 nan 0.000 0.595 125 R N 1.177 121.593 120.500 -0.141 0.000 2.117 125 R HA -0.220 4.122 4.340 0.003 0.000 0.243 125 R C 2.177 178.348 176.300 -0.214 0.000 1.143 125 R CA 2.065 58.091 56.100 -0.123 0.000 0.968 125 R CB -0.539 29.740 30.300 -0.036 0.000 0.863 125 R HN 0.381 nan 8.270 nan 0.000 0.444 126 K N -0.246 119.931 120.400 -0.370 0.000 2.211 126 K HA -0.184 4.138 4.320 0.003 0.000 0.204 126 K C 1.345 177.820 176.600 -0.208 0.000 1.047 126 K CA 1.577 57.702 56.287 -0.269 0.000 0.935 126 K CB -0.366 31.968 32.500 -0.276 0.000 0.728 126 K HN 0.174 nan 8.250 nan 0.000 0.452 127 Y N 2.666 122.703 120.300 -0.439 0.000 2.352 127 Y HA -0.086 4.466 4.550 0.003 0.000 0.292 127 Y C 2.395 178.131 175.900 -0.272 0.000 1.136 127 Y CA 1.176 58.917 58.100 -0.598 0.000 1.227 127 Y CB -0.998 36.785 38.460 -1.127 0.000 0.991 127 Y HN 0.339 nan 8.280 nan 0.000 0.545 128 T N -1.944 112.599 114.554 -0.018 0.000 3.219 128 T HA 0.474 4.826 4.350 0.003 0.000 0.249 128 T C 0.783 175.746 174.700 0.440 0.000 1.099 128 T CA 0.055 62.303 62.100 0.247 0.000 0.988 128 T CB -0.797 68.185 68.868 0.189 0.000 0.999 128 T HN 0.211 nan 8.240 nan 0.000 0.550 129 A N 1.765 124.740 122.820 0.259 0.000 2.511 129 A HA 0.550 4.872 4.320 0.003 0.000 0.242 129 A C -0.044 177.694 177.584 0.257 0.000 1.069 129 A CA -0.498 51.651 52.037 0.186 0.000 0.763 129 A CB -0.489 18.587 19.000 0.127 0.000 1.001 129 A HN 0.803 nan 8.150 nan 0.000 0.498 130 F N -0.459 119.532 119.950 0.069 0.000 2.685 130 F HA 0.861 5.390 4.527 0.003 0.000 0.315 130 F C -0.415 175.373 175.800 -0.019 0.000 1.126 130 F CA -0.794 57.198 58.000 -0.014 0.000 0.950 130 F CB 1.399 40.367 39.000 -0.053 0.000 1.360 130 F HN 0.374 nan 8.300 nan 0.000 0.469 131 T N 2.230 116.865 114.554 0.135 0.000 2.916 131 T HA 0.585 4.937 4.350 0.003 0.000 0.298 131 T C -0.768 173.978 174.700 0.077 0.000 1.031 131 T CA -0.504 61.602 62.100 0.009 0.000 0.993 131 T CB 1.709 70.542 68.868 -0.059 0.000 1.045 131 T HN 0.619 nan 8.240 nan 0.000 0.454 132 I N 4.809 125.419 120.570 0.066 0.000 2.315 132 I HA 0.329 4.500 4.170 0.003 0.000 0.291 132 I C -1.885 174.222 176.117 -0.018 0.000 1.006 132 I CA -2.414 58.914 61.300 0.047 0.000 1.265 132 I CB 1.379 39.436 38.000 0.095 0.000 1.387 132 I HN 0.333 nan 8.210 nan 0.000 0.475 133 P HA 0.108 nan 4.420 nan 0.000 0.275 133 P C -0.715 176.562 177.300 -0.039 0.000 1.270 133 P CA -0.288 62.785 63.100 -0.044 0.000 0.791 133 P CB 0.767 32.440 31.700 -0.046 0.000 1.089 134 S N -0.978 114.701 115.700 -0.035 0.000 2.547 134 S HA 0.446 4.918 4.470 0.003 0.000 0.281 134 S C 0.012 174.595 174.600 -0.027 0.000 1.118 134 S CA -0.957 57.224 58.200 -0.033 0.000 0.947 134 S CB 0.654 63.834 63.200 -0.034 0.000 1.053 134 S HN 0.185 nan 8.310 nan 0.000 0.482 135 I N 3.279 123.832 120.570 -0.027 0.000 2.668 135 I HA 0.132 4.304 4.170 0.003 0.000 0.285 135 I C 1.381 177.488 176.117 -0.016 0.000 1.168 135 I CA 0.800 62.087 61.300 -0.021 0.000 1.424 135 I CB -0.720 37.267 38.000 -0.022 0.000 1.377 135 I HN 1.102 nan 8.210 nan 0.000 0.560 136 N N 4.963 123.656 118.700 -0.011 0.000 2.815 136 N HA -0.281 4.461 4.740 0.003 0.000 0.247 136 N C 0.277 175.780 175.510 -0.011 0.000 1.030 136 N CA 1.287 54.332 53.050 -0.009 0.000 0.881 136 N CB -0.844 37.638 38.487 -0.008 0.000 1.134 136 N HN 0.739 nan 8.380 nan 0.000 0.582 137 N N -0.918 117.773 118.700 -0.015 0.000 2.725 137 N HA -0.204 4.538 4.740 0.003 0.000 0.249 137 N C -0.244 175.254 175.510 -0.021 0.000 1.103 137 N CA 1.299 54.337 53.050 -0.019 0.000 0.707 137 N CB -1.390 37.088 38.487 -0.016 0.000 1.043 137 N HN 0.725 nan 8.380 nan 0.000 0.553 138 E N -0.733 119.454 120.200 -0.021 0.000 2.502 138 E HA 0.071 4.423 4.350 0.003 0.000 0.194 138 E C -0.153 176.431 176.600 -0.027 0.000 1.062 138 E CA 0.630 57.017 56.400 -0.021 0.000 0.867 138 E CB 0.367 30.056 29.700 -0.019 0.000 0.888 138 E HN 0.261 nan 8.360 nan 0.000 0.510 139 T N 0.462 114.998 114.554 -0.031 0.000 2.932 139 T HA 0.276 4.627 4.350 0.003 0.000 0.318 139 T C -2.695 171.977 174.700 -0.046 0.000 1.265 139 T CA -1.361 60.716 62.100 -0.039 0.000 1.036 139 T CB 1.966 70.811 68.868 -0.039 0.000 1.209 139 T HN -0.230 nan 8.240 nan 0.000 0.484 140 P HA 0.342 nan 4.420 nan 0.000 0.271 140 P C 0.017 177.271 177.300 -0.076 0.000 1.233 140 P CA -0.231 62.828 63.100 -0.068 0.000 0.789 140 P CB 0.345 31.997 31.700 -0.080 0.000 0.951 141 G N 0.903 109.652 108.800 -0.084 0.000 2.380 141 G HA2 0.332 4.294 3.960 0.003 0.000 0.262 141 G HA3 0.332 4.294 3.960 0.003 0.000 0.262 141 G C -0.359 174.461 174.900 -0.134 0.000 1.243 141 G CA -0.323 44.724 45.100 -0.088 0.000 0.865 141 G HN 0.309 nan 8.290 nan 0.000 0.513 142 I N 3.253 123.746 120.570 -0.128 0.000 2.460 142 I HA 0.086 4.257 4.170 0.003 0.000 0.297 142 I C 0.959 176.851 176.117 -0.375 0.000 1.139 142 I CA -0.070 61.087 61.300 -0.240 0.000 1.340 142 I CB -0.155 37.778 38.000 -0.112 0.000 1.444 142 I HN 0.199 nan 8.210 nan 0.000 0.557 143 R N 5.863 126.095 120.500 -0.446 0.000 2.389 143 R HA 0.414 4.756 4.340 0.003 0.000 0.295 143 R C -0.850 175.010 176.300 -0.732 0.000 1.075 143 R CA -0.196 55.626 56.100 -0.463 0.000 1.005 143 R CB 0.746 30.863 30.300 -0.306 0.000 0.987 143 R HN 0.380 nan 8.270 nan 0.000 0.452 144 Y N -0.143 119.758 120.300 -0.666 0.000 2.805 144 Y HA 0.385 4.937 4.550 0.003 0.000 0.323 144 Y C 0.068 175.601 175.900 -0.612 0.000 1.279 144 Y CA -0.733 56.948 58.100 -0.697 0.000 1.103 144 Y CB 1.779 39.633 38.460 -1.010 0.000 1.324 144 Y HN 0.422 nan 8.280 nan 0.000 0.498 145 Q N 0.125 119.846 119.800 -0.132 0.000 2.545 145 Q HA 0.313 4.655 4.340 0.003 0.000 0.273 145 Q C -2.274 173.786 176.000 0.101 0.000 0.975 145 Q CA -0.663 55.160 55.803 0.034 0.000 0.876 145 Q CB 1.607 30.342 28.738 -0.004 0.000 1.472 145 Q HN 0.706 nan 8.270 nan 0.000 0.389 146 Y N 1.955 122.348 120.300 0.155 0.000 2.309 146 Y HA 0.221 4.772 4.550 0.003 0.000 0.327 146 Y C 0.870 176.806 175.900 0.059 0.000 1.172 146 Y CA 0.610 58.790 58.100 0.132 0.000 1.280 146 Y CB 1.145 39.686 38.460 0.134 0.000 1.234 146 Y HN 0.719 nan 8.280 nan 0.000 0.512 147 N N 0.188 119.010 118.700 0.204 0.000 2.414 147 N HA 0.074 4.816 4.740 0.003 0.000 0.177 147 N C -0.197 175.398 175.510 0.142 0.000 1.062 147 N CA 0.222 53.348 53.050 0.127 0.000 0.890 147 N CB 0.557 39.093 38.487 0.082 0.000 1.070 147 N HN 0.382 nan 8.380 nan 0.000 0.454 148 V N -1.421 118.619 119.914 0.209 0.000 3.369 148 V HA 0.439 4.561 4.120 0.003 0.000 0.301 148 V C 0.137 176.324 176.094 0.155 0.000 1.184 148 V CA -1.213 61.200 62.300 0.188 0.000 1.013 148 V CB 0.609 32.572 31.823 0.233 0.000 1.230 148 V HN -0.067 nan 8.190 nan 0.000 0.464 149 L N 2.009 123.305 121.223 0.122 0.000 2.500 149 L HA 0.317 4.659 4.340 0.003 0.000 0.272 149 L C -2.260 174.601 176.870 -0.015 0.000 1.149 149 L CA -1.177 53.690 54.840 0.045 0.000 0.897 149 L CB 0.469 42.495 42.059 -0.054 0.000 1.178 149 L HN 0.497 nan 8.230 nan 0.000 0.473 150 P HA 0.007 nan 4.420 nan 0.000 0.271 150 P C -0.686 176.519 177.300 -0.157 0.000 1.226 150 P CA -0.228 62.514 63.100 -0.598 0.000 0.765 150 P CB 0.526 31.641 31.700 -0.975 0.000 0.835 151 Q N 2.752 122.560 119.800 0.013 0.000 2.289 151 Q HA 0.307 4.649 4.340 0.003 0.000 0.273 151 Q C 1.036 177.218 176.000 0.303 0.000 1.029 151 Q CA 0.924 56.877 55.803 0.249 0.000 0.896 151 Q CB -0.390 28.472 28.738 0.207 0.000 1.182 151 Q HN 0.806 nan 8.270 nan 0.000 0.385 152 G N 3.315 112.317 108.800 0.336 0.000 2.195 152 G HA2 -0.270 3.692 3.960 0.003 0.000 0.224 152 G HA3 -0.270 3.692 3.960 0.003 0.000 0.224 152 G C -0.558 174.611 174.900 0.449 0.000 0.990 152 G CA -0.053 45.294 45.100 0.412 0.000 0.639 152 G HN 0.702 nan 8.290 nan 0.000 0.514 153 W N 2.509 123.783 121.300 -0.043 0.000 2.215 153 W HA 0.605 5.267 4.660 0.003 0.000 0.342 153 W C 1.575 177.989 176.519 -0.175 0.000 1.237 153 W CA -0.371 56.790 57.345 -0.308 0.000 1.283 153 W CB 0.893 29.923 29.460 -0.716 0.000 1.131 153 W HN 0.181 nan 8.180 nan 0.000 0.606 154 K N 1.808 121.843 120.400 -0.608 0.000 2.116 154 K HA 0.075 4.397 4.320 0.003 0.000 0.203 154 K C 1.744 177.763 176.600 -0.969 0.000 1.052 154 K CA 1.415 57.346 56.287 -0.594 0.000 0.952 154 K CB -0.729 31.593 32.500 -0.296 0.000 0.729 154 K HN 0.600 nan 8.250 nan 0.000 0.446 155 G N 0.916 108.489 108.800 -2.045 0.000 2.448 155 G HA2 -0.222 3.740 3.960 0.003 0.000 0.219 155 G HA3 -0.222 3.740 3.960 0.003 0.000 0.219 155 G C 1.314 175.347 174.900 -1.445 0.000 1.127 155 G CA 0.819 44.727 45.100 -1.987 0.000 0.766 155 G HN 0.352 nan 8.290 nan 0.000 0.552 156 S N 1.718 116.705 115.700 -1.189 0.000 2.365 156 S HA -0.107 4.364 4.470 0.003 0.000 0.221 156 S C 0.386 174.492 174.600 -0.823 0.000 1.037 156 S CA 1.688 59.268 58.200 -1.033 0.000 1.060 156 S CB -1.009 61.320 63.200 -1.451 0.000 0.974 156 S HN 0.423 nan 8.310 nan 0.000 0.427 157 P HA -0.071 nan 4.420 nan 0.000 0.219 157 P C 1.095 178.320 177.300 -0.125 0.000 1.146 157 P CA 1.546 64.642 63.100 -0.008 0.000 0.808 157 P CB -0.068 31.609 31.700 -0.038 0.000 0.779 158 A N -0.293 122.293 122.820 -0.390 0.000 1.874 158 A HA -0.081 4.241 4.320 0.003 0.000 0.214 158 A C 2.191 179.505 177.584 -0.449 0.000 1.189 158 A CA 1.158 52.901 52.037 -0.489 0.000 0.615 158 A CB -1.363 17.087 19.000 -0.917 0.000 0.830 158 A HN 0.064 nan 8.150 nan 0.000 0.443 159 I N -1.687 118.581 120.570 -0.503 0.000 2.252 159 I HA -0.128 4.043 4.170 0.003 0.000 0.245 159 I C 1.752 177.844 176.117 -0.042 0.000 1.102 159 I CA 0.907 62.034 61.300 -0.288 0.000 1.385 159 I CB -0.385 37.467 38.000 -0.246 0.000 1.064 159 I HN 0.387 nan 8.210 nan 0.000 0.414 160 F N 0.848 120.716 119.950 -0.138 0.000 2.716 160 F HA 0.023 4.552 4.527 0.003 0.000 0.301 160 F C 1.983 177.770 175.800 -0.021 0.000 1.210 160 F CA 0.203 58.205 58.000 0.003 0.000 1.422 160 F CB -0.485 38.645 39.000 0.216 0.000 1.073 160 F HN 0.073 nan 8.300 nan 0.000 0.525 161 Q N -0.079 119.659 119.800 -0.103 0.000 2.036 161 Q HA -0.078 4.263 4.340 0.003 0.000 0.195 161 Q C 2.320 178.209 176.000 -0.186 0.000 0.971 161 Q CA 2.224 57.930 55.803 -0.162 0.000 0.826 161 Q CB -0.428 28.239 28.738 -0.118 0.000 0.896 161 Q HN 0.267 nan 8.270 nan 0.000 0.449 162 S N 0.257 115.881 115.700 -0.127 0.000 2.365 162 S HA -0.184 4.287 4.470 0.003 0.000 0.225 162 S C 2.047 176.562 174.600 -0.142 0.000 1.039 162 S CA 1.501 59.642 58.200 -0.098 0.000 1.033 162 S CB -0.555 62.611 63.200 -0.056 0.000 0.887 162 S HN 0.442 nan 8.310 nan 0.000 0.447 163 S N 1.179 116.767 115.700 -0.187 0.000 2.402 163 S HA 0.017 4.488 4.470 0.003 0.000 0.229 163 S C 1.749 176.037 174.600 -0.520 0.000 1.021 163 S CA 1.131 59.180 58.200 -0.252 0.000 0.974 163 S CB -0.286 62.849 63.200 -0.108 0.000 0.800 163 S HN 0.380 nan 8.310 nan 0.000 0.484 164 M N 1.860 121.027 119.600 -0.721 0.000 2.506 164 M HA 0.088 4.570 4.480 0.003 0.000 0.260 164 M C 1.691 177.818 176.300 -0.289 0.000 1.104 164 M CA 1.059 55.953 55.300 -0.677 0.000 1.112 164 M CB -0.958 31.252 32.600 -0.650 0.000 1.401 164 M HN 0.112 nan 8.290 nan 0.000 0.473 165 T N 0.503 114.935 114.554 -0.203 0.000 2.770 165 T HA -0.072 4.280 4.350 0.003 0.000 0.263 165 T C 1.748 176.412 174.700 -0.061 0.000 1.039 165 T CA 1.176 63.218 62.100 -0.097 0.000 1.142 165 T CB -0.026 68.801 68.868 -0.068 0.000 0.868 165 T HN 0.264 nan 8.240 nan 0.000 0.435 166 K N 1.568 121.926 120.400 -0.071 0.000 2.025 166 K HA 0.023 4.345 4.320 0.003 0.000 0.207 166 K C 2.337 178.942 176.600 0.008 0.000 1.049 166 K CA 0.913 57.185 56.287 -0.024 0.000 0.933 166 K CB -1.110 31.376 32.500 -0.024 0.000 0.714 166 K HN 0.473 nan 8.250 nan 0.000 0.438 167 I N 0.059 120.610 120.570 -0.032 0.000 2.286 167 I HA -0.171 4.001 4.170 0.003 0.000 0.248 167 I C 1.902 178.100 176.117 0.135 0.000 1.115 167 I CA 1.348 62.660 61.300 0.020 0.000 1.392 167 I CB -0.198 37.752 38.000 -0.084 0.000 1.065 167 I HN -0.001 nan 8.210 nan 0.000 0.418 168 L N 0.330 121.588 121.223 0.058 0.000 2.068 168 L HA -0.101 4.240 4.340 0.003 0.000 0.204 168 L C 2.597 179.557 176.870 0.151 0.000 1.076 168 L CA 1.528 56.441 54.840 0.122 0.000 0.753 168 L CB -0.862 41.222 42.059 0.042 0.000 0.910 168 L HN 0.409 nan 8.230 nan 0.000 0.439 169 E N 0.619 120.869 120.200 0.083 0.000 2.181 169 E HA -0.311 4.041 4.350 0.003 0.000 0.225 169 E C -0.557 176.080 176.600 0.061 0.000 1.073 169 E CA 2.629 59.064 56.400 0.060 0.000 0.916 169 E CB -0.913 28.807 29.700 0.033 0.000 0.793 169 E HN 0.279 nan 8.360 nan 0.000 0.472 170 P HA -0.151 nan 4.420 nan 0.000 0.214 170 P C 1.199 178.496 177.300 -0.005 0.000 1.163 170 P CA 1.361 64.465 63.100 0.007 0.000 0.883 170 P CB -0.274 31.413 31.700 -0.021 0.000 0.788 171 F N -0.180 119.697 119.950 -0.122 0.000 2.333 171 F HA -0.123 4.406 4.527 0.003 0.000 0.300 171 F C 2.126 177.909 175.800 -0.028 0.000 1.083 171 F CA 1.247 59.187 58.000 -0.101 0.000 1.395 171 F CB -0.064 38.903 39.000 -0.056 0.000 1.056 171 F HN -0.237 nan 8.300 nan 0.000 0.529 172 R N -0.229 120.353 120.500 0.137 0.000 2.057 172 R HA -0.065 4.277 4.340 0.003 0.000 0.224 172 R C 1.942 178.231 176.300 -0.018 0.000 1.136 172 R CA 1.103 57.249 56.100 0.076 0.000 0.968 172 R CB -0.314 30.037 30.300 0.085 0.000 0.863 172 R HN -0.045 nan 8.270 nan 0.000 0.433 173 K N 1.316 121.703 120.400 -0.021 0.000 2.360 173 K HA -0.163 4.159 4.320 0.003 0.000 0.201 173 K C 1.943 178.491 176.600 -0.087 0.000 1.046 173 K CA 0.934 57.195 56.287 -0.043 0.000 0.940 173 K CB -0.213 32.270 32.500 -0.028 0.000 0.748 173 K HN 0.223 nan 8.250 nan 0.000 0.465 174 Q N 0.842 120.551 119.800 -0.152 0.000 2.050 174 Q HA -0.175 4.167 4.340 0.003 0.000 0.202 174 Q C -0.269 175.618 176.000 -0.188 0.000 0.980 174 Q CA 1.527 57.195 55.803 -0.226 0.000 0.840 174 Q CB 0.057 28.522 28.738 -0.455 0.000 0.898 174 Q HN 0.195 nan 8.270 nan 0.000 0.424 175 N N -0.260 118.331 118.700 -0.181 0.000 2.664 175 N HA 0.258 4.999 4.740 0.003 0.000 0.268 175 N C -2.536 172.932 175.510 -0.071 0.000 1.222 175 N CA -1.510 51.469 53.050 -0.119 0.000 0.805 175 N CB 1.781 40.187 38.487 -0.135 0.000 1.399 175 N HN -0.147 nan 8.380 nan 0.000 0.547 176 P HA -0.108 nan 4.420 nan 0.000 0.226 176 P C 0.857 178.149 177.300 -0.013 0.000 1.146 176 P CA 0.642 63.729 63.100 -0.021 0.000 0.773 176 P CB 0.384 32.072 31.700 -0.021 0.000 0.772 177 D N 0.135 120.524 120.400 -0.020 0.000 2.088 177 D HA -0.143 4.498 4.640 0.003 0.000 0.191 177 D C 0.802 177.105 176.300 0.005 0.000 0.992 177 D CA 0.733 54.725 54.000 -0.013 0.000 0.831 177 D CB -0.317 40.472 40.800 -0.018 0.000 0.973 177 D HN 0.077 nan 8.370 nan 0.000 0.447 178 I N 1.255 121.841 120.570 0.026 0.000 2.815 178 I HA -0.114 4.058 4.170 0.003 0.000 0.291 178 I C 0.009 176.171 176.117 0.074 0.000 1.209 178 I CA -0.113 61.230 61.300 0.071 0.000 1.431 178 I CB 1.080 39.161 38.000 0.135 0.000 1.351 178 I HN -0.036 nan 8.210 nan 0.000 0.585 179 V N 5.785 125.746 119.914 0.077 0.000 2.448 179 V HA 0.602 4.724 4.120 0.003 0.000 0.295 179 V C -0.429 175.740 176.094 0.125 0.000 1.025 179 V CA -0.699 61.643 62.300 0.071 0.000 0.859 179 V CB 1.395 33.226 31.823 0.013 0.000 0.988 179 V HN 0.458 nan 8.190 nan 0.000 0.431 180 I N 4.998 125.656 120.570 0.146 0.000 2.436 180 I HA 0.519 4.691 4.170 0.003 0.000 0.289 180 I C -1.066 175.200 176.117 0.248 0.000 1.010 180 I CA -0.719 60.689 61.300 0.181 0.000 1.098 180 I CB 1.825 39.906 38.000 0.135 0.000 1.266 180 I HN 0.679 nan 8.210 nan 0.000 0.434 181 Y N 5.128 125.524 120.300 0.160 0.000 2.377 181 Y HA 0.397 4.948 4.550 0.003 0.000 0.339 181 Y C -0.388 175.647 175.900 0.225 0.000 1.011 181 Y CA -0.842 57.382 58.100 0.206 0.000 1.093 181 Y CB 1.601 40.240 38.460 0.299 0.000 1.201 181 Y HN 0.563 nan 8.280 nan 0.000 0.455 182 Q N 6.204 125.827 119.800 -0.296 0.000 2.431 182 Q HA 0.207 4.549 4.340 0.003 0.000 0.249 182 Q C -2.089 173.661 176.000 -0.416 0.000 1.025 182 Q CA -0.666 54.985 55.803 -0.253 0.000 0.835 182 Q CB 0.600 29.264 28.738 -0.124 0.000 1.207 182 Q HN 0.777 nan 8.270 nan 0.000 0.490 183 Y N 5.802 125.930 120.300 -0.287 0.000 2.345 183 Y HA 0.209 4.761 4.550 0.003 0.000 0.331 183 Y C 0.445 176.406 175.900 0.101 0.000 0.959 183 Y CA -0.385 57.656 58.100 -0.098 0.000 1.204 183 Y CB 0.725 39.292 38.460 0.178 0.000 1.135 183 Y HN 0.981 nan 8.280 nan 0.000 0.477 184 M N 2.266 121.652 119.600 -0.357 0.000 7.319 184 M HA -0.438 4.044 4.480 0.003 0.000 0.285 184 M C 0.419 176.799 176.300 0.133 0.000 0.480 184 M CA 2.731 57.963 55.300 -0.114 0.000 1.311 184 M CB -1.198 31.398 32.600 -0.006 0.000 0.421 184 M HN 0.717 nan 8.290 nan 0.000 0.454 185 D N -0.114 120.428 120.400 0.236 0.000 2.379 185 D HA 0.268 4.910 4.640 0.003 0.000 0.208 185 D C -0.405 175.942 176.300 0.078 0.000 1.065 185 D CA 0.461 54.566 54.000 0.175 0.000 0.848 185 D CB 0.019 40.932 40.800 0.188 0.000 0.949 185 D HN 0.557 nan 8.370 nan 0.000 0.509 186 D N -0.515 119.956 120.400 0.119 0.000 2.442 186 D HA 0.548 5.190 4.640 0.003 0.000 0.254 186 D C -0.820 175.341 176.300 -0.233 0.000 1.069 186 D CA -0.567 53.394 54.000 -0.065 0.000 1.017 186 D CB 1.732 42.498 40.800 -0.057 0.000 1.172 186 D HN -0.238 nan 8.370 nan 0.000 0.561 187 L N 1.111 122.088 121.223 -0.411 0.000 2.438 187 L HA 0.392 4.734 4.340 0.003 0.000 0.270 187 L C -1.776 174.826 176.870 -0.447 0.000 0.972 187 L CA -0.644 54.005 54.840 -0.318 0.000 0.831 187 L CB 1.344 43.314 42.059 -0.148 0.000 1.273 187 L HN 0.372 nan 8.230 nan 0.000 0.405 188 Y N 3.435 123.845 120.300 0.182 0.000 2.334 188 Y HA 0.601 5.153 4.550 0.003 0.000 0.336 188 Y C -0.076 175.921 175.900 0.161 0.000 0.960 188 Y CA -0.987 57.225 58.100 0.187 0.000 1.164 188 Y CB 1.704 40.312 38.460 0.248 0.000 1.155 188 Y HN 0.178 nan 8.280 nan 0.000 0.478 189 V N 3.300 123.363 119.914 0.249 0.000 2.370 189 V HA 0.697 4.819 4.120 0.003 0.000 0.279 189 V C 0.424 176.701 176.094 0.304 0.000 1.029 189 V CA -0.755 61.683 62.300 0.229 0.000 0.870 189 V CB 1.392 33.308 31.823 0.154 0.000 0.984 189 V HN 0.931 nan 8.190 nan 0.000 0.451 190 G N 3.024 111.954 108.800 0.216 0.000 2.368 190 G HA2 0.632 4.594 3.960 0.003 0.000 0.320 190 G HA3 0.632 4.594 3.960 0.003 0.000 0.320 190 G C -0.423 174.515 174.900 0.064 0.000 1.158 190 G CA -0.284 44.877 45.100 0.102 0.000 0.912 190 G HN 0.942 nan 8.290 nan 0.000 0.456 191 S N 0.996 116.620 115.700 -0.126 0.000 2.603 191 S HA 0.294 4.766 4.470 0.003 0.000 0.274 191 S C 0.148 174.610 174.600 -0.230 0.000 1.168 191 S CA -0.616 57.517 58.200 -0.113 0.000 0.963 191 S CB 1.988 65.242 63.200 0.089 0.000 1.078 191 S HN 0.627 nan 8.310 nan 0.000 0.477 192 D N 2.946 123.275 120.400 -0.117 0.000 2.363 192 D HA 0.031 4.672 4.640 0.003 0.000 0.226 192 D C 0.743 177.001 176.300 -0.070 0.000 1.020 192 D CA -0.103 53.835 54.000 -0.102 0.000 0.892 192 D CB -0.093 40.663 40.800 -0.073 0.000 0.900 192 D HN 0.488 nan 8.370 nan 0.000 0.531 193 L N 1.709 122.904 121.223 -0.047 0.000 2.467 193 L HA 0.040 4.382 4.340 0.003 0.000 0.270 193 L C 1.107 177.985 176.870 0.014 0.000 1.205 193 L CA -0.550 54.290 54.840 -0.000 0.000 0.828 193 L CB 0.469 42.553 42.059 0.041 0.000 1.101 193 L HN 0.048 nan 8.230 nan 0.000 0.479 194 E N 1.546 121.763 120.200 0.028 0.000 2.447 194 E HA -0.073 4.279 4.350 0.003 0.000 0.259 194 E C 1.128 177.783 176.600 0.091 0.000 1.196 194 E CA -0.111 56.313 56.400 0.041 0.000 0.995 194 E CB 0.596 30.313 29.700 0.028 0.000 0.974 194 E HN 0.550 nan 8.360 nan 0.000 0.465 195 I N 1.357 121.988 120.570 0.102 0.000 2.094 195 I HA -0.345 3.827 4.170 0.003 0.000 0.236 195 I C 1.995 178.193 176.117 0.136 0.000 1.016 195 I CA 2.694 64.081 61.300 0.145 0.000 1.294 195 I CB -0.847 37.224 38.000 0.119 0.000 1.006 195 I HN 0.831 nan 8.210 nan 0.000 0.397 196 G N -0.518 108.338 108.800 0.093 0.000 2.469 196 G HA2 -0.284 3.678 3.960 0.003 0.000 0.220 196 G HA3 -0.284 3.678 3.960 0.003 0.000 0.220 196 G C 1.492 176.445 174.900 0.088 0.000 1.136 196 G CA 0.562 45.708 45.100 0.077 0.000 0.759 196 G HN 0.486 nan 8.290 nan 0.000 0.562 197 Q N -0.118 119.739 119.800 0.096 0.000 2.020 197 Q HA -0.141 4.200 4.340 0.003 0.000 0.202 197 Q C 2.275 178.370 176.000 0.158 0.000 0.982 197 Q CA 1.701 57.565 55.803 0.102 0.000 0.838 197 Q CB -0.634 28.153 28.738 0.082 0.000 0.899 197 Q HN 0.643 nan 8.270 nan 0.000 0.423 198 H N 1.178 120.285 119.070 0.062 0.000 2.267 198 H HA -0.048 4.510 4.556 0.003 0.000 0.297 198 H C 2.049 177.421 175.328 0.075 0.000 1.080 198 H CA 2.162 58.253 56.048 0.071 0.000 1.278 198 H CB 0.020 29.827 29.762 0.076 0.000 1.365 198 H HN 0.119 nan 8.280 nan 0.000 0.489 199 R N -0.604 119.934 120.500 0.063 0.000 2.117 199 R HA -0.126 4.216 4.340 0.003 0.000 0.243 199 R C 2.407 178.712 176.300 0.008 0.000 1.143 199 R CA 1.878 57.966 56.100 -0.020 0.000 0.968 199 R CB -0.600 29.716 30.300 0.026 0.000 0.863 199 R HN 0.591 nan 8.270 nan 0.000 0.444 200 T N 0.027 114.611 114.554 0.050 0.000 2.737 200 T HA -0.065 4.287 4.350 0.003 0.000 0.265 200 T C 1.637 176.384 174.700 0.078 0.000 1.038 200 T CA 0.763 62.897 62.100 0.056 0.000 1.144 200 T CB -0.028 68.875 68.868 0.058 0.000 0.866 200 T HN 0.048 nan 8.240 nan 0.000 0.434 201 K N 0.728 121.192 120.400 0.107 0.000 2.366 201 K HA 0.246 4.567 4.320 0.003 0.000 0.198 201 K C 2.134 178.865 176.600 0.217 0.000 1.044 201 K CA 0.058 56.454 56.287 0.182 0.000 0.973 201 K CB -0.420 32.189 32.500 0.182 0.000 0.767 201 K HN 0.326 nan 8.250 nan 0.000 0.475 202 I N 1.686 122.291 120.570 0.059 0.000 2.163 202 I HA -0.207 3.965 4.170 0.003 0.000 0.240 202 I C 2.200 178.288 176.117 -0.048 0.000 1.081 202 I CA 1.344 62.615 61.300 -0.048 0.000 1.353 202 I CB -0.459 37.426 38.000 -0.191 0.000 1.054 202 I HN 0.197 nan 8.210 nan 0.000 0.407 203 E N 0.854 121.046 120.200 -0.013 0.000 2.085 203 E HA -0.260 4.092 4.350 0.003 0.000 0.194 203 E C 1.990 178.592 176.600 0.004 0.000 0.994 203 E CA 1.654 58.047 56.400 -0.012 0.000 0.801 203 E CB -0.019 29.685 29.700 0.008 0.000 0.743 203 E HN 0.453 nan 8.360 nan 0.000 0.453 204 E N 0.252 120.504 120.200 0.088 0.000 2.147 204 E HA -0.241 4.111 4.350 0.003 0.000 0.199 204 E C 2.037 178.652 176.600 0.026 0.000 1.005 204 E CA 1.054 57.566 56.400 0.186 0.000 0.810 204 E CB -0.228 29.730 29.700 0.431 0.000 0.736 204 E HN 0.310 nan 8.360 nan 0.000 0.460 205 L N 1.342 122.321 121.223 -0.407 0.000 2.007 205 L HA -0.159 4.183 4.340 0.003 0.000 0.205 205 L C 2.533 179.221 176.870 -0.304 0.000 1.073 205 L CA 1.813 56.131 54.840 -0.870 0.000 0.744 205 L CB -0.635 40.846 42.059 -0.963 0.000 0.898 205 L HN 0.053 nan 8.230 nan 0.000 0.435 206 R N -0.091 120.288 120.500 -0.202 0.000 2.097 206 R HA -0.249 4.092 4.340 0.003 0.000 0.236 206 R C 2.266 178.522 176.300 -0.073 0.000 1.135 206 R CA 2.401 58.427 56.100 -0.124 0.000 0.934 206 R CB -0.368 29.879 30.300 -0.089 0.000 0.846 206 R HN 0.527 nan 8.270 nan 0.000 0.431 207 Q N -0.757 119.027 119.800 -0.026 0.000 2.112 207 Q HA -0.259 4.083 4.340 0.003 0.000 0.206 207 Q C 2.188 178.218 176.000 0.050 0.000 0.987 207 Q CA 1.943 57.756 55.803 0.016 0.000 0.858 207 Q CB -0.425 28.338 28.738 0.043 0.000 0.905 207 Q HN 0.637 nan 8.270 nan 0.000 0.420 208 H N 0.479 119.520 119.070 -0.047 0.000 2.457 208 H HA -0.073 4.484 4.556 0.003 0.000 0.297 208 H C 0.177 175.483 175.328 -0.037 0.000 1.092 208 H CA 0.364 56.397 56.048 -0.026 0.000 1.309 208 H CB 0.064 29.801 29.762 -0.040 0.000 1.382 208 H HN 0.146 nan 8.280 nan 0.000 0.535 209 L N 2.447 123.549 121.223 -0.201 0.000 2.384 209 L HA 0.148 4.490 4.340 0.003 0.000 0.258 209 L C -0.969 175.834 176.870 -0.111 0.000 1.266 209 L CA -0.183 54.519 54.840 -0.230 0.000 1.162 209 L CB 0.327 42.274 42.059 -0.187 0.000 1.375 209 L HN 0.173 nan 8.230 nan 0.000 0.420 210 L N 3.416 124.588 121.223 -0.085 0.000 3.007 210 L HA 0.377 4.718 4.340 0.003 0.000 0.237 210 L C -0.427 176.441 176.870 -0.004 0.000 0.965 210 L CA 0.185 55.013 54.840 -0.021 0.000 1.116 210 L CB 0.222 42.281 42.059 -0.001 0.000 1.491 210 L HN 0.620 nan 8.230 nan 0.000 0.565 233 E N 6.328 126.818 120.200 0.484 0.000 2.028 233 E HA 0.396 4.748 4.350 0.003 0.000 0.266 233 E C -0.791 175.637 176.600 -0.286 0.000 0.962 233 E CA -0.337 56.129 56.400 0.110 0.000 0.784 233 E CB 0.822 30.619 29.700 0.163 0.000 1.114 233 E HN 0.503 nan 8.360 nan 0.000 0.414 234 L N 2.836 123.834 121.223 -0.376 0.000 2.325 234 L HA 0.384 4.726 4.340 0.003 0.000 0.279 234 L C 0.444 176.998 176.870 -0.526 0.000 1.054 234 L CA -0.758 53.813 54.840 -0.448 0.000 0.804 234 L CB 0.904 42.840 42.059 -0.206 0.000 1.200 234 L HN 0.324 nan 8.230 nan 0.000 0.436 235 H N 1.865 120.912 119.070 -0.039 0.000 2.645 235 H HA 0.231 4.789 4.556 0.003 0.000 0.257 235 H C -2.344 172.750 175.328 -0.390 0.000 1.269 235 H CA -2.135 53.821 56.048 -0.154 0.000 1.409 235 H CB 0.766 30.483 29.762 -0.075 0.000 1.434 235 H HN 0.280 nan 8.280 nan 0.000 0.505 236 P HA -0.037 nan 4.420 nan 0.000 0.238 236 P C 0.038 176.750 177.300 -0.980 0.000 1.679 236 P CA 0.711 62.788 63.100 -1.705 0.000 1.080 236 P CB -0.088 30.671 31.700 -1.568 0.000 1.961 237 D N -0.020 120.024 120.400 -0.593 0.000 2.001 237 D HA -0.050 4.591 4.640 0.003 0.000 0.348 237 D C 1.205 177.498 176.300 -0.012 0.000 1.074 237 D CA -0.190 53.678 54.000 -0.220 0.000 0.928 237 D CB -0.532 40.184 40.800 -0.141 0.000 1.823 237 D HN 0.006 nan 8.370 nan 0.000 0.540 238 K N 0.234 120.689 120.400 0.092 0.000 2.555 238 K HA 0.021 4.343 4.320 0.003 0.000 0.193 238 K C -0.108 176.718 176.600 0.375 0.000 1.032 238 K CA 0.056 56.469 56.287 0.211 0.000 1.004 238 K CB -0.470 32.162 32.500 0.220 0.000 0.804 238 K HN 0.103 nan 8.250 nan 0.000 0.496 239 W N 3.449 124.768 121.300 0.033 0.000 3.278 239 W HA 0.068 4.730 4.660 0.003 0.000 0.375 239 W C -0.255 176.288 176.519 0.040 0.000 1.110 239 W CA -0.373 56.996 57.345 0.039 0.000 1.814 239 W CB -1.628 27.835 29.460 0.005 0.000 0.899 239 W HN 0.092 nan 8.180 nan 0.000 0.774 240 T N -2.181 112.511 114.554 0.230 0.000 2.793 240 T HA 0.127 4.479 4.350 0.003 0.000 0.289 240 T C 0.420 175.185 174.700 0.109 0.000 0.956 240 T CA -0.536 61.650 62.100 0.144 0.000 1.177 240 T CB 1.253 70.183 68.868 0.105 0.000 0.897 240 T HN -0.099 nan 8.240 nan 0.000 0.533 241 V N 5.113 125.086 119.914 0.098 0.000 1.959 241 V HA 0.005 4.127 4.120 0.003 0.000 0.242 241 V C 1.257 177.384 176.094 0.054 0.000 1.613 241 V CA -0.043 62.292 62.300 0.059 0.000 1.566 241 V CB -1.341 30.533 31.823 0.084 0.000 1.547 241 V HN 0.850 nan 8.190 nan 0.000 0.503 242 Q N 4.193 124.018 119.800 0.041 0.000 2.618 242 Q HA -0.028 4.313 4.340 0.003 0.000 0.344 242 Q C -1.674 174.359 176.000 0.055 0.000 1.073 242 Q CA -0.076 55.753 55.803 0.043 0.000 1.105 242 Q CB 0.471 29.228 28.738 0.032 0.000 1.028 242 Q HN 0.448 nan 8.270 nan 0.000 0.397 243 P HA 0.227 nan 4.420 nan 0.000 0.286 243 P C -0.193 177.122 177.300 0.026 0.000 1.293 243 P CA -0.469 62.679 63.100 0.079 0.000 0.770 243 P CB 0.820 32.558 31.700 0.064 0.000 1.206 244 I N -0.390 120.186 120.570 0.010 0.000 2.498 244 I HA 0.365 4.537 4.170 0.003 0.000 0.301 244 I C 0.390 176.454 176.117 -0.089 0.000 0.984 244 I CA -0.782 60.434 61.300 -0.139 0.000 1.204 244 I CB 1.287 39.097 38.000 -0.316 0.000 1.362 244 I HN 0.089 nan 8.210 nan 0.000 0.471 245 V N 6.819 126.660 119.914 -0.122 0.000 2.709 245 V HA 0.527 4.649 4.120 0.003 0.000 0.308 245 V C -0.859 175.202 176.094 -0.055 0.000 1.062 245 V CA -0.612 61.653 62.300 -0.058 0.000 0.901 245 V CB 2.216 34.015 31.823 -0.040 0.000 1.003 245 V HN 0.553 nan 8.190 nan 0.000 0.425 246 L N 8.206 129.434 121.223 0.009 0.000 2.312 246 L HA 0.532 4.873 4.340 0.003 0.000 0.281 246 L C -1.942 174.978 176.870 0.084 0.000 1.070 246 L CA -1.809 53.069 54.840 0.063 0.000 0.805 246 L CB 1.964 44.092 42.059 0.115 0.000 1.174 246 L HN 0.550 nan 8.230 nan 0.000 0.434 247 P HA 0.005 nan 4.420 nan 0.000 0.260 247 P C -0.655 176.703 177.300 0.096 0.000 1.207 247 P CA 0.111 63.231 63.100 0.033 0.000 0.780 247 P CB 0.302 31.977 31.700 -0.043 0.000 0.789 248 E N 2.929 123.168 120.200 0.064 0.000 2.383 248 E HA 0.223 4.575 4.350 0.003 0.000 0.264 248 E C 0.056 176.635 176.600 -0.035 0.000 1.050 248 E CA 0.010 56.483 56.400 0.123 0.000 0.896 248 E CB 0.777 30.520 29.700 0.072 0.000 0.982 248 E HN 0.364 nan 8.360 nan 0.000 0.424 249 K N 1.740 122.147 120.400 0.010 0.000 2.571 249 K HA 0.040 4.362 4.320 0.003 0.000 0.252 249 K C -0.479 176.067 176.600 -0.090 0.000 0.956 249 K CA -0.372 55.700 56.287 -0.357 0.000 0.822 249 K CB 1.475 33.156 32.500 -1.366 0.000 1.286 249 K HN 0.379 nan 8.250 nan 0.000 0.439 250 D N 0.941 121.284 120.400 -0.094 0.000 2.084 250 D HA -0.094 4.548 4.640 0.003 0.000 0.194 250 D C -0.107 176.224 176.300 0.052 0.000 0.990 250 D CA 1.475 55.481 54.000 0.011 0.000 0.826 250 D CB 0.351 41.138 40.800 -0.022 0.000 0.971 250 D HN 0.456 nan 8.370 nan 0.000 0.453 251 S N -1.195 114.464 115.700 -0.069 0.000 2.473 251 S HA 0.551 5.023 4.470 0.003 0.000 0.307 251 S C -1.203 173.325 174.600 -0.119 0.000 1.094 251 S CA -0.960 57.238 58.200 -0.004 0.000 1.070 251 S CB 0.854 64.042 63.200 -0.020 0.000 1.019 251 S HN 0.196 nan 8.310 nan 0.000 0.480 252 W N 1.856 123.156 121.300 -0.001 0.000 2.529 252 W HA 0.566 5.228 4.660 0.003 0.000 0.321 252 W C 0.544 177.064 176.519 0.000 0.000 1.047 252 W CA -0.445 56.900 57.345 -0.000 0.000 1.216 252 W CB 1.845 31.306 29.460 0.001 0.000 1.357 252 W HN 0.842 nan 8.180 nan 0.000 0.489 253 T N -1.961 112.704 114.554 0.185 0.000 2.937 253 T HA 0.364 4.716 4.350 0.003 0.000 0.283 253 T C 0.865 175.645 174.700 0.134 0.000 1.012 253 T CA -0.791 61.379 62.100 0.117 0.000 0.997 253 T CB 1.115 70.015 68.868 0.053 0.000 1.136 253 T HN 0.178 nan 8.240 nan 0.000 0.551 254 V N 1.426 121.392 119.914 0.087 0.000 2.282 254 V HA -0.241 3.881 4.120 0.003 0.000 0.249 254 V C 2.833 178.975 176.094 0.080 0.000 1.057 254 V CA 2.375 64.719 62.300 0.074 0.000 1.032 254 V CB -1.272 30.579 31.823 0.047 0.000 0.645 254 V HN 1.029 nan 8.190 nan 0.000 0.447 255 N N 0.076 118.815 118.700 0.065 0.000 2.043 255 N HA -0.259 4.483 4.740 0.003 0.000 0.193 255 N C 1.622 177.182 175.510 0.084 0.000 1.037 255 N CA 1.883 54.967 53.050 0.057 0.000 0.851 255 N CB -0.171 38.336 38.487 0.033 0.000 1.027 255 N HN 0.472 nan 8.380 nan 0.000 0.422 256 D N 0.945 121.406 120.400 0.103 0.000 2.133 256 D HA -0.167 4.474 4.640 0.003 0.000 0.195 256 D C 2.102 178.571 176.300 0.280 0.000 0.997 256 D CA 0.832 54.920 54.000 0.147 0.000 0.840 256 D CB -0.207 40.658 40.800 0.108 0.000 0.947 256 D HN 0.375 nan 8.370 nan 0.000 0.452 257 I N 1.117 121.856 120.570 0.281 0.000 2.113 257 I HA -0.228 3.944 4.170 0.003 0.000 0.238 257 I C 2.461 178.657 176.117 0.131 0.000 1.070 257 I CA 1.070 62.493 61.300 0.205 0.000 1.332 257 I CB -1.411 36.653 38.000 0.108 0.000 1.044 257 I HN 0.109 nan 8.210 nan 0.000 0.402 258 Q N 0.697 120.556 119.800 0.098 0.000 2.156 258 Q HA -0.258 4.084 4.340 0.003 0.000 0.211 258 Q C 2.263 178.308 176.000 0.075 0.000 0.995 258 Q CA 1.802 57.647 55.803 0.069 0.000 0.877 258 Q CB -0.179 28.592 28.738 0.054 0.000 0.920 258 Q HN 0.527 nan 8.270 nan 0.000 0.416 259 K N 0.310 120.764 120.400 0.090 0.000 1.967 259 K HA -0.160 4.162 4.320 0.003 0.000 0.212 259 K C 2.163 178.833 176.600 0.117 0.000 1.044 259 K CA 1.058 57.397 56.287 0.086 0.000 0.942 259 K CB -0.522 32.024 32.500 0.078 0.000 0.726 259 K HN 0.083 nan 8.250 nan 0.000 0.440 260 L N 1.705 123.029 121.223 0.168 0.000 1.976 260 L HA -0.277 4.065 4.340 0.003 0.000 0.223 260 L C 2.228 179.182 176.870 0.141 0.000 1.081 260 L CA 1.755 56.713 54.840 0.197 0.000 0.784 260 L CB -0.682 41.548 42.059 0.285 0.000 0.896 260 L HN -0.007 nan 8.230 nan 0.000 0.438 261 V N 0.308 120.282 119.914 0.099 0.000 2.252 261 V HA -0.307 3.815 4.120 0.003 0.000 0.249 261 V C 2.639 178.774 176.094 0.068 0.000 1.056 261 V CA 2.105 64.442 62.300 0.061 0.000 1.022 261 V CB -1.810 30.035 31.823 0.037 0.000 0.641 261 V HN 0.718 nan 8.190 nan 0.000 0.445 262 G N -0.364 108.480 108.800 0.073 0.000 2.475 262 G HA2 -0.272 3.689 3.960 0.003 0.000 0.220 262 G HA3 -0.272 3.689 3.960 0.003 0.000 0.220 262 G C 1.639 176.601 174.900 0.103 0.000 1.125 262 G CA 1.115 46.258 45.100 0.072 0.000 0.755 262 G HN 0.548 nan 8.290 nan 0.000 0.565 263 K N -0.151 120.331 120.400 0.136 0.000 2.137 263 K HA 0.244 4.565 4.320 0.003 0.000 0.202 263 K C 2.407 179.130 176.600 0.206 0.000 1.052 263 K CA 0.254 56.672 56.287 0.218 0.000 0.961 263 K CB -0.158 32.511 32.500 0.281 0.000 0.741 263 K HN 0.241 nan 8.250 nan 0.000 0.452 264 L N 0.943 122.256 121.223 0.150 0.000 2.083 264 L HA -0.157 4.185 4.340 0.003 0.000 0.209 264 L C 2.166 179.012 176.870 -0.039 0.000 1.083 264 L CA 1.256 56.135 54.840 0.066 0.000 0.752 264 L CB -0.733 41.362 42.059 0.061 0.000 0.899 264 L HN 0.257 nan 8.230 nan 0.000 0.433 265 N N -0.342 118.355 118.700 -0.005 0.000 2.166 265 N HA -0.247 4.495 4.740 0.003 0.000 0.186 265 N C 1.744 177.194 175.510 -0.099 0.000 1.019 265 N CA 1.330 54.352 53.050 -0.047 0.000 0.856 265 N CB -0.177 38.307 38.487 -0.006 0.000 0.993 265 N HN 0.326 nan 8.380 nan 0.000 0.426 266 W N 0.995 122.151 121.300 -0.240 0.000 2.407 266 W HA 0.088 4.750 4.660 0.004 0.000 0.305 266 W C 2.306 178.472 176.519 -0.587 0.000 1.196 266 W CA 1.729 58.873 57.345 -0.334 0.000 1.311 266 W CB -0.610 28.706 29.460 -0.240 0.000 1.135 266 W HN 0.108 nan 8.180 nan 0.000 0.514 267 A N 0.176 122.665 122.820 -0.552 0.000 1.986 267 A HA -0.284 4.038 4.320 0.003 0.000 0.220 267 A C 2.027 179.239 177.584 -0.620 0.000 1.171 267 A CA 2.625 54.072 52.037 -0.984 0.000 0.640 267 A CB -1.563 16.755 19.000 -1.137 0.000 0.811 267 A HN 0.401 nan 8.150 nan 0.000 0.451 268 S N -0.542 114.899 115.700 -0.433 0.000 2.469 268 S HA -0.237 4.235 4.470 0.003 0.000 0.238 268 S C 1.718 176.023 174.600 -0.492 0.000 0.998 268 S CA 1.368 59.365 58.200 -0.339 0.000 0.957 268 S CB -0.512 62.549 63.200 -0.231 0.000 0.764 268 S HN 0.718 nan 8.310 nan 0.000 0.514 269 Q N 0.258 119.592 119.800 -0.778 0.000 2.224 269 Q HA 0.119 4.460 4.340 0.003 0.000 0.203 269 Q C 1.876 177.262 176.000 -1.023 0.000 0.970 269 Q CA 1.384 56.545 55.803 -1.069 0.000 0.865 269 Q CB -0.227 27.433 28.738 -1.795 0.000 0.922 269 Q HN 0.663 nan 8.270 nan 0.000 0.445 270 I N -1.443 118.595 120.570 -0.885 0.000 2.522 270 I HA -0.099 4.073 4.170 0.003 0.000 0.240 270 I C -0.006 175.715 176.117 -0.659 0.000 1.078 270 I CA 0.316 61.180 61.300 -0.727 0.000 1.422 270 I CB 0.329 37.883 38.000 -0.743 0.000 1.188 270 I HN 0.010 nan 8.210 nan 0.000 0.442 271 Y N 1.645 121.774 120.300 -0.284 0.000 2.595 271 Y HA 0.277 4.829 4.550 0.003 0.000 0.336 271 Y C -1.928 173.847 175.900 -0.207 0.000 0.996 271 Y CA -2.668 55.314 58.100 -0.197 0.000 1.260 271 Y CB -0.037 38.341 38.460 -0.136 0.000 1.108 271 Y HN 0.027 nan 8.280 nan 0.000 0.509 272 P HA -0.039 nan 4.420 nan 0.000 0.239 272 P C 1.373 178.638 177.300 -0.058 0.000 1.184 272 P CA 0.883 63.917 63.100 -0.109 0.000 0.760 272 P CB 0.432 32.061 31.700 -0.119 0.000 0.884 273 G N -0.826 107.965 108.800 -0.015 0.000 2.985 273 G HA2 0.049 4.011 3.960 0.003 0.000 0.209 273 G HA3 0.049 4.011 3.960 0.003 0.000 0.209 273 G C 0.474 175.359 174.900 -0.024 0.000 1.165 273 G CA -0.173 44.918 45.100 -0.016 0.000 0.776 273 G HN 0.236 nan 8.290 nan 0.000 0.541 274 I N 1.923 122.478 120.570 -0.025 0.000 2.452 274 I HA 0.164 4.335 4.170 0.003 0.000 0.287 274 I C -0.166 175.923 176.117 -0.046 0.000 1.079 274 I CA -0.061 61.220 61.300 -0.032 0.000 1.387 274 I CB 0.929 38.910 38.000 -0.032 0.000 1.404 274 I HN -0.139 nan 8.210 nan 0.000 0.522 275 K N 5.970 126.346 120.400 -0.039 0.000 2.203 275 K HA 0.436 4.758 4.320 0.003 0.000 0.251 275 K C 0.294 176.870 176.600 -0.039 0.000 0.944 275 K CA -0.511 55.751 56.287 -0.042 0.000 0.829 275 K CB 2.536 35.012 32.500 -0.039 0.000 1.125 275 K HN 0.449 nan 8.250 nan 0.000 0.430 276 V N -1.069 118.821 119.914 -0.039 0.000 3.398 276 V HA 0.052 4.174 4.120 0.003 0.000 0.298 276 V C 1.712 177.784 176.094 -0.036 0.000 1.496 276 V CA -0.102 62.178 62.300 -0.034 0.000 1.044 276 V CB -0.136 31.672 31.823 -0.025 0.000 0.880 276 V HN 0.735 nan 8.190 nan 0.000 0.443 277 R N 0.962 121.440 120.500 -0.037 0.000 2.088 277 R HA -0.142 4.200 4.340 0.003 0.000 0.232 277 R C 1.970 178.247 176.300 -0.038 0.000 1.136 277 R CA 1.990 58.070 56.100 -0.034 0.000 0.926 277 R CB -0.923 29.358 30.300 -0.032 0.000 0.837 277 R HN 0.403 nan 8.270 nan 0.000 0.429 278 Q N 0.869 120.642 119.800 -0.045 0.000 2.248 278 Q HA -0.074 4.268 4.340 0.003 0.000 0.208 278 Q C 2.264 178.226 176.000 -0.063 0.000 0.984 278 Q CA 1.282 57.053 55.803 -0.052 0.000 0.875 278 Q CB -0.253 28.452 28.738 -0.056 0.000 0.910 278 Q HN 0.513 nan 8.270 nan 0.000 0.433 279 L N -0.888 120.294 121.223 -0.068 0.000 2.068 279 L HA -0.134 4.208 4.340 0.003 0.000 0.204 279 L C 2.470 179.310 176.870 -0.050 0.000 1.076 279 L CA 0.664 55.456 54.840 -0.079 0.000 0.753 279 L CB -0.380 41.631 42.059 -0.079 0.000 0.910 279 L HN 0.206 nan 8.230 nan 0.000 0.439 280 C N -0.255 119.024 119.300 -0.035 0.000 2.419 280 C HA -0.138 4.324 4.460 0.003 0.000 0.281 280 C C 2.781 177.759 174.990 -0.020 0.000 1.336 280 C CA 0.575 59.581 59.018 -0.021 0.000 1.770 280 C CB -0.587 27.142 27.740 -0.018 0.000 1.929 280 C HN 0.356 nan 8.230 nan 0.000 0.509 281 K N 1.215 121.599 120.400 -0.027 0.000 2.097 281 K HA 0.038 4.360 4.320 0.003 0.000 0.205 281 K C 1.604 178.191 176.600 -0.021 0.000 1.050 281 K CA 1.231 57.504 56.287 -0.023 0.000 0.938 281 K CB -0.612 31.872 32.500 -0.026 0.000 0.718 281 K HN 0.458 nan 8.250 nan 0.000 0.442 282 L N 0.203 121.408 121.223 -0.029 0.000 2.549 282 L HA -0.104 4.237 4.340 0.003 0.000 0.230 282 L C 1.165 178.030 176.870 -0.008 0.000 1.162 282 L CA 0.157 54.982 54.840 -0.024 0.000 0.834 282 L CB -0.110 41.923 42.059 -0.043 0.000 0.947 282 L HN 0.117 nan 8.230 nan 0.000 0.452 283 L N -1.355 119.864 121.223 -0.006 0.000 2.575 283 L HA 0.161 4.503 4.340 0.003 0.000 0.228 283 L C 1.312 178.183 176.870 0.003 0.000 1.075 283 L CA 0.521 55.363 54.840 0.004 0.000 0.867 283 L CB -0.151 41.912 42.059 0.006 0.000 1.097 283 L HN 0.018 nan 8.230 nan 0.000 0.485 284 R N 0.933 121.432 120.500 -0.002 0.000 2.543 284 R HA 0.384 4.726 4.340 0.003 0.000 0.348 284 R C -0.315 175.985 176.300 0.001 0.000 0.981 284 R CA 0.864 56.962 56.100 -0.002 0.000 1.019 284 R CB -0.763 29.534 30.300 -0.005 0.000 0.944 284 R HN 0.301 nan 8.270 nan 0.000 0.425 285 G N 1.390 110.192 108.800 0.003 0.000 2.329 285 G HA2 -0.124 3.838 3.960 0.003 0.000 0.308 285 G HA3 -0.124 3.838 3.960 0.003 0.000 0.308 285 G C -0.413 174.492 174.900 0.007 0.000 1.587 285 G CA -0.542 44.561 45.100 0.005 0.000 0.978 285 G HN 0.359 nan 8.290 nan 0.000 0.685 286 T N -0.632 113.927 114.554 0.007 0.000 3.389 286 T HA 0.517 4.869 4.350 0.003 0.000 0.238 286 T C 0.513 175.218 174.700 0.009 0.000 1.178 286 T CA -0.354 61.751 62.100 0.008 0.000 1.117 286 T CB -0.055 68.817 68.868 0.007 0.000 1.177 286 T HN 0.575 nan 8.240 nan 0.000 0.653 287 K N 1.113 121.519 120.400 0.011 0.000 2.102 287 K HA 0.670 4.991 4.320 0.003 0.000 0.244 287 K C 0.596 177.204 176.600 0.014 0.000 1.021 287 K CA -0.849 55.445 56.287 0.012 0.000 0.913 287 K CB 0.610 33.119 32.500 0.015 0.000 1.062 287 K HN 0.472 nan 8.250 nan 0.000 0.485 288 A N 1.160 123.988 122.820 0.014 0.000 2.407 288 A HA 0.035 4.357 4.320 0.003 0.000 0.248 288 A C 1.032 178.626 177.584 0.017 0.000 1.082 288 A CA -0.331 51.714 52.037 0.013 0.000 0.785 288 A CB 0.105 19.112 19.000 0.011 0.000 1.020 288 A HN 0.663 nan 8.150 nan 0.000 0.489 289 L N 2.214 123.447 121.223 0.016 0.000 2.081 289 L HA -0.164 4.178 4.340 0.003 0.000 0.212 289 L C 2.733 179.617 176.870 0.022 0.000 1.080 289 L CA 2.916 57.768 54.840 0.020 0.000 0.754 289 L CB -0.817 41.251 42.059 0.015 0.000 0.893 289 L HN 0.921 nan 8.230 nan 0.000 0.433 290 T N -3.764 110.800 114.554 0.016 0.000 3.148 290 T HA -0.017 4.335 4.350 0.003 0.000 0.253 290 T C 0.821 175.533 174.700 0.020 0.000 1.134 290 T CA -0.268 61.841 62.100 0.015 0.000 1.051 290 T CB -0.402 68.471 68.868 0.008 0.000 0.959 290 T HN 0.352 nan 8.240 nan 0.000 0.525 291 E N 1.085 121.300 120.200 0.025 0.000 2.392 291 E HA 0.226 4.578 4.350 0.003 0.000 0.264 291 E C -0.834 175.791 176.600 0.042 0.000 1.024 291 E CA -0.386 56.031 56.400 0.028 0.000 0.903 291 E CB 0.846 30.561 29.700 0.026 0.000 0.963 291 E HN 0.036 nan 8.360 nan 0.000 0.432 292 V N 6.079 126.019 119.914 0.043 0.000 2.427 292 V HA 0.099 4.221 4.120 0.003 0.000 0.268 292 V C -0.169 175.965 176.094 0.066 0.000 1.046 292 V CA -0.096 62.241 62.300 0.062 0.000 0.970 292 V CB 0.598 32.452 31.823 0.052 0.000 1.001 292 V HN 0.510 nan 8.190 nan 0.000 0.476 293 I N 9.960 130.584 120.570 0.090 0.000 2.321 293 I HA 0.400 4.572 4.170 0.003 0.000 0.291 293 I C -1.911 174.247 176.117 0.069 0.000 0.998 293 I CA -2.322 59.019 61.300 0.067 0.000 1.227 293 I CB 1.806 39.840 38.000 0.057 0.000 1.368 293 I HN 0.463 nan 8.210 nan 0.000 0.466 294 P HA 0.200 nan 4.420 nan 0.000 0.282 294 P C -0.746 176.544 177.300 -0.016 0.000 1.262 294 P CA -0.365 62.752 63.100 0.027 0.000 0.773 294 P CB 0.598 32.310 31.700 0.020 0.000 0.879 295 L N 3.756 124.946 121.223 -0.055 0.000 2.433 295 L HA 0.116 4.458 4.340 0.003 0.000 0.275 295 L C 1.508 178.327 176.870 -0.085 0.000 1.128 295 L CA -0.264 54.501 54.840 -0.124 0.000 0.875 295 L CB -0.221 41.689 42.059 -0.248 0.000 1.171 295 L HN 0.447 nan 8.230 nan 0.000 0.463 296 T N -0.922 113.587 114.554 -0.075 0.000 2.855 296 T HA 0.007 4.359 4.350 0.003 0.000 0.322 296 T C 1.144 175.807 174.700 -0.061 0.000 1.088 296 T CA -0.724 61.343 62.100 -0.055 0.000 1.104 296 T CB 1.110 69.949 68.868 -0.048 0.000 0.996 296 T HN 0.530 nan 8.240 nan 0.000 0.549 297 E N 1.567 121.740 120.200 -0.044 0.000 2.110 297 E HA -0.160 4.192 4.350 0.003 0.000 0.193 297 E C 1.983 178.554 176.600 -0.047 0.000 0.988 297 E CA 1.485 57.861 56.400 -0.042 0.000 0.804 297 E CB -0.174 29.509 29.700 -0.028 0.000 0.745 297 E HN 0.807 nan 8.360 nan 0.000 0.458 298 E N 1.319 121.492 120.200 -0.046 0.000 2.047 298 E HA -0.104 4.248 4.350 0.003 0.000 0.191 298 E C 2.015 178.579 176.600 -0.060 0.000 0.987 298 E CA 1.278 57.651 56.400 -0.046 0.000 0.799 298 E CB -0.335 29.342 29.700 -0.039 0.000 0.752 298 E HN 0.269 nan 8.360 nan 0.000 0.449 299 A N 0.706 123.481 122.820 -0.075 0.000 2.019 299 A HA -0.218 4.104 4.320 0.003 0.000 0.219 299 A C 2.026 179.535 177.584 -0.125 0.000 1.164 299 A CA 1.566 53.541 52.037 -0.102 0.000 0.644 299 A CB -0.405 18.522 19.000 -0.122 0.000 0.805 299 A HN 0.181 nan 8.150 nan 0.000 0.449 300 E N -0.508 119.626 120.200 -0.111 0.000 2.007 300 E HA -0.181 4.171 4.350 0.003 0.000 0.194 300 E C 1.887 178.438 176.600 -0.082 0.000 0.999 300 E CA 1.385 57.720 56.400 -0.109 0.000 0.811 300 E CB -0.297 29.357 29.700 -0.077 0.000 0.762 300 E HN 0.466 nan 8.360 nan 0.000 0.450 301 L N 1.476 122.663 121.223 -0.060 0.000 2.043 301 L HA -0.251 4.091 4.340 0.003 0.000 0.212 301 L C 2.189 179.030 176.870 -0.049 0.000 1.075 301 L CA 2.230 57.042 54.840 -0.046 0.000 0.752 301 L CB -0.497 41.540 42.059 -0.036 0.000 0.891 301 L HN 0.265 nan 8.230 nan 0.000 0.432 302 E N -0.643 119.522 120.200 -0.058 0.000 2.118 302 E HA -0.257 4.095 4.350 0.003 0.000 0.195 302 E C 2.268 178.832 176.600 -0.060 0.000 0.992 302 E CA 1.521 57.886 56.400 -0.057 0.000 0.804 302 E CB -0.241 29.422 29.700 -0.062 0.000 0.741 302 E HN 0.653 nan 8.360 nan 0.000 0.458 303 L N 0.171 121.344 121.223 -0.083 0.000 2.072 303 L HA -0.104 4.238 4.340 0.003 0.000 0.205 303 L C 2.542 179.385 176.870 -0.044 0.000 1.079 303 L CA 1.175 55.968 54.840 -0.078 0.000 0.752 303 L CB -0.429 41.545 42.059 -0.141 0.000 0.906 303 L HN 0.230 nan 8.230 nan 0.000 0.436 304 A N -0.248 122.546 122.820 -0.044 0.000 1.883 304 A HA -0.273 4.049 4.320 0.003 0.000 0.217 304 A C 2.041 179.609 177.584 -0.026 0.000 1.186 304 A CA 1.896 53.917 52.037 -0.026 0.000 0.624 304 A CB -0.584 18.401 19.000 -0.025 0.000 0.822 304 A HN 0.519 nan 8.150 nan 0.000 0.444 305 E N -0.275 119.905 120.200 -0.032 0.000 2.085 305 E HA -0.207 4.145 4.350 0.003 0.000 0.194 305 E C 1.801 178.377 176.600 -0.039 0.000 0.994 305 E CA 1.233 57.613 56.400 -0.032 0.000 0.801 305 E CB -0.234 29.446 29.700 -0.032 0.000 0.743 305 E HN 0.575 nan 8.360 nan 0.000 0.453 306 N N 0.716 119.396 118.700 -0.034 0.000 2.120 306 N HA -0.129 4.613 4.740 0.003 0.000 0.188 306 N C 1.706 177.196 175.510 -0.034 0.000 1.024 306 N CA 0.917 53.950 53.050 -0.029 0.000 0.852 306 N CB -0.253 38.232 38.487 -0.003 0.000 1.003 306 N HN 0.131 nan 8.380 nan 0.000 0.424 307 R N 0.780 121.269 120.500 -0.020 0.000 2.081 307 R HA -0.018 4.324 4.340 0.003 0.000 0.235 307 R C 1.846 178.116 176.300 -0.051 0.000 1.131 307 R CA 0.820 56.909 56.100 -0.017 0.000 0.960 307 R CB -0.042 30.260 30.300 0.002 0.000 0.856 307 R HN 0.256 nan 8.270 nan 0.000 0.436 308 E N 0.871 121.040 120.200 -0.051 0.000 2.038 308 E HA -0.202 4.150 4.350 0.003 0.000 0.195 308 E C 2.072 178.605 176.600 -0.111 0.000 1.000 308 E CA 1.255 57.620 56.400 -0.058 0.000 0.803 308 E CB -0.210 29.467 29.700 -0.039 0.000 0.750 308 E HN 0.355 nan 8.360 nan 0.000 0.448 309 I N 0.988 121.470 120.570 -0.148 0.000 2.194 309 I HA -0.304 3.868 4.170 0.003 0.000 0.246 309 I C 2.443 178.231 176.117 -0.548 0.000 1.093 309 I CA 1.058 62.194 61.300 -0.273 0.000 1.355 309 I CB -0.334 37.535 38.000 -0.219 0.000 1.046 309 I HN 0.073 nan 8.210 nan 0.000 0.413 310 L N 0.232 121.203 121.223 -0.419 0.000 2.291 310 L HA -0.140 4.201 4.340 0.003 0.000 0.214 310 L C 2.280 179.019 176.870 -0.218 0.000 1.120 310 L CA 0.823 55.418 54.840 -0.408 0.000 0.799 310 L CB -0.524 41.489 42.059 -0.078 0.000 0.925 310 L HN 0.167 nan 8.230 nan 0.000 0.446 311 K N 0.262 120.573 120.400 -0.148 0.000 2.442 311 K HA -0.103 4.219 4.320 0.003 0.000 0.200 311 K C -0.029 176.555 176.600 -0.027 0.000 1.045 311 K CA 0.941 57.191 56.287 -0.061 0.000 0.937 311 K CB 0.146 32.623 32.500 -0.039 0.000 0.757 311 K HN 0.372 nan 8.250 nan 0.000 0.474 312 E N -1.295 118.876 120.200 -0.047 0.000 2.407 312 E HA 0.230 4.582 4.350 0.003 0.000 0.279 312 E C -2.777 173.886 176.600 0.105 0.000 1.012 312 E CA -2.117 54.306 56.400 0.038 0.000 0.800 312 E CB 2.119 31.855 29.700 0.059 0.000 1.276 312 E HN -0.206 nan 8.360 nan 0.000 0.452 313 P HA -0.040 nan 4.420 nan 0.000 0.267 313 P C -0.727 176.673 177.300 0.165 0.000 1.200 313 P CA -0.267 62.962 63.100 0.214 0.000 0.772 313 P CB 0.443 32.221 31.700 0.129 0.000 0.855 314 V N 4.740 124.745 119.914 0.152 0.000 2.557 314 V HA -0.052 4.070 4.120 0.003 0.000 0.301 314 V C 0.230 176.290 176.094 -0.057 0.000 1.026 314 V CA 0.333 62.610 62.300 -0.039 0.000 1.137 314 V CB -0.913 30.741 31.823 -0.282 0.000 0.917 314 V HN 0.493 nan 8.190 nan 0.000 0.484 315 H N 4.910 124.009 119.070 0.048 0.000 2.822 315 H HA 0.454 5.012 4.556 0.003 0.000 0.373 315 H C 1.432 176.737 175.328 -0.038 0.000 1.223 315 H CA 0.249 56.294 56.048 -0.006 0.000 1.436 315 H CB 0.447 30.221 29.762 0.020 0.000 1.439 315 H HN 1.145 nan 8.280 nan 0.000 0.618 316 G N -0.068 108.776 108.800 0.074 0.000 2.159 316 G HA2 -0.268 3.694 3.960 0.003 0.000 0.256 316 G HA3 -0.268 3.694 3.960 0.003 0.000 0.256 316 G C -0.248 174.645 174.900 -0.012 0.000 0.977 316 G CA 0.254 45.378 45.100 0.040 0.000 0.652 316 G HN 0.492 nan 8.290 nan 0.000 0.531 317 V N 0.736 120.582 119.914 -0.113 0.000 2.347 317 V HA 0.727 4.848 4.120 0.003 0.000 0.280 317 V C -0.522 175.476 176.094 -0.160 0.000 1.021 317 V CA -0.797 61.457 62.300 -0.076 0.000 0.847 317 V CB 0.951 32.747 31.823 -0.045 0.000 0.990 317 V HN 0.237 nan 8.190 nan 0.000 0.444 318 Y N 3.032 123.393 120.300 0.101 0.000 2.479 318 Y HA 0.408 4.960 4.550 0.003 0.000 0.338 318 Y C -0.219 175.760 175.900 0.132 0.000 1.055 318 Y CA -1.533 56.652 58.100 0.142 0.000 1.023 318 Y CB 1.596 40.127 38.460 0.118 0.000 1.287 318 Y HN 0.689 nan 8.280 nan 0.000 0.447 319 Y N 3.262 123.713 120.300 0.252 0.000 2.757 319 Y HA 0.134 4.686 4.550 0.003 0.000 0.344 319 Y C 0.015 175.925 175.900 0.017 0.000 1.263 319 Y CA 0.676 58.804 58.100 0.046 0.000 1.493 319 Y CB 0.545 39.038 38.460 0.055 0.000 1.342 319 Y HN 0.607 nan 8.280 nan 0.000 0.627 320 D N 6.771 126.630 120.400 -0.902 0.000 2.473 320 D HA 0.244 4.886 4.640 0.003 0.000 0.253 320 D C -2.343 173.287 176.300 -1.116 0.000 1.233 320 D CA -1.943 51.627 54.000 -0.717 0.000 0.908 320 D CB 2.137 42.722 40.800 -0.359 0.000 1.170 320 D HN 0.312 nan 8.370 nan 0.000 0.558 321 P HA -0.152 nan 4.420 nan 0.000 0.217 321 P C 1.285 178.456 177.300 -0.216 0.000 1.148 321 P CA 1.164 64.048 63.100 -0.360 0.000 0.828 321 P CB 0.230 31.909 31.700 -0.035 0.000 0.783 322 S N -2.651 112.923 115.700 -0.211 0.000 2.603 322 S HA 0.079 4.551 4.470 0.003 0.000 0.220 322 S C 0.726 175.247 174.600 -0.131 0.000 0.967 322 S CA 0.200 58.324 58.200 -0.127 0.000 0.920 322 S CB -0.556 62.584 63.200 -0.101 0.000 0.773 322 S HN 0.083 nan 8.310 nan 0.000 0.529 323 K N 1.517 121.790 120.400 -0.211 0.000 2.166 323 K HA 0.355 4.677 4.320 0.003 0.000 0.245 323 K C -0.962 175.536 176.600 -0.169 0.000 0.967 323 K CA -0.755 55.423 56.287 -0.183 0.000 0.863 323 K CB 0.759 33.129 32.500 -0.216 0.000 1.107 323 K HN 0.224 nan 8.250 nan 0.000 0.436 324 D N 1.955 122.275 120.400 -0.134 0.000 2.351 324 D HA 0.039 4.681 4.640 0.003 0.000 0.251 324 D C -0.492 175.690 176.300 -0.197 0.000 1.137 324 D CA -0.244 53.678 54.000 -0.129 0.000 0.879 324 D CB 1.076 41.811 40.800 -0.108 0.000 1.181 324 D HN 0.024 nan 8.370 nan 0.000 0.448 325 L N 4.357 125.455 121.223 -0.209 0.000 2.278 325 L HA 0.173 4.515 4.340 0.003 0.000 0.287 325 L C -0.437 176.196 176.870 -0.395 0.000 1.072 325 L CA -0.232 54.417 54.840 -0.318 0.000 0.819 325 L CB 0.391 42.265 42.059 -0.308 0.000 1.176 325 L HN 0.222 nan 8.230 nan 0.000 0.435 326 I N 4.271 124.504 120.570 -0.561 0.000 2.566 326 I HA 0.633 4.805 4.170 0.003 0.000 0.303 326 I C 0.210 175.842 176.117 -0.809 0.000 0.983 326 I CA -0.706 60.163 61.300 -0.717 0.000 1.235 326 I CB 1.307 38.716 38.000 -0.985 0.000 1.386 326 I HN 0.688 nan 8.210 nan 0.000 0.494 327 A N 5.304 127.716 122.820 -0.679 0.000 2.547 327 A HA 0.543 4.865 4.320 0.003 0.000 0.279 327 A C -0.479 176.896 177.584 -0.348 0.000 1.088 327 A CA -0.673 51.023 52.037 -0.569 0.000 0.796 327 A CB 0.875 19.313 19.000 -0.936 0.000 1.308 327 A HN 0.791 nan 8.150 nan 0.000 0.415 328 E N 2.996 123.165 120.200 -0.052 0.000 2.207 328 E HA 0.804 5.156 4.350 0.003 0.000 0.270 328 E C -1.083 175.612 176.600 0.159 0.000 0.927 328 E CA -0.765 55.679 56.400 0.074 0.000 0.799 328 E CB 1.671 31.458 29.700 0.145 0.000 1.172 328 E HN 0.519 nan 8.360 nan 0.000 0.404 329 I N 1.278 121.961 120.570 0.188 0.000 2.603 329 I HA 0.288 4.460 4.170 0.003 0.000 0.300 329 I C -0.766 175.496 176.117 0.242 0.000 1.017 329 I CA -1.186 60.265 61.300 0.252 0.000 1.098 329 I CB 1.958 40.113 38.000 0.258 0.000 1.279 329 I HN 0.490 nan 8.210 nan 0.000 0.437 330 Q N 3.970 123.926 119.800 0.260 0.000 2.330 330 Q HA 0.350 4.692 4.340 0.003 0.000 0.269 330 Q C -0.743 175.334 176.000 0.128 0.000 1.022 330 Q CA -0.745 55.163 55.803 0.175 0.000 0.796 330 Q CB 2.433 31.251 28.738 0.134 0.000 1.271 330 Q HN 0.369 nan 8.270 nan 0.000 0.450 331 K N 2.056 122.423 120.400 -0.055 0.000 2.349 331 K HA 0.076 4.398 4.320 0.003 0.000 0.288 331 K C 0.053 176.421 176.600 -0.387 0.000 1.058 331 K CA 0.095 56.039 56.287 -0.570 0.000 0.953 331 K CB 0.678 32.797 32.500 -0.635 0.000 0.997 331 K HN 0.585 nan 8.250 nan 0.000 0.477 332 Q N 2.588 122.121 119.800 -0.445 0.000 2.319 332 Q HA 0.135 4.477 4.340 0.003 0.000 0.209 332 Q C 0.474 176.334 176.000 -0.233 0.000 0.884 332 Q CA 0.535 56.199 55.803 -0.233 0.000 0.938 332 Q CB 1.045 29.715 28.738 -0.113 0.000 1.098 332 Q HN 1.027 nan 8.270 nan 0.000 0.517 333 G N 1.403 109.995 108.800 -0.346 0.000 2.746 333 G HA2 -0.284 3.678 3.960 0.003 0.000 0.685 333 G HA3 -0.284 3.678 3.960 0.003 0.000 0.685 333 G C -0.271 174.542 174.900 -0.146 0.000 1.350 333 G CA -0.093 44.874 45.100 -0.221 0.000 0.837 333 G HN 0.221 nan 8.290 nan 0.000 0.564 334 Q N -1.216 118.536 119.800 -0.080 0.000 2.480 334 Q HA -0.204 4.138 4.340 0.003 0.000 0.265 334 Q C 1.782 177.786 176.000 0.005 0.000 1.072 334 Q CA 2.465 58.251 55.803 -0.028 0.000 1.018 334 Q CB -1.451 27.271 28.738 -0.026 0.000 1.433 334 Q HN 2.881 nan 8.270 nan 0.000 0.513 335 G N -0.898 107.908 108.800 0.010 0.000 2.184 335 G HA2 -0.353 3.609 3.960 0.003 0.000 0.264 335 G HA3 -0.353 3.609 3.960 0.003 0.000 0.264 335 G C -0.025 175.000 174.900 0.208 0.000 0.975 335 G CA 0.730 45.923 45.100 0.155 0.000 0.642 335 G HN 0.375 nan 8.290 nan 0.000 0.536 336 Q N -1.052 118.753 119.800 0.008 0.000 2.259 336 Q HA 0.652 4.994 4.340 0.003 0.000 0.246 336 Q C -0.435 175.514 176.000 -0.084 0.000 0.920 336 Q CA 0.010 55.864 55.803 0.085 0.000 0.895 336 Q CB 0.720 29.476 28.738 0.031 0.000 1.220 336 Q HN 0.451 nan 8.270 nan 0.000 0.439 337 W N -0.116 121.298 121.300 0.190 0.000 3.107 337 W HA 0.587 5.249 4.660 0.003 0.000 0.331 337 W C -0.841 175.802 176.519 0.207 0.000 1.204 337 W CA -0.648 56.814 57.345 0.194 0.000 1.184 337 W CB 1.624 31.220 29.460 0.226 0.000 1.421 337 W HN 0.581 nan 8.180 nan 0.000 0.544 338 T N -0.448 114.343 114.554 0.394 0.000 2.909 338 T HA 0.798 5.150 4.350 0.003 0.000 0.299 338 T C -1.307 173.571 174.700 0.297 0.000 1.073 338 T CA -0.731 61.533 62.100 0.272 0.000 0.999 338 T CB 1.875 70.823 68.868 0.133 0.000 1.098 338 T HN 0.543 nan 8.240 nan 0.000 0.477 339 Y N -0.254 120.057 120.300 0.020 0.000 2.644 339 Y HA 0.863 5.415 4.550 0.003 0.000 0.338 339 Y C -1.593 174.244 175.900 -0.105 0.000 1.119 339 Y CA -1.458 56.637 58.100 -0.010 0.000 1.060 339 Y CB 1.470 39.952 38.460 0.037 0.000 1.294 339 Y HN 0.682 nan 8.280 nan 0.000 0.472 340 Q N 1.592 121.404 119.800 0.019 0.000 2.295 340 Q HA 0.615 4.957 4.340 0.003 0.000 0.268 340 Q C -1.676 174.419 176.000 0.159 0.000 1.010 340 Q CA -0.452 55.330 55.803 -0.035 0.000 0.856 340 Q CB 3.066 31.765 28.738 -0.065 0.000 1.349 340 Q HN 0.752 nan 8.270 nan 0.000 0.412 341 I N 3.542 124.186 120.570 0.123 0.000 2.404 341 I HA 0.668 4.839 4.170 0.003 0.000 0.293 341 I C -0.794 175.348 176.117 0.041 0.000 0.992 341 I CA -0.931 60.349 61.300 -0.035 0.000 1.149 341 I CB 0.727 38.722 38.000 -0.008 0.000 1.315 341 I HN 0.722 nan 8.210 nan 0.000 0.446 342 Y N 3.160 123.360 120.300 -0.167 0.000 2.958 342 Y HA 0.508 5.059 4.550 0.003 0.000 0.315 342 Y C -0.292 175.493 175.900 -0.191 0.000 1.541 342 Y CA -0.765 57.242 58.100 -0.155 0.000 1.087 342 Y CB 0.910 39.298 38.460 -0.120 0.000 1.593 342 Y HN 0.419 nan 8.280 nan 0.000 0.446 343 Q N -1.033 118.795 119.800 0.046 0.000 2.451 343 Q HA 0.178 4.520 4.340 0.003 0.000 0.216 343 Q C -0.851 175.196 176.000 0.079 0.000 0.746 343 Q CA -0.121 55.636 55.803 -0.077 0.000 0.940 343 Q CB 1.119 29.767 28.738 -0.150 0.000 1.311 343 Q HN 0.576 nan 8.270 nan 0.000 0.481 344 E N 2.220 122.482 120.200 0.103 0.000 2.197 344 E HA 0.271 4.623 4.350 0.003 0.000 0.281 344 E C -2.612 173.990 176.600 0.004 0.000 0.995 344 E CA -2.429 53.996 56.400 0.041 0.000 0.808 344 E CB 1.228 30.929 29.700 0.001 0.000 1.093 344 E HN -0.139 nan 8.360 nan 0.000 0.394 345 P HA 0.024 nan 4.420 nan 0.000 0.266 345 P C -0.515 176.493 177.300 -0.486 0.000 1.195 345 P CA 0.299 63.074 63.100 -0.542 0.000 0.768 345 P CB 0.180 31.570 31.700 -0.516 0.000 0.838 346 F N -0.184 119.513 119.950 -0.421 0.000 2.705 346 F HA -0.234 4.294 4.527 0.003 0.000 0.413 346 F C 0.702 176.354 175.800 -0.246 0.000 0.588 346 F CA 1.060 58.856 58.000 -0.339 0.000 1.187 346 F CB -1.613 37.164 39.000 -0.371 0.000 1.737 346 F HN 0.307 nan 8.300 nan 0.000 0.285 347 K N 2.030 122.384 120.400 -0.077 0.000 2.385 347 K HA 0.293 4.615 4.320 0.003 0.000 0.229 347 K C -0.149 176.469 176.600 0.030 0.000 1.089 347 K CA -0.187 56.086 56.287 -0.023 0.000 1.060 347 K CB 0.042 32.536 32.500 -0.009 0.000 1.698 347 K HN 0.108 nan 8.250 nan 0.000 0.469 348 N N 2.309 121.032 118.700 0.038 0.000 2.470 348 N HA 0.102 4.844 4.740 0.003 0.000 0.268 348 N C 1.189 176.766 175.510 0.112 0.000 1.136 348 N CA -0.073 53.041 53.050 0.106 0.000 0.961 348 N CB 1.270 39.816 38.487 0.099 0.000 1.067 348 N HN 0.273 nan 8.380 nan 0.000 0.468 349 L N 1.315 122.622 121.223 0.139 0.000 2.341 349 L HA 0.102 4.444 4.340 0.003 0.000 0.214 349 L C 0.936 177.957 176.870 0.252 0.000 1.115 349 L CA 0.802 55.764 54.840 0.202 0.000 0.820 349 L CB 0.020 42.193 42.059 0.190 0.000 0.944 349 L HN 0.506 nan 8.230 nan 0.000 0.452 350 K N -0.435 120.078 120.400 0.188 0.000 2.587 350 K HA 0.368 4.689 4.320 0.003 0.000 0.276 350 K C -1.373 175.217 176.600 -0.017 0.000 0.956 350 K CA -0.499 55.868 56.287 0.133 0.000 0.857 350 K CB 1.940 34.571 32.500 0.219 0.000 1.431 350 K HN -0.118 nan 8.250 nan 0.000 0.420 351 T N -0.436 114.038 114.554 -0.134 0.000 2.952 351 T HA 0.805 5.157 4.350 0.003 0.000 0.305 351 T C -0.317 174.091 174.700 -0.488 0.000 1.064 351 T CA -0.373 61.508 62.100 -0.364 0.000 1.008 351 T CB 1.693 70.453 68.868 -0.180 0.000 1.078 351 T HN 0.756 nan 8.240 nan 0.000 0.459 352 G N 1.118 109.347 108.800 -0.953 0.000 2.749 352 G HA2 0.727 4.689 3.960 0.003 0.000 0.300 352 G HA3 0.727 4.689 3.960 0.003 0.000 0.300 352 G C -1.903 172.877 174.900 -0.200 0.000 1.352 352 G CA -1.088 43.687 45.100 -0.542 0.000 0.789 352 G HN 0.889 nan 8.290 nan 0.000 0.509 353 K N -1.439 119.062 120.400 0.169 0.000 2.482 353 K HA 0.682 5.004 4.320 0.003 0.000 0.257 353 K C -2.216 174.630 176.600 0.411 0.000 0.969 353 K CA -0.927 55.531 56.287 0.285 0.000 0.842 353 K CB 2.600 35.197 32.500 0.160 0.000 1.359 353 K HN 0.566 nan 8.250 nan 0.000 0.441 354 Y N 0.806 121.277 120.300 0.286 0.000 2.477 354 Y HA 0.661 5.212 4.550 0.003 0.000 0.347 354 Y C -1.740 174.319 175.900 0.266 0.000 0.981 354 Y CA -0.546 57.695 58.100 0.235 0.000 1.033 354 Y CB 2.426 40.995 38.460 0.182 0.000 1.245 354 Y HN 0.681 nan 8.280 nan 0.000 0.455 355 A N 6.621 129.244 122.820 -0.329 0.000 2.332 355 A HA 0.524 4.846 4.320 0.003 0.000 0.300 355 A C -0.879 176.443 177.584 -0.436 0.000 1.153 355 A CA -1.047 50.895 52.037 -0.159 0.000 0.764 355 A CB 0.424 19.369 19.000 -0.092 0.000 1.174 355 A HN 0.909 nan 8.150 nan 0.000 0.467 356 R N 2.610 123.071 120.500 -0.065 0.000 2.505 356 R HA 0.059 4.401 4.340 0.003 0.000 0.274 356 R C -0.430 175.818 176.300 -0.087 0.000 0.955 356 R CA 0.460 56.582 56.100 0.037 0.000 1.109 356 R CB -0.231 30.209 30.300 0.232 0.000 0.890 356 R HN 0.607 nan 8.270 nan 0.000 0.415 357 M N 3.731 123.309 119.600 -0.037 0.000 2.239 357 M HA 0.063 4.545 4.480 0.003 0.000 0.348 357 M C 0.814 177.094 176.300 -0.034 0.000 1.239 357 M CA -0.151 55.127 55.300 -0.037 0.000 1.114 357 M CB 0.739 33.352 32.600 0.022 0.000 1.641 357 M HN 0.565 nan 8.290 nan 0.000 0.453 358 R N 2.915 123.384 120.500 -0.053 0.000 3.072 358 R HA 0.084 4.425 4.340 0.003 0.000 0.220 358 R C 0.375 176.594 176.300 -0.135 0.000 1.627 358 R CA 0.759 56.810 56.100 -0.082 0.000 1.079 358 R CB -1.401 28.861 30.300 -0.064 0.000 1.217 358 R HN 1.035 nan 8.270 nan 0.000 0.615 359 G N 0.503 109.187 108.800 -0.193 0.000 3.953 359 G HA2 -0.076 3.886 3.960 0.003 0.000 0.175 359 G HA3 -0.076 3.886 3.960 0.003 0.000 0.175 359 G C 0.806 175.600 174.900 -0.177 0.000 0.875 359 G CA -0.010 44.933 45.100 -0.262 0.000 0.908 359 G HN 0.529 nan 8.290 nan 0.000 0.367 360 A N 1.581 124.397 122.820 -0.007 0.000 2.172 360 A HA 0.172 4.494 4.320 0.003 0.000 0.216 360 A C 1.632 179.371 177.584 0.259 0.000 1.154 360 A CA 1.795 53.903 52.037 0.117 0.000 0.701 360 A CB -1.267 17.799 19.000 0.111 0.000 0.789 360 A HN 0.975 nan 8.150 nan 0.000 0.465 361 H N -0.945 118.157 119.070 0.053 0.000 1.513 361 H HA -0.281 4.277 4.556 0.004 0.000 0.099 361 H C 1.055 176.412 175.328 0.049 0.000 1.090 361 H CA 1.583 57.661 56.048 0.051 0.000 1.885 361 H CB -1.335 28.446 29.762 0.033 0.000 2.244 361 H HN 0.248 nan 8.280 nan 0.000 0.960 362 T N 1.183 115.710 114.554 -0.045 0.000 3.439 362 T HA 0.035 4.387 4.350 0.003 0.000 0.251 362 T C 0.383 175.062 174.700 -0.034 0.000 1.108 362 T CA 0.521 62.557 62.100 -0.107 0.000 0.982 362 T CB -0.509 68.196 68.868 -0.273 0.000 1.024 362 T HN 0.345 nan 8.240 nan 0.000 0.573 363 N N 1.100 119.824 118.700 0.041 0.000 2.577 363 N HA 0.180 4.921 4.740 0.003 0.000 0.275 363 N C -0.315 175.220 175.510 0.042 0.000 1.091 363 N CA -0.407 52.635 53.050 -0.012 0.000 0.843 363 N CB 1.517 39.943 38.487 -0.102 0.000 1.295 363 N HN -0.186 nan 8.380 nan 0.000 0.530 364 D N 1.794 122.268 120.400 0.123 0.000 2.178 364 D HA -0.068 4.574 4.640 0.003 0.000 0.202 364 D C 1.786 178.171 176.300 0.142 0.000 0.974 364 D CA 0.967 55.152 54.000 0.309 0.000 0.841 364 D CB 0.502 41.539 40.800 0.395 0.000 0.953 364 D HN 0.363 nan 8.370 nan 0.000 0.478 365 V N 0.864 120.792 119.914 0.023 0.000 2.407 365 V HA -0.217 3.905 4.120 0.003 0.000 0.248 365 V C 2.401 178.339 176.094 -0.260 0.000 1.055 365 V CA 1.440 63.724 62.300 -0.026 0.000 1.049 365 V CB -0.411 31.407 31.823 -0.010 0.000 0.662 365 V HN 0.158 nan 8.190 nan 0.000 0.455 366 K N -0.104 119.984 120.400 -0.521 0.000 2.025 366 K HA -0.199 4.123 4.320 0.003 0.000 0.207 366 K C 2.332 178.787 176.600 -0.242 0.000 1.049 366 K CA 1.520 57.464 56.287 -0.573 0.000 0.933 366 K CB -0.101 32.074 32.500 -0.541 0.000 0.714 366 K HN 0.530 nan 8.250 nan 0.000 0.438 367 Q N 0.675 120.367 119.800 -0.180 0.000 2.061 367 Q HA -0.168 4.174 4.340 0.003 0.000 0.204 367 Q C 2.222 177.764 176.000 -0.763 0.000 0.984 367 Q CA 1.513 57.154 55.803 -0.268 0.000 0.846 367 Q CB -0.149 28.595 28.738 0.010 0.000 0.902 367 Q HN 0.339 nan 8.270 nan 0.000 0.421 368 L N 0.848 121.626 121.223 -0.742 0.000 2.079 368 L HA -0.194 4.148 4.340 0.003 0.000 0.210 368 L C 2.480 179.185 176.870 -0.275 0.000 1.081 368 L CA 1.872 56.299 54.840 -0.687 0.000 0.752 368 L CB -0.650 41.278 42.059 -0.218 0.000 0.896 368 L HN 0.524 nan 8.230 nan 0.000 0.433 369 T N -3.730 110.804 114.554 -0.033 0.000 2.732 369 T HA -0.178 4.174 4.350 0.003 0.000 0.261 369 T C 1.574 176.229 174.700 -0.074 0.000 1.040 369 T CA 1.000 63.209 62.100 0.181 0.000 1.145 369 T CB -0.391 68.630 68.868 0.255 0.000 0.866 369 T HN 0.351 nan 8.240 nan 0.000 0.427 370 E N 1.897 121.984 120.200 -0.187 0.000 2.049 370 E HA -0.083 4.269 4.350 0.003 0.000 0.198 370 E C 2.683 179.024 176.600 -0.431 0.000 1.007 370 E CA 1.166 57.436 56.400 -0.217 0.000 0.809 370 E CB -0.499 29.159 29.700 -0.069 0.000 0.749 370 E HN 0.633 nan 8.360 nan 0.000 0.450 371 A N 1.009 123.311 122.820 -0.863 0.000 1.873 371 A HA -0.218 4.104 4.320 0.003 0.000 0.218 371 A C 2.570 179.856 177.584 -0.496 0.000 1.193 371 A CA 1.781 53.234 52.037 -0.973 0.000 0.629 371 A CB -1.012 17.310 19.000 -1.131 0.000 0.826 371 A HN 0.144 nan 8.150 nan 0.000 0.447 372 V N -0.004 119.657 119.914 -0.423 0.000 2.282 372 V HA -0.370 3.752 4.120 0.003 0.000 0.249 372 V C 2.699 178.671 176.094 -0.202 0.000 1.057 372 V CA 2.472 64.491 62.300 -0.469 0.000 1.032 372 V CB -1.006 30.532 31.823 -0.475 0.000 0.645 372 V HN 0.675 nan 8.190 nan 0.000 0.447 373 Q N -0.236 119.471 119.800 -0.155 0.000 2.079 373 Q HA -0.246 4.096 4.340 0.003 0.000 0.200 373 Q C 2.329 178.347 176.000 0.030 0.000 0.974 373 Q CA 1.823 57.599 55.803 -0.045 0.000 0.840 373 Q CB -0.274 28.278 28.738 -0.310 0.000 0.898 373 Q HN 0.670 nan 8.270 nan 0.000 0.430 374 K N 1.357 121.706 120.400 -0.085 0.000 2.001 374 K HA -0.216 4.106 4.320 0.003 0.000 0.214 374 K C 1.948 178.447 176.600 -0.168 0.000 1.050 374 K CA 1.739 57.971 56.287 -0.092 0.000 0.934 374 K CB -0.278 32.160 32.500 -0.103 0.000 0.718 374 K HN 0.115 nan 8.250 nan 0.000 0.443 375 I N 1.329 121.763 120.570 -0.228 0.000 2.151 375 I HA -0.311 3.860 4.170 0.003 0.000 0.243 375 I C 2.292 178.373 176.117 -0.060 0.000 1.080 375 I CA 1.946 63.099 61.300 -0.244 0.000 1.339 375 I CB -0.789 37.117 38.000 -0.156 0.000 1.039 375 I HN 0.343 nan 8.210 nan 0.000 0.409 376 T N -0.296 114.326 114.554 0.114 0.000 2.759 376 T HA -0.210 4.142 4.350 0.003 0.000 0.269 376 T C 1.967 176.547 174.700 -0.199 0.000 1.042 376 T CA 2.058 64.173 62.100 0.024 0.000 1.140 376 T CB -0.831 68.056 68.868 0.032 0.000 0.864 376 T HN 0.627 nan 8.240 nan 0.000 0.455 377 T N 1.214 115.709 114.554 -0.097 0.000 2.737 377 T HA -0.080 4.271 4.350 0.003 0.000 0.265 377 T C 1.786 176.339 174.700 -0.245 0.000 1.038 377 T CA 1.205 63.225 62.100 -0.134 0.000 1.144 377 T CB -0.503 68.390 68.868 0.041 0.000 0.866 377 T HN 0.471 nan 8.240 nan 0.000 0.434 378 E N 1.364 121.356 120.200 -0.347 0.000 2.114 378 E HA -0.150 4.202 4.350 0.003 0.000 0.199 378 E C 2.619 179.019 176.600 -0.334 0.000 1.008 378 E CA 1.649 57.665 56.400 -0.640 0.000 0.810 378 E CB -0.324 28.875 29.700 -0.836 0.000 0.739 378 E HN 0.574 nan 8.360 nan 0.000 0.456 379 S N 0.967 116.552 115.700 -0.191 0.000 2.354 379 S HA -0.185 4.287 4.470 0.003 0.000 0.219 379 S C 2.096 176.603 174.600 -0.155 0.000 1.035 379 S CA 1.102 59.300 58.200 -0.004 0.000 1.037 379 S CB -0.384 62.822 63.200 0.010 0.000 0.956 379 S HN 0.188 nan 8.310 nan 0.000 0.428 380 I N 1.547 121.936 120.570 -0.300 0.000 2.068 380 I HA -0.240 3.932 4.170 0.003 0.000 0.238 380 I C 2.260 178.195 176.117 -0.303 0.000 1.046 380 I CA 1.280 62.346 61.300 -0.389 0.000 1.306 380 I CB -0.825 36.826 38.000 -0.581 0.000 1.023 380 I HN 0.126 nan 8.210 nan 0.000 0.399 381 V N 0.990 120.736 119.914 -0.280 0.000 2.439 381 V HA -0.303 3.819 4.120 0.003 0.000 0.253 381 V C 2.105 178.105 176.094 -0.157 0.000 1.074 381 V CA 2.089 64.299 62.300 -0.150 0.000 1.076 381 V CB -0.570 31.292 31.823 0.064 0.000 0.664 381 V HN 0.390 nan 8.190 nan 0.000 0.461 382 I N -2.529 117.782 120.570 -0.433 0.000 2.628 382 I HA -0.030 4.141 4.170 0.003 0.000 0.255 382 I C 1.783 177.120 176.117 -1.301 0.000 1.119 382 I CA 0.987 61.767 61.300 -0.866 0.000 1.448 382 I CB -0.069 37.054 38.000 -1.462 0.000 1.133 382 I HN 0.350 nan 8.210 nan 0.000 0.438 383 W N 0.428 121.247 121.300 -0.801 0.000 2.534 383 W HA 0.399 5.060 4.660 0.003 0.000 0.339 383 W C 1.249 177.309 176.519 -0.766 0.000 0.961 383 W CA 0.342 57.124 57.345 -0.939 0.000 1.545 383 W CB 0.036 28.936 29.460 -0.933 0.000 1.104 383 W HN 0.285 nan 8.180 nan 0.000 0.538 384 G N 2.703 111.162 108.800 -0.568 0.000 2.168 384 G HA2 -0.329 3.632 3.960 0.003 0.000 0.257 384 G HA3 -0.329 3.632 3.960 0.003 0.000 0.257 384 G C 0.156 175.151 174.900 0.159 0.000 0.997 384 G CA 1.125 46.229 45.100 0.007 0.000 0.708 384 G HN 0.386 nan 8.290 nan 0.000 0.520 385 K N -1.001 119.383 120.400 -0.026 0.000 2.477 385 K HA 0.747 5.069 4.320 0.003 0.000 0.255 385 K C -0.055 176.459 176.600 -0.143 0.000 0.952 385 K CA -0.391 55.913 56.287 0.027 0.000 0.826 385 K CB 1.371 33.957 32.500 0.144 0.000 1.331 385 K HN 0.340 nan 8.250 nan 0.000 0.437 386 T N -0.204 114.283 114.554 -0.110 0.000 2.909 386 T HA 0.445 4.797 4.350 0.003 0.000 0.289 386 T C -2.007 172.660 174.700 -0.055 0.000 1.005 386 T CA -1.429 60.595 62.100 -0.127 0.000 1.084 386 T CB 0.889 69.722 68.868 -0.059 0.000 0.975 386 T HN 0.514 nan 8.240 nan 0.000 0.509 387 P HA 0.351 nan 4.420 nan 0.000 0.281 387 P C -0.893 176.307 177.300 -0.166 0.000 1.281 387 P CA -0.827 62.131 63.100 -0.237 0.000 0.811 387 P CB 0.810 32.227 31.700 -0.471 0.000 1.154 388 K N 1.193 121.447 120.400 -0.242 0.000 2.240 388 K HA 0.344 4.666 4.320 0.003 0.000 0.271 388 K C -0.935 175.541 176.600 -0.208 0.000 1.018 388 K CA -0.672 55.546 56.287 -0.116 0.000 0.874 388 K CB -0.139 32.283 32.500 -0.129 0.000 1.098 388 K HN 0.296 nan 8.250 nan 0.000 0.458 389 F N 2.587 122.483 119.950 -0.090 0.000 2.375 389 F HA 0.314 4.843 4.527 0.003 0.000 0.333 389 F C 0.777 176.477 175.800 -0.168 0.000 1.104 389 F CA -0.219 57.709 58.000 -0.121 0.000 1.149 389 F CB 1.002 39.930 39.000 -0.120 0.000 1.190 389 F HN 0.189 nan 8.300 nan 0.000 0.533 390 K N 4.470 124.883 120.400 0.021 0.000 2.464 390 K HA 0.488 4.810 4.320 0.003 0.000 0.252 390 K C -1.280 175.316 176.600 -0.006 0.000 1.000 390 K CA -0.326 55.946 56.287 -0.024 0.000 0.951 390 K CB 1.127 33.632 32.500 0.008 0.000 1.183 390 K HN 0.463 nan 8.250 nan 0.000 0.445 391 L N 4.754 125.903 121.223 -0.122 0.000 2.289 391 L HA 0.378 4.720 4.340 0.003 0.000 0.285 391 L C -1.889 174.989 176.870 0.014 0.000 1.049 391 L CA -2.008 52.746 54.840 -0.144 0.000 0.804 391 L CB 1.121 42.877 42.059 -0.505 0.000 1.195 391 L HN 0.387 nan 8.230 nan 0.000 0.428 392 P HA 0.295 nan 4.420 nan 0.000 0.219 392 P C -0.674 176.719 177.300 0.155 0.000 1.832 392 P CA 0.169 63.348 63.100 0.131 0.000 1.014 392 P CB 0.554 32.349 31.700 0.158 0.000 1.939 393 I N -0.768 119.890 120.570 0.148 0.000 2.918 393 I HA 0.268 4.439 4.170 0.003 0.000 0.301 393 I C -1.125 175.052 176.117 0.101 0.000 1.312 393 I CA -1.093 60.303 61.300 0.159 0.000 1.007 393 I CB 3.051 41.176 38.000 0.207 0.000 1.281 393 I HN -0.111 nan 8.210 nan 0.000 0.440 394 Q N 5.302 125.118 119.800 0.026 0.000 2.286 394 Q HA 0.132 4.474 4.340 0.003 0.000 0.257 394 Q C 0.882 176.651 176.000 -0.385 0.000 0.941 394 Q CA -0.028 55.706 55.803 -0.114 0.000 0.912 394 Q CB 1.471 30.178 28.738 -0.052 0.000 1.192 394 Q HN 0.656 nan 8.270 nan 0.000 0.410 395 K N 3.283 123.168 120.400 -0.859 0.000 2.097 395 K HA -0.314 4.008 4.320 0.003 0.000 0.214 395 K C 0.937 177.139 176.600 -0.663 0.000 1.052 395 K CA 2.390 57.731 56.287 -1.577 0.000 0.932 395 K CB 0.191 32.049 32.500 -1.070 0.000 0.716 395 K HN 0.619 nan 8.250 nan 0.000 0.455 396 E N -0.357 119.619 120.200 -0.372 0.000 2.150 396 E HA -0.099 4.252 4.350 0.003 0.000 0.193 396 E C 1.876 178.344 176.600 -0.221 0.000 0.985 396 E CA 1.862 58.115 56.400 -0.244 0.000 0.814 396 E CB -0.093 29.504 29.700 -0.172 0.000 0.752 396 E HN 0.493 nan 8.360 nan 0.000 0.466 397 T N -0.354 114.130 114.554 -0.118 0.000 2.896 397 T HA -0.116 4.236 4.350 0.003 0.000 0.263 397 T C 1.441 176.194 174.700 0.087 0.000 1.050 397 T CA 0.706 62.816 62.100 0.017 0.000 1.140 397 T CB -0.368 68.615 68.868 0.191 0.000 0.877 397 T HN 0.370 nan 8.240 nan 0.000 0.457 398 W N 2.470 123.696 121.300 -0.124 0.000 2.378 398 W HA -0.110 4.551 4.660 0.002 0.000 0.313 398 W C 1.771 178.302 176.519 0.021 0.000 1.197 398 W CA 1.258 58.551 57.345 -0.086 0.000 1.304 398 W CB -0.180 29.170 29.460 -0.185 0.000 1.148 398 W HN 0.349 nan 8.180 nan 0.000 0.494 399 E N -0.377 119.761 120.200 -0.103 0.000 2.219 399 E HA -0.214 4.138 4.350 0.003 0.000 0.198 399 E C 1.976 178.475 176.600 -0.169 0.000 0.998 399 E CA 2.076 58.399 56.400 -0.128 0.000 0.818 399 E CB -0.292 29.255 29.700 -0.255 0.000 0.741 399 E HN 0.221 nan 8.360 nan 0.000 0.477 400 T N -0.538 113.820 114.554 -0.325 0.000 2.852 400 T HA -0.061 4.291 4.350 0.003 0.000 0.256 400 T C 0.961 175.344 174.700 -0.528 0.000 1.038 400 T CA 0.714 62.459 62.100 -0.592 0.000 1.141 400 T CB 0.018 68.162 68.868 -1.207 0.000 0.869 400 T HN 0.322 nan 8.240 nan 0.000 0.439 401 W N 0.654 121.914 121.300 -0.066 0.000 3.008 401 W HA 0.284 4.945 4.660 0.002 0.000 0.355 401 W C 1.735 178.208 176.519 -0.076 0.000 1.095 401 W CA -1.124 56.197 57.345 -0.040 0.000 1.738 401 W CB -0.560 28.965 29.460 0.110 0.000 1.091 401 W HN 0.420 nan 8.180 nan 0.000 0.574 402 W N 1.820 122.921 121.300 -0.333 0.000 2.342 402 W HA -0.198 4.463 4.660 0.002 0.000 0.297 402 W C 1.390 177.801 176.519 -0.181 0.000 1.213 402 W CA 2.148 59.152 57.345 -0.568 0.000 1.251 402 W CB -1.935 26.530 29.460 -1.659 0.000 1.136 402 W HN -0.142 nan 8.180 nan 0.000 0.526 403 T N -1.133 112.788 114.554 -1.055 0.000 3.163 403 T HA -0.064 4.288 4.350 0.003 0.000 0.260 403 T C 1.232 175.749 174.700 -0.304 0.000 1.156 403 T CA 1.298 62.867 62.100 -0.885 0.000 1.072 403 T CB -0.376 67.827 68.868 -1.108 0.000 0.937 403 T HN 0.302 nan 8.240 nan 0.000 0.528 404 E N -0.358 119.704 120.200 -0.229 0.000 2.478 404 E HA 0.105 4.457 4.350 0.003 0.000 0.194 404 E C 0.340 176.582 176.600 -0.597 0.000 1.045 404 E CA 0.352 56.527 56.400 -0.375 0.000 0.868 404 E CB 0.155 29.567 29.700 -0.480 0.000 0.885 404 E HN 0.745 nan 8.360 nan 0.000 0.505 405 Y N -2.125 118.203 120.300 0.046 0.000 2.448 405 Y HA 0.124 4.675 4.550 0.003 0.000 0.257 405 Y C 0.575 176.530 175.900 0.091 0.000 1.089 405 Y CA -0.917 57.215 58.100 0.053 0.000 1.245 405 Y CB 0.186 38.675 38.460 0.049 0.000 1.282 405 Y HN 0.081 nan 8.280 nan 0.000 0.529 406 W N 3.577 124.914 121.300 0.062 0.000 2.209 406 W HA -0.002 4.659 4.660 0.002 0.000 0.344 406 W C 0.315 176.832 176.519 -0.003 0.000 1.285 406 W CA 1.049 58.434 57.345 0.068 0.000 1.267 406 W CB 1.005 30.506 29.460 0.068 0.000 1.167 406 W HN 0.250 nan 8.180 nan 0.000 0.574 407 Q N 3.032 122.503 119.800 -0.547 0.000 2.459 407 Q HA 0.117 4.459 4.340 0.003 0.000 0.260 407 Q C 0.535 176.244 176.000 -0.485 0.000 0.828 407 Q CA 0.017 55.599 55.803 -0.369 0.000 0.987 407 Q CB 0.280 28.842 28.738 -0.293 0.000 1.216 407 Q HN 0.476 nan 8.270 nan 0.000 0.558 408 A N 1.902 124.120 122.820 -1.004 0.000 2.498 408 A HA 0.132 4.454 4.320 0.003 0.000 0.239 408 A C 1.345 178.649 177.584 -0.467 0.000 1.068 408 A CA 0.771 52.175 52.037 -1.055 0.000 0.766 408 A CB 0.192 17.867 19.000 -2.209 0.000 1.003 408 A HN 0.360 nan 8.150 nan 0.000 0.497 409 T N 0.114 114.371 114.554 -0.495 0.000 3.072 409 T HA 0.007 4.359 4.350 0.003 0.000 0.266 409 T C 0.537 175.329 174.700 0.153 0.000 1.127 409 T CA 0.725 62.785 62.100 -0.067 0.000 1.107 409 T CB -0.423 68.452 68.868 0.011 0.000 0.910 409 T HN 0.694 nan 8.240 nan 0.000 0.513 410 W N 0.255 121.864 121.300 0.515 0.000 2.671 410 W HA 0.747 5.408 4.660 0.003 0.000 0.360 410 W C -1.022 175.877 176.519 0.634 0.000 1.128 410 W CA -1.869 55.779 57.345 0.506 0.000 1.184 410 W CB 0.706 30.465 29.460 0.499 0.000 1.415 410 W HN -0.100 nan 8.180 nan 0.000 0.604 411 I N 1.900 122.977 120.570 0.846 0.000 2.478 411 I HA 0.249 4.421 4.170 0.003 0.000 0.287 411 I C -2.380 173.928 176.117 0.318 0.000 1.042 411 I CA -2.224 59.374 61.300 0.497 0.000 1.067 411 I CB 2.008 40.083 38.000 0.124 0.000 1.233 411 I HN -0.102 nan 8.210 nan 0.000 0.431 412 P HA 0.191 nan 4.420 nan 0.000 0.274 412 P C -0.624 176.562 177.300 -0.190 0.000 1.256 412 P CA -0.513 62.710 63.100 0.206 0.000 0.795 412 P CB 0.631 32.608 31.700 0.461 0.000 1.038 413 E N 0.381 120.538 120.200 -0.072 0.000 2.366 413 E HA 0.304 4.655 4.350 0.003 0.000 0.266 413 E C -0.780 175.758 176.600 -0.104 0.000 1.051 413 E CA 0.190 56.462 56.400 -0.214 0.000 0.884 413 E CB 0.452 30.105 29.700 -0.078 0.000 1.006 413 E HN 0.428 nan 8.360 nan 0.000 0.417 414 W N 0.697 121.895 121.300 -0.170 0.000 3.363 414 W HA 0.445 5.107 4.660 0.004 0.000 0.306 414 W C -0.975 175.203 176.519 -0.569 0.000 1.253 414 W CA -1.012 56.113 57.345 -0.367 0.000 1.195 414 W CB -0.158 28.968 29.460 -0.556 0.000 1.366 414 W HN 0.460 nan 8.180 nan 0.000 0.551 415 E N 0.993 120.989 120.200 -0.341 0.000 2.378 415 E HA 0.824 5.176 4.350 0.003 0.000 0.265 415 E C -1.722 174.453 176.600 -0.708 0.000 0.932 415 E CA -1.120 55.014 56.400 -0.443 0.000 0.795 415 E CB 2.484 32.099 29.700 -0.142 0.000 1.296 415 E HN 0.266 nan 8.360 nan 0.000 0.438 416 F N 0.457 120.399 119.950 -0.013 0.000 2.495 416 F HA 0.547 5.076 4.527 0.004 0.000 0.327 416 F C 0.034 175.828 175.800 -0.009 0.000 1.103 416 F CA -0.797 57.172 58.000 -0.050 0.000 0.949 416 F CB 2.054 41.020 39.000 -0.058 0.000 1.142 416 F HN 0.477 nan 8.300 nan 0.000 0.457 417 V N -0.509 119.496 119.914 0.152 0.000 3.156 417 V HA 0.583 4.704 4.120 0.003 0.000 0.310 417 V C -1.216 174.937 176.094 0.098 0.000 1.234 417 V CA -1.041 61.324 62.300 0.107 0.000 1.065 417 V CB 2.069 33.938 31.823 0.077 0.000 1.088 417 V HN 0.850 nan 8.190 nan 0.000 0.451 418 N N 0.367 119.116 118.700 0.081 0.000 2.518 418 N HA 0.233 4.975 4.740 0.003 0.000 0.254 418 N C -0.472 175.078 175.510 0.067 0.000 0.979 418 N CA -0.342 52.749 53.050 0.069 0.000 0.930 418 N CB 1.488 40.011 38.487 0.059 0.000 1.152 418 N HN 0.842 nan 8.380 nan 0.000 0.505 419 T N 4.584 119.177 114.554 0.066 0.000 2.738 419 T HA 0.066 4.418 4.350 0.003 0.000 0.277 419 T C -2.291 172.439 174.700 0.049 0.000 0.981 419 T CA -0.129 62.009 62.100 0.064 0.000 1.211 419 T CB 0.290 69.190 68.868 0.053 0.000 0.932 419 T HN 0.478 nan 8.240 nan 0.000 0.522 420 P HA 0.177 nan 4.420 nan 0.000 0.271 420 P C -1.753 175.544 177.300 -0.004 0.000 1.220 420 P CA -1.400 61.732 63.100 0.052 0.000 0.768 420 P CB 0.491 32.255 31.700 0.107 0.000 0.848 421 P HA -0.199 nan 4.420 nan 0.000 0.218 421 P C 0.785 178.008 177.300 -0.128 0.000 1.150 421 P CA 1.417 64.486 63.100 -0.051 0.000 0.841 421 P CB -0.020 31.666 31.700 -0.023 0.000 0.784 422 L N -2.508 118.582 121.223 -0.222 0.000 2.357 422 L HA -0.015 4.327 4.340 0.003 0.000 0.211 422 L C 2.255 178.578 176.870 -0.912 0.000 1.075 422 L CA 0.551 55.103 54.840 -0.480 0.000 0.830 422 L CB -0.879 40.882 42.059 -0.496 0.000 0.996 422 L HN -0.226 nan 8.230 nan 0.000 0.467 423 V N 0.145 119.558 119.914 -0.835 0.000 2.469 423 V HA -0.288 3.834 4.120 0.003 0.000 0.251 423 V C 2.636 178.572 176.094 -0.263 0.000 1.064 423 V CA 1.696 63.529 62.300 -0.778 0.000 1.066 423 V CB -0.751 31.080 31.823 0.013 0.000 0.667 423 V HN 0.432 nan 8.190 nan 0.000 0.461 424 K N 0.698 121.008 120.400 -0.150 0.000 1.991 424 K HA -0.075 4.247 4.320 0.003 0.000 0.207 424 K C 2.146 178.704 176.600 -0.070 0.000 1.045 424 K CA 1.563 57.835 56.287 -0.025 0.000 0.937 424 K CB -0.471 32.006 32.500 -0.039 0.000 0.720 424 K HN 0.445 nan 8.250 nan 0.000 0.438 425 L N 0.119 121.259 121.223 -0.139 0.000 2.043 425 L HA -0.226 4.115 4.340 0.003 0.000 0.212 425 L C 2.637 179.436 176.870 -0.119 0.000 1.075 425 L CA 1.687 56.459 54.840 -0.113 0.000 0.752 425 L CB -0.716 41.282 42.059 -0.102 0.000 0.891 425 L HN 0.467 nan 8.230 nan 0.000 0.432 426 W N 0.786 121.826 121.300 -0.433 0.000 2.333 426 W HA -0.294 4.368 4.660 0.003 0.000 0.316 426 W C 2.173 178.469 176.519 -0.373 0.000 1.215 426 W CA 1.549 58.617 57.345 -0.462 0.000 1.278 426 W CB -0.390 28.602 29.460 -0.780 0.000 1.154 426 W HN 0.135 nan 8.180 nan 0.000 0.486 427 Y N 0.899 121.074 120.300 -0.207 0.000 2.583 427 Y HA -0.070 4.482 4.550 0.003 0.000 0.293 427 Y C 2.621 178.401 175.900 -0.200 0.000 1.157 427 Y CA 0.987 58.938 58.100 -0.249 0.000 1.315 427 Y CB -1.107 37.324 38.460 -0.049 0.000 1.021 427 Y HN 0.108 nan 8.280 nan 0.000 0.536 428 Q N -0.164 119.585 119.800 -0.085 0.000 2.291 428 Q HA -0.095 4.247 4.340 0.003 0.000 0.205 428 Q C 0.472 176.401 176.000 -0.117 0.000 0.970 428 Q CA 0.636 56.396 55.803 -0.071 0.000 0.876 428 Q CB -0.053 28.642 28.738 -0.072 0.000 0.935 428 Q HN 0.340 nan 8.270 nan 0.000 0.455 429 L N 2.212 123.300 121.223 -0.225 0.000 2.697 429 L HA -0.002 4.340 4.340 0.003 0.000 0.239 429 L C 0.725 177.471 176.870 -0.206 0.000 1.430 429 L CA 0.762 55.452 54.840 -0.249 0.000 1.193 429 L CB -0.500 41.304 42.059 -0.426 0.000 1.516 429 L HN -0.009 nan 8.230 nan 0.000 0.439 430 E N 0.103 120.235 120.200 -0.113 0.000 3.388 430 E HA 0.196 4.548 4.350 0.003 0.000 0.271 430 E C 0.062 176.635 176.600 -0.045 0.000 0.808 430 E CA -0.790 55.570 56.400 -0.067 0.000 1.710 430 E CB 0.430 30.116 29.700 -0.024 0.000 1.831 430 E HN -0.118 nan 8.360 nan 0.000 0.541 431 K N 1.665 122.054 120.400 -0.019 0.000 2.228 431 K HA 0.030 4.352 4.320 0.003 0.000 0.284 431 K C -0.305 176.287 176.600 -0.013 0.000 1.088 431 K CA 0.400 56.681 56.287 -0.011 0.000 0.941 431 K CB -0.054 32.449 32.500 0.005 0.000 1.158 431 K HN 0.225 nan 8.250 nan 0.000 0.438 432 E N 0.000 120.187 120.200 -0.022 0.000 2.725 432 E HA 0.000 4.352 4.350 0.003 0.000 0.291 432 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 432 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 432 E HN 0.000 nan 8.360 nan 0.000 0.440