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 2o53_1_A DATA FIRST_RESID 9 DATA SEQUENCE EHIQKVAIFG GTHGNELTGV FLVKHWLENG AEIQRTGLEV KPFITNPRAV DATA SEQUENCE KKCTRYIDCD LNRIFDLENL GKKMSEDLPY EVRRAQEINH LFGPKDSEDS DATA SEQUENCE YDIIFDLHNT TSNMGCTLIL EDSRNNFLIQ MFHYIKTSLA PLPCYVYLIE DATA SEQUENCE HPSLKYATTR SIAKYPVGIE VGPQPQGVLR ADILDQMRKM IKHALDFIHH DATA SEQUENCE FNEGKEFPPC AIEVYKIIEK VDYPRDENGE IAAIIHPNLQ DQDWKPLHPG DATA SEQUENCE DPMFLTLDGK TIPLGGDCTV YPVFVNEAAY YEKKEAFAKT TKLTLNAKSI DATA SEQUENCE RC 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.568 176.600 -0.054 0.000 1.382 9 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 9 E CB 0.000 29.722 29.700 0.036 0.000 0.812 10 H N 1.544 120.664 119.070 0.084 0.000 2.551 10 H HA 0.380 4.937 4.556 0.001 0.000 0.358 10 H C 0.636 176.028 175.328 0.106 0.000 1.151 10 H CA -0.281 55.833 56.048 0.110 0.000 1.374 10 H CB 1.020 30.803 29.762 0.034 0.000 1.473 10 H HN 0.280 nan 8.280 nan 0.000 0.574 11 I N 2.408 123.130 120.570 0.252 0.000 2.371 11 I HA 0.018 4.189 4.170 0.001 0.000 0.290 11 I C 0.780 176.960 176.117 0.105 0.000 1.028 11 I CA 0.016 61.396 61.300 0.134 0.000 1.345 11 I CB 1.528 39.606 38.000 0.129 0.000 1.407 11 I HN 0.731 nan 8.210 nan 0.000 0.501 12 Q N 4.336 124.156 119.800 0.033 0.000 2.511 12 Q HA 0.200 4.541 4.340 0.001 0.000 0.236 12 Q C -0.054 175.902 176.000 -0.073 0.000 0.893 12 Q CA 0.631 56.427 55.803 -0.013 0.000 0.947 12 Q CB 0.947 29.660 28.738 -0.042 0.000 1.110 12 Q HN 0.515 nan 8.270 nan 0.000 0.591 13 K N 1.473 121.776 120.400 -0.160 0.000 2.449 13 K HA 0.478 4.798 4.320 0.001 0.000 0.257 13 K C -1.043 175.495 176.600 -0.104 0.000 0.989 13 K CA -0.255 55.808 56.287 -0.373 0.000 0.916 13 K CB 2.375 34.280 32.500 -0.992 0.000 1.136 13 K HN -0.155 nan 8.250 nan 0.000 0.439 14 V N 1.751 121.739 119.914 0.123 0.000 2.555 14 V HA 0.706 4.827 4.120 0.001 0.000 0.302 14 V C -0.409 175.901 176.094 0.360 0.000 1.038 14 V CA -0.819 61.623 62.300 0.237 0.000 0.887 14 V CB 1.681 33.625 31.823 0.202 0.000 0.991 14 V HN 0.873 nan 8.190 nan 0.000 0.434 15 A N 4.867 127.797 122.820 0.184 0.000 2.454 15 A HA 0.918 5.238 4.320 0.001 0.000 0.302 15 A C -1.121 176.412 177.584 -0.085 0.000 1.079 15 A CA -0.573 51.459 52.037 -0.008 0.000 0.731 15 A CB 1.427 20.140 19.000 -0.479 0.000 1.299 15 A HN 0.738 nan 8.150 nan 0.000 0.413 16 I N 2.313 122.915 120.570 0.053 0.000 2.382 16 I HA 0.338 4.509 4.170 0.001 0.000 0.285 16 I C -1.201 175.090 176.117 0.289 0.000 1.007 16 I CA -0.307 61.098 61.300 0.175 0.000 1.142 16 I CB 1.020 39.174 38.000 0.257 0.000 1.289 16 I HN 0.443 nan 8.210 nan 0.000 0.453 17 F N 3.898 123.888 119.950 0.066 0.000 2.394 17 F HA 0.649 5.177 4.527 0.001 0.000 0.340 17 F C 0.890 176.706 175.800 0.026 0.000 1.105 17 F CA -1.283 56.729 58.000 0.020 0.000 1.124 17 F CB 1.598 40.555 39.000 -0.073 0.000 1.145 17 F HN 0.343 nan 8.300 nan 0.000 0.505 18 G N -0.113 108.807 108.800 0.200 0.000 2.571 18 G HA2 0.499 4.460 3.960 0.001 0.000 0.304 18 G HA3 0.499 4.460 3.960 0.001 0.000 0.304 18 G C 0.188 175.075 174.900 -0.022 0.000 1.314 18 G CA -0.354 44.784 45.100 0.064 0.000 0.975 18 G HN 1.098 nan 8.290 nan 0.000 0.485 19 G N 0.494 109.270 108.800 -0.039 0.000 2.160 19 G HA2 -0.248 3.713 3.960 0.001 0.000 0.244 19 G HA3 -0.248 3.713 3.960 0.001 0.000 0.244 19 G C 1.136 176.019 174.900 -0.027 0.000 1.022 19 G CA 0.993 46.080 45.100 -0.021 0.000 0.741 19 G HN 1.065 nan 8.290 nan 0.000 0.508 20 T N -0.253 114.240 114.554 -0.102 0.000 2.684 20 T HA -0.061 4.290 4.350 0.001 0.000 0.267 20 T C 1.036 175.728 174.700 -0.013 0.000 1.036 20 T CA 1.835 63.871 62.100 -0.106 0.000 1.148 20 T CB -0.110 68.644 68.868 -0.191 0.000 0.863 20 T HN 0.770 nan 8.240 nan 0.000 0.436 21 H N -0.909 118.258 119.070 0.162 0.000 2.476 21 H HA 0.480 5.037 4.556 0.002 0.000 0.328 21 H C 1.309 176.697 175.328 0.100 0.000 1.073 21 H CA -0.706 55.441 56.048 0.165 0.000 1.229 21 H CB 1.512 31.393 29.762 0.199 0.000 1.432 21 H HN 0.197 nan 8.280 nan 0.000 0.477 22 G N 2.037 110.960 108.800 0.206 0.000 2.534 22 G HA2 -0.233 3.728 3.960 0.001 0.000 0.217 22 G HA3 -0.233 3.728 3.960 0.001 0.000 0.217 22 G C 0.965 175.909 174.900 0.074 0.000 1.128 22 G CA 0.322 45.487 45.100 0.108 0.000 0.784 22 G HN 0.668 nan 8.290 nan 0.000 0.542 23 N N 0.426 119.172 118.700 0.076 0.000 2.251 23 N HA 0.069 4.810 4.740 0.001 0.000 0.217 23 N C -0.180 175.362 175.510 0.054 0.000 1.124 23 N CA -0.281 52.793 53.050 0.040 0.000 0.843 23 N CB 0.118 38.606 38.487 0.002 0.000 1.024 23 N HN 0.287 nan 8.380 nan 0.000 0.501 24 E N 0.824 121.080 120.200 0.094 0.000 2.103 24 E HA 0.226 4.577 4.350 0.001 0.000 0.254 24 E C 0.280 176.917 176.600 0.063 0.000 0.940 24 E CA -0.238 56.218 56.400 0.093 0.000 0.771 24 E CB 1.038 30.835 29.700 0.162 0.000 1.153 24 E HN 0.235 nan 8.360 nan 0.000 0.428 25 L N 1.219 122.464 121.223 0.038 0.000 2.509 25 L HA -0.020 4.321 4.340 0.001 0.000 0.222 25 L C 1.893 178.791 176.870 0.046 0.000 1.123 25 L CA 0.510 55.372 54.840 0.036 0.000 0.856 25 L CB -0.147 41.912 42.059 0.000 0.000 0.985 25 L HN 0.432 nan 8.230 nan 0.000 0.456 26 T N 0.170 114.740 114.554 0.027 0.000 2.643 26 T HA -0.140 4.211 4.350 0.001 0.000 0.264 26 T C 2.002 176.722 174.700 0.033 0.000 1.045 26 T CA 1.604 63.718 62.100 0.023 0.000 1.155 26 T CB -0.572 68.308 68.868 0.019 0.000 0.863 26 T HN 0.518 nan 8.240 nan 0.000 0.420 27 G N 1.285 110.104 108.800 0.032 0.000 2.476 27 G HA2 -0.219 3.742 3.960 0.001 0.000 0.218 27 G HA3 -0.219 3.742 3.960 0.001 0.000 0.218 27 G C 1.729 176.641 174.900 0.021 0.000 1.164 27 G CA 1.156 46.273 45.100 0.028 0.000 0.768 27 G HN 0.436 nan 8.290 nan 0.000 0.560 28 V N 0.015 119.951 119.914 0.038 0.000 2.287 28 V HA -0.147 3.974 4.120 0.001 0.000 0.248 28 V C 2.361 178.476 176.094 0.035 0.000 1.053 28 V CA 1.868 64.190 62.300 0.036 0.000 1.027 28 V CB -0.609 31.249 31.823 0.057 0.000 0.646 28 V HN 0.326 nan 8.190 nan 0.000 0.447 29 F N -0.017 119.872 119.950 -0.101 0.000 2.146 29 F HA -0.092 4.436 4.527 0.002 0.000 0.298 29 F C 2.072 177.731 175.800 -0.235 0.000 1.096 29 F CA 1.493 59.413 58.000 -0.134 0.000 1.275 29 F CB -0.184 38.738 39.000 -0.129 0.000 1.008 29 F HN 0.003 nan 8.300 nan 0.000 0.480 30 L N -1.194 119.884 121.223 -0.242 0.000 2.027 30 L HA -0.214 4.127 4.340 0.001 0.000 0.206 30 L C 2.359 178.817 176.870 -0.686 0.000 1.074 30 L CA 0.902 55.285 54.840 -0.761 0.000 0.745 30 L CB -0.967 40.525 42.059 -0.947 0.000 0.898 30 L HN -0.075 nan 8.230 nan 0.000 0.433 31 V N 0.027 119.822 119.914 -0.199 0.000 2.407 31 V HA -0.286 3.835 4.120 0.001 0.000 0.248 31 V C 2.490 178.602 176.094 0.031 0.000 1.055 31 V CA 1.744 64.100 62.300 0.094 0.000 1.049 31 V CB -0.483 31.423 31.823 0.138 0.000 0.662 31 V HN 0.419 nan 8.190 nan 0.000 0.455 32 K N -0.888 119.452 120.400 -0.101 0.000 2.155 32 K HA -0.178 4.143 4.320 0.001 0.000 0.203 32 K C 2.138 178.650 176.600 -0.146 0.000 1.052 32 K CA 1.496 57.711 56.287 -0.120 0.000 0.948 32 K CB -0.269 32.129 32.500 -0.172 0.000 0.728 32 K HN 0.606 nan 8.250 nan 0.000 0.448 33 H N -0.205 118.650 119.070 -0.358 0.000 2.321 33 H HA -0.155 4.402 4.556 0.002 0.000 0.300 33 H C 1.528 176.815 175.328 -0.069 0.000 1.087 33 H CA 1.834 57.688 56.048 -0.324 0.000 1.319 33 H CB 0.049 29.496 29.762 -0.525 0.000 1.379 33 H HN 0.219 nan 8.280 nan 0.000 0.501 34 W N 0.377 121.693 121.300 0.027 0.000 2.519 34 W HA 0.010 4.671 4.660 0.001 0.000 0.266 34 W C 1.650 178.161 176.519 -0.014 0.000 1.253 34 W CA 0.410 57.766 57.345 0.018 0.000 1.274 34 W CB -0.573 28.944 29.460 0.094 0.000 1.114 34 W HN 0.295 nan 8.180 nan 0.000 0.596 35 L N 0.008 121.341 121.223 0.184 0.000 2.610 35 L HA -0.090 4.251 4.340 0.001 0.000 0.232 35 L C 2.035 178.926 176.870 0.035 0.000 1.149 35 L CA 0.801 55.708 54.840 0.112 0.000 0.872 35 L CB -0.177 41.934 42.059 0.086 0.000 0.992 35 L HN -0.164 nan 8.230 nan 0.000 0.447 36 E N -0.040 120.142 120.200 -0.030 0.000 2.207 36 E HA 0.056 4.407 4.350 0.001 0.000 0.197 36 E C 0.373 176.928 176.600 -0.076 0.000 0.914 36 E CA 0.336 56.690 56.400 -0.077 0.000 0.914 36 E CB 0.571 30.183 29.700 -0.148 0.000 0.893 36 E HN 0.215 nan 8.360 nan 0.000 0.479 37 N N -0.650 117.975 118.700 -0.125 0.000 2.617 37 N HA 0.298 5.039 4.740 0.001 0.000 0.263 37 N C -0.128 175.407 175.510 0.041 0.000 1.074 37 N CA -0.043 52.968 53.050 -0.066 0.000 0.841 37 N CB 1.229 39.643 38.487 -0.122 0.000 1.221 37 N HN 0.157 nan 8.380 nan 0.000 0.529 38 G N 1.312 110.147 108.800 0.059 0.000 2.985 38 G HA2 0.020 3.981 3.960 0.001 0.000 0.209 38 G HA3 0.020 3.981 3.960 0.001 0.000 0.209 38 G C 1.391 176.287 174.900 -0.007 0.000 1.165 38 G CA 0.510 45.648 45.100 0.063 0.000 0.776 38 G HN 0.612 nan 8.290 nan 0.000 0.541 39 A N 1.217 124.051 122.820 0.024 0.000 1.940 39 A HA -0.213 4.107 4.320 0.001 0.000 0.221 39 A C 2.032 179.591 177.584 -0.042 0.000 1.190 39 A CA 2.136 54.172 52.037 -0.001 0.000 0.647 39 A CB -0.475 18.541 19.000 0.027 0.000 0.821 39 A HN 0.469 nan 8.150 nan 0.000 0.457 40 E N -0.158 120.033 120.200 -0.015 0.000 2.118 40 E HA -0.190 4.161 4.350 0.001 0.000 0.195 40 E C 1.679 178.127 176.600 -0.253 0.000 0.992 40 E CA 1.610 57.977 56.400 -0.055 0.000 0.804 40 E CB -0.252 29.547 29.700 0.165 0.000 0.741 40 E HN 0.850 nan 8.360 nan 0.000 0.458 41 I N -1.195 119.113 120.570 -0.437 0.000 3.883 41 I HA 0.130 4.301 4.170 0.001 0.000 0.326 41 I C 0.091 176.063 176.117 -0.242 0.000 1.283 41 I CA -0.500 60.511 61.300 -0.482 0.000 1.161 41 I CB 0.234 37.750 38.000 -0.807 0.000 1.012 41 I HN -0.148 nan 8.210 nan 0.000 0.421 42 Q N 2.604 122.303 119.800 -0.168 0.000 2.260 42 Q HA 0.545 4.886 4.340 0.001 0.000 0.238 42 Q C -0.442 175.479 176.000 -0.132 0.000 0.948 42 Q CA -0.149 55.590 55.803 -0.107 0.000 0.895 42 Q CB 1.500 30.195 28.738 -0.071 0.000 1.218 42 Q HN 0.293 nan 8.270 nan 0.000 0.470 43 R N 0.128 120.547 120.500 -0.135 0.000 2.698 43 R HA 0.298 4.638 4.340 0.001 0.000 0.275 43 R C -0.762 175.413 176.300 -0.209 0.000 1.001 43 R CA -0.630 55.314 56.100 -0.261 0.000 0.896 43 R CB 1.225 31.309 30.300 -0.361 0.000 1.218 43 R HN 0.764 nan 8.270 nan 0.000 0.462 44 T N -0.934 113.464 114.554 -0.260 0.000 2.736 44 T HA 0.267 4.618 4.350 0.001 0.000 0.275 44 T C 1.159 175.902 174.700 0.072 0.000 0.962 44 T CA 0.761 62.820 62.100 -0.068 0.000 1.214 44 T CB 0.070 68.927 68.868 -0.018 0.000 0.904 44 T HN 0.880 nan 8.240 nan 0.000 0.529 45 G N 1.770 110.601 108.800 0.053 0.000 2.179 45 G HA2 -0.147 3.814 3.960 0.001 0.000 0.220 45 G HA3 -0.147 3.814 3.960 0.001 0.000 0.220 45 G C -0.334 174.614 174.900 0.080 0.000 0.990 45 G CA -0.131 45.014 45.100 0.076 0.000 0.646 45 G HN 0.919 nan 8.290 nan 0.000 0.517 46 L N 0.998 122.261 121.223 0.067 0.000 2.381 46 L HA 0.758 5.099 4.340 0.001 0.000 0.274 46 L C -0.455 176.436 176.870 0.035 0.000 0.988 46 L CA -0.757 54.124 54.840 0.068 0.000 0.824 46 L CB 1.879 43.997 42.059 0.098 0.000 1.263 46 L HN 0.163 nan 8.230 nan 0.000 0.410 47 E N 4.067 124.293 120.200 0.043 0.000 2.149 47 E HA 0.392 4.743 4.350 0.001 0.000 0.255 47 E C -1.558 175.091 176.600 0.082 0.000 0.888 47 E CA -0.409 56.018 56.400 0.045 0.000 0.742 47 E CB 1.690 31.412 29.700 0.037 0.000 1.164 47 E HN 0.476 nan 8.360 nan 0.000 0.422 48 V N 3.480 123.444 119.914 0.082 0.000 2.435 48 V HA 0.533 4.653 4.120 0.001 0.000 0.290 48 V C -0.824 175.363 176.094 0.155 0.000 1.030 48 V CA -0.698 61.681 62.300 0.131 0.000 0.881 48 V CB 1.647 33.529 31.823 0.099 0.000 0.983 48 V HN 0.485 nan 8.190 nan 0.000 0.445 49 K N 7.995 128.550 120.400 0.258 0.000 2.240 49 K HA 0.669 4.990 4.320 0.001 0.000 0.271 49 K C -2.700 174.084 176.600 0.305 0.000 1.018 49 K CA -2.094 54.376 56.287 0.305 0.000 0.874 49 K CB 1.680 34.448 32.500 0.448 0.000 1.098 49 K HN 0.634 nan 8.250 nan 0.000 0.458 50 P HA 0.330 nan 4.420 nan 0.000 0.286 50 P C -1.394 176.189 177.300 0.473 0.000 1.261 50 P CA -0.429 62.895 63.100 0.373 0.000 0.821 50 P CB 0.630 32.559 31.700 0.382 0.000 1.013 51 F N 2.121 122.225 119.950 0.256 0.000 2.639 51 F HA 0.338 4.866 4.527 0.001 0.000 0.320 51 F C -1.403 174.448 175.800 0.086 0.000 1.128 51 F CA -0.947 57.172 58.000 0.199 0.000 1.037 51 F CB 1.201 40.351 39.000 0.250 0.000 1.288 51 F HN 0.068 nan 8.300 nan 0.000 0.463 52 I N 5.836 126.029 120.570 -0.629 0.000 2.322 52 I HA 0.106 4.277 4.170 0.001 0.000 0.292 52 I C 1.310 176.983 176.117 -0.739 0.000 1.060 52 I CA 0.302 61.305 61.300 -0.495 0.000 1.309 52 I CB 1.082 38.880 38.000 -0.337 0.000 1.415 52 I HN 0.825 nan 8.210 nan 0.000 0.492 53 T N 2.439 116.772 114.554 -0.368 0.000 2.896 53 T HA -0.062 4.289 4.350 0.001 0.000 0.263 53 T C 1.004 175.655 174.700 -0.082 0.000 1.050 53 T CA 0.612 62.578 62.100 -0.223 0.000 1.140 53 T CB 0.008 68.705 68.868 -0.286 0.000 0.877 53 T HN 0.443 nan 8.240 nan 0.000 0.457 54 N N 2.165 120.839 118.700 -0.042 0.000 2.851 54 N HA 0.283 5.023 4.740 0.001 0.000 0.248 54 N C -2.199 173.355 175.510 0.074 0.000 1.221 54 N CA -2.297 50.806 53.050 0.089 0.000 0.847 54 N CB 1.751 40.334 38.487 0.160 0.000 1.150 54 N HN 0.079 nan 8.380 nan 0.000 0.507 55 P HA -0.091 nan 4.420 nan 0.000 0.219 55 P C 1.298 178.610 177.300 0.019 0.000 1.150 55 P CA 0.757 63.865 63.100 0.012 0.000 0.814 55 P CB 0.778 32.475 31.700 -0.005 0.000 0.787 56 R N 0.260 120.781 120.500 0.035 0.000 2.075 56 R HA 0.003 4.343 4.340 0.001 0.000 0.232 56 R C 2.392 178.653 176.300 -0.064 0.000 1.126 56 R CA 1.664 57.685 56.100 -0.133 0.000 0.963 56 R CB -0.989 28.960 30.300 -0.585 0.000 0.858 56 R HN 0.085 nan 8.270 nan 0.000 0.435 57 A N -0.542 122.303 122.820 0.042 0.000 2.016 57 A HA -0.011 4.310 4.320 0.001 0.000 0.217 57 A C 2.094 179.699 177.584 0.035 0.000 1.162 57 A CA 0.944 53.016 52.037 0.058 0.000 0.662 57 A CB -0.108 18.981 19.000 0.148 0.000 0.812 57 A HN 0.188 nan 8.150 nan 0.000 0.450 58 V N -0.119 119.814 119.914 0.031 0.000 2.548 58 V HA -0.180 3.941 4.120 0.001 0.000 0.249 58 V C 2.431 178.526 176.094 0.002 0.000 1.055 58 V CA 2.113 64.425 62.300 0.019 0.000 1.065 58 V CB -0.456 31.373 31.823 0.009 0.000 0.681 58 V HN 0.579 nan 8.190 nan 0.000 0.462 59 K N 0.217 120.610 120.400 -0.012 0.000 2.001 59 K HA -0.131 4.189 4.320 0.001 0.000 0.208 59 K C 2.024 178.610 176.600 -0.024 0.000 1.048 59 K CA 1.062 57.337 56.287 -0.021 0.000 0.932 59 K CB -0.020 32.459 32.500 -0.035 0.000 0.715 59 K HN 0.261 nan 8.250 nan 0.000 0.437 60 K N 0.202 120.582 120.400 -0.033 0.000 2.504 60 K HA -0.052 4.269 4.320 0.001 0.000 0.195 60 K C 0.647 177.229 176.600 -0.030 0.000 1.036 60 K CA 0.469 56.734 56.287 -0.037 0.000 0.984 60 K CB -0.926 31.544 32.500 -0.050 0.000 0.788 60 K HN 0.382 nan 8.250 nan 0.000 0.488 61 C N 2.171 121.461 119.300 -0.017 0.000 3.349 61 C HA -0.170 4.291 4.460 0.001 0.000 0.275 61 C C 0.101 175.076 174.990 -0.025 0.000 1.322 61 C CA 0.914 59.925 59.018 -0.011 0.000 2.261 61 C CB -2.528 25.204 27.740 -0.014 0.000 1.446 61 C HN 0.542 nan 8.230 nan 0.000 0.533 62 T N 0.384 114.924 114.554 -0.024 0.000 2.896 62 T HA 0.499 4.850 4.350 0.001 0.000 0.297 62 T C 0.896 175.574 174.700 -0.037 0.000 1.108 62 T CA -0.007 62.057 62.100 -0.060 0.000 1.004 62 T CB 1.402 70.214 68.868 -0.094 0.000 1.159 62 T HN 0.652 nan 8.240 nan 0.000 0.499 63 R N 0.785 121.222 120.500 -0.104 0.000 2.083 63 R HA -0.037 4.304 4.340 0.001 0.000 0.237 63 R C -0.172 176.205 176.300 0.127 0.000 1.137 63 R CA 1.874 57.950 56.100 -0.040 0.000 0.951 63 R CB -0.059 30.138 30.300 -0.170 0.000 0.851 63 R HN 0.667 nan 8.270 nan 0.000 0.434 64 Y N -5.298 115.048 120.300 0.076 0.000 2.677 64 Y HA 0.325 4.875 4.550 0.001 0.000 0.334 64 Y C 0.109 176.062 175.900 0.088 0.000 1.196 64 Y CA -1.367 56.804 58.100 0.118 0.000 1.059 64 Y CB 0.426 38.964 38.460 0.130 0.000 1.315 64 Y HN -0.329 nan 8.280 nan 0.000 0.455 65 I N 0.834 121.633 120.570 0.383 0.000 2.368 65 I HA -0.018 4.153 4.170 0.001 0.000 0.238 65 I C 0.947 177.258 176.117 0.324 0.000 1.076 65 I CA 1.132 62.573 61.300 0.236 0.000 1.397 65 I CB -0.599 37.481 38.000 0.135 0.000 1.141 65 I HN 0.784 nan 8.210 nan 0.000 0.430 66 D N -0.405 120.215 120.400 0.365 0.000 2.514 66 D HA 0.115 4.756 4.640 0.001 0.000 0.249 66 D C 0.621 177.018 176.300 0.162 0.000 1.036 66 D CA 0.628 54.779 54.000 0.252 0.000 0.911 66 D CB 1.062 41.963 40.800 0.167 0.000 1.145 66 D HN 0.388 nan 8.370 nan 0.000 0.495 67 C N -0.589 118.688 119.300 -0.039 0.000 3.318 67 C HA 0.534 4.995 4.460 0.001 0.000 0.322 67 C C -0.673 173.866 174.990 -0.751 0.000 1.398 67 C CA -1.171 57.527 59.018 -0.533 0.000 1.339 67 C CB 1.679 29.271 27.740 -0.248 0.000 1.668 67 C HN 0.002 nan 8.230 nan 0.000 0.462 68 D N 0.665 120.539 120.400 -0.876 0.000 2.382 68 D HA 0.143 4.784 4.640 0.001 0.000 0.259 68 D C 0.790 177.069 176.300 -0.035 0.000 1.224 68 D CA -0.158 53.622 54.000 -0.367 0.000 0.894 68 D CB 0.890 41.563 40.800 -0.212 0.000 1.127 68 D HN 0.646 nan 8.370 nan 0.000 0.487 69 L N 4.963 126.266 121.223 0.133 0.000 2.187 69 L HA -0.120 4.221 4.340 0.001 0.000 0.213 69 L C 1.405 178.447 176.870 0.287 0.000 1.100 69 L CA 1.461 56.410 54.840 0.182 0.000 0.765 69 L CB -0.499 41.694 42.059 0.223 0.000 0.904 69 L HN 0.376 nan 8.230 nan 0.000 0.437 70 N N -0.406 118.458 118.700 0.273 0.000 2.434 70 N HA 0.016 4.757 4.740 0.001 0.000 0.196 70 N C 0.911 176.540 175.510 0.199 0.000 1.183 70 N CA 0.377 53.574 53.050 0.244 0.000 0.849 70 N CB 0.001 38.605 38.487 0.195 0.000 0.992 70 N HN 0.307 nan 8.380 nan 0.000 0.460 71 R N -0.319 120.282 120.500 0.168 0.000 2.566 71 R HA 0.273 4.614 4.340 0.001 0.000 0.388 71 R C 0.606 176.971 176.300 0.109 0.000 0.989 71 R CA 0.183 56.350 56.100 0.113 0.000 1.164 71 R CB 0.433 30.745 30.300 0.021 0.000 1.459 71 R HN 0.339 nan 8.270 nan 0.000 0.553 72 I N -3.905 116.747 120.570 0.137 0.000 4.338 72 I HA 0.334 4.504 4.170 0.001 0.000 0.329 72 I C -0.364 175.703 176.117 -0.082 0.000 1.378 72 I CA -0.292 61.003 61.300 -0.008 0.000 1.170 72 I CB 0.429 38.352 38.000 -0.129 0.000 1.206 72 I HN -0.184 nan 8.210 nan 0.000 0.432 73 F N 4.647 124.613 119.950 0.027 0.000 2.651 73 F HA 0.230 4.758 4.527 0.001 0.000 0.369 73 F C 0.386 176.205 175.800 0.031 0.000 1.187 73 F CA -0.465 57.552 58.000 0.028 0.000 1.335 73 F CB -0.663 38.367 39.000 0.050 0.000 1.707 73 F HN 0.357 nan 8.300 nan 0.000 0.637 74 D N -1.197 119.249 120.400 0.077 0.000 2.614 74 D HA 0.180 4.821 4.640 0.001 0.000 0.264 74 D C 0.907 177.218 176.300 0.019 0.000 1.092 74 D CA -0.765 53.273 54.000 0.063 0.000 1.071 74 D CB 0.560 41.395 40.800 0.057 0.000 1.443 74 D HN 0.019 nan 8.370 nan 0.000 0.528 75 L N 0.197 121.434 121.223 0.022 0.000 2.046 75 L HA -0.080 4.260 4.340 0.001 0.000 0.208 75 L C 2.010 178.876 176.870 -0.007 0.000 1.077 75 L CA 2.057 56.903 54.840 0.010 0.000 0.747 75 L CB -0.867 41.200 42.059 0.015 0.000 0.896 75 L HN 0.729 nan 8.230 nan 0.000 0.432 76 E N -1.006 119.189 120.200 -0.008 0.000 2.160 76 E HA -0.240 4.111 4.350 0.001 0.000 0.195 76 E C 1.356 177.935 176.600 -0.035 0.000 0.991 76 E CA 1.468 57.858 56.400 -0.016 0.000 0.810 76 E CB 0.060 29.752 29.700 -0.012 0.000 0.742 76 E HN 0.648 nan 8.360 nan 0.000 0.466 77 N N -0.329 118.337 118.700 -0.057 0.000 2.510 77 N HA 0.037 4.778 4.740 0.001 0.000 0.186 77 N C 1.883 177.320 175.510 -0.120 0.000 1.051 77 N CA 0.214 53.205 53.050 -0.098 0.000 0.877 77 N CB 0.044 38.446 38.487 -0.143 0.000 1.183 77 N HN 0.177 nan 8.380 nan 0.000 0.443 78 L N 0.386 121.541 121.223 -0.114 0.000 2.376 78 L HA 0.095 4.436 4.340 0.001 0.000 0.219 78 L C 1.266 178.107 176.870 -0.047 0.000 1.133 78 L CA 0.578 55.350 54.840 -0.113 0.000 0.816 78 L CB -0.153 41.860 42.059 -0.076 0.000 0.933 78 L HN 0.113 nan 8.230 nan 0.000 0.449 79 G N 0.950 109.734 108.800 -0.025 0.000 4.433 79 G HA2 0.223 4.184 3.960 0.001 0.000 0.304 79 G HA3 0.223 4.184 3.960 0.001 0.000 0.304 79 G C -0.049 174.849 174.900 -0.004 0.000 1.254 79 G CA -0.325 44.776 45.100 0.002 0.000 0.999 79 G HN 0.249 nan 8.290 nan 0.000 0.576 80 K N -0.518 119.873 120.400 -0.016 0.000 2.259 80 K HA 0.569 4.890 4.320 0.001 0.000 0.249 80 K C -0.296 176.302 176.600 -0.003 0.000 0.942 80 K CA -1.066 55.214 56.287 -0.012 0.000 0.816 80 K CB 2.243 34.730 32.500 -0.022 0.000 1.155 80 K HN -0.051 nan 8.250 nan 0.000 0.428 81 K N 2.425 122.827 120.400 0.003 0.000 2.491 81 K HA -0.077 4.244 4.320 0.001 0.000 0.279 81 K C -0.074 176.531 176.600 0.008 0.000 1.026 81 K CA -0.178 56.115 56.287 0.011 0.000 1.070 81 K CB 0.280 32.785 32.500 0.009 0.000 0.887 81 K HN 0.648 nan 8.250 nan 0.000 0.481 82 M N 3.967 123.578 119.600 0.018 0.000 2.284 82 M HA -0.020 4.461 4.480 0.001 0.000 0.351 82 M C -0.693 175.616 176.300 0.015 0.000 1.443 82 M CA 1.133 56.443 55.300 0.016 0.000 1.031 82 M CB 0.434 33.055 32.600 0.036 0.000 1.893 82 M HN 0.470 nan 8.290 nan 0.000 0.456 83 S N 3.568 119.275 115.700 0.010 0.000 2.566 83 S HA 0.303 4.774 4.470 0.001 0.000 0.273 83 S C 0.411 175.023 174.600 0.020 0.000 1.157 83 S CA -0.632 57.577 58.200 0.015 0.000 0.938 83 S CB 0.834 64.040 63.200 0.011 0.000 1.087 83 S HN 0.827 nan 8.310 nan 0.000 0.474 84 E N 2.570 122.786 120.200 0.027 0.000 2.501 84 E HA -0.178 4.173 4.350 0.001 0.000 0.203 84 E C 0.340 176.962 176.600 0.037 0.000 1.072 84 E CA 0.993 57.416 56.400 0.037 0.000 0.885 84 E CB -0.124 29.599 29.700 0.038 0.000 0.813 84 E HN 0.635 nan 8.360 nan 0.000 0.556 85 D N 0.583 120.999 120.400 0.027 0.000 2.249 85 D HA 0.079 4.720 4.640 0.001 0.000 0.205 85 D C 0.712 177.027 176.300 0.025 0.000 0.962 85 D CA 0.171 54.185 54.000 0.024 0.000 0.860 85 D CB 0.166 40.975 40.800 0.016 0.000 0.955 85 D HN 0.124 nan 8.370 nan 0.000 0.505 86 L N 1.310 122.544 121.223 0.019 0.000 2.483 86 L HA 0.177 4.518 4.340 0.001 0.000 0.275 86 L C -1.840 175.046 176.870 0.026 0.000 1.220 86 L CA -1.537 53.308 54.840 0.008 0.000 0.833 86 L CB -0.120 41.930 42.059 -0.015 0.000 1.102 86 L HN -0.091 nan 8.230 nan 0.000 0.490 87 P HA -0.085 nan 4.420 nan 0.000 0.265 87 P C 0.144 177.477 177.300 0.055 0.000 1.193 87 P CA 0.064 63.193 63.100 0.047 0.000 0.765 87 P CB 0.313 32.023 31.700 0.017 0.000 0.823 88 Y N 3.916 124.223 120.300 0.012 0.000 2.069 88 Y HA -0.340 4.211 4.550 0.001 0.000 0.278 88 Y C 1.853 177.756 175.900 0.006 0.000 1.175 88 Y CA 2.139 60.249 58.100 0.016 0.000 1.134 88 Y CB -0.591 37.889 38.460 0.034 0.000 0.965 88 Y HN 0.359 nan 8.280 nan 0.000 0.498 89 E N -0.408 119.661 120.200 -0.219 0.000 2.204 89 E HA -0.144 4.207 4.350 0.001 0.000 0.195 89 E C 2.225 178.650 176.600 -0.291 0.000 0.990 89 E CA 1.376 57.600 56.400 -0.293 0.000 0.821 89 E CB -0.318 29.354 29.700 -0.048 0.000 0.750 89 E HN 0.433 nan 8.360 nan 0.000 0.477 90 V N 0.592 120.374 119.914 -0.220 0.000 2.307 90 V HA -0.245 3.876 4.120 0.001 0.000 0.245 90 V C 2.143 178.091 176.094 -0.243 0.000 1.045 90 V CA 1.791 63.956 62.300 -0.225 0.000 1.024 90 V CB -0.393 31.343 31.823 -0.145 0.000 0.651 90 V HN 0.215 nan 8.190 nan 0.000 0.449 91 R N -0.157 120.217 120.500 -0.211 0.000 2.103 91 R HA -0.229 4.111 4.340 0.001 0.000 0.242 91 R C 2.504 178.663 176.300 -0.235 0.000 1.142 91 R CA 1.817 57.809 56.100 -0.180 0.000 0.960 91 R CB -0.424 29.808 30.300 -0.113 0.000 0.858 91 R HN 0.289 nan 8.270 nan 0.000 0.439 92 R N 1.016 121.291 120.500 -0.377 0.000 2.066 92 R HA -0.036 4.305 4.340 0.001 0.000 0.232 92 R C 2.084 178.266 176.300 -0.196 0.000 1.131 92 R CA 1.768 57.680 56.100 -0.314 0.000 0.955 92 R CB -0.757 29.246 30.300 -0.496 0.000 0.851 92 R HN 0.238 nan 8.270 nan 0.000 0.432 93 A N 0.618 123.249 122.820 -0.313 0.000 1.917 93 A HA -0.253 4.068 4.320 0.001 0.000 0.219 93 A C 2.067 179.422 177.584 -0.382 0.000 1.182 93 A CA 1.839 53.550 52.037 -0.545 0.000 0.633 93 A CB -0.598 17.812 19.000 -0.983 0.000 0.819 93 A HN 0.556 nan 8.150 nan 0.000 0.448 94 Q N -1.027 118.561 119.800 -0.353 0.000 2.079 94 Q HA -0.210 4.131 4.340 0.001 0.000 0.200 94 Q C 2.024 177.733 176.000 -0.486 0.000 0.974 94 Q CA 1.465 57.004 55.803 -0.440 0.000 0.840 94 Q CB -0.222 28.293 28.738 -0.371 0.000 0.898 94 Q HN 0.820 nan 8.270 nan 0.000 0.430 95 E N 0.590 120.661 120.200 -0.215 0.000 2.160 95 E HA -0.176 4.175 4.350 0.001 0.000 0.195 95 E C 1.798 178.410 176.600 0.020 0.000 0.991 95 E CA 0.843 57.212 56.400 -0.051 0.000 0.810 95 E CB 0.073 29.780 29.700 0.012 0.000 0.742 95 E HN 0.347 nan 8.360 nan 0.000 0.466 96 I N 0.143 120.752 120.570 0.066 0.000 2.494 96 I HA -0.148 4.023 4.170 0.001 0.000 0.250 96 I C 2.230 178.490 176.117 0.237 0.000 1.112 96 I CA 0.379 61.796 61.300 0.195 0.000 1.438 96 I CB -0.183 37.995 38.000 0.296 0.000 1.111 96 I HN 0.089 nan 8.210 nan 0.000 0.431 97 N N 1.087 119.907 118.700 0.200 0.000 2.104 97 N HA -0.228 4.513 4.740 0.001 0.000 0.190 97 N C 1.847 177.458 175.510 0.169 0.000 1.024 97 N CA 1.820 54.982 53.050 0.188 0.000 0.853 97 N CB -0.251 38.294 38.487 0.097 0.000 1.008 97 N HN 0.433 nan 8.380 nan 0.000 0.424 98 H N -1.071 118.045 119.070 0.076 0.000 2.462 98 H HA 0.056 4.613 4.556 0.002 0.000 0.292 98 H C 1.814 177.125 175.328 -0.028 0.000 1.049 98 H CA 0.626 56.689 56.048 0.025 0.000 1.334 98 H CB 0.303 30.072 29.762 0.010 0.000 1.404 98 H HN 0.175 nan 8.280 nan 0.000 0.544 99 L N -0.726 120.516 121.223 0.032 0.000 2.102 99 L HA -0.057 4.284 4.340 0.001 0.000 0.202 99 L C 1.017 177.622 176.870 -0.441 0.000 1.076 99 L CA 0.966 55.646 54.840 -0.268 0.000 0.761 99 L CB 0.136 41.915 42.059 -0.466 0.000 0.921 99 L HN 0.222 nan 8.230 nan 0.000 0.444 100 F N -1.392 118.525 119.950 -0.055 0.000 2.678 100 F HA 0.279 4.807 4.527 0.002 0.000 0.305 100 F C 1.381 177.226 175.800 0.074 0.000 1.090 100 F CA 0.015 57.942 58.000 -0.122 0.000 1.272 100 F CB 0.148 38.969 39.000 -0.298 0.000 1.060 100 F HN -0.061 nan 8.300 nan 0.000 0.576 101 G N 0.188 109.126 108.800 0.229 0.000 3.410 101 G HA2 0.334 4.294 3.960 0.001 0.000 0.189 101 G HA3 0.334 4.294 3.960 0.001 0.000 0.189 101 G C -2.444 172.548 174.900 0.154 0.000 1.404 101 G CA -0.727 44.489 45.100 0.193 0.000 0.898 101 G HN -0.232 nan 8.290 nan 0.000 0.650 102 P HA 0.175 nan 4.420 nan 0.000 0.272 102 P C -0.539 176.830 177.300 0.115 0.000 1.223 102 P CA -0.203 62.983 63.100 0.144 0.000 0.784 102 P CB 0.888 32.666 31.700 0.130 0.000 0.923 103 K N 1.943 122.417 120.400 0.124 0.000 2.489 103 K HA -0.070 4.251 4.320 0.001 0.000 0.278 103 K C -0.009 176.627 176.600 0.060 0.000 1.000 103 K CA 0.522 56.867 56.287 0.096 0.000 1.012 103 K CB -0.396 32.178 32.500 0.123 0.000 0.903 103 K HN 0.402 nan 8.250 nan 0.000 0.485 104 D N 0.593 121.011 120.400 0.030 0.000 3.090 104 D HA -0.163 4.478 4.640 0.001 0.000 0.215 104 D C -0.777 175.527 176.300 0.007 0.000 1.140 104 D CA 1.152 55.157 54.000 0.008 0.000 0.937 104 D CB -1.323 39.486 40.800 0.014 0.000 1.108 104 D HN 0.381 nan 8.370 nan 0.000 0.420 105 S N -0.646 115.063 115.700 0.015 0.000 2.549 105 S HA 0.324 4.795 4.470 0.001 0.000 0.297 105 S C 1.138 175.736 174.600 -0.004 0.000 1.115 105 S CA -0.520 57.687 58.200 0.011 0.000 1.059 105 S CB 1.719 64.937 63.200 0.030 0.000 1.046 105 S HN -0.067 nan 8.310 nan 0.000 0.506 106 E N 1.954 122.147 120.200 -0.012 0.000 2.267 106 E HA -0.104 4.247 4.350 0.001 0.000 0.197 106 E C 0.793 177.385 176.600 -0.015 0.000 0.998 106 E CA 1.094 57.481 56.400 -0.022 0.000 0.830 106 E CB -0.091 29.597 29.700 -0.020 0.000 0.751 106 E HN 0.621 nan 8.360 nan 0.000 0.491 107 D N 0.233 120.635 120.400 0.002 0.000 2.289 107 D HA -0.050 4.591 4.640 0.001 0.000 0.207 107 D C 0.930 177.253 176.300 0.039 0.000 0.966 107 D CA 0.313 54.319 54.000 0.010 0.000 0.868 107 D CB -0.161 40.649 40.800 0.018 0.000 0.943 107 D HN 0.070 nan 8.370 nan 0.000 0.514 108 S N -0.082 115.654 115.700 0.060 0.000 2.572 108 S HA -0.053 4.418 4.470 0.001 0.000 0.267 108 S C 0.309 174.999 174.600 0.150 0.000 1.361 108 S CA -0.568 57.710 58.200 0.130 0.000 1.009 108 S CB 0.365 63.623 63.200 0.097 0.000 0.888 108 S HN 0.019 nan 8.310 nan 0.000 0.553 109 Y N 1.334 121.657 120.300 0.037 0.000 2.511 109 Y HA 0.049 4.600 4.550 0.001 0.000 0.347 109 Y C 1.687 177.569 175.900 -0.029 0.000 1.257 109 Y CA 0.212 58.329 58.100 0.029 0.000 1.469 109 Y CB 0.262 38.764 38.460 0.070 0.000 1.353 109 Y HN 0.720 nan 8.280 nan 0.000 0.617 110 D N 1.305 121.729 120.400 0.041 0.000 2.120 110 D HA 0.015 4.656 4.640 0.001 0.000 0.202 110 D C 0.040 176.387 176.300 0.079 0.000 0.972 110 D CA 1.610 55.628 54.000 0.029 0.000 0.837 110 D CB 0.307 41.124 40.800 0.027 0.000 0.989 110 D HN 0.325 nan 8.370 nan 0.000 0.469 111 I N 0.585 121.185 120.570 0.050 0.000 2.569 111 I HA 0.323 4.494 4.170 0.001 0.000 0.290 111 I C -0.842 175.130 176.117 -0.241 0.000 1.088 111 I CA -0.580 60.662 61.300 -0.096 0.000 1.047 111 I CB 2.954 40.854 38.000 -0.166 0.000 1.237 111 I HN -0.282 nan 8.210 nan 0.000 0.421 112 I N 5.352 125.686 120.570 -0.393 0.000 2.436 112 I HA 0.378 4.549 4.170 0.001 0.000 0.289 112 I C -1.052 174.739 176.117 -0.542 0.000 1.010 112 I CA -0.457 60.511 61.300 -0.553 0.000 1.098 112 I CB 1.569 39.145 38.000 -0.707 0.000 1.266 112 I HN 0.292 nan 8.210 nan 0.000 0.434 113 F N 3.938 123.791 119.950 -0.161 0.000 2.411 113 F HA 0.282 4.810 4.527 0.001 0.000 0.355 113 F C 0.320 176.086 175.800 -0.056 0.000 1.117 113 F CA -0.575 57.405 58.000 -0.033 0.000 1.139 113 F CB 0.674 39.692 39.000 0.031 0.000 1.120 113 F HN 0.345 nan 8.300 nan 0.000 0.493 114 D N 4.723 125.240 120.400 0.194 0.000 2.441 114 D HA 0.347 4.988 4.640 0.001 0.000 0.231 114 D C -0.892 175.480 176.300 0.120 0.000 1.073 114 D CA -0.316 53.786 54.000 0.170 0.000 0.850 114 D CB 0.621 41.554 40.800 0.222 0.000 1.062 114 D HN 0.378 nan 8.370 nan 0.000 0.524 115 L N 4.565 125.792 121.223 0.007 0.000 2.319 115 L HA 0.387 4.728 4.340 0.001 0.000 0.280 115 L C 0.578 177.286 176.870 -0.270 0.000 1.099 115 L CA -0.338 54.495 54.840 -0.012 0.000 0.828 115 L CB 0.657 42.759 42.059 0.070 0.000 1.150 115 L HN 0.371 nan 8.230 nan 0.000 0.442 116 H N 2.274 121.436 119.070 0.153 0.000 2.907 116 H HA 0.529 5.086 4.556 0.002 0.000 0.361 116 H C -1.036 174.384 175.328 0.154 0.000 1.194 116 H CA -0.869 55.274 56.048 0.159 0.000 1.152 116 H CB 2.379 32.259 29.762 0.196 0.000 1.867 116 H HN 0.578 nan 8.280 nan 0.000 0.561 117 N N -0.893 117.988 118.700 0.301 0.000 2.357 117 N HA 0.353 5.094 4.740 0.001 0.000 0.284 117 N C -1.284 174.340 175.510 0.189 0.000 1.236 117 N CA -0.420 52.748 53.050 0.198 0.000 0.774 117 N CB 3.157 41.720 38.487 0.127 0.000 1.534 117 N HN 0.414 nan 8.380 nan 0.000 0.478 118 T N -1.280 113.361 114.554 0.146 0.000 2.933 118 T HA 0.241 4.592 4.350 0.001 0.000 0.305 118 T C 0.722 175.464 174.700 0.070 0.000 1.092 118 T CA -0.501 61.677 62.100 0.131 0.000 1.008 118 T CB 1.236 70.251 68.868 0.244 0.000 1.102 118 T HN 0.605 nan 8.240 nan 0.000 0.469 119 T N 0.828 115.407 114.554 0.042 0.000 3.118 119 T HA 0.201 4.552 4.350 0.001 0.000 0.260 119 T C 0.892 175.611 174.700 0.031 0.000 1.139 119 T CA 0.068 62.184 62.100 0.026 0.000 1.085 119 T CB -0.063 68.811 68.868 0.011 0.000 0.934 119 T HN 0.378 nan 8.240 nan 0.000 0.518 120 S N 2.747 118.472 115.700 0.041 0.000 2.592 120 S HA 0.289 4.759 4.470 0.001 0.000 0.271 120 S C 0.382 174.956 174.600 -0.043 0.000 1.326 120 S CA -0.609 57.586 58.200 -0.010 0.000 1.024 120 S CB 0.539 63.717 63.200 -0.037 0.000 0.921 120 S HN 0.496 nan 8.310 nan 0.000 0.527 121 N N 2.195 120.853 118.700 -0.070 0.000 3.178 121 N HA 0.160 4.901 4.740 0.001 0.000 0.300 121 N C 0.559 176.050 175.510 -0.032 0.000 1.242 121 N CA 0.131 53.157 53.050 -0.038 0.000 1.192 121 N CB -0.357 38.111 38.487 -0.031 0.000 1.463 121 N HN 0.560 nan 8.380 nan 0.000 0.539 122 M N -0.375 119.225 119.600 0.001 0.000 2.567 122 M HA 0.257 4.738 4.480 0.001 0.000 0.261 122 M C 1.253 177.763 176.300 0.351 0.000 1.180 122 M CA 0.336 55.727 55.300 0.153 0.000 1.143 122 M CB -0.045 32.532 32.600 -0.038 0.000 1.319 122 M HN 0.401 nan 8.290 nan 0.000 0.490 123 G N 0.725 109.637 108.800 0.186 0.000 2.542 123 G HA2 -0.235 3.726 3.960 0.001 0.000 0.235 123 G HA3 -0.235 3.726 3.960 0.001 0.000 0.235 123 G C -0.549 174.430 174.900 0.132 0.000 1.286 123 G CA -0.658 44.533 45.100 0.152 0.000 0.904 123 G HN 0.434 nan 8.290 nan 0.000 0.577 124 C N 0.877 120.219 119.300 0.070 0.000 2.624 124 C HA 0.647 5.108 4.460 0.001 0.000 0.397 124 C C 1.117 176.126 174.990 0.031 0.000 1.331 124 C CA 0.858 59.893 59.018 0.030 0.000 1.716 124 C CB -0.521 27.199 27.740 -0.033 0.000 2.452 124 C HN 1.105 nan 8.230 nan 0.000 0.586 125 T N 4.815 119.413 114.554 0.074 0.000 2.886 125 T HA 0.660 5.011 4.350 0.001 0.000 0.292 125 T C -0.958 173.769 174.700 0.044 0.000 1.012 125 T CA -0.537 61.621 62.100 0.095 0.000 0.982 125 T CB 0.483 69.520 68.868 0.282 0.000 1.018 125 T HN 0.521 nan 8.240 nan 0.000 0.451 126 L N 4.768 125.944 121.223 -0.079 0.000 2.317 126 L HA 0.661 5.002 4.340 0.001 0.000 0.281 126 L C -0.458 176.409 176.870 -0.004 0.000 1.024 126 L CA -1.062 53.616 54.840 -0.270 0.000 0.810 126 L CB 1.774 43.211 42.059 -1.037 0.000 1.240 126 L HN 0.608 nan 8.230 nan 0.000 0.427 127 I N 3.697 124.367 120.570 0.168 0.000 2.362 127 I HA 0.311 4.482 4.170 0.001 0.000 0.289 127 I C -0.715 175.666 176.117 0.439 0.000 0.994 127 I CA -0.489 61.024 61.300 0.354 0.000 1.158 127 I CB 1.858 40.096 38.000 0.396 0.000 1.315 127 I HN 0.320 nan 8.210 nan 0.000 0.451 128 L N 6.413 127.880 121.223 0.406 0.000 2.295 128 L HA 0.386 4.727 4.340 0.001 0.000 0.285 128 L C 0.580 177.530 176.870 0.134 0.000 1.035 128 L CA 0.497 55.536 54.840 0.331 0.000 0.806 128 L CB 1.228 43.474 42.059 0.311 0.000 1.214 128 L HN 0.591 nan 8.230 nan 0.000 0.426 129 E N 1.462 121.719 120.200 0.094 0.000 2.498 129 E HA 0.110 4.461 4.350 0.001 0.000 0.203 129 E C -0.854 175.754 176.600 0.012 0.000 1.013 129 E CA 0.140 56.563 56.400 0.039 0.000 0.927 129 E CB 0.605 30.339 29.700 0.057 0.000 1.012 129 E HN 0.568 nan 8.360 nan 0.000 0.482 130 D N -0.453 119.955 120.400 0.012 0.000 2.375 130 D HA 0.017 4.658 4.640 0.001 0.000 0.241 130 D C 0.477 176.774 176.300 -0.006 0.000 1.361 130 D CA -0.179 53.822 54.000 0.002 0.000 0.995 130 D CB 0.897 41.703 40.800 0.010 0.000 1.312 130 D HN -0.064 nan 8.370 nan 0.000 0.576 131 S N 2.937 118.634 115.700 -0.005 0.000 2.500 131 S HA -0.091 4.380 4.470 0.001 0.000 0.239 131 S C 1.457 176.050 174.600 -0.011 0.000 0.989 131 S CA 0.468 58.664 58.200 -0.007 0.000 0.951 131 S CB 0.019 63.216 63.200 -0.005 0.000 0.759 131 S HN 0.489 nan 8.310 nan 0.000 0.523 132 R N 1.041 121.538 120.500 -0.005 0.000 2.290 132 R HA 0.231 4.572 4.340 0.001 0.000 0.197 132 R C 0.263 176.567 176.300 0.007 0.000 0.913 132 R CA -0.079 56.022 56.100 0.001 0.000 1.040 132 R CB -0.118 30.186 30.300 0.007 0.000 0.992 132 R HN 0.311 nan 8.270 nan 0.000 0.500 133 N N 2.210 120.914 118.700 0.007 0.000 2.406 133 N HA -0.042 4.699 4.740 0.001 0.000 0.274 133 N C 0.131 175.637 175.510 -0.008 0.000 1.249 133 N CA 0.224 53.294 53.050 0.033 0.000 0.951 133 N CB 0.416 38.935 38.487 0.053 0.000 1.241 133 N HN 0.094 nan 8.380 nan 0.000 0.485 134 N N 2.535 121.249 118.700 0.022 0.000 2.289 134 N HA -0.170 4.571 4.740 0.001 0.000 0.184 134 N C 1.204 176.692 175.510 -0.037 0.000 1.016 134 N CA 0.660 53.709 53.050 -0.001 0.000 0.872 134 N CB -0.260 38.251 38.487 0.041 0.000 0.973 134 N HN 0.579 nan 8.380 nan 0.000 0.433 135 F N 1.354 121.182 119.950 -0.202 0.000 2.206 135 F HA 0.052 4.580 4.527 0.002 0.000 0.298 135 F C 2.023 177.558 175.800 -0.441 0.000 1.090 135 F CA 0.746 58.531 58.000 -0.357 0.000 1.323 135 F CB -0.075 38.536 39.000 -0.648 0.000 1.028 135 F HN -0.083 nan 8.300 nan 0.000 0.492 136 L N -0.233 120.765 121.223 -0.374 0.000 2.072 136 L HA -0.177 4.164 4.340 0.001 0.000 0.205 136 L C 2.391 178.766 176.870 -0.825 0.000 1.079 136 L CA 1.055 55.487 54.840 -0.679 0.000 0.752 136 L CB -0.550 41.176 42.059 -0.555 0.000 0.906 136 L HN 0.143 nan 8.230 nan 0.000 0.436 137 I N -0.714 119.574 120.570 -0.469 0.000 2.163 137 I HA -0.311 3.860 4.170 0.001 0.000 0.243 137 I C 2.703 178.666 176.117 -0.257 0.000 1.085 137 I CA 1.188 62.318 61.300 -0.285 0.000 1.347 137 I CB -0.406 37.505 38.000 -0.148 0.000 1.044 137 I HN 0.377 nan 8.210 nan 0.000 0.408 138 Q N 0.236 119.831 119.800 -0.341 0.000 2.050 138 Q HA -0.243 4.098 4.340 0.001 0.000 0.202 138 Q C 2.247 177.822 176.000 -0.707 0.000 0.980 138 Q CA 1.966 57.563 55.803 -0.343 0.000 0.840 138 Q CB -0.438 28.119 28.738 -0.303 0.000 0.898 138 Q HN 0.592 nan 8.270 nan 0.000 0.424 139 M N -0.262 118.542 119.600 -1.327 0.000 2.073 139 M HA -0.197 4.284 4.480 0.001 0.000 0.258 139 M C 1.613 177.617 176.300 -0.493 0.000 1.070 139 M CA 1.740 55.990 55.300 -1.749 0.000 1.103 139 M CB -0.198 31.586 32.600 -1.360 0.000 1.321 139 M HN -0.000 nan 8.290 nan 0.000 0.405 140 F N -0.128 119.573 119.950 -0.415 0.000 2.186 140 F HA -0.103 4.425 4.527 0.002 0.000 0.299 140 F C 2.555 178.279 175.800 -0.128 0.000 1.090 140 F CA 1.642 59.528 58.000 -0.191 0.000 1.307 140 F CB -1.786 37.151 39.000 -0.105 0.000 1.019 140 F HN 0.442 nan 8.300 nan 0.000 0.489 141 H N -1.055 118.007 119.070 -0.012 0.000 2.352 141 H HA -0.257 4.300 4.556 0.001 0.000 0.299 141 H C 2.205 177.511 175.328 -0.038 0.000 1.097 141 H CA 2.124 58.150 56.048 -0.036 0.000 1.311 141 H CB -0.756 28.985 29.762 -0.035 0.000 1.377 141 H HN 0.248 nan 8.280 nan 0.000 0.504 142 Y N 0.221 120.362 120.300 -0.265 0.000 2.145 142 Y HA -0.145 4.406 4.550 0.002 0.000 0.286 142 Y C 2.338 178.111 175.900 -0.211 0.000 1.145 142 Y CA 2.002 59.968 58.100 -0.223 0.000 1.148 142 Y CB -0.336 38.084 38.460 -0.067 0.000 0.981 142 Y HN 0.232 nan 8.280 nan 0.000 0.507 143 I N 0.144 120.687 120.570 -0.044 0.000 2.179 143 I HA -0.331 3.840 4.170 0.001 0.000 0.242 143 I C 2.319 178.277 176.117 -0.267 0.000 1.088 143 I CA 1.587 62.824 61.300 -0.105 0.000 1.357 143 I CB -0.450 37.551 38.000 0.002 0.000 1.051 143 I HN 0.147 nan 8.210 nan 0.000 0.409 144 K N 0.355 120.614 120.400 -0.235 0.000 2.001 144 K HA -0.196 4.125 4.320 0.001 0.000 0.214 144 K C 2.150 178.560 176.600 -0.317 0.000 1.050 144 K CA 2.287 58.419 56.287 -0.258 0.000 0.934 144 K CB -0.597 31.786 32.500 -0.196 0.000 0.718 144 K HN 0.288 nan 8.250 nan 0.000 0.443 145 T N 0.901 115.226 114.554 -0.383 0.000 2.708 145 T HA -0.122 4.229 4.350 0.001 0.000 0.266 145 T C 2.148 176.596 174.700 -0.419 0.000 1.037 145 T CA 1.613 63.478 62.100 -0.391 0.000 1.146 145 T CB -0.248 68.312 68.868 -0.513 0.000 0.865 145 T HN 0.171 nan 8.240 nan 0.000 0.435 146 S N 1.449 116.785 115.700 -0.606 0.000 2.365 146 S HA -0.046 4.425 4.470 0.001 0.000 0.225 146 S C 2.019 176.280 174.600 -0.565 0.000 1.039 146 S CA 1.072 58.832 58.200 -0.733 0.000 1.033 146 S CB -0.548 61.875 63.200 -1.296 0.000 0.887 146 S HN 0.348 nan 8.310 nan 0.000 0.447 147 L N 1.217 122.153 121.223 -0.477 0.000 2.141 147 L HA 0.031 4.372 4.340 0.001 0.000 0.209 147 L C 1.337 178.105 176.870 -0.169 0.000 1.094 147 L CA 0.056 54.751 54.840 -0.243 0.000 0.763 147 L CB -0.763 41.192 42.059 -0.173 0.000 0.908 147 L HN 0.236 nan 8.230 nan 0.000 0.437 148 A N 0.793 123.493 122.820 -0.199 0.000 2.609 148 A HA -0.001 4.320 4.320 0.001 0.000 0.232 148 A C -1.358 176.162 177.584 -0.107 0.000 1.041 148 A CA -0.484 51.461 52.037 -0.153 0.000 0.753 148 A CB -0.421 18.484 19.000 -0.157 0.000 0.966 148 A HN 0.142 nan 8.150 nan 0.000 0.510 149 P HA 0.139 nan 4.420 nan 0.000 0.249 149 P C 0.003 177.249 177.300 -0.090 0.000 1.229 149 P CA -0.299 62.751 63.100 -0.084 0.000 0.788 149 P CB -0.087 31.579 31.700 -0.056 0.000 1.072 150 L N 2.650 123.821 121.223 -0.087 0.000 2.615 150 L HA 0.139 4.480 4.340 0.001 0.000 0.271 150 L C -2.145 174.635 176.870 -0.149 0.000 1.183 150 L CA -1.510 53.278 54.840 -0.088 0.000 0.933 150 L CB -0.699 41.322 42.059 -0.062 0.000 1.199 150 L HN -0.094 nan 8.230 nan 0.000 0.487 151 P HA 0.086 nan 4.420 nan 0.000 0.266 151 P C -1.056 175.995 177.300 -0.416 0.000 1.195 151 P CA -0.263 62.649 63.100 -0.313 0.000 0.768 151 P CB 0.617 32.201 31.700 -0.193 0.000 0.838 152 C N 4.708 123.590 119.300 -0.697 0.000 2.752 152 C HA 0.543 5.004 4.460 0.001 0.000 0.360 152 C C -1.428 173.062 174.990 -0.833 0.000 1.081 152 C CA -0.486 58.181 59.018 -0.585 0.000 1.272 152 C CB -0.622 26.914 27.740 -0.339 0.000 1.754 152 C HN 0.529 nan 8.230 nan 0.000 0.483 153 Y N 3.464 123.454 120.300 -0.516 0.000 2.528 153 Y HA 0.707 5.258 4.550 0.002 0.000 0.335 153 Y C 0.219 175.888 175.900 -0.386 0.000 1.093 153 Y CA -0.882 56.785 58.100 -0.721 0.000 1.134 153 Y CB 1.574 38.849 38.460 -1.975 0.000 1.253 153 Y HN 0.423 nan 8.280 nan 0.000 0.478 154 V N 2.386 122.293 119.914 -0.011 0.000 2.378 154 V HA 0.153 4.274 4.120 0.001 0.000 0.288 154 V C -1.193 175.153 176.094 0.421 0.000 1.016 154 V CA -0.978 61.413 62.300 0.151 0.000 0.840 154 V CB 0.771 32.702 31.823 0.181 0.000 0.994 154 V HN 0.565 nan 8.190 nan 0.000 0.431 155 Y N 6.061 126.562 120.300 0.335 0.000 2.350 155 Y HA 0.600 5.151 4.550 0.001 0.000 0.340 155 Y C -0.500 175.579 175.900 0.299 0.000 1.006 155 Y CA -1.336 57.006 58.100 0.404 0.000 1.166 155 Y CB 1.367 40.068 38.460 0.401 0.000 1.168 155 Y HN 0.581 nan 8.280 nan 0.000 0.502 156 L N 8.019 129.289 121.223 0.078 0.000 2.275 156 L HA 0.408 4.749 4.340 0.001 0.000 0.288 156 L C -0.111 176.554 176.870 -0.341 0.000 1.046 156 L CA 0.325 55.119 54.840 -0.076 0.000 0.805 156 L CB 0.668 42.737 42.059 0.017 0.000 1.193 156 L HN 0.809 nan 8.230 nan 0.000 0.426 157 I N 2.151 122.537 120.570 -0.306 0.000 3.445 157 I HA 0.061 4.232 4.170 0.001 0.000 0.288 157 I C 0.405 176.344 176.117 -0.297 0.000 1.198 157 I CA -0.107 60.959 61.300 -0.391 0.000 1.417 157 I CB 0.067 37.859 38.000 -0.346 0.000 1.205 157 I HN 0.658 nan 8.210 nan 0.000 0.448 158 E N 3.708 123.806 120.200 -0.172 0.000 2.529 158 E HA -0.066 4.285 4.350 0.001 0.000 0.259 158 E C -0.134 176.370 176.600 -0.159 0.000 0.966 158 E CA 0.244 56.584 56.400 -0.101 0.000 0.937 158 E CB 0.026 29.703 29.700 -0.038 0.000 0.923 158 E HN 0.498 nan 8.360 nan 0.000 0.468 159 H N 1.347 120.361 119.070 -0.094 0.000 3.247 159 H HA 0.474 5.031 4.556 0.001 0.000 0.262 159 H C -2.216 173.061 175.328 -0.085 0.000 1.646 159 H CA -2.413 53.592 56.048 -0.072 0.000 1.600 159 H CB 1.449 31.181 29.762 -0.050 0.000 1.635 159 H HN 0.337 nan 8.280 nan 0.000 0.915 160 P HA 0.138 nan 4.420 nan 0.000 0.322 160 P C 0.385 177.653 177.300 -0.053 0.000 1.305 160 P CA 0.519 63.614 63.100 -0.009 0.000 1.114 160 P CB 1.080 32.742 31.700 -0.063 0.000 1.600 161 S N -1.861 113.791 115.700 -0.080 0.000 2.615 161 S HA 0.250 4.721 4.470 0.001 0.000 0.277 161 S C 0.983 175.563 174.600 -0.034 0.000 1.068 161 S CA -0.192 57.966 58.200 -0.070 0.000 1.315 161 S CB -0.575 62.556 63.200 -0.115 0.000 1.193 161 S HN -0.032 nan 8.310 nan 0.000 0.656 162 L N 1.338 122.566 121.223 0.009 0.000 2.728 162 L HA 0.435 4.776 4.340 0.001 0.000 0.238 162 L C 0.510 177.295 176.870 -0.143 0.000 1.143 162 L CA -0.102 54.746 54.840 0.013 0.000 0.937 162 L CB 0.367 42.502 42.059 0.127 0.000 1.225 162 L HN 0.215 nan 8.230 nan 0.000 0.507 163 K N 0.398 120.727 120.400 -0.119 0.000 2.382 163 K HA 0.098 4.419 4.320 0.001 0.000 0.275 163 K C -0.828 175.692 176.600 -0.134 0.000 1.009 163 K CA -0.116 56.041 56.287 -0.217 0.000 0.970 163 K CB 0.534 32.983 32.500 -0.084 0.000 0.934 163 K HN -0.075 nan 8.250 nan 0.000 0.479 164 Y N 0.800 121.124 120.300 0.040 0.000 2.307 164 Y HA 0.361 4.912 4.550 0.001 0.000 0.324 164 Y C 0.596 176.537 175.900 0.068 0.000 1.238 164 Y CA -1.306 56.824 58.100 0.050 0.000 1.280 164 Y CB 1.264 39.757 38.460 0.055 0.000 1.248 164 Y HN 0.555 nan 8.280 nan 0.000 0.508 165 A N 2.035 125.010 122.820 0.257 0.000 3.094 165 A HA 0.292 4.613 4.320 0.001 0.000 0.288 165 A C 0.212 177.957 177.584 0.267 0.000 1.519 165 A CA -0.649 51.517 52.037 0.215 0.000 1.227 165 A CB -1.435 17.671 19.000 0.177 0.000 1.175 165 A HN 0.758 nan 8.150 nan 0.000 0.568 166 T N -1.589 113.098 114.554 0.222 0.000 2.788 166 T HA 0.249 4.600 4.350 0.001 0.000 0.287 166 T C 1.426 176.123 174.700 -0.005 0.000 1.007 166 T CA 0.404 62.606 62.100 0.170 0.000 1.005 166 T CB 0.547 69.510 68.868 0.158 0.000 1.012 166 T HN 0.305 nan 8.240 nan 0.000 0.530 167 T N 0.880 115.338 114.554 -0.160 0.000 2.746 167 T HA -0.117 4.233 4.350 0.001 0.000 0.267 167 T C 2.029 176.487 174.700 -0.403 0.000 1.039 167 T CA 1.287 62.960 62.100 -0.711 0.000 1.142 167 T CB -0.228 68.462 68.868 -0.297 0.000 0.866 167 T HN 0.728 nan 8.240 nan 0.000 0.444 168 R N 1.934 122.375 120.500 -0.099 0.000 2.313 168 R HA 0.102 4.443 4.340 0.001 0.000 0.199 168 R C 1.918 178.170 176.300 -0.079 0.000 0.958 168 R CA 1.059 57.105 56.100 -0.090 0.000 1.047 168 R CB -0.744 29.537 30.300 -0.031 0.000 0.955 168 R HN 0.474 nan 8.270 nan 0.000 0.481 169 S N 0.501 116.170 115.700 -0.051 0.000 2.555 169 S HA 0.030 4.501 4.470 0.001 0.000 0.230 169 S C 1.902 176.499 174.600 -0.004 0.000 0.978 169 S CA 0.103 58.302 58.200 -0.002 0.000 0.934 169 S CB -0.465 62.766 63.200 0.052 0.000 0.766 169 S HN 0.313 nan 8.310 nan 0.000 0.533 170 I N 1.788 122.339 120.570 -0.032 0.000 2.286 170 I HA -0.079 4.092 4.170 0.001 0.000 0.248 170 I C 1.813 177.938 176.117 0.014 0.000 1.115 170 I CA 0.623 61.938 61.300 0.025 0.000 1.392 170 I CB -0.758 37.266 38.000 0.041 0.000 1.065 170 I HN 0.406 nan 8.210 nan 0.000 0.418 171 A N 0.697 123.493 122.820 -0.039 0.000 2.366 171 A HA 0.077 4.398 4.320 0.001 0.000 0.249 171 A C 1.316 178.838 177.584 -0.104 0.000 1.084 171 A CA -0.206 51.803 52.037 -0.047 0.000 0.794 171 A CB 0.347 19.294 19.000 -0.089 0.000 1.034 171 A HN 0.179 nan 8.150 nan 0.000 0.491 172 K N -0.437 119.852 120.400 -0.186 0.000 2.057 172 K HA -0.117 4.204 4.320 0.001 0.000 0.207 172 K C -0.627 175.638 176.600 -0.558 0.000 1.049 172 K CA 1.587 57.615 56.287 -0.432 0.000 0.931 172 K CB -0.195 31.926 32.500 -0.633 0.000 0.714 172 K HN 0.671 nan 8.250 nan 0.000 0.440 173 Y N 0.746 120.990 120.300 -0.094 0.000 2.842 173 Y HA 0.275 4.826 4.550 0.001 0.000 0.334 173 Y C -2.517 173.318 175.900 -0.108 0.000 1.019 173 Y CA -3.527 54.519 58.100 -0.090 0.000 1.258 173 Y CB 0.557 38.969 38.460 -0.080 0.000 1.106 173 Y HN -0.051 nan 8.280 nan 0.000 0.545 174 P HA 0.171 nan 4.420 nan 0.000 0.276 174 P C -0.709 176.639 177.300 0.080 0.000 1.235 174 P CA -0.074 63.033 63.100 0.011 0.000 0.772 174 P CB 1.313 33.031 31.700 0.029 0.000 0.871 175 V N 3.795 123.748 119.914 0.066 0.000 2.409 175 V HA 0.573 4.694 4.120 0.001 0.000 0.290 175 V C 0.651 176.922 176.094 0.294 0.000 1.017 175 V CA -0.618 61.836 62.300 0.257 0.000 0.841 175 V CB 1.694 33.694 31.823 0.295 0.000 1.003 175 V HN 0.677 nan 8.190 nan 0.000 0.426 176 G N 4.629 113.628 108.800 0.331 0.000 2.356 176 G HA2 0.714 4.674 3.960 0.001 0.000 0.298 176 G HA3 0.714 4.674 3.960 0.001 0.000 0.298 176 G C -0.721 174.367 174.900 0.313 0.000 1.145 176 G CA -0.418 44.887 45.100 0.342 0.000 0.850 176 G HN 0.628 nan 8.290 nan 0.000 0.487 177 I N 1.599 122.365 120.570 0.327 0.000 2.411 177 I HA 0.282 4.453 4.170 0.001 0.000 0.284 177 I C -0.420 175.858 176.117 0.269 0.000 1.012 177 I CA -0.427 61.017 61.300 0.240 0.000 1.119 177 I CB 2.026 40.139 38.000 0.189 0.000 1.261 177 I HN 0.463 nan 8.210 nan 0.000 0.448 178 E N 5.288 125.635 120.200 0.245 0.000 2.199 178 E HA 0.696 5.047 4.350 0.001 0.000 0.269 178 E C -1.578 175.128 176.600 0.176 0.000 0.899 178 E CA -0.601 55.954 56.400 0.258 0.000 0.772 178 E CB 2.281 32.173 29.700 0.319 0.000 1.155 178 E HN 0.286 nan 8.360 nan 0.000 0.408 179 V N 2.684 122.690 119.914 0.155 0.000 2.686 179 V HA 0.868 4.989 4.120 0.001 0.000 0.306 179 V C 0.116 176.269 176.094 0.098 0.000 1.065 179 V CA -0.513 61.852 62.300 0.110 0.000 0.894 179 V CB 1.687 33.560 31.823 0.083 0.000 1.004 179 V HN 0.761 nan 8.190 nan 0.000 0.424 180 G N 3.917 112.766 108.800 0.081 0.000 2.684 180 G HA2 0.802 4.763 3.960 0.001 0.000 0.290 180 G HA3 0.802 4.763 3.960 0.001 0.000 0.290 180 G C -3.404 171.523 174.900 0.045 0.000 1.425 180 G CA -1.391 43.743 45.100 0.058 0.000 0.822 180 G HN 0.486 nan 8.290 nan 0.000 0.482 181 P HA 0.296 nan 4.420 nan 0.000 0.285 181 P C -1.011 176.299 177.300 0.015 0.000 1.259 181 P CA -0.102 63.009 63.100 0.019 0.000 0.794 181 P CB 1.811 33.516 31.700 0.008 0.000 0.940 182 Q N 3.703 123.512 119.800 0.016 0.000 2.320 182 Q HA 0.442 4.783 4.340 0.001 0.000 0.272 182 Q C -2.911 173.088 176.000 -0.002 0.000 1.023 182 Q CA -2.250 53.556 55.803 0.004 0.000 0.855 182 Q CB 2.461 31.204 28.738 0.008 0.000 1.367 182 Q HN 0.212 nan 8.270 nan 0.000 0.406 183 P HA 0.022 nan 4.420 nan 0.000 0.271 183 P C -1.076 176.209 177.300 -0.024 0.000 1.218 183 P CA 0.052 63.137 63.100 -0.025 0.000 0.780 183 P CB 0.570 32.249 31.700 -0.034 0.000 0.901 184 Q N 0.914 120.697 119.800 -0.029 0.000 2.395 184 Q HA 0.319 4.660 4.340 0.001 0.000 0.271 184 Q C 1.415 177.397 176.000 -0.030 0.000 1.026 184 Q CA 1.141 56.929 55.803 -0.024 0.000 0.900 184 Q CB -0.231 28.485 28.738 -0.037 0.000 1.266 184 Q HN 0.819 nan 8.270 nan 0.000 0.430 185 G N 0.577 109.363 108.800 -0.023 0.000 2.168 185 G HA2 -0.255 3.706 3.960 0.001 0.000 0.263 185 G HA3 -0.255 3.706 3.960 0.001 0.000 0.263 185 G C -0.131 174.743 174.900 -0.043 0.000 0.977 185 G CA 0.171 45.252 45.100 -0.031 0.000 0.659 185 G HN 0.433 nan 8.290 nan 0.000 0.533 186 V N 1.159 121.045 119.914 -0.046 0.000 2.417 186 V HA 0.546 4.667 4.120 0.001 0.000 0.291 186 V C 0.611 176.656 176.094 -0.081 0.000 1.024 186 V CA -0.761 61.501 62.300 -0.063 0.000 0.861 186 V CB 1.894 33.685 31.823 -0.053 0.000 0.985 186 V HN 0.257 nan 8.190 nan 0.000 0.436 187 L N 6.228 127.373 121.223 -0.129 0.000 2.268 187 L HA 0.465 4.806 4.340 0.001 0.000 0.289 187 L C 0.544 177.318 176.870 -0.160 0.000 1.064 187 L CA -0.116 54.613 54.840 -0.185 0.000 0.824 187 L CB 0.456 42.306 42.059 -0.349 0.000 1.202 187 L HN 0.602 nan 8.230 nan 0.000 0.433 188 R N 1.640 122.072 120.500 -0.113 0.000 2.500 188 R HA 0.426 4.767 4.340 0.001 0.000 0.277 188 R C 0.744 176.988 176.300 -0.094 0.000 1.026 188 R CA -0.062 55.985 56.100 -0.089 0.000 1.058 188 R CB 1.592 31.860 30.300 -0.054 0.000 1.078 188 R HN 0.717 nan 8.270 nan 0.000 0.509 189 A N 1.828 124.600 122.820 -0.079 0.000 1.943 189 A HA -0.119 4.202 4.320 0.001 0.000 0.213 189 A C 1.305 178.864 177.584 -0.042 0.000 1.181 189 A CA 1.114 53.110 52.037 -0.068 0.000 0.653 189 A CB -0.192 18.771 19.000 -0.062 0.000 0.833 189 A HN 0.857 nan 8.150 nan 0.000 0.451 190 D N 1.140 121.521 120.400 -0.031 0.000 2.104 190 D HA -0.204 4.437 4.640 0.001 0.000 0.194 190 D C 1.650 177.944 176.300 -0.010 0.000 0.994 190 D CA 1.307 55.297 54.000 -0.017 0.000 0.830 190 D CB -0.667 40.126 40.800 -0.011 0.000 0.959 190 D HN 0.335 nan 8.370 nan 0.000 0.452 191 I N 0.378 120.940 120.570 -0.012 0.000 2.179 191 I HA -0.167 4.004 4.170 0.001 0.000 0.242 191 I C 2.658 178.774 176.117 -0.002 0.000 1.088 191 I CA 0.663 61.962 61.300 -0.001 0.000 1.357 191 I CB -0.946 37.052 38.000 -0.002 0.000 1.051 191 I HN 0.099 nan 8.210 nan 0.000 0.409 192 L N 0.696 121.906 121.223 -0.023 0.000 2.083 192 L HA -0.261 4.080 4.340 0.001 0.000 0.209 192 L C 2.186 179.048 176.870 -0.013 0.000 1.083 192 L CA 1.759 56.583 54.840 -0.027 0.000 0.752 192 L CB -0.278 41.747 42.059 -0.057 0.000 0.899 192 L HN 0.193 nan 8.230 nan 0.000 0.433 193 D N -1.043 119.350 120.400 -0.012 0.000 2.097 193 D HA -0.240 4.401 4.640 0.001 0.000 0.195 193 D C 2.188 178.496 176.300 0.013 0.000 0.989 193 D CA 1.428 55.428 54.000 -0.001 0.000 0.827 193 D CB 0.092 40.890 40.800 -0.004 0.000 0.966 193 D HN 0.396 nan 8.370 nan 0.000 0.456 194 Q N -0.519 119.289 119.800 0.014 0.000 2.084 194 Q HA -0.146 4.195 4.340 0.001 0.000 0.202 194 Q C 2.245 178.265 176.000 0.032 0.000 0.978 194 Q CA 1.199 57.016 55.803 0.022 0.000 0.844 194 Q CB -0.198 28.552 28.738 0.020 0.000 0.898 194 Q HN 0.399 nan 8.270 nan 0.000 0.426 195 M N 0.847 120.469 119.600 0.037 0.000 2.175 195 M HA -0.176 4.305 4.480 0.001 0.000 0.264 195 M C 2.225 178.570 176.300 0.076 0.000 1.063 195 M CA 1.450 56.783 55.300 0.055 0.000 1.119 195 M CB -0.006 32.631 32.600 0.061 0.000 1.377 195 M HN 0.067 nan 8.290 nan 0.000 0.415 196 R N 0.050 120.595 120.500 0.076 0.000 2.148 196 R HA -0.101 4.240 4.340 0.001 0.000 0.223 196 R C 1.669 178.003 176.300 0.057 0.000 1.088 196 R CA 1.178 57.356 56.100 0.129 0.000 0.985 196 R CB -0.340 30.037 30.300 0.129 0.000 0.880 196 R HN 0.363 nan 8.270 nan 0.000 0.451 197 K N 0.626 121.037 120.400 0.019 0.000 2.031 197 K HA -0.025 4.296 4.320 0.001 0.000 0.205 197 K C 2.247 178.839 176.600 -0.013 0.000 1.049 197 K CA 1.660 57.928 56.287 -0.031 0.000 0.939 197 K CB -0.169 32.345 32.500 0.023 0.000 0.717 197 K HN 0.201 nan 8.250 nan 0.000 0.438 198 M N 0.715 120.342 119.600 0.044 0.000 2.088 198 M HA -0.247 4.234 4.480 0.001 0.000 0.256 198 M C 2.235 178.517 176.300 -0.030 0.000 1.071 198 M CA 1.801 57.127 55.300 0.043 0.000 1.097 198 M CB -0.512 32.094 32.600 0.012 0.000 1.315 198 M HN 0.116 nan 8.290 nan 0.000 0.406 199 I N -0.433 120.088 120.570 -0.082 0.000 2.226 199 I HA -0.310 3.861 4.170 0.001 0.000 0.245 199 I C 2.629 178.632 176.117 -0.191 0.000 1.100 199 I CA 1.107 62.278 61.300 -0.214 0.000 1.374 199 I CB -0.572 37.348 38.000 -0.133 0.000 1.057 199 I HN 0.278 nan 8.210 nan 0.000 0.413 200 K N 0.576 120.885 120.400 -0.151 0.000 2.059 200 K HA -0.253 4.068 4.320 0.001 0.000 0.212 200 K C 2.124 178.634 176.600 -0.150 0.000 1.050 200 K CA 1.895 58.067 56.287 -0.193 0.000 0.927 200 K CB -0.323 32.013 32.500 -0.274 0.000 0.714 200 K HN 0.448 nan 8.250 nan 0.000 0.447 201 H N -0.348 118.763 119.070 0.068 0.000 2.363 201 H HA 0.017 4.574 4.556 0.001 0.000 0.301 201 H C 2.069 177.544 175.328 0.244 0.000 1.074 201 H CA 1.182 57.358 56.048 0.213 0.000 1.354 201 H CB -0.301 29.559 29.762 0.163 0.000 1.397 201 H HN 0.322 nan 8.280 nan 0.000 0.516 202 A N 1.446 124.372 122.820 0.177 0.000 1.873 202 A HA -0.149 4.172 4.320 0.001 0.000 0.218 202 A C 2.645 180.326 177.584 0.161 0.000 1.193 202 A CA 1.412 53.515 52.037 0.109 0.000 0.629 202 A CB -1.025 17.823 19.000 -0.254 0.000 0.826 202 A HN 0.295 nan 8.150 nan 0.000 0.447 203 L N -0.779 120.452 121.223 0.014 0.000 2.201 203 L HA -0.143 4.198 4.340 0.001 0.000 0.212 203 L C 1.736 178.654 176.870 0.080 0.000 1.105 203 L CA 1.055 55.929 54.840 0.056 0.000 0.775 203 L CB -0.463 41.557 42.059 -0.064 0.000 0.913 203 L HN 0.305 nan 8.230 nan 0.000 0.440 204 D N -0.610 119.844 120.400 0.089 0.000 2.194 204 D HA -0.154 4.487 4.640 0.001 0.000 0.204 204 D C 1.780 178.061 176.300 -0.031 0.000 0.964 204 D CA 0.769 54.789 54.000 0.033 0.000 0.846 204 D CB -0.001 40.917 40.800 0.196 0.000 0.962 204 D HN 0.177 nan 8.370 nan 0.000 0.490 205 F N 1.609 121.475 119.950 -0.141 0.000 2.031 205 F HA -0.154 4.374 4.527 0.002 0.000 0.295 205 F C 2.116 177.898 175.800 -0.030 0.000 1.133 205 F CA 1.338 59.141 58.000 -0.329 0.000 1.188 205 F CB -0.452 38.310 39.000 -0.396 0.000 0.974 205 F HN -0.167 nan 8.300 nan 0.000 0.473 206 I N 0.081 120.731 120.570 0.134 0.000 2.181 206 I HA -0.440 3.730 4.170 0.001 0.000 0.247 206 I C 2.694 178.890 176.117 0.131 0.000 1.081 206 I CA 2.075 63.473 61.300 0.163 0.000 1.340 206 I CB -0.977 37.204 38.000 0.301 0.000 1.036 206 I HN 0.396 nan 8.210 nan 0.000 0.417 207 H N 0.314 119.366 119.070 -0.031 0.000 2.353 207 H HA -0.181 4.375 4.556 0.001 0.000 0.300 207 H C 2.299 177.574 175.328 -0.088 0.000 1.090 207 H CA 2.122 58.122 56.048 -0.081 0.000 1.327 207 H CB -0.006 29.654 29.762 -0.171 0.000 1.383 207 H HN 0.496 nan 8.280 nan 0.000 0.508 208 H N -1.189 117.829 119.070 -0.086 0.000 2.357 208 H HA -0.121 4.436 4.556 0.001 0.000 0.301 208 H C 2.081 177.342 175.328 -0.111 0.000 1.082 208 H CA 1.183 57.148 56.048 -0.139 0.000 1.342 208 H CB -0.169 29.556 29.762 -0.063 0.000 1.389 208 H HN 0.263 nan 8.280 nan 0.000 0.511 209 F N 1.972 121.837 119.950 -0.141 0.000 2.095 209 F HA -0.274 4.254 4.527 0.002 0.000 0.298 209 F C 1.968 177.749 175.800 -0.032 0.000 1.104 209 F CA 1.423 59.373 58.000 -0.083 0.000 1.232 209 F CB -0.233 38.633 39.000 -0.223 0.000 0.987 209 F HN 0.053 nan 8.300 nan 0.000 0.475 210 N N 0.582 119.315 118.700 0.055 0.000 2.120 210 N HA -0.159 4.582 4.740 0.001 0.000 0.188 210 N C 1.552 177.024 175.510 -0.063 0.000 1.024 210 N CA 1.456 54.526 53.050 0.033 0.000 0.852 210 N CB -0.564 38.000 38.487 0.127 0.000 1.003 210 N HN 0.340 nan 8.380 nan 0.000 0.424 211 E N -0.250 119.846 120.200 -0.173 0.000 2.515 211 E HA 0.002 4.353 4.350 0.001 0.000 0.201 211 E C 0.989 177.506 176.600 -0.138 0.000 1.071 211 E CA 0.607 56.902 56.400 -0.175 0.000 0.880 211 E CB -0.309 29.242 29.700 -0.250 0.000 0.828 211 E HN 0.502 nan 8.360 nan 0.000 0.540 212 G N 0.900 109.591 108.800 -0.182 0.000 2.179 212 G HA2 -0.223 3.738 3.960 0.001 0.000 0.220 212 G HA3 -0.223 3.738 3.960 0.001 0.000 0.220 212 G C 0.360 175.122 174.900 -0.229 0.000 0.990 212 G CA -0.232 44.748 45.100 -0.201 0.000 0.646 212 G HN 0.091 nan 8.290 nan 0.000 0.517 213 K N 1.181 121.431 120.400 -0.250 0.000 2.527 213 K HA 0.174 4.495 4.320 0.001 0.000 0.278 213 K C 0.531 176.892 176.600 -0.399 0.000 0.981 213 K CA 0.298 56.370 56.287 -0.359 0.000 1.009 213 K CB 0.743 32.944 32.500 -0.497 0.000 0.895 213 K HN 0.628 nan 8.250 nan 0.000 0.493 214 E N 2.570 122.544 120.200 -0.377 0.000 2.231 214 E HA 0.245 4.596 4.350 0.001 0.000 0.277 214 E C -1.260 175.102 176.600 -0.396 0.000 0.999 214 E CA -0.526 55.732 56.400 -0.238 0.000 0.827 214 E CB 0.573 30.204 29.700 -0.115 0.000 1.101 214 E HN 0.219 nan 8.360 nan 0.000 0.393 215 F N 5.080 125.067 119.950 0.062 0.000 2.467 215 F HA 0.376 4.904 4.527 0.001 0.000 0.336 215 F C -1.893 173.955 175.800 0.081 0.000 1.123 215 F CA -2.388 55.672 58.000 0.101 0.000 0.964 215 F CB 1.471 40.577 39.000 0.176 0.000 1.136 215 F HN 0.347 nan 8.300 nan 0.000 0.447 216 P HA 0.111 nan 4.420 nan 0.000 0.269 216 P C -2.661 174.712 177.300 0.121 0.000 1.215 216 P CA -1.355 61.821 63.100 0.126 0.000 0.780 216 P CB 0.049 31.803 31.700 0.090 0.000 0.898 217 P HA -0.071 nan 4.420 nan 0.000 0.260 217 P C 0.100 177.395 177.300 -0.009 0.000 1.172 217 P CA 0.523 63.642 63.100 0.033 0.000 0.760 217 P CB -0.146 31.565 31.700 0.018 0.000 0.773 218 C N 1.805 121.067 119.300 -0.064 0.000 3.028 218 C HA 0.964 5.425 4.460 0.001 0.000 0.338 218 C C -0.691 174.164 174.990 -0.225 0.000 1.366 218 C CA -1.043 57.848 59.018 -0.211 0.000 1.610 218 C CB 1.225 28.715 27.740 -0.416 0.000 2.063 218 C HN 0.611 nan 8.230 nan 0.000 0.463 219 A N 1.054 123.680 122.820 -0.324 0.000 2.429 219 A HA 0.779 5.100 4.320 0.001 0.000 0.289 219 A C -0.774 176.702 177.584 -0.180 0.000 1.043 219 A CA -0.398 51.524 52.037 -0.191 0.000 0.722 219 A CB 0.673 19.602 19.000 -0.118 0.000 1.243 219 A HN 1.753 nan 8.150 nan 0.000 0.415 220 I N -1.141 119.373 120.570 -0.094 0.000 2.846 220 I HA 0.787 4.958 4.170 0.001 0.000 0.307 220 I C -0.290 175.813 176.117 -0.024 0.000 1.053 220 I CA -0.764 60.525 61.300 -0.020 0.000 1.050 220 I CB 2.015 40.045 38.000 0.050 0.000 1.239 220 I HN 0.653 nan 8.210 nan 0.000 0.439 221 E N 3.412 123.598 120.200 -0.022 0.000 2.227 221 E HA 0.563 4.914 4.350 0.001 0.000 0.282 221 E C -0.937 175.653 176.600 -0.018 0.000 1.015 221 E CA -0.777 55.584 56.400 -0.065 0.000 0.823 221 E CB 1.681 31.327 29.700 -0.090 0.000 1.081 221 E HN 0.633 nan 8.360 nan 0.000 0.396 222 V N 1.677 121.553 119.914 -0.064 0.000 3.074 222 V HA 0.555 4.676 4.120 0.001 0.000 0.314 222 V C -1.469 174.580 176.094 -0.076 0.000 1.117 222 V CA -0.852 61.489 62.300 0.067 0.000 1.014 222 V CB 1.365 33.255 31.823 0.110 0.000 1.057 222 V HN 0.610 nan 8.190 nan 0.000 0.438 223 Y N 1.473 121.886 120.300 0.188 0.000 2.388 223 Y HA 0.539 5.090 4.550 0.001 0.000 0.328 223 Y C 0.371 176.403 175.900 0.221 0.000 0.963 223 Y CA -0.549 57.694 58.100 0.239 0.000 1.240 223 Y CB 1.545 40.286 38.460 0.467 0.000 1.118 223 Y HN 0.718 nan 8.280 nan 0.000 0.484 224 K N 5.318 125.833 120.400 0.192 0.000 2.258 224 K HA 0.322 4.643 4.320 0.001 0.000 0.284 224 K C -0.032 176.615 176.600 0.078 0.000 1.051 224 K CA -0.418 55.912 56.287 0.071 0.000 0.923 224 K CB 0.798 33.299 32.500 0.002 0.000 1.046 224 K HN 0.856 nan 8.250 nan 0.000 0.474 225 I N 5.809 126.368 120.570 -0.017 0.000 2.948 225 I HA -0.114 4.057 4.170 0.001 0.000 0.290 225 I C 0.895 176.942 176.117 -0.117 0.000 1.226 225 I CA 0.454 61.755 61.300 0.001 0.000 1.413 225 I CB 0.586 38.532 38.000 -0.090 0.000 1.352 225 I HN 0.914 nan 8.210 nan 0.000 0.597 226 I N 3.663 124.223 120.570 -0.016 0.000 4.547 226 I HA 0.399 4.570 4.170 0.001 0.000 0.303 226 I C -0.123 176.042 176.117 0.078 0.000 1.188 226 I CA -0.073 61.241 61.300 0.023 0.000 1.320 226 I CB 0.576 38.617 38.000 0.067 0.000 1.495 226 I HN 0.647 nan 8.210 nan 0.000 0.462 227 E N 1.697 121.919 120.200 0.036 0.000 2.381 227 E HA 0.337 4.688 4.350 0.001 0.000 0.286 227 E C -1.572 174.987 176.600 -0.069 0.000 0.960 227 E CA -0.683 55.719 56.400 0.004 0.000 0.793 227 E CB 1.997 31.693 29.700 -0.007 0.000 1.225 227 E HN 0.126 nan 8.360 nan 0.000 0.420 228 K N 2.107 122.456 120.400 -0.084 0.000 2.211 228 K HA 0.375 4.696 4.320 0.001 0.000 0.275 228 K C -0.764 175.701 176.600 -0.225 0.000 1.024 228 K CA -0.554 55.632 56.287 -0.169 0.000 0.887 228 K CB 1.639 34.067 32.500 -0.121 0.000 1.084 228 K HN 0.142 nan 8.250 nan 0.000 0.463 229 V N 2.838 122.510 119.914 -0.405 0.000 2.432 229 V HA 0.084 4.205 4.120 0.001 0.000 0.275 229 V C 0.097 176.042 176.094 -0.248 0.000 1.043 229 V CA -0.706 61.393 62.300 -0.336 0.000 0.925 229 V CB 1.109 32.630 31.823 -0.504 0.000 0.985 229 V HN 0.718 nan 8.190 nan 0.000 0.466 230 D N 2.502 122.817 120.400 -0.142 0.000 2.348 230 D HA 0.296 4.937 4.640 0.001 0.000 0.249 230 D C -0.410 175.791 176.300 -0.166 0.000 1.110 230 D CA -0.232 53.689 54.000 -0.133 0.000 0.967 230 D CB 0.661 41.426 40.800 -0.058 0.000 1.139 230 D HN 0.416 nan 8.370 nan 0.000 0.466 231 Y N 0.863 121.064 120.300 -0.164 0.000 2.550 231 Y HA 0.176 4.727 4.550 0.001 0.000 0.343 231 Y C -1.440 174.223 175.900 -0.394 0.000 1.245 231 Y CA -1.329 56.525 58.100 -0.410 0.000 1.462 231 Y CB -0.168 38.111 38.460 -0.303 0.000 1.340 231 Y HN 0.304 nan 8.280 nan 0.000 0.604 232 P HA 0.054 nan 4.420 nan 0.000 0.264 232 P C -0.560 176.677 177.300 -0.104 0.000 1.193 232 P CA 0.415 63.391 63.100 -0.208 0.000 0.763 232 P CB 0.461 32.022 31.700 -0.232 0.000 0.810 233 R N 2.058 122.522 120.500 -0.061 0.000 2.787 233 R HA 0.401 4.742 4.340 0.001 0.000 0.271 233 R C -0.070 176.210 176.300 -0.033 0.000 0.993 233 R CA -0.921 55.155 56.100 -0.039 0.000 0.993 233 R CB 1.210 31.497 30.300 -0.021 0.000 1.155 233 R HN 0.409 nan 8.270 nan 0.000 0.486 234 D N 0.928 121.311 120.400 -0.028 0.000 2.398 234 D HA 0.024 4.665 4.640 0.001 0.000 0.247 234 D C 0.499 176.790 176.300 -0.014 0.000 1.227 234 D CA -0.042 53.946 54.000 -0.021 0.000 0.980 234 D CB 0.774 41.562 40.800 -0.021 0.000 1.106 234 D HN 0.412 nan 8.370 nan 0.000 0.493 235 E N -0.092 120.101 120.200 -0.011 0.000 2.533 235 E HA -0.050 4.301 4.350 0.001 0.000 0.201 235 E C 0.584 177.180 176.600 -0.007 0.000 1.097 235 E CA 0.498 56.893 56.400 -0.008 0.000 0.887 235 E CB 0.039 29.736 29.700 -0.006 0.000 0.855 235 E HN 0.203 nan 8.360 nan 0.000 0.540 236 N N -0.887 117.808 118.700 -0.008 0.000 2.460 236 N HA 0.091 4.832 4.740 0.001 0.000 0.193 236 N C 1.051 176.559 175.510 -0.005 0.000 1.080 236 N CA 0.982 54.028 53.050 -0.006 0.000 0.869 236 N CB 1.427 39.910 38.487 -0.007 0.000 1.201 236 N HN 0.270 nan 8.380 nan 0.000 0.457 237 G N 1.250 110.045 108.800 -0.008 0.000 2.164 237 G HA2 -0.192 3.769 3.960 0.001 0.000 0.154 237 G HA3 -0.192 3.769 3.960 0.001 0.000 0.154 237 G C -0.241 174.655 174.900 -0.008 0.000 1.014 237 G CA -0.202 44.895 45.100 -0.005 0.000 0.683 237 G HN 0.299 nan 8.290 nan 0.000 0.500 238 E N 0.449 120.640 120.200 -0.016 0.000 2.283 238 E HA 0.597 4.948 4.350 0.001 0.000 0.278 238 E C 0.866 177.437 176.600 -0.048 0.000 1.027 238 E CA -0.747 55.637 56.400 -0.027 0.000 0.843 238 E CB 0.425 30.110 29.700 -0.024 0.000 1.062 238 E HN 0.262 nan 8.360 nan 0.000 0.401 239 I N 3.836 124.357 120.570 -0.082 0.000 2.826 239 I HA -0.120 4.051 4.170 0.001 0.000 0.295 239 I C 0.924 176.975 176.117 -0.109 0.000 1.213 239 I CA 0.966 62.178 61.300 -0.147 0.000 1.436 239 I CB 0.894 38.706 38.000 -0.313 0.000 1.348 239 I HN 0.728 nan 8.210 nan 0.000 0.570 240 A N 5.205 127.967 122.820 -0.097 0.000 2.324 240 A HA 0.761 5.081 4.320 0.001 0.000 0.220 240 A C 0.699 178.250 177.584 -0.055 0.000 1.209 240 A CA 0.676 52.674 52.037 -0.065 0.000 0.918 240 A CB 0.206 19.176 19.000 -0.050 0.000 0.959 240 A HN 0.752 nan 8.150 nan 0.000 0.507 241 A N -0.093 122.681 122.820 -0.077 0.000 2.593 241 A HA 0.750 5.071 4.320 0.001 0.000 0.290 241 A C -0.641 176.971 177.584 0.046 0.000 1.126 241 A CA -0.449 51.582 52.037 -0.009 0.000 0.695 241 A CB 0.800 19.797 19.000 -0.004 0.000 1.290 241 A HN 0.725 nan 8.150 nan 0.000 0.414 242 I N -1.370 119.307 120.570 0.178 0.000 2.957 242 I HA 0.582 4.753 4.170 0.001 0.000 0.310 242 I C -0.502 175.919 176.117 0.507 0.000 1.063 242 I CA -1.123 60.349 61.300 0.286 0.000 1.033 242 I CB 1.357 39.444 38.000 0.144 0.000 1.230 242 I HN 0.438 nan 8.210 nan 0.000 0.447 243 I N 3.704 124.592 120.570 0.530 0.000 2.828 243 I HA -0.085 4.086 4.170 0.001 0.000 0.292 243 I C 0.969 177.193 176.117 0.178 0.000 1.206 243 I CA 0.759 62.255 61.300 0.327 0.000 1.420 243 I CB -0.960 37.163 38.000 0.206 0.000 1.368 243 I HN 0.667 nan 8.210 nan 0.000 0.556 244 H N 9.637 128.722 119.070 0.025 0.000 2.972 244 H HA 0.005 4.561 4.556 0.001 0.000 0.343 244 H C -1.529 173.785 175.328 -0.025 0.000 1.054 244 H CA -0.801 55.247 56.048 0.000 0.000 1.412 244 H CB 1.262 30.989 29.762 -0.058 0.000 1.385 244 H HN 0.322 nan 8.280 nan 0.000 0.600 245 P HA -0.151 nan 4.420 nan 0.000 0.216 245 P C 0.825 178.164 177.300 0.065 0.000 1.153 245 P CA 1.544 64.599 63.100 -0.074 0.000 0.858 245 P CB 0.328 31.937 31.700 -0.152 0.000 0.789 246 N N -1.289 117.578 118.700 0.279 0.000 2.453 246 N HA -0.092 4.649 4.740 0.001 0.000 0.183 246 N C 1.377 176.886 175.510 -0.001 0.000 1.041 246 N CA 0.552 53.683 53.050 0.136 0.000 0.900 246 N CB -0.721 37.835 38.487 0.115 0.000 0.961 246 N HN 0.138 nan 8.380 nan 0.000 0.443 247 L N 0.068 121.276 121.223 -0.025 0.000 2.357 247 L HA 0.218 4.559 4.340 0.001 0.000 0.211 247 L C 0.364 177.140 176.870 -0.156 0.000 1.075 247 L CA 0.499 55.237 54.840 -0.170 0.000 0.830 247 L CB -0.537 41.340 42.059 -0.304 0.000 0.996 247 L HN -0.061 nan 8.230 nan 0.000 0.467 248 Q N 1.203 120.956 119.800 -0.078 0.000 2.310 248 Q HA -0.054 4.287 4.340 0.001 0.000 0.315 248 Q C 0.224 176.183 176.000 -0.068 0.000 1.081 248 Q CA 1.432 57.201 55.803 -0.057 0.000 0.981 248 Q CB -0.091 28.638 28.738 -0.015 0.000 1.184 248 Q HN 0.484 nan 8.270 nan 0.000 0.389 249 D N 2.264 122.620 120.400 -0.074 0.000 3.046 249 D HA -0.182 4.459 4.640 0.001 0.000 0.210 249 D C -0.419 175.830 176.300 -0.085 0.000 1.124 249 D CA 1.113 55.073 54.000 -0.066 0.000 0.986 249 D CB -0.512 40.268 40.800 -0.033 0.000 1.118 249 D HN 0.676 nan 8.370 nan 0.000 0.416 250 Q N 0.627 120.351 119.800 -0.128 0.000 2.211 250 Q HA 0.137 4.478 4.340 0.001 0.000 0.231 250 Q C -0.427 175.456 176.000 -0.195 0.000 0.865 250 Q CA -0.019 55.706 55.803 -0.130 0.000 0.997 250 Q CB 0.083 28.741 28.738 -0.134 0.000 1.101 250 Q HN 0.413 nan 8.270 nan 0.000 0.468 251 D N -0.156 120.080 120.400 -0.274 0.000 2.515 251 D HA -0.121 4.519 4.640 0.001 0.000 0.232 251 D C 0.234 176.285 176.300 -0.415 0.000 1.157 251 D CA 0.704 54.400 54.000 -0.508 0.000 0.871 251 D CB 0.207 40.560 40.800 -0.745 0.000 1.200 251 D HN 0.217 nan 8.370 nan 0.000 0.466 252 W N -1.489 119.557 121.300 -0.424 0.000 1.001 252 W HA -0.294 4.366 4.660 0.001 0.000 0.224 252 W C 0.331 176.786 176.519 -0.106 0.000 0.939 252 W CA 0.474 57.484 57.345 -0.559 0.000 0.362 252 W CB -1.209 27.585 29.460 -1.109 0.000 1.937 252 W HN 0.245 nan 8.180 nan 0.000 1.284 253 K N 2.899 123.363 120.400 0.108 0.000 2.249 253 K HA 0.226 4.547 4.320 0.001 0.000 0.280 253 K C -1.941 174.671 176.600 0.018 0.000 1.033 253 K CA -1.612 54.752 56.287 0.128 0.000 0.946 253 K CB 0.300 32.815 32.500 0.025 0.000 1.005 253 K HN -0.266 nan 8.250 nan 0.000 0.469 254 P HA -0.041 nan 4.420 nan 0.000 0.265 254 P C -0.872 176.056 177.300 -0.620 0.000 1.193 254 P CA -0.104 62.665 63.100 -0.552 0.000 0.765 254 P CB 0.494 31.965 31.700 -0.383 0.000 0.823 255 L N 5.246 126.063 121.223 -0.676 0.000 2.343 255 L HA 0.359 4.700 4.340 0.001 0.000 0.278 255 L C 0.008 176.570 176.870 -0.514 0.000 0.996 255 L CA -0.489 54.029 54.840 -0.538 0.000 0.831 255 L CB 0.585 42.435 42.059 -0.349 0.000 1.232 255 L HN 0.383 nan 8.230 nan 0.000 0.413 256 H N 5.126 124.111 119.070 -0.142 0.000 2.472 256 H HA 0.327 4.884 4.556 0.001 0.000 0.335 256 H C -1.915 173.365 175.328 -0.081 0.000 1.136 256 H CA -2.073 53.913 56.048 -0.104 0.000 1.264 256 H CB 0.975 30.687 29.762 -0.083 0.000 1.486 256 H HN 0.390 nan 8.280 nan 0.000 0.517 257 P HA -0.259 nan 4.420 nan 0.000 0.225 257 P C 1.650 178.956 177.300 0.010 0.000 1.154 257 P CA 2.436 65.551 63.100 0.026 0.000 0.933 257 P CB -0.230 31.486 31.700 0.028 0.000 0.790 258 G N -1.129 107.683 108.800 0.019 0.000 2.462 258 G HA2 -0.172 3.789 3.960 0.001 0.000 0.220 258 G HA3 -0.172 3.789 3.960 0.001 0.000 0.220 258 G C 0.354 175.234 174.900 -0.032 0.000 1.121 258 G CA 0.438 45.536 45.100 -0.003 0.000 0.758 258 G HN 0.254 nan 8.290 nan 0.000 0.559 259 D N 1.337 121.712 120.400 -0.043 0.000 2.414 259 D HA 0.237 4.878 4.640 0.001 0.000 0.242 259 D C -2.060 174.132 176.300 -0.180 0.000 1.129 259 D CA -1.450 52.487 54.000 -0.106 0.000 0.885 259 D CB 1.012 41.738 40.800 -0.124 0.000 1.198 259 D HN 0.103 nan 8.370 nan 0.000 0.437 260 P HA -0.007 nan 4.420 nan 0.000 0.268 260 P C 0.083 177.139 177.300 -0.407 0.000 1.204 260 P CA 0.088 62.910 63.100 -0.463 0.000 0.768 260 P CB 1.144 32.234 31.700 -1.017 0.000 0.842 261 M N 1.749 121.162 119.600 -0.312 0.000 2.583 261 M HA 0.189 4.670 4.480 0.001 0.000 0.217 261 M C -0.497 175.506 176.300 -0.495 0.000 1.655 261 M CA 0.721 55.748 55.300 -0.455 0.000 1.114 261 M CB 0.760 33.075 32.600 -0.475 0.000 1.384 261 M HN 0.110 nan 8.290 nan 0.000 0.562 262 F N 0.579 120.596 119.950 0.112 0.000 2.598 262 F HA 0.653 5.181 4.527 0.001 0.000 0.327 262 F C -0.711 175.222 175.800 0.221 0.000 1.057 262 F CA -1.071 57.030 58.000 0.167 0.000 0.957 262 F CB 1.447 40.533 39.000 0.144 0.000 1.278 262 F HN -0.085 nan 8.300 nan 0.000 0.484 263 L N 1.252 122.704 121.223 0.381 0.000 2.408 263 L HA 0.700 5.041 4.340 0.001 0.000 0.268 263 L C -0.201 176.757 176.870 0.146 0.000 0.986 263 L CA -0.246 54.725 54.840 0.218 0.000 0.820 263 L CB 1.901 43.977 42.059 0.027 0.000 1.303 263 L HN 0.760 nan 8.230 nan 0.000 0.411 264 T N 1.196 115.813 114.554 0.104 0.000 2.881 264 T HA 0.411 4.761 4.350 0.001 0.000 0.278 264 T C 1.394 176.115 174.700 0.035 0.000 0.982 264 T CA -0.628 61.508 62.100 0.060 0.000 0.989 264 T CB 0.718 69.615 68.868 0.049 0.000 1.058 264 T HN 0.580 nan 8.240 nan 0.000 0.529 265 L N -0.001 121.233 121.223 0.019 0.000 2.141 265 L HA 0.001 4.342 4.340 0.001 0.000 0.209 265 L C 2.126 179.002 176.870 0.010 0.000 1.094 265 L CA 1.043 55.888 54.840 0.009 0.000 0.763 265 L CB -0.598 41.462 42.059 0.001 0.000 0.908 265 L HN 0.625 nan 8.230 nan 0.000 0.437 266 D N 0.245 120.654 120.400 0.015 0.000 2.350 266 D HA -0.032 4.609 4.640 0.001 0.000 0.216 266 D C 1.770 178.082 176.300 0.020 0.000 0.968 266 D CA 1.298 55.308 54.000 0.016 0.000 0.894 266 D CB 0.326 41.136 40.800 0.017 0.000 0.909 266 D HN 0.462 nan 8.370 nan 0.000 0.520 267 G N 1.230 110.046 108.800 0.026 0.000 2.179 267 G HA2 -0.255 3.706 3.960 0.001 0.000 0.220 267 G HA3 -0.255 3.706 3.960 0.001 0.000 0.220 267 G C 0.294 175.226 174.900 0.053 0.000 0.990 267 G CA 0.185 45.304 45.100 0.030 0.000 0.646 267 G HN 0.480 nan 8.290 nan 0.000 0.517 268 K N 0.798 121.235 120.400 0.061 0.000 2.205 268 K HA 0.640 4.961 4.320 0.001 0.000 0.279 268 K C -0.337 176.334 176.600 0.118 0.000 1.027 268 K CA -0.225 56.108 56.287 0.076 0.000 0.932 268 K CB 1.151 33.687 32.500 0.060 0.000 1.032 268 K HN -0.040 nan 8.250 nan 0.000 0.466 269 T N 4.437 119.069 114.554 0.129 0.000 2.780 269 T HA 0.309 4.660 4.350 0.001 0.000 0.294 269 T C -0.016 174.759 174.700 0.125 0.000 0.949 269 T CA -0.487 61.713 62.100 0.166 0.000 1.074 269 T CB 0.156 69.095 68.868 0.119 0.000 0.910 269 T HN 0.475 nan 8.240 nan 0.000 0.501 270 I N 7.372 128.044 120.570 0.170 0.000 2.330 270 I HA 0.312 4.483 4.170 0.001 0.000 0.289 270 I C -1.927 174.251 176.117 0.101 0.000 1.001 270 I CA -2.362 59.037 61.300 0.165 0.000 1.193 270 I CB 1.731 39.896 38.000 0.275 0.000 1.345 270 I HN 0.374 nan 8.210 nan 0.000 0.461 271 P HA 0.144 nan 4.420 nan 0.000 0.281 271 P C 0.481 177.785 177.300 0.007 0.000 1.281 271 P CA -0.597 62.495 63.100 -0.014 0.000 0.811 271 P CB 1.651 33.343 31.700 -0.013 0.000 1.154 272 L N 0.893 122.101 121.223 -0.026 0.000 1.961 272 L HA 0.139 4.480 4.340 0.001 0.000 0.210 272 L C 1.150 178.038 176.870 0.030 0.000 1.072 272 L CA 2.933 57.772 54.840 -0.002 0.000 0.749 272 L CB -1.699 40.343 42.059 -0.028 0.000 0.889 272 L HN 0.858 nan 8.230 nan 0.000 0.432 273 G N -2.040 106.772 108.800 0.021 0.000 2.829 273 G HA2 0.365 4.325 3.960 0.001 0.000 0.628 273 G HA3 0.365 4.325 3.960 0.001 0.000 0.628 273 G C 0.454 175.370 174.900 0.027 0.000 1.412 273 G CA -0.216 44.900 45.100 0.026 0.000 0.864 273 G HN 1.814 nan 8.290 nan 0.000 0.544 274 G N -1.186 107.629 108.800 0.025 0.000 2.660 274 G HA2 0.214 4.175 3.960 0.001 0.000 0.247 274 G HA3 0.214 4.175 3.960 0.001 0.000 0.247 274 G C 0.171 175.085 174.900 0.024 0.000 1.328 274 G CA 0.814 45.930 45.100 0.025 0.000 0.884 274 G HN 1.418 nan 8.290 nan 0.000 0.531 275 D N -0.694 119.721 120.400 0.026 0.000 2.355 275 D HA 0.303 4.943 4.640 0.001 0.000 0.206 275 D C 1.343 177.661 176.300 0.030 0.000 1.010 275 D CA 1.532 55.547 54.000 0.025 0.000 0.875 275 D CB 0.088 40.903 40.800 0.025 0.000 0.966 275 D HN 1.024 nan 8.370 nan 0.000 0.512 276 C N -2.625 116.696 119.300 0.035 0.000 3.323 276 C HA 0.642 5.103 4.460 0.001 0.000 0.324 276 C C 0.052 175.065 174.990 0.038 0.000 1.428 276 C CA -1.002 58.043 59.018 0.045 0.000 1.368 276 C CB 1.045 28.817 27.740 0.052 0.000 1.731 276 C HN -0.032 nan 8.230 nan 0.000 0.455 277 T N 2.023 116.607 114.554 0.049 0.000 2.853 277 T HA 0.475 4.825 4.350 0.001 0.000 0.298 277 T C 0.409 175.032 174.700 -0.128 0.000 0.978 277 T CA 0.139 62.214 62.100 -0.043 0.000 1.152 277 T CB 0.210 69.083 68.868 0.009 0.000 0.914 277 T HN 1.378 nan 8.240 nan 0.000 0.539 278 V N 1.461 121.244 119.914 -0.218 0.000 3.019 278 V HA 0.687 4.808 4.120 0.001 0.000 0.317 278 V C -1.492 174.402 176.094 -0.334 0.000 1.094 278 V CA -1.321 60.905 62.300 -0.123 0.000 1.000 278 V CB 1.452 33.299 31.823 0.040 0.000 1.060 278 V HN 0.720 nan 8.190 nan 0.000 0.443 279 Y N 2.630 123.000 120.300 0.116 0.000 2.575 279 Y HA 0.558 5.109 4.550 0.002 0.000 0.326 279 Y C -2.360 173.567 175.900 0.044 0.000 0.979 279 Y CA -2.665 55.511 58.100 0.126 0.000 1.286 279 Y CB 1.449 40.137 38.460 0.379 0.000 1.093 279 Y HN 0.501 nan 8.280 nan 0.000 0.501 280 P HA 0.114 nan 4.420 nan 0.000 0.268 280 P C -0.509 176.632 177.300 -0.266 0.000 1.205 280 P CA 0.205 63.278 63.100 -0.046 0.000 0.771 280 P CB 1.994 33.456 31.700 -0.397 0.000 0.858 281 V N 4.072 123.864 119.914 -0.204 0.000 2.971 281 V HA 0.311 4.432 4.120 0.001 0.000 0.309 281 V C -0.176 175.763 176.094 -0.259 0.000 1.130 281 V CA -0.527 61.399 62.300 -0.625 0.000 0.964 281 V CB 1.289 32.615 31.823 -0.828 0.000 1.029 281 V HN 0.415 nan 8.190 nan 0.000 0.427 282 F N 1.542 121.263 119.950 -0.380 0.000 3.067 282 F HA -0.175 4.353 4.527 0.001 0.000 0.279 282 F C 0.482 176.266 175.800 -0.027 0.000 0.945 282 F CA 0.351 58.262 58.000 -0.148 0.000 0.948 282 F CB -1.355 37.661 39.000 0.026 0.000 0.898 282 F HN 0.199 nan 8.300 nan 0.000 0.746 283 V N 1.693 121.602 119.914 -0.009 0.000 2.421 283 V HA 0.121 4.242 4.120 0.001 0.000 0.271 283 V C 1.214 177.343 176.094 0.059 0.000 1.031 283 V CA 0.461 62.754 62.300 -0.012 0.000 1.032 283 V CB 0.770 32.466 31.823 -0.212 0.000 1.009 283 V HN 0.666 nan 8.190 nan 0.000 0.477 284 N N 2.613 121.406 118.700 0.154 0.000 2.814 284 N HA -0.163 4.578 4.740 0.001 0.000 0.247 284 N C -0.020 175.646 175.510 0.260 0.000 1.089 284 N CA 0.898 54.092 53.050 0.240 0.000 0.682 284 N CB -0.696 37.918 38.487 0.211 0.000 0.970 284 N HN 0.943 nan 8.380 nan 0.000 0.554 285 E N 0.222 120.553 120.200 0.219 0.000 2.290 285 E HA 0.581 4.932 4.350 0.001 0.000 0.277 285 E C 1.314 178.019 176.600 0.175 0.000 1.035 285 E CA 0.435 56.885 56.400 0.084 0.000 0.873 285 E CB 0.608 30.198 29.700 -0.182 0.000 1.029 285 E HN 0.290 nan 8.360 nan 0.000 0.419 286 A N 5.222 128.088 122.820 0.077 0.000 1.884 286 A HA -0.254 4.067 4.320 0.001 0.000 0.219 286 A C 2.092 179.718 177.584 0.069 0.000 1.197 286 A CA 2.398 54.448 52.037 0.021 0.000 0.637 286 A CB -1.192 17.755 19.000 -0.089 0.000 0.827 286 A HN 0.837 nan 8.150 nan 0.000 0.450 287 A N -2.367 120.380 122.820 -0.122 0.000 2.172 287 A HA 0.062 4.383 4.320 0.001 0.000 0.216 287 A C 1.333 178.985 177.584 0.113 0.000 1.154 287 A CA 1.098 53.057 52.037 -0.129 0.000 0.701 287 A CB -0.513 18.288 19.000 -0.331 0.000 0.789 287 A HN 0.590 nan 8.150 nan 0.000 0.465 288 Y N -2.365 118.014 120.300 0.131 0.000 2.607 288 Y HA 0.275 4.826 4.550 0.001 0.000 0.266 288 Y C 1.140 177.126 175.900 0.144 0.000 1.178 288 Y CA -1.409 56.739 58.100 0.080 0.000 1.226 288 Y CB -1.074 37.382 38.460 -0.007 0.000 1.144 288 Y HN 0.370 nan 8.280 nan 0.000 0.528 289 Y N 0.589 121.019 120.300 0.216 0.000 2.153 289 Y HA -0.156 4.395 4.550 0.001 0.000 0.289 289 Y C 2.492 178.475 175.900 0.138 0.000 1.119 289 Y CA 1.759 59.973 58.100 0.189 0.000 1.116 289 Y CB -0.401 38.116 38.460 0.094 0.000 1.004 289 Y HN 0.184 nan 8.280 nan 0.000 0.501 290 E N 0.965 121.328 120.200 0.272 0.000 2.055 290 E HA -0.305 4.045 4.350 0.001 0.000 0.209 290 E C 1.280 177.961 176.600 0.136 0.000 1.036 290 E CA 2.070 58.572 56.400 0.171 0.000 0.849 290 E CB -0.245 29.549 29.700 0.156 0.000 0.767 290 E HN 0.367 nan 8.360 nan 0.000 0.461 291 K N 0.996 121.482 120.400 0.143 0.000 2.665 291 K HA -0.049 4.272 4.320 0.001 0.000 0.196 291 K C -0.523 176.096 176.600 0.032 0.000 1.021 291 K CA 0.414 56.741 56.287 0.067 0.000 1.066 291 K CB -0.358 32.154 32.500 0.020 0.000 0.849 291 K HN 0.186 nan 8.250 nan 0.000 0.500 292 K N 1.669 122.108 120.400 0.066 0.000 5.587 292 K HA -0.223 4.098 4.320 0.001 0.000 0.436 292 K C -0.963 175.631 176.600 -0.011 0.000 1.020 292 K CA 0.793 57.106 56.287 0.044 0.000 1.212 292 K CB -1.062 31.451 32.500 0.022 0.000 1.905 292 K HN 0.349 nan 8.250 nan 0.000 0.351 293 E N -0.432 119.760 120.200 -0.015 0.000 2.478 293 E HA 0.301 4.652 4.350 0.001 0.000 0.293 293 E C -0.175 176.294 176.600 -0.219 0.000 1.011 293 E CA 0.000 56.337 56.400 -0.105 0.000 0.834 293 E CB 1.639 31.292 29.700 -0.078 0.000 1.226 293 E HN 0.442 nan 8.360 nan 0.000 0.419 294 A N 2.700 125.298 122.820 -0.371 0.000 2.035 294 A HA 0.461 4.782 4.320 0.001 0.000 0.208 294 A C 0.048 177.716 177.584 0.139 0.000 1.206 294 A CA 0.864 52.625 52.037 -0.461 0.000 0.773 294 A CB 0.154 18.885 19.000 -0.448 0.000 0.878 294 A HN 0.473 nan 8.150 nan 0.000 0.469 295 F N -4.255 115.640 119.950 -0.092 0.000 2.900 295 F HA 0.697 5.225 4.527 0.001 0.000 0.321 295 F C -0.779 175.029 175.800 0.013 0.000 1.160 295 F CA -1.360 56.635 58.000 -0.008 0.000 0.890 295 F CB 0.614 39.565 39.000 -0.081 0.000 1.334 295 F HN 0.152 nan 8.300 nan 0.000 0.459 296 A N 1.355 124.225 122.820 0.084 0.000 2.317 296 A HA 0.734 5.055 4.320 0.001 0.000 0.327 296 A C -0.922 176.709 177.584 0.079 0.000 1.178 296 A CA -0.978 51.056 52.037 -0.005 0.000 0.817 296 A CB 0.891 20.007 19.000 0.192 0.000 1.189 296 A HN 0.702 nan 8.150 nan 0.000 0.489 297 K N 1.319 121.711 120.400 -0.014 0.000 2.234 297 K HA 0.491 4.812 4.320 0.001 0.000 0.282 297 K C -0.015 176.690 176.600 0.175 0.000 1.039 297 K CA 0.022 56.380 56.287 0.118 0.000 0.928 297 K CB 1.137 33.665 32.500 0.046 0.000 1.039 297 K HN 0.810 nan 8.250 nan 0.000 0.470 298 T N -1.043 113.667 114.554 0.260 0.000 2.900 298 T HA 0.387 4.738 4.350 0.001 0.000 0.295 298 T C -0.126 174.792 174.700 0.363 0.000 1.044 298 T CA -0.989 61.299 62.100 0.314 0.000 0.995 298 T CB 1.466 70.599 68.868 0.442 0.000 1.072 298 T HN 0.500 nan 8.240 nan 0.000 0.473 299 T N 0.458 115.162 114.554 0.250 0.000 2.909 299 T HA 0.478 4.829 4.350 0.001 0.000 0.286 299 T C -0.160 174.566 174.700 0.043 0.000 1.002 299 T CA -1.001 61.225 62.100 0.209 0.000 1.074 299 T CB 1.106 70.047 68.868 0.121 0.000 0.984 299 T HN 0.806 nan 8.240 nan 0.000 0.495 300 K N 2.608 122.934 120.400 -0.124 0.000 2.250 300 K HA 0.441 4.761 4.320 0.001 0.000 0.280 300 K C -0.856 175.579 176.600 -0.276 0.000 1.098 300 K CA -0.786 55.190 56.287 -0.518 0.000 0.916 300 K CB -0.264 31.693 32.500 -0.904 0.000 1.209 300 K HN 0.620 nan 8.250 nan 0.000 0.461 301 L N 0.582 121.674 121.223 -0.218 0.000 2.309 301 L HA 0.647 4.988 4.340 0.001 0.000 0.261 301 L C -0.566 176.236 176.870 -0.114 0.000 1.021 301 L CA -0.758 54.009 54.840 -0.122 0.000 0.823 301 L CB 1.757 43.782 42.059 -0.057 0.000 1.366 301 L HN 0.187 nan 8.230 nan 0.000 0.423 302 T N 1.903 116.410 114.554 -0.077 0.000 2.795 302 T HA 0.687 5.037 4.350 0.001 0.000 0.282 302 T C -0.198 174.476 174.700 -0.044 0.000 0.980 302 T CA -0.292 61.769 62.100 -0.065 0.000 1.012 302 T CB 0.902 69.735 68.868 -0.058 0.000 0.936 302 T HN 0.473 nan 8.240 nan 0.000 0.457 303 L N 3.746 124.945 121.223 -0.039 0.000 2.322 303 L HA 0.478 4.819 4.340 0.001 0.000 0.281 303 L C 0.037 176.879 176.870 -0.046 0.000 1.014 303 L CA -0.981 53.840 54.840 -0.032 0.000 0.815 303 L CB 1.207 43.255 42.059 -0.019 0.000 1.247 303 L HN 0.588 nan 8.230 nan 0.000 0.421 304 N N 2.548 121.224 118.700 -0.041 0.000 2.400 304 N HA 0.591 5.332 4.740 0.001 0.000 0.288 304 N C -0.698 174.788 175.510 -0.040 0.000 1.024 304 N CA -0.370 52.651 53.050 -0.047 0.000 0.894 304 N CB 2.577 41.044 38.487 -0.035 0.000 1.173 304 N HN 0.596 nan 8.380 nan 0.000 0.487 305 A N 2.109 124.900 122.820 -0.049 0.000 2.317 305 A HA 0.406 4.727 4.320 0.001 0.000 0.327 305 A C 0.167 177.748 177.584 -0.004 0.000 1.178 305 A CA -0.696 51.323 52.037 -0.029 0.000 0.817 305 A CB 1.039 20.012 19.000 -0.046 0.000 1.189 305 A HN 0.551 nan 8.150 nan 0.000 0.489 306 K N 1.175 121.585 120.400 0.017 0.000 2.219 306 K HA 0.315 4.635 4.320 0.001 0.000 0.258 306 K C 0.671 177.312 176.600 0.069 0.000 1.008 306 K CA 0.076 56.386 56.287 0.037 0.000 0.928 306 K CB 0.521 33.045 32.500 0.040 0.000 0.983 306 K HN 0.851 nan 8.250 nan 0.000 0.484 307 S N 1.474 117.223 115.700 0.082 0.000 2.566 307 S HA 0.189 4.660 4.470 0.001 0.000 0.280 307 S C 0.275 174.971 174.600 0.161 0.000 1.343 307 S CA -0.553 57.723 58.200 0.127 0.000 1.036 307 S CB -0.225 63.034 63.200 0.098 0.000 0.866 307 S HN 0.539 nan 8.310 nan 0.000 0.526 308 I N -1.868 118.849 120.570 0.247 0.000 2.828 308 I HA 0.909 5.080 4.170 0.001 0.000 0.302 308 I C -0.780 175.515 176.117 0.296 0.000 1.101 308 I CA -1.433 60.054 61.300 0.312 0.000 1.031 308 I CB 2.125 40.385 38.000 0.432 0.000 1.231 308 I HN 0.446 nan 8.210 nan 0.000 0.427 309 R N 2.448 123.065 120.500 0.195 0.000 2.808 309 R HA 0.541 4.882 4.340 0.001 0.000 0.272 309 R C -0.564 175.516 176.300 -0.367 0.000 0.995 309 R CA -0.305 55.764 56.100 -0.052 0.000 0.917 309 R CB 1.262 31.535 30.300 -0.045 0.000 1.217 309 R HN 1.060 nan 8.270 nan 0.000 0.471 310 C N 0.000 118.974 119.300 -0.543 0.000 2.653 310 C HA 0.000 4.461 4.460 0.001 0.000 0.325 310 C CA 0.000 58.558 59.018 -0.766 0.000 1.963 310 C CB 0.000 27.495 27.740 -0.408 0.000 2.134 310 C HN 0.000 nan 8.230 nan 0.000 0.568