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 3gnd_1_G DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.892 174.900 -0.013 0.000 0.946 10 G CA 0.000 45.104 45.100 0.006 0.000 0.502 11 K N 0.460 120.859 120.400 -0.002 0.000 2.259 11 K HA 0.540 4.859 4.320 -0.000 0.000 0.249 11 K C -1.734 174.827 176.600 -0.066 0.000 0.942 11 K CA -0.953 55.283 56.287 -0.084 0.000 0.816 11 K CB 2.480 34.918 32.500 -0.104 0.000 1.155 11 K HN 0.044 nan 8.250 nan 0.000 0.428 12 D N 2.066 122.357 120.400 -0.181 0.000 2.446 12 D HA 0.221 4.861 4.640 -0.000 0.000 0.251 12 D C -0.561 175.650 176.300 -0.148 0.000 1.137 12 D CA -0.490 53.459 54.000 -0.085 0.000 0.890 12 D CB 0.290 41.058 40.800 -0.053 0.000 1.071 12 D HN 0.345 nan 8.370 nan 0.000 0.528 13 F N 1.772 121.723 119.950 0.002 0.000 2.773 13 F HA 0.240 4.767 4.527 -0.000 0.000 0.304 13 F C 1.435 177.237 175.800 0.003 0.000 1.129 13 F CA -0.314 57.688 58.000 0.002 0.000 1.378 13 F CB -0.091 38.910 39.000 0.002 0.000 1.095 13 F HN 0.290 nan 8.300 nan 0.000 0.565 14 R N 1.228 121.809 120.500 0.135 0.000 2.955 14 R HA -0.233 4.107 4.340 -0.000 0.000 0.239 14 R C 1.047 177.403 176.300 0.093 0.000 0.848 14 R CA 0.731 56.883 56.100 0.087 0.000 0.586 14 R CB -1.281 29.048 30.300 0.049 0.000 1.098 14 R HN 0.434 nan 8.270 nan 0.000 0.499 15 T N -2.874 111.740 114.554 0.099 0.000 3.160 15 T HA -0.068 4.282 4.350 -0.000 0.000 0.257 15 T C 0.947 175.672 174.700 0.042 0.000 1.147 15 T CA 0.801 62.941 62.100 0.068 0.000 1.064 15 T CB 0.007 68.903 68.868 0.046 0.000 0.949 15 T HN 0.574 nan 8.240 nan 0.000 0.526 16 D N 0.070 120.494 120.400 0.040 0.000 2.340 16 D HA 0.050 4.690 4.640 -0.000 0.000 0.220 16 D C 0.836 177.152 176.300 0.027 0.000 1.039 16 D CA 0.087 54.103 54.000 0.028 0.000 0.866 16 D CB -0.100 40.715 40.800 0.025 0.000 0.913 16 D HN 0.542 nan 8.370 nan 0.000 0.523 17 Q N 0.860 120.679 119.800 0.032 0.000 2.490 17 Q HA 0.338 4.678 4.340 -0.000 0.000 0.255 17 Q C -2.687 173.332 176.000 0.032 0.000 0.997 17 Q CA -1.945 53.875 55.803 0.029 0.000 0.709 17 Q CB 1.546 30.301 28.738 0.029 0.000 1.255 17 Q HN -0.054 nan 8.270 nan 0.000 0.486 18 P HA -0.047 nan 4.420 nan 0.000 0.269 18 P C -1.032 176.285 177.300 0.029 0.000 1.209 18 P CA -0.202 62.915 63.100 0.027 0.000 0.776 18 P CB 0.554 32.266 31.700 0.021 0.000 0.876 19 Q N 2.090 121.909 119.800 0.032 0.000 2.332 19 Q HA 0.148 4.487 4.340 -0.000 0.000 0.263 19 Q C -0.756 175.262 176.000 0.030 0.000 0.979 19 Q CA 0.199 56.022 55.803 0.033 0.000 0.885 19 Q CB 0.408 29.167 28.738 0.036 0.000 1.218 19 Q HN 0.298 nan 8.270 nan 0.000 0.405 20 K N 3.058 123.477 120.400 0.032 0.000 2.427 20 K HA 0.352 4.672 4.320 -0.000 0.000 0.252 20 K C -1.154 175.469 176.600 0.038 0.000 0.931 20 K CA -0.966 55.339 56.287 0.031 0.000 0.793 20 K CB 1.383 33.900 32.500 0.028 0.000 1.211 20 K HN 0.627 nan 8.250 nan 0.000 0.426 21 N N 2.233 120.957 118.700 0.039 0.000 2.483 21 N HA 0.104 4.844 4.740 -0.000 0.000 0.264 21 N C -0.315 175.227 175.510 0.053 0.000 1.197 21 N CA 0.197 53.276 53.050 0.048 0.000 0.927 21 N CB 0.407 38.922 38.487 0.046 0.000 1.065 21 N HN 0.412 nan 8.380 nan 0.000 0.461 22 I N 3.578 124.188 120.570 0.066 0.000 2.352 22 I HA 0.164 4.334 4.170 -0.000 0.000 0.290 22 I C -1.567 174.601 176.117 0.086 0.000 1.036 22 I CA -1.614 59.727 61.300 0.069 0.000 1.336 22 I CB 0.452 38.498 38.000 0.076 0.000 1.407 22 I HN 0.257 nan 8.210 nan 0.000 0.497 23 P HA 0.086 nan 4.420 nan 0.000 0.271 23 P C -0.881 176.496 177.300 0.129 0.000 1.216 23 P CA -0.164 62.986 63.100 0.084 0.000 0.776 23 P CB 0.374 32.099 31.700 0.042 0.000 0.881 24 F N 2.219 122.153 119.950 -0.026 0.000 2.361 24 F HA 0.247 4.774 4.527 -0.000 0.000 0.364 24 F C 1.339 177.110 175.800 -0.048 0.000 1.120 24 F CA -0.235 57.739 58.000 -0.043 0.000 1.102 24 F CB 0.917 39.882 39.000 -0.058 0.000 1.183 24 F HN 0.334 nan 8.300 nan 0.000 0.476 25 T N 2.908 117.242 114.554 -0.366 0.000 3.065 25 T HA 0.099 4.449 4.350 -0.000 0.000 0.252 25 T C 0.683 175.190 174.700 -0.321 0.000 1.099 25 T CA -0.190 61.759 62.100 -0.252 0.000 1.063 25 T CB -0.259 68.497 68.868 -0.187 0.000 0.948 25 T HN 0.382 nan 8.240 nan 0.000 0.506 26 L N 3.021 123.905 121.223 -0.565 0.000 2.667 26 L HA 0.159 4.499 4.340 -0.000 0.000 0.278 26 L C 0.568 177.294 176.870 -0.240 0.000 1.217 26 L CA -0.019 54.566 54.840 -0.425 0.000 0.935 26 L CB -0.217 41.544 42.059 -0.497 0.000 1.193 26 L HN 0.220 nan 8.230 nan 0.000 0.493 27 K N 5.108 125.366 120.400 -0.237 0.000 2.477 27 K HA 0.059 4.379 4.320 -0.000 0.000 0.275 27 K C 1.123 177.647 176.600 -0.127 0.000 1.054 27 K CA 0.989 57.175 56.287 -0.169 0.000 1.135 27 K CB -0.306 32.082 32.500 -0.185 0.000 0.854 27 K HN 1.035 nan 8.250 nan 0.000 0.484 28 G N 3.076 111.832 108.800 -0.074 0.000 2.168 28 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.257 28 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.257 28 G C 0.330 175.222 174.900 -0.013 0.000 0.997 28 G CA 0.277 45.349 45.100 -0.046 0.000 0.708 28 G HN 0.685 nan 8.290 nan 0.000 0.520 29 C N 0.395 119.713 119.300 0.031 0.000 2.849 29 C HA 0.607 5.067 4.460 -0.000 0.000 0.271 29 C C 2.090 177.195 174.990 0.192 0.000 1.519 29 C CA 0.011 59.094 59.018 0.109 0.000 1.783 29 C CB -0.146 27.713 27.740 0.198 0.000 2.869 29 C HN 0.767 nan 8.230 nan 0.000 0.527 30 G N 0.221 109.100 108.800 0.131 0.000 3.141 30 G HA2 0.395 4.355 3.960 -0.000 0.000 0.218 30 G HA3 0.395 4.355 3.960 -0.000 0.000 0.218 30 G C 0.782 175.712 174.900 0.049 0.000 1.170 30 G CA 0.860 46.047 45.100 0.145 0.000 0.769 30 G HN 0.612 nan 8.290 nan 0.000 0.546 31 A N 0.347 123.175 122.820 0.013 0.000 2.806 31 A HA 0.674 4.994 4.320 -0.000 0.000 0.266 31 A C -0.153 177.413 177.584 -0.031 0.000 0.926 31 A CA -0.350 51.681 52.037 -0.010 0.000 1.068 31 A CB 0.094 19.093 19.000 -0.002 0.000 1.189 31 A HN 0.191 nan 8.150 nan 0.000 0.481 32 L N -0.479 120.702 121.223 -0.070 0.000 2.319 32 L HA 0.480 4.820 4.340 -0.000 0.000 0.267 32 L C 0.035 176.843 176.870 -0.102 0.000 1.011 32 L CA -1.118 53.673 54.840 -0.083 0.000 0.818 32 L CB 1.468 43.467 42.059 -0.100 0.000 1.316 32 L HN 0.307 nan 8.230 nan 0.000 0.432 33 D N -0.192 120.174 120.400 -0.056 0.000 2.364 33 D HA -0.112 4.528 4.640 -0.000 0.000 0.236 33 D C 0.548 176.835 176.300 -0.023 0.000 1.221 33 D CA 0.382 54.376 54.000 -0.011 0.000 0.891 33 D CB 0.787 41.603 40.800 0.025 0.000 1.190 33 D HN 0.411 nan 8.370 nan 0.000 0.449 34 W N 2.065 123.295 121.300 -0.117 0.000 2.317 34 W HA -0.136 4.523 4.660 -0.000 0.000 0.318 34 W C 2.181 178.633 176.519 -0.111 0.000 1.227 34 W CA 2.080 59.348 57.345 -0.129 0.000 1.269 34 W CB -0.634 28.776 29.460 -0.083 0.000 1.155 34 W HN 0.563 nan 8.180 nan 0.000 0.484 35 G N 0.209 109.228 108.800 0.365 0.000 2.446 35 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.217 35 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.217 35 G C 1.471 176.365 174.900 -0.011 0.000 1.168 35 G CA 1.269 46.519 45.100 0.249 0.000 0.771 35 G HN 0.387 nan 8.290 nan 0.000 0.551 36 M N -0.044 119.531 119.600 -0.042 0.000 2.117 36 M HA -0.065 4.415 4.480 -0.000 0.000 0.262 36 M C 2.746 178.955 176.300 -0.151 0.000 1.065 36 M CA 1.494 56.752 55.300 -0.070 0.000 1.114 36 M CB -0.111 32.459 32.600 -0.051 0.000 1.361 36 M HN 0.267 nan 8.290 nan 0.000 0.408 37 Q N -1.063 118.546 119.800 -0.319 0.000 2.170 37 Q HA -0.176 4.164 4.340 -0.000 0.000 0.203 37 Q C 2.168 177.940 176.000 -0.381 0.000 0.976 37 Q CA 1.759 57.253 55.803 -0.515 0.000 0.858 37 Q CB -0.220 27.850 28.738 -1.113 0.000 0.907 37 Q HN 0.588 nan 8.270 nan 0.000 0.433 38 S N 0.633 116.023 115.700 -0.517 0.000 2.355 38 S HA -0.138 4.332 4.470 -0.000 0.000 0.222 38 S C 1.872 176.375 174.600 -0.162 0.000 1.031 38 S CA 0.924 58.838 58.200 -0.477 0.000 0.993 38 S CB 0.042 62.848 63.200 -0.657 0.000 0.859 38 S HN 0.282 nan 8.310 nan 0.000 0.453 39 R N 0.373 120.817 120.500 -0.092 0.000 2.081 39 R HA 0.023 4.363 4.340 -0.000 0.000 0.235 39 R C 2.393 178.702 176.300 0.015 0.000 1.131 39 R CA 1.569 57.654 56.100 -0.024 0.000 0.960 39 R CB -0.612 29.682 30.300 -0.009 0.000 0.856 39 R HN 0.417 nan 8.270 nan 0.000 0.436 40 L N 0.302 121.559 121.223 0.057 0.000 2.131 40 L HA -0.143 4.196 4.340 -0.000 0.000 0.210 40 L C 2.130 179.139 176.870 0.230 0.000 1.092 40 L CA 1.059 56.014 54.840 0.191 0.000 0.759 40 L CB -0.223 41.987 42.059 0.252 0.000 0.903 40 L HN 0.136 nan 8.230 nan 0.000 0.435 41 S N -0.768 115.026 115.700 0.157 0.000 2.489 41 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 41 S C 1.930 176.567 174.600 0.062 0.000 0.995 41 S CA 0.499 58.781 58.200 0.136 0.000 0.934 41 S CB -0.079 63.187 63.200 0.109 0.000 0.771 41 S HN 0.373 nan 8.310 nan 0.000 0.522 42 R N 0.564 121.078 120.500 0.024 0.000 2.115 42 R HA 0.114 4.454 4.340 -0.000 0.000 0.230 42 R C 1.778 178.053 176.300 -0.042 0.000 1.111 42 R CA 0.978 57.074 56.100 -0.007 0.000 0.976 42 R CB -0.286 30.005 30.300 -0.015 0.000 0.870 42 R HN 0.416 nan 8.270 nan 0.000 0.445 43 I N -0.616 119.907 120.570 -0.077 0.000 2.385 43 I HA -0.070 4.100 4.170 -0.000 0.000 0.244 43 I C 0.152 176.045 176.117 -0.374 0.000 1.089 43 I CA 0.589 61.723 61.300 -0.277 0.000 1.410 43 I CB 0.181 37.932 38.000 -0.415 0.000 1.117 43 I HN -0.101 nan 8.210 nan 0.000 0.429 44 F N 2.162 122.118 119.950 0.010 0.000 2.334 44 F HA 0.246 4.773 4.527 -0.000 0.000 0.367 44 F C 0.590 176.392 175.800 0.002 0.000 1.115 44 F CA -0.971 57.032 58.000 0.005 0.000 1.116 44 F CB -0.074 38.910 39.000 -0.027 0.000 1.230 44 F HN -0.024 nan 8.300 nan 0.000 0.484 45 N N 5.760 124.561 118.700 0.168 0.000 2.315 45 N HA -0.075 4.665 4.740 -0.000 0.000 0.270 45 N C -1.737 173.816 175.510 0.071 0.000 1.329 45 N CA -0.905 52.203 53.050 0.097 0.000 0.860 45 N CB 0.987 39.528 38.487 0.090 0.000 1.095 45 N HN 0.226 nan 8.380 nan 0.000 0.487 46 P HA -0.153 nan 4.420 nan 0.000 0.218 46 P C 1.015 178.296 177.300 -0.031 0.000 1.148 46 P CA 1.385 64.468 63.100 -0.027 0.000 0.822 46 P CB 0.336 32.031 31.700 -0.010 0.000 0.784 47 K N -0.638 119.762 120.400 0.001 0.000 1.984 47 K HA -0.063 4.257 4.320 -0.000 0.000 0.209 47 K C 2.127 178.737 176.600 0.017 0.000 1.046 47 K CA 2.300 58.592 56.287 0.008 0.000 0.934 47 K CB -1.741 30.772 32.500 0.021 0.000 0.717 47 K HN 0.297 nan 8.250 nan 0.000 0.438 48 T N -2.670 111.918 114.554 0.056 0.000 3.054 48 T HA 0.150 4.500 4.350 -0.000 0.000 0.259 48 T C 1.447 176.168 174.700 0.036 0.000 1.092 48 T CA 0.958 63.101 62.100 0.072 0.000 1.121 48 T CB 0.071 69.049 68.868 0.183 0.000 0.912 48 T HN 0.413 nan 8.240 nan 0.000 0.489 49 G N 1.295 110.119 108.800 0.040 0.000 2.155 49 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.257 49 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.257 49 G C -0.031 174.931 174.900 0.102 0.000 0.983 49 G CA 0.631 45.735 45.100 0.006 0.000 0.676 49 G HN 0.730 nan 8.290 nan 0.000 0.528 50 K N -1.154 119.345 120.400 0.166 0.000 2.331 50 K HA 0.823 5.143 4.320 -0.000 0.000 0.238 50 K C -0.579 176.129 176.600 0.181 0.000 1.058 50 K CA -0.415 55.961 56.287 0.148 0.000 0.871 50 K CB 2.091 34.514 32.500 -0.129 0.000 1.292 50 K HN 0.109 nan 8.250 nan 0.000 0.470 51 T N -0.021 114.543 114.554 0.017 0.000 2.956 51 T HA 0.365 4.715 4.350 -0.000 0.000 0.312 51 T C -1.807 172.853 174.700 -0.067 0.000 1.151 51 T CA -0.610 61.465 62.100 -0.042 0.000 1.024 51 T CB 1.310 69.984 68.868 -0.324 0.000 1.140 51 T HN 0.177 nan 8.240 nan 0.000 0.473 52 V N 5.729 125.664 119.914 0.035 0.000 2.313 52 V HA 0.502 4.622 4.120 -0.000 0.000 0.278 52 V C 0.089 176.206 176.094 0.039 0.000 1.017 52 V CA -0.614 61.706 62.300 0.033 0.000 0.823 52 V CB 1.098 32.980 31.823 0.099 0.000 1.010 52 V HN 0.886 nan 8.190 nan 0.000 0.443 53 M N 5.772 125.382 119.600 0.017 0.000 2.149 53 M HA 0.528 5.008 4.480 -0.000 0.000 0.342 53 M C -1.076 175.285 176.300 0.102 0.000 1.068 53 M CA -0.956 54.360 55.300 0.027 0.000 0.991 53 M CB 1.413 33.994 32.600 -0.031 0.000 1.596 53 M HN 0.588 nan 8.290 nan 0.000 0.439 54 L N 5.836 127.166 121.223 0.178 0.000 2.261 54 L HA 0.622 4.962 4.340 -0.000 0.000 0.289 54 L C -0.744 176.361 176.870 0.392 0.000 1.059 54 L CA 0.164 55.190 54.840 0.309 0.000 0.816 54 L CB 0.678 42.971 42.059 0.389 0.000 1.191 54 L HN 0.728 nan 8.230 nan 0.000 0.431 55 A N 5.667 128.717 122.820 0.384 0.000 2.276 55 A HA 0.642 4.962 4.320 -0.000 0.000 0.316 55 A C -0.541 177.418 177.584 0.624 0.000 1.229 55 A CA -0.483 51.737 52.037 0.306 0.000 0.851 55 A CB -0.064 19.049 19.000 0.188 0.000 1.165 55 A HN 0.811 nan 8.150 nan 0.000 0.513 56 F N 1.192 121.333 119.950 0.318 0.000 2.619 56 F HA 0.305 4.831 4.527 -0.000 0.000 0.382 56 F C 0.244 176.206 175.800 0.270 0.000 1.466 56 F CA -0.871 57.342 58.000 0.355 0.000 1.137 56 F CB 0.480 39.581 39.000 0.167 0.000 1.205 56 F HN 0.410 nan 8.300 nan 0.000 0.525 57 D N -1.128 119.327 120.400 0.092 0.000 2.349 57 D HA -0.088 4.552 4.640 -0.000 0.000 0.214 57 D C 1.399 177.853 176.300 0.258 0.000 1.063 57 D CA 0.271 54.320 54.000 0.083 0.000 0.847 57 D CB -0.781 40.010 40.800 -0.015 0.000 0.933 57 D HN 0.520 nan 8.370 nan 0.000 0.513 58 H N 1.152 120.345 119.070 0.206 0.000 2.431 58 H HA -0.115 4.441 4.556 -0.000 0.000 0.297 58 H C 2.111 177.351 175.328 -0.147 0.000 1.115 58 H CA 1.514 57.601 56.048 0.064 0.000 1.277 58 H CB -0.386 29.417 29.762 0.067 0.000 1.372 58 H HN 0.382 nan 8.280 nan 0.000 0.516 59 G N 1.188 110.053 108.800 0.108 0.000 2.498 59 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 59 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 59 G C 1.514 176.422 174.900 0.014 0.000 1.119 59 G CA 0.722 45.826 45.100 0.006 0.000 0.766 59 G HN 0.676 nan 8.290 nan 0.000 0.552 60 Y N 0.638 120.979 120.300 0.067 0.000 2.384 60 Y HA 0.034 4.584 4.550 -0.000 0.000 0.289 60 Y C 1.735 177.771 175.900 0.227 0.000 1.152 60 Y CA 1.113 59.297 58.100 0.140 0.000 1.258 60 Y CB -0.489 38.070 38.460 0.165 0.000 0.979 60 Y HN 0.300 nan 8.280 nan 0.000 0.549 61 F N -1.698 118.009 119.950 -0.404 0.000 2.915 61 F HA 0.436 4.963 4.527 -0.000 0.000 0.347 61 F C 1.063 176.768 175.800 -0.158 0.000 1.104 61 F CA -0.519 57.313 58.000 -0.281 0.000 1.126 61 F CB -0.107 38.633 39.000 -0.433 0.000 1.145 61 F HN -0.040 nan 8.300 nan 0.000 0.541 62 Q N 1.442 120.830 119.800 -0.687 0.000 2.246 62 Q HA 0.424 4.764 4.340 -0.000 0.000 0.222 62 Q C 1.223 177.095 176.000 -0.214 0.000 0.851 62 Q CA 0.191 55.694 55.803 -0.500 0.000 0.945 62 Q CB 1.324 29.682 28.738 -0.633 0.000 1.122 62 Q HN 0.575 nan 8.270 nan 0.000 0.508 63 G N 2.384 111.100 108.800 -0.139 0.000 2.601 63 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.252 63 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.252 63 G C -2.526 172.339 174.900 -0.059 0.000 1.294 63 G CA -0.776 44.286 45.100 -0.063 0.000 0.912 63 G HN 0.116 nan 8.290 nan 0.000 0.574 64 P HA 0.338 nan 4.420 nan 0.000 0.264 64 P C 0.387 177.655 177.300 -0.052 0.000 1.537 64 P CA 0.485 63.561 63.100 -0.041 0.000 1.189 64 P CB 0.483 32.165 31.700 -0.030 0.000 1.687 65 T N 2.407 116.922 114.554 -0.066 0.000 2.856 65 T HA 0.101 4.451 4.350 -0.000 0.000 0.306 65 T C 0.272 174.942 174.700 -0.050 0.000 1.062 65 T CA 0.018 62.082 62.100 -0.060 0.000 1.083 65 T CB -0.041 68.789 68.868 -0.064 0.000 0.984 65 T HN 0.173 nan 8.240 nan 0.000 0.542 66 T N 3.452 117.999 114.554 -0.012 0.000 2.871 66 T HA 0.402 4.752 4.350 -0.000 0.000 0.296 66 T C 1.452 176.180 174.700 0.047 0.000 0.998 66 T CA 0.853 62.961 62.100 0.012 0.000 1.162 66 T CB 0.060 68.948 68.868 0.033 0.000 0.947 66 T HN 1.091 nan 8.240 nan 0.000 0.536 67 G N 2.701 111.505 108.800 0.007 0.000 2.234 67 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.235 67 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.235 67 G C 0.537 175.277 174.900 -0.265 0.000 0.997 67 G CA 0.018 45.121 45.100 0.005 0.000 0.623 67 G HN 0.662 nan 8.290 nan 0.000 0.514 68 L N 0.480 121.524 121.223 -0.299 0.000 3.066 68 L HA 0.375 4.715 4.340 -0.000 0.000 0.265 68 L C 1.816 178.597 176.870 -0.148 0.000 1.232 68 L CA 0.004 54.653 54.840 -0.318 0.000 1.031 68 L CB 0.556 42.396 42.059 -0.365 0.000 1.379 68 L HN 0.106 nan 8.230 nan 0.000 0.563 69 E N 0.779 120.914 120.200 -0.108 0.000 2.051 69 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 69 E C 0.594 177.158 176.600 -0.060 0.000 0.991 69 E CA 1.077 57.437 56.400 -0.065 0.000 0.799 69 E CB 0.150 29.820 29.700 -0.049 0.000 0.748 69 E HN 0.126 nan 8.360 nan 0.000 0.449 70 R N 0.941 121.394 120.500 -0.078 0.000 2.587 70 R HA 0.210 4.550 4.340 -0.000 0.000 0.283 70 R C 0.504 176.744 176.300 -0.101 0.000 1.472 70 R CA -0.187 55.872 56.100 -0.069 0.000 1.578 70 R CB 0.385 30.650 30.300 -0.058 0.000 1.130 70 R HN 0.130 nan 8.270 nan 0.000 0.602 71 I N 1.366 121.881 120.570 -0.091 0.000 2.194 71 I HA -0.326 3.844 4.170 -0.000 0.000 0.246 71 I C 1.896 177.937 176.117 -0.127 0.000 1.093 71 I CA 1.717 62.941 61.300 -0.128 0.000 1.355 71 I CB -0.594 37.397 38.000 -0.014 0.000 1.046 71 I HN 0.431 nan 8.210 nan 0.000 0.413 72 D N 0.593 120.961 120.400 -0.054 0.000 2.263 72 D HA -0.181 4.459 4.640 -0.000 0.000 0.208 72 D C 1.983 178.231 176.300 -0.085 0.000 0.971 72 D CA 1.259 55.236 54.000 -0.037 0.000 0.867 72 D CB -0.212 40.587 40.800 -0.002 0.000 0.929 72 D HN 0.417 nan 8.370 nan 0.000 0.492 73 I N -0.314 120.193 120.570 -0.105 0.000 3.136 73 I HA -0.034 4.136 4.170 -0.000 0.000 0.262 73 I C 1.701 177.733 176.117 -0.142 0.000 1.132 73 I CA 0.028 61.266 61.300 -0.103 0.000 1.450 73 I CB 0.051 38.008 38.000 -0.072 0.000 1.315 73 I HN -0.186 nan 8.210 nan 0.000 0.460 74 N N 0.979 119.588 118.700 -0.153 0.000 2.290 74 N HA 0.008 4.748 4.740 -0.000 0.000 0.179 74 N C 1.674 177.044 175.510 -0.233 0.000 1.016 74 N CA 1.221 54.178 53.050 -0.156 0.000 0.871 74 N CB 0.095 38.508 38.487 -0.123 0.000 0.987 74 N HN 0.184 nan 8.380 nan 0.000 0.431 75 I N 0.698 121.059 120.570 -0.349 0.000 2.703 75 I HA 0.131 4.301 4.170 -0.000 0.000 0.259 75 I C 2.187 177.724 176.117 -0.966 0.000 1.151 75 I CA 0.202 61.176 61.300 -0.544 0.000 1.470 75 I CB -1.540 36.078 38.000 -0.636 0.000 1.112 75 I HN -0.062 nan 8.210 nan 0.000 0.437 76 A N 2.602 124.909 122.820 -0.855 0.000 1.896 76 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 76 A C -0.074 177.016 177.584 -0.824 0.000 1.206 76 A CA 2.226 53.652 52.037 -1.018 0.000 0.647 76 A CB -2.254 16.539 19.000 -0.344 0.000 0.828 76 A HN 0.305 nan 8.150 nan 0.000 0.455 77 P HA -0.015 nan 4.420 nan 0.000 0.234 77 P C 0.979 178.225 177.300 -0.090 0.000 1.167 77 P CA 0.647 63.638 63.100 -0.182 0.000 0.763 77 P CB -0.067 31.572 31.700 -0.101 0.000 0.835 78 L N -3.311 117.773 121.223 -0.232 0.000 2.416 78 L HA 0.044 4.384 4.340 -0.000 0.000 0.216 78 L C 1.886 178.824 176.870 0.115 0.000 1.098 78 L CA 0.339 55.178 54.840 -0.001 0.000 0.840 78 L CB -0.696 41.335 42.059 -0.048 0.000 0.981 78 L HN -0.103 nan 8.230 nan 0.000 0.462 79 F N 1.692 121.663 119.950 0.034 0.000 2.065 79 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 79 F C 2.617 178.422 175.800 0.007 0.000 1.112 79 F CA 1.637 59.654 58.000 0.028 0.000 1.212 79 F CB -1.101 37.903 39.000 0.006 0.000 0.975 79 F HN 0.284 nan 8.300 nan 0.000 0.476 80 E N -0.751 119.520 120.200 0.117 0.000 2.209 80 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 80 E C 1.298 177.799 176.600 -0.165 0.000 0.993 80 E CA 1.722 58.074 56.400 -0.079 0.000 0.819 80 E CB -0.798 28.763 29.700 -0.232 0.000 0.745 80 E HN 0.527 nan 8.360 nan 0.000 0.477 81 H N 0.557 119.687 119.070 0.101 0.000 2.533 81 H HA 0.413 4.969 4.556 -0.000 0.000 0.271 81 H C 0.313 175.704 175.328 0.105 0.000 1.000 81 H CA 0.541 56.642 56.048 0.089 0.000 1.149 81 H CB 0.236 30.044 29.762 0.076 0.000 1.375 81 H HN 0.232 nan 8.280 nan 0.000 0.582 82 A N 0.466 123.400 122.820 0.189 0.000 2.337 82 A HA 0.291 4.611 4.320 -0.000 0.000 0.331 82 A C 0.361 178.011 177.584 0.110 0.000 1.137 82 A CA -0.696 51.443 52.037 0.170 0.000 0.807 82 A CB 1.383 20.512 19.000 0.214 0.000 1.250 82 A HN -0.025 nan 8.150 nan 0.000 0.468 83 D N -0.374 120.080 120.400 0.091 0.000 2.120 83 D HA 0.088 4.728 4.640 -0.000 0.000 0.202 83 D C 0.534 176.843 176.300 0.014 0.000 0.972 83 D CA 1.947 55.973 54.000 0.043 0.000 0.837 83 D CB 0.239 41.069 40.800 0.051 0.000 0.989 83 D HN 0.395 nan 8.370 nan 0.000 0.469 84 V N 0.261 120.186 119.914 0.018 0.000 2.971 84 V HA 0.384 4.504 4.120 -0.000 0.000 0.309 84 V C -1.647 174.472 176.094 0.040 0.000 1.130 84 V CA -0.911 61.384 62.300 -0.009 0.000 0.964 84 V CB 2.015 33.789 31.823 -0.081 0.000 1.029 84 V HN -0.079 nan 8.190 nan 0.000 0.427 85 L N 5.934 127.172 121.223 0.025 0.000 2.325 85 L HA 0.654 4.994 4.340 -0.000 0.000 0.279 85 L C -0.174 176.642 176.870 -0.090 0.000 1.054 85 L CA -0.422 54.459 54.840 0.067 0.000 0.804 85 L CB 1.622 43.718 42.059 0.063 0.000 1.200 85 L HN 0.785 nan 8.230 nan 0.000 0.436 86 M N 4.889 124.374 119.600 -0.192 0.000 2.253 86 M HA 0.647 5.127 4.480 -0.000 0.000 0.314 86 M C -0.835 175.083 176.300 -0.638 0.000 1.019 86 M CA -0.145 54.970 55.300 -0.309 0.000 0.932 86 M CB 1.387 33.881 32.600 -0.177 0.000 1.606 86 M HN 0.937 nan 8.290 nan 0.000 0.430 87 C N 0.257 119.256 119.300 -0.501 0.000 3.253 87 C HA 0.830 5.290 4.460 -0.000 0.000 0.362 87 C C 0.105 174.951 174.990 -0.240 0.000 1.487 87 C CA -0.160 58.555 59.018 -0.504 0.000 1.179 87 C CB 1.130 28.381 27.740 -0.814 0.000 1.660 87 C HN 1.010 nan 8.230 nan 0.000 0.438 88 T N -1.178 113.295 114.554 -0.135 0.000 2.874 88 T HA 0.471 4.821 4.350 -0.000 0.000 0.281 88 T C 1.093 175.762 174.700 -0.051 0.000 0.994 88 T CA 0.054 62.108 62.100 -0.076 0.000 1.015 88 T CB 0.886 69.752 68.868 -0.004 0.000 1.028 88 T HN 1.172 nan 8.240 nan 0.000 0.523 89 R N 0.339 120.815 120.500 -0.040 0.000 2.189 89 R HA 0.113 4.452 4.340 -0.000 0.000 0.218 89 R C 2.195 178.496 176.300 0.001 0.000 1.074 89 R CA 1.080 57.166 56.100 -0.024 0.000 0.991 89 R CB -1.132 29.153 30.300 -0.025 0.000 0.883 89 R HN 0.705 nan 8.270 nan 0.000 0.457 90 G N 2.251 111.060 108.800 0.015 0.000 2.453 90 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 90 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 90 G C 1.452 176.380 174.900 0.048 0.000 1.201 90 G CA 0.745 45.865 45.100 0.033 0.000 0.784 90 G HN 0.146 nan 8.290 nan 0.000 0.545 91 I N 0.470 121.079 120.570 0.066 0.000 2.226 91 I HA -0.070 4.100 4.170 -0.000 0.000 0.245 91 I C 2.693 178.870 176.117 0.101 0.000 1.100 91 I CA 0.694 62.060 61.300 0.109 0.000 1.374 91 I CB -1.020 37.087 38.000 0.178 0.000 1.057 91 I HN 0.126 nan 8.210 nan 0.000 0.413 92 L N 1.159 122.415 121.223 0.055 0.000 1.970 92 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 92 L C 2.767 179.653 176.870 0.025 0.000 1.071 92 L CA 1.937 56.792 54.840 0.026 0.000 0.751 92 L CB -0.629 41.418 42.059 -0.020 0.000 0.889 92 L HN 0.112 nan 8.230 nan 0.000 0.432 93 R N -0.821 119.691 120.500 0.020 0.000 2.081 93 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 93 R C 2.373 178.691 176.300 0.030 0.000 1.131 93 R CA 1.587 57.698 56.100 0.019 0.000 0.960 93 R CB -0.490 29.818 30.300 0.014 0.000 0.856 93 R HN 0.670 nan 8.270 nan 0.000 0.436 94 S N 0.022 115.747 115.700 0.042 0.000 2.377 94 S HA -0.070 4.400 4.470 -0.000 0.000 0.223 94 S C 1.907 176.541 174.600 0.056 0.000 1.030 94 S CA 1.148 59.375 58.200 0.045 0.000 0.970 94 S CB -0.020 63.208 63.200 0.048 0.000 0.830 94 S HN 0.263 nan 8.310 nan 0.000 0.473 95 V N -2.129 117.834 119.914 0.081 0.000 3.382 95 V HA 0.532 4.652 4.120 -0.000 0.000 0.296 95 V C -0.000 176.184 176.094 0.151 0.000 1.529 95 V CA -0.546 61.816 62.300 0.102 0.000 1.048 95 V CB 0.253 32.138 31.823 0.104 0.000 0.878 95 V HN 0.239 nan 8.190 nan 0.000 0.442 96 V N 4.031 124.018 119.914 0.121 0.000 2.368 96 V HA 0.441 4.561 4.120 -0.000 0.000 0.266 96 V C -2.263 173.848 176.094 0.028 0.000 1.045 96 V CA -1.398 60.938 62.300 0.059 0.000 0.899 96 V CB 0.920 32.693 31.823 -0.082 0.000 1.006 96 V HN 0.358 nan 8.190 nan 0.000 0.470 97 P HA 0.233 nan 4.420 nan 0.000 0.271 97 P C -2.120 175.181 177.300 0.002 0.000 1.220 97 P CA -1.518 61.609 63.100 0.044 0.000 0.768 97 P CB 0.405 32.151 31.700 0.076 0.000 0.848 98 P HA -0.175 nan 4.420 nan 0.000 0.219 98 P C 1.057 178.352 177.300 -0.007 0.000 1.146 98 P CA 1.413 64.505 63.100 -0.013 0.000 0.808 98 P CB -0.271 31.427 31.700 -0.004 0.000 0.779 99 A N -1.092 121.732 122.820 0.007 0.000 2.216 99 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 99 A C 1.938 179.531 177.584 0.016 0.000 1.160 99 A CA 1.387 53.431 52.037 0.012 0.000 0.725 99 A CB -1.635 17.377 19.000 0.019 0.000 0.784 99 A HN 0.149 nan 8.150 nan 0.000 0.472 100 T N 0.578 115.139 114.554 0.012 0.000 2.897 100 T HA -0.142 4.208 4.350 -0.000 0.000 0.271 100 T C 1.053 175.753 174.700 0.000 0.000 1.084 100 T CA 1.111 63.222 62.100 0.019 0.000 1.123 100 T CB -0.468 68.375 68.868 -0.041 0.000 0.865 100 T HN 0.679 nan 8.240 nan 0.000 0.496 101 N N 1.116 119.808 118.700 -0.012 0.000 2.707 101 N HA -0.176 4.564 4.740 -0.000 0.000 0.253 101 N C -0.526 174.976 175.510 -0.014 0.000 0.998 101 N CA 0.473 53.517 53.050 -0.010 0.000 0.751 101 N CB -0.656 37.831 38.487 -0.001 0.000 0.920 101 N HN 0.277 nan 8.380 nan 0.000 0.539 102 R N 0.277 120.759 120.500 -0.030 0.000 2.621 102 R HA 0.615 4.955 4.340 -0.000 0.000 0.292 102 R C -2.425 173.850 176.300 -0.041 0.000 0.969 102 R CA -1.916 54.168 56.100 -0.027 0.000 0.887 102 R CB 1.059 31.345 30.300 -0.024 0.000 1.180 102 R HN 0.005 nan 8.270 nan 0.000 0.450 103 P HA 0.085 nan 4.420 nan 0.000 0.268 103 P C -0.883 176.382 177.300 -0.059 0.000 1.205 103 P CA -0.349 62.725 63.100 -0.044 0.000 0.771 103 P CB 0.680 32.352 31.700 -0.046 0.000 0.858 104 V N 0.648 120.522 119.914 -0.067 0.000 2.715 104 V HA 0.645 4.765 4.120 -0.000 0.000 0.310 104 V C -0.586 175.455 176.094 -0.089 0.000 1.054 104 V CA -0.949 61.300 62.300 -0.086 0.000 0.928 104 V CB 2.239 34.005 31.823 -0.095 0.000 1.007 104 V HN 0.198 nan 8.190 nan 0.000 0.437 105 V N 5.319 125.168 119.914 -0.109 0.000 2.350 105 V HA 0.422 4.542 4.120 -0.000 0.000 0.285 105 V C 0.008 176.025 176.094 -0.128 0.000 1.014 105 V CA -0.420 61.816 62.300 -0.106 0.000 0.831 105 V CB 1.298 33.056 31.823 -0.107 0.000 1.000 105 V HN 0.825 nan 8.190 nan 0.000 0.433 106 L N 4.654 125.809 121.223 -0.112 0.000 2.319 106 L HA 0.464 4.804 4.340 -0.000 0.000 0.280 106 L C 0.720 177.505 176.870 -0.142 0.000 1.099 106 L CA -0.526 54.239 54.840 -0.125 0.000 0.828 106 L CB 0.848 42.850 42.059 -0.096 0.000 1.150 106 L HN 0.603 nan 8.230 nan 0.000 0.442 107 R N 3.729 124.122 120.500 -0.178 0.000 2.458 107 R HA 0.142 4.482 4.340 -0.000 0.000 0.303 107 R C 0.073 176.245 176.300 -0.213 0.000 1.013 107 R CA 0.513 56.471 56.100 -0.238 0.000 1.026 107 R CB 0.576 30.687 30.300 -0.315 0.000 0.948 107 R HN 0.672 nan 8.270 nan 0.000 0.417 108 A N 3.298 125.998 122.820 -0.200 0.000 2.606 108 A HA 0.300 4.620 4.320 -0.000 0.000 0.290 108 A C -0.537 176.963 177.584 -0.141 0.000 1.174 108 A CA 0.140 52.093 52.037 -0.141 0.000 0.958 108 A CB -0.130 18.811 19.000 -0.098 0.000 1.194 108 A HN 0.790 nan 8.150 nan 0.000 0.526 109 S N -1.989 113.580 115.700 -0.218 0.000 2.661 109 S HA 0.959 5.429 4.470 -0.000 0.000 0.285 109 S C 0.015 174.512 174.600 -0.171 0.000 1.138 109 S CA -0.192 57.917 58.200 -0.151 0.000 0.855 109 S CB 1.802 64.939 63.200 -0.106 0.000 1.136 109 S HN 1.709 nan 8.310 nan 0.000 0.484 110 G N -0.551 108.265 108.800 0.027 0.000 2.404 110 G HA2 0.584 4.544 3.960 -0.000 0.000 0.253 110 G HA3 0.584 4.544 3.960 -0.000 0.000 0.253 110 G C 0.080 175.063 174.900 0.138 0.000 1.253 110 G CA 0.463 45.688 45.100 0.207 0.000 0.917 110 G HN 2.189 nan 8.290 nan 0.000 0.480 111 A N -1.074 121.827 122.820 0.136 0.000 3.080 111 A HA -0.096 4.224 4.320 -0.000 0.000 0.254 111 A C 0.534 178.139 177.584 0.034 0.000 1.277 111 A CA 2.169 54.245 52.037 0.064 0.000 1.065 111 A CB -2.490 16.522 19.000 0.019 0.000 1.160 111 A HN 2.509 nan 8.150 nan 0.000 0.886 112 N N -0.069 118.673 118.700 0.070 0.000 2.525 112 N HA 0.825 5.565 4.740 -0.000 0.000 0.288 112 N C -0.358 175.213 175.510 0.101 0.000 1.242 112 N CA 0.142 53.203 53.050 0.018 0.000 0.905 112 N CB 1.560 40.003 38.487 -0.072 0.000 1.258 112 N HN 1.332 nan 8.380 nan 0.000 0.551 113 S N -2.103 113.657 115.700 0.099 0.000 2.588 113 S HA 0.310 4.780 4.470 -0.000 0.000 0.269 113 S C 0.800 175.509 174.600 0.182 0.000 1.157 113 S CA -0.845 57.459 58.200 0.173 0.000 0.824 113 S CB 0.037 63.293 63.200 0.094 0.000 1.126 113 S HN 0.651 nan 8.310 nan 0.000 0.464 114 I N -0.713 119.968 120.570 0.186 0.000 3.083 114 I HA 0.141 4.311 4.170 -0.000 0.000 0.273 114 I C 0.974 177.137 176.117 0.077 0.000 1.297 114 I CA 0.859 62.245 61.300 0.143 0.000 1.452 114 I CB -0.606 37.443 38.000 0.081 0.000 1.078 114 I HN 0.532 nan 8.210 nan 0.000 0.484 115 L N 0.916 122.175 121.223 0.059 0.000 2.607 115 L HA 0.444 4.784 4.340 -0.000 0.000 0.228 115 L C 1.097 177.987 176.870 0.033 0.000 1.123 115 L CA 0.046 54.909 54.840 0.038 0.000 0.890 115 L CB -0.123 41.954 42.059 0.030 0.000 1.103 115 L HN 0.441 nan 8.230 nan 0.000 0.468 116 A N -0.410 122.430 122.820 0.033 0.000 2.566 116 A HA 0.467 4.787 4.320 -0.000 0.000 0.291 116 A C -0.891 176.698 177.584 0.007 0.000 1.278 116 A CA -0.460 51.588 52.037 0.019 0.000 0.711 116 A CB 0.682 19.687 19.000 0.008 0.000 1.332 116 A HN 0.011 nan 8.150 nan 0.000 0.478 117 E N 0.002 120.203 120.200 0.003 0.000 2.406 117 E HA 0.143 4.493 4.350 -0.000 0.000 0.258 117 E C 0.621 177.163 176.600 -0.096 0.000 1.043 117 E CA -0.040 56.358 56.400 -0.003 0.000 0.929 117 E CB 0.352 30.114 29.700 0.103 0.000 0.969 117 E HN 0.612 nan 8.360 nan 0.000 0.462 118 L N 4.044 125.190 121.223 -0.128 0.000 2.127 118 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 118 L C 1.776 178.327 176.870 -0.532 0.000 1.089 118 L CA 2.370 57.058 54.840 -0.253 0.000 0.757 118 L CB -0.436 41.515 42.059 -0.180 0.000 0.899 118 L HN 0.669 nan 8.230 nan 0.000 0.434 119 S N -1.501 113.845 115.700 -0.589 0.000 2.650 119 S HA 0.021 4.491 4.470 -0.000 0.000 0.219 119 S C 1.058 175.416 174.600 -0.404 0.000 0.960 119 S CA -0.033 57.571 58.200 -0.993 0.000 0.925 119 S CB -0.905 61.925 63.200 -0.617 0.000 0.775 119 S HN 0.496 nan 8.310 nan 0.000 0.525 120 N N 2.954 121.407 118.700 -0.411 0.000 3.124 120 N HA 0.181 4.921 4.740 -0.000 0.000 0.284 120 N C -0.851 174.469 175.510 -0.316 0.000 1.209 120 N CA -0.005 52.649 53.050 -0.659 0.000 1.149 120 N CB -0.158 37.827 38.487 -0.836 0.000 1.434 120 N HN 0.553 nan 8.380 nan 0.000 0.529 121 E N 0.121 120.242 120.200 -0.131 0.000 2.214 121 E HA 0.661 5.011 4.350 -0.000 0.000 0.274 121 E C -0.760 175.835 176.600 -0.008 0.000 0.977 121 E CA -0.912 55.486 56.400 -0.003 0.000 0.827 121 E CB 1.635 31.417 29.700 0.137 0.000 1.130 121 E HN 0.439 nan 8.360 nan 0.000 0.394 122 A N 1.800 124.619 122.820 -0.002 0.000 2.346 122 A HA 0.531 4.851 4.320 -0.000 0.000 0.313 122 A C -0.559 177.022 177.584 -0.004 0.000 1.140 122 A CA -0.694 51.341 52.037 -0.003 0.000 0.826 122 A CB 1.022 20.017 19.000 -0.009 0.000 1.332 122 A HN 0.392 nan 8.150 nan 0.000 0.457 123 V N 0.934 120.842 119.914 -0.011 0.000 2.529 123 V HA 0.312 4.432 4.120 -0.000 0.000 0.292 123 V C 1.255 177.336 176.094 -0.023 0.000 1.028 123 V CA 0.974 63.260 62.300 -0.023 0.000 1.074 123 V CB 0.711 32.521 31.823 -0.022 0.000 0.958 123 V HN 1.107 nan 8.190 nan 0.000 0.481 124 A N 5.699 128.496 122.820 -0.039 0.000 2.348 124 A HA 0.591 4.911 4.320 -0.000 0.000 0.224 124 A C 0.204 177.770 177.584 -0.030 0.000 1.227 124 A CA 0.242 52.261 52.037 -0.030 0.000 0.885 124 A CB -0.018 18.955 19.000 -0.045 0.000 0.933 124 A HN 0.971 nan 8.150 nan 0.000 0.506 125 L N -3.003 118.198 121.223 -0.036 0.000 2.549 125 L HA 0.645 4.985 4.340 -0.000 0.000 0.259 125 L C -0.360 176.494 176.870 -0.027 0.000 0.934 125 L CA -0.721 54.101 54.840 -0.030 0.000 0.865 125 L CB 0.880 42.916 42.059 -0.038 0.000 1.352 125 L HN 0.085 nan 8.230 nan 0.000 0.410 126 S N 1.900 117.588 115.700 -0.020 0.000 2.585 126 S HA 0.342 4.812 4.470 -0.000 0.000 0.273 126 S C 1.073 175.662 174.600 -0.019 0.000 1.339 126 S CA -0.025 58.165 58.200 -0.017 0.000 1.028 126 S CB 0.877 64.070 63.200 -0.011 0.000 0.906 126 S HN 0.934 nan 8.310 nan 0.000 0.528 127 M N 1.499 121.088 119.600 -0.018 0.000 2.159 127 M HA -0.061 4.419 4.480 -0.000 0.000 0.263 127 M C 1.482 177.774 176.300 -0.014 0.000 1.063 127 M CA 1.967 57.256 55.300 -0.018 0.000 1.110 127 M CB -1.411 31.180 32.600 -0.015 0.000 1.374 127 M HN 0.980 nan 8.290 nan 0.000 0.411 128 D N -0.136 120.257 120.400 -0.011 0.000 2.204 128 D HA -0.277 4.363 4.640 -0.000 0.000 0.189 128 D C 1.588 177.882 176.300 -0.010 0.000 1.006 128 D CA 2.233 56.227 54.000 -0.009 0.000 0.855 128 D CB -0.353 40.443 40.800 -0.007 0.000 0.946 128 D HN 0.535 nan 8.370 nan 0.000 0.448 129 D N -1.424 118.969 120.400 -0.012 0.000 2.234 129 D HA 0.088 4.728 4.640 -0.000 0.000 0.205 129 D C 1.840 178.130 176.300 -0.018 0.000 0.962 129 D CA 1.083 55.075 54.000 -0.013 0.000 0.855 129 D CB -0.263 40.529 40.800 -0.014 0.000 0.951 129 D HN 0.298 nan 8.370 nan 0.000 0.500 130 A N -0.236 122.572 122.820 -0.021 0.000 1.898 130 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 130 A C 2.408 179.981 177.584 -0.020 0.000 1.181 130 A CA 1.246 53.268 52.037 -0.026 0.000 0.620 130 A CB -0.691 18.292 19.000 -0.029 0.000 0.819 130 A HN 0.178 nan 8.150 nan 0.000 0.442 131 V N -0.097 119.809 119.914 -0.014 0.000 2.427 131 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 131 V C 2.608 178.698 176.094 -0.007 0.000 1.051 131 V CA 2.093 64.388 62.300 -0.008 0.000 1.048 131 V CB -0.763 31.058 31.823 -0.004 0.000 0.666 131 V HN 0.644 nan 8.190 nan 0.000 0.456 132 R N -0.135 120.359 120.500 -0.008 0.000 2.096 132 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 132 R C 1.988 178.283 176.300 -0.009 0.000 1.127 132 R CA 1.413 57.509 56.100 -0.007 0.000 0.968 132 R CB -0.181 30.115 30.300 -0.007 0.000 0.861 132 R HN 0.439 nan 8.270 nan 0.000 0.440 133 L N 0.867 122.081 121.223 -0.014 0.000 2.599 133 L HA 0.019 4.358 4.340 -0.000 0.000 0.230 133 L C 0.316 177.174 176.870 -0.020 0.000 1.141 133 L CA 0.063 54.892 54.840 -0.019 0.000 0.877 133 L CB -0.259 41.785 42.059 -0.026 0.000 1.009 133 L HN 0.348 nan 8.230 nan 0.000 0.447 134 N N -0.047 118.644 118.700 -0.014 0.000 2.754 134 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 134 N C -0.130 175.369 175.510 -0.018 0.000 1.093 134 N CA 0.608 53.652 53.050 -0.011 0.000 0.699 134 N CB -1.152 37.330 38.487 -0.008 0.000 1.016 134 N HN 0.171 nan 8.380 nan 0.000 0.552 135 S N -0.662 115.023 115.700 -0.024 0.000 2.579 135 S HA 0.116 4.586 4.470 -0.000 0.000 0.275 135 S C 1.486 176.070 174.600 -0.027 0.000 1.345 135 S CA -0.032 58.148 58.200 -0.034 0.000 1.031 135 S CB 1.035 64.212 63.200 -0.039 0.000 0.892 135 S HN 0.481 nan 8.310 nan 0.000 0.529 136 C N 1.455 120.734 119.300 -0.035 0.000 2.590 136 C HA 0.608 5.068 4.460 -0.000 0.000 0.272 136 C C 1.160 176.134 174.990 -0.026 0.000 1.338 136 C CA 0.205 59.206 59.018 -0.029 0.000 1.746 136 C CB -1.330 26.386 27.740 -0.040 0.000 2.020 136 C HN 0.896 nan 8.230 nan 0.000 0.531 137 A N -0.230 122.568 122.820 -0.038 0.000 2.586 137 A HA 0.645 4.965 4.320 -0.000 0.000 0.290 137 A C -1.224 176.331 177.584 -0.050 0.000 1.086 137 A CA -0.154 51.862 52.037 -0.034 0.000 0.665 137 A CB 0.578 19.563 19.000 -0.025 0.000 1.279 137 A HN 0.631 nan 8.150 nan 0.000 0.423 138 V N -1.901 117.985 119.914 -0.047 0.000 2.628 138 V HA 0.980 5.100 4.120 -0.000 0.000 0.306 138 V C 0.025 176.078 176.094 -0.068 0.000 1.045 138 V CA -0.188 62.075 62.300 -0.063 0.000 0.905 138 V CB 1.063 32.853 31.823 -0.055 0.000 0.997 138 V HN 2.259 nan 8.190 nan 0.000 0.436 139 A N 3.093 125.857 122.820 -0.092 0.000 2.365 139 A HA 1.069 5.389 4.320 -0.000 0.000 0.318 139 A C -0.126 177.387 177.584 -0.119 0.000 1.091 139 A CA -0.179 51.799 52.037 -0.098 0.000 0.763 139 A CB 1.691 20.627 19.000 -0.108 0.000 1.248 139 A HN 2.426 nan 8.150 nan 0.000 0.442 140 A N 1.295 124.053 122.820 -0.104 0.000 2.587 140 A HA 0.719 5.039 4.320 -0.000 0.000 0.293 140 A C -1.190 176.329 177.584 -0.110 0.000 1.087 140 A CA -0.629 51.343 52.037 -0.108 0.000 0.692 140 A CB 1.210 20.162 19.000 -0.080 0.000 1.291 140 A HN 0.712 nan 8.150 nan 0.000 0.407 141 Q N 0.353 120.079 119.800 -0.122 0.000 2.259 141 Q HA 0.454 4.794 4.340 -0.000 0.000 0.249 141 Q C -0.683 175.161 176.000 -0.259 0.000 0.914 141 Q CA -0.371 55.286 55.803 -0.244 0.000 0.904 141 Q CB 2.023 30.526 28.738 -0.392 0.000 1.213 141 Q HN 0.699 nan 8.270 nan 0.000 0.428 142 V N 3.668 123.406 119.914 -0.295 0.000 2.459 142 V HA 0.358 4.478 4.120 -0.000 0.000 0.295 142 V C -1.544 174.390 176.094 -0.266 0.000 1.029 142 V CA -0.480 61.714 62.300 -0.176 0.000 0.874 142 V CB 0.909 32.688 31.823 -0.073 0.000 0.985 142 V HN 0.698 nan 8.190 nan 0.000 0.438 143 Y N 6.807 127.166 120.300 0.098 0.000 2.726 143 Y HA 0.480 5.030 4.550 -0.000 0.000 0.367 143 Y C 0.433 176.414 175.900 0.136 0.000 1.038 143 Y CA -1.042 57.137 58.100 0.132 0.000 1.174 143 Y CB 0.410 38.940 38.460 0.118 0.000 1.265 143 Y HN 0.391 nan 8.280 nan 0.000 0.622 144 I N 1.381 122.090 120.570 0.230 0.000 2.683 144 I HA 0.062 4.232 4.170 -0.000 0.000 0.286 144 I C 1.415 177.693 176.117 0.269 0.000 1.175 144 I CA 0.913 62.319 61.300 0.175 0.000 1.429 144 I CB 0.044 38.058 38.000 0.023 0.000 1.371 144 I HN 0.840 nan 8.210 nan 0.000 0.569 145 G N 4.611 113.525 108.800 0.190 0.000 2.225 145 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.254 145 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.254 145 G C 0.505 175.475 174.900 0.116 0.000 0.988 145 G CA 0.308 45.503 45.100 0.160 0.000 0.625 145 G HN 0.582 nan 8.290 nan 0.000 0.527 146 S N -0.512 115.277 115.700 0.149 0.000 2.681 146 S HA 0.480 4.950 4.470 -0.000 0.000 0.270 146 S C 1.210 175.834 174.600 0.040 0.000 1.209 146 S CA 0.273 58.528 58.200 0.092 0.000 0.988 146 S CB 1.786 65.049 63.200 0.105 0.000 1.006 146 S HN 0.418 nan 8.310 nan 0.000 0.558 147 E N -0.262 119.924 120.200 -0.023 0.000 2.110 147 E HA -0.171 4.178 4.350 -0.000 0.000 0.193 147 E C -0.167 176.263 176.600 -0.284 0.000 0.988 147 E CA 1.337 57.635 56.400 -0.170 0.000 0.804 147 E CB -0.055 29.499 29.700 -0.243 0.000 0.745 147 E HN 0.699 nan 8.360 nan 0.000 0.458 148 Y N 0.752 121.056 120.300 0.007 0.000 2.867 148 Y HA 0.145 4.695 4.550 -0.000 0.000 0.351 148 Y C 1.463 177.429 175.900 0.110 0.000 1.046 148 Y CA -0.199 57.928 58.100 0.045 0.000 1.520 148 Y CB 0.126 38.590 38.460 0.006 0.000 1.337 148 Y HN 0.148 nan 8.280 nan 0.000 0.525 149 E N 0.179 120.495 120.200 0.193 0.000 2.038 149 E HA -0.336 4.014 4.350 -0.000 0.000 0.195 149 E C 1.720 178.437 176.600 0.195 0.000 1.000 149 E CA 1.836 58.359 56.400 0.205 0.000 0.803 149 E CB -0.070 29.721 29.700 0.152 0.000 0.750 149 E HN 0.709 nan 8.360 nan 0.000 0.448 150 H N 0.143 119.265 119.070 0.087 0.000 2.319 150 H HA -0.191 4.365 4.556 -0.000 0.000 0.297 150 H C 2.177 177.559 175.328 0.089 0.000 1.097 150 H CA 2.518 58.607 56.048 0.069 0.000 1.285 150 H CB -0.138 29.651 29.762 0.045 0.000 1.368 150 H HN 0.140 nan 8.280 nan 0.000 0.495 151 Q N 0.325 120.219 119.800 0.156 0.000 2.079 151 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 151 Q C 2.597 178.634 176.000 0.062 0.000 0.974 151 Q CA 2.048 57.911 55.803 0.099 0.000 0.840 151 Q CB -0.527 28.339 28.738 0.213 0.000 0.898 151 Q HN 0.604 nan 8.270 nan 0.000 0.430 152 S N -0.628 115.152 115.700 0.134 0.000 2.382 152 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 152 S C 1.974 176.592 174.600 0.031 0.000 1.027 152 S CA 1.314 59.587 58.200 0.123 0.000 0.991 152 S CB -0.593 62.749 63.200 0.237 0.000 0.823 152 S HN 0.454 nan 8.310 nan 0.000 0.469 153 I N 1.654 122.224 120.570 -0.001 0.000 2.353 153 I HA -0.093 4.077 4.170 -0.000 0.000 0.248 153 I C 2.620 178.691 176.117 -0.077 0.000 1.119 153 I CA 1.060 62.335 61.300 -0.042 0.000 1.417 153 I CB -0.254 37.717 38.000 -0.047 0.000 1.078 153 I HN 0.240 nan 8.210 nan 0.000 0.421 154 K N 0.779 121.104 120.400 -0.126 0.000 2.103 154 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 154 K C 1.836 178.402 176.600 -0.057 0.000 1.048 154 K CA 1.384 57.602 56.287 -0.115 0.000 0.930 154 K CB -0.290 32.120 32.500 -0.149 0.000 0.716 154 K HN 0.294 nan 8.250 nan 0.000 0.444 155 N N 1.156 119.835 118.700 -0.035 0.000 2.104 155 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 155 N C 1.685 177.175 175.510 -0.033 0.000 1.024 155 N CA 1.085 54.120 53.050 -0.025 0.000 0.853 155 N CB -0.227 38.254 38.487 -0.010 0.000 1.008 155 N HN 0.099 nan 8.380 nan 0.000 0.424 156 I N 1.223 121.771 120.570 -0.036 0.000 2.179 156 I HA -0.155 4.015 4.170 -0.000 0.000 0.242 156 I C 2.218 178.313 176.117 -0.035 0.000 1.088 156 I CA 0.704 61.981 61.300 -0.038 0.000 1.357 156 I CB -1.016 36.961 38.000 -0.039 0.000 1.051 156 I HN 0.074 nan 8.210 nan 0.000 0.409 157 I N 0.491 121.037 120.570 -0.039 0.000 2.151 157 I HA -0.373 3.797 4.170 -0.000 0.000 0.243 157 I C 2.747 178.847 176.117 -0.028 0.000 1.080 157 I CA 1.618 62.897 61.300 -0.034 0.000 1.339 157 I CB -0.411 37.565 38.000 -0.041 0.000 1.039 157 I HN 0.362 nan 8.210 nan 0.000 0.409 158 Q N 1.119 120.902 119.800 -0.029 0.000 2.084 158 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 158 Q C 2.355 178.341 176.000 -0.022 0.000 0.978 158 Q CA 1.524 57.313 55.803 -0.023 0.000 0.844 158 Q CB -0.038 28.688 28.738 -0.021 0.000 0.898 158 Q HN 0.520 nan 8.270 nan 0.000 0.426 159 L N -0.146 121.061 121.223 -0.026 0.000 2.056 159 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 159 L C 2.421 179.277 176.870 -0.023 0.000 1.078 159 L CA 0.687 55.511 54.840 -0.027 0.000 0.749 159 L CB -0.334 41.704 42.059 -0.034 0.000 0.901 159 L HN 0.127 nan 8.230 nan 0.000 0.433 160 V N -0.415 119.485 119.914 -0.023 0.000 2.307 160 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 160 V C 2.148 178.233 176.094 -0.015 0.000 1.045 160 V CA 1.800 64.088 62.300 -0.019 0.000 1.024 160 V CB -0.509 31.303 31.823 -0.020 0.000 0.651 160 V HN 0.403 nan 8.190 nan 0.000 0.449 161 D N 0.625 121.016 120.400 -0.016 0.000 2.126 161 D HA -0.198 4.442 4.640 -0.000 0.000 0.190 161 D C 2.189 178.482 176.300 -0.011 0.000 1.001 161 D CA 1.988 55.980 54.000 -0.012 0.000 0.841 161 D CB -0.346 40.447 40.800 -0.012 0.000 0.949 161 D HN 0.451 nan 8.370 nan 0.000 0.446 162 A N 0.302 123.115 122.820 -0.012 0.000 1.929 162 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 162 A C 2.344 179.922 177.584 -0.010 0.000 1.176 162 A CA 1.866 53.897 52.037 -0.011 0.000 0.628 162 A CB -0.831 18.161 19.000 -0.013 0.000 0.816 162 A HN 0.307 nan 8.150 nan 0.000 0.444 163 G N -1.097 107.696 108.800 -0.012 0.000 2.422 163 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.218 163 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.218 163 G C 1.397 176.293 174.900 -0.007 0.000 1.140 163 G CA 1.048 46.142 45.100 -0.010 0.000 0.775 163 G HN 0.328 nan 8.290 nan 0.000 0.545 164 M N 0.495 120.091 119.600 -0.007 0.000 2.394 164 M HA 0.102 4.582 4.480 -0.000 0.000 0.264 164 M C 2.191 178.489 176.300 -0.003 0.000 1.073 164 M CA 0.758 56.054 55.300 -0.006 0.000 1.111 164 M CB -0.561 32.035 32.600 -0.007 0.000 1.401 164 M HN 0.210 nan 8.290 nan 0.000 0.448 165 K N -0.726 119.672 120.400 -0.003 0.000 2.283 165 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 165 K C 1.642 178.243 176.600 0.002 0.000 1.048 165 K CA 0.792 57.078 56.287 -0.001 0.000 0.948 165 K CB 0.372 32.871 32.500 -0.002 0.000 0.742 165 K HN 0.162 nan 8.250 nan 0.000 0.458 166 V N -0.923 118.993 119.914 0.003 0.000 3.485 166 V HA 0.136 4.256 4.120 -0.000 0.000 0.280 166 V C 0.682 176.784 176.094 0.012 0.000 1.495 166 V CA 0.590 62.894 62.300 0.006 0.000 1.018 166 V CB 1.153 32.977 31.823 0.002 0.000 0.818 166 V HN 0.472 nan 8.190 nan 0.000 0.436 167 G N 1.350 110.156 108.800 0.009 0.000 2.142 167 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.225 167 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.225 167 G C -0.123 174.780 174.900 0.005 0.000 1.015 167 G CA 0.427 45.533 45.100 0.011 0.000 0.716 167 G HN 0.375 nan 8.290 nan 0.000 0.508 168 M N 1.519 121.120 119.600 0.000 0.000 2.080 168 M HA 0.593 5.073 4.480 -0.000 0.000 0.350 168 M C -2.218 174.079 176.300 -0.005 0.000 1.173 168 M CA -2.665 52.633 55.300 -0.004 0.000 1.052 168 M CB 1.114 33.709 32.600 -0.008 0.000 1.577 168 M HN -0.036 nan 8.290 nan 0.000 0.455 169 P HA 0.229 nan 4.420 nan 0.000 0.272 169 P C -1.082 176.216 177.300 -0.003 0.000 1.223 169 P CA -0.228 62.875 63.100 0.006 0.000 0.784 169 P CB 0.543 32.260 31.700 0.028 0.000 0.923 170 T N 2.467 117.018 114.554 -0.004 0.000 2.807 170 T HA 0.555 4.905 4.350 -0.000 0.000 0.279 170 T C -0.310 174.383 174.700 -0.012 0.000 0.993 170 T CA -0.439 61.651 62.100 -0.016 0.000 0.970 170 T CB 0.677 69.532 68.868 -0.023 0.000 0.950 170 T HN 0.354 nan 8.240 nan 0.000 0.441 171 M N 3.456 123.042 119.600 -0.024 0.000 2.149 171 M HA 0.713 5.193 4.480 -0.000 0.000 0.342 171 M C -0.781 175.494 176.300 -0.043 0.000 1.068 171 M CA -0.758 54.529 55.300 -0.022 0.000 0.991 171 M CB 0.691 33.277 32.600 -0.023 0.000 1.596 171 M HN 0.678 nan 8.290 nan 0.000 0.439 172 A N 5.129 127.924 122.820 -0.040 0.000 2.290 172 A HA 0.674 4.994 4.320 -0.000 0.000 0.310 172 A C -0.970 176.576 177.584 -0.063 0.000 1.202 172 A CA -0.619 51.386 52.037 -0.054 0.000 0.837 172 A CB 0.765 19.738 19.000 -0.046 0.000 1.139 172 A HN 0.676 nan 8.150 nan 0.000 0.509 173 V N 2.638 122.501 119.914 -0.085 0.000 2.417 173 V HA 0.394 4.514 4.120 -0.000 0.000 0.291 173 V C 0.641 176.681 176.094 -0.091 0.000 1.024 173 V CA -0.252 61.992 62.300 -0.093 0.000 0.861 173 V CB 1.603 33.368 31.823 -0.098 0.000 0.985 173 V HN 0.984 nan 8.190 nan 0.000 0.436 174 T N 1.532 116.070 114.554 -0.027 0.000 2.987 174 T HA 0.467 4.817 4.350 -0.000 0.000 0.288 174 T C 0.485 175.309 174.700 0.208 0.000 0.981 174 T CA -0.189 61.970 62.100 0.097 0.000 1.031 174 T CB 0.264 69.284 68.868 0.254 0.000 0.976 174 T HN 0.869 nan 8.240 nan 0.000 0.612 175 G N 2.391 111.197 108.800 0.009 0.000 2.400 175 G HA2 0.562 4.522 3.960 -0.000 0.000 0.301 175 G HA3 0.562 4.522 3.960 -0.000 0.000 0.301 175 G C -0.381 174.709 174.900 0.317 0.000 1.154 175 G CA -0.671 44.487 45.100 0.096 0.000 0.852 175 G HN 0.715 nan 8.290 nan 0.000 0.511 182 R N 4.650 125.013 120.500 -0.229 0.000 2.666 182 R HA 0.497 4.837 4.340 -0.000 0.000 0.275 182 R C -0.584 175.698 176.300 -0.031 0.000 1.266 182 R CA -0.589 55.372 56.100 -0.231 0.000 1.401 182 R CB 0.443 30.792 30.300 0.081 0.000 1.145 182 R HN 0.804 nan 8.270 nan 0.000 0.581 183 D N -0.512 119.834 120.400 -0.089 0.000 2.494 183 D HA -0.024 4.616 4.640 -0.000 0.000 0.259 183 D C 0.630 177.019 176.300 0.149 0.000 1.109 183 D CA -0.785 53.248 54.000 0.054 0.000 1.040 183 D CB 0.775 41.586 40.800 0.018 0.000 1.175 183 D HN 0.057 nan 8.370 nan 0.000 0.584 184 Q N 0.258 120.148 119.800 0.150 0.000 2.084 184 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 184 Q C 2.008 178.078 176.000 0.117 0.000 0.978 184 Q CA 1.771 57.673 55.803 0.165 0.000 0.844 184 Q CB -0.091 28.705 28.738 0.097 0.000 0.898 184 Q HN 0.696 nan 8.270 nan 0.000 0.426 185 R N -1.020 119.522 120.500 0.070 0.000 2.096 185 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 185 R C 2.240 178.558 176.300 0.029 0.000 1.127 185 R CA 1.507 57.631 56.100 0.040 0.000 0.968 185 R CB -1.138 29.179 30.300 0.029 0.000 0.861 185 R HN 0.303 nan 8.270 nan 0.000 0.440 186 Y N 1.318 121.556 120.300 -0.105 0.000 2.109 186 Y HA -0.159 4.391 4.550 -0.000 0.000 0.285 186 Y C 1.800 177.611 175.900 -0.148 0.000 1.131 186 Y CA 1.579 59.565 58.100 -0.190 0.000 1.121 186 Y CB -0.373 37.864 38.460 -0.371 0.000 0.987 186 Y HN -0.086 nan 8.280 nan 0.000 0.495 187 F N 0.090 120.082 119.950 0.071 0.000 2.216 187 F HA -0.200 4.327 4.527 -0.000 0.000 0.300 187 F C 2.699 178.436 175.800 -0.106 0.000 1.085 187 F CA 1.545 59.532 58.000 -0.021 0.000 1.326 187 F CB -1.251 37.841 39.000 0.152 0.000 1.027 187 F HN 0.006 nan 8.300 nan 0.000 0.497 188 S N 0.371 116.118 115.700 0.079 0.000 2.359 188 S HA -0.216 4.254 4.470 -0.000 0.000 0.223 188 S C 2.074 176.635 174.600 -0.064 0.000 1.039 188 S CA 1.423 59.619 58.200 -0.006 0.000 1.042 188 S CB -0.725 62.468 63.200 -0.011 0.000 0.915 188 S HN 0.303 nan 8.310 nan 0.000 0.439 189 L N 1.806 122.955 121.223 -0.124 0.000 1.989 189 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 189 L C 2.365 179.129 176.870 -0.176 0.000 1.071 189 L CA 2.211 56.957 54.840 -0.156 0.000 0.749 189 L CB -1.173 40.766 42.059 -0.201 0.000 0.890 189 L HN 0.248 nan 8.230 nan 0.000 0.431 190 A N -1.114 121.535 122.820 -0.286 0.000 1.858 190 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 190 A C 2.375 179.914 177.584 -0.074 0.000 1.190 190 A CA 2.839 54.758 52.037 -0.196 0.000 0.617 190 A CB -1.510 17.352 19.000 -0.230 0.000 0.827 190 A HN 0.657 nan 8.150 nan 0.000 0.443 191 T N -2.091 112.443 114.554 -0.033 0.000 2.746 191 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 191 T C 1.972 176.645 174.700 -0.044 0.000 1.039 191 T CA 1.623 63.707 62.100 -0.026 0.000 1.142 191 T CB -0.292 68.562 68.868 -0.022 0.000 0.866 191 T HN 0.374 nan 8.240 nan 0.000 0.444 192 R N 1.299 121.768 120.500 -0.052 0.000 2.092 192 R HA 0.211 4.551 4.340 -0.000 0.000 0.231 192 R C 2.337 178.611 176.300 -0.045 0.000 1.119 192 R CA 1.169 57.239 56.100 -0.050 0.000 0.970 192 R CB -0.995 29.275 30.300 -0.050 0.000 0.864 192 R HN 0.586 nan 8.270 nan 0.000 0.440 193 I N 0.217 120.758 120.570 -0.048 0.000 2.179 193 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 193 I C 2.282 178.378 176.117 -0.035 0.000 1.088 193 I CA 1.362 62.638 61.300 -0.040 0.000 1.357 193 I CB -0.548 37.428 38.000 -0.041 0.000 1.051 193 I HN 0.308 nan 8.210 nan 0.000 0.409 194 A N 0.887 123.684 122.820 -0.038 0.000 1.883 194 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 194 A C 2.548 180.112 177.584 -0.033 0.000 1.186 194 A CA 2.106 54.121 52.037 -0.035 0.000 0.624 194 A CB -0.911 18.067 19.000 -0.037 0.000 0.822 194 A HN 0.455 nan 8.150 nan 0.000 0.444 195 A N -0.559 122.240 122.820 -0.036 0.000 1.902 195 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 195 A C 1.966 179.532 177.584 -0.031 0.000 1.181 195 A CA 2.114 54.130 52.037 -0.035 0.000 0.623 195 A CB -0.546 18.430 19.000 -0.041 0.000 0.818 195 A HN 0.577 nan 8.150 nan 0.000 0.443 196 E N -0.789 119.393 120.200 -0.031 0.000 2.118 196 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 196 E C 1.982 178.568 176.600 -0.023 0.000 0.992 196 E CA 1.511 57.895 56.400 -0.027 0.000 0.804 196 E CB -0.177 29.507 29.700 -0.026 0.000 0.741 196 E HN 0.465 nan 8.360 nan 0.000 0.458 197 M N -1.717 117.869 119.600 -0.025 0.000 2.296 197 M HA 0.086 4.566 4.480 -0.000 0.000 0.265 197 M C 1.591 177.878 176.300 -0.022 0.000 1.064 197 M CA 1.607 56.893 55.300 -0.023 0.000 1.109 197 M CB -0.012 32.572 32.600 -0.027 0.000 1.396 197 M HN 0.391 nan 8.290 nan 0.000 0.430 198 G N -1.147 107.639 108.800 -0.023 0.000 2.613 198 G HA2 0.025 3.985 3.960 -0.000 0.000 0.199 198 G HA3 0.025 3.985 3.960 -0.000 0.000 0.199 198 G C 0.254 175.142 174.900 -0.020 0.000 0.991 198 G CA -0.123 44.964 45.100 -0.021 0.000 0.756 198 G HN 0.697 nan 8.290 nan 0.000 0.515 199 A N 0.214 123.020 122.820 -0.023 0.000 2.540 199 A HA 0.543 4.863 4.320 -0.000 0.000 0.239 199 A C 1.179 178.753 177.584 -0.015 0.000 1.061 199 A CA 1.194 53.219 52.037 -0.020 0.000 0.758 199 A CB 0.391 19.377 19.000 -0.025 0.000 0.991 199 A HN 0.348 nan 8.150 nan 0.000 0.502 200 Q N 0.766 120.563 119.800 -0.004 0.000 2.376 200 Q HA 0.313 4.653 4.340 -0.000 0.000 0.206 200 Q C -0.272 175.737 176.000 0.014 0.000 0.921 200 Q CA 0.890 56.695 55.803 0.002 0.000 0.911 200 Q CB 0.254 29.003 28.738 0.018 0.000 1.032 200 Q HN 0.778 nan 8.270 nan 0.000 0.510 201 I N 0.652 121.242 120.570 0.033 0.000 2.545 201 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 201 I C -0.880 175.250 176.117 0.021 0.000 1.040 201 I CA -1.002 60.335 61.300 0.062 0.000 1.068 201 I CB 2.031 40.118 38.000 0.145 0.000 1.251 201 I HN -0.110 nan 8.210 nan 0.000 0.424 202 I N 4.957 125.533 120.570 0.011 0.000 2.433 202 I HA 0.393 4.563 4.170 -0.000 0.000 0.292 202 I C -0.276 175.832 176.117 -0.014 0.000 1.001 202 I CA -0.652 60.639 61.300 -0.015 0.000 1.119 202 I CB 1.781 39.762 38.000 -0.032 0.000 1.289 202 I HN 0.604 nan 8.210 nan 0.000 0.438 203 K N 4.256 124.629 120.400 -0.045 0.000 2.358 203 K HA 0.621 4.941 4.320 -0.000 0.000 0.260 203 K C -0.798 175.714 176.600 -0.147 0.000 0.956 203 K CA -0.153 56.086 56.287 -0.080 0.000 0.834 203 K CB 2.055 34.499 32.500 -0.092 0.000 1.102 203 K HN 0.783 nan 8.250 nan 0.000 0.431 204 T N 1.944 116.385 114.554 -0.188 0.000 2.626 204 T HA 0.450 4.800 4.350 -0.000 0.000 0.279 204 T C -1.483 172.938 174.700 -0.466 0.000 0.983 204 T CA -0.479 61.438 62.100 -0.305 0.000 1.059 204 T CB 0.376 69.120 68.868 -0.208 0.000 1.396 204 T HN 0.405 nan 8.240 nan 0.000 0.519 205 Y N 0.204 120.236 120.300 -0.446 0.000 2.419 205 Y HA 0.571 5.121 4.550 -0.000 0.000 0.328 205 Y C -0.286 175.511 175.900 -0.173 0.000 1.162 205 Y CA -0.704 57.222 58.100 -0.290 0.000 1.174 205 Y CB 0.852 39.128 38.460 -0.305 0.000 1.228 205 Y HN 0.614 nan 8.280 nan 0.000 0.473 206 Y N 1.204 121.477 120.300 -0.046 0.000 2.336 206 Y HA 0.512 5.062 4.550 -0.000 0.000 0.331 206 Y C -0.821 175.063 175.900 -0.027 0.000 1.211 206 Y CA -0.552 57.392 58.100 -0.259 0.000 1.346 206 Y CB 0.601 38.820 38.460 -0.402 0.000 1.271 206 Y HN 0.339 nan 8.280 nan 0.000 0.538 207 V N 6.244 125.634 119.914 -0.874 0.000 2.735 207 V HA 0.173 4.293 4.120 -0.000 0.000 0.310 207 V C 0.623 176.302 176.094 -0.692 0.000 1.061 207 V CA -0.818 61.218 62.300 -0.441 0.000 0.913 207 V CB 1.911 33.746 31.823 0.021 0.000 1.005 207 V HN 0.877 nan 8.190 nan 0.000 0.428 208 E N 2.570 122.617 120.200 -0.254 0.000 2.070 208 E HA -0.182 4.167 4.350 -0.000 0.000 0.197 208 E C 0.457 177.020 176.600 -0.061 0.000 1.004 208 E CA 1.464 57.809 56.400 -0.092 0.000 0.805 208 E CB 0.016 29.719 29.700 0.005 0.000 0.744 208 E HN 0.760 nan 8.360 nan 0.000 0.451 209 K N -2.467 117.910 120.400 -0.039 0.000 2.468 209 K HA 0.555 4.875 4.320 -0.000 0.000 0.252 209 K C 0.423 177.044 176.600 0.035 0.000 0.932 209 K CA -0.230 56.066 56.287 0.015 0.000 0.794 209 K CB 2.317 34.837 32.500 0.032 0.000 1.241 209 K HN 0.032 nan 8.250 nan 0.000 0.428 210 G N 1.753 110.590 108.800 0.062 0.000 2.179 210 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 210 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 210 G C 0.346 175.296 174.900 0.082 0.000 0.990 210 G CA 0.127 45.265 45.100 0.064 0.000 0.646 210 G HN 0.631 nan 8.290 nan 0.000 0.517 211 F N 1.706 121.620 119.950 -0.060 0.000 2.154 211 F HA -0.026 4.501 4.527 -0.000 0.000 0.301 211 F C 2.383 178.186 175.800 0.004 0.000 1.087 211 F CA 2.639 60.608 58.000 -0.052 0.000 1.274 211 F CB -0.074 38.864 39.000 -0.102 0.000 1.009 211 F HN 0.414 nan 8.300 nan 0.000 0.485 212 E N -0.285 119.955 120.200 0.067 0.000 2.130 212 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 212 E C 2.214 178.743 176.600 -0.118 0.000 0.998 212 E CA 1.604 57.987 56.400 -0.027 0.000 0.806 212 E CB -0.184 29.541 29.700 0.042 0.000 0.738 212 E HN 0.484 nan 8.360 nan 0.000 0.459 213 R N 0.175 120.621 120.500 -0.090 0.000 2.115 213 R HA -0.021 4.318 4.340 -0.000 0.000 0.226 213 R C 2.356 178.577 176.300 -0.132 0.000 1.100 213 R CA 0.749 56.800 56.100 -0.083 0.000 0.980 213 R CB -0.147 30.131 30.300 -0.036 0.000 0.875 213 R HN 0.190 nan 8.270 nan 0.000 0.445 214 I N 0.090 120.535 120.570 -0.208 0.000 2.142 214 I HA -0.278 3.891 4.170 -0.000 0.000 0.240 214 I C 2.133 178.070 176.117 -0.300 0.000 1.078 214 I CA 1.276 62.424 61.300 -0.253 0.000 1.343 214 I CB -0.399 37.395 38.000 -0.344 0.000 1.046 214 I HN -0.034 nan 8.210 nan 0.000 0.405 215 V N 1.252 120.904 119.914 -0.436 0.000 2.287 215 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 215 V C 2.749 178.734 176.094 -0.182 0.000 1.053 215 V CA 2.143 64.257 62.300 -0.310 0.000 1.027 215 V CB -1.094 30.548 31.823 -0.302 0.000 0.646 215 V HN 0.521 nan 8.190 nan 0.000 0.447 216 A N 0.323 123.052 122.820 -0.152 0.000 1.972 216 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 216 A C 2.238 179.769 177.584 -0.087 0.000 1.169 216 A CA 1.791 53.768 52.037 -0.100 0.000 0.635 216 A CB -0.899 18.055 19.000 -0.076 0.000 0.810 216 A HN 0.581 nan 8.150 nan 0.000 0.446 217 G N -2.150 106.594 108.800 -0.094 0.000 2.985 217 G HA2 0.201 4.161 3.960 -0.000 0.000 0.209 217 G HA3 0.201 4.161 3.960 -0.000 0.000 0.209 217 G C 0.361 175.216 174.900 -0.074 0.000 1.165 217 G CA 0.706 45.762 45.100 -0.073 0.000 0.776 217 G HN 0.516 nan 8.290 nan 0.000 0.541 218 C N 1.408 120.654 119.300 -0.090 0.000 2.298 218 C HA 0.626 5.086 4.460 -0.000 0.000 0.323 218 C C -1.323 173.618 174.990 -0.081 0.000 1.284 218 C CA -2.082 56.886 59.018 -0.085 0.000 1.577 218 C CB 1.699 29.379 27.740 -0.100 0.000 2.249 218 C HN 0.171 nan 8.230 nan 0.000 0.497 219 P HA 0.021 nan 4.420 nan 0.000 0.233 219 P C 0.171 177.426 177.300 -0.075 0.000 1.167 219 P CA 0.961 64.023 63.100 -0.064 0.000 0.770 219 P CB -0.198 31.472 31.700 -0.050 0.000 0.837 220 V N -6.187 113.678 119.914 -0.082 0.000 3.126 220 V HA 0.706 4.826 4.120 -0.000 0.000 0.314 220 V C -3.013 173.007 176.094 -0.123 0.000 1.138 220 V CA -3.432 58.810 62.300 -0.098 0.000 1.034 220 V CB 1.103 32.883 31.823 -0.072 0.000 1.075 220 V HN -0.368 nan 8.190 nan 0.000 0.442 221 P HA 0.296 nan 4.420 nan 0.000 0.264 221 P C -0.639 176.610 177.300 -0.086 0.000 1.183 221 P CA 0.530 63.492 63.100 -0.230 0.000 0.763 221 P CB 0.193 31.571 31.700 -0.537 0.000 0.807 222 I N 2.868 123.408 120.570 -0.049 0.000 2.493 222 I HA 0.381 4.551 4.170 -0.000 0.000 0.298 222 I C -0.288 175.877 176.117 0.080 0.000 0.998 222 I CA -0.931 60.373 61.300 0.007 0.000 1.137 222 I CB 2.026 40.007 38.000 -0.032 0.000 1.310 222 I HN -0.011 nan 8.210 nan 0.000 0.445 223 V N 6.309 126.270 119.914 0.078 0.000 2.656 223 V HA 0.461 4.581 4.120 -0.000 0.000 0.307 223 V C -0.257 175.852 176.094 0.025 0.000 1.051 223 V CA -0.663 61.680 62.300 0.073 0.000 0.893 223 V CB 2.371 34.234 31.823 0.067 0.000 0.999 223 V HN 0.548 nan 8.190 nan 0.000 0.426 224 I N 1.994 122.573 120.570 0.014 0.000 2.437 224 I HA 0.917 5.087 4.170 -0.000 0.000 0.298 224 I C 0.337 176.397 176.117 -0.094 0.000 0.984 224 I CA -0.424 60.853 61.300 -0.038 0.000 1.214 224 I CB 1.668 39.652 38.000 -0.027 0.000 1.365 224 I HN 0.626 nan 8.210 nan 0.000 0.469 225 A N 4.103 126.805 122.820 -0.198 0.000 2.371 225 A HA 0.531 4.851 4.320 -0.000 0.000 0.257 225 A C 1.291 178.870 177.584 -0.008 0.000 1.089 225 A CA 0.108 52.052 52.037 -0.155 0.000 0.794 225 A CB 0.580 19.353 19.000 -0.378 0.000 1.029 225 A HN 1.069 nan 8.150 nan 0.000 0.488 226 G N 0.781 109.603 108.800 0.037 0.000 2.408 226 G HA2 0.391 4.351 3.960 -0.000 0.000 0.217 226 G HA3 0.391 4.351 3.960 -0.000 0.000 0.217 226 G C 1.176 176.134 174.900 0.097 0.000 1.150 226 G CA 0.977 46.102 45.100 0.042 0.000 0.776 226 G HN 2.351 nan 8.290 nan 0.000 0.542 227 G N -0.120 108.793 108.800 0.189 0.000 2.782 227 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.228 227 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.228 227 G C 0.115 175.083 174.900 0.113 0.000 1.372 227 G CA 0.031 45.266 45.100 0.225 0.000 0.862 227 G HN 1.055 nan 8.290 nan 0.000 0.547 228 K N -0.114 120.338 120.400 0.086 0.000 2.336 228 K HA 0.502 4.821 4.320 -0.000 0.000 0.262 228 K C 0.524 177.126 176.600 0.004 0.000 0.992 228 K CA 0.062 56.375 56.287 0.042 0.000 0.927 228 K CB 0.514 33.036 32.500 0.036 0.000 0.956 228 K HN 0.576 nan 8.250 nan 0.000 0.495 229 K N 1.768 122.155 120.400 -0.022 0.000 2.489 229 K HA 0.066 4.386 4.320 -0.000 0.000 0.278 229 K C -0.962 175.621 176.600 -0.028 0.000 1.000 229 K CA 0.454 56.715 56.287 -0.044 0.000 1.012 229 K CB 0.050 32.523 32.500 -0.044 0.000 0.903 229 K HN 0.603 nan 8.250 nan 0.000 0.485 230 L N 5.465 126.664 121.223 -0.039 0.000 2.327 230 L HA 0.539 4.879 4.340 -0.000 0.000 0.258 230 L C -2.175 174.668 176.870 -0.045 0.000 1.024 230 L CA -2.842 51.976 54.840 -0.036 0.000 0.825 230 L CB 2.044 44.079 42.059 -0.040 0.000 1.386 230 L HN 0.564 nan 8.230 nan 0.000 0.417 231 P HA 0.021 nan 4.420 nan 0.000 0.265 231 P C -0.108 177.140 177.300 -0.088 0.000 1.193 231 P CA 0.093 63.165 63.100 -0.047 0.000 0.765 231 P CB 0.649 32.316 31.700 -0.055 0.000 0.823 232 E N 2.076 122.223 120.200 -0.087 0.000 2.114 232 E HA -0.241 4.109 4.350 -0.000 0.000 0.199 232 E C 1.913 178.400 176.600 -0.189 0.000 1.008 232 E CA 1.418 57.707 56.400 -0.185 0.000 0.810 232 E CB -0.303 29.155 29.700 -0.404 0.000 0.739 232 E HN 0.362 nan 8.360 nan 0.000 0.456 233 R N 0.463 120.799 120.500 -0.273 0.000 2.092 233 R HA -0.130 4.210 4.340 -0.000 0.000 0.231 233 R C 1.876 178.019 176.300 -0.262 0.000 1.119 233 R CA 1.400 57.217 56.100 -0.471 0.000 0.970 233 R CB -0.001 29.759 30.300 -0.899 0.000 0.864 233 R HN 0.298 nan 8.270 nan 0.000 0.440 234 E N -0.316 119.768 120.200 -0.193 0.000 2.107 234 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 234 E C 1.943 178.479 176.600 -0.107 0.000 0.982 234 E CA 0.881 57.202 56.400 -0.131 0.000 0.809 234 E CB -0.045 29.598 29.700 -0.095 0.000 0.756 234 E HN 0.351 nan 8.360 nan 0.000 0.459 235 A N 1.517 124.274 122.820 -0.106 0.000 1.883 235 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 235 A C 2.212 179.741 177.584 -0.092 0.000 1.186 235 A CA 1.201 53.182 52.037 -0.094 0.000 0.624 235 A CB -0.720 18.222 19.000 -0.097 0.000 0.822 235 A HN 0.134 nan 8.150 nan 0.000 0.444 236 L N -0.954 120.216 121.223 -0.088 0.000 2.083 236 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 236 L C 2.706 179.562 176.870 -0.024 0.000 1.083 236 L CA 1.246 56.059 54.840 -0.044 0.000 0.752 236 L CB -0.587 41.460 42.059 -0.019 0.000 0.899 236 L HN 0.356 nan 8.230 nan 0.000 0.433 237 E N 0.086 120.248 120.200 -0.065 0.000 2.085 237 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 237 E C 2.126 178.688 176.600 -0.062 0.000 0.994 237 E CA 1.528 57.898 56.400 -0.050 0.000 0.801 237 E CB -0.198 29.447 29.700 -0.091 0.000 0.743 237 E HN 0.444 nan 8.360 nan 0.000 0.453 238 M N -0.028 119.483 119.600 -0.148 0.000 2.080 238 M HA -0.217 4.263 4.480 -0.000 0.000 0.260 238 M C 2.439 178.502 176.300 -0.395 0.000 1.068 238 M CA 1.584 56.683 55.300 -0.336 0.000 1.109 238 M CB -0.234 32.224 32.600 -0.238 0.000 1.342 238 M HN 0.186 nan 8.290 nan 0.000 0.405 239 C N -0.439 118.740 119.300 -0.201 0.000 2.393 239 C HA -0.234 4.226 4.460 -0.000 0.000 0.276 239 C C 2.285 177.199 174.990 -0.126 0.000 1.215 239 C CA 1.155 60.077 59.018 -0.161 0.000 1.743 239 C CB -1.681 26.015 27.740 -0.073 0.000 2.044 239 C HN 0.893 nan 8.230 nan 0.000 0.464 240 W N 1.145 122.331 121.300 -0.190 0.000 2.338 240 W HA -0.190 4.470 4.660 -0.000 0.000 0.304 240 W C 2.551 178.977 176.519 -0.155 0.000 1.212 240 W CA 1.606 58.869 57.345 -0.137 0.000 1.264 240 W CB -0.297 29.106 29.460 -0.095 0.000 1.142 240 W HN 0.308 nan 8.180 nan 0.000 0.512 241 Q N 0.331 120.195 119.800 0.106 0.000 2.030 241 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 241 Q C 2.401 178.233 176.000 -0.279 0.000 0.986 241 Q CA 2.095 57.865 55.803 -0.055 0.000 0.843 241 Q CB -1.559 27.086 28.738 -0.154 0.000 0.904 241 Q HN 0.436 nan 8.270 nan 0.000 0.420 242 A N 1.424 123.934 122.820 -0.516 0.000 1.859 242 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 242 A C 2.123 179.632 177.584 -0.125 0.000 1.198 242 A CA 1.658 53.459 52.037 -0.394 0.000 0.629 242 A CB -0.695 18.020 19.000 -0.475 0.000 0.830 242 A HN 0.292 nan 8.150 nan 0.000 0.446 243 I N 0.249 120.678 120.570 -0.235 0.000 2.127 243 I HA -0.228 3.941 4.170 -0.000 0.000 0.241 243 I C 2.215 178.155 176.117 -0.295 0.000 1.075 243 I CA 2.251 63.411 61.300 -0.233 0.000 1.334 243 I CB -1.605 36.221 38.000 -0.291 0.000 1.040 243 I HN 0.448 nan 8.210 nan 0.000 0.405 244 D N 0.687 120.760 120.400 -0.545 0.000 2.182 244 D HA -0.229 4.411 4.640 -0.000 0.000 0.201 244 D C 1.922 178.082 176.300 -0.233 0.000 0.986 244 D CA 1.282 54.930 54.000 -0.586 0.000 0.847 244 D CB 0.052 40.154 40.800 -1.162 0.000 0.942 244 D HN 0.426 nan 8.370 nan 0.000 0.467 245 Q N -1.534 118.224 119.800 -0.071 0.000 2.320 245 Q HA 0.312 4.652 4.340 -0.000 0.000 0.201 245 Q C 0.958 177.020 176.000 0.105 0.000 0.910 245 Q CA 0.416 56.277 55.803 0.097 0.000 0.946 245 Q CB 1.050 29.977 28.738 0.315 0.000 1.062 245 Q HN 0.353 nan 8.270 nan 0.000 0.503 246 G N 0.153 108.980 108.800 0.046 0.000 2.205 246 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.180 246 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.180 246 G C 0.202 175.116 174.900 0.024 0.000 1.004 246 G CA -0.311 44.790 45.100 0.002 0.000 0.670 246 G HN 0.452 nan 8.290 nan 0.000 0.496 247 A N 0.402 123.300 122.820 0.131 0.000 2.483 247 A HA 0.647 4.967 4.320 -0.000 0.000 0.238 247 A C 1.379 178.978 177.584 0.025 0.000 1.070 247 A CA 1.151 53.268 52.037 0.134 0.000 0.770 247 A CB 0.430 19.557 19.000 0.213 0.000 1.008 247 A HN 0.969 nan 8.150 nan 0.000 0.497 248 S N 0.381 116.102 115.700 0.034 0.000 2.634 248 S HA 0.477 4.947 4.470 -0.000 0.000 0.221 248 S C 0.690 175.371 174.600 0.134 0.000 0.952 248 S CA 0.484 58.710 58.200 0.043 0.000 0.930 248 S CB -0.457 62.725 63.200 -0.031 0.000 0.780 248 S HN 1.798 nan 8.310 nan 0.000 0.498 249 G N 0.654 109.489 108.800 0.059 0.000 2.368 249 G HA2 0.295 4.255 3.960 -0.000 0.000 0.302 249 G HA3 0.295 4.255 3.960 -0.000 0.000 0.302 249 G C -1.349 173.545 174.900 -0.009 0.000 1.329 249 G CA -0.332 44.767 45.100 -0.001 0.000 0.935 249 G HN 0.695 nan 8.290 nan 0.000 0.590 250 V N -2.537 117.354 119.914 -0.039 0.000 2.864 250 V HA 0.898 5.018 4.120 -0.000 0.000 0.314 250 V C -1.017 175.065 176.094 -0.020 0.000 1.073 250 V CA -0.633 61.647 62.300 -0.033 0.000 0.956 250 V CB 2.299 34.094 31.823 -0.047 0.000 1.023 250 V HN 0.783 nan 8.190 nan 0.000 0.435 251 D N 3.734 124.124 120.400 -0.016 0.000 2.634 251 D HA 0.353 4.993 4.640 -0.000 0.000 0.318 251 D C 0.082 176.405 176.300 0.039 0.000 1.226 251 D CA -0.366 53.636 54.000 0.004 0.000 0.899 251 D CB 0.276 41.062 40.800 -0.023 0.000 1.025 251 D HN 0.570 nan 8.370 nan 0.000 0.501 252 M N 0.767 120.398 119.600 0.051 0.000 2.239 252 M HA 0.279 4.759 4.480 -0.000 0.000 0.348 252 M C 1.201 177.579 176.300 0.130 0.000 1.239 252 M CA 0.309 55.642 55.300 0.056 0.000 1.114 252 M CB 1.341 33.960 32.600 0.033 0.000 1.641 252 M HN 0.361 nan 8.290 nan 0.000 0.453 253 G N 3.012 111.863 108.800 0.085 0.000 2.449 253 G HA2 0.131 4.091 3.960 -0.000 0.000 0.192 253 G HA3 0.131 4.091 3.960 -0.000 0.000 0.192 253 G C 1.253 175.641 174.900 -0.854 0.000 1.776 253 G CA -0.245 44.918 45.100 0.105 0.000 0.699 253 G HN 0.645 nan 8.290 nan 0.000 0.745 254 R N 0.884 120.878 120.500 -0.843 0.000 2.096 254 R HA 0.001 4.341 4.340 -0.000 0.000 0.235 254 R C 1.916 177.846 176.300 -0.616 0.000 1.127 254 R CA 1.251 56.724 56.100 -1.045 0.000 0.968 254 R CB -0.280 29.779 30.300 -0.401 0.000 0.861 254 R HN 0.217 nan 8.270 nan 0.000 0.440 255 N N 0.468 118.969 118.700 -0.332 0.000 2.609 255 N HA -0.061 4.679 4.740 -0.000 0.000 0.190 255 N C 1.367 176.775 175.510 -0.170 0.000 1.157 255 N CA 0.970 53.904 53.050 -0.193 0.000 0.918 255 N CB 0.236 38.653 38.487 -0.116 0.000 0.978 255 N HN 0.349 nan 8.380 nan 0.000 0.448 256 I N -0.789 119.640 120.570 -0.236 0.000 3.345 256 I HA -0.043 4.127 4.170 -0.000 0.000 0.258 256 I C 1.448 177.534 176.117 -0.051 0.000 1.134 256 I CA 0.131 61.376 61.300 -0.092 0.000 1.457 256 I CB -0.196 37.803 38.000 -0.003 0.000 1.425 256 I HN -0.096 nan 8.210 nan 0.000 0.461 257 F N 1.010 120.972 119.950 0.020 0.000 2.604 257 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 257 F C 1.846 177.631 175.800 -0.025 0.000 1.131 257 F CA 0.549 58.542 58.000 -0.012 0.000 1.457 257 F CB -1.058 37.931 39.000 -0.020 0.000 1.095 257 F HN 0.038 nan 8.300 nan 0.000 0.574 258 Q N 0.477 120.252 119.800 -0.042 0.000 2.280 258 Q HA 0.157 4.496 4.340 -0.000 0.000 0.201 258 Q C 0.611 176.609 176.000 -0.003 0.000 0.890 258 Q CA -0.174 55.641 55.803 0.019 0.000 0.947 258 Q CB 0.332 29.039 28.738 -0.051 0.000 1.081 258 Q HN 0.395 nan 8.270 nan 0.000 0.502 259 S N -0.063 115.638 115.700 0.002 0.000 2.632 259 S HA 0.063 4.533 4.470 -0.000 0.000 0.271 259 S C 0.502 175.112 174.600 0.016 0.000 1.260 259 S CA -0.633 57.587 58.200 0.033 0.000 1.010 259 S CB 0.904 64.146 63.200 0.070 0.000 0.965 259 S HN 0.107 nan 8.310 nan 0.000 0.534 260 D N 0.789 121.186 120.400 -0.006 0.000 2.347 260 D HA 0.042 4.682 4.640 -0.000 0.000 0.215 260 D C -0.027 175.969 176.300 -0.507 0.000 0.976 260 D CA 0.945 54.806 54.000 -0.232 0.000 0.884 260 D CB -0.051 40.585 40.800 -0.274 0.000 0.915 260 D HN 0.580 nan 8.370 nan 0.000 0.526 261 H N -0.817 118.314 119.070 0.102 0.000 2.429 261 H HA 0.182 4.738 4.556 -0.000 0.000 0.231 261 H C -1.829 173.563 175.328 0.106 0.000 1.416 261 H CA -1.280 54.810 56.048 0.071 0.000 1.443 261 H CB 1.620 31.384 29.762 0.003 0.000 1.591 261 H HN -0.049 nan 8.280 nan 0.000 0.507 262 P HA -0.183 nan 4.420 nan 0.000 0.214 262 P C 1.869 179.205 177.300 0.060 0.000 1.163 262 P CA 0.799 63.950 63.100 0.086 0.000 0.889 262 P CB 0.501 32.231 31.700 0.050 0.000 0.790 263 V N 0.192 120.102 119.914 -0.006 0.000 2.287 263 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 263 V C 2.517 178.552 176.094 -0.098 0.000 1.053 263 V CA 2.334 64.541 62.300 -0.155 0.000 1.027 263 V CB -1.834 29.826 31.823 -0.271 0.000 0.646 263 V HN 0.110 nan 8.190 nan 0.000 0.447 264 A N -0.375 122.448 122.820 0.005 0.000 1.883 264 A HA -0.325 3.995 4.320 -0.000 0.000 0.217 264 A C 2.194 179.905 177.584 0.210 0.000 1.186 264 A CA 2.657 54.731 52.037 0.062 0.000 0.624 264 A CB -0.634 18.350 19.000 -0.026 0.000 0.822 264 A HN 0.480 nan 8.150 nan 0.000 0.444 265 M N -0.336 119.437 119.600 0.289 0.000 2.108 265 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 265 M C 2.099 178.452 176.300 0.088 0.000 1.066 265 M CA 1.903 57.303 55.300 0.166 0.000 1.107 265 M CB -0.646 32.005 32.600 0.086 0.000 1.356 265 M HN 0.457 nan 8.290 nan 0.000 0.406 266 M N -0.615 119.029 119.600 0.074 0.000 2.108 266 M HA -0.263 4.217 4.480 -0.000 0.000 0.261 266 M C 2.054 178.407 176.300 0.089 0.000 1.066 266 M CA 1.826 57.172 55.300 0.076 0.000 1.107 266 M CB -0.617 32.032 32.600 0.081 0.000 1.356 266 M HN 0.230 nan 8.290 nan 0.000 0.406 267 K N 0.360 120.803 120.400 0.071 0.000 2.097 267 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 267 K C 2.136 178.804 176.600 0.113 0.000 1.049 267 K CA 1.427 57.769 56.287 0.092 0.000 0.933 267 K CB -0.301 32.232 32.500 0.055 0.000 0.717 267 K HN 0.301 nan 8.250 nan 0.000 0.442 268 A N 1.193 124.079 122.820 0.110 0.000 1.845 268 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 268 A C 2.408 180.049 177.584 0.096 0.000 1.195 268 A CA 1.632 53.735 52.037 0.111 0.000 0.616 268 A CB -0.868 18.198 19.000 0.111 0.000 0.832 268 A HN 0.066 nan 8.150 nan 0.000 0.443 269 V N 0.461 120.418 119.914 0.071 0.000 2.324 269 V HA -0.334 3.786 4.120 -0.000 0.000 0.250 269 V C 2.736 178.865 176.094 0.059 0.000 1.060 269 V CA 2.211 64.540 62.300 0.048 0.000 1.042 269 V CB -0.932 30.910 31.823 0.032 0.000 0.650 269 V HN 0.581 nan 8.190 nan 0.000 0.450 270 Q N -0.191 119.673 119.800 0.107 0.000 2.050 270 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 270 Q C 2.525 178.613 176.000 0.146 0.000 0.980 270 Q CA 1.929 57.826 55.803 0.157 0.000 0.840 270 Q CB -0.573 28.289 28.738 0.207 0.000 0.898 270 Q HN 0.667 nan 8.270 nan 0.000 0.424 271 A N 0.642 123.580 122.820 0.196 0.000 1.908 271 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 271 A C 2.440 180.129 177.584 0.176 0.000 1.181 271 A CA 1.710 53.907 52.037 0.267 0.000 0.627 271 A CB -0.735 18.389 19.000 0.208 0.000 0.818 271 A HN 0.213 nan 8.150 nan 0.000 0.445 272 V N -0.724 119.260 119.914 0.117 0.000 2.358 272 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 272 V C 2.545 178.635 176.094 -0.007 0.000 1.047 272 V CA 1.913 64.275 62.300 0.104 0.000 1.035 272 V CB -0.586 31.305 31.823 0.113 0.000 0.658 272 V HN 0.373 nan 8.190 nan 0.000 0.452 273 V N -0.669 119.190 119.914 -0.091 0.000 2.346 273 V HA -0.170 3.949 4.120 -0.000 0.000 0.244 273 V C 2.316 178.192 176.094 -0.364 0.000 1.037 273 V CA 1.813 63.962 62.300 -0.253 0.000 1.029 273 V CB -0.723 30.896 31.823 -0.340 0.000 0.663 273 V HN 0.597 nan 8.190 nan 0.000 0.454 274 H N -1.139 117.787 119.070 -0.241 0.000 2.497 274 H HA 0.121 4.677 4.556 -0.000 0.000 0.282 274 H C 1.203 176.291 175.328 -0.400 0.000 1.003 274 H CA 1.080 56.882 56.048 -0.410 0.000 1.307 274 H CB 0.275 29.647 29.762 -0.651 0.000 1.437 274 H HN 0.515 nan 8.280 nan 0.000 0.544 275 H N 0.216 119.364 119.070 0.129 0.000 2.512 275 H HA 0.130 4.686 4.556 -0.000 0.000 0.276 275 H C 0.255 175.631 175.328 0.080 0.000 1.126 275 H CA -0.400 55.706 56.048 0.098 0.000 1.060 275 H CB 0.285 30.105 29.762 0.097 0.000 1.646 275 H HN 0.135 nan 8.280 nan 0.000 0.571 276 N N 1.617 120.392 118.700 0.123 0.000 2.678 276 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 276 N C 0.149 175.781 175.510 0.203 0.000 1.119 276 N CA 0.772 53.894 53.050 0.120 0.000 0.718 276 N CB -0.553 37.992 38.487 0.098 0.000 1.060 276 N HN 0.498 nan 8.380 nan 0.000 0.552 277 E N 0.246 120.575 120.200 0.215 0.000 2.438 277 E HA 0.033 4.383 4.350 -0.000 0.000 0.261 277 E C 0.990 177.773 176.600 0.305 0.000 1.103 277 E CA 0.455 56.984 56.400 0.214 0.000 0.959 277 E CB 0.434 30.244 29.700 0.182 0.000 0.958 277 E HN 0.437 nan 8.360 nan 0.000 0.447 278 T N -2.095 112.561 114.554 0.170 0.000 2.899 278 T HA 0.466 4.816 4.350 -0.000 0.000 0.284 278 T C 1.213 175.874 174.700 -0.064 0.000 1.004 278 T CA -0.254 61.830 62.100 -0.026 0.000 1.043 278 T CB 1.499 70.285 68.868 -0.136 0.000 1.013 278 T HN 0.379 nan 8.240 nan 0.000 0.518 279 A N 1.420 124.073 122.820 -0.279 0.000 1.908 279 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 279 A C 1.982 179.538 177.584 -0.046 0.000 1.181 279 A CA 1.906 53.865 52.037 -0.130 0.000 0.627 279 A CB -1.033 17.833 19.000 -0.222 0.000 0.818 279 A HN 0.909 nan 8.150 nan 0.000 0.445 280 D N -0.755 119.595 120.400 -0.082 0.000 2.077 280 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 280 D C 2.181 178.522 176.300 0.070 0.000 0.986 280 D CA 0.868 54.871 54.000 0.005 0.000 0.829 280 D CB -0.397 40.379 40.800 -0.040 0.000 0.983 280 D HN 0.116 nan 8.370 nan 0.000 0.453 281 R N 0.845 121.364 120.500 0.031 0.000 2.113 281 R HA -0.103 4.236 4.340 -0.000 0.000 0.244 281 R C 2.152 178.498 176.300 0.076 0.000 1.142 281 R CA 1.339 57.469 56.100 0.049 0.000 0.953 281 R CB -1.036 29.290 30.300 0.043 0.000 0.860 281 R HN 0.199 nan 8.270 nan 0.000 0.438 282 A N -0.211 122.667 122.820 0.096 0.000 1.883 282 A HA -0.223 4.096 4.320 -0.000 0.000 0.217 282 A C 2.116 179.792 177.584 0.154 0.000 1.186 282 A CA 1.454 53.562 52.037 0.118 0.000 0.624 282 A CB -0.873 18.200 19.000 0.122 0.000 0.822 282 A HN 0.436 nan 8.150 nan 0.000 0.444 283 Y N 1.020 121.342 120.300 0.036 0.000 2.256 283 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 283 Y C 2.141 178.112 175.900 0.120 0.000 1.155 283 Y CA 2.104 60.246 58.100 0.070 0.000 1.203 283 Y CB -0.271 38.201 38.460 0.019 0.000 0.980 283 Y HN 0.522 nan 8.280 nan 0.000 0.530 284 E N -0.635 119.586 120.200 0.035 0.000 2.208 284 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 284 E C 2.137 178.697 176.600 -0.067 0.000 0.988 284 E CA 0.576 56.942 56.400 -0.057 0.000 0.828 284 E CB -0.216 29.483 29.700 -0.002 0.000 0.763 284 E HN 0.338 nan 8.360 nan 0.000 0.478 285 L N 0.571 121.791 121.223 -0.005 0.000 2.131 285 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 285 L C 2.079 178.936 176.870 -0.022 0.000 1.092 285 L CA 1.743 56.581 54.840 -0.002 0.000 0.759 285 L CB -0.482 41.606 42.059 0.048 0.000 0.903 285 L HN 0.224 nan 8.230 nan 0.000 0.435 286 Y N 0.246 120.448 120.300 -0.164 0.000 2.286 286 Y HA -0.116 4.434 4.550 -0.000 0.000 0.293 286 Y C 2.347 178.056 175.900 -0.318 0.000 1.124 286 Y CA 1.325 59.297 58.100 -0.213 0.000 1.178 286 Y CB -0.150 38.190 38.460 -0.200 0.000 1.010 286 Y HN 0.099 nan 8.280 nan 0.000 0.536 287 L N 0.009 120.956 121.223 -0.461 0.000 2.291 287 L HA -0.109 4.231 4.340 -0.000 0.000 0.214 287 L C 2.458 179.107 176.870 -0.369 0.000 1.120 287 L CA 1.211 55.746 54.840 -0.508 0.000 0.799 287 L CB -0.647 41.176 42.059 -0.393 0.000 0.925 287 L HN 0.335 nan 8.230 nan 0.000 0.446 288 S N -1.641 113.898 115.700 -0.267 0.000 2.489 288 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 288 S C 0.738 175.210 174.600 -0.213 0.000 0.995 288 S CA 0.072 58.155 58.200 -0.195 0.000 0.934 288 S CB 0.070 63.197 63.200 -0.122 0.000 0.771 288 S HN 0.356 nan 8.310 nan 0.000 0.522 289 E N 0.000 120.029 120.200 -0.285 0.000 2.725 289 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 289 E CA 0.000 56.227 56.400 -0.288 0.000 0.976 289 E CB 0.000 29.584 29.700 -0.193 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440