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 1pu5_1_B DATA FIRST_RESID 1 DATA SEQUENCE HMSSFSWDNc DEGKDPAVIR SLTLEPDPIV VPGNVTLSVV GSTSVPLSSP DATA SEQUENCE LKVDLVLEKE VAGLWIKIPc TDYIGScTFE HFcDVLDMLI PTGEPcPEPL DATA SEQUENCE RTYGLPcHcP FKEGTYSLPK SEFVVPDLEL PSWLTTGNYR IESVLSSSGK DATA SEQUENCE RLGcIKIAAS LKGI 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.342 175.328 0.023 0.000 0.993 1 H CA 0.000 56.057 56.048 0.015 0.000 1.023 1 H CB 0.000 29.772 29.762 0.017 0.000 1.292 2 M N 1.921 121.616 119.600 0.157 0.000 2.235 2 M HA 0.392 4.874 4.480 0.003 0.000 0.351 2 M C -0.881 175.479 176.300 0.101 0.000 1.178 2 M CA 0.086 55.447 55.300 0.101 0.000 1.143 2 M CB 0.624 33.267 32.600 0.072 0.000 1.530 2 M HN 0.471 nan 8.290 nan 0.000 0.461 3 S N 2.329 118.090 115.700 0.102 0.000 2.509 3 S HA 0.686 5.158 4.470 0.003 0.000 0.297 3 S C -1.045 173.625 174.600 0.116 0.000 1.118 3 S CA -0.717 57.553 58.200 0.118 0.000 1.074 3 S CB 1.818 65.099 63.200 0.136 0.000 1.038 3 S HN 0.795 nan 8.310 nan 0.000 0.498 4 S N 1.198 116.965 115.700 0.112 0.000 2.651 4 S HA 0.562 5.034 4.470 0.003 0.000 0.279 4 S C -1.118 173.563 174.600 0.134 0.000 1.148 4 S CA -0.788 57.489 58.200 0.128 0.000 0.837 4 S CB 0.902 64.161 63.200 0.098 0.000 1.138 4 S HN 0.627 nan 8.310 nan 0.000 0.478 5 F N 2.193 122.190 119.950 0.079 0.000 2.484 5 F HA 0.645 5.174 4.527 0.003 0.000 0.360 5 F C 0.372 176.223 175.800 0.085 0.000 1.101 5 F CA 0.694 58.747 58.000 0.088 0.000 1.251 5 F CB 0.502 39.555 39.000 0.088 0.000 1.132 5 F HN 0.499 nan 8.300 nan 0.000 0.570 6 S N 5.645 120.644 115.700 -1.169 0.000 2.636 6 S HA 0.675 5.147 4.470 0.003 0.000 0.266 6 S C -1.907 172.248 174.600 -0.742 0.000 1.147 6 S CA -0.436 57.230 58.200 -0.890 0.000 0.815 6 S CB 0.837 63.794 63.200 -0.404 0.000 1.119 6 S HN 1.001 nan 8.310 nan 0.000 0.470 7 W N 1.645 122.639 121.300 -0.510 0.000 2.989 7 W HA 0.753 5.414 4.660 0.002 0.000 0.344 7 W C -2.170 174.242 176.519 -0.178 0.000 1.233 7 W CA -0.501 56.661 57.345 -0.305 0.000 1.187 7 W CB 0.398 29.737 29.460 -0.202 0.000 1.443 7 W HN 0.751 nan 8.180 nan 0.000 0.573 8 D N 0.392 120.739 120.400 -0.089 0.000 2.653 8 D HA 0.244 4.886 4.640 0.003 0.000 0.258 8 D C -1.227 175.142 176.300 0.115 0.000 1.252 8 D CA -0.440 53.378 54.000 -0.303 0.000 0.777 8 D CB 1.881 42.490 40.800 -0.318 0.000 1.339 8 D HN 0.315 nan 8.370 nan 0.000 0.422 9 N N 0.142 118.891 118.700 0.082 0.000 2.524 9 N HA 0.161 4.902 4.740 0.003 0.000 0.283 9 N C 0.978 176.497 175.510 0.015 0.000 1.142 9 N CA -0.221 52.901 53.050 0.120 0.000 0.984 9 N CB 1.265 39.826 38.487 0.123 0.000 1.155 9 N HN 0.438 nan 8.380 nan 0.000 0.467 10 c N -0.237 118.368 118.600 0.007 0.000 2.446 10 c HA -0.061 4.511 4.570 0.003 0.000 0.279 10 c C 0.251 174.325 174.090 -0.026 0.000 1.366 10 c CA 0.290 56.605 56.329 -0.023 0.000 1.763 10 c CB -1.167 41.328 42.510 -0.025 0.000 1.929 10 c HN 0.786 nan 8.230 nan 0.000 0.509 11 D N -0.971 119.422 120.400 -0.013 0.000 3.250 11 D HA 0.018 4.659 4.640 0.003 0.000 0.252 11 D C 0.805 177.104 176.300 -0.001 0.000 1.342 11 D CA -0.188 53.804 54.000 -0.014 0.000 0.807 11 D CB -0.411 40.380 40.800 -0.014 0.000 1.449 11 D HN 0.144 nan 8.370 nan 0.000 0.610 12 E N 1.556 121.760 120.200 0.006 0.000 2.171 12 E HA -0.206 4.146 4.350 0.003 0.000 0.197 12 E C 1.754 178.364 176.600 0.016 0.000 0.997 12 E CA 1.715 58.129 56.400 0.023 0.000 0.810 12 E CB -0.228 29.494 29.700 0.037 0.000 0.738 12 E HN 0.536 nan 8.360 nan 0.000 0.467 13 G N 1.271 110.074 108.800 0.005 0.000 2.625 13 G HA2 -0.225 3.736 3.960 0.003 0.000 0.214 13 G HA3 -0.225 3.736 3.960 0.003 0.000 0.214 13 G C 1.519 176.422 174.900 0.006 0.000 1.132 13 G CA 1.021 46.124 45.100 0.005 0.000 0.782 13 G HN 0.470 nan 8.290 nan 0.000 0.538 14 K N -0.602 119.802 120.400 0.006 0.000 2.312 14 K HA 0.145 4.467 4.320 0.003 0.000 0.206 14 K C -0.358 176.247 176.600 0.009 0.000 1.121 14 K CA -0.236 56.055 56.287 0.006 0.000 0.923 14 K CB 0.176 32.677 32.500 0.001 0.000 1.162 14 K HN -0.033 nan 8.250 nan 0.000 0.478 15 D N 3.855 124.261 120.400 0.010 0.000 2.424 15 D HA 0.044 4.686 4.640 0.003 0.000 0.244 15 D C -1.574 174.737 176.300 0.018 0.000 1.134 15 D CA -1.585 52.422 54.000 0.012 0.000 0.881 15 D CB 1.299 42.105 40.800 0.009 0.000 1.191 15 D HN 0.110 nan 8.370 nan 0.000 0.445 16 P HA -0.041 nan 4.420 nan 0.000 0.223 16 P C -0.135 177.183 177.300 0.031 0.000 1.151 16 P CA 0.594 63.710 63.100 0.027 0.000 0.787 16 P CB 0.511 32.228 31.700 0.029 0.000 0.788 17 A N 0.777 123.611 122.820 0.023 0.000 2.287 17 A HA 0.588 4.910 4.320 0.003 0.000 0.317 17 A C -0.183 177.409 177.584 0.012 0.000 1.220 17 A CA -0.532 51.516 52.037 0.018 0.000 0.835 17 A CB 1.212 20.211 19.000 -0.002 0.000 1.180 17 A HN 0.024 nan 8.150 nan 0.000 0.500 18 V N 0.497 120.423 119.914 0.020 0.000 3.114 18 V HA 0.706 4.828 4.120 0.003 0.000 0.308 18 V C -0.804 175.295 176.094 0.009 0.000 1.168 18 V CA -1.130 61.191 62.300 0.035 0.000 1.015 18 V CB 1.662 33.526 31.823 0.068 0.000 1.050 18 V HN 0.612 nan 8.190 nan 0.000 0.433 19 I N 3.073 123.645 120.570 0.003 0.000 2.440 19 I HA 0.588 4.759 4.170 0.003 0.000 0.294 19 I C 1.094 177.193 176.117 -0.030 0.000 0.995 19 I CA -0.217 60.988 61.300 -0.159 0.000 1.306 19 I CB 1.751 39.473 38.000 -0.463 0.000 1.407 19 I HN 0.794 nan 8.210 nan 0.000 0.501 20 R N 2.856 123.316 120.500 -0.067 0.000 2.195 20 R HA 0.173 4.515 4.340 0.003 0.000 0.197 20 R C 0.148 176.543 176.300 0.157 0.000 0.990 20 R CA 0.409 56.572 56.100 0.105 0.000 1.048 20 R CB 0.103 30.435 30.300 0.053 0.000 0.997 20 R HN 0.762 nan 8.270 nan 0.000 0.502 21 S N -0.230 115.394 115.700 -0.127 0.000 2.537 21 S HA 0.619 5.091 4.470 0.003 0.000 0.271 21 S C -1.334 173.026 174.600 -0.399 0.000 1.148 21 S CA -0.976 57.199 58.200 -0.043 0.000 0.868 21 S CB 2.029 65.271 63.200 0.070 0.000 1.115 21 S HN 0.037 nan 8.310 nan 0.000 0.461 22 L N 1.452 122.461 121.223 -0.357 0.000 2.565 22 L HA 0.807 5.149 4.340 0.003 0.000 0.261 22 L C -0.953 175.935 176.870 0.030 0.000 0.932 22 L CA 0.248 54.868 54.840 -0.368 0.000 0.878 22 L CB 2.078 43.641 42.059 -0.826 0.000 1.333 22 L HN 1.199 nan 8.230 nan 0.000 0.409 23 T N 2.394 116.893 114.554 -0.092 0.000 2.893 23 T HA 0.815 5.166 4.350 0.003 0.000 0.293 23 T C -1.361 173.035 174.700 -0.507 0.000 1.027 23 T CA -0.665 61.313 62.100 -0.203 0.000 0.988 23 T CB 1.759 70.578 68.868 -0.083 0.000 1.043 23 T HN 0.676 nan 8.240 nan 0.000 0.461 24 L N 1.600 122.259 121.223 -0.939 0.000 2.482 24 L HA 0.640 4.982 4.340 0.003 0.000 0.269 24 L C -1.126 175.465 176.870 -0.464 0.000 0.967 24 L CA -0.258 54.151 54.840 -0.719 0.000 0.851 24 L CB 1.760 43.242 42.059 -0.961 0.000 1.242 24 L HN 0.950 nan 8.230 nan 0.000 0.404 25 E N 5.797 125.865 120.200 -0.219 0.000 2.343 25 E HA 0.600 4.952 4.350 0.003 0.000 0.270 25 E C -2.669 173.899 176.600 -0.054 0.000 0.895 25 E CA -1.889 54.445 56.400 -0.109 0.000 0.767 25 E CB 2.160 31.818 29.700 -0.070 0.000 1.248 25 E HN 0.353 nan 8.360 nan 0.000 0.440 26 P HA 0.131 nan 4.420 nan 0.000 0.279 26 P C -0.895 176.409 177.300 0.008 0.000 1.282 26 P CA -0.132 62.965 63.100 -0.005 0.000 0.788 26 P CB 0.654 32.361 31.700 0.012 0.000 1.139 27 D N -0.072 120.351 120.400 0.038 0.000 2.542 27 D HA 0.341 4.982 4.640 0.003 0.000 0.252 27 D C -2.116 174.233 176.300 0.081 0.000 1.222 27 D CA -1.946 52.102 54.000 0.080 0.000 0.895 27 D CB 0.466 41.337 40.800 0.118 0.000 1.207 27 D HN 0.194 nan 8.370 nan 0.000 0.558 28 P HA 0.331 nan 4.420 nan 0.000 0.274 28 P C 0.052 177.396 177.300 0.072 0.000 1.246 28 P CA -0.426 62.733 63.100 0.099 0.000 0.795 28 P CB 1.074 32.836 31.700 0.104 0.000 1.006 29 I N 0.592 121.205 120.570 0.073 0.000 2.496 29 I HA 0.083 4.255 4.170 0.003 0.000 0.285 29 I C 0.352 176.494 176.117 0.042 0.000 1.080 29 I CA -0.562 60.763 61.300 0.042 0.000 1.404 29 I CB 0.913 38.930 38.000 0.028 0.000 1.403 29 I HN 0.011 nan 8.210 nan 0.000 0.539 30 V N 7.681 127.613 119.914 0.031 0.000 2.439 30 V HA 0.349 4.471 4.120 0.003 0.000 0.282 30 V C 0.048 176.155 176.094 0.021 0.000 1.039 30 V CA -0.491 61.828 62.300 0.031 0.000 0.913 30 V CB 1.722 33.562 31.823 0.029 0.000 0.983 30 V HN 0.406 nan 8.190 nan 0.000 0.460 31 V N 6.998 126.923 119.914 0.019 0.000 2.588 31 V HA 0.479 4.601 4.120 0.003 0.000 0.304 31 V C -2.112 173.989 176.094 0.010 0.000 1.042 31 V CA -1.570 60.735 62.300 0.008 0.000 0.877 31 V CB 2.177 33.997 31.823 -0.005 0.000 0.996 31 V HN 0.766 nan 8.190 nan 0.000 0.425 32 P HA 0.603 nan 4.420 nan 0.000 0.274 32 P C 0.013 177.320 177.300 0.011 0.000 1.246 32 P CA 0.328 63.431 63.100 0.007 0.000 0.795 32 P CB 1.600 33.304 31.700 0.006 0.000 1.006 33 G N 0.338 109.145 108.800 0.012 0.000 2.343 33 G HA2 0.146 4.108 3.960 0.003 0.000 0.289 33 G HA3 0.146 4.108 3.960 0.003 0.000 0.289 33 G C -1.658 173.254 174.900 0.019 0.000 1.295 33 G CA -0.678 44.431 45.100 0.014 0.000 0.869 33 G HN 0.550 nan 8.290 nan 0.000 0.522 34 N N -0.942 117.770 118.700 0.020 0.000 2.471 34 N HA 0.781 5.523 4.740 0.003 0.000 0.288 34 N C -0.300 175.231 175.510 0.034 0.000 1.220 34 N CA -0.107 52.962 53.050 0.032 0.000 0.893 34 N CB 1.983 40.482 38.487 0.020 0.000 1.256 34 N HN 1.267 nan 8.380 nan 0.000 0.534 35 V N -2.639 117.313 119.914 0.063 0.000 2.925 35 V HA 0.700 4.822 4.120 0.003 0.000 0.311 35 V C -0.367 175.782 176.094 0.091 0.000 1.104 35 V CA -0.666 61.663 62.300 0.049 0.000 0.954 35 V CB 1.617 33.457 31.823 0.029 0.000 1.022 35 V HN 0.540 nan 8.190 nan 0.000 0.427 36 T N 5.264 119.840 114.554 0.036 0.000 2.779 36 T HA 0.734 5.086 4.350 0.003 0.000 0.280 36 T C -0.649 174.061 174.700 0.015 0.000 0.987 36 T CA -0.203 61.923 62.100 0.043 0.000 0.966 36 T CB 1.157 70.022 68.868 -0.005 0.000 0.933 36 T HN 0.918 nan 8.240 nan 0.000 0.442 37 L N 3.127 124.404 121.223 0.091 0.000 2.401 37 L HA 0.820 5.162 4.340 0.003 0.000 0.266 37 L C -0.598 176.274 176.870 0.004 0.000 0.991 37 L CA -0.405 54.433 54.840 -0.003 0.000 0.818 37 L CB 1.893 43.926 42.059 -0.042 0.000 1.321 37 L HN 0.758 nan 8.230 nan 0.000 0.413 38 S N 3.458 119.112 115.700 -0.076 0.000 2.570 38 S HA 0.886 5.358 4.470 0.003 0.000 0.286 38 S C -1.241 173.285 174.600 -0.123 0.000 1.099 38 S CA -0.692 57.457 58.200 -0.085 0.000 0.913 38 S CB 2.085 65.237 63.200 -0.081 0.000 1.085 38 S HN 0.785 nan 8.310 nan 0.000 0.480 39 V N 1.580 121.417 119.914 -0.129 0.000 3.000 39 V HA 0.701 4.823 4.120 0.003 0.000 0.300 39 V C -1.859 174.156 176.094 -0.132 0.000 1.251 39 V CA -0.435 61.763 62.300 -0.170 0.000 0.972 39 V CB 2.020 33.728 31.823 -0.193 0.000 1.065 39 V HN 1.034 nan 8.190 nan 0.000 0.431 40 V N 5.251 125.079 119.914 -0.145 0.000 2.531 40 V HA 0.959 5.081 4.120 0.003 0.000 0.301 40 V C 0.449 176.489 176.094 -0.089 0.000 1.034 40 V CA 0.328 62.580 62.300 -0.080 0.000 0.865 40 V CB 1.548 33.341 31.823 -0.051 0.000 0.995 40 V HN 1.195 nan 8.190 nan 0.000 0.424 41 G N 2.473 111.262 108.800 -0.019 0.000 2.642 41 G HA2 0.831 4.793 3.960 0.003 0.000 0.293 41 G HA3 0.831 4.793 3.960 0.003 0.000 0.293 41 G C -0.870 174.079 174.900 0.081 0.000 1.341 41 G CA -0.303 44.793 45.100 -0.006 0.000 0.916 41 G HN 1.002 nan 8.290 nan 0.000 0.474 42 S N -1.296 114.446 115.700 0.070 0.000 2.556 42 S HA 0.831 5.302 4.470 0.003 0.000 0.271 42 S C -1.011 173.642 174.600 0.088 0.000 1.135 42 S CA -0.651 57.602 58.200 0.088 0.000 0.858 42 S CB 2.201 65.423 63.200 0.037 0.000 1.114 42 S HN 1.155 nan 8.310 nan 0.000 0.468 43 T N 0.227 114.847 114.554 0.110 0.000 2.952 43 T HA 0.533 4.884 4.350 0.003 0.000 0.305 43 T C 0.677 175.425 174.700 0.080 0.000 1.064 43 T CA 0.047 62.203 62.100 0.093 0.000 1.008 43 T CB 1.446 70.383 68.868 0.116 0.000 1.078 43 T HN 1.196 nan 8.240 nan 0.000 0.459 44 S N 2.635 118.370 115.700 0.058 0.000 2.593 44 S HA 0.301 4.772 4.470 0.003 0.000 0.217 44 S C 0.666 175.298 174.600 0.054 0.000 0.966 44 S CA 0.346 58.575 58.200 0.048 0.000 0.914 44 S CB -0.552 62.669 63.200 0.034 0.000 0.776 44 S HN 1.036 nan 8.310 nan 0.000 0.523 45 V N -2.798 117.156 119.914 0.067 0.000 2.962 45 V HA 0.735 4.857 4.120 0.003 0.000 0.313 45 V C -3.406 172.745 176.094 0.096 0.000 1.099 45 V CA -3.093 59.248 62.300 0.069 0.000 0.971 45 V CB 1.407 33.264 31.823 0.055 0.000 1.028 45 V HN -0.126 nan 8.190 nan 0.000 0.430 46 P HA 0.390 nan 4.420 nan 0.000 0.271 46 P C -0.878 176.501 177.300 0.132 0.000 1.218 46 P CA -0.011 63.163 63.100 0.123 0.000 0.780 46 P CB 0.386 32.141 31.700 0.093 0.000 0.901 47 L N 2.422 123.759 121.223 0.190 0.000 2.295 47 L HA 0.479 4.821 4.340 0.003 0.000 0.281 47 L C 0.383 177.383 176.870 0.217 0.000 1.018 47 L CA -0.121 54.845 54.840 0.211 0.000 0.841 47 L CB 0.746 42.964 42.059 0.265 0.000 1.218 47 L HN 0.475 nan 8.230 nan 0.000 0.424 48 S N 0.444 116.231 115.700 0.145 0.000 2.651 48 S HA 0.579 5.051 4.470 0.003 0.000 0.279 48 S C -0.280 174.385 174.600 0.108 0.000 1.148 48 S CA -0.836 57.429 58.200 0.108 0.000 0.837 48 S CB 1.669 64.908 63.200 0.065 0.000 1.138 48 S HN 0.493 nan 8.310 nan 0.000 0.478 49 S N 1.526 117.286 115.700 0.100 0.000 2.558 49 S HA 0.354 4.826 4.470 0.003 0.000 0.288 49 S C -2.248 172.413 174.600 0.101 0.000 1.318 49 S CA -0.525 57.747 58.200 0.120 0.000 1.056 49 S CB -0.731 62.543 63.200 0.122 0.000 0.853 49 S HN 0.764 nan 8.310 nan 0.000 0.505 50 P HA 0.361 nan 4.420 nan 0.000 0.293 50 P C -1.154 176.184 177.300 0.063 0.000 1.300 50 P CA -0.595 62.573 63.100 0.113 0.000 0.792 50 P CB 0.786 32.535 31.700 0.082 0.000 0.925 51 L N 3.616 124.897 121.223 0.098 0.000 2.280 51 L HA 0.389 4.731 4.340 0.003 0.000 0.287 51 L C 0.356 177.288 176.870 0.104 0.000 1.023 51 L CA -0.727 54.184 54.840 0.118 0.000 0.819 51 L CB 1.294 43.482 42.059 0.215 0.000 1.212 51 L HN 0.427 nan 8.230 nan 0.000 0.420 52 K N 3.564 123.987 120.400 0.038 0.000 2.159 52 K HA 0.566 4.888 4.320 0.003 0.000 0.266 52 K C -1.423 175.191 176.600 0.024 0.000 0.975 52 K CA -0.558 55.746 56.287 0.029 0.000 0.865 52 K CB 1.858 34.338 32.500 -0.033 0.000 1.087 52 K HN 0.346 nan 8.250 nan 0.000 0.446 53 V N 4.253 124.204 119.914 0.062 0.000 2.409 53 V HA 0.252 4.373 4.120 0.003 0.000 0.291 53 V C -0.912 175.163 176.094 -0.032 0.000 1.020 53 V CA -0.792 61.494 62.300 -0.023 0.000 0.848 53 V CB 1.662 33.430 31.823 -0.092 0.000 0.990 53 V HN 0.841 nan 8.190 nan 0.000 0.430 54 D N 5.427 125.783 120.400 -0.072 0.000 2.381 54 D HA 0.553 5.195 4.640 0.003 0.000 0.235 54 D C -0.738 175.504 176.300 -0.095 0.000 1.068 54 D CA -0.140 53.801 54.000 -0.097 0.000 0.832 54 D CB 2.367 43.122 40.800 -0.075 0.000 1.101 54 D HN 0.316 nan 8.370 nan 0.000 0.515 55 L N 1.518 122.669 121.223 -0.120 0.000 2.334 55 L HA 0.582 4.924 4.340 0.003 0.000 0.276 55 L C -0.343 176.484 176.870 -0.070 0.000 1.014 55 L CA -1.093 53.697 54.840 -0.084 0.000 0.815 55 L CB 2.379 44.397 42.059 -0.070 0.000 1.268 55 L HN -0.035 nan 8.230 nan 0.000 0.428 56 V N 3.754 123.642 119.914 -0.044 0.000 2.409 56 V HA 0.360 4.482 4.120 0.003 0.000 0.290 56 V C -0.642 175.453 176.094 0.001 0.000 1.017 56 V CA -0.421 61.864 62.300 -0.025 0.000 0.841 56 V CB 1.987 33.794 31.823 -0.027 0.000 1.003 56 V HN 0.418 nan 8.190 nan 0.000 0.426 57 L N 5.536 126.777 121.223 0.030 0.000 2.307 57 L HA 0.719 5.061 4.340 0.003 0.000 0.284 57 L C -0.217 176.732 176.870 0.133 0.000 1.023 57 L CA 0.393 55.282 54.840 0.082 0.000 0.810 57 L CB 1.485 43.596 42.059 0.086 0.000 1.231 57 L HN 0.710 nan 8.230 nan 0.000 0.423 58 E N 3.684 124.005 120.200 0.201 0.000 2.343 58 E HA 0.490 4.842 4.350 0.003 0.000 0.270 58 E C -1.515 175.313 176.600 0.380 0.000 0.895 58 E CA -1.023 55.539 56.400 0.271 0.000 0.767 58 E CB 2.547 32.428 29.700 0.301 0.000 1.248 58 E HN 0.421 nan 8.360 nan 0.000 0.440 59 K N 1.462 122.002 120.400 0.232 0.000 2.316 59 K HA 0.226 4.548 4.320 0.003 0.000 0.251 59 K C -1.057 175.423 176.600 -0.200 0.000 0.934 59 K CA -0.590 55.641 56.287 -0.094 0.000 0.802 59 K CB 1.804 34.143 32.500 -0.269 0.000 1.171 59 K HN 0.518 nan 8.250 nan 0.000 0.426 60 E N 2.795 122.660 120.200 -0.558 0.000 2.290 60 E HA 0.191 4.543 4.350 0.003 0.000 0.277 60 E C -1.375 174.922 176.600 -0.505 0.000 1.035 60 E CA -0.488 55.341 56.400 -0.952 0.000 0.873 60 E CB 0.911 29.869 29.700 -1.237 0.000 1.029 60 E HN 0.238 nan 8.360 nan 0.000 0.419 61 V N 3.839 123.505 119.914 -0.415 0.000 2.569 61 V HA 0.435 4.556 4.120 0.003 0.000 0.301 61 V C 0.104 176.068 176.094 -0.217 0.000 1.044 61 V CA -0.159 62.000 62.300 -0.236 0.000 0.874 61 V CB 1.271 33.009 31.823 -0.142 0.000 1.002 61 V HN 0.939 nan 8.190 nan 0.000 0.424 62 A N 3.820 126.538 122.820 -0.171 0.000 2.745 62 A HA 0.032 4.354 4.320 0.003 0.000 0.296 62 A C 1.765 179.247 177.584 -0.171 0.000 1.500 62 A CA 1.413 53.367 52.037 -0.138 0.000 0.766 62 A CB -1.535 17.407 19.000 -0.097 0.000 1.030 62 A HN 2.735 nan 8.150 nan 0.000 0.489 63 G N -3.037 105.617 108.800 -0.243 0.000 2.175 63 G HA2 -0.227 3.734 3.960 0.003 0.000 0.265 63 G HA3 -0.227 3.734 3.960 0.003 0.000 0.265 63 G C 0.102 174.807 174.900 -0.324 0.000 0.979 63 G CA 0.927 45.869 45.100 -0.264 0.000 0.663 63 G HN 1.526 nan 8.290 nan 0.000 0.533 64 L N -1.945 119.055 121.223 -0.372 0.000 2.323 64 L HA 0.747 5.089 4.340 0.003 0.000 0.265 64 L C -0.249 176.340 176.870 -0.469 0.000 1.012 64 L CA -1.422 53.239 54.840 -0.299 0.000 0.820 64 L CB 1.376 43.363 42.059 -0.119 0.000 1.334 64 L HN 0.103 nan 8.230 nan 0.000 0.427 65 W N 2.637 123.923 121.300 -0.024 0.000 2.314 65 W HA 0.486 5.148 4.660 0.004 0.000 0.310 65 W C -0.552 175.956 176.519 -0.020 0.000 1.075 65 W CA -0.384 56.945 57.345 -0.027 0.000 1.253 65 W CB 0.985 30.434 29.460 -0.020 0.000 1.238 65 W HN -0.000 nan 8.180 nan 0.000 0.440 66 I N 3.737 124.386 120.570 0.132 0.000 2.354 66 I HA 0.197 4.368 4.170 0.003 0.000 0.292 66 I C 0.326 176.512 176.117 0.114 0.000 0.989 66 I CA -1.660 59.692 61.300 0.086 0.000 1.188 66 I CB 1.219 39.230 38.000 0.019 0.000 1.342 66 I HN 0.368 nan 8.210 nan 0.000 0.457 67 K N 6.316 126.771 120.400 0.092 0.000 2.412 67 K HA 0.344 4.666 4.320 0.003 0.000 0.281 67 K C -0.627 176.014 176.600 0.068 0.000 1.027 67 K CA -0.171 56.164 56.287 0.080 0.000 0.989 67 K CB 0.582 33.113 32.500 0.052 0.000 0.935 67 K HN 0.486 nan 8.250 nan 0.000 0.475 68 I N 8.119 128.735 120.570 0.078 0.000 2.321 68 I HA 0.236 4.408 4.170 0.003 0.000 0.291 68 I C -1.770 174.370 176.117 0.038 0.000 0.998 68 I CA -2.517 58.825 61.300 0.069 0.000 1.227 68 I CB 1.407 39.469 38.000 0.104 0.000 1.368 68 I HN 0.599 nan 8.210 nan 0.000 0.466 69 P HA -0.048 nan 4.420 nan 0.000 0.272 69 P C -0.469 176.828 177.300 -0.005 0.000 1.240 69 P CA -0.438 62.663 63.100 0.003 0.000 0.791 69 P CB 0.873 32.575 31.700 0.004 0.000 0.978 70 c N 1.975 120.556 118.600 -0.032 0.000 2.499 70 c HA 0.479 5.051 4.570 0.003 0.000 0.386 70 c C -0.095 173.980 174.090 -0.025 0.000 1.293 70 c CA 0.617 56.919 56.329 -0.045 0.000 1.884 70 c CB -1.407 41.035 42.510 -0.114 0.000 2.509 70 c HN 0.587 nan 8.230 nan 0.000 0.566 71 T N 4.742 119.299 114.554 0.005 0.000 3.109 71 T HA 0.275 4.627 4.350 0.003 0.000 0.311 71 T C -0.591 174.145 174.700 0.060 0.000 1.011 71 T CA -0.100 62.011 62.100 0.018 0.000 1.026 71 T CB 1.043 69.926 68.868 0.025 0.000 1.047 71 T HN 0.850 nan 8.240 nan 0.000 0.448 72 D N 2.062 122.496 120.400 0.057 0.000 2.735 72 D HA -0.255 4.387 4.640 0.003 0.000 0.235 72 D C 0.121 176.638 176.300 0.362 0.000 1.175 72 D CA 1.274 55.375 54.000 0.168 0.000 0.683 72 D CB -1.264 39.640 40.800 0.173 0.000 1.008 72 D HN 0.883 nan 8.370 nan 0.000 0.416 73 Y N -3.256 117.144 120.300 0.167 0.000 4.897 73 Y HA -0.329 4.222 4.550 0.003 0.000 0.263 73 Y C 0.841 176.867 175.900 0.210 0.000 0.945 73 Y CA 0.987 59.254 58.100 0.279 0.000 1.858 73 Y CB -1.043 37.544 38.460 0.212 0.000 1.296 73 Y HN 0.308 nan 8.280 nan 0.000 0.490 74 I N 0.414 121.123 120.570 0.233 0.000 2.412 74 I HA 0.635 4.807 4.170 0.003 0.000 0.296 74 I C 0.942 177.102 176.117 0.072 0.000 0.987 74 I CA 0.531 61.913 61.300 0.137 0.000 1.180 74 I CB 0.919 38.974 38.000 0.091 0.000 1.340 74 I HN 0.360 nan 8.210 nan 0.000 0.455 75 G N 4.668 113.499 108.800 0.052 0.000 2.396 75 G HA2 -0.143 3.819 3.960 0.003 0.000 0.254 75 G HA3 -0.143 3.819 3.960 0.003 0.000 0.254 75 G C -0.496 174.399 174.900 -0.008 0.000 1.248 75 G CA -0.696 44.420 45.100 0.027 0.000 1.033 75 G HN 0.435 nan 8.290 nan 0.000 0.502 76 S N 0.518 116.203 115.700 -0.025 0.000 4.085 76 S HA 0.370 4.842 4.470 0.003 0.000 0.189 76 S C 0.607 175.124 174.600 -0.137 0.000 1.392 76 S CA 0.101 58.265 58.200 -0.060 0.000 0.972 76 S CB -1.013 62.166 63.200 -0.034 0.000 1.482 76 S HN 0.775 nan 8.310 nan 0.000 0.446 77 c N 1.914 120.382 118.600 -0.220 0.000 2.539 77 c HA 0.471 5.042 4.570 0.003 0.000 0.392 77 c C 1.182 174.924 174.090 -0.579 0.000 1.269 77 c CA -0.602 55.454 56.329 -0.456 0.000 2.250 77 c CB 0.318 42.406 42.510 -0.703 0.000 2.584 77 c HN 0.431 nan 8.230 nan 0.000 0.589 78 T N 2.905 117.117 114.554 -0.571 0.000 2.786 78 T HA 0.486 4.838 4.350 0.003 0.000 0.283 78 T C -0.870 173.559 174.700 -0.452 0.000 0.992 78 T CA -0.025 61.828 62.100 -0.411 0.000 0.954 78 T CB 0.211 68.964 68.868 -0.193 0.000 0.934 78 T HN 0.350 nan 8.240 nan 0.000 0.440 79 F N 2.416 122.394 119.950 0.048 0.000 2.308 79 F HA 0.368 4.897 4.527 0.003 0.000 0.370 79 F C 1.501 177.347 175.800 0.077 0.000 1.100 79 F CA -1.267 56.800 58.000 0.111 0.000 1.108 79 F CB 0.886 40.057 39.000 0.285 0.000 1.293 79 F HN 0.632 nan 8.300 nan 0.000 0.478 80 E N 1.279 121.588 120.200 0.182 0.000 2.085 80 E HA -0.150 4.201 4.350 0.003 0.000 0.194 80 E C 0.126 176.590 176.600 -0.227 0.000 0.994 80 E CA 1.180 57.575 56.400 -0.009 0.000 0.801 80 E CB 0.016 29.745 29.700 0.047 0.000 0.743 80 E HN 0.489 nan 8.360 nan 0.000 0.453 81 H N -0.936 118.248 119.070 0.191 0.000 2.423 81 H HA 0.061 4.618 4.556 0.003 0.000 0.237 81 H C -0.099 175.338 175.328 0.181 0.000 1.391 81 H CA -0.351 55.792 56.048 0.159 0.000 1.453 81 H CB 0.256 30.074 29.762 0.094 0.000 1.484 81 H HN 0.104 nan 8.280 nan 0.000 0.505 82 F N 1.128 121.161 119.950 0.139 0.000 2.202 82 F HA -0.233 4.296 4.527 0.003 0.000 0.301 82 F C 1.907 177.763 175.800 0.094 0.000 1.082 82 F CA 1.142 59.201 58.000 0.099 0.000 1.313 82 F CB -0.068 38.988 39.000 0.093 0.000 1.024 82 F HN 0.395 nan 8.300 nan 0.000 0.495 83 c N -0.264 118.413 118.600 0.128 0.000 2.429 83 c HA -0.187 4.384 4.570 0.003 0.000 0.277 83 c C 2.529 176.601 174.090 -0.029 0.000 1.262 83 c CA 1.469 57.826 56.329 0.048 0.000 1.733 83 c CB -1.215 41.358 42.510 0.106 0.000 2.010 83 c HN 0.523 nan 8.230 nan 0.000 0.483 84 D N 0.412 120.827 120.400 0.025 0.000 2.183 84 D HA -0.094 4.548 4.640 0.003 0.000 0.203 84 D C 2.007 178.266 176.300 -0.068 0.000 0.969 84 D CA 0.743 54.742 54.000 -0.002 0.000 0.842 84 D CB 0.053 40.872 40.800 0.032 0.000 0.957 84 D HN 0.206 nan 8.370 nan 0.000 0.484 85 V N 0.418 120.243 119.914 -0.148 0.000 2.407 85 V HA -0.216 3.906 4.120 0.003 0.000 0.248 85 V C 2.506 178.397 176.094 -0.338 0.000 1.055 85 V CA 1.185 63.338 62.300 -0.245 0.000 1.049 85 V CB -0.405 31.160 31.823 -0.430 0.000 0.662 85 V HN 0.325 nan 8.190 nan 0.000 0.455 86 L N -0.441 120.505 121.223 -0.462 0.000 2.056 86 L HA -0.158 4.184 4.340 0.003 0.000 0.207 86 L C 2.353 179.160 176.870 -0.105 0.000 1.078 86 L CA 1.473 56.100 54.840 -0.355 0.000 0.749 86 L CB -0.705 41.151 42.059 -0.338 0.000 0.901 86 L HN 0.312 nan 8.230 nan 0.000 0.433 87 D N -0.243 120.152 120.400 -0.008 0.000 2.144 87 D HA -0.170 4.472 4.640 0.003 0.000 0.199 87 D C 2.312 178.619 176.300 0.012 0.000 0.984 87 D CA 1.310 55.351 54.000 0.069 0.000 0.834 87 D CB -0.016 40.789 40.800 0.009 0.000 0.955 87 D HN 0.311 nan 8.370 nan 0.000 0.465 88 M N -0.405 119.176 119.600 -0.032 0.000 2.288 88 M HA 0.017 4.499 4.480 0.003 0.000 0.266 88 M C 1.986 178.259 176.300 -0.046 0.000 1.072 88 M CA 0.690 55.974 55.300 -0.028 0.000 1.132 88 M CB 0.079 32.672 32.600 -0.012 0.000 1.386 88 M HN -0.004 nan 8.290 nan 0.000 0.432 89 L N -0.340 120.829 121.223 -0.089 0.000 2.446 89 L HA 0.151 4.493 4.340 0.003 0.000 0.219 89 L C 0.529 177.351 176.870 -0.080 0.000 1.116 89 L CA 0.369 55.136 54.840 -0.121 0.000 0.844 89 L CB 0.255 42.191 42.059 -0.205 0.000 0.970 89 L HN 0.199 nan 8.230 nan 0.000 0.457 90 I N 0.133 120.684 120.570 -0.033 0.000 2.542 90 I HA 0.282 4.454 4.170 0.003 0.000 0.278 90 I C -2.453 173.753 176.117 0.148 0.000 1.069 90 I CA -1.831 59.487 61.300 0.030 0.000 1.100 90 I CB 1.570 39.545 38.000 -0.042 0.000 1.204 90 I HN -0.266 nan 8.210 nan 0.000 0.470 91 P HA -0.013 nan 4.420 nan 0.000 0.266 91 P C 0.211 177.516 177.300 0.009 0.000 1.193 91 P CA 0.239 63.355 63.100 0.026 0.000 0.770 91 P CB 0.431 32.132 31.700 0.000 0.000 0.836 92 T N -0.976 113.512 114.554 -0.110 0.000 2.816 92 T HA 0.457 4.809 4.350 0.003 0.000 0.282 92 T C 1.300 175.930 174.700 -0.117 0.000 0.993 92 T CA 0.146 62.103 62.100 -0.238 0.000 0.994 92 T CB 0.689 69.368 68.868 -0.315 0.000 1.025 92 T HN 0.755 nan 8.240 nan 0.000 0.529 93 G N 0.380 109.112 108.800 -0.113 0.000 2.396 93 G HA2 -0.243 3.719 3.960 0.003 0.000 0.242 93 G HA3 -0.243 3.719 3.960 0.003 0.000 0.242 93 G C -0.020 174.862 174.900 -0.030 0.000 1.069 93 G CA 0.342 45.405 45.100 -0.062 0.000 0.633 93 G HN 0.943 nan 8.290 nan 0.000 0.517 94 E N 1.729 121.920 120.200 -0.015 0.000 2.313 94 E HA 0.456 4.808 4.350 0.003 0.000 0.272 94 E C -2.204 174.417 176.600 0.036 0.000 1.038 94 E CA -1.778 54.628 56.400 0.009 0.000 0.863 94 E CB 0.854 30.562 29.700 0.013 0.000 1.060 94 E HN 0.188 nan 8.360 nan 0.000 0.402 95 P HA -0.046 nan 4.420 nan 0.000 0.266 95 P C -0.634 176.697 177.300 0.051 0.000 1.195 95 P CA -0.209 62.911 63.100 0.034 0.000 0.768 95 P CB 0.406 32.114 31.700 0.015 0.000 0.838 96 c N 4.362 122.997 118.600 0.059 0.000 2.727 96 c HA 0.175 4.747 4.570 0.003 0.000 0.401 96 c C -1.643 172.466 174.090 0.031 0.000 1.294 96 c CA -0.552 55.806 56.329 0.048 0.000 2.134 96 c CB -0.900 41.640 42.510 0.050 0.000 2.724 96 c HN 0.565 nan 8.230 nan 0.000 0.677 97 P HA 0.147 nan 4.420 nan 0.000 0.272 97 P C -0.308 177.013 177.300 0.036 0.000 1.240 97 P CA -0.068 63.047 63.100 0.026 0.000 0.791 97 P CB 0.377 32.096 31.700 0.031 0.000 0.978 98 E N 2.094 122.303 120.200 0.016 0.000 2.373 98 E HA 0.097 4.448 4.350 0.003 0.000 0.263 98 E C -1.394 175.215 176.600 0.015 0.000 1.073 98 E CA -1.464 54.936 56.400 0.000 0.000 0.894 98 E CB 0.031 29.705 29.700 -0.043 0.000 1.008 98 E HN 0.394 nan 8.360 nan 0.000 0.420 99 P HA 0.042 nan 4.420 nan 0.000 0.255 99 P C 1.034 178.452 177.300 0.197 0.000 1.248 99 P CA 0.101 63.252 63.100 0.084 0.000 0.807 99 P CB 0.446 32.211 31.700 0.108 0.000 1.150 100 L N 0.777 122.103 121.223 0.171 0.000 2.042 100 L HA -0.112 4.230 4.340 0.003 0.000 0.210 100 L C 2.943 179.889 176.870 0.126 0.000 1.076 100 L CA 1.800 56.744 54.840 0.174 0.000 0.749 100 L CB -1.408 40.725 42.059 0.124 0.000 0.893 100 L HN -0.035 nan 8.230 nan 0.000 0.432 101 R N -0.937 119.600 120.500 0.062 0.000 2.083 101 R HA -0.183 4.159 4.340 0.003 0.000 0.237 101 R C 2.168 178.443 176.300 -0.042 0.000 1.137 101 R CA 2.073 58.183 56.100 0.017 0.000 0.951 101 R CB -0.382 29.916 30.300 -0.003 0.000 0.851 101 R HN 0.318 nan 8.270 nan 0.000 0.434 102 T N -0.168 114.311 114.554 -0.126 0.000 2.720 102 T HA -0.171 4.181 4.350 0.003 0.000 0.268 102 T C 0.809 175.227 174.700 -0.471 0.000 1.037 102 T CA 1.488 63.382 62.100 -0.344 0.000 1.144 102 T CB -0.240 68.299 68.868 -0.547 0.000 0.864 102 T HN 0.350 nan 8.240 nan 0.000 0.444 103 Y N 0.484 120.799 120.300 0.025 0.000 2.470 103 Y HA 0.407 4.959 4.550 0.003 0.000 0.284 103 Y C 1.734 177.666 175.900 0.053 0.000 1.188 103 Y CA -0.527 57.595 58.100 0.036 0.000 1.269 103 Y CB -0.385 38.100 38.460 0.042 0.000 1.094 103 Y HN 0.286 nan 8.280 nan 0.000 0.518 104 G N 0.870 109.735 108.800 0.109 0.000 2.225 104 G HA2 -0.306 3.656 3.960 0.003 0.000 0.267 104 G HA3 -0.306 3.656 3.960 0.003 0.000 0.267 104 G C -0.111 174.890 174.900 0.168 0.000 1.024 104 G CA 0.044 45.212 45.100 0.113 0.000 0.784 104 G HN 0.326 nan 8.290 nan 0.000 0.507 105 L N 1.545 122.884 121.223 0.193 0.000 2.312 105 L HA 0.462 4.803 4.340 0.003 0.000 0.281 105 L C -0.964 176.012 176.870 0.177 0.000 1.070 105 L CA -2.135 52.837 54.840 0.220 0.000 0.805 105 L CB 1.106 43.286 42.059 0.203 0.000 1.174 105 L HN 0.023 nan 8.230 nan 0.000 0.434 106 P HA 0.081 nan 4.420 nan 0.000 0.274 106 P C -0.245 177.172 177.300 0.195 0.000 1.256 106 P CA -0.485 62.722 63.100 0.178 0.000 0.795 106 P CB 1.287 33.099 31.700 0.187 0.000 1.038 107 c N -2.386 116.266 118.600 0.088 0.000 3.596 107 c HA 0.537 5.109 4.570 0.003 0.000 0.268 107 c C -0.117 173.742 174.090 -0.384 0.000 1.912 107 c CA -0.562 55.736 56.329 -0.053 0.000 1.721 107 c CB -1.794 40.610 42.510 -0.177 0.000 3.328 107 c HN 0.571 nan 8.230 nan 0.000 0.500 108 H N -1.086 117.922 119.070 -0.103 0.000 2.961 108 H HA 0.583 5.141 4.556 0.003 0.000 0.371 108 H C -0.406 174.444 175.328 -0.797 0.000 1.190 108 H CA -0.363 55.523 56.048 -0.271 0.000 1.138 108 H CB 0.876 30.526 29.762 -0.186 0.000 1.816 108 H HN 0.271 nan 8.280 nan 0.000 0.551 109 c N 3.413 121.736 118.600 -0.463 0.000 2.656 109 c HA 0.275 4.847 4.570 0.003 0.000 0.391 109 c C -1.600 172.295 174.090 -0.326 0.000 1.300 109 c CA -0.778 55.216 56.329 -0.559 0.000 2.302 109 c CB -0.403 42.032 42.510 -0.126 0.000 2.655 109 c HN 0.591 nan 8.230 nan 0.000 0.656 110 P HA 0.341 nan 4.420 nan 0.000 0.282 110 P C -1.395 175.705 177.300 -0.333 0.000 1.249 110 P CA -0.178 62.796 63.100 -0.210 0.000 0.806 110 P CB 0.491 32.157 31.700 -0.056 0.000 0.984 111 F N 1.869 121.847 119.950 0.047 0.000 2.334 111 F HA 0.253 4.781 4.527 0.002 0.000 0.367 111 F C 1.331 177.204 175.800 0.122 0.000 1.115 111 F CA -0.760 57.263 58.000 0.038 0.000 1.116 111 F CB 1.136 40.092 39.000 -0.074 0.000 1.230 111 F HN 0.187 nan 8.300 nan 0.000 0.484 112 K N 2.347 122.928 120.400 0.302 0.000 2.180 112 K HA 0.173 4.495 4.320 0.003 0.000 0.251 112 K C 0.037 176.808 176.600 0.285 0.000 1.014 112 K CA -0.725 55.704 56.287 0.237 0.000 0.913 112 K CB 0.458 33.055 32.500 0.161 0.000 1.008 112 K HN 0.533 nan 8.250 nan 0.000 0.490 113 E N 0.491 120.794 120.200 0.171 0.000 2.437 113 E HA 0.297 4.649 4.350 0.003 0.000 0.263 113 E C 0.396 177.037 176.600 0.068 0.000 1.030 113 E CA 0.197 56.676 56.400 0.133 0.000 0.934 113 E CB 0.218 29.964 29.700 0.077 0.000 0.943 113 E HN 0.869 nan 8.360 nan 0.000 0.444 114 G N 1.200 110.009 108.800 0.016 0.000 2.362 114 G HA2 0.138 4.100 3.960 0.003 0.000 0.288 114 G HA3 0.138 4.100 3.960 0.003 0.000 0.288 114 G C -1.229 173.521 174.900 -0.250 0.000 1.305 114 G CA -0.501 44.499 45.100 -0.167 0.000 0.910 114 G HN 0.567 nan 8.290 nan 0.000 0.518 115 T N 0.443 114.768 114.554 -0.382 0.000 2.823 115 T HA 0.682 5.034 4.350 0.003 0.000 0.279 115 T C -1.408 173.003 174.700 -0.482 0.000 0.998 115 T CA -0.014 61.928 62.100 -0.263 0.000 0.994 115 T CB 1.094 69.887 68.868 -0.126 0.000 0.960 115 T HN 0.416 nan 8.240 nan 0.000 0.448 116 Y N 0.836 121.131 120.300 -0.008 0.000 2.376 116 Y HA 0.541 5.093 4.550 0.003 0.000 0.340 116 Y C 0.325 176.204 175.900 -0.034 0.000 0.965 116 Y CA -0.864 57.233 58.100 -0.006 0.000 1.078 116 Y CB 1.956 40.409 38.460 -0.011 0.000 1.193 116 Y HN 0.508 nan 8.280 nan 0.000 0.452 117 S N 3.871 119.626 115.700 0.093 0.000 2.561 117 S HA 0.534 5.006 4.470 0.003 0.000 0.303 117 S C -1.572 172.994 174.600 -0.058 0.000 1.110 117 S CA -0.596 57.605 58.200 0.001 0.000 1.034 117 S CB 1.418 64.602 63.200 -0.026 0.000 1.010 117 S HN 0.515 nan 8.310 nan 0.000 0.482 118 L N 5.284 126.436 121.223 -0.119 0.000 2.318 118 L HA 0.598 4.940 4.340 0.003 0.000 0.277 118 L C -2.880 173.809 176.870 -0.301 0.000 1.008 118 L CA -1.835 52.865 54.840 -0.233 0.000 0.846 118 L CB 0.873 42.878 42.059 -0.091 0.000 1.220 118 L HN 0.298 nan 8.230 nan 0.000 0.423 119 P HA 0.084 nan 4.420 nan 0.000 0.271 119 P C -0.977 176.186 177.300 -0.228 0.000 1.233 119 P CA -0.267 62.618 63.100 -0.358 0.000 0.789 119 P CB 0.404 31.826 31.700 -0.463 0.000 0.951 120 K N 1.197 121.528 120.400 -0.116 0.000 2.440 120 K HA 0.123 4.445 4.320 0.003 0.000 0.275 120 K C -0.151 176.424 176.600 -0.041 0.000 1.082 120 K CA 0.896 57.149 56.287 -0.056 0.000 1.135 120 K CB -0.363 32.115 32.500 -0.037 0.000 0.864 120 K HN 0.410 nan 8.250 nan 0.000 0.479 121 S N 2.572 118.268 115.700 -0.007 0.000 2.569 121 S HA 0.268 4.739 4.470 0.003 0.000 0.280 121 S C -0.977 173.541 174.600 -0.137 0.000 1.111 121 S CA -0.989 57.165 58.200 -0.075 0.000 0.887 121 S CB 1.975 65.112 63.200 -0.105 0.000 1.095 121 S HN 0.450 nan 8.310 nan 0.000 0.476 122 E N 0.655 120.685 120.200 -0.283 0.000 2.266 122 E HA 0.635 4.987 4.350 0.003 0.000 0.277 122 E C -1.477 174.798 176.600 -0.541 0.000 1.018 122 E CA -0.046 56.207 56.400 -0.244 0.000 0.840 122 E CB 0.632 30.248 29.700 -0.140 0.000 1.082 122 E HN 0.400 nan 8.360 nan 0.000 0.395 123 F N 1.111 121.045 119.950 -0.026 0.000 2.569 123 F HA 0.353 4.882 4.527 0.003 0.000 0.312 123 F C -0.507 175.277 175.800 -0.027 0.000 1.109 123 F CA -1.173 56.811 58.000 -0.027 0.000 0.919 123 F CB 1.322 40.301 39.000 -0.035 0.000 1.211 123 F HN 0.097 nan 8.300 nan 0.000 0.446 124 V N 3.862 123.863 119.914 0.145 0.000 2.530 124 V HA 0.194 4.316 4.120 0.003 0.000 0.282 124 V C -0.127 176.015 176.094 0.080 0.000 1.048 124 V CA -0.663 61.683 62.300 0.077 0.000 0.997 124 V CB 1.278 33.125 31.823 0.041 0.000 0.987 124 V HN 0.494 nan 8.190 nan 0.000 0.477 125 V N 8.855 128.798 119.914 0.047 0.000 2.470 125 V HA 0.114 4.236 4.120 0.003 0.000 0.276 125 V C -0.846 175.253 176.094 0.009 0.000 1.040 125 V CA -0.906 61.406 62.300 0.020 0.000 1.008 125 V CB 0.509 32.335 31.823 0.004 0.000 0.990 125 V HN 0.825 nan 8.190 nan 0.000 0.477 126 P HA -0.242 nan 4.420 nan 0.000 0.227 126 P C 0.048 177.345 177.300 -0.005 0.000 0.791 126 P CA 1.706 64.803 63.100 -0.005 0.000 1.075 126 P CB 0.079 31.770 31.700 -0.015 0.000 0.728 127 D N -5.199 115.194 120.400 -0.011 0.000 3.464 127 D HA -0.005 4.637 4.640 0.003 0.000 0.116 127 D C 0.608 176.899 176.300 -0.015 0.000 0.794 127 D CA -0.074 53.919 54.000 -0.010 0.000 2.035 127 D CB -0.999 39.798 40.800 -0.005 0.000 1.147 127 D HN -0.137 nan 8.370 nan 0.000 0.924 128 L N 2.236 123.445 121.223 -0.024 0.000 2.042 128 L HA -0.056 4.286 4.340 0.003 0.000 0.210 128 L C 1.409 178.263 176.870 -0.027 0.000 1.076 128 L CA 1.703 56.524 54.840 -0.031 0.000 0.749 128 L CB -0.279 41.752 42.059 -0.047 0.000 0.893 128 L HN 0.754 nan 8.230 nan 0.000 0.432 129 E N 0.009 120.195 120.200 -0.025 0.000 2.468 129 E HA -0.194 4.158 4.350 0.003 0.000 0.264 129 E C -0.772 175.805 176.600 -0.039 0.000 1.069 129 E CA -0.100 56.287 56.400 -0.021 0.000 0.768 129 E CB -1.083 28.610 29.700 -0.011 0.000 1.332 129 E HN 0.420 nan 8.360 nan 0.000 0.398 130 L N -0.409 120.778 121.223 -0.060 0.000 2.327 130 L HA 0.704 5.046 4.340 0.003 0.000 0.258 130 L C -2.038 174.752 176.870 -0.134 0.000 1.024 130 L CA -2.336 52.436 54.840 -0.113 0.000 0.825 130 L CB 1.327 43.300 42.059 -0.144 0.000 1.386 130 L HN -0.062 nan 8.230 nan 0.000 0.417 131 P HA 0.108 nan 4.420 nan 0.000 0.272 131 P C 0.485 177.673 177.300 -0.186 0.000 1.240 131 P CA -0.265 62.715 63.100 -0.202 0.000 0.791 131 P CB 0.865 32.299 31.700 -0.443 0.000 0.978 132 S N 0.626 116.338 115.700 0.020 0.000 2.353 132 S HA -0.170 4.302 4.470 0.003 0.000 0.222 132 S C 1.615 176.259 174.600 0.073 0.000 1.035 132 S CA 1.635 59.876 58.200 0.069 0.000 1.025 132 S CB -0.991 62.295 63.200 0.143 0.000 0.902 132 S HN 0.691 nan 8.310 nan 0.000 0.440 133 W N 1.255 122.574 121.300 0.032 0.000 2.468 133 W HA 0.149 4.811 4.660 0.003 0.000 0.262 133 W C 1.421 177.962 176.519 0.036 0.000 1.241 133 W CA 0.409 57.770 57.345 0.026 0.000 1.232 133 W CB -0.349 29.119 29.460 0.013 0.000 1.124 133 W HN 0.273 nan 8.180 nan 0.000 0.597 134 L N 0.995 121.743 121.223 -0.791 0.000 2.145 134 L HA -0.077 4.265 4.340 0.003 0.000 0.201 134 L C 3.035 179.791 176.870 -0.190 0.000 1.075 134 L CA 1.912 56.356 54.840 -0.660 0.000 0.773 134 L CB -0.935 40.635 42.059 -0.814 0.000 0.936 134 L HN 0.219 nan 8.230 nan 0.000 0.451 135 T N -4.156 110.329 114.554 -0.115 0.000 2.851 135 T HA -0.050 4.302 4.350 0.003 0.000 0.262 135 T C 1.046 175.849 174.700 0.171 0.000 1.043 135 T CA 0.413 62.538 62.100 0.043 0.000 1.140 135 T CB -0.691 68.173 68.868 -0.008 0.000 0.872 135 T HN 0.082 nan 8.240 nan 0.000 0.446 136 T N 2.158 116.776 114.554 0.107 0.000 2.934 136 T HA 0.507 4.859 4.350 0.003 0.000 0.306 136 T C 0.588 175.364 174.700 0.127 0.000 1.042 136 T CA 0.575 62.755 62.100 0.133 0.000 1.145 136 T CB 0.204 69.132 68.868 0.100 0.000 0.982 136 T HN 0.953 nan 8.240 nan 0.000 0.544 137 G N 3.138 112.022 108.800 0.141 0.000 2.350 137 G HA2 0.134 4.096 3.960 0.003 0.000 0.282 137 G HA3 0.134 4.096 3.960 0.003 0.000 0.282 137 G C -1.899 173.006 174.900 0.007 0.000 1.314 137 G CA -1.027 44.069 45.100 -0.007 0.000 0.915 137 G HN 0.594 nan 8.290 nan 0.000 0.499 138 N N -0.138 118.454 118.700 -0.179 0.000 2.362 138 N HA 0.716 5.458 4.740 0.003 0.000 0.298 138 N C -1.459 174.021 175.510 -0.050 0.000 1.048 138 N CA -0.122 52.945 53.050 0.027 0.000 0.858 138 N CB 1.681 40.230 38.487 0.103 0.000 1.218 138 N HN 0.454 nan 8.380 nan 0.000 0.488 139 Y N 0.123 120.636 120.300 0.355 0.000 2.605 139 Y HA 0.544 5.096 4.550 0.003 0.000 0.343 139 Y C 0.263 176.264 175.900 0.168 0.000 1.036 139 Y CA -0.858 57.449 58.100 0.345 0.000 1.065 139 Y CB 2.065 40.631 38.460 0.177 0.000 1.288 139 Y HN 0.133 nan 8.280 nan 0.000 0.481 140 R N 1.568 122.189 120.500 0.201 0.000 2.673 140 R HA 0.701 5.042 4.340 0.003 0.000 0.281 140 R C -1.904 174.394 176.300 -0.004 0.000 0.991 140 R CA -0.877 55.163 56.100 -0.101 0.000 0.896 140 R CB 2.966 32.949 30.300 -0.529 0.000 1.201 140 R HN 0.736 nan 8.270 nan 0.000 0.457 141 I N 0.917 121.470 120.570 -0.027 0.000 2.582 141 I HA 0.327 4.498 4.170 0.003 0.000 0.292 141 I C -1.129 174.963 176.117 -0.043 0.000 1.066 141 I CA -0.410 60.883 61.300 -0.012 0.000 1.053 141 I CB 2.043 40.051 38.000 0.014 0.000 1.241 141 I HN 0.627 nan 8.210 nan 0.000 0.421 142 E N 5.368 125.540 120.200 -0.046 0.000 2.187 142 E HA 0.462 4.814 4.350 0.003 0.000 0.268 142 E C -1.727 174.845 176.600 -0.047 0.000 0.896 142 E CA -0.497 55.873 56.400 -0.052 0.000 0.766 142 E CB 1.886 31.549 29.700 -0.062 0.000 1.142 142 E HN 0.494 nan 8.360 nan 0.000 0.408 143 S N 3.564 119.234 115.700 -0.050 0.000 2.605 143 S HA 0.453 4.925 4.470 0.003 0.000 0.308 143 S C -1.317 173.243 174.600 -0.067 0.000 1.113 143 S CA -0.581 57.580 58.200 -0.065 0.000 1.049 143 S CB 1.187 64.339 63.200 -0.081 0.000 1.001 143 S HN 0.312 nan 8.310 nan 0.000 0.480 144 V N 5.658 125.531 119.914 -0.069 0.000 2.459 144 V HA 0.584 4.706 4.120 0.003 0.000 0.295 144 V C -0.473 175.579 176.094 -0.071 0.000 1.029 144 V CA -0.792 61.472 62.300 -0.060 0.000 0.874 144 V CB 1.455 33.248 31.823 -0.049 0.000 0.985 144 V HN 0.808 nan 8.190 nan 0.000 0.438 145 L N 5.532 126.714 121.223 -0.067 0.000 2.307 145 L HA 0.876 5.218 4.340 0.003 0.000 0.284 145 L C 0.092 176.942 176.870 -0.034 0.000 1.023 145 L CA 0.635 55.435 54.840 -0.067 0.000 0.810 145 L CB 1.735 43.745 42.059 -0.081 0.000 1.231 145 L HN 0.896 nan 8.230 nan 0.000 0.423 146 S N 2.159 117.846 115.700 -0.021 0.000 2.638 146 S HA 0.824 5.296 4.470 0.003 0.000 0.274 146 S C -0.929 173.674 174.600 0.004 0.000 1.157 146 S CA -0.726 57.468 58.200 -0.009 0.000 0.826 146 S CB 1.590 64.781 63.200 -0.015 0.000 1.139 146 S HN 0.696 nan 8.310 nan 0.000 0.474 147 S N 0.276 115.980 115.700 0.008 0.000 2.720 147 S HA 0.592 5.064 4.470 0.003 0.000 0.278 147 S C -0.444 174.163 174.600 0.011 0.000 1.172 147 S CA -0.046 58.163 58.200 0.015 0.000 1.019 147 S CB 0.453 63.673 63.200 0.034 0.000 1.049 147 S HN 1.675 nan 8.310 nan 0.000 0.483 148 S N 3.035 118.737 115.700 0.005 0.000 3.614 148 S HA -0.170 4.301 4.470 0.003 0.000 0.360 148 S C 1.225 175.828 174.600 0.005 0.000 1.023 148 S CA 1.395 59.600 58.200 0.008 0.000 1.114 148 S CB -1.708 61.504 63.200 0.019 0.000 0.907 148 S HN 2.227 nan 8.310 nan 0.000 0.470 149 G N -0.199 108.600 108.800 -0.002 0.000 2.205 149 G HA2 -0.323 3.639 3.960 0.003 0.000 0.261 149 G HA3 -0.323 3.639 3.960 0.003 0.000 0.261 149 G C -0.138 174.761 174.900 -0.001 0.000 0.980 149 G CA 0.684 45.782 45.100 -0.003 0.000 0.632 149 G HN 0.669 nan 8.290 nan 0.000 0.533 150 K N 0.529 120.930 120.400 0.003 0.000 2.248 150 K HA 0.492 4.814 4.320 0.003 0.000 0.281 150 K C 0.446 177.047 176.600 0.002 0.000 1.054 150 K CA -0.814 55.475 56.287 0.004 0.000 0.903 150 K CB 1.083 33.589 32.500 0.010 0.000 1.077 150 K HN 0.162 nan 8.250 nan 0.000 0.474 151 R N 3.254 123.754 120.500 -0.001 0.000 2.421 151 R HA 0.010 4.352 4.340 0.003 0.000 0.305 151 R C 0.394 176.694 176.300 -0.000 0.000 1.039 151 R CA 0.385 56.482 56.100 -0.005 0.000 1.003 151 R CB 0.089 30.385 30.300 -0.007 0.000 0.959 151 R HN 0.683 nan 8.270 nan 0.000 0.427 152 L N 2.380 123.601 121.223 -0.003 0.000 2.425 152 L HA 0.431 4.773 4.340 0.003 0.000 0.215 152 L C 1.035 177.903 176.870 -0.004 0.000 1.065 152 L CA 0.358 55.199 54.840 0.003 0.000 0.842 152 L CB 0.427 42.491 42.059 0.008 0.000 1.033 152 L HN 0.794 nan 8.230 nan 0.000 0.474 153 G N -1.348 107.442 108.800 -0.016 0.000 2.579 153 G HA2 0.440 4.402 3.960 0.003 0.000 0.292 153 G HA3 0.440 4.402 3.960 0.003 0.000 0.292 153 G C -2.295 172.590 174.900 -0.026 0.000 1.484 153 G CA -0.351 44.739 45.100 -0.018 0.000 0.813 153 G HN -0.130 nan 8.290 nan 0.000 0.515 154 c N 1.472 120.064 118.600 -0.014 0.000 2.752 154 c HA 0.778 5.350 4.570 0.003 0.000 0.360 154 c C -0.689 173.405 174.090 0.006 0.000 1.081 154 c CA -0.687 55.632 56.329 -0.017 0.000 1.272 154 c CB -0.353 42.147 42.510 -0.018 0.000 1.754 154 c HN 0.958 nan 8.230 nan 0.000 0.483 155 I N 2.442 123.013 120.570 0.002 0.000 2.828 155 I HA 0.723 4.895 4.170 0.003 0.000 0.302 155 I C -1.126 175.003 176.117 0.021 0.000 1.101 155 I CA -0.714 60.614 61.300 0.047 0.000 1.031 155 I CB 2.091 40.126 38.000 0.058 0.000 1.231 155 I HN 0.504 nan 8.210 nan 0.000 0.427 156 K N 5.248 125.672 120.400 0.041 0.000 2.378 156 K HA 0.744 5.066 4.320 0.003 0.000 0.252 156 K C -1.378 175.232 176.600 0.017 0.000 0.931 156 K CA -0.586 55.691 56.287 -0.016 0.000 0.794 156 K CB 2.949 35.404 32.500 -0.075 0.000 1.181 156 K HN 0.557 nan 8.250 nan 0.000 0.425 157 I N 1.449 122.012 120.570 -0.013 0.000 2.730 157 I HA 0.522 4.694 4.170 0.003 0.000 0.298 157 I C -0.920 175.162 176.117 -0.058 0.000 1.089 157 I CA -0.972 60.328 61.300 0.001 0.000 1.041 157 I CB 2.242 40.294 38.000 0.086 0.000 1.235 157 I HN 0.638 nan 8.210 nan 0.000 0.423 158 A N 4.169 126.924 122.820 -0.108 0.000 2.343 158 A HA 0.975 5.297 4.320 0.003 0.000 0.316 158 A C -0.943 176.688 177.584 0.079 0.000 1.104 158 A CA -0.430 51.573 52.037 -0.056 0.000 0.768 158 A CB 1.559 20.485 19.000 -0.123 0.000 1.213 158 A HN 0.868 nan 8.150 nan 0.000 0.456 159 A N 1.178 124.124 122.820 0.211 0.000 2.572 159 A HA 0.840 5.162 4.320 0.003 0.000 0.295 159 A C -0.460 177.313 177.584 0.314 0.000 1.072 159 A CA -0.421 51.796 52.037 0.300 0.000 0.691 159 A CB 1.369 20.550 19.000 0.301 0.000 1.291 159 A HN 1.036 nan 8.150 nan 0.000 0.404 160 S N 0.377 116.242 115.700 0.274 0.000 2.503 160 S HA 0.763 5.234 4.470 0.003 0.000 0.301 160 S C -0.731 174.006 174.600 0.227 0.000 1.087 160 S CA -0.458 57.905 58.200 0.271 0.000 1.042 160 S CB 1.023 64.343 63.200 0.200 0.000 1.043 160 S HN 0.547 nan 8.310 nan 0.000 0.489 161 L N 2.211 123.592 121.223 0.263 0.000 2.342 161 L HA 0.653 4.995 4.340 0.003 0.000 0.271 161 L C -0.627 176.332 176.870 0.149 0.000 1.008 161 L CA -0.961 53.984 54.840 0.174 0.000 0.818 161 L CB 1.813 43.961 42.059 0.149 0.000 1.296 161 L HN 0.390 nan 8.230 nan 0.000 0.427 162 K N 0.979 121.437 120.400 0.098 0.000 2.502 162 K HA 0.588 4.910 4.320 0.003 0.000 0.254 162 K C -0.492 176.146 176.600 0.062 0.000 0.947 162 K CA -0.244 56.091 56.287 0.081 0.000 0.834 162 K CB 2.042 34.583 32.500 0.069 0.000 1.112 162 K HN 0.670 nan 8.250 nan 0.000 0.427 163 G N 5.146 113.983 108.800 0.061 0.000 2.533 163 G HA2 0.386 4.347 3.960 0.003 0.000 0.310 163 G HA3 0.386 4.347 3.960 0.003 0.000 0.310 163 G C 0.128 175.056 174.900 0.047 0.000 1.266 163 G CA -0.598 44.528 45.100 0.043 0.000 0.967 163 G HN 0.484 nan 8.290 nan 0.000 0.493 164 I N 0.000 120.594 120.570 0.040 0.000 2.984 164 I HA 0.000 4.172 4.170 0.003 0.000 0.288 164 I CA 0.000 61.325 61.300 0.042 0.000 1.566 164 I CB 0.000 38.020 38.000 0.033 0.000 1.214 164 I HN 0.000 nan 8.210 nan 0.000 0.494