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 2ag2_1_A 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 0.000 175.338 175.328 0.017 0.000 0.993 1 H CA 0.000 56.052 56.048 0.007 0.000 1.023 1 H CB 0.000 nan 29.762 nan 0.000 1.292 2 M N 2.603 122.219 119.600 0.028 0.000 2.303 2 M HA 0.418 4.899 4.480 0.002 0.000 0.350 2 M C 0.493 176.832 176.300 0.066 0.000 1.518 2 M CA 0.557 55.885 55.300 0.048 0.000 1.070 2 M CB 0.032 32.665 32.600 0.055 0.000 1.910 2 M HN 0.743 nan 8.290 nan 0.000 0.458 3 S N 1.869 117.623 115.700 0.090 0.000 2.652 3 S HA 0.657 5.128 4.470 0.002 0.000 0.267 3 S C -0.155 174.514 174.600 0.115 0.000 1.201 3 S CA -0.528 57.734 58.200 0.102 0.000 0.996 3 S CB 0.852 64.132 63.200 0.134 0.000 1.054 3 S HN 0.850 nan 8.310 nan 0.000 0.561 4 S N -0.065 115.702 115.700 0.111 0.000 2.726 4 S HA 0.675 5.146 4.470 0.002 0.000 0.308 4 S C -0.615 174.089 174.600 0.173 0.000 1.115 4 S CA -0.784 57.500 58.200 0.140 0.000 0.965 4 S CB 0.587 63.855 63.200 0.113 0.000 1.145 4 S HN 0.482 nan 8.310 nan 0.000 0.532 5 F N 2.484 122.485 119.950 0.085 0.000 2.484 5 F HA 0.529 5.057 4.527 0.002 0.000 0.360 5 F C 0.327 176.190 175.800 0.106 0.000 1.101 5 F CA 0.712 58.774 58.000 0.102 0.000 1.251 5 F CB 0.468 39.530 39.000 0.103 0.000 1.132 5 F HN 0.960 nan 8.300 nan 0.000 0.570 6 S N 6.363 121.527 115.700 -0.894 0.000 2.587 6 S HA 0.706 5.177 4.470 0.002 0.000 0.269 6 S C -1.512 172.705 174.600 -0.637 0.000 1.154 6 S CA -0.892 56.905 58.200 -0.673 0.000 0.824 6 S CB 1.778 64.792 63.200 -0.311 0.000 1.118 6 S HN 1.175 nan 8.310 nan 0.000 0.462 7 W N 0.989 121.991 121.300 -0.496 0.000 3.066 7 W HA 0.805 5.466 4.660 0.001 0.000 0.330 7 W C -2.282 174.134 176.519 -0.171 0.000 1.253 7 W CA -0.505 56.653 57.345 -0.312 0.000 1.187 7 W CB 0.663 29.976 29.460 -0.245 0.000 1.434 7 W HN 0.885 nan 8.180 nan 0.000 0.572 8 D N 0.499 120.870 120.400 -0.049 0.000 2.685 8 D HA 0.209 4.850 4.640 0.002 0.000 0.236 8 D C -1.129 175.240 176.300 0.115 0.000 1.233 8 D CA -0.407 53.446 54.000 -0.244 0.000 0.760 8 D CB 1.717 42.337 40.800 -0.299 0.000 1.410 8 D HN 0.311 nan 8.370 nan 0.000 0.439 9 N N 0.683 119.450 118.700 0.111 0.000 2.525 9 N HA 0.122 4.863 4.740 0.002 0.000 0.271 9 N C 0.950 176.472 175.510 0.020 0.000 1.194 9 N CA -0.157 52.964 53.050 0.118 0.000 0.964 9 N CB 1.119 39.678 38.487 0.120 0.000 1.126 9 N HN 0.467 nan 8.380 nan 0.000 0.452 10 c N -0.428 118.178 118.600 0.009 0.000 2.450 10 c HA -0.010 4.561 4.570 0.002 0.000 0.279 10 c C 1.008 175.085 174.090 -0.021 0.000 1.335 10 c CA 0.443 56.760 56.329 -0.020 0.000 1.749 10 c CB -0.681 41.815 42.510 -0.024 0.000 1.963 10 c HN 0.717 nan 8.230 nan 0.000 0.501 11 D N -0.261 120.135 120.400 -0.008 0.000 2.978 11 D HA 0.058 4.699 4.640 0.002 0.000 0.268 11 D C 1.128 177.430 176.300 0.003 0.000 1.252 11 D CA -0.031 53.964 54.000 -0.009 0.000 0.771 11 D CB -0.030 40.764 40.800 -0.010 0.000 1.361 11 D HN 0.586 nan 8.370 nan 0.000 0.558 12 E N -0.179 120.025 120.200 0.007 0.000 2.219 12 E HA -0.171 4.180 4.350 0.002 0.000 0.198 12 E C 1.539 178.148 176.600 0.015 0.000 0.998 12 E CA 1.350 57.762 56.400 0.021 0.000 0.818 12 E CB -0.110 29.603 29.700 0.021 0.000 0.741 12 E HN 0.317 nan 8.360 nan 0.000 0.477 13 G N 0.585 109.388 108.800 0.004 0.000 2.712 13 G HA2 -0.083 3.878 3.960 0.002 0.000 0.212 13 G HA3 -0.083 3.878 3.960 0.002 0.000 0.212 13 G C 1.414 176.318 174.900 0.006 0.000 1.142 13 G CA 0.289 45.392 45.100 0.004 0.000 0.789 13 G HN 0.140 nan 8.290 nan 0.000 0.535 14 K N -0.257 120.146 120.400 0.006 0.000 2.462 14 K HA 0.107 4.428 4.320 0.002 0.000 0.201 14 K C -0.492 176.114 176.600 0.010 0.000 1.268 14 K CA -0.286 56.005 56.287 0.006 0.000 0.933 14 K CB 0.660 33.161 32.500 0.002 0.000 1.162 14 K HN 0.074 nan 8.250 nan 0.000 0.527 15 D N 3.401 123.808 120.400 0.011 0.000 2.390 15 D HA 0.017 4.658 4.640 0.002 0.000 0.249 15 D C -1.471 174.841 176.300 0.020 0.000 1.144 15 D CA -1.401 52.607 54.000 0.013 0.000 0.880 15 D CB 1.180 41.986 40.800 0.011 0.000 1.182 15 D HN 0.018 nan 8.370 nan 0.000 0.451 16 P HA -0.049 nan 4.420 nan 0.000 0.221 16 P C -0.128 177.193 177.300 0.036 0.000 1.150 16 P CA 0.553 63.672 63.100 0.030 0.000 0.800 16 P CB 0.525 32.244 31.700 0.032 0.000 0.787 17 A N 0.821 123.657 122.820 0.027 0.000 2.287 17 A HA 0.589 4.910 4.320 0.002 0.000 0.317 17 A C -0.155 177.440 177.584 0.019 0.000 1.220 17 A CA -0.522 51.528 52.037 0.022 0.000 0.835 17 A CB 1.132 20.132 19.000 0.001 0.000 1.180 17 A HN 0.036 nan 8.150 nan 0.000 0.500 18 V N 0.407 120.339 119.914 0.030 0.000 3.114 18 V HA 0.679 4.800 4.120 0.002 0.000 0.308 18 V C -0.797 175.319 176.094 0.037 0.000 1.168 18 V CA -1.131 61.197 62.300 0.047 0.000 1.015 18 V CB 1.705 33.572 31.823 0.072 0.000 1.050 18 V HN 0.603 nan 8.190 nan 0.000 0.433 19 I N 3.274 123.875 120.570 0.052 0.000 2.365 19 I HA 0.545 4.716 4.170 0.002 0.000 0.291 19 I C 1.183 177.345 176.117 0.076 0.000 1.004 19 I CA -0.171 61.094 61.300 -0.058 0.000 1.311 19 I CB 1.650 39.473 38.000 -0.294 0.000 1.401 19 I HN 0.784 nan 8.210 nan 0.000 0.491 20 R N 3.306 123.823 120.500 0.029 0.000 2.128 20 R HA 0.128 4.469 4.340 0.002 0.000 0.211 20 R C 0.320 176.749 176.300 0.215 0.000 1.067 20 R CA 0.503 56.688 56.100 0.142 0.000 1.010 20 R CB -0.055 30.290 30.300 0.075 0.000 0.922 20 R HN 0.768 nan 8.270 nan 0.000 0.457 21 S N -0.431 115.263 115.700 -0.010 0.000 2.547 21 S HA 0.627 5.098 4.470 0.002 0.000 0.270 21 S C -1.292 173.109 174.600 -0.333 0.000 1.150 21 S CA -1.003 57.218 58.200 0.035 0.000 0.850 21 S CB 2.106 65.363 63.200 0.095 0.000 1.118 21 S HN 0.040 nan 8.310 nan 0.000 0.461 22 L N 1.272 122.301 121.223 -0.324 0.000 2.565 22 L HA 0.796 5.137 4.340 0.002 0.000 0.261 22 L C -1.004 175.849 176.870 -0.028 0.000 0.932 22 L CA 0.235 54.825 54.840 -0.416 0.000 0.878 22 L CB 2.068 43.523 42.059 -1.007 0.000 1.333 22 L HN 1.201 nan 8.230 nan 0.000 0.409 23 T N 2.459 116.971 114.554 -0.070 0.000 2.893 23 T HA 0.799 5.150 4.350 0.002 0.000 0.293 23 T C -1.356 173.142 174.700 -0.337 0.000 1.027 23 T CA -0.633 61.413 62.100 -0.091 0.000 0.988 23 T CB 1.697 70.545 68.868 -0.033 0.000 1.043 23 T HN 0.688 nan 8.240 nan 0.000 0.461 24 L N 1.765 122.566 121.223 -0.703 0.000 2.482 24 L HA 0.628 4.969 4.340 0.002 0.000 0.269 24 L C -1.039 175.538 176.870 -0.488 0.000 0.967 24 L CA -0.229 54.207 54.840 -0.673 0.000 0.851 24 L CB 1.690 43.118 42.059 -1.052 0.000 1.242 24 L HN 0.929 nan 8.230 nan 0.000 0.404 25 E N 5.878 125.938 120.200 -0.234 0.000 2.343 25 E HA 0.591 4.942 4.350 0.002 0.000 0.270 25 E C -2.656 173.901 176.600 -0.071 0.000 0.895 25 E CA -1.914 54.409 56.400 -0.128 0.000 0.767 25 E CB 2.233 31.886 29.700 -0.079 0.000 1.248 25 E HN 0.361 nan 8.360 nan 0.000 0.440 26 P HA 0.122 nan 4.420 nan 0.000 0.277 26 P C -0.918 176.373 177.300 -0.015 0.000 1.271 26 P CA -0.189 62.899 63.100 -0.021 0.000 0.795 26 P CB 0.736 32.436 31.700 -0.001 0.000 1.101 27 D N 0.484 120.895 120.400 0.019 0.000 2.469 27 D HA 0.334 4.975 4.640 0.002 0.000 0.251 27 D C -2.016 174.326 176.300 0.069 0.000 1.173 27 D CA -2.018 52.019 54.000 0.063 0.000 0.882 27 D CB 0.378 41.239 40.800 0.102 0.000 1.129 27 D HN 0.198 nan 8.370 nan 0.000 0.549 28 P HA 0.337 nan 4.420 nan 0.000 0.274 28 P C 0.050 177.382 177.300 0.053 0.000 1.246 28 P CA -0.473 62.676 63.100 0.082 0.000 0.795 28 P CB 1.111 32.865 31.700 0.090 0.000 1.006 29 I N 0.625 121.225 120.570 0.049 0.000 2.452 29 I HA 0.055 4.226 4.170 0.002 0.000 0.287 29 I C 0.413 176.544 176.117 0.023 0.000 1.079 29 I CA -0.462 60.849 61.300 0.018 0.000 1.387 29 I CB 0.722 38.722 38.000 -0.000 0.000 1.404 29 I HN 0.008 nan 8.210 nan 0.000 0.522 30 V N 7.898 127.823 119.914 0.017 0.000 2.465 30 V HA 0.278 4.399 4.120 0.002 0.000 0.279 30 V C 0.127 176.228 176.094 0.011 0.000 1.045 30 V CA -0.436 61.876 62.300 0.020 0.000 0.938 30 V CB 1.569 33.404 31.823 0.020 0.000 0.986 30 V HN 0.403 nan 8.190 nan 0.000 0.467 31 V N 7.209 127.130 119.914 0.012 0.000 2.487 31 V HA 0.430 4.551 4.120 0.002 0.000 0.298 31 V C -2.407 173.692 176.094 0.008 0.000 1.028 31 V CA -1.847 60.455 62.300 0.003 0.000 0.860 31 V CB 1.972 33.790 31.823 -0.010 0.000 0.991 31 V HN 0.719 nan 8.190 nan 0.000 0.427 32 P HA 0.690 nan 4.420 nan 0.000 0.276 32 P C 0.221 177.525 177.300 0.007 0.000 1.261 32 P CA 0.198 63.300 63.100 0.004 0.000 0.800 32 P CB 1.103 32.806 31.700 0.005 0.000 1.066 33 G N 0.064 108.869 108.800 0.007 0.000 2.345 33 G HA2 0.125 4.086 3.960 0.002 0.000 0.285 33 G HA3 0.125 4.086 3.960 0.002 0.000 0.285 33 G C -1.862 173.046 174.900 0.013 0.000 1.297 33 G CA -0.648 44.458 45.100 0.009 0.000 0.875 33 G HN 0.447 nan 8.290 nan 0.000 0.506 34 N N -0.643 118.066 118.700 0.014 0.000 2.362 34 N HA 0.731 5.472 4.740 0.002 0.000 0.299 34 N C -0.400 175.126 175.510 0.026 0.000 1.170 34 N CA -0.189 52.876 53.050 0.026 0.000 0.825 34 N CB 2.254 40.750 38.487 0.016 0.000 1.299 34 N HN 1.191 nan 8.380 nan 0.000 0.502 35 V N -2.127 117.821 119.914 0.056 0.000 2.735 35 V HA 0.681 4.802 4.120 0.002 0.000 0.310 35 V C -0.156 175.990 176.094 0.087 0.000 1.061 35 V CA -0.618 61.707 62.300 0.042 0.000 0.913 35 V CB 1.600 33.433 31.823 0.018 0.000 1.005 35 V HN 0.543 nan 8.190 nan 0.000 0.428 36 T N 5.729 120.301 114.554 0.030 0.000 2.771 36 T HA 0.720 5.071 4.350 0.002 0.000 0.281 36 T C -0.616 174.097 174.700 0.021 0.000 0.982 36 T CA -0.127 61.994 62.100 0.036 0.000 0.978 36 T CB 1.074 69.935 68.868 -0.011 0.000 0.930 36 T HN 0.955 nan 8.240 nan 0.000 0.447 37 L N 3.265 124.553 121.223 0.108 0.000 2.381 37 L HA 0.870 5.211 4.340 0.002 0.000 0.268 37 L C -0.496 176.394 176.870 0.033 0.000 0.997 37 L CA -0.243 54.620 54.840 0.037 0.000 0.818 37 L CB 2.124 44.207 42.059 0.039 0.000 1.310 37 L HN 0.679 nan 8.230 nan 0.000 0.416 38 S N 3.506 119.176 115.700 -0.050 0.000 2.549 38 S HA 0.913 5.384 4.470 0.002 0.000 0.280 38 S C -1.309 173.227 174.600 -0.107 0.000 1.109 38 S CA -0.524 57.634 58.200 -0.071 0.000 0.905 38 S CB 1.882 65.037 63.200 -0.075 0.000 1.081 38 S HN 1.215 nan 8.310 nan 0.000 0.477 39 V N 1.769 121.615 119.914 -0.114 0.000 3.023 39 V HA 0.698 4.819 4.120 0.002 0.000 0.294 39 V C -1.908 174.119 176.094 -0.110 0.000 1.324 39 V CA -0.405 61.805 62.300 -0.150 0.000 0.979 39 V CB 1.929 33.646 31.823 -0.177 0.000 1.093 39 V HN 1.071 nan 8.190 nan 0.000 0.434 40 V N 5.291 125.138 119.914 -0.112 0.000 2.588 40 V HA 0.980 5.101 4.120 0.002 0.000 0.304 40 V C 0.466 176.529 176.094 -0.051 0.000 1.042 40 V CA 0.312 62.582 62.300 -0.051 0.000 0.877 40 V CB 1.535 33.342 31.823 -0.027 0.000 0.996 40 V HN 1.228 nan 8.190 nan 0.000 0.425 41 G N 2.323 111.127 108.800 0.007 0.000 2.619 41 G HA2 0.816 4.777 3.960 0.002 0.000 0.296 41 G HA3 0.816 4.777 3.960 0.002 0.000 0.296 41 G C -0.889 174.074 174.900 0.104 0.000 1.334 41 G CA -0.315 44.795 45.100 0.017 0.000 0.934 41 G HN 0.982 nan 8.290 nan 0.000 0.476 42 S N -1.275 114.480 115.700 0.091 0.000 2.564 42 S HA 0.840 5.311 4.470 0.002 0.000 0.274 42 S C -0.930 173.735 174.600 0.108 0.000 1.124 42 S CA -0.705 57.570 58.200 0.125 0.000 0.869 42 S CB 2.238 65.482 63.200 0.073 0.000 1.105 42 S HN 1.084 nan 8.310 nan 0.000 0.472 43 T N 0.193 114.831 114.554 0.140 0.000 2.952 43 T HA 0.536 4.887 4.350 0.002 0.000 0.305 43 T C 0.652 175.413 174.700 0.102 0.000 1.064 43 T CA -0.010 62.154 62.100 0.107 0.000 1.008 43 T CB 1.420 70.355 68.868 0.112 0.000 1.078 43 T HN 1.084 nan 8.240 nan 0.000 0.459 44 S N 2.643 118.386 115.700 0.072 0.000 2.575 44 S HA 0.319 4.790 4.470 0.002 0.000 0.215 44 S C 0.650 175.288 174.600 0.063 0.000 0.966 44 S CA 0.255 58.491 58.200 0.060 0.000 0.911 44 S CB -0.532 62.694 63.200 0.044 0.000 0.780 44 S HN 0.991 nan 8.310 nan 0.000 0.514 45 V N -2.900 117.057 119.914 0.073 0.000 2.962 45 V HA 0.742 4.863 4.120 0.002 0.000 0.313 45 V C -3.432 172.720 176.094 0.096 0.000 1.099 45 V CA -3.112 59.231 62.300 0.071 0.000 0.971 45 V CB 1.426 33.283 31.823 0.057 0.000 1.028 45 V HN -0.136 nan 8.190 nan 0.000 0.430 46 P HA 0.427 nan 4.420 nan 0.000 0.271 46 P C -0.935 176.439 177.300 0.124 0.000 1.218 46 P CA -0.052 63.119 63.100 0.119 0.000 0.780 46 P CB 0.423 32.177 31.700 0.089 0.000 0.901 47 L N 2.334 123.662 121.223 0.176 0.000 2.276 47 L HA 0.504 4.845 4.340 0.002 0.000 0.286 47 L C 0.430 177.420 176.870 0.200 0.000 1.024 47 L CA -0.155 54.802 54.840 0.194 0.000 0.826 47 L CB 0.927 43.130 42.059 0.239 0.000 1.211 47 L HN 0.460 nan 8.230 nan 0.000 0.422 48 S N 0.449 116.230 115.700 0.135 0.000 2.697 48 S HA 0.612 5.083 4.470 0.002 0.000 0.289 48 S C -0.280 174.382 174.600 0.103 0.000 1.149 48 S CA -0.845 57.415 58.200 0.099 0.000 0.850 48 S CB 1.667 64.901 63.200 0.058 0.000 1.151 48 S HN 0.514 nan 8.310 nan 0.000 0.491 49 S N 1.431 117.186 115.700 0.091 0.000 2.560 49 S HA 0.413 4.884 4.470 0.002 0.000 0.284 49 S C -2.310 172.347 174.600 0.095 0.000 1.327 49 S CA -0.643 57.623 58.200 0.111 0.000 1.055 49 S CB -0.660 62.609 63.200 0.115 0.000 0.868 49 S HN 0.747 nan 8.310 nan 0.000 0.506 50 P HA 0.391 nan 4.420 nan 0.000 0.286 50 P C -1.339 175.994 177.300 0.055 0.000 1.269 50 P CA -0.641 62.515 63.100 0.095 0.000 0.787 50 P CB 0.873 32.597 31.700 0.042 0.000 0.920 51 L N 3.366 124.645 121.223 0.094 0.000 2.319 51 L HA 0.455 4.796 4.340 0.002 0.000 0.281 51 L C 0.040 176.982 176.870 0.121 0.000 1.005 51 L CA -0.542 54.373 54.840 0.125 0.000 0.828 51 L CB 1.083 43.277 42.059 0.225 0.000 1.227 51 L HN 0.319 nan 8.230 nan 0.000 0.415 52 K N 4.038 124.467 120.400 0.048 0.000 2.185 52 K HA 0.703 5.024 4.320 0.002 0.000 0.269 52 K C -1.633 174.975 176.600 0.015 0.000 0.987 52 K CA -0.628 55.678 56.287 0.032 0.000 0.865 52 K CB 1.491 33.972 32.500 -0.032 0.000 1.090 52 K HN 0.458 nan 8.250 nan 0.000 0.450 53 V N 4.325 124.259 119.914 0.033 0.000 2.444 53 V HA 0.272 4.393 4.120 0.002 0.000 0.294 53 V C -0.969 175.079 176.094 -0.076 0.000 1.022 53 V CA -0.821 61.441 62.300 -0.064 0.000 0.850 53 V CB 1.734 33.446 31.823 -0.185 0.000 0.992 53 V HN 0.842 nan 8.190 nan 0.000 0.426 54 D N 5.684 126.022 120.400 -0.103 0.000 2.408 54 D HA 0.570 5.211 4.640 0.002 0.000 0.243 54 D C -0.773 175.455 176.300 -0.119 0.000 1.075 54 D CA -0.170 53.755 54.000 -0.126 0.000 0.832 54 D CB 2.605 43.350 40.800 -0.093 0.000 1.162 54 D HN 0.299 nan 8.370 nan 0.000 0.515 55 L N 1.162 122.299 121.223 -0.143 0.000 2.346 55 L HA 0.603 4.944 4.340 0.002 0.000 0.274 55 L C -0.350 176.471 176.870 -0.082 0.000 1.007 55 L CA -1.116 53.665 54.840 -0.098 0.000 0.818 55 L CB 2.367 44.376 42.059 -0.083 0.000 1.284 55 L HN -0.026 nan 8.230 nan 0.000 0.424 56 V N 3.695 123.577 119.914 -0.053 0.000 2.380 56 V HA 0.358 4.479 4.120 0.002 0.000 0.286 56 V C -0.662 175.427 176.094 -0.008 0.000 1.015 56 V CA -0.385 61.894 62.300 -0.036 0.000 0.834 56 V CB 1.908 33.706 31.823 -0.041 0.000 1.009 56 V HN 0.450 nan 8.190 nan 0.000 0.428 57 L N 5.356 126.592 121.223 0.022 0.000 2.296 57 L HA 0.716 5.057 4.340 0.002 0.000 0.286 57 L C -0.218 176.725 176.870 0.122 0.000 1.023 57 L CA 0.425 55.310 54.840 0.075 0.000 0.812 57 L CB 1.451 43.559 42.059 0.080 0.000 1.223 57 L HN 0.690 nan 8.230 nan 0.000 0.421 58 E N 3.886 124.198 120.200 0.188 0.000 2.343 58 E HA 0.482 4.833 4.350 0.002 0.000 0.270 58 E C -1.486 175.348 176.600 0.390 0.000 0.895 58 E CA -1.005 55.555 56.400 0.267 0.000 0.767 58 E CB 2.480 32.344 29.700 0.273 0.000 1.248 58 E HN 0.438 nan 8.360 nan 0.000 0.440 59 K N 1.791 122.329 120.400 0.230 0.000 2.324 59 K HA 0.224 4.545 4.320 0.002 0.000 0.253 59 K C -1.102 175.305 176.600 -0.321 0.000 0.932 59 K CA -0.562 55.630 56.287 -0.159 0.000 0.799 59 K CB 1.756 34.056 32.500 -0.332 0.000 1.154 59 K HN 0.516 nan 8.250 nan 0.000 0.425 60 E N 3.203 122.916 120.200 -0.813 0.000 2.223 60 E HA 0.207 4.558 4.350 0.002 0.000 0.282 60 E C -1.388 174.850 176.600 -0.604 0.000 1.046 60 E CA -0.574 55.131 56.400 -1.158 0.000 0.857 60 E CB 1.016 29.755 29.700 -1.601 0.000 1.055 60 E HN 0.261 nan 8.360 nan 0.000 0.409 61 V N 3.995 123.646 119.914 -0.438 0.000 2.482 61 V HA 0.417 4.538 4.120 0.002 0.000 0.295 61 V C 0.041 176.015 176.094 -0.199 0.000 1.026 61 V CA -0.190 61.961 62.300 -0.249 0.000 0.856 61 V CB 1.203 32.935 31.823 -0.151 0.000 1.001 61 V HN 0.940 nan 8.190 nan 0.000 0.424 62 A N 4.042 126.766 122.820 -0.159 0.000 2.560 62 A HA 0.050 4.371 4.320 0.002 0.000 0.299 62 A C 1.783 179.287 177.584 -0.132 0.000 1.484 62 A CA 1.431 53.398 52.037 -0.115 0.000 0.749 62 A CB -1.476 17.481 19.000 -0.071 0.000 1.072 62 A HN 2.681 nan 8.150 nan 0.000 0.426 63 G N -2.820 105.863 108.800 -0.194 0.000 2.184 63 G HA2 -0.225 3.736 3.960 0.002 0.000 0.264 63 G HA3 -0.225 3.736 3.960 0.002 0.000 0.264 63 G C 0.093 174.878 174.900 -0.191 0.000 0.975 63 G CA 0.759 45.753 45.100 -0.177 0.000 0.642 63 G HN 1.572 nan 8.290 nan 0.000 0.536 64 L N -1.009 120.078 121.223 -0.226 0.000 2.329 64 L HA 0.659 5.000 4.340 0.002 0.000 0.279 64 L C -0.128 176.595 176.870 -0.246 0.000 1.014 64 L CA -1.176 53.579 54.840 -0.142 0.000 0.814 64 L CB 1.221 43.239 42.059 -0.068 0.000 1.257 64 L HN 0.114 nan 8.230 nan 0.000 0.424 65 W N 4.197 125.478 121.300 -0.032 0.000 2.308 65 W HA 0.493 5.154 4.660 0.001 0.000 0.311 65 W C -0.613 175.888 176.519 -0.029 0.000 1.088 65 W CA -0.268 57.054 57.345 -0.038 0.000 1.309 65 W CB 0.896 30.338 29.460 -0.030 0.000 1.229 65 W HN 0.178 nan 8.180 nan 0.000 0.427 66 I N 3.889 124.550 120.570 0.151 0.000 2.336 66 I HA 0.145 4.316 4.170 0.002 0.000 0.292 66 I C 0.401 176.587 176.117 0.114 0.000 0.991 66 I CA -1.232 60.124 61.300 0.095 0.000 1.227 66 I CB 1.176 39.192 38.000 0.027 0.000 1.366 66 I HN 0.210 nan 8.210 nan 0.000 0.466 67 K N 6.620 127.074 120.400 0.090 0.000 2.368 67 K HA 0.371 4.692 4.320 0.002 0.000 0.282 67 K C -0.659 175.977 176.600 0.061 0.000 1.035 67 K CA -0.169 56.162 56.287 0.074 0.000 0.973 67 K CB 0.437 32.963 32.500 0.043 0.000 0.957 67 K HN 0.530 nan 8.250 nan 0.000 0.474 68 I N 8.106 128.719 120.570 0.071 0.000 2.342 68 I HA 0.224 4.395 4.170 0.002 0.000 0.291 68 I C -1.719 174.417 176.117 0.032 0.000 1.010 68 I CA -2.407 58.930 61.300 0.061 0.000 1.308 68 I CB 1.353 39.410 38.000 0.096 0.000 1.400 68 I HN 0.611 nan 8.210 nan 0.000 0.488 69 P HA -0.015 nan 4.420 nan 0.000 0.274 69 P C -0.618 176.677 177.300 -0.008 0.000 1.246 69 P CA -0.508 62.591 63.100 -0.002 0.000 0.795 69 P CB 1.024 32.723 31.700 -0.001 0.000 1.006 70 c N 1.889 120.469 118.600 -0.033 0.000 2.415 70 c HA 0.495 5.066 4.570 0.002 0.000 0.369 70 c C -0.150 173.924 174.090 -0.026 0.000 1.279 70 c CA 0.580 56.883 56.329 -0.044 0.000 1.886 70 c CB -1.439 41.007 42.510 -0.108 0.000 2.468 70 c HN 0.581 nan 8.230 nan 0.000 0.553 71 T N 4.684 119.240 114.554 0.002 0.000 3.143 71 T HA 0.274 4.625 4.350 0.002 0.000 0.312 71 T C -0.576 174.154 174.700 0.051 0.000 0.986 71 T CA -0.164 61.944 62.100 0.013 0.000 1.024 71 T CB 1.021 69.902 68.868 0.021 0.000 1.030 71 T HN 0.835 nan 8.240 nan 0.000 0.448 72 D N 1.984 122.407 120.400 0.039 0.000 2.737 72 D HA -0.255 4.386 4.640 0.002 0.000 0.238 72 D C 0.006 176.499 176.300 0.320 0.000 1.157 72 D CA 1.191 55.270 54.000 0.133 0.000 0.694 72 D CB -1.353 39.539 40.800 0.155 0.000 1.021 72 D HN 0.885 nan 8.370 nan 0.000 0.420 73 Y N -3.477 116.924 120.300 0.168 0.000 4.929 73 Y HA -0.319 4.232 4.550 0.002 0.000 0.253 73 Y C 0.821 176.842 175.900 0.201 0.000 0.946 73 Y CA 1.071 59.335 58.100 0.273 0.000 1.905 73 Y CB -1.723 36.858 38.460 0.202 0.000 1.400 73 Y HN 0.387 nan 8.280 nan 0.000 0.531 74 I N -0.133 120.570 120.570 0.221 0.000 2.474 74 I HA 0.681 4.852 4.170 0.002 0.000 0.294 74 I C 0.837 176.995 176.117 0.070 0.000 1.005 74 I CA 0.041 61.420 61.300 0.132 0.000 1.113 74 I CB 1.797 39.853 38.000 0.094 0.000 1.289 74 I HN 0.244 nan 8.210 nan 0.000 0.436 75 G N 3.516 112.346 108.800 0.051 0.000 2.384 75 G HA2 -0.169 3.792 3.960 0.002 0.000 0.204 75 G HA3 -0.169 3.792 3.960 0.002 0.000 0.204 75 G C -0.381 174.514 174.900 -0.009 0.000 1.237 75 G CA -0.701 44.415 45.100 0.026 0.000 1.060 75 G HN 0.483 nan 8.290 nan 0.000 0.514 76 S N 0.630 116.314 115.700 -0.027 0.000 4.085 76 S HA 0.366 4.837 4.470 0.002 0.000 0.189 76 S C 0.588 175.104 174.600 -0.140 0.000 1.392 76 S CA 0.188 58.350 58.200 -0.064 0.000 0.972 76 S CB -1.126 62.049 63.200 -0.041 0.000 1.482 76 S HN 0.776 nan 8.310 nan 0.000 0.446 77 c N 1.827 120.295 118.600 -0.220 0.000 2.539 77 c HA 0.513 5.084 4.570 0.002 0.000 0.392 77 c C 1.125 174.865 174.090 -0.582 0.000 1.269 77 c CA -0.708 55.352 56.329 -0.449 0.000 2.250 77 c CB 0.465 42.571 42.510 -0.674 0.000 2.584 77 c HN 0.419 nan 8.230 nan 0.000 0.589 78 T N 2.867 117.077 114.554 -0.572 0.000 2.791 78 T HA 0.455 4.806 4.350 0.002 0.000 0.288 78 T C -0.860 173.572 174.700 -0.446 0.000 0.999 78 T CA -0.022 61.830 62.100 -0.413 0.000 0.952 78 T CB 0.113 68.860 68.868 -0.202 0.000 0.938 78 T HN 0.350 nan 8.240 nan 0.000 0.444 79 F N 2.553 122.528 119.950 0.040 0.000 2.308 79 F HA 0.356 4.884 4.527 0.002 0.000 0.370 79 F C 1.541 177.395 175.800 0.090 0.000 1.100 79 F CA -1.321 56.752 58.000 0.122 0.000 1.108 79 F CB 0.815 39.995 39.000 0.300 0.000 1.293 79 F HN 0.623 nan 8.300 nan 0.000 0.478 80 E N 1.153 121.470 120.200 0.195 0.000 2.110 80 E HA -0.165 4.186 4.350 0.002 0.000 0.193 80 E C -0.134 176.365 176.600 -0.167 0.000 0.988 80 E CA 1.259 57.670 56.400 0.019 0.000 0.804 80 E CB -0.057 29.681 29.700 0.062 0.000 0.745 80 E HN 0.594 nan 8.360 nan 0.000 0.458 81 H N -1.114 118.078 119.070 0.202 0.000 2.423 81 H HA 0.119 4.676 4.556 0.002 0.000 0.237 81 H C -0.211 175.239 175.328 0.205 0.000 1.391 81 H CA -0.436 55.715 56.048 0.172 0.000 1.453 81 H CB 0.169 29.994 29.762 0.104 0.000 1.484 81 H HN 0.009 nan 8.280 nan 0.000 0.505 82 F N 0.556 120.607 119.950 0.168 0.000 2.250 82 F HA -0.237 4.291 4.527 0.002 0.000 0.301 82 F C 1.537 177.402 175.800 0.108 0.000 1.077 82 F CA 1.141 59.215 58.000 0.124 0.000 1.348 82 F CB -0.105 38.965 39.000 0.116 0.000 1.040 82 F HN 0.466 nan 8.300 nan 0.000 0.509 83 c N -0.326 118.327 118.600 0.089 0.000 2.446 83 c HA -0.160 4.411 4.570 0.002 0.000 0.277 83 c C 2.547 176.615 174.090 -0.037 0.000 1.275 83 c CA 1.372 57.708 56.329 0.012 0.000 1.727 83 c CB -1.152 41.411 42.510 0.087 0.000 2.010 83 c HN 0.510 nan 8.230 nan 0.000 0.486 84 D N 0.537 120.954 120.400 0.029 0.000 2.144 84 D HA -0.100 4.541 4.640 0.002 0.000 0.200 84 D C 2.027 178.301 176.300 -0.043 0.000 0.978 84 D CA 0.849 54.855 54.000 0.010 0.000 0.833 84 D CB 0.023 40.850 40.800 0.044 0.000 0.961 84 D HN 0.204 nan 8.370 nan 0.000 0.470 85 V N 0.483 120.339 119.914 -0.097 0.000 2.332 85 V HA -0.237 3.884 4.120 0.002 0.000 0.248 85 V C 2.591 178.515 176.094 -0.284 0.000 1.055 85 V CA 1.288 63.483 62.300 -0.175 0.000 1.038 85 V CB -0.473 31.178 31.823 -0.286 0.000 0.651 85 V HN 0.319 nan 8.190 nan 0.000 0.450 86 L N -0.345 120.619 121.223 -0.432 0.000 2.046 86 L HA -0.185 4.156 4.340 0.002 0.000 0.208 86 L C 2.389 179.218 176.870 -0.068 0.000 1.077 86 L CA 1.605 56.241 54.840 -0.341 0.000 0.747 86 L CB -0.799 41.039 42.059 -0.368 0.000 0.896 86 L HN 0.323 nan 8.230 nan 0.000 0.432 87 D N -0.211 120.207 120.400 0.030 0.000 2.182 87 D HA -0.182 4.459 4.640 0.002 0.000 0.201 87 D C 2.253 178.565 176.300 0.020 0.000 0.986 87 D CA 1.411 55.457 54.000 0.077 0.000 0.847 87 D CB -0.030 40.769 40.800 -0.001 0.000 0.942 87 D HN 0.361 nan 8.370 nan 0.000 0.467 88 M N -0.612 118.979 119.600 -0.015 0.000 2.476 88 M HA 0.078 4.559 4.480 0.002 0.000 0.262 88 M C 1.898 178.181 176.300 -0.028 0.000 1.111 88 M CA 0.427 55.720 55.300 -0.013 0.000 1.127 88 M CB 0.399 33.002 32.600 0.005 0.000 1.376 88 M HN -0.033 nan 8.290 nan 0.000 0.465 89 L N -0.338 120.842 121.223 -0.071 0.000 2.354 89 L HA 0.210 4.551 4.340 0.002 0.000 0.212 89 L C 0.528 177.350 176.870 -0.081 0.000 1.091 89 L CA 0.357 55.127 54.840 -0.116 0.000 0.828 89 L CB 0.475 42.401 42.059 -0.221 0.000 0.973 89 L HN 0.165 nan 8.230 nan 0.000 0.461 90 I N 0.531 121.081 120.570 -0.033 0.000 2.420 90 I HA 0.284 4.455 4.170 0.002 0.000 0.282 90 I C -2.339 173.865 176.117 0.145 0.000 1.019 90 I CA -2.068 59.245 61.300 0.021 0.000 1.130 90 I CB 1.619 39.576 38.000 -0.073 0.000 1.262 90 I HN -0.260 nan 8.210 nan 0.000 0.454 91 P HA -0.052 nan 4.420 nan 0.000 0.261 91 P C -0.383 176.936 177.300 0.032 0.000 1.165 91 P CA 0.525 63.645 63.100 0.035 0.000 0.759 91 P CB 0.321 32.029 31.700 0.013 0.000 0.772 92 T N 2.071 116.573 114.554 -0.086 0.000 2.922 92 T HA 0.467 4.818 4.350 0.002 0.000 0.285 92 T C 1.317 175.931 174.700 -0.143 0.000 1.005 92 T CA 0.522 62.465 62.100 -0.262 0.000 1.061 92 T CB 0.996 69.652 68.868 -0.353 0.000 1.007 92 T HN 0.744 nan 8.240 nan 0.000 0.502 93 G N 1.369 110.083 108.800 -0.143 0.000 2.162 93 G HA2 -0.212 3.749 3.960 0.002 0.000 0.260 93 G HA3 -0.212 3.749 3.960 0.002 0.000 0.260 93 G C -0.077 174.802 174.900 -0.035 0.000 0.976 93 G CA 0.384 45.438 45.100 -0.076 0.000 0.655 93 G HN 0.724 nan 8.290 nan 0.000 0.533 94 E N 0.694 120.886 120.200 -0.013 0.000 2.207 94 E HA 0.664 5.015 4.350 0.002 0.000 0.270 94 E C -2.162 174.461 176.600 0.039 0.000 0.927 94 E CA -2.055 54.352 56.400 0.012 0.000 0.799 94 E CB 1.283 30.994 29.700 0.018 0.000 1.172 94 E HN 0.108 nan 8.360 nan 0.000 0.404 95 P HA 0.069 nan 4.420 nan 0.000 0.268 95 P C -0.591 176.740 177.300 0.052 0.000 1.208 95 P CA -0.315 62.808 63.100 0.037 0.000 0.777 95 P CB 0.458 32.169 31.700 0.018 0.000 0.875 96 c N 3.558 122.193 118.600 0.059 0.000 2.676 96 c HA 0.181 4.752 4.570 0.002 0.000 0.416 96 c C -1.746 172.363 174.090 0.032 0.000 1.299 96 c CA -0.586 55.772 56.329 0.048 0.000 2.048 96 c CB -0.910 41.632 42.510 0.053 0.000 2.713 96 c HN 0.543 nan 8.230 nan 0.000 0.624 97 P HA 0.134 nan 4.420 nan 0.000 0.271 97 P C -0.173 177.151 177.300 0.040 0.000 1.218 97 P CA -0.005 63.109 63.100 0.024 0.000 0.780 97 P CB 0.384 32.096 31.700 0.020 0.000 0.901 98 E N 3.121 123.337 120.200 0.026 0.000 2.404 98 E HA 0.034 4.385 4.350 0.002 0.000 0.261 98 E C -1.305 175.334 176.600 0.065 0.000 1.074 98 E CA -1.056 55.357 56.400 0.022 0.000 0.917 98 E CB -0.039 29.648 29.700 -0.022 0.000 0.965 98 E HN 0.415 nan 8.360 nan 0.000 0.433 99 P HA 0.088 nan 4.420 nan 0.000 0.257 99 P C 1.105 178.511 177.300 0.177 0.000 1.281 99 P CA 0.252 63.416 63.100 0.106 0.000 0.826 99 P CB 0.301 32.099 31.700 0.164 0.000 1.237 100 L N -0.063 121.252 121.223 0.154 0.000 2.042 100 L HA -0.136 4.205 4.340 0.002 0.000 0.210 100 L C 2.986 179.922 176.870 0.109 0.000 1.076 100 L CA 1.502 56.435 54.840 0.154 0.000 0.749 100 L CB -0.846 41.282 42.059 0.115 0.000 0.893 100 L HN 0.017 nan 8.230 nan 0.000 0.432 101 R N -0.002 120.528 120.500 0.051 0.000 2.083 101 R HA -0.165 4.176 4.340 0.002 0.000 0.237 101 R C 2.277 178.555 176.300 -0.037 0.000 1.137 101 R CA 2.114 58.223 56.100 0.015 0.000 0.951 101 R CB -0.336 29.962 30.300 -0.003 0.000 0.851 101 R HN 0.213 nan 8.270 nan 0.000 0.434 102 T N -0.074 114.405 114.554 -0.126 0.000 2.720 102 T HA -0.166 4.185 4.350 0.002 0.000 0.268 102 T C 0.771 175.243 174.700 -0.380 0.000 1.037 102 T CA 1.491 63.396 62.100 -0.325 0.000 1.144 102 T CB -0.235 68.299 68.868 -0.556 0.000 0.864 102 T HN 0.344 nan 8.240 nan 0.000 0.444 103 Y N 0.450 120.765 120.300 0.026 0.000 2.470 103 Y HA 0.409 4.960 4.550 0.001 0.000 0.284 103 Y C 1.703 177.633 175.900 0.050 0.000 1.188 103 Y CA -0.622 57.499 58.100 0.034 0.000 1.269 103 Y CB -0.381 38.102 38.460 0.038 0.000 1.094 103 Y HN 0.285 nan 8.280 nan 0.000 0.518 104 G N 0.972 109.854 108.800 0.138 0.000 2.249 104 G HA2 -0.297 3.664 3.960 0.002 0.000 0.273 104 G HA3 -0.297 3.664 3.960 0.002 0.000 0.273 104 G C -0.178 174.825 174.900 0.171 0.000 1.036 104 G CA 0.050 45.223 45.100 0.122 0.000 0.824 104 G HN 0.322 nan 8.290 nan 0.000 0.504 105 L N 1.256 122.598 121.223 0.198 0.000 2.307 105 L HA 0.505 4.846 4.340 0.002 0.000 0.282 105 L C -1.146 175.846 176.870 0.204 0.000 1.051 105 L CA -2.247 52.736 54.840 0.239 0.000 0.804 105 L CB 1.403 43.591 42.059 0.215 0.000 1.197 105 L HN 0.015 nan 8.230 nan 0.000 0.431 106 P HA 0.103 nan 4.420 nan 0.000 0.276 106 P C -0.243 177.201 177.300 0.239 0.000 1.252 106 P CA -0.504 62.734 63.100 0.229 0.000 0.802 106 P CB 1.393 33.259 31.700 0.275 0.000 1.035 107 c N -2.230 116.443 118.600 0.122 0.000 3.626 107 c HA 0.534 5.105 4.570 0.002 0.000 0.276 107 c C -0.040 173.823 174.090 -0.379 0.000 1.694 107 c CA -0.539 55.764 56.329 -0.042 0.000 1.785 107 c CB -1.791 40.611 42.510 -0.182 0.000 3.152 107 c HN 0.568 nan 8.230 nan 0.000 0.571 108 H N -1.031 117.987 119.070 -0.088 0.000 3.012 108 H HA 0.570 5.127 4.556 0.002 0.000 0.367 108 H C -0.366 174.492 175.328 -0.784 0.000 1.211 108 H CA -0.350 55.540 56.048 -0.263 0.000 1.139 108 H CB 0.851 30.501 29.762 -0.187 0.000 1.838 108 H HN 0.262 nan 8.280 nan 0.000 0.550 109 c N 3.358 121.656 118.600 -0.503 0.000 2.649 109 c HA 0.261 4.832 4.570 0.002 0.000 0.377 109 c C -1.545 172.332 174.090 -0.356 0.000 1.321 109 c CA -0.722 55.230 56.329 -0.628 0.000 2.368 109 c CB -0.488 41.925 42.510 -0.161 0.000 2.597 109 c HN 0.604 nan 8.230 nan 0.000 0.678 110 P HA 0.362 nan 4.420 nan 0.000 0.281 110 P C -1.414 175.659 177.300 -0.378 0.000 1.249 110 P CA -0.209 62.748 63.100 -0.238 0.000 0.810 110 P CB 0.511 32.170 31.700 -0.068 0.000 1.008 111 F N 1.332 121.302 119.950 0.034 0.000 2.361 111 F HA 0.275 4.803 4.527 0.002 0.000 0.364 111 F C 1.480 177.337 175.800 0.095 0.000 1.120 111 F CA -0.614 57.396 58.000 0.018 0.000 1.102 111 F CB 1.083 40.021 39.000 -0.103 0.000 1.183 111 F HN 0.214 nan 8.300 nan 0.000 0.476 112 K N 2.958 123.531 120.400 0.288 0.000 2.219 112 K HA 0.180 4.501 4.320 0.002 0.000 0.258 112 K C 0.070 176.845 176.600 0.292 0.000 1.008 112 K CA -0.796 55.632 56.287 0.235 0.000 0.928 112 K CB 0.701 33.303 32.500 0.170 0.000 0.983 112 K HN 0.574 nan 8.250 nan 0.000 0.484 113 E N 0.683 120.993 120.200 0.183 0.000 2.442 113 E HA 0.261 4.612 4.350 0.002 0.000 0.262 113 E C 0.369 177.046 176.600 0.129 0.000 1.004 113 E CA 0.090 56.585 56.400 0.158 0.000 0.928 113 E CB 0.525 30.281 29.700 0.094 0.000 0.937 113 E HN 0.899 nan 8.360 nan 0.000 0.446 114 G N 1.421 110.286 108.800 0.108 0.000 2.362 114 G HA2 0.137 4.098 3.960 0.002 0.000 0.288 114 G HA3 0.137 4.098 3.960 0.002 0.000 0.288 114 G C -1.218 173.632 174.900 -0.083 0.000 1.305 114 G CA -0.479 44.593 45.100 -0.047 0.000 0.910 114 G HN 0.575 nan 8.290 nan 0.000 0.518 115 T N 0.378 114.777 114.554 -0.257 0.000 2.855 115 T HA 0.685 5.036 4.350 0.002 0.000 0.281 115 T C -1.454 173.003 174.700 -0.405 0.000 1.007 115 T CA -0.033 61.968 62.100 -0.165 0.000 1.009 115 T CB 1.203 70.023 68.868 -0.081 0.000 0.983 115 T HN 0.427 nan 8.240 nan 0.000 0.455 116 Y N 0.807 121.107 120.300 0.000 0.000 2.361 116 Y HA 0.543 5.094 4.550 0.002 0.000 0.337 116 Y C 0.282 176.166 175.900 -0.027 0.000 0.965 116 Y CA -0.856 57.243 58.100 -0.001 0.000 1.091 116 Y CB 1.962 40.419 38.460 -0.006 0.000 1.182 116 Y HN 0.525 nan 8.280 nan 0.000 0.450 117 S N 3.838 119.586 115.700 0.080 0.000 2.532 117 S HA 0.581 5.052 4.470 0.002 0.000 0.299 117 S C -1.592 172.974 174.600 -0.056 0.000 1.105 117 S CA -0.627 57.571 58.200 -0.002 0.000 1.018 117 S CB 1.595 64.775 63.200 -0.033 0.000 1.021 117 S HN 0.516 nan 8.310 nan 0.000 0.483 118 L N 4.937 126.091 121.223 -0.115 0.000 2.345 118 L HA 0.603 4.944 4.340 0.002 0.000 0.274 118 L C -2.931 173.752 176.870 -0.312 0.000 0.999 118 L CA -1.830 52.874 54.840 -0.227 0.000 0.849 118 L CB 0.936 42.947 42.059 -0.080 0.000 1.220 118 L HN 0.299 nan 8.230 nan 0.000 0.422 119 P HA 0.116 nan 4.420 nan 0.000 0.272 119 P C -0.980 176.163 177.300 -0.262 0.000 1.230 119 P CA -0.335 62.538 63.100 -0.379 0.000 0.788 119 P CB 0.398 31.823 31.700 -0.458 0.000 0.949 120 K N 1.035 121.357 120.400 -0.131 0.000 2.477 120 K HA 0.108 4.429 4.320 0.002 0.000 0.275 120 K C -0.108 176.460 176.600 -0.055 0.000 1.054 120 K CA 0.945 57.193 56.287 -0.066 0.000 1.135 120 K CB -0.385 32.090 32.500 -0.043 0.000 0.854 120 K HN 0.392 nan 8.250 nan 0.000 0.484 121 S N 2.370 118.051 115.700 -0.032 0.000 2.549 121 S HA 0.198 4.669 4.470 0.002 0.000 0.280 121 S C -0.932 173.524 174.600 -0.241 0.000 1.109 121 S CA -0.889 57.231 58.200 -0.134 0.000 0.905 121 S CB 2.033 65.132 63.200 -0.168 0.000 1.081 121 S HN 0.515 nan 8.310 nan 0.000 0.477 122 E N 0.946 120.931 120.200 -0.358 0.000 2.283 122 E HA 0.603 4.954 4.350 0.002 0.000 0.278 122 E C -1.540 174.727 176.600 -0.556 0.000 1.027 122 E CA -0.080 56.148 56.400 -0.285 0.000 0.843 122 E CB 0.565 30.168 29.700 -0.162 0.000 1.062 122 E HN 0.413 nan 8.360 nan 0.000 0.401 123 F N 1.721 121.656 119.950 -0.025 0.000 2.578 123 F HA 0.357 4.885 4.527 0.002 0.000 0.311 123 F C -0.577 175.207 175.800 -0.027 0.000 1.094 123 F CA -1.148 56.837 58.000 -0.026 0.000 0.923 123 F CB 1.347 40.327 39.000 -0.033 0.000 1.230 123 F HN 0.106 nan 8.300 nan 0.000 0.450 124 V N 3.522 123.530 119.914 0.156 0.000 2.530 124 V HA 0.208 4.329 4.120 0.002 0.000 0.282 124 V C -0.084 176.053 176.094 0.072 0.000 1.048 124 V CA -0.702 61.645 62.300 0.079 0.000 0.997 124 V CB 1.299 33.150 31.823 0.047 0.000 0.987 124 V HN 0.504 nan 8.190 nan 0.000 0.477 125 V N 8.342 128.279 119.914 0.039 0.000 2.521 125 V HA 0.144 4.265 4.120 0.002 0.000 0.286 125 V C -1.803 174.293 176.094 0.004 0.000 1.034 125 V CA -1.187 61.120 62.300 0.011 0.000 1.045 125 V CB 0.667 32.486 31.823 -0.006 0.000 0.974 125 V HN 0.816 nan 8.190 nan 0.000 0.480 126 P HA 0.067 nan 4.420 nan 0.000 0.267 126 P C -0.765 176.530 177.300 -0.009 0.000 1.201 126 P CA -0.228 62.870 63.100 -0.004 0.000 0.775 126 P CB 0.302 31.995 31.700 -0.010 0.000 0.854 127 D N 1.485 121.883 120.400 -0.004 0.000 2.348 127 D HA 0.039 4.680 4.640 0.002 0.000 0.259 127 D C 1.023 177.318 176.300 -0.009 0.000 1.296 127 D CA 0.151 54.148 54.000 -0.005 0.000 0.931 127 D CB -0.152 40.648 40.800 -0.000 0.000 1.067 127 D HN 0.266 nan 8.370 nan 0.000 0.503 128 L N 1.878 123.090 121.223 -0.018 0.000 2.376 128 L HA -0.068 4.273 4.340 0.002 0.000 0.219 128 L C 1.012 177.869 176.870 -0.022 0.000 1.133 128 L CA 0.273 55.099 54.840 -0.024 0.000 0.816 128 L CB -0.427 41.608 42.059 -0.040 0.000 0.933 128 L HN 0.482 nan 8.230 nan 0.000 0.449 129 E N 0.326 120.516 120.200 -0.017 0.000 2.389 129 E HA -0.222 4.129 4.350 0.002 0.000 0.243 129 E C -1.021 175.562 176.600 -0.029 0.000 1.154 129 E CA 0.383 56.774 56.400 -0.014 0.000 0.723 129 E CB -1.186 28.510 29.700 -0.006 0.000 1.261 129 E HN 0.181 nan 8.360 nan 0.000 0.390 130 L N 0.104 121.300 121.223 -0.045 0.000 2.350 130 L HA 0.684 5.025 4.340 0.002 0.000 0.260 130 L C -2.030 174.784 176.870 -0.094 0.000 1.015 130 L CA -1.904 52.885 54.840 -0.085 0.000 0.821 130 L CB 1.396 43.389 42.059 -0.110 0.000 1.370 130 L HN -0.024 nan 8.230 nan 0.000 0.416 131 P HA 0.325 nan 4.420 nan 0.000 0.275 131 P C 0.316 177.522 177.300 -0.158 0.000 1.228 131 P CA -0.266 62.760 63.100 -0.123 0.000 0.786 131 P CB 0.818 32.410 31.700 -0.180 0.000 0.927 132 S N 1.289 116.981 115.700 -0.012 0.000 2.387 132 S HA -0.142 4.329 4.470 0.002 0.000 0.230 132 S C 1.487 176.116 174.600 0.048 0.000 1.035 132 S CA 1.157 59.373 58.200 0.027 0.000 1.014 132 S CB -0.661 62.589 63.200 0.083 0.000 0.836 132 S HN 0.757 nan 8.310 nan 0.000 0.466 133 W N 1.240 122.555 121.300 0.025 0.000 2.421 133 W HA 0.032 4.693 4.660 0.001 0.000 0.270 133 W C 1.137 177.670 176.519 0.022 0.000 1.233 133 W CA 0.417 57.773 57.345 0.019 0.000 1.226 133 W CB -0.736 28.730 29.460 0.010 0.000 1.121 133 W HN 0.267 nan 8.180 nan 0.000 0.579 134 L N 1.084 121.872 121.223 -0.725 0.000 2.249 134 L HA -0.055 4.286 4.340 0.002 0.000 0.207 134 L C 2.731 179.473 176.870 -0.214 0.000 1.090 134 L CA 1.468 55.899 54.840 -0.682 0.000 0.802 134 L CB -0.686 40.830 42.059 -0.905 0.000 0.947 134 L HN -0.164 nan 8.230 nan 0.000 0.453 135 T N -1.174 113.304 114.554 -0.126 0.000 2.737 135 T HA -0.090 4.261 4.350 0.002 0.000 0.265 135 T C 0.905 175.699 174.700 0.155 0.000 1.038 135 T CA 0.850 62.970 62.100 0.033 0.000 1.144 135 T CB -0.272 68.593 68.868 -0.004 0.000 0.866 135 T HN 0.231 nan 8.240 nan 0.000 0.434 136 T N 1.846 116.459 114.554 0.099 0.000 2.934 136 T HA 0.457 4.808 4.350 0.002 0.000 0.306 136 T C 0.572 175.334 174.700 0.102 0.000 1.042 136 T CA 0.577 62.750 62.100 0.121 0.000 1.145 136 T CB 0.291 69.216 68.868 0.096 0.000 0.982 136 T HN 0.678 nan 8.240 nan 0.000 0.544 137 G N 2.974 111.846 108.800 0.120 0.000 2.369 137 G HA2 0.089 4.050 3.960 0.002 0.000 0.295 137 G HA3 0.089 4.050 3.960 0.002 0.000 0.295 137 G C -1.724 173.187 174.900 0.018 0.000 1.298 137 G CA -1.102 43.989 45.100 -0.016 0.000 0.940 137 G HN 0.607 nan 8.290 nan 0.000 0.536 138 N N -0.136 118.476 118.700 -0.147 0.000 2.456 138 N HA 0.706 5.447 4.740 0.002 0.000 0.288 138 N C -1.244 174.221 175.510 -0.076 0.000 1.059 138 N CA 0.060 53.121 53.050 0.019 0.000 0.946 138 N CB 1.324 39.842 38.487 0.051 0.000 1.150 138 N HN 0.446 nan 8.380 nan 0.000 0.479 139 Y N -0.090 120.386 120.300 0.293 0.000 2.605 139 Y HA 0.539 5.090 4.550 0.001 0.000 0.343 139 Y C 0.352 176.437 175.900 0.308 0.000 1.036 139 Y CA -1.063 57.250 58.100 0.354 0.000 1.065 139 Y CB 1.908 40.480 38.460 0.185 0.000 1.288 139 Y HN 0.394 nan 8.280 nan 0.000 0.481 140 R N 1.403 122.118 120.500 0.358 0.000 2.707 140 R HA 0.864 5.205 4.340 0.002 0.000 0.272 140 R C -2.262 174.069 176.300 0.052 0.000 1.011 140 R CA -0.838 55.301 56.100 0.066 0.000 0.893 140 R CB 2.508 32.639 30.300 -0.282 0.000 1.233 140 R HN 0.818 nan 8.270 nan 0.000 0.464 141 I N 0.393 120.968 120.570 0.008 0.000 2.802 141 I HA 0.391 4.562 4.170 0.002 0.000 0.298 141 I C -1.462 174.637 176.117 -0.030 0.000 1.176 141 I CA -0.656 60.646 61.300 0.003 0.000 1.025 141 I CB 2.584 40.601 38.000 0.029 0.000 1.243 141 I HN 0.895 nan 8.210 nan 0.000 0.424 142 E N 5.002 125.177 120.200 -0.040 0.000 2.210 142 E HA 0.460 4.811 4.350 0.002 0.000 0.266 142 E C -1.831 174.740 176.600 -0.048 0.000 0.883 142 E CA -0.499 55.872 56.400 -0.048 0.000 0.761 142 E CB 1.928 31.590 29.700 -0.064 0.000 1.156 142 E HN 0.495 nan 8.360 nan 0.000 0.412 143 S N 3.580 119.251 115.700 -0.048 0.000 2.561 143 S HA 0.489 4.960 4.470 0.002 0.000 0.303 143 S C -1.287 173.274 174.600 -0.067 0.000 1.110 143 S CA -0.556 57.605 58.200 -0.065 0.000 1.034 143 S CB 1.206 64.361 63.200 -0.074 0.000 1.010 143 S HN 0.317 nan 8.310 nan 0.000 0.482 144 V N 5.649 125.518 119.914 -0.074 0.000 2.495 144 V HA 0.586 4.707 4.120 0.002 0.000 0.298 144 V C -0.541 175.508 176.094 -0.074 0.000 1.031 144 V CA -0.804 61.458 62.300 -0.064 0.000 0.871 144 V CB 1.496 33.286 31.823 -0.055 0.000 0.988 144 V HN 0.814 nan 8.190 nan 0.000 0.432 145 L N 5.501 126.685 121.223 -0.066 0.000 2.307 145 L HA 0.873 5.214 4.340 0.002 0.000 0.284 145 L C 0.095 176.946 176.870 -0.032 0.000 1.023 145 L CA 0.620 55.422 54.840 -0.063 0.000 0.810 145 L CB 1.732 43.747 42.059 -0.073 0.000 1.231 145 L HN 0.886 nan 8.230 nan 0.000 0.423 146 S N 2.211 117.900 115.700 -0.020 0.000 2.638 146 S HA 0.843 5.314 4.470 0.002 0.000 0.274 146 S C -0.866 173.737 174.600 0.005 0.000 1.157 146 S CA -0.704 57.491 58.200 -0.008 0.000 0.826 146 S CB 1.632 64.821 63.200 -0.017 0.000 1.139 146 S HN 0.720 nan 8.310 nan 0.000 0.474 147 S N 0.189 115.894 115.700 0.009 0.000 2.720 147 S HA 0.574 5.045 4.470 0.002 0.000 0.278 147 S C -0.271 174.335 174.600 0.010 0.000 1.172 147 S CA 0.032 58.241 58.200 0.016 0.000 1.019 147 S CB 0.350 63.572 63.200 0.036 0.000 1.049 147 S HN 1.680 nan 8.310 nan 0.000 0.483 148 S N 2.989 118.690 115.700 0.002 0.000 3.587 148 S HA -0.179 4.292 4.470 0.002 0.000 0.337 148 S C 1.239 175.840 174.600 0.002 0.000 1.119 148 S CA 1.521 59.724 58.200 0.005 0.000 0.976 148 S CB -1.685 61.525 63.200 0.016 0.000 0.922 148 S HN 2.274 nan 8.310 nan 0.000 0.503 149 G N -0.159 108.638 108.800 -0.005 0.000 2.234 149 G HA2 -0.286 3.675 3.960 0.002 0.000 0.235 149 G HA3 -0.286 3.675 3.960 0.002 0.000 0.235 149 G C -0.140 174.759 174.900 -0.003 0.000 0.997 149 G CA 0.327 45.424 45.100 -0.006 0.000 0.623 149 G HN 0.639 nan 8.290 nan 0.000 0.514 150 K N 1.005 121.406 120.400 0.002 0.000 2.322 150 K HA 0.372 4.693 4.320 0.002 0.000 0.283 150 K C 0.591 177.192 176.600 0.001 0.000 1.042 150 K CA -0.543 55.746 56.287 0.004 0.000 0.958 150 K CB 1.090 33.597 32.500 0.011 0.000 0.984 150 K HN 0.347 nan 8.250 nan 0.000 0.473 151 R N 3.872 124.371 120.500 -0.001 0.000 2.347 151 R HA 0.074 4.415 4.340 0.002 0.000 0.304 151 R C 0.364 176.665 176.300 0.000 0.000 1.072 151 R CA -0.003 56.094 56.100 -0.005 0.000 0.980 151 R CB 0.340 30.635 30.300 -0.008 0.000 0.986 151 R HN 0.693 nan 8.270 nan 0.000 0.448 152 L N 2.935 124.157 121.223 -0.002 0.000 2.467 152 L HA 0.433 4.774 4.340 0.002 0.000 0.213 152 L C 0.998 177.867 176.870 -0.002 0.000 1.053 152 L CA 0.386 55.228 54.840 0.004 0.000 0.847 152 L CB 0.622 42.686 42.059 0.008 0.000 1.075 152 L HN 0.858 nan 8.230 nan 0.000 0.479 153 G N -1.432 107.360 108.800 -0.014 0.000 2.601 153 G HA2 0.455 4.416 3.960 0.002 0.000 0.291 153 G HA3 0.455 4.416 3.960 0.002 0.000 0.291 153 G C -2.288 172.598 174.900 -0.023 0.000 1.456 153 G CA -0.340 44.752 45.100 -0.015 0.000 0.804 153 G HN -0.090 nan 8.290 nan 0.000 0.499 154 c N 1.025 119.617 118.600 -0.014 0.000 2.989 154 c HA 0.744 5.315 4.570 0.002 0.000 0.397 154 c C -1.002 173.091 174.090 0.004 0.000 1.022 154 c CA -0.716 55.602 56.329 -0.018 0.000 1.232 154 c CB -0.229 42.269 42.510 -0.021 0.000 1.638 154 c HN 1.089 nan 8.230 nan 0.000 0.534 155 I N 2.432 123.003 120.570 0.002 0.000 2.730 155 I HA 0.707 4.878 4.170 0.002 0.000 0.298 155 I C -1.033 175.099 176.117 0.024 0.000 1.089 155 I CA -0.682 60.645 61.300 0.045 0.000 1.041 155 I CB 2.057 40.094 38.000 0.062 0.000 1.235 155 I HN 0.531 nan 8.210 nan 0.000 0.423 156 K N 5.509 125.935 120.400 0.042 0.000 2.324 156 K HA 0.744 5.065 4.320 0.002 0.000 0.253 156 K C -1.321 175.296 176.600 0.029 0.000 0.932 156 K CA -0.648 55.636 56.287 -0.004 0.000 0.799 156 K CB 2.860 35.326 32.500 -0.057 0.000 1.154 156 K HN 0.572 nan 8.250 nan 0.000 0.425 157 I N 1.348 121.921 120.570 0.006 0.000 2.730 157 I HA 0.495 4.666 4.170 0.002 0.000 0.298 157 I C -0.906 175.196 176.117 -0.024 0.000 1.089 157 I CA -0.978 60.325 61.300 0.006 0.000 1.041 157 I CB 2.243 40.295 38.000 0.086 0.000 1.235 157 I HN 0.615 nan 8.210 nan 0.000 0.423 158 A N 4.227 127.001 122.820 -0.077 0.000 2.343 158 A HA 0.970 5.291 4.320 0.002 0.000 0.308 158 A C -0.931 176.715 177.584 0.104 0.000 1.092 158 A CA -0.419 51.623 52.037 0.010 0.000 0.751 158 A CB 1.523 20.501 19.000 -0.037 0.000 1.203 158 A HN 0.879 nan 8.150 nan 0.000 0.452 159 A N 1.269 124.238 122.820 0.248 0.000 2.587 159 A HA 0.870 5.191 4.320 0.002 0.000 0.293 159 A C -0.465 177.313 177.584 0.324 0.000 1.087 159 A CA -0.441 51.798 52.037 0.336 0.000 0.692 159 A CB 1.412 20.631 19.000 0.365 0.000 1.291 159 A HN 1.066 nan 8.150 nan 0.000 0.407 160 S N 0.279 116.145 115.700 0.277 0.000 2.513 160 S HA 0.745 5.216 4.470 0.002 0.000 0.299 160 S C -0.734 173.991 174.600 0.208 0.000 1.087 160 S CA -0.461 57.901 58.200 0.271 0.000 1.012 160 S CB 1.097 64.415 63.200 0.197 0.000 1.044 160 S HN 0.557 nan 8.310 nan 0.000 0.485 161 L N 2.241 123.610 121.223 0.243 0.000 2.334 161 L HA 0.640 4.981 4.340 0.002 0.000 0.273 161 L C -0.179 176.772 176.870 0.135 0.000 1.013 161 L CA -0.704 54.221 54.840 0.142 0.000 0.816 161 L CB 1.683 43.796 42.059 0.090 0.000 1.278 161 L HN 0.486 nan 8.230 nan 0.000 0.431 162 K N 1.323 121.774 120.400 0.085 0.000 2.613 162 K HA 0.437 4.758 4.320 0.002 0.000 0.248 162 K C -0.347 176.286 176.600 0.055 0.000 0.959 162 K CA -0.473 55.859 56.287 0.074 0.000 0.855 162 K CB 1.690 34.228 32.500 0.063 0.000 1.143 162 K HN 0.767 nan 8.250 nan 0.000 0.437 163 G N 4.560 113.395 108.800 0.057 0.000 2.398 163 G HA2 0.314 4.275 3.960 0.002 0.000 0.246 163 G HA3 0.314 4.275 3.960 0.002 0.000 0.246 163 G C 0.243 175.169 174.900 0.043 0.000 1.289 163 G CA -0.149 44.976 45.100 0.041 0.000 0.869 163 G HN 0.879 nan 8.290 nan 0.000 0.543 164 I N 0.000 120.590 120.570 0.033 0.000 2.984 164 I HA 0.000 4.171 4.170 0.002 0.000 0.288 164 I CA 0.000 61.320 61.300 0.033 0.000 1.566 164 I CB 0.000 38.024 38.000 0.040 0.000 1.214 164 I HN 0.000 nan 8.210 nan 0.000 0.494