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 3or5_1_A DATA FIRST_RESID 28 DATA SEQUENCE ADARPTPAPS FSGVTVDGKP FSSASLKGKA YIVNFFATWC PPCRSEIPDX DATA SEQUENCE VQVQKTWASR GFTFVGIAVN EQLPNVKNYX KTQGIIYPVX XATPELIRAF DATA SEQUENCE NGYIDGGITG IPTSFVIDAS GNVSGVIVGP RSKADFDRIV KXALG 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 28 A HA 0.000 nan 4.320 nan 0.000 0.244 28 A C 0.000 177.587 177.584 0.004 0.000 1.274 28 A CA 0.000 52.039 52.037 0.004 0.000 0.836 28 A CB 0.000 19.002 19.000 0.003 0.000 0.831 29 D N 0.758 121.162 120.400 0.005 0.000 2.457 29 D HA 0.599 5.239 4.640 0.001 0.000 0.240 29 D C -0.290 176.014 176.300 0.007 0.000 1.041 29 D CA -0.097 53.907 54.000 0.006 0.000 0.861 29 D CB 2.284 43.088 40.800 0.007 0.000 1.394 29 D HN 0.848 nan 8.370 nan 0.000 0.473 30 A N 2.841 125.666 122.820 0.007 0.000 2.736 30 A HA 0.231 4.552 4.320 0.001 0.000 0.335 30 A C 0.107 177.698 177.584 0.011 0.000 1.446 30 A CA -0.677 51.365 52.037 0.008 0.000 1.028 30 A CB 0.056 19.059 19.000 0.006 0.000 1.154 30 A HN 0.251 nan 8.150 nan 0.000 0.507 31 R N 2.740 123.248 120.500 0.014 0.000 2.309 31 R HA 0.260 4.601 4.340 0.001 0.000 0.331 31 R C -2.401 173.913 176.300 0.023 0.000 1.116 31 R CA -1.110 55.002 56.100 0.019 0.000 0.970 31 R CB -0.305 30.008 30.300 0.021 0.000 1.024 31 R HN 0.485 nan 8.270 nan 0.000 0.472 32 P HA 0.210 nan 4.420 nan 0.000 0.274 32 P C -0.470 176.854 177.300 0.039 0.000 1.256 32 P CA -0.362 62.753 63.100 0.024 0.000 0.795 32 P CB 0.734 32.445 31.700 0.020 0.000 1.038 33 T N 1.197 115.776 114.554 0.041 0.000 3.241 33 T HA 0.351 4.702 4.350 0.001 0.000 0.387 33 T C -2.583 172.153 174.700 0.060 0.000 1.451 33 T CA -1.222 60.925 62.100 0.078 0.000 1.363 33 T CB 0.285 69.199 68.868 0.078 0.000 1.074 33 T HN 0.283 nan 8.240 nan 0.000 0.598 34 P HA 0.271 nan 4.420 nan 0.000 0.265 34 P C -0.224 177.127 177.300 0.085 0.000 1.193 34 P CA -0.232 62.907 63.100 0.065 0.000 0.765 34 P CB 0.432 32.171 31.700 0.065 0.000 0.823 35 A N 5.451 128.314 122.820 0.072 0.000 2.425 35 A HA 0.451 4.772 4.320 0.001 0.000 0.242 35 A C -1.836 175.836 177.584 0.145 0.000 1.077 35 A CA -0.823 51.275 52.037 0.101 0.000 0.781 35 A CB -1.150 17.979 19.000 0.216 0.000 1.020 35 A HN 0.440 nan 8.150 nan 0.000 0.494 36 P HA 0.314 nan 4.420 nan 0.000 0.276 36 P C -0.483 176.978 177.300 0.269 0.000 1.252 36 P CA -0.401 62.740 63.100 0.070 0.000 0.802 36 P CB 0.858 32.434 31.700 -0.205 0.000 1.035 37 S N 0.505 116.328 115.700 0.206 0.000 2.537 37 S HA 0.695 5.166 4.470 0.001 0.000 0.275 37 S C -0.266 174.553 174.600 0.365 0.000 1.272 37 S CA -0.256 58.071 58.200 0.212 0.000 1.050 37 S CB -0.507 62.744 63.200 0.086 0.000 0.961 37 S HN 0.466 nan 8.310 nan 0.000 0.496 38 F N -0.365 119.651 119.950 0.110 0.000 2.693 38 F HA 0.822 5.349 4.527 0.001 0.000 0.309 38 F C -0.531 175.378 175.800 0.182 0.000 1.129 38 F CA -0.995 57.103 58.000 0.164 0.000 0.948 38 F CB 1.035 40.200 39.000 0.275 0.000 1.315 38 F HN 0.548 nan 8.300 nan 0.000 0.447 39 S N 0.345 116.200 115.700 0.258 0.000 2.611 39 S HA 1.003 5.474 4.470 0.001 0.000 0.268 39 S C -0.800 173.949 174.600 0.249 0.000 1.156 39 S CA -0.231 58.051 58.200 0.136 0.000 0.817 39 S CB 1.375 64.555 63.200 -0.032 0.000 1.122 39 S HN 2.307 nan 8.310 nan 0.000 0.466 40 G N -0.430 108.507 108.800 0.229 0.000 2.360 40 G HA2 0.478 4.439 3.960 0.001 0.000 0.276 40 G HA3 0.478 4.439 3.960 0.001 0.000 0.276 40 G C -2.090 172.905 174.900 0.159 0.000 1.256 40 G CA 0.026 45.234 45.100 0.180 0.000 0.890 40 G HN 1.386 nan 8.290 nan 0.000 0.486 41 V N 1.281 121.268 119.914 0.122 0.000 2.495 41 V HA 0.661 4.781 4.120 0.001 0.000 0.298 41 V C 0.878 177.026 176.094 0.089 0.000 1.031 41 V CA 0.039 62.396 62.300 0.095 0.000 0.871 41 V CB 1.415 33.276 31.823 0.064 0.000 0.988 41 V HN 1.267 nan 8.190 nan 0.000 0.432 42 T N 1.514 116.118 114.554 0.083 0.000 2.828 42 T HA 0.294 4.645 4.350 0.001 0.000 0.290 42 T C 1.246 175.970 174.700 0.040 0.000 1.019 42 T CA -0.404 61.729 62.100 0.056 0.000 1.031 42 T CB 1.369 70.264 68.868 0.047 0.000 1.001 42 T HN 0.212 nan 8.240 nan 0.000 0.531 43 V N 1.721 121.654 119.914 0.032 0.000 2.469 43 V HA -0.135 3.985 4.120 0.001 0.000 0.251 43 V C 2.112 178.220 176.094 0.023 0.000 1.064 43 V CA 2.282 64.600 62.300 0.030 0.000 1.066 43 V CB -0.898 30.948 31.823 0.038 0.000 0.667 43 V HN 1.055 nan 8.190 nan 0.000 0.461 44 D N -0.217 120.193 120.400 0.016 0.000 2.336 44 D HA 0.215 4.855 4.640 0.001 0.000 0.228 44 D C 1.250 177.559 176.300 0.014 0.000 1.120 44 D CA 0.530 54.535 54.000 0.009 0.000 0.839 44 D CB -0.143 40.653 40.800 -0.006 0.000 0.932 44 D HN 0.448 nan 8.370 nan 0.000 0.509 45 G N 0.513 109.327 108.800 0.023 0.000 2.256 45 G HA2 -0.277 3.683 3.960 0.001 0.000 0.272 45 G HA3 -0.277 3.683 3.960 0.001 0.000 0.272 45 G C -0.217 174.699 174.900 0.027 0.000 1.076 45 G CA -0.021 45.093 45.100 0.025 0.000 0.882 45 G HN 0.462 nan 8.290 nan 0.000 0.497 46 K N 0.169 120.592 120.400 0.039 0.000 2.395 46 K HA 0.650 4.971 4.320 0.001 0.000 0.247 46 K C -2.601 174.038 176.600 0.066 0.000 0.973 46 K CA -2.198 54.116 56.287 0.044 0.000 0.828 46 K CB 2.951 35.479 32.500 0.046 0.000 1.272 46 K HN 0.052 nan 8.250 nan 0.000 0.439 47 P HA 0.197 nan 4.420 nan 0.000 0.284 47 P C -1.315 176.047 177.300 0.103 0.000 1.253 47 P CA -0.229 62.904 63.100 0.055 0.000 0.800 47 P CB 0.464 32.166 31.700 0.003 0.000 0.961 48 F N 1.634 121.560 119.950 -0.040 0.000 2.547 48 F HA 0.557 5.084 4.527 0.000 0.000 0.316 48 F C -1.011 174.716 175.800 -0.121 0.000 1.121 48 F CA -0.398 57.557 58.000 -0.075 0.000 0.911 48 F CB 2.003 40.971 39.000 -0.053 0.000 1.179 48 F HN 0.267 nan 8.300 nan 0.000 0.443 49 S N 2.766 117.679 115.700 -1.311 0.000 2.538 49 S HA 0.362 4.832 4.470 0.001 0.000 0.288 49 S C 0.551 174.288 174.600 -1.437 0.000 1.108 49 S CA -0.009 57.537 58.200 -1.089 0.000 0.971 49 S CB 1.464 64.340 63.200 -0.539 0.000 1.041 49 S HN 0.887 nan 8.310 nan 0.000 0.483 50 S N 3.837 118.859 115.700 -1.131 0.000 2.442 50 S HA -0.060 4.410 4.470 0.001 0.000 0.236 50 S C 1.970 176.282 174.600 -0.481 0.000 1.007 50 S CA 0.938 58.632 58.200 -0.843 0.000 0.965 50 S CB -0.678 62.066 63.200 -0.759 0.000 0.773 50 S HN 1.005 nan 8.310 nan 0.000 0.504 51 A N 2.278 124.860 122.820 -0.397 0.000 2.024 51 A HA -0.083 4.237 4.320 0.001 0.000 0.220 51 A C 2.479 179.920 177.584 -0.238 0.000 1.164 51 A CA 1.923 53.812 52.037 -0.247 0.000 0.643 51 A CB -1.252 17.628 19.000 -0.199 0.000 0.806 51 A HN 0.891 nan 8.150 nan 0.000 0.451 52 S N -0.558 114.940 115.700 -0.337 0.000 2.481 52 S HA 0.062 4.533 4.470 0.001 0.000 0.231 52 S C 1.349 175.830 174.600 -0.198 0.000 0.996 52 S CA 0.971 59.016 58.200 -0.259 0.000 0.942 52 S CB -0.443 62.570 63.200 -0.311 0.000 0.768 52 S HN 0.473 nan 8.310 nan 0.000 0.520 53 L N 0.713 121.795 121.223 -0.235 0.000 2.628 53 L HA 0.297 4.638 4.340 0.001 0.000 0.229 53 L C 1.056 177.917 176.870 -0.015 0.000 1.137 53 L CA -0.179 54.566 54.840 -0.158 0.000 0.909 53 L CB -0.234 41.594 42.059 -0.385 0.000 1.137 53 L HN 0.254 nan 8.230 nan 0.000 0.470 54 K N 1.383 121.764 120.400 -0.031 0.000 2.472 54 K HA 0.072 4.392 4.320 0.001 0.000 0.280 54 K C 1.133 177.754 176.600 0.036 0.000 1.028 54 K CA 1.019 57.316 56.287 0.017 0.000 1.045 54 K CB 0.331 32.826 32.500 -0.009 0.000 0.902 54 K HN 0.292 nan 8.250 nan 0.000 0.478 55 G N 3.370 112.208 108.800 0.062 0.000 2.179 55 G HA2 -0.275 3.686 3.960 0.001 0.000 0.260 55 G HA3 -0.275 3.686 3.960 0.001 0.000 0.260 55 G C -0.259 174.686 174.900 0.076 0.000 0.977 55 G CA 0.343 45.478 45.100 0.058 0.000 0.641 55 G HN 0.605 nan 8.290 nan 0.000 0.533 56 K N 0.537 121.001 120.400 0.107 0.000 2.138 56 K HA 0.715 5.036 4.320 0.001 0.000 0.263 56 K C 0.471 177.188 176.600 0.194 0.000 0.965 56 K CA -0.043 56.322 56.287 0.130 0.000 0.868 56 K CB 1.852 34.410 32.500 0.096 0.000 1.083 56 K HN 0.413 nan 8.250 nan 0.000 0.443 57 A N 2.529 125.443 122.820 0.156 0.000 2.322 57 A HA 0.524 4.844 4.320 0.001 0.000 0.269 57 A C -0.949 176.743 177.584 0.180 0.000 1.094 57 A CA -0.153 51.965 52.037 0.135 0.000 0.807 57 A CB -0.045 19.033 19.000 0.129 0.000 1.047 57 A HN 0.745 nan 8.150 nan 0.000 0.487 58 Y N -1.792 118.500 120.300 -0.014 0.000 2.656 58 Y HA 0.748 5.298 4.550 0.001 0.000 0.334 58 Y C -1.236 174.637 175.900 -0.045 0.000 1.179 58 Y CA -1.412 56.533 58.100 -0.258 0.000 1.050 58 Y CB 1.121 39.459 38.460 -0.203 0.000 1.308 58 Y HN 0.448 nan 8.280 nan 0.000 0.456 59 I N 2.596 123.173 120.570 0.012 0.000 2.466 59 I HA 0.471 4.642 4.170 0.001 0.000 0.289 59 I C -1.130 175.094 176.117 0.179 0.000 1.026 59 I CA -1.204 60.164 61.300 0.114 0.000 1.078 59 I CB 2.125 40.220 38.000 0.159 0.000 1.249 59 I HN 0.489 nan 8.210 nan 0.000 0.429 60 V N 5.317 125.341 119.914 0.184 0.000 2.370 60 V HA 0.292 4.413 4.120 0.001 0.000 0.279 60 V C -0.180 175.955 176.094 0.068 0.000 1.029 60 V CA -0.562 61.759 62.300 0.036 0.000 0.870 60 V CB 1.435 33.120 31.823 -0.229 0.000 0.984 60 V HN 0.686 nan 8.190 nan 0.000 0.451 61 N N 4.298 122.993 118.700 -0.007 0.000 2.476 61 N HA 0.430 5.171 4.740 0.001 0.000 0.257 61 N C -1.181 174.376 175.510 0.078 0.000 0.970 61 N CA -0.372 52.727 53.050 0.083 0.000 0.938 61 N CB 0.697 39.180 38.487 -0.006 0.000 1.144 61 N HN 0.404 nan 8.380 nan 0.000 0.500 62 F N 4.830 124.865 119.950 0.141 0.000 2.424 62 F HA 0.416 4.943 4.527 0.001 0.000 0.356 62 F C 0.046 175.936 175.800 0.150 0.000 1.110 62 F CA -0.402 57.673 58.000 0.125 0.000 1.161 62 F CB 0.336 39.382 39.000 0.078 0.000 1.115 62 F HN 0.397 nan 8.300 nan 0.000 0.507 63 F N 1.342 121.296 119.950 0.007 0.000 2.685 63 F HA 0.936 5.463 4.527 0.000 0.000 0.315 63 F C -1.456 174.205 175.800 -0.232 0.000 1.126 63 F CA -1.470 56.464 58.000 -0.110 0.000 0.950 63 F CB 1.242 40.176 39.000 -0.109 0.000 1.360 63 F HN 0.445 nan 8.300 nan 0.000 0.469 64 A N 0.465 122.986 122.820 -0.498 0.000 2.435 64 A HA 0.546 4.867 4.320 0.001 0.000 0.304 64 A C 0.393 177.623 177.584 -0.590 0.000 1.064 64 A CA -0.116 51.411 52.037 -0.850 0.000 0.727 64 A CB 1.238 19.306 19.000 -1.554 0.000 1.284 64 A HN 1.263 nan 8.150 nan 0.000 0.415 65 T N -1.591 112.664 114.554 -0.497 0.000 3.055 65 T HA -0.089 4.262 4.350 0.001 0.000 0.265 65 T C 1.184 175.665 174.700 -0.365 0.000 1.111 65 T CA 1.484 63.263 62.100 -0.536 0.000 1.118 65 T CB -0.374 68.095 68.868 -0.665 0.000 0.909 65 T HN 0.915 nan 8.240 nan 0.000 0.501 66 W N 0.379 121.586 121.300 -0.155 0.000 3.047 66 W HA 0.374 5.034 4.660 0.000 0.000 0.250 66 W C 0.513 176.996 176.519 -0.060 0.000 1.314 66 W CA -0.976 56.310 57.345 -0.097 0.000 1.540 66 W CB -1.007 28.413 29.460 -0.067 0.000 1.127 66 W HN 0.245 nan 8.180 nan 0.000 0.679 67 C N 5.132 124.309 119.300 -0.204 0.000 2.373 67 C HA 0.256 4.716 4.460 0.001 0.000 0.354 67 C C -0.438 174.542 174.990 -0.017 0.000 1.249 67 C CA -1.770 57.178 59.018 -0.115 0.000 1.784 67 C CB 0.358 27.761 27.740 -0.561 0.000 2.408 67 C HN -0.070 nan 8.230 nan 0.000 0.542 68 P HA -0.078 nan 4.420 nan 0.000 0.215 68 P C -1.371 175.948 177.300 0.033 0.000 1.153 68 P CA 1.903 65.035 63.100 0.053 0.000 0.853 68 P CB -0.665 31.077 31.700 0.070 0.000 0.788 69 P HA -0.107 nan 4.420 nan 0.000 0.218 69 P C 1.036 178.350 177.300 0.023 0.000 1.149 69 P CA 1.233 64.349 63.100 0.027 0.000 0.817 69 P CB -0.630 31.084 31.700 0.024 0.000 0.785 70 C N -0.091 119.208 119.300 -0.002 0.000 2.425 70 C HA -0.018 4.442 4.460 0.001 0.000 0.277 70 C C 2.811 177.813 174.990 0.020 0.000 1.280 70 C CA 0.554 59.574 59.018 0.003 0.000 1.744 70 C CB -1.628 26.107 27.740 -0.008 0.000 1.989 70 C HN 0.265 nan 8.230 nan 0.000 0.491 71 R N 0.520 121.031 120.500 0.018 0.000 2.148 71 R HA -0.098 4.243 4.340 0.001 0.000 0.227 71 R C 2.410 178.767 176.300 0.095 0.000 1.103 71 R CA 1.307 57.459 56.100 0.086 0.000 0.983 71 R CB -0.376 29.962 30.300 0.063 0.000 0.874 71 R HN 0.496 nan 8.270 nan 0.000 0.451 72 S N 1.019 116.755 115.700 0.061 0.000 2.395 72 S HA -0.129 4.341 4.470 0.001 0.000 0.225 72 S C 1.855 176.489 174.600 0.056 0.000 1.027 72 S CA 1.303 59.537 58.200 0.056 0.000 0.965 72 S CB 0.148 63.377 63.200 0.049 0.000 0.812 72 S HN 0.529 nan 8.310 nan 0.000 0.482 73 E N 0.092 120.325 120.200 0.054 0.000 2.216 73 E HA 0.089 4.439 4.350 0.001 0.000 0.192 73 E C 1.975 178.554 176.600 -0.034 0.000 0.973 73 E CA 0.375 56.813 56.400 0.064 0.000 0.851 73 E CB -0.452 29.331 29.700 0.138 0.000 0.804 73 E HN 0.504 nan 8.360 nan 0.000 0.477 74 I N 1.839 122.379 120.570 -0.049 0.000 2.264 74 I HA -0.156 4.014 4.170 0.001 0.000 0.248 74 I C -0.538 175.505 176.117 -0.123 0.000 1.111 74 I CA 0.930 62.152 61.300 -0.130 0.000 1.382 74 I CB -0.882 37.084 38.000 -0.057 0.000 1.060 74 I HN 0.140 nan 8.210 nan 0.000 0.418 75 P HA -0.079 nan 4.420 nan 0.000 0.218 75 P C 0.271 177.541 177.300 -0.051 0.000 1.149 75 P CA 1.179 64.240 63.100 -0.065 0.000 0.817 75 P CB -0.098 31.583 31.700 -0.031 0.000 0.785 79 Q N 1.131 120.961 119.800 0.050 0.000 2.084 79 Q HA -0.110 4.230 4.340 0.001 0.000 0.202 79 Q C 1.942 178.028 176.000 0.144 0.000 0.978 79 Q CA 2.642 58.491 55.803 0.076 0.000 0.844 79 Q CB -0.352 28.420 28.738 0.056 0.000 0.898 79 Q HN 0.529 nan 8.270 nan 0.000 0.426 80 V N 0.478 120.513 119.914 0.202 0.000 2.343 80 V HA -0.279 3.841 4.120 0.001 0.000 0.247 80 V C 2.317 178.695 176.094 0.472 0.000 1.051 80 V CA 2.003 64.512 62.300 0.347 0.000 1.036 80 V CB -0.697 31.351 31.823 0.376 0.000 0.654 80 V HN 0.438 nan 8.190 nan 0.000 0.451 81 Q N 0.679 120.781 119.800 0.503 0.000 2.112 81 Q HA -0.242 4.099 4.340 0.001 0.000 0.206 81 Q C 2.146 178.345 176.000 0.331 0.000 0.987 81 Q CA 1.996 58.108 55.803 0.516 0.000 0.858 81 Q CB -0.294 28.745 28.738 0.501 0.000 0.905 81 Q HN 0.588 nan 8.270 nan 0.000 0.420 82 K N -1.042 119.487 120.400 0.215 0.000 2.097 82 K HA -0.082 4.238 4.320 0.001 0.000 0.206 82 K C 2.135 178.769 176.600 0.057 0.000 1.049 82 K CA 1.590 57.945 56.287 0.114 0.000 0.933 82 K CB -0.133 32.407 32.500 0.065 0.000 0.717 82 K HN 0.245 nan 8.250 nan 0.000 0.442 83 T N -0.252 114.315 114.554 0.021 0.000 2.788 83 T HA -0.144 4.206 4.350 0.001 0.000 0.268 83 T C 0.912 175.413 174.700 -0.332 0.000 1.044 83 T CA 1.323 63.281 62.100 -0.237 0.000 1.139 83 T CB -0.128 68.514 68.868 -0.377 0.000 0.867 83 T HN 0.413 nan 8.240 nan 0.000 0.454 84 W N 0.105 121.469 121.300 0.106 0.000 3.008 84 W HA 0.633 5.293 4.660 0.001 0.000 0.355 84 W C 2.114 178.740 176.519 0.179 0.000 1.095 84 W CA -0.360 57.063 57.345 0.131 0.000 1.738 84 W CB -0.038 29.487 29.460 0.109 0.000 1.091 84 W HN 0.118 nan 8.180 nan 0.000 0.574 85 A N -0.003 123.001 122.820 0.308 0.000 1.978 85 A HA -0.163 4.158 4.320 0.001 0.000 0.220 85 A C 1.796 179.479 177.584 0.165 0.000 1.170 85 A CA 1.985 54.157 52.037 0.225 0.000 0.636 85 A CB -0.531 18.564 19.000 0.159 0.000 0.810 85 A HN 0.083 nan 8.150 nan 0.000 0.448 86 S N -1.223 114.561 115.700 0.141 0.000 2.574 86 S HA 0.260 4.730 4.470 0.001 0.000 0.242 86 S C 0.756 175.433 174.600 0.128 0.000 0.982 86 S CA -0.361 57.902 58.200 0.104 0.000 0.977 86 S CB 0.121 63.357 63.200 0.060 0.000 0.814 86 S HN 0.556 nan 8.310 nan 0.000 0.464 87 R N 0.584 121.213 120.500 0.216 0.000 2.659 87 R HA 0.304 4.644 4.340 0.001 0.000 0.418 87 R C 0.871 177.347 176.300 0.293 0.000 1.076 87 R CA 0.101 56.361 56.100 0.267 0.000 1.093 87 R CB 0.739 31.266 30.300 0.379 0.000 1.400 87 R HN 0.327 nan 8.270 nan 0.000 0.583 88 G N 1.245 110.177 108.800 0.222 0.000 2.130 88 G HA2 -0.287 3.674 3.960 0.001 0.000 0.216 88 G HA3 -0.287 3.674 3.960 0.001 0.000 0.216 88 G C -0.388 174.632 174.900 0.200 0.000 0.999 88 G CA -0.066 45.137 45.100 0.172 0.000 0.686 88 G HN 0.337 nan 8.290 nan 0.000 0.515 89 F N 0.483 120.479 119.950 0.076 0.000 2.588 89 F HA 0.803 5.330 4.527 0.001 0.000 0.310 89 F C -0.473 175.333 175.800 0.009 0.000 1.082 89 F CA -0.094 57.905 58.000 -0.002 0.000 0.929 89 F CB 2.442 41.374 39.000 -0.112 0.000 1.254 89 F HN 0.238 nan 8.300 nan 0.000 0.455 90 T N 4.611 118.297 114.554 -1.447 0.000 2.923 90 T HA 0.542 4.893 4.350 0.001 0.000 0.311 90 T C -1.312 172.533 174.700 -1.424 0.000 1.183 90 T CA -0.355 61.077 62.100 -1.114 0.000 1.020 90 T CB 0.599 69.249 68.868 -0.364 0.000 1.165 90 T HN 0.395 nan 8.240 nan 0.000 0.482 91 F N 2.045 121.517 119.950 -0.798 0.000 2.406 91 F HA 0.633 5.160 4.527 0.001 0.000 0.327 91 F C 0.428 175.948 175.800 -0.465 0.000 1.153 91 F CA -0.181 57.420 58.000 -0.665 0.000 1.218 91 F CB 1.115 39.403 39.000 -1.187 0.000 1.215 91 F HN 0.193 nan 8.300 nan 0.000 0.570 92 V N 1.208 121.057 119.914 -0.107 0.000 2.623 92 V HA 0.633 4.753 4.120 0.001 0.000 0.304 92 V C 0.006 176.071 176.094 -0.048 0.000 1.054 92 V CA -0.902 61.347 62.300 -0.086 0.000 0.882 92 V CB 1.620 33.360 31.823 -0.139 0.000 1.002 92 V HN 0.899 nan 8.190 nan 0.000 0.424 93 G N 4.119 112.974 108.800 0.091 0.000 2.371 93 G HA2 0.770 4.730 3.960 0.001 0.000 0.326 93 G HA3 0.770 4.730 3.960 0.001 0.000 0.326 93 G C -0.961 174.016 174.900 0.128 0.000 1.127 93 G CA -0.492 44.716 45.100 0.180 0.000 0.885 93 G HN 0.607 nan 8.290 nan 0.000 0.477 94 I N 1.671 122.238 120.570 -0.004 0.000 2.439 94 I HA 0.405 4.576 4.170 0.001 0.000 0.285 94 I C 0.319 176.238 176.117 -0.330 0.000 1.021 94 I CA -0.805 60.330 61.300 -0.275 0.000 1.091 94 I CB 2.052 39.569 38.000 -0.805 0.000 1.242 94 I HN 0.546 nan 8.210 nan 0.000 0.439 95 A N 7.144 129.715 122.820 -0.414 0.000 2.276 95 A HA 0.667 4.987 4.320 0.001 0.000 0.300 95 A C -0.146 177.210 177.584 -0.381 0.000 1.235 95 A CA -0.452 51.086 52.037 -0.832 0.000 0.867 95 A CB 0.530 19.123 19.000 -0.679 0.000 1.137 95 A HN 0.567 nan 8.150 nan 0.000 0.527 96 V N 1.103 120.818 119.914 -0.332 0.000 2.732 96 V HA 0.501 4.622 4.120 0.001 0.000 0.310 96 V C 0.431 176.496 176.094 -0.049 0.000 1.053 96 V CA -0.845 61.402 62.300 -0.087 0.000 0.957 96 V CB 1.137 32.982 31.823 0.036 0.000 1.018 96 V HN 0.978 nan 8.190 nan 0.000 0.452 97 N N 0.782 119.525 118.700 0.071 0.000 2.721 97 N HA -0.164 4.577 4.740 0.001 0.000 0.249 97 N C -0.036 175.634 175.510 0.267 0.000 1.072 97 N CA 0.984 54.157 53.050 0.204 0.000 0.710 97 N CB -0.417 38.305 38.487 0.391 0.000 0.993 97 N HN 0.890 nan 8.380 nan 0.000 0.547 98 E N 0.383 120.646 120.200 0.105 0.000 2.355 98 E HA 0.437 4.788 4.350 0.001 0.000 0.261 98 E C -0.301 176.334 176.600 0.059 0.000 0.943 98 E CA -0.359 56.091 56.400 0.084 0.000 0.806 98 E CB 1.417 31.069 29.700 -0.080 0.000 1.286 98 E HN 0.148 nan 8.360 nan 0.000 0.424 99 Q N 0.959 120.793 119.800 0.057 0.000 2.356 99 Q HA 0.229 4.570 4.340 0.001 0.000 0.270 99 Q C 0.729 176.750 176.000 0.034 0.000 1.058 99 Q CA -0.463 55.365 55.803 0.041 0.000 0.802 99 Q CB 2.493 31.258 28.738 0.045 0.000 1.303 99 Q HN 0.331 nan 8.270 nan 0.000 0.444 100 L N 5.057 126.297 121.223 0.029 0.000 2.013 100 L HA -0.143 4.197 4.340 0.001 0.000 0.212 100 L C -0.866 176.027 176.870 0.038 0.000 1.073 100 L CA 2.349 57.207 54.840 0.030 0.000 0.753 100 L CB -0.784 41.291 42.059 0.026 0.000 0.890 100 L HN 0.627 nan 8.230 nan 0.000 0.432 101 P HA -0.135 nan 4.420 nan 0.000 0.218 101 P C 1.050 178.384 177.300 0.057 0.000 1.149 101 P CA 1.480 64.605 63.100 0.041 0.000 0.817 101 P CB -0.209 31.512 31.700 0.035 0.000 0.785 102 N N -0.041 118.697 118.700 0.063 0.000 2.171 102 N HA -0.098 4.642 4.740 0.001 0.000 0.184 102 N C 1.693 177.268 175.510 0.109 0.000 1.021 102 N CA 0.956 54.055 53.050 0.083 0.000 0.854 102 N CB -0.848 37.688 38.487 0.082 0.000 0.994 102 N HN -0.158 nan 8.380 nan 0.000 0.426 103 V N 0.511 120.480 119.914 0.091 0.000 2.358 103 V HA -0.152 3.969 4.120 0.001 0.000 0.246 103 V C 2.301 178.482 176.094 0.146 0.000 1.047 103 V CA 1.574 63.954 62.300 0.134 0.000 1.035 103 V CB -0.541 31.329 31.823 0.077 0.000 0.658 103 V HN 0.327 nan 8.190 nan 0.000 0.452 104 K N 1.015 121.467 120.400 0.088 0.000 2.057 104 K HA -0.210 4.111 4.320 0.001 0.000 0.207 104 K C 1.917 178.553 176.600 0.059 0.000 1.049 104 K CA 2.026 58.348 56.287 0.059 0.000 0.931 104 K CB -0.410 32.114 32.500 0.039 0.000 0.714 104 K HN 0.422 nan 8.250 nan 0.000 0.440 105 N N -0.909 117.839 118.700 0.080 0.000 2.188 105 N HA -0.137 4.604 4.740 0.001 0.000 0.184 105 N C 0.237 175.809 175.510 0.103 0.000 1.018 105 N CA 0.576 53.671 53.050 0.075 0.000 0.858 105 N CB -0.189 38.345 38.487 0.079 0.000 0.989 105 N HN 0.242 nan 8.380 nan 0.000 0.426 109 T N -0.067 114.411 114.554 -0.126 0.000 2.833 109 T HA -0.080 4.270 4.350 0.001 0.000 0.269 109 T C 1.435 176.012 174.700 -0.205 0.000 1.054 109 T CA 1.068 63.090 62.100 -0.130 0.000 1.135 109 T CB -0.017 68.809 68.868 -0.071 0.000 0.869 109 T HN 0.201 nan 8.240 nan 0.000 0.466 110 Q N 0.816 120.401 119.800 -0.359 0.000 2.319 110 Q HA 0.292 4.632 4.340 0.001 0.000 0.202 110 Q C 1.528 177.360 176.000 -0.281 0.000 0.896 110 Q CA 0.560 56.132 55.803 -0.385 0.000 0.942 110 Q CB 0.171 28.502 28.738 -0.679 0.000 1.083 110 Q HN 0.783 nan 8.270 nan 0.000 0.510 111 G N 2.411 111.067 108.800 -0.239 0.000 2.338 111 G HA2 -0.267 3.694 3.960 0.001 0.000 0.296 111 G HA3 -0.267 3.694 3.960 0.001 0.000 0.296 111 G C -0.005 174.760 174.900 -0.225 0.000 1.040 111 G CA -0.030 44.959 45.100 -0.185 0.000 1.004 111 G HN 0.350 nan 8.290 nan 0.000 0.509 112 I N 0.453 120.832 120.570 -0.318 0.000 2.517 112 I HA 0.181 4.351 4.170 0.001 0.000 0.285 112 I C 1.760 177.639 176.117 -0.396 0.000 1.106 112 I CA 0.043 61.057 61.300 -0.477 0.000 1.402 112 I CB 0.583 38.208 38.000 -0.625 0.000 1.399 112 I HN 0.376 nan 8.210 nan 0.000 0.535 113 I N 4.512 124.884 120.570 -0.330 0.000 3.974 113 I HA 0.192 4.363 4.170 0.001 0.000 0.334 113 I C -0.172 175.931 176.117 -0.025 0.000 1.437 113 I CA -0.518 60.704 61.300 -0.129 0.000 1.113 113 I CB -0.221 37.767 38.000 -0.020 0.000 1.063 113 I HN 0.377 nan 8.210 nan 0.000 0.400 114 Y N -0.751 119.533 120.300 -0.027 0.000 2.567 114 Y HA 0.911 5.462 4.550 0.001 0.000 0.333 114 Y C -2.916 172.954 175.900 -0.051 0.000 1.106 114 Y CA -3.901 54.189 58.100 -0.017 0.000 1.157 114 Y CB -0.614 37.858 38.460 0.019 0.000 1.277 114 Y HN -0.224 nan 8.280 nan 0.000 0.490 115 P HA 0.227 nan 4.420 nan 0.000 0.271 115 P C -0.819 176.484 177.300 0.004 0.000 1.216 115 P CA 0.022 63.126 63.100 0.007 0.000 0.771 115 P CB 1.147 32.765 31.700 -0.136 0.000 0.864 120 T N -0.848 113.768 114.554 0.102 0.000 2.916 120 T HA 0.768 5.118 4.350 0.001 0.000 0.292 120 T C -2.409 172.355 174.700 0.106 0.000 1.064 120 T CA -1.804 60.351 62.100 0.093 0.000 1.011 120 T CB 1.776 70.701 68.868 0.095 0.000 1.152 120 T HN 0.169 nan 8.240 nan 0.000 0.510 121 P HA -0.060 nan 4.420 nan 0.000 0.218 121 P C 1.324 178.672 177.300 0.080 0.000 1.148 121 P CA 0.913 64.056 63.100 0.073 0.000 0.822 121 P CB 0.176 31.905 31.700 0.050 0.000 0.784 122 E N -0.208 120.044 120.200 0.086 0.000 2.106 122 E HA -0.147 4.204 4.350 0.001 0.000 0.192 122 E C 1.852 178.529 176.600 0.129 0.000 0.984 122 E CA 0.831 57.285 56.400 0.089 0.000 0.806 122 E CB -0.495 29.261 29.700 0.093 0.000 0.750 122 E HN 0.165 nan 8.360 nan 0.000 0.458 123 L N 0.487 121.817 121.223 0.177 0.000 2.093 123 L HA -0.133 4.208 4.340 0.001 0.000 0.208 123 L C 2.481 179.566 176.870 0.358 0.000 1.085 123 L CA 0.735 55.729 54.840 0.257 0.000 0.755 123 L CB -0.233 41.965 42.059 0.232 0.000 0.904 123 L HN 0.243 nan 8.230 nan 0.000 0.435 124 I N -0.604 120.136 120.570 0.285 0.000 2.252 124 I HA -0.251 3.920 4.170 0.001 0.000 0.245 124 I C 2.654 178.818 176.117 0.080 0.000 1.102 124 I CA 1.173 62.597 61.300 0.208 0.000 1.385 124 I CB -0.252 37.818 38.000 0.117 0.000 1.064 124 I HN 0.174 nan 8.210 nan 0.000 0.414 125 R N 0.665 121.196 120.500 0.053 0.000 2.148 125 R HA -0.047 4.294 4.340 0.001 0.000 0.227 125 R C 2.403 178.652 176.300 -0.086 0.000 1.103 125 R CA 1.082 57.167 56.100 -0.024 0.000 0.983 125 R CB -0.333 29.957 30.300 -0.017 0.000 0.874 125 R HN 0.342 nan 8.270 nan 0.000 0.451 126 A N 0.371 123.157 122.820 -0.057 0.000 1.978 126 A HA -0.154 4.166 4.320 0.001 0.000 0.220 126 A C 1.510 178.747 177.584 -0.578 0.000 1.170 126 A CA 1.372 53.255 52.037 -0.257 0.000 0.636 126 A CB -0.295 18.566 19.000 -0.233 0.000 0.810 126 A HN 0.256 nan 8.150 nan 0.000 0.448 127 F N -1.440 118.400 119.950 -0.184 0.000 2.717 127 F HA 0.158 4.686 4.527 0.001 0.000 0.297 127 F C 1.929 177.499 175.800 -0.383 0.000 1.113 127 F CA 0.025 57.809 58.000 -0.360 0.000 1.319 127 F CB -0.082 38.524 39.000 -0.656 0.000 1.097 127 F HN 0.077 nan 8.300 nan 0.000 0.595 128 N N 0.830 119.443 118.700 -0.146 0.000 2.137 128 N HA -0.147 4.593 4.740 0.001 0.000 0.190 128 N C 2.217 177.650 175.510 -0.128 0.000 1.017 128 N CA 1.434 54.422 53.050 -0.104 0.000 0.859 128 N CB -0.711 37.717 38.487 -0.099 0.000 1.002 128 N HN 0.341 nan 8.380 nan 0.000 0.428 129 G N -1.446 107.170 108.800 -0.307 0.000 2.498 129 G HA2 -0.204 3.756 3.960 0.001 0.000 0.219 129 G HA3 -0.204 3.756 3.960 0.001 0.000 0.219 129 G C 0.758 175.476 174.900 -0.303 0.000 1.119 129 G CA 0.341 45.232 45.100 -0.349 0.000 0.766 129 G HN 0.368 nan 8.290 nan 0.000 0.552 130 Y N -0.496 119.815 120.300 0.017 0.000 2.490 130 Y HA 0.437 4.988 4.550 0.001 0.000 0.281 130 Y C 0.790 176.802 175.900 0.186 0.000 1.174 130 Y CA -0.658 57.513 58.100 0.118 0.000 1.295 130 Y CB 0.147 38.722 38.460 0.192 0.000 1.062 130 Y HN 0.122 nan 8.280 nan 0.000 0.522 131 I N -0.178 120.541 120.570 0.249 0.000 2.569 131 I HA 0.255 4.425 4.170 0.001 0.000 0.290 131 I C -1.070 175.098 176.117 0.085 0.000 1.088 131 I CA -1.114 60.294 61.300 0.181 0.000 1.047 131 I CB 1.514 39.638 38.000 0.206 0.000 1.237 131 I HN -0.190 nan 8.210 nan 0.000 0.421 132 D N 5.065 125.501 120.400 0.060 0.000 2.458 132 D HA 0.407 5.047 4.640 0.001 0.000 0.243 132 D C 1.097 177.411 176.300 0.023 0.000 1.146 132 D CA 1.899 55.917 54.000 0.031 0.000 0.877 132 D CB 0.852 41.667 40.800 0.025 0.000 1.176 132 D HN 0.898 nan 8.370 nan 0.000 0.461 133 G N 2.018 110.825 108.800 0.011 0.000 2.225 133 G HA2 -0.052 3.908 3.960 0.001 0.000 0.254 133 G HA3 -0.052 3.908 3.960 0.001 0.000 0.254 133 G C 0.903 175.806 174.900 0.005 0.000 0.988 133 G CA 0.270 45.375 45.100 0.007 0.000 0.625 133 G HN 1.637 nan 8.290 nan 0.000 0.527 134 G N -0.628 108.179 108.800 0.011 0.000 2.741 134 G HA2 -0.018 3.943 3.960 0.001 0.000 0.222 134 G HA3 -0.018 3.943 3.960 0.001 0.000 0.222 134 G C -0.013 174.894 174.900 0.013 0.000 1.364 134 G CA -0.219 44.884 45.100 0.005 0.000 0.866 134 G HN 1.313 nan 8.290 nan 0.000 0.555 135 I N 1.756 122.314 120.570 -0.021 0.000 2.421 135 I HA 0.322 4.492 4.170 0.001 0.000 0.291 135 I C 1.605 177.704 176.117 -0.030 0.000 1.089 135 I CA 0.790 62.061 61.300 -0.049 0.000 1.354 135 I CB 0.813 38.691 38.000 -0.203 0.000 1.413 135 I HN 0.800 nan 8.210 nan 0.000 0.513 136 T N 0.633 115.182 114.554 -0.008 0.000 3.058 136 T HA 0.327 4.677 4.350 0.001 0.000 0.278 136 T C 0.408 175.120 174.700 0.020 0.000 0.974 136 T CA -0.266 61.840 62.100 0.009 0.000 0.893 136 T CB 0.531 69.406 68.868 0.011 0.000 1.138 136 T HN 0.593 nan 8.240 nan 0.000 0.529 137 G N 1.590 110.397 108.800 0.012 0.000 2.619 137 G HA2 0.732 4.693 3.960 0.001 0.000 0.296 137 G HA3 0.732 4.693 3.960 0.001 0.000 0.296 137 G C -1.183 173.727 174.900 0.017 0.000 1.334 137 G CA -1.267 43.845 45.100 0.020 0.000 0.934 137 G HN 0.632 nan 8.290 nan 0.000 0.476 138 I N -0.928 119.651 120.570 0.015 0.000 2.689 138 I HA 0.695 4.865 4.170 0.001 0.000 0.299 138 I C -2.441 173.675 176.117 -0.002 0.000 1.059 138 I CA -2.675 58.628 61.300 0.005 0.000 1.055 138 I CB 2.632 40.604 38.000 -0.046 0.000 1.243 138 I HN 0.256 nan 8.210 nan 0.000 0.425 139 P HA 0.310 nan 4.420 nan 0.000 0.278 139 P C -0.778 176.548 177.300 0.044 0.000 1.238 139 P CA -0.078 63.059 63.100 0.063 0.000 0.794 139 P CB 1.423 33.170 31.700 0.079 0.000 0.955 140 T N 1.120 115.716 114.554 0.071 0.000 2.848 140 T HA 0.459 4.810 4.350 0.001 0.000 0.285 140 T C -0.484 174.194 174.700 -0.036 0.000 0.995 140 T CA -0.282 61.785 62.100 -0.055 0.000 0.970 140 T CB 1.015 69.822 68.868 -0.102 0.000 0.976 140 T HN 0.294 nan 8.240 nan 0.000 0.441 141 S N 1.652 117.218 115.700 -0.223 0.000 2.599 141 S HA 0.795 5.265 4.470 0.001 0.000 0.287 141 S C -1.413 172.905 174.600 -0.470 0.000 1.105 141 S CA -0.726 57.395 58.200 -0.132 0.000 0.899 141 S CB 1.029 64.278 63.200 0.082 0.000 1.100 141 S HN 0.535 nan 8.310 nan 0.000 0.482 142 F N 0.952 120.948 119.950 0.077 0.000 2.507 142 F HA 0.518 5.045 4.527 0.001 0.000 0.325 142 F C -0.280 175.516 175.800 -0.007 0.000 1.116 142 F CA -0.888 57.131 58.000 0.032 0.000 0.930 142 F CB 1.459 40.490 39.000 0.053 0.000 1.146 142 F HN 0.166 nan 8.300 nan 0.000 0.447 143 V N 5.131 125.101 119.914 0.093 0.000 2.350 143 V HA 0.364 4.485 4.120 0.001 0.000 0.276 143 V C -0.276 175.762 176.094 -0.092 0.000 1.028 143 V CA -0.476 61.823 62.300 -0.002 0.000 0.860 143 V CB 1.044 32.858 31.823 -0.015 0.000 0.990 143 V HN 0.459 nan 8.190 nan 0.000 0.453 144 I N 5.477 125.895 120.570 -0.253 0.000 2.362 144 I HA 0.387 4.557 4.170 0.001 0.000 0.289 144 I C 0.131 176.076 176.117 -0.287 0.000 0.994 144 I CA -0.332 60.731 61.300 -0.396 0.000 1.158 144 I CB 1.600 39.029 38.000 -0.952 0.000 1.315 144 I HN 0.758 nan 8.210 nan 0.000 0.451 145 D N 5.040 125.346 120.400 -0.157 0.000 2.451 145 D HA 0.375 5.015 4.640 0.001 0.000 0.259 145 D C 1.017 177.288 176.300 -0.047 0.000 1.201 145 D CA -0.563 53.384 54.000 -0.088 0.000 1.028 145 D CB 0.767 41.529 40.800 -0.064 0.000 1.095 145 D HN 0.447 nan 8.370 nan 0.000 0.539 146 A N -0.209 122.604 122.820 -0.011 0.000 2.172 146 A HA -0.059 4.261 4.320 0.001 0.000 0.216 146 A C 1.932 179.532 177.584 0.027 0.000 1.154 146 A CA 0.875 52.927 52.037 0.026 0.000 0.701 146 A CB -0.818 18.198 19.000 0.027 0.000 0.789 146 A HN 0.450 nan 8.150 nan 0.000 0.465 147 S N -1.336 114.370 115.700 0.009 0.000 2.474 147 S HA 0.240 4.711 4.470 0.001 0.000 0.235 147 S C 1.534 176.147 174.600 0.022 0.000 0.997 147 S CA 0.997 59.205 58.200 0.013 0.000 0.949 147 S CB -0.153 63.048 63.200 0.002 0.000 0.766 147 S HN 1.618 nan 8.310 nan 0.000 0.517 148 G N 1.472 110.284 108.800 0.021 0.000 2.141 148 G HA2 -0.191 3.770 3.960 0.001 0.000 0.231 148 G HA3 -0.191 3.770 3.960 0.001 0.000 0.231 148 G C -0.327 174.580 174.900 0.011 0.000 0.984 148 G CA -0.415 44.713 45.100 0.046 0.000 0.660 148 G HN 0.411 nan 8.290 nan 0.000 0.525 149 N N -0.275 118.410 118.700 -0.025 0.000 2.456 149 N HA 0.543 5.284 4.740 0.001 0.000 0.296 149 N C 0.240 175.695 175.510 -0.091 0.000 1.102 149 N CA -0.425 52.602 53.050 -0.037 0.000 0.924 149 N CB 1.955 40.428 38.487 -0.022 0.000 1.186 149 N HN 0.064 nan 8.380 nan 0.000 0.492 150 V N 1.687 121.522 119.914 -0.131 0.000 2.439 150 V HA 0.077 4.197 4.120 0.001 0.000 0.271 150 V C 1.143 177.179 176.094 -0.095 0.000 1.040 150 V CA 0.235 62.425 62.300 -0.182 0.000 1.002 150 V CB 0.696 32.249 31.823 -0.451 0.000 1.000 150 V HN 0.698 nan 8.190 nan 0.000 0.477 151 S N 2.947 118.607 115.700 -0.065 0.000 2.483 151 S HA 0.397 4.867 4.470 0.001 0.000 0.221 151 S C 0.719 175.307 174.600 -0.019 0.000 1.030 151 S CA 0.650 58.827 58.200 -0.038 0.000 0.925 151 S CB 0.587 63.757 63.200 -0.049 0.000 0.795 151 S HN 1.016 nan 8.310 nan 0.000 0.511 152 G N 0.179 108.973 108.800 -0.010 0.000 2.601 152 G HA2 0.524 4.484 3.960 0.001 0.000 0.291 152 G HA3 0.524 4.484 3.960 0.001 0.000 0.291 152 G C -1.945 172.953 174.900 -0.002 0.000 1.456 152 G CA -0.475 44.622 45.100 -0.005 0.000 0.804 152 G HN 0.049 nan 8.290 nan 0.000 0.499 153 V N 0.793 120.681 119.914 -0.043 0.000 2.540 153 V HA 0.536 4.656 4.120 0.001 0.000 0.302 153 V C -0.276 175.720 176.094 -0.163 0.000 1.035 153 V CA -0.610 61.590 62.300 -0.166 0.000 0.873 153 V CB 1.671 33.408 31.823 -0.143 0.000 0.992 153 V HN 0.637 nan 8.190 nan 0.000 0.428 154 I N 5.097 125.545 120.570 -0.203 0.000 2.330 154 I HA 0.354 4.524 4.170 0.001 0.000 0.289 154 I C 0.451 176.484 176.117 -0.140 0.000 1.001 154 I CA -0.412 60.809 61.300 -0.131 0.000 1.193 154 I CB 1.727 39.686 38.000 -0.069 0.000 1.345 154 I HN 0.573 nan 8.210 nan 0.000 0.461 155 V N 2.303 122.154 119.914 -0.104 0.000 3.078 155 V HA 0.641 4.762 4.120 0.001 0.000 0.344 155 V C 0.281 176.345 176.094 -0.050 0.000 1.409 155 V CA -0.222 62.031 62.300 -0.078 0.000 1.146 155 V CB 0.148 31.928 31.823 -0.071 0.000 1.126 155 V HN 0.696 nan 8.190 nan 0.000 0.513 156 G N 0.732 109.498 108.800 -0.056 0.000 2.642 156 G HA2 0.735 4.696 3.960 0.001 0.000 0.293 156 G HA3 0.735 4.696 3.960 0.001 0.000 0.293 156 G C -3.210 171.654 174.900 -0.060 0.000 1.341 156 G CA -1.469 43.602 45.100 -0.050 0.000 0.916 156 G HN 0.146 nan 8.290 nan 0.000 0.474 157 P HA 0.377 nan 4.420 nan 0.000 0.272 157 P C -1.002 176.221 177.300 -0.128 0.000 1.223 157 P CA -0.295 62.774 63.100 -0.051 0.000 0.784 157 P CB 1.215 32.901 31.700 -0.024 0.000 0.923 158 R N 0.722 121.106 120.500 -0.194 0.000 2.628 158 R HA 0.365 4.705 4.340 0.001 0.000 0.288 158 R C 0.240 176.394 176.300 -0.243 0.000 0.980 158 R CA -0.673 55.187 56.100 -0.401 0.000 0.891 158 R CB 1.871 31.529 30.300 -1.071 0.000 1.188 158 R HN 0.676 nan 8.270 nan 0.000 0.450 159 S N 0.674 116.275 115.700 -0.165 0.000 2.600 159 S HA 0.118 4.589 4.470 0.001 0.000 0.265 159 S C 1.273 175.933 174.600 0.100 0.000 1.325 159 S CA -0.412 57.780 58.200 -0.014 0.000 1.002 159 S CB 1.513 64.704 63.200 -0.015 0.000 0.921 159 S HN 0.664 nan 8.310 nan 0.000 0.554 160 K N 0.921 121.427 120.400 0.178 0.000 2.044 160 K HA -0.167 4.153 4.320 0.001 0.000 0.210 160 K C 2.274 178.989 176.600 0.191 0.000 1.049 160 K CA 1.591 58.020 56.287 0.237 0.000 0.927 160 K CB -0.939 31.652 32.500 0.153 0.000 0.713 160 K HN 0.788 nan 8.250 nan 0.000 0.443 161 A N 1.256 124.138 122.820 0.104 0.000 1.933 161 A HA -0.182 4.138 4.320 0.001 0.000 0.218 161 A C 1.638 179.249 177.584 0.045 0.000 1.175 161 A CA 1.939 54.022 52.037 0.078 0.000 0.628 161 A CB -0.471 18.554 19.000 0.042 0.000 0.814 161 A HN 0.392 nan 8.150 nan 0.000 0.444 162 D N -0.773 119.616 120.400 -0.019 0.000 2.117 162 D HA -0.110 4.531 4.640 0.001 0.000 0.198 162 D C 1.564 177.798 176.300 -0.110 0.000 0.982 162 D CA 1.087 55.018 54.000 -0.115 0.000 0.828 162 D CB -0.416 40.235 40.800 -0.249 0.000 0.967 162 D HN 0.444 nan 8.370 nan 0.000 0.464 163 F N 1.161 121.112 119.950 0.001 0.000 2.146 163 F HA -0.111 4.417 4.527 0.001 0.000 0.298 163 F C 2.226 177.966 175.800 -0.101 0.000 1.096 163 F CA 0.937 58.930 58.000 -0.012 0.000 1.275 163 F CB -0.569 38.501 39.000 0.116 0.000 1.008 163 F HN -0.100 nan 8.300 nan 0.000 0.480 164 D N -0.340 120.175 120.400 0.192 0.000 2.123 164 D HA -0.170 4.471 4.640 0.001 0.000 0.196 164 D C 2.313 178.602 176.300 -0.018 0.000 0.992 164 D CA 1.349 55.437 54.000 0.147 0.000 0.833 164 D CB 0.059 41.017 40.800 0.263 0.000 0.954 164 D HN 0.094 nan 8.370 nan 0.000 0.455 165 R N -0.291 120.199 120.500 -0.016 0.000 2.092 165 R HA -0.023 4.318 4.340 0.001 0.000 0.231 165 R C 2.473 178.684 176.300 -0.149 0.000 1.119 165 R CA 0.798 56.860 56.100 -0.064 0.000 0.970 165 R CB -0.256 30.019 30.300 -0.041 0.000 0.864 165 R HN 0.342 nan 8.270 nan 0.000 0.440 166 I N 0.274 120.750 120.570 -0.156 0.000 2.226 166 I HA -0.260 3.910 4.170 0.001 0.000 0.245 166 I C 2.282 178.209 176.117 -0.316 0.000 1.100 166 I CA 1.123 62.313 61.300 -0.183 0.000 1.374 166 I CB -0.224 37.704 38.000 -0.119 0.000 1.057 166 I HN -0.052 nan 8.210 nan 0.000 0.413 167 V N 0.544 120.140 119.914 -0.529 0.000 2.295 167 V HA -0.249 3.871 4.120 0.001 0.000 0.246 167 V C 1.648 177.259 176.094 -0.806 0.000 1.049 167 V CA 1.383 63.128 62.300 -0.926 0.000 1.024 167 V CB -0.594 30.226 31.823 -1.671 0.000 0.648 167 V HN 0.339 nan 8.190 nan 0.000 0.447 171 L N 0.440 121.576 121.223 -0.145 0.000 2.291 171 L HA 0.389 4.730 4.340 0.001 0.000 0.214 171 L C 1.348 178.193 176.870 -0.043 0.000 1.120 171 L CA 1.279 56.069 54.840 -0.084 0.000 0.799 171 L CB 0.004 41.990 42.059 -0.123 0.000 0.925 171 L HN 0.936 nan 8.230 nan 0.000 0.446 172 G N 0.000 108.768 108.800 -0.054 0.000 5.446 172 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 172 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 172 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 172 G HN 0.000 nan 8.290 nan 0.000 0.925