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 1f2n_1_B DATA FIRST_RESID 50 DATA SEQUENCE LSSNTWPLHS VEFLADFKRS STSADATTYD CVPFNLPRVW SLARCYSMWK DATA SEQUENCE PTRWDVVYLP EVSATVAGSI EMCFLYDYAD TIPRYTGKMS RTAGFVTSSV DATA SEQUENCE WYGAEGCHLL SGGSARNAVV ASMDCSRVGW KRVTSSIPSS VDPNVVNTIL DATA SEQUENCE PARLAVRSSI KPTVSDTPGK LYVIASMVLR DPVDPTLNT 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 50 L HA 0.000 nan 4.340 nan 0.000 0.249 50 L C 0.000 176.927 176.870 0.095 0.000 1.165 50 L CA 0.000 54.884 54.840 0.073 0.000 0.813 50 L CB 0.000 42.093 42.059 0.057 0.000 0.961 51 S N -1.560 114.188 115.700 0.080 0.000 2.851 51 S HA 0.741 5.211 4.470 0.000 0.000 0.317 51 S C -0.317 174.323 174.600 0.065 0.000 1.144 51 S CA 0.002 58.252 58.200 0.084 0.000 0.862 51 S CB 2.116 65.356 63.200 0.067 0.000 1.259 51 S HN 0.520 nan 8.310 nan 0.000 0.564 52 S N 1.726 117.461 115.700 0.059 0.000 4.132 52 S HA -0.020 4.450 4.470 0.000 0.000 0.522 52 S C -0.625 173.998 174.600 0.038 0.000 0.769 52 S CA 0.239 58.461 58.200 0.038 0.000 1.277 52 S CB -2.030 61.184 63.200 0.022 0.000 0.762 52 S HN 1.144 nan 8.310 nan 0.000 0.675 53 N N -0.477 118.264 118.700 0.067 0.000 2.746 53 N HA -0.142 4.598 4.740 0.000 0.000 0.250 53 N C -0.567 174.999 175.510 0.093 0.000 1.055 53 N CA 1.644 54.749 53.050 0.092 0.000 0.699 53 N CB -1.579 36.928 38.487 0.034 0.000 0.919 53 N HN 0.627 nan 8.380 nan 0.000 0.548 54 T N 0.316 114.956 114.554 0.144 0.000 3.842 54 T HA 0.204 4.554 4.350 0.000 0.000 0.336 54 T C -1.534 173.303 174.700 0.228 0.000 0.900 54 T CA -0.529 61.665 62.100 0.157 0.000 1.022 54 T CB 0.741 69.692 68.868 0.138 0.000 1.068 54 T HN 0.342 nan 8.240 nan 0.000 0.464 55 W N 7.676 128.942 121.300 -0.057 0.000 2.411 55 W HA 0.594 5.254 4.660 0.000 0.000 0.317 55 W C -2.931 173.549 176.519 -0.064 0.000 1.030 55 W CA -2.525 54.777 57.345 -0.072 0.000 1.239 55 W CB 1.035 30.421 29.460 -0.123 0.000 1.304 55 W HN 0.316 nan 8.180 nan 0.000 0.437 56 P HA 0.326 nan 4.420 nan 0.000 0.278 56 P C -1.398 175.412 177.300 -0.815 0.000 1.238 56 P CA -0.296 62.556 63.100 -0.413 0.000 0.794 56 P CB 1.383 32.936 31.700 -0.245 0.000 0.955 57 L N 2.969 123.859 121.223 -0.555 0.000 2.505 57 L HA 0.417 4.757 4.340 0.000 0.000 0.266 57 L C -1.495 175.289 176.870 -0.143 0.000 0.954 57 L CA -0.270 54.230 54.840 -0.567 0.000 0.852 57 L CB 1.407 43.087 42.059 -0.631 0.000 1.282 57 L HN 0.439 nan 8.230 nan 0.000 0.403 58 H N 3.218 122.156 119.070 -0.219 0.000 2.587 58 H HA 0.747 5.303 4.556 0.000 0.000 0.325 58 H C -0.805 174.450 175.328 -0.120 0.000 1.012 58 H CA -0.857 55.106 56.048 -0.141 0.000 1.213 58 H CB 1.621 31.319 29.762 -0.107 0.000 1.431 58 H HN 0.641 nan 8.280 nan 0.000 0.492 59 S N 2.018 117.715 115.700 -0.005 0.000 2.667 59 S HA 0.553 5.023 4.470 0.000 0.000 0.292 59 S C -0.722 173.835 174.600 -0.072 0.000 1.126 59 S CA -0.766 57.412 58.200 -0.037 0.000 0.881 59 S CB 2.470 65.641 63.200 -0.049 0.000 1.132 59 S HN 0.256 nan 8.310 nan 0.000 0.492 60 V N 1.438 121.323 119.914 -0.048 0.000 2.623 60 V HA 0.643 4.763 4.120 0.000 0.000 0.304 60 V C -0.602 175.493 176.094 0.002 0.000 1.054 60 V CA -0.383 61.890 62.300 -0.045 0.000 0.882 60 V CB 1.721 33.523 31.823 -0.035 0.000 1.002 60 V HN 0.929 nan 8.190 nan 0.000 0.424 61 E N 2.740 122.952 120.200 0.021 0.000 2.392 61 E HA 0.467 4.817 4.350 0.000 0.000 0.279 61 E C -1.590 175.117 176.600 0.178 0.000 0.964 61 E CA -0.808 55.651 56.400 0.098 0.000 0.777 61 E CB 2.205 31.925 29.700 0.033 0.000 1.249 61 E HN 0.500 nan 8.360 nan 0.000 0.449 62 F N 4.202 124.207 119.950 0.092 0.000 2.538 62 F HA 0.157 4.684 4.527 0.000 0.000 0.371 62 F C 0.199 175.909 175.800 -0.151 0.000 1.087 62 F CA -0.107 57.848 58.000 -0.075 0.000 1.250 62 F CB 0.732 39.691 39.000 -0.068 0.000 1.110 62 F HN 0.554 nan 8.300 nan 0.000 0.570 63 L N 5.705 126.368 121.223 -0.933 0.000 2.262 63 L HA 0.619 4.959 4.340 0.000 0.000 0.197 63 L C 0.306 176.504 176.870 -1.119 0.000 1.073 63 L CA 1.368 55.747 54.840 -0.769 0.000 0.800 63 L CB -0.477 41.251 42.059 -0.553 0.000 0.987 63 L HN 0.819 nan 8.230 nan 0.000 0.470 64 A N -1.648 120.250 122.820 -1.535 0.000 2.544 64 A HA 0.481 4.801 4.320 0.000 0.000 0.291 64 A C -1.709 175.537 177.584 -0.565 0.000 1.055 64 A CA -0.680 50.747 52.037 -1.017 0.000 0.651 64 A CB -0.110 18.583 19.000 -0.511 0.000 1.296 64 A HN 0.045 nan 8.150 nan 0.000 0.431 65 D N 0.537 120.940 120.400 0.006 0.000 2.302 65 D HA 0.473 5.113 4.640 0.000 0.000 0.248 65 D C -0.589 175.828 176.300 0.194 0.000 1.094 65 D CA 0.399 54.505 54.000 0.177 0.000 0.897 65 D CB 0.714 41.639 40.800 0.208 0.000 1.200 65 D HN 0.365 nan 8.370 nan 0.000 0.429 66 F N 3.556 123.564 119.950 0.097 0.000 2.466 66 F HA 0.202 4.729 4.527 0.000 0.000 0.363 66 F C -0.175 175.693 175.800 0.113 0.000 1.109 66 F CA -0.527 57.544 58.000 0.118 0.000 1.161 66 F CB 0.080 39.208 39.000 0.213 0.000 1.117 66 F HN -0.100 nan 8.300 nan 0.000 0.539 67 K N 7.450 127.791 120.400 -0.098 0.000 2.185 67 K HA 0.392 4.712 4.320 0.000 0.000 0.269 67 K C -0.315 176.040 176.600 -0.410 0.000 0.987 67 K CA -0.628 55.518 56.287 -0.235 0.000 0.865 67 K CB 1.916 34.395 32.500 -0.034 0.000 1.090 67 K HN 0.691 nan 8.250 nan 0.000 0.450 68 R N 1.089 121.335 120.500 -0.424 0.000 2.295 68 R HA 0.231 4.571 4.340 0.000 0.000 0.324 68 R C -0.051 176.166 176.300 -0.138 0.000 0.968 68 R CA -0.501 55.411 56.100 -0.312 0.000 0.837 68 R CB 1.755 31.857 30.300 -0.331 0.000 1.133 68 R HN 0.460 nan 8.270 nan 0.000 0.450 69 S N 0.636 116.290 115.700 -0.077 0.000 2.586 69 S HA 0.118 4.588 4.470 0.000 0.000 0.274 69 S C 0.936 175.520 174.600 -0.027 0.000 1.281 69 S CA -0.662 57.513 58.200 -0.041 0.000 1.035 69 S CB 0.954 64.140 63.200 -0.024 0.000 0.962 69 S HN 0.652 nan 8.310 nan 0.000 0.512 70 S N 2.279 117.967 115.700 -0.020 0.000 2.575 70 S HA 0.060 4.530 4.470 0.000 0.000 0.215 70 S C 1.283 175.880 174.600 -0.004 0.000 0.966 70 S CA 0.406 58.600 58.200 -0.010 0.000 0.911 70 S CB -0.073 63.122 63.200 -0.009 0.000 0.780 70 S HN 0.870 nan 8.310 nan 0.000 0.514 71 T N -1.815 112.736 114.554 -0.005 0.000 3.176 71 T HA 0.257 4.607 4.350 0.000 0.000 0.259 71 T C 0.747 175.447 174.700 0.001 0.000 0.978 71 T CA 0.187 62.286 62.100 -0.002 0.000 1.050 71 T CB -0.259 68.607 68.868 -0.003 0.000 1.136 71 T HN 0.207 nan 8.240 nan 0.000 0.465 72 S N 0.702 116.401 115.700 -0.002 0.000 2.537 72 S HA 0.677 5.147 4.470 0.000 0.000 0.275 72 S C 0.948 175.554 174.600 0.009 0.000 1.272 72 S CA -0.174 58.026 58.200 0.001 0.000 1.050 72 S CB 1.013 64.209 63.200 -0.007 0.000 0.961 72 S HN 0.602 nan 8.310 nan 0.000 0.496 73 A N 3.692 126.522 122.820 0.018 0.000 2.348 73 A HA 0.273 4.593 4.320 0.000 0.000 0.224 73 A C 0.474 178.077 177.584 0.032 0.000 1.227 73 A CA -0.217 51.841 52.037 0.035 0.000 0.885 73 A CB -0.106 18.924 19.000 0.051 0.000 0.933 73 A HN 0.800 nan 8.150 nan 0.000 0.506 74 D N 0.956 121.362 120.400 0.009 0.000 2.382 74 D HA 0.411 5.051 4.640 0.000 0.000 0.240 74 D C 0.498 176.792 176.300 -0.010 0.000 1.146 74 D CA 0.587 54.579 54.000 -0.012 0.000 0.897 74 D CB 1.260 42.041 40.800 -0.031 0.000 1.197 74 D HN 0.315 nan 8.370 nan 0.000 0.432 75 A N 1.576 124.379 122.820 -0.029 0.000 2.304 75 A HA 0.429 4.749 4.320 0.000 0.000 0.271 75 A C 0.201 177.748 177.584 -0.063 0.000 1.091 75 A CA -0.288 51.735 52.037 -0.022 0.000 0.812 75 A CB 0.654 19.630 19.000 -0.041 0.000 1.056 75 A HN 0.438 nan 8.150 nan 0.000 0.489 76 T N 1.558 116.073 114.554 -0.066 0.000 2.795 76 T HA 0.559 4.909 4.350 0.000 0.000 0.282 76 T C 0.233 174.723 174.700 -0.350 0.000 0.980 76 T CA -0.012 61.965 62.100 -0.206 0.000 1.012 76 T CB 0.869 69.627 68.868 -0.183 0.000 0.936 76 T HN 0.873 nan 8.240 nan 0.000 0.457 77 T N 1.041 115.336 114.554 -0.432 0.000 2.859 77 T HA 0.675 5.025 4.350 0.000 0.000 0.281 77 T C -1.162 173.195 174.700 -0.571 0.000 1.005 77 T CA -0.752 61.129 62.100 -0.365 0.000 1.025 77 T CB 0.686 69.441 68.868 -0.188 0.000 0.977 77 T HN 0.440 nan 8.240 nan 0.000 0.458 78 Y N 0.344 120.616 120.300 -0.046 0.000 2.350 78 Y HA 0.364 4.914 4.550 0.000 0.000 0.338 78 Y C -0.132 175.737 175.900 -0.051 0.000 0.961 78 Y CA -1.274 56.806 58.100 -0.035 0.000 1.100 78 Y CB 1.378 39.825 38.460 -0.022 0.000 1.179 78 Y HN 0.619 nan 8.280 nan 0.000 0.454 79 D N 2.144 122.564 120.400 0.034 0.000 2.358 79 D HA 0.070 4.710 4.640 0.000 0.000 0.258 79 D C -0.401 175.782 176.300 -0.194 0.000 1.223 79 D CA 0.061 54.013 54.000 -0.080 0.000 0.886 79 D CB 0.919 41.647 40.800 -0.119 0.000 1.120 79 D HN 0.544 nan 8.370 nan 0.000 0.482 80 C N 4.084 123.182 119.300 -0.338 0.000 2.896 80 C HA 0.256 4.716 4.460 0.000 0.000 0.499 80 C C 0.631 175.158 174.990 -0.772 0.000 1.022 80 C CA -0.632 57.834 59.018 -0.920 0.000 1.127 80 C CB -2.149 24.837 27.740 -1.257 0.000 1.452 80 C HN 0.333 nan 8.230 nan 0.000 0.580 81 V N -0.338 119.278 119.914 -0.497 0.000 2.971 81 V HA 0.514 4.634 4.120 0.000 0.000 0.309 81 V C -2.329 173.514 176.094 -0.418 0.000 1.130 81 V CA -2.005 60.020 62.300 -0.460 0.000 0.964 81 V CB 1.579 33.115 31.823 -0.478 0.000 1.029 81 V HN 0.114 nan 8.190 nan 0.000 0.427 82 P HA -0.164 nan 4.420 nan 0.000 0.216 82 P C 1.473 178.734 177.300 -0.065 0.000 1.154 82 P CA 1.971 64.955 63.100 -0.193 0.000 0.865 82 P CB -0.177 31.411 31.700 -0.186 0.000 0.789 83 F N -1.508 118.255 119.950 -0.312 0.000 2.583 83 F HA 0.004 4.531 4.527 0.000 0.000 0.297 83 F C 1.196 176.756 175.800 -0.401 0.000 1.131 83 F CA 0.721 58.234 58.000 -0.813 0.000 1.467 83 F CB -1.648 36.490 39.000 -1.437 0.000 1.097 83 F HN -0.168 nan 8.300 nan 0.000 0.586 84 N N 0.749 119.195 118.700 -0.423 0.000 2.336 84 N HA 0.187 4.927 4.740 0.000 0.000 0.189 84 N C -0.316 175.178 175.510 -0.027 0.000 1.113 84 N CA 0.334 53.271 53.050 -0.189 0.000 0.858 84 N CB 0.197 38.548 38.487 -0.226 0.000 0.970 84 N HN 0.354 nan 8.380 nan 0.000 0.471 85 L N 0.794 122.027 121.223 0.017 0.000 2.366 85 L HA 0.353 4.693 4.340 0.000 0.000 0.266 85 L C -1.649 175.318 176.870 0.161 0.000 1.010 85 L CA -1.696 53.181 54.840 0.062 0.000 0.879 85 L CB 2.243 44.306 42.059 0.008 0.000 1.228 85 L HN -0.244 nan 8.230 nan 0.000 0.439 86 P HA -0.270 nan 4.420 nan 0.000 0.218 86 P C 1.606 179.048 177.300 0.237 0.000 1.165 86 P CA 1.601 64.842 63.100 0.235 0.000 0.922 86 P CB 0.192 31.999 31.700 0.178 0.000 0.794 87 R N -0.397 120.201 120.500 0.164 0.000 2.070 87 R HA -0.100 4.240 4.340 0.000 0.000 0.233 87 R C 2.018 178.405 176.300 0.144 0.000 1.137 87 R CA 1.626 57.807 56.100 0.135 0.000 0.945 87 R CB -1.070 29.290 30.300 0.100 0.000 0.845 87 R HN -0.034 nan 8.270 nan 0.000 0.430 88 V N 0.508 120.503 119.914 0.135 0.000 2.392 88 V HA -0.271 3.849 4.120 0.000 0.000 0.249 88 V C 2.036 178.260 176.094 0.216 0.000 1.059 88 V CA 1.931 64.307 62.300 0.126 0.000 1.051 88 V CB -0.776 31.079 31.823 0.055 0.000 0.658 88 V HN 0.554 nan 8.190 nan 0.000 0.455 89 W N 0.304 121.633 121.300 0.048 0.000 2.358 89 W HA -0.243 4.417 4.660 0.000 0.000 0.303 89 W C 2.726 179.304 176.519 0.097 0.000 1.208 89 W CA 1.477 58.866 57.345 0.073 0.000 1.274 89 W CB -0.135 29.385 29.460 0.101 0.000 1.138 89 W HN 0.343 nan 8.180 nan 0.000 0.515 90 S N 0.865 116.579 115.700 0.024 0.000 2.402 90 S HA -0.216 4.254 4.470 0.000 0.000 0.233 90 S C 1.821 176.369 174.600 -0.086 0.000 1.030 90 S CA 1.751 59.887 58.200 -0.106 0.000 1.003 90 S CB -0.400 62.813 63.200 0.023 0.000 0.813 90 S HN 0.340 nan 8.310 nan 0.000 0.477 91 L N 0.405 121.657 121.223 0.048 0.000 2.130 91 L HA 0.175 4.515 4.340 0.000 0.000 0.200 91 L C 2.951 179.955 176.870 0.224 0.000 1.075 91 L CA 0.955 55.909 54.840 0.190 0.000 0.768 91 L CB -0.798 41.442 42.059 0.302 0.000 0.933 91 L HN 0.322 nan 8.230 nan 0.000 0.451 92 A N 1.391 124.308 122.820 0.161 0.000 1.940 92 A HA -0.231 4.089 4.320 0.000 0.000 0.219 92 A C 2.252 179.865 177.584 0.049 0.000 1.176 92 A CA 1.890 54.046 52.037 0.198 0.000 0.631 92 A CB -0.668 18.441 19.000 0.182 0.000 0.814 92 A HN 0.548 nan 8.150 nan 0.000 0.446 93 R N -1.111 119.120 120.500 -0.449 0.000 2.341 93 R HA -0.043 4.297 4.340 0.000 0.000 0.213 93 R C 1.217 177.341 176.300 -0.294 0.000 1.082 93 R CA 1.491 57.150 56.100 -0.735 0.000 1.017 93 R CB -1.303 28.065 30.300 -1.554 0.000 0.860 93 R HN 0.365 nan 8.270 nan 0.000 0.473 94 C N -0.111 119.098 119.300 -0.151 0.000 2.626 94 C HA 0.303 4.763 4.460 0.000 0.000 0.266 94 C C -0.366 174.361 174.990 -0.438 0.000 1.317 94 C CA -0.448 58.414 59.018 -0.259 0.000 1.716 94 C CB -1.497 26.072 27.740 -0.285 0.000 1.819 94 C HN 0.392 nan 8.230 nan 0.000 0.578 95 Y N -1.504 118.820 120.300 0.041 0.000 2.545 95 Y HA 0.320 4.870 4.550 0.000 0.000 0.348 95 Y C 1.159 177.143 175.900 0.140 0.000 1.002 95 Y CA -0.381 57.786 58.100 0.113 0.000 1.039 95 Y CB 1.267 39.846 38.460 0.199 0.000 1.271 95 Y HN -0.232 nan 8.280 nan 0.000 0.467 96 S N 1.064 116.938 115.700 0.290 0.000 2.406 96 S HA 0.176 4.646 4.470 0.000 0.000 0.224 96 S C 0.246 175.041 174.600 0.325 0.000 1.030 96 S CA 0.870 59.214 58.200 0.240 0.000 0.958 96 S CB 0.057 63.350 63.200 0.155 0.000 0.811 96 S HN 0.407 nan 8.310 nan 0.000 0.489 97 M N 1.378 121.210 119.600 0.387 0.000 2.591 97 M HA 0.435 4.915 4.480 0.000 0.000 0.306 97 M C -0.997 175.744 176.300 0.736 0.000 1.190 97 M CA -0.537 55.065 55.300 0.504 0.000 0.889 97 M CB 1.801 34.611 32.600 0.351 0.000 1.728 97 M HN 0.418 nan 8.290 nan 0.000 0.458 98 W N 1.186 122.780 121.300 0.490 0.000 3.083 98 W HA 0.748 5.408 4.660 0.000 0.000 0.333 98 W C -2.076 174.454 176.519 0.019 0.000 1.217 98 W CA -0.878 56.663 57.345 0.325 0.000 1.170 98 W CB 1.684 31.277 29.460 0.222 0.000 1.437 98 W HN 0.704 nan 8.180 nan 0.000 0.557 99 K N 4.026 124.105 120.400 -0.535 0.000 2.652 99 K HA 0.283 4.603 4.320 0.000 0.000 0.249 99 K C -2.806 173.418 176.600 -0.627 0.000 0.986 99 K CA -1.614 54.045 56.287 -1.046 0.000 0.867 99 K CB 2.733 34.166 32.500 -1.778 0.000 1.201 99 K HN 0.134 nan 8.250 nan 0.000 0.450 100 P HA 0.105 nan 4.420 nan 0.000 0.271 100 P C -0.102 177.095 177.300 -0.171 0.000 1.216 100 P CA 0.013 63.011 63.100 -0.169 0.000 0.776 100 P CB 1.326 32.950 31.700 -0.126 0.000 0.881 101 T N 1.609 116.134 114.554 -0.047 0.000 2.987 101 T HA 0.129 4.479 4.350 0.000 0.000 0.248 101 T C 1.528 176.205 174.700 -0.038 0.000 0.997 101 T CA 0.437 62.492 62.100 -0.075 0.000 1.013 101 T CB 0.391 69.223 68.868 -0.061 0.000 1.077 101 T HN 0.406 nan 8.240 nan 0.000 0.483 102 R N -0.997 119.512 120.500 0.016 0.000 3.007 102 R HA 0.136 4.476 4.340 0.000 0.000 0.162 102 R C -0.555 175.820 176.300 0.124 0.000 1.083 102 R CA -0.215 55.892 56.100 0.012 0.000 1.093 102 R CB 0.445 30.704 30.300 -0.068 0.000 1.305 102 R HN 0.274 nan 8.270 nan 0.000 0.511 103 W N 4.120 125.401 121.300 -0.031 0.000 3.860 103 W HA -0.221 4.439 4.660 0.000 0.000 0.436 103 W C -1.882 174.634 176.519 -0.005 0.000 1.817 103 W CA 1.058 58.399 57.345 -0.006 0.000 0.602 103 W CB -0.833 28.622 29.460 -0.008 0.000 2.873 103 W HN 0.325 nan 8.180 nan 0.000 0.675 104 D N 2.729 123.145 120.400 0.026 0.000 2.646 104 D HA 0.562 5.202 4.640 0.000 0.000 0.245 104 D C -0.646 175.705 176.300 0.085 0.000 1.099 104 D CA -0.451 53.629 54.000 0.134 0.000 0.849 104 D CB 2.159 42.988 40.800 0.048 0.000 1.448 104 D HN -0.113 nan 8.370 nan 0.000 0.489 105 V N 2.191 122.228 119.914 0.204 0.000 2.378 105 V HA 0.334 4.454 4.120 0.000 0.000 0.288 105 V C -0.101 176.037 176.094 0.074 0.000 1.016 105 V CA -0.825 61.537 62.300 0.103 0.000 0.840 105 V CB 1.824 33.722 31.823 0.125 0.000 0.994 105 V HN 0.344 nan 8.190 nan 0.000 0.431 106 V N 6.710 126.664 119.914 0.067 0.000 2.472 106 V HA 0.566 4.686 4.120 0.000 0.000 0.290 106 V C -1.055 175.119 176.094 0.134 0.000 1.037 106 V CA -0.479 61.871 62.300 0.083 0.000 0.908 106 V CB 1.589 33.444 31.823 0.054 0.000 0.985 106 V HN 0.778 nan 8.190 nan 0.000 0.454 107 Y N 6.764 127.055 120.300 -0.016 0.000 2.326 107 Y HA 0.658 5.208 4.550 0.000 0.000 0.337 107 Y C -0.780 175.138 175.900 0.029 0.000 1.023 107 Y CA -0.869 57.216 58.100 -0.024 0.000 1.143 107 Y CB 1.198 39.579 38.460 -0.131 0.000 1.183 107 Y HN 0.627 nan 8.280 nan 0.000 0.485 108 L N 9.887 130.807 121.223 -0.506 0.000 2.319 108 L HA 0.486 4.826 4.340 0.000 0.000 0.281 108 L C -2.367 174.094 176.870 -0.682 0.000 1.005 108 L CA -2.084 52.502 54.840 -0.423 0.000 0.828 108 L CB 1.925 43.939 42.059 -0.075 0.000 1.227 108 L HN 0.540 nan 8.230 nan 0.000 0.415 109 P HA 0.207 nan 4.420 nan 0.000 0.278 109 P C -0.970 176.289 177.300 -0.068 0.000 1.258 109 P CA -0.398 62.523 63.100 -0.299 0.000 0.811 109 P CB 1.004 32.690 31.700 -0.023 0.000 1.063 110 E N -0.529 119.698 120.200 0.046 0.000 4.071 110 E HA 0.389 4.739 4.350 0.000 0.000 0.230 110 E C -0.414 176.243 176.600 0.095 0.000 1.138 110 E CA -0.651 55.784 56.400 0.058 0.000 1.388 110 E CB -0.283 29.440 29.700 0.038 0.000 1.220 110 E HN 0.211 nan 8.360 nan 0.000 0.404 111 V N -2.695 117.304 119.914 0.142 0.000 3.160 111 V HA 0.692 4.812 4.120 0.000 0.000 0.310 111 V C 0.323 176.508 176.094 0.150 0.000 1.181 111 V CA -0.930 61.459 62.300 0.148 0.000 1.047 111 V CB 1.579 33.517 31.823 0.191 0.000 1.068 111 V HN 0.233 nan 8.190 nan 0.000 0.441 112 S N 0.691 116.453 115.700 0.103 0.000 2.566 112 S HA 0.405 4.875 4.470 0.000 0.000 0.280 112 S C 1.363 175.980 174.600 0.028 0.000 1.343 112 S CA 0.264 58.491 58.200 0.045 0.000 1.036 112 S CB 0.947 64.158 63.200 0.018 0.000 0.866 112 S HN 1.934 nan 8.310 nan 0.000 0.526 113 A N 2.952 125.683 122.820 -0.149 0.000 2.206 113 A HA 0.107 4.427 4.320 0.000 0.000 0.211 113 A C 1.995 179.224 177.584 -0.592 0.000 1.158 113 A CA 1.342 53.037 52.037 -0.569 0.000 0.761 113 A CB -0.779 17.765 19.000 -0.760 0.000 0.801 113 A HN 0.914 nan 8.150 nan 0.000 0.473 114 T N -0.775 113.649 114.554 -0.216 0.000 3.086 114 T HA 0.208 4.558 4.350 0.000 0.000 0.250 114 T C 0.700 175.415 174.700 0.024 0.000 1.074 114 T CA 0.531 62.565 62.100 -0.110 0.000 0.988 114 T CB -1.072 67.755 68.868 -0.069 0.000 0.988 114 T HN 0.563 nan 8.240 nan 0.000 0.530 115 V N 1.804 121.778 119.914 0.100 0.000 2.872 115 V HA 0.699 4.819 4.120 0.000 0.000 0.307 115 V C 0.318 176.545 176.094 0.221 0.000 1.072 115 V CA -0.669 61.728 62.300 0.161 0.000 1.148 115 V CB -0.061 31.877 31.823 0.192 0.000 0.954 115 V HN 0.450 nan 8.190 nan 0.000 0.490 116 A N 4.262 127.178 122.820 0.160 0.000 2.293 116 A HA 0.932 5.252 4.320 0.000 0.000 0.302 116 A C 0.708 178.385 177.584 0.155 0.000 1.119 116 A CA 0.199 52.330 52.037 0.156 0.000 0.823 116 A CB 0.417 19.478 19.000 0.102 0.000 1.097 116 A HN 2.913 nan 8.150 nan 0.000 0.491 117 G N -0.604 108.281 108.800 0.142 0.000 2.541 117 G HA2 0.382 4.342 3.960 0.000 0.000 0.686 117 G HA3 0.382 4.342 3.960 0.000 0.000 0.686 117 G C -0.470 174.490 174.900 0.100 0.000 1.286 117 G CA -0.103 45.068 45.100 0.118 0.000 0.894 117 G HN 1.459 nan 8.290 nan 0.000 0.575 118 S N -1.395 114.347 115.700 0.070 0.000 2.618 118 S HA 0.789 5.259 4.470 0.000 0.000 0.277 118 S C -0.592 173.983 174.600 -0.042 0.000 1.138 118 S CA -0.217 57.972 58.200 -0.017 0.000 0.844 118 S CB 1.721 64.899 63.200 -0.036 0.000 1.127 118 S HN 1.261 nan 8.310 nan 0.000 0.474 119 I N 1.544 121.951 120.570 -0.272 0.000 2.441 119 I HA 0.537 4.707 4.170 0.000 0.000 0.295 119 I C -0.982 174.891 176.117 -0.407 0.000 0.994 119 I CA -0.368 60.599 61.300 -0.556 0.000 1.144 119 I CB 1.156 38.364 38.000 -1.321 0.000 1.314 119 I HN 0.619 nan 8.210 nan 0.000 0.445 120 E N 7.998 128.024 120.200 -0.290 0.000 2.199 120 E HA 0.586 4.936 4.350 0.000 0.000 0.269 120 E C -1.275 175.209 176.600 -0.193 0.000 0.899 120 E CA -0.728 55.572 56.400 -0.166 0.000 0.772 120 E CB 2.435 32.175 29.700 0.066 0.000 1.155 120 E HN 0.547 nan 8.360 nan 0.000 0.408 121 M N 2.050 121.523 119.600 -0.211 0.000 2.484 121 M HA 0.585 5.065 4.480 0.000 0.000 0.289 121 M C -1.067 175.155 176.300 -0.131 0.000 1.206 121 M CA -0.838 54.334 55.300 -0.214 0.000 0.892 121 M CB 1.912 34.337 32.600 -0.292 0.000 1.712 121 M HN 0.851 nan 8.290 nan 0.000 0.462 122 C N -0.445 118.737 119.300 -0.196 0.000 3.306 122 C HA 0.773 5.233 4.460 0.000 0.000 0.335 122 C C -1.764 173.035 174.990 -0.318 0.000 1.382 122 C CA -1.098 57.861 59.018 -0.099 0.000 1.254 122 C CB 1.006 28.798 27.740 0.087 0.000 1.555 122 C HN 0.785 nan 8.230 nan 0.000 0.463 123 F N 1.087 121.009 119.950 -0.046 0.000 2.480 123 F HA 0.770 5.297 4.527 0.000 0.000 0.329 123 F C 0.064 175.650 175.800 -0.356 0.000 1.091 123 F CA -0.786 57.059 58.000 -0.258 0.000 0.972 123 F CB 1.637 40.396 39.000 -0.402 0.000 1.150 123 F HN 0.483 nan 8.300 nan 0.000 0.467 124 L N 4.181 125.272 121.223 -0.221 0.000 2.298 124 L HA 0.296 4.636 4.340 0.000 0.000 0.284 124 L C -0.494 176.203 176.870 -0.288 0.000 1.013 124 L CA -0.510 54.227 54.840 -0.170 0.000 0.824 124 L CB 0.974 42.974 42.059 -0.097 0.000 1.221 124 L HN 0.704 nan 8.230 nan 0.000 0.418 125 Y N -0.020 120.313 120.300 0.055 0.000 2.461 125 Y HA 0.160 4.710 4.550 0.000 0.000 0.277 125 Y C 0.348 176.266 175.900 0.029 0.000 1.182 125 Y CA -0.311 57.805 58.100 0.027 0.000 1.276 125 Y CB 0.297 38.757 38.460 -0.000 0.000 1.087 125 Y HN 0.457 nan 8.280 nan 0.000 0.519 126 D N -1.664 118.812 120.400 0.126 0.000 2.788 126 D HA 0.043 4.683 4.640 0.000 0.000 0.247 126 D C 0.154 176.520 176.300 0.110 0.000 1.236 126 D CA -0.806 53.262 54.000 0.113 0.000 0.898 126 D CB 0.678 41.528 40.800 0.085 0.000 1.401 126 D HN 0.011 nan 8.370 nan 0.000 0.549 127 Y N 3.552 123.852 120.300 0.001 0.000 2.315 127 Y HA -0.081 4.469 4.550 0.000 0.000 0.288 127 Y C 1.984 177.877 175.900 -0.012 0.000 1.154 127 Y CA 2.071 60.165 58.100 -0.010 0.000 1.229 127 Y CB -0.015 38.444 38.460 -0.002 0.000 0.980 127 Y HN 0.559 nan 8.280 nan 0.000 0.540 128 A N -0.479 122.369 122.820 0.046 0.000 2.015 128 A HA -0.108 4.212 4.320 0.000 0.000 0.219 128 A C 0.806 178.342 177.584 -0.081 0.000 1.163 128 A CA 0.971 52.993 52.037 -0.025 0.000 0.646 128 A CB -0.639 18.374 19.000 0.022 0.000 0.806 128 A HN 0.307 nan 8.150 nan 0.000 0.448 129 D N 1.329 121.690 120.400 -0.065 0.000 2.458 129 D HA 0.233 4.873 4.640 0.000 0.000 0.243 129 D C 0.165 176.390 176.300 -0.126 0.000 1.146 129 D CA 0.604 54.560 54.000 -0.074 0.000 0.877 129 D CB 0.560 41.336 40.800 -0.040 0.000 1.176 129 D HN 0.172 nan 8.370 nan 0.000 0.461 130 T N 2.518 117.004 114.554 -0.114 0.000 2.919 130 T HA 0.184 4.534 4.350 0.000 0.000 0.302 130 T C 1.033 175.652 174.700 -0.136 0.000 1.031 130 T CA -0.388 61.634 62.100 -0.130 0.000 1.127 130 T CB 0.412 69.215 68.868 -0.109 0.000 0.952 130 T HN 0.168 nan 8.240 nan 0.000 0.540 131 I N 4.887 125.371 120.570 -0.144 0.000 2.533 131 I HA 0.129 4.299 4.170 0.000 0.000 0.284 131 I C -1.893 174.145 176.117 -0.132 0.000 1.109 131 I CA -2.060 59.160 61.300 -0.135 0.000 1.412 131 I CB 0.288 38.209 38.000 -0.131 0.000 1.396 131 I HN 0.336 nan 8.210 nan 0.000 0.543 132 P HA -0.015 nan 4.420 nan 0.000 0.262 132 P C -0.051 177.168 177.300 -0.136 0.000 1.182 132 P CA 0.127 63.120 63.100 -0.178 0.000 0.761 132 P CB 0.325 31.932 31.700 -0.154 0.000 0.795 133 R N 2.564 122.964 120.500 -0.167 0.000 2.432 133 R HA 0.240 4.580 4.340 0.000 0.000 0.260 133 R C -0.152 176.199 176.300 0.085 0.000 0.935 133 R CA -0.053 56.021 56.100 -0.043 0.000 1.080 133 R CB -0.110 30.179 30.300 -0.018 0.000 1.155 133 R HN 0.549 nan 8.270 nan 0.000 0.531 134 Y N -3.820 116.468 120.300 -0.020 0.000 2.702 134 Y HA 0.271 4.821 4.550 0.000 0.000 0.336 134 Y C 0.627 176.513 175.900 -0.023 0.000 1.203 134 Y CA -1.371 56.719 58.100 -0.016 0.000 1.072 134 Y CB 0.525 38.973 38.460 -0.021 0.000 1.327 134 Y HN -0.187 nan 8.280 nan 0.000 0.456 135 T N 1.053 115.843 114.554 0.393 0.000 2.685 135 T HA -0.134 4.216 4.350 0.000 0.000 0.268 135 T C 1.769 176.577 174.700 0.179 0.000 1.034 135 T CA 2.665 64.905 62.100 0.233 0.000 1.149 135 T CB -0.780 68.174 68.868 0.144 0.000 0.860 135 T HN 0.982 nan 8.240 nan 0.000 0.449 136 G N 1.373 110.455 108.800 0.471 0.000 2.404 136 G HA2 -0.188 3.772 3.960 0.000 0.000 0.215 136 G HA3 -0.188 3.772 3.960 0.000 0.000 0.215 136 G C 1.575 176.477 174.900 0.004 0.000 1.174 136 G CA 0.721 45.999 45.100 0.297 0.000 0.780 136 G HN 0.429 nan 8.290 nan 0.000 0.537 137 K N -0.832 119.397 120.400 -0.286 0.000 2.113 137 K HA -0.101 4.220 4.320 0.000 0.000 0.208 137 K C 2.460 178.902 176.600 -0.263 0.000 1.047 137 K CA 1.531 57.554 56.287 -0.440 0.000 0.928 137 K CB -0.189 31.865 32.500 -0.743 0.000 0.716 137 K HN 0.256 nan 8.250 nan 0.000 0.446 138 M N 0.402 119.874 119.600 -0.213 0.000 2.098 138 M HA -0.138 4.342 4.480 0.000 0.000 0.262 138 M C 2.213 178.219 176.300 -0.490 0.000 1.072 138 M CA 1.664 56.879 55.300 -0.143 0.000 1.133 138 M CB -0.107 32.524 32.600 0.052 0.000 1.344 138 M HN 0.144 nan 8.290 nan 0.000 0.414 139 S N -0.535 114.564 115.700 -1.002 0.000 2.442 139 S HA -0.148 4.322 4.470 0.000 0.000 0.236 139 S C 2.000 176.134 174.600 -0.776 0.000 1.007 139 S CA 1.125 58.207 58.200 -1.863 0.000 0.965 139 S CB -0.537 62.021 63.200 -1.070 0.000 0.773 139 S HN 0.529 nan 8.310 nan 0.000 0.504 140 R N 1.225 121.486 120.500 -0.398 0.000 2.246 140 R HA 0.124 4.464 4.340 0.000 0.000 0.199 140 R C 1.161 177.402 176.300 -0.099 0.000 0.984 140 R CA 0.982 56.968 56.100 -0.189 0.000 1.015 140 R CB 0.035 30.258 30.300 -0.129 0.000 0.930 140 R HN 0.695 nan 8.270 nan 0.000 0.475 141 T N -2.170 112.334 114.554 -0.083 0.000 2.897 141 T HA 0.579 4.929 4.350 0.000 0.000 0.278 141 T C 0.298 175.067 174.700 0.115 0.000 0.981 141 T CA -0.801 61.311 62.100 0.021 0.000 0.973 141 T CB 1.539 70.419 68.868 0.020 0.000 1.092 141 T HN 0.092 nan 8.240 nan 0.000 0.543 142 A N -0.156 122.769 122.820 0.175 0.000 2.531 142 A HA 0.502 4.822 4.320 0.000 0.000 0.236 142 A C 1.680 179.450 177.584 0.311 0.000 1.062 142 A CA 0.261 52.452 52.037 0.257 0.000 0.760 142 A CB -1.449 17.784 19.000 0.389 0.000 0.995 142 A HN 2.381 nan 8.150 nan 0.000 0.501 143 G N 0.747 109.723 108.800 0.294 0.000 2.166 143 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 143 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 143 G C 0.165 175.192 174.900 0.212 0.000 0.986 143 G CA 0.421 45.701 45.100 0.300 0.000 0.683 143 G HN 1.614 nan 8.290 nan 0.000 0.527 144 F N 0.290 120.276 119.950 0.059 0.000 2.642 144 F HA 0.413 4.940 4.527 0.000 0.000 0.371 144 F C 0.478 176.275 175.800 -0.006 0.000 1.120 144 F CA 0.661 58.663 58.000 0.005 0.000 1.331 144 F CB 0.884 39.886 39.000 0.003 0.000 1.044 144 F HN 0.525 nan 8.300 nan 0.000 0.594 145 V N 5.146 124.424 119.914 -1.060 0.000 2.903 145 V HA 0.463 4.583 4.120 0.000 0.000 0.289 145 V C -1.207 174.328 176.094 -0.933 0.000 1.355 145 V CA 0.161 61.934 62.300 -0.879 0.000 0.953 145 V CB 2.026 33.629 31.823 -0.365 0.000 1.102 145 V HN 1.170 nan 8.190 nan 0.000 0.435 146 T N 3.897 117.982 114.554 -0.782 0.000 2.909 146 T HA 0.864 5.214 4.350 0.000 0.000 0.299 146 T C -0.988 173.520 174.700 -0.320 0.000 1.073 146 T CA 0.326 62.145 62.100 -0.469 0.000 0.999 146 T CB 1.663 70.358 68.868 -0.287 0.000 1.098 146 T HN 1.926 nan 8.240 nan 0.000 0.477 147 S N 2.770 118.303 115.700 -0.279 0.000 2.537 147 S HA 0.554 5.024 4.470 0.000 0.000 0.271 147 S C -0.749 173.692 174.600 -0.265 0.000 1.148 147 S CA -0.685 57.359 58.200 -0.259 0.000 0.868 147 S CB 1.426 64.522 63.200 -0.174 0.000 1.115 147 S HN 0.831 nan 8.310 nan 0.000 0.461 148 S N 2.222 117.719 115.700 -0.340 0.000 2.563 148 S HA 0.026 4.496 4.470 0.000 0.000 0.294 148 S C 1.603 175.994 174.600 -0.348 0.000 1.279 148 S CA -0.130 57.841 58.200 -0.381 0.000 1.069 148 S CB 0.960 63.746 63.200 -0.690 0.000 0.828 148 S HN 0.789 nan 8.310 nan 0.000 0.497 149 V N 4.072 123.931 119.914 -0.091 0.000 2.439 149 V HA -0.180 3.940 4.120 0.000 0.000 0.253 149 V C 1.901 178.169 176.094 0.289 0.000 1.074 149 V CA 1.983 64.364 62.300 0.134 0.000 1.076 149 V CB -0.502 31.482 31.823 0.269 0.000 0.664 149 V HN 1.046 nan 8.190 nan 0.000 0.461 150 W N -1.976 119.479 121.300 0.260 0.000 2.905 150 W HA 0.095 4.755 4.660 0.000 0.000 0.251 150 W C 1.037 177.684 176.519 0.213 0.000 1.305 150 W CA -0.430 57.042 57.345 0.212 0.000 1.465 150 W CB -0.659 28.892 29.460 0.152 0.000 1.122 150 W HN 0.312 nan 8.180 nan 0.000 0.659 151 Y N 1.528 121.513 120.300 -0.526 0.000 2.301 151 Y HA 0.493 5.043 4.550 0.000 0.000 0.325 151 Y C 1.140 176.986 175.900 -0.089 0.000 1.203 151 Y CA 1.811 59.629 58.100 -0.469 0.000 1.255 151 Y CB 1.578 39.452 38.460 -0.978 0.000 1.232 151 Y HN 0.154 nan 8.280 nan 0.000 0.501 152 G N 2.093 110.350 108.800 -0.904 0.000 3.211 152 G HA2 -0.199 3.761 3.960 0.000 0.000 0.202 152 G HA3 -0.199 3.761 3.960 0.000 0.000 0.202 152 G C 1.180 175.856 174.900 -0.373 0.000 1.035 152 G CA 0.028 44.818 45.100 -0.518 0.000 0.846 152 G HN 1.174 nan 8.290 nan 0.000 0.464 153 A N 1.145 123.792 122.820 -0.288 0.000 1.985 153 A HA -0.148 4.172 4.320 0.000 0.000 0.223 153 A C 1.887 179.373 177.584 -0.164 0.000 1.189 153 A CA 2.734 54.659 52.037 -0.187 0.000 0.658 153 A CB -0.549 18.385 19.000 -0.111 0.000 0.820 153 A HN 0.621 nan 8.150 nan 0.000 0.464 154 E N -0.462 119.643 120.200 -0.158 0.000 2.331 154 E HA -0.044 4.306 4.350 0.000 0.000 0.199 154 E C 1.829 178.459 176.600 0.050 0.000 1.008 154 E CA 0.850 57.253 56.400 0.005 0.000 0.843 154 E CB -0.648 29.051 29.700 -0.003 0.000 0.761 154 E HN 0.620 nan 8.360 nan 0.000 0.507 155 G N 0.612 109.369 108.800 -0.072 0.000 2.679 155 G HA2 -0.220 3.740 3.960 0.000 0.000 0.212 155 G HA3 -0.220 3.740 3.960 0.000 0.000 0.212 155 G C 1.628 176.460 174.900 -0.114 0.000 1.137 155 G CA 0.646 45.713 45.100 -0.054 0.000 0.787 155 G HN 0.551 nan 8.290 nan 0.000 0.534 156 C N -0.954 118.213 119.300 -0.222 0.000 2.419 156 C HA 0.033 4.493 4.460 0.000 0.000 0.283 156 C C 2.213 177.005 174.990 -0.330 0.000 1.373 156 C CA 0.569 59.395 59.018 -0.320 0.000 1.781 156 C CB -1.582 25.927 27.740 -0.385 0.000 1.886 156 C HN 0.527 nan 8.230 nan 0.000 0.520 157 H N 0.157 119.176 119.070 -0.085 0.000 2.495 157 H HA 0.130 4.686 4.556 0.000 0.000 0.287 157 H C 2.246 177.536 175.328 -0.064 0.000 1.033 157 H CA 1.263 57.272 56.048 -0.065 0.000 1.307 157 H CB -0.108 29.625 29.762 -0.049 0.000 1.401 157 H HN 0.402 nan 8.280 nan 0.000 0.555 158 L N 0.033 121.265 121.223 0.016 0.000 2.056 158 L HA -0.153 4.187 4.340 0.000 0.000 0.207 158 L C 1.818 178.658 176.870 -0.049 0.000 1.078 158 L CA 0.835 55.669 54.840 -0.011 0.000 0.749 158 L CB -0.217 41.830 42.059 -0.019 0.000 0.901 158 L HN 0.329 nan 8.230 nan 0.000 0.433 159 L N -0.511 120.654 121.223 -0.097 0.000 1.943 159 L HA -0.174 4.166 4.340 0.000 0.000 0.215 159 L C 1.327 178.146 176.870 -0.085 0.000 1.074 159 L CA 1.258 56.026 54.840 -0.121 0.000 0.759 159 L CB -0.687 41.249 42.059 -0.205 0.000 0.888 159 L HN 0.322 nan 8.230 nan 0.000 0.433 160 S N 0.008 115.657 115.700 -0.085 0.000 2.400 160 S HA 0.522 4.992 4.470 0.000 0.000 0.295 160 S C 0.545 175.135 174.600 -0.016 0.000 1.113 160 S CA -0.285 57.884 58.200 -0.051 0.000 1.064 160 S CB 0.891 64.056 63.200 -0.059 0.000 0.990 160 S HN 0.684 nan 8.310 nan 0.000 0.502 161 G N 2.675 111.468 108.800 -0.011 0.000 2.652 161 G HA2 0.278 4.238 3.960 0.000 0.000 0.278 161 G HA3 0.278 4.238 3.960 0.000 0.000 0.278 161 G C 0.296 175.195 174.900 -0.003 0.000 1.263 161 G CA -0.222 44.878 45.100 0.001 0.000 0.966 161 G HN 2.485 nan 8.290 nan 0.000 0.544 162 G N -2.353 106.455 108.800 0.014 0.000 2.414 162 G HA2 0.520 4.480 3.960 0.000 0.000 0.213 162 G HA3 0.520 4.480 3.960 0.000 0.000 0.213 162 G C -0.279 174.626 174.900 0.008 0.000 1.444 162 G CA 1.140 46.245 45.100 0.007 0.000 1.076 162 G HN 2.003 nan 8.290 nan 0.000 0.638 163 S N 1.062 116.774 115.700 0.019 0.000 2.701 163 S HA 0.554 5.024 4.470 0.000 0.000 0.228 163 S C 1.004 175.607 174.600 0.004 0.000 0.948 163 S CA 0.844 59.042 58.200 -0.003 0.000 1.129 163 S CB -0.405 62.775 63.200 -0.034 0.000 1.352 163 S HN 2.278 nan 8.310 nan 0.000 0.446 164 A N 2.753 125.581 122.820 0.013 0.000 2.513 164 A HA 0.050 4.370 4.320 0.000 0.000 0.293 164 A C 0.522 178.118 177.584 0.020 0.000 1.260 164 A CA 0.983 53.032 52.037 0.020 0.000 1.059 164 A CB -0.443 18.566 19.000 0.015 0.000 0.913 164 A HN 0.631 nan 8.150 nan 0.000 0.542 165 R N 2.513 123.030 120.500 0.027 0.000 2.510 165 R HA 0.268 4.608 4.340 0.000 0.000 0.294 165 R C -0.455 175.881 176.300 0.061 0.000 1.056 165 R CA -0.742 55.376 56.100 0.029 0.000 0.918 165 R CB 1.041 31.344 30.300 0.005 0.000 1.187 165 R HN 0.832 nan 8.270 nan 0.000 0.437 166 N N -0.058 118.699 118.700 0.095 0.000 2.780 166 N HA -0.182 4.558 4.740 0.000 0.000 0.248 166 N C -0.946 174.658 175.510 0.156 0.000 1.102 166 N CA 1.125 54.291 53.050 0.192 0.000 0.697 166 N CB -1.169 37.453 38.487 0.224 0.000 1.028 166 N HN 0.622 nan 8.380 nan 0.000 0.554 167 A N -0.537 122.347 122.820 0.106 0.000 2.320 167 A HA 0.722 5.042 4.320 0.000 0.000 0.334 167 A C 0.314 177.951 177.584 0.089 0.000 1.147 167 A CA -0.524 51.550 52.037 0.062 0.000 0.820 167 A CB 1.700 20.725 19.000 0.042 0.000 1.218 167 A HN 0.087 nan 8.150 nan 0.000 0.482 168 V N 3.143 123.105 119.914 0.080 0.000 2.259 168 V HA 0.350 4.470 4.120 0.000 0.000 0.267 168 V C -0.431 175.695 176.094 0.053 0.000 1.051 168 V CA -0.125 62.225 62.300 0.083 0.000 0.830 168 V CB 0.394 32.306 31.823 0.149 0.000 1.080 168 V HN 0.634 nan 8.190 nan 0.000 0.467 169 V N 2.615 122.549 119.914 0.033 0.000 2.815 169 V HA 0.878 4.998 4.120 0.000 0.000 0.314 169 V C 0.262 176.386 176.094 0.050 0.000 1.064 169 V CA -0.869 61.460 62.300 0.047 0.000 0.952 169 V CB 1.988 33.844 31.823 0.056 0.000 1.020 169 V HN 0.713 nan 8.190 nan 0.000 0.439 170 A N 1.857 124.740 122.820 0.106 0.000 2.360 170 A HA 0.701 5.021 4.320 0.000 0.000 0.309 170 A C -0.070 177.820 177.584 0.510 0.000 1.311 170 A CA -0.306 51.845 52.037 0.191 0.000 0.805 170 A CB 0.723 19.705 19.000 -0.031 0.000 1.144 170 A HN 0.677 nan 8.150 nan 0.000 0.486 171 S N 2.401 118.340 115.700 0.398 0.000 2.537 171 S HA 0.469 4.939 4.470 0.000 0.000 0.275 171 S C 0.128 174.769 174.600 0.069 0.000 1.272 171 S CA -0.292 58.063 58.200 0.259 0.000 1.050 171 S CB 0.814 64.085 63.200 0.119 0.000 0.961 171 S HN 0.804 nan 8.310 nan 0.000 0.496 172 M N 2.652 122.029 119.600 -0.372 0.000 2.314 172 M HA 0.275 4.755 4.480 0.000 0.000 0.342 172 M C -0.674 175.480 176.300 -0.243 0.000 1.171 172 M CA -0.592 54.196 55.300 -0.853 0.000 1.098 172 M CB 0.833 32.776 32.600 -1.094 0.000 1.559 172 M HN 0.411 nan 8.290 nan 0.000 0.459 173 D N 3.302 123.652 120.400 -0.082 0.000 2.359 173 D HA 0.151 4.791 4.640 0.000 0.000 0.250 173 D C 0.044 176.260 176.300 -0.141 0.000 1.264 173 D CA -0.085 53.835 54.000 -0.134 0.000 0.911 173 D CB 0.324 40.924 40.800 -0.333 0.000 1.056 173 D HN 0.637 nan 8.370 nan 0.000 0.499 174 C N 1.922 121.146 119.300 -0.127 0.000 2.558 174 C HA 0.084 4.544 4.460 0.000 0.000 0.288 174 C C 1.155 176.052 174.990 -0.154 0.000 1.338 174 C CA 0.055 58.990 59.018 -0.139 0.000 1.760 174 C CB -0.922 26.754 27.740 -0.106 0.000 2.159 174 C HN 0.719 nan 8.230 nan 0.000 0.518 175 S N 1.754 117.375 115.700 -0.131 0.000 2.558 175 S HA 0.126 4.596 4.470 0.000 0.000 0.291 175 S C 0.673 175.190 174.600 -0.138 0.000 1.306 175 S CA 0.295 58.422 58.200 -0.122 0.000 1.056 175 S CB 0.111 63.252 63.200 -0.099 0.000 0.836 175 S HN 0.611 nan 8.310 nan 0.000 0.504 176 R N -1.119 119.304 120.500 -0.128 0.000 3.951 176 R HA -0.126 4.214 4.340 0.000 0.000 0.352 176 R C -0.765 175.447 176.300 -0.147 0.000 1.178 176 R CA 0.837 56.863 56.100 -0.122 0.000 0.949 176 R CB -2.829 27.404 30.300 -0.112 0.000 1.452 176 R HN 0.567 nan 8.270 nan 0.000 0.540 177 V N 0.866 120.668 119.914 -0.187 0.000 2.383 177 V HA 0.521 4.641 4.120 0.000 0.000 0.275 177 V C 1.413 177.340 176.094 -0.279 0.000 1.036 177 V CA 0.283 62.449 62.300 -0.223 0.000 0.889 177 V CB 1.588 33.253 31.823 -0.264 0.000 0.985 177 V HN 0.369 nan 8.190 nan 0.000 0.459 178 G N 3.190 111.852 108.800 -0.230 0.000 2.543 178 G HA2 0.349 4.309 3.960 0.000 0.000 0.290 178 G HA3 0.349 4.309 3.960 0.000 0.000 0.290 178 G C -0.978 173.732 174.900 -0.317 0.000 1.310 178 G CA -0.781 44.186 45.100 -0.221 0.000 1.025 178 G HN 0.681 nan 8.290 nan 0.000 0.502 179 W N 1.415 122.633 121.300 -0.137 0.000 2.565 179 W HA 0.309 4.969 4.660 0.000 0.000 0.325 179 W C 0.624 177.065 176.519 -0.131 0.000 1.408 179 W CA -0.177 57.086 57.345 -0.137 0.000 1.350 179 W CB 0.586 30.016 29.460 -0.050 0.000 1.426 179 W HN 0.010 nan 8.180 nan 0.000 0.538 180 K N 3.441 123.804 120.400 -0.061 0.000 2.139 180 K HA 0.513 4.833 4.320 0.000 0.000 0.243 180 K C -0.238 176.529 176.600 0.277 0.000 0.983 180 K CA -1.437 54.862 56.287 0.020 0.000 0.890 180 K CB 1.242 33.659 32.500 -0.138 0.000 1.090 180 K HN 0.328 nan 8.250 nan 0.000 0.445 181 R N 0.436 121.127 120.500 0.319 0.000 2.265 181 R HA 0.230 4.570 4.340 0.000 0.000 0.314 181 R C -0.350 176.246 176.300 0.494 0.000 1.053 181 R CA -0.455 55.866 56.100 0.369 0.000 0.931 181 R CB 0.896 31.340 30.300 0.241 0.000 1.024 181 R HN 0.226 nan 8.270 nan 0.000 0.457 182 V N 4.031 124.259 119.914 0.523 0.000 2.485 182 V HA 0.053 4.173 4.120 0.000 0.000 0.287 182 V C 0.696 177.018 176.094 0.381 0.000 1.022 182 V CA 0.471 63.036 62.300 0.442 0.000 1.067 182 V CB 0.700 32.766 31.823 0.406 0.000 0.967 182 V HN 0.948 nan 8.190 nan 0.000 0.479 183 T N 1.017 115.788 114.554 0.361 0.000 2.907 183 T HA 0.446 4.796 4.350 0.000 0.000 0.290 183 T C 0.707 175.488 174.700 0.135 0.000 1.066 183 T CA -0.011 62.240 62.100 0.252 0.000 1.012 183 T CB 1.971 70.941 68.868 0.169 0.000 1.184 183 T HN 0.595 nan 8.240 nan 0.000 0.522 184 S N -0.207 115.419 115.700 -0.123 0.000 2.524 184 S HA 0.391 4.861 4.470 0.000 0.000 0.215 184 S C 0.804 174.634 174.600 -1.283 0.000 0.986 184 S CA 0.215 58.053 58.200 -0.603 0.000 0.911 184 S CB -0.547 62.573 63.200 -0.133 0.000 0.805 184 S HN 1.361 nan 8.310 nan 0.000 0.501 185 S N 0.271 115.410 115.700 -0.935 0.000 2.752 185 S HA 0.724 5.194 4.470 0.000 0.000 0.284 185 S C -1.502 172.931 174.600 -0.279 0.000 1.189 185 S CA -0.991 56.697 58.200 -0.852 0.000 0.835 185 S CB 0.782 63.723 63.200 -0.432 0.000 1.192 185 S HN 0.184 nan 8.310 nan 0.000 0.506 186 I N 2.054 122.554 120.570 -0.117 0.000 2.498 186 I HA 0.427 4.597 4.170 0.000 0.000 0.290 186 I C -2.452 173.623 176.117 -0.070 0.000 1.032 186 I CA -2.134 59.152 61.300 -0.023 0.000 1.073 186 I CB 2.389 40.412 38.000 0.038 0.000 1.251 186 I HN 0.593 nan 8.210 nan 0.000 0.426 187 P HA 0.225 nan 4.420 nan 0.000 0.225 187 P C 0.456 177.715 177.300 -0.068 0.000 1.830 187 P CA -0.238 62.824 63.100 -0.062 0.000 1.051 187 P CB 0.282 31.953 31.700 -0.048 0.000 1.929 188 S N 0.680 116.360 115.700 -0.034 0.000 2.400 188 S HA -0.144 4.326 4.470 0.000 0.000 0.232 188 S C 1.698 176.359 174.600 0.102 0.000 1.025 188 S CA 1.509 59.745 58.200 0.062 0.000 0.993 188 S CB -0.714 62.564 63.200 0.130 0.000 0.808 188 S HN 0.544 nan 8.310 nan 0.000 0.478 189 S N 0.788 116.517 115.700 0.049 0.000 2.660 189 S HA 0.184 4.654 4.470 0.000 0.000 0.228 189 S C 0.533 175.158 174.600 0.040 0.000 0.966 189 S CA -0.255 57.971 58.200 0.043 0.000 0.940 189 S CB -0.653 62.560 63.200 0.022 0.000 0.773 189 S HN 0.275 nan 8.310 nan 0.000 0.535 190 V N 0.305 120.244 119.914 0.043 0.000 3.166 190 V HA 0.387 4.507 4.120 0.000 0.000 0.317 190 V C 0.248 176.379 176.094 0.061 0.000 1.136 190 V CA -1.458 60.863 62.300 0.036 0.000 1.035 190 V CB 1.030 32.859 31.823 0.011 0.000 1.110 190 V HN 0.215 nan 8.190 nan 0.000 0.450 191 D N 2.676 123.106 120.400 0.049 0.000 2.533 191 D HA 0.006 4.646 4.640 0.000 0.000 0.236 191 D C -1.398 174.955 176.300 0.089 0.000 1.137 191 D CA -0.809 53.228 54.000 0.062 0.000 0.867 191 D CB 1.769 42.594 40.800 0.042 0.000 1.170 191 D HN 0.296 nan 8.370 nan 0.000 0.474 192 P HA -0.177 nan 4.420 nan 0.000 0.218 192 P C 0.821 178.197 177.300 0.127 0.000 1.146 192 P CA 0.945 64.191 63.100 0.243 0.000 0.813 192 P CB 0.312 32.152 31.700 0.234 0.000 0.778 193 N N -0.451 118.296 118.700 0.079 0.000 2.309 193 N HA -0.066 4.674 4.740 0.000 0.000 0.182 193 N C 1.805 177.333 175.510 0.030 0.000 1.018 193 N CA 0.747 53.828 53.050 0.051 0.000 0.876 193 N CB -0.647 37.865 38.487 0.040 0.000 0.972 193 N HN 0.085 nan 8.380 nan 0.000 0.434 194 V N 0.700 120.626 119.914 0.020 0.000 2.379 194 V HA -0.119 4.001 4.120 0.000 0.000 0.245 194 V C 2.434 178.513 176.094 -0.025 0.000 1.044 194 V CA 0.942 63.244 62.300 0.004 0.000 1.036 194 V CB -0.363 31.461 31.823 0.002 0.000 0.664 194 V HN 0.022 nan 8.190 nan 0.000 0.453 195 V N 0.679 120.549 119.914 -0.073 0.000 2.343 195 V HA -0.306 3.814 4.120 0.000 0.000 0.247 195 V C 2.088 178.119 176.094 -0.105 0.000 1.051 195 V CA 2.417 64.605 62.300 -0.187 0.000 1.036 195 V CB -1.099 30.399 31.823 -0.541 0.000 0.654 195 V HN 0.641 nan 8.190 nan 0.000 0.451 196 N N -0.225 118.458 118.700 -0.028 0.000 2.192 196 N HA -0.191 4.549 4.740 0.000 0.000 0.188 196 N C 1.727 177.246 175.510 0.014 0.000 1.013 196 N CA 1.641 54.700 53.050 0.016 0.000 0.863 196 N CB -0.208 38.307 38.487 0.047 0.000 0.990 196 N HN 0.491 nan 8.380 nan 0.000 0.430 197 T N 1.068 115.631 114.554 0.014 0.000 2.778 197 T HA -0.147 4.203 4.350 0.000 0.000 0.269 197 T C 1.897 176.628 174.700 0.051 0.000 1.050 197 T CA 1.292 63.410 62.100 0.030 0.000 1.137 197 T CB -0.189 68.698 68.868 0.032 0.000 0.860 197 T HN 0.465 nan 8.240 nan 0.000 0.468 198 I N -2.550 118.053 120.570 0.055 0.000 4.187 198 I HA 0.425 4.595 4.170 0.000 0.000 0.326 198 I C 0.234 176.426 176.117 0.125 0.000 1.302 198 I CA -0.201 61.171 61.300 0.120 0.000 1.196 198 I CB 0.253 38.332 38.000 0.131 0.000 1.095 198 I HN -0.062 nan 8.210 nan 0.000 0.411 199 L N 3.460 124.708 121.223 0.041 0.000 2.287 199 L HA 0.570 4.910 4.340 0.000 0.000 0.280 199 L C -1.823 175.048 176.870 0.001 0.000 1.055 199 L CA -2.223 52.627 54.840 0.016 0.000 0.863 199 L CB 0.669 42.705 42.059 -0.039 0.000 1.245 199 L HN -0.122 nan 8.230 nan 0.000 0.432 200 P HA -0.002 nan 4.420 nan 0.000 0.216 200 P C -0.330 176.951 177.300 -0.032 0.000 1.150 200 P CA 1.274 64.334 63.100 -0.066 0.000 0.837 200 P CB 0.332 31.929 31.700 -0.173 0.000 0.786 201 A N -2.538 120.209 122.820 -0.123 0.000 2.515 201 A HA 0.649 4.969 4.320 0.000 0.000 0.292 201 A C -1.351 176.146 177.584 -0.145 0.000 1.065 201 A CA -0.708 51.211 52.037 -0.197 0.000 0.641 201 A CB 0.787 19.519 19.000 -0.448 0.000 1.306 201 A HN -0.160 nan 8.150 nan 0.000 0.441 202 R N -0.246 120.196 120.500 -0.097 0.000 2.561 202 R HA 0.565 4.905 4.340 0.000 0.000 0.297 202 R C -1.342 174.959 176.300 0.002 0.000 0.969 202 R CA -0.754 55.331 56.100 -0.026 0.000 0.879 202 R CB 2.009 32.299 30.300 -0.017 0.000 1.178 202 R HN 0.699 nan 8.270 nan 0.000 0.445 203 L N 2.397 123.624 121.223 0.007 0.000 2.305 203 L HA 0.572 4.912 4.340 0.000 0.000 0.281 203 L C -0.779 176.005 176.870 -0.143 0.000 1.085 203 L CA 0.148 54.834 54.840 -0.256 0.000 0.813 203 L CB 1.421 43.393 42.059 -0.145 0.000 1.157 203 L HN 0.743 nan 8.230 nan 0.000 0.436 204 A N 5.545 128.219 122.820 -0.243 0.000 2.287 204 A HA 0.730 5.050 4.320 0.000 0.000 0.317 204 A C -1.106 176.414 177.584 -0.106 0.000 1.220 204 A CA -0.536 51.420 52.037 -0.134 0.000 0.835 204 A CB 0.995 19.918 19.000 -0.129 0.000 1.180 204 A HN 0.558 nan 8.150 nan 0.000 0.500 205 V N 3.321 123.231 119.914 -0.007 0.000 2.487 205 V HA 0.613 4.733 4.120 0.000 0.000 0.298 205 V C 0.157 176.290 176.094 0.065 0.000 1.028 205 V CA -0.563 61.740 62.300 0.006 0.000 0.860 205 V CB 1.518 33.423 31.823 0.137 0.000 0.991 205 V HN 0.963 nan 8.190 nan 0.000 0.427 206 R N 1.951 122.473 120.500 0.036 0.000 2.686 206 R HA 0.577 4.917 4.340 0.000 0.000 0.283 206 R C -0.605 175.811 176.300 0.193 0.000 0.978 206 R CA -0.411 55.759 56.100 0.117 0.000 0.897 206 R CB 2.132 32.471 30.300 0.065 0.000 1.192 206 R HN 0.705 nan 8.270 nan 0.000 0.457 207 S N 0.722 116.579 115.700 0.263 0.000 2.465 207 S HA 0.027 4.497 4.470 0.000 0.000 0.279 207 S C 1.316 176.007 174.600 0.153 0.000 1.201 207 S CA -0.242 58.133 58.200 0.291 0.000 1.053 207 S CB 0.992 64.287 63.200 0.159 0.000 0.953 207 S HN 0.706 nan 8.310 nan 0.000 0.488 208 S N 4.657 120.435 115.700 0.130 0.000 2.440 208 S HA -0.049 4.421 4.470 0.000 0.000 0.238 208 S C 0.599 175.248 174.600 0.081 0.000 1.010 208 S CA 0.960 59.217 58.200 0.095 0.000 0.972 208 S CB -0.922 62.323 63.200 0.076 0.000 0.774 208 S HN 0.872 nan 8.310 nan 0.000 0.501 209 I N -3.521 117.097 120.570 0.080 0.000 3.191 209 I HA 0.630 4.800 4.170 0.000 0.000 0.313 209 I C -1.281 174.863 176.117 0.046 0.000 1.193 209 I CA -1.425 59.910 61.300 0.058 0.000 0.968 209 I CB 1.883 39.916 38.000 0.056 0.000 1.262 209 I HN -0.300 nan 8.210 nan 0.000 0.456 210 K N 3.413 123.832 120.400 0.031 0.000 2.292 210 K HA 0.487 4.807 4.320 0.000 0.000 0.270 210 K C -2.414 174.194 176.600 0.013 0.000 1.062 210 K CA -1.557 54.741 56.287 0.017 0.000 0.916 210 K CB 0.848 33.357 32.500 0.014 0.000 1.166 210 K HN 0.500 nan 8.250 nan 0.000 0.458 211 P HA -0.038 nan 4.420 nan 0.000 0.272 211 P C 0.790 178.092 177.300 0.003 0.000 1.230 211 P CA -0.146 62.958 63.100 0.006 0.000 0.788 211 P CB 0.706 32.402 31.700 -0.007 0.000 0.949 212 T N -1.884 112.674 114.554 0.007 0.000 2.962 212 T HA 0.039 4.389 4.350 0.000 0.000 0.270 212 T C 0.716 175.417 174.700 0.001 0.000 1.088 212 T CA 0.664 62.767 62.100 0.005 0.000 1.127 212 T CB -0.312 68.561 68.868 0.008 0.000 0.883 212 T HN 0.212 nan 8.240 nan 0.000 0.493 213 V N 0.835 120.748 119.914 -0.002 0.000 2.841 213 V HA 0.436 4.556 4.120 0.000 0.000 0.310 213 V C -0.104 175.980 176.094 -0.016 0.000 1.090 213 V CA -1.204 61.092 62.300 -0.006 0.000 0.930 213 V CB 2.183 34.005 31.823 -0.002 0.000 1.014 213 V HN 0.274 nan 8.190 nan 0.000 0.425 214 S N 3.636 119.325 115.700 -0.019 0.000 2.546 214 S HA 0.316 4.786 4.470 0.000 0.000 0.290 214 S C -0.286 174.292 174.600 -0.037 0.000 1.290 214 S CA 0.173 58.353 58.200 -0.033 0.000 1.069 214 S CB 0.027 63.212 63.200 -0.026 0.000 0.846 214 S HN 0.998 nan 8.310 nan 0.000 0.495 215 D N 0.257 120.618 120.400 -0.065 0.000 2.643 215 D HA 0.444 5.084 4.640 0.000 0.000 0.283 215 D C -0.972 175.262 176.300 -0.110 0.000 1.242 215 D CA -0.669 53.296 54.000 -0.060 0.000 0.863 215 D CB 1.268 42.046 40.800 -0.036 0.000 1.382 215 D HN 0.345 nan 8.370 nan 0.000 0.444 216 T N -0.311 114.204 114.554 -0.066 0.000 3.008 216 T HA 0.489 4.839 4.350 0.000 0.000 0.328 216 T C -2.232 172.487 174.700 0.031 0.000 1.020 216 T CA -1.347 60.713 62.100 -0.067 0.000 1.043 216 T CB 1.251 70.124 68.868 0.007 0.000 1.010 216 T HN 0.286 nan 8.240 nan 0.000 0.466 217 P HA 0.344 nan 4.420 nan 0.000 0.249 217 P C 0.686 178.186 177.300 0.333 0.000 1.229 217 P CA 0.256 63.488 63.100 0.221 0.000 0.788 217 P CB 0.293 32.158 31.700 0.274 0.000 1.072 218 G N -0.797 108.248 108.800 0.407 0.000 2.554 218 G HA2 0.525 4.485 3.960 0.000 0.000 0.306 218 G HA3 0.525 4.485 3.960 0.000 0.000 0.306 218 G C -1.834 173.224 174.900 0.264 0.000 1.320 218 G CA -0.663 44.590 45.100 0.256 0.000 0.800 218 G HN -0.125 nan 8.290 nan 0.000 0.481 219 K N -0.412 120.029 120.400 0.069 0.000 2.435 219 K HA 0.602 4.922 4.320 0.000 0.000 0.251 219 K C -1.318 175.206 176.600 -0.126 0.000 0.954 219 K CA -0.776 55.530 56.287 0.030 0.000 0.820 219 K CB 2.874 35.384 32.500 0.016 0.000 1.292 219 K HN 0.301 nan 8.250 nan 0.000 0.436 220 L N 2.470 123.494 121.223 -0.332 0.000 2.296 220 L HA 0.476 4.816 4.340 0.000 0.000 0.286 220 L C -1.121 175.393 176.870 -0.593 0.000 1.023 220 L CA -0.884 53.764 54.840 -0.320 0.000 0.812 220 L CB 0.439 42.293 42.059 -0.342 0.000 1.223 220 L HN 0.480 nan 8.230 nan 0.000 0.421 221 Y N 2.018 122.244 120.300 -0.124 0.000 2.409 221 Y HA 0.533 5.083 4.550 0.000 0.000 0.343 221 Y C -0.036 175.775 175.900 -0.148 0.000 0.973 221 Y CA -0.881 57.149 58.100 -0.116 0.000 1.064 221 Y CB 2.234 40.666 38.460 -0.046 0.000 1.207 221 Y HN 0.275 nan 8.280 nan 0.000 0.452 222 V N 5.221 125.090 119.914 -0.074 0.000 2.472 222 V HA 0.535 4.655 4.120 0.000 0.000 0.290 222 V C -0.721 175.231 176.094 -0.237 0.000 1.037 222 V CA -0.626 61.537 62.300 -0.229 0.000 0.908 222 V CB 0.801 32.349 31.823 -0.459 0.000 0.985 222 V HN 0.660 nan 8.190 nan 0.000 0.454 223 I N 7.358 127.778 120.570 -0.251 0.000 2.412 223 I HA 0.524 4.694 4.170 0.000 0.000 0.279 223 I C 0.423 176.364 176.117 -0.293 0.000 1.063 223 I CA -0.206 60.971 61.300 -0.205 0.000 1.193 223 I CB 0.748 38.675 38.000 -0.122 0.000 1.370 223 I HN 0.746 nan 8.210 nan 0.000 0.479 224 A N 4.299 126.904 122.820 -0.358 0.000 2.312 224 A HA 0.794 5.114 4.320 0.000 0.000 0.328 224 A C -0.081 177.426 177.584 -0.129 0.000 1.158 224 A CA -0.381 51.456 52.037 -0.333 0.000 0.821 224 A CB 1.154 19.822 19.000 -0.553 0.000 1.170 224 A HN 0.558 nan 8.150 nan 0.000 0.490 225 S N 1.091 116.771 115.700 -0.034 0.000 2.614 225 S HA 0.710 5.180 4.470 0.000 0.000 0.288 225 S C -0.477 174.176 174.600 0.088 0.000 1.137 225 S CA -0.504 57.710 58.200 0.023 0.000 0.992 225 S CB 0.970 64.094 63.200 -0.127 0.000 1.026 225 S HN 0.899 nan 8.310 nan 0.000 0.486 226 M N 1.775 121.432 119.600 0.095 0.000 2.813 226 M HA 0.838 5.318 4.480 0.000 0.000 0.270 226 M C -1.775 174.527 176.300 0.002 0.000 1.267 226 M CA -1.076 54.279 55.300 0.091 0.000 0.822 226 M CB 1.645 34.427 32.600 0.302 0.000 1.671 226 M HN 0.285 nan 8.290 nan 0.000 0.468 227 V N 0.439 120.346 119.914 -0.011 0.000 2.604 227 V HA 0.737 4.857 4.120 0.000 0.000 0.305 227 V C -0.891 175.344 176.094 0.236 0.000 1.043 227 V CA -0.681 61.652 62.300 0.055 0.000 0.888 227 V CB 1.481 33.374 31.823 0.118 0.000 0.995 227 V HN 0.900 nan 8.190 nan 0.000 0.429 228 L N 3.830 125.147 121.223 0.157 0.000 2.330 228 L HA 0.725 5.065 4.340 0.000 0.000 0.271 228 L C 0.927 177.863 176.870 0.110 0.000 1.013 228 L CA -0.632 54.267 54.840 0.097 0.000 0.816 228 L CB 2.150 43.896 42.059 -0.522 0.000 1.287 228 L HN 0.642 nan 8.230 nan 0.000 0.435 229 R N 0.092 120.734 120.500 0.237 0.000 2.171 229 R HA 0.230 4.570 4.340 0.000 0.000 0.171 229 R C -0.642 175.820 176.300 0.269 0.000 1.662 229 R CA -0.009 56.155 56.100 0.107 0.000 1.323 229 R CB 0.330 30.425 30.300 -0.341 0.000 1.180 229 R HN 0.593 nan 8.270 nan 0.000 0.474 230 D N 4.091 124.621 120.400 0.217 0.000 2.359 230 D HA 0.255 4.896 4.640 0.000 0.000 0.230 230 D C -2.243 174.149 176.300 0.153 0.000 1.118 230 D CA -1.510 52.583 54.000 0.156 0.000 0.844 230 D CB 1.509 42.342 40.800 0.054 0.000 1.059 230 D HN 0.042 nan 8.370 nan 0.000 0.493 231 P HA -0.059 nan 4.420 nan 0.000 0.266 231 P C -0.199 177.030 177.300 -0.119 0.000 1.186 231 P CA -0.036 62.941 63.100 -0.204 0.000 0.767 231 P CB 0.748 32.313 31.700 -0.227 0.000 0.820 232 V N -2.024 117.790 119.914 -0.166 0.000 3.178 232 V HA 0.442 4.562 4.120 0.000 0.000 0.302 232 V C -0.668 175.350 176.094 -0.126 0.000 1.262 232 V CA -1.151 61.093 62.300 -0.094 0.000 1.030 232 V CB 2.015 33.819 31.823 -0.031 0.000 1.074 232 V HN 0.389 nan 8.190 nan 0.000 0.438 233 D N 3.785 124.133 120.400 -0.087 0.000 2.401 233 D HA 0.280 4.920 4.640 0.000 0.000 0.254 233 D C -1.261 174.982 176.300 -0.094 0.000 1.192 233 D CA -1.536 52.411 54.000 -0.089 0.000 0.885 233 D CB 2.004 42.769 40.800 -0.059 0.000 1.147 233 D HN 0.445 nan 8.370 nan 0.000 0.478 234 P HA -0.217 nan 4.420 nan 0.000 0.218 234 P C 1.190 178.429 177.300 -0.103 0.000 1.152 234 P CA 1.717 64.722 63.100 -0.160 0.000 0.857 234 P CB -0.208 31.386 31.700 -0.176 0.000 0.787 235 T N -3.420 111.098 114.554 -0.060 0.000 3.055 235 T HA 0.021 4.371 4.350 0.000 0.000 0.265 235 T C 1.716 176.417 174.700 0.001 0.000 1.111 235 T CA 0.589 62.677 62.100 -0.020 0.000 1.118 235 T CB -0.917 67.941 68.868 -0.017 0.000 0.909 235 T HN 0.101 nan 8.240 nan 0.000 0.501 236 L N 0.267 121.486 121.223 -0.007 0.000 2.585 236 L HA 0.339 4.679 4.340 0.000 0.000 0.226 236 L C 0.947 177.837 176.870 0.034 0.000 1.113 236 L CA -0.346 54.501 54.840 0.011 0.000 0.876 236 L CB -0.386 41.673 42.059 0.000 0.000 1.072 236 L HN 0.153 nan 8.230 nan 0.000 0.468 237 N N 1.965 120.686 118.700 0.036 0.000 2.405 237 N HA 0.102 4.842 4.740 0.000 0.000 0.260 237 N C -0.148 175.468 175.510 0.176 0.000 1.152 237 N CA 0.345 53.447 53.050 0.087 0.000 0.948 237 N CB 0.642 39.151 38.487 0.036 0.000 1.111 237 N HN 0.201 nan 8.380 nan 0.000 0.485 238 T N 0.000 114.647 114.554 0.155 0.000 3.816 238 T HA 0.000 4.350 4.350 0.000 0.000 0.228 238 T CA 0.000 62.180 62.100 0.133 0.000 1.349 238 T CB 0.000 68.907 68.868 0.065 0.000 0.612 238 T HN 0.000 nan 8.240 nan 0.000 0.658