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 1ngm_1_M DATA FIRST_RESID 61 DATA SEQUENCE SGIVPTLQNI VATVTLGCRL DLKTVALHAR NAEYNPKRFA AVIMRIREPK DATA SEQUENCE TTALIFASGK MVVTGAKSED DSKLASRKYA RIIQKIGFAA KFTDFKIQNI DATA SEQUENCE VGSCDVKFPI RLEGLAFSHG TFSSYEPELF PGLIYRMVKP KIVLLIFVSG DATA SEQUENCE KIVLTGAKQR EEIYQAFEAI YPVLSEFRKM 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 61 S HA 0.000 nan 4.470 nan 0.000 0.327 61 S C 0.000 174.491 174.600 -0.181 0.000 1.055 61 S CA 0.000 58.117 58.200 -0.139 0.000 1.107 61 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 62 G N 2.531 111.262 108.800 -0.115 0.000 2.317 62 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.227 62 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.227 62 G C -0.137 174.691 174.900 -0.119 0.000 1.042 62 G CA 0.043 45.083 45.100 -0.100 0.000 0.623 62 G HN 0.670 nan 8.290 nan 0.000 0.509 63 I N 1.592 122.082 120.570 -0.134 0.000 2.321 63 I HA 0.573 4.743 4.170 -0.000 0.000 0.291 63 I C -0.098 175.890 176.117 -0.216 0.000 0.998 63 I CA -0.938 60.261 61.300 -0.169 0.000 1.227 63 I CB 2.043 39.936 38.000 -0.179 0.000 1.368 63 I HN -0.073 nan 8.210 nan 0.000 0.466 64 V N 8.331 128.046 119.914 -0.333 0.000 2.326 64 V HA 0.328 4.448 4.120 -0.000 0.000 0.281 64 V C -2.072 173.739 176.094 -0.472 0.000 1.015 64 V CA -1.719 60.285 62.300 -0.493 0.000 0.823 64 V CB 1.276 32.786 31.823 -0.522 0.000 1.009 64 V HN 0.589 nan 8.190 nan 0.000 0.436 65 P HA 0.057 nan 4.420 nan 0.000 0.263 65 P C 0.205 177.453 177.300 -0.086 0.000 1.175 65 P CA 0.374 63.293 63.100 -0.302 0.000 0.761 65 P CB 0.232 31.832 31.700 -0.167 0.000 0.794 66 T N 1.376 115.885 114.554 -0.076 0.000 2.889 66 T HA 0.309 4.659 4.350 -0.000 0.000 0.291 66 T C 0.082 174.803 174.700 0.035 0.000 0.995 66 T CA -0.863 61.230 62.100 -0.011 0.000 1.092 66 T CB 0.265 69.113 68.868 -0.033 0.000 0.954 66 T HN 0.026 nan 8.240 nan 0.000 0.506 67 L N 3.741 124.999 121.223 0.060 0.000 2.319 67 L HA 0.287 4.627 4.340 -0.000 0.000 0.280 67 L C 1.243 178.138 176.870 0.041 0.000 1.099 67 L CA 0.235 55.109 54.840 0.058 0.000 0.828 67 L CB 0.996 43.093 42.059 0.063 0.000 1.150 67 L HN 0.872 nan 8.230 nan 0.000 0.442 68 Q N 2.495 122.318 119.800 0.039 0.000 2.527 68 Q HA 0.158 4.498 4.340 -0.000 0.000 0.194 68 Q C 0.399 176.423 176.000 0.039 0.000 0.963 68 Q CA 0.358 56.183 55.803 0.036 0.000 0.861 68 Q CB 0.658 29.418 28.738 0.036 0.000 1.051 68 Q HN 0.628 nan 8.270 nan 0.000 0.605 69 N N 0.210 118.935 118.700 0.042 0.000 2.321 69 N HA 0.438 5.178 4.740 -0.000 0.000 0.299 69 N C -1.474 174.061 175.510 0.043 0.000 1.048 69 N CA -0.166 52.911 53.050 0.044 0.000 0.836 69 N CB 1.400 39.912 38.487 0.042 0.000 1.269 69 N HN 0.001 nan 8.380 nan 0.000 0.486 70 I N 3.020 123.621 120.570 0.052 0.000 2.362 70 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 70 I C -0.530 175.616 176.117 0.049 0.000 0.994 70 I CA -0.661 60.669 61.300 0.050 0.000 1.158 70 I CB 1.884 39.927 38.000 0.071 0.000 1.315 70 I HN 0.218 nan 8.210 nan 0.000 0.451 71 V N 6.668 126.596 119.914 0.024 0.000 2.417 71 V HA 0.856 4.976 4.120 -0.000 0.000 0.291 71 V C 0.030 176.107 176.094 -0.028 0.000 1.024 71 V CA -0.133 62.175 62.300 0.014 0.000 0.861 71 V CB 1.412 33.243 31.823 0.013 0.000 0.985 71 V HN 0.848 nan 8.190 nan 0.000 0.436 72 A N 3.979 126.779 122.820 -0.034 0.000 2.524 72 A HA 0.967 5.287 4.320 -0.000 0.000 0.286 72 A C -0.460 177.074 177.584 -0.082 0.000 1.203 72 A CA -0.478 51.477 52.037 -0.136 0.000 0.736 72 A CB 2.304 21.154 19.000 -0.249 0.000 1.322 72 A HN 0.695 nan 8.150 nan 0.000 0.424 73 T N -1.143 113.327 114.554 -0.140 0.000 2.883 73 T HA 0.648 4.998 4.350 -0.000 0.000 0.301 73 T C -1.703 172.976 174.700 -0.034 0.000 1.158 73 T CA -0.309 61.760 62.100 -0.051 0.000 1.007 73 T CB 1.376 70.213 68.868 -0.052 0.000 1.186 73 T HN 1.186 nan 8.240 nan 0.000 0.499 74 V N 2.250 122.191 119.914 0.045 0.000 2.971 74 V HA 0.619 4.739 4.120 -0.000 0.000 0.309 74 V C -0.187 175.924 176.094 0.030 0.000 1.130 74 V CA -0.895 61.447 62.300 0.071 0.000 0.964 74 V CB 2.334 34.289 31.823 0.221 0.000 1.029 74 V HN 1.019 nan 8.190 nan 0.000 0.427 75 T N 3.722 118.268 114.554 -0.012 0.000 2.823 75 T HA 0.582 4.932 4.350 -0.000 0.000 0.279 75 T C 0.756 175.462 174.700 0.010 0.000 0.998 75 T CA -0.259 61.836 62.100 -0.009 0.000 0.994 75 T CB 1.490 70.339 68.868 -0.033 0.000 0.960 75 T HN 0.492 nan 8.240 nan 0.000 0.448 76 L N 1.828 123.066 121.223 0.026 0.000 2.408 76 L HA 0.332 4.672 4.340 -0.000 0.000 0.215 76 L C 2.096 178.989 176.870 0.038 0.000 1.081 76 L CA 0.418 55.285 54.840 0.045 0.000 0.840 76 L CB -0.055 42.029 42.059 0.041 0.000 1.002 76 L HN 0.975 nan 8.230 nan 0.000 0.468 77 G N -0.183 108.630 108.800 0.021 0.000 2.213 77 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.226 77 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.226 77 G C 0.217 175.134 174.900 0.029 0.000 0.992 77 G CA -0.108 45.005 45.100 0.021 0.000 0.632 77 G HN 0.417 nan 8.290 nan 0.000 0.511 78 C N -0.074 119.247 119.300 0.036 0.000 2.797 78 C HA 0.899 5.359 4.460 -0.000 0.000 0.306 78 C C 0.535 175.544 174.990 0.032 0.000 1.207 78 C CA -1.760 57.293 59.018 0.058 0.000 1.507 78 C CB 1.679 29.489 27.740 0.117 0.000 2.028 78 C HN 0.506 nan 8.230 nan 0.000 0.475 79 R N 1.105 121.634 120.500 0.048 0.000 2.679 79 R HA 0.509 4.849 4.340 -0.000 0.000 0.268 79 R C -0.978 175.307 176.300 -0.025 0.000 1.044 79 R CA 0.144 56.254 56.100 0.016 0.000 1.105 79 R CB 0.304 30.630 30.300 0.043 0.000 0.989 79 R HN 0.783 nan 8.270 nan 0.000 0.447 80 L N 1.624 122.746 121.223 -0.168 0.000 2.409 80 L HA 0.181 4.521 4.340 -0.000 0.000 0.272 80 L C -0.048 176.664 176.870 -0.263 0.000 0.980 80 L CA -0.680 53.866 54.840 -0.490 0.000 0.826 80 L CB 2.043 43.730 42.059 -0.620 0.000 1.268 80 L HN 0.434 nan 8.230 nan 0.000 0.407 81 D N 3.285 123.623 120.400 -0.104 0.000 2.359 81 D HA 0.035 4.675 4.640 -0.000 0.000 0.250 81 D C 0.855 177.072 176.300 -0.138 0.000 1.264 81 D CA -0.210 53.799 54.000 0.014 0.000 0.911 81 D CB 1.187 42.124 40.800 0.228 0.000 1.056 81 D HN 0.327 nan 8.370 nan 0.000 0.499 82 L N 4.621 125.676 121.223 -0.280 0.000 2.191 82 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 82 L C 2.363 178.872 176.870 -0.602 0.000 1.103 82 L CA 1.226 55.718 54.840 -0.581 0.000 0.769 82 L CB -0.673 40.842 42.059 -0.907 0.000 0.908 82 L HN 0.453 nan 8.230 nan 0.000 0.438 83 K N -0.812 119.454 120.400 -0.224 0.000 2.025 83 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 83 K C 1.864 178.521 176.600 0.096 0.000 1.049 83 K CA 1.807 58.144 56.287 0.083 0.000 0.933 83 K CB -0.037 32.570 32.500 0.177 0.000 0.714 83 K HN 0.308 nan 8.250 nan 0.000 0.438 84 T N 1.614 116.243 114.554 0.124 0.000 2.622 84 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 84 T C 1.897 176.777 174.700 0.300 0.000 1.047 84 T CA 2.158 64.418 62.100 0.267 0.000 1.159 84 T CB -0.546 68.511 68.868 0.315 0.000 0.863 84 T HN 0.284 nan 8.240 nan 0.000 0.422 85 V N 0.492 120.497 119.914 0.152 0.000 2.759 85 V HA 0.116 4.236 4.120 -0.000 0.000 0.256 85 V C 2.484 178.628 176.094 0.083 0.000 1.080 85 V CA 1.294 63.660 62.300 0.111 0.000 1.101 85 V CB -1.429 30.365 31.823 -0.048 0.000 0.698 85 V HN 0.462 nan 8.190 nan 0.000 0.477 86 A N 0.479 123.328 122.820 0.049 0.000 1.975 86 A HA 0.306 4.626 4.320 -0.000 0.000 0.215 86 A C 2.018 179.641 177.584 0.066 0.000 1.170 86 A CA 1.092 53.171 52.037 0.070 0.000 0.656 86 A CB -0.407 18.671 19.000 0.130 0.000 0.821 86 A HN 0.547 nan 8.150 nan 0.000 0.449 87 L N -0.666 120.584 121.223 0.045 0.000 2.627 87 L HA 0.108 4.448 4.340 -0.000 0.000 0.232 87 L C 1.076 177.771 176.870 -0.291 0.000 1.150 87 L CA 0.244 55.030 54.840 -0.090 0.000 0.917 87 L CB -0.271 41.722 42.059 -0.110 0.000 1.104 87 L HN 0.457 nan 8.230 nan 0.000 0.445 88 H N -0.774 118.329 119.070 0.055 0.000 3.398 88 H HA 0.411 4.967 4.556 -0.000 0.000 0.260 88 H C 0.089 175.447 175.328 0.049 0.000 1.189 88 H CA 0.061 56.140 56.048 0.052 0.000 1.145 88 H CB 1.284 31.084 29.762 0.064 0.000 1.599 88 H HN 0.164 nan 8.280 nan 0.000 0.615 89 A N 1.167 124.060 122.820 0.121 0.000 2.332 89 A HA 0.367 4.687 4.320 -0.000 0.000 0.300 89 A C 1.230 178.852 177.584 0.062 0.000 1.153 89 A CA -0.621 51.471 52.037 0.092 0.000 0.764 89 A CB 1.730 20.786 19.000 0.093 0.000 1.174 89 A HN 0.245 nan 8.150 nan 0.000 0.467 90 R N 2.626 123.158 120.500 0.052 0.000 2.162 90 R HA -0.192 4.148 4.340 -0.000 0.000 0.245 90 R C -0.032 176.291 176.300 0.038 0.000 1.129 90 R CA 2.507 58.630 56.100 0.038 0.000 0.940 90 R CB -0.090 30.230 30.300 0.034 0.000 0.875 90 R HN 0.751 nan 8.270 nan 0.000 0.437 91 N N -0.672 118.056 118.700 0.047 0.000 3.044 91 N HA 0.258 4.998 4.740 -0.000 0.000 0.254 91 N C -1.056 174.489 175.510 0.058 0.000 1.253 91 N CA 0.489 53.568 53.050 0.048 0.000 0.944 91 N CB 1.896 40.411 38.487 0.048 0.000 1.217 91 N HN 0.361 nan 8.380 nan 0.000 0.498 92 A N 0.900 123.754 122.820 0.056 0.000 2.600 92 A HA -0.001 4.319 4.320 -0.000 0.000 0.252 92 A C 0.480 178.105 177.584 0.069 0.000 1.200 92 A CA -0.264 51.808 52.037 0.058 0.000 0.981 92 A CB 0.024 19.058 19.000 0.056 0.000 1.207 92 A HN 0.438 nan 8.150 nan 0.000 0.577 93 E N 0.397 120.638 120.200 0.069 0.000 3.254 93 E HA -0.253 4.097 4.350 -0.000 0.000 0.321 93 E C -0.860 175.823 176.600 0.137 0.000 0.718 93 E CA 0.819 57.267 56.400 0.080 0.000 1.140 93 E CB -0.632 29.096 29.700 0.047 0.000 0.764 93 E HN 0.568 nan 8.360 nan 0.000 0.501 94 Y N 3.626 123.925 120.300 -0.001 0.000 2.331 94 Y HA 0.416 4.966 4.550 -0.000 0.000 0.334 94 Y C -1.205 174.699 175.900 0.007 0.000 0.960 94 Y CA -1.763 56.333 58.100 -0.006 0.000 1.130 94 Y CB 1.206 39.652 38.460 -0.023 0.000 1.164 94 Y HN 0.450 nan 8.280 nan 0.000 0.458 95 N N 7.043 125.598 118.700 -0.242 0.000 2.623 95 N HA 0.398 5.138 4.740 -0.000 0.000 0.256 95 N C -2.855 172.485 175.510 -0.283 0.000 1.045 95 N CA -1.890 50.981 53.050 -0.298 0.000 0.863 95 N CB 1.978 40.414 38.487 -0.084 0.000 1.182 95 N HN 0.277 nan 8.380 nan 0.000 0.523 96 P HA -0.091 nan 4.420 nan 0.000 0.224 96 P C 1.140 178.406 177.300 -0.056 0.000 1.157 96 P CA 0.724 63.687 63.100 -0.228 0.000 0.799 96 P CB 0.483 32.023 31.700 -0.268 0.000 0.809 97 K N 0.527 120.886 120.400 -0.069 0.000 2.217 97 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 97 K C 2.036 178.650 176.600 0.024 0.000 1.051 97 K CA 0.912 57.189 56.287 -0.017 0.000 0.952 97 K CB 0.171 32.654 32.500 -0.030 0.000 0.736 97 K HN 0.157 nan 8.250 nan 0.000 0.453 98 R N -1.895 118.630 120.500 0.041 0.000 2.279 98 R HA 0.110 4.450 4.340 -0.000 0.000 0.195 98 R C -0.068 176.365 176.300 0.222 0.000 0.905 98 R CA -0.037 56.113 56.100 0.084 0.000 1.044 98 R CB 0.361 30.684 30.300 0.039 0.000 1.056 98 R HN -0.080 nan 8.270 nan 0.000 0.535 99 F N -0.543 119.407 119.950 -0.001 0.000 2.641 99 F HA 0.546 5.073 4.527 -0.000 0.000 0.308 99 F C -0.660 175.184 175.800 0.072 0.000 1.105 99 F CA -1.653 56.366 58.000 0.032 0.000 0.964 99 F CB 2.144 41.146 39.000 0.004 0.000 1.294 99 F HN -0.031 nan 8.300 nan 0.000 0.442 100 A N 2.685 125.261 122.820 -0.408 0.000 2.337 100 A HA 0.757 5.077 4.320 -0.000 0.000 0.227 100 A C 0.263 177.621 177.584 -0.376 0.000 1.259 100 A CA 0.727 52.636 52.037 -0.213 0.000 0.870 100 A CB -0.719 18.266 19.000 -0.025 0.000 0.927 100 A HN 0.952 nan 8.150 nan 0.000 0.497 101 A N -1.206 121.128 122.820 -0.810 0.000 2.437 101 A HA 0.676 4.996 4.320 -0.000 0.000 0.292 101 A C -0.810 176.569 177.584 -0.342 0.000 1.173 101 A CA -0.431 51.060 52.037 -0.909 0.000 0.785 101 A CB 0.926 18.797 19.000 -1.881 0.000 1.351 101 A HN 0.311 nan 8.150 nan 0.000 0.431 102 V N 1.570 121.263 119.914 -0.368 0.000 2.334 102 V HA 0.240 4.360 4.120 -0.000 0.000 0.267 102 V C -0.363 175.665 176.094 -0.111 0.000 1.040 102 V CA 0.093 62.292 62.300 -0.169 0.000 0.866 102 V CB 0.396 32.081 31.823 -0.231 0.000 1.019 102 V HN 0.561 nan 8.190 nan 0.000 0.468 103 I N 6.596 127.177 120.570 0.017 0.000 2.363 103 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 103 I C 0.106 176.228 176.117 0.008 0.000 1.075 103 I CA 0.540 61.852 61.300 0.020 0.000 1.333 103 I CB 0.375 38.418 38.000 0.071 0.000 1.415 103 I HN 0.535 nan 8.210 nan 0.000 0.502 104 M N 8.443 128.027 119.600 -0.027 0.000 2.149 104 M HA 0.398 4.878 4.480 -0.000 0.000 0.273 104 M C -1.175 175.165 176.300 0.066 0.000 0.972 104 M CA -0.623 54.691 55.300 0.023 0.000 0.984 104 M CB 1.247 33.863 32.600 0.028 0.000 1.699 104 M HN 0.553 nan 8.290 nan 0.000 0.462 105 R N 4.728 125.298 120.500 0.115 0.000 2.265 105 R HA 0.512 4.852 4.340 -0.000 0.000 0.319 105 R C -0.734 175.704 176.300 0.229 0.000 1.006 105 R CA -0.683 55.531 56.100 0.190 0.000 0.880 105 R CB 1.491 31.858 30.300 0.112 0.000 1.077 105 R HN 0.668 nan 8.270 nan 0.000 0.454 106 I N 3.566 124.329 120.570 0.323 0.000 2.396 106 I HA 0.107 4.277 4.170 -0.000 0.000 0.292 106 I C 1.111 177.242 176.117 0.024 0.000 0.999 106 I CA -0.564 60.781 61.300 0.075 0.000 1.310 106 I CB 1.623 39.483 38.000 -0.234 0.000 1.404 106 I HN 0.817 nan 8.210 nan 0.000 0.496 107 R N 4.056 124.557 120.500 0.001 0.000 2.200 107 R HA 0.106 4.446 4.340 -0.000 0.000 0.208 107 R C -0.249 176.041 176.300 -0.018 0.000 1.033 107 R CA 0.665 56.767 56.100 0.003 0.000 1.000 107 R CB 0.432 30.736 30.300 0.006 0.000 0.906 107 R HN 0.604 nan 8.270 nan 0.000 0.462 108 E N 0.390 120.560 120.200 -0.050 0.000 2.302 108 E HA 0.262 4.612 4.350 -0.000 0.000 0.263 108 E C -2.652 173.887 176.600 -0.101 0.000 0.897 108 E CA -2.151 54.214 56.400 -0.058 0.000 0.809 108 E CB 2.360 32.032 29.700 -0.046 0.000 1.270 108 E HN 0.016 nan 8.360 nan 0.000 0.410 109 P HA 0.075 nan 4.420 nan 0.000 0.286 109 P C -0.688 176.601 177.300 -0.019 0.000 1.269 109 P CA -0.650 62.423 63.100 -0.044 0.000 0.787 109 P CB 0.613 32.295 31.700 -0.031 0.000 0.920 110 K N 3.143 123.545 120.400 0.004 0.000 2.476 110 K HA 0.048 4.368 4.320 -0.000 0.000 0.273 110 K C -0.340 176.300 176.600 0.067 0.000 1.056 110 K CA 1.317 57.623 56.287 0.032 0.000 1.150 110 K CB -0.593 31.923 32.500 0.028 0.000 0.838 110 K HN 0.722 nan 8.250 nan 0.000 0.486 111 T N 0.210 114.833 114.554 0.116 0.000 2.733 111 T HA 0.258 4.608 4.350 -0.000 0.000 0.312 111 T C -0.919 173.915 174.700 0.223 0.000 1.590 111 T CA -1.014 61.195 62.100 0.181 0.000 1.005 111 T CB 1.537 70.567 68.868 0.271 0.000 1.528 111 T HN 0.331 nan 8.240 nan 0.000 0.496 112 T N 1.112 115.763 114.554 0.161 0.000 2.848 112 T HA 0.797 5.147 4.350 -0.000 0.000 0.285 112 T C -0.733 173.934 174.700 -0.055 0.000 0.995 112 T CA -0.652 61.492 62.100 0.073 0.000 0.970 112 T CB 1.433 70.322 68.868 0.036 0.000 0.976 112 T HN 1.112 nan 8.240 nan 0.000 0.441 113 A N 3.734 126.391 122.820 -0.272 0.000 2.335 113 A HA 0.772 5.092 4.320 -0.000 0.000 0.304 113 A C -0.572 176.847 177.584 -0.274 0.000 1.118 113 A CA -0.723 51.049 52.037 -0.442 0.000 0.757 113 A CB 0.577 18.846 19.000 -1.218 0.000 1.188 113 A HN 0.828 nan 8.150 nan 0.000 0.460 114 L N 2.264 123.400 121.223 -0.146 0.000 2.350 114 L HA 0.537 4.877 4.340 -0.000 0.000 0.275 114 L C -0.814 175.895 176.870 -0.269 0.000 1.099 114 L CA -0.296 54.440 54.840 -0.172 0.000 0.808 114 L CB 0.984 43.013 42.059 -0.050 0.000 1.149 114 L HN 0.571 nan 8.230 nan 0.000 0.442 115 I N 2.426 122.753 120.570 -0.405 0.000 2.468 115 I HA 0.351 4.521 4.170 -0.000 0.000 0.284 115 I C -0.501 175.339 176.117 -0.462 0.000 1.038 115 I CA -0.002 61.107 61.300 -0.318 0.000 1.083 115 I CB 1.137 39.008 38.000 -0.216 0.000 1.223 115 I HN 0.227 nan 8.210 nan 0.000 0.443 116 F N 2.878 122.720 119.950 -0.180 0.000 2.380 116 F HA 0.556 5.083 4.527 -0.000 0.000 0.321 116 F C 1.638 177.320 175.800 -0.196 0.000 1.103 116 F CA -0.397 57.481 58.000 -0.202 0.000 1.067 116 F CB 1.107 40.001 39.000 -0.177 0.000 1.265 116 F HN 0.529 nan 8.300 nan 0.000 0.517 117 A N 0.532 123.353 122.820 0.001 0.000 1.978 117 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 117 A C 2.270 179.822 177.584 -0.054 0.000 1.170 117 A CA 2.096 54.087 52.037 -0.076 0.000 0.636 117 A CB -1.327 17.640 19.000 -0.054 0.000 0.810 117 A HN 0.811 nan 8.150 nan 0.000 0.448 118 S N -1.307 114.387 115.700 -0.009 0.000 2.370 118 S HA 0.199 4.669 4.470 -0.000 0.000 0.226 118 S C 1.470 176.054 174.600 -0.027 0.000 1.033 118 S CA 1.646 59.834 58.200 -0.021 0.000 1.011 118 S CB -0.719 62.461 63.200 -0.033 0.000 0.852 118 S HN 2.066 nan 8.310 nan 0.000 0.457 119 G N 0.522 109.307 108.800 -0.026 0.000 2.247 119 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.111 119 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.111 119 G C -0.508 174.392 174.900 0.000 0.000 1.045 119 G CA -0.372 44.708 45.100 -0.033 0.000 0.715 119 G HN 0.466 nan 8.290 nan 0.000 0.485 120 K N 0.492 120.914 120.400 0.037 0.000 2.507 120 K HA 0.643 4.963 4.320 -0.000 0.000 0.252 120 K C 0.229 176.914 176.600 0.142 0.000 0.943 120 K CA -0.572 55.748 56.287 0.055 0.000 0.808 120 K CB 1.983 34.484 32.500 0.002 0.000 1.142 120 K HN 0.554 nan 8.250 nan 0.000 0.426 121 M N -0.102 119.557 119.600 0.098 0.000 2.664 121 M HA 0.677 5.157 4.480 -0.000 0.000 0.314 121 M C -0.212 176.143 176.300 0.091 0.000 1.200 121 M CA -1.177 54.176 55.300 0.089 0.000 0.916 121 M CB 1.864 34.468 32.600 0.007 0.000 1.717 121 M HN 0.157 nan 8.290 nan 0.000 0.470 122 V N -0.133 119.826 119.914 0.076 0.000 2.540 122 V HA 0.708 4.828 4.120 -0.000 0.000 0.302 122 V C -0.765 175.343 176.094 0.024 0.000 1.035 122 V CA -0.775 61.566 62.300 0.069 0.000 0.873 122 V CB 1.422 33.319 31.823 0.124 0.000 0.992 122 V HN 0.768 nan 8.190 nan 0.000 0.428 123 V N 5.292 125.243 119.914 0.061 0.000 2.304 123 V HA 0.508 4.628 4.120 -0.000 0.000 0.269 123 V C 0.801 176.953 176.094 0.098 0.000 1.036 123 V CA 0.591 62.956 62.300 0.109 0.000 0.840 123 V CB 1.315 33.283 31.823 0.243 0.000 1.036 123 V HN 1.238 nan 8.190 nan 0.000 0.466 124 T N 1.387 115.990 114.554 0.082 0.000 2.937 124 T HA 0.711 5.061 4.350 -0.000 0.000 0.283 124 T C 1.083 175.839 174.700 0.094 0.000 1.012 124 T CA 0.169 62.313 62.100 0.073 0.000 0.997 124 T CB 1.743 70.640 68.868 0.048 0.000 1.136 124 T HN 1.378 nan 8.240 nan 0.000 0.551 125 G N -0.195 108.650 108.800 0.074 0.000 2.205 125 G HA2 0.017 3.977 3.960 -0.000 0.000 0.261 125 G HA3 0.017 3.977 3.960 -0.000 0.000 0.261 125 G C 0.315 175.260 174.900 0.076 0.000 0.980 125 G CA 0.095 45.238 45.100 0.073 0.000 0.632 125 G HN 1.493 nan 8.290 nan 0.000 0.533 126 A N -0.404 122.469 122.820 0.089 0.000 2.331 126 A HA 0.787 5.107 4.320 -0.000 0.000 0.283 126 A C 1.044 178.669 177.584 0.068 0.000 1.142 126 A CA 0.816 52.906 52.037 0.087 0.000 0.812 126 A CB 0.720 19.791 19.000 0.118 0.000 1.074 126 A HN 0.244 nan 8.150 nan 0.000 0.497 127 K N 0.768 121.202 120.400 0.057 0.000 2.128 127 K HA 0.102 4.422 4.320 -0.000 0.000 0.202 127 K C 0.924 177.556 176.600 0.052 0.000 1.050 127 K CA 1.184 57.500 56.287 0.047 0.000 0.966 127 K CB 0.152 32.674 32.500 0.036 0.000 0.759 127 K HN 0.571 nan 8.250 nan 0.000 0.454 128 S N -0.601 115.133 115.700 0.056 0.000 2.607 128 S HA 0.196 4.666 4.470 -0.000 0.000 0.303 128 S C 0.276 174.927 174.600 0.084 0.000 1.086 128 S CA -0.661 57.575 58.200 0.059 0.000 0.995 128 S CB 1.314 64.540 63.200 0.043 0.000 1.084 128 S HN 0.119 nan 8.310 nan 0.000 0.507 129 E N 1.186 121.442 120.200 0.093 0.000 2.076 129 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 129 E C 1.176 177.861 176.600 0.142 0.000 0.979 129 E CA 1.454 57.945 56.400 0.152 0.000 0.807 129 E CB -0.062 29.729 29.700 0.150 0.000 0.761 129 E HN 0.797 nan 8.360 nan 0.000 0.454 130 D N 0.465 120.902 120.400 0.061 0.000 2.269 130 D HA -0.153 4.487 4.640 -0.000 0.000 0.208 130 D C 1.119 177.408 176.300 -0.020 0.000 0.963 130 D CA 0.725 54.719 54.000 -0.010 0.000 0.864 130 D CB -0.272 40.514 40.800 -0.023 0.000 0.936 130 D HN 0.010 nan 8.370 nan 0.000 0.505 131 D N 0.264 120.676 120.400 0.020 0.000 2.117 131 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 131 D C 2.035 178.365 176.300 0.050 0.000 0.987 131 D CA 2.027 56.038 54.000 0.019 0.000 0.829 131 D CB -0.146 40.674 40.800 0.033 0.000 0.961 131 D HN 0.240 nan 8.370 nan 0.000 0.460 132 S N -0.535 115.241 115.700 0.127 0.000 2.428 132 S HA -0.119 4.351 4.470 -0.000 0.000 0.230 132 S C 1.843 176.598 174.600 0.258 0.000 1.014 132 S CA 0.846 59.188 58.200 0.238 0.000 0.957 132 S CB -0.119 63.275 63.200 0.324 0.000 0.784 132 S HN 0.108 nan 8.310 nan 0.000 0.499 133 K N 0.500 120.924 120.400 0.040 0.000 2.031 133 K HA 0.130 4.450 4.320 -0.000 0.000 0.205 133 K C 2.235 178.667 176.600 -0.280 0.000 1.049 133 K CA 1.053 57.130 56.287 -0.350 0.000 0.939 133 K CB -0.347 31.830 32.500 -0.539 0.000 0.717 133 K HN 0.419 nan 8.250 nan 0.000 0.438 134 L N 0.634 121.742 121.223 -0.192 0.000 2.012 134 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 134 L C 2.422 179.181 176.870 -0.186 0.000 1.073 134 L CA 1.551 56.272 54.840 -0.198 0.000 0.748 134 L CB -0.381 41.596 42.059 -0.136 0.000 0.891 134 L HN 0.260 nan 8.230 nan 0.000 0.431 135 A N -1.110 121.640 122.820 -0.118 0.000 1.858 135 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 135 A C 2.378 179.921 177.584 -0.069 0.000 1.190 135 A CA 2.116 54.040 52.037 -0.188 0.000 0.617 135 A CB -0.945 18.029 19.000 -0.044 0.000 0.827 135 A HN 0.466 nan 8.150 nan 0.000 0.443 136 S N -0.572 115.266 115.700 0.229 0.000 2.378 136 S HA -0.272 4.198 4.470 -0.000 0.000 0.229 136 S C 2.120 176.854 174.600 0.224 0.000 1.052 136 S CA 1.883 60.335 58.200 0.420 0.000 1.084 136 S CB -0.392 63.167 63.200 0.599 0.000 0.950 136 S HN 0.595 nan 8.310 nan 0.000 0.440 137 R N 0.799 121.210 120.500 -0.148 0.000 2.070 137 R HA -0.038 4.302 4.340 -0.000 0.000 0.233 137 R C 2.508 178.721 176.300 -0.145 0.000 1.137 137 R CA 1.374 57.269 56.100 -0.342 0.000 0.945 137 R CB -0.250 29.667 30.300 -0.639 0.000 0.845 137 R HN 0.340 nan 8.270 nan 0.000 0.430 138 K N -0.478 119.810 120.400 -0.187 0.000 2.113 138 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 138 K C 2.044 178.578 176.600 -0.109 0.000 1.047 138 K CA 1.609 57.784 56.287 -0.187 0.000 0.928 138 K CB -0.208 32.121 32.500 -0.286 0.000 0.716 138 K HN 0.178 nan 8.250 nan 0.000 0.446 139 Y N 0.521 120.830 120.300 0.016 0.000 2.114 139 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 139 Y C 2.424 178.353 175.900 0.048 0.000 1.143 139 Y CA 1.075 59.198 58.100 0.040 0.000 1.135 139 Y CB -0.865 37.634 38.460 0.066 0.000 0.980 139 Y HN 0.056 nan 8.280 nan 0.000 0.499 140 A N -0.425 122.541 122.820 0.243 0.000 2.186 140 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 140 A C 2.169 179.823 177.584 0.116 0.000 1.159 140 A CA 1.740 53.888 52.037 0.185 0.000 0.680 140 A CB -0.586 18.563 19.000 0.249 0.000 0.787 140 A HN 0.351 nan 8.150 nan 0.000 0.467 141 R N -0.272 120.274 120.500 0.076 0.000 2.105 141 R HA 0.113 4.453 4.340 -0.000 0.000 0.214 141 R C 1.747 178.080 176.300 0.055 0.000 1.091 141 R CA 0.909 57.033 56.100 0.041 0.000 1.007 141 R CB -0.438 29.857 30.300 -0.008 0.000 0.912 141 R HN 0.344 nan 8.270 nan 0.000 0.450 142 I N 1.275 121.886 120.570 0.069 0.000 2.143 142 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 142 I C 2.115 178.285 176.117 0.089 0.000 1.068 142 I CA 1.695 63.042 61.300 0.080 0.000 1.326 142 I CB -1.007 37.061 38.000 0.112 0.000 1.028 142 I HN 0.187 nan 8.210 nan 0.000 0.412 143 I N 0.082 120.711 120.570 0.098 0.000 2.252 143 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 143 I C 2.699 178.896 176.117 0.133 0.000 1.102 143 I CA 1.191 62.556 61.300 0.110 0.000 1.385 143 I CB -0.619 37.425 38.000 0.074 0.000 1.064 143 I HN 0.237 nan 8.210 nan 0.000 0.414 144 Q N 1.242 121.105 119.800 0.104 0.000 2.077 144 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 144 Q C 2.138 178.175 176.000 0.061 0.000 0.989 144 Q CA 1.796 57.650 55.803 0.084 0.000 0.853 144 Q CB 0.054 28.830 28.738 0.063 0.000 0.907 144 Q HN 0.398 nan 8.270 nan 0.000 0.418 145 K N -0.308 120.123 120.400 0.053 0.000 2.296 145 K HA -0.040 4.280 4.320 -0.000 0.000 0.200 145 K C 1.894 178.511 176.600 0.029 0.000 1.048 145 K CA 0.664 56.971 56.287 0.034 0.000 0.966 145 K CB 0.125 32.644 32.500 0.030 0.000 0.754 145 K HN 0.305 nan 8.250 nan 0.000 0.466 146 I N -0.601 120.002 120.570 0.054 0.000 2.406 146 I HA -0.143 4.027 4.170 -0.000 0.000 0.249 146 I C 1.710 177.809 176.117 -0.031 0.000 1.122 146 I CA 1.330 62.651 61.300 0.035 0.000 1.431 146 I CB 0.291 38.355 38.000 0.106 0.000 1.087 146 I HN 0.365 nan 8.210 nan 0.000 0.424 147 G N -0.670 108.132 108.800 0.003 0.000 3.819 147 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.210 147 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.210 147 G C 0.015 174.839 174.900 -0.126 0.000 1.018 147 G CA -0.651 44.378 45.100 -0.118 0.000 0.882 147 G HN 0.032 nan 8.290 nan 0.000 0.377 148 F N 2.676 122.608 119.950 -0.031 0.000 2.543 148 F HA 0.536 5.063 4.527 -0.000 0.000 0.375 148 F C 1.820 177.619 175.800 -0.002 0.000 1.075 148 F CA 0.369 58.360 58.000 -0.015 0.000 1.225 148 F CB 1.281 40.274 39.000 -0.011 0.000 1.099 148 F HN 0.331 nan 8.300 nan 0.000 0.561 149 A N 4.421 127.326 122.820 0.141 0.000 1.836 149 A HA 0.232 4.552 4.320 -0.000 0.000 0.215 149 A C 1.265 178.915 177.584 0.111 0.000 1.214 149 A CA 1.051 53.143 52.037 0.092 0.000 0.636 149 A CB -1.250 17.787 19.000 0.061 0.000 0.847 149 A HN 1.768 nan 8.150 nan 0.000 0.451 150 A N -2.698 120.191 122.820 0.115 0.000 2.435 150 A HA 0.011 4.331 4.320 -0.000 0.000 0.686 150 A C -0.170 177.473 177.584 0.099 0.000 0.139 150 A CA 1.273 53.372 52.037 0.104 0.000 0.032 150 A CB -1.206 17.861 19.000 0.111 0.000 3.974 150 A HN 0.754 nan 8.150 nan 0.000 0.548 151 K N -0.062 120.397 120.400 0.099 0.000 2.350 151 K HA 0.712 5.032 4.320 -0.000 0.000 0.241 151 K C -0.527 176.177 176.600 0.174 0.000 0.994 151 K CA -0.473 55.884 56.287 0.117 0.000 0.839 151 K CB 1.499 34.047 32.500 0.080 0.000 1.244 151 K HN 0.790 nan 8.250 nan 0.000 0.443 152 F N 2.105 122.079 119.950 0.040 0.000 2.406 152 F HA 0.266 4.793 4.527 -0.000 0.000 0.358 152 F C -0.892 174.941 175.800 0.055 0.000 1.161 152 F CA 0.102 58.131 58.000 0.048 0.000 1.185 152 F CB 0.199 39.213 39.000 0.023 0.000 1.421 152 F HN 0.309 nan 8.300 nan 0.000 0.576 153 T N 3.558 117.938 114.554 -0.290 0.000 2.906 153 T HA 0.248 4.598 4.350 -0.000 0.000 0.295 153 T C -0.925 173.616 174.700 -0.266 0.000 1.061 153 T CA -0.869 61.072 62.100 -0.265 0.000 1.000 153 T CB 1.656 70.467 68.868 -0.094 0.000 1.103 153 T HN 0.442 nan 8.240 nan 0.000 0.486 154 D N 0.752 121.034 120.400 -0.196 0.000 2.760 154 D HA -0.155 4.485 4.640 -0.000 0.000 0.244 154 D C -0.653 175.589 176.300 -0.096 0.000 1.123 154 D CA 0.369 54.300 54.000 -0.114 0.000 0.719 154 D CB -0.682 40.068 40.800 -0.082 0.000 1.045 154 D HN 0.421 nan 8.370 nan 0.000 0.426 155 F N 1.513 121.295 119.950 -0.280 0.000 2.471 155 F HA 0.323 4.850 4.527 -0.000 0.000 0.353 155 F C 0.573 176.333 175.800 -0.067 0.000 1.113 155 F CA 0.425 58.323 58.000 -0.169 0.000 1.262 155 F CB 0.740 39.658 39.000 -0.136 0.000 1.146 155 F HN -0.020 nan 8.300 nan 0.000 0.578 156 K N 7.201 127.160 120.400 -0.736 0.000 2.535 156 K HA 0.266 4.586 4.320 -0.000 0.000 0.310 156 K C -1.689 174.589 176.600 -0.535 0.000 1.178 156 K CA -0.402 55.605 56.287 -0.467 0.000 1.052 156 K CB 0.621 32.987 32.500 -0.223 0.000 1.364 156 K HN 0.603 nan 8.250 nan 0.000 0.475 157 I N 4.270 124.565 120.570 -0.460 0.000 2.416 157 I HA 0.112 4.282 4.170 -0.000 0.000 0.288 157 I C 1.256 177.285 176.117 -0.146 0.000 1.051 157 I CA -0.158 60.979 61.300 -0.272 0.000 1.375 157 I CB 1.223 39.130 38.000 -0.155 0.000 1.407 157 I HN 0.526 nan 8.210 nan 0.000 0.516 158 Q N 4.763 124.498 119.800 -0.108 0.000 2.189 158 Q HA 0.253 4.593 4.340 -0.000 0.000 0.223 158 Q C -0.229 175.747 176.000 -0.040 0.000 0.828 158 Q CA 0.037 55.799 55.803 -0.069 0.000 0.967 158 Q CB 0.837 29.535 28.738 -0.066 0.000 1.139 158 Q HN 0.788 nan 8.270 nan 0.000 0.497 159 N N 0.901 119.582 118.700 -0.033 0.000 2.655 159 N HA 0.277 5.017 4.740 -0.000 0.000 0.277 159 N C -1.486 174.022 175.510 -0.003 0.000 1.177 159 N CA -0.125 52.918 53.050 -0.012 0.000 0.882 159 N CB 1.241 39.725 38.487 -0.004 0.000 1.481 159 N HN 0.005 nan 8.380 nan 0.000 0.547 160 I N 3.762 124.331 120.570 -0.001 0.000 2.778 160 I HA 0.194 4.364 4.170 -0.000 0.000 0.285 160 I C 0.142 176.267 176.117 0.015 0.000 1.236 160 I CA -0.631 60.671 61.300 0.004 0.000 1.089 160 I CB 1.201 39.194 38.000 -0.012 0.000 1.601 160 I HN 0.162 nan 8.210 nan 0.000 0.573 161 V N 3.058 122.988 119.914 0.027 0.000 2.599 161 V HA 0.184 4.304 4.120 -0.000 0.000 0.300 161 V C 1.120 177.240 176.094 0.043 0.000 1.034 161 V CA 0.116 62.439 62.300 0.038 0.000 1.115 161 V CB 0.604 32.454 31.823 0.044 0.000 0.934 161 V HN 0.720 nan 8.190 nan 0.000 0.485 162 G N 2.987 111.817 108.800 0.050 0.000 2.454 162 G HA2 0.635 4.595 3.960 -0.000 0.000 0.329 162 G HA3 0.635 4.595 3.960 -0.000 0.000 0.329 162 G C -0.676 174.248 174.900 0.040 0.000 1.177 162 G CA -0.354 44.776 45.100 0.051 0.000 0.951 162 G HN 0.921 nan 8.290 nan 0.000 0.485 163 S N -0.891 114.816 115.700 0.012 0.000 2.626 163 S HA 0.552 5.022 4.470 -0.000 0.000 0.275 163 S C -0.308 174.262 174.600 -0.051 0.000 1.175 163 S CA -0.404 57.803 58.200 0.012 0.000 0.982 163 S CB 0.054 63.290 63.200 0.059 0.000 1.093 163 S HN 1.607 nan 8.310 nan 0.000 0.472 164 C N 1.842 121.084 119.300 -0.097 0.000 3.259 164 C HA 0.940 5.400 4.460 -0.000 0.000 0.328 164 C C -1.151 173.778 174.990 -0.101 0.000 1.425 164 C CA -0.660 58.258 59.018 -0.167 0.000 1.465 164 C CB 1.107 28.610 27.740 -0.395 0.000 1.890 164 C HN 0.813 nan 8.230 nan 0.000 0.450 165 D N 0.034 120.364 120.400 -0.117 0.000 2.505 165 D HA 0.418 5.058 4.640 -0.000 0.000 0.250 165 D C 0.758 177.002 176.300 -0.094 0.000 1.164 165 D CA -0.388 53.564 54.000 -0.079 0.000 0.870 165 D CB 1.940 42.702 40.800 -0.062 0.000 1.160 165 D HN 0.836 nan 8.370 nan 0.000 0.549 166 V N 1.266 121.110 119.914 -0.117 0.000 3.129 166 V HA 0.219 4.339 4.120 -0.000 0.000 0.259 166 V C 0.894 176.783 176.094 -0.341 0.000 1.116 166 V CA 0.343 62.549 62.300 -0.156 0.000 1.127 166 V CB -0.629 31.107 31.823 -0.145 0.000 0.742 166 V HN 0.687 nan 8.190 nan 0.000 0.474 167 K N 0.945 121.158 120.400 -0.311 0.000 3.224 167 K HA -0.151 4.169 4.320 -0.000 0.000 0.270 167 K C -0.582 176.009 176.600 -0.015 0.000 1.165 167 K CA 1.007 57.221 56.287 -0.122 0.000 0.801 167 K CB -1.699 30.798 32.500 -0.004 0.000 1.286 167 K HN 0.937 nan 8.250 nan 0.000 0.500 168 F N -3.392 116.598 119.950 0.066 0.000 2.744 168 F HA 0.573 5.100 4.527 -0.000 0.000 0.311 168 F C -3.040 172.785 175.800 0.041 0.000 1.144 168 F CA -2.728 55.300 58.000 0.047 0.000 0.938 168 F CB 0.532 39.557 39.000 0.042 0.000 1.292 168 F HN -0.251 nan 8.300 nan 0.000 0.444 169 P HA 0.463 nan 4.420 nan 0.000 0.275 169 P C -0.758 176.706 177.300 0.273 0.000 1.227 169 P CA 0.102 63.329 63.100 0.212 0.000 0.781 169 P CB 0.938 32.722 31.700 0.140 0.000 0.906 170 I N 2.397 123.072 120.570 0.175 0.000 2.474 170 I HA 0.349 4.519 4.170 -0.000 0.000 0.294 170 I C 0.833 177.004 176.117 0.090 0.000 1.005 170 I CA -0.900 60.495 61.300 0.159 0.000 1.113 170 I CB 1.779 39.837 38.000 0.097 0.000 1.289 170 I HN 0.100 nan 8.210 nan 0.000 0.436 171 R N 5.642 126.211 120.500 0.116 0.000 2.309 171 R HA 0.265 4.605 4.340 -0.000 0.000 0.331 171 R C 0.680 176.961 176.300 -0.033 0.000 1.116 171 R CA -0.040 56.115 56.100 0.091 0.000 0.970 171 R CB 0.384 30.797 30.300 0.188 0.000 1.024 171 R HN 0.698 nan 8.270 nan 0.000 0.472 172 L N 2.304 123.461 121.223 -0.111 0.000 2.162 172 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 172 L C 2.464 179.218 176.870 -0.194 0.000 1.086 172 L CA 0.707 55.328 54.840 -0.364 0.000 0.778 172 L CB -0.388 41.214 42.059 -0.763 0.000 0.928 172 L HN 0.684 nan 8.230 nan 0.000 0.446 173 E N 1.320 121.610 120.200 0.149 0.000 2.021 173 E HA -0.249 4.101 4.350 -0.000 0.000 0.200 173 E C 2.032 178.722 176.600 0.150 0.000 1.015 173 E CA 1.983 58.560 56.400 0.296 0.000 0.824 173 E CB -0.292 29.544 29.700 0.226 0.000 0.762 173 E HN 0.392 nan 8.360 nan 0.000 0.454 174 G N 1.679 110.531 108.800 0.086 0.000 2.442 174 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 174 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 174 G C 1.763 176.546 174.900 -0.196 0.000 1.141 174 G CA 0.739 45.897 45.100 0.097 0.000 0.763 174 G HN 0.290 nan 8.290 nan 0.000 0.554 175 L N 0.478 121.344 121.223 -0.595 0.000 1.994 175 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 175 L C 3.372 180.092 176.870 -0.250 0.000 1.071 175 L CA 1.194 55.479 54.840 -0.925 0.000 0.745 175 L CB -0.406 41.211 42.059 -0.738 0.000 0.892 175 L HN 0.326 nan 8.230 nan 0.000 0.431 176 A N -0.680 122.110 122.820 -0.050 0.000 2.054 176 A HA -0.328 3.992 4.320 -0.000 0.000 0.223 176 A C 2.013 179.691 177.584 0.157 0.000 1.169 176 A CA 2.167 54.280 52.037 0.125 0.000 0.655 176 A CB -0.835 18.344 19.000 0.298 0.000 0.812 176 A HN 0.553 nan 8.150 nan 0.000 0.462 177 F N -0.454 119.511 119.950 0.024 0.000 2.138 177 F HA 0.022 4.549 4.527 -0.000 0.000 0.283 177 F C 2.739 178.579 175.800 0.066 0.000 1.100 177 F CA 1.511 59.545 58.000 0.057 0.000 1.189 177 F CB -0.547 38.496 39.000 0.072 0.000 1.060 177 F HN 0.198 nan 8.300 nan 0.000 0.492 178 S N -0.417 115.553 115.700 0.449 0.000 2.380 178 S HA -0.278 4.192 4.470 -0.000 0.000 0.229 178 S C 1.140 175.730 174.600 -0.016 0.000 1.050 178 S CA 1.708 60.109 58.200 0.335 0.000 1.100 178 S CB -0.809 62.752 63.200 0.602 0.000 0.984 178 S HN 0.521 nan 8.310 nan 0.000 0.434 179 H N -0.345 118.832 119.070 0.178 0.000 2.476 179 H HA 0.346 4.902 4.556 -0.000 0.000 0.256 179 H C 1.044 176.465 175.328 0.156 0.000 1.321 179 H CA 0.253 56.426 56.048 0.208 0.000 1.056 179 H CB -0.217 29.725 29.762 0.301 0.000 1.643 179 H HN 0.470 nan 8.280 nan 0.000 0.541 180 G N 0.452 109.322 108.800 0.118 0.000 3.181 180 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.219 180 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.219 180 G C 1.185 176.129 174.900 0.073 0.000 1.182 180 G CA 0.014 45.148 45.100 0.057 0.000 0.791 180 G HN 0.252 nan 8.290 nan 0.000 0.537 181 T N 1.179 115.825 114.554 0.154 0.000 3.035 181 T HA 0.034 4.384 4.350 -0.000 0.000 0.268 181 T C 0.281 175.054 174.700 0.122 0.000 1.109 181 T CA 0.502 62.623 62.100 0.035 0.000 1.119 181 T CB -0.218 68.559 68.868 -0.152 0.000 0.900 181 T HN 0.535 nan 8.240 nan 0.000 0.503 182 F N -0.327 119.534 119.950 -0.149 0.000 2.946 182 F HA 0.617 5.144 4.527 -0.000 0.000 0.399 182 F C -0.976 174.641 175.800 -0.305 0.000 1.269 182 F CA -2.383 55.487 58.000 -0.217 0.000 1.165 182 F CB -0.705 38.138 39.000 -0.261 0.000 2.380 182 F HN -0.231 nan 8.300 nan 0.000 0.589 183 S N 0.882 116.582 115.700 -0.001 0.000 2.496 183 S HA 0.456 4.926 4.470 -0.000 0.000 0.221 183 S C -0.305 174.345 174.600 0.083 0.000 1.260 183 S CA -0.410 57.798 58.200 0.012 0.000 1.181 183 S CB 1.363 64.622 63.200 0.098 0.000 1.136 183 S HN 0.321 nan 8.310 nan 0.000 0.467 184 S N 2.955 118.706 115.700 0.084 0.000 2.523 184 S HA 0.549 5.019 4.470 -0.000 0.000 0.275 184 S C -1.024 173.715 174.600 0.233 0.000 1.281 184 S CA -0.173 58.103 58.200 0.126 0.000 1.050 184 S CB 0.339 63.595 63.200 0.094 0.000 0.937 184 S HN 0.613 nan 8.310 nan 0.000 0.492 185 Y N 2.408 122.747 120.300 0.064 0.000 2.274 185 Y HA 0.326 4.876 4.550 -0.000 0.000 0.323 185 Y C -1.458 174.487 175.900 0.075 0.000 1.171 185 Y CA -1.256 56.889 58.100 0.075 0.000 1.163 185 Y CB 0.804 39.296 38.460 0.054 0.000 1.183 185 Y HN 0.671 nan 8.280 nan 0.000 0.424 186 E N 7.902 128.107 120.200 0.009 0.000 2.923 186 E HA 0.296 4.646 4.350 -0.000 0.000 0.266 186 E C -2.300 174.248 176.600 -0.086 0.000 1.157 186 E CA -1.648 54.680 56.400 -0.120 0.000 0.795 186 E CB 1.337 31.041 29.700 0.008 0.000 1.454 186 E HN 0.297 nan 8.360 nan 0.000 0.386 187 P HA -0.120 nan 4.420 nan 0.000 0.226 187 P C 0.378 177.667 177.300 -0.020 0.000 1.153 187 P CA 0.895 63.951 63.100 -0.072 0.000 0.777 187 P CB 0.503 32.117 31.700 -0.144 0.000 0.794 188 E N -0.968 119.209 120.200 -0.038 0.000 2.444 188 E HA 0.142 4.492 4.350 -0.000 0.000 0.191 188 E C 1.359 177.976 176.600 0.029 0.000 1.041 188 E CA -0.079 56.317 56.400 -0.007 0.000 0.883 188 E CB -0.380 29.307 29.700 -0.023 0.000 1.024 188 E HN 0.268 nan 8.360 nan 0.000 0.470 189 L N -1.987 119.277 121.223 0.068 0.000 2.730 189 L HA 0.476 4.816 4.340 -0.000 0.000 0.236 189 L C -0.500 176.513 176.870 0.237 0.000 1.061 189 L CA -0.022 54.888 54.840 0.116 0.000 0.898 189 L CB 0.972 43.091 42.059 0.100 0.000 1.270 189 L HN -0.011 nan 8.230 nan 0.000 0.500 190 F N 1.825 121.809 119.950 0.057 0.000 2.656 190 F HA 0.524 5.051 4.527 -0.000 0.000 0.326 190 F C -2.976 172.916 175.800 0.155 0.000 1.109 190 F CA -1.449 56.609 58.000 0.096 0.000 1.086 190 F CB 1.225 40.284 39.000 0.098 0.000 1.324 190 F HN -0.177 nan 8.300 nan 0.000 0.511 191 P HA 0.601 nan 4.420 nan 0.000 0.279 191 P C -0.415 176.826 177.300 -0.099 0.000 1.239 191 P CA 0.208 63.248 63.100 -0.101 0.000 0.789 191 P CB 1.613 33.244 31.700 -0.115 0.000 0.933 192 G N 2.399 111.307 108.800 0.180 0.000 3.014 192 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.683 192 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.683 192 G C -1.323 173.583 174.900 0.009 0.000 1.271 192 G CA -0.930 44.190 45.100 0.033 0.000 0.843 192 G HN 0.616 nan 8.290 nan 0.000 0.612 193 L N 4.356 125.411 121.223 -0.281 0.000 2.401 193 L HA 0.382 4.722 4.340 -0.000 0.000 0.283 193 L C 0.832 177.680 176.870 -0.037 0.000 1.151 193 L CA -0.275 54.444 54.840 -0.202 0.000 0.942 193 L CB -0.539 41.313 42.059 -0.344 0.000 1.283 193 L HN 0.443 nan 8.230 nan 0.000 0.442 194 I N 5.386 126.001 120.570 0.075 0.000 2.664 194 I HA -0.150 4.020 4.170 -0.000 0.000 0.284 194 I C -0.349 175.807 176.117 0.066 0.000 1.154 194 I CA 0.431 61.769 61.300 0.064 0.000 1.402 194 I CB -0.171 37.873 38.000 0.073 0.000 1.395 194 I HN 0.496 nan 8.210 nan 0.000 0.545 195 Y N 7.171 127.402 120.300 -0.115 0.000 2.836 195 Y HA 0.348 4.898 4.550 -0.000 0.000 0.359 195 Y C 0.637 176.435 175.900 -0.170 0.000 1.060 195 Y CA -0.856 57.133 58.100 -0.185 0.000 1.161 195 Y CB 0.136 38.451 38.460 -0.242 0.000 1.225 195 Y HN 0.459 nan 8.280 nan 0.000 0.621 196 R N 3.527 123.916 120.500 -0.185 0.000 2.473 196 R HA 0.075 4.415 4.340 -0.000 0.000 0.315 196 R C -0.319 175.918 176.300 -0.105 0.000 0.972 196 R CA 0.510 56.565 56.100 -0.075 0.000 1.047 196 R CB 0.228 30.537 30.300 0.015 0.000 0.932 196 R HN 0.623 nan 8.270 nan 0.000 0.411 197 M N 3.483 123.077 119.600 -0.010 0.000 2.367 197 M HA 0.151 4.631 4.480 -0.000 0.000 0.339 197 M C 0.396 176.799 176.300 0.172 0.000 1.177 197 M CA -0.474 54.861 55.300 0.058 0.000 1.068 197 M CB 1.850 34.492 32.600 0.070 0.000 1.602 197 M HN 0.426 nan 8.290 nan 0.000 0.457 198 V N 1.760 121.835 119.914 0.268 0.000 2.690 198 V HA 0.161 4.281 4.120 -0.000 0.000 0.240 198 V C 0.093 176.253 176.094 0.111 0.000 1.078 198 V CA 1.007 63.405 62.300 0.163 0.000 1.102 198 V CB 0.144 32.038 31.823 0.119 0.000 0.800 198 V HN 0.713 nan 8.190 nan 0.000 0.479 199 K N 1.579 122.057 120.400 0.130 0.000 2.616 199 K HA 0.418 4.738 4.320 -0.000 0.000 0.241 199 K C -2.616 174.042 176.600 0.096 0.000 0.961 199 K CA -1.382 54.961 56.287 0.092 0.000 0.942 199 K CB 1.960 34.507 32.500 0.077 0.000 1.153 199 K HN 0.244 nan 8.250 nan 0.000 0.452 200 P HA 0.079 nan 4.420 nan 0.000 0.275 200 P C -0.688 176.655 177.300 0.072 0.000 1.266 200 P CA -0.564 62.575 63.100 0.066 0.000 0.793 200 P CB 0.742 32.475 31.700 0.055 0.000 1.074 201 K N 1.401 121.833 120.400 0.054 0.000 2.449 201 K HA 0.165 4.485 4.320 -0.000 0.000 0.237 201 K C -0.646 175.981 176.600 0.046 0.000 1.265 201 K CA -0.089 56.229 56.287 0.052 0.000 1.193 201 K CB -0.645 31.875 32.500 0.034 0.000 1.515 201 K HN 0.294 nan 8.250 nan 0.000 0.259 202 I N 3.638 124.242 120.570 0.057 0.000 2.495 202 I HA 0.117 4.287 4.170 -0.000 0.000 0.277 202 I C 0.191 176.341 176.117 0.055 0.000 1.045 202 I CA -1.036 60.296 61.300 0.053 0.000 1.135 202 I CB 1.056 39.094 38.000 0.063 0.000 1.241 202 I HN -0.092 nan 8.210 nan 0.000 0.469 203 V N 6.353 126.290 119.914 0.039 0.000 2.901 203 V HA 0.167 4.287 4.120 -0.000 0.000 0.307 203 V C 0.582 176.700 176.094 0.040 0.000 1.084 203 V CA -0.048 62.271 62.300 0.032 0.000 1.184 203 V CB 0.730 32.563 31.823 0.017 0.000 0.941 203 V HN 0.433 nan 8.190 nan 0.000 0.493 204 L N 4.021 125.270 121.223 0.044 0.000 2.354 204 L HA 0.519 4.859 4.340 -0.000 0.000 0.264 204 L C 0.184 177.023 176.870 -0.051 0.000 1.008 204 L CA -0.619 54.229 54.840 0.013 0.000 0.819 204 L CB 2.288 44.367 42.059 0.034 0.000 1.339 204 L HN 0.528 nan 8.230 nan 0.000 0.420 205 L N 2.349 123.463 121.223 -0.182 0.000 2.906 205 L HA 0.250 4.590 4.340 -0.000 0.000 0.255 205 L C 0.387 176.762 176.870 -0.826 0.000 1.166 205 L CA -0.484 54.135 54.840 -0.368 0.000 0.977 205 L CB 0.493 42.373 42.059 -0.298 0.000 1.313 205 L HN 0.498 nan 8.230 nan 0.000 0.549 206 I N 2.264 122.496 120.570 -0.563 0.000 2.894 206 I HA -0.281 3.889 4.170 -0.000 0.000 0.182 206 I C -0.133 175.673 176.117 -0.518 0.000 0.923 206 I CA 1.410 62.422 61.300 -0.479 0.000 2.645 206 I CB -1.501 36.317 38.000 -0.302 0.000 0.695 206 I HN -0.014 nan 8.210 nan 0.000 0.358 207 F N 5.096 125.013 119.950 -0.055 0.000 2.399 207 F HA 0.333 4.860 4.527 -0.000 0.000 0.328 207 F C 1.534 177.287 175.800 -0.078 0.000 1.084 207 F CA -0.926 57.031 58.000 -0.072 0.000 1.053 207 F CB 0.527 39.494 39.000 -0.055 0.000 1.209 207 F HN 0.253 nan 8.300 nan 0.000 0.502 208 V N -0.778 119.206 119.914 0.117 0.000 2.287 208 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 208 V C 1.919 178.052 176.094 0.064 0.000 1.053 208 V CA 1.987 64.319 62.300 0.053 0.000 1.027 208 V CB -1.583 30.271 31.823 0.052 0.000 0.646 208 V HN 0.861 nan 8.190 nan 0.000 0.447 209 S N 0.482 116.222 115.700 0.067 0.000 2.469 209 S HA 0.177 4.647 4.470 -0.000 0.000 0.238 209 S C 1.718 176.328 174.600 0.016 0.000 0.998 209 S CA 1.360 59.585 58.200 0.041 0.000 0.957 209 S CB 0.062 63.272 63.200 0.017 0.000 0.764 209 S HN 1.438 nan 8.310 nan 0.000 0.514 210 G N 0.812 109.621 108.800 0.015 0.000 2.617 210 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.197 210 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.197 210 G C -0.122 174.768 174.900 -0.017 0.000 1.017 210 G CA -0.418 44.630 45.100 -0.087 0.000 0.713 210 G HN 0.438 nan 8.290 nan 0.000 0.481 211 K N 1.449 121.901 120.400 0.086 0.000 2.511 211 K HA 0.266 4.586 4.320 -0.000 0.000 0.280 211 K C -0.106 176.657 176.600 0.272 0.000 1.008 211 K CA 0.479 56.874 56.287 0.180 0.000 1.050 211 K CB 0.789 33.410 32.500 0.201 0.000 0.889 211 K HN 0.248 nan 8.250 nan 0.000 0.484 212 I N 3.077 123.735 120.570 0.147 0.000 2.474 212 I HA 0.280 4.450 4.170 -0.000 0.000 0.294 212 I C 0.194 176.369 176.117 0.096 0.000 1.005 212 I CA -0.977 60.358 61.300 0.057 0.000 1.113 212 I CB 1.576 39.629 38.000 0.088 0.000 1.289 212 I HN 0.213 nan 8.210 nan 0.000 0.436 213 V N 6.544 126.480 119.914 0.037 0.000 2.769 213 V HA 0.635 4.755 4.120 -0.000 0.000 0.312 213 V C -0.456 175.662 176.094 0.039 0.000 1.058 213 V CA -0.644 61.709 62.300 0.089 0.000 0.952 213 V CB 2.443 34.374 31.823 0.179 0.000 1.019 213 V HN 0.496 nan 8.190 nan 0.000 0.445 214 L N 3.038 124.297 121.223 0.060 0.000 2.639 214 L HA 0.714 5.054 4.340 -0.000 0.000 0.264 214 L C -0.383 176.521 176.870 0.056 0.000 0.948 214 L CA 0.128 55.005 54.840 0.063 0.000 0.912 214 L CB 1.903 44.019 42.059 0.094 0.000 1.294 214 L HN 0.819 nan 8.230 nan 0.000 0.412 215 T N -0.028 114.553 114.554 0.046 0.000 2.681 215 T HA 0.699 5.049 4.350 -0.000 0.000 0.296 215 T C 0.704 175.420 174.700 0.026 0.000 1.157 215 T CA 0.447 62.568 62.100 0.036 0.000 1.025 215 T CB 1.604 70.495 68.868 0.038 0.000 1.441 215 T HN 1.325 nan 8.240 nan 0.000 0.504 216 G N 0.556 109.366 108.800 0.017 0.000 2.253 216 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.251 216 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.251 216 G C 0.603 175.505 174.900 0.003 0.000 0.998 216 G CA 0.447 45.553 45.100 0.009 0.000 0.621 216 G HN 1.594 nan 8.290 nan 0.000 0.524 217 A N 0.216 123.040 122.820 0.005 0.000 2.531 217 A HA 0.575 4.895 4.320 -0.000 0.000 0.236 217 A C 1.254 178.827 177.584 -0.017 0.000 1.062 217 A CA 1.399 53.434 52.037 -0.004 0.000 0.760 217 A CB 0.231 19.228 19.000 -0.005 0.000 0.995 217 A HN 0.571 nan 8.150 nan 0.000 0.501 218 K N 0.448 120.834 120.400 -0.022 0.000 2.308 218 K HA 0.109 4.429 4.320 -0.000 0.000 0.197 218 K C 0.161 176.739 176.600 -0.036 0.000 1.049 218 K CA 0.386 56.655 56.287 -0.031 0.000 0.991 218 K CB 0.238 32.722 32.500 -0.028 0.000 0.836 218 K HN 0.658 nan 8.250 nan 0.000 0.500 219 Q N 0.496 120.271 119.800 -0.041 0.000 2.394 219 Q HA 0.219 4.559 4.340 -0.000 0.000 0.273 219 Q C 0.200 176.138 176.000 -0.103 0.000 1.089 219 Q CA -0.288 55.482 55.803 -0.056 0.000 0.812 219 Q CB 2.493 31.201 28.738 -0.048 0.000 1.353 219 Q HN 0.030 nan 8.270 nan 0.000 0.438 220 R N 1.547 121.968 120.500 -0.131 0.000 2.143 220 R HA -0.306 4.034 4.340 -0.000 0.000 0.239 220 R C 1.122 177.152 176.300 -0.450 0.000 1.126 220 R CA 2.580 58.530 56.100 -0.251 0.000 0.927 220 R CB 0.028 30.181 30.300 -0.245 0.000 0.860 220 R HN 0.688 nan 8.270 nan 0.000 0.433 221 E N 0.362 120.303 120.200 -0.431 0.000 2.181 221 E HA -0.281 4.069 4.350 -0.000 0.000 0.225 221 E C 1.760 178.231 176.600 -0.216 0.000 1.073 221 E CA 2.613 58.788 56.400 -0.375 0.000 0.916 221 E CB -0.227 29.390 29.700 -0.139 0.000 0.793 221 E HN 0.511 nan 8.360 nan 0.000 0.472 222 E N -0.359 119.773 120.200 -0.113 0.000 2.197 222 E HA -0.261 4.089 4.350 -0.000 0.000 0.205 222 E C 2.099 178.707 176.600 0.013 0.000 1.029 222 E CA 1.345 57.728 56.400 -0.028 0.000 0.828 222 E CB -0.342 29.347 29.700 -0.018 0.000 0.737 222 E HN 0.365 nan 8.360 nan 0.000 0.464 223 I N 0.564 121.114 120.570 -0.032 0.000 2.163 223 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 223 I C 2.354 178.656 176.117 0.308 0.000 1.085 223 I CA 1.645 63.002 61.300 0.096 0.000 1.347 223 I CB -1.311 36.727 38.000 0.063 0.000 1.044 223 I HN 0.125 nan 8.210 nan 0.000 0.408 224 Y N 1.065 121.421 120.300 0.092 0.000 2.243 224 Y HA -0.075 4.475 4.550 -0.000 0.000 0.293 224 Y C 2.719 178.693 175.900 0.123 0.000 1.124 224 Y CA 0.450 58.624 58.100 0.125 0.000 1.159 224 Y CB -1.323 37.186 38.460 0.081 0.000 1.008 224 Y HN 0.314 nan 8.280 nan 0.000 0.527 225 Q N -0.261 119.679 119.800 0.234 0.000 2.291 225 Q HA -0.085 4.255 4.340 -0.000 0.000 0.206 225 Q C 2.316 178.394 176.000 0.130 0.000 0.976 225 Q CA 0.993 56.883 55.803 0.145 0.000 0.875 225 Q CB -0.102 28.693 28.738 0.095 0.000 0.927 225 Q HN 0.464 nan 8.270 nan 0.000 0.450 226 A N 0.565 123.479 122.820 0.158 0.000 1.831 226 A HA -0.152 4.168 4.320 -0.000 0.000 0.213 226 A C 1.772 179.447 177.584 0.153 0.000 1.223 226 A CA 0.900 53.023 52.037 0.143 0.000 0.604 226 A CB -0.921 18.166 19.000 0.145 0.000 0.878 226 A HN 0.444 nan 8.150 nan 0.000 0.450 227 F N 0.959 120.955 119.950 0.077 0.000 2.126 227 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 227 F C 2.232 178.074 175.800 0.071 0.000 1.096 227 F CA 2.277 60.312 58.000 0.058 0.000 1.255 227 F CB -0.073 38.962 39.000 0.058 0.000 0.997 227 F HN 0.241 nan 8.300 nan 0.000 0.479 228 E N 0.452 120.611 120.200 -0.069 0.000 2.072 228 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 228 E C 2.358 178.887 176.600 -0.118 0.000 0.982 228 E CA 1.051 57.352 56.400 -0.166 0.000 0.803 228 E CB -0.714 29.003 29.700 0.030 0.000 0.755 228 E HN 0.469 nan 8.360 nan 0.000 0.453 229 A N 0.838 123.631 122.820 -0.046 0.000 2.172 229 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 229 A C 2.003 179.538 177.584 -0.082 0.000 1.154 229 A CA 0.619 52.640 52.037 -0.027 0.000 0.701 229 A CB -0.264 18.749 19.000 0.022 0.000 0.789 229 A HN 0.253 nan 8.150 nan 0.000 0.465 230 I N -2.474 117.997 120.570 -0.165 0.000 4.082 230 I HA 0.108 4.278 4.170 -0.000 0.000 0.337 230 I C 1.621 177.561 176.117 -0.295 0.000 1.352 230 I CA 0.026 61.173 61.300 -0.255 0.000 1.097 230 I CB 0.102 37.907 38.000 -0.324 0.000 1.048 230 I HN 0.417 nan 8.210 nan 0.000 0.393 231 Y N 3.473 123.490 120.300 -0.472 0.000 2.181 231 Y HA -0.090 4.460 4.550 -0.000 0.000 0.288 231 Y C -0.977 174.812 175.900 -0.185 0.000 1.146 231 Y CA 1.875 59.702 58.100 -0.455 0.000 1.164 231 Y CB -1.474 36.620 38.460 -0.610 0.000 0.982 231 Y HN 0.186 nan 8.280 nan 0.000 0.515 232 P HA -0.139 nan 4.420 nan 0.000 0.220 232 P C 1.536 178.712 177.300 -0.207 0.000 1.148 232 P CA 1.388 64.359 63.100 -0.216 0.000 0.803 232 P CB 0.048 31.699 31.700 -0.081 0.000 0.782 233 V N -1.024 118.780 119.914 -0.184 0.000 3.649 233 V HA 0.048 4.168 4.120 -0.000 0.000 0.275 233 V C 1.772 177.855 176.094 -0.018 0.000 1.281 233 V CA 0.753 62.997 62.300 -0.093 0.000 1.143 233 V CB -0.685 31.017 31.823 -0.202 0.000 0.892 233 V HN 0.060 nan 8.190 nan 0.000 0.441 234 L N -1.757 119.391 121.223 -0.125 0.000 2.253 234 L HA 0.067 4.407 4.340 -0.000 0.000 0.205 234 L C 2.447 179.364 176.870 0.078 0.000 1.078 234 L CA 0.681 55.514 54.840 -0.013 0.000 0.805 234 L CB -0.487 41.535 42.059 -0.062 0.000 0.963 234 L HN 0.184 nan 8.230 nan 0.000 0.459 235 S N 0.135 115.763 115.700 -0.120 0.000 2.368 235 S HA -0.193 4.277 4.470 -0.000 0.000 0.224 235 S C 1.796 176.256 174.600 -0.233 0.000 1.029 235 S CA 1.279 59.322 58.200 -0.263 0.000 0.988 235 S CB -0.034 62.916 63.200 -0.417 0.000 0.838 235 S HN 0.344 nan 8.310 nan 0.000 0.462 236 E N 0.079 120.153 120.200 -0.210 0.000 2.333 236 E HA -0.104 4.246 4.350 -0.000 0.000 0.200 236 E C -0.203 176.057 176.600 -0.567 0.000 1.010 236 E CA 0.943 57.137 56.400 -0.342 0.000 0.841 236 E CB -0.070 29.439 29.700 -0.320 0.000 0.757 236 E HN 0.515 nan 8.360 nan 0.000 0.508 237 F N 0.316 120.219 119.950 -0.077 0.000 2.739 237 F HA 0.355 4.882 4.527 -0.000 0.000 0.345 237 F C 0.091 175.865 175.800 -0.043 0.000 1.373 237 F CA -0.660 57.314 58.000 -0.044 0.000 1.160 237 F CB 0.539 39.529 39.000 -0.017 0.000 1.137 237 F HN -0.316 nan 8.300 nan 0.000 0.524 238 R N 1.627 122.109 120.500 -0.030 0.000 2.316 238 R HA 0.131 4.471 4.340 -0.000 0.000 0.314 238 R C 0.366 176.660 176.300 -0.011 0.000 1.069 238 R CA -0.383 55.660 56.100 -0.095 0.000 0.959 238 R CB 0.677 30.766 30.300 -0.352 0.000 0.987 238 R HN 0.180 nan 8.270 nan 0.000 0.446 239 K N 4.785 125.223 120.400 0.064 0.000 2.294 239 K HA 0.022 4.342 4.320 -0.000 0.000 0.288 239 K C -0.133 176.481 176.600 0.023 0.000 1.072 239 K CA 0.088 56.409 56.287 0.058 0.000 0.960 239 K CB 0.401 32.953 32.500 0.087 0.000 1.043 239 K HN 0.368 nan 8.250 nan 0.000 0.455 240 M N 0.000 119.598 119.600 -0.004 0.000 2.572 240 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 240 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 240 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 240 M HN 0.000 nan 8.290 nan 0.000 0.411