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 2c2v_1_I DATA FIRST_RESID 36 DATA SEQUENCE VKVPRNFRLL EELEEGQKGV GDGTVSWGLE DDEDMTLTRW TGMILGPPRT DATA SEQUENCE IYENRIYSLK IECGPKYPEA PPFVRFVTKI NMNGVNSSNG VVDPRAISVL DATA SEQUENCE AKWQNSYSIK VVLQELRRLM MSKENMKLPQ PPEGQCYSN 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.081 176.094 -0.021 0.000 1.182 36 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 36 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 37 K N 2.945 123.336 120.400 -0.014 0.000 2.183 37 K HA 0.408 4.728 4.320 -0.000 0.000 0.272 37 K C -0.358 176.247 176.600 0.008 0.000 1.113 37 K CA -0.227 56.055 56.287 -0.008 0.000 0.949 37 K CB 0.833 33.332 32.500 -0.002 0.000 1.365 37 K HN 0.581 nan 8.250 nan 0.000 0.420 38 V N 5.683 125.602 119.914 0.010 0.000 2.397 38 V HA 0.097 4.217 4.120 -0.000 0.000 0.262 38 V C -1.217 174.927 176.094 0.084 0.000 1.047 38 V CA -1.404 60.925 62.300 0.048 0.000 1.003 38 V CB -0.451 31.397 31.823 0.042 0.000 1.037 38 V HN 0.657 nan 8.190 nan 0.000 0.480 39 P HA 0.191 nan 4.420 nan 0.000 0.277 39 P C 0.798 178.179 177.300 0.135 0.000 1.276 39 P CA -0.675 62.504 63.100 0.132 0.000 0.788 39 P CB 1.246 33.041 31.700 0.158 0.000 1.114 40 R N 0.531 121.090 120.500 0.098 0.000 2.120 40 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 40 R C 1.535 177.904 176.300 0.115 0.000 1.123 40 R CA 1.919 58.090 56.100 0.119 0.000 0.975 40 R CB -0.478 29.908 30.300 0.144 0.000 0.866 40 R HN 0.446 nan 8.270 nan 0.000 0.446 41 N N -0.899 117.807 118.700 0.010 0.000 2.300 41 N HA -0.053 4.687 4.740 -0.000 0.000 0.179 41 N C 1.030 176.435 175.510 -0.176 0.000 1.016 41 N CA 1.238 54.200 53.050 -0.146 0.000 0.876 41 N CB 0.014 38.268 38.487 -0.388 0.000 0.979 41 N HN 0.152 nan 8.380 nan 0.000 0.432 42 F N 0.141 120.152 119.950 0.102 0.000 2.317 42 F HA 0.222 4.749 4.527 0.000 0.000 0.293 42 F C 2.348 178.214 175.800 0.111 0.000 1.085 42 F CA 0.095 58.152 58.000 0.094 0.000 1.390 42 F CB -0.185 38.854 39.000 0.065 0.000 1.077 42 F HN -0.158 nan 8.300 nan 0.000 0.517 43 R N 1.183 121.843 120.500 0.266 0.000 2.103 43 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 43 R C 1.805 178.234 176.300 0.216 0.000 1.142 43 R CA 1.668 57.878 56.100 0.184 0.000 0.960 43 R CB -0.908 29.460 30.300 0.113 0.000 0.858 43 R HN 0.320 nan 8.270 nan 0.000 0.439 44 L N -0.133 121.245 121.223 0.258 0.000 1.988 44 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 44 L C 2.415 179.497 176.870 0.353 0.000 1.071 44 L CA 1.464 56.508 54.840 0.340 0.000 0.744 44 L CB -0.604 41.701 42.059 0.410 0.000 0.893 44 L HN 0.229 nan 8.230 nan 0.000 0.433 45 L N -0.278 121.106 121.223 0.268 0.000 2.119 45 L HA -0.393 3.947 4.340 -0.000 0.000 0.226 45 L C 2.510 179.525 176.870 0.243 0.000 1.093 45 L CA 1.623 56.606 54.840 0.239 0.000 0.806 45 L CB -0.581 41.596 42.059 0.197 0.000 0.902 45 L HN 0.383 nan 8.230 nan 0.000 0.444 46 E N -0.181 120.158 120.200 0.233 0.000 2.012 46 E HA -0.279 4.071 4.350 -0.000 0.000 0.211 46 E C 1.905 178.643 176.600 0.230 0.000 1.029 46 E CA 2.001 58.519 56.400 0.196 0.000 0.867 46 E CB -0.251 29.544 29.700 0.158 0.000 0.790 46 E HN 0.552 nan 8.360 nan 0.000 0.482 47 E N 0.593 120.944 120.200 0.251 0.000 2.284 47 E HA -0.249 4.101 4.350 -0.000 0.000 0.200 47 E C 2.167 179.021 176.600 0.424 0.000 1.008 47 E CA 0.727 57.317 56.400 0.317 0.000 0.829 47 E CB -0.280 29.498 29.700 0.130 0.000 0.744 47 E HN 0.183 nan 8.360 nan 0.000 0.491 48 L N 1.549 123.034 121.223 0.436 0.000 1.937 48 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 48 L C 2.444 179.457 176.870 0.237 0.000 1.077 48 L CA 2.263 57.399 54.840 0.494 0.000 0.758 48 L CB -0.736 41.579 42.059 0.427 0.000 0.888 48 L HN -0.040 nan 8.230 nan 0.000 0.433 49 E N -0.364 119.933 120.200 0.162 0.000 2.086 49 E HA -0.359 3.991 4.350 -0.000 0.000 0.205 49 E C 2.037 178.654 176.600 0.030 0.000 1.027 49 E CA 2.038 58.484 56.400 0.078 0.000 0.830 49 E CB -0.336 29.417 29.700 0.089 0.000 0.751 49 E HN 0.612 nan 8.360 nan 0.000 0.456 50 E N -0.886 119.357 120.200 0.070 0.000 2.160 50 E HA -0.321 4.029 4.350 -0.000 0.000 0.237 50 E C 2.031 178.546 176.600 -0.143 0.000 1.069 50 E CA 2.012 58.440 56.400 0.047 0.000 0.950 50 E CB -0.838 28.976 29.700 0.191 0.000 0.832 50 E HN 0.411 nan 8.360 nan 0.000 0.496 51 G N -0.571 108.047 108.800 -0.304 0.000 2.562 51 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.223 51 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.223 51 G C 1.380 175.990 174.900 -0.483 0.000 1.102 51 G CA 1.349 45.901 45.100 -0.912 0.000 0.742 51 G HN 0.419 nan 8.290 nan 0.000 0.587 52 Q N -0.004 119.669 119.800 -0.211 0.000 2.172 52 Q HA 0.023 4.363 4.340 -0.000 0.000 0.200 52 Q C 2.485 178.410 176.000 -0.125 0.000 0.964 52 Q CA 1.271 56.989 55.803 -0.141 0.000 0.855 52 Q CB 0.010 28.708 28.738 -0.066 0.000 0.918 52 Q HN 0.501 nan 8.270 nan 0.000 0.444 53 K N -0.180 120.152 120.400 -0.114 0.000 1.965 53 K HA 0.134 4.454 4.320 -0.000 0.000 0.214 53 K C 1.039 177.562 176.600 -0.128 0.000 1.042 53 K CA 1.060 57.292 56.287 -0.091 0.000 0.950 53 K CB -0.286 32.184 32.500 -0.049 0.000 0.733 53 K HN 0.256 nan 8.250 nan 0.000 0.441 54 G N -1.112 107.583 108.800 -0.175 0.000 2.278 54 G HA2 0.022 3.982 3.960 -0.000 0.000 0.265 54 G HA3 0.022 3.982 3.960 -0.000 0.000 0.265 54 G C -0.963 173.894 174.900 -0.072 0.000 1.329 54 G CA -0.475 44.515 45.100 -0.183 0.000 1.017 54 G HN 0.212 nan 8.290 nan 0.000 0.472 55 V N -0.192 119.720 119.914 -0.003 0.000 2.887 55 V HA 0.592 4.712 4.120 -0.000 0.000 0.370 55 V C 2.098 178.206 176.094 0.024 0.000 1.322 55 V CA 0.852 63.178 62.300 0.042 0.000 1.267 55 V CB -0.596 31.282 31.823 0.091 0.000 1.344 55 V HN 2.495 nan 8.190 nan 0.000 0.573 56 G N 2.718 111.519 108.800 0.001 0.000 3.023 56 G HA2 -0.514 3.446 3.960 -0.000 0.000 0.311 56 G HA3 -0.514 3.446 3.960 -0.000 0.000 0.311 56 G C 0.893 175.803 174.900 0.017 0.000 1.098 56 G CA 1.545 46.645 45.100 0.001 0.000 1.027 56 G HN 1.031 nan 8.290 nan 0.000 0.991 57 D N 2.523 122.937 120.400 0.024 0.000 3.135 57 D HA -0.074 4.566 4.640 -0.000 0.000 0.202 57 D C 1.655 177.976 176.300 0.037 0.000 1.179 57 D CA 1.776 55.794 54.000 0.030 0.000 0.579 57 D CB -1.324 39.496 40.800 0.033 0.000 1.072 57 D HN 1.969 nan 8.370 nan 0.000 0.401 58 G N 0.292 109.111 108.800 0.031 0.000 4.293 58 G HA2 -0.548 3.412 3.960 -0.000 0.000 0.222 58 G HA3 -0.548 3.412 3.960 -0.000 0.000 0.222 58 G C 1.172 176.106 174.900 0.057 0.000 1.452 58 G CA 3.061 48.184 45.100 0.038 0.000 1.312 58 G HN 0.873 nan 8.290 nan 0.000 0.709 59 T N -0.079 114.518 114.554 0.073 0.000 2.577 59 T HA 0.243 4.593 4.350 -0.000 0.000 0.241 59 T C 1.587 176.359 174.700 0.119 0.000 1.163 59 T CA 1.537 63.691 62.100 0.090 0.000 1.401 59 T CB -0.944 67.975 68.868 0.086 0.000 0.956 59 T HN 1.127 nan 8.240 nan 0.000 0.397 60 V N 2.065 122.062 119.914 0.137 0.000 3.098 60 V HA 0.348 4.468 4.120 -0.000 0.000 0.298 60 V C 0.552 176.805 176.094 0.264 0.000 1.200 60 V CA 1.155 63.570 62.300 0.191 0.000 1.321 60 V CB 0.663 32.599 31.823 0.188 0.000 0.947 60 V HN 1.139 nan 8.190 nan 0.000 0.513 61 S N 3.521 119.467 115.700 0.410 0.000 2.622 61 S HA 0.649 5.119 4.470 -0.000 0.000 0.275 61 S C -1.511 173.448 174.600 0.599 0.000 1.112 61 S CA -0.149 58.242 58.200 0.318 0.000 0.837 61 S CB 1.054 64.335 63.200 0.136 0.000 1.082 61 S HN 1.337 nan 8.310 nan 0.000 0.456 62 W N 1.016 122.352 121.300 0.061 0.000 2.760 62 W HA 0.781 5.441 4.660 -0.000 0.000 0.430 62 W C -0.622 176.015 176.519 0.196 0.000 1.072 62 W CA -0.444 56.963 57.345 0.105 0.000 1.181 62 W CB 0.212 29.706 29.460 0.057 0.000 1.466 62 W HN 1.423 nan 8.180 nan 0.000 0.597 63 G N 0.987 110.207 108.800 0.700 0.000 2.657 63 G HA2 0.415 4.375 3.960 -0.000 0.000 0.303 63 G HA3 0.415 4.375 3.960 -0.000 0.000 0.303 63 G C -2.016 173.153 174.900 0.448 0.000 1.457 63 G CA -1.156 44.211 45.100 0.445 0.000 0.982 63 G HN 0.784 nan 8.290 nan 0.000 0.583 64 L N 1.552 122.688 121.223 -0.146 0.000 2.453 64 L HA 0.150 4.490 4.340 -0.000 0.000 0.272 64 L C 1.680 178.401 176.870 -0.248 0.000 1.182 64 L CA 0.092 54.561 54.840 -0.618 0.000 0.858 64 L CB 1.508 43.234 42.059 -0.556 0.000 1.120 64 L HN 0.976 nan 8.230 nan 0.000 0.474 65 E N 1.712 121.760 120.200 -0.253 0.000 2.112 65 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 65 E C -0.227 176.307 176.600 -0.110 0.000 0.979 65 E CA 0.763 57.095 56.400 -0.113 0.000 0.814 65 E CB 0.456 30.108 29.700 -0.078 0.000 0.762 65 E HN 0.723 nan 8.360 nan 0.000 0.460 66 D N 0.549 120.856 120.400 -0.155 0.000 2.478 66 D HA 0.002 4.642 4.640 -0.000 0.000 0.240 66 D C -1.414 174.796 176.300 -0.149 0.000 1.364 66 D CA -0.792 53.135 54.000 -0.122 0.000 0.987 66 D CB 0.948 41.694 40.800 -0.090 0.000 1.328 66 D HN -0.064 nan 8.370 nan 0.000 0.584 67 D N 3.323 123.645 120.400 -0.130 0.000 2.598 67 D HA 0.048 4.688 4.640 -0.000 0.000 0.231 67 D C 0.052 176.303 176.300 -0.083 0.000 1.127 67 D CA 0.053 53.985 54.000 -0.113 0.000 1.126 67 D CB 0.550 41.299 40.800 -0.084 0.000 1.124 67 D HN 0.678 nan 8.370 nan 0.000 0.485 68 E N -0.336 119.813 120.200 -0.085 0.000 2.679 68 E HA -0.045 4.305 4.350 -0.000 0.000 0.221 68 E C -0.345 176.212 176.600 -0.072 0.000 0.928 68 E CA -0.286 56.076 56.400 -0.064 0.000 1.296 68 E CB 0.565 30.235 29.700 -0.050 0.000 1.235 68 E HN 0.098 nan 8.360 nan 0.000 0.622 69 D N 1.705 122.045 120.400 -0.100 0.000 2.498 69 D HA -0.012 4.628 4.640 -0.000 0.000 0.229 69 D C 1.249 177.491 176.300 -0.097 0.000 1.188 69 D CA 0.143 54.081 54.000 -0.103 0.000 1.028 69 D CB 0.262 40.981 40.800 -0.135 0.000 1.087 69 D HN 0.069 nan 8.370 nan 0.000 0.510 70 M N 1.219 120.778 119.600 -0.069 0.000 2.337 70 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 70 M C 1.849 178.116 176.300 -0.056 0.000 1.067 70 M CA 1.396 56.660 55.300 -0.060 0.000 1.074 70 M CB -1.277 31.296 32.600 -0.045 0.000 1.395 70 M HN 0.401 nan 8.290 nan 0.000 0.431 71 T N -1.032 113.491 114.554 -0.051 0.000 3.072 71 T HA 0.099 4.449 4.350 -0.000 0.000 0.266 71 T C 0.984 175.677 174.700 -0.011 0.000 1.127 71 T CA 0.043 62.127 62.100 -0.027 0.000 1.107 71 T CB -0.705 68.154 68.868 -0.016 0.000 0.910 71 T HN 0.492 nan 8.240 nan 0.000 0.513 72 L N 1.407 122.592 121.223 -0.063 0.000 3.795 72 L HA -0.206 4.134 4.340 -0.000 0.000 0.489 72 L C 1.346 178.209 176.870 -0.012 0.000 1.259 72 L CA 0.402 55.176 54.840 -0.110 0.000 0.765 72 L CB -2.653 39.411 42.059 0.009 0.000 1.519 72 L HN 0.291 nan 8.230 nan 0.000 0.842 73 T N -1.508 113.004 114.554 -0.069 0.000 2.852 73 T HA 0.050 4.400 4.350 -0.000 0.000 0.256 73 T C 0.947 175.657 174.700 0.016 0.000 1.038 73 T CA 1.169 63.274 62.100 0.009 0.000 1.141 73 T CB 0.078 68.947 68.868 0.002 0.000 0.869 73 T HN 0.453 nan 8.240 nan 0.000 0.439 74 R N -0.308 120.098 120.500 -0.156 0.000 2.494 74 R HA 0.515 4.855 4.340 -0.000 0.000 0.305 74 R C -1.787 174.360 176.300 -0.255 0.000 0.959 74 R CA -0.622 55.421 56.100 -0.094 0.000 0.864 74 R CB 1.401 31.673 30.300 -0.047 0.000 1.159 74 R HN 0.203 nan 8.270 nan 0.000 0.446 75 W N 1.046 122.331 121.300 -0.024 0.000 2.819 75 W HA 0.365 5.025 4.660 -0.000 0.000 0.337 75 W C -0.257 176.267 176.519 0.008 0.000 1.077 75 W CA -0.524 56.823 57.345 0.003 0.000 1.226 75 W CB 2.278 31.734 29.460 -0.006 0.000 1.419 75 W HN 0.454 nan 8.180 nan 0.000 0.502 76 T N 0.712 115.455 114.554 0.314 0.000 2.907 76 T HA 0.819 5.169 4.350 -0.000 0.000 0.284 76 T C 0.213 175.070 174.700 0.261 0.000 1.004 76 T CA -0.585 61.646 62.100 0.219 0.000 1.063 76 T CB 1.708 70.674 68.868 0.163 0.000 0.992 76 T HN 0.594 nan 8.240 nan 0.000 0.483 77 G N 0.755 109.642 108.800 0.145 0.000 3.140 77 G HA2 0.737 4.697 3.960 -0.000 0.000 0.271 77 G HA3 0.737 4.697 3.960 -0.000 0.000 0.271 77 G C -1.254 173.701 174.900 0.091 0.000 1.370 77 G CA -0.904 44.268 45.100 0.120 0.000 1.014 77 G HN 0.723 nan 8.290 nan 0.000 0.541 78 M N 0.227 119.878 119.600 0.084 0.000 2.432 78 M HA 0.220 4.700 4.480 -0.000 0.000 0.203 78 M C -2.317 174.066 176.300 0.138 0.000 0.888 78 M CA -0.269 55.105 55.300 0.124 0.000 0.759 78 M CB 0.485 33.167 32.600 0.136 0.000 2.335 78 M HN 0.523 nan 8.290 nan 0.000 0.467 79 I N 4.883 125.552 120.570 0.164 0.000 2.586 79 I HA 0.364 4.534 4.170 -0.000 0.000 0.288 79 I C -0.896 175.358 176.117 0.229 0.000 1.147 79 I CA -0.858 60.550 61.300 0.179 0.000 1.047 79 I CB 2.198 40.311 38.000 0.188 0.000 1.244 79 I HN 0.455 nan 8.210 nan 0.000 0.429 80 L N 4.159 125.484 121.223 0.171 0.000 2.399 80 L HA 0.451 4.791 4.340 -0.000 0.000 0.266 80 L C 1.008 177.995 176.870 0.195 0.000 1.114 80 L CA 0.184 55.114 54.840 0.151 0.000 0.804 80 L CB 1.282 43.400 42.059 0.098 0.000 1.146 80 L HN 0.704 nan 8.230 nan 0.000 0.451 81 G N 3.560 112.478 108.800 0.198 0.000 2.202 81 G HA2 0.114 4.074 3.960 -0.000 0.000 0.251 81 G HA3 0.114 4.074 3.960 -0.000 0.000 0.251 81 G C -2.282 172.725 174.900 0.179 0.000 1.219 81 G CA -0.541 44.705 45.100 0.243 0.000 0.943 81 G HN 0.471 nan 8.290 nan 0.000 0.465 82 P HA -0.046 nan 4.420 nan 0.000 0.264 82 P C -2.275 175.104 177.300 0.131 0.000 1.156 82 P CA -0.038 63.155 63.100 0.155 0.000 0.756 82 P CB 0.363 32.174 31.700 0.185 0.000 0.764 83 P HA 0.383 nan 4.420 nan 0.000 0.298 83 P C -0.775 176.553 177.300 0.048 0.000 1.314 83 P CA -0.587 62.550 63.100 0.062 0.000 0.854 83 P CB 0.936 32.665 31.700 0.049 0.000 1.019 84 R N -0.006 120.513 120.500 0.031 0.000 2.864 84 R HA -0.009 4.331 4.340 -0.000 0.000 0.280 84 R C -1.043 175.260 176.300 0.005 0.000 1.011 84 R CA 0.820 56.928 56.100 0.013 0.000 0.649 84 R CB -2.224 28.085 30.300 0.015 0.000 1.431 84 R HN 0.930 nan 8.270 nan 0.000 0.396 85 T N -2.735 111.809 114.554 -0.017 0.000 2.983 85 T HA 0.197 4.547 4.350 -0.000 0.000 0.357 85 T C 0.257 174.886 174.700 -0.118 0.000 1.830 85 T CA -0.501 61.559 62.100 -0.066 0.000 1.080 85 T CB 0.634 69.519 68.868 0.029 0.000 1.675 85 T HN 0.053 nan 8.240 nan 0.000 0.497 86 I N 0.727 121.125 120.570 -0.286 0.000 2.916 86 I HA 0.150 4.320 4.170 -0.000 0.000 0.267 86 I C 1.042 177.065 176.117 -0.157 0.000 1.263 86 I CA 0.616 61.748 61.300 -0.280 0.000 1.471 86 I CB -0.508 37.270 38.000 -0.370 0.000 1.089 86 I HN 0.732 nan 8.210 nan 0.000 0.468 87 Y N 0.928 121.286 120.300 0.097 0.000 2.471 87 Y HA 0.165 4.715 4.550 0.000 0.000 0.321 87 Y C 0.841 176.827 175.900 0.144 0.000 1.195 87 Y CA -0.530 57.682 58.100 0.187 0.000 1.272 87 Y CB -0.542 38.051 38.460 0.222 0.000 1.097 87 Y HN 0.097 nan 8.280 nan 0.000 0.507 88 E N 2.194 122.493 120.200 0.165 0.000 2.316 88 E HA -0.008 4.342 4.350 -0.000 0.000 0.275 88 E C -0.198 176.448 176.600 0.076 0.000 1.029 88 E CA -0.364 56.099 56.400 0.105 0.000 0.871 88 E CB 0.360 30.091 29.700 0.053 0.000 1.022 88 E HN 0.542 nan 8.360 nan 0.000 0.418 89 N N 3.367 122.112 118.700 0.076 0.000 1.982 89 N HA -0.259 4.481 4.740 -0.000 0.000 0.354 89 N C -0.338 175.175 175.510 0.005 0.000 1.170 89 N CA 0.532 53.614 53.050 0.054 0.000 0.800 89 N CB -0.130 38.377 38.487 0.034 0.000 1.027 89 N HN 0.235 nan 8.380 nan 0.000 0.549 90 R N 1.694 122.174 120.500 -0.033 0.000 2.599 90 R HA 0.393 4.733 4.340 -0.000 0.000 0.295 90 R C -0.387 175.753 176.300 -0.266 0.000 0.963 90 R CA -0.823 55.126 56.100 -0.251 0.000 0.883 90 R CB 1.077 31.046 30.300 -0.552 0.000 1.171 90 R HN 0.539 nan 8.270 nan 0.000 0.450 91 I N 1.629 122.065 120.570 -0.223 0.000 2.311 91 I HA 0.245 4.415 4.170 -0.000 0.000 0.297 91 I C -0.928 175.087 176.117 -0.169 0.000 1.131 91 I CA -0.328 60.904 61.300 -0.113 0.000 1.289 91 I CB -0.246 37.733 38.000 -0.035 0.000 1.446 91 I HN 0.356 nan 8.210 nan 0.000 0.524 92 Y N 4.099 124.473 120.300 0.123 0.000 2.425 92 Y HA 0.482 5.032 4.550 -0.000 0.000 0.347 92 Y C 0.751 176.731 175.900 0.133 0.000 0.976 92 Y CA -0.573 57.642 58.100 0.192 0.000 1.190 92 Y CB 0.679 39.332 38.460 0.321 0.000 1.136 92 Y HN 0.581 nan 8.280 nan 0.000 0.517 93 S N 4.361 120.206 115.700 0.241 0.000 2.562 93 S HA 0.675 5.145 4.470 -0.000 0.000 0.275 93 S C -0.423 174.200 174.600 0.039 0.000 1.281 93 S CA -0.729 57.545 58.200 0.124 0.000 1.045 93 S CB 1.166 64.429 63.200 0.105 0.000 0.962 93 S HN 0.400 nan 8.310 nan 0.000 0.503 94 L N 1.773 122.949 121.223 -0.079 0.000 2.271 94 L HA 0.662 5.002 4.340 -0.000 0.000 0.265 94 L C -0.159 176.668 176.870 -0.071 0.000 1.013 94 L CA -0.599 54.107 54.840 -0.224 0.000 0.820 94 L CB 1.264 43.089 42.059 -0.390 0.000 1.352 94 L HN 0.563 nan 8.230 nan 0.000 0.443 95 K N 0.481 120.840 120.400 -0.069 0.000 2.375 95 K HA 0.796 5.116 4.320 -0.000 0.000 0.249 95 K C -1.647 174.944 176.600 -0.016 0.000 0.942 95 K CA -0.305 55.982 56.287 0.000 0.000 0.806 95 K CB 2.148 34.657 32.500 0.014 0.000 1.227 95 K HN 0.256 nan 8.250 nan 0.000 0.430 96 I N 0.767 121.363 120.570 0.043 0.000 2.608 96 I HA 0.351 4.521 4.170 -0.000 0.000 0.295 96 I C -0.673 175.505 176.117 0.103 0.000 1.049 96 I CA -0.494 60.816 61.300 0.017 0.000 1.063 96 I CB 2.146 40.096 38.000 -0.083 0.000 1.248 96 I HN 0.463 nan 8.210 nan 0.000 0.424 97 E N 3.826 124.074 120.200 0.079 0.000 2.266 97 E HA 0.667 5.017 4.350 -0.000 0.000 0.268 97 E C -1.822 174.778 176.600 -0.001 0.000 0.879 97 E CA -0.550 55.922 56.400 0.119 0.000 0.762 97 E CB 2.050 31.868 29.700 0.197 0.000 1.199 97 E HN 0.671 nan 8.360 nan 0.000 0.422 98 C N 3.080 122.368 119.300 -0.020 0.000 2.431 98 C HA 0.655 5.115 4.460 -0.000 0.000 0.321 98 C C 0.681 175.634 174.990 -0.063 0.000 1.202 98 C CA -0.621 58.258 59.018 -0.231 0.000 1.398 98 C CB 0.655 28.091 27.740 -0.506 0.000 2.047 98 C HN 0.840 nan 8.230 nan 0.000 0.465 99 G N 2.540 111.315 108.800 -0.043 0.000 2.532 99 G HA2 0.497 4.457 3.960 -0.000 0.000 0.291 99 G HA3 0.497 4.457 3.960 -0.000 0.000 0.291 99 G C -1.870 173.066 174.900 0.061 0.000 1.349 99 G CA -0.728 44.394 45.100 0.036 0.000 1.038 99 G HN 0.441 nan 8.290 nan 0.000 0.518 100 P HA 0.080 nan 4.420 nan 0.000 0.234 100 P C 0.747 178.094 177.300 0.078 0.000 1.167 100 P CA 1.056 64.195 63.100 0.064 0.000 0.763 100 P CB 0.285 32.013 31.700 0.046 0.000 0.835 101 K N -1.368 119.080 120.400 0.080 0.000 2.726 101 K HA 0.148 4.468 4.320 -0.000 0.000 0.209 101 K C -0.693 175.982 176.600 0.126 0.000 1.082 101 K CA -0.545 55.788 56.287 0.076 0.000 1.081 101 K CB 0.116 32.636 32.500 0.035 0.000 0.830 101 K HN 0.082 nan 8.250 nan 0.000 0.470 102 Y N 0.907 121.205 120.300 -0.003 0.000 2.352 102 Y HA 0.356 4.906 4.550 0.000 0.000 0.339 102 Y C -2.436 173.503 175.900 0.065 0.000 0.992 102 Y CA -2.206 55.901 58.100 0.012 0.000 1.100 102 Y CB 1.720 40.162 38.460 -0.030 0.000 1.192 102 Y HN -0.027 nan 8.280 nan 0.000 0.458 103 P HA 0.187 nan 4.420 nan 0.000 0.289 103 P C 0.112 177.388 177.300 -0.041 0.000 1.599 103 P CA 0.108 62.753 63.100 -0.758 0.000 1.239 103 P CB 0.842 31.928 31.700 -1.023 0.000 1.581 104 E N 1.440 121.643 120.200 0.006 0.000 2.038 104 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 104 E C 0.917 177.631 176.600 0.190 0.000 1.000 104 E CA 1.125 57.580 56.400 0.092 0.000 0.803 104 E CB -0.475 29.250 29.700 0.041 0.000 0.750 104 E HN 0.280 nan 8.360 nan 0.000 0.448 105 A N 0.511 123.351 122.820 0.035 0.000 2.286 105 A HA 0.476 4.796 4.320 -0.000 0.000 0.286 105 A C -2.390 174.853 177.584 -0.568 0.000 1.097 105 A CA -1.497 50.431 52.037 -0.181 0.000 0.821 105 A CB 0.223 19.124 19.000 -0.165 0.000 1.076 105 A HN 0.017 nan 8.150 nan 0.000 0.490 106 P HA 0.260 nan 4.420 nan 0.000 0.271 106 P C -2.559 174.174 177.300 -0.945 0.000 1.244 106 P CA -0.664 61.470 63.100 -1.610 0.000 0.793 106 P CB -0.137 30.978 31.700 -0.976 0.000 0.984 107 P HA 0.341 nan 4.420 nan 0.000 0.292 107 P C -0.905 176.082 177.300 -0.522 0.000 1.300 107 P CA -0.755 61.986 63.100 -0.600 0.000 0.900 107 P CB 0.723 32.114 31.700 -0.515 0.000 1.139 108 F N 0.245 120.076 119.950 -0.197 0.000 2.578 108 F HA 0.195 4.722 4.527 0.000 0.000 0.376 108 F C 0.877 176.595 175.800 -0.137 0.000 1.085 108 F CA 0.472 58.387 58.000 -0.142 0.000 1.260 108 F CB 0.103 39.040 39.000 -0.105 0.000 1.095 108 F HN -0.064 nan 8.300 nan 0.000 0.573 109 V N 3.989 123.941 119.914 0.063 0.000 2.735 109 V HA 0.716 4.836 4.120 -0.000 0.000 0.310 109 V C -0.315 175.762 176.094 -0.027 0.000 1.061 109 V CA -0.960 61.324 62.300 -0.027 0.000 0.913 109 V CB 2.177 33.941 31.823 -0.099 0.000 1.005 109 V HN 0.858 nan 8.190 nan 0.000 0.428 110 R N 2.343 122.793 120.500 -0.083 0.000 2.766 110 R HA 0.613 4.953 4.340 -0.000 0.000 0.270 110 R C -2.271 173.951 176.300 -0.128 0.000 1.035 110 R CA -0.708 55.357 56.100 -0.059 0.000 0.911 110 R CB 1.633 31.909 30.300 -0.039 0.000 1.243 110 R HN 0.404 nan 8.270 nan 0.000 0.460 111 F N 1.934 121.858 119.950 -0.044 0.000 2.325 111 F HA 0.314 4.841 4.527 0.000 0.000 0.369 111 F C 1.045 176.935 175.800 0.151 0.000 1.095 111 F CA -0.562 57.462 58.000 0.041 0.000 1.082 111 F CB 1.927 40.960 39.000 0.056 0.000 1.289 111 F HN 0.391 nan 8.300 nan 0.000 0.462 112 V N 1.343 121.426 119.914 0.281 0.000 2.282 112 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 112 V C 1.090 177.438 176.094 0.425 0.000 1.057 112 V CA 1.722 64.212 62.300 0.317 0.000 1.032 112 V CB -0.770 31.158 31.823 0.176 0.000 0.645 112 V HN 0.623 nan 8.190 nan 0.000 0.447 113 T N 1.223 116.038 114.554 0.435 0.000 2.780 113 T HA 0.264 4.614 4.350 -0.000 0.000 0.294 113 T C 0.034 174.927 174.700 0.322 0.000 0.949 113 T CA -0.390 61.905 62.100 0.324 0.000 1.074 113 T CB 0.924 70.007 68.868 0.357 0.000 0.910 113 T HN 0.285 nan 8.240 nan 0.000 0.501 114 K N 2.301 122.695 120.400 -0.010 0.000 2.440 114 K HA 0.387 4.707 4.320 -0.000 0.000 0.270 114 K C -0.343 176.259 176.600 0.003 0.000 0.980 114 K CA 0.208 56.355 56.287 -0.234 0.000 0.953 114 K CB 0.378 32.614 32.500 -0.440 0.000 0.925 114 K HN 0.506 nan 8.250 nan 0.000 0.497 115 I N 1.638 122.178 120.570 -0.049 0.000 2.753 115 I HA 0.079 4.249 4.170 -0.000 0.000 0.291 115 I C -1.765 174.285 176.117 -0.111 0.000 1.425 115 I CA -0.708 60.486 61.300 -0.176 0.000 1.039 115 I CB 1.897 39.482 38.000 -0.692 0.000 1.349 115 I HN 0.595 nan 8.210 nan 0.000 0.430 116 N N 8.736 127.419 118.700 -0.027 0.000 2.425 116 N HA 0.722 5.462 4.740 -0.000 0.000 0.268 116 N C -1.368 174.146 175.510 0.007 0.000 0.991 116 N CA -0.252 52.802 53.050 0.006 0.000 0.931 116 N CB 1.362 39.874 38.487 0.042 0.000 1.130 116 N HN 0.741 nan 8.380 nan 0.000 0.493 117 M N 2.855 122.430 119.600 -0.042 0.000 2.342 117 M HA 0.247 4.727 4.480 -0.000 0.000 0.276 117 M C -1.640 174.636 176.300 -0.040 0.000 1.054 117 M CA -0.562 54.706 55.300 -0.054 0.000 0.930 117 M CB 1.030 33.480 32.600 -0.251 0.000 1.929 117 M HN 0.418 nan 8.290 nan 0.000 0.492 118 N N 2.109 120.808 118.700 -0.002 0.000 2.357 118 N HA 0.090 4.830 4.740 -0.000 0.000 0.257 118 N C 0.814 176.322 175.510 -0.002 0.000 1.250 118 N CA 2.207 55.258 53.050 0.002 0.000 0.862 118 N CB 0.638 39.133 38.487 0.014 0.000 1.066 118 N HN 1.018 nan 8.380 nan 0.000 0.468 119 G N 1.303 110.104 108.800 0.003 0.000 2.225 119 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.267 119 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.267 119 G C -0.128 174.778 174.900 0.010 0.000 1.024 119 G CA -0.026 45.079 45.100 0.009 0.000 0.784 119 G HN 0.466 nan 8.290 nan 0.000 0.507 120 V N 1.352 121.257 119.914 -0.015 0.000 2.284 120 V HA 0.295 4.415 4.120 -0.000 0.000 0.274 120 V C 0.638 176.719 176.094 -0.022 0.000 1.023 120 V CA -1.307 60.978 62.300 -0.024 0.000 0.808 120 V CB 1.270 33.015 31.823 -0.130 0.000 1.035 120 V HN 0.494 nan 8.190 nan 0.000 0.445 121 N N 3.112 121.801 118.700 -0.019 0.000 2.292 121 N HA -0.075 4.665 4.740 -0.000 0.000 0.258 121 N C 0.996 176.495 175.510 -0.019 0.000 1.261 121 N CA 0.985 54.022 53.050 -0.023 0.000 0.845 121 N CB 1.214 39.673 38.487 -0.045 0.000 1.064 121 N HN 0.724 nan 8.380 nan 0.000 0.471 122 S N 0.641 116.361 115.700 0.032 0.000 2.593 122 S HA 0.154 4.624 4.470 -0.000 0.000 0.236 122 S C 1.234 175.946 174.600 0.186 0.000 0.991 122 S CA -0.493 57.787 58.200 0.134 0.000 0.963 122 S CB 0.246 63.509 63.200 0.105 0.000 0.865 122 S HN 0.413 nan 8.310 nan 0.000 0.488 123 S N 3.387 119.140 115.700 0.088 0.000 2.362 123 S HA 0.001 4.471 4.470 -0.000 0.000 0.221 123 S C 1.112 175.765 174.600 0.089 0.000 1.032 123 S CA 1.220 59.485 58.200 0.109 0.000 0.973 123 S CB -0.261 62.966 63.200 0.045 0.000 0.849 123 S HN 0.884 nan 8.310 nan 0.000 0.465 124 N N -0.636 117.914 118.700 -0.249 0.000 2.466 124 N HA 0.316 5.056 4.740 -0.000 0.000 0.272 124 N C 0.647 175.563 175.510 -0.990 0.000 1.455 124 N CA 0.356 53.052 53.050 -0.591 0.000 0.875 124 N CB -0.048 38.293 38.487 -0.243 0.000 1.372 124 N HN 0.279 nan 8.380 nan 0.000 0.492 125 G N -0.506 107.521 108.800 -1.289 0.000 2.322 125 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.264 125 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.264 125 G C 0.075 174.905 174.900 -0.116 0.000 0.992 125 G CA 0.681 45.429 45.100 -0.586 0.000 0.624 125 G HN 0.396 nan 8.290 nan 0.000 0.543 126 V N 1.025 120.858 119.914 -0.135 0.000 2.673 126 V HA 0.317 4.437 4.120 -0.000 0.000 0.303 126 V C 1.131 177.238 176.094 0.020 0.000 1.046 126 V CA 0.052 62.329 62.300 -0.038 0.000 1.126 126 V CB 1.632 33.422 31.823 -0.055 0.000 0.934 126 V HN 0.271 nan 8.190 nan 0.000 0.487 127 V N 4.401 124.348 119.914 0.055 0.000 2.465 127 V HA 0.208 4.328 4.120 -0.000 0.000 0.279 127 V C 0.210 176.333 176.094 0.048 0.000 1.045 127 V CA -0.514 61.827 62.300 0.069 0.000 0.938 127 V CB 1.643 33.512 31.823 0.076 0.000 0.986 127 V HN 0.907 nan 8.190 nan 0.000 0.467 128 D N 7.600 128.023 120.400 0.039 0.000 2.317 128 D HA 0.200 4.840 4.640 -0.000 0.000 0.252 128 D C -1.309 175.009 176.300 0.031 0.000 1.174 128 D CA -1.829 52.191 54.000 0.033 0.000 0.866 128 D CB 2.057 42.872 40.800 0.025 0.000 1.127 128 D HN 0.248 nan 8.370 nan 0.000 0.467 129 P HA -0.069 nan 4.420 nan 0.000 0.218 129 P C 0.133 177.451 177.300 0.029 0.000 1.152 129 P CA 0.414 63.524 63.100 0.018 0.000 0.826 129 P CB 0.288 31.979 31.700 -0.014 0.000 0.790 130 R N 0.233 120.748 120.500 0.025 0.000 2.756 130 R HA 0.298 4.638 4.340 -0.000 0.000 0.264 130 R C 0.914 177.232 176.300 0.029 0.000 1.026 130 R CA 0.566 56.683 56.100 0.028 0.000 1.121 130 R CB -0.684 29.630 30.300 0.022 0.000 0.999 130 R HN 0.101 nan 8.270 nan 0.000 0.449 131 A N 0.881 123.718 122.820 0.029 0.000 3.080 131 A HA -0.181 4.139 4.320 -0.000 0.000 0.254 131 A C 0.228 177.832 177.584 0.033 0.000 1.277 131 A CA 1.053 53.107 52.037 0.028 0.000 1.065 131 A CB -1.810 17.204 19.000 0.024 0.000 1.160 131 A HN 0.685 nan 8.150 nan 0.000 0.886 132 I N -0.273 120.322 120.570 0.042 0.000 2.715 132 I HA 0.122 4.292 4.170 -0.000 0.000 0.278 132 I C 1.087 177.244 176.117 0.066 0.000 1.388 132 I CA 0.276 61.603 61.300 0.044 0.000 1.129 132 I CB 1.726 39.751 38.000 0.041 0.000 1.422 132 I HN 0.476 nan 8.210 nan 0.000 0.436 133 S N 4.166 119.903 115.700 0.061 0.000 2.425 133 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 133 S C 1.824 176.503 174.600 0.133 0.000 1.024 133 S CA 0.984 59.232 58.200 0.080 0.000 0.951 133 S CB 0.158 63.391 63.200 0.055 0.000 0.796 133 S HN 0.597 nan 8.310 nan 0.000 0.498 134 V N 1.537 121.512 119.914 0.101 0.000 2.439 134 V HA -0.119 4.001 4.120 -0.000 0.000 0.253 134 V C 1.870 178.179 176.094 0.358 0.000 1.074 134 V CA 2.015 64.400 62.300 0.143 0.000 1.076 134 V CB -0.516 31.285 31.823 -0.036 0.000 0.664 134 V HN 0.635 nan 8.190 nan 0.000 0.461 135 L N -0.986 120.386 121.223 0.248 0.000 2.425 135 L HA 0.307 4.647 4.340 -0.000 0.000 0.215 135 L C 2.613 179.599 176.870 0.195 0.000 1.065 135 L CA 0.926 55.911 54.840 0.242 0.000 0.842 135 L CB -0.508 41.605 42.059 0.091 0.000 1.033 135 L HN 0.358 nan 8.230 nan 0.000 0.474 136 A N 0.246 123.155 122.820 0.148 0.000 1.903 136 A HA -0.097 4.223 4.320 -0.000 0.000 0.213 136 A C 2.013 179.670 177.584 0.122 0.000 1.185 136 A CA 1.169 53.267 52.037 0.101 0.000 0.628 136 A CB -0.072 18.971 19.000 0.073 0.000 0.830 136 A HN 0.171 nan 8.150 nan 0.000 0.446 137 K N -1.352 119.137 120.400 0.150 0.000 2.374 137 K HA 0.061 4.381 4.320 -0.000 0.000 0.196 137 K C 0.040 176.749 176.600 0.182 0.000 1.023 137 K CA -0.469 55.897 56.287 0.132 0.000 1.103 137 K CB 0.096 32.653 32.500 0.095 0.000 0.848 137 K HN 0.574 nan 8.250 nan 0.000 0.528 138 W N 2.857 124.213 121.300 0.093 0.000 2.636 138 W HA -0.294 4.366 4.660 -0.000 0.000 0.292 138 W C -0.830 175.546 176.519 -0.238 0.000 0.759 138 W CA 1.269 58.644 57.345 0.048 0.000 0.810 138 W CB 0.248 29.737 29.460 0.048 0.000 1.002 138 W HN 0.163 nan 8.180 nan 0.000 0.484 139 Q N 4.603 123.572 119.800 -1.386 0.000 2.353 139 Q HA 0.080 4.420 4.340 -0.000 0.000 0.268 139 Q C 1.272 176.496 176.000 -1.293 0.000 1.045 139 Q CA -0.283 54.689 55.803 -1.386 0.000 0.811 139 Q CB 1.169 28.606 28.738 -2.168 0.000 1.305 139 Q HN 0.674 nan 8.270 nan 0.000 0.447 140 N N -0.829 117.490 118.700 -0.636 0.000 2.609 140 N HA -0.092 4.648 4.740 -0.000 0.000 0.190 140 N C 0.283 175.549 175.510 -0.406 0.000 1.157 140 N CA 0.501 53.308 53.050 -0.404 0.000 0.918 140 N CB 0.283 38.653 38.487 -0.195 0.000 0.978 140 N HN 0.193 nan 8.380 nan 0.000 0.448 141 S N -0.504 114.887 115.700 -0.515 0.000 2.501 141 S HA 0.039 4.509 4.470 -0.000 0.000 0.220 141 S C 0.624 175.126 174.600 -0.163 0.000 0.997 141 S CA -0.235 57.788 58.200 -0.294 0.000 0.919 141 S CB -0.227 62.810 63.200 -0.271 0.000 0.778 141 S HN 0.345 nan 8.310 nan 0.000 0.523 142 Y N 2.641 122.577 120.300 -0.608 0.000 2.258 142 Y HA 0.342 4.892 4.550 -0.000 0.000 0.345 142 Y C 1.424 177.114 175.900 -0.350 0.000 1.303 142 Y CA -0.203 57.516 58.100 -0.636 0.000 1.537 142 Y CB 0.587 38.305 38.460 -1.236 0.000 1.383 142 Y HN 0.350 nan 8.280 nan 0.000 0.606 143 S N -1.198 114.500 115.700 -0.004 0.000 3.319 143 S HA 0.236 4.706 4.470 -0.000 0.000 0.310 143 S C 0.138 174.696 174.600 -0.070 0.000 1.223 143 S CA -0.751 57.528 58.200 0.131 0.000 1.189 143 S CB 0.236 63.438 63.200 0.004 0.000 1.514 143 S HN 0.563 nan 8.310 nan 0.000 0.554 144 I N 2.694 123.052 120.570 -0.353 0.000 2.277 144 I HA -0.081 4.089 4.170 -0.000 0.000 0.243 144 I C 2.682 178.313 176.117 -0.809 0.000 1.094 144 I CA 1.697 62.615 61.300 -0.637 0.000 1.393 144 I CB -0.443 36.928 38.000 -1.048 0.000 1.078 144 I HN 0.820 nan 8.210 nan 0.000 0.417 145 K N 1.319 121.022 120.400 -1.161 0.000 2.044 145 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 145 K C 1.891 178.271 176.600 -0.367 0.000 1.049 145 K CA 1.925 57.724 56.287 -0.812 0.000 0.927 145 K CB -0.917 31.317 32.500 -0.443 0.000 0.713 145 K HN 0.114 nan 8.250 nan 0.000 0.443 146 V N 2.280 122.009 119.914 -0.309 0.000 2.255 146 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 146 V C 2.659 178.606 176.094 -0.244 0.000 1.051 146 V CA 1.904 64.040 62.300 -0.273 0.000 1.018 146 V CB -0.654 30.964 31.823 -0.341 0.000 0.641 146 V HN 0.510 nan 8.190 nan 0.000 0.445 147 V N -1.086 118.714 119.914 -0.190 0.000 2.427 147 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 147 V C 2.230 178.241 176.094 -0.138 0.000 1.051 147 V CA 1.904 64.128 62.300 -0.126 0.000 1.048 147 V CB -0.710 31.085 31.823 -0.047 0.000 0.666 147 V HN 0.449 nan 8.190 nan 0.000 0.456 148 L N -0.306 120.804 121.223 -0.189 0.000 2.191 148 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 148 L C 2.851 179.676 176.870 -0.076 0.000 1.103 148 L CA 2.074 56.828 54.840 -0.143 0.000 0.769 148 L CB -0.408 41.550 42.059 -0.169 0.000 0.908 148 L HN 0.437 nan 8.230 nan 0.000 0.438 149 Q N -0.662 119.085 119.800 -0.089 0.000 1.961 149 Q HA -0.216 4.124 4.340 -0.000 0.000 0.197 149 Q C 2.047 178.018 176.000 -0.047 0.000 0.977 149 Q CA 1.157 56.931 55.803 -0.048 0.000 0.830 149 Q CB -0.067 28.640 28.738 -0.053 0.000 0.896 149 Q HN 0.187 nan 8.270 nan 0.000 0.437 150 E N 0.437 120.587 120.200 -0.083 0.000 2.271 150 E HA -0.203 4.147 4.350 -0.000 0.000 0.209 150 E C -0.487 176.095 176.600 -0.029 0.000 1.046 150 E CA 1.047 57.407 56.400 -0.068 0.000 0.840 150 E CB -0.155 29.480 29.700 -0.108 0.000 0.738 150 E HN 0.213 nan 8.360 nan 0.000 0.470 151 L N -0.238 120.972 121.223 -0.022 0.000 2.265 151 L HA 0.488 4.828 4.340 -0.000 0.000 0.289 151 L C 1.026 177.899 176.870 0.006 0.000 1.033 151 L CA -0.365 54.475 54.840 0.001 0.000 0.814 151 L CB 1.533 43.615 42.059 0.038 0.000 1.203 151 L HN 0.021 nan 8.230 nan 0.000 0.423 152 R N 1.726 122.231 120.500 0.009 0.000 1.171 152 R HA -0.181 4.159 4.340 -0.000 0.000 0.006 152 R C 1.675 177.998 176.300 0.038 0.000 0.962 152 R CA 0.739 56.865 56.100 0.042 0.000 1.989 152 R CB -0.672 29.658 30.300 0.050 0.000 0.110 152 R HN 0.685 nan 8.270 nan 0.000 0.733 153 R N 1.464 121.975 120.500 0.018 0.000 2.134 153 R HA -0.151 4.189 4.340 -0.000 0.000 0.248 153 R C 2.314 178.634 176.300 0.034 0.000 1.143 153 R CA 2.421 58.533 56.100 0.020 0.000 0.957 153 R CB -0.778 29.524 30.300 0.002 0.000 0.867 153 R HN 0.457 nan 8.270 nan 0.000 0.441 154 L N 0.388 121.626 121.223 0.024 0.000 2.179 154 L HA 0.001 4.340 4.340 -0.000 0.000 0.208 154 L C 2.703 179.611 176.870 0.063 0.000 1.096 154 L CA 0.670 55.529 54.840 0.032 0.000 0.779 154 L CB -0.424 41.645 42.059 0.017 0.000 0.922 154 L HN 0.088 nan 8.230 nan 0.000 0.443 155 M N -1.015 118.622 119.600 0.062 0.000 2.195 155 M HA -0.291 4.189 4.480 -0.000 0.000 0.260 155 M C 2.311 178.783 176.300 0.286 0.000 1.066 155 M CA 1.912 57.335 55.300 0.204 0.000 1.089 155 M CB -0.611 32.060 32.600 0.120 0.000 1.377 155 M HN 0.337 nan 8.290 nan 0.000 0.411 156 M N -0.170 119.521 119.600 0.152 0.000 2.064 156 M HA -0.079 4.401 4.480 -0.000 0.000 0.260 156 M C 1.244 177.587 176.300 0.070 0.000 1.073 156 M CA 0.611 55.968 55.300 0.095 0.000 1.124 156 M CB -0.347 32.294 32.600 0.068 0.000 1.326 156 M HN 0.232 nan 8.290 nan 0.000 0.410 157 S N 1.299 117.036 115.700 0.061 0.000 3.255 157 S HA -0.180 4.290 4.470 -0.000 0.000 0.393 157 S C 1.203 175.824 174.600 0.036 0.000 1.170 157 S CA 0.689 58.916 58.200 0.045 0.000 0.926 157 S CB 0.290 63.517 63.200 0.045 0.000 0.627 157 S HN 0.462 nan 8.310 nan 0.000 0.465 158 K N 3.857 124.270 120.400 0.021 0.000 2.026 158 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 158 K C 1.389 177.994 176.600 0.009 0.000 1.048 158 K CA 1.454 57.747 56.287 0.010 0.000 0.929 158 K CB -0.483 32.020 32.500 0.005 0.000 0.713 158 K HN 0.629 nan 8.250 nan 0.000 0.439 159 E N 1.450 121.660 120.200 0.016 0.000 2.661 159 E HA -0.289 4.061 4.350 -0.000 0.000 0.250 159 E C 1.163 177.781 176.600 0.030 0.000 1.059 159 E CA 2.709 59.123 56.400 0.024 0.000 1.381 159 E CB -0.812 28.908 29.700 0.034 0.000 1.255 159 E HN 0.872 nan 8.360 nan 0.000 0.469 160 N N -1.477 117.252 118.700 0.048 0.000 2.166 160 N HA 0.110 4.850 4.740 -0.000 0.000 0.222 160 N C 1.600 177.084 175.510 -0.043 0.000 1.282 160 N CA 0.551 53.643 53.050 0.069 0.000 0.890 160 N CB -0.104 38.510 38.487 0.212 0.000 1.114 160 N HN 0.094 nan 8.380 nan 0.000 0.494 161 M N 0.623 120.196 119.600 -0.046 0.000 2.267 161 M HA 0.019 4.499 4.480 -0.000 0.000 0.263 161 M C 0.585 176.754 176.300 -0.218 0.000 1.063 161 M CA 1.501 56.703 55.300 -0.163 0.000 1.090 161 M CB -0.175 32.387 32.600 -0.063 0.000 1.392 161 M HN -0.107 nan 8.290 nan 0.000 0.422 162 K N 1.382 121.704 120.400 -0.130 0.000 2.175 162 K HA 0.267 4.587 4.320 -0.000 0.000 0.198 162 K C 0.457 176.972 176.600 -0.141 0.000 1.052 162 K CA 0.447 56.670 56.287 -0.107 0.000 1.053 162 K CB -0.715 31.751 32.500 -0.056 0.000 1.399 162 K HN 0.477 nan 8.250 nan 0.000 0.524 163 L N 1.031 122.205 121.223 -0.081 0.000 3.147 163 L HA -0.154 4.186 4.340 -0.000 0.000 0.550 163 L C -2.250 174.576 176.870 -0.072 0.000 1.001 163 L CA -0.631 54.176 54.840 -0.054 0.000 1.283 163 L CB -1.160 40.892 42.059 -0.011 0.000 1.248 163 L HN 0.479 nan 8.230 nan 0.000 0.613 164 P HA 0.157 nan 4.420 nan 0.000 0.271 164 P C -0.484 176.819 177.300 0.004 0.000 1.218 164 P CA -0.213 62.871 63.100 -0.027 0.000 0.780 164 P CB 0.994 32.685 31.700 -0.015 0.000 0.901 165 Q N 1.969 121.781 119.800 0.019 0.000 2.306 165 Q HA 0.500 4.840 4.340 -0.000 0.000 0.265 165 Q C -2.034 173.991 176.000 0.043 0.000 1.022 165 Q CA -2.048 53.797 55.803 0.069 0.000 0.853 165 Q CB -0.170 28.641 28.738 0.122 0.000 1.327 165 Q HN 0.364 nan 8.270 nan 0.000 0.449 166 P HA 0.014 nan 4.420 nan 0.000 0.269 166 P C -2.368 174.940 177.300 0.014 0.000 1.200 166 P CA -0.432 62.673 63.100 0.008 0.000 0.779 166 P CB -0.087 31.601 31.700 -0.021 0.000 0.841 167 P HA 0.096 nan 4.420 nan 0.000 0.275 167 P C -0.441 176.855 177.300 -0.007 0.000 1.228 167 P CA -0.194 62.903 63.100 -0.005 0.000 0.786 167 P CB 0.436 32.129 31.700 -0.012 0.000 0.927 168 E N 1.199 121.394 120.200 -0.009 0.000 2.480 168 E HA 0.141 4.491 4.350 -0.000 0.000 0.258 168 E C 1.073 177.655 176.600 -0.031 0.000 0.984 168 E CA 0.803 57.189 56.400 -0.024 0.000 0.930 168 E CB -0.574 29.102 29.700 -0.040 0.000 0.936 168 E HN 0.793 nan 8.360 nan 0.000 0.466 169 G N 3.309 112.085 108.800 -0.039 0.000 2.189 169 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.267 169 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.267 169 G C 0.312 175.200 174.900 -0.021 0.000 0.975 169 G CA 0.662 45.742 45.100 -0.033 0.000 0.644 169 G HN 0.622 nan 8.290 nan 0.000 0.537 170 Q N 0.136 119.917 119.800 -0.031 0.000 2.443 170 Q HA 0.513 4.853 4.340 -0.000 0.000 0.232 170 Q C 0.455 176.405 176.000 -0.083 0.000 1.026 170 Q CA 0.735 56.511 55.803 -0.045 0.000 0.924 170 Q CB 1.295 30.007 28.738 -0.044 0.000 1.256 170 Q HN 1.476 nan 8.270 nan 0.000 0.519 171 C N -0.295 118.936 119.300 -0.115 0.000 2.925 171 C HA 0.249 4.709 4.460 -0.000 0.000 0.364 171 C C -1.322 173.564 174.990 -0.175 0.000 1.118 171 C CA -1.288 57.594 59.018 -0.227 0.000 1.075 171 C CB -0.767 26.927 27.740 -0.076 0.000 1.398 171 C HN 0.993 nan 8.230 nan 0.000 0.543 172 Y N 1.582 121.917 120.300 0.058 0.000 2.618 172 Y HA -0.083 4.467 4.550 -0.000 0.000 0.407 172 Y C 1.151 177.073 175.900 0.038 0.000 1.039 172 Y CA 1.391 59.521 58.100 0.050 0.000 1.492 172 Y CB -0.100 38.400 38.460 0.066 0.000 1.073 172 Y HN 0.836 nan 8.280 nan 0.000 0.471 173 S N 4.558 120.381 115.700 0.204 0.000 2.499 173 S HA 0.462 4.932 4.470 -0.000 0.000 0.279 173 S C 0.018 174.680 174.600 0.105 0.000 1.219 173 S CA -0.805 57.470 58.200 0.124 0.000 1.062 173 S CB 0.934 64.180 63.200 0.077 0.000 0.978 173 S HN 0.715 nan 8.310 nan 0.000 0.489 174 N N 0.000 118.742 118.700 0.071 0.000 1.763 174 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 174 N CA 0.000 53.075 53.050 0.041 0.000 0.885 174 N CB 0.000 38.506 38.487 0.032 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667