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 2z6z_1_B DATA FIRST_RESID 3 DATA SEQUENCE VIKPDMKIKL RMEGAVNGHP FAIEGVGLGK PFEGKQSMDL KVKEGGPLPF DATA SEQUENCE AYDILTTVFX XXNRVFAKYP ENIVDYFKQS FPEGYSWERS MNYEDGGICN DATA SEQUENCE ATNDITLDGD CYIYEIRFDG VNFPANGPVM QKRTVKWEPS TEKLYVRDGV DATA SEQUENCE LKGDVNMALS LEGGGHYRCD FKTTYKAKKV VQLPDYHFVD HHIEIKSHDK DATA SEQUENCE DYSNVNLHEH AEAHSELP 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.099 176.094 0.008 0.000 1.182 3 V CA 0.000 62.322 62.300 0.037 0.000 1.235 3 V CB 0.000 31.857 31.823 0.056 0.000 1.184 4 I N 3.050 123.659 120.570 0.064 0.000 2.359 4 I HA 0.563 4.733 4.170 0.001 0.000 0.284 4 I C 0.009 176.246 176.117 0.200 0.000 1.018 4 I CA -0.444 60.900 61.300 0.073 0.000 1.173 4 I CB 1.382 39.429 38.000 0.078 0.000 1.326 4 I HN 0.023 nan 8.210 nan 0.000 0.462 5 K N 6.631 127.108 120.400 0.128 0.000 2.090 5 K HA 0.378 4.698 4.320 0.001 0.000 0.249 5 K C -1.700 175.057 176.600 0.263 0.000 0.995 5 K CA -1.932 54.450 56.287 0.158 0.000 0.914 5 K CB 0.931 33.472 32.500 0.067 0.000 1.057 5 K HN 0.098 nan 8.250 nan 0.000 0.462 6 P HA -0.096 nan 4.420 nan 0.000 0.219 6 P C -0.574 176.863 177.300 0.228 0.000 1.146 6 P CA 1.424 64.683 63.100 0.266 0.000 0.808 6 P CB 0.360 32.134 31.700 0.122 0.000 0.779 7 D N -0.514 119.983 120.400 0.161 0.000 2.481 7 D HA 0.285 4.925 4.640 0.001 0.000 0.246 7 D C -0.062 176.315 176.300 0.129 0.000 1.109 7 D CA -0.101 53.987 54.000 0.146 0.000 0.845 7 D CB 1.224 42.082 40.800 0.097 0.000 1.160 7 D HN -0.098 nan 8.370 nan 0.000 0.534 8 M N 1.263 120.981 119.600 0.196 0.000 2.598 8 M HA 0.393 4.873 4.480 0.001 0.000 0.317 8 M C 0.148 176.572 176.300 0.206 0.000 1.179 8 M CA -0.834 54.563 55.300 0.163 0.000 0.936 8 M CB 2.193 34.935 32.600 0.238 0.000 1.713 8 M HN -0.050 nan 8.290 nan 0.000 0.460 9 K N 1.567 122.029 120.400 0.104 0.000 2.168 9 K HA 0.806 5.127 4.320 0.001 0.000 0.239 9 K C -0.745 175.938 176.600 0.138 0.000 0.999 9 K CA -0.568 55.772 56.287 0.088 0.000 0.900 9 K CB 1.642 34.149 32.500 0.013 0.000 1.111 9 K HN 0.654 nan 8.250 nan 0.000 0.452 10 I N 0.940 121.540 120.570 0.049 0.000 2.619 10 I HA 0.346 4.517 4.170 0.001 0.000 0.292 10 I C -0.636 175.404 176.117 -0.128 0.000 1.100 10 I CA -0.727 60.547 61.300 -0.044 0.000 1.043 10 I CB 2.336 40.285 38.000 -0.085 0.000 1.239 10 I HN 0.189 nan 8.210 nan 0.000 0.420 11 K N 6.323 126.597 120.400 -0.211 0.000 2.482 11 K HA 0.759 5.079 4.320 0.001 0.000 0.251 11 K C -1.682 174.813 176.600 -0.175 0.000 0.936 11 K CA -0.709 55.496 56.287 -0.136 0.000 0.791 11 K CB 2.936 35.399 32.500 -0.061 0.000 1.213 11 K HN 0.454 nan 8.250 nan 0.000 0.428 12 L N -0.556 120.632 121.223 -0.058 0.000 2.469 12 L HA 0.749 5.089 4.340 0.001 0.000 0.256 12 L C -1.282 175.666 176.870 0.129 0.000 1.006 12 L CA -0.876 54.010 54.840 0.077 0.000 0.832 12 L CB 1.932 44.129 42.059 0.229 0.000 1.421 12 L HN 0.543 nan 8.230 nan 0.000 0.410 13 R N 2.073 122.680 120.500 0.178 0.000 2.515 13 R HA 0.760 5.100 4.340 0.001 0.000 0.291 13 R C -1.759 174.650 176.300 0.183 0.000 1.046 13 R CA -0.595 55.598 56.100 0.155 0.000 0.914 13 R CB 1.574 31.930 30.300 0.094 0.000 1.191 13 R HN 0.998 nan 8.270 nan 0.000 0.435 14 M N 3.315 123.053 119.600 0.230 0.000 2.227 14 M HA 0.474 4.954 4.480 0.001 0.000 0.335 14 M C -1.220 175.106 176.300 0.044 0.000 1.053 14 M CA -0.249 55.159 55.300 0.181 0.000 0.973 14 M CB 1.599 34.391 32.600 0.319 0.000 1.623 14 M HN 0.716 nan 8.290 nan 0.000 0.434 15 E N 3.078 123.241 120.200 -0.061 0.000 2.222 15 E HA 0.777 5.127 4.350 0.001 0.000 0.267 15 E C -0.578 175.842 176.600 -0.299 0.000 0.884 15 E CA -0.684 55.606 56.400 -0.182 0.000 0.764 15 E CB 2.425 32.066 29.700 -0.098 0.000 1.169 15 E HN 0.963 nan 8.360 nan 0.000 0.413 16 G N 0.856 109.288 108.800 -0.614 0.000 2.490 16 G HA2 0.723 4.684 3.960 0.001 0.000 0.308 16 G HA3 0.723 4.684 3.960 0.001 0.000 0.308 16 G C -1.776 172.835 174.900 -0.482 0.000 1.286 16 G CA -0.083 44.717 45.100 -0.500 0.000 0.825 16 G HN 0.608 nan 8.290 nan 0.000 0.479 17 A N -1.571 121.256 122.820 0.011 0.000 2.604 17 A HA 0.786 5.106 4.320 0.001 0.000 0.295 17 A C -1.771 176.040 177.584 0.378 0.000 1.067 17 A CA -0.455 51.744 52.037 0.269 0.000 0.683 17 A CB 1.816 20.883 19.000 0.112 0.000 1.281 17 A HN 1.660 nan 8.150 nan 0.000 0.407 18 V N 2.239 122.353 119.914 0.333 0.000 2.525 18 V HA 0.414 4.534 4.120 0.001 0.000 0.299 18 V C -0.189 176.026 176.094 0.202 0.000 1.034 18 V CA -0.511 61.888 62.300 0.165 0.000 0.863 18 V CB 1.380 33.039 31.823 -0.273 0.000 0.999 18 V HN 1.030 nan 8.190 nan 0.000 0.423 19 N N 3.805 122.600 118.700 0.158 0.000 2.735 19 N HA -0.204 4.536 4.740 0.001 0.000 0.248 19 N C 1.139 176.641 175.510 -0.013 0.000 1.083 19 N CA 1.920 55.037 53.050 0.112 0.000 0.703 19 N CB -1.106 37.500 38.487 0.197 0.000 1.005 19 N HN 1.588 nan 8.380 nan 0.000 0.550 20 G N -1.811 106.970 108.800 -0.032 0.000 2.179 20 G HA2 -0.323 3.638 3.960 0.001 0.000 0.260 20 G HA3 -0.323 3.638 3.960 0.001 0.000 0.260 20 G C -0.342 174.428 174.900 -0.218 0.000 0.977 20 G CA 0.475 45.488 45.100 -0.145 0.000 0.641 20 G HN 0.663 nan 8.290 nan 0.000 0.533 21 H N 1.479 120.643 119.070 0.157 0.000 2.581 21 H HA 0.365 4.922 4.556 0.001 0.000 0.308 21 H C -2.165 173.330 175.328 0.279 0.000 1.040 21 H CA -1.369 54.793 56.048 0.190 0.000 1.231 21 H CB 1.784 31.666 29.762 0.199 0.000 1.396 21 H HN 0.261 nan 8.280 nan 0.000 0.467 22 P HA 0.133 nan 4.420 nan 0.000 0.272 22 P C -0.616 176.899 177.300 0.360 0.000 1.223 22 P CA -0.047 63.191 63.100 0.229 0.000 0.784 22 P CB 0.882 32.647 31.700 0.109 0.000 0.923 23 F N -1.482 118.564 119.950 0.160 0.000 2.773 23 F HA 0.801 5.328 4.527 0.001 0.000 0.314 23 F C -2.149 173.732 175.800 0.136 0.000 1.160 23 F CA -1.389 56.704 58.000 0.155 0.000 0.920 23 F CB 0.815 39.940 39.000 0.208 0.000 1.323 23 F HN 0.525 nan 8.300 nan 0.000 0.457 24 A N 1.816 124.786 122.820 0.251 0.000 2.520 24 A HA 0.859 5.179 4.320 0.001 0.000 0.298 24 A C -1.764 175.995 177.584 0.291 0.000 1.051 24 A CA -0.687 51.435 52.037 0.142 0.000 0.690 24 A CB 1.394 20.439 19.000 0.074 0.000 1.281 24 A HN 0.854 nan 8.150 nan 0.000 0.402 25 I N 1.146 121.895 120.570 0.298 0.000 2.686 25 I HA 0.427 4.598 4.170 0.001 0.000 0.295 25 I C -0.462 175.788 176.117 0.222 0.000 1.114 25 I CA -0.349 61.135 61.300 0.306 0.000 1.038 25 I CB 2.534 40.820 38.000 0.476 0.000 1.238 25 I HN 0.745 nan 8.210 nan 0.000 0.420 26 E N 2.834 123.112 120.200 0.130 0.000 2.299 26 E HA 0.791 5.142 4.350 0.001 0.000 0.265 26 E C -0.608 175.996 176.600 0.007 0.000 0.911 26 E CA -0.946 55.503 56.400 0.081 0.000 0.789 26 E CB 2.996 32.733 29.700 0.062 0.000 1.246 26 E HN 0.771 nan 8.360 nan 0.000 0.427 27 G N -0.175 108.618 108.800 -0.012 0.000 2.692 27 G HA2 0.570 4.530 3.960 0.001 0.000 0.291 27 G HA3 0.570 4.530 3.960 0.001 0.000 0.291 27 G C -1.256 173.613 174.900 -0.051 0.000 1.423 27 G CA -0.629 44.432 45.100 -0.065 0.000 0.843 27 G HN 0.403 nan 8.290 nan 0.000 0.486 28 V N -1.645 118.234 119.914 -0.057 0.000 2.808 28 V HA 1.053 5.173 4.120 0.001 0.000 0.308 28 V C 0.142 176.201 176.094 -0.058 0.000 1.099 28 V CA 0.167 62.435 62.300 -0.053 0.000 0.920 28 V CB 1.343 33.145 31.823 -0.035 0.000 1.014 28 V HN 1.923 nan 8.190 nan 0.000 0.425 29 G N 2.846 111.610 108.800 -0.061 0.000 2.634 29 G HA2 0.904 4.864 3.960 0.001 0.000 0.309 29 G HA3 0.904 4.864 3.960 0.001 0.000 0.309 29 G C -1.645 173.222 174.900 -0.055 0.000 1.299 29 G CA -0.146 44.910 45.100 -0.073 0.000 0.798 29 G HN 1.974 nan 8.290 nan 0.000 0.490 30 L N -3.281 117.890 121.223 -0.085 0.000 2.710 30 L HA 1.016 5.357 4.340 0.001 0.000 0.260 30 L C -0.144 176.671 176.870 -0.091 0.000 0.993 30 L CA -0.264 54.562 54.840 -0.024 0.000 0.877 30 L CB 1.397 43.457 42.059 0.002 0.000 1.461 30 L HN 1.754 nan 8.230 nan 0.000 0.413 31 G N 0.137 108.977 108.800 0.067 0.000 2.550 31 G HA2 0.601 4.561 3.960 0.001 0.000 0.293 31 G HA3 0.601 4.561 3.960 0.001 0.000 0.293 31 G C -1.950 173.185 174.900 0.391 0.000 1.402 31 G CA -0.998 44.155 45.100 0.089 0.000 0.784 31 G HN 0.591 nan 8.290 nan 0.000 0.482 32 K N 1.425 122.049 120.400 0.374 0.000 2.473 32 K HA 0.316 4.636 4.320 0.001 0.000 0.246 32 K C -2.059 174.750 176.600 0.349 0.000 1.011 32 K CA -1.657 54.831 56.287 0.335 0.000 0.984 32 K CB 2.917 35.562 32.500 0.240 0.000 1.250 32 K HN 0.056 nan 8.250 nan 0.000 0.454 33 P HA -0.180 nan 4.420 nan 0.000 0.216 33 P C 0.462 177.646 177.300 -0.193 0.000 1.154 33 P CA 1.390 64.374 63.100 -0.192 0.000 0.865 33 P CB 0.111 31.491 31.700 -0.533 0.000 0.789 34 F N -0.939 119.077 119.950 0.110 0.000 2.558 34 F HA -0.008 4.519 4.527 0.001 0.000 0.298 34 F C 2.097 177.977 175.800 0.133 0.000 1.119 34 F CA 0.776 58.843 58.000 0.111 0.000 1.451 34 F CB -0.452 38.599 39.000 0.085 0.000 1.091 34 F HN -0.102 nan 8.300 nan 0.000 0.563 35 E N -0.235 120.142 120.200 0.294 0.000 2.452 35 E HA 0.140 4.491 4.350 0.001 0.000 0.197 35 E C 1.860 178.621 176.600 0.268 0.000 1.022 35 E CA 0.731 57.282 56.400 0.252 0.000 0.890 35 E CB -0.049 29.781 29.700 0.216 0.000 0.918 35 E HN 0.296 nan 8.360 nan 0.000 0.496 36 G N 2.152 111.104 108.800 0.253 0.000 2.176 36 G HA2 -0.303 3.658 3.960 0.001 0.000 0.252 36 G HA3 -0.303 3.658 3.960 0.001 0.000 0.252 36 G C 0.044 175.144 174.900 0.333 0.000 1.024 36 G CA 0.711 45.960 45.100 0.250 0.000 0.755 36 G HN 0.186 nan 8.290 nan 0.000 0.507 37 K N -0.313 120.273 120.400 0.311 0.000 2.328 37 K HA 0.709 5.029 4.320 0.001 0.000 0.246 37 K C 0.085 176.726 176.600 0.068 0.000 0.955 37 K CA -0.734 55.682 56.287 0.215 0.000 0.817 37 K CB 1.835 34.424 32.500 0.148 0.000 1.208 37 K HN 0.569 nan 8.250 nan 0.000 0.432 38 Q N -0.750 119.002 119.800 -0.081 0.000 2.578 38 Q HA 0.565 4.905 4.340 0.001 0.000 0.284 38 Q C -1.582 174.238 176.000 -0.299 0.000 0.960 38 Q CA -1.090 54.525 55.803 -0.314 0.000 0.809 38 Q CB 1.909 30.215 28.738 -0.721 0.000 1.462 38 Q HN 0.623 nan 8.270 nan 0.000 0.392 39 S N 0.910 116.390 115.700 -0.366 0.000 2.556 39 S HA 0.898 5.369 4.470 0.001 0.000 0.271 39 S C -0.659 173.802 174.600 -0.232 0.000 1.135 39 S CA -0.773 57.149 58.200 -0.463 0.000 0.858 39 S CB 1.683 64.292 63.200 -0.985 0.000 1.114 39 S HN 0.977 nan 8.310 nan 0.000 0.468 40 M N 0.171 119.704 119.600 -0.111 0.000 2.603 40 M HA 0.662 5.142 4.480 0.001 0.000 0.275 40 M C -2.403 173.883 176.300 -0.025 0.000 1.226 40 M CA -0.675 54.587 55.300 -0.064 0.000 0.870 40 M CB 1.989 34.559 32.600 -0.051 0.000 1.716 40 M HN 0.404 nan 8.290 nan 0.000 0.482 41 D N 2.666 123.042 120.400 -0.041 0.000 2.344 41 D HA 0.688 5.328 4.640 0.001 0.000 0.239 41 D C -1.279 174.981 176.300 -0.066 0.000 1.064 41 D CA -0.131 53.847 54.000 -0.036 0.000 0.829 41 D CB 2.353 43.137 40.800 -0.026 0.000 1.129 41 D HN 0.546 nan 8.370 nan 0.000 0.506 42 L N 1.902 123.079 121.223 -0.077 0.000 2.334 42 L HA 0.494 4.834 4.340 0.001 0.000 0.276 42 L C 0.239 177.098 176.870 -0.019 0.000 1.014 42 L CA -0.685 54.094 54.840 -0.101 0.000 0.815 42 L CB 1.707 43.652 42.059 -0.190 0.000 1.268 42 L HN -0.030 nan 8.230 nan 0.000 0.428 43 K N 2.036 122.446 120.400 0.017 0.000 2.471 43 K HA 0.464 4.784 4.320 0.001 0.000 0.252 43 K C -1.248 175.418 176.600 0.110 0.000 0.938 43 K CA -0.785 55.533 56.287 0.052 0.000 0.796 43 K CB 2.677 35.196 32.500 0.031 0.000 1.161 43 K HN 0.208 nan 8.250 nan 0.000 0.425 44 V N 4.629 124.625 119.914 0.137 0.000 2.479 44 V HA 0.002 4.123 4.120 0.001 0.000 0.281 44 V C 1.007 177.179 176.094 0.130 0.000 1.031 44 V CA 0.269 62.673 62.300 0.174 0.000 1.038 44 V CB 0.688 32.605 31.823 0.157 0.000 0.981 44 V HN 0.697 nan 8.190 nan 0.000 0.478 45 K N 3.023 123.510 120.400 0.145 0.000 2.276 45 K HA 0.288 4.609 4.320 0.001 0.000 0.198 45 K C 0.404 177.069 176.600 0.108 0.000 1.052 45 K CA 0.551 56.903 56.287 0.108 0.000 0.984 45 K CB 0.683 33.242 32.500 0.098 0.000 0.836 45 K HN 0.743 nan 8.250 nan 0.000 0.490 46 E N -1.428 118.861 120.200 0.147 0.000 2.383 46 E HA 0.436 4.786 4.350 0.001 0.000 0.275 46 E C -0.271 176.452 176.600 0.204 0.000 0.918 46 E CA -0.251 56.235 56.400 0.143 0.000 0.764 46 E CB 2.117 31.890 29.700 0.121 0.000 1.252 46 E HN 0.146 nan 8.360 nan 0.000 0.449 47 G N 0.998 109.901 108.800 0.172 0.000 2.159 47 G HA2 -0.241 3.720 3.960 0.001 0.000 0.256 47 G HA3 -0.241 3.720 3.960 0.001 0.000 0.256 47 G C 0.449 175.416 174.900 0.112 0.000 0.977 47 G CA -0.083 45.135 45.100 0.196 0.000 0.652 47 G HN 0.735 nan 8.290 nan 0.000 0.531 48 G N 0.413 109.260 108.800 0.078 0.000 2.476 48 G HA2 0.656 4.616 3.960 0.001 0.000 0.269 48 G HA3 0.656 4.616 3.960 0.001 0.000 0.269 48 G C -1.137 173.764 174.900 0.002 0.000 1.195 48 G CA -0.292 44.822 45.100 0.023 0.000 0.843 48 G HN 0.378 nan 8.290 nan 0.000 0.545 49 P HA 0.230 nan 4.420 nan 0.000 0.281 49 P C 0.013 177.232 177.300 -0.134 0.000 1.252 49 P CA -0.429 62.637 63.100 -0.056 0.000 0.778 49 P CB 1.223 32.897 31.700 -0.045 0.000 0.895 50 L N 5.657 126.740 121.223 -0.233 0.000 2.601 50 L HA 0.004 4.345 4.340 0.001 0.000 0.277 50 L C -0.839 175.716 176.870 -0.525 0.000 1.219 50 L CA -0.934 53.583 54.840 -0.539 0.000 0.915 50 L CB -0.110 41.390 42.059 -0.932 0.000 1.160 50 L HN 0.335 nan 8.230 nan 0.000 0.494 51 P HA 0.024 nan 4.420 nan 0.000 0.255 51 P C -0.549 176.654 177.300 -0.161 0.000 1.301 51 P CA 0.307 63.281 63.100 -0.210 0.000 0.817 51 P CB -0.076 31.577 31.700 -0.079 0.000 1.259 52 F N -2.091 117.726 119.950 -0.221 0.000 2.629 52 F HA 0.798 5.325 4.527 0.001 0.000 0.316 52 F C -0.459 175.139 175.800 -0.337 0.000 1.081 52 F CA -2.475 55.352 58.000 -0.288 0.000 0.954 52 F CB 0.389 39.193 39.000 -0.326 0.000 1.337 52 F HN -0.216 nan 8.300 nan 0.000 0.474 53 A N 1.542 124.289 122.820 -0.123 0.000 2.537 53 A HA 0.064 4.384 4.320 0.001 0.000 0.260 53 A C 0.491 178.001 177.584 -0.124 0.000 1.082 53 A CA -0.090 51.814 52.037 -0.221 0.000 0.765 53 A CB -0.968 17.903 19.000 -0.216 0.000 1.019 53 A HN 0.981 nan 8.150 nan 0.000 0.507 54 Y N 1.948 121.966 120.300 -0.469 0.000 2.256 54 Y HA -0.256 4.294 4.550 0.001 0.000 0.288 54 Y C 1.682 177.563 175.900 -0.031 0.000 1.155 54 Y CA 2.507 60.426 58.100 -0.301 0.000 1.203 54 Y CB 0.149 38.306 38.460 -0.505 0.000 0.980 54 Y HN 0.798 nan 8.280 nan 0.000 0.530 55 D N 0.386 120.847 120.400 0.102 0.000 2.228 55 D HA -0.228 4.413 4.640 0.001 0.000 0.203 55 D C 2.103 178.658 176.300 0.425 0.000 0.988 55 D CA 1.807 55.938 54.000 0.218 0.000 0.864 55 D CB -0.530 40.209 40.800 -0.100 0.000 0.928 55 D HN 0.689 nan 8.370 nan 0.000 0.469 56 I N -2.191 118.536 120.570 0.261 0.000 2.916 56 I HA -0.128 4.042 4.170 0.001 0.000 0.267 56 I C 1.768 178.070 176.117 0.308 0.000 1.263 56 I CA 0.866 62.438 61.300 0.453 0.000 1.471 56 I CB -0.240 37.903 38.000 0.240 0.000 1.089 56 I HN -0.085 nan 8.210 nan 0.000 0.468 57 L N 1.072 122.284 121.223 -0.019 0.000 2.408 57 L HA 0.012 4.352 4.340 0.001 0.000 0.215 57 L C 2.841 179.635 176.870 -0.128 0.000 1.081 57 L CA 1.050 55.668 54.840 -0.370 0.000 0.840 57 L CB -0.823 40.830 42.059 -0.676 0.000 1.002 57 L HN 0.355 nan 8.230 nan 0.000 0.468 58 T N -2.634 112.080 114.554 0.266 0.000 2.699 58 T HA -0.258 4.093 4.350 0.001 0.000 0.268 58 T C 1.820 176.706 174.700 0.311 0.000 1.036 58 T CA 2.040 64.414 62.100 0.457 0.000 1.147 58 T CB -1.036 68.166 68.868 0.558 0.000 0.862 58 T HN 0.451 nan 8.240 nan 0.000 0.446 59 T N -0.806 113.861 114.554 0.188 0.000 3.118 59 T HA 0.163 4.513 4.350 0.001 0.000 0.260 59 T C 1.780 176.525 174.700 0.073 0.000 1.139 59 T CA 0.444 62.582 62.100 0.064 0.000 1.085 59 T CB -0.489 68.362 68.868 -0.028 0.000 0.934 59 T HN 0.308 nan 8.240 nan 0.000 0.518 60 V N -0.081 119.892 119.914 0.098 0.000 2.725 60 V HA 0.248 4.369 4.120 0.001 0.000 0.247 60 V C 1.123 177.346 176.094 0.215 0.000 1.058 60 V CA 0.324 62.751 62.300 0.211 0.000 1.080 60 V CB -0.612 31.284 31.823 0.121 0.000 0.713 60 V HN 0.350 nan 8.190 nan 0.000 0.465 66 R N 2.126 122.488 120.500 -0.230 0.000 2.346 66 R HA 0.098 4.438 4.340 0.001 0.000 0.199 66 R C 1.424 177.419 176.300 -0.508 0.000 1.015 66 R CA 0.440 56.143 56.100 -0.662 0.000 1.058 66 R CB -0.386 28.816 30.300 -1.830 0.000 0.921 66 R HN 0.513 nan 8.270 nan 0.000 0.475 67 V N -0.288 119.473 119.914 -0.254 0.000 2.667 67 V HA -0.012 4.108 4.120 0.001 0.000 0.252 67 V C 0.166 176.032 176.094 -0.379 0.000 1.065 67 V CA 1.068 63.202 62.300 -0.276 0.000 1.083 67 V CB -0.209 31.340 31.823 -0.456 0.000 0.692 67 V HN 0.189 nan 8.190 nan 0.000 0.468 68 F N 1.535 121.427 119.950 -0.096 0.000 2.640 68 F HA 0.628 5.156 4.527 0.001 0.000 0.354 68 F C 0.335 176.132 175.800 -0.006 0.000 1.213 68 F CA 0.407 58.388 58.000 -0.030 0.000 1.314 68 F CB -0.036 38.975 39.000 0.018 0.000 1.679 68 F HN 0.148 nan 8.300 nan 0.000 0.622 69 A N 1.825 124.712 122.820 0.113 0.000 2.465 69 A HA 0.405 4.726 4.320 0.001 0.000 0.292 69 A C -0.758 176.908 177.584 0.138 0.000 1.041 69 A CA -1.014 51.073 52.037 0.084 0.000 0.718 69 A CB 1.033 20.065 19.000 0.054 0.000 1.266 69 A HN 0.328 nan 8.150 nan 0.000 0.403 70 K N 2.460 122.903 120.400 0.072 0.000 2.336 70 K HA 0.285 4.606 4.320 0.001 0.000 0.290 70 K C -1.487 175.153 176.600 0.066 0.000 1.067 70 K CA 0.289 56.645 56.287 0.116 0.000 0.962 70 K CB -0.021 32.548 32.500 0.115 0.000 1.008 70 K HN 0.608 nan 8.250 nan 0.000 0.467 71 Y N 5.300 125.630 120.300 0.050 0.000 2.328 71 Y HA 0.261 4.811 4.550 0.001 0.000 0.337 71 Y C -1.730 174.207 175.900 0.062 0.000 1.008 71 Y CA -2.178 55.945 58.100 0.038 0.000 1.129 71 Y CB 1.039 39.506 38.460 0.011 0.000 1.185 71 Y HN 0.638 nan 8.280 nan 0.000 0.476 72 P HA 0.074 nan 4.420 nan 0.000 0.272 72 P C 0.373 177.753 177.300 0.132 0.000 1.240 72 P CA -0.240 62.933 63.100 0.122 0.000 0.791 72 P CB 0.993 32.742 31.700 0.081 0.000 0.978 73 E N 1.122 121.383 120.200 0.102 0.000 2.204 73 E HA -0.148 4.203 4.350 0.001 0.000 0.195 73 E C 1.171 177.810 176.600 0.065 0.000 0.990 73 E CA 1.019 57.468 56.400 0.083 0.000 0.821 73 E CB -0.531 29.207 29.700 0.063 0.000 0.750 73 E HN 0.537 nan 8.360 nan 0.000 0.477 74 N N 0.723 119.461 118.700 0.063 0.000 2.521 74 N HA -0.057 4.684 4.740 0.001 0.000 0.188 74 N C 0.353 175.888 175.510 0.042 0.000 1.146 74 N CA 0.257 53.337 53.050 0.049 0.000 0.893 74 N CB 0.014 38.532 38.487 0.051 0.000 0.975 74 N HN 0.119 nan 8.380 nan 0.000 0.451 75 I N 0.731 121.333 120.570 0.054 0.000 2.466 75 I HA 0.223 4.393 4.170 0.001 0.000 0.289 75 I C -0.411 175.720 176.117 0.023 0.000 1.026 75 I CA -1.306 60.006 61.300 0.021 0.000 1.078 75 I CB 2.601 40.602 38.000 0.001 0.000 1.249 75 I HN -0.296 nan 8.210 nan 0.000 0.429 76 V N 4.682 124.558 119.914 -0.063 0.000 2.540 76 V HA -0.069 4.051 4.120 0.001 0.000 0.297 76 V C 0.362 176.306 176.094 -0.250 0.000 1.024 76 V CA 0.450 62.684 62.300 -0.110 0.000 1.105 76 V CB 0.492 32.259 31.823 -0.092 0.000 0.938 76 V HN 0.667 nan 8.190 nan 0.000 0.482 77 D N 3.784 123.978 120.400 -0.345 0.000 2.479 77 D HA 0.089 4.730 4.640 0.001 0.000 0.218 77 D C 0.576 176.578 176.300 -0.497 0.000 1.131 77 D CA -0.369 53.213 54.000 -0.696 0.000 0.916 77 D CB 0.503 40.965 40.800 -0.564 0.000 1.022 77 D HN 0.592 nan 8.370 nan 0.000 0.515 78 Y N 3.615 123.476 120.300 -0.731 0.000 2.207 78 Y HA -0.248 4.303 4.550 0.001 0.000 0.287 78 Y C 1.102 176.489 175.900 -0.854 0.000 1.156 78 Y CA 1.763 59.391 58.100 -0.788 0.000 1.182 78 Y CB -0.057 37.788 38.460 -1.025 0.000 0.979 78 Y HN 0.316 nan 8.280 nan 0.000 0.521 79 F N -0.021 119.703 119.950 -0.377 0.000 2.149 79 F HA -0.047 4.480 4.527 0.001 0.000 0.294 79 F C 2.259 177.962 175.800 -0.161 0.000 1.095 79 F CA 1.367 59.110 58.000 -0.429 0.000 1.276 79 F CB -0.727 38.025 39.000 -0.413 0.000 1.023 79 F HN -0.207 nan 8.300 nan 0.000 0.480 80 K N 0.156 120.546 120.400 -0.017 0.000 2.148 80 K HA -0.173 4.147 4.320 0.001 0.000 0.204 80 K C 2.024 178.664 176.600 0.068 0.000 1.050 80 K CA 1.128 57.445 56.287 0.050 0.000 0.942 80 K CB -0.338 32.104 32.500 -0.097 0.000 0.724 80 K HN 0.384 nan 8.250 nan 0.000 0.446 81 Q N 0.372 120.112 119.800 -0.100 0.000 2.170 81 Q HA -0.140 4.201 4.340 0.001 0.000 0.203 81 Q C 2.158 178.070 176.000 -0.147 0.000 0.976 81 Q CA 1.786 57.508 55.803 -0.134 0.000 0.858 81 Q CB -0.048 28.546 28.738 -0.241 0.000 0.907 81 Q HN 0.351 nan 8.270 nan 0.000 0.433 82 S N -0.565 114.991 115.700 -0.240 0.000 2.474 82 S HA -0.052 4.419 4.470 0.001 0.000 0.235 82 S C 0.471 174.881 174.600 -0.317 0.000 0.997 82 S CA 0.106 58.098 58.200 -0.347 0.000 0.949 82 S CB -0.141 62.760 63.200 -0.498 0.000 0.766 82 S HN 0.089 nan 8.310 nan 0.000 0.517 83 F N 2.432 122.399 119.950 0.028 0.000 2.380 83 F HA 0.430 4.958 4.527 0.001 0.000 0.321 83 F C -0.914 174.905 175.800 0.031 0.000 1.103 83 F CA -2.277 55.767 58.000 0.073 0.000 1.067 83 F CB 0.495 39.576 39.000 0.134 0.000 1.265 83 F HN -0.127 nan 8.300 nan 0.000 0.517 84 P HA -0.128 nan 4.420 nan 0.000 0.222 84 P C 0.701 178.105 177.300 0.173 0.000 1.147 84 P CA 1.258 64.518 63.100 0.266 0.000 0.790 84 P CB 0.271 32.059 31.700 0.146 0.000 0.780 85 E N 0.478 120.692 120.200 0.024 0.000 2.070 85 E HA 0.040 4.391 4.350 0.001 0.000 0.197 85 E C 1.514 178.035 176.600 -0.132 0.000 1.004 85 E CA 1.619 57.993 56.400 -0.044 0.000 0.805 85 E CB -1.019 28.634 29.700 -0.077 0.000 0.744 85 E HN 0.419 nan 8.360 nan 0.000 0.451 86 G N -1.062 107.469 108.800 -0.449 0.000 2.582 86 G HA2 -0.010 3.951 3.960 0.001 0.000 0.222 86 G HA3 -0.010 3.951 3.960 0.001 0.000 0.222 86 G C -0.914 173.791 174.900 -0.325 0.000 1.311 86 G CA -0.383 44.246 45.100 -0.785 0.000 0.915 86 G HN 0.444 nan 8.290 nan 0.000 0.528 87 Y N -2.067 118.054 120.300 -0.299 0.000 2.725 87 Y HA 0.853 5.403 4.550 0.001 0.000 0.333 87 Y C -0.112 175.822 175.900 0.057 0.000 1.242 87 Y CA -0.481 57.574 58.100 -0.076 0.000 1.059 87 Y CB 0.885 39.350 38.460 0.007 0.000 1.306 87 Y HN 1.938 nan 8.280 nan 0.000 0.454 88 S N 1.062 116.805 115.700 0.072 0.000 2.632 88 S HA 0.857 5.327 4.470 0.001 0.000 0.289 88 S C -1.498 173.242 174.600 0.233 0.000 1.115 88 S CA -0.606 57.548 58.200 -0.077 0.000 0.889 88 S CB 2.172 65.323 63.200 -0.081 0.000 1.116 88 S HN 1.459 nan 8.310 nan 0.000 0.486 89 W N 0.047 121.357 121.300 0.015 0.000 3.083 89 W HA 0.778 5.439 4.660 0.001 0.000 0.333 89 W C -1.573 174.881 176.519 -0.108 0.000 1.217 89 W CA -0.795 56.549 57.345 -0.002 0.000 1.170 89 W CB 0.849 30.335 29.460 0.044 0.000 1.437 89 W HN 0.732 nan 8.180 nan 0.000 0.557 90 E N 1.700 122.073 120.200 0.289 0.000 2.288 90 E HA 0.633 4.983 4.350 0.001 0.000 0.268 90 E C -1.172 175.529 176.600 0.169 0.000 0.885 90 E CA -1.080 55.406 56.400 0.143 0.000 0.767 90 E CB 3.514 33.216 29.700 0.003 0.000 1.220 90 E HN 0.390 nan 8.360 nan 0.000 0.427 91 R N 1.105 121.671 120.500 0.110 0.000 2.604 91 R HA 0.442 4.782 4.340 0.001 0.000 0.270 91 R C -1.793 174.424 176.300 -0.138 0.000 1.052 91 R CA -0.450 55.616 56.100 -0.056 0.000 0.902 91 R CB 2.118 32.345 30.300 -0.122 0.000 1.233 91 R HN 0.498 nan 8.270 nan 0.000 0.455 92 S N 3.794 119.383 115.700 -0.185 0.000 2.502 92 S HA 0.591 5.061 4.470 0.001 0.000 0.304 92 S C -0.877 173.579 174.600 -0.240 0.000 1.097 92 S CA -0.695 57.393 58.200 -0.187 0.000 1.045 92 S CB 0.954 64.077 63.200 -0.127 0.000 1.019 92 S HN 0.543 nan 8.310 nan 0.000 0.481 93 M N 4.843 124.288 119.600 -0.258 0.000 2.078 93 M HA 0.348 4.829 4.480 0.001 0.000 0.320 93 M C -0.268 175.944 176.300 -0.146 0.000 0.969 93 M CA -0.202 54.929 55.300 -0.281 0.000 0.929 93 M CB 1.397 33.742 32.600 -0.425 0.000 1.504 93 M HN 0.640 nan 8.290 nan 0.000 0.419 94 N N 3.116 121.736 118.700 -0.133 0.000 2.501 94 N HA 0.297 5.038 4.740 0.001 0.000 0.245 94 N C -1.602 173.842 175.510 -0.110 0.000 0.974 94 N CA -0.418 52.590 53.050 -0.071 0.000 0.941 94 N CB 0.852 39.311 38.487 -0.047 0.000 1.122 94 N HN 0.473 nan 8.380 nan 0.000 0.507 95 Y N 1.421 121.725 120.300 0.007 0.000 2.336 95 Y HA 0.029 4.579 4.550 0.001 0.000 0.331 95 Y C 1.839 177.726 175.900 -0.021 0.000 1.211 95 Y CA -0.309 57.768 58.100 -0.038 0.000 1.346 95 Y CB 0.904 39.403 38.460 0.065 0.000 1.271 95 Y HN 0.593 nan 8.280 nan 0.000 0.538 96 E N -0.053 120.194 120.200 0.078 0.000 2.331 96 E HA -0.221 4.130 4.350 0.001 0.000 0.199 96 E C 0.317 177.028 176.600 0.184 0.000 1.008 96 E CA 1.513 57.981 56.400 0.114 0.000 0.843 96 E CB -0.170 29.591 29.700 0.102 0.000 0.761 96 E HN 0.763 nan 8.360 nan 0.000 0.507 97 D N -0.551 120.029 120.400 0.300 0.000 2.342 97 D HA 0.118 4.758 4.640 0.001 0.000 0.221 97 D C 1.280 177.674 176.300 0.156 0.000 1.101 97 D CA 0.379 54.527 54.000 0.247 0.000 0.837 97 D CB 0.581 41.571 40.800 0.317 0.000 0.938 97 D HN 0.336 nan 8.370 nan 0.000 0.508 98 G N -0.504 108.367 108.800 0.118 0.000 2.232 98 G HA2 -0.168 3.793 3.960 0.001 0.000 0.226 98 G HA3 -0.168 3.793 3.960 0.001 0.000 0.226 98 G C 0.720 175.570 174.900 -0.084 0.000 0.996 98 G CA -0.129 44.985 45.100 0.024 0.000 0.626 98 G HN 0.753 nan 8.290 nan 0.000 0.509 99 G N 0.593 109.306 108.800 -0.146 0.000 2.340 99 G HA2 0.484 4.445 3.960 0.001 0.000 0.245 99 G HA3 0.484 4.445 3.960 0.001 0.000 0.245 99 G C -0.112 174.530 174.900 -0.430 0.000 1.294 99 G CA 0.242 44.874 45.100 -0.780 0.000 0.896 99 G HN 0.567 nan 8.290 nan 0.000 0.522 100 I N 1.208 121.486 120.570 -0.486 0.000 2.499 100 I HA 0.288 4.459 4.170 0.001 0.000 0.288 100 I C -0.545 175.457 176.117 -0.192 0.000 1.048 100 I CA -0.795 60.392 61.300 -0.188 0.000 1.062 100 I CB 1.395 39.303 38.000 -0.153 0.000 1.238 100 I HN 0.290 nan 8.210 nan 0.000 0.426 101 C N 5.106 124.355 119.300 -0.085 0.000 2.369 101 C HA 0.447 4.907 4.460 0.001 0.000 0.322 101 C C 0.391 175.178 174.990 -0.339 0.000 1.258 101 C CA -0.783 58.087 59.018 -0.246 0.000 1.487 101 C CB 0.587 28.232 27.740 -0.159 0.000 2.165 101 C HN 0.718 nan 8.230 nan 0.000 0.483 102 N N 1.311 119.772 118.700 -0.398 0.000 2.400 102 N HA 0.727 5.468 4.740 0.001 0.000 0.288 102 N C -0.616 174.672 175.510 -0.369 0.000 1.024 102 N CA -0.149 52.719 53.050 -0.303 0.000 0.894 102 N CB 1.533 39.892 38.487 -0.213 0.000 1.173 102 N HN 0.857 nan 8.380 nan 0.000 0.487 103 A N 1.054 123.741 122.820 -0.221 0.000 2.539 103 A HA 0.784 5.105 4.320 0.001 0.000 0.296 103 A C -0.659 176.835 177.584 -0.150 0.000 1.073 103 A CA -0.647 51.302 52.037 -0.148 0.000 0.700 103 A CB 1.583 20.596 19.000 0.023 0.000 1.296 103 A HN 0.551 nan 8.150 nan 0.000 0.405 104 T N -0.789 113.558 114.554 -0.346 0.000 2.900 104 T HA 0.720 5.071 4.350 0.001 0.000 0.303 104 T C -1.257 172.929 174.700 -0.857 0.000 1.142 104 T CA -0.774 60.984 62.100 -0.569 0.000 1.007 104 T CB 1.843 70.518 68.868 -0.321 0.000 1.156 104 T HN 0.799 nan 8.240 nan 0.000 0.490 105 N N 1.003 118.976 118.700 -1.212 0.000 2.454 105 N HA 0.363 5.104 4.740 0.001 0.000 0.291 105 N C -2.313 172.774 175.510 -0.705 0.000 1.079 105 N CA -0.411 52.030 53.050 -1.016 0.000 0.893 105 N CB 2.268 39.880 38.487 -1.457 0.000 1.512 105 N HN 0.834 nan 8.380 nan 0.000 0.497 106 D N 3.419 123.600 120.400 -0.366 0.000 2.373 106 D HA 0.389 5.030 4.640 0.001 0.000 0.227 106 D C -0.403 175.821 176.300 -0.127 0.000 1.091 106 D CA -0.221 53.641 54.000 -0.229 0.000 0.840 106 D CB 0.479 41.203 40.800 -0.128 0.000 1.060 106 D HN 0.475 nan 8.370 nan 0.000 0.502 107 I N 3.538 124.008 120.570 -0.166 0.000 2.336 107 I HA 0.315 4.486 4.170 0.001 0.000 0.292 107 I C 0.672 176.897 176.117 0.180 0.000 0.991 107 I CA -0.480 60.855 61.300 0.059 0.000 1.227 107 I CB 1.593 39.566 38.000 -0.045 0.000 1.366 107 I HN 0.359 nan 8.210 nan 0.000 0.466 108 T N 3.688 118.428 114.554 0.309 0.000 2.888 108 T HA 0.753 5.104 4.350 0.001 0.000 0.288 108 T C -0.875 174.073 174.700 0.414 0.000 1.063 108 T CA -0.873 61.407 62.100 0.300 0.000 1.010 108 T CB 2.224 71.189 68.868 0.161 0.000 1.214 108 T HN 0.307 nan 8.240 nan 0.000 0.533 109 L N 1.231 122.647 121.223 0.323 0.000 2.381 109 L HA 0.723 5.063 4.340 0.001 0.000 0.274 109 L C -1.710 175.199 176.870 0.066 0.000 0.988 109 L CA -0.334 54.610 54.840 0.174 0.000 0.824 109 L CB 1.887 44.065 42.059 0.198 0.000 1.263 109 L HN 0.860 nan 8.230 nan 0.000 0.410 110 D N 4.110 124.506 120.400 -0.006 0.000 2.446 110 D HA 0.595 5.236 4.640 0.001 0.000 0.251 110 D C 0.672 176.943 176.300 -0.049 0.000 1.137 110 D CA 0.886 54.880 54.000 -0.009 0.000 0.890 110 D CB 1.103 41.904 40.800 0.002 0.000 1.071 110 D HN 0.922 nan 8.370 nan 0.000 0.528 111 G N 4.683 113.456 108.800 -0.045 0.000 2.595 111 G HA2 -0.301 3.660 3.960 0.001 0.000 0.297 111 G HA3 -0.301 3.660 3.960 0.001 0.000 0.297 111 G C 0.471 175.304 174.900 -0.111 0.000 1.181 111 G CA 0.577 45.643 45.100 -0.057 0.000 0.963 111 G HN 0.631 nan 8.290 nan 0.000 0.541 112 D N 0.136 120.462 120.400 -0.123 0.000 2.538 112 D HA 0.337 4.977 4.640 0.001 0.000 0.231 112 D C 0.258 176.418 176.300 -0.235 0.000 1.229 112 D CA 0.528 54.421 54.000 -0.179 0.000 0.828 112 D CB -0.228 40.517 40.800 -0.092 0.000 1.035 112 D HN 0.690 nan 8.370 nan 0.000 0.495 113 C N 1.358 120.523 119.300 -0.225 0.000 2.340 113 C HA 0.544 5.005 4.460 0.001 0.000 0.323 113 C C -0.634 174.237 174.990 -0.198 0.000 1.260 113 C CA -0.650 58.264 59.018 -0.173 0.000 1.464 113 C CB -0.687 27.010 27.740 -0.071 0.000 2.156 113 C HN 0.224 nan 8.230 nan 0.000 0.476 114 Y N 5.076 125.380 120.300 0.007 0.000 2.309 114 Y HA 0.540 5.091 4.550 0.001 0.000 0.327 114 Y C 0.746 176.621 175.900 -0.042 0.000 1.172 114 Y CA -0.069 58.065 58.100 0.057 0.000 1.280 114 Y CB 0.621 39.197 38.460 0.194 0.000 1.234 114 Y HN 0.471 nan 8.280 nan 0.000 0.512 115 I N 4.029 124.738 120.570 0.231 0.000 2.418 115 I HA 0.221 4.392 4.170 0.001 0.000 0.287 115 I C -1.308 174.993 176.117 0.307 0.000 1.008 115 I CA -0.987 60.385 61.300 0.120 0.000 1.104 115 I CB 0.960 39.025 38.000 0.107 0.000 1.264 115 I HN 0.419 nan 8.210 nan 0.000 0.438 116 Y N 4.008 124.389 120.300 0.134 0.000 2.341 116 Y HA 0.410 4.961 4.550 0.001 0.000 0.337 116 Y C 0.258 176.183 175.900 0.043 0.000 1.014 116 Y CA -1.691 56.460 58.100 0.085 0.000 1.111 116 Y CB 1.071 39.607 38.460 0.127 0.000 1.194 116 Y HN 0.487 nan 8.280 nan 0.000 0.462 117 E N 4.272 124.555 120.200 0.139 0.000 2.149 117 E HA 0.497 4.847 4.350 0.001 0.000 0.255 117 E C -1.409 175.173 176.600 -0.030 0.000 0.888 117 E CA -0.219 56.210 56.400 0.049 0.000 0.742 117 E CB 0.499 30.202 29.700 0.004 0.000 1.164 117 E HN 0.665 nan 8.360 nan 0.000 0.422 118 I N 3.297 123.871 120.570 0.007 0.000 2.493 118 I HA 0.454 4.625 4.170 0.001 0.000 0.298 118 I C -0.155 175.929 176.117 -0.055 0.000 0.998 118 I CA -0.963 60.299 61.300 -0.064 0.000 1.137 118 I CB 1.759 39.770 38.000 0.020 0.000 1.310 118 I HN 0.329 nan 8.210 nan 0.000 0.445 119 R N 5.270 125.711 120.500 -0.099 0.000 2.599 119 R HA 0.606 4.946 4.340 0.001 0.000 0.295 119 R C -2.040 174.258 176.300 -0.003 0.000 0.963 119 R CA -0.555 55.504 56.100 -0.068 0.000 0.883 119 R CB 1.292 31.529 30.300 -0.104 0.000 1.171 119 R HN 0.500 nan 8.270 nan 0.000 0.450 120 F N 3.267 123.133 119.950 -0.140 0.000 2.557 120 F HA 0.498 5.026 4.527 0.001 0.000 0.316 120 F C -1.483 174.281 175.800 -0.060 0.000 1.141 120 F CA -0.494 57.458 58.000 -0.081 0.000 0.922 120 F CB 2.034 41.024 39.000 -0.016 0.000 1.194 120 F HN 0.518 nan 8.300 nan 0.000 0.443 121 D N 4.714 124.865 120.400 -0.416 0.000 2.602 121 D HA 0.334 4.975 4.640 0.001 0.000 0.245 121 D C -0.651 175.472 176.300 -0.296 0.000 1.325 121 D CA -0.374 53.504 54.000 -0.203 0.000 0.952 121 D CB 2.083 42.797 40.800 -0.142 0.000 1.317 121 D HN 0.768 nan 8.370 nan 0.000 0.577 122 G N 0.540 109.293 108.800 -0.078 0.000 2.416 122 G HA2 0.646 4.606 3.960 0.001 0.000 0.329 122 G HA3 0.646 4.606 3.960 0.001 0.000 0.329 122 G C -0.110 174.785 174.900 -0.007 0.000 1.173 122 G CA -0.572 44.520 45.100 -0.013 0.000 0.929 122 G HN 0.318 nan 8.290 nan 0.000 0.475 123 V N -0.563 119.256 119.914 -0.159 0.000 3.130 123 V HA 0.672 4.792 4.120 0.001 0.000 0.310 123 V C 0.230 176.166 176.094 -0.263 0.000 1.158 123 V CA -1.222 60.997 62.300 -0.135 0.000 1.029 123 V CB 1.855 33.614 31.823 -0.106 0.000 1.057 123 V HN 0.743 nan 8.190 nan 0.000 0.436 124 N N -0.546 118.076 118.700 -0.131 0.000 2.741 124 N HA -0.187 4.553 4.740 0.001 0.000 0.250 124 N C -0.733 174.703 175.510 -0.122 0.000 1.115 124 N CA 1.049 54.031 53.050 -0.114 0.000 0.724 124 N CB -1.382 37.030 38.487 -0.124 0.000 1.090 124 N HN 0.735 nan 8.380 nan 0.000 0.558 125 F N 1.306 121.261 119.950 0.008 0.000 2.472 125 F HA 0.277 4.805 4.527 0.001 0.000 0.364 125 F C -1.393 174.411 175.800 0.007 0.000 1.090 125 F CA -1.902 56.097 58.000 -0.001 0.000 1.188 125 F CB 0.385 39.364 39.000 -0.034 0.000 1.105 125 F HN -0.136 nan 8.300 nan 0.000 0.536 126 P HA 0.060 nan 4.420 nan 0.000 0.268 126 P C 0.127 177.478 177.300 0.085 0.000 1.204 126 P CA 0.131 63.296 63.100 0.109 0.000 0.768 126 P CB 0.929 32.680 31.700 0.084 0.000 0.842 127 A N 3.835 126.693 122.820 0.063 0.000 1.978 127 A HA -0.210 4.110 4.320 0.001 0.000 0.220 127 A C 1.429 179.020 177.584 0.011 0.000 1.170 127 A CA 1.915 53.977 52.037 0.042 0.000 0.636 127 A CB -1.048 17.975 19.000 0.038 0.000 0.810 127 A HN 0.706 nan 8.150 nan 0.000 0.448 128 N N -0.122 118.582 118.700 0.007 0.000 2.276 128 N HA 0.228 4.969 4.740 0.001 0.000 0.212 128 N C 0.561 176.047 175.510 -0.040 0.000 1.127 128 N CA 0.492 53.532 53.050 -0.015 0.000 0.834 128 N CB -0.586 37.897 38.487 -0.006 0.000 1.014 128 N HN 0.257 nan 8.380 nan 0.000 0.491 129 G N 0.936 109.710 108.800 -0.043 0.000 2.562 129 G HA2 0.303 4.264 3.960 0.001 0.000 0.275 129 G HA3 0.303 4.264 3.960 0.001 0.000 0.275 129 G C -1.441 173.337 174.900 -0.203 0.000 1.196 129 G CA -1.290 43.746 45.100 -0.107 0.000 0.908 129 G HN -0.003 nan 8.290 nan 0.000 0.524 130 P HA -0.065 nan 4.420 nan 0.000 0.223 130 P C 1.724 178.816 177.300 -0.347 0.000 1.151 130 P CA 0.458 63.330 63.100 -0.380 0.000 0.787 130 P CB 0.274 31.640 31.700 -0.557 0.000 0.788 131 V N 0.015 119.698 119.914 -0.386 0.000 2.302 131 V HA -0.150 3.970 4.120 0.001 0.000 0.243 131 V C 2.618 178.546 176.094 -0.276 0.000 1.036 131 V CA 1.616 63.672 62.300 -0.407 0.000 1.020 131 V CB -0.989 30.353 31.823 -0.801 0.000 0.657 131 V HN 0.009 nan 8.190 nan 0.000 0.453 132 M N -0.441 119.040 119.600 -0.199 0.000 2.394 132 M HA -0.050 4.430 4.480 0.001 0.000 0.264 132 M C 1.932 178.176 176.300 -0.093 0.000 1.073 132 M CA 1.269 56.513 55.300 -0.093 0.000 1.111 132 M CB -1.060 31.528 32.600 -0.019 0.000 1.401 132 M HN 0.415 nan 8.290 nan 0.000 0.448 133 Q N 0.505 120.236 119.800 -0.116 0.000 2.360 133 Q HA 0.065 4.406 4.340 0.001 0.000 0.202 133 Q C -0.307 175.622 176.000 -0.119 0.000 0.915 133 Q CA -0.120 55.623 55.803 -0.101 0.000 0.943 133 Q CB 0.205 28.886 28.738 -0.095 0.000 1.064 133 Q HN 0.414 nan 8.270 nan 0.000 0.511 134 K N 0.737 121.045 120.400 -0.154 0.000 3.419 134 K HA -0.216 4.104 4.320 0.001 0.000 0.272 134 K C -0.035 176.480 176.600 -0.142 0.000 0.973 134 K CA 0.368 56.553 56.287 -0.170 0.000 0.749 134 K CB -0.933 31.470 32.500 -0.162 0.000 1.403 134 K HN 0.249 nan 8.250 nan 0.000 0.456 135 R N 0.324 120.729 120.500 -0.158 0.000 2.507 135 R HA 0.016 4.356 4.340 0.001 0.000 0.298 135 R C 0.474 176.690 176.300 -0.139 0.000 0.999 135 R CA 0.384 56.404 56.100 -0.133 0.000 1.082 135 R CB 0.637 30.854 30.300 -0.139 0.000 1.246 135 R HN 0.449 nan 8.270 nan 0.000 0.553 136 T N -3.009 111.451 114.554 -0.156 0.000 2.909 136 T HA 0.277 4.628 4.350 0.001 0.000 0.286 136 T C 1.211 175.846 174.700 -0.109 0.000 1.002 136 T CA -0.746 61.263 62.100 -0.152 0.000 1.074 136 T CB 2.136 70.887 68.868 -0.195 0.000 0.984 136 T HN -0.227 nan 8.240 nan 0.000 0.495 137 V N 1.933 121.791 119.914 -0.093 0.000 2.521 137 V HA 0.333 4.453 4.120 0.001 0.000 0.239 137 V C 0.706 176.794 176.094 -0.009 0.000 1.053 137 V CA 1.224 63.502 62.300 -0.035 0.000 1.073 137 V CB -0.678 31.127 31.823 -0.030 0.000 0.746 137 V HN 1.182 nan 8.190 nan 0.000 0.476 138 K N -1.890 118.488 120.400 -0.036 0.000 2.772 138 K HA 0.147 4.467 4.320 0.001 0.000 0.292 138 K C -2.156 174.462 176.600 0.030 0.000 1.049 138 K CA -0.856 55.445 56.287 0.023 0.000 0.846 138 K CB 0.311 32.893 32.500 0.138 0.000 1.514 138 K HN 0.015 nan 8.250 nan 0.000 0.373 139 W N 1.862 123.270 121.300 0.181 0.000 2.261 139 W HA 0.260 4.920 4.660 0.001 0.000 0.323 139 W C 0.466 177.082 176.519 0.161 0.000 1.243 139 W CA -0.193 57.251 57.345 0.166 0.000 1.210 139 W CB 0.829 30.380 29.460 0.150 0.000 1.149 139 W HN 0.307 nan 8.180 nan 0.000 0.562 140 E N 2.901 123.337 120.200 0.393 0.000 2.374 140 E HA 0.183 4.534 4.350 0.001 0.000 0.260 140 E C -1.965 174.715 176.600 0.133 0.000 1.101 140 E CA -1.673 54.860 56.400 0.222 0.000 0.907 140 E CB -0.160 29.642 29.700 0.170 0.000 1.014 140 E HN 0.024 nan 8.360 nan 0.000 0.427 141 P HA 0.012 nan 4.420 nan 0.000 0.270 141 P C -0.577 176.702 177.300 -0.034 0.000 1.223 141 P CA 0.161 63.175 63.100 -0.142 0.000 0.785 141 P CB 0.642 32.118 31.700 -0.373 0.000 0.923 142 S N -0.793 114.910 115.700 0.004 0.000 2.671 142 S HA 0.704 5.175 4.470 0.001 0.000 0.277 142 S C -1.152 173.477 174.600 0.049 0.000 1.165 142 S CA -0.636 57.561 58.200 -0.006 0.000 0.822 142 S CB 1.250 64.399 63.200 -0.085 0.000 1.150 142 S HN 0.226 nan 8.310 nan 0.000 0.479 143 T N 1.390 115.968 114.554 0.040 0.000 2.864 143 T HA 0.445 4.795 4.350 0.001 0.000 0.299 143 T C -0.915 173.840 174.700 0.091 0.000 1.011 143 T CA -0.423 61.727 62.100 0.084 0.000 0.975 143 T CB 1.079 69.996 68.868 0.082 0.000 0.962 143 T HN 0.704 nan 8.240 nan 0.000 0.448 144 E N 2.705 122.973 120.200 0.113 0.000 2.283 144 E HA 0.332 4.683 4.350 0.001 0.000 0.278 144 E C -0.762 175.831 176.600 -0.012 0.000 1.027 144 E CA -0.791 55.645 56.400 0.060 0.000 0.843 144 E CB 0.560 30.339 29.700 0.132 0.000 1.062 144 E HN 0.143 nan 8.360 nan 0.000 0.401 145 K N 3.668 124.041 120.400 -0.044 0.000 2.240 145 K HA 0.342 4.662 4.320 0.001 0.000 0.271 145 K C -1.145 175.252 176.600 -0.339 0.000 1.018 145 K CA -0.385 55.755 56.287 -0.245 0.000 0.874 145 K CB 0.961 33.428 32.500 -0.054 0.000 1.098 145 K HN 0.341 nan 8.250 nan 0.000 0.458 146 L N 4.986 125.784 121.223 -0.709 0.000 2.322 146 L HA 0.548 4.888 4.340 0.001 0.000 0.281 146 L C -0.901 175.616 176.870 -0.588 0.000 1.014 146 L CA -0.772 53.706 54.840 -0.604 0.000 0.815 146 L CB 0.586 42.196 42.059 -0.749 0.000 1.247 146 L HN 0.555 nan 8.230 nan 0.000 0.421 147 Y N 0.730 120.781 120.300 -0.414 0.000 2.571 147 Y HA 0.802 5.352 4.550 0.001 0.000 0.341 147 Y C -0.854 174.974 175.900 -0.119 0.000 1.076 147 Y CA -1.725 56.245 58.100 -0.218 0.000 1.029 147 Y CB 0.751 39.193 38.460 -0.030 0.000 1.308 147 Y HN 0.153 nan 8.280 nan 0.000 0.461 148 V N 2.989 122.909 119.914 0.010 0.000 2.649 148 V HA 0.616 4.736 4.120 0.001 0.000 0.292 148 V C -0.307 175.800 176.094 0.022 0.000 1.055 148 V CA -0.233 62.025 62.300 -0.069 0.000 1.023 148 V CB 1.101 32.908 31.823 -0.027 0.000 0.992 148 V HN 0.770 nan 8.190 nan 0.000 0.480 149 R N 3.091 123.561 120.500 -0.051 0.000 2.510 149 R HA 0.371 4.712 4.340 0.001 0.000 0.287 149 R C -0.828 175.464 176.300 -0.013 0.000 1.084 149 R CA -0.406 55.701 56.100 0.013 0.000 0.934 149 R CB 0.710 31.020 30.300 0.015 0.000 1.201 149 R HN 0.730 nan 8.270 nan 0.000 0.431 150 D N 3.953 124.359 120.400 0.010 0.000 2.686 150 D HA -0.190 4.451 4.640 0.001 0.000 0.235 150 D C 0.723 177.023 176.300 0.001 0.000 1.160 150 D CA 2.138 56.142 54.000 0.006 0.000 0.645 150 D CB -1.094 39.709 40.800 0.004 0.000 1.039 150 D HN 1.100 nan 8.370 nan 0.000 0.423 151 G N -2.335 106.466 108.800 0.001 0.000 2.184 151 G HA2 -0.257 3.703 3.960 0.001 0.000 0.264 151 G HA3 -0.257 3.703 3.960 0.001 0.000 0.264 151 G C 0.508 175.417 174.900 0.016 0.000 0.975 151 G CA 1.265 46.371 45.100 0.011 0.000 0.642 151 G HN 1.279 nan 8.290 nan 0.000 0.536 152 V N -2.809 117.091 119.914 -0.024 0.000 3.181 152 V HA 0.933 5.054 4.120 0.001 0.000 0.314 152 V C 0.059 176.020 176.094 -0.222 0.000 1.173 152 V CA -1.385 60.884 62.300 -0.051 0.000 1.052 152 V CB 1.988 33.809 31.823 -0.003 0.000 1.123 152 V HN 0.749 nan 8.190 nan 0.000 0.454 153 L N 1.853 122.848 121.223 -0.380 0.000 2.307 153 L HA 0.690 5.031 4.340 0.001 0.000 0.284 153 L C -0.226 176.496 176.870 -0.246 0.000 1.023 153 L CA -0.176 54.383 54.840 -0.468 0.000 0.810 153 L CB 1.209 42.704 42.059 -0.940 0.000 1.231 153 L HN 0.733 nan 8.230 nan 0.000 0.423 154 K N 3.319 123.451 120.400 -0.448 0.000 2.156 154 K HA 0.815 5.136 4.320 0.001 0.000 0.250 154 K C -0.455 175.897 176.600 -0.413 0.000 0.955 154 K CA -0.644 55.314 56.287 -0.549 0.000 0.855 154 K CB 1.953 33.792 32.500 -1.102 0.000 1.101 154 K HN 0.792 nan 8.250 nan 0.000 0.434 155 G N 1.957 110.643 108.800 -0.189 0.000 2.744 155 G HA2 0.412 4.372 3.960 0.001 0.000 0.286 155 G HA3 0.412 4.372 3.960 0.001 0.000 0.286 155 G C -1.355 173.538 174.900 -0.012 0.000 1.497 155 G CA -0.459 44.637 45.100 -0.008 0.000 1.070 155 G HN 0.324 nan 8.290 nan 0.000 0.539 156 D N 0.507 120.941 120.400 0.057 0.000 2.362 156 D HA 0.628 5.269 4.640 0.001 0.000 0.247 156 D C -0.762 175.556 176.300 0.030 0.000 1.050 156 D CA -0.359 53.686 54.000 0.075 0.000 0.839 156 D CB 2.783 43.675 40.800 0.152 0.000 1.283 156 D HN 0.380 nan 8.370 nan 0.000 0.477 157 V N 2.042 121.946 119.914 -0.016 0.000 2.891 157 V HA 0.354 4.475 4.120 0.001 0.000 0.304 157 V C -1.578 174.399 176.094 -0.195 0.000 1.171 157 V CA -0.770 61.461 62.300 -0.115 0.000 0.943 157 V CB 2.219 33.912 31.823 -0.215 0.000 1.037 157 V HN 0.399 nan 8.190 nan 0.000 0.427 158 N N 6.954 125.564 118.700 -0.149 0.000 2.406 158 N HA 0.439 5.179 4.740 0.001 0.000 0.251 158 N C -0.539 174.843 175.510 -0.213 0.000 1.069 158 N CA -0.174 52.790 53.050 -0.143 0.000 0.947 158 N CB 1.123 39.568 38.487 -0.071 0.000 1.111 158 N HN 0.594 nan 8.380 nan 0.000 0.497 159 M N 1.159 120.584 119.600 -0.291 0.000 2.598 159 M HA 0.641 5.121 4.480 0.001 0.000 0.317 159 M C -0.155 176.203 176.300 0.096 0.000 1.201 159 M CA -0.956 54.196 55.300 -0.247 0.000 0.971 159 M CB 1.680 33.817 32.600 -0.771 0.000 1.657 159 M HN 0.412 nan 8.290 nan 0.000 0.470 160 A N 2.602 125.611 122.820 0.316 0.000 2.459 160 A HA 0.768 5.089 4.320 0.001 0.000 0.296 160 A C -1.525 176.283 177.584 0.375 0.000 1.039 160 A CA -0.643 51.583 52.037 0.315 0.000 0.698 160 A CB 1.343 20.448 19.000 0.176 0.000 1.261 160 A HN 0.802 nan 8.150 nan 0.000 0.405 161 L N 2.603 123.919 121.223 0.156 0.000 2.282 161 L HA 0.446 4.786 4.340 0.001 0.000 0.288 161 L C 0.840 177.723 176.870 0.022 0.000 1.033 161 L CA -0.506 54.279 54.840 -0.092 0.000 0.807 161 L CB 1.925 43.801 42.059 -0.306 0.000 1.209 161 L HN 0.866 nan 8.230 nan 0.000 0.423 162 S N 4.196 119.858 115.700 -0.063 0.000 2.564 162 S HA 0.518 4.989 4.470 0.001 0.000 0.278 162 S C -0.317 174.155 174.600 -0.212 0.000 1.333 162 S CA -0.763 57.239 58.200 -0.331 0.000 1.048 162 S CB 0.735 63.802 63.200 -0.223 0.000 0.900 162 S HN 0.430 nan 8.310 nan 0.000 0.505 163 L N 1.917 123.000 121.223 -0.233 0.000 2.343 163 L HA 0.424 4.764 4.340 0.001 0.000 0.275 163 L C 1.655 178.456 176.870 -0.114 0.000 1.056 163 L CA -0.699 54.057 54.840 -0.140 0.000 0.804 163 L CB 1.008 43.002 42.059 -0.109 0.000 1.203 163 L HN 0.755 nan 8.230 nan 0.000 0.440 164 E N 1.912 122.058 120.200 -0.089 0.000 2.171 164 E HA -0.154 4.196 4.350 0.001 0.000 0.197 164 E C 1.586 178.155 176.600 -0.052 0.000 0.997 164 E CA 1.567 57.930 56.400 -0.062 0.000 0.810 164 E CB 0.023 29.690 29.700 -0.054 0.000 0.738 164 E HN 0.791 nan 8.360 nan 0.000 0.467 165 G N -1.209 107.558 108.800 -0.056 0.000 3.371 165 G HA2 0.450 4.411 3.960 0.001 0.000 0.248 165 G HA3 0.450 4.411 3.960 0.001 0.000 0.248 165 G C 0.323 175.200 174.900 -0.037 0.000 1.161 165 G CA 0.145 45.222 45.100 -0.040 0.000 0.796 165 G HN 0.546 nan 8.290 nan 0.000 0.539 166 G N -1.432 107.335 108.800 -0.056 0.000 2.707 166 G HA2 0.477 4.438 3.960 0.001 0.000 0.686 166 G HA3 0.477 4.438 3.960 0.001 0.000 0.686 166 G C 0.535 175.395 174.900 -0.067 0.000 1.315 166 G CA 0.008 45.075 45.100 -0.055 0.000 0.832 166 G HN 2.198 nan 8.290 nan 0.000 0.573 167 G N -0.733 108.040 108.800 -0.044 0.000 2.828 167 G HA2 0.349 4.309 3.960 0.001 0.000 0.463 167 G HA3 0.349 4.309 3.960 0.001 0.000 0.463 167 G C -0.415 174.407 174.900 -0.129 0.000 1.394 167 G CA 0.896 46.017 45.100 0.036 0.000 0.862 167 G HN 2.145 nan 8.290 nan 0.000 0.540 168 H N -1.853 117.262 119.070 0.076 0.000 2.894 168 H HA 0.678 5.234 4.556 0.001 0.000 0.368 168 H C -1.027 174.414 175.328 0.188 0.000 1.181 168 H CA -0.418 55.695 56.048 0.108 0.000 1.146 168 H CB 1.826 31.642 29.762 0.089 0.000 1.839 168 H HN 0.773 nan 8.280 nan 0.000 0.557 169 Y N 1.576 121.972 120.300 0.160 0.000 2.332 169 Y HA 0.416 4.966 4.550 0.001 0.000 0.326 169 Y C -0.912 175.110 175.900 0.204 0.000 0.978 169 Y CA -1.009 57.179 58.100 0.147 0.000 1.205 169 Y CB 0.640 39.153 38.460 0.090 0.000 1.131 169 Y HN 0.464 nan 8.280 nan 0.000 0.462 170 R N 4.114 124.619 120.500 0.009 0.000 2.459 170 R HA 0.544 4.884 4.340 0.001 0.000 0.281 170 R C -1.070 175.117 176.300 -0.187 0.000 1.050 170 R CA -0.324 55.749 56.100 -0.045 0.000 1.055 170 R CB 1.288 31.593 30.300 0.008 0.000 1.045 170 R HN 0.791 nan 8.270 nan 0.000 0.495 171 C N 2.023 121.249 119.300 -0.124 0.000 2.782 171 C HA 0.370 4.831 4.460 0.001 0.000 0.328 171 C C -1.517 173.402 174.990 -0.118 0.000 1.145 171 C CA -0.682 58.187 59.018 -0.249 0.000 1.358 171 C CB 1.545 29.013 27.740 -0.454 0.000 1.841 171 C HN 0.702 nan 8.230 nan 0.000 0.477 172 D N 4.092 124.452 120.400 -0.067 0.000 2.303 172 D HA 0.499 5.139 4.640 0.001 0.000 0.236 172 D C -0.691 175.711 176.300 0.170 0.000 1.068 172 D CA 0.050 54.054 54.000 0.007 0.000 0.830 172 D CB 0.959 41.751 40.800 -0.013 0.000 1.109 172 D HN 0.331 nan 8.370 nan 0.000 0.496 173 F N 1.520 121.361 119.950 -0.181 0.000 2.404 173 F HA 0.403 4.931 4.527 0.001 0.000 0.339 173 F C 0.827 176.539 175.800 -0.148 0.000 1.105 173 F CA -0.724 57.159 58.000 -0.195 0.000 1.087 173 F CB 1.184 40.034 39.000 -0.250 0.000 1.143 173 F HN -0.082 nan 8.300 nan 0.000 0.491 174 K N 2.280 122.676 120.400 -0.005 0.000 2.640 174 K HA 0.421 4.742 4.320 0.001 0.000 0.245 174 K C -1.080 175.433 176.600 -0.145 0.000 0.962 174 K CA -0.454 55.804 56.287 -0.049 0.000 0.896 174 K CB 1.951 34.430 32.500 -0.035 0.000 1.147 174 K HN 0.547 nan 8.250 nan 0.000 0.445 175 T N 1.183 115.608 114.554 -0.215 0.000 2.855 175 T HA 0.401 4.751 4.350 0.001 0.000 0.281 175 T C -0.331 174.099 174.700 -0.450 0.000 1.007 175 T CA -0.494 61.368 62.100 -0.397 0.000 1.009 175 T CB 1.699 70.161 68.868 -0.678 0.000 0.983 175 T HN 0.268 nan 8.240 nan 0.000 0.455 176 T N 2.933 117.249 114.554 -0.397 0.000 2.809 176 T HA 0.493 4.843 4.350 0.001 0.000 0.284 176 T C -1.215 173.354 174.700 -0.219 0.000 0.992 176 T CA -0.502 61.434 62.100 -0.272 0.000 0.957 176 T CB 0.313 69.112 68.868 -0.115 0.000 0.942 176 T HN 0.402 nan 8.240 nan 0.000 0.439 177 Y N 2.049 122.407 120.300 0.095 0.000 2.341 177 Y HA 0.533 5.083 4.550 0.001 0.000 0.337 177 Y C 0.680 176.735 175.900 0.259 0.000 1.014 177 Y CA -0.979 57.299 58.100 0.296 0.000 1.111 177 Y CB 1.300 39.934 38.460 0.288 0.000 1.194 177 Y HN 0.335 nan 8.280 nan 0.000 0.462 178 K N 2.539 123.255 120.400 0.526 0.000 2.604 178 K HA 0.671 4.991 4.320 0.001 0.000 0.247 178 K C -0.768 176.028 176.600 0.326 0.000 0.956 178 K CA -0.727 55.778 56.287 0.364 0.000 0.896 178 K CB 1.798 34.416 32.500 0.197 0.000 1.131 178 K HN 0.756 nan 8.250 nan 0.000 0.440 179 A N 2.559 125.496 122.820 0.195 0.000 2.462 179 A HA 0.082 4.402 4.320 0.001 0.000 0.243 179 A C 0.838 178.400 177.584 -0.036 0.000 1.076 179 A CA -0.071 51.915 52.037 -0.084 0.000 0.773 179 A CB 0.312 19.005 19.000 -0.511 0.000 1.010 179 A HN 0.644 nan 8.150 nan 0.000 0.493 180 K N 0.690 121.053 120.400 -0.062 0.000 2.486 180 K HA -0.028 4.292 4.320 0.001 0.000 0.194 180 K C 0.453 177.014 176.600 -0.065 0.000 1.033 180 K CA 1.121 57.377 56.287 -0.052 0.000 1.004 180 K CB -0.299 32.163 32.500 -0.063 0.000 0.798 180 K HN 0.846 nan 8.250 nan 0.000 0.495 181 K N -1.746 118.594 120.400 -0.101 0.000 2.499 181 K HA 0.333 4.654 4.320 0.001 0.000 0.277 181 K C -0.611 175.922 176.600 -0.111 0.000 1.025 181 K CA -0.900 55.334 56.287 -0.089 0.000 0.900 181 K CB 1.299 33.747 32.500 -0.087 0.000 1.494 181 K HN -0.320 nan 8.250 nan 0.000 0.442 182 V N 1.849 121.713 119.914 -0.084 0.000 2.521 182 V HA 0.253 4.373 4.120 0.001 0.000 0.286 182 V C 0.149 176.171 176.094 -0.121 0.000 1.034 182 V CA -0.234 62.017 62.300 -0.082 0.000 1.045 182 V CB 0.419 32.212 31.823 -0.049 0.000 0.974 182 V HN 0.584 nan 8.190 nan 0.000 0.480 183 V N 2.242 122.065 119.914 -0.152 0.000 3.078 183 V HA 0.585 4.705 4.120 0.001 0.000 0.311 183 V C -0.438 175.590 176.094 -0.110 0.000 1.138 183 V CA -1.117 61.067 62.300 -0.193 0.000 1.007 183 V CB 1.790 33.368 31.823 -0.408 0.000 1.045 183 V HN 0.809 nan 8.190 nan 0.000 0.432 184 Q N 1.395 121.139 119.800 -0.094 0.000 2.337 184 Q HA 0.456 4.797 4.340 0.001 0.000 0.270 184 Q C -1.076 174.922 176.000 -0.003 0.000 1.002 184 Q CA -0.305 55.471 55.803 -0.044 0.000 0.888 184 Q CB 0.914 29.622 28.738 -0.049 0.000 1.222 184 Q HN 0.766 nan 8.270 nan 0.000 0.400 185 L N 6.736 127.974 121.223 0.024 0.000 2.312 185 L HA 0.514 4.855 4.340 0.001 0.000 0.281 185 L C -1.854 175.018 176.870 0.002 0.000 1.070 185 L CA -2.062 52.804 54.840 0.043 0.000 0.805 185 L CB 0.950 43.025 42.059 0.027 0.000 1.174 185 L HN 0.662 nan 8.230 nan 0.000 0.434 186 P HA 0.249 nan 4.420 nan 0.000 0.281 186 P C -1.272 176.050 177.300 0.036 0.000 1.264 186 P CA -0.623 62.464 63.100 -0.022 0.000 0.824 186 P CB 1.367 33.027 31.700 -0.068 0.000 1.092 187 D N -0.329 120.105 120.400 0.057 0.000 2.387 187 D HA 0.121 4.761 4.640 0.001 0.000 0.251 187 D C -0.125 176.291 176.300 0.193 0.000 1.141 187 D CA -0.132 53.934 54.000 0.109 0.000 0.987 187 D CB 0.029 40.886 40.800 0.094 0.000 1.116 187 D HN 0.327 nan 8.370 nan 0.000 0.491 188 Y N 2.134 122.460 120.300 0.044 0.000 2.881 188 Y HA -0.059 4.491 4.550 0.001 0.000 0.335 188 Y C 0.759 176.602 175.900 -0.096 0.000 1.263 188 Y CA 0.976 59.051 58.100 -0.041 0.000 1.572 188 Y CB -0.112 38.294 38.460 -0.091 0.000 1.237 188 Y HN 0.346 nan 8.280 nan 0.000 0.568 189 H N 3.633 122.326 119.070 -0.629 0.000 2.928 189 H HA 0.503 5.059 4.556 0.001 0.000 0.285 189 H C -1.899 172.798 175.328 -1.052 0.000 1.438 189 H CA -1.288 54.376 56.048 -0.639 0.000 1.176 189 H CB 0.776 30.398 29.762 -0.232 0.000 1.864 189 H HN 0.456 nan 8.280 nan 0.000 0.567 190 F N -0.728 119.021 119.950 -0.334 0.000 2.611 190 F HA 0.615 5.143 4.527 0.001 0.000 0.324 190 F C -0.414 175.023 175.800 -0.606 0.000 1.061 190 F CA -1.088 56.597 58.000 -0.526 0.000 0.954 190 F CB 2.344 41.014 39.000 -0.550 0.000 1.301 190 F HN 0.289 nan 8.300 nan 0.000 0.482 191 V N 1.473 121.217 119.914 -0.283 0.000 2.532 191 V HA 0.281 4.402 4.120 0.001 0.000 0.294 191 V C -1.233 174.676 176.094 -0.308 0.000 1.036 191 V CA -0.847 61.239 62.300 -0.358 0.000 0.876 191 V CB 1.569 33.166 31.823 -0.377 0.000 1.012 191 V HN 0.607 nan 8.190 nan 0.000 0.432 192 D N 3.485 123.764 120.400 -0.202 0.000 2.302 192 D HA 0.439 5.079 4.640 0.001 0.000 0.248 192 D C -0.183 175.952 176.300 -0.275 0.000 1.094 192 D CA 0.179 54.122 54.000 -0.094 0.000 0.897 192 D CB 0.706 41.519 40.800 0.023 0.000 1.200 192 D HN 0.502 nan 8.370 nan 0.000 0.429 193 H N 0.812 119.866 119.070 -0.026 0.000 2.797 193 H HA 0.369 4.925 4.556 0.001 0.000 0.372 193 H C -0.789 174.600 175.328 0.101 0.000 1.168 193 H CA -0.452 55.598 56.048 0.003 0.000 1.163 193 H CB 2.111 31.856 29.762 -0.028 0.000 1.778 193 H HN 0.376 nan 8.280 nan 0.000 0.551 194 H N 1.600 120.785 119.070 0.191 0.000 3.275 194 H HA 0.274 4.830 4.556 0.001 0.000 0.326 194 H C -1.454 173.999 175.328 0.208 0.000 1.096 194 H CA -0.392 55.767 56.048 0.185 0.000 1.579 194 H CB 0.249 30.124 29.762 0.188 0.000 1.834 194 H HN 0.586 nan 8.280 nan 0.000 0.510 195 I N 3.542 124.348 120.570 0.394 0.000 2.392 195 I HA 0.404 4.575 4.170 0.001 0.000 0.295 195 I C -0.825 175.443 176.117 0.251 0.000 0.985 195 I CA -0.296 61.165 61.300 0.268 0.000 1.221 195 I CB 0.854 39.000 38.000 0.244 0.000 1.366 195 I HN 0.593 nan 8.210 nan 0.000 0.467 196 E N 7.104 127.404 120.200 0.167 0.000 2.321 196 E HA 0.402 4.752 4.350 0.001 0.000 0.278 196 E C -1.196 175.483 176.600 0.133 0.000 0.902 196 E CA -0.663 55.810 56.400 0.121 0.000 0.758 196 E CB 2.744 32.415 29.700 -0.049 0.000 1.213 196 E HN 0.508 nan 8.360 nan 0.000 0.426 197 I N 3.905 124.570 120.570 0.158 0.000 2.308 197 I HA 0.058 4.228 4.170 0.001 0.000 0.293 197 I C 1.179 177.327 176.117 0.051 0.000 1.078 197 I CA -0.246 61.143 61.300 0.149 0.000 1.292 197 I CB 0.462 38.591 38.000 0.215 0.000 1.423 197 I HN 0.355 nan 8.210 nan 0.000 0.493 198 K N 3.665 124.030 120.400 -0.058 0.000 2.155 198 K HA 0.022 4.342 4.320 0.001 0.000 0.203 198 K C 0.604 177.142 176.600 -0.103 0.000 1.052 198 K CA 0.572 56.761 56.287 -0.164 0.000 0.948 198 K CB 0.015 32.264 32.500 -0.418 0.000 0.728 198 K HN 0.734 nan 8.250 nan 0.000 0.448 199 S N -0.244 115.417 115.700 -0.066 0.000 2.567 199 S HA 0.540 5.010 4.470 0.001 0.000 0.270 199 S C -1.217 173.318 174.600 -0.109 0.000 1.152 199 S CA -1.015 57.104 58.200 -0.136 0.000 0.835 199 S CB 1.633 64.752 63.200 -0.136 0.000 1.115 199 S HN 0.469 nan 8.310 nan 0.000 0.459 200 H N -1.404 117.520 119.070 -0.244 0.000 3.043 200 H HA 0.662 5.218 4.556 0.001 0.000 0.317 200 H C -1.769 173.330 175.328 -0.383 0.000 1.321 200 H CA -0.663 55.162 56.048 -0.372 0.000 1.243 200 H CB 0.121 29.503 29.762 -0.632 0.000 1.924 200 H HN 0.674 nan 8.280 nan 0.000 0.527 201 D N 0.634 120.910 120.400 -0.206 0.000 2.432 201 D HA 0.199 4.840 4.640 0.001 0.000 0.258 201 D C 0.834 177.058 176.300 -0.127 0.000 1.146 201 D CA -0.803 53.090 54.000 -0.178 0.000 1.015 201 D CB 1.106 41.835 40.800 -0.117 0.000 1.107 201 D HN 0.514 nan 8.370 nan 0.000 0.529 202 K N -0.246 120.095 120.400 -0.099 0.000 2.056 202 K HA -0.235 4.086 4.320 0.001 0.000 0.225 202 K C 0.942 177.536 176.600 -0.009 0.000 1.053 202 K CA 2.547 58.805 56.287 -0.049 0.000 0.966 202 K CB -0.603 31.877 32.500 -0.034 0.000 0.735 202 K HN 0.733 nan 8.250 nan 0.000 0.455 203 D N -2.058 118.348 120.400 0.010 0.000 2.388 203 D HA 0.014 4.655 4.640 0.001 0.000 0.221 203 D C -0.495 175.917 176.300 0.186 0.000 1.133 203 D CA -0.440 53.617 54.000 0.095 0.000 0.831 203 D CB -0.393 40.425 40.800 0.030 0.000 0.962 203 D HN 0.334 nan 8.370 nan 0.000 0.502 204 Y N -0.336 119.899 120.300 -0.108 0.000 4.177 204 Y HA -0.315 4.235 4.550 0.001 0.000 0.227 204 Y C 1.696 177.499 175.900 -0.162 0.000 1.154 204 Y CA 0.497 58.457 58.100 -0.233 0.000 1.887 204 Y CB -2.702 35.521 38.460 -0.395 0.000 1.594 204 Y HN 0.049 nan 8.280 nan 0.000 0.668 205 S N -0.608 115.100 115.700 0.015 0.000 2.399 205 S HA -0.072 4.398 4.470 0.001 0.000 0.231 205 S C 0.771 175.375 174.600 0.006 0.000 1.022 205 S CA 1.077 59.295 58.200 0.031 0.000 0.983 205 S CB -0.010 63.198 63.200 0.013 0.000 0.803 205 S HN 0.466 nan 8.310 nan 0.000 0.480 206 N N 0.866 119.536 118.700 -0.051 0.000 2.354 206 N HA 0.501 5.242 4.740 0.001 0.000 0.287 206 N C -1.537 173.901 175.510 -0.120 0.000 1.016 206 N CA -0.104 52.907 53.050 -0.065 0.000 0.871 206 N CB 2.425 40.877 38.487 -0.059 0.000 1.299 206 N HN -0.093 nan 8.380 nan 0.000 0.482 207 V N 2.198 122.041 119.914 -0.118 0.000 2.686 207 V HA 0.342 4.462 4.120 0.001 0.000 0.306 207 V C -0.256 175.814 176.094 -0.039 0.000 1.065 207 V CA -0.997 61.224 62.300 -0.131 0.000 0.894 207 V CB 2.440 34.066 31.823 -0.328 0.000 1.004 207 V HN 0.621 nan 8.190 nan 0.000 0.424 208 N N 3.941 122.644 118.700 0.005 0.000 2.444 208 N HA 0.507 5.248 4.740 0.001 0.000 0.262 208 N C -1.592 174.008 175.510 0.149 0.000 0.974 208 N CA -0.386 52.707 53.050 0.072 0.000 0.933 208 N CB 1.798 40.325 38.487 0.067 0.000 1.137 208 N HN 0.569 nan 8.380 nan 0.000 0.498 209 L N 4.363 125.716 121.223 0.218 0.000 2.346 209 L HA 0.500 4.841 4.340 0.001 0.000 0.276 209 L C -1.075 176.031 176.870 0.393 0.000 1.006 209 L CA -0.501 54.508 54.840 0.281 0.000 0.817 209 L CB 1.488 43.698 42.059 0.252 0.000 1.272 209 L HN 0.598 nan 8.230 nan 0.000 0.421 210 H N 3.132 122.248 119.070 0.077 0.000 2.747 210 H HA 0.556 5.113 4.556 0.001 0.000 0.371 210 H C -1.329 174.048 175.328 0.082 0.000 1.161 210 H CA -0.946 55.133 56.048 0.051 0.000 1.167 210 H CB 2.685 32.459 29.762 0.020 0.000 1.732 210 H HN 0.549 nan 8.280 nan 0.000 0.544 211 E N 1.300 121.618 120.200 0.197 0.000 2.343 211 E HA 0.147 4.497 4.350 0.001 0.000 0.278 211 E C -1.861 174.884 176.600 0.243 0.000 0.910 211 E CA -0.714 55.809 56.400 0.205 0.000 0.757 211 E CB 2.658 32.471 29.700 0.188 0.000 1.218 211 E HN 0.596 nan 8.360 nan 0.000 0.435 212 H N 1.610 120.770 119.070 0.150 0.000 2.609 212 H HA 0.742 5.299 4.556 0.001 0.000 0.344 212 H C -1.881 173.527 175.328 0.133 0.000 1.040 212 H CA -0.199 55.930 56.048 0.135 0.000 1.216 212 H CB 1.546 31.385 29.762 0.129 0.000 1.529 212 H HN 0.538 nan 8.280 nan 0.000 0.519 213 A N 4.322 127.001 122.820 -0.234 0.000 2.486 213 A HA 0.665 4.986 4.320 0.001 0.000 0.300 213 A C -1.228 176.143 177.584 -0.356 0.000 1.048 213 A CA -0.749 51.084 52.037 -0.339 0.000 0.696 213 A CB 1.527 20.383 19.000 -0.240 0.000 1.278 213 A HN 0.761 nan 8.150 nan 0.000 0.405 214 E N 0.456 120.448 120.200 -0.347 0.000 2.290 214 E HA 0.558 4.908 4.350 0.001 0.000 0.274 214 E C -0.594 175.883 176.600 -0.205 0.000 0.889 214 E CA -0.728 55.544 56.400 -0.212 0.000 0.760 214 E CB 2.339 31.962 29.700 -0.128 0.000 1.206 214 E HN 0.939 nan 8.360 nan 0.000 0.419 215 A N 2.576 125.205 122.820 -0.318 0.000 2.293 215 A HA 0.733 5.054 4.320 0.001 0.000 0.302 215 A C -0.758 176.744 177.584 -0.138 0.000 1.119 215 A CA -0.180 51.600 52.037 -0.429 0.000 0.823 215 A CB 0.239 18.598 19.000 -1.067 0.000 1.097 215 A HN 0.787 nan 8.150 nan 0.000 0.491 216 H N -2.551 116.507 119.070 -0.019 0.000 3.014 216 H HA 0.628 5.185 4.556 0.001 0.000 0.337 216 H C -0.264 175.214 175.328 0.250 0.000 1.320 216 H CA -0.217 55.873 56.048 0.069 0.000 1.128 216 H CB 1.047 30.831 29.762 0.036 0.000 1.862 216 H HN 0.502 nan 8.280 nan 0.000 0.536 217 S N -0.808 115.112 115.700 0.367 0.000 2.787 217 S HA 0.232 4.703 4.470 0.001 0.000 0.255 217 S C -0.393 174.443 174.600 0.392 0.000 1.051 217 S CA -0.538 57.905 58.200 0.406 0.000 1.124 217 S CB 0.192 63.531 63.200 0.232 0.000 1.104 217 S HN 0.547 nan 8.310 nan 0.000 0.623 218 E N 1.814 122.191 120.200 0.296 0.000 2.185 218 E HA 0.592 4.942 4.350 0.001 0.000 0.261 218 E C -1.157 175.474 176.600 0.053 0.000 0.879 218 E CA -0.277 56.219 56.400 0.160 0.000 0.756 218 E CB 2.089 31.846 29.700 0.096 0.000 1.152 218 E HN 0.405 nan 8.360 nan 0.000 0.416 219 L N 1.355 122.584 121.223 0.008 0.000 2.388 219 L HA 0.671 5.011 4.340 0.001 0.000 0.264 219 L C -0.550 176.291 176.870 -0.048 0.000 0.998 219 L CA -1.723 53.060 54.840 -0.094 0.000 0.817 219 L CB 0.365 42.280 42.059 -0.239 0.000 1.338 219 L HN 0.501 nan 8.230 nan 0.000 0.414 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P CA 0.000 63.044 63.100 -0.093 0.000 0.800 220 P CB 0.000 31.659 31.700 -0.069 0.000 0.726