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 3gj1_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTISFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE ITADKQKNGI KANFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE SHQSALSKDP NEKRDHMVLL EFVTAAGIT 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.587 174.600 -0.022 0.000 1.055 2 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 2 S CB 0.000 63.179 63.200 -0.036 0.000 0.593 3 K N 0.807 121.189 120.400 -0.031 0.000 2.032 3 K HA 0.109 4.429 4.320 -0.000 0.000 0.209 3 K C 2.310 178.891 176.600 -0.032 0.000 1.048 3 K CA 2.536 58.797 56.287 -0.044 0.000 0.927 3 K CB -1.761 nan 32.500 nan 0.000 0.712 3 K HN 1.384 nan 8.250 nan 0.000 0.441 4 G N 0.708 109.508 108.800 -0.000 0.000 2.402 4 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 4 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 4 G C 1.742 176.751 174.900 0.183 0.000 1.162 4 G CA 0.986 46.133 45.100 0.077 0.000 0.777 4 G HN 0.719 nan 8.290 nan 0.000 0.539 5 E N 0.298 120.557 120.200 0.099 0.000 2.070 5 E HA -0.104 4.246 4.350 -0.000 0.000 0.197 5 E C 2.822 179.510 176.600 0.148 0.000 1.004 5 E CA 1.431 57.904 56.400 0.122 0.000 0.805 5 E CB -0.162 29.557 29.700 0.032 0.000 0.744 5 E HN 0.572 nan 8.360 nan 0.000 0.451 6 E N 0.984 121.216 120.200 0.054 0.000 2.265 6 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 6 E C 1.838 178.417 176.600 -0.034 0.000 0.996 6 E CA 0.933 57.340 56.400 0.010 0.000 0.832 6 E CB -0.849 28.834 29.700 -0.029 0.000 0.756 6 E HN 0.223 nan 8.360 nan 0.000 0.491 7 L N -1.664 119.500 121.223 -0.098 0.000 2.465 7 L HA 0.098 4.438 4.340 -0.000 0.000 0.224 7 L C 1.219 177.816 176.870 -0.454 0.000 1.145 7 L CA 0.639 55.238 54.840 -0.401 0.000 0.834 7 L CB 0.088 41.693 42.059 -0.757 0.000 0.944 7 L HN 0.305 nan 8.230 nan 0.000 0.451 8 F N -1.722 118.260 119.950 0.053 0.000 2.698 8 F HA 0.067 4.594 4.527 -0.000 0.000 0.304 8 F C 2.107 177.978 175.800 0.118 0.000 1.108 8 F CA 0.076 58.143 58.000 0.112 0.000 1.263 8 F CB -0.224 38.809 39.000 0.054 0.000 1.013 8 F HN -0.024 nan 8.300 nan 0.000 0.532 9 T N -2.804 111.859 114.554 0.182 0.000 3.035 9 T HA 0.262 4.612 4.350 -0.000 0.000 0.268 9 T C 1.212 176.004 174.700 0.153 0.000 1.109 9 T CA 0.823 63.012 62.100 0.148 0.000 1.119 9 T CB -0.114 68.804 68.868 0.084 0.000 0.900 9 T HN 0.222 nan 8.240 nan 0.000 0.503 10 G N 0.373 109.267 108.800 0.157 0.000 3.262 10 G HA2 0.566 4.526 3.960 -0.000 0.000 0.229 10 G HA3 0.566 4.526 3.960 -0.000 0.000 0.229 10 G C -1.215 173.804 174.900 0.198 0.000 1.280 10 G CA -0.707 44.489 45.100 0.161 0.000 0.951 10 G HN 0.189 nan 8.290 nan 0.000 0.589 11 V N 0.319 120.320 119.914 0.145 0.000 2.530 11 V HA 0.437 4.557 4.120 -0.000 0.000 0.282 11 V C -0.174 175.996 176.094 0.126 0.000 1.048 11 V CA -0.268 62.107 62.300 0.124 0.000 0.997 11 V CB 1.075 32.930 31.823 0.052 0.000 0.987 11 V HN 0.380 nan 8.190 nan 0.000 0.477 12 V N 7.465 127.480 119.914 0.168 0.000 2.487 12 V HA 0.400 4.520 4.120 -0.000 0.000 0.298 12 V C -2.418 173.727 176.094 0.085 0.000 1.028 12 V CA -2.060 60.362 62.300 0.203 0.000 0.860 12 V CB 2.047 34.132 31.823 0.438 0.000 0.991 12 V HN 0.729 nan 8.190 nan 0.000 0.427 13 P HA 0.399 nan 4.420 nan 0.000 0.271 13 P C -0.782 176.507 177.300 -0.017 0.000 1.216 13 P CA 0.067 63.159 63.100 -0.014 0.000 0.776 13 P CB 0.664 32.363 31.700 -0.002 0.000 0.881 14 I N 2.230 122.753 120.570 -0.077 0.000 2.646 14 I HA 0.494 4.664 4.170 -0.000 0.000 0.299 14 I C -0.615 175.455 176.117 -0.078 0.000 1.036 14 I CA -1.043 60.220 61.300 -0.063 0.000 1.074 14 I CB 2.000 39.934 38.000 -0.110 0.000 1.258 14 I HN 0.144 nan 8.210 nan 0.000 0.430 15 L N 6.312 127.507 121.223 -0.046 0.000 2.408 15 L HA 0.718 5.058 4.340 -0.000 0.000 0.268 15 L C -1.339 175.531 176.870 -0.000 0.000 0.986 15 L CA -0.449 54.365 54.840 -0.043 0.000 0.820 15 L CB 1.994 44.036 42.059 -0.027 0.000 1.303 15 L HN 0.318 nan 8.230 nan 0.000 0.411 16 V N 4.041 123.961 119.914 0.010 0.000 2.588 16 V HA 0.670 4.790 4.120 -0.000 0.000 0.304 16 V C -0.850 175.305 176.094 0.102 0.000 1.042 16 V CA -0.604 61.758 62.300 0.104 0.000 0.877 16 V CB 1.785 33.739 31.823 0.219 0.000 0.996 16 V HN 0.716 nan 8.190 nan 0.000 0.425 17 E N 4.250 124.522 120.200 0.121 0.000 2.256 17 E HA 0.596 4.946 4.350 -0.000 0.000 0.268 17 E C -1.299 175.388 176.600 0.144 0.000 0.877 17 E CA -0.517 55.951 56.400 0.113 0.000 0.757 17 E CB 3.213 32.953 29.700 0.068 0.000 1.183 17 E HN 0.623 nan 8.360 nan 0.000 0.418 18 L N 2.231 123.554 121.223 0.167 0.000 2.410 18 L HA 0.496 4.836 4.340 -0.000 0.000 0.270 18 L C -1.345 175.534 176.870 0.016 0.000 0.983 18 L CA -0.583 54.347 54.840 0.149 0.000 0.822 18 L CB 1.659 43.917 42.059 0.332 0.000 1.285 18 L HN 0.215 nan 8.230 nan 0.000 0.409 19 D N 3.809 124.158 120.400 -0.085 0.000 2.344 19 D HA 0.602 5.242 4.640 -0.000 0.000 0.239 19 D C -0.282 175.779 176.300 -0.398 0.000 1.064 19 D CA 0.033 53.906 54.000 -0.212 0.000 0.829 19 D CB 2.183 42.907 40.800 -0.126 0.000 1.129 19 D HN 0.727 nan 8.370 nan 0.000 0.506 20 G N 0.798 109.090 108.800 -0.846 0.000 2.453 20 G HA2 0.499 4.459 3.960 -0.000 0.000 0.323 20 G HA3 0.499 4.459 3.960 -0.000 0.000 0.323 20 G C -1.241 173.164 174.900 -0.826 0.000 1.198 20 G CA -0.465 43.919 45.100 -1.194 0.000 0.959 20 G HN 0.292 nan 8.290 nan 0.000 0.482 21 D N 0.440 120.628 120.400 -0.352 0.000 2.616 21 D HA 0.377 5.017 4.640 -0.000 0.000 0.238 21 D C -1.275 175.083 176.300 0.096 0.000 1.354 21 D CA -0.249 53.715 54.000 -0.060 0.000 0.970 21 D CB 1.866 42.631 40.800 -0.057 0.000 1.369 21 D HN 0.176 nan 8.370 nan 0.000 0.585 22 V N 4.427 124.483 119.914 0.237 0.000 2.444 22 V HA 0.332 4.452 4.120 -0.000 0.000 0.294 22 V C 0.383 176.610 176.094 0.222 0.000 1.022 22 V CA -0.814 61.615 62.300 0.216 0.000 0.850 22 V CB 1.385 33.271 31.823 0.105 0.000 0.992 22 V HN 0.665 nan 8.190 nan 0.000 0.426 23 N N 3.794 122.622 118.700 0.214 0.000 2.708 23 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 23 N C 1.182 176.636 175.510 -0.093 0.000 1.097 23 N CA 1.883 55.012 53.050 0.133 0.000 0.710 23 N CB -1.027 37.594 38.487 0.225 0.000 1.032 23 N HN 1.523 nan 8.380 nan 0.000 0.551 24 G N -2.229 106.534 108.800 -0.061 0.000 2.179 24 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 24 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 24 G C -0.242 174.542 174.900 -0.193 0.000 0.977 24 G CA 0.512 45.528 45.100 -0.141 0.000 0.641 24 G HN 0.742 nan 8.290 nan 0.000 0.533 25 H N 0.886 119.998 119.070 0.070 0.000 2.652 25 H HA 0.561 5.116 4.556 -0.000 0.000 0.298 25 H C 0.520 175.945 175.328 0.163 0.000 1.076 25 H CA -0.202 55.898 56.048 0.087 0.000 1.360 25 H CB 0.895 30.692 29.762 0.058 0.000 1.421 25 H HN 0.202 nan 8.280 nan 0.000 0.464 26 K N 3.610 124.140 120.400 0.218 0.000 2.144 26 K HA 0.427 4.747 4.320 -0.000 0.000 0.270 26 K C -0.852 175.898 176.600 0.250 0.000 1.005 26 K CA -0.569 55.795 56.287 0.129 0.000 0.932 26 K CB 1.058 33.578 32.500 0.034 0.000 1.021 26 K HN 0.537 nan 8.250 nan 0.000 0.462 27 F N -2.502 117.444 119.950 -0.007 0.000 2.719 27 F HA 0.523 5.049 4.527 -0.000 0.000 0.309 27 F C -1.112 174.690 175.800 0.003 0.000 1.138 27 F CA -0.996 56.998 58.000 -0.011 0.000 0.943 27 F CB 1.390 40.360 39.000 -0.050 0.000 1.304 27 F HN 0.228 nan 8.300 nan 0.000 0.445 28 S N 0.899 116.715 115.700 0.195 0.000 2.548 28 S HA 0.856 5.325 4.470 -0.000 0.000 0.286 28 S C -1.450 173.300 174.600 0.250 0.000 1.098 28 S CA -0.763 57.507 58.200 0.117 0.000 0.930 28 S CB 2.241 65.483 63.200 0.070 0.000 1.070 28 S HN 0.636 nan 8.310 nan 0.000 0.480 29 V N 1.919 121.985 119.914 0.254 0.000 2.709 29 V HA 0.618 4.738 4.120 -0.000 0.000 0.308 29 V C -0.491 175.733 176.094 0.218 0.000 1.062 29 V CA -0.575 61.914 62.300 0.315 0.000 0.901 29 V CB 2.230 34.337 31.823 0.472 0.000 1.003 29 V HN 0.848 nan 8.190 nan 0.000 0.425 30 S N 1.923 117.732 115.700 0.181 0.000 2.503 30 S HA 0.884 5.354 4.470 -0.000 0.000 0.301 30 S C 0.145 174.777 174.600 0.054 0.000 1.087 30 S CA -0.374 57.886 58.200 0.100 0.000 1.042 30 S CB 1.873 65.106 63.200 0.055 0.000 1.043 30 S HN 1.140 nan 8.310 nan 0.000 0.489 31 G N 1.136 109.914 108.800 -0.037 0.000 2.605 31 G HA2 0.783 4.743 3.960 -0.000 0.000 0.296 31 G HA3 0.783 4.743 3.960 -0.000 0.000 0.296 31 G C -1.646 173.063 174.900 -0.318 0.000 1.304 31 G CA -0.832 44.064 45.100 -0.340 0.000 0.941 31 G HN 0.698 nan 8.290 nan 0.000 0.475 32 E N -0.973 118.966 120.200 -0.435 0.000 2.407 32 E HA 0.745 5.095 4.350 -0.000 0.000 0.279 32 E C -0.139 176.269 176.600 -0.321 0.000 1.012 32 E CA -0.659 55.567 56.400 -0.291 0.000 0.800 32 E CB 1.769 31.358 29.700 -0.185 0.000 1.276 32 E HN 1.477 nan 8.360 nan 0.000 0.452 33 G N 0.993 109.649 108.800 -0.241 0.000 2.566 33 G HA2 0.349 4.309 3.960 -0.000 0.000 0.138 33 G HA3 0.349 4.309 3.960 -0.000 0.000 0.138 33 G C -1.581 173.197 174.900 -0.203 0.000 1.133 33 G CA -0.007 44.957 45.100 -0.228 0.000 1.037 33 G HN 0.930 nan 8.290 nan 0.000 0.491 34 E N -1.284 118.769 120.200 -0.244 0.000 2.401 34 E HA 0.576 4.926 4.350 -0.000 0.000 0.280 34 E C -0.678 175.671 176.600 -0.417 0.000 1.039 34 E CA -0.702 55.540 56.400 -0.263 0.000 0.814 34 E CB 1.473 31.075 29.700 -0.163 0.000 1.275 34 E HN 1.437 nan 8.360 nan 0.000 0.448 35 G N 0.404 108.857 108.800 -0.578 0.000 2.571 35 G HA2 0.502 4.462 3.960 -0.000 0.000 0.304 35 G HA3 0.502 4.462 3.960 -0.000 0.000 0.304 35 G C -1.689 173.092 174.900 -0.198 0.000 1.314 35 G CA -0.472 44.094 45.100 -0.889 0.000 0.975 35 G HN 0.427 nan 8.290 nan 0.000 0.485 36 D N 1.118 121.552 120.400 0.057 0.000 2.346 36 D HA 0.444 5.084 4.640 -0.000 0.000 0.255 36 D C 1.035 177.577 176.300 0.404 0.000 1.276 36 D CA -0.151 54.022 54.000 0.288 0.000 0.941 36 D CB 1.340 42.267 40.800 0.212 0.000 1.199 36 D HN 0.385 nan 8.370 nan 0.000 0.537 37 A N 2.298 125.423 122.820 0.508 0.000 2.121 37 A HA -0.062 4.257 4.320 -0.000 0.000 0.218 37 A C 1.900 179.629 177.584 0.242 0.000 1.154 37 A CA 1.215 53.475 52.037 0.371 0.000 0.679 37 A CB -0.226 18.947 19.000 0.289 0.000 0.795 37 A HN 0.526 nan 8.150 nan 0.000 0.458 38 T N -1.256 113.440 114.554 0.237 0.000 2.833 38 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 38 T C 1.273 175.911 174.700 -0.103 0.000 1.054 38 T CA 1.725 63.858 62.100 0.056 0.000 1.135 38 T CB -0.379 68.505 68.868 0.027 0.000 0.869 38 T HN 0.692 nan 8.240 nan 0.000 0.466 39 Y N 0.030 120.412 120.300 0.137 0.000 2.458 39 Y HA 0.394 4.944 4.550 -0.000 0.000 0.254 39 Y C 1.855 177.869 175.900 0.189 0.000 1.120 39 Y CA -0.201 57.989 58.100 0.150 0.000 1.282 39 Y CB 0.257 38.827 38.460 0.183 0.000 1.109 39 Y HN 0.267 nan 8.280 nan 0.000 0.526 40 G N 1.527 110.507 108.800 0.299 0.000 2.198 40 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 40 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 40 G C 0.053 175.094 174.900 0.236 0.000 1.025 40 G CA 0.400 45.639 45.100 0.232 0.000 0.769 40 G HN 0.358 nan 8.290 nan 0.000 0.507 41 K N -0.305 120.213 120.400 0.197 0.000 2.182 41 K HA 0.801 5.121 4.320 -0.000 0.000 0.262 41 K C -0.251 176.232 176.600 -0.194 0.000 0.957 41 K CA -0.997 55.241 56.287 -0.081 0.000 0.842 41 K CB 0.850 33.361 32.500 0.019 0.000 1.099 41 K HN 0.152 nan 8.250 nan 0.000 0.438 42 L N 2.719 123.748 121.223 -0.322 0.000 2.408 42 L HA 0.484 4.824 4.340 -0.000 0.000 0.268 42 L C -0.850 175.848 176.870 -0.286 0.000 0.986 42 L CA -0.771 53.895 54.840 -0.290 0.000 0.820 42 L CB 2.509 44.454 42.059 -0.189 0.000 1.303 42 L HN 0.821 nan 8.230 nan 0.000 0.411 43 T N 1.172 115.571 114.554 -0.258 0.000 2.879 43 T HA 0.827 5.176 4.350 -0.000 0.000 0.290 43 T C -0.753 173.811 174.700 -0.227 0.000 0.993 43 T CA -0.690 61.281 62.100 -0.216 0.000 0.975 43 T CB 1.468 70.219 68.868 -0.195 0.000 0.981 43 T HN 0.348 nan 8.240 nan 0.000 0.439 44 L N 1.561 122.650 121.223 -0.223 0.000 2.466 44 L HA 0.677 5.017 4.340 -0.000 0.000 0.258 44 L C -0.739 175.859 176.870 -0.455 0.000 0.973 44 L CA -0.987 53.620 54.840 -0.389 0.000 0.826 44 L CB 2.894 44.718 42.059 -0.391 0.000 1.372 44 L HN 0.636 nan 8.230 nan 0.000 0.409 45 K N 1.823 121.830 120.400 -0.654 0.000 2.443 45 K HA 0.672 4.992 4.320 -0.000 0.000 0.252 45 K C -1.912 174.240 176.600 -0.747 0.000 0.933 45 K CA -0.439 55.556 56.287 -0.486 0.000 0.792 45 K CB 1.552 33.895 32.500 -0.261 0.000 1.185 45 K HN 0.325 nan 8.250 nan 0.000 0.425 46 F N 4.126 123.953 119.950 -0.205 0.000 2.508 46 F HA 0.513 5.040 4.527 -0.000 0.000 0.325 46 F C 0.035 175.788 175.800 -0.078 0.000 1.090 46 F CA -1.027 56.852 58.000 -0.201 0.000 0.945 46 F CB 1.421 40.231 39.000 -0.316 0.000 1.156 46 F HN 0.151 nan 8.300 nan 0.000 0.463 47 I N 2.202 122.914 120.570 0.237 0.000 2.436 47 I HA 0.158 4.328 4.170 -0.000 0.000 0.289 47 I C -0.464 175.911 176.117 0.430 0.000 1.010 47 I CA -0.737 60.737 61.300 0.290 0.000 1.098 47 I CB 1.485 39.567 38.000 0.138 0.000 1.266 47 I HN 0.612 nan 8.210 nan 0.000 0.434 48 C N 6.314 125.949 119.300 0.559 0.000 2.555 48 C HA 0.248 4.708 4.460 -0.000 0.000 0.385 48 C C 1.799 176.933 174.990 0.239 0.000 1.296 48 C CA 0.007 59.253 59.018 0.380 0.000 1.757 48 C CB -0.718 27.197 27.740 0.290 0.000 2.445 48 C HN 0.962 nan 8.230 nan 0.000 0.571 49 T N 0.728 115.397 114.554 0.192 0.000 3.107 49 T HA 0.009 4.359 4.350 -0.000 0.000 0.249 49 T C 1.093 175.857 174.700 0.107 0.000 1.096 49 T CA 0.857 63.035 62.100 0.130 0.000 1.012 49 T CB -0.321 68.610 68.868 0.105 0.000 0.977 49 T HN 0.841 nan 8.240 nan 0.000 0.527 50 T N -2.261 112.366 114.554 0.123 0.000 3.054 50 T HA 0.627 4.977 4.350 -0.000 0.000 0.255 50 T C 1.201 175.948 174.700 0.079 0.000 1.035 50 T CA 0.109 62.270 62.100 0.102 0.000 0.941 50 T CB 0.391 69.337 68.868 0.130 0.000 1.026 50 T HN 0.841 nan 8.240 nan 0.000 0.533 51 G N 1.171 110.019 108.800 0.079 0.000 2.255 51 G HA2 0.156 4.116 3.960 -0.000 0.000 0.216 51 G HA3 0.156 4.116 3.960 -0.000 0.000 0.216 51 G C -1.065 173.864 174.900 0.048 0.000 1.307 51 G CA -0.437 44.694 45.100 0.052 0.000 1.162 51 G HN 0.361 nan 8.290 nan 0.000 0.494 52 K N -0.215 120.185 120.400 -0.000 0.000 2.350 52 K HA 0.555 4.875 4.320 -0.000 0.000 0.279 52 K C 0.570 177.094 176.600 -0.127 0.000 1.027 52 K CA -0.213 56.050 56.287 -0.041 0.000 0.969 52 K CB 0.713 33.155 32.500 -0.097 0.000 0.954 52 K HN 1.208 nan 8.250 nan 0.000 0.474 53 L N 6.968 128.050 121.223 -0.235 0.000 2.540 53 L HA 0.195 4.535 4.340 -0.000 0.000 0.276 53 L C -1.304 175.301 176.870 -0.442 0.000 1.212 53 L CA -0.736 53.788 54.840 -0.527 0.000 0.893 53 L CB 0.928 42.380 42.059 -1.012 0.000 1.138 53 L HN 0.644 nan 8.230 nan 0.000 0.491 54 P HA 0.041 nan 4.420 nan 0.000 0.257 54 P C -0.536 176.429 177.300 -0.557 0.000 1.281 54 P CA 0.352 63.199 63.100 -0.421 0.000 0.826 54 P CB 0.109 31.559 31.700 -0.416 0.000 1.237 55 V N -5.056 114.422 119.914 -0.727 0.000 3.141 55 V HA 0.715 4.835 4.120 -0.000 0.000 0.312 55 V C -3.195 172.504 176.094 -0.658 0.000 1.157 55 V CA -3.377 58.458 62.300 -0.775 0.000 1.041 55 V CB 1.365 32.818 31.823 -0.617 0.000 1.071 55 V HN -0.351 nan 8.190 nan 0.000 0.441 56 P HA 0.223 nan 4.420 nan 0.000 0.276 56 P C -0.083 177.177 177.300 -0.066 0.000 1.235 56 P CA 0.180 63.168 63.100 -0.186 0.000 0.772 56 P CB 0.424 32.037 31.700 -0.145 0.000 0.871 57 W N 4.654 126.019 121.300 0.108 0.000 2.305 57 W HA -0.177 4.483 4.660 -0.000 0.000 0.308 57 W C -0.643 175.958 176.519 0.136 0.000 1.226 57 W CA 1.492 58.935 57.345 0.163 0.000 1.253 57 W CB -2.369 27.292 29.460 0.335 0.000 1.146 57 W HN 0.537 nan 8.180 nan 0.000 0.507 58 P HA -0.176 nan 4.420 nan 0.000 0.220 58 P C 1.531 179.071 177.300 0.400 0.000 1.148 58 P CA 2.603 65.939 63.100 0.393 0.000 0.803 58 P CB -0.589 31.339 31.700 0.380 0.000 0.782 59 T N -3.609 111.037 114.554 0.153 0.000 3.051 59 T HA -0.019 4.331 4.350 -0.000 0.000 0.269 59 T C 1.453 176.364 174.700 0.352 0.000 1.127 59 T CA 0.798 63.068 62.100 0.284 0.000 1.107 59 T CB -0.978 67.995 68.868 0.176 0.000 0.898 59 T HN 0.087 nan 8.240 nan 0.000 0.517 60 L N 0.175 121.446 121.223 0.081 0.000 2.616 60 L HA 0.248 4.588 4.340 -0.000 0.000 0.229 60 L C 2.452 179.062 176.870 -0.434 0.000 1.110 60 L CA -0.141 54.500 54.840 -0.331 0.000 0.884 60 L CB -0.074 41.503 42.059 -0.804 0.000 1.115 60 L HN 0.112 nan 8.230 nan 0.000 0.481 61 V N 0.691 120.576 119.914 -0.048 0.000 2.252 61 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 61 V C 2.779 178.862 176.094 -0.017 0.000 1.056 61 V CA 2.829 65.093 62.300 -0.059 0.000 1.022 61 V CB -0.971 30.659 31.823 -0.322 0.000 0.641 61 V HN 0.680 nan 8.190 nan 0.000 0.445 62 T N -3.306 111.304 114.554 0.093 0.000 2.915 62 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 62 T C 1.712 176.493 174.700 0.135 0.000 1.071 62 T CA 1.868 64.049 62.100 0.136 0.000 1.132 62 T CB -0.593 68.455 68.868 0.300 0.000 0.878 62 T HN 0.482 nan 8.240 nan 0.000 0.479 63 T N 1.355 115.933 114.554 0.040 0.000 2.812 63 T HA 0.200 4.550 4.350 -0.000 0.000 0.264 63 T C 0.533 175.301 174.700 0.114 0.000 1.042 63 T CA 0.422 62.530 62.100 0.013 0.000 1.140 63 T CB -0.362 68.421 68.868 -0.142 0.000 0.870 63 T HN 0.259 nan 8.240 nan 0.000 0.445 69 Q N 0.381 120.167 119.800 -0.023 0.000 2.488 69 Q HA -0.064 4.276 4.340 -0.000 0.000 0.211 69 Q C 2.195 177.889 176.000 -0.509 0.000 0.967 69 Q CA 1.621 57.184 55.803 -0.399 0.000 0.926 69 Q CB -0.002 28.135 28.738 -1.002 0.000 0.992 69 Q HN 1.130 nan 8.270 nan 0.000 0.506 70 C N -1.089 118.050 119.300 -0.268 0.000 2.401 70 C HA -0.114 4.346 4.460 -0.000 0.000 0.286 70 C C 1.648 176.201 174.990 -0.728 0.000 1.332 70 C CA 0.048 58.805 59.018 -0.435 0.000 1.795 70 C CB -1.379 26.108 27.740 -0.421 0.000 1.922 70 C HN 0.286 nan 8.230 nan 0.000 0.520 71 F N 2.101 121.954 119.950 -0.162 0.000 2.692 71 F HA 0.249 4.776 4.527 -0.000 0.000 0.303 71 F C 1.505 177.279 175.800 -0.043 0.000 1.114 71 F CA -0.092 57.871 58.000 -0.062 0.000 1.361 71 F CB -0.457 38.572 39.000 0.047 0.000 1.063 71 F HN 0.048 nan 8.300 nan 0.000 0.550 72 S N 0.810 116.531 115.700 0.035 0.000 2.572 72 S HA 0.096 4.566 4.470 -0.000 0.000 0.279 72 S C 0.522 175.175 174.600 0.090 0.000 1.341 72 S CA -0.600 57.609 58.200 0.015 0.000 1.043 72 S CB 0.582 63.760 63.200 -0.037 0.000 0.887 72 S HN 0.287 nan 8.310 nan 0.000 0.516 73 R N 2.056 122.574 120.500 0.031 0.000 2.242 73 R HA 0.144 4.484 4.340 -0.000 0.000 0.334 73 R C -1.478 174.797 176.300 -0.041 0.000 1.071 73 R CA -0.134 55.991 56.100 0.041 0.000 0.922 73 R CB -0.004 30.309 30.300 0.022 0.000 1.023 73 R HN 0.558 nan 8.270 nan 0.000 0.458 74 Y N 6.308 126.574 120.300 -0.056 0.000 2.350 74 Y HA 0.261 4.811 4.550 -0.000 0.000 0.340 74 Y C -1.665 174.175 175.900 -0.100 0.000 1.006 74 Y CA -2.192 55.855 58.100 -0.088 0.000 1.166 74 Y CB 1.076 39.486 38.460 -0.083 0.000 1.168 74 Y HN 0.598 nan 8.280 nan 0.000 0.502 75 P HA -0.050 nan 4.420 nan 0.000 0.267 75 P C 0.330 177.604 177.300 -0.044 0.000 1.200 75 P CA 0.147 63.214 63.100 -0.055 0.000 0.772 75 P CB 0.885 32.528 31.700 -0.096 0.000 0.855 76 D N 0.710 121.127 120.400 0.027 0.000 2.149 76 D HA -0.225 4.414 4.640 -0.000 0.000 0.194 76 D C 1.613 177.940 176.300 0.044 0.000 1.001 76 D CA 1.561 55.583 54.000 0.037 0.000 0.849 76 D CB -0.599 40.235 40.800 0.056 0.000 0.939 76 D HN 0.641 nan 8.370 nan 0.000 0.449 77 H N -0.653 118.431 119.070 0.024 0.000 2.545 77 H HA 0.050 4.606 4.556 -0.000 0.000 0.282 77 H C 1.324 176.693 175.328 0.068 0.000 1.020 77 H CA 0.551 56.618 56.048 0.032 0.000 1.243 77 H CB -0.325 29.454 29.762 0.027 0.000 1.377 77 H HN 0.213 nan 8.280 nan 0.000 0.581 78 M N 0.432 119.839 119.600 -0.322 0.000 2.404 78 M HA 0.135 4.615 4.480 -0.000 0.000 0.271 78 M C 1.386 177.695 176.300 0.016 0.000 1.128 78 M CA -0.045 55.191 55.300 -0.108 0.000 0.982 78 M CB 0.554 33.022 32.600 -0.221 0.000 1.445 78 M HN 0.053 nan 8.290 nan 0.000 0.495 79 K N 0.429 120.792 120.400 -0.061 0.000 2.283 79 K HA -0.094 4.226 4.320 -0.000 0.000 0.202 79 K C 2.160 178.633 176.600 -0.211 0.000 1.048 79 K CA 1.022 57.248 56.287 -0.101 0.000 0.948 79 K CB -0.005 32.457 32.500 -0.063 0.000 0.742 79 K HN 0.292 nan 8.250 nan 0.000 0.458 80 R N 0.198 120.525 120.500 -0.288 0.000 2.328 80 R HA -0.043 4.297 4.340 -0.000 0.000 0.207 80 R C 0.900 176.884 176.300 -0.526 0.000 1.056 80 R CA 1.159 57.021 56.100 -0.397 0.000 1.016 80 R CB -1.220 28.831 30.300 -0.415 0.000 0.872 80 R HN 0.419 nan 8.270 nan 0.000 0.471 81 H N -0.760 118.206 119.070 -0.172 0.000 2.594 81 H HA 0.302 4.858 4.556 -0.000 0.000 0.279 81 H C -0.452 174.684 175.328 -0.321 0.000 1.042 81 H CA -0.286 55.645 56.048 -0.194 0.000 1.177 81 H CB 0.225 29.819 29.762 -0.280 0.000 1.524 81 H HN 0.355 nan 8.280 nan 0.000 0.537 82 D N 1.021 121.118 120.400 -0.504 0.000 2.522 82 D HA -0.055 4.585 4.640 -0.000 0.000 0.218 82 D C 1.135 177.187 176.300 -0.413 0.000 1.149 82 D CA -0.548 52.923 54.000 -0.881 0.000 0.981 82 D CB -0.454 39.688 40.800 -1.096 0.000 1.041 82 D HN 0.065 nan 8.370 nan 0.000 0.518 83 F N 3.067 122.752 119.950 -0.441 0.000 2.120 83 F HA -0.205 4.321 4.527 -0.000 0.000 0.300 83 F C 1.106 176.672 175.800 -0.391 0.000 1.095 83 F CA 1.558 59.286 58.000 -0.453 0.000 1.249 83 F CB -0.261 38.363 39.000 -0.627 0.000 0.995 83 F HN 0.212 nan 8.300 nan 0.000 0.480 84 F N 0.993 120.711 119.950 -0.387 0.000 2.113 84 F HA -0.082 4.445 4.527 -0.000 0.000 0.297 84 F C 2.364 177.983 175.800 -0.302 0.000 1.103 84 F CA 1.654 59.414 58.000 -0.399 0.000 1.248 84 F CB -0.940 37.983 39.000 -0.127 0.000 0.999 84 F HN -0.135 nan 8.300 nan 0.000 0.475 85 K N 0.113 120.416 120.400 -0.161 0.000 2.148 85 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 85 K C 2.214 178.763 176.600 -0.086 0.000 1.050 85 K CA 1.444 57.636 56.287 -0.159 0.000 0.942 85 K CB -0.413 31.942 32.500 -0.241 0.000 0.724 85 K HN 0.306 nan 8.250 nan 0.000 0.446 86 S N 0.782 116.341 115.700 -0.235 0.000 2.447 86 S HA -0.034 4.436 4.470 -0.000 0.000 0.233 86 S C 2.058 176.542 174.600 -0.193 0.000 1.006 86 S CA 0.789 58.868 58.200 -0.202 0.000 0.957 86 S CB -0.036 63.025 63.200 -0.232 0.000 0.773 86 S HN 0.258 nan 8.310 nan 0.000 0.507 87 A N 1.009 123.654 122.820 -0.292 0.000 2.208 87 A HA 0.409 4.729 4.320 -0.000 0.000 0.209 87 A C 0.996 178.596 177.584 0.027 0.000 1.161 87 A CA 0.143 52.082 52.037 -0.163 0.000 0.782 87 A CB -0.310 18.546 19.000 -0.241 0.000 0.816 87 A HN 0.488 nan 8.150 nan 0.000 0.477 88 M N -0.013 119.641 119.600 0.091 0.000 2.288 88 M HA 0.243 4.723 4.480 -0.000 0.000 0.334 88 M C -1.697 174.652 176.300 0.083 0.000 1.150 88 M CA -2.280 53.138 55.300 0.197 0.000 1.118 88 M CB 0.328 33.190 32.600 0.437 0.000 1.501 88 M HN -0.026 nan 8.290 nan 0.000 0.462 89 P HA 0.049 nan 4.420 nan 0.000 0.245 89 P C 0.816 178.221 177.300 0.175 0.000 1.203 89 P CA 0.542 63.734 63.100 0.154 0.000 0.792 89 P CB 0.230 31.892 31.700 -0.064 0.000 0.997 90 E N -0.034 120.223 120.200 0.095 0.000 2.118 90 E HA 0.167 4.517 4.350 -0.000 0.000 0.195 90 E C 1.373 178.020 176.600 0.078 0.000 0.992 90 E CA 1.015 57.462 56.400 0.077 0.000 0.804 90 E CB -1.108 28.626 29.700 0.056 0.000 0.741 90 E HN 0.642 nan 8.360 nan 0.000 0.458 91 G N -0.365 108.487 108.800 0.087 0.000 2.549 91 G HA2 0.007 3.967 3.960 -0.000 0.000 0.404 91 G HA3 0.007 3.967 3.960 -0.000 0.000 0.404 91 G C -0.757 174.204 174.900 0.103 0.000 1.292 91 G CA -0.452 44.657 45.100 0.014 0.000 0.935 91 G HN 0.642 nan 8.290 nan 0.000 0.512 92 Y N -3.092 117.287 120.300 0.132 0.000 2.588 92 Y HA 0.779 5.329 4.550 -0.000 0.000 0.343 92 Y C -0.112 175.892 175.900 0.172 0.000 1.065 92 Y CA -1.602 56.611 58.100 0.188 0.000 1.038 92 Y CB 1.162 39.817 38.460 0.326 0.000 1.297 92 Y HN 0.682 nan 8.280 nan 0.000 0.467 93 V N 2.351 122.490 119.914 0.374 0.000 2.481 93 V HA 0.375 4.495 4.120 -0.000 0.000 0.286 93 V C -0.546 175.758 176.094 0.349 0.000 1.042 93 V CA -0.504 61.955 62.300 0.265 0.000 0.928 93 V CB 1.346 33.269 31.823 0.166 0.000 0.986 93 V HN 0.839 nan 8.190 nan 0.000 0.462 94 Q N 3.541 123.521 119.800 0.300 0.000 2.327 94 Q HA 0.475 4.815 4.340 -0.000 0.000 0.270 94 Q C -0.957 175.138 176.000 0.160 0.000 1.022 94 Q CA -0.477 55.499 55.803 0.288 0.000 0.773 94 Q CB 1.572 30.550 28.738 0.400 0.000 1.251 94 Q HN 0.812 nan 8.270 nan 0.000 0.457 95 E N 3.166 123.418 120.200 0.087 0.000 2.195 95 E HA 0.576 4.926 4.350 -0.000 0.000 0.271 95 E C -0.940 175.654 176.600 -0.009 0.000 0.923 95 E CA -0.837 55.583 56.400 0.032 0.000 0.790 95 E CB 2.053 31.750 29.700 -0.006 0.000 1.155 95 E HN 0.423 nan 8.360 nan 0.000 0.402 96 R N 0.846 121.346 120.500 -0.002 0.000 2.771 96 R HA 0.460 4.800 4.340 -0.000 0.000 0.274 96 R C -1.063 175.223 176.300 -0.024 0.000 0.987 96 R CA -0.809 55.269 56.100 -0.037 0.000 0.908 96 R CB 2.410 32.703 30.300 -0.012 0.000 1.213 96 R HN 0.402 nan 8.270 nan 0.000 0.468 97 T N 2.708 117.248 114.554 -0.024 0.000 2.771 97 T HA 0.506 4.856 4.350 -0.000 0.000 0.281 97 T C -0.014 174.592 174.700 -0.157 0.000 0.982 97 T CA -0.407 61.685 62.100 -0.014 0.000 0.978 97 T CB 0.745 69.652 68.868 0.065 0.000 0.930 97 T HN 0.298 nan 8.240 nan 0.000 0.447 98 I N 2.620 123.060 120.570 -0.217 0.000 2.382 98 I HA 0.303 4.473 4.170 -0.000 0.000 0.285 98 I C 0.038 175.880 176.117 -0.458 0.000 1.007 98 I CA -0.488 60.496 61.300 -0.526 0.000 1.142 98 I CB 1.594 39.183 38.000 -0.686 0.000 1.289 98 I HN 0.481 nan 8.210 nan 0.000 0.453 99 S N 6.258 121.687 115.700 -0.452 0.000 2.448 99 S HA 0.505 4.975 4.470 -0.000 0.000 0.320 99 S C -0.456 173.930 174.600 -0.356 0.000 1.071 99 S CA -0.455 57.569 58.200 -0.294 0.000 1.113 99 S CB 0.269 63.351 63.200 -0.197 0.000 0.972 99 S HN 0.246 nan 8.310 nan 0.000 0.465 100 F N 2.833 122.677 119.950 -0.177 0.000 2.424 100 F HA 0.328 4.855 4.527 -0.000 0.000 0.356 100 F C 0.754 176.495 175.800 -0.098 0.000 1.110 100 F CA -0.858 57.080 58.000 -0.104 0.000 1.161 100 F CB 0.604 39.561 39.000 -0.071 0.000 1.115 100 F HN 0.273 nan 8.300 nan 0.000 0.507 101 K N 3.884 124.324 120.400 0.067 0.000 2.491 101 K HA -0.054 4.266 4.320 -0.000 0.000 0.279 101 K C 0.262 176.881 176.600 0.031 0.000 1.026 101 K CA 0.425 56.725 56.287 0.021 0.000 1.070 101 K CB -0.178 32.333 32.500 0.017 0.000 0.887 101 K HN 0.646 nan 8.250 nan 0.000 0.481 102 D N 1.816 122.213 120.400 -0.005 0.000 2.911 102 D HA -0.235 4.405 4.640 -0.000 0.000 0.227 102 D C -0.303 175.984 176.300 -0.023 0.000 1.164 102 D CA 1.410 55.402 54.000 -0.014 0.000 0.782 102 D CB -0.519 40.281 40.800 -0.001 0.000 1.094 102 D HN 0.719 nan 8.370 nan 0.000 0.425 103 D N -1.977 118.396 120.400 -0.045 0.000 3.057 103 D HA 0.569 5.209 4.640 -0.000 0.000 0.328 103 D C 0.585 176.699 176.300 -0.309 0.000 1.317 103 D CA 0.233 54.166 54.000 -0.113 0.000 0.973 103 D CB 0.723 41.516 40.800 -0.012 0.000 1.424 103 D HN 0.002 nan 8.370 nan 0.000 0.569 104 G N -0.846 107.470 108.800 -0.807 0.000 2.510 104 G HA2 0.513 4.473 3.960 -0.000 0.000 0.280 104 G HA3 0.513 4.473 3.960 -0.000 0.000 0.280 104 G C -0.516 173.870 174.900 -0.858 0.000 1.386 104 G CA -0.333 44.040 45.100 -1.212 0.000 1.047 104 G HN 0.665 nan 8.290 nan 0.000 0.527 105 N N -2.837 115.531 118.700 -0.553 0.000 2.321 105 N HA 0.505 5.245 4.740 -0.000 0.000 0.290 105 N C -1.797 173.895 175.510 0.303 0.000 1.212 105 N CA -0.841 52.179 53.050 -0.050 0.000 0.767 105 N CB 1.547 39.994 38.487 -0.067 0.000 1.494 105 N HN 0.336 nan 8.380 nan 0.000 0.479 106 Y N -0.126 120.372 120.300 0.331 0.000 2.361 106 Y HA 0.498 5.048 4.550 -0.000 0.000 0.332 106 Y C 0.087 176.037 175.900 0.083 0.000 1.101 106 Y CA -0.989 57.253 58.100 0.237 0.000 1.137 106 Y CB 1.458 40.050 38.460 0.221 0.000 1.207 106 Y HN 0.371 nan 8.280 nan 0.000 0.463 107 K N 1.661 122.198 120.400 0.228 0.000 2.292 107 K HA 0.620 4.940 4.320 -0.000 0.000 0.257 107 K C -0.701 175.948 176.600 0.083 0.000 0.940 107 K CA -0.780 55.577 56.287 0.115 0.000 0.811 107 K CB 1.930 34.479 32.500 0.081 0.000 1.120 107 K HN 0.758 nan 8.250 nan 0.000 0.428 108 T N -0.330 114.259 114.554 0.058 0.000 2.893 108 T HA 0.526 4.876 4.350 -0.000 0.000 0.291 108 T C -0.652 174.074 174.700 0.043 0.000 1.028 108 T CA -1.045 61.078 62.100 0.039 0.000 0.995 108 T CB 2.027 70.920 68.868 0.042 0.000 1.051 108 T HN 0.578 nan 8.240 nan 0.000 0.470 109 R N 1.038 121.563 120.500 0.041 0.000 2.514 109 R HA 0.707 5.047 4.340 -0.000 0.000 0.296 109 R C -1.535 174.803 176.300 0.063 0.000 1.012 109 R CA -0.592 55.540 56.100 0.053 0.000 0.897 109 R CB 1.542 31.867 30.300 0.041 0.000 1.184 109 R HN 1.020 nan 8.270 nan 0.000 0.440 110 A N 3.502 126.376 122.820 0.091 0.000 2.413 110 A HA 0.559 4.879 4.320 -0.000 0.000 0.307 110 A C -1.209 176.430 177.584 0.091 0.000 1.087 110 A CA -0.745 51.349 52.037 0.095 0.000 0.750 110 A CB 1.772 20.848 19.000 0.127 0.000 1.296 110 A HN 0.755 nan 8.150 nan 0.000 0.423 111 E N 0.512 120.745 120.200 0.055 0.000 2.176 111 E HA 0.517 4.867 4.350 -0.000 0.000 0.267 111 E C -1.464 175.107 176.600 -0.050 0.000 0.893 111 E CA -0.654 55.757 56.400 0.019 0.000 0.761 111 E CB 2.254 31.966 29.700 0.020 0.000 1.133 111 E HN 0.334 nan 8.360 nan 0.000 0.409 112 V N 4.502 124.295 119.914 -0.202 0.000 2.378 112 V HA 0.434 4.554 4.120 -0.000 0.000 0.288 112 V C -0.304 175.582 176.094 -0.345 0.000 1.016 112 V CA -0.551 61.557 62.300 -0.320 0.000 0.840 112 V CB 1.018 32.508 31.823 -0.555 0.000 0.994 112 V HN 0.675 nan 8.190 nan 0.000 0.431 113 K N 3.447 123.723 120.400 -0.205 0.000 2.625 113 K HA 0.536 4.856 4.320 -0.000 0.000 0.284 113 K C -1.566 174.961 176.600 -0.122 0.000 0.984 113 K CA -0.899 55.327 56.287 -0.101 0.000 0.865 113 K CB 1.367 33.851 32.500 -0.026 0.000 1.468 113 K HN 0.209 nan 8.250 nan 0.000 0.407 114 F N 1.609 121.544 119.950 -0.025 0.000 2.484 114 F HA 0.180 4.707 4.527 -0.000 0.000 0.360 114 F C 0.284 176.073 175.800 -0.018 0.000 1.101 114 F CA 0.401 58.386 58.000 -0.026 0.000 1.251 114 F CB 1.082 40.050 39.000 -0.054 0.000 1.132 114 F HN 0.444 nan 8.300 nan 0.000 0.570 115 E N 2.554 122.842 120.200 0.148 0.000 2.346 115 E HA 0.412 4.762 4.350 -0.000 0.000 0.239 115 E C 0.598 177.262 176.600 0.108 0.000 0.943 115 E CA -0.195 56.262 56.400 0.095 0.000 0.751 115 E CB 1.024 30.751 29.700 0.044 0.000 1.241 115 E HN 0.868 nan 8.360 nan 0.000 0.423 116 G N 3.983 112.847 108.800 0.107 0.000 2.561 116 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.289 116 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.289 116 G C 0.574 175.555 174.900 0.134 0.000 1.169 116 G CA 0.500 45.648 45.100 0.079 0.000 0.980 116 G HN 0.674 nan 8.290 nan 0.000 0.550 117 D N 0.402 120.866 120.400 0.107 0.000 2.340 117 D HA 0.325 4.965 4.640 -0.000 0.000 0.220 117 D C 0.945 177.372 176.300 0.213 0.000 1.039 117 D CA 1.281 55.358 54.000 0.128 0.000 0.866 117 D CB 0.096 40.930 40.800 0.058 0.000 0.913 117 D HN 0.503 nan 8.370 nan 0.000 0.523 118 T N 0.847 115.521 114.554 0.200 0.000 2.876 118 T HA 0.311 4.661 4.350 -0.000 0.000 0.289 118 T C -0.839 173.800 174.700 -0.102 0.000 1.014 118 T CA -0.856 61.287 62.100 0.072 0.000 0.986 118 T CB 2.023 70.906 68.868 0.024 0.000 1.021 118 T HN 0.027 nan 8.240 nan 0.000 0.458 119 L N 4.863 125.928 121.223 -0.263 0.000 2.281 119 L HA 0.601 4.941 4.340 -0.000 0.000 0.285 119 L C -1.028 175.733 176.870 -0.182 0.000 1.074 119 L CA -0.220 54.310 54.840 -0.517 0.000 0.817 119 L CB 0.514 42.364 42.059 -0.348 0.000 1.168 119 L HN 0.407 nan 8.230 nan 0.000 0.434 120 V N 5.051 124.867 119.914 -0.163 0.000 2.555 120 V HA 0.419 4.539 4.120 -0.000 0.000 0.302 120 V C -0.148 175.928 176.094 -0.030 0.000 1.038 120 V CA -0.903 61.362 62.300 -0.058 0.000 0.887 120 V CB 1.948 33.749 31.823 -0.036 0.000 0.991 120 V HN 0.787 nan 8.190 nan 0.000 0.434 121 N N 3.753 122.472 118.700 0.032 0.000 2.479 121 N HA 0.396 5.136 4.740 -0.000 0.000 0.261 121 N C -0.719 174.846 175.510 0.091 0.000 0.979 121 N CA -0.523 52.568 53.050 0.068 0.000 0.930 121 N CB 1.116 39.687 38.487 0.139 0.000 1.172 121 N HN 0.604 nan 8.380 nan 0.000 0.499 122 R N 3.672 124.212 120.500 0.067 0.000 2.288 122 R HA 0.491 4.831 4.340 -0.000 0.000 0.326 122 R C -0.585 175.759 176.300 0.072 0.000 0.959 122 R CA -0.638 55.501 56.100 0.066 0.000 0.834 122 R CB 0.910 31.233 30.300 0.039 0.000 1.157 122 R HN 0.501 nan 8.270 nan 0.000 0.470 123 I N 0.230 120.852 120.570 0.087 0.000 2.530 123 I HA 0.172 4.342 4.170 -0.000 0.000 0.297 123 I C 0.090 176.221 176.117 0.025 0.000 1.011 123 I CA -0.704 60.639 61.300 0.072 0.000 1.107 123 I CB 2.207 40.270 38.000 0.105 0.000 1.285 123 I HN 0.304 nan 8.210 nan 0.000 0.436 124 E N 6.481 126.683 120.200 0.004 0.000 2.171 124 E HA 0.674 5.024 4.350 -0.000 0.000 0.271 124 E C -1.604 174.965 176.600 -0.052 0.000 0.916 124 E CA -0.728 55.650 56.400 -0.038 0.000 0.774 124 E CB 1.854 31.540 29.700 -0.024 0.000 1.128 124 E HN 0.601 nan 8.360 nan 0.000 0.403 125 L N 3.534 124.688 121.223 -0.116 0.000 2.386 125 L HA 0.738 5.078 4.340 -0.000 0.000 0.271 125 L C -0.762 176.039 176.870 -0.115 0.000 0.993 125 L CA -0.635 54.131 54.840 -0.123 0.000 0.819 125 L CB 1.783 43.712 42.059 -0.216 0.000 1.294 125 L HN 0.622 nan 8.230 nan 0.000 0.414 126 K N 3.178 123.566 120.400 -0.019 0.000 2.426 126 K HA 0.744 5.064 4.320 -0.000 0.000 0.254 126 K C -0.889 175.812 176.600 0.170 0.000 0.936 126 K CA -0.460 55.852 56.287 0.041 0.000 0.801 126 K CB 1.985 34.508 32.500 0.039 0.000 1.139 126 K HN 0.715 nan 8.250 nan 0.000 0.424 127 G N 4.581 113.532 108.800 0.252 0.000 2.530 127 G HA2 0.646 4.606 3.960 -0.000 0.000 0.316 127 G HA3 0.646 4.606 3.960 -0.000 0.000 0.316 127 G C -0.862 174.314 174.900 0.461 0.000 1.298 127 G CA -0.820 44.610 45.100 0.550 0.000 0.948 127 G HN 0.723 nan 8.290 nan 0.000 0.486 128 I N -1.173 119.628 120.570 0.385 0.000 2.934 128 I HA 0.692 4.862 4.170 -0.000 0.000 0.306 128 I C -0.473 175.640 176.117 -0.006 0.000 1.110 128 I CA -0.986 60.428 61.300 0.190 0.000 1.019 128 I CB 2.667 40.719 38.000 0.085 0.000 1.227 128 I HN 0.448 nan 8.210 nan 0.000 0.434 129 D N 1.295 121.699 120.400 0.006 0.000 3.041 129 D HA -0.202 4.438 4.640 -0.000 0.000 0.220 129 D C -0.579 175.593 176.300 -0.213 0.000 1.157 129 D CA 1.125 55.063 54.000 -0.103 0.000 0.876 129 D CB -1.436 39.278 40.800 -0.143 0.000 1.107 129 D HN 0.456 nan 8.370 nan 0.000 0.422 130 F N 1.001 120.952 119.950 0.003 0.000 2.429 130 F HA 0.192 4.719 4.527 -0.000 0.000 0.348 130 F C 1.689 177.475 175.800 -0.024 0.000 1.109 130 F CA -0.089 57.892 58.000 -0.032 0.000 1.232 130 F CB 0.649 39.618 39.000 -0.051 0.000 1.157 130 F HN -0.404 nan 8.300 nan 0.000 0.564 131 K N 1.854 122.330 120.400 0.126 0.000 2.412 131 K HA 0.172 4.492 4.320 -0.000 0.000 0.281 131 K C 1.130 177.775 176.600 0.075 0.000 1.027 131 K CA 0.454 56.784 56.287 0.072 0.000 0.989 131 K CB 0.775 33.295 32.500 0.034 0.000 0.935 131 K HN 0.832 nan 8.250 nan 0.000 0.475 132 E N 2.355 122.589 120.200 0.057 0.000 2.153 132 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 132 E C 0.687 177.297 176.600 0.016 0.000 0.988 132 E CA 1.799 58.227 56.400 0.047 0.000 0.811 132 E CB -0.215 nan 29.700 nan 0.000 0.746 132 E HN 0.739 nan 8.360 nan 0.000 0.466 133 D N -1.249 119.158 120.400 0.013 0.000 2.957 133 D HA 0.362 5.002 4.640 -0.000 0.000 0.352 133 D C 0.410 176.709 176.300 -0.002 0.000 1.352 133 D CA 0.414 54.415 54.000 0.001 0.000 0.831 133 D CB 0.212 41.014 40.800 0.004 0.000 1.147 133 D HN 0.376 nan 8.370 nan 0.000 0.467 134 G N -0.364 108.434 108.800 -0.002 0.000 2.532 134 G HA2 0.042 4.002 3.960 -0.000 0.000 0.291 134 G HA3 0.042 4.002 3.960 -0.000 0.000 0.291 134 G C 1.051 175.929 174.900 -0.037 0.000 1.349 134 G CA -0.473 44.625 45.100 -0.005 0.000 1.038 134 G HN 0.150 nan 8.290 nan 0.000 0.518 135 N N -0.837 117.839 118.700 -0.041 0.000 2.289 135 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 135 N C 1.990 177.398 175.510 -0.170 0.000 1.016 135 N CA 0.743 53.751 53.050 -0.070 0.000 0.872 135 N CB -0.062 38.405 38.487 -0.034 0.000 0.973 135 N HN 0.394 nan 8.380 nan 0.000 0.433 136 I N 0.566 120.995 120.570 -0.235 0.000 2.315 136 I HA -0.085 4.085 4.170 -0.000 0.000 0.233 136 I C 2.188 178.004 176.117 -0.501 0.000 1.067 136 I CA 0.458 61.496 61.300 -0.436 0.000 1.376 136 I CB -0.423 37.200 38.000 -0.628 0.000 1.143 136 I HN -0.062 nan 8.210 nan 0.000 0.421 137 L N 0.475 121.473 121.223 -0.374 0.000 2.127 137 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 137 L C 2.309 179.060 176.870 -0.199 0.000 1.089 137 L CA 1.458 56.103 54.840 -0.324 0.000 0.757 137 L CB -1.044 40.919 42.059 -0.160 0.000 0.899 137 L HN 0.452 nan 8.230 nan 0.000 0.434 138 G N -2.700 106.025 108.800 -0.125 0.000 2.744 138 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.211 138 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.211 138 G C 0.356 175.295 174.900 0.065 0.000 1.143 138 G CA -0.191 44.900 45.100 -0.014 0.000 0.788 138 G HN 0.606 nan 8.290 nan 0.000 0.534 139 H N -0.327 118.670 119.070 -0.121 0.000 2.672 139 H HA -0.113 4.443 4.556 -0.000 0.000 0.325 139 H C 0.697 175.993 175.328 -0.054 0.000 1.158 139 H CA 1.189 57.176 56.048 -0.101 0.000 1.134 139 H CB -1.042 28.661 29.762 -0.098 0.000 1.553 139 H HN 0.485 nan 8.280 nan 0.000 0.419 140 K N 0.637 121.048 120.400 0.017 0.000 2.374 140 K HA 0.239 4.559 4.320 -0.000 0.000 0.196 140 K C 0.905 177.526 176.600 0.034 0.000 1.023 140 K CA 0.030 56.332 56.287 0.026 0.000 1.103 140 K CB 0.976 33.481 32.500 0.008 0.000 0.848 140 K HN 0.216 nan 8.250 nan 0.000 0.528 141 L N 2.068 123.307 121.223 0.027 0.000 2.326 141 L HA 0.177 4.517 4.340 -0.000 0.000 0.278 141 L C 0.393 177.330 176.870 0.111 0.000 1.092 141 L CA -0.485 54.384 54.840 0.049 0.000 0.810 141 L CB 0.869 42.919 42.059 -0.014 0.000 1.153 141 L HN 0.087 nan 8.230 nan 0.000 0.439 142 E N 1.057 121.330 120.200 0.123 0.000 2.437 142 E HA -0.124 4.226 4.350 -0.000 0.000 0.263 142 E C -0.871 175.869 176.600 0.234 0.000 1.030 142 E CA 0.173 56.669 56.400 0.160 0.000 0.934 142 E CB 0.465 30.242 29.700 0.128 0.000 0.943 142 E HN 0.312 nan 8.360 nan 0.000 0.444 143 Y N 4.977 125.346 120.300 0.115 0.000 2.623 143 Y HA 0.082 4.632 4.550 -0.000 0.000 0.341 143 Y C -0.688 175.300 175.900 0.147 0.000 1.292 143 Y CA -0.243 57.940 58.100 0.139 0.000 1.840 143 Y CB -0.908 37.616 38.460 0.105 0.000 1.865 143 Y HN 0.504 nan 8.280 nan 0.000 0.440 144 N N 0.837 119.553 118.700 0.026 0.000 3.364 144 N HA 0.411 5.151 4.740 -0.000 0.000 0.294 144 N C -2.309 173.315 175.510 0.190 0.000 1.562 144 N CA -1.014 52.059 53.050 0.039 0.000 0.862 144 N CB 1.373 39.909 38.487 0.082 0.000 1.691 144 N HN 0.113 nan 8.380 nan 0.000 0.572 145 Y N -1.168 119.154 120.300 0.036 0.000 2.565 145 Y HA 0.467 5.017 4.550 -0.000 0.000 0.330 145 Y C -1.570 174.372 175.900 0.071 0.000 1.150 145 Y CA -0.715 57.439 58.100 0.090 0.000 1.055 145 Y CB 1.729 40.236 38.460 0.078 0.000 1.337 145 Y HN 0.651 nan 8.280 nan 0.000 0.457 146 N N 1.010 119.684 118.700 -0.043 0.000 2.525 146 N HA 0.441 5.181 4.740 -0.000 0.000 0.288 146 N C -1.209 174.209 175.510 -0.154 0.000 1.242 146 N CA -0.751 52.231 53.050 -0.113 0.000 0.905 146 N CB 1.914 40.233 38.487 -0.279 0.000 1.258 146 N HN 0.436 nan 8.380 nan 0.000 0.551 147 S N -0.239 115.320 115.700 -0.236 0.000 2.584 147 S HA 0.322 4.792 4.470 -0.000 0.000 0.273 147 S C -0.780 173.528 174.600 -0.486 0.000 1.311 147 S CA -0.225 57.885 58.200 -0.150 0.000 1.034 147 S CB 0.101 63.271 63.200 -0.049 0.000 0.939 147 S HN 0.422 nan 8.310 nan 0.000 0.513 148 H N 0.724 119.824 119.070 0.049 0.000 2.961 148 H HA 0.439 4.995 4.556 -0.000 0.000 0.371 148 H C -0.834 174.452 175.328 -0.070 0.000 1.190 148 H CA -0.895 55.141 56.048 -0.020 0.000 1.138 148 H CB 0.991 30.730 29.762 -0.039 0.000 1.816 148 H HN 0.382 nan 8.280 nan 0.000 0.551 149 N N 0.960 119.628 118.700 -0.052 0.000 2.426 149 N HA 0.250 4.990 4.740 -0.000 0.000 0.275 149 N C -0.951 174.246 175.510 -0.523 0.000 1.019 149 N CA -0.484 52.373 53.050 -0.321 0.000 0.941 149 N CB 1.944 39.995 38.487 -0.728 0.000 1.123 149 N HN 0.215 nan 8.380 nan 0.000 0.486 150 V N 4.014 123.643 119.914 -0.476 0.000 2.304 150 V HA 0.205 4.325 4.120 -0.000 0.000 0.269 150 V C -0.645 175.243 176.094 -0.343 0.000 1.036 150 V CA -0.611 61.367 62.300 -0.537 0.000 0.840 150 V CB -0.713 30.770 31.823 -0.568 0.000 1.036 150 V HN 0.467 nan 8.190 nan 0.000 0.466 151 Y N 5.107 125.440 120.300 0.056 0.000 2.393 151 Y HA 0.400 4.950 4.550 -0.000 0.000 0.338 151 Y C 0.489 176.408 175.900 0.032 0.000 1.029 151 Y CA -0.457 57.681 58.100 0.064 0.000 1.239 151 Y CB 0.506 39.007 38.460 0.068 0.000 1.170 151 Y HN 0.361 nan 8.280 nan 0.000 0.515 152 I N 3.134 123.711 120.570 0.013 0.000 2.377 152 I HA 0.318 4.488 4.170 -0.000 0.000 0.293 152 I C 0.164 176.268 176.117 -0.023 0.000 0.987 152 I CA -0.326 60.933 61.300 -0.068 0.000 1.185 152 I CB 1.789 39.592 38.000 -0.330 0.000 1.341 152 I HN 0.517 nan 8.210 nan 0.000 0.455 153 T N 4.372 118.936 114.554 0.017 0.000 2.906 153 T HA 0.727 5.077 4.350 -0.000 0.000 0.295 153 T C -0.369 174.326 174.700 -0.008 0.000 1.061 153 T CA -0.410 61.710 62.100 0.034 0.000 1.000 153 T CB 1.695 70.594 68.868 0.052 0.000 1.103 153 T HN 0.705 nan 8.240 nan 0.000 0.486 154 A N 2.356 125.180 122.820 0.006 0.000 2.445 154 A HA 0.431 4.751 4.320 -0.000 0.000 0.242 154 A C 0.140 177.690 177.584 -0.057 0.000 1.075 154 A CA -0.148 51.864 52.037 -0.042 0.000 0.777 154 A CB 0.089 19.089 19.000 -0.001 0.000 1.013 154 A HN 0.772 nan 8.150 nan 0.000 0.493 155 D N 1.836 122.169 120.400 -0.111 0.000 2.483 155 D HA 0.408 5.048 4.640 -0.000 0.000 0.281 155 D C 1.284 177.542 176.300 -0.070 0.000 1.174 155 D CA 0.306 54.255 54.000 -0.084 0.000 0.938 155 D CB 0.435 41.166 40.800 -0.115 0.000 1.002 155 D HN 0.588 nan 8.370 nan 0.000 0.501 156 K N 1.638 122.017 120.400 -0.035 0.000 2.152 156 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 156 K C 1.661 178.255 176.600 -0.010 0.000 1.048 156 K CA 1.164 57.441 56.287 -0.017 0.000 0.933 156 K CB -0.547 31.953 32.500 -0.001 0.000 0.721 156 K HN 0.316 nan 8.250 nan 0.000 0.447 157 Q N -0.063 119.732 119.800 -0.009 0.000 2.230 157 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 157 Q C 1.205 177.204 176.000 -0.002 0.000 0.963 157 Q CA 0.928 56.730 55.803 -0.000 0.000 0.866 157 Q CB 0.360 29.101 28.738 0.004 0.000 0.931 157 Q HN 0.472 nan 8.270 nan 0.000 0.452 158 K N 0.451 120.841 120.400 -0.017 0.000 2.372 158 K HA 0.057 4.377 4.320 -0.000 0.000 0.200 158 K C 0.174 176.767 176.600 -0.012 0.000 1.022 158 K CA -0.325 55.953 56.287 -0.016 0.000 1.125 158 K CB 0.122 32.599 32.500 -0.038 0.000 0.855 158 K HN 0.069 nan 8.250 nan 0.000 0.524 159 N N 0.724 119.417 118.700 -0.010 0.000 2.708 159 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 159 N C 0.022 175.531 175.510 -0.002 0.000 1.097 159 N CA 1.110 54.172 53.050 0.020 0.000 0.710 159 N CB -0.864 37.662 38.487 0.065 0.000 1.032 159 N HN 0.493 nan 8.380 nan 0.000 0.551 160 G N -1.348 107.336 108.800 -0.195 0.000 3.100 160 G HA2 0.708 4.668 3.960 -0.000 0.000 0.174 160 G HA3 0.708 4.668 3.960 -0.000 0.000 0.174 160 G C -0.647 173.817 174.900 -0.727 0.000 1.136 160 G CA -0.068 44.636 45.100 -0.661 0.000 0.881 160 G HN 0.579 nan 8.290 nan 0.000 0.616 161 I N -2.986 117.105 120.570 -0.798 0.000 3.095 161 I HA 0.817 4.987 4.170 -0.000 0.000 0.310 161 I C -1.059 174.887 176.117 -0.285 0.000 1.196 161 I CA -1.148 59.853 61.300 -0.499 0.000 0.985 161 I CB 2.430 40.082 38.000 -0.580 0.000 1.250 161 I HN 0.366 nan 8.210 nan 0.000 0.446 162 K N 1.759 122.080 120.400 -0.132 0.000 2.385 162 K HA 0.948 5.268 4.320 -0.000 0.000 0.248 162 K C -1.332 175.299 176.600 0.051 0.000 0.955 162 K CA -1.090 55.171 56.287 -0.043 0.000 0.816 162 K CB 2.439 34.957 32.500 0.030 0.000 1.250 162 K HN 0.932 nan 8.250 nan 0.000 0.434 163 A N 1.782 124.682 122.820 0.134 0.000 2.539 163 A HA 0.700 5.020 4.320 -0.000 0.000 0.296 163 A C -1.598 176.208 177.584 0.369 0.000 1.073 163 A CA -0.869 51.326 52.037 0.264 0.000 0.700 163 A CB 1.205 20.392 19.000 0.311 0.000 1.296 163 A HN 0.802 nan 8.150 nan 0.000 0.405 164 N N -0.161 118.802 118.700 0.438 0.000 2.287 164 N HA 0.807 5.547 4.740 -0.000 0.000 0.289 164 N C -1.073 174.747 175.510 0.516 0.000 1.066 164 N CA -0.346 52.921 53.050 0.362 0.000 0.841 164 N CB 1.994 40.616 38.487 0.225 0.000 1.599 164 N HN 0.738 nan 8.380 nan 0.000 0.476 165 F N -1.805 118.229 119.950 0.141 0.000 2.770 165 F HA 0.579 5.106 4.527 -0.000 0.000 0.313 165 F C -1.723 174.089 175.800 0.020 0.000 1.154 165 F CA -1.202 56.857 58.000 0.099 0.000 0.923 165 F CB 1.531 40.555 39.000 0.040 0.000 1.301 165 F HN -0.021 nan 8.300 nan 0.000 0.449 166 K N 2.766 123.231 120.400 0.109 0.000 2.413 166 K HA 0.526 4.846 4.320 -0.000 0.000 0.257 166 K C -1.236 175.296 176.600 -0.112 0.000 0.946 166 K CA -0.802 55.452 56.287 -0.054 0.000 0.823 166 K CB 2.307 34.798 32.500 -0.015 0.000 1.109 166 K HN 0.450 nan 8.250 nan 0.000 0.427 167 I N 3.133 123.495 120.570 -0.346 0.000 2.474 167 I HA 0.174 4.344 4.170 -0.000 0.000 0.287 167 I C 0.463 176.342 176.117 -0.396 0.000 1.048 167 I CA -0.343 60.553 61.300 -0.673 0.000 1.383 167 I CB 0.799 38.303 38.000 -0.826 0.000 1.412 167 I HN 0.435 nan 8.210 nan 0.000 0.531 168 R N 5.637 126.055 120.500 -0.137 0.000 2.204 168 R HA 0.279 4.619 4.340 -0.000 0.000 0.341 168 R C -0.643 175.553 176.300 -0.173 0.000 1.035 168 R CA -0.517 55.552 56.100 -0.052 0.000 0.887 168 R CB 0.505 30.846 30.300 0.067 0.000 1.114 168 R HN 0.446 nan 8.270 nan 0.000 0.473 169 H N 2.440 121.509 119.070 -0.000 0.000 2.597 169 H HA 0.178 4.734 4.556 -0.000 0.000 0.303 169 H C -0.228 175.115 175.328 0.025 0.000 1.057 169 H CA -0.776 55.274 56.048 0.003 0.000 1.261 169 H CB 0.858 30.667 29.762 0.078 0.000 1.397 169 H HN 0.355 nan 8.280 nan 0.000 0.461 170 N N 2.325 121.105 118.700 0.133 0.000 2.497 170 N HA 0.044 4.784 4.740 -0.000 0.000 0.268 170 N C 0.328 175.898 175.510 0.099 0.000 1.171 170 N CA -0.049 53.056 53.050 0.093 0.000 0.948 170 N CB 0.811 39.339 38.487 0.067 0.000 1.069 170 N HN 0.251 nan 8.380 nan 0.000 0.460 171 I N 0.981 121.599 120.570 0.079 0.000 2.566 171 I HA 0.153 4.323 4.170 -0.000 0.000 0.303 171 I C 1.723 177.874 176.117 0.057 0.000 0.983 171 I CA -0.744 60.596 61.300 0.066 0.000 1.235 171 I CB 1.101 39.135 38.000 0.056 0.000 1.386 171 I HN 0.586 nan 8.210 nan 0.000 0.494 172 E N 1.087 121.319 120.200 0.053 0.000 2.209 172 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 172 E C 1.816 178.439 176.600 0.038 0.000 0.993 172 E CA 1.448 57.877 56.400 0.049 0.000 0.819 172 E CB -0.071 29.657 29.700 0.047 0.000 0.745 172 E HN 0.948 nan 8.360 nan 0.000 0.477 173 D N -0.486 119.934 120.400 0.034 0.000 2.378 173 D HA 0.085 4.725 4.640 -0.000 0.000 0.227 173 D C 1.479 177.795 176.300 0.027 0.000 1.012 173 D CA 0.758 54.775 54.000 0.027 0.000 0.905 173 D CB -0.599 40.215 40.800 0.024 0.000 0.895 173 D HN 0.279 nan 8.370 nan 0.000 0.532 174 G N -0.409 108.410 108.800 0.032 0.000 2.199 174 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.254 174 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.254 174 G C 0.984 175.901 174.900 0.029 0.000 0.982 174 G CA 1.145 46.263 45.100 0.029 0.000 0.632 174 G HN 1.566 nan 8.290 nan 0.000 0.529 175 S N -0.992 114.727 115.700 0.031 0.000 2.686 175 S HA 0.779 5.249 4.470 -0.000 0.000 0.270 175 S C -0.004 174.622 174.600 0.043 0.000 1.194 175 S CA -0.074 58.146 58.200 0.032 0.000 0.990 175 S CB 2.358 65.576 63.200 0.030 0.000 1.029 175 S HN 1.129 nan 8.310 nan 0.000 0.560 176 V N 1.652 121.592 119.914 0.044 0.000 2.531 176 V HA 0.488 4.608 4.120 -0.000 0.000 0.301 176 V C -0.575 175.563 176.094 0.072 0.000 1.034 176 V CA -0.684 61.651 62.300 0.058 0.000 0.865 176 V CB 1.310 33.157 31.823 0.040 0.000 0.995 176 V HN 0.933 nan 8.190 nan 0.000 0.424 177 Q N 4.181 124.050 119.800 0.115 0.000 2.303 177 Q HA 0.562 4.902 4.340 -0.000 0.000 0.257 177 Q C -1.164 174.928 176.000 0.153 0.000 0.941 177 Q CA -0.040 55.851 55.803 0.147 0.000 0.931 177 Q CB 1.196 30.052 28.738 0.196 0.000 1.215 177 Q HN 0.725 nan 8.270 nan 0.000 0.437 178 L N 2.891 124.168 121.223 0.090 0.000 2.326 178 L HA 0.681 5.021 4.340 -0.000 0.000 0.278 178 L C -0.198 176.666 176.870 -0.010 0.000 1.092 178 L CA -0.834 54.018 54.840 0.021 0.000 0.810 178 L CB 1.296 43.348 42.059 -0.012 0.000 1.153 178 L HN 0.780 nan 8.230 nan 0.000 0.439 179 A N 2.379 125.128 122.820 -0.119 0.000 2.431 179 A HA 0.307 4.627 4.320 -0.000 0.000 0.318 179 A C -0.620 176.834 177.584 -0.218 0.000 1.330 179 A CA -0.582 51.253 52.037 -0.336 0.000 0.804 179 A CB 0.376 19.138 19.000 -0.396 0.000 1.135 179 A HN 0.770 nan 8.150 nan 0.000 0.483 180 D N 1.267 121.517 120.400 -0.251 0.000 2.390 180 D HA 0.329 4.969 4.640 -0.000 0.000 0.249 180 D C -0.342 175.804 176.300 -0.256 0.000 1.144 180 D CA 0.628 54.515 54.000 -0.188 0.000 0.880 180 D CB 0.334 41.033 40.800 -0.169 0.000 1.182 180 D HN 0.589 nan 8.370 nan 0.000 0.451 181 H N 2.596 121.345 119.070 -0.535 0.000 2.505 181 H HA 0.294 4.850 4.556 -0.000 0.000 0.338 181 H C -1.291 173.819 175.328 -0.363 0.000 1.057 181 H CA -0.594 55.073 56.048 -0.635 0.000 1.202 181 H CB 0.921 29.802 29.762 -1.469 0.000 1.466 181 H HN 0.434 nan 8.280 nan 0.000 0.499 182 Y N 3.090 123.259 120.300 -0.218 0.000 2.331 182 Y HA 0.349 4.899 4.550 -0.000 0.000 0.334 182 Y C -0.920 174.965 175.900 -0.026 0.000 0.960 182 Y CA -0.657 57.387 58.100 -0.094 0.000 1.130 182 Y CB 1.079 39.490 38.460 -0.082 0.000 1.164 182 Y HN 0.580 nan 8.280 nan 0.000 0.458 183 Q N 5.350 125.048 119.800 -0.170 0.000 2.353 183 Q HA 0.442 4.782 4.340 -0.000 0.000 0.268 183 Q C -1.870 173.961 176.000 -0.283 0.000 1.045 183 Q CA -0.832 54.885 55.803 -0.144 0.000 0.811 183 Q CB 2.039 30.873 28.738 0.160 0.000 1.305 183 Q HN 0.794 nan 8.270 nan 0.000 0.447 184 Q N 2.481 122.135 119.800 -0.243 0.000 2.292 184 Q HA 0.464 4.804 4.340 -0.000 0.000 0.270 184 Q C -1.558 174.386 176.000 -0.092 0.000 1.024 184 Q CA -0.716 54.963 55.803 -0.206 0.000 0.768 184 Q CB 2.015 30.602 28.738 -0.250 0.000 1.250 184 Q HN 0.529 nan 8.270 nan 0.000 0.447 185 N N 0.643 119.263 118.700 -0.132 0.000 2.314 185 N HA 0.654 5.394 4.740 -0.000 0.000 0.304 185 N C -1.453 173.980 175.510 -0.129 0.000 1.073 185 N CA -0.371 52.633 53.050 -0.075 0.000 0.822 185 N CB 2.168 40.550 38.487 -0.175 0.000 1.280 185 N HN 0.340 nan 8.380 nan 0.000 0.489 186 T N 1.153 115.761 114.554 0.090 0.000 2.952 186 T HA 0.487 4.837 4.350 -0.000 0.000 0.305 186 T C -2.851 172.030 174.700 0.302 0.000 1.064 186 T CA -1.132 61.042 62.100 0.123 0.000 1.008 186 T CB 2.140 71.057 68.868 0.081 0.000 1.078 186 T HN 0.215 nan 8.240 nan 0.000 0.459 187 P HA 0.334 nan 4.420 nan 0.000 0.269 187 P C 0.543 177.964 177.300 0.201 0.000 1.215 187 P CA -0.315 62.975 63.100 0.316 0.000 0.780 187 P CB 0.754 32.595 31.700 0.235 0.000 0.898 188 I N 0.387 121.060 120.570 0.172 0.000 2.277 188 I HA -0.008 4.162 4.170 -0.000 0.000 0.243 188 I C 1.622 177.790 176.117 0.085 0.000 1.094 188 I CA 0.979 62.347 61.300 0.113 0.000 1.393 188 I CB -0.681 37.373 38.000 0.091 0.000 1.078 188 I HN 0.425 nan 8.210 nan 0.000 0.417 189 G N -0.021 108.827 108.800 0.080 0.000 2.634 189 G HA2 0.006 3.966 3.960 -0.000 0.000 0.255 189 G HA3 0.006 3.966 3.960 -0.000 0.000 0.255 189 G C -0.004 174.931 174.900 0.058 0.000 1.205 189 G CA -0.201 44.934 45.100 0.059 0.000 0.884 189 G HN 0.124 nan 8.290 nan 0.000 0.549 190 D N -0.294 120.132 120.400 0.043 0.000 2.354 190 D HA 0.103 4.743 4.640 -0.000 0.000 0.209 190 D C 1.745 178.067 176.300 0.037 0.000 1.015 190 D CA 0.477 54.501 54.000 0.040 0.000 0.867 190 D CB 0.259 41.078 40.800 0.031 0.000 0.933 190 D HN 0.406 nan 8.370 nan 0.000 0.520 191 G N 1.493 110.312 108.800 0.032 0.000 2.516 191 G HA2 0.337 4.297 3.960 -0.000 0.000 0.276 191 G HA3 0.337 4.297 3.960 -0.000 0.000 0.276 191 G C -2.163 172.754 174.900 0.029 0.000 1.390 191 G CA -0.631 44.484 45.100 0.024 0.000 1.050 191 G HN -0.023 nan 8.290 nan 0.000 0.519 192 P HA 0.420 nan 4.420 nan 0.000 0.281 192 P C -0.315 176.991 177.300 0.011 0.000 1.249 192 P CA -0.278 62.834 63.100 0.020 0.000 0.810 192 P CB 1.663 33.368 31.700 0.008 0.000 1.008 193 V N -0.858 119.073 119.914 0.027 0.000 3.156 193 V HA 0.532 4.652 4.120 -0.000 0.000 0.311 193 V C -0.356 175.744 176.094 0.010 0.000 1.208 193 V CA -1.359 60.942 62.300 0.003 0.000 1.063 193 V CB 1.269 33.129 31.823 0.062 0.000 1.098 193 V HN 0.263 nan 8.190 nan 0.000 0.452 194 L N 1.834 123.044 121.223 -0.022 0.000 2.278 194 L HA 0.460 4.800 4.340 -0.000 0.000 0.287 194 L C -0.649 176.267 176.870 0.078 0.000 1.072 194 L CA -0.151 54.680 54.840 -0.015 0.000 0.819 194 L CB 0.774 42.772 42.059 -0.102 0.000 1.176 194 L HN 0.475 nan 8.230 nan 0.000 0.435 195 L N 6.568 127.827 121.223 0.060 0.000 2.265 195 L HA 0.460 4.800 4.340 -0.000 0.000 0.289 195 L C -1.861 175.067 176.870 0.098 0.000 1.033 195 L CA -1.744 53.138 54.840 0.071 0.000 0.814 195 L CB 1.095 43.179 42.059 0.041 0.000 1.203 195 L HN 0.414 nan 8.230 nan 0.000 0.423 196 P HA 0.204 nan 4.420 nan 0.000 0.276 196 P C -1.065 176.394 177.300 0.265 0.000 1.244 196 P CA -0.611 62.666 63.100 0.296 0.000 0.801 196 P CB 1.126 33.048 31.700 0.370 0.000 1.006 197 D N 0.556 121.136 120.400 0.300 0.000 2.360 197 D HA 0.107 4.747 4.640 -0.000 0.000 0.242 197 D C 0.335 176.711 176.300 0.126 0.000 1.184 197 D CA 0.131 54.188 54.000 0.094 0.000 0.930 197 D CB 0.040 40.822 40.800 -0.029 0.000 1.161 197 D HN 0.251 nan 8.370 nan 0.000 0.447 198 N N 1.586 120.352 118.700 0.110 0.000 2.454 198 N HA 0.063 4.803 4.740 -0.000 0.000 0.260 198 N C 0.185 175.818 175.510 0.203 0.000 1.218 198 N CA 0.450 53.586 53.050 0.143 0.000 0.904 198 N CB 0.223 38.774 38.487 0.107 0.000 1.065 198 N HN 0.489 nan 8.380 nan 0.000 0.462 199 H N -0.661 118.463 119.070 0.090 0.000 2.917 199 H HA 0.368 4.924 4.556 -0.000 0.000 0.269 199 H C -1.328 174.108 175.328 0.180 0.000 1.488 199 H CA -0.839 55.255 56.048 0.076 0.000 1.173 199 H CB 0.685 30.400 29.762 -0.078 0.000 1.868 199 H HN 0.510 nan 8.280 nan 0.000 0.600 200 Y N -0.375 119.879 120.300 -0.078 0.000 2.609 200 Y HA 0.694 5.244 4.550 -0.000 0.000 0.342 200 Y C -1.671 174.118 175.900 -0.185 0.000 1.058 200 Y CA -1.457 56.480 58.100 -0.271 0.000 1.055 200 Y CB 1.620 39.799 38.460 -0.468 0.000 1.292 200 Y HN 0.495 nan 8.280 nan 0.000 0.476 201 L N 2.810 123.972 121.223 -0.101 0.000 2.296 201 L HA 0.440 4.780 4.340 -0.000 0.000 0.286 201 L C 0.030 176.888 176.870 -0.020 0.000 1.023 201 L CA -0.907 53.836 54.840 -0.163 0.000 0.812 201 L CB 1.893 43.862 42.059 -0.150 0.000 1.223 201 L HN 0.834 nan 8.230 nan 0.000 0.421 202 S N 3.425 119.084 115.700 -0.069 0.000 2.416 202 S HA 0.256 4.726 4.470 -0.000 0.000 0.287 202 S C -0.384 174.202 174.600 -0.024 0.000 1.139 202 S CA -0.451 57.785 58.200 0.061 0.000 1.058 202 S CB -0.141 63.108 63.200 0.082 0.000 0.967 202 S HN 0.445 nan 8.310 nan 0.000 0.495 203 H N 4.102 123.179 119.070 0.011 0.000 2.457 203 H HA 0.415 4.971 4.556 -0.000 0.000 0.335 203 H C -0.355 175.033 175.328 0.100 0.000 1.115 203 H CA -0.497 55.575 56.048 0.040 0.000 1.219 203 H CB 1.464 31.235 29.762 0.013 0.000 1.471 203 H HN 0.659 nan 8.280 nan 0.000 0.491 204 Q N 1.737 121.676 119.800 0.231 0.000 2.347 204 Q HA 0.476 4.816 4.340 -0.000 0.000 0.271 204 Q C -1.065 175.059 176.000 0.206 0.000 1.064 204 Q CA -0.832 55.100 55.803 0.215 0.000 0.800 204 Q CB 2.891 31.749 28.738 0.200 0.000 1.304 204 Q HN 0.528 nan 8.270 nan 0.000 0.438 205 S N 0.580 116.397 115.700 0.196 0.000 2.546 205 S HA 0.870 5.340 4.470 -0.000 0.000 0.274 205 S C -1.491 173.174 174.600 0.109 0.000 1.121 205 S CA -0.813 57.446 58.200 0.098 0.000 0.887 205 S CB 1.968 65.134 63.200 -0.056 0.000 1.094 205 S HN 0.674 nan 8.310 nan 0.000 0.474 206 A N 2.420 125.265 122.820 0.042 0.000 2.408 206 A HA 0.770 5.090 4.320 -0.000 0.000 0.295 206 A C -1.271 176.296 177.584 -0.029 0.000 1.040 206 A CA -0.689 51.369 52.037 0.035 0.000 0.707 206 A CB 0.726 19.760 19.000 0.057 0.000 1.235 206 A HN 0.728 nan 8.150 nan 0.000 0.418 207 L N 2.292 123.459 121.223 -0.092 0.000 2.317 207 L HA 0.787 5.127 4.340 -0.000 0.000 0.281 207 L C 0.516 177.331 176.870 -0.090 0.000 1.024 207 L CA -0.475 54.236 54.840 -0.216 0.000 0.810 207 L CB 1.643 43.330 42.059 -0.621 0.000 1.240 207 L HN 0.895 nan 8.230 nan 0.000 0.427 208 S N 1.655 117.398 115.700 0.072 0.000 2.840 208 S HA 0.702 5.172 4.470 -0.000 0.000 0.307 208 S C -1.141 173.573 174.600 0.190 0.000 1.180 208 S CA -1.105 57.215 58.200 0.199 0.000 0.846 208 S CB 2.533 65.790 63.200 0.095 0.000 1.233 208 S HN 0.482 nan 8.310 nan 0.000 0.548 209 K N 0.443 120.909 120.400 0.110 0.000 2.385 209 K HA 0.454 4.773 4.320 -0.000 0.000 0.248 209 K C -1.828 174.894 176.600 0.205 0.000 0.955 209 K CA -0.580 55.750 56.287 0.072 0.000 0.816 209 K CB 1.811 34.297 32.500 -0.024 0.000 1.250 209 K HN 0.745 nan 8.250 nan 0.000 0.434 210 D N 2.824 123.496 120.400 0.455 0.000 2.380 210 D HA 0.173 4.813 4.640 -0.000 0.000 0.230 210 D C -1.769 174.568 176.300 0.061 0.000 1.154 210 D CA -2.178 51.895 54.000 0.122 0.000 0.859 210 D CB 1.205 41.956 40.800 -0.082 0.000 1.045 210 D HN 0.052 nan 8.370 nan 0.000 0.495 211 P HA 0.008 nan 4.420 nan 0.000 0.234 211 P C 0.280 177.573 177.300 -0.010 0.000 1.167 211 P CA 0.641 63.758 63.100 0.027 0.000 0.763 211 P CB 0.145 31.856 31.700 0.018 0.000 0.835 212 N N -0.407 118.266 118.700 -0.045 0.000 2.268 212 N HA 0.016 4.756 4.740 -0.000 0.000 0.204 212 N C 0.133 175.571 175.510 -0.119 0.000 1.124 212 N CA -0.053 52.957 53.050 -0.068 0.000 0.838 212 N CB 0.229 38.680 38.487 -0.060 0.000 0.994 212 N HN 0.070 nan 8.380 nan 0.000 0.489 213 E N 0.699 120.779 120.200 -0.199 0.000 2.133 213 E HA 0.152 4.502 4.350 -0.000 0.000 0.274 213 E C 0.116 176.604 176.600 -0.186 0.000 0.930 213 E CA -0.327 55.871 56.400 -0.336 0.000 0.770 213 E CB 1.015 30.188 29.700 -0.878 0.000 1.104 213 E HN -0.290 nan 8.360 nan 0.000 0.403 214 K N 2.961 123.300 120.400 -0.102 0.000 2.352 214 K HA 0.273 4.593 4.320 -0.000 0.000 0.194 214 K C 0.401 177.014 176.600 0.022 0.000 1.038 214 K CA 0.131 56.406 56.287 -0.021 0.000 1.023 214 K CB -0.095 32.393 32.500 -0.019 0.000 0.840 214 K HN 0.476 nan 8.250 nan 0.000 0.519 215 R N 1.540 122.047 120.500 0.012 0.000 2.582 215 R HA 0.188 4.528 4.340 -0.000 0.000 0.271 215 R C -0.215 176.217 176.300 0.219 0.000 1.078 215 R CA -0.477 55.676 56.100 0.088 0.000 1.127 215 R CB 0.259 30.600 30.300 0.069 0.000 1.038 215 R HN 0.085 nan 8.270 nan 0.000 0.500 216 D N 2.189 122.738 120.400 0.248 0.000 2.434 216 D HA -0.027 4.613 4.640 -0.000 0.000 0.252 216 D C -0.508 176.091 176.300 0.498 0.000 1.185 216 D CA 0.813 55.032 54.000 0.366 0.000 0.886 216 D CB 0.366 41.379 40.800 0.355 0.000 1.148 216 D HN 0.512 nan 8.370 nan 0.000 0.483 217 H N 1.723 120.837 119.070 0.072 0.000 2.990 217 H HA 0.506 5.062 4.556 -0.000 0.000 0.336 217 H C -1.649 173.104 175.328 -0.958 0.000 1.306 217 H CA -1.193 54.648 56.048 -0.344 0.000 1.118 217 H CB 0.758 30.422 29.762 -0.163 0.000 1.856 217 H HN 0.437 nan 8.280 nan 0.000 0.538 218 M N 2.321 121.344 119.600 -0.961 0.000 2.271 218 M HA 0.444 4.924 4.480 -0.000 0.000 0.285 218 M C -2.061 174.161 176.300 -0.131 0.000 1.059 218 M CA -0.760 54.145 55.300 -0.657 0.000 0.940 218 M CB 2.025 34.165 32.600 -0.766 0.000 1.636 218 M HN 0.378 nan 8.290 nan 0.000 0.460 219 V N 5.251 125.150 119.914 -0.025 0.000 2.427 219 V HA 0.598 4.718 4.120 -0.000 0.000 0.286 219 V C -0.885 175.223 176.094 0.023 0.000 1.034 219 V CA -0.697 61.611 62.300 0.012 0.000 0.893 219 V CB 1.521 33.359 31.823 0.025 0.000 0.982 219 V HN 0.775 nan 8.190 nan 0.000 0.452 220 L N 6.496 127.739 121.223 0.033 0.000 2.409 220 L HA 0.760 5.100 4.340 -0.000 0.000 0.272 220 L C -1.111 175.738 176.870 -0.035 0.000 0.980 220 L CA -0.362 54.498 54.840 0.033 0.000 0.826 220 L CB 1.706 43.870 42.059 0.175 0.000 1.268 220 L HN 0.639 nan 8.230 nan 0.000 0.407 221 L N 3.857 125.040 121.223 -0.067 0.000 2.329 221 L HA 0.771 5.111 4.340 -0.000 0.000 0.279 221 L C -0.885 175.889 176.870 -0.160 0.000 1.014 221 L CA 0.238 54.990 54.840 -0.147 0.000 0.814 221 L CB 1.770 43.752 42.059 -0.129 0.000 1.257 221 L HN 0.815 nan 8.230 nan 0.000 0.424 222 E N 2.822 122.853 120.200 -0.282 0.000 2.356 222 E HA 0.597 4.946 4.350 -0.000 0.000 0.275 222 E C -1.934 174.411 176.600 -0.425 0.000 0.904 222 E CA -0.526 55.757 56.400 -0.195 0.000 0.757 222 E CB 1.783 31.441 29.700 -0.070 0.000 1.232 222 E HN 0.520 nan 8.360 nan 0.000 0.442 223 F N 1.682 121.649 119.950 0.028 0.000 2.518 223 F HA 0.534 5.061 4.527 -0.000 0.000 0.323 223 F C -0.849 174.925 175.800 -0.042 0.000 1.129 223 F CA -0.728 57.278 58.000 0.009 0.000 0.920 223 F CB 1.883 40.895 39.000 0.019 0.000 1.160 223 F HN 0.113 nan 8.300 nan 0.000 0.440 224 V N 2.370 122.331 119.914 0.078 0.000 2.623 224 V HA 0.673 4.793 4.120 -0.000 0.000 0.304 224 V C -0.635 175.382 176.094 -0.129 0.000 1.054 224 V CA -0.579 61.620 62.300 -0.168 0.000 0.882 224 V CB 2.065 33.658 31.823 -0.383 0.000 1.002 224 V HN 0.803 nan 8.190 nan 0.000 0.424 225 T N 3.195 117.637 114.554 -0.187 0.000 2.912 225 T HA 0.741 5.091 4.350 -0.000 0.000 0.299 225 T C -0.068 174.420 174.700 -0.353 0.000 1.052 225 T CA -0.340 61.632 62.100 -0.212 0.000 0.996 225 T CB 1.964 70.752 68.868 -0.134 0.000 1.070 225 T HN 0.970 nan 8.240 nan 0.000 0.465 226 A N 1.763 124.271 122.820 -0.521 0.000 2.340 226 A HA 0.910 5.230 4.320 -0.000 0.000 0.268 226 A C 0.236 177.512 177.584 -0.515 0.000 1.100 226 A CA -0.211 51.435 52.037 -0.651 0.000 0.803 226 A CB 0.188 18.375 19.000 -1.355 0.000 1.043 226 A HN 1.236 nan 8.150 nan 0.000 0.488 227 A N -0.060 122.385 122.820 -0.626 0.000 2.534 227 A HA 0.821 5.141 4.320 -0.000 0.000 0.300 227 A C 0.680 177.931 177.584 -0.555 0.000 1.223 227 A CA -0.039 51.640 52.037 -0.596 0.000 0.666 227 A CB 0.085 18.614 19.000 -0.784 0.000 1.316 227 A HN 2.614 nan 8.150 nan 0.000 0.468 228 G N -1.485 107.179 108.800 -0.226 0.000 2.176 228 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.232 228 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.232 228 G C -0.085 174.879 174.900 0.107 0.000 0.986 228 G CA 0.265 45.428 45.100 0.106 0.000 0.643 228 G HN 1.040 nan 8.290 nan 0.000 0.522 229 I N 2.197 122.800 120.570 0.056 0.000 2.390 229 I HA 0.589 4.759 4.170 -0.000 0.000 0.283 229 I C 1.204 177.433 176.117 0.186 0.000 1.016 229 I CA -0.113 61.239 61.300 0.087 0.000 1.151 229 I CB 1.207 39.208 38.000 0.001 0.000 1.293 229 I HN 0.270 nan 8.210 nan 0.000 0.458 230 T N 0.000 114.618 114.554 0.107 0.000 3.816 230 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 230 T CA 0.000 62.123 62.100 0.038 0.000 1.349 230 T CB 0.000 68.880 68.868 0.021 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658