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 2evd_1_A DATA FIRST_RESID 4 DATA SEQUENCE LAEHLLKPLP ADKQIETGPF LEAVSHLPPF FDCLGSPVFT PIKADISGNI DATA SEQUENCE TKIKAVYDTN PAKFRTLQNI LEVEKEMYGA EWPKVGATLA LMWLKRGLRF DATA SEQUENCE IQVFLQSICD GERDENHPNL IRVNATKAYE MALKKYHGWI VQKIFQAALY DATA SEQUENCE AAPYKSDFLK ALSXXQNVTE EECLEKIRLF LVNYTATIDV IYEMYTQMNA DATA SEQUENCE ELNYKV 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.811 176.870 -0.098 0.000 1.165 4 L CA 0.000 54.663 54.840 -0.296 0.000 0.813 4 L CB 0.000 41.723 42.059 -0.560 0.000 0.961 5 A N -0.499 122.296 122.820 -0.042 0.000 2.337 5 A HA 0.300 4.613 4.320 -0.013 0.000 0.227 5 A C 1.262 178.808 177.584 -0.063 0.000 1.259 5 A CA 0.342 52.387 52.037 0.012 0.000 0.870 5 A CB -0.218 18.788 19.000 0.010 0.000 0.927 5 A HN 0.331 nan 8.150 nan 0.000 0.497 6 E N -0.234 119.868 120.200 -0.164 0.000 2.364 6 E HA 0.043 4.386 4.350 -0.013 0.000 0.196 6 E C -0.138 176.089 176.600 -0.622 0.000 0.990 6 E CA 0.614 56.775 56.400 -0.399 0.000 0.886 6 E CB 0.046 29.431 29.700 -0.526 0.000 0.866 6 E HN 0.666 nan 8.360 nan 0.000 0.493 7 H N 0.390 119.451 119.070 -0.015 0.000 2.624 7 H HA 0.287 4.834 4.556 -0.014 0.000 0.233 7 H C 0.166 175.602 175.328 0.180 0.000 1.376 7 H CA -0.323 55.733 56.048 0.013 0.000 1.137 7 H CB 0.042 29.704 29.762 -0.167 0.000 1.867 7 H HN -0.038 nan 8.280 nan 0.000 0.547 8 L N 1.337 122.700 121.223 0.232 0.000 2.529 8 L HA -0.100 4.232 4.340 -0.013 0.000 0.287 8 L C 0.391 177.384 176.870 0.205 0.000 1.241 8 L CA 0.014 54.994 54.840 0.234 0.000 0.857 8 L CB 0.350 42.489 42.059 0.133 0.000 1.113 8 L HN 0.052 nan 8.230 nan 0.000 0.504 9 L N 3.195 124.510 121.223 0.152 0.000 2.436 9 L HA 0.172 4.505 4.340 -0.013 0.000 0.265 9 L C 0.477 177.411 176.870 0.107 0.000 1.168 9 L CA 0.282 55.207 54.840 0.142 0.000 0.815 9 L CB 0.383 42.522 42.059 0.134 0.000 1.109 9 L HN 0.411 nan 8.230 nan 0.000 0.462 10 K N 3.326 123.794 120.400 0.115 0.000 2.380 10 K HA 0.138 4.450 4.320 -0.013 0.000 0.267 10 K C -2.113 174.530 176.600 0.072 0.000 0.990 10 K CA -1.226 55.115 56.287 0.090 0.000 0.946 10 K CB -0.069 32.488 32.500 0.095 0.000 0.937 10 K HN 0.416 nan 8.250 nan 0.000 0.491 11 P HA -0.021 nan 4.420 nan 0.000 0.271 11 P C -0.408 176.918 177.300 0.042 0.000 1.233 11 P CA -0.029 63.094 63.100 0.039 0.000 0.789 11 P CB 0.476 32.195 31.700 0.031 0.000 0.951 12 L N 2.603 123.845 121.223 0.032 0.000 2.416 12 L HA 0.198 4.530 4.340 -0.013 0.000 0.272 12 L C -1.211 175.675 176.870 0.027 0.000 1.161 12 L CA -1.553 53.305 54.840 0.029 0.000 0.845 12 L CB -0.276 41.794 42.059 0.018 0.000 1.119 12 L HN 0.359 nan 8.230 nan 0.000 0.464 13 P HA 0.103 nan 4.420 nan 0.000 0.275 13 P C 0.162 177.474 177.300 0.019 0.000 1.266 13 P CA -0.480 62.635 63.100 0.026 0.000 0.793 13 P CB 0.806 32.524 31.700 0.029 0.000 1.074 14 A N 0.986 123.816 122.820 0.017 0.000 1.972 14 A HA -0.193 4.120 4.320 -0.013 0.000 0.219 14 A C 1.405 178.996 177.584 0.011 0.000 1.169 14 A CA 2.038 54.083 52.037 0.013 0.000 0.635 14 A CB -1.270 17.737 19.000 0.012 0.000 0.810 14 A HN 0.685 nan 8.150 nan 0.000 0.446 15 D N -1.838 118.569 120.400 0.012 0.000 2.339 15 D HA 0.042 4.674 4.640 -0.013 0.000 0.217 15 D C 0.535 176.840 176.300 0.009 0.000 1.050 15 D CA 0.275 54.281 54.000 0.010 0.000 0.856 15 D CB -0.422 40.384 40.800 0.010 0.000 0.922 15 D HN 0.425 nan 8.370 nan 0.000 0.518 16 K N -0.787 119.619 120.400 0.011 0.000 3.130 16 K HA -0.168 4.145 4.320 -0.013 0.000 0.282 16 K C -0.566 176.037 176.600 0.006 0.000 1.145 16 K CA 0.669 56.962 56.287 0.008 0.000 0.831 16 K CB -0.931 31.573 32.500 0.006 0.000 1.226 16 K HN 0.300 nan 8.250 nan 0.000 0.478 17 Q N 0.450 120.256 119.800 0.009 0.000 2.274 17 Q HA 0.332 4.665 4.340 -0.013 0.000 0.256 17 Q C 0.182 176.188 176.000 0.010 0.000 0.927 17 Q CA -0.054 55.753 55.803 0.007 0.000 0.939 17 Q CB 0.823 29.569 28.738 0.015 0.000 1.201 17 Q HN 0.255 nan 8.270 nan 0.000 0.426 18 I N 2.221 122.785 120.570 -0.011 0.000 2.325 18 I HA 0.086 4.248 4.170 -0.013 0.000 0.291 18 I C 0.559 176.680 176.117 0.007 0.000 1.019 18 I CA -0.282 61.011 61.300 -0.012 0.000 1.302 18 I CB 0.701 38.643 38.000 -0.096 0.000 1.401 18 I HN 0.330 nan 8.210 nan 0.000 0.485 19 E N 4.549 124.779 120.200 0.051 0.000 2.417 19 E HA 0.006 4.348 4.350 -0.013 0.000 0.261 19 E C 0.728 177.359 176.600 0.052 0.000 1.000 19 E CA -0.023 56.417 56.400 0.066 0.000 0.919 19 E CB 0.767 30.517 29.700 0.084 0.000 0.955 19 E HN 0.612 nan 8.360 nan 0.000 0.455 20 T N 2.799 117.355 114.554 0.003 0.000 2.622 20 T HA -0.176 4.167 4.350 -0.013 0.000 0.266 20 T C 1.795 176.333 174.700 -0.270 0.000 1.047 20 T CA 1.323 63.349 62.100 -0.124 0.000 1.159 20 T CB -0.368 68.377 68.868 -0.203 0.000 0.863 20 T HN 0.742 nan 8.240 nan 0.000 0.422 21 G N 2.564 111.081 108.800 -0.471 0.000 2.514 21 G HA2 -0.178 3.775 3.960 -0.013 0.000 0.217 21 G HA3 -0.178 3.775 3.960 -0.013 0.000 0.217 21 G C -0.649 174.206 174.900 -0.074 0.000 1.198 21 G CA 0.842 45.724 45.100 -0.363 0.000 0.780 21 G HN 0.417 nan 8.290 nan 0.000 0.565 22 P HA -0.075 nan 4.420 nan 0.000 0.218 22 P C 1.566 178.926 177.300 0.101 0.000 1.149 22 P CA 0.566 63.710 63.100 0.073 0.000 0.817 22 P CB -0.122 31.638 31.700 0.100 0.000 0.785 23 F N 0.434 120.375 119.950 -0.016 0.000 2.102 23 F HA -0.170 4.346 4.527 -0.019 0.000 0.298 23 F C 1.925 177.726 175.800 0.002 0.000 1.105 23 F CA 1.518 59.525 58.000 0.012 0.000 1.239 23 F CB -0.867 38.135 39.000 0.003 0.000 0.991 23 F HN -0.263 nan 8.300 nan 0.000 0.474 24 L N -0.004 121.212 121.223 -0.013 0.000 2.056 24 L HA -0.177 4.156 4.340 -0.013 0.000 0.207 24 L C 2.614 179.377 176.870 -0.179 0.000 1.078 24 L CA 1.494 56.258 54.840 -0.127 0.000 0.749 24 L CB -0.886 41.141 42.059 -0.052 0.000 0.901 24 L HN 0.193 nan 8.230 nan 0.000 0.433 25 E N 0.730 120.858 120.200 -0.121 0.000 2.077 25 E HA -0.232 4.110 4.350 -0.013 0.000 0.193 25 E C 2.157 178.633 176.600 -0.206 0.000 0.989 25 E CA 1.530 57.846 56.400 -0.139 0.000 0.800 25 E CB 0.075 29.758 29.700 -0.028 0.000 0.746 25 E HN 0.424 nan 8.360 nan 0.000 0.452 26 A N 0.887 123.657 122.820 -0.084 0.000 1.858 26 A HA -0.171 4.142 4.320 -0.013 0.000 0.216 26 A C 2.465 180.032 177.584 -0.028 0.000 1.190 26 A CA 2.423 54.488 52.037 0.046 0.000 0.617 26 A CB -0.991 18.054 19.000 0.075 0.000 0.827 26 A HN 0.266 nan 8.150 nan 0.000 0.443 27 V N -2.803 116.975 119.914 -0.226 0.000 2.970 27 V HA -0.056 4.057 4.120 -0.013 0.000 0.260 27 V C 1.899 177.926 176.094 -0.111 0.000 1.100 27 V CA 2.046 64.253 62.300 -0.155 0.000 1.122 27 V CB -0.827 30.792 31.823 -0.339 0.000 0.721 27 V HN 0.325 nan 8.190 nan 0.000 0.483 28 S N 0.279 115.838 115.700 -0.235 0.000 2.469 28 S HA -0.130 4.332 4.470 -0.013 0.000 0.238 28 S C 1.645 176.100 174.600 -0.242 0.000 0.998 28 S CA 1.375 59.429 58.200 -0.243 0.000 0.957 28 S CB -0.650 62.361 63.200 -0.314 0.000 0.764 28 S HN 0.812 nan 8.310 nan 0.000 0.514 29 H N 0.534 119.595 119.070 -0.015 0.000 2.551 29 H HA 0.213 4.760 4.556 -0.014 0.000 0.266 29 H C 1.744 177.187 175.328 0.192 0.000 0.977 29 H CA 0.420 56.478 56.048 0.016 0.000 1.163 29 H CB -0.076 29.660 29.762 -0.043 0.000 1.381 29 H HN 0.383 nan 8.280 nan 0.000 0.581 30 L N 0.314 121.697 121.223 0.266 0.000 2.102 30 L HA 0.007 4.339 4.340 -0.013 0.000 0.202 30 L C -0.337 176.766 176.870 0.389 0.000 1.076 30 L CA 0.464 55.495 54.840 0.317 0.000 0.761 30 L CB -1.445 40.738 42.059 0.208 0.000 0.921 30 L HN 0.123 nan 8.230 nan 0.000 0.444 31 P HA -0.152 nan 4.420 nan 0.000 0.216 31 P C -1.331 176.169 177.300 0.334 0.000 1.157 31 P CA 1.749 65.076 63.100 0.378 0.000 0.880 31 P CB -1.059 30.753 31.700 0.186 0.000 0.791 32 P HA -0.197 nan 4.420 nan 0.000 0.217 32 P C 1.114 178.400 177.300 -0.023 0.000 1.151 32 P CA 1.342 64.460 63.100 0.029 0.000 0.849 32 P CB -0.674 30.971 31.700 -0.092 0.000 0.787 33 F N -2.624 117.309 119.950 -0.028 0.000 2.236 33 F HA -0.169 4.353 4.527 -0.008 0.000 0.302 33 F C 1.923 177.608 175.800 -0.192 0.000 1.073 33 F CA 1.114 59.021 58.000 -0.155 0.000 1.336 33 F CB -1.191 37.649 39.000 -0.266 0.000 1.040 33 F HN -0.112 nan 8.300 nan 0.000 0.507 34 F N 0.142 120.170 119.950 0.129 0.000 2.293 34 F HA -0.157 4.362 4.527 -0.013 0.000 0.300 34 F C 1.967 177.783 175.800 0.027 0.000 1.086 34 F CA 1.097 59.122 58.000 0.042 0.000 1.375 34 F CB -0.561 38.491 39.000 0.086 0.000 1.045 34 F HN -0.087 nan 8.300 nan 0.000 0.516 35 D N -1.433 119.071 120.400 0.174 0.000 2.363 35 D HA -0.025 4.608 4.640 -0.013 0.000 0.226 35 D C 1.171 177.504 176.300 0.056 0.000 1.020 35 D CA 0.672 54.738 54.000 0.109 0.000 0.892 35 D CB -0.175 40.663 40.800 0.063 0.000 0.900 35 D HN 0.267 nan 8.370 nan 0.000 0.531 36 C N -0.018 119.295 119.300 0.021 0.000 3.255 36 C HA 0.281 4.733 4.460 -0.013 0.000 0.282 36 C C 1.717 176.706 174.990 -0.002 0.000 1.441 36 C CA -0.441 58.574 59.018 -0.005 0.000 1.785 36 C CB -0.599 27.110 27.740 -0.052 0.000 2.583 36 C HN 0.144 nan 8.230 nan 0.000 0.615 37 L N 1.210 122.416 121.223 -0.029 0.000 2.592 37 L HA 0.312 4.644 4.340 -0.013 0.000 0.227 37 L C 1.825 178.720 176.870 0.043 0.000 1.127 37 L CA 1.554 56.337 54.840 -0.096 0.000 0.884 37 L CB -0.622 41.093 42.059 -0.573 0.000 1.065 37 L HN 0.507 nan 8.230 nan 0.000 0.457 38 G N -0.746 108.116 108.800 0.103 0.000 2.149 38 G HA2 -0.226 3.727 3.960 -0.013 0.000 0.235 38 G HA3 -0.226 3.727 3.960 -0.013 0.000 0.235 38 G C 0.278 175.291 174.900 0.189 0.000 1.018 38 G CA 0.347 45.525 45.100 0.130 0.000 0.728 38 G HN 0.433 nan 8.290 nan 0.000 0.508 39 S N -0.537 115.339 115.700 0.294 0.000 2.543 39 S HA 0.703 5.166 4.470 -0.013 0.000 0.273 39 S C -1.369 173.367 174.600 0.227 0.000 1.152 39 S CA -0.214 58.145 58.200 0.265 0.000 0.910 39 S CB 1.911 65.284 63.200 0.289 0.000 1.105 39 S HN 0.002 nan 8.310 nan 0.000 0.465 40 P HA -0.003 nan 4.420 nan 0.000 0.226 40 P C 1.399 178.668 177.300 -0.052 0.000 1.153 40 P CA 0.542 63.660 63.100 0.031 0.000 0.777 40 P CB 0.037 31.736 31.700 -0.001 0.000 0.794 41 V N -0.842 118.969 119.914 -0.172 0.000 2.594 41 V HA -0.201 3.912 4.120 -0.013 0.000 0.253 41 V C 2.097 177.904 176.094 -0.478 0.000 1.069 41 V CA 1.658 63.731 62.300 -0.378 0.000 1.082 41 V CB -1.363 30.143 31.823 -0.528 0.000 0.680 41 V HN -0.023 nan 8.190 nan 0.000 0.469 42 F N -0.167 119.780 119.950 -0.005 0.000 2.558 42 F HA -0.036 4.484 4.527 -0.012 0.000 0.298 42 F C 2.381 178.138 175.800 -0.072 0.000 1.119 42 F CA 0.990 58.988 58.000 -0.003 0.000 1.451 42 F CB -1.323 37.782 39.000 0.175 0.000 1.091 42 F HN 0.037 nan 8.300 nan 0.000 0.563 43 T N 1.465 116.062 114.554 0.072 0.000 2.624 43 T HA -0.182 4.161 4.350 -0.013 0.000 0.268 43 T C -0.330 174.336 174.700 -0.058 0.000 1.041 43 T CA 1.970 64.080 62.100 0.016 0.000 1.159 43 T CB -1.295 67.577 68.868 0.008 0.000 0.863 43 T HN 0.119 nan 8.240 nan 0.000 0.434 44 P HA 0.075 nan 4.420 nan 0.000 0.220 44 P C 1.361 178.565 177.300 -0.161 0.000 1.148 44 P CA 0.785 63.813 63.100 -0.119 0.000 0.803 44 P CB -0.197 31.426 31.700 -0.127 0.000 0.782 45 I N -0.123 120.323 120.570 -0.207 0.000 2.163 45 I HA -0.236 3.927 4.170 -0.013 0.000 0.240 45 I C 2.543 178.391 176.117 -0.447 0.000 1.081 45 I CA 1.409 62.513 61.300 -0.327 0.000 1.353 45 I CB -0.525 37.244 38.000 -0.386 0.000 1.054 45 I HN -0.073 nan 8.210 nan 0.000 0.407 46 K N 1.551 121.659 120.400 -0.487 0.000 2.059 46 K HA -0.267 4.046 4.320 -0.013 0.000 0.212 46 K C 2.153 178.671 176.600 -0.136 0.000 1.050 46 K CA 1.972 58.080 56.287 -0.298 0.000 0.927 46 K CB -0.188 32.271 32.500 -0.067 0.000 0.714 46 K HN 0.318 nan 8.250 nan 0.000 0.447 47 A N 0.909 123.662 122.820 -0.111 0.000 1.933 47 A HA -0.214 4.098 4.320 -0.013 0.000 0.218 47 A C 1.808 179.344 177.584 -0.080 0.000 1.175 47 A CA 2.101 54.093 52.037 -0.075 0.000 0.628 47 A CB -0.706 18.250 19.000 -0.073 0.000 0.814 47 A HN 0.659 nan 8.150 nan 0.000 0.444 48 D N -0.406 119.927 120.400 -0.112 0.000 2.097 48 D HA -0.102 4.530 4.640 -0.013 0.000 0.197 48 D C 1.742 178.012 176.300 -0.049 0.000 0.984 48 D CA 1.427 55.368 54.000 -0.097 0.000 0.826 48 D CB -0.147 40.582 40.800 -0.119 0.000 0.973 48 D HN 0.476 nan 8.370 nan 0.000 0.460 49 I N -0.305 120.236 120.570 -0.049 0.000 2.202 49 I HA -0.192 3.970 4.170 -0.013 0.000 0.242 49 I C 2.510 178.646 176.117 0.032 0.000 1.091 49 I CA 0.673 61.987 61.300 0.023 0.000 1.368 49 I CB -0.398 37.636 38.000 0.057 0.000 1.058 49 I HN 0.036 nan 8.210 nan 0.000 0.410 50 S N 0.708 116.416 115.700 0.013 0.000 2.370 50 S HA -0.168 4.294 4.470 -0.013 0.000 0.226 50 S C 2.155 176.760 174.600 0.009 0.000 1.033 50 S CA 1.719 59.928 58.200 0.016 0.000 1.011 50 S CB -0.728 62.477 63.200 0.008 0.000 0.852 50 S HN 0.591 nan 8.310 nan 0.000 0.457 51 G N 1.682 110.479 108.800 -0.005 0.000 2.442 51 G HA2 -0.235 3.717 3.960 -0.013 0.000 0.219 51 G HA3 -0.235 3.717 3.960 -0.013 0.000 0.219 51 G C 1.513 176.419 174.900 0.010 0.000 1.141 51 G CA 0.895 45.990 45.100 -0.008 0.000 0.763 51 G HN 0.495 nan 8.290 nan 0.000 0.554 52 N N 0.518 119.233 118.700 0.025 0.000 2.171 52 N HA 0.004 4.737 4.740 -0.013 0.000 0.184 52 N C 2.315 177.865 175.510 0.066 0.000 1.021 52 N CA 0.618 53.701 53.050 0.054 0.000 0.854 52 N CB -0.194 38.343 38.487 0.084 0.000 0.994 52 N HN 0.341 nan 8.380 nan 0.000 0.426 53 I N 1.004 121.611 120.570 0.061 0.000 2.118 53 I HA -0.292 3.871 4.170 -0.013 0.000 0.241 53 I C 2.037 178.180 176.117 0.043 0.000 1.070 53 I CA 1.204 62.537 61.300 0.055 0.000 1.327 53 I CB -0.681 37.332 38.000 0.022 0.000 1.034 53 I HN 0.102 nan 8.210 nan 0.000 0.405 54 T N 0.648 115.219 114.554 0.029 0.000 2.699 54 T HA -0.220 4.122 4.350 -0.013 0.000 0.268 54 T C 1.885 176.606 174.700 0.035 0.000 1.036 54 T CA 1.501 63.618 62.100 0.028 0.000 1.147 54 T CB -0.201 68.677 68.868 0.017 0.000 0.862 54 T HN 0.326 nan 8.240 nan 0.000 0.446 55 K N 0.392 120.812 120.400 0.033 0.000 2.057 55 K HA 0.019 4.332 4.320 -0.013 0.000 0.207 55 K C 2.193 178.814 176.600 0.035 0.000 1.049 55 K CA 1.172 57.479 56.287 0.032 0.000 0.931 55 K CB -0.293 32.225 32.500 0.030 0.000 0.714 55 K HN 0.341 nan 8.250 nan 0.000 0.440 56 I N 1.004 121.603 120.570 0.049 0.000 2.202 56 I HA -0.245 3.918 4.170 -0.013 0.000 0.242 56 I C 2.362 178.515 176.117 0.060 0.000 1.091 56 I CA 0.930 62.258 61.300 0.047 0.000 1.368 56 I CB -0.175 37.876 38.000 0.085 0.000 1.058 56 I HN 0.009 nan 8.210 nan 0.000 0.410 57 K N 1.897 122.343 120.400 0.077 0.000 2.074 57 K HA -0.175 4.138 4.320 -0.013 0.000 0.209 57 K C 2.036 178.719 176.600 0.137 0.000 1.048 57 K CA 1.987 58.347 56.287 0.122 0.000 0.926 57 K CB -0.517 32.035 32.500 0.087 0.000 0.713 57 K HN 0.296 nan 8.250 nan 0.000 0.444 58 A N -0.101 122.766 122.820 0.077 0.000 1.972 58 A HA -0.073 4.239 4.320 -0.013 0.000 0.219 58 A C 2.330 179.938 177.584 0.040 0.000 1.169 58 A CA 1.695 53.768 52.037 0.060 0.000 0.635 58 A CB -0.604 18.421 19.000 0.042 0.000 0.810 58 A HN 0.141 nan 8.150 nan 0.000 0.446 59 V N -1.461 118.449 119.914 -0.007 0.000 2.307 59 V HA -0.254 3.858 4.120 -0.013 0.000 0.245 59 V C 2.317 178.299 176.094 -0.188 0.000 1.045 59 V CA 1.996 64.211 62.300 -0.142 0.000 1.024 59 V CB -1.000 30.657 31.823 -0.277 0.000 0.651 59 V HN 0.722 nan 8.190 nan 0.000 0.449 60 Y N 1.691 121.873 120.300 -0.197 0.000 2.151 60 Y HA -0.292 4.252 4.550 -0.010 0.000 0.284 60 Y C 2.288 178.269 175.900 0.134 0.000 1.166 60 Y CA 2.145 60.255 58.100 0.017 0.000 1.163 60 Y CB -0.434 38.059 38.460 0.054 0.000 0.974 60 Y HN 0.333 nan 8.280 nan 0.000 0.511 61 D N -0.746 119.691 120.400 0.063 0.000 2.218 61 D HA -0.151 4.481 4.640 -0.013 0.000 0.204 61 D C 2.287 178.573 176.300 -0.023 0.000 0.976 61 D CA 1.806 55.790 54.000 -0.026 0.000 0.853 61 D CB -0.535 40.301 40.800 0.060 0.000 0.939 61 D HN 0.619 nan 8.370 nan 0.000 0.481 62 T N -2.202 112.382 114.554 0.049 0.000 2.915 62 T HA -0.122 4.221 4.350 -0.013 0.000 0.269 62 T C 0.933 175.677 174.700 0.075 0.000 1.071 62 T CA 0.583 62.730 62.100 0.079 0.000 1.132 62 T CB 0.217 69.163 68.868 0.130 0.000 0.878 62 T HN -0.105 nan 8.240 nan 0.000 0.479 63 N N 0.730 119.493 118.700 0.106 0.000 2.976 63 N HA 0.253 4.986 4.740 -0.013 0.000 0.220 63 N C -2.895 172.587 175.510 -0.047 0.000 1.428 63 N CA -1.244 51.814 53.050 0.013 0.000 0.748 63 N CB 1.610 40.081 38.487 -0.027 0.000 1.484 63 N HN -0.071 nan 8.380 nan 0.000 0.578 64 P HA -0.078 nan 4.420 nan 0.000 0.217 64 P C 1.045 178.285 177.300 -0.100 0.000 1.148 64 P CA 1.309 64.109 63.100 -0.500 0.000 0.828 64 P CB 0.448 31.874 31.700 -0.457 0.000 0.783 65 A N -0.361 122.414 122.820 -0.075 0.000 1.898 65 A HA -0.147 4.165 4.320 -0.013 0.000 0.214 65 A C 2.257 179.802 177.584 -0.065 0.000 1.183 65 A CA 1.550 53.568 52.037 -0.032 0.000 0.622 65 A CB -1.017 17.956 19.000 -0.046 0.000 0.824 65 A HN 0.119 nan 8.150 nan 0.000 0.444 66 K N -1.688 118.602 120.400 -0.183 0.000 2.211 66 K HA -0.044 4.268 4.320 -0.013 0.000 0.203 66 K C -0.108 176.251 176.600 -0.402 0.000 1.050 66 K CA 1.012 57.077 56.287 -0.369 0.000 0.945 66 K CB -0.133 31.991 32.500 -0.627 0.000 0.732 66 K HN 0.361 nan 8.250 nan 0.000 0.451 67 F N 0.622 120.615 119.950 0.070 0.000 2.837 67 F HA 0.335 4.854 4.527 -0.014 0.000 0.298 67 F C 1.420 177.384 175.800 0.274 0.000 1.161 67 F CA -0.592 57.509 58.000 0.168 0.000 1.353 67 F CB 0.166 39.301 39.000 0.225 0.000 0.951 67 F HN -0.061 nan 8.300 nan 0.000 0.508 68 R N 0.355 121.032 120.500 0.294 0.000 2.091 68 R HA -0.118 4.214 4.340 -0.013 0.000 0.238 68 R C 0.815 177.255 176.300 0.234 0.000 1.136 68 R CA 1.759 58.029 56.100 0.284 0.000 0.959 68 R CB -0.037 30.352 30.300 0.148 0.000 0.856 68 R HN 0.388 nan 8.270 nan 0.000 0.437 69 T N -3.984 110.676 114.554 0.177 0.000 2.930 69 T HA 0.296 4.639 4.350 -0.013 0.000 0.290 69 T C 1.229 175.988 174.700 0.099 0.000 1.052 69 T CA -0.939 61.222 62.100 0.102 0.000 1.017 69 T CB 1.509 70.414 68.868 0.062 0.000 1.137 69 T HN 0.012 nan 8.240 nan 0.000 0.511 70 L N 0.314 121.546 121.223 0.014 0.000 2.046 70 L HA -0.083 4.249 4.340 -0.013 0.000 0.208 70 L C 3.008 179.892 176.870 0.023 0.000 1.077 70 L CA 1.507 56.339 54.840 -0.014 0.000 0.747 70 L CB -0.675 41.292 42.059 -0.152 0.000 0.896 70 L HN 0.767 nan 8.230 nan 0.000 0.432 71 Q N 0.925 120.731 119.800 0.010 0.000 2.112 71 Q HA -0.231 4.101 4.340 -0.013 0.000 0.206 71 Q C 1.917 177.945 176.000 0.047 0.000 0.987 71 Q CA 1.970 57.781 55.803 0.012 0.000 0.858 71 Q CB -0.192 28.548 28.738 0.002 0.000 0.905 71 Q HN 0.369 nan 8.270 nan 0.000 0.420 72 N N -0.034 118.712 118.700 0.078 0.000 2.069 72 N HA -0.146 4.587 4.740 -0.013 0.000 0.191 72 N C 1.741 177.379 175.510 0.214 0.000 1.031 72 N CA 1.628 54.740 53.050 0.104 0.000 0.852 72 N CB -0.363 38.196 38.487 0.120 0.000 1.018 72 N HN 0.374 nan 8.380 nan 0.000 0.423 73 I N 0.322 121.080 120.570 0.313 0.000 2.118 73 I HA -0.291 3.871 4.170 -0.013 0.000 0.241 73 I C 1.868 178.155 176.117 0.284 0.000 1.070 73 I CA 1.008 62.538 61.300 0.384 0.000 1.327 73 I CB -0.266 37.853 38.000 0.198 0.000 1.034 73 I HN 0.058 nan 8.210 nan 0.000 0.405 74 L N 0.573 121.904 121.223 0.180 0.000 2.046 74 L HA -0.216 4.116 4.340 -0.013 0.000 0.208 74 L C 2.669 179.582 176.870 0.072 0.000 1.077 74 L CA 1.935 56.905 54.840 0.216 0.000 0.747 74 L CB -0.853 41.259 42.059 0.089 0.000 0.896 74 L HN 0.407 nan 8.230 nan 0.000 0.432 75 E N -1.017 119.183 120.200 0.000 0.000 2.076 75 E HA -0.127 4.216 4.350 -0.013 0.000 0.190 75 E C 2.081 178.606 176.600 -0.125 0.000 0.979 75 E CA 1.400 57.729 56.400 -0.120 0.000 0.807 75 E CB -0.553 29.099 29.700 -0.080 0.000 0.761 75 E HN 0.247 nan 8.360 nan 0.000 0.454 76 V N 2.062 121.971 119.914 -0.009 0.000 2.332 76 V HA -0.263 3.850 4.120 -0.013 0.000 0.248 76 V C 2.306 178.427 176.094 0.044 0.000 1.055 76 V CA 2.393 64.696 62.300 0.004 0.000 1.038 76 V CB -0.603 31.227 31.823 0.011 0.000 0.651 76 V HN 0.296 nan 8.190 nan 0.000 0.450 77 E N -0.245 120.052 120.200 0.161 0.000 2.107 77 E HA -0.217 4.125 4.350 -0.013 0.000 0.191 77 E C 2.295 178.858 176.600 -0.061 0.000 0.982 77 E CA 0.925 57.506 56.400 0.303 0.000 0.809 77 E CB -0.142 29.899 29.700 0.569 0.000 0.756 77 E HN 0.523 nan 8.360 nan 0.000 0.459 78 K N 1.208 121.137 120.400 -0.786 0.000 2.044 78 K HA -0.271 4.042 4.320 -0.013 0.000 0.210 78 K C 2.135 178.450 176.600 -0.476 0.000 1.049 78 K CA 1.767 57.267 56.287 -1.311 0.000 0.927 78 K CB 0.035 31.541 32.500 -1.656 0.000 0.713 78 K HN -0.093 nan 8.250 nan 0.000 0.443 79 E N 0.678 120.695 120.200 -0.306 0.000 2.072 79 E HA -0.161 4.181 4.350 -0.013 0.000 0.191 79 E C 1.912 178.446 176.600 -0.111 0.000 0.985 79 E CA 1.398 57.694 56.400 -0.173 0.000 0.801 79 E CB -0.119 29.493 29.700 -0.147 0.000 0.750 79 E HN 0.346 nan 8.360 nan 0.000 0.452 80 M N -1.138 118.403 119.600 -0.099 0.000 2.349 80 M HA -0.088 4.384 4.480 -0.013 0.000 0.266 80 M C 0.904 177.077 176.300 -0.212 0.000 1.076 80 M CA 1.322 56.525 55.300 -0.162 0.000 1.126 80 M CB 0.088 32.570 32.600 -0.197 0.000 1.392 80 M HN 0.184 nan 8.290 nan 0.000 0.440 81 Y N -0.415 119.892 120.300 0.013 0.000 2.524 81 Y HA 0.289 4.831 4.550 -0.013 0.000 0.270 81 Y C 1.691 177.628 175.900 0.062 0.000 1.094 81 Y CA 0.650 58.791 58.100 0.069 0.000 1.276 81 Y CB -0.037 38.520 38.460 0.162 0.000 1.130 81 Y HN 0.441 nan 8.280 nan 0.000 0.536 82 G N 0.966 109.867 108.800 0.169 0.000 2.536 82 G HA2 -0.377 3.575 3.960 -0.013 0.000 0.280 82 G HA3 -0.377 3.575 3.960 -0.013 0.000 0.280 82 G C 1.285 176.298 174.900 0.189 0.000 1.152 82 G CA 0.488 45.664 45.100 0.127 0.000 0.970 82 G HN 0.610 nan 8.290 nan 0.000 0.549 83 A N -0.731 122.183 122.820 0.155 0.000 2.123 83 A HA 0.326 4.638 4.320 -0.013 0.000 0.214 83 A C 1.975 179.648 177.584 0.147 0.000 1.152 83 A CA 2.044 54.164 52.037 0.139 0.000 0.728 83 A CB -0.243 18.811 19.000 0.091 0.000 0.814 83 A HN 0.548 nan 8.150 nan 0.000 0.464 84 E N -1.490 118.807 120.200 0.162 0.000 2.371 84 E HA -0.056 4.286 4.350 -0.013 0.000 0.194 84 E C 0.167 176.826 176.600 0.099 0.000 1.012 84 E CA -0.182 56.277 56.400 0.099 0.000 0.860 84 E CB -0.090 29.658 29.700 0.080 0.000 0.811 84 E HN 0.750 nan 8.360 nan 0.000 0.502 85 W N 3.670 124.962 121.300 -0.013 0.000 2.190 85 W HA 0.068 4.719 4.660 -0.015 0.000 0.330 85 W C -1.436 175.078 176.519 -0.009 0.000 1.299 85 W CA -1.466 55.859 57.345 -0.034 0.000 1.215 85 W CB 0.803 30.280 29.460 0.028 0.000 1.147 85 W HN -0.141 nan 8.180 nan 0.000 0.563 86 P HA -0.037 nan 4.420 nan 0.000 0.255 86 P C 0.035 176.972 177.300 -0.606 0.000 1.248 86 P CA 0.692 62.912 63.100 -1.467 0.000 0.807 86 P CB 0.157 30.934 31.700 -1.539 0.000 1.150 87 K N 1.490 121.708 120.400 -0.304 0.000 3.216 87 K HA 0.273 4.585 4.320 -0.013 0.000 0.277 87 K C -0.236 176.269 176.600 -0.159 0.000 1.246 87 K CA -0.224 55.970 56.287 -0.154 0.000 1.227 87 K CB -0.541 31.893 32.500 -0.111 0.000 1.487 87 K HN 0.012 nan 8.250 nan 0.000 0.341 88 V N -3.511 116.270 119.914 -0.223 0.000 3.242 88 V HA 0.773 4.885 4.120 -0.013 0.000 0.298 88 V C 0.261 176.197 176.094 -0.263 0.000 1.352 88 V CA -0.379 61.739 62.300 -0.303 0.000 1.052 88 V CB 0.962 32.393 31.823 -0.654 0.000 1.101 88 V HN 0.483 nan 8.190 nan 0.000 0.446 89 G N 1.483 110.151 108.800 -0.220 0.000 2.578 89 G HA2 0.066 4.018 3.960 -0.013 0.000 0.275 89 G HA3 0.066 4.018 3.960 -0.013 0.000 0.275 89 G C 1.067 175.972 174.900 0.007 0.000 1.271 89 G CA 1.321 46.385 45.100 -0.060 0.000 0.941 89 G HN 2.462 nan 8.290 nan 0.000 0.564 90 A N -1.977 120.865 122.820 0.037 0.000 2.015 90 A HA 0.160 4.473 4.320 -0.013 0.000 0.219 90 A C 2.584 180.215 177.584 0.079 0.000 1.163 90 A CA 2.844 54.901 52.037 0.035 0.000 0.646 90 A CB -0.877 18.107 19.000 -0.027 0.000 0.806 90 A HN 1.321 nan 8.150 nan 0.000 0.448 91 T N 0.184 114.798 114.554 0.100 0.000 2.720 91 T HA -0.171 4.171 4.350 -0.013 0.000 0.268 91 T C 1.809 176.563 174.700 0.089 0.000 1.037 91 T CA 1.657 63.822 62.100 0.108 0.000 1.144 91 T CB -0.333 68.558 68.868 0.038 0.000 0.864 91 T HN 0.354 nan 8.240 nan 0.000 0.444 92 L N 1.258 122.491 121.223 0.017 0.000 2.072 92 L HA 0.208 4.540 4.340 -0.013 0.000 0.205 92 L C 2.608 179.569 176.870 0.152 0.000 1.079 92 L CA 1.715 56.592 54.840 0.062 0.000 0.752 92 L CB -1.098 40.991 42.059 0.049 0.000 0.906 92 L HN 0.209 nan 8.230 nan 0.000 0.436 93 A N -0.446 122.445 122.820 0.118 0.000 1.883 93 A HA -0.230 4.083 4.320 -0.013 0.000 0.217 93 A C 2.244 179.900 177.584 0.120 0.000 1.186 93 A CA 2.063 54.178 52.037 0.129 0.000 0.624 93 A CB -1.111 17.939 19.000 0.084 0.000 0.822 93 A HN 0.478 nan 8.150 nan 0.000 0.444 94 L N -0.840 120.443 121.223 0.099 0.000 2.141 94 L HA -0.083 4.249 4.340 -0.013 0.000 0.209 94 L C 2.394 179.167 176.870 -0.163 0.000 1.094 94 L CA 2.184 57.063 54.840 0.065 0.000 0.763 94 L CB -0.450 41.695 42.059 0.143 0.000 0.908 94 L HN 0.534 nan 8.230 nan 0.000 0.437 95 M N -2.067 117.378 119.600 -0.258 0.000 2.108 95 M HA -0.273 4.199 4.480 -0.013 0.000 0.261 95 M C 2.023 177.924 176.300 -0.665 0.000 1.066 95 M CA 2.193 57.050 55.300 -0.738 0.000 1.107 95 M CB -0.268 31.989 32.600 -0.572 0.000 1.356 95 M HN 0.362 nan 8.290 nan 0.000 0.406 96 W N -0.217 120.919 121.300 -0.275 0.000 2.453 96 W HA -0.089 4.564 4.660 -0.011 0.000 0.289 96 W C 2.016 178.458 176.519 -0.128 0.000 1.215 96 W CA 0.127 57.345 57.345 -0.211 0.000 1.297 96 W CB -0.416 28.965 29.460 -0.131 0.000 1.113 96 W HN 0.215 nan 8.180 nan 0.000 0.551 97 L N 2.201 123.494 121.223 0.117 0.000 2.012 97 L HA -0.234 4.098 4.340 -0.013 0.000 0.210 97 L C 2.502 179.434 176.870 0.102 0.000 1.073 97 L CA 2.428 57.345 54.840 0.129 0.000 0.748 97 L CB -1.112 41.042 42.059 0.158 0.000 0.891 97 L HN 0.105 nan 8.230 nan 0.000 0.431 98 K N -0.901 119.478 120.400 -0.035 0.000 2.152 98 K HA -0.208 4.104 4.320 -0.013 0.000 0.206 98 K C 2.091 178.754 176.600 0.105 0.000 1.048 98 K CA 1.741 58.016 56.287 -0.020 0.000 0.933 98 K CB -0.417 31.887 32.500 -0.326 0.000 0.721 98 K HN 0.324 nan 8.250 nan 0.000 0.447 99 R N 0.407 120.895 120.500 -0.020 0.000 2.093 99 R HA 0.018 4.350 4.340 -0.013 0.000 0.224 99 R C 2.680 179.106 176.300 0.211 0.000 1.101 99 R CA 1.146 57.293 56.100 0.078 0.000 0.979 99 R CB -0.432 29.788 30.300 -0.134 0.000 0.877 99 R HN 0.475 nan 8.270 nan 0.000 0.441 100 G N 1.167 110.096 108.800 0.215 0.000 2.422 100 G HA2 -0.200 3.753 3.960 -0.013 0.000 0.218 100 G HA3 -0.200 3.753 3.960 -0.013 0.000 0.218 100 G C 1.424 176.546 174.900 0.371 0.000 1.146 100 G CA 0.404 45.669 45.100 0.275 0.000 0.769 100 G HN 0.098 nan 8.290 nan 0.000 0.547 101 L N -0.312 121.107 121.223 0.326 0.000 2.056 101 L HA 0.022 4.355 4.340 -0.013 0.000 0.207 101 L C 2.896 179.956 176.870 0.317 0.000 1.078 101 L CA 1.111 56.181 54.840 0.382 0.000 0.749 101 L CB -0.304 41.929 42.059 0.290 0.000 0.901 101 L HN 0.165 nan 8.230 nan 0.000 0.433 102 R N 0.392 121.028 120.500 0.228 0.000 2.092 102 R HA -0.212 4.120 4.340 -0.013 0.000 0.231 102 R C 2.204 178.614 176.300 0.185 0.000 1.119 102 R CA 1.483 57.651 56.100 0.113 0.000 0.970 102 R CB -0.816 29.505 30.300 0.035 0.000 0.864 102 R HN 0.232 nan 8.270 nan 0.000 0.440 103 F N 0.437 120.481 119.950 0.157 0.000 2.065 103 F HA -0.203 4.319 4.527 -0.010 0.000 0.298 103 F C 1.809 177.761 175.800 0.252 0.000 1.112 103 F CA 2.013 60.121 58.000 0.180 0.000 1.212 103 F CB -0.255 38.857 39.000 0.186 0.000 0.975 103 F HN 0.032 nan 8.300 nan 0.000 0.476 104 I N 0.194 121.085 120.570 0.535 0.000 2.226 104 I HA -0.327 3.835 4.170 -0.013 0.000 0.245 104 I C 2.616 178.967 176.117 0.389 0.000 1.100 104 I CA 1.689 63.272 61.300 0.472 0.000 1.374 104 I CB -0.728 37.567 38.000 0.491 0.000 1.057 104 I HN 0.364 nan 8.210 nan 0.000 0.413 105 Q N 0.943 121.008 119.800 0.442 0.000 2.002 105 Q HA -0.204 4.128 4.340 -0.013 0.000 0.204 105 Q C 2.401 178.486 176.000 0.141 0.000 0.988 105 Q CA 2.370 58.392 55.803 0.366 0.000 0.843 105 Q CB -0.076 28.778 28.738 0.192 0.000 0.908 105 Q HN 0.362 nan 8.270 nan 0.000 0.420 106 V N 1.013 120.947 119.914 0.033 0.000 2.332 106 V HA -0.247 3.866 4.120 -0.013 0.000 0.248 106 V C 2.165 178.226 176.094 -0.055 0.000 1.055 106 V CA 2.017 64.290 62.300 -0.045 0.000 1.038 106 V CB -0.892 30.876 31.823 -0.093 0.000 0.651 106 V HN 0.418 nan 8.190 nan 0.000 0.450 107 F N 0.556 120.338 119.950 -0.281 0.000 2.069 107 F HA -0.192 4.327 4.527 -0.014 0.000 0.298 107 F C 2.064 177.797 175.800 -0.112 0.000 1.113 107 F CA 1.809 59.646 58.000 -0.272 0.000 1.214 107 F CB -0.341 38.404 39.000 -0.424 0.000 0.978 107 F HN 0.024 nan 8.300 nan 0.000 0.474 108 L N -0.173 121.027 121.223 -0.038 0.000 2.083 108 L HA -0.214 4.118 4.340 -0.013 0.000 0.209 108 L C 2.517 179.326 176.870 -0.102 0.000 1.083 108 L CA 1.581 56.365 54.840 -0.093 0.000 0.752 108 L CB -0.854 41.271 42.059 0.110 0.000 0.899 108 L HN 0.242 nan 8.230 nan 0.000 0.433 109 Q N -0.178 119.597 119.800 -0.042 0.000 2.046 109 Q HA -0.197 4.136 4.340 -0.013 0.000 0.200 109 Q C 2.413 178.363 176.000 -0.083 0.000 0.975 109 Q CA 2.103 57.884 55.803 -0.038 0.000 0.836 109 Q CB -0.326 28.404 28.738 -0.013 0.000 0.896 109 Q HN 0.305 nan 8.270 nan 0.000 0.428 110 S N -0.668 114.960 115.700 -0.120 0.000 2.365 110 S HA -0.153 4.309 4.470 -0.013 0.000 0.225 110 S C 1.792 176.292 174.600 -0.168 0.000 1.039 110 S CA 1.456 59.575 58.200 -0.136 0.000 1.033 110 S CB -0.379 62.732 63.200 -0.148 0.000 0.887 110 S HN 0.475 nan 8.310 nan 0.000 0.447 111 I N 1.313 121.722 120.570 -0.268 0.000 2.142 111 I HA -0.165 3.997 4.170 -0.013 0.000 0.240 111 I C 2.648 178.694 176.117 -0.119 0.000 1.078 111 I CA 1.016 62.173 61.300 -0.237 0.000 1.343 111 I CB -1.810 35.989 38.000 -0.335 0.000 1.046 111 I HN 0.427 nan 8.210 nan 0.000 0.405 112 C N 0.932 120.175 119.300 -0.095 0.000 2.411 112 C HA -0.169 4.284 4.460 -0.013 0.000 0.279 112 C C 2.082 177.047 174.990 -0.041 0.000 1.288 112 C CA 0.662 59.650 59.018 -0.049 0.000 1.764 112 C CB -1.090 26.633 27.740 -0.029 0.000 1.974 112 C HN 0.480 nan 8.230 nan 0.000 0.498 113 D N -0.323 120.047 120.400 -0.049 0.000 2.363 113 D HA 0.164 4.796 4.640 -0.013 0.000 0.226 113 D C 1.759 178.038 176.300 -0.035 0.000 1.020 113 D CA 1.149 55.127 54.000 -0.038 0.000 0.892 113 D CB -0.368 40.409 40.800 -0.039 0.000 0.900 113 D HN 0.583 nan 8.370 nan 0.000 0.531 114 G N 1.223 109.999 108.800 -0.040 0.000 2.143 114 G HA2 -0.314 3.639 3.960 -0.013 0.000 0.248 114 G HA3 -0.314 3.639 3.960 -0.013 0.000 0.248 114 G C -0.012 174.871 174.900 -0.029 0.000 0.991 114 G CA -0.130 44.951 45.100 -0.031 0.000 0.689 114 G HN 0.374 nan 8.290 nan 0.000 0.522 115 E N 0.687 120.863 120.200 -0.040 0.000 2.344 115 E HA 0.488 4.830 4.350 -0.013 0.000 0.270 115 E C 0.904 177.490 176.600 -0.024 0.000 1.021 115 E CA 0.145 56.527 56.400 -0.030 0.000 0.887 115 E CB 0.459 30.138 29.700 -0.036 0.000 0.997 115 E HN 0.707 nan 8.360 nan 0.000 0.429 116 R N 1.365 121.863 120.500 -0.003 0.000 2.716 116 R HA 0.327 4.659 4.340 -0.013 0.000 0.271 116 R C -1.515 174.804 176.300 0.032 0.000 1.028 116 R CA -0.994 55.115 56.100 0.016 0.000 0.883 116 R CB 0.804 31.114 30.300 0.017 0.000 1.250 116 R HN 0.334 nan 8.270 nan 0.000 0.465 117 D N 1.249 121.683 120.400 0.057 0.000 2.380 117 D HA 0.083 4.716 4.640 -0.013 0.000 0.230 117 D C 0.777 177.106 176.300 0.048 0.000 1.154 117 D CA -0.254 53.788 54.000 0.070 0.000 0.859 117 D CB 1.125 42.002 40.800 0.128 0.000 1.045 117 D HN 0.433 nan 8.370 nan 0.000 0.495 118 E N 3.196 123.408 120.200 0.019 0.000 2.114 118 E HA -0.233 4.109 4.350 -0.013 0.000 0.199 118 E C 1.131 177.710 176.600 -0.036 0.000 1.008 118 E CA 1.029 57.427 56.400 -0.003 0.000 0.810 118 E CB -0.052 29.642 29.700 -0.009 0.000 0.739 118 E HN 0.572 nan 8.360 nan 0.000 0.456 119 N N 0.592 119.249 118.700 -0.071 0.000 2.166 119 N HA -0.104 4.628 4.740 -0.013 0.000 0.186 119 N C 0.521 175.780 175.510 -0.418 0.000 1.019 119 N CA 0.999 53.909 53.050 -0.234 0.000 0.856 119 N CB -0.106 38.231 38.487 -0.250 0.000 0.993 119 N HN 0.335 nan 8.380 nan 0.000 0.426 120 H N -0.373 118.727 119.070 0.050 0.000 2.448 120 H HA 0.204 4.752 4.556 -0.013 0.000 0.237 120 H C -1.567 173.801 175.328 0.067 0.000 1.391 120 H CA -1.285 54.803 56.048 0.068 0.000 1.477 120 H CB 1.660 31.470 29.762 0.081 0.000 1.520 120 H HN 0.155 nan 8.280 nan 0.000 0.502 121 P HA -0.091 nan 4.420 nan 0.000 0.221 121 P C 1.033 178.390 177.300 0.095 0.000 1.150 121 P CA 0.926 64.075 63.100 0.082 0.000 0.800 121 P CB 0.695 32.419 31.700 0.040 0.000 0.787 122 N N -0.791 117.986 118.700 0.129 0.000 2.235 122 N HA 0.141 4.873 4.740 -0.013 0.000 0.209 122 N C 0.237 175.916 175.510 0.282 0.000 1.122 122 N CA -0.087 53.051 53.050 0.146 0.000 0.845 122 N CB -0.349 38.161 38.487 0.039 0.000 1.004 122 N HN 0.060 nan 8.380 nan 0.000 0.499 123 L N 0.604 121.967 121.223 0.234 0.000 2.387 123 L HA 0.426 4.758 4.340 -0.013 0.000 0.266 123 L C 1.228 178.161 176.870 0.105 0.000 1.059 123 L CA -0.681 54.266 54.840 0.178 0.000 0.801 123 L CB 1.452 43.580 42.059 0.116 0.000 1.223 123 L HN 0.085 nan 8.230 nan 0.000 0.456 124 I N -2.844 117.768 120.570 0.069 0.000 3.936 124 I HA 0.216 4.378 4.170 -0.013 0.000 0.330 124 I C 1.463 177.638 176.117 0.096 0.000 1.509 124 I CA -0.309 61.031 61.300 0.067 0.000 1.126 124 I CB 0.135 38.183 38.000 0.080 0.000 1.115 124 I HN 0.624 nan 8.210 nan 0.000 0.424 125 R N 0.947 121.465 120.500 0.031 0.000 2.092 125 R HA -0.049 4.283 4.340 -0.013 0.000 0.231 125 R C 2.284 178.625 176.300 0.068 0.000 1.119 125 R CA 1.301 57.397 56.100 -0.006 0.000 0.970 125 R CB -0.297 29.921 30.300 -0.137 0.000 0.864 125 R HN 0.378 nan 8.270 nan 0.000 0.440 126 V N 2.355 122.310 119.914 0.069 0.000 2.515 126 V HA -0.213 3.900 4.120 -0.013 0.000 0.250 126 V C 1.603 177.752 176.094 0.092 0.000 1.058 126 V CA 1.705 64.053 62.300 0.081 0.000 1.064 126 V CB -0.348 31.511 31.823 0.061 0.000 0.675 126 V HN 0.367 nan 8.190 nan 0.000 0.461 127 N N 0.638 119.386 118.700 0.081 0.000 2.171 127 N HA -0.081 4.652 4.740 -0.013 0.000 0.184 127 N C 1.906 177.565 175.510 0.248 0.000 1.021 127 N CA 1.515 54.594 53.050 0.049 0.000 0.854 127 N CB -0.297 38.089 38.487 -0.169 0.000 0.994 127 N HN 0.542 nan 8.380 nan 0.000 0.426 128 A N 1.081 124.149 122.820 0.414 0.000 1.898 128 A HA -0.081 4.232 4.320 -0.013 0.000 0.216 128 A C 2.415 180.285 177.584 0.477 0.000 1.181 128 A CA 1.661 53.980 52.037 0.471 0.000 0.620 128 A CB -0.978 18.267 19.000 0.407 0.000 0.819 128 A HN 0.224 nan 8.150 nan 0.000 0.442 129 T N -0.249 114.543 114.554 0.396 0.000 2.746 129 T HA -0.160 4.183 4.350 -0.013 0.000 0.267 129 T C 1.989 176.841 174.700 0.253 0.000 1.039 129 T CA 1.725 64.061 62.100 0.394 0.000 1.142 129 T CB -0.195 68.843 68.868 0.283 0.000 0.866 129 T HN 0.628 nan 8.240 nan 0.000 0.444 130 K N 1.107 121.599 120.400 0.153 0.000 2.032 130 K HA -0.083 4.230 4.320 -0.013 0.000 0.209 130 K C 2.517 179.133 176.600 0.027 0.000 1.048 130 K CA 1.356 57.685 56.287 0.070 0.000 0.927 130 K CB -0.374 32.142 32.500 0.028 0.000 0.712 130 K HN 0.266 nan 8.250 nan 0.000 0.441 131 A N 0.505 123.313 122.820 -0.020 0.000 1.883 131 A HA -0.221 4.091 4.320 -0.013 0.000 0.217 131 A C 2.104 179.695 177.584 0.011 0.000 1.186 131 A CA 1.642 53.555 52.037 -0.207 0.000 0.624 131 A CB -1.036 17.518 19.000 -0.743 0.000 0.822 131 A HN 0.602 nan 8.150 nan 0.000 0.444 132 Y N 0.723 121.078 120.300 0.092 0.000 2.097 132 Y HA -0.232 4.311 4.550 -0.013 0.000 0.282 132 Y C 2.313 178.160 175.900 -0.088 0.000 1.152 132 Y CA 2.301 60.406 58.100 0.009 0.000 1.136 132 Y CB -0.519 37.601 38.460 -0.566 0.000 0.975 132 Y HN 0.498 nan 8.280 nan 0.000 0.498 133 E N -0.637 119.517 120.200 -0.076 0.000 2.097 133 E HA -0.259 4.083 4.350 -0.013 0.000 0.196 133 E C 2.131 178.630 176.600 -0.168 0.000 1.000 133 E CA 1.891 58.204 56.400 -0.145 0.000 0.804 133 E CB -0.214 29.475 29.700 -0.018 0.000 0.740 133 E HN 0.546 nan 8.360 nan 0.000 0.454 134 M N -0.779 118.760 119.600 -0.101 0.000 2.288 134 M HA 0.040 4.512 4.480 -0.013 0.000 0.266 134 M C 2.168 178.425 176.300 -0.071 0.000 1.072 134 M CA 0.948 56.194 55.300 -0.089 0.000 1.132 134 M CB 0.160 32.715 32.600 -0.074 0.000 1.386 134 M HN 0.108 nan 8.290 nan 0.000 0.432 135 A N -0.404 122.391 122.820 -0.043 0.000 2.013 135 A HA 0.293 4.605 4.320 -0.013 0.000 0.204 135 A C 1.852 179.460 177.584 0.040 0.000 1.262 135 A CA 0.277 52.349 52.037 0.057 0.000 0.800 135 A CB 0.187 19.288 19.000 0.169 0.000 0.909 135 A HN 0.388 nan 8.150 nan 0.000 0.472 136 L N -1.787 119.314 121.223 -0.203 0.000 2.694 136 L HA 0.210 4.543 4.340 -0.013 0.000 0.228 136 L C 2.175 178.553 176.870 -0.819 0.000 1.048 136 L CA 0.487 55.088 54.840 -0.398 0.000 0.887 136 L CB -0.095 41.714 42.059 -0.417 0.000 1.265 136 L HN 0.274 nan 8.230 nan 0.000 0.492 137 K N 1.861 121.582 120.400 -1.132 0.000 2.059 137 K HA -0.249 4.063 4.320 -0.013 0.000 0.212 137 K C 1.880 178.167 176.600 -0.521 0.000 1.050 137 K CA 2.214 57.921 56.287 -0.966 0.000 0.927 137 K CB 0.027 32.092 32.500 -0.726 0.000 0.714 137 K HN 0.280 nan 8.250 nan 0.000 0.447 138 K N -1.036 119.005 120.400 -0.599 0.000 2.555 138 K HA -0.127 4.185 4.320 -0.013 0.000 0.193 138 K C 0.506 176.693 176.600 -0.689 0.000 1.032 138 K CA 1.117 57.039 56.287 -0.609 0.000 1.004 138 K CB 0.019 32.112 32.500 -0.679 0.000 0.804 138 K HN 0.211 nan 8.250 nan 0.000 0.496 139 Y N 0.558 120.741 120.300 -0.195 0.000 2.467 139 Y HA 0.274 4.815 4.550 -0.014 0.000 0.250 139 Y C -0.143 175.898 175.900 0.234 0.000 1.155 139 Y CA -0.615 57.444 58.100 -0.067 0.000 1.249 139 Y CB 0.134 38.477 38.460 -0.195 0.000 1.146 139 Y HN 0.087 nan 8.280 nan 0.000 0.524 140 H N -0.566 118.572 119.070 0.113 0.000 2.466 140 H HA 0.492 5.041 4.556 -0.011 0.000 0.338 140 H C 0.632 176.019 175.328 0.099 0.000 1.091 140 H CA -0.920 55.206 56.048 0.129 0.000 1.207 140 H CB 1.591 31.449 29.762 0.160 0.000 1.466 140 H HN 0.309 nan 8.280 nan 0.000 0.493 141 G N 1.646 110.566 108.800 0.200 0.000 2.683 141 G HA2 -0.134 3.818 3.960 -0.013 0.000 0.260 141 G HA3 -0.134 3.818 3.960 -0.013 0.000 0.260 141 G C 1.007 175.995 174.900 0.147 0.000 1.238 141 G CA -0.529 44.660 45.100 0.149 0.000 0.934 141 G HN 0.956 nan 8.290 nan 0.000 0.534 142 W N -0.236 121.118 121.300 0.090 0.000 2.402 142 W HA -0.059 4.593 4.660 -0.013 0.000 0.286 142 W C 1.614 178.182 176.519 0.081 0.000 1.221 142 W CA 0.747 58.146 57.345 0.089 0.000 1.257 142 W CB -0.585 28.914 29.460 0.065 0.000 1.120 142 W HN 0.343 nan 8.180 nan 0.000 0.551 143 I N 1.269 121.330 120.570 -0.848 0.000 2.252 143 I HA -0.273 3.890 4.170 -0.013 0.000 0.245 143 I C 2.575 178.519 176.117 -0.290 0.000 1.102 143 I CA 1.410 62.227 61.300 -0.805 0.000 1.385 143 I CB -0.801 36.663 38.000 -0.892 0.000 1.064 143 I HN -0.217 nan 8.210 nan 0.000 0.414 144 V N 0.393 120.187 119.914 -0.199 0.000 2.548 144 V HA -0.227 3.885 4.120 -0.013 0.000 0.249 144 V C 2.402 178.537 176.094 0.067 0.000 1.055 144 V CA 1.515 63.734 62.300 -0.135 0.000 1.065 144 V CB -0.655 30.986 31.823 -0.302 0.000 0.681 144 V HN 0.458 nan 8.190 nan 0.000 0.462 145 Q N -0.257 119.666 119.800 0.206 0.000 2.061 145 Q HA -0.231 4.102 4.340 -0.013 0.000 0.204 145 Q C 2.429 178.578 176.000 0.249 0.000 0.984 145 Q CA 1.343 57.357 55.803 0.352 0.000 0.846 145 Q CB -0.255 28.717 28.738 0.390 0.000 0.902 145 Q HN 0.460 nan 8.270 nan 0.000 0.421 146 K N 0.830 121.339 120.400 0.181 0.000 2.063 146 K HA -0.135 4.178 4.320 -0.013 0.000 0.208 146 K C 2.037 178.669 176.600 0.053 0.000 1.048 146 K CA 1.031 57.403 56.287 0.141 0.000 0.928 146 K CB -0.203 32.393 32.500 0.161 0.000 0.713 146 K HN 0.223 nan 8.250 nan 0.000 0.442 147 I N 0.276 120.846 120.570 0.000 0.000 2.226 147 I HA -0.295 3.867 4.170 -0.013 0.000 0.245 147 I C 2.288 178.362 176.117 -0.072 0.000 1.100 147 I CA 1.045 62.313 61.300 -0.053 0.000 1.374 147 I CB -0.351 37.593 38.000 -0.093 0.000 1.057 147 I HN 0.063 nan 8.210 nan 0.000 0.413 148 F N 1.887 121.737 119.950 -0.166 0.000 2.065 148 F HA -0.324 4.196 4.527 -0.012 0.000 0.298 148 F C 2.596 178.261 175.800 -0.225 0.000 1.112 148 F CA 1.909 59.734 58.000 -0.291 0.000 1.212 148 F CB -0.566 38.048 39.000 -0.644 0.000 0.975 148 F HN 0.060 nan 8.300 nan 0.000 0.476 149 Q N 0.231 119.891 119.800 -0.234 0.000 2.133 149 Q HA -0.259 4.073 4.340 -0.013 0.000 0.208 149 Q C 2.467 178.387 176.000 -0.133 0.000 0.991 149 Q CA 1.965 57.647 55.803 -0.202 0.000 0.867 149 Q CB -0.630 28.147 28.738 0.066 0.000 0.911 149 Q HN 0.601 nan 8.270 nan 0.000 0.417 150 A N 0.905 123.679 122.820 -0.077 0.000 1.872 150 A HA -0.048 4.265 4.320 -0.013 0.000 0.214 150 A C 2.339 179.881 177.584 -0.069 0.000 1.187 150 A CA 1.385 53.421 52.037 -0.002 0.000 0.614 150 A CB -0.900 18.070 19.000 -0.050 0.000 0.826 150 A HN 0.400 nan 8.150 nan 0.000 0.442 151 A N -0.292 122.382 122.820 -0.242 0.000 1.948 151 A HA -0.157 4.155 4.320 -0.013 0.000 0.220 151 A C 2.090 179.439 177.584 -0.392 0.000 1.177 151 A CA 1.858 53.689 52.037 -0.343 0.000 0.636 151 A CB -0.726 18.040 19.000 -0.390 0.000 0.815 151 A HN 0.774 nan 8.150 nan 0.000 0.449 152 L N -1.403 119.473 121.223 -0.577 0.000 2.137 152 L HA -0.201 4.132 4.340 -0.013 0.000 0.213 152 L C 2.000 178.572 176.870 -0.497 0.000 1.085 152 L CA 1.866 56.327 54.840 -0.632 0.000 0.760 152 L CB -0.725 40.800 42.059 -0.890 0.000 0.893 152 L HN 0.511 nan 8.230 nan 0.000 0.434 153 Y N -1.168 119.000 120.300 -0.219 0.000 2.583 153 Y HA 0.125 4.668 4.550 -0.011 0.000 0.293 153 Y C 2.235 178.063 175.900 -0.121 0.000 1.157 153 Y CA 0.540 58.548 58.100 -0.154 0.000 1.315 153 Y CB -0.566 37.808 38.460 -0.142 0.000 1.021 153 Y HN 0.279 nan 8.280 nan 0.000 0.536 154 A N 0.221 123.021 122.820 -0.033 0.000 2.178 154 A HA 0.398 4.710 4.320 -0.013 0.000 0.211 154 A C 1.487 179.164 177.584 0.155 0.000 1.157 154 A CA 0.307 52.352 52.037 0.014 0.000 0.780 154 A CB -0.687 18.243 19.000 -0.117 0.000 0.828 154 A HN 0.209 nan 8.150 nan 0.000 0.476 155 A N 1.924 124.813 122.820 0.115 0.000 2.567 155 A HA 0.430 4.743 4.320 -0.013 0.000 0.240 155 A C -1.661 175.935 177.584 0.020 0.000 1.053 155 A CA -0.605 51.498 52.037 0.111 0.000 0.755 155 A CB -0.377 18.622 19.000 -0.002 0.000 0.978 155 A HN 0.383 nan 8.150 nan 0.000 0.507 156 P HA 0.182 nan 4.420 nan 0.000 0.275 156 P C -0.577 176.750 177.300 0.045 0.000 1.266 156 P CA -0.155 62.975 63.100 0.050 0.000 0.793 156 P CB 0.260 32.056 31.700 0.160 0.000 1.074 157 Y N -0.013 120.352 120.300 0.109 0.000 2.457 157 Y HA 0.019 4.561 4.550 -0.013 0.000 0.341 157 Y C 2.275 178.254 175.900 0.131 0.000 1.240 157 Y CA 0.359 58.517 58.100 0.097 0.000 1.437 157 Y CB 0.251 38.760 38.460 0.082 0.000 1.328 157 Y HN 0.448 nan 8.280 nan 0.000 0.588 158 K N 0.555 121.134 120.400 0.298 0.000 2.020 158 K HA -0.242 4.071 4.320 -0.013 0.000 0.212 158 K C 2.108 178.846 176.600 0.231 0.000 1.050 158 K CA 2.123 58.548 56.287 0.230 0.000 0.929 158 K CB -0.279 32.305 32.500 0.141 0.000 0.714 158 K HN 0.822 nan 8.250 nan 0.000 0.443 159 S N 0.539 116.341 115.700 0.170 0.000 2.383 159 S HA -0.185 4.277 4.470 -0.013 0.000 0.229 159 S C 1.471 176.143 174.600 0.119 0.000 1.030 159 S CA 1.709 59.971 58.200 0.105 0.000 1.002 159 S CB -0.392 62.832 63.200 0.040 0.000 0.829 159 S HN 0.352 nan 8.310 nan 0.000 0.467 160 D N 0.499 121.011 120.400 0.186 0.000 2.162 160 D HA 0.104 4.736 4.640 -0.013 0.000 0.203 160 D C 1.484 177.881 176.300 0.162 0.000 0.967 160 D CA 0.608 54.709 54.000 0.167 0.000 0.840 160 D CB -0.574 40.360 40.800 0.224 0.000 0.972 160 D HN 0.454 nan 8.370 nan 0.000 0.482 161 F N 1.358 121.355 119.950 0.078 0.000 2.126 161 F HA -0.144 4.374 4.527 -0.016 0.000 0.299 161 F C 1.934 177.754 175.800 0.033 0.000 1.096 161 F CA 1.266 59.300 58.000 0.056 0.000 1.255 161 F CB -0.270 38.785 39.000 0.091 0.000 0.997 161 F HN -0.103 nan 8.300 nan 0.000 0.479 162 L N 0.069 121.276 121.223 -0.026 0.000 2.072 162 L HA -0.166 4.167 4.340 -0.013 0.000 0.205 162 L C 2.580 179.363 176.870 -0.144 0.000 1.079 162 L CA 1.514 56.269 54.840 -0.142 0.000 0.752 162 L CB -0.754 41.303 42.059 -0.003 0.000 0.906 162 L HN 0.055 nan 8.230 nan 0.000 0.436 163 K N 0.572 120.934 120.400 -0.063 0.000 2.152 163 K HA -0.191 4.121 4.320 -0.013 0.000 0.206 163 K C 1.976 178.530 176.600 -0.076 0.000 1.048 163 K CA 1.347 57.603 56.287 -0.051 0.000 0.933 163 K CB -0.022 32.471 32.500 -0.011 0.000 0.721 163 K HN 0.295 nan 8.250 nan 0.000 0.447 164 A N 0.692 123.450 122.820 -0.104 0.000 2.066 164 A HA 0.004 4.317 4.320 -0.013 0.000 0.218 164 A C 1.813 179.311 177.584 -0.143 0.000 1.157 164 A CA 0.689 52.662 52.037 -0.107 0.000 0.670 164 A CB -0.200 18.753 19.000 -0.078 0.000 0.804 164 A HN 0.297 nan 8.150 nan 0.000 0.453 165 L N -0.387 120.699 121.223 -0.228 0.000 2.554 165 L HA 0.098 4.430 4.340 -0.013 0.000 0.226 165 L C 0.356 177.172 176.870 -0.090 0.000 1.137 165 L CA -0.009 54.736 54.840 -0.158 0.000 0.863 165 L CB -0.041 41.821 42.059 -0.330 0.000 0.985 165 L HN 0.214 nan 8.230 nan 0.000 0.451 170 N N 0.909 119.593 118.700 -0.026 0.000 2.485 170 N HA 0.662 5.395 4.740 -0.013 0.000 0.243 170 N C -0.985 174.512 175.510 -0.023 0.000 0.987 170 N CA -0.695 52.341 53.050 -0.023 0.000 0.940 170 N CB 1.746 40.222 38.487 -0.019 0.000 1.122 170 N HN 0.647 nan 8.380 nan 0.000 0.509 171 V N 1.057 120.957 119.914 -0.025 0.000 2.932 171 V HA 0.449 4.561 4.120 -0.013 0.000 0.307 171 V C 0.156 176.236 176.094 -0.023 0.000 1.147 171 V CA -0.836 61.449 62.300 -0.025 0.000 0.951 171 V CB 2.207 34.011 31.823 -0.031 0.000 1.031 171 V HN 0.860 nan 8.190 nan 0.000 0.426 172 T N 0.102 114.644 114.554 -0.020 0.000 2.856 172 T HA 0.156 4.498 4.350 -0.013 0.000 0.306 172 T C 1.076 175.764 174.700 -0.020 0.000 1.062 172 T CA 0.426 62.516 62.100 -0.018 0.000 1.083 172 T CB 0.899 69.758 68.868 -0.014 0.000 0.984 172 T HN 0.829 nan 8.240 nan 0.000 0.542 173 E N 0.495 120.685 120.200 -0.017 0.000 2.097 173 E HA -0.238 4.105 4.350 -0.013 0.000 0.196 173 E C 1.818 178.409 176.600 -0.016 0.000 1.000 173 E CA 1.669 58.060 56.400 -0.016 0.000 0.804 173 E CB -0.060 29.636 29.700 -0.007 0.000 0.740 173 E HN 0.807 nan 8.360 nan 0.000 0.454 174 E N 0.401 120.593 120.200 -0.014 0.000 2.051 174 E HA -0.211 4.132 4.350 -0.013 0.000 0.192 174 E C 1.871 178.463 176.600 -0.015 0.000 0.991 174 E CA 1.352 57.744 56.400 -0.013 0.000 0.799 174 E CB -0.165 29.529 29.700 -0.011 0.000 0.748 174 E HN 0.184 nan 8.360 nan 0.000 0.449 175 E N 0.265 120.455 120.200 -0.017 0.000 2.058 175 E HA -0.210 4.133 4.350 -0.013 0.000 0.194 175 E C 2.070 178.655 176.600 -0.024 0.000 0.997 175 E CA 1.335 57.723 56.400 -0.019 0.000 0.801 175 E CB -0.724 28.964 29.700 -0.020 0.000 0.746 175 E HN 0.352 nan 8.360 nan 0.000 0.450 176 C N -0.107 119.174 119.300 -0.032 0.000 2.413 176 C HA -0.099 4.353 4.460 -0.013 0.000 0.277 176 C C 2.635 177.600 174.990 -0.042 0.000 1.228 176 C CA 1.081 60.072 59.018 -0.046 0.000 1.731 176 C CB -1.328 26.377 27.740 -0.059 0.000 2.042 176 C HN 0.550 nan 8.230 nan 0.000 0.468 177 L N 0.707 121.912 121.223 -0.029 0.000 2.079 177 L HA -0.136 4.197 4.340 -0.013 0.000 0.210 177 L C 2.712 179.576 176.870 -0.010 0.000 1.081 177 L CA 2.035 56.864 54.840 -0.020 0.000 0.752 177 L CB -0.819 41.230 42.059 -0.015 0.000 0.896 177 L HN 0.366 nan 8.230 nan 0.000 0.433 178 E N 0.299 120.494 120.200 -0.009 0.000 2.106 178 E HA -0.179 4.164 4.350 -0.013 0.000 0.192 178 E C 2.089 178.693 176.600 0.006 0.000 0.984 178 E CA 1.127 57.526 56.400 -0.001 0.000 0.806 178 E CB 0.111 29.808 29.700 -0.004 0.000 0.750 178 E HN 0.126 nan 8.360 nan 0.000 0.458 179 K N 0.208 120.606 120.400 -0.003 0.000 2.057 179 K HA -0.041 4.271 4.320 -0.013 0.000 0.206 179 K C 2.246 178.861 176.600 0.025 0.000 1.050 179 K CA 1.099 57.388 56.287 0.002 0.000 0.935 179 K CB -0.649 31.836 32.500 -0.024 0.000 0.715 179 K HN 0.284 nan 8.250 nan 0.000 0.439 180 I N 0.827 121.398 120.570 0.002 0.000 2.163 180 I HA -0.303 3.860 4.170 -0.013 0.000 0.243 180 I C 2.410 178.591 176.117 0.107 0.000 1.085 180 I CA 1.318 62.640 61.300 0.037 0.000 1.347 180 I CB -0.287 37.708 38.000 -0.008 0.000 1.044 180 I HN 0.134 nan 8.210 nan 0.000 0.408 181 R N 0.333 120.868 120.500 0.058 0.000 2.091 181 R HA -0.214 4.119 4.340 -0.013 0.000 0.238 181 R C 2.341 178.678 176.300 0.062 0.000 1.136 181 R CA 1.518 57.649 56.100 0.052 0.000 0.959 181 R CB -0.665 29.649 30.300 0.023 0.000 0.856 181 R HN 0.265 nan 8.270 nan 0.000 0.437 182 L N 0.467 121.729 121.223 0.065 0.000 2.012 182 L HA -0.179 4.153 4.340 -0.013 0.000 0.210 182 L C 2.087 179.016 176.870 0.098 0.000 1.073 182 L CA 1.652 56.531 54.840 0.065 0.000 0.748 182 L CB -0.630 41.463 42.059 0.056 0.000 0.891 182 L HN 0.081 nan 8.230 nan 0.000 0.431 183 F N -0.250 119.691 119.950 -0.014 0.000 2.161 183 F HA -0.222 4.310 4.527 0.009 0.000 0.300 183 F C 1.990 177.816 175.800 0.043 0.000 1.089 183 F CA 1.763 59.754 58.000 -0.015 0.000 1.282 183 F CB -0.340 38.608 39.000 -0.086 0.000 1.010 183 F HN 0.075 nan 8.300 nan 0.000 0.485 184 L N -0.662 120.546 121.223 -0.025 0.000 2.265 184 L HA -0.186 4.147 4.340 -0.013 0.000 0.215 184 L C 2.251 179.089 176.870 -0.053 0.000 1.117 184 L CA 0.412 55.231 54.840 -0.035 0.000 0.782 184 L CB -0.663 41.451 42.059 0.093 0.000 0.914 184 L HN 0.080 nan 8.230 nan 0.000 0.441 185 V N 0.214 120.098 119.914 -0.050 0.000 2.216 185 V HA -0.289 3.824 4.120 -0.013 0.000 0.243 185 V C 2.092 178.157 176.094 -0.048 0.000 1.044 185 V CA 2.143 64.423 62.300 -0.033 0.000 0.995 185 V CB -0.534 31.281 31.823 -0.014 0.000 0.633 185 V HN 0.508 nan 8.190 nan 0.000 0.446 186 N N -1.107 117.557 118.700 -0.060 0.000 2.331 186 N HA -0.124 4.608 4.740 -0.013 0.000 0.180 186 N C 1.647 177.130 175.510 -0.045 0.000 1.019 186 N CA 1.081 54.108 53.050 -0.038 0.000 0.881 186 N CB -0.507 37.973 38.487 -0.011 0.000 0.972 186 N HN 0.606 nan 8.380 nan 0.000 0.435 187 Y N 2.171 122.278 120.300 -0.322 0.000 2.097 187 Y HA -0.218 4.322 4.550 -0.018 0.000 0.282 187 Y C 2.226 178.042 175.900 -0.140 0.000 1.152 187 Y CA 1.716 59.613 58.100 -0.339 0.000 1.136 187 Y CB -0.740 37.246 38.460 -0.789 0.000 0.975 187 Y HN -0.001 nan 8.280 nan 0.000 0.498 188 T N 0.667 115.145 114.554 -0.127 0.000 2.708 188 T HA -0.191 4.152 4.350 -0.013 0.000 0.266 188 T C 2.140 176.761 174.700 -0.132 0.000 1.037 188 T CA 1.552 63.558 62.100 -0.156 0.000 1.146 188 T CB -0.883 67.943 68.868 -0.071 0.000 0.865 188 T HN 0.476 nan 8.240 nan 0.000 0.435 189 A N 1.411 124.183 122.820 -0.080 0.000 1.908 189 A HA -0.153 4.159 4.320 -0.013 0.000 0.218 189 A C 2.566 180.123 177.584 -0.044 0.000 1.181 189 A CA 2.200 54.207 52.037 -0.051 0.000 0.627 189 A CB -1.303 17.681 19.000 -0.027 0.000 0.818 189 A HN 0.487 nan 8.150 nan 0.000 0.445 190 T N 0.337 114.867 114.554 -0.040 0.000 2.701 190 T HA -0.088 4.254 4.350 -0.013 0.000 0.263 190 T C 1.819 176.506 174.700 -0.022 0.000 1.040 190 T CA 1.563 63.663 62.100 -0.001 0.000 1.147 190 T CB -0.441 68.480 68.868 0.089 0.000 0.865 190 T HN 0.423 nan 8.240 nan 0.000 0.426 191 I N 1.403 121.916 120.570 -0.094 0.000 2.208 191 I HA -0.192 3.970 4.170 -0.013 0.000 0.245 191 I C 2.333 178.459 176.117 0.014 0.000 1.097 191 I CA 1.180 62.448 61.300 -0.054 0.000 1.363 191 I CB -0.431 37.440 38.000 -0.215 0.000 1.051 191 I HN 0.118 nan 8.210 nan 0.000 0.413 192 D N 0.528 120.888 120.400 -0.067 0.000 2.123 192 D HA -0.144 4.489 4.640 -0.013 0.000 0.196 192 D C 2.356 178.677 176.300 0.035 0.000 0.992 192 D CA 1.171 55.144 54.000 -0.046 0.000 0.833 192 D CB -0.278 40.481 40.800 -0.068 0.000 0.954 192 D HN 0.131 nan 8.370 nan 0.000 0.455 193 V N 0.900 120.825 119.914 0.019 0.000 2.515 193 V HA -0.183 3.930 4.120 -0.013 0.000 0.250 193 V C 2.410 178.536 176.094 0.053 0.000 1.058 193 V CA 0.943 63.258 62.300 0.026 0.000 1.064 193 V CB -0.240 31.585 31.823 0.003 0.000 0.675 193 V HN 0.209 nan 8.190 nan 0.000 0.461 194 I N -1.549 119.059 120.570 0.063 0.000 2.286 194 I HA -0.219 3.944 4.170 -0.013 0.000 0.245 194 I C 2.347 178.561 176.117 0.161 0.000 1.104 194 I CA 1.585 62.932 61.300 0.078 0.000 1.397 194 I CB -0.348 37.656 38.000 0.008 0.000 1.072 194 I HN 0.252 nan 8.210 nan 0.000 0.417 195 Y N 1.015 121.309 120.300 -0.010 0.000 2.242 195 Y HA -0.267 4.279 4.550 -0.008 0.000 0.291 195 Y C 2.640 178.565 175.900 0.042 0.000 1.137 195 Y CA 1.764 59.857 58.100 -0.011 0.000 1.181 195 Y CB -0.418 38.005 38.460 -0.061 0.000 0.989 195 Y HN 0.234 nan 8.280 nan 0.000 0.527 196 E N 0.077 120.383 120.200 0.177 0.000 2.077 196 E HA -0.287 4.056 4.350 -0.013 0.000 0.193 196 E C 2.312 178.961 176.600 0.081 0.000 0.989 196 E CA 1.458 57.920 56.400 0.103 0.000 0.800 196 E CB -0.294 29.445 29.700 0.064 0.000 0.746 196 E HN 0.488 nan 8.360 nan 0.000 0.452 197 M N -0.377 119.271 119.600 0.080 0.000 2.149 197 M HA -0.218 4.254 4.480 -0.013 0.000 0.261 197 M C 1.605 177.901 176.300 -0.007 0.000 1.064 197 M CA 1.588 56.907 55.300 0.032 0.000 1.102 197 M CB -0.130 32.480 32.600 0.016 0.000 1.369 197 M HN 0.206 nan 8.290 nan 0.000 0.408 198 Y N 0.215 120.478 120.300 -0.061 0.000 2.263 198 Y HA -0.152 4.389 4.550 -0.016 0.000 0.292 198 Y C 2.534 178.398 175.900 -0.059 0.000 1.130 198 Y CA 2.021 60.061 58.100 -0.100 0.000 1.179 198 Y CB -0.797 37.523 38.460 -0.233 0.000 0.998 198 Y HN 0.288 nan 8.280 nan 0.000 0.532 199 T N -0.425 114.185 114.554 0.094 0.000 2.737 199 T HA -0.174 4.168 4.350 -0.013 0.000 0.265 199 T C 1.798 176.522 174.700 0.041 0.000 1.038 199 T CA 1.367 63.502 62.100 0.060 0.000 1.144 199 T CB -0.191 68.715 68.868 0.065 0.000 0.866 199 T HN 0.243 nan 8.240 nan 0.000 0.434 200 Q N 0.335 120.155 119.800 0.034 0.000 2.170 200 Q HA 0.107 4.440 4.340 -0.013 0.000 0.203 200 Q C 1.977 177.995 176.000 0.030 0.000 0.976 200 Q CA 0.894 56.712 55.803 0.026 0.000 0.858 200 Q CB -0.244 28.505 28.738 0.018 0.000 0.907 200 Q HN 0.438 nan 8.270 nan 0.000 0.433 201 M N 0.066 119.683 119.600 0.028 0.000 2.495 201 M HA 0.041 4.513 4.480 -0.013 0.000 0.237 201 M C 0.172 176.557 176.300 0.142 0.000 1.131 201 M CA 0.112 55.458 55.300 0.077 0.000 1.032 201 M CB -0.630 32.013 32.600 0.072 0.000 1.513 201 M HN 0.134 nan 8.290 nan 0.000 0.488 202 N N 0.964 119.708 118.700 0.075 0.000 2.721 202 N HA -0.184 4.548 4.740 -0.013 0.000 0.249 202 N C 0.352 175.870 175.510 0.012 0.000 1.072 202 N CA 0.825 53.914 53.050 0.065 0.000 0.710 202 N CB -0.805 37.739 38.487 0.095 0.000 0.993 202 N HN 0.460 nan 8.380 nan 0.000 0.547 203 A N -0.925 121.848 122.820 -0.079 0.000 2.308 203 A HA 0.195 4.508 4.320 -0.013 0.000 0.217 203 A C 0.727 178.229 177.584 -0.137 0.000 1.216 203 A CA 0.262 52.096 52.037 -0.338 0.000 0.864 203 A CB 0.142 18.796 19.000 -0.576 0.000 0.902 203 A HN 0.450 nan 8.150 nan 0.000 0.499 204 E N 0.361 120.551 120.200 -0.017 0.000 2.360 204 E HA 0.480 4.822 4.350 -0.013 0.000 0.269 204 E C -0.718 175.817 176.600 -0.107 0.000 1.022 204 E CA 0.206 56.569 56.400 -0.062 0.000 0.887 204 E CB 0.310 29.973 29.700 -0.063 0.000 0.990 204 E HN 0.387 nan 8.360 nan 0.000 0.426 205 L N 3.799 124.920 121.223 -0.171 0.000 2.341 205 L HA 0.475 4.807 4.340 -0.013 0.000 0.267 205 L C 0.170 176.977 176.870 -0.105 0.000 1.009 205 L CA -0.740 54.056 54.840 -0.072 0.000 0.819 205 L CB 1.856 43.947 42.059 0.053 0.000 1.323 205 L HN 0.604 nan 8.230 nan 0.000 0.425 206 N N -0.486 118.236 118.700 0.037 0.000 2.235 206 N HA 0.080 4.812 4.740 -0.013 0.000 0.231 206 N C -0.735 174.851 175.510 0.127 0.000 1.177 206 N CA -0.455 52.661 53.050 0.109 0.000 0.874 206 N CB 0.356 38.901 38.487 0.096 0.000 1.097 206 N HN 0.496 nan 8.380 nan 0.000 0.518 207 Y N 0.753 121.123 120.300 0.117 0.000 2.683 207 Y HA 0.185 4.728 4.550 -0.011 0.000 0.340 207 Y C 0.167 176.218 175.900 0.251 0.000 1.245 207 Y CA -0.732 57.457 58.100 0.148 0.000 1.485 207 Y CB 0.621 39.154 38.460 0.123 0.000 1.328 207 Y HN -0.199 nan 8.280 nan 0.000 0.603 208 K N 3.124 123.708 120.400 0.307 0.000 2.095 208 K HA 0.635 4.948 4.320 -0.013 0.000 0.252 208 K C -0.532 176.274 176.600 0.343 0.000 0.977 208 K CA -0.896 55.556 56.287 0.275 0.000 0.900 208 K CB 1.933 34.553 32.500 0.200 0.000 1.060 208 K HN 0.713 nan 8.250 nan 0.000 0.449 209 V N 0.000 120.084 119.914 0.283 0.000 2.409 209 V HA 0.000 4.112 4.120 -0.013 0.000 0.244 209 V CA 0.000 62.392 62.300 0.154 0.000 1.235 209 V CB 0.000 31.851 31.823 0.047 0.000 1.184 209 V HN 0.000 nan 8.190 nan 0.000 0.556