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 1r0c_1_H DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 T N -2.660 111.859 114.554 -0.058 0.000 2.604 2 T HA 0.470 4.819 4.350 -0.000 0.000 0.267 2 T C -1.070 173.576 174.700 -0.089 0.000 0.923 2 T CA -0.581 61.492 62.100 -0.045 0.000 1.077 2 T CB 1.566 70.418 68.868 -0.028 0.000 1.392 2 T HN 0.418 nan 8.240 nan 0.000 0.531 3 H N 0.924 119.905 119.070 -0.148 0.000 2.541 3 H HA 0.435 4.991 4.556 -0.000 0.000 0.246 3 H C -1.496 173.762 175.328 -0.116 0.000 1.341 3 H CA -0.425 55.517 56.048 -0.177 0.000 1.469 3 H CB -0.100 29.599 29.762 -0.105 0.000 1.472 3 H HN 0.252 nan 8.280 nan 0.000 0.503 4 D N 3.008 123.280 120.400 -0.213 0.000 2.469 4 D HA 0.176 4.816 4.640 -0.000 0.000 0.251 4 D C -0.612 175.581 176.300 -0.178 0.000 1.173 4 D CA -0.571 53.350 54.000 -0.132 0.000 0.882 4 D CB 0.985 41.738 40.800 -0.078 0.000 1.129 4 D HN 0.526 nan 8.370 nan 0.000 0.549 5 N N 1.869 120.475 118.700 -0.156 0.000 2.473 5 N HA 0.336 5.076 4.740 -0.000 0.000 0.291 5 N C 0.320 175.799 175.510 -0.051 0.000 1.083 5 N CA -0.327 52.653 53.050 -0.118 0.000 0.951 5 N CB 2.307 40.726 38.487 -0.113 0.000 1.164 5 N HN 0.175 nan 8.380 nan 0.000 0.480 6 K N 0.722 121.102 120.400 -0.033 0.000 2.502 6 K HA 0.569 4.889 4.320 -0.000 0.000 0.256 6 K C 0.712 177.309 176.600 -0.005 0.000 1.053 6 K CA -0.673 55.604 56.287 -0.016 0.000 1.002 6 K CB 1.203 33.694 32.500 -0.015 0.000 1.384 6 K HN 0.219 nan 8.250 nan 0.000 0.537 7 L N -0.327 120.895 121.223 -0.002 0.000 2.775 7 L HA 0.113 4.453 4.340 -0.000 0.000 0.175 7 L C 1.820 178.691 176.870 0.002 0.000 1.110 7 L CA -0.090 54.751 54.840 0.002 0.000 0.862 7 L CB -0.210 41.850 42.059 0.002 0.000 1.381 7 L HN 0.446 nan 8.230 nan 0.000 0.499 8 Q N 0.667 120.468 119.800 0.001 0.000 2.592 8 Q HA -0.080 4.260 4.340 -0.000 0.000 0.219 8 Q C -0.807 175.193 176.000 -0.001 0.000 0.984 8 Q CA 0.570 56.373 55.803 0.000 0.000 0.911 8 Q CB 0.121 28.859 28.738 0.001 0.000 0.962 8 Q HN 0.192 nan 8.270 nan 0.000 0.532 9 V N 0.626 120.539 119.914 -0.001 0.000 2.852 9 V HA 0.113 4.233 4.120 -0.000 0.000 0.300 9 V C -1.281 174.816 176.094 0.004 0.000 1.205 9 V CA -0.914 61.385 62.300 -0.002 0.000 0.940 9 V CB 2.305 34.124 31.823 -0.006 0.000 1.047 9 V HN -0.007 nan 8.190 nan 0.000 0.429 10 E N 2.980 123.184 120.200 0.006 0.000 2.152 10 E HA 0.620 4.970 4.350 -0.000 0.000 0.285 10 E C 0.278 176.891 176.600 0.021 0.000 1.043 10 E CA 0.004 56.412 56.400 0.013 0.000 0.839 10 E CB 1.479 31.185 29.700 0.010 0.000 1.069 10 E HN 0.806 nan 8.360 nan 0.000 0.399 11 A N 5.231 128.076 122.820 0.041 0.000 3.213 11 A HA 0.290 4.610 4.320 -0.000 0.000 0.308 11 A C 0.244 177.900 177.584 0.121 0.000 1.177 11 A CA -0.498 51.584 52.037 0.074 0.000 1.010 11 A CB -0.574 18.474 19.000 0.081 0.000 1.092 11 A HN 0.636 nan 8.150 nan 0.000 0.583 12 I N 0.573 121.161 120.570 0.031 0.000 3.543 12 I HA -0.006 4.164 4.170 -0.000 0.000 0.262 12 I C 0.985 176.953 176.117 -0.249 0.000 1.301 12 I CA 0.246 61.498 61.300 -0.080 0.000 1.242 12 I CB 0.535 38.486 38.000 -0.083 0.000 1.402 12 I HN 0.547 nan 8.210 nan 0.000 0.671 13 K N 1.932 121.982 120.400 -0.583 0.000 2.123 13 K HA 0.452 4.772 4.320 -0.000 0.000 0.248 13 K C -0.309 176.138 176.600 -0.255 0.000 0.969 13 K CA -0.846 55.054 56.287 -0.645 0.000 0.882 13 K CB 1.069 32.835 32.500 -1.224 0.000 1.080 13 K HN 0.380 nan 8.250 nan 0.000 0.441 14 R N -0.096 120.335 120.500 -0.115 0.000 2.994 14 R HA -0.124 4.216 4.340 -0.000 0.000 0.267 14 R C -0.926 175.383 176.300 0.016 0.000 0.914 14 R CA 1.110 57.203 56.100 -0.012 0.000 0.668 14 R CB -1.785 28.474 30.300 -0.068 0.000 1.524 14 R HN 1.146 nan 8.270 nan 0.000 0.478 15 G N 0.055 108.939 108.800 0.140 0.000 2.579 15 G HA2 0.384 4.344 3.960 -0.000 0.000 0.292 15 G HA3 0.384 4.344 3.960 -0.000 0.000 0.292 15 G C -0.951 174.101 174.900 0.254 0.000 1.484 15 G CA -0.386 44.810 45.100 0.159 0.000 0.813 15 G HN 0.098 nan 8.290 nan 0.000 0.515 16 T N 0.290 114.994 114.554 0.251 0.000 2.889 16 T HA 0.549 4.899 4.350 -0.000 0.000 0.291 16 T C 0.002 174.748 174.700 0.076 0.000 0.995 16 T CA -0.149 62.055 62.100 0.172 0.000 1.092 16 T CB 1.468 70.449 68.868 0.190 0.000 0.954 16 T HN 0.496 nan 8.240 nan 0.000 0.506 17 V N 4.234 124.169 119.914 0.035 0.000 2.540 17 V HA 0.484 4.604 4.120 -0.000 0.000 0.302 17 V C -0.252 175.842 176.094 -0.000 0.000 1.035 17 V CA -0.838 61.471 62.300 0.014 0.000 0.873 17 V CB 1.779 33.605 31.823 0.005 0.000 0.992 17 V HN 0.778 nan 8.190 nan 0.000 0.428 18 I N 3.476 124.044 120.570 -0.003 0.000 2.388 18 I HA 0.392 4.561 4.170 -0.000 0.000 0.281 18 I C -0.540 175.563 176.117 -0.024 0.000 1.046 18 I CA -0.107 61.190 61.300 -0.004 0.000 1.187 18 I CB 1.207 39.211 38.000 0.005 0.000 1.351 18 I HN 0.586 nan 8.210 nan 0.000 0.472 19 D N 4.662 125.034 120.400 -0.047 0.000 2.268 19 D HA 0.348 4.988 4.640 -0.000 0.000 0.249 19 D C -0.331 175.905 176.300 -0.106 0.000 1.008 19 D CA 0.235 54.129 54.000 -0.177 0.000 0.939 19 D CB 0.684 41.299 40.800 -0.308 0.000 1.170 19 D HN 0.376 nan 8.370 nan 0.000 0.468 20 H N 1.108 120.190 119.070 0.020 0.000 3.195 20 H HA -0.146 4.410 4.556 -0.000 0.000 0.330 20 H C -0.780 174.566 175.328 0.030 0.000 1.015 20 H CA 0.457 56.519 56.048 0.022 0.000 1.043 20 H CB -1.421 28.351 29.762 0.017 0.000 1.581 20 H HN 0.335 nan 8.280 nan 0.000 0.365 21 I N 3.919 124.556 120.570 0.111 0.000 2.447 21 I HA 0.216 4.386 4.170 -0.000 0.000 0.287 21 I C -2.058 174.113 176.117 0.090 0.000 1.023 21 I CA -1.827 59.531 61.300 0.096 0.000 1.083 21 I CB 2.333 40.378 38.000 0.076 0.000 1.245 21 I HN 0.015 nan 8.210 nan 0.000 0.434 22 P HA -0.076 nan 4.420 nan 0.000 0.267 22 P C -0.369 176.976 177.300 0.076 0.000 1.195 22 P CA -0.038 63.110 63.100 0.081 0.000 0.773 22 P CB 0.500 32.251 31.700 0.086 0.000 0.837 23 A N 3.433 126.291 122.820 0.063 0.000 2.520 23 A HA 0.074 4.394 4.320 -0.000 0.000 0.245 23 A C 0.613 178.235 177.584 0.064 0.000 1.072 23 A CA 0.274 52.344 52.037 0.056 0.000 0.761 23 A CB -0.501 18.525 19.000 0.044 0.000 1.004 23 A HN 0.632 nan 8.150 nan 0.000 0.499 24 Q N 0.173 120.014 119.800 0.069 0.000 2.493 24 Q HA -0.160 4.180 4.340 -0.000 0.000 0.260 24 Q C 0.418 176.477 176.000 0.098 0.000 0.873 24 Q CA 1.244 57.097 55.803 0.084 0.000 1.150 24 Q CB -1.823 26.956 28.738 0.069 0.000 1.393 24 Q HN 0.809 nan 8.270 nan 0.000 0.607 25 I N -2.208 118.419 120.570 0.096 0.000 4.139 25 I HA 0.097 4.267 4.170 -0.000 0.000 0.320 25 I C 2.158 178.321 176.117 0.077 0.000 1.290 25 I CA 1.273 62.626 61.300 0.089 0.000 1.253 25 I CB -0.685 37.386 38.000 0.119 0.000 1.122 25 I HN 0.201 nan 8.210 nan 0.000 0.421 26 G N 1.171 110.030 108.800 0.099 0.000 2.433 26 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.216 26 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.216 26 G C 1.588 176.561 174.900 0.121 0.000 1.186 26 G CA 0.484 45.645 45.100 0.102 0.000 0.779 26 G HN 0.279 nan 8.290 nan 0.000 0.543 27 F N 1.771 121.718 119.950 -0.005 0.000 2.216 27 F HA 0.042 4.569 4.527 -0.000 0.000 0.300 27 F C 2.567 178.341 175.800 -0.044 0.000 1.085 27 F CA 1.462 59.451 58.000 -0.018 0.000 1.326 27 F CB -0.036 38.953 39.000 -0.019 0.000 1.027 27 F HN 0.043 nan 8.300 nan 0.000 0.497 28 K N 0.092 120.403 120.400 -0.148 0.000 2.057 28 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 28 K C 2.148 178.538 176.600 -0.350 0.000 1.050 28 K CA 1.511 57.603 56.287 -0.326 0.000 0.935 28 K CB -0.384 31.967 32.500 -0.249 0.000 0.715 28 K HN 0.341 nan 8.250 nan 0.000 0.439 29 L N 0.983 122.113 121.223 -0.155 0.000 2.046 29 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 29 L C 2.393 179.292 176.870 0.048 0.000 1.077 29 L CA 1.055 55.935 54.840 0.067 0.000 0.747 29 L CB -0.564 41.593 42.059 0.162 0.000 0.896 29 L HN 0.165 nan 8.230 nan 0.000 0.432 30 L N -0.830 120.352 121.223 -0.068 0.000 1.989 30 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 30 L C 2.756 179.511 176.870 -0.191 0.000 1.071 30 L CA 1.447 56.236 54.840 -0.086 0.000 0.749 30 L CB -0.527 41.486 42.059 -0.075 0.000 0.890 30 L HN 0.200 nan 8.230 nan 0.000 0.431 31 S N 0.044 115.499 115.700 -0.409 0.000 2.344 31 S HA -0.141 4.329 4.470 -0.000 0.000 0.217 31 S C 1.960 176.362 174.600 -0.330 0.000 1.033 31 S CA 1.202 59.157 58.200 -0.409 0.000 1.017 31 S CB -0.545 62.307 63.200 -0.580 0.000 0.941 31 S HN 0.253 nan 8.310 nan 0.000 0.430 32 L N -0.191 120.759 121.223 -0.456 0.000 2.051 32 L HA -0.143 4.197 4.340 -0.000 0.000 0.214 32 L C 1.572 178.049 176.870 -0.654 0.000 1.076 32 L CA 1.465 55.927 54.840 -0.631 0.000 0.758 32 L CB -0.533 40.920 42.059 -1.010 0.000 0.890 32 L HN 0.281 nan 8.230 nan 0.000 0.433 33 F N -0.576 119.306 119.950 -0.114 0.000 2.641 33 F HA 0.161 4.688 4.527 -0.000 0.000 0.302 33 F C 0.742 176.514 175.800 -0.046 0.000 1.098 33 F CA -0.720 57.246 58.000 -0.056 0.000 1.318 33 F CB -0.377 38.599 39.000 -0.040 0.000 1.035 33 F HN -0.106 nan 8.300 nan 0.000 0.551 34 K N 0.947 121.365 120.400 0.030 0.000 3.490 34 K HA -0.221 4.099 4.320 -0.000 0.000 0.273 34 K C 0.589 177.219 176.600 0.049 0.000 0.916 34 K CA 0.126 56.423 56.287 0.017 0.000 0.718 34 K CB -1.709 30.802 32.500 0.018 0.000 1.477 34 K HN 0.443 nan 8.250 nan 0.000 0.452 35 L N -0.236 121.019 121.223 0.053 0.000 2.509 35 L HA -0.050 4.290 4.340 -0.000 0.000 0.222 35 L C 2.312 179.199 176.870 0.030 0.000 1.123 35 L CA 1.346 56.217 54.840 0.051 0.000 0.856 35 L CB -0.185 41.911 42.059 0.061 0.000 0.985 35 L HN 0.524 nan 8.230 nan 0.000 0.456 36 T N -4.529 110.038 114.554 0.021 0.000 3.081 36 T HA 0.038 4.388 4.350 -0.000 0.000 0.250 36 T C 0.824 175.532 174.700 0.014 0.000 1.100 36 T CA -0.132 61.979 62.100 0.019 0.000 1.038 36 T CB -0.110 68.773 68.868 0.024 0.000 0.962 36 T HN 0.211 nan 8.240 nan 0.000 0.516 37 E N 2.052 122.259 120.200 0.012 0.000 1.972 37 E HA 0.331 4.681 4.350 -0.000 0.000 0.292 37 E C -0.197 176.407 176.600 0.008 0.000 1.193 37 E CA -0.210 56.196 56.400 0.009 0.000 1.228 37 E CB 0.020 29.726 29.700 0.009 0.000 1.167 37 E HN 0.359 nan 8.360 nan 0.000 0.479 38 T N -0.269 114.287 114.554 0.004 0.000 2.677 38 T HA 0.109 4.459 4.350 -0.000 0.000 0.305 38 T C -0.859 173.839 174.700 -0.004 0.000 1.569 38 T CA -0.636 61.463 62.100 -0.001 0.000 0.984 38 T CB 1.243 70.109 68.868 -0.004 0.000 1.629 38 T HN 0.024 nan 8.240 nan 0.000 0.494 39 D N 0.376 120.770 120.400 -0.010 0.000 2.417 39 D HA 0.175 4.815 4.640 -0.000 0.000 0.207 39 D C 0.460 176.750 176.300 -0.016 0.000 1.075 39 D CA 0.176 54.169 54.000 -0.011 0.000 0.851 39 D CB 0.313 41.105 40.800 -0.013 0.000 0.976 39 D HN 0.345 nan 8.370 nan 0.000 0.505 40 Q N 0.954 120.741 119.800 -0.021 0.000 2.421 40 Q HA 0.168 4.507 4.340 -0.000 0.000 0.255 40 Q C 0.671 176.659 176.000 -0.021 0.000 1.013 40 Q CA 0.196 55.981 55.803 -0.029 0.000 0.895 40 Q CB 1.040 29.754 28.738 -0.040 0.000 1.271 40 Q HN 0.142 nan 8.270 nan 0.000 0.460 41 R N 0.888 121.374 120.500 -0.024 0.000 2.694 41 R HA 0.387 4.727 4.340 -0.000 0.000 0.268 41 R C -0.036 176.258 176.300 -0.010 0.000 1.061 41 R CA 0.137 56.228 56.100 -0.016 0.000 1.133 41 R CB 0.349 30.637 30.300 -0.022 0.000 1.020 41 R HN 0.504 nan 8.270 nan 0.000 0.475 42 I N 0.970 121.539 120.570 -0.001 0.000 2.548 42 I HA 0.164 4.334 4.170 -0.000 0.000 0.287 42 I C -0.739 175.383 176.117 0.010 0.000 1.103 42 I CA -0.514 60.790 61.300 0.007 0.000 1.049 42 I CB 2.549 40.558 38.000 0.015 0.000 1.232 42 I HN 0.496 nan 8.210 nan 0.000 0.429 43 T N 6.771 121.331 114.554 0.010 0.000 2.772 43 T HA 0.650 5.000 4.350 -0.000 0.000 0.288 43 T C -0.251 174.458 174.700 0.015 0.000 0.994 43 T CA -0.318 61.788 62.100 0.010 0.000 0.951 43 T CB 1.058 69.930 68.868 0.006 0.000 0.933 43 T HN 0.253 nan 8.240 nan 0.000 0.447 44 I N 2.030 122.611 120.570 0.019 0.000 2.530 44 I HA 0.695 4.865 4.170 -0.000 0.000 0.297 44 I C 0.505 176.633 176.117 0.019 0.000 1.011 44 I CA -0.885 60.430 61.300 0.026 0.000 1.107 44 I CB 2.161 40.187 38.000 0.042 0.000 1.285 44 I HN 0.736 nan 8.210 nan 0.000 0.436 45 G N 6.521 115.332 108.800 0.017 0.000 2.666 45 G HA2 0.747 4.707 3.960 -0.000 0.000 0.303 45 G HA3 0.747 4.707 3.960 -0.000 0.000 0.303 45 G C -1.282 173.628 174.900 0.016 0.000 1.412 45 G CA -0.398 44.709 45.100 0.011 0.000 0.979 45 G HN 0.400 nan 8.290 nan 0.000 0.507 46 L N 2.007 123.238 121.223 0.013 0.000 2.386 46 L HA 0.486 4.826 4.340 -0.000 0.000 0.271 46 L C 0.074 176.950 176.870 0.010 0.000 0.993 46 L CA -1.110 53.740 54.840 0.017 0.000 0.819 46 L CB 2.000 44.068 42.059 0.014 0.000 1.294 46 L HN 0.636 nan 8.230 nan 0.000 0.414 47 N N 1.981 120.690 118.700 0.015 0.000 2.815 47 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 47 N C -0.906 174.611 175.510 0.012 0.000 1.114 47 N CA 0.580 53.638 53.050 0.014 0.000 0.717 47 N CB -1.117 37.374 38.487 0.006 0.000 1.074 47 N HN 0.478 nan 8.380 nan 0.000 0.555 48 L N 0.916 122.146 121.223 0.012 0.000 2.264 48 L HA 0.428 4.768 4.340 -0.000 0.000 0.289 48 L C -1.920 174.958 176.870 0.014 0.000 1.044 48 L CA -1.546 53.299 54.840 0.008 0.000 0.807 48 L CB 0.891 42.950 42.059 0.000 0.000 1.192 48 L HN -0.291 nan 8.230 nan 0.000 0.425 49 P HA 0.109 nan 4.420 nan 0.000 0.269 49 P C -0.658 176.660 177.300 0.031 0.000 1.209 49 P CA -0.008 63.107 63.100 0.025 0.000 0.776 49 P CB 1.103 32.815 31.700 0.020 0.000 0.876 50 S N 1.025 116.757 115.700 0.054 0.000 2.537 50 S HA 0.552 5.022 4.470 -0.000 0.000 0.271 50 S C 1.161 175.825 174.600 0.106 0.000 1.148 50 S CA 0.026 58.275 58.200 0.082 0.000 0.868 50 S CB 0.624 63.884 63.200 0.100 0.000 1.115 50 S HN 0.646 nan 8.310 nan 0.000 0.461 51 G N 3.031 111.896 108.800 0.108 0.000 3.898 51 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.267 51 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.267 51 G C 0.167 175.094 174.900 0.046 0.000 0.909 51 G CA 1.558 46.702 45.100 0.074 0.000 0.790 51 G HN 0.957 nan 8.290 nan 0.000 1.411 52 E N 0.772 120.991 120.200 0.031 0.000 2.508 52 E HA 0.166 4.516 4.350 -0.000 0.000 0.266 52 E C 1.032 177.649 176.600 0.029 0.000 1.010 52 E CA -0.330 56.077 56.400 0.012 0.000 0.955 52 E CB 0.317 30.010 29.700 -0.012 0.000 0.946 52 E HN 0.468 nan 8.360 nan 0.000 0.454 53 M N 1.376 120.987 119.600 0.019 0.000 2.162 53 M HA 0.016 4.496 4.480 -0.000 0.000 0.273 53 M C 0.907 177.224 176.300 0.027 0.000 1.189 53 M CA 1.673 56.986 55.300 0.021 0.000 1.132 53 M CB -0.103 32.506 32.600 0.014 0.000 1.358 53 M HN 0.800 nan 8.290 nan 0.000 0.430 54 G N 2.459 111.273 108.800 0.024 0.000 2.539 54 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.256 54 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.256 54 G C -0.774 174.144 174.900 0.031 0.000 1.233 54 G CA 0.072 45.188 45.100 0.026 0.000 0.936 54 G HN 0.864 nan 8.290 nan 0.000 0.571 55 R N 0.173 120.693 120.500 0.033 0.000 2.892 55 R HA 0.735 5.075 4.340 -0.000 0.000 0.265 55 R C 0.275 176.602 176.300 0.045 0.000 1.025 55 R CA -0.397 55.724 56.100 0.034 0.000 0.982 55 R CB 2.172 32.488 30.300 0.026 0.000 1.185 55 R HN 0.982 nan 8.270 nan 0.000 0.484 56 K N -0.430 119.997 120.400 0.044 0.000 2.305 56 K HA 0.451 4.771 4.320 -0.000 0.000 0.268 56 K C -1.449 175.175 176.600 0.039 0.000 1.034 56 K CA -0.997 55.322 56.287 0.053 0.000 0.879 56 K CB 1.590 34.133 32.500 0.073 0.000 1.506 56 K HN 0.271 nan 8.250 nan 0.000 0.425 57 D N 0.190 120.615 120.400 0.042 0.000 2.527 57 D HA 0.472 5.111 4.640 -0.000 0.000 0.233 57 D C -1.450 174.860 176.300 0.017 0.000 1.063 57 D CA -0.486 53.535 54.000 0.035 0.000 0.880 57 D CB 2.361 43.194 40.800 0.056 0.000 1.457 57 D HN 0.367 nan 8.370 nan 0.000 0.475 58 L N 1.690 122.919 121.223 0.010 0.000 2.410 58 L HA 0.578 4.918 4.340 -0.000 0.000 0.270 58 L C -1.622 175.253 176.870 0.008 0.000 0.983 58 L CA -0.415 54.420 54.840 -0.009 0.000 0.822 58 L CB 1.557 43.598 42.059 -0.030 0.000 1.285 58 L HN 0.353 nan 8.230 nan 0.000 0.409 59 I N 4.423 124.997 120.570 0.008 0.000 2.533 59 I HA 0.485 4.655 4.170 -0.000 0.000 0.290 59 I C -0.780 175.345 176.117 0.013 0.000 1.056 59 I CA -0.709 60.602 61.300 0.018 0.000 1.057 59 I CB 1.982 40.000 38.000 0.030 0.000 1.240 59 I HN 0.512 nan 8.210 nan 0.000 0.423 60 K N 6.583 126.992 120.400 0.015 0.000 2.541 60 K HA 0.608 4.928 4.320 -0.000 0.000 0.250 60 K C -1.495 175.116 176.600 0.018 0.000 0.950 60 K CA -0.666 55.631 56.287 0.017 0.000 0.805 60 K CB 2.690 35.196 32.500 0.011 0.000 1.166 60 K HN 0.330 nan 8.250 nan 0.000 0.430 61 I N 2.704 123.289 120.570 0.026 0.000 2.390 61 I HA 0.121 4.291 4.170 -0.000 0.000 0.283 61 I C 0.101 176.224 176.117 0.010 0.000 1.016 61 I CA -0.354 60.957 61.300 0.018 0.000 1.151 61 I CB 1.304 39.317 38.000 0.023 0.000 1.293 61 I HN 0.436 nan 8.210 nan 0.000 0.458 62 E N 5.572 125.764 120.200 -0.013 0.000 2.384 62 E HA 0.013 4.363 4.350 -0.000 0.000 0.266 62 E C 0.357 176.911 176.600 -0.076 0.000 1.012 62 E CA -0.033 56.344 56.400 -0.038 0.000 0.901 62 E CB 0.285 29.956 29.700 -0.049 0.000 0.967 62 E HN 0.520 nan 8.360 nan 0.000 0.435 63 N N 2.312 120.937 118.700 -0.124 0.000 2.671 63 N HA -0.174 4.566 4.740 -0.000 0.000 0.261 63 N C -1.679 173.673 175.510 -0.263 0.000 1.053 63 N CA 1.040 53.952 53.050 -0.229 0.000 0.732 63 N CB -0.636 37.754 38.487 -0.163 0.000 0.887 63 N HN 0.518 nan 8.380 nan 0.000 0.546 64 T N 1.770 116.125 114.554 -0.330 0.000 3.709 64 T HA 0.336 4.686 4.350 -0.000 0.000 0.378 64 T C -0.836 173.853 174.700 -0.019 0.000 1.352 64 T CA -0.543 61.431 62.100 -0.210 0.000 1.144 64 T CB 0.674 69.505 68.868 -0.062 0.000 1.289 64 T HN 0.171 nan 8.240 nan 0.000 0.476 65 F N 2.068 122.010 119.950 -0.014 0.000 2.508 65 F HA 0.644 5.171 4.527 -0.000 0.000 0.325 65 F C -0.074 175.714 175.800 -0.020 0.000 1.090 65 F CA -1.448 56.542 58.000 -0.016 0.000 0.945 65 F CB 1.577 40.569 39.000 -0.012 0.000 1.156 65 F HN 0.177 nan 8.300 nan 0.000 0.463 66 L N 2.338 123.663 121.223 0.170 0.000 2.307 66 L HA 0.365 4.705 4.340 -0.000 0.000 0.282 66 L C 0.493 177.382 176.870 0.032 0.000 1.051 66 L CA -0.601 54.275 54.840 0.060 0.000 0.804 66 L CB 1.743 43.804 42.059 0.004 0.000 1.197 66 L HN 0.721 nan 8.230 nan 0.000 0.431 67 S N 0.981 116.694 115.700 0.022 0.000 2.625 67 S HA 0.015 4.485 4.470 -0.000 0.000 0.258 67 S C 0.926 175.519 174.600 -0.012 0.000 1.256 67 S CA 0.005 58.211 58.200 0.010 0.000 0.983 67 S CB 0.709 63.917 63.200 0.015 0.000 1.032 67 S HN 0.777 nan 8.310 nan 0.000 0.572 68 E N 0.142 120.335 120.200 -0.012 0.000 2.112 68 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 68 E C 1.131 177.721 176.600 -0.018 0.000 0.979 68 E CA 1.124 57.513 56.400 -0.018 0.000 0.814 68 E CB -0.250 29.442 29.700 -0.014 0.000 0.762 68 E HN 0.693 nan 8.360 nan 0.000 0.460 69 D N 0.656 121.050 120.400 -0.009 0.000 2.144 69 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 69 D C 1.940 178.230 176.300 -0.017 0.000 0.978 69 D CA 0.882 54.880 54.000 -0.004 0.000 0.833 69 D CB -0.175 40.631 40.800 0.009 0.000 0.961 69 D HN 0.360 nan 8.370 nan 0.000 0.470 70 Q N 0.575 120.356 119.800 -0.031 0.000 2.050 70 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 70 Q C 2.568 178.490 176.000 -0.130 0.000 0.980 70 Q CA 0.823 56.578 55.803 -0.079 0.000 0.840 70 Q CB -0.020 28.676 28.738 -0.070 0.000 0.898 70 Q HN 0.127 nan 8.270 nan 0.000 0.424 71 V N 2.004 121.865 119.914 -0.088 0.000 2.287 71 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 71 V C 1.667 177.717 176.094 -0.073 0.000 1.053 71 V CA 2.067 64.316 62.300 -0.086 0.000 1.027 71 V CB -0.603 31.188 31.823 -0.054 0.000 0.646 71 V HN 0.361 nan 8.190 nan 0.000 0.447 72 D N -0.430 119.942 120.400 -0.047 0.000 2.182 72 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 72 D C 2.056 178.346 176.300 -0.017 0.000 0.986 72 D CA 0.866 54.849 54.000 -0.027 0.000 0.847 72 D CB -0.314 40.476 40.800 -0.015 0.000 0.942 72 D HN 0.401 nan 8.370 nan 0.000 0.467 73 Q N -0.069 119.715 119.800 -0.027 0.000 2.594 73 Q HA 0.011 4.350 4.340 -0.000 0.000 0.219 73 Q C 1.641 177.686 176.000 0.075 0.000 0.980 73 Q CA 0.257 56.084 55.803 0.039 0.000 0.962 73 Q CB -0.043 28.718 28.738 0.040 0.000 0.987 73 Q HN 0.433 nan 8.270 nan 0.000 0.553 74 L N -1.839 119.391 121.223 0.011 0.000 2.781 74 L HA 0.222 4.561 4.340 -0.000 0.000 0.245 74 L C 1.977 178.905 176.870 0.097 0.000 1.118 74 L CA 0.281 55.182 54.840 0.102 0.000 0.918 74 L CB -0.098 41.952 42.059 -0.016 0.000 1.246 74 L HN -0.007 nan 8.230 nan 0.000 0.526 75 A N 0.651 123.481 122.820 0.018 0.000 1.917 75 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 75 A C 2.150 179.690 177.584 -0.072 0.000 1.182 75 A CA 1.845 53.869 52.037 -0.022 0.000 0.633 75 A CB -0.530 18.445 19.000 -0.041 0.000 0.819 75 A HN 0.319 nan 8.150 nan 0.000 0.448 76 L N -1.987 119.137 121.223 -0.166 0.000 2.201 76 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 76 L C 1.952 178.608 176.870 -0.357 0.000 1.105 76 L CA 1.760 56.394 54.840 -0.343 0.000 0.775 76 L CB -0.466 41.269 42.059 -0.540 0.000 0.913 76 L HN 0.506 nan 8.230 nan 0.000 0.440 77 Y N -1.291 119.054 120.300 0.074 0.000 2.464 77 Y HA 0.496 5.046 4.550 -0.000 0.000 0.288 77 Y C 1.285 177.227 175.900 0.069 0.000 1.133 77 Y CA 0.023 58.173 58.100 0.084 0.000 1.223 77 Y CB -0.299 38.239 38.460 0.131 0.000 1.187 77 Y HN 0.043 nan 8.280 nan 0.000 0.539 78 A N 1.647 124.594 122.820 0.211 0.000 2.842 78 A HA 0.393 4.713 4.320 -0.000 0.000 0.339 78 A C -2.064 175.564 177.584 0.074 0.000 1.177 78 A CA -1.214 50.902 52.037 0.133 0.000 0.797 78 A CB 0.256 19.337 19.000 0.134 0.000 1.094 78 A HN 0.038 nan 8.150 nan 0.000 0.474 79 P HA -0.100 nan 4.420 nan 0.000 0.222 79 P C 0.224 177.531 177.300 0.012 0.000 1.153 79 P CA 1.140 64.247 63.100 0.011 0.000 0.798 79 P CB 0.461 32.157 31.700 -0.006 0.000 0.796 80 Q N -0.403 119.412 119.800 0.024 0.000 2.186 80 Q HA 0.401 4.741 4.340 -0.000 0.000 0.241 80 Q C 0.366 176.391 176.000 0.041 0.000 0.849 80 Q CA -0.563 55.247 55.803 0.011 0.000 1.053 80 Q CB 0.537 29.273 28.738 -0.004 0.000 1.146 80 Q HN 0.142 nan 8.270 nan 0.000 0.475 81 A N 0.432 123.290 122.820 0.064 0.000 2.316 81 A HA 0.621 4.941 4.320 -0.000 0.000 0.284 81 A C -0.004 177.638 177.584 0.097 0.000 1.115 81 A CA -0.012 52.087 52.037 0.103 0.000 0.812 81 A CB 0.643 19.692 19.000 0.081 0.000 1.064 81 A HN 0.088 nan 8.150 nan 0.000 0.489 82 T N 1.277 115.924 114.554 0.155 0.000 2.797 82 T HA 0.503 4.853 4.350 -0.000 0.000 0.279 82 T C -0.667 174.072 174.700 0.065 0.000 0.991 82 T CA -0.262 61.919 62.100 0.134 0.000 0.979 82 T CB 1.237 70.275 68.868 0.283 0.000 0.943 82 T HN 0.413 nan 8.240 nan 0.000 0.444 83 V N 4.978 124.908 119.914 0.027 0.000 2.276 83 V HA 0.312 4.432 4.120 -0.000 0.000 0.268 83 V C -0.162 175.921 176.094 -0.018 0.000 1.032 83 V CA -1.081 61.218 62.300 -0.002 0.000 0.810 83 V CB 0.429 32.241 31.823 -0.018 0.000 1.060 83 V HN 0.762 nan 8.190 nan 0.000 0.446 84 N N 3.674 122.366 118.700 -0.013 0.000 2.472 84 N HA 0.360 5.100 4.740 -0.000 0.000 0.277 84 N C 0.017 175.496 175.510 -0.051 0.000 1.081 84 N CA -0.297 52.737 53.050 -0.027 0.000 0.973 84 N CB 1.867 40.350 38.487 -0.008 0.000 1.105 84 N HN 0.526 nan 8.380 nan 0.000 0.470 85 R N 1.884 122.322 120.500 -0.104 0.000 2.528 85 R HA 0.562 4.902 4.340 -0.000 0.000 0.271 85 R C -0.429 175.810 176.300 -0.103 0.000 1.056 85 R CA -0.312 55.672 56.100 -0.192 0.000 1.117 85 R CB 0.745 30.811 30.300 -0.391 0.000 1.085 85 R HN 0.528 nan 8.270 nan 0.000 0.530 86 I N 1.770 122.319 120.570 -0.035 0.000 2.571 86 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 86 I C -1.048 175.170 176.117 0.168 0.000 1.115 86 I CA -0.572 60.768 61.300 0.066 0.000 1.045 86 I CB 2.149 40.199 38.000 0.083 0.000 1.238 86 I HN 0.652 nan 8.210 nan 0.000 0.424 87 D N 4.494 124.973 120.400 0.132 0.000 2.665 87 D HA 0.253 4.893 4.640 -0.000 0.000 0.287 87 D C -0.280 176.096 176.300 0.127 0.000 1.266 87 D CA -0.231 53.862 54.000 0.156 0.000 0.830 87 D CB 1.800 42.718 40.800 0.196 0.000 1.356 87 D HN 0.605 nan 8.370 nan 0.000 0.437 88 N N 0.438 119.212 118.700 0.123 0.000 2.732 88 N HA -0.291 4.449 4.740 -0.000 0.000 0.250 88 N C 0.192 175.837 175.510 0.226 0.000 1.097 88 N CA 1.407 54.538 53.050 0.135 0.000 0.812 88 N CB -1.695 36.850 38.487 0.098 0.000 1.148 88 N HN 0.696 nan 8.380 nan 0.000 0.572 89 Y N -1.147 119.182 120.300 0.048 0.000 4.272 89 Y HA -0.343 4.207 4.550 -0.000 0.000 0.232 89 Y C 0.077 175.991 175.900 0.024 0.000 1.149 89 Y CA 1.292 59.415 58.100 0.038 0.000 1.961 89 Y CB -0.908 37.577 38.460 0.042 0.000 1.611 89 Y HN 0.389 nan 8.280 nan 0.000 0.682 90 E N -1.302 119.027 120.200 0.215 0.000 2.456 90 E HA 0.488 4.838 4.350 -0.000 0.000 0.278 90 E C -0.728 175.918 176.600 0.077 0.000 1.034 90 E CA -0.506 55.968 56.400 0.123 0.000 0.846 90 E CB 1.632 31.378 29.700 0.077 0.000 1.460 90 E HN 0.059 nan 8.360 nan 0.000 0.463 91 V N 0.298 120.237 119.914 0.043 0.000 2.415 91 V HA 0.182 4.302 4.120 -0.000 0.000 0.267 91 V C 0.545 176.637 176.094 -0.003 0.000 1.042 91 V CA -0.211 62.097 62.300 0.013 0.000 1.000 91 V CB 0.193 32.020 31.823 0.006 0.000 1.015 91 V HN 0.544 nan 8.190 nan 0.000 0.478 92 V N 1.895 121.792 119.914 -0.029 0.000 3.176 92 V HA 0.886 5.006 4.120 -0.000 0.000 0.332 92 V C 0.635 176.677 176.094 -0.087 0.000 1.414 92 V CA 0.458 62.732 62.300 -0.043 0.000 1.133 92 V CB -0.442 31.363 31.823 -0.030 0.000 1.088 92 V HN 1.471 nan 8.190 nan 0.000 0.473 93 G N -0.058 108.687 108.800 -0.092 0.000 2.387 93 G HA2 0.536 4.496 3.960 -0.000 0.000 0.294 93 G HA3 0.536 4.496 3.960 -0.000 0.000 0.294 93 G C -1.849 173.000 174.900 -0.085 0.000 1.509 93 G CA -0.606 44.429 45.100 -0.108 0.000 0.806 93 G HN 0.355 nan 8.290 nan 0.000 0.546 94 K N -0.680 119.679 120.400 -0.069 0.000 2.598 94 K HA 0.682 5.002 4.320 -0.000 0.000 0.271 94 K C -1.155 175.421 176.600 -0.040 0.000 0.947 94 K CA -0.252 56.007 56.287 -0.046 0.000 0.854 94 K CB 1.865 34.350 32.500 -0.025 0.000 1.401 94 K HN 1.596 nan 8.250 nan 0.000 0.415 95 S N 1.748 117.430 115.700 -0.030 0.000 2.565 95 S HA 0.527 4.997 4.470 -0.000 0.000 0.274 95 S C -1.751 172.840 174.600 -0.015 0.000 1.144 95 S CA -1.114 57.071 58.200 -0.026 0.000 0.849 95 S CB 1.769 64.947 63.200 -0.036 0.000 1.103 95 S HN 0.720 nan 8.310 nan 0.000 0.455 96 R N 0.738 121.230 120.500 -0.013 0.000 2.637 96 R HA 0.766 5.106 4.340 -0.000 0.000 0.291 96 R C -3.032 173.260 176.300 -0.013 0.000 0.963 96 R CA -1.751 54.344 56.100 -0.007 0.000 0.901 96 R CB 0.980 31.275 30.300 -0.008 0.000 1.160 96 R HN 0.532 nan 8.270 nan 0.000 0.457 97 P HA 0.087 nan 4.420 nan 0.000 0.268 97 P C -1.369 175.920 177.300 -0.018 0.000 1.204 97 P CA 0.017 63.107 63.100 -0.016 0.000 0.768 97 P CB 0.977 32.672 31.700 -0.008 0.000 0.842 98 S N 2.709 118.397 115.700 -0.021 0.000 2.561 98 S HA 0.377 4.847 4.470 -0.000 0.000 0.303 98 S C -0.405 174.181 174.600 -0.024 0.000 1.110 98 S CA -1.028 57.158 58.200 -0.022 0.000 1.034 98 S CB 0.704 63.892 63.200 -0.019 0.000 1.010 98 S HN 0.265 nan 8.310 nan 0.000 0.482 99 L N 3.992 125.196 121.223 -0.033 0.000 2.737 99 L HA 0.199 4.538 4.340 -0.000 0.000 0.279 99 L C -2.115 174.742 176.870 -0.022 0.000 1.200 99 L CA -0.313 54.504 54.840 -0.038 0.000 0.952 99 L CB -0.641 41.387 42.059 -0.051 0.000 1.240 99 L HN 0.557 nan 8.230 nan 0.000 0.486 100 P HA 0.120 nan 4.420 nan 0.000 0.282 100 P C -0.159 177.144 177.300 0.006 0.000 1.286 100 P CA -0.265 62.836 63.100 0.003 0.000 0.777 100 P CB 0.404 32.115 31.700 0.018 0.000 1.184 101 E N -1.435 118.774 120.200 0.014 0.000 2.473 101 E HA 0.138 4.488 4.350 -0.000 0.000 0.204 101 E C 0.548 177.166 176.600 0.031 0.000 0.994 101 E CA -0.170 56.239 56.400 0.016 0.000 0.945 101 E CB 0.668 30.374 29.700 0.009 0.000 0.990 101 E HN 0.141 nan 8.360 nan 0.000 0.493 102 R N 0.798 121.324 120.500 0.042 0.000 2.626 102 R HA 0.538 4.878 4.340 -0.000 0.000 0.274 102 R C -1.804 174.552 176.300 0.092 0.000 1.031 102 R CA -0.643 55.496 56.100 0.064 0.000 0.898 102 R CB 1.612 31.937 30.300 0.042 0.000 1.222 102 R HN 0.096 nan 8.270 nan 0.000 0.455 103 I N 3.613 124.269 120.570 0.143 0.000 2.512 103 I HA 0.323 4.493 4.170 -0.000 0.000 0.287 103 I C -1.031 175.224 176.117 0.230 0.000 1.069 103 I CA -0.789 60.617 61.300 0.176 0.000 1.056 103 I CB 2.125 40.221 38.000 0.159 0.000 1.229 103 I HN 0.499 nan 8.210 nan 0.000 0.429 104 D N 4.970 125.489 120.400 0.197 0.000 2.414 104 D HA 0.350 4.990 4.640 -0.000 0.000 0.241 104 D C 0.346 176.756 176.300 0.183 0.000 1.008 104 D CA -0.354 53.759 54.000 0.189 0.000 1.001 104 D CB 1.086 41.963 40.800 0.129 0.000 1.277 104 D HN 0.512 nan 8.370 nan 0.000 0.538 105 N N -0.915 117.882 118.700 0.161 0.000 2.672 105 N HA -0.184 4.556 4.740 -0.000 0.000 0.247 105 N C 0.742 176.304 175.510 0.086 0.000 1.137 105 N CA 0.756 53.878 53.050 0.120 0.000 0.825 105 N CB -0.999 37.546 38.487 0.097 0.000 1.165 105 N HN 0.191 nan 8.380 nan 0.000 0.578 106 V N -0.468 119.512 119.914 0.110 0.000 3.250 106 V HA 0.207 4.327 4.120 -0.000 0.000 0.240 106 V C 1.145 177.272 176.094 0.054 0.000 1.275 106 V CA 0.294 62.609 62.300 0.024 0.000 1.206 106 V CB 0.411 32.218 31.823 -0.026 0.000 0.976 106 V HN 0.098 nan 8.190 nan 0.000 0.467 107 L N 0.248 121.536 121.223 0.109 0.000 2.456 107 L HA 0.481 4.821 4.340 -0.000 0.000 0.257 107 L C -0.469 176.485 176.870 0.139 0.000 1.162 107 L CA -0.263 54.584 54.840 0.011 0.000 0.808 107 L CB 1.111 42.993 42.059 -0.295 0.000 1.136 107 L HN -0.088 nan 8.230 nan 0.000 0.466 108 V N 0.086 120.038 119.914 0.062 0.000 2.628 108 V HA 0.218 4.338 4.120 -0.000 0.000 0.306 108 V C -0.383 175.857 176.094 0.242 0.000 1.045 108 V CA -0.774 61.642 62.300 0.194 0.000 0.905 108 V CB 2.022 33.902 31.823 0.094 0.000 0.997 108 V HN 0.878 nan 8.190 nan 0.000 0.436 109 C N 6.808 126.392 119.300 0.473 0.000 2.576 109 C HA 0.339 4.799 4.460 -0.000 0.000 0.401 109 C C -0.681 174.415 174.990 0.176 0.000 1.314 109 C CA -1.093 58.179 59.018 0.423 0.000 1.855 109 C CB 0.587 28.529 27.740 0.338 0.000 2.537 109 C HN 0.821 nan 8.230 nan 0.000 0.578 110 P HA -0.080 nan 4.420 nan 0.000 0.220 110 P C -0.003 177.207 177.300 -0.150 0.000 1.148 110 P CA 0.955 63.828 63.100 -0.379 0.000 0.803 110 P CB -0.134 30.963 31.700 -1.005 0.000 0.782 111 N N -0.119 118.593 118.700 0.019 0.000 2.416 111 N HA -0.013 4.727 4.740 -0.000 0.000 0.265 111 N C 1.025 176.701 175.510 0.276 0.000 1.195 111 N CA 0.284 53.463 53.050 0.215 0.000 0.943 111 N CB 0.158 38.850 38.487 0.342 0.000 1.115 111 N HN -0.080 nan 8.380 nan 0.000 0.481 112 S N 2.734 118.550 115.700 0.194 0.000 2.447 112 S HA -0.135 4.335 4.470 -0.000 0.000 0.233 112 S C 1.290 176.020 174.600 0.217 0.000 1.006 112 S CA 0.750 59.065 58.200 0.191 0.000 0.957 112 S CB -0.184 63.058 63.200 0.071 0.000 0.773 112 S HN 0.630 nan 8.310 nan 0.000 0.507 113 N N 0.354 119.147 118.700 0.155 0.000 2.322 113 N HA 0.155 4.895 4.740 -0.000 0.000 0.194 113 N C -0.091 175.460 175.510 0.067 0.000 1.126 113 N CA -0.238 52.874 53.050 0.104 0.000 0.845 113 N CB -0.101 38.432 38.487 0.077 0.000 0.976 113 N HN 0.503 nan 8.380 nan 0.000 0.475 114 C N 0.177 119.501 119.300 0.040 0.000 2.653 114 C HA 0.157 4.617 4.460 -0.000 0.000 0.421 114 C C 2.223 177.110 174.990 -0.172 0.000 1.334 114 C CA -0.690 58.274 59.018 -0.090 0.000 1.885 114 C CB -0.959 26.661 27.740 -0.201 0.000 2.645 114 C HN 0.483 nan 8.230 nan 0.000 0.601 115 I N 4.460 124.944 120.570 -0.143 0.000 2.454 115 I HA -0.107 4.063 4.170 -0.000 0.000 0.254 115 I C 2.545 178.495 176.117 -0.279 0.000 1.156 115 I CA 2.269 63.468 61.300 -0.168 0.000 1.433 115 I CB -0.097 37.814 38.000 -0.147 0.000 1.082 115 I HN 0.901 nan 8.210 nan 0.000 0.432 116 S N -1.152 114.294 115.700 -0.424 0.000 2.465 116 S HA -0.262 4.208 4.470 -0.000 0.000 0.241 116 S C 1.903 176.374 174.600 -0.215 0.000 1.000 116 S CA 1.400 59.331 58.200 -0.448 0.000 0.964 116 S CB -1.129 61.837 63.200 -0.390 0.000 0.763 116 S HN 0.666 nan 8.310 nan 0.000 0.512 117 H N 1.283 120.311 119.070 -0.070 0.000 2.326 117 H HA 0.217 4.773 4.556 -0.000 0.000 0.301 117 H C 2.394 177.697 175.328 -0.042 0.000 1.081 117 H CA 1.116 57.143 56.048 -0.036 0.000 1.334 117 H CB -0.140 29.613 29.762 -0.015 0.000 1.385 117 H HN 0.604 nan 8.280 nan 0.000 0.504 118 A N 0.476 123.339 122.820 0.072 0.000 2.267 118 A HA 0.041 4.361 4.320 -0.000 0.000 0.213 118 A C 0.421 177.997 177.584 -0.014 0.000 1.192 118 A CA 0.015 52.067 52.037 0.025 0.000 0.851 118 A CB 0.394 19.404 19.000 0.018 0.000 0.881 118 A HN 0.169 nan 8.150 nan 0.000 0.494 119 E N 0.899 121.068 120.200 -0.050 0.000 2.283 119 E HA 0.280 4.630 4.350 -0.000 0.000 0.271 119 E C -2.431 174.126 176.600 -0.072 0.000 1.031 119 E CA -2.250 54.102 56.400 -0.080 0.000 0.868 119 E CB 0.493 30.106 29.700 -0.146 0.000 1.094 119 E HN 0.111 nan 8.360 nan 0.000 0.401 120 P HA 0.064 nan 4.420 nan 0.000 0.230 120 P C -0.406 176.872 177.300 -0.036 0.000 1.791 120 P CA 0.012 63.092 63.100 -0.034 0.000 1.020 120 P CB -0.225 31.463 31.700 -0.021 0.000 1.977 121 V N -2.052 117.829 119.914 -0.054 0.000 3.160 121 V HA 0.663 4.783 4.120 -0.000 0.000 0.310 121 V C -0.254 175.853 176.094 0.022 0.000 1.181 121 V CA -1.049 61.234 62.300 -0.028 0.000 1.047 121 V CB 1.875 33.622 31.823 -0.127 0.000 1.068 121 V HN 0.047 nan 8.190 nan 0.000 0.441 122 S N 2.001 117.757 115.700 0.093 0.000 2.508 122 S HA 0.581 5.051 4.470 -0.000 0.000 0.284 122 S C 0.312 175.024 174.600 0.187 0.000 1.192 122 S CA -0.086 58.183 58.200 0.116 0.000 1.070 122 S CB 1.187 64.449 63.200 0.104 0.000 1.004 122 S HN 1.424 nan 8.310 nan 0.000 0.493 123 S N 2.252 118.059 115.700 0.179 0.000 2.573 123 S HA 0.481 4.951 4.470 -0.000 0.000 0.277 123 S C 0.019 174.706 174.600 0.145 0.000 1.346 123 S CA -0.540 57.786 58.200 0.210 0.000 1.034 123 S CB 0.890 64.290 63.200 0.334 0.000 0.879 123 S HN 0.617 nan 8.310 nan 0.000 0.528 124 S N 1.290 116.922 115.700 -0.113 0.000 2.592 124 S HA 0.655 5.125 4.470 -0.000 0.000 0.275 124 S C -1.850 172.471 174.600 -0.465 0.000 1.169 124 S CA -0.807 57.315 58.200 -0.130 0.000 0.958 124 S CB 0.135 63.237 63.200 -0.163 0.000 1.095 124 S HN 0.593 nan 8.310 nan 0.000 0.471 125 F N 2.241 122.209 119.950 0.030 0.000 2.565 125 F HA 0.779 5.306 4.527 -0.000 0.000 0.313 125 F C 0.460 176.269 175.800 0.016 0.000 1.091 125 F CA -0.720 57.300 58.000 0.033 0.000 0.915 125 F CB 2.013 41.055 39.000 0.070 0.000 1.208 125 F HN 0.718 nan 8.300 nan 0.000 0.453 126 A N 2.019 124.937 122.820 0.163 0.000 2.331 126 A HA 0.740 5.060 4.320 -0.000 0.000 0.283 126 A C -0.791 176.857 177.584 0.108 0.000 1.142 126 A CA -0.521 51.570 52.037 0.089 0.000 0.812 126 A CB 0.528 19.549 19.000 0.035 0.000 1.074 126 A HN 0.561 nan 8.150 nan 0.000 0.497 127 V N 2.993 122.947 119.914 0.068 0.000 2.547 127 V HA 0.641 4.761 4.120 -0.000 0.000 0.299 127 V C 0.166 176.274 176.094 0.024 0.000 1.040 127 V CA -0.561 61.767 62.300 0.046 0.000 0.913 127 V CB 1.399 33.236 31.823 0.024 0.000 0.992 127 V HN 0.962 nan 8.190 nan 0.000 0.449 128 R N 2.218 122.729 120.500 0.017 0.000 2.548 128 R HA 0.495 4.835 4.340 -0.000 0.000 0.280 128 R C -1.311 174.988 176.300 -0.002 0.000 1.061 128 R CA -1.030 55.074 56.100 0.007 0.000 0.915 128 R CB 2.502 32.810 30.300 0.013 0.000 1.210 128 R HN 0.609 nan 8.270 nan 0.000 0.442 129 K N 1.971 122.364 120.400 -0.012 0.000 2.098 129 K HA 0.537 4.857 4.320 -0.000 0.000 0.261 129 K C -0.728 175.868 176.600 -0.006 0.000 0.987 129 K CA -0.390 55.885 56.287 -0.020 0.000 0.916 129 K CB 1.146 33.628 32.500 -0.029 0.000 1.039 129 K HN 0.511 nan 8.250 nan 0.000 0.455 130 R N 1.499 121.999 120.500 -0.002 0.000 2.752 130 R HA 0.533 4.873 4.340 -0.000 0.000 0.277 130 R C -1.655 174.653 176.300 0.013 0.000 1.024 130 R CA -0.114 55.990 56.100 0.007 0.000 0.866 130 R CB 0.629 30.937 30.300 0.014 0.000 1.278 130 R HN 0.733 nan 8.270 nan 0.000 0.473 131 A N 2.665 125.493 122.820 0.013 0.000 2.572 131 A HA 0.069 4.389 4.320 -0.000 0.000 0.256 131 A C -0.137 177.464 177.584 0.029 0.000 1.041 131 A CA 1.152 53.199 52.037 0.016 0.000 0.790 131 A CB -0.676 18.333 19.000 0.014 0.000 0.947 131 A HN 0.782 nan 8.150 nan 0.000 0.518 132 N N 0.513 119.232 118.700 0.031 0.000 2.678 132 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 132 N C -0.352 175.212 175.510 0.090 0.000 1.119 132 N CA 1.955 55.034 53.050 0.049 0.000 0.718 132 N CB -0.893 37.617 38.487 0.039 0.000 1.060 132 N HN 1.021 nan 8.380 nan 0.000 0.552 133 D N -1.213 119.243 120.400 0.093 0.000 2.734 133 D HA 0.350 4.990 4.640 -0.000 0.000 0.224 133 D C -1.409 174.956 176.300 0.110 0.000 1.222 133 D CA -0.625 53.476 54.000 0.168 0.000 0.761 133 D CB 0.860 41.736 40.800 0.126 0.000 1.569 133 D HN -0.072 nan 8.370 nan 0.000 0.477 134 I N 1.869 122.546 120.570 0.178 0.000 2.377 134 I HA 0.652 4.822 4.170 -0.000 0.000 0.293 134 I C 0.170 176.370 176.117 0.139 0.000 0.987 134 I CA -0.779 60.543 61.300 0.036 0.000 1.185 134 I CB 0.877 38.743 38.000 -0.223 0.000 1.341 134 I HN 0.600 nan 8.210 nan 0.000 0.455 135 A N 7.964 130.831 122.820 0.078 0.000 2.276 135 A HA 0.766 5.086 4.320 -0.000 0.000 0.316 135 A C -0.614 177.030 177.584 0.099 0.000 1.229 135 A CA -0.500 51.592 52.037 0.091 0.000 0.851 135 A CB 0.636 19.669 19.000 0.055 0.000 1.165 135 A HN 0.689 nan 8.150 nan 0.000 0.513 136 L N 2.480 123.792 121.223 0.148 0.000 2.305 136 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 136 L C 0.067 177.135 176.870 0.331 0.000 1.013 136 L CA -0.491 54.476 54.840 0.211 0.000 0.819 136 L CB 1.745 43.872 42.059 0.114 0.000 1.227 136 L HN 0.743 nan 8.230 nan 0.000 0.417 137 K N 2.393 122.962 120.400 0.283 0.000 2.185 137 K HA 0.349 4.669 4.320 -0.000 0.000 0.269 137 K C -0.709 175.987 176.600 0.160 0.000 0.987 137 K CA -0.482 55.919 56.287 0.190 0.000 0.865 137 K CB 1.512 34.042 32.500 0.050 0.000 1.090 137 K HN 0.625 nan 8.250 nan 0.000 0.450 138 C N 5.302 124.649 119.300 0.079 0.000 2.585 138 C HA 0.122 4.582 4.460 -0.000 0.000 0.406 138 C C 1.799 176.609 174.990 -0.299 0.000 1.312 138 C CA -0.212 58.621 59.018 -0.309 0.000 1.924 138 C CB -0.252 27.433 27.740 -0.093 0.000 2.578 138 C HN 1.103 nan 8.230 nan 0.000 0.580 139 K N 3.380 123.488 120.400 -0.486 0.000 2.097 139 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 139 K C 0.804 177.075 176.600 -0.548 0.000 1.049 139 K CA 2.072 58.048 56.287 -0.519 0.000 0.933 139 K CB -0.139 31.934 32.500 -0.712 0.000 0.717 139 K HN 0.878 nan 8.250 nan 0.000 0.442 140 Y N 0.504 120.699 120.300 -0.174 0.000 2.170 140 Y HA -0.134 4.416 4.550 -0.000 0.000 0.280 140 Y C 2.801 178.651 175.900 -0.084 0.000 1.097 140 Y CA 1.096 59.123 58.100 -0.121 0.000 1.087 140 Y CB -0.941 37.437 38.460 -0.137 0.000 1.016 140 Y HN 0.342 nan 8.280 nan 0.000 0.485 141 C N 0.036 119.391 119.300 0.092 0.000 2.500 141 C HA 0.113 4.573 4.460 -0.000 0.000 0.273 141 C C 0.934 175.934 174.990 0.015 0.000 1.428 141 C CA 0.117 59.169 59.018 0.058 0.000 1.766 141 C CB -1.555 26.236 27.740 0.086 0.000 1.817 141 C HN 0.689 nan 8.230 nan 0.000 0.543 142 E N -0.613 119.574 120.200 -0.021 0.000 2.883 142 E HA -0.216 4.134 4.350 -0.000 0.000 0.271 142 E C -0.350 176.215 176.600 -0.058 0.000 1.049 142 E CA 0.730 57.102 56.400 -0.047 0.000 0.817 142 E CB -0.868 28.804 29.700 -0.046 0.000 1.407 142 E HN 0.629 nan 8.360 nan 0.000 0.434 143 K N 0.979 121.347 120.400 -0.053 0.000 2.098 143 K HA 0.386 4.706 4.320 -0.000 0.000 0.261 143 K C -0.206 176.172 176.600 -0.370 0.000 0.987 143 K CA -0.254 55.909 56.287 -0.206 0.000 0.916 143 K CB 1.165 33.573 32.500 -0.154 0.000 1.039 143 K HN 0.149 nan 8.250 nan 0.000 0.455 144 E N 1.725 121.574 120.200 -0.584 0.000 2.212 144 E HA 0.507 4.857 4.350 -0.000 0.000 0.268 144 E C -1.177 174.977 176.600 -0.743 0.000 0.902 144 E CA -0.557 55.572 56.400 -0.451 0.000 0.779 144 E CB 0.698 30.285 29.700 -0.188 0.000 1.172 144 E HN 0.308 nan 8.360 nan 0.000 0.409 145 F N 0.574 120.575 119.950 0.085 0.000 2.650 145 F HA 0.351 4.878 4.527 -0.000 0.000 0.320 145 F C 0.174 175.997 175.800 0.039 0.000 1.091 145 F CA -0.974 57.057 58.000 0.053 0.000 0.962 145 F CB 1.778 40.808 39.000 0.050 0.000 1.363 145 F HN 0.267 nan 8.300 nan 0.000 0.482 146 S N 0.289 116.130 115.700 0.235 0.000 2.562 146 S HA 0.143 4.613 4.470 -0.000 0.000 0.275 146 S C 1.179 175.818 174.600 0.065 0.000 1.281 146 S CA -0.522 57.753 58.200 0.125 0.000 1.045 146 S CB 0.311 63.538 63.200 0.045 0.000 0.962 146 S HN 0.802 nan 8.310 nan 0.000 0.503 147 H N 4.194 123.267 119.070 0.005 0.000 2.489 147 H HA -0.007 4.549 4.556 -0.000 0.000 0.293 147 H C 0.894 176.194 175.328 -0.047 0.000 1.066 147 H CA 1.324 57.343 56.048 -0.049 0.000 1.305 147 H CB -0.422 29.296 29.762 -0.074 0.000 1.386 147 H HN 0.564 nan 8.280 nan 0.000 0.551 148 N N 0.761 119.059 118.700 -0.671 0.000 2.494 148 N HA -0.032 4.707 4.740 -0.000 0.000 0.182 148 N C 1.753 177.142 175.510 -0.202 0.000 1.076 148 N CA 0.695 53.473 53.050 -0.454 0.000 0.908 148 N CB 0.455 38.692 38.487 -0.416 0.000 0.967 148 N HN 0.283 nan 8.380 nan 0.000 0.449 149 V N -0.061 119.767 119.914 -0.145 0.000 2.672 149 V HA -0.007 4.113 4.120 -0.000 0.000 0.242 149 V C 2.241 178.243 176.094 -0.153 0.000 1.059 149 V CA 0.591 62.827 62.300 -0.107 0.000 1.081 149 V CB 0.011 31.810 31.823 -0.040 0.000 0.752 149 V HN -0.039 nan 8.190 nan 0.000 0.472 150 V N 0.186 120.006 119.914 -0.157 0.000 2.667 150 V HA -0.073 4.047 4.120 -0.000 0.000 0.252 150 V C 1.821 177.831 176.094 -0.141 0.000 1.065 150 V CA 1.390 63.569 62.300 -0.202 0.000 1.083 150 V CB -0.419 31.253 31.823 -0.251 0.000 0.692 150 V HN 0.443 nan 8.190 nan 0.000 0.468 151 L N 0.190 121.356 121.223 -0.096 0.000 2.653 151 L HA 0.376 4.716 4.340 -0.000 0.000 0.232 151 L C 1.052 177.901 176.870 -0.036 0.000 1.169 151 L CA 0.184 55.002 54.840 -0.036 0.000 0.951 151 L CB -0.075 41.992 42.059 0.014 0.000 1.181 151 L HN 0.264 nan 8.230 nan 0.000 0.460 152 A N 0.565 123.345 122.820 -0.066 0.000 3.201 152 A HA 0.341 4.661 4.320 -0.000 0.000 0.312 152 A C 0.039 177.586 177.584 -0.063 0.000 1.011 152 A CA -0.688 51.315 52.037 -0.056 0.000 0.987 152 A CB -0.503 18.460 19.000 -0.063 0.000 1.060 152 A HN 0.424 nan 8.150 nan 0.000 0.505 153 N N 0.000 118.666 118.700 -0.056 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.014 53.050 -0.061 0.000 0.885 153 N CB 0.000 38.453 38.487 -0.056 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667