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 3im5_1_A DATA FIRST_RESID 12 DATA SEQUENCE QFLRTDDEVV LQCTATIHKE QQKLcLAAEG FGNRLCFLES TSXXXXVPPD DATA SEQUENCE LSIcTFVLEQ SLSVRALQEM LANTVXXXXX XXXXXXXXXX XXXXXXXXHR DATA SEQUENCE TLLYGHAILL RHSYSGMYLC CLSTSXXXXX XLAFDVGLQE DTTGEACWWT DATA SEQUENCE IHPASKQRSE GEKVRVGDDL ILVSVSSERY LHLSYGNSSW HVDAAFQQTL DATA SEQUENCE WSVAPI 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.710 176.000 -0.483 0.000 1.003 12 Q CA 0.000 55.574 55.803 -0.381 0.000 1.022 12 Q CB 0.000 28.629 28.738 -0.182 0.000 1.108 13 F N 0.694 120.637 119.950 -0.013 0.000 2.523 13 F HA 0.792 5.319 4.527 0.000 0.000 0.329 13 F C 0.687 176.469 175.800 -0.030 0.000 1.061 13 F CA -1.733 56.251 58.000 -0.026 0.000 0.967 13 F CB 1.876 40.858 39.000 -0.031 0.000 1.218 13 F HN 0.590 nan 8.300 nan 0.000 0.480 14 L N 3.901 125.220 121.223 0.161 0.000 2.360 14 L HA 0.350 4.690 4.340 0.000 0.000 0.276 14 L C 0.003 176.910 176.870 0.062 0.000 1.121 14 L CA -0.282 54.599 54.840 0.070 0.000 0.845 14 L CB 0.242 42.312 42.059 0.019 0.000 1.143 14 L HN 0.491 nan 8.230 nan 0.000 0.452 15 R N 1.378 121.910 120.500 0.053 0.000 2.711 15 R HA 0.408 4.748 4.340 0.000 0.000 0.284 15 R C -0.310 176.012 176.300 0.037 0.000 0.968 15 R CA -0.762 55.365 56.100 0.045 0.000 0.924 15 R CB 1.675 32.007 30.300 0.053 0.000 1.162 15 R HN 0.624 nan 8.270 nan 0.000 0.465 16 T N -0.960 113.618 114.554 0.040 0.000 2.932 16 T HA 0.055 4.406 4.350 0.000 0.000 0.312 16 T C 0.367 175.091 174.700 0.040 0.000 1.071 16 T CA -0.151 61.977 62.100 0.047 0.000 1.128 16 T CB 0.495 69.400 68.868 0.060 0.000 0.984 16 T HN 0.654 nan 8.240 nan 0.000 0.549 17 D N -0.867 119.556 120.400 0.038 0.000 2.792 17 D HA -0.131 4.510 4.640 0.000 0.000 0.192 17 D C -0.477 175.835 176.300 0.019 0.000 1.007 17 D CA 1.199 55.215 54.000 0.028 0.000 1.020 17 D CB -1.096 39.719 40.800 0.026 0.000 1.089 17 D HN 0.726 nan 8.370 nan 0.000 0.438 18 D N 1.489 121.903 120.400 0.023 0.000 2.458 18 D HA 0.127 4.767 4.640 0.000 0.000 0.243 18 D C 0.425 176.735 176.300 0.015 0.000 1.146 18 D CA 0.651 54.662 54.000 0.018 0.000 0.877 18 D CB 0.482 41.296 40.800 0.023 0.000 1.176 18 D HN 0.159 nan 8.370 nan 0.000 0.461 19 E N 1.209 121.412 120.200 0.006 0.000 2.200 19 E HA 0.414 4.764 4.350 0.000 0.000 0.283 19 E C -0.702 175.907 176.600 0.014 0.000 1.015 19 E CA -0.699 55.702 56.400 0.001 0.000 0.819 19 E CB 0.864 30.552 29.700 -0.020 0.000 1.081 19 E HN 0.285 nan 8.360 nan 0.000 0.397 20 V N 1.244 121.181 119.914 0.038 0.000 3.130 20 V HA 0.743 4.864 4.120 0.000 0.000 0.310 20 V C -0.566 175.577 176.094 0.082 0.000 1.158 20 V CA -0.957 61.370 62.300 0.046 0.000 1.029 20 V CB 1.525 33.368 31.823 0.034 0.000 1.057 20 V HN 0.424 nan 8.190 nan 0.000 0.436 21 V N 0.918 120.871 119.914 0.064 0.000 2.715 21 V HA 0.833 4.953 4.120 0.000 0.000 0.310 21 V C -0.912 175.217 176.094 0.059 0.000 1.054 21 V CA -0.781 61.572 62.300 0.089 0.000 0.928 21 V CB 1.541 33.404 31.823 0.067 0.000 1.007 21 V HN 0.870 nan 8.190 nan 0.000 0.437 22 L N 4.693 125.943 121.223 0.045 0.000 2.280 22 L HA 0.611 4.951 4.340 0.000 0.000 0.287 22 L C 0.220 177.228 176.870 0.229 0.000 1.023 22 L CA 0.310 55.184 54.840 0.057 0.000 0.819 22 L CB 1.290 43.211 42.059 -0.231 0.000 1.212 22 L HN 0.779 nan 8.230 nan 0.000 0.420 23 Q N 2.459 122.422 119.800 0.272 0.000 2.365 23 Q HA 0.720 5.060 4.340 0.000 0.000 0.269 23 Q C -1.045 174.959 176.000 0.006 0.000 1.061 23 Q CA -0.779 55.123 55.803 0.164 0.000 0.816 23 Q CB 2.878 31.640 28.738 0.041 0.000 1.325 23 Q HN 0.828 nan 8.270 nan 0.000 0.446 24 C N -0.852 118.295 119.300 -0.255 0.000 2.779 24 C HA 0.827 5.287 4.460 0.000 0.000 0.314 24 C C 0.017 174.758 174.990 -0.415 0.000 1.231 24 C CA -0.688 57.989 59.018 -0.569 0.000 1.652 24 C CB 1.472 28.529 27.740 -1.138 0.000 2.198 24 C HN 0.732 nan 8.230 nan 0.000 0.483 25 T N 1.995 116.299 114.554 -0.416 0.000 2.795 25 T HA 0.688 5.038 4.350 0.000 0.000 0.282 25 T C -0.015 174.391 174.700 -0.490 0.000 0.980 25 T CA 0.074 61.958 62.100 -0.361 0.000 1.012 25 T CB 1.189 69.902 68.868 -0.258 0.000 0.936 25 T HN 1.258 nan 8.240 nan 0.000 0.457 26 A N 3.122 125.585 122.820 -0.596 0.000 2.311 26 A HA 0.691 5.011 4.320 0.000 0.000 0.306 26 A C 0.044 177.294 177.584 -0.556 0.000 1.189 26 A CA -0.732 50.710 52.037 -0.991 0.000 0.791 26 A CB 0.688 18.554 19.000 -1.889 0.000 1.172 26 A HN 0.706 nan 8.150 nan 0.000 0.481 27 T N 2.559 116.935 114.554 -0.297 0.000 2.824 27 T HA 0.706 5.056 4.350 0.000 0.000 0.282 27 T C -0.667 174.094 174.700 0.101 0.000 0.993 27 T CA -0.164 61.904 62.100 -0.053 0.000 0.967 27 T CB 0.877 69.698 68.868 -0.079 0.000 0.960 27 T HN 0.665 nan 8.240 nan 0.000 0.441 28 I N 1.912 122.529 120.570 0.078 0.000 2.753 28 I HA 0.265 4.435 4.170 0.000 0.000 0.291 28 I C -0.892 175.178 176.117 -0.078 0.000 1.425 28 I CA -0.649 60.583 61.300 -0.113 0.000 1.039 28 I CB 1.252 39.086 38.000 -0.277 0.000 1.349 28 I HN 0.933 nan 8.210 nan 0.000 0.430 29 H N 5.015 124.064 119.070 -0.034 0.000 2.692 29 H HA -0.184 4.372 4.556 0.000 0.000 0.316 29 H C 0.880 176.207 175.328 -0.002 0.000 1.176 29 H CA 1.145 57.181 56.048 -0.019 0.000 1.142 29 H CB -1.467 28.286 29.762 -0.016 0.000 1.475 29 H HN 0.874 nan 8.280 nan 0.000 0.423 30 K N -3.302 117.132 120.400 0.058 0.000 3.160 30 K HA -0.110 4.210 4.320 0.000 0.000 0.280 30 K C 0.101 176.727 176.600 0.044 0.000 1.154 30 K CA 2.370 58.681 56.287 0.039 0.000 0.822 30 K CB -2.629 29.894 32.500 0.038 0.000 1.239 30 K HN 1.549 nan 8.250 nan 0.000 0.489 31 E N 0.051 120.287 120.200 0.059 0.000 2.224 31 E HA 0.704 5.054 4.350 0.000 0.000 0.265 31 E C -0.462 176.163 176.600 0.041 0.000 0.878 31 E CA -0.056 56.379 56.400 0.059 0.000 0.759 31 E CB 1.423 31.180 29.700 0.095 0.000 1.164 31 E HN 0.941 nan 8.360 nan 0.000 0.414 32 Q N 1.146 120.949 119.800 0.004 0.000 2.365 32 Q HA 0.581 4.922 4.340 0.000 0.000 0.269 32 Q C -0.699 175.267 176.000 -0.056 0.000 1.061 32 Q CA -0.583 55.194 55.803 -0.043 0.000 0.816 32 Q CB 1.439 30.142 28.738 -0.059 0.000 1.325 32 Q HN 0.758 nan 8.270 nan 0.000 0.446 33 Q N 1.675 121.405 119.800 -0.116 0.000 2.462 33 Q HA 0.550 4.890 4.340 0.000 0.000 0.285 33 Q C -1.520 174.368 176.000 -0.186 0.000 1.035 33 Q CA -1.180 54.553 55.803 -0.116 0.000 0.799 33 Q CB 2.074 30.765 28.738 -0.077 0.000 1.452 33 Q HN 0.362 nan 8.270 nan 0.000 0.404 34 K N 1.350 121.666 120.400 -0.140 0.000 2.138 34 K HA 0.605 4.925 4.320 0.000 0.000 0.263 34 K C -1.043 175.480 176.600 -0.128 0.000 0.965 34 K CA -0.577 55.618 56.287 -0.153 0.000 0.868 34 K CB 1.313 33.751 32.500 -0.103 0.000 1.083 34 K HN 0.473 nan 8.250 nan 0.000 0.443 35 L N 1.909 123.045 121.223 -0.145 0.000 2.341 35 L HA 0.523 4.863 4.340 0.000 0.000 0.267 35 L C -0.374 176.493 176.870 -0.005 0.000 1.009 35 L CA -1.033 53.762 54.840 -0.076 0.000 0.819 35 L CB 1.759 43.755 42.059 -0.106 0.000 1.323 35 L HN 0.772 nan 8.230 nan 0.000 0.425 36 c N 0.792 119.409 118.600 0.029 0.000 2.435 36 c HA 0.731 5.301 4.570 0.000 0.000 0.333 36 c C -0.061 174.063 174.090 0.057 0.000 1.202 36 c CA -1.238 55.132 56.329 0.069 0.000 1.830 36 c CB 0.977 43.515 42.510 0.046 0.000 2.326 36 c HN 0.740 nan 8.230 nan 0.000 0.507 37 L N 3.154 124.425 121.223 0.080 0.000 2.410 37 L HA 0.552 4.892 4.340 0.000 0.000 0.273 37 L C 0.394 177.261 176.870 -0.005 0.000 1.144 37 L CA 0.772 55.600 54.840 -0.020 0.000 0.863 37 L CB 0.217 42.145 42.059 -0.219 0.000 1.140 37 L HN 1.107 nan 8.230 nan 0.000 0.463 38 A N 4.358 127.023 122.820 -0.259 0.000 2.423 38 A HA 1.011 5.331 4.320 0.000 0.000 0.304 38 A C -1.041 176.219 177.584 -0.540 0.000 1.104 38 A CA -0.015 51.741 52.037 -0.468 0.000 0.757 38 A CB 1.644 20.086 19.000 -0.930 0.000 1.313 38 A HN 1.182 nan 8.150 nan 0.000 0.423 39 A N -0.432 122.173 122.820 -0.358 0.000 2.612 39 A HA 0.887 5.208 4.320 0.000 0.000 0.293 39 A C -0.617 176.874 177.584 -0.155 0.000 1.075 39 A CA 0.326 52.203 52.037 -0.268 0.000 0.680 39 A CB 0.929 19.630 19.000 -0.498 0.000 1.279 39 A HN 2.052 nan 8.150 nan 0.000 0.411 40 E N -0.425 119.785 120.200 0.016 0.000 2.266 40 E HA 0.580 4.930 4.350 0.000 0.000 0.268 40 E C 0.572 177.167 176.600 -0.008 0.000 0.879 40 E CA -0.528 55.904 56.400 0.053 0.000 0.762 40 E CB 1.734 31.514 29.700 0.133 0.000 1.199 40 E HN 2.043 nan 8.360 nan 0.000 0.422 41 G N -0.914 107.903 108.800 0.028 0.000 3.124 41 G HA2 0.443 4.403 3.960 0.000 0.000 0.212 41 G HA3 0.443 4.403 3.960 0.000 0.000 0.212 41 G C 0.469 175.383 174.900 0.023 0.000 1.181 41 G CA 0.905 46.018 45.100 0.022 0.000 0.803 41 G HN 1.151 nan 8.290 nan 0.000 0.529 42 F N -0.860 119.106 119.950 0.026 0.000 2.556 42 F HA 0.790 5.317 4.527 0.000 0.000 0.327 42 F C 1.141 176.951 175.800 0.016 0.000 1.059 42 F CA -0.893 57.118 58.000 0.019 0.000 0.953 42 F CB 0.673 39.683 39.000 0.017 0.000 1.227 42 F HN 0.932 nan 8.300 nan 0.000 0.478 43 G N 1.405 110.211 108.800 0.010 0.000 2.525 43 G HA2 -0.161 3.800 3.960 0.000 0.000 0.248 43 G HA3 -0.161 3.800 3.960 0.000 0.000 0.248 43 G C 0.358 175.266 174.900 0.013 0.000 1.238 43 G CA 0.682 45.786 45.100 0.006 0.000 0.926 43 G HN 2.333 nan 8.290 nan 0.000 0.574 44 N N 0.950 119.659 118.700 0.015 0.000 2.521 44 N HA 0.392 5.133 4.740 0.000 0.000 0.188 44 N C 1.607 177.139 175.510 0.036 0.000 1.146 44 N CA 2.053 55.117 53.050 0.023 0.000 0.893 44 N CB -0.408 38.093 38.487 0.023 0.000 0.975 44 N HN 2.204 nan 8.380 nan 0.000 0.451 45 R N -0.587 119.936 120.500 0.037 0.000 3.863 45 R HA -0.178 4.163 4.340 0.000 0.000 0.313 45 R C -0.035 176.302 176.300 0.062 0.000 1.202 45 R CA 1.521 57.644 56.100 0.038 0.000 0.852 45 R CB -2.905 27.411 30.300 0.026 0.000 1.292 45 R HN 0.489 nan 8.270 nan 0.000 0.519 46 L N -0.209 121.070 121.223 0.092 0.000 2.417 46 L HA 0.389 4.729 4.340 0.000 0.000 0.268 46 L C 1.310 178.308 176.870 0.214 0.000 1.158 46 L CA -0.660 54.257 54.840 0.129 0.000 0.819 46 L CB 1.535 43.667 42.059 0.122 0.000 1.112 46 L HN 0.447 nan 8.230 nan 0.000 0.458 47 C N 2.762 122.170 119.300 0.181 0.000 2.604 47 C HA 0.542 5.002 4.460 0.000 0.000 0.396 47 C C 0.166 175.342 174.990 0.311 0.000 1.282 47 C CA -0.481 58.635 59.018 0.162 0.000 2.292 47 C CB -0.286 27.482 27.740 0.047 0.000 2.633 47 C HN 0.678 nan 8.230 nan 0.000 0.620 48 F N -0.206 119.797 119.950 0.089 0.000 2.985 48 F HA 0.844 5.371 4.527 -0.001 0.000 0.322 48 F C -1.749 174.121 175.800 0.116 0.000 1.187 48 F CA -1.445 56.625 58.000 0.116 0.000 0.910 48 F CB 0.731 39.791 39.000 0.101 0.000 1.411 48 F HN 0.235 nan 8.300 nan 0.000 0.492 49 L N 1.181 122.506 121.223 0.169 0.000 2.386 49 L HA 0.513 4.853 4.340 0.000 0.000 0.271 49 L C -0.841 176.104 176.870 0.125 0.000 0.993 49 L CA -0.665 54.207 54.840 0.054 0.000 0.819 49 L CB 2.141 44.279 42.059 0.133 0.000 1.294 49 L HN 0.644 nan 8.230 nan 0.000 0.414 50 E N 1.074 121.294 120.200 0.034 0.000 2.216 50 E HA 0.350 4.700 4.350 0.000 0.000 0.279 50 E C -0.811 175.823 176.600 0.056 0.000 0.997 50 E CA -0.486 55.964 56.400 0.084 0.000 0.817 50 E CB 1.809 31.536 29.700 0.045 0.000 1.096 50 E HN 0.496 nan 8.360 nan 0.000 0.393 51 S N 1.555 117.295 115.700 0.067 0.000 2.564 51 S HA 0.138 4.609 4.470 0.000 0.000 0.278 51 S C 0.147 174.760 174.600 0.023 0.000 1.333 51 S CA -0.453 57.767 58.200 0.035 0.000 1.048 51 S CB 0.747 63.976 63.200 0.049 0.000 0.900 51 S HN 0.570 nan 8.310 nan 0.000 0.505 52 T N -0.352 114.203 114.554 0.002 0.000 2.925 52 T HA 0.601 4.952 4.350 0.000 0.000 0.285 52 T C 0.501 175.201 174.700 -0.000 0.000 1.021 52 T CA -0.896 61.205 62.100 0.001 0.000 1.042 52 T CB 1.074 69.937 68.868 -0.008 0.000 1.037 52 T HN 0.604 nan 8.240 nan 0.000 0.481 59 P HA 0.378 nan 4.420 nan 0.000 0.271 59 P C -1.772 175.538 177.300 0.017 0.000 1.216 59 P CA -1.113 61.996 63.100 0.015 0.000 0.771 59 P CB 0.840 32.548 31.700 0.014 0.000 0.864 60 P HA -0.140 nan 4.420 nan 0.000 0.216 60 P C 0.116 177.431 177.300 0.026 0.000 1.150 60 P CA 1.721 64.837 63.100 0.027 0.000 0.837 60 P CB 0.266 31.988 31.700 0.037 0.000 0.786 61 D N -0.496 119.923 120.400 0.033 0.000 2.446 61 D HA 0.097 4.737 4.640 0.000 0.000 0.251 61 D C 0.720 177.030 176.300 0.015 0.000 1.137 61 D CA -0.555 53.463 54.000 0.030 0.000 0.890 61 D CB 1.009 41.841 40.800 0.054 0.000 1.071 61 D HN -0.247 nan 8.370 nan 0.000 0.528 62 L N 3.850 125.072 121.223 -0.001 0.000 2.109 62 L HA -0.102 4.239 4.340 0.000 0.000 0.207 62 L C 2.307 179.152 176.870 -0.041 0.000 1.086 62 L CA 2.067 56.898 54.840 -0.016 0.000 0.760 62 L CB -0.624 41.423 42.059 -0.019 0.000 0.910 62 L HN 0.457 nan 8.230 nan 0.000 0.437 63 S N 0.460 116.131 115.700 -0.048 0.000 2.374 63 S HA -0.271 4.199 4.470 0.000 0.000 0.227 63 S C 2.097 176.625 174.600 -0.119 0.000 1.037 63 S CA 1.685 59.829 58.200 -0.093 0.000 1.024 63 S CB -1.346 61.810 63.200 -0.074 0.000 0.861 63 S HN 0.652 nan 8.310 nan 0.000 0.456 64 I N -1.204 119.347 120.570 -0.032 0.000 2.830 64 I HA 0.070 4.240 4.170 0.000 0.000 0.263 64 I C 1.832 177.955 176.117 0.009 0.000 1.230 64 I CA 0.779 62.104 61.300 0.042 0.000 1.480 64 I CB -0.833 37.222 38.000 0.092 0.000 1.095 64 I HN 0.315 nan 8.210 nan 0.000 0.455 65 c N 1.207 119.780 118.600 -0.045 0.000 2.697 65 c HA 0.189 4.759 4.570 0.000 0.000 0.267 65 c C 1.233 175.324 174.090 0.001 0.000 1.278 65 c CA 0.123 56.457 56.329 0.009 0.000 1.708 65 c CB -1.209 41.315 42.510 0.023 0.000 1.860 65 c HN 0.437 nan 8.230 nan 0.000 0.589 66 T N 1.628 116.051 114.554 -0.219 0.000 2.780 66 T HA 0.447 4.797 4.350 0.000 0.000 0.294 66 T C -0.714 173.700 174.700 -0.476 0.000 0.949 66 T CA 0.636 62.594 62.100 -0.236 0.000 1.074 66 T CB 0.240 68.966 68.868 -0.236 0.000 0.910 66 T HN 0.151 nan 8.240 nan 0.000 0.501 67 F N 1.587 121.466 119.950 -0.119 0.000 2.565 67 F HA 0.536 5.063 4.527 0.001 0.000 0.313 67 F C -0.241 175.499 175.800 -0.101 0.000 1.091 67 F CA -1.141 56.790 58.000 -0.115 0.000 0.915 67 F CB 1.743 40.683 39.000 -0.100 0.000 1.208 67 F HN 0.191 nan 8.300 nan 0.000 0.453 68 V N 3.643 123.602 119.914 0.076 0.000 2.427 68 V HA 0.332 4.452 4.120 0.000 0.000 0.286 68 V C -0.082 176.049 176.094 0.062 0.000 1.034 68 V CA -0.922 61.400 62.300 0.036 0.000 0.893 68 V CB 1.468 33.282 31.823 -0.015 0.000 0.982 68 V HN 0.513 nan 8.190 nan 0.000 0.452 69 L N 4.305 125.557 121.223 0.048 0.000 2.462 69 L HA 0.260 4.600 4.340 0.000 0.000 0.283 69 L C 1.482 178.387 176.870 0.057 0.000 1.166 69 L CA 0.054 54.922 54.840 0.046 0.000 0.964 69 L CB -0.137 41.943 42.059 0.035 0.000 1.294 69 L HN 0.684 nan 8.230 nan 0.000 0.449 70 E N 1.517 121.760 120.200 0.072 0.000 2.046 70 E HA -0.036 4.315 4.350 0.000 0.000 0.190 70 E C 0.285 176.941 176.600 0.093 0.000 0.982 70 E CA 1.053 57.506 56.400 0.088 0.000 0.800 70 E CB 0.315 30.101 29.700 0.144 0.000 0.756 70 E HN 0.583 nan 8.360 nan 0.000 0.449 71 Q N -0.430 119.428 119.800 0.097 0.000 2.389 71 Q HA 0.410 4.750 4.340 0.000 0.000 0.277 71 Q C -1.015 175.122 176.000 0.229 0.000 1.082 71 Q CA -0.413 55.496 55.803 0.177 0.000 0.810 71 Q CB 2.493 31.397 28.738 0.277 0.000 1.374 71 Q HN -0.051 nan 8.270 nan 0.000 0.422 72 S N 2.471 118.318 115.700 0.247 0.000 2.775 72 S HA 0.667 5.138 4.470 0.000 0.000 0.277 72 S C -1.339 173.400 174.600 0.232 0.000 1.156 72 S CA -0.421 57.936 58.200 0.263 0.000 1.081 72 S CB 0.158 63.477 63.200 0.198 0.000 1.054 72 S HN 0.491 nan 8.310 nan 0.000 0.482 73 L N 3.296 124.601 121.223 0.136 0.000 2.354 73 L HA 0.634 4.974 4.340 0.000 0.000 0.264 73 L C 0.471 177.057 176.870 -0.473 0.000 1.008 73 L CA -1.055 53.701 54.840 -0.140 0.000 0.819 73 L CB 2.373 44.319 42.059 -0.188 0.000 1.339 73 L HN 0.757 nan 8.230 nan 0.000 0.420 74 S N 0.195 115.439 115.700 -0.761 0.000 2.572 74 S HA 0.133 4.603 4.470 0.000 0.000 0.279 74 S C 1.129 175.518 174.600 -0.352 0.000 1.341 74 S CA -0.766 57.008 58.200 -0.710 0.000 1.043 74 S CB 1.384 64.289 63.200 -0.492 0.000 0.887 74 S HN 0.367 nan 8.310 nan 0.000 0.516 75 V N 3.338 123.114 119.914 -0.230 0.000 2.278 75 V HA -0.262 3.858 4.120 0.000 0.000 0.251 75 V C 2.934 178.920 176.094 -0.181 0.000 1.062 75 V CA 2.559 64.754 62.300 -0.175 0.000 1.038 75 V CB -1.178 30.593 31.823 -0.087 0.000 0.646 75 V HN 1.034 nan 8.190 nan 0.000 0.447 76 R N 0.529 120.941 120.500 -0.147 0.000 2.080 76 R HA -0.212 4.129 4.340 0.000 0.000 0.236 76 R C 2.246 178.456 176.300 -0.150 0.000 1.137 76 R CA 2.137 58.162 56.100 -0.124 0.000 0.943 76 R CB -0.571 29.676 30.300 -0.089 0.000 0.846 76 R HN 0.453 nan 8.270 nan 0.000 0.431 77 A N 1.424 124.136 122.820 -0.180 0.000 1.933 77 A HA -0.146 4.174 4.320 0.000 0.000 0.218 77 A C 2.148 179.594 177.584 -0.230 0.000 1.175 77 A CA 1.372 53.301 52.037 -0.180 0.000 0.628 77 A CB -0.579 18.314 19.000 -0.178 0.000 0.814 77 A HN 0.459 nan 8.150 nan 0.000 0.444 78 L N -0.330 120.701 121.223 -0.320 0.000 2.056 78 L HA -0.160 4.180 4.340 0.000 0.000 0.207 78 L C 2.332 178.996 176.870 -0.344 0.000 1.078 78 L CA 2.257 56.825 54.840 -0.454 0.000 0.749 78 L CB -0.611 41.019 42.059 -0.714 0.000 0.901 78 L HN 0.483 nan 8.230 nan 0.000 0.433 79 Q N -0.550 119.097 119.800 -0.256 0.000 2.123 79 Q HA -0.226 4.114 4.340 0.000 0.000 0.199 79 Q C 2.095 178.009 176.000 -0.144 0.000 0.966 79 Q CA 1.520 57.211 55.803 -0.186 0.000 0.845 79 Q CB -0.178 28.474 28.738 -0.144 0.000 0.907 79 Q HN 0.717 nan 8.270 nan 0.000 0.439 80 E N 1.016 121.135 120.200 -0.134 0.000 2.058 80 E HA -0.228 4.123 4.350 0.000 0.000 0.194 80 E C 2.001 178.538 176.600 -0.104 0.000 0.997 80 E CA 1.144 57.481 56.400 -0.104 0.000 0.801 80 E CB -0.026 29.618 29.700 -0.093 0.000 0.746 80 E HN 0.303 nan 8.360 nan 0.000 0.450 81 M N 0.250 119.772 119.600 -0.131 0.000 2.080 81 M HA -0.191 4.289 4.480 0.000 0.000 0.260 81 M C 2.399 178.635 176.300 -0.106 0.000 1.068 81 M CA 1.416 56.646 55.300 -0.117 0.000 1.109 81 M CB -0.182 32.332 32.600 -0.143 0.000 1.342 81 M HN 0.211 nan 8.290 nan 0.000 0.405 82 L N -0.597 120.546 121.223 -0.133 0.000 2.093 82 L HA -0.126 4.214 4.340 0.000 0.000 0.208 82 L C 2.804 179.627 176.870 -0.078 0.000 1.085 82 L CA 0.994 55.771 54.840 -0.106 0.000 0.755 82 L CB -0.858 41.123 42.059 -0.130 0.000 0.904 82 L HN 0.287 nan 8.230 nan 0.000 0.435 83 A N 0.378 123.149 122.820 -0.081 0.000 1.908 83 A HA -0.229 4.091 4.320 0.000 0.000 0.218 83 A C 1.986 179.540 177.584 -0.050 0.000 1.181 83 A CA 2.079 54.079 52.037 -0.062 0.000 0.627 83 A CB -0.595 18.368 19.000 -0.062 0.000 0.818 83 A HN 0.432 nan 8.150 nan 0.000 0.445 84 N N -0.250 118.418 118.700 -0.052 0.000 2.381 84 N HA -0.091 4.649 4.740 0.000 0.000 0.182 84 N C 1.721 177.210 175.510 -0.035 0.000 1.025 84 N CA 1.757 54.782 53.050 -0.042 0.000 0.888 84 N CB -0.544 37.917 38.487 -0.043 0.000 0.965 84 N HN 0.729 nan 8.380 nan 0.000 0.438 85 T N -2.806 111.725 114.554 -0.037 0.000 3.067 85 T HA 0.138 4.488 4.350 0.000 0.000 0.261 85 T C 1.079 175.764 174.700 -0.026 0.000 1.110 85 T CA 0.014 62.096 62.100 -0.029 0.000 1.113 85 T CB -0.293 68.558 68.868 -0.029 0.000 0.917 85 T HN -0.215 nan 8.240 nan 0.000 0.499 111 R N 0.846 121.365 120.500 0.032 0.000 2.623 111 R HA 0.551 4.891 4.340 0.000 0.000 0.271 111 R C 0.623 176.928 176.300 0.008 0.000 1.043 111 R CA 0.594 56.707 56.100 0.022 0.000 1.083 111 R CB -0.583 29.741 30.300 0.039 0.000 0.974 111 R HN 0.769 nan 8.270 nan 0.000 0.436 112 T N 2.894 117.430 114.554 -0.031 0.000 2.907 112 T HA 0.334 4.684 4.350 0.000 0.000 0.298 112 T C 0.226 174.866 174.700 -0.100 0.000 1.017 112 T CA -0.208 61.850 62.100 -0.069 0.000 1.118 112 T CB 0.554 69.317 68.868 -0.174 0.000 0.948 112 T HN 0.396 nan 8.240 nan 0.000 0.531 113 L N 3.771 124.937 121.223 -0.095 0.000 2.367 113 L HA 0.331 4.671 4.340 0.000 0.000 0.275 113 L C -0.063 176.650 176.870 -0.262 0.000 1.129 113 L CA 0.446 55.205 54.840 -0.135 0.000 0.839 113 L CB 0.144 42.140 42.059 -0.104 0.000 1.133 113 L HN 0.456 nan 8.230 nan 0.000 0.453 114 L N 3.587 124.593 121.223 -0.361 0.000 2.334 114 L HA 0.406 4.746 4.340 0.000 0.000 0.276 114 L C -0.702 175.991 176.870 -0.296 0.000 1.014 114 L CA -1.051 53.534 54.840 -0.425 0.000 0.815 114 L CB 1.118 42.772 42.059 -0.675 0.000 1.268 114 L HN 0.326 nan 8.230 nan 0.000 0.428 115 Y N 1.228 121.458 120.300 -0.116 0.000 2.526 115 Y HA 0.277 4.827 4.550 0.000 0.000 0.330 115 Y C 1.321 177.194 175.900 -0.045 0.000 1.156 115 Y CA 1.464 59.531 58.100 -0.054 0.000 1.419 115 Y CB 0.734 39.184 38.460 -0.016 0.000 1.250 115 Y HN 0.839 nan 8.280 nan 0.000 0.540 116 G N 1.150 110.010 108.800 0.100 0.000 2.234 116 G HA2 -0.260 3.700 3.960 0.000 0.000 0.235 116 G HA3 -0.260 3.700 3.960 0.000 0.000 0.235 116 G C -0.066 174.913 174.900 0.132 0.000 0.997 116 G CA -0.285 44.838 45.100 0.039 0.000 0.623 116 G HN 0.666 nan 8.290 nan 0.000 0.514 117 H N 1.154 120.213 119.070 -0.019 0.000 2.615 117 H HA 0.670 5.226 4.556 0.000 0.000 0.363 117 H C 0.811 176.169 175.328 0.049 0.000 1.148 117 H CA 0.476 56.529 56.048 0.007 0.000 1.401 117 H CB 1.254 31.023 29.762 0.013 0.000 1.461 117 H HN 0.615 nan 8.280 nan 0.000 0.588 118 A N 3.561 126.466 122.820 0.142 0.000 2.301 118 A HA 0.528 4.848 4.320 0.000 0.000 0.298 118 A C 0.071 177.917 177.584 0.438 0.000 1.185 118 A CA -0.583 51.603 52.037 0.249 0.000 0.830 118 A CB -0.313 18.773 19.000 0.142 0.000 1.112 118 A HN 0.726 nan 8.150 nan 0.000 0.508 119 I N -0.191 120.646 120.570 0.445 0.000 2.797 119 I HA 0.820 4.990 4.170 0.000 0.000 0.307 119 I C -1.241 174.950 176.117 0.123 0.000 1.033 119 I CA -1.225 60.269 61.300 0.324 0.000 1.071 119 I CB 1.858 39.969 38.000 0.185 0.000 1.255 119 I HN 0.444 nan 8.210 nan 0.000 0.445 120 L N 5.167 126.314 121.223 -0.126 0.000 2.325 120 L HA 0.576 4.916 4.340 0.000 0.000 0.281 120 L C -1.248 175.614 176.870 -0.013 0.000 1.004 120 L CA -0.367 54.268 54.840 -0.341 0.000 0.823 120 L CB 1.505 43.137 42.059 -0.713 0.000 1.236 120 L HN 0.607 nan 8.230 nan 0.000 0.415 121 L N 5.512 126.785 121.223 0.083 0.000 2.295 121 L HA 0.527 4.868 4.340 0.000 0.000 0.281 121 L C 0.070 177.071 176.870 0.218 0.000 1.018 121 L CA -0.392 54.508 54.840 0.100 0.000 0.841 121 L CB 1.144 43.129 42.059 -0.123 0.000 1.218 121 L HN 0.534 nan 8.230 nan 0.000 0.424 122 R N 2.769 123.324 120.500 0.093 0.000 2.216 122 R HA 0.123 4.463 4.340 0.000 0.000 0.332 122 R C 0.035 176.281 176.300 -0.091 0.000 1.056 122 R CA -0.532 55.416 56.100 -0.253 0.000 0.901 122 R CB 0.383 30.436 30.300 -0.412 0.000 1.039 122 R HN 0.560 nan 8.270 nan 0.000 0.456 123 H N 2.921 121.841 119.070 -0.250 0.000 3.091 123 H HA -0.074 4.481 4.556 -0.000 0.000 0.289 123 H C 0.761 175.827 175.328 -0.437 0.000 0.995 123 H CA 0.604 56.300 56.048 -0.587 0.000 1.461 123 H CB 1.187 30.670 29.762 -0.464 0.000 1.510 123 H HN 0.678 nan 8.280 nan 0.000 0.546 124 S N 3.566 118.804 115.700 -0.771 0.000 2.355 124 S HA -0.200 4.270 4.470 0.000 0.000 0.222 124 S C 2.450 176.783 174.600 -0.445 0.000 1.031 124 S CA 1.603 59.511 58.200 -0.487 0.000 0.993 124 S CB -0.638 62.331 63.200 -0.386 0.000 0.859 124 S HN 0.684 nan 8.310 nan 0.000 0.453 125 Y N 1.097 121.026 120.300 -0.619 0.000 2.133 125 Y HA -0.036 4.514 4.550 0.000 0.000 0.287 125 Y C 3.030 178.815 175.900 -0.192 0.000 1.134 125 Y CA 2.057 59.949 58.100 -0.348 0.000 1.133 125 Y CB -1.586 36.697 38.460 -0.296 0.000 0.987 125 Y HN 0.703 nan 8.280 nan 0.000 0.502 126 S N -1.030 114.608 115.700 -0.102 0.000 2.461 126 S HA 0.299 4.769 4.470 0.000 0.000 0.228 126 S C 2.062 176.641 174.600 -0.035 0.000 1.005 126 S CA 1.161 59.390 58.200 0.048 0.000 0.942 126 S CB -0.501 62.832 63.200 0.220 0.000 0.776 126 S HN 2.132 nan 8.310 nan 0.000 0.514 127 G N 0.990 109.717 108.800 -0.121 0.000 2.234 127 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 127 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 127 G C 0.214 174.962 174.900 -0.253 0.000 0.987 127 G CA 0.614 45.616 45.100 -0.162 0.000 0.625 127 G HN 0.543 nan 8.290 nan 0.000 0.532 128 M N -0.955 118.544 119.600 -0.170 0.000 2.116 128 M HA 0.660 5.140 4.480 0.000 0.000 0.235 128 M C 0.083 176.178 176.300 -0.341 0.000 1.193 128 M CA -0.358 54.863 55.300 -0.132 0.000 0.959 128 M CB 0.548 33.168 32.600 0.033 0.000 1.313 128 M HN 0.067 nan 8.290 nan 0.000 0.530 129 Y N 0.004 120.349 120.300 0.075 0.000 2.425 129 Y HA 0.445 4.996 4.550 0.001 0.000 0.344 129 Y C -0.672 175.302 175.900 0.124 0.000 0.969 129 Y CA -1.060 57.093 58.100 0.087 0.000 1.052 129 Y CB 1.362 39.822 38.460 -0.000 0.000 1.215 129 Y HN 0.388 nan 8.280 nan 0.000 0.451 130 L N 3.663 125.070 121.223 0.307 0.000 2.513 130 L HA 0.297 4.637 4.340 0.000 0.000 0.272 130 L C -0.468 176.649 176.870 0.411 0.000 1.187 130 L CA 0.388 55.371 54.840 0.238 0.000 0.895 130 L CB -0.157 41.871 42.059 -0.052 0.000 1.147 130 L HN 0.827 nan 8.230 nan 0.000 0.483 131 C N 5.478 125.004 119.300 0.378 0.000 2.698 131 C HA 0.461 4.921 4.460 0.000 0.000 0.309 131 C C -0.208 174.980 174.990 0.330 0.000 1.186 131 C CA -1.238 57.957 59.018 0.294 0.000 1.474 131 C CB 0.851 28.678 27.740 0.145 0.000 2.020 131 C HN 1.002 nan 8.230 nan 0.000 0.474 132 C N 7.026 126.390 119.300 0.107 0.000 2.394 132 C HA 0.602 5.062 4.460 0.000 0.000 0.362 132 C C -0.022 174.945 174.990 -0.039 0.000 1.268 132 C CA -0.339 58.711 59.018 0.052 0.000 1.828 132 C CB -1.783 25.852 27.740 -0.175 0.000 2.442 132 C HN 0.795 nan 8.230 nan 0.000 0.549 133 L N 5.562 126.783 121.223 -0.003 0.000 2.360 133 L HA 0.363 4.703 4.340 0.000 0.000 0.271 133 L C 1.276 177.970 176.870 -0.294 0.000 1.057 133 L CA -0.214 54.574 54.840 -0.085 0.000 0.803 133 L CB 1.502 43.566 42.059 0.007 0.000 1.207 133 L HN 0.658 nan 8.230 nan 0.000 0.445 134 S N -0.876 114.632 115.700 -0.320 0.000 2.603 134 S HA -0.017 4.453 4.470 0.000 0.000 0.220 134 S C 0.600 175.054 174.600 -0.245 0.000 0.967 134 S CA 0.104 58.001 58.200 -0.505 0.000 0.920 134 S CB -0.402 62.614 63.200 -0.307 0.000 0.773 134 S HN 0.825 nan 8.310 nan 0.000 0.529 135 T N -0.309 114.217 114.554 -0.048 0.000 2.829 135 T HA 0.557 4.907 4.350 0.000 0.000 0.282 135 T C 0.295 175.131 174.700 0.226 0.000 0.990 135 T CA -0.620 61.535 62.100 0.092 0.000 1.028 135 T CB 1.511 70.413 68.868 0.057 0.000 0.951 135 T HN -0.091 nan 8.240 nan 0.000 0.460 144 A N 0.113 122.818 122.820 -0.191 0.000 2.354 144 A HA 0.733 5.053 4.320 0.000 0.000 0.269 144 A C -0.469 176.991 177.584 -0.207 0.000 1.109 144 A CA -0.223 51.681 52.037 -0.222 0.000 0.800 144 A CB -0.206 18.777 19.000 -0.027 0.000 1.045 144 A HN 1.115 nan 8.150 nan 0.000 0.489 145 F N 0.537 120.485 119.950 -0.003 0.000 2.408 145 F HA 0.318 4.845 4.527 0.000 0.000 0.325 145 F C 0.711 176.549 175.800 0.063 0.000 1.082 145 F CA -0.889 57.124 58.000 0.022 0.000 1.032 145 F CB 0.768 39.771 39.000 0.005 0.000 1.259 145 F HN 0.506 nan 8.300 nan 0.000 0.503 146 D N 0.565 121.138 120.400 0.289 0.000 2.339 146 D HA 0.345 4.985 4.640 0.000 0.000 0.245 146 D C -0.589 175.834 176.300 0.206 0.000 1.115 146 D CA 0.131 54.251 54.000 0.199 0.000 0.917 146 D CB 1.700 42.586 40.800 0.143 0.000 1.192 146 D HN 0.041 nan 8.370 nan 0.000 0.428 147 V N 0.704 120.733 119.914 0.191 0.000 2.555 147 V HA 0.792 4.912 4.120 0.000 0.000 0.302 147 V C 0.790 176.967 176.094 0.140 0.000 1.038 147 V CA -0.350 62.066 62.300 0.193 0.000 0.887 147 V CB 1.594 33.520 31.823 0.172 0.000 0.991 147 V HN 0.750 nan 8.190 nan 0.000 0.434 148 G N 3.229 112.110 108.800 0.136 0.000 2.650 148 G HA2 0.606 4.567 3.960 0.000 0.000 0.310 148 G HA3 0.606 4.567 3.960 0.000 0.000 0.310 148 G C -1.797 173.164 174.900 0.101 0.000 1.270 148 G CA -0.829 44.332 45.100 0.101 0.000 0.810 148 G HN 0.539 nan 8.290 nan 0.000 0.493 149 L N 0.318 121.583 121.223 0.070 0.000 2.309 149 L HA 0.694 5.034 4.340 0.000 0.000 0.282 149 L C -0.229 176.693 176.870 0.087 0.000 1.036 149 L CA -0.623 54.261 54.840 0.074 0.000 0.806 149 L CB 1.874 43.938 42.059 0.008 0.000 1.220 149 L HN 0.509 nan 8.230 nan 0.000 0.429 150 Q N 0.579 120.455 119.800 0.127 0.000 2.372 150 Q HA 0.242 4.582 4.340 0.000 0.000 0.273 150 Q C 0.050 176.151 176.000 0.169 0.000 1.078 150 Q CA -0.392 55.480 55.803 0.116 0.000 0.806 150 Q CB 2.546 31.339 28.738 0.090 0.000 1.332 150 Q HN 0.542 nan 8.270 nan 0.000 0.435 151 E N 1.343 121.617 120.200 0.122 0.000 2.021 151 E HA -0.011 4.339 4.350 0.000 0.000 0.189 151 E C -0.202 176.472 176.600 0.124 0.000 0.980 151 E CA 1.156 57.642 56.400 0.143 0.000 0.803 151 E CB 0.110 29.861 29.700 0.085 0.000 0.766 151 E HN 0.830 nan 8.360 nan 0.000 0.449 152 D N 0.268 120.695 120.400 0.045 0.000 2.304 152 D HA 0.140 4.780 4.640 0.000 0.000 0.247 152 D C 0.753 177.000 176.300 -0.089 0.000 1.089 152 D CA 0.262 54.254 54.000 -0.013 0.000 0.910 152 D CB 0.718 41.516 40.800 -0.004 0.000 1.199 152 D HN 0.173 nan 8.370 nan 0.000 0.426 153 T N -3.380 111.082 114.554 -0.154 0.000 3.044 153 T HA 0.176 4.526 4.350 0.000 0.000 0.260 153 T C 1.040 175.748 174.700 0.013 0.000 1.019 153 T CA 0.684 62.666 62.100 -0.197 0.000 0.921 153 T CB -0.574 68.027 68.868 -0.444 0.000 1.053 153 T HN 0.656 nan 8.240 nan 0.000 0.533 154 T N 0.700 115.260 114.554 0.010 0.000 2.817 154 T HA 0.544 4.894 4.350 0.000 0.000 0.295 154 T C 0.812 175.532 174.700 0.035 0.000 0.958 154 T CA 0.133 62.255 62.100 0.036 0.000 1.157 154 T CB 0.223 69.097 68.868 0.009 0.000 0.898 154 T HN 1.238 nan 8.240 nan 0.000 0.536 155 G N 2.725 111.554 108.800 0.049 0.000 2.408 155 G HA2 -0.059 3.901 3.960 0.000 0.000 0.682 155 G HA3 -0.059 3.901 3.960 0.000 0.000 0.682 155 G C -0.144 174.814 174.900 0.096 0.000 1.303 155 G CA -0.343 44.774 45.100 0.030 0.000 0.966 155 G HN 0.577 nan 8.290 nan 0.000 0.560 156 E N -0.171 120.054 120.200 0.041 0.000 2.452 156 E HA 0.287 4.637 4.350 0.000 0.000 0.197 156 E C 2.563 179.191 176.600 0.045 0.000 1.022 156 E CA 0.662 57.106 56.400 0.072 0.000 0.890 156 E CB 0.293 29.963 29.700 -0.050 0.000 0.918 156 E HN 0.759 nan 8.360 nan 0.000 0.496 157 A N 0.405 123.202 122.820 -0.040 0.000 2.024 157 A HA -0.184 4.136 4.320 0.000 0.000 0.220 157 A C 1.988 179.434 177.584 -0.229 0.000 1.164 157 A CA 0.936 52.882 52.037 -0.152 0.000 0.643 157 A CB -0.496 18.435 19.000 -0.114 0.000 0.806 157 A HN 0.346 nan 8.150 nan 0.000 0.451 158 C N -2.301 116.908 119.300 -0.152 0.000 2.754 158 C HA 0.242 4.702 4.460 0.000 0.000 0.276 158 C C 0.055 174.781 174.990 -0.440 0.000 1.264 158 C CA -1.168 57.713 59.018 -0.227 0.000 1.700 158 C CB -1.848 25.735 27.740 -0.262 0.000 1.885 158 C HN 0.640 nan 8.230 nan 0.000 0.607 159 W N -0.241 120.847 121.300 -0.353 0.000 2.520 159 W HA 0.501 5.162 4.660 0.001 0.000 0.323 159 W C -0.760 175.461 176.519 -0.497 0.000 1.062 159 W CA -0.558 56.633 57.345 -0.256 0.000 1.215 159 W CB 0.535 29.898 29.460 -0.161 0.000 1.340 159 W HN 0.178 nan 8.180 nan 0.000 0.516 160 W N 2.309 123.731 121.300 0.202 0.000 2.554 160 W HA 0.425 5.085 4.660 0.001 0.000 0.324 160 W C -0.080 176.532 176.519 0.155 0.000 1.018 160 W CA -1.065 56.357 57.345 0.128 0.000 1.243 160 W CB 1.255 30.732 29.460 0.028 0.000 1.345 160 W HN 0.163 nan 8.180 nan 0.000 0.441 161 T N 1.454 116.205 114.554 0.330 0.000 2.884 161 T HA 0.503 4.853 4.350 0.000 0.000 0.298 161 T C 0.036 174.861 174.700 0.207 0.000 0.998 161 T CA -0.677 61.554 62.100 0.217 0.000 1.124 161 T CB 0.884 69.852 68.868 0.167 0.000 0.931 161 T HN 0.448 nan 8.240 nan 0.000 0.531 162 I N 0.786 121.397 120.570 0.067 0.000 2.353 162 I HA 0.601 4.771 4.170 0.000 0.000 0.293 162 I C -1.015 175.105 176.117 0.004 0.000 0.992 162 I CA -0.986 60.391 61.300 0.128 0.000 1.268 162 I CB 0.638 38.701 38.000 0.105 0.000 1.387 162 I HN 0.651 nan 8.210 nan 0.000 0.478 163 H N 5.347 124.627 119.070 0.350 0.000 2.679 163 H HA 0.556 5.112 4.556 0.000 0.000 0.367 163 H C -2.549 172.937 175.328 0.263 0.000 1.162 163 H CA -1.903 54.330 56.048 0.308 0.000 1.181 163 H CB 1.651 31.558 29.762 0.241 0.000 1.693 163 H HN 0.501 nan 8.280 nan 0.000 0.538 164 P HA 0.055 nan 4.420 nan 0.000 0.271 164 P C 0.123 177.431 177.300 0.013 0.000 1.216 164 P CA -0.069 62.901 63.100 -0.217 0.000 0.771 164 P CB 1.317 32.709 31.700 -0.513 0.000 0.864 165 A N 3.616 126.462 122.820 0.043 0.000 1.877 165 A HA -0.061 4.260 4.320 0.000 0.000 0.216 165 A C 1.319 178.905 177.584 0.003 0.000 1.186 165 A CA 1.816 53.879 52.037 0.043 0.000 0.620 165 A CB -0.986 18.044 19.000 0.050 0.000 0.822 165 A HN 0.706 nan 8.150 nan 0.000 0.443 166 S N -2.597 113.089 115.700 -0.023 0.000 2.768 166 S HA 0.624 5.094 4.470 0.000 0.000 0.300 166 S C 0.819 175.393 174.600 -0.042 0.000 1.122 166 S CA 0.215 58.399 58.200 -0.026 0.000 0.995 166 S CB 1.480 64.668 63.200 -0.019 0.000 1.195 166 S HN 0.610 nan 8.310 nan 0.000 0.547 167 K N -0.663 119.720 120.400 -0.029 0.000 2.426 167 K HA 0.249 4.569 4.320 0.000 0.000 0.193 167 K C 1.513 178.092 176.600 -0.035 0.000 1.028 167 K CA 0.673 56.943 56.287 -0.028 0.000 1.047 167 K CB -0.821 31.671 32.500 -0.013 0.000 0.821 167 K HN 0.625 nan 8.250 nan 0.000 0.513 168 Q N -0.105 119.673 119.800 -0.037 0.000 2.319 168 Q HA 0.206 4.546 4.340 0.000 0.000 0.202 168 Q C -0.030 175.943 176.000 -0.046 0.000 0.896 168 Q CA -0.012 55.774 55.803 -0.029 0.000 0.942 168 Q CB 0.818 29.551 28.738 -0.009 0.000 1.083 168 Q HN 0.217 nan 8.270 nan 0.000 0.510 169 R N -0.328 120.104 120.500 -0.113 0.000 2.428 169 R HA 0.532 4.872 4.340 0.000 0.000 0.294 169 R C -0.445 175.709 176.300 -0.243 0.000 1.000 169 R CA -0.278 55.691 56.100 -0.219 0.000 0.960 169 R CB 1.606 31.601 30.300 -0.508 0.000 1.076 169 R HN -0.074 nan 8.270 nan 0.000 0.475 170 S N 0.292 115.896 115.700 -0.161 0.000 2.566 170 S HA 0.466 4.936 4.470 0.000 0.000 0.298 170 S C -0.720 173.876 174.600 -0.006 0.000 1.083 170 S CA -0.498 57.661 58.200 -0.068 0.000 0.978 170 S CB 1.314 64.509 63.200 -0.007 0.000 1.073 170 S HN 0.623 nan 8.310 nan 0.000 0.491 171 E N 0.332 120.548 120.200 0.027 0.000 2.417 171 E HA 0.419 4.769 4.350 0.000 0.000 0.261 171 E C 1.264 177.914 176.600 0.083 0.000 1.000 171 E CA 0.110 56.561 56.400 0.085 0.000 0.919 171 E CB -0.645 29.101 29.700 0.076 0.000 0.955 171 E HN 1.755 nan 8.360 nan 0.000 0.455 172 G N 1.916 110.771 108.800 0.091 0.000 2.234 172 G HA2 -0.238 3.722 3.960 0.000 0.000 0.235 172 G HA3 -0.238 3.722 3.960 0.000 0.000 0.235 172 G C 0.454 175.354 174.900 -0.001 0.000 0.997 172 G CA 0.236 45.348 45.100 0.020 0.000 0.623 172 G HN 0.727 nan 8.290 nan 0.000 0.514 173 E N 1.119 121.375 120.200 0.094 0.000 2.398 173 E HA 0.321 4.671 4.350 0.000 0.000 0.263 173 E C 0.377 176.994 176.600 0.028 0.000 1.046 173 E CA -0.160 56.303 56.400 0.105 0.000 0.908 173 E CB 0.484 30.326 29.700 0.235 0.000 0.963 173 E HN 0.306 nan 8.360 nan 0.000 0.431 174 K N 1.075 121.426 120.400 -0.081 0.000 2.448 174 K HA 0.070 4.390 4.320 0.000 0.000 0.278 174 K C -0.693 175.868 176.600 -0.065 0.000 1.009 174 K CA -0.238 55.922 56.287 -0.212 0.000 0.995 174 K CB 0.656 32.814 32.500 -0.571 0.000 0.917 174 K HN 0.192 nan 8.250 nan 0.000 0.481 175 V N 4.797 124.593 119.914 -0.197 0.000 2.389 175 V HA 0.123 4.243 4.120 0.000 0.000 0.264 175 V C 0.382 176.539 176.094 0.106 0.000 1.049 175 V CA -0.423 61.739 62.300 -0.231 0.000 0.932 175 V CB 0.658 32.210 31.823 -0.452 0.000 1.011 175 V HN 0.619 nan 8.190 nan 0.000 0.475 176 R N 3.130 123.736 120.500 0.177 0.000 2.594 176 R HA 0.338 4.678 4.340 0.000 0.000 0.272 176 R C -0.373 175.962 176.300 0.058 0.000 1.074 176 R CA -0.172 56.008 56.100 0.134 0.000 1.105 176 R CB 0.852 31.208 30.300 0.093 0.000 1.008 176 R HN 0.563 nan 8.270 nan 0.000 0.472 177 V N 3.512 123.433 119.914 0.011 0.000 2.599 177 V HA 0.200 4.321 4.120 0.000 0.000 0.300 177 V C 1.497 177.593 176.094 0.003 0.000 1.034 177 V CA 1.918 64.218 62.300 0.001 0.000 1.115 177 V CB 0.691 32.500 31.823 -0.024 0.000 0.934 177 V HN 1.050 nan 8.190 nan 0.000 0.485 178 G N 3.982 112.793 108.800 0.019 0.000 2.238 178 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 178 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 178 G C -0.076 174.852 174.900 0.046 0.000 0.996 178 G CA -0.065 45.048 45.100 0.021 0.000 0.632 178 G HN 0.654 nan 8.290 nan 0.000 0.503 179 D N 2.010 122.455 120.400 0.075 0.000 2.382 179 D HA 0.472 5.112 4.640 0.000 0.000 0.245 179 D C -0.289 176.084 176.300 0.121 0.000 1.120 179 D CA 0.024 54.098 54.000 0.124 0.000 0.890 179 D CB 0.869 41.792 40.800 0.205 0.000 1.201 179 D HN 0.142 nan 8.370 nan 0.000 0.433 180 D N 1.766 122.239 120.400 0.122 0.000 2.313 180 D HA 0.230 4.870 4.640 0.000 0.000 0.239 180 D C 0.112 176.523 176.300 0.185 0.000 1.142 180 D CA -0.236 53.833 54.000 0.114 0.000 0.847 180 D CB 0.792 41.625 40.800 0.055 0.000 1.082 180 D HN 0.175 nan 8.370 nan 0.000 0.480 181 L N 2.335 123.692 121.223 0.223 0.000 2.343 181 L HA 0.507 4.848 4.340 0.000 0.000 0.275 181 L C 0.338 177.409 176.870 0.334 0.000 1.056 181 L CA -0.880 54.135 54.840 0.292 0.000 0.804 181 L CB 1.267 43.470 42.059 0.240 0.000 1.203 181 L HN 0.152 nan 8.230 nan 0.000 0.440 182 I N 2.631 123.424 120.570 0.372 0.000 2.404 182 I HA 0.322 4.492 4.170 0.000 0.000 0.293 182 I C -0.893 175.520 176.117 0.494 0.000 0.992 182 I CA -0.556 61.001 61.300 0.428 0.000 1.149 182 I CB 1.902 40.123 38.000 0.368 0.000 1.315 182 I HN 0.270 nan 8.210 nan 0.000 0.446 183 L N 7.239 128.755 121.223 0.487 0.000 2.333 183 L HA 0.563 4.903 4.340 0.000 0.000 0.280 183 L C -0.529 176.665 176.870 0.539 0.000 1.004 183 L CA -0.502 54.599 54.840 0.435 0.000 0.820 183 L CB 1.848 43.978 42.059 0.119 0.000 1.247 183 L HN 0.207 nan 8.230 nan 0.000 0.416 184 V N 1.622 121.847 119.914 0.519 0.000 2.540 184 V HA 0.440 4.561 4.120 0.000 0.000 0.302 184 V C 0.112 176.342 176.094 0.226 0.000 1.035 184 V CA -0.782 61.681 62.300 0.271 0.000 0.873 184 V CB 2.024 33.877 31.823 0.050 0.000 0.992 184 V HN 0.768 nan 8.190 nan 0.000 0.428 185 S N 3.326 119.021 115.700 -0.008 0.000 2.516 185 S HA 0.150 4.620 4.470 0.000 0.000 0.282 185 S C 1.121 175.580 174.600 -0.235 0.000 1.286 185 S CA -0.439 57.497 58.200 -0.440 0.000 1.066 185 S CB 1.060 63.992 63.200 -0.447 0.000 0.884 185 S HN 0.485 nan 8.310 nan 0.000 0.491 186 V N 5.511 125.287 119.914 -0.230 0.000 2.343 186 V HA -0.152 3.969 4.120 0.000 0.000 0.247 186 V C 2.676 178.700 176.094 -0.117 0.000 1.051 186 V CA 2.231 64.464 62.300 -0.112 0.000 1.036 186 V CB -1.274 30.509 31.823 -0.067 0.000 0.654 186 V HN 1.023 nan 8.190 nan 0.000 0.451 187 S N 1.027 116.633 115.700 -0.157 0.000 2.383 187 S HA -0.154 4.316 4.470 0.000 0.000 0.227 187 S C 1.874 176.429 174.600 -0.074 0.000 1.026 187 S CA 1.545 59.676 58.200 -0.115 0.000 0.981 187 S CB -0.397 62.721 63.200 -0.137 0.000 0.818 187 S HN 0.727 nan 8.310 nan 0.000 0.472 188 S N -0.748 114.909 115.700 -0.073 0.000 2.578 188 S HA 0.501 4.971 4.470 0.000 0.000 0.228 188 S C 0.799 175.404 174.600 0.008 0.000 1.022 188 S CA 1.149 59.369 58.200 0.033 0.000 0.967 188 S CB -0.177 63.123 63.200 0.167 0.000 0.914 188 S HN 1.263 nan 8.310 nan 0.000 0.515 189 E N 0.135 120.302 120.200 -0.055 0.000 3.170 189 E HA -0.261 4.089 4.350 0.000 0.000 0.284 189 E C 0.165 176.657 176.600 -0.179 0.000 0.967 189 E CA 1.601 57.952 56.400 -0.082 0.000 0.919 189 E CB -2.600 27.098 29.700 -0.004 0.000 1.469 189 E HN 0.857 nan 8.360 nan 0.000 0.444 190 R N -1.616 118.769 120.500 -0.191 0.000 2.720 190 R HA 0.717 5.057 4.340 0.000 0.000 0.272 190 R C -0.211 176.025 176.300 -0.108 0.000 0.991 190 R CA -0.728 55.221 56.100 -0.251 0.000 1.010 190 R CB 0.902 31.042 30.300 -0.267 0.000 1.141 190 R HN 0.327 nan 8.270 nan 0.000 0.494 191 Y N 0.925 121.291 120.300 0.110 0.000 2.301 191 Y HA 0.178 4.728 4.550 0.000 0.000 0.325 191 Y C 0.258 176.361 175.900 0.339 0.000 1.203 191 Y CA -0.688 57.560 58.100 0.246 0.000 1.255 191 Y CB 0.616 39.210 38.460 0.223 0.000 1.232 191 Y HN 0.292 nan 8.280 nan 0.000 0.501 192 L N 4.245 125.788 121.223 0.532 0.000 2.530 192 L HA 0.094 4.434 4.340 0.000 0.000 0.273 192 L C -0.739 176.514 176.870 0.639 0.000 1.141 192 L CA 0.484 55.526 54.840 0.336 0.000 0.905 192 L CB -1.026 40.894 42.059 -0.232 0.000 1.202 192 L HN 0.652 nan 8.230 nan 0.000 0.473 193 H N 3.694 123.023 119.070 0.432 0.000 2.572 193 H HA 0.540 5.096 4.556 0.001 0.000 0.359 193 H C -1.200 174.342 175.328 0.356 0.000 1.134 193 H CA -0.924 55.343 56.048 0.364 0.000 1.187 193 H CB 1.494 31.416 29.762 0.266 0.000 1.597 193 H HN 0.602 nan 8.280 nan 0.000 0.524 194 L N 3.824 124.848 121.223 -0.331 0.000 2.290 194 L HA 0.475 4.815 4.340 0.000 0.000 0.284 194 L C -0.605 176.096 176.870 -0.281 0.000 1.078 194 L CA 0.325 55.042 54.840 -0.204 0.000 0.815 194 L CB 0.977 42.875 42.059 -0.269 0.000 1.162 194 L HN 0.558 nan 8.230 nan 0.000 0.435 195 S N 4.012 119.815 115.700 0.171 0.000 2.532 195 S HA 0.403 4.874 4.470 0.000 0.000 0.299 195 S C -1.290 173.509 174.600 0.333 0.000 1.105 195 S CA -0.492 57.875 58.200 0.280 0.000 1.018 195 S CB 0.615 64.015 63.200 0.334 0.000 1.021 195 S HN 0.526 nan 8.310 nan 0.000 0.483 196 Y N 4.426 124.736 120.300 0.017 0.000 2.535 196 Y HA 0.540 5.090 4.550 0.000 0.000 0.349 196 Y C 0.715 176.565 175.900 -0.083 0.000 0.992 196 Y CA 0.004 57.880 58.100 -0.374 0.000 1.248 196 Y CB 0.099 38.139 38.460 -0.699 0.000 1.124 196 Y HN 0.791 nan 8.280 nan 0.000 0.520 197 G N 4.025 112.753 108.800 -0.120 0.000 2.574 197 G HA2 0.015 3.975 3.960 0.000 0.000 0.248 197 G HA3 0.015 3.975 3.960 0.000 0.000 0.248 197 G C 0.578 175.306 174.900 -0.287 0.000 1.422 197 G CA -0.459 44.638 45.100 -0.005 0.000 1.051 197 G HN 0.698 nan 8.290 nan 0.000 0.560 198 N N -0.667 117.976 118.700 -0.096 0.000 2.096 198 N HA -0.209 4.531 4.740 0.000 0.000 0.198 198 N C 1.467 176.835 175.510 -0.237 0.000 1.017 198 N CA 2.236 55.208 53.050 -0.129 0.000 0.889 198 N CB -0.123 38.332 38.487 -0.054 0.000 1.081 198 N HN 0.310 nan 8.380 nan 0.000 0.549 199 S N -1.052 114.470 115.700 -0.297 0.000 3.021 199 S HA 0.266 4.736 4.470 0.000 0.000 0.252 199 S C -0.905 173.382 174.600 -0.522 0.000 0.996 199 S CA -0.592 57.395 58.200 -0.354 0.000 1.084 199 S CB -0.071 63.089 63.200 -0.067 0.000 1.021 199 S HN 0.431 nan 8.310 nan 0.000 0.566 200 S N -0.418 114.822 115.700 -0.767 0.000 2.740 200 S HA 0.810 5.280 4.470 0.000 0.000 0.300 200 S C -1.341 172.658 174.600 -1.001 0.000 1.147 200 S CA -0.936 56.875 58.200 -0.648 0.000 0.871 200 S CB 0.604 63.589 63.200 -0.358 0.000 1.173 200 S HN 0.386 nan 8.310 nan 0.000 0.510 201 W N 0.787 121.800 121.300 -0.478 0.000 2.520 201 W HA 0.649 5.308 4.660 -0.001 0.000 0.323 201 W C 0.414 176.626 176.519 -0.513 0.000 1.062 201 W CA -0.252 56.881 57.345 -0.353 0.000 1.215 201 W CB 0.981 30.393 29.460 -0.079 0.000 1.340 201 W HN 0.606 nan 8.180 nan 0.000 0.516 202 H N 0.578 119.820 119.070 0.287 0.000 2.908 202 H HA 0.662 5.218 4.556 0.000 0.000 0.350 202 H C -1.199 174.275 175.328 0.243 0.000 1.217 202 H CA -1.077 55.103 56.048 0.221 0.000 1.168 202 H CB 1.966 31.812 29.762 0.139 0.000 1.891 202 H HN 0.252 nan 8.280 nan 0.000 0.566 203 V N 2.188 122.317 119.914 0.360 0.000 2.588 203 V HA 0.368 4.488 4.120 0.000 0.000 0.304 203 V C -1.352 174.904 176.094 0.269 0.000 1.042 203 V CA -0.432 62.050 62.300 0.303 0.000 0.877 203 V CB 1.468 33.439 31.823 0.246 0.000 0.996 203 V HN 0.996 nan 8.190 nan 0.000 0.425 204 D N 5.385 125.960 120.400 0.293 0.000 2.744 204 D HA 0.705 5.345 4.640 0.000 0.000 0.304 204 D C -0.722 175.758 176.300 0.300 0.000 1.179 204 D CA -0.375 53.784 54.000 0.265 0.000 1.024 204 D CB 1.907 42.847 40.800 0.233 0.000 1.453 204 D HN 0.807 nan 8.370 nan 0.000 0.529 205 A N -0.406 122.571 122.820 0.262 0.000 2.277 205 A HA 0.763 5.083 4.320 0.000 0.000 0.318 205 A C -0.445 177.160 177.584 0.035 0.000 1.339 205 A CA 0.017 52.203 52.037 0.250 0.000 0.875 205 A CB 0.035 19.225 19.000 0.316 0.000 1.158 205 A HN 0.895 nan 8.150 nan 0.000 0.514 206 A N 1.141 123.966 122.820 0.007 0.000 2.504 206 A HA 0.816 5.136 4.320 0.000 0.000 0.285 206 A C -0.420 177.037 177.584 -0.210 0.000 1.261 206 A CA -0.459 51.450 52.037 -0.213 0.000 0.741 206 A CB 0.303 19.174 19.000 -0.215 0.000 1.327 206 A HN 0.649 nan 8.150 nan 0.000 0.441 207 F N 0.155 120.100 119.950 -0.008 0.000 2.797 207 F HA 0.189 4.717 4.527 0.001 0.000 0.302 207 F C 1.050 176.957 175.800 0.178 0.000 1.130 207 F CA 0.742 58.809 58.000 0.111 0.000 1.387 207 F CB 0.235 39.248 39.000 0.023 0.000 1.107 207 F HN 0.436 nan 8.300 nan 0.000 0.577 208 Q N 0.019 119.857 119.800 0.064 0.000 2.345 208 Q HA 0.360 4.701 4.340 0.000 0.000 0.268 208 Q C -0.440 175.438 176.000 -0.203 0.000 1.054 208 Q CA -0.827 54.903 55.803 -0.120 0.000 0.835 208 Q CB 1.981 30.666 28.738 -0.088 0.000 1.339 208 Q HN 0.198 nan 8.270 nan 0.000 0.447 209 Q N 0.546 120.054 119.800 -0.487 0.000 2.421 209 Q HA 0.252 4.592 4.340 0.000 0.000 0.255 209 Q C -0.687 175.319 176.000 0.011 0.000 1.013 209 Q CA 0.456 55.992 55.803 -0.446 0.000 0.895 209 Q CB 0.835 29.323 28.738 -0.417 0.000 1.271 209 Q HN 0.435 nan 8.270 nan 0.000 0.460 210 T N 1.621 116.209 114.554 0.057 0.000 2.921 210 T HA 0.376 4.726 4.350 0.000 0.000 0.297 210 T C -0.607 173.978 174.700 -0.191 0.000 1.013 210 T CA -0.730 61.292 62.100 -0.131 0.000 0.990 210 T CB 0.688 69.407 68.868 -0.248 0.000 1.023 210 T HN 0.343 nan 8.240 nan 0.000 0.447 211 L N 2.974 124.034 121.223 -0.271 0.000 2.361 211 L HA 0.360 4.700 4.340 0.000 0.000 0.278 211 L C -0.692 175.931 176.870 -0.412 0.000 1.113 211 L CA -0.248 54.480 54.840 -0.187 0.000 0.849 211 L CB 0.259 42.240 42.059 -0.129 0.000 1.155 211 L HN 0.596 nan 8.230 nan 0.000 0.452 212 W N 2.127 123.421 121.300 -0.009 0.000 2.573 212 W HA 0.395 5.055 4.660 -0.001 0.000 0.326 212 W C 0.228 176.732 176.519 -0.025 0.000 1.049 212 W CA -0.534 56.788 57.345 -0.039 0.000 1.220 212 W CB 1.845 31.269 29.460 -0.060 0.000 1.373 212 W HN 0.366 nan 8.180 nan 0.000 0.507 213 S N 2.755 118.565 115.700 0.184 0.000 2.448 213 S HA 0.549 5.019 4.470 0.000 0.000 0.320 213 S C -1.145 173.523 174.600 0.113 0.000 1.071 213 S CA -0.577 57.686 58.200 0.106 0.000 1.113 213 S CB 0.265 63.484 63.200 0.033 0.000 0.972 213 S HN 0.266 nan 8.310 nan 0.000 0.465 214 V N 5.065 125.031 119.914 0.088 0.000 2.318 214 V HA 0.695 4.815 4.120 0.000 0.000 0.271 214 V C 0.517 176.631 176.094 0.033 0.000 1.030 214 V CA -0.337 61.992 62.300 0.048 0.000 0.844 214 V CB 0.347 32.182 31.823 0.021 0.000 1.015 214 V HN 1.013 nan 8.190 nan 0.000 0.460 215 A N 7.581 130.419 122.820 0.030 0.000 2.350 215 A HA 0.930 5.250 4.320 0.000 0.000 0.324 215 A C -2.861 174.733 177.584 0.016 0.000 1.118 215 A CA -2.064 49.984 52.037 0.019 0.000 0.783 215 A CB 1.470 20.479 19.000 0.016 0.000 1.236 215 A HN 0.585 nan 8.150 nan 0.000 0.457 216 P HA 0.533 nan 4.420 nan 0.000 0.271 216 P C 0.091 177.393 177.300 0.003 0.000 1.226 216 P CA 0.937 64.041 63.100 0.007 0.000 0.765 216 P CB 0.624 32.326 31.700 0.002 0.000 0.835 217 I N 0.000 120.571 120.570 0.002 0.000 2.984 217 I HA 0.000 4.170 4.170 0.000 0.000 0.288 217 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 217 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494