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 3hci_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQFDLTPPSP AQRDALIAGL SDEEQRVLLH HGTEAPFCGV FLDNKLDGVY DATA SEQUENCE TCRLCGLPLF RSNAKFDSGT GWPSFFAPYD PAHVREIRDT SYGMVRTEIV DATA SEQUENCE CARCDSHLGH VFPDGPPPTG ERHSLNSVSL AFTEDGQPLP NPLQRAGAET DATA SEQUENCE QPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.722 174.600 0.203 0.000 1.055 2 S CA 0.000 58.328 58.200 0.213 0.000 1.107 2 S CB 0.000 63.407 63.200 0.344 0.000 0.593 3 Q N 2.568 122.515 119.800 0.245 0.000 2.204 3 Q HA 0.327 4.667 4.340 0.000 0.000 0.209 3 Q C -0.730 175.242 176.000 -0.047 0.000 0.861 3 Q CA -0.138 55.706 55.803 0.067 0.000 0.971 3 Q CB -0.054 28.670 28.738 -0.024 0.000 1.095 3 Q HN 0.514 nan 8.270 nan 0.000 0.486 4 F N 1.366 121.370 119.950 0.090 0.000 2.422 4 F HA 0.261 4.787 4.527 -0.001 0.000 0.333 4 F C 0.438 176.228 175.800 -0.017 0.000 1.095 4 F CA -1.190 56.822 58.000 0.020 0.000 1.038 4 F CB 1.302 40.285 39.000 -0.028 0.000 1.156 4 F HN -0.068 nan 8.300 nan 0.000 0.483 5 D N 3.379 123.844 120.400 0.107 0.000 2.336 5 D HA 0.164 4.804 4.640 0.000 0.000 0.249 5 D C 0.307 176.623 176.300 0.027 0.000 1.213 5 D CA 0.261 54.288 54.000 0.045 0.000 0.870 5 D CB 0.744 41.549 40.800 0.008 0.000 1.076 5 D HN 0.497 nan 8.370 nan 0.000 0.483 6 L N 2.789 124.020 121.223 0.013 0.000 2.667 6 L HA 0.122 4.463 4.340 0.000 0.000 0.232 6 L C 0.869 177.724 176.870 -0.025 0.000 1.138 6 L CA -0.159 54.665 54.840 -0.027 0.000 0.921 6 L CB -0.050 41.997 42.059 -0.021 0.000 1.180 6 L HN 0.225 nan 8.230 nan 0.000 0.487 7 T N 2.677 117.223 114.554 -0.014 0.000 2.866 7 T HA 0.062 4.412 4.350 0.000 0.000 0.293 7 T C -2.135 172.551 174.700 -0.023 0.000 1.005 7 T CA -0.596 61.496 62.100 -0.014 0.000 1.162 7 T CB 0.192 69.054 68.868 -0.010 0.000 0.968 7 T HN -0.019 nan 8.240 nan 0.000 0.530 8 P HA 0.131 nan 4.420 nan 0.000 0.267 8 P C -2.196 175.091 177.300 -0.023 0.000 1.200 8 P CA -1.162 61.923 63.100 -0.025 0.000 0.772 8 P CB -0.292 31.397 31.700 -0.019 0.000 0.855 9 P HA 0.026 nan 4.420 nan 0.000 0.272 9 P C -0.161 177.129 177.300 -0.017 0.000 1.223 9 P CA -0.096 62.990 63.100 -0.022 0.000 0.784 9 P CB 0.367 32.052 31.700 -0.026 0.000 0.923 10 S N 1.782 117.474 115.700 -0.014 0.000 2.584 10 S HA 0.128 4.598 4.470 0.000 0.000 0.270 10 S C -1.590 173.003 174.600 -0.010 0.000 1.346 10 S CA -0.674 57.520 58.200 -0.011 0.000 1.018 10 S CB -0.347 62.848 63.200 -0.009 0.000 0.899 10 S HN 0.255 nan 8.310 nan 0.000 0.542 11 P HA -0.117 nan 4.420 nan 0.000 0.216 11 P C 1.568 178.864 177.300 -0.007 0.000 1.153 11 P CA 2.152 65.248 63.100 -0.007 0.000 0.858 11 P CB -0.265 31.433 31.700 -0.004 0.000 0.789 12 A N -0.741 122.076 122.820 -0.006 0.000 1.969 12 A HA -0.235 4.085 4.320 0.000 0.000 0.218 12 A C 2.245 179.825 177.584 -0.008 0.000 1.169 12 A CA 1.474 53.508 52.037 -0.006 0.000 0.635 12 A CB -1.176 17.821 19.000 -0.005 0.000 0.810 12 A HN 0.201 nan 8.150 nan 0.000 0.445 13 Q N -0.727 119.067 119.800 -0.010 0.000 2.079 13 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 13 Q C 2.371 178.362 176.000 -0.014 0.000 0.974 13 Q CA 1.165 56.961 55.803 -0.012 0.000 0.840 13 Q CB -0.137 28.592 28.738 -0.014 0.000 0.898 13 Q HN 0.603 nan 8.270 nan 0.000 0.430 14 R N 0.687 121.178 120.500 -0.015 0.000 2.080 14 R HA -0.162 4.178 4.340 0.000 0.000 0.236 14 R C 1.800 178.090 176.300 -0.016 0.000 1.137 14 R CA 1.603 57.691 56.100 -0.019 0.000 0.943 14 R CB -0.308 29.980 30.300 -0.019 0.000 0.846 14 R HN 0.322 nan 8.270 nan 0.000 0.431 15 D N 0.440 120.834 120.400 -0.011 0.000 2.149 15 D HA -0.152 4.488 4.640 0.000 0.000 0.198 15 D C 1.800 178.096 176.300 -0.006 0.000 0.990 15 D CA 1.515 55.511 54.000 -0.007 0.000 0.839 15 D CB -0.202 40.596 40.800 -0.003 0.000 0.948 15 D HN 0.276 nan 8.370 nan 0.000 0.460 16 A N 0.668 123.483 122.820 -0.007 0.000 1.902 16 A HA -0.119 4.202 4.320 0.000 0.000 0.217 16 A C 2.420 179.999 177.584 -0.007 0.000 1.181 16 A CA 0.916 52.949 52.037 -0.006 0.000 0.623 16 A CB -0.684 18.312 19.000 -0.007 0.000 0.818 16 A HN 0.204 nan 8.150 nan 0.000 0.443 17 L N -0.872 120.344 121.223 -0.011 0.000 2.109 17 L HA -0.067 4.273 4.340 0.000 0.000 0.207 17 L C 2.377 179.240 176.870 -0.012 0.000 1.086 17 L CA 0.822 55.655 54.840 -0.013 0.000 0.760 17 L CB -0.410 41.638 42.059 -0.019 0.000 0.910 17 L HN 0.341 nan 8.230 nan 0.000 0.437 18 I N 0.114 120.675 120.570 -0.015 0.000 2.252 18 I HA -0.220 3.951 4.170 0.000 0.000 0.245 18 I C 2.718 178.832 176.117 -0.005 0.000 1.102 18 I CA 0.999 62.289 61.300 -0.016 0.000 1.385 18 I CB -0.405 37.581 38.000 -0.022 0.000 1.064 18 I HN 0.162 nan 8.210 nan 0.000 0.414 19 A N 0.673 123.493 122.820 -0.001 0.000 2.131 19 A HA -0.117 4.203 4.320 0.000 0.000 0.220 19 A C 2.170 179.758 177.584 0.007 0.000 1.158 19 A CA 1.734 53.774 52.037 0.004 0.000 0.665 19 A CB -1.080 17.922 19.000 0.004 0.000 0.795 19 A HN 0.498 nan 8.150 nan 0.000 0.460 20 G N -1.144 107.659 108.800 0.005 0.000 3.189 20 G HA2 0.423 4.383 3.960 0.000 0.000 0.225 20 G HA3 0.423 4.383 3.960 0.000 0.000 0.225 20 G C 0.300 175.207 174.900 0.012 0.000 1.159 20 G CA -0.333 44.772 45.100 0.009 0.000 0.763 20 G HN 0.365 nan 8.290 nan 0.000 0.549 21 L N 1.790 123.020 121.223 0.011 0.000 2.343 21 L HA 0.386 4.726 4.340 0.000 0.000 0.275 21 L C 0.993 177.876 176.870 0.021 0.000 1.056 21 L CA -0.817 54.032 54.840 0.015 0.000 0.804 21 L CB 1.674 43.738 42.059 0.008 0.000 1.203 21 L HN 0.159 nan 8.230 nan 0.000 0.440 22 S N -0.107 115.608 115.700 0.025 0.000 2.589 22 S HA 0.034 4.504 4.470 0.000 0.000 0.265 22 S C 0.645 175.268 174.600 0.038 0.000 1.342 22 S CA -0.680 57.537 58.200 0.029 0.000 1.005 22 S CB 0.844 64.061 63.200 0.028 0.000 0.909 22 S HN 0.614 nan 8.310 nan 0.000 0.555 23 D N 0.755 121.180 120.400 0.042 0.000 2.123 23 D HA -0.144 4.496 4.640 0.000 0.000 0.196 23 D C 1.736 178.078 176.300 0.069 0.000 0.992 23 D CA 1.717 55.751 54.000 0.057 0.000 0.833 23 D CB -0.326 40.503 40.800 0.049 0.000 0.954 23 D HN 0.784 nan 8.370 nan 0.000 0.455 24 E N 1.211 121.446 120.200 0.058 0.000 2.077 24 E HA -0.167 4.183 4.350 0.000 0.000 0.193 24 E C 1.836 178.477 176.600 0.068 0.000 0.989 24 E CA 1.141 57.580 56.400 0.066 0.000 0.800 24 E CB -0.044 29.689 29.700 0.054 0.000 0.746 24 E HN 0.309 nan 8.360 nan 0.000 0.452 25 E N -0.251 119.981 120.200 0.053 0.000 2.106 25 E HA -0.189 4.162 4.350 0.000 0.000 0.192 25 E C 2.220 178.833 176.600 0.022 0.000 0.984 25 E CA 1.046 57.472 56.400 0.043 0.000 0.806 25 E CB -0.042 29.679 29.700 0.035 0.000 0.750 25 E HN 0.380 nan 8.360 nan 0.000 0.458 26 Q N 0.248 120.063 119.800 0.024 0.000 2.046 26 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 26 Q C 2.274 178.280 176.000 0.010 0.000 0.975 26 Q CA 0.930 56.723 55.803 -0.016 0.000 0.836 26 Q CB -0.122 28.644 28.738 0.048 0.000 0.896 26 Q HN 0.129 nan 8.270 nan 0.000 0.428 27 R N 0.288 120.876 120.500 0.146 0.000 2.096 27 R HA -0.174 4.167 4.340 0.000 0.000 0.240 27 R C 2.086 178.465 176.300 0.132 0.000 1.139 27 R CA 1.646 57.876 56.100 0.218 0.000 0.952 27 R CB -0.130 30.261 30.300 0.152 0.000 0.854 27 R HN 0.106 nan 8.270 nan 0.000 0.436 28 V N 0.754 120.727 119.914 0.098 0.000 2.302 28 V HA -0.176 3.944 4.120 0.000 0.000 0.243 28 V C 2.323 178.473 176.094 0.093 0.000 1.036 28 V CA 1.482 63.858 62.300 0.127 0.000 1.020 28 V CB -0.352 31.565 31.823 0.157 0.000 0.657 28 V HN 0.289 nan 8.190 nan 0.000 0.453 29 L N -0.700 120.536 121.223 0.023 0.000 2.093 29 L HA -0.096 4.244 4.340 0.000 0.000 0.208 29 L C 2.121 178.897 176.870 -0.157 0.000 1.085 29 L CA 1.548 56.371 54.840 -0.028 0.000 0.755 29 L CB -0.277 41.761 42.059 -0.034 0.000 0.904 29 L HN 0.282 nan 8.230 nan 0.000 0.435 30 L N -2.522 118.538 121.223 -0.272 0.000 2.515 30 L HA 0.059 4.399 4.340 0.000 0.000 0.223 30 L C 1.123 177.667 176.870 -0.544 0.000 1.079 30 L CA 0.233 54.802 54.840 -0.452 0.000 0.857 30 L CB -0.008 41.712 42.059 -0.565 0.000 1.050 30 L HN 0.267 nan 8.230 nan 0.000 0.476 31 H N -1.731 117.265 119.070 -0.123 0.000 2.785 31 H HA 0.255 4.811 4.556 0.000 0.000 0.268 31 H C -0.265 175.068 175.328 0.009 0.000 1.153 31 H CA -0.364 55.667 56.048 -0.029 0.000 1.111 31 H CB 0.374 30.144 29.762 0.014 0.000 1.633 31 H HN 0.159 nan 8.280 nan 0.000 0.576 32 H N -1.103 117.905 119.070 -0.104 0.000 2.936 32 H HA -0.119 4.438 4.556 0.000 0.000 0.276 32 H C 0.903 176.018 175.328 -0.354 0.000 1.216 32 H CA 0.533 56.308 56.048 -0.456 0.000 1.132 32 H CB -1.424 28.144 29.762 -0.323 0.000 1.303 32 H HN 0.628 nan 8.280 nan 0.000 0.370 33 G N 0.439 109.227 108.800 -0.021 0.000 2.572 33 G HA2 0.438 4.399 3.960 0.000 0.000 0.261 33 G HA3 0.438 4.399 3.960 0.000 0.000 0.261 33 G C 0.053 175.057 174.900 0.174 0.000 1.197 33 G CA 0.084 45.245 45.100 0.102 0.000 0.870 33 G HN 0.157 nan 8.290 nan 0.000 0.548 34 T N 0.626 115.307 114.554 0.212 0.000 2.829 34 T HA 0.400 4.750 4.350 0.000 0.000 0.280 34 T C 0.157 175.021 174.700 0.273 0.000 0.999 34 T CA -0.558 61.689 62.100 0.245 0.000 0.983 34 T CB 1.601 70.588 68.868 0.200 0.000 0.968 34 T HN 0.738 nan 8.240 nan 0.000 0.446 35 E N 1.899 122.296 120.200 0.328 0.000 2.390 35 E HA 0.525 4.875 4.350 0.000 0.000 0.261 35 E C -0.022 176.801 176.600 0.371 0.000 1.076 35 E CA -0.991 55.589 56.400 0.301 0.000 0.905 35 E CB 0.655 30.511 29.700 0.260 0.000 0.984 35 E HN 0.639 nan 8.360 nan 0.000 0.427 36 A N 3.580 126.508 122.820 0.181 0.000 2.498 36 A HA 0.237 4.557 4.320 0.000 0.000 0.239 36 A C -1.937 175.539 177.584 -0.180 0.000 1.068 36 A CA -1.183 50.902 52.037 0.079 0.000 0.766 36 A CB -0.379 18.643 19.000 0.037 0.000 1.003 36 A HN 0.604 nan 8.150 nan 0.000 0.497 37 P HA 0.139 nan 4.420 nan 0.000 0.267 37 P C -0.263 176.694 177.300 -0.573 0.000 1.200 37 P CA 0.334 62.728 63.100 -1.177 0.000 0.772 37 P CB -0.035 30.994 31.700 -1.117 0.000 0.855 38 F N -1.136 118.492 119.950 -0.537 0.000 3.034 38 F HA -0.230 4.297 4.527 0.000 0.000 0.286 38 F C 1.268 176.944 175.800 -0.206 0.000 0.804 38 F CA 0.451 58.269 58.000 -0.303 0.000 1.161 38 F CB -2.772 36.085 39.000 -0.238 0.000 1.317 38 F HN 0.278 nan 8.300 nan 0.000 0.453 39 C N -0.650 118.586 119.300 -0.106 0.000 3.188 39 C HA 0.504 4.964 4.460 0.000 0.000 0.315 39 C C 1.987 176.945 174.990 -0.052 0.000 1.285 39 C CA 0.057 59.045 59.018 -0.051 0.000 1.729 39 C CB -0.544 27.176 27.740 -0.034 0.000 2.257 39 C HN 0.714 nan 8.230 nan 0.000 0.645 40 G N 0.904 109.661 108.800 -0.072 0.000 2.365 40 G HA2 0.357 4.317 3.960 0.000 0.000 0.249 40 G HA3 0.357 4.317 3.960 0.000 0.000 0.249 40 G C 0.990 175.841 174.900 -0.082 0.000 1.288 40 G CA 0.014 45.085 45.100 -0.047 0.000 0.887 40 G HN 0.146 nan 8.290 nan 0.000 0.524 41 V N 2.820 122.629 119.914 -0.175 0.000 2.282 41 V HA -0.197 3.923 4.120 0.000 0.000 0.249 41 V C 2.116 178.080 176.094 -0.216 0.000 1.057 41 V CA 1.624 63.753 62.300 -0.285 0.000 1.032 41 V CB -0.583 30.919 31.823 -0.535 0.000 0.645 41 V HN 0.672 nan 8.190 nan 0.000 0.447 42 F N -0.910 119.057 119.950 0.030 0.000 2.797 42 F HA 0.173 4.701 4.527 0.001 0.000 0.302 42 F C 1.652 177.426 175.800 -0.043 0.000 1.130 42 F CA -0.362 57.654 58.000 0.027 0.000 1.387 42 F CB -0.747 38.341 39.000 0.147 0.000 1.107 42 F HN 0.069 nan 8.300 nan 0.000 0.577 43 L N 0.354 121.619 121.223 0.069 0.000 2.043 43 L HA -0.213 4.127 4.340 0.000 0.000 0.212 43 L C 1.514 178.363 176.870 -0.035 0.000 1.075 43 L CA 2.082 56.907 54.840 -0.024 0.000 0.752 43 L CB -0.462 41.563 42.059 -0.055 0.000 0.891 43 L HN 0.058 nan 8.230 nan 0.000 0.432 44 D N -1.259 119.143 120.400 0.004 0.000 2.440 44 D HA 0.040 4.681 4.640 0.000 0.000 0.216 44 D C -0.047 176.260 176.300 0.011 0.000 1.150 44 D CA -0.165 53.834 54.000 -0.002 0.000 0.832 44 D CB -0.030 40.772 40.800 0.004 0.000 0.992 44 D HN 0.292 nan 8.370 nan 0.000 0.502 45 N N 1.437 120.160 118.700 0.038 0.000 2.454 45 N HA -0.036 4.704 4.740 0.000 0.000 0.260 45 N C 0.624 176.126 175.510 -0.014 0.000 1.218 45 N CA 0.614 53.668 53.050 0.007 0.000 0.904 45 N CB 0.819 39.307 38.487 0.001 0.000 1.065 45 N HN -0.105 nan 8.380 nan 0.000 0.462 46 K N 2.026 122.417 120.400 -0.015 0.000 2.481 46 K HA 0.303 4.624 4.320 0.000 0.000 0.210 46 K C -0.089 176.540 176.600 0.049 0.000 1.161 46 K CA -0.211 56.092 56.287 0.025 0.000 1.023 46 K CB 0.401 32.920 32.500 0.033 0.000 0.971 46 K HN 0.451 nan 8.250 nan 0.000 0.577 47 L N 2.307 123.544 121.223 0.024 0.000 2.483 47 L HA 0.008 4.348 4.340 0.000 0.000 0.276 47 L C 0.002 177.011 176.870 0.231 0.000 1.213 47 L CA 0.107 55.019 54.840 0.120 0.000 0.843 47 L CB 0.213 42.377 42.059 0.175 0.000 1.107 47 L HN 0.119 nan 8.230 nan 0.000 0.487 48 D N 1.836 122.373 120.400 0.227 0.000 2.389 48 D HA 0.505 5.145 4.640 0.000 0.000 0.247 48 D C 0.439 176.894 176.300 0.258 0.000 1.128 48 D CA 0.451 54.584 54.000 0.220 0.000 0.884 48 D CB 1.619 42.496 40.800 0.129 0.000 1.194 48 D HN 0.744 nan 8.370 nan 0.000 0.441 49 G N -0.177 108.752 108.800 0.215 0.000 2.343 49 G HA2 0.256 4.216 3.960 0.000 0.000 0.289 49 G HA3 0.256 4.216 3.960 0.000 0.000 0.289 49 G C -1.741 173.132 174.900 -0.044 0.000 1.295 49 G CA -0.758 44.291 45.100 -0.085 0.000 0.869 49 G HN 0.354 nan 8.290 nan 0.000 0.522 50 V N 0.642 120.343 119.914 -0.354 0.000 2.448 50 V HA 0.524 4.644 4.120 0.000 0.000 0.295 50 V C -0.928 174.993 176.094 -0.289 0.000 1.025 50 V CA -0.683 61.527 62.300 -0.149 0.000 0.859 50 V CB 1.150 32.922 31.823 -0.085 0.000 0.988 50 V HN 0.583 nan 8.190 nan 0.000 0.431 51 Y N 2.949 123.261 120.300 0.019 0.000 2.336 51 Y HA 0.493 5.043 4.550 -0.000 0.000 0.335 51 Y C 1.133 176.958 175.900 -0.124 0.000 1.046 51 Y CA -0.339 57.748 58.100 -0.022 0.000 1.198 51 Y CB 1.275 39.725 38.460 -0.017 0.000 1.182 51 Y HN 0.741 nan 8.280 nan 0.000 0.502 52 T N -0.725 113.822 114.554 -0.013 0.000 2.950 52 T HA 0.299 4.649 4.350 0.000 0.000 0.288 52 T C -0.282 174.400 174.700 -0.029 0.000 1.035 52 T CA -1.078 60.961 62.100 -0.102 0.000 1.028 52 T CB 1.240 70.026 68.868 -0.137 0.000 1.109 52 T HN 0.788 nan 8.240 nan 0.000 0.514 53 C N 2.683 121.932 119.300 -0.084 0.000 2.633 53 C HA 0.242 4.702 4.460 0.000 0.000 0.415 53 C C 2.162 177.145 174.990 -0.011 0.000 1.393 53 C CA -0.416 58.574 59.018 -0.046 0.000 1.700 53 C CB -0.793 26.887 27.740 -0.099 0.000 2.541 53 C HN 0.985 nan 8.230 nan 0.000 0.603 54 R N 2.530 123.050 120.500 0.032 0.000 2.148 54 R HA -0.076 4.264 4.340 0.000 0.000 0.227 54 R C 1.676 177.986 176.300 0.016 0.000 1.103 54 R CA 1.332 57.462 56.100 0.050 0.000 0.983 54 R CB -0.243 30.108 30.300 0.085 0.000 0.874 54 R HN 0.878 nan 8.270 nan 0.000 0.451 55 L N -0.171 121.047 121.223 -0.008 0.000 2.084 55 L HA -0.100 4.240 4.340 0.000 0.000 0.202 55 L C 2.224 179.076 176.870 -0.030 0.000 1.074 55 L CA 1.617 56.444 54.840 -0.021 0.000 0.757 55 L CB -0.156 41.882 42.059 -0.034 0.000 0.918 55 L HN 0.297 nan 8.230 nan 0.000 0.444 56 C N -2.200 117.071 119.300 -0.047 0.000 3.336 56 C HA 0.657 5.117 4.460 0.000 0.000 0.291 56 C C 1.688 176.636 174.990 -0.070 0.000 1.363 56 C CA -0.102 58.882 59.018 -0.057 0.000 1.737 56 C CB -0.362 27.337 27.740 -0.069 0.000 2.274 56 C HN 0.791 nan 8.230 nan 0.000 0.663 57 G N 1.232 109.987 108.800 -0.075 0.000 2.162 57 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 57 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 57 G C -0.179 174.625 174.900 -0.159 0.000 0.976 57 G CA 0.405 45.451 45.100 -0.090 0.000 0.655 57 G HN 0.921 nan 8.290 nan 0.000 0.533 58 L N 2.145 123.239 121.223 -0.215 0.000 2.477 58 L HA 0.510 4.850 4.340 0.000 0.000 0.272 58 L C -1.738 174.843 176.870 -0.481 0.000 1.157 58 L CA -1.561 53.047 54.840 -0.387 0.000 0.889 58 L CB 0.276 42.079 42.059 -0.427 0.000 1.158 58 L HN -0.088 nan 8.230 nan 0.000 0.473 59 P HA -0.007 nan 4.420 nan 0.000 0.258 59 P C 0.027 176.931 177.300 -0.660 0.000 1.187 59 P CA 0.590 63.180 63.100 -0.849 0.000 0.767 59 P CB 0.433 31.113 31.700 -1.700 0.000 0.770 60 L N 2.288 123.242 121.223 -0.449 0.000 2.445 60 L HA 0.300 4.640 4.340 0.000 0.000 0.207 60 L C 0.303 176.596 176.870 -0.961 0.000 1.053 60 L CA 0.581 55.068 54.840 -0.588 0.000 0.841 60 L CB 0.023 41.830 42.059 -0.421 0.000 1.074 60 L HN 0.226 nan 8.230 nan 0.000 0.479 61 F N -0.793 118.994 119.950 -0.271 0.000 2.601 61 F HA 0.493 5.019 4.527 -0.000 0.000 0.309 61 F C -0.093 175.639 175.800 -0.112 0.000 1.089 61 F CA -0.821 56.905 58.000 -0.456 0.000 0.940 61 F CB 1.539 39.672 39.000 -1.446 0.000 1.273 61 F HN -0.293 nan 8.300 nan 0.000 0.450 62 R N 0.256 120.843 120.500 0.144 0.000 2.474 62 R HA 0.356 4.696 4.340 0.000 0.000 0.295 62 R C 0.975 177.521 176.300 0.409 0.000 0.980 62 R CA -0.110 56.150 56.100 0.267 0.000 0.934 62 R CB 1.698 32.079 30.300 0.136 0.000 1.101 62 R HN 0.869 nan 8.270 nan 0.000 0.469 63 S N 1.394 117.399 115.700 0.509 0.000 2.419 63 S HA -0.165 4.305 4.470 0.000 0.000 0.235 63 S C 1.262 176.048 174.600 0.310 0.000 1.019 63 S CA 1.117 59.642 58.200 0.542 0.000 0.982 63 S CB -0.145 63.328 63.200 0.456 0.000 0.789 63 S HN 0.547 nan 8.310 nan 0.000 0.490 64 N N 2.288 121.122 118.700 0.222 0.000 2.381 64 N HA 0.158 4.898 4.740 0.000 0.000 0.182 64 N C 1.423 176.979 175.510 0.075 0.000 1.025 64 N CA 1.124 54.269 53.050 0.158 0.000 0.888 64 N CB -0.528 38.043 38.487 0.140 0.000 0.965 64 N HN 0.662 nan 8.380 nan 0.000 0.438 65 A N -0.236 122.551 122.820 -0.055 0.000 2.275 65 A HA 0.071 4.391 4.320 0.000 0.000 0.212 65 A C 0.934 178.285 177.584 -0.389 0.000 1.201 65 A CA -0.100 51.513 52.037 -0.708 0.000 0.843 65 A CB 0.003 18.704 19.000 -0.499 0.000 0.873 65 A HN 0.065 nan 8.150 nan 0.000 0.492 66 K N 0.297 120.699 120.400 0.003 0.000 2.185 66 K HA 0.507 4.827 4.320 0.000 0.000 0.271 66 K C -0.815 175.819 176.600 0.056 0.000 1.013 66 K CA -0.357 55.803 56.287 -0.212 0.000 0.943 66 K CB 0.428 32.766 32.500 -0.271 0.000 0.998 66 K HN 0.338 nan 8.250 nan 0.000 0.468 67 F N -0.079 119.744 119.950 -0.211 0.000 2.686 67 F HA 0.320 4.847 4.527 0.001 0.000 0.311 67 F C -1.346 174.392 175.800 -0.104 0.000 1.128 67 F CA -1.544 56.421 58.000 -0.057 0.000 0.946 67 F CB 0.856 39.909 39.000 0.089 0.000 1.336 67 F HN 0.355 nan 8.300 nan 0.000 0.457 68 D N 1.163 121.548 120.400 -0.025 0.000 2.365 68 D HA 0.250 4.891 4.640 0.000 0.000 0.237 68 D C 0.843 177.118 176.300 -0.041 0.000 1.190 68 D CA 0.340 54.273 54.000 -0.112 0.000 0.867 68 D CB 1.438 42.235 40.800 -0.004 0.000 1.050 68 D HN 0.723 nan 8.370 nan 0.000 0.491 69 S N 2.522 118.087 115.700 -0.225 0.000 2.478 69 S HA 0.179 4.649 4.470 0.000 0.000 0.222 69 S C 1.733 176.337 174.600 0.008 0.000 1.008 69 S CA 0.481 58.653 58.200 -0.048 0.000 0.928 69 S CB -0.062 63.049 63.200 -0.148 0.000 0.781 69 S HN 0.849 nan 8.310 nan 0.000 0.518 70 G N 0.999 109.787 108.800 -0.020 0.000 2.143 70 G HA2 -0.305 3.656 3.960 0.000 0.000 0.249 70 G HA3 -0.305 3.656 3.960 0.000 0.000 0.249 70 G C 0.796 175.712 174.900 0.027 0.000 0.981 70 G CA 0.964 46.094 45.100 0.050 0.000 0.665 70 G HN 1.090 nan 8.290 nan 0.000 0.528 71 T N -3.271 111.217 114.554 -0.110 0.000 3.051 71 T HA 0.455 4.806 4.350 0.000 0.000 0.255 71 T C 2.259 176.550 174.700 -0.682 0.000 1.085 71 T CA 1.771 63.777 62.100 -0.156 0.000 1.109 71 T CB 0.493 69.390 68.868 0.049 0.000 0.921 71 T HN 2.137 nan 8.240 nan 0.000 0.488 72 G N -0.170 107.962 108.800 -1.113 0.000 2.192 72 G HA2 -0.114 3.846 3.960 0.000 0.000 0.193 72 G HA3 -0.114 3.846 3.960 0.000 0.000 0.193 72 G C -0.231 173.909 174.900 -1.266 0.000 0.999 72 G CA -0.384 43.496 45.100 -2.034 0.000 0.659 72 G HN 0.448 nan 8.290 nan 0.000 0.503 73 W N 1.061 122.096 121.300 -0.441 0.000 2.785 73 W HA 0.479 5.138 4.660 -0.000 0.000 0.333 73 W C -2.250 174.083 176.519 -0.310 0.000 1.062 73 W CA -2.321 54.855 57.345 -0.282 0.000 1.233 73 W CB 1.559 30.910 29.460 -0.182 0.000 1.413 73 W HN -0.075 nan 8.180 nan 0.000 0.489 74 P HA -0.000 nan 4.420 nan 0.000 0.264 74 P C -0.254 176.752 177.300 -0.490 0.000 1.193 74 P CA 0.631 63.532 63.100 -0.332 0.000 0.763 74 P CB 0.852 32.394 31.700 -0.262 0.000 0.810 75 S N 2.535 117.743 115.700 -0.819 0.000 2.532 75 S HA 0.747 5.218 4.470 0.000 0.000 0.301 75 S C -0.607 173.318 174.600 -1.126 0.000 1.083 75 S CA -0.311 57.390 58.200 -0.831 0.000 1.025 75 S CB 0.787 63.389 63.200 -0.997 0.000 1.056 75 S HN 0.268 nan 8.310 nan 0.000 0.494 76 F N 1.000 120.808 119.950 -0.237 0.000 2.588 76 F HA 0.413 4.940 4.527 -0.000 0.000 0.310 76 F C 0.507 176.549 175.800 0.405 0.000 1.082 76 F CA -1.280 56.696 58.000 -0.041 0.000 0.929 76 F CB 1.161 39.980 39.000 -0.301 0.000 1.254 76 F HN 0.728 nan 8.300 nan 0.000 0.455 77 F N 0.077 120.424 119.950 0.663 0.000 2.727 77 F HA 0.830 5.357 4.527 0.000 0.000 0.302 77 F C 0.241 176.291 175.800 0.416 0.000 1.097 77 F CA -0.094 58.183 58.000 0.462 0.000 1.330 77 F CB 0.087 39.176 39.000 0.148 0.000 1.084 77 F HN 0.381 nan 8.300 nan 0.000 0.578 78 A N 0.943 124.058 122.820 0.493 0.000 2.590 78 A HA 0.552 4.873 4.320 0.000 0.000 0.296 78 A C -3.009 174.639 177.584 0.105 0.000 1.050 78 A CA -1.335 50.907 52.037 0.342 0.000 0.697 78 A CB 0.548 19.764 19.000 0.359 0.000 1.277 78 A HN -0.057 nan 8.150 nan 0.000 0.411 79 P HA 0.168 nan 4.420 nan 0.000 0.274 79 P C 0.446 177.558 177.300 -0.315 0.000 1.246 79 P CA -0.056 62.731 63.100 -0.522 0.000 0.795 79 P CB 0.545 31.902 31.700 -0.570 0.000 1.006 80 Y N 0.191 120.166 120.300 -0.541 0.000 2.193 80 Y HA -0.155 4.396 4.550 0.002 0.000 0.285 80 Y C 0.707 176.363 175.900 -0.407 0.000 1.166 80 Y CA 1.853 59.727 58.100 -0.376 0.000 1.181 80 Y CB 0.316 38.552 38.460 -0.373 0.000 0.976 80 Y HN 0.321 nan 8.280 nan 0.000 0.520 81 D N -1.974 118.221 120.400 -0.341 0.000 2.927 81 D HA 0.123 4.763 4.640 0.000 0.000 0.219 81 D C -2.319 173.804 176.300 -0.296 0.000 1.248 81 D CA -1.609 52.132 54.000 -0.431 0.000 0.861 81 D CB 2.134 42.426 40.800 -0.848 0.000 1.677 81 D HN -0.148 nan 8.370 nan 0.000 0.511 82 P HA -0.110 nan 4.420 nan 0.000 0.218 82 P C 0.926 178.198 177.300 -0.046 0.000 1.146 82 P CA 0.909 63.963 63.100 -0.077 0.000 0.813 82 P CB 0.193 31.873 31.700 -0.034 0.000 0.778 83 A N -1.422 121.377 122.820 -0.035 0.000 2.208 83 A HA -0.068 4.252 4.320 0.000 0.000 0.209 83 A C 1.835 179.496 177.584 0.128 0.000 1.161 83 A CA 0.437 52.505 52.037 0.053 0.000 0.782 83 A CB -1.350 17.703 19.000 0.088 0.000 0.816 83 A HN 0.301 nan 8.150 nan 0.000 0.477 84 H N -1.852 117.140 119.070 -0.131 0.000 2.544 84 H HA 0.244 4.801 4.556 0.001 0.000 0.269 84 H C -0.561 174.636 175.328 -0.218 0.000 0.970 84 H CA 0.150 56.076 56.048 -0.204 0.000 1.219 84 H CB 0.578 30.160 29.762 -0.300 0.000 1.421 84 H HN 0.219 nan 8.280 nan 0.000 0.555 85 V N 1.394 121.270 119.914 -0.064 0.000 2.531 85 V HA 0.275 4.395 4.120 0.000 0.000 0.301 85 V C -0.309 175.775 176.094 -0.017 0.000 1.034 85 V CA -0.778 61.473 62.300 -0.082 0.000 0.865 85 V CB 2.672 34.408 31.823 -0.146 0.000 0.995 85 V HN 0.164 nan 8.190 nan 0.000 0.424 86 R N 2.538 123.034 120.500 -0.008 0.000 2.664 86 R HA 0.581 4.921 4.340 0.000 0.000 0.286 86 R C -0.620 175.690 176.300 0.017 0.000 0.967 86 R CA -0.656 55.449 56.100 0.008 0.000 0.933 86 R CB 1.760 32.062 30.300 0.002 0.000 1.146 86 R HN 0.740 nan 8.270 nan 0.000 0.468 87 E N 3.352 123.564 120.200 0.021 0.000 2.197 87 E HA 0.345 4.695 4.350 0.000 0.000 0.281 87 E C -0.719 175.888 176.600 0.012 0.000 0.995 87 E CA -0.345 56.064 56.400 0.015 0.000 0.808 87 E CB 1.715 31.426 29.700 0.018 0.000 1.093 87 E HN 0.375 nan 8.360 nan 0.000 0.394 88 I N 2.446 123.021 120.570 0.009 0.000 2.533 88 I HA 0.274 4.444 4.170 0.000 0.000 0.290 88 I C -0.085 176.043 176.117 0.018 0.000 1.056 88 I CA -0.881 60.430 61.300 0.017 0.000 1.057 88 I CB 2.028 40.047 38.000 0.031 0.000 1.240 88 I HN 0.322 nan 8.210 nan 0.000 0.423 89 R N 3.678 124.188 120.500 0.018 0.000 2.484 89 R HA 0.043 4.383 4.340 0.000 0.000 0.293 89 R C -0.941 175.375 176.300 0.027 0.000 1.023 89 R CA 0.320 56.433 56.100 0.023 0.000 1.037 89 R CB 0.361 30.670 30.300 0.015 0.000 0.951 89 R HN 0.508 nan 8.270 nan 0.000 0.418 90 D N 2.742 123.174 120.400 0.054 0.000 2.481 90 D HA 0.089 4.730 4.640 0.000 0.000 0.246 90 D C -0.159 176.180 176.300 0.065 0.000 1.109 90 D CA -0.481 53.560 54.000 0.070 0.000 0.845 90 D CB 1.679 42.587 40.800 0.179 0.000 1.160 90 D HN 0.586 nan 8.370 nan 0.000 0.534 91 T N 0.017 114.589 114.554 0.030 0.000 3.243 91 T HA 0.251 4.601 4.350 0.000 0.000 0.264 91 T C 0.496 175.211 174.700 0.025 0.000 1.000 91 T CA -0.503 61.614 62.100 0.029 0.000 0.901 91 T CB -0.496 68.378 68.868 0.010 0.000 1.083 91 T HN 0.228 nan 8.240 nan 0.000 0.559 92 S N 0.548 116.274 115.700 0.044 0.000 2.601 92 S HA 0.413 4.883 4.470 0.000 0.000 0.271 92 S C -0.020 174.669 174.600 0.149 0.000 1.305 92 S CA -0.578 57.629 58.200 0.012 0.000 1.022 92 S CB -0.064 63.120 63.200 -0.027 0.000 0.940 92 S HN 0.490 nan 8.310 nan 0.000 0.525 93 Y N 0.277 120.577 120.300 -0.001 0.000 4.668 93 Y HA -0.207 4.343 4.550 0.000 0.000 0.234 93 Y C 1.541 177.442 175.900 0.001 0.000 1.056 93 Y CA 1.237 59.339 58.100 0.002 0.000 2.025 93 Y CB -1.847 36.615 38.460 0.003 0.000 1.613 93 Y HN 1.634 nan 8.280 nan 0.000 0.653 94 G N -0.600 108.260 108.800 0.099 0.000 2.168 94 G HA2 -0.350 3.610 3.960 0.000 0.000 0.257 94 G HA3 -0.350 3.610 3.960 0.000 0.000 0.257 94 G C 0.250 175.191 174.900 0.070 0.000 0.997 94 G CA 0.685 45.826 45.100 0.067 0.000 0.708 94 G HN 0.462 nan 8.290 nan 0.000 0.520 95 M N -0.908 118.746 119.600 0.090 0.000 2.753 95 M HA 0.645 5.125 4.480 0.000 0.000 0.299 95 M C 0.047 176.382 176.300 0.058 0.000 1.219 95 M CA -0.930 54.410 55.300 0.067 0.000 0.900 95 M CB 2.227 34.866 32.600 0.065 0.000 1.628 95 M HN -0.101 nan 8.290 nan 0.000 0.502 96 V N 1.694 121.637 119.914 0.049 0.000 2.378 96 V HA 0.549 4.669 4.120 0.000 0.000 0.288 96 V C -0.474 175.652 176.094 0.053 0.000 1.016 96 V CA -0.556 61.772 62.300 0.047 0.000 0.840 96 V CB 1.445 33.290 31.823 0.037 0.000 0.994 96 V HN 0.793 nan 8.190 nan 0.000 0.431 97 R N 2.099 122.635 120.500 0.060 0.000 2.855 97 R HA 0.695 5.035 4.340 0.000 0.000 0.266 97 R C -0.977 175.363 176.300 0.067 0.000 1.034 97 R CA -0.892 55.239 56.100 0.051 0.000 0.944 97 R CB 2.259 32.554 30.300 -0.007 0.000 1.219 97 R HN 0.562 nan 8.270 nan 0.000 0.474 98 T N 1.208 115.769 114.554 0.011 0.000 2.770 98 T HA 0.136 4.486 4.350 0.000 0.000 0.297 98 T C -0.383 174.319 174.700 0.003 0.000 0.997 98 T CA -0.491 61.607 62.100 -0.003 0.000 0.949 98 T CB 0.877 69.709 68.868 -0.060 0.000 0.941 98 T HN 0.408 nan 8.240 nan 0.000 0.457 99 E N 3.579 123.774 120.200 -0.007 0.000 2.366 99 E HA 0.319 4.669 4.350 0.000 0.000 0.266 99 E C -0.365 176.156 176.600 -0.133 0.000 1.051 99 E CA -0.588 55.682 56.400 -0.216 0.000 0.884 99 E CB 0.550 30.195 29.700 -0.092 0.000 1.006 99 E HN 0.673 nan 8.360 nan 0.000 0.417 100 I N 1.903 122.364 120.570 -0.181 0.000 2.404 100 I HA 0.474 4.644 4.170 0.000 0.000 0.293 100 I C -0.307 175.759 176.117 -0.085 0.000 0.992 100 I CA -1.064 60.200 61.300 -0.061 0.000 1.149 100 I CB 1.476 39.514 38.000 0.064 0.000 1.315 100 I HN 0.222 nan 8.210 nan 0.000 0.446 101 V N 2.606 122.500 119.914 -0.034 0.000 2.960 101 V HA 0.503 4.624 4.120 0.000 0.000 0.315 101 V C 0.169 176.235 176.094 -0.046 0.000 1.087 101 V CA -0.990 61.287 62.300 -0.038 0.000 0.982 101 V CB 1.375 33.197 31.823 -0.002 0.000 1.039 101 V HN 1.105 nan 8.190 nan 0.000 0.437 102 C N 3.322 122.585 119.300 -0.063 0.000 2.638 102 C HA 0.548 5.008 4.460 0.000 0.000 0.410 102 C C 1.981 176.923 174.990 -0.079 0.000 1.404 102 C CA 0.368 59.332 59.018 -0.090 0.000 1.651 102 C CB -0.370 27.311 27.740 -0.099 0.000 2.495 102 C HN 1.349 nan 8.230 nan 0.000 0.606 103 A N 5.160 127.927 122.820 -0.088 0.000 2.070 103 A HA -0.135 4.185 4.320 0.000 0.000 0.220 103 A C 2.386 179.928 177.584 -0.070 0.000 1.159 103 A CA 1.785 53.784 52.037 -0.063 0.000 0.656 103 A CB -0.388 18.583 19.000 -0.048 0.000 0.800 103 A HN 0.978 nan 8.150 nan 0.000 0.453 104 R N -0.524 119.914 120.500 -0.104 0.000 2.066 104 R HA -0.069 4.271 4.340 0.000 0.000 0.224 104 R C 1.898 178.158 176.300 -0.066 0.000 1.122 104 R CA 1.831 57.875 56.100 -0.092 0.000 0.974 104 R CB -0.327 29.896 30.300 -0.128 0.000 0.871 104 R HN 0.690 nan 8.270 nan 0.000 0.435 105 C N -1.088 118.171 119.300 -0.069 0.000 3.183 105 C HA 0.439 4.900 4.460 0.000 0.000 0.285 105 C C -0.044 174.919 174.990 -0.046 0.000 1.313 105 C CA -0.341 58.645 59.018 -0.054 0.000 1.711 105 C CB 0.424 28.130 27.740 -0.058 0.000 2.135 105 C HN 0.624 nan 8.230 nan 0.000 0.651 106 D N 0.915 121.290 120.400 -0.042 0.000 3.028 106 D HA -0.148 4.492 4.640 0.000 0.000 0.207 106 D C 0.194 176.472 176.300 -0.036 0.000 1.100 106 D CA 1.444 55.428 54.000 -0.026 0.000 0.995 106 D CB -1.628 39.166 40.800 -0.010 0.000 1.108 106 D HN 0.620 nan 8.370 nan 0.000 0.421 107 S N -0.128 115.539 115.700 -0.055 0.000 2.563 107 S HA 0.014 4.484 4.470 0.000 0.000 0.284 107 S C 0.243 174.815 174.600 -0.046 0.000 1.331 107 S CA -0.122 58.039 58.200 -0.065 0.000 1.047 107 S CB 0.792 63.956 63.200 -0.060 0.000 0.859 107 S HN 0.321 nan 8.310 nan 0.000 0.514 108 H N 2.335 121.306 119.070 -0.164 0.000 2.819 108 H HA 0.273 4.829 4.556 0.001 0.000 0.303 108 H C 0.573 175.858 175.328 -0.071 0.000 1.058 108 H CA 0.033 55.998 56.048 -0.138 0.000 1.471 108 H CB 0.116 29.751 29.762 -0.211 0.000 1.480 108 H HN 0.518 nan 8.280 nan 0.000 0.517 109 L N 3.713 124.611 121.223 -0.540 0.000 2.362 109 L HA 0.424 4.764 4.340 0.000 0.000 0.204 109 L C 1.405 177.969 176.870 -0.509 0.000 1.060 109 L CA 0.542 55.170 54.840 -0.353 0.000 0.827 109 L CB 0.021 42.016 42.059 -0.107 0.000 1.027 109 L HN 0.854 nan 8.230 nan 0.000 0.474 110 G N -1.744 106.591 108.800 -0.775 0.000 2.534 110 G HA2 0.146 4.106 3.960 0.000 0.000 0.142 110 G HA3 0.146 4.106 3.960 0.000 0.000 0.142 110 G C -1.634 172.933 174.900 -0.555 0.000 1.178 110 G CA -0.683 44.108 45.100 -0.516 0.000 1.037 110 G HN 0.151 nan 8.290 nan 0.000 0.474 111 H N -2.041 116.889 119.070 -0.233 0.000 2.946 111 H HA 0.736 5.292 4.556 0.000 0.000 0.365 111 H C -0.984 174.052 175.328 -0.487 0.000 1.197 111 H CA -0.425 55.385 56.048 -0.397 0.000 1.131 111 H CB 2.422 31.790 29.762 -0.656 0.000 1.849 111 H HN 0.508 nan 8.280 nan 0.000 0.555 112 V N 2.757 122.397 119.914 -0.457 0.000 2.459 112 V HA 0.505 4.625 4.120 0.000 0.000 0.295 112 V C -1.411 174.325 176.094 -0.595 0.000 1.029 112 V CA -0.396 61.626 62.300 -0.464 0.000 0.874 112 V CB 0.398 31.995 31.823 -0.377 0.000 0.985 112 V HN 0.555 nan 8.190 nan 0.000 0.438 113 F N 6.913 126.829 119.950 -0.056 0.000 2.546 113 F HA 0.602 5.129 4.527 -0.000 0.000 0.320 113 F C -1.632 174.161 175.800 -0.012 0.000 1.076 113 F CA -2.158 55.829 58.000 -0.022 0.000 0.928 113 F CB 2.112 41.104 39.000 -0.013 0.000 1.189 113 F HN 0.352 nan 8.300 nan 0.000 0.465 114 P HA 0.043 nan 4.420 nan 0.000 0.255 114 P C -0.247 177.113 177.300 0.101 0.000 1.427 114 P CA 0.402 63.566 63.100 0.106 0.000 0.863 114 P CB -0.266 31.481 31.700 0.080 0.000 1.444 115 D N -1.872 118.608 120.400 0.133 0.000 2.402 115 D HA 0.170 4.810 4.640 0.000 0.000 0.216 115 D C 1.070 177.434 176.300 0.106 0.000 1.128 115 D CA -0.522 53.535 54.000 0.094 0.000 0.833 115 D CB -0.384 40.457 40.800 0.069 0.000 0.971 115 D HN -0.047 nan 8.370 nan 0.000 0.503 116 G N 0.976 109.854 108.800 0.129 0.000 2.616 116 G HA2 0.453 4.413 3.960 0.000 0.000 0.268 116 G HA3 0.453 4.413 3.960 0.000 0.000 0.268 116 G C -2.173 172.715 174.900 -0.021 0.000 1.213 116 G CA -1.025 44.148 45.100 0.122 0.000 0.926 116 G HN 0.064 nan 8.290 nan 0.000 0.523 117 P HA 0.338 nan 4.420 nan 0.000 0.293 117 P C -2.709 174.467 177.300 -0.206 0.000 1.304 117 P CA -1.496 61.461 63.100 -0.238 0.000 0.767 117 P CB 0.111 31.546 31.700 -0.441 0.000 1.247 118 P HA 0.057 nan 4.420 nan 0.000 0.267 118 P C -1.774 175.288 177.300 -0.397 0.000 1.201 118 P CA -0.409 62.547 63.100 -0.239 0.000 0.775 118 P CB -0.795 30.768 31.700 -0.228 0.000 0.854 119 P HA 0.021 nan 4.420 nan 0.000 0.245 119 P C 0.611 177.894 177.300 -0.029 0.000 1.199 119 P CA 0.927 63.966 63.100 -0.102 0.000 0.807 119 P CB 0.101 31.770 31.700 -0.052 0.000 1.002 120 T N -6.159 108.404 114.554 0.016 0.000 3.091 120 T HA 0.457 4.807 4.350 0.000 0.000 0.277 120 T C 1.359 176.083 174.700 0.040 0.000 0.996 120 T CA 0.372 62.497 62.100 0.042 0.000 0.897 120 T CB -0.451 68.467 68.868 0.084 0.000 1.109 120 T HN 0.150 nan 8.240 nan 0.000 0.534 121 G N 1.355 110.169 108.800 0.022 0.000 2.168 121 G HA2 -0.242 3.719 3.960 0.000 0.000 0.263 121 G HA3 -0.242 3.719 3.960 0.000 0.000 0.263 121 G C -0.279 174.660 174.900 0.064 0.000 0.977 121 G CA 0.200 45.315 45.100 0.025 0.000 0.659 121 G HN 0.665 nan 8.290 nan 0.000 0.533 122 E N -0.087 120.173 120.200 0.101 0.000 2.191 122 E HA 0.523 4.874 4.350 0.000 0.000 0.278 122 E C 0.264 176.975 176.600 0.184 0.000 0.972 122 E CA -0.784 55.673 56.400 0.095 0.000 0.804 122 E CB 1.191 30.922 29.700 0.052 0.000 1.110 122 E HN 0.209 nan 8.360 nan 0.000 0.394 123 R N 2.987 123.588 120.500 0.168 0.000 2.343 123 R HA 0.199 4.540 4.340 0.000 0.000 0.320 123 R C -0.970 175.398 176.300 0.114 0.000 0.956 123 R CA -0.567 55.715 56.100 0.304 0.000 0.836 123 R CB 0.666 31.200 30.300 0.390 0.000 1.151 123 R HN 0.643 nan 8.270 nan 0.000 0.450 124 H N 1.942 121.148 119.070 0.227 0.000 2.705 124 H HA 0.094 4.650 4.556 0.000 0.000 0.291 124 H C -0.430 174.894 175.328 -0.007 0.000 1.085 124 H CA -0.021 56.083 56.048 0.092 0.000 1.357 124 H CB 1.661 31.466 29.762 0.071 0.000 1.419 124 H HN 0.349 nan 8.280 nan 0.000 0.462 125 S N 5.173 120.934 115.700 0.101 0.000 2.422 125 S HA 0.290 4.760 4.470 0.000 0.000 0.298 125 S C -0.191 174.386 174.600 -0.038 0.000 1.118 125 S CA -0.772 57.467 58.200 0.064 0.000 1.083 125 S CB -0.026 63.313 63.200 0.232 0.000 0.971 125 S HN 0.365 nan 8.310 nan 0.000 0.478 126 L N 4.413 125.610 121.223 -0.043 0.000 2.333 126 L HA 0.541 4.881 4.340 0.000 0.000 0.269 126 L C 0.028 176.931 176.870 0.055 0.000 1.010 126 L CA -0.671 54.145 54.840 -0.038 0.000 0.818 126 L CB 1.815 43.851 42.059 -0.038 0.000 1.306 126 L HN 0.603 nan 8.230 nan 0.000 0.430 127 N N 0.920 119.651 118.700 0.053 0.000 2.422 127 N HA 0.129 4.869 4.740 0.000 0.000 0.264 127 N C 0.829 176.449 175.510 0.183 0.000 1.063 127 N CA -0.143 53.007 53.050 0.168 0.000 0.959 127 N CB 1.683 40.253 38.487 0.138 0.000 1.087 127 N HN 0.471 nan 8.380 nan 0.000 0.483 128 S N 1.339 117.170 115.700 0.218 0.000 2.374 128 S HA -0.132 4.338 4.470 0.000 0.000 0.227 128 S C 2.098 176.849 174.600 0.251 0.000 1.037 128 S CA 0.811 59.184 58.200 0.287 0.000 1.024 128 S CB -0.040 63.251 63.200 0.152 0.000 0.861 128 S HN 0.435 nan 8.310 nan 0.000 0.456 129 V N 1.647 121.651 119.914 0.151 0.000 2.453 129 V HA -0.198 3.922 4.120 0.000 0.000 0.252 129 V C 2.194 178.370 176.094 0.137 0.000 1.068 129 V CA 1.923 64.294 62.300 0.118 0.000 1.070 129 V CB -0.699 31.185 31.823 0.101 0.000 0.664 129 V HN 0.462 nan 8.190 nan 0.000 0.461 130 S N -0.845 114.938 115.700 0.140 0.000 2.561 130 S HA 0.196 4.666 4.470 0.000 0.000 0.225 130 S C 0.552 175.238 174.600 0.144 0.000 0.977 130 S CA 0.413 58.677 58.200 0.106 0.000 0.926 130 S CB -0.153 63.077 63.200 0.049 0.000 0.769 130 S HN 0.368 nan 8.310 nan 0.000 0.533 131 L N 0.600 121.974 121.223 0.252 0.000 2.333 131 L HA 0.786 5.126 4.340 0.000 0.000 0.269 131 L C -0.251 176.893 176.870 0.457 0.000 1.010 131 L CA -0.845 54.186 54.840 0.318 0.000 0.818 131 L CB 1.770 44.051 42.059 0.369 0.000 1.306 131 L HN 0.019 nan 8.230 nan 0.000 0.430 132 A N 1.473 124.473 122.820 0.299 0.000 2.384 132 A HA 0.799 5.119 4.320 0.000 0.000 0.312 132 A C -1.671 175.952 177.584 0.065 0.000 1.113 132 A CA -0.371 51.849 52.037 0.305 0.000 0.779 132 A CB 1.680 20.789 19.000 0.182 0.000 1.307 132 A HN 0.501 nan 8.150 nan 0.000 0.436 133 F N 0.649 120.486 119.950 -0.188 0.000 2.520 133 F HA 0.694 5.221 4.527 -0.000 0.000 0.322 133 F C -0.269 175.389 175.800 -0.237 0.000 1.103 133 F CA -0.058 57.653 58.000 -0.481 0.000 0.926 133 F CB 2.360 40.870 39.000 -0.817 0.000 1.154 133 F HN 0.451 nan 8.300 nan 0.000 0.453 134 T N 5.127 119.041 114.554 -1.066 0.000 2.841 134 T HA 0.263 4.613 4.350 0.000 0.000 0.285 134 T C -0.766 173.278 174.700 -1.094 0.000 0.991 134 T CA -0.713 60.919 62.100 -0.780 0.000 0.966 134 T CB 1.315 69.941 68.868 -0.404 0.000 0.962 134 T HN 0.540 nan 8.240 nan 0.000 0.438 135 E N 2.088 121.866 120.200 -0.705 0.000 2.398 135 E HA 0.045 4.395 4.350 0.000 0.000 0.263 135 E C -0.336 176.110 176.600 -0.258 0.000 1.046 135 E CA -0.545 55.593 56.400 -0.437 0.000 0.908 135 E CB 0.548 30.164 29.700 -0.140 0.000 0.963 135 E HN 0.474 nan 8.360 nan 0.000 0.431 136 D N 1.085 121.398 120.400 -0.144 0.000 2.520 136 D HA 0.021 4.661 4.640 0.000 0.000 0.243 136 D C 1.036 177.309 176.300 -0.046 0.000 1.160 136 D CA 1.477 55.440 54.000 -0.063 0.000 0.877 136 D CB 0.749 41.548 40.800 -0.002 0.000 1.150 136 D HN 0.756 nan 8.370 nan 0.000 0.494 137 G N 2.718 111.494 108.800 -0.040 0.000 2.284 137 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 137 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 137 G C 0.446 175.324 174.900 -0.037 0.000 1.009 137 G CA -0.409 44.675 45.100 -0.027 0.000 0.625 137 G HN 0.470 nan 8.290 nan 0.000 0.501 138 Q N 1.504 121.267 119.800 -0.062 0.000 2.443 138 Q HA 0.434 4.774 4.340 0.000 0.000 0.232 138 Q C -2.306 173.659 176.000 -0.059 0.000 1.026 138 Q CA -1.461 54.304 55.803 -0.063 0.000 0.924 138 Q CB -0.027 28.658 28.738 -0.088 0.000 1.256 138 Q HN 0.306 nan 8.270 nan 0.000 0.519 139 P HA 0.091 nan 4.420 nan 0.000 0.271 139 P C -0.358 176.909 177.300 -0.055 0.000 1.216 139 P CA 0.019 63.094 63.100 -0.041 0.000 0.776 139 P CB 0.404 32.084 31.700 -0.032 0.000 0.881 140 L N 5.713 126.910 121.223 -0.042 0.000 2.439 140 L HA 0.136 4.476 4.340 0.000 0.000 0.269 140 L C -0.562 176.284 176.870 -0.040 0.000 1.179 140 L CA -1.347 53.464 54.840 -0.048 0.000 0.828 140 L CB 0.235 42.288 42.059 -0.010 0.000 1.106 140 L HN 0.391 nan 8.230 nan 0.000 0.467 141 P HA -0.215 nan 4.420 nan 0.000 0.216 141 P C 0.358 177.644 177.300 -0.024 0.000 1.150 141 P CA 0.953 64.033 63.100 -0.033 0.000 0.837 141 P CB -0.089 31.592 31.700 -0.032 0.000 0.786 142 N N -0.026 118.659 118.700 -0.024 0.000 2.689 142 N HA -0.131 4.609 4.740 0.000 0.000 0.263 142 N C -1.344 174.155 175.510 -0.018 0.000 0.987 142 N CA 0.566 53.606 53.050 -0.016 0.000 0.782 142 N CB -0.798 37.682 38.487 -0.011 0.000 0.903 142 N HN 0.232 nan 8.380 nan 0.000 0.547 143 P HA -0.125 nan 4.420 nan 0.000 0.222 143 P C 1.421 178.711 177.300 -0.017 0.000 1.147 143 P CA 0.847 63.937 63.100 -0.017 0.000 0.790 143 P CB 0.196 31.886 31.700 -0.017 0.000 0.780 144 L N -1.666 119.546 121.223 -0.019 0.000 2.558 144 L HA 0.150 4.490 4.340 0.000 0.000 0.225 144 L C 0.989 177.848 176.870 -0.017 0.000 1.128 144 L CA 0.205 55.033 54.840 -0.019 0.000 0.868 144 L CB -0.704 41.342 42.059 -0.022 0.000 1.006 144 L HN -0.041 nan 8.230 nan 0.000 0.454 145 Q N 1.020 120.810 119.800 -0.017 0.000 2.470 145 Q HA -0.169 4.171 4.340 0.000 0.000 0.294 145 Q C -0.270 175.717 176.000 -0.021 0.000 1.356 145 Q CA 0.267 56.059 55.803 -0.019 0.000 0.805 145 Q CB -0.327 28.401 28.738 -0.017 0.000 1.157 145 Q HN 0.300 nan 8.270 nan 0.000 0.431 146 R N -0.544 119.943 120.500 -0.021 0.000 2.553 146 R HA 0.720 5.060 4.340 0.000 0.000 0.263 146 R C 0.477 176.751 176.300 -0.044 0.000 1.066 146 R CA 0.506 56.591 56.100 -0.025 0.000 1.135 146 R CB 0.805 31.098 30.300 -0.012 0.000 1.148 146 R HN 0.326 nan 8.270 nan 0.000 0.558 147 A N 0.041 122.828 122.820 -0.055 0.000 2.710 147 A HA 0.663 4.983 4.320 0.000 0.000 0.253 147 A C 0.664 178.163 177.584 -0.141 0.000 1.658 147 A CA 0.372 52.361 52.037 -0.080 0.000 0.851 147 A CB -0.631 18.332 19.000 -0.062 0.000 1.658 147 A HN 0.788 nan 8.150 nan 0.000 0.585 148 G N -1.998 106.710 108.800 -0.153 0.000 2.552 148 G HA2 0.148 4.108 3.960 0.000 0.000 0.265 148 G HA3 0.148 4.108 3.960 0.000 0.000 0.265 148 G C 1.097 175.795 174.900 -0.336 0.000 1.234 148 G CA 1.221 46.182 45.100 -0.232 0.000 0.944 148 G HN 2.070 nan 8.290 nan 0.000 0.568 149 A N -0.413 122.059 122.820 -0.580 0.000 2.216 149 A HA 0.234 4.555 4.320 0.000 0.000 0.214 149 A C 1.988 179.214 177.584 -0.598 0.000 1.160 149 A CA 2.142 53.820 52.037 -0.599 0.000 0.725 149 A CB -0.373 18.240 19.000 -0.645 0.000 0.784 149 A HN 0.806 nan 8.150 nan 0.000 0.472 150 E N -0.204 119.628 120.200 -0.614 0.000 2.274 150 E HA -0.120 4.230 4.350 0.000 0.000 0.194 150 E C 1.780 178.329 176.600 -0.084 0.000 0.996 150 E CA 1.348 57.644 56.400 -0.174 0.000 0.840 150 E CB -0.009 29.674 29.700 -0.029 0.000 0.772 150 E HN 0.734 nan 8.360 nan 0.000 0.491 151 T N -2.048 112.435 114.554 -0.118 0.000 3.148 151 T HA 0.076 4.426 4.350 0.000 0.000 0.253 151 T C 0.700 175.364 174.700 -0.059 0.000 1.134 151 T CA -0.081 61.976 62.100 -0.072 0.000 1.051 151 T CB 0.165 68.991 68.868 -0.070 0.000 0.959 151 T HN -0.013 nan 8.240 nan 0.000 0.525 152 Q N 1.809 121.568 119.800 -0.067 0.000 2.241 152 Q HA 0.466 4.807 4.340 0.000 0.000 0.262 152 Q C -2.527 173.466 176.000 -0.012 0.000 1.014 152 Q CA -2.809 52.969 55.803 -0.042 0.000 0.885 152 Q CB 1.259 29.966 28.738 -0.052 0.000 1.311 152 Q HN 0.179 nan 8.270 nan 0.000 0.461 153 P HA -0.044 nan 4.420 nan 0.000 0.270 153 P C -0.957 176.358 177.300 0.026 0.000 1.227 153 P CA 0.107 63.206 63.100 -0.002 0.000 0.788 153 P CB 0.396 32.092 31.700 -0.006 0.000 0.926 154 A N 0.000 122.823 122.820 0.005 0.000 2.254 154 A HA 0.000 4.320 4.320 0.000 0.000 0.244 154 A CA 0.000 52.053 52.037 0.026 0.000 0.836 154 A CB 0.000 18.954 19.000 -0.076 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486