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 2az3_1_C DATA FIRST_RESID 4 DATA SEQUENCE HDERTFVMVK PDGVQRGLIG DIVTRLETKG LKMVGGKFMR IDEELAHEHY DATA SEQUENCE AEHEDKPFFD GLVSFITSGP VFAMVWEGAD ATRQVRQLMG ATDAQDAAPG DATA SEQUENCE TIRGDYGNDL GHNLIHGSDH EDEGANEREI ALFFDDDELV DWDRDASAWV DATA SEQUENCE YED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.257 175.328 -0.119 0.000 0.993 4 H CA 0.000 55.945 56.048 -0.172 0.000 1.023 4 H CB 0.000 29.687 29.762 -0.125 0.000 1.292 5 D N 0.900 121.221 120.400 -0.131 0.000 2.352 5 D HA -0.021 4.628 4.640 0.014 0.000 0.232 5 D C 0.134 176.268 176.300 -0.277 0.000 1.055 5 D CA 0.369 54.250 54.000 -0.198 0.000 0.891 5 D CB 0.087 40.788 40.800 -0.166 0.000 0.897 5 D HN 0.331 nan 8.370 nan 0.000 0.529 6 E N 1.485 121.453 120.200 -0.386 0.000 2.498 6 E HA -0.014 4.345 4.350 0.014 0.000 0.252 6 E C -0.282 176.281 176.600 -0.060 0.000 1.025 6 E CA 0.129 56.394 56.400 -0.224 0.000 0.938 6 E CB 0.323 29.980 29.700 -0.072 0.000 0.947 6 E HN 0.091 nan 8.360 nan 0.000 0.478 7 R N 2.993 123.472 120.500 -0.034 0.000 2.803 7 R HA 0.538 4.887 4.340 0.014 0.000 0.276 7 R C -0.600 175.740 176.300 0.066 0.000 0.978 7 R CA -0.933 55.180 56.100 0.022 0.000 0.939 7 R CB 2.223 32.521 30.300 -0.002 0.000 1.179 7 R HN 0.450 nan 8.270 nan 0.000 0.472 8 T N 0.668 115.288 114.554 0.110 0.000 2.896 8 T HA 0.494 4.852 4.350 0.014 0.000 0.297 8 T C -1.720 173.096 174.700 0.192 0.000 1.108 8 T CA -0.630 61.557 62.100 0.146 0.000 1.004 8 T CB 1.097 70.034 68.868 0.115 0.000 1.159 8 T HN 0.375 nan 8.240 nan 0.000 0.499 9 F N 4.015 124.014 119.950 0.081 0.000 2.408 9 F HA 0.745 5.283 4.527 0.018 0.000 0.344 9 F C -1.127 174.732 175.800 0.098 0.000 1.112 9 F CA -0.467 57.577 58.000 0.074 0.000 1.096 9 F CB 0.937 39.995 39.000 0.097 0.000 1.129 9 F HN 0.338 nan 8.300 nan 0.000 0.486 10 V N 7.581 127.002 119.914 -0.822 0.000 2.760 10 V HA 0.481 4.610 4.120 0.014 0.000 0.309 10 V C -0.808 174.814 176.094 -0.787 0.000 1.077 10 V CA -0.855 61.110 62.300 -0.559 0.000 0.910 10 V CB 1.916 33.678 31.823 -0.101 0.000 1.008 10 V HN 0.889 nan 8.190 nan 0.000 0.424 11 M N 4.399 123.715 119.600 -0.474 0.000 2.165 11 M HA 0.592 5.081 4.480 0.014 0.000 0.283 11 M C -1.473 174.798 176.300 -0.048 0.000 0.978 11 M CA -0.439 54.674 55.300 -0.311 0.000 0.948 11 M CB 1.755 34.185 32.600 -0.284 0.000 1.599 11 M HN 0.453 nan 8.290 nan 0.000 0.450 12 V N 5.836 125.775 119.914 0.041 0.000 2.479 12 V HA 0.208 4.337 4.120 0.014 0.000 0.281 12 V C 0.399 176.524 176.094 0.052 0.000 1.031 12 V CA -0.099 62.259 62.300 0.096 0.000 1.038 12 V CB 0.431 32.361 31.823 0.179 0.000 0.981 12 V HN 0.822 nan 8.190 nan 0.000 0.478 13 K N 5.771 126.203 120.400 0.053 0.000 2.117 13 K HA 0.293 4.622 4.320 0.014 0.000 0.240 13 K C -1.638 174.931 176.600 -0.052 0.000 1.031 13 K CA -1.505 54.771 56.287 -0.018 0.000 0.909 13 K CB 0.299 32.851 32.500 0.086 0.000 1.097 13 K HN 0.257 nan 8.250 nan 0.000 0.492 14 P HA -0.184 nan 4.420 nan 0.000 0.218 14 P C 0.457 177.782 177.300 0.042 0.000 1.149 14 P CA 1.303 64.311 63.100 -0.152 0.000 0.817 14 P CB 0.065 31.557 31.700 -0.345 0.000 0.785 15 D N -0.707 119.802 120.400 0.181 0.000 2.144 15 D HA -0.107 4.542 4.640 0.014 0.000 0.200 15 D C 2.186 178.565 176.300 0.132 0.000 0.978 15 D CA 1.753 55.882 54.000 0.215 0.000 0.833 15 D CB -1.593 39.372 40.800 0.275 0.000 0.961 15 D HN 0.137 nan 8.370 nan 0.000 0.470 16 G N 0.716 109.580 108.800 0.107 0.000 2.402 16 G HA2 -0.158 3.811 3.960 0.014 0.000 0.216 16 G HA3 -0.158 3.811 3.960 0.014 0.000 0.216 16 G C 1.903 176.828 174.900 0.043 0.000 1.162 16 G CA 1.021 46.151 45.100 0.049 0.000 0.777 16 G HN 0.290 nan 8.290 nan 0.000 0.539 17 V N 0.546 120.505 119.914 0.074 0.000 2.295 17 V HA -0.206 3.923 4.120 0.014 0.000 0.246 17 V C 2.971 179.118 176.094 0.088 0.000 1.049 17 V CA 1.948 64.310 62.300 0.104 0.000 1.024 17 V CB -0.370 31.528 31.823 0.125 0.000 0.648 17 V HN 0.358 nan 8.190 nan 0.000 0.447 18 Q N -0.276 119.573 119.800 0.082 0.000 2.172 18 Q HA -0.095 4.254 4.340 0.014 0.000 0.200 18 Q C 2.221 178.257 176.000 0.059 0.000 0.964 18 Q CA 1.033 56.882 55.803 0.078 0.000 0.855 18 Q CB -0.158 28.635 28.738 0.092 0.000 0.918 18 Q HN 0.596 nan 8.270 nan 0.000 0.444 19 R N -0.423 120.107 120.500 0.050 0.000 2.313 19 R HA 0.081 4.430 4.340 0.014 0.000 0.199 19 R C 0.815 177.112 176.300 -0.004 0.000 0.958 19 R CA 0.510 56.627 56.100 0.029 0.000 1.047 19 R CB 0.261 30.581 30.300 0.032 0.000 0.955 19 R HN 0.318 nan 8.270 nan 0.000 0.481 20 G N 1.019 109.815 108.800 -0.007 0.000 2.149 20 G HA2 -0.237 3.732 3.960 0.014 0.000 0.235 20 G HA3 -0.237 3.732 3.960 0.014 0.000 0.235 20 G C 0.301 175.160 174.900 -0.068 0.000 1.018 20 G CA -0.235 44.849 45.100 -0.028 0.000 0.728 20 G HN 0.312 nan 8.290 nan 0.000 0.508 21 L N -0.055 121.111 121.223 -0.095 0.000 2.769 21 L HA 0.385 4.733 4.340 0.014 0.000 0.240 21 L C 2.517 179.319 176.870 -0.114 0.000 1.163 21 L CA -0.446 54.286 54.840 -0.179 0.000 0.962 21 L CB -0.106 41.752 42.059 -0.335 0.000 1.258 21 L HN 0.316 nan 8.230 nan 0.000 0.513 22 I N 0.586 121.120 120.570 -0.060 0.000 2.151 22 I HA -0.253 3.926 4.170 0.014 0.000 0.243 22 I C 2.536 178.628 176.117 -0.042 0.000 1.080 22 I CA 1.896 63.172 61.300 -0.041 0.000 1.339 22 I CB -0.674 37.254 38.000 -0.121 0.000 1.039 22 I HN 0.390 nan 8.210 nan 0.000 0.409 23 G N 0.537 109.298 108.800 -0.065 0.000 2.402 23 G HA2 -0.200 3.769 3.960 0.014 0.000 0.216 23 G HA3 -0.200 3.769 3.960 0.014 0.000 0.216 23 G C 1.275 176.175 174.900 0.000 0.000 1.162 23 G CA 0.738 45.818 45.100 -0.033 0.000 0.777 23 G HN 0.336 nan 8.290 nan 0.000 0.539 24 D N 0.664 121.049 120.400 -0.024 0.000 2.144 24 D HA -0.078 4.571 4.640 0.014 0.000 0.199 24 D C 2.479 178.796 176.300 0.027 0.000 0.984 24 D CA 0.604 54.610 54.000 0.011 0.000 0.834 24 D CB 0.021 40.817 40.800 -0.006 0.000 0.955 24 D HN 0.357 nan 8.370 nan 0.000 0.465 25 I N 0.770 121.340 120.570 0.001 0.000 2.252 25 I HA -0.212 3.967 4.170 0.014 0.000 0.245 25 I C 2.501 178.639 176.117 0.034 0.000 1.102 25 I CA 0.531 61.843 61.300 0.020 0.000 1.385 25 I CB -0.033 37.983 38.000 0.028 0.000 1.064 25 I HN -0.155 nan 8.210 nan 0.000 0.414 26 V N 0.227 120.212 119.914 0.118 0.000 2.332 26 V HA -0.304 3.825 4.120 0.014 0.000 0.248 26 V C 2.456 178.637 176.094 0.145 0.000 1.055 26 V CA 2.437 64.876 62.300 0.231 0.000 1.038 26 V CB -1.095 30.905 31.823 0.296 0.000 0.651 26 V HN 0.466 nan 8.190 nan 0.000 0.450 27 T N -0.468 114.139 114.554 0.088 0.000 2.746 27 T HA -0.193 4.166 4.350 0.014 0.000 0.267 27 T C 2.091 176.802 174.700 0.019 0.000 1.039 27 T CA 1.542 63.681 62.100 0.066 0.000 1.142 27 T CB -0.248 68.652 68.868 0.053 0.000 0.866 27 T HN 0.405 nan 8.240 nan 0.000 0.444 28 R N 0.378 120.874 120.500 -0.006 0.000 2.096 28 R HA -0.053 4.296 4.340 0.014 0.000 0.240 28 R C 2.388 178.602 176.300 -0.142 0.000 1.139 28 R CA 1.327 57.396 56.100 -0.051 0.000 0.952 28 R CB -0.516 29.763 30.300 -0.035 0.000 0.854 28 R HN 0.363 nan 8.270 nan 0.000 0.436 29 L N -0.056 121.001 121.223 -0.278 0.000 2.131 29 L HA -0.095 4.254 4.340 0.014 0.000 0.206 29 L C 2.213 178.876 176.870 -0.345 0.000 1.087 29 L CA 1.149 55.642 54.840 -0.577 0.000 0.767 29 L CB -0.277 40.930 42.059 -1.421 0.000 0.917 29 L HN 0.178 nan 8.230 nan 0.000 0.441 30 E N -0.536 119.626 120.200 -0.062 0.000 2.110 30 E HA -0.202 4.157 4.350 0.014 0.000 0.193 30 E C 2.086 178.733 176.600 0.078 0.000 0.988 30 E CA 1.614 58.114 56.400 0.167 0.000 0.804 30 E CB 0.003 29.841 29.700 0.231 0.000 0.745 30 E HN 0.305 nan 8.360 nan 0.000 0.458 31 T N 0.214 114.781 114.554 0.022 0.000 2.951 31 T HA -0.097 4.262 4.350 0.014 0.000 0.268 31 T C 1.647 176.335 174.700 -0.020 0.000 1.073 31 T CA 0.958 63.062 62.100 0.007 0.000 1.134 31 T CB 0.014 68.882 68.868 0.000 0.000 0.884 31 T HN -0.098 nan 8.240 nan 0.000 0.479 32 K N 0.699 121.070 120.400 -0.047 0.000 2.439 32 K HA 0.112 4.440 4.320 0.014 0.000 0.197 32 K C 1.223 177.793 176.600 -0.050 0.000 1.041 32 K CA 0.890 57.141 56.287 -0.061 0.000 0.970 32 K CB -0.442 31.999 32.500 -0.097 0.000 0.773 32 K HN 0.326 nan 8.250 nan 0.000 0.479 33 G N -0.068 108.724 108.800 -0.014 0.000 2.131 33 G HA2 -0.221 3.747 3.960 0.014 0.000 0.223 33 G HA3 -0.221 3.747 3.960 0.014 0.000 0.223 33 G C -0.261 174.684 174.900 0.076 0.000 0.990 33 G CA 0.198 45.294 45.100 -0.006 0.000 0.671 33 G HN 0.198 nan 8.290 nan 0.000 0.521 34 L N -0.062 121.241 121.223 0.133 0.000 2.379 34 L HA 0.587 4.936 4.340 0.014 0.000 0.269 34 L C 0.732 177.878 176.870 0.460 0.000 1.084 34 L CA -0.790 54.204 54.840 0.256 0.000 0.802 34 L CB 1.423 43.585 42.059 0.171 0.000 1.175 34 L HN 0.140 nan 8.230 nan 0.000 0.448 35 K N 3.062 123.698 120.400 0.393 0.000 2.265 35 K HA 0.355 4.683 4.320 0.014 0.000 0.267 35 K C -0.555 176.154 176.600 0.181 0.000 0.994 35 K CA -0.551 55.873 56.287 0.229 0.000 0.860 35 K CB 1.230 33.660 32.500 -0.117 0.000 1.099 35 K HN 0.543 nan 8.250 nan 0.000 0.448 36 M N 5.732 125.305 119.600 -0.045 0.000 2.268 36 M HA -0.011 4.478 4.480 0.014 0.000 0.349 36 M C 0.505 176.785 176.300 -0.034 0.000 1.485 36 M CA 0.067 55.003 55.300 -0.607 0.000 1.094 36 M CB 0.747 32.943 32.600 -0.675 0.000 1.843 36 M HN 0.671 nan 8.290 nan 0.000 0.460 37 V N 1.782 121.598 119.914 -0.163 0.000 3.604 37 V HA 0.579 4.708 4.120 0.014 0.000 0.277 37 V C 0.403 176.391 176.094 -0.176 0.000 1.399 37 V CA 0.427 62.727 62.300 -0.001 0.000 1.034 37 V CB -0.040 31.797 31.823 0.024 0.000 0.824 37 V HN 0.832 nan 8.190 nan 0.000 0.439 38 G N -1.169 107.404 108.800 -0.378 0.000 2.696 38 G HA2 0.714 4.683 3.960 0.014 0.000 0.295 38 G HA3 0.714 4.683 3.960 0.014 0.000 0.295 38 G C -0.699 173.990 174.900 -0.351 0.000 1.398 38 G CA -0.432 44.404 45.100 -0.439 0.000 0.920 38 G HN 1.002 nan 8.290 nan 0.000 0.492 39 G N 0.040 108.847 108.800 0.011 0.000 2.682 39 G HA2 0.554 4.522 3.960 0.014 0.000 0.300 39 G HA3 0.554 4.522 3.960 0.014 0.000 0.300 39 G C -1.769 173.192 174.900 0.101 0.000 1.396 39 G CA -0.771 44.298 45.100 -0.052 0.000 1.104 39 G HN 0.554 nan 8.290 nan 0.000 0.587 40 K N 1.147 121.494 120.400 -0.089 0.000 2.588 40 K HA 0.449 4.777 4.320 0.014 0.000 0.250 40 K C -1.440 175.262 176.600 0.170 0.000 0.972 40 K CA -0.596 55.734 56.287 0.072 0.000 0.821 40 K CB 2.086 34.532 32.500 -0.090 0.000 1.249 40 K HN 0.415 nan 8.250 nan 0.000 0.442 41 F N 5.557 125.691 119.950 0.308 0.000 2.438 41 F HA 0.559 5.094 4.527 0.013 0.000 0.356 41 F C -0.158 175.712 175.800 0.117 0.000 1.099 41 F CA 0.098 58.282 58.000 0.307 0.000 1.185 41 F CB 0.432 39.586 39.000 0.257 0.000 1.115 41 F HN 0.563 nan 8.300 nan 0.000 0.526 42 M N 5.482 124.906 119.600 -0.294 0.000 2.694 42 M HA 0.437 4.926 4.480 0.014 0.000 0.276 42 M C -1.924 174.221 176.300 -0.259 0.000 1.167 42 M CA -0.982 54.207 55.300 -0.184 0.000 0.849 42 M CB 2.052 34.594 32.600 -0.096 0.000 1.705 42 M HN 0.555 nan 8.290 nan 0.000 0.504 43 R N 1.622 122.025 120.500 -0.161 0.000 2.407 43 R HA 0.776 5.125 4.340 0.014 0.000 0.303 43 R C -1.501 174.735 176.300 -0.107 0.000 0.981 43 R CA -0.572 55.444 56.100 -0.140 0.000 0.905 43 R CB 1.295 31.535 30.300 -0.101 0.000 1.099 43 R HN 0.829 nan 8.270 nan 0.000 0.459 44 I N 4.259 124.771 120.570 -0.098 0.000 2.359 44 I HA 0.161 4.340 4.170 0.014 0.000 0.294 44 I C -0.084 175.978 176.117 -0.093 0.000 0.987 44 I CA -0.595 60.651 61.300 -0.089 0.000 1.225 44 I CB 1.526 39.498 38.000 -0.046 0.000 1.366 44 I HN 0.726 nan 8.210 nan 0.000 0.466 45 D N 4.663 125.004 120.400 -0.098 0.000 2.588 45 D HA 0.206 4.854 4.640 0.014 0.000 0.268 45 D C 0.717 176.974 176.300 -0.072 0.000 1.176 45 D CA -0.519 53.436 54.000 -0.075 0.000 1.080 45 D CB 0.599 41.363 40.800 -0.061 0.000 1.186 45 D HN 0.312 nan 8.370 nan 0.000 0.619 46 E N -0.011 120.166 120.200 -0.039 0.000 2.049 46 E HA -0.252 4.107 4.350 0.014 0.000 0.198 46 E C 1.580 178.215 176.600 0.058 0.000 1.007 46 E CA 1.317 57.710 56.400 -0.011 0.000 0.809 46 E CB -0.172 29.580 29.700 0.087 0.000 0.749 46 E HN 0.702 nan 8.360 nan 0.000 0.450 47 E N 0.423 120.665 120.200 0.070 0.000 2.038 47 E HA -0.202 4.157 4.350 0.014 0.000 0.195 47 E C 2.242 178.857 176.600 0.025 0.000 1.000 47 E CA 0.807 57.254 56.400 0.080 0.000 0.803 47 E CB -0.069 29.637 29.700 0.011 0.000 0.750 47 E HN 0.036 nan 8.360 nan 0.000 0.448 48 L N 0.879 122.057 121.223 -0.075 0.000 2.046 48 L HA -0.111 4.238 4.340 0.014 0.000 0.208 48 L C 2.219 179.025 176.870 -0.108 0.000 1.077 48 L CA 2.243 56.977 54.840 -0.177 0.000 0.747 48 L CB -0.858 41.010 42.059 -0.320 0.000 0.896 48 L HN 0.164 nan 8.230 nan 0.000 0.432 49 A N -1.798 120.988 122.820 -0.056 0.000 1.930 49 A HA -0.216 4.113 4.320 0.014 0.000 0.217 49 A C 2.203 179.866 177.584 0.131 0.000 1.175 49 A CA 1.483 53.538 52.037 0.031 0.000 0.627 49 A CB -0.856 18.132 19.000 -0.021 0.000 0.815 49 A HN 0.638 nan 8.150 nan 0.000 0.443 50 H N -0.796 118.366 119.070 0.153 0.000 2.389 50 H HA -0.047 4.518 4.556 0.015 0.000 0.299 50 H C 2.028 177.487 175.328 0.219 0.000 1.081 50 H CA 1.650 57.854 56.048 0.260 0.000 1.345 50 H CB -0.006 29.878 29.762 0.203 0.000 1.393 50 H HN 0.700 nan 8.280 nan 0.000 0.520 51 E N -0.409 119.920 120.200 0.215 0.000 2.076 51 E HA -0.155 4.203 4.350 0.014 0.000 0.190 51 E C 2.118 178.783 176.600 0.108 0.000 0.979 51 E CA 0.386 56.856 56.400 0.117 0.000 0.807 51 E CB 0.118 29.834 29.700 0.027 0.000 0.761 51 E HN 0.360 nan 8.360 nan 0.000 0.454 52 H N -0.744 118.300 119.070 -0.043 0.000 2.353 52 H HA -0.182 4.383 4.556 0.014 0.000 0.298 52 H C 0.979 176.253 175.328 -0.090 0.000 1.103 52 H CA 1.851 57.817 56.048 -0.136 0.000 1.293 52 H CB -0.052 29.536 29.762 -0.291 0.000 1.372 52 H HN 0.205 nan 8.280 nan 0.000 0.501 53 Y N -0.814 119.536 120.300 0.083 0.000 2.458 53 Y HA 0.401 4.959 4.550 0.013 0.000 0.256 53 Y C 2.307 178.304 175.900 0.161 0.000 1.159 53 Y CA 0.278 58.451 58.100 0.121 0.000 1.261 53 Y CB -0.342 38.319 38.460 0.336 0.000 1.119 53 Y HN 0.329 nan 8.280 nan 0.000 0.524 54 A N 0.257 123.232 122.820 0.258 0.000 1.997 54 A HA -0.277 4.052 4.320 0.014 0.000 0.221 54 A C 1.961 179.526 177.584 -0.032 0.000 1.172 54 A CA 1.991 54.107 52.037 0.132 0.000 0.645 54 A CB -0.448 18.600 19.000 0.081 0.000 0.813 54 A HN 0.379 nan 8.150 nan 0.000 0.454 55 E N -0.624 119.514 120.200 -0.104 0.000 2.339 55 E HA -0.193 4.165 4.350 0.014 0.000 0.201 55 E C 1.150 177.633 176.600 -0.195 0.000 1.015 55 E CA 1.346 57.629 56.400 -0.195 0.000 0.841 55 E CB -0.206 29.323 29.700 -0.286 0.000 0.754 55 E HN 0.765 nan 8.360 nan 0.000 0.508 56 H N -1.129 117.971 119.070 0.050 0.000 2.594 56 H HA 0.139 4.703 4.556 0.014 0.000 0.279 56 H C 1.268 176.336 175.328 -0.433 0.000 1.042 56 H CA 0.139 56.170 56.048 -0.027 0.000 1.177 56 H CB 0.310 30.225 29.762 0.255 0.000 1.524 56 H HN 0.286 nan 8.280 nan 0.000 0.537 57 E N 1.494 121.341 120.200 -0.588 0.000 2.267 57 E HA -0.144 4.215 4.350 0.014 0.000 0.197 57 E C 0.514 176.671 176.600 -0.738 0.000 0.998 57 E CA 1.259 56.925 56.400 -1.224 0.000 0.830 57 E CB 0.285 29.622 29.700 -0.606 0.000 0.751 57 E HN 0.520 nan 8.360 nan 0.000 0.491 58 D N -0.249 119.914 120.400 -0.395 0.000 2.368 58 D HA 0.055 4.704 4.640 0.014 0.000 0.218 58 D C -0.049 176.121 176.300 -0.216 0.000 1.112 58 D CA -0.062 53.794 54.000 -0.239 0.000 0.834 58 D CB 0.150 40.862 40.800 -0.146 0.000 0.953 58 D HN -0.020 nan 8.370 nan 0.000 0.505 59 K N 0.791 121.004 120.400 -0.312 0.000 2.156 59 K HA 0.343 4.672 4.320 0.014 0.000 0.250 59 K C -1.858 174.505 176.600 -0.395 0.000 0.955 59 K CA -1.906 54.132 56.287 -0.415 0.000 0.855 59 K CB 2.145 34.190 32.500 -0.759 0.000 1.101 59 K HN -0.277 nan 8.250 nan 0.000 0.434 60 P HA -0.061 nan 4.420 nan 0.000 0.229 60 P C 0.483 177.745 177.300 -0.063 0.000 1.160 60 P CA 0.822 63.852 63.100 -0.116 0.000 0.777 60 P CB 0.049 31.745 31.700 -0.007 0.000 0.814 61 F N -4.097 115.885 119.950 0.053 0.000 2.776 61 F HA 0.307 4.843 4.527 0.016 0.000 0.300 61 F C 1.818 177.644 175.800 0.045 0.000 1.116 61 F CA -0.815 57.196 58.000 0.018 0.000 1.375 61 F CB -1.461 37.515 39.000 -0.040 0.000 1.109 61 F HN -0.270 nan 8.300 nan 0.000 0.585 62 F N 2.683 122.426 119.950 -0.346 0.000 2.091 62 F HA -0.231 4.305 4.527 0.015 0.000 0.299 62 F C 1.895 177.687 175.800 -0.014 0.000 1.103 62 F CA 2.052 59.959 58.000 -0.155 0.000 1.228 62 F CB -0.488 38.419 39.000 -0.156 0.000 0.984 62 F HN -0.056 nan 8.300 nan 0.000 0.477 63 D N -0.281 120.131 120.400 0.021 0.000 2.183 63 D HA -0.072 4.577 4.640 0.014 0.000 0.203 63 D C 2.486 178.744 176.300 -0.069 0.000 0.969 63 D CA 1.314 55.273 54.000 -0.070 0.000 0.842 63 D CB -1.030 39.811 40.800 0.068 0.000 0.957 63 D HN 0.457 nan 8.370 nan 0.000 0.484 64 G N 0.741 109.546 108.800 0.008 0.000 2.432 64 G HA2 -0.193 3.776 3.960 0.014 0.000 0.219 64 G HA3 -0.193 3.776 3.960 0.014 0.000 0.219 64 G C 1.696 176.627 174.900 0.053 0.000 1.135 64 G CA 0.189 45.317 45.100 0.047 0.000 0.767 64 G HN 0.227 nan 8.290 nan 0.000 0.550 65 L N 0.820 122.036 121.223 -0.011 0.000 2.131 65 L HA 0.037 4.386 4.340 0.014 0.000 0.206 65 L C 3.009 179.815 176.870 -0.107 0.000 1.087 65 L CA 1.058 55.870 54.840 -0.048 0.000 0.767 65 L CB 0.005 41.938 42.059 -0.211 0.000 0.917 65 L HN 0.181 nan 8.230 nan 0.000 0.441 66 V N -4.569 115.180 119.914 -0.276 0.000 2.548 66 V HA -0.152 3.977 4.120 0.014 0.000 0.249 66 V C 2.417 178.434 176.094 -0.129 0.000 1.055 66 V CA 1.734 63.880 62.300 -0.258 0.000 1.065 66 V CB -0.730 30.772 31.823 -0.534 0.000 0.681 66 V HN 0.443 nan 8.190 nan 0.000 0.462 67 S N 0.249 115.907 115.700 -0.071 0.000 2.383 67 S HA -0.166 4.313 4.470 0.014 0.000 0.227 67 S C 1.814 176.456 174.600 0.069 0.000 1.026 67 S CA 1.685 59.885 58.200 0.000 0.000 0.981 67 S CB -0.637 62.582 63.200 0.032 0.000 0.818 67 S HN 0.777 nan 8.310 nan 0.000 0.472 68 F N 1.596 121.525 119.950 -0.035 0.000 2.128 68 F HA 0.222 4.757 4.527 0.012 0.000 0.295 68 F C 1.691 177.466 175.800 -0.041 0.000 1.100 68 F CA 0.843 58.820 58.000 -0.038 0.000 1.260 68 F CB -0.751 38.216 39.000 -0.055 0.000 1.009 68 F HN 0.252 nan 8.300 nan 0.000 0.476 69 I N -0.201 120.153 120.570 -0.360 0.000 3.176 69 I HA -0.110 4.069 4.170 0.014 0.000 0.275 69 I C 1.909 177.878 176.117 -0.247 0.000 1.298 69 I CA 1.255 62.306 61.300 -0.415 0.000 1.445 69 I CB -0.546 37.481 38.000 0.045 0.000 1.075 69 I HN 0.259 nan 8.210 nan 0.000 0.482 70 T N -1.830 112.620 114.554 -0.174 0.000 3.054 70 T HA 0.061 4.420 4.350 0.014 0.000 0.255 70 T C 1.756 176.397 174.700 -0.099 0.000 1.035 70 T CA 0.777 62.805 62.100 -0.119 0.000 0.941 70 T CB -0.055 68.758 68.868 -0.091 0.000 1.026 70 T HN 0.465 nan 8.240 nan 0.000 0.533 71 S N -0.171 115.465 115.700 -0.106 0.000 2.603 71 S HA 0.445 4.924 4.470 0.014 0.000 0.220 71 S C 0.964 175.538 174.600 -0.044 0.000 0.967 71 S CA 0.120 58.298 58.200 -0.036 0.000 0.920 71 S CB 0.210 63.438 63.200 0.046 0.000 0.773 71 S HN 0.527 nan 8.310 nan 0.000 0.529 72 G N 0.933 109.670 108.800 -0.105 0.000 2.523 72 G HA2 0.532 4.501 3.960 0.014 0.000 0.291 72 G HA3 0.532 4.501 3.960 0.014 0.000 0.291 72 G C -3.547 171.265 174.900 -0.146 0.000 1.450 72 G CA -1.188 43.862 45.100 -0.084 0.000 0.790 72 G HN 0.042 nan 8.290 nan 0.000 0.496 73 P HA 0.414 nan 4.420 nan 0.000 0.270 73 P C 0.084 177.197 177.300 -0.311 0.000 1.223 73 P CA -0.175 62.732 63.100 -0.322 0.000 0.785 73 P CB 1.391 32.767 31.700 -0.539 0.000 0.923 74 V N -1.457 118.245 119.914 -0.352 0.000 3.001 74 V HA 0.616 4.744 4.120 0.014 0.000 0.314 74 V C -1.098 174.935 176.094 -0.102 0.000 1.099 74 V CA -1.065 61.125 62.300 -0.184 0.000 0.989 74 V CB 1.987 33.731 31.823 -0.133 0.000 1.040 74 V HN 0.303 nan 8.190 nan 0.000 0.434 75 F N 3.428 123.333 119.950 -0.074 0.000 2.334 75 F HA 0.845 5.382 4.527 0.017 0.000 0.367 75 F C 0.484 176.298 175.800 0.023 0.000 1.115 75 F CA -0.620 57.410 58.000 0.051 0.000 1.116 75 F CB 0.414 39.516 39.000 0.171 0.000 1.230 75 F HN 0.999 nan 8.300 nan 0.000 0.484 76 A N 7.656 130.249 122.820 -0.379 0.000 2.316 76 A HA 0.839 5.168 4.320 0.014 0.000 0.284 76 A C -0.610 176.813 177.584 -0.268 0.000 1.115 76 A CA -0.404 51.480 52.037 -0.255 0.000 0.812 76 A CB 0.584 19.578 19.000 -0.010 0.000 1.064 76 A HN 0.857 nan 8.150 nan 0.000 0.489 77 M N 0.939 120.431 119.600 -0.179 0.000 2.644 77 M HA 0.498 4.986 4.480 0.014 0.000 0.273 77 M C -1.527 174.572 176.300 -0.334 0.000 1.253 77 M CA -0.654 54.474 55.300 -0.288 0.000 0.852 77 M CB 2.474 34.950 32.600 -0.207 0.000 1.708 77 M HN 0.291 nan 8.290 nan 0.000 0.471 78 V N 0.482 120.089 119.914 -0.513 0.000 2.638 78 V HA 0.560 4.689 4.120 0.014 0.000 0.306 78 V C -1.777 174.111 176.094 -0.342 0.000 1.052 78 V CA -0.477 61.622 62.300 -0.336 0.000 0.885 78 V CB 1.859 33.398 31.823 -0.473 0.000 0.999 78 V HN 0.827 nan 8.190 nan 0.000 0.424 79 W N 1.801 123.049 121.300 -0.086 0.000 2.799 79 W HA 0.767 5.436 4.660 0.015 0.000 0.349 79 W C -0.052 176.453 176.519 -0.024 0.000 1.100 79 W CA -0.432 56.895 57.345 -0.030 0.000 1.174 79 W CB 1.642 31.090 29.460 -0.019 0.000 1.427 79 W HN 0.610 nan 8.180 nan 0.000 0.547 80 E N 1.092 121.439 120.200 0.244 0.000 2.340 80 E HA 0.726 5.085 4.350 0.014 0.000 0.273 80 E C -0.228 176.450 176.600 0.131 0.000 0.891 80 E CA -0.666 55.800 56.400 0.110 0.000 0.757 80 E CB 2.126 31.834 29.700 0.012 0.000 1.231 80 E HN 0.660 nan 8.360 nan 0.000 0.439 81 G N 0.910 109.763 108.800 0.088 0.000 2.356 81 G HA2 0.374 4.343 3.960 0.014 0.000 0.300 81 G HA3 0.374 4.343 3.960 0.014 0.000 0.300 81 G C -1.180 173.774 174.900 0.090 0.000 1.331 81 G CA -0.456 44.714 45.100 0.116 0.000 0.905 81 G HN 0.701 nan 8.290 nan 0.000 0.587 82 A N -0.050 122.815 122.820 0.074 0.000 2.545 82 A HA 0.492 4.820 4.320 0.014 0.000 0.253 82 A C 1.075 178.717 177.584 0.096 0.000 1.074 82 A CA 1.814 53.882 52.037 0.051 0.000 0.760 82 A CB -0.296 18.749 19.000 0.074 0.000 1.005 82 A HN 2.277 nan 8.150 nan 0.000 0.506 83 D N 0.870 121.326 120.400 0.094 0.000 2.837 83 D HA -0.238 4.411 4.640 0.014 0.000 0.230 83 D C 1.116 177.436 176.300 0.034 0.000 1.152 83 D CA 1.622 55.659 54.000 0.062 0.000 0.736 83 D CB -1.132 39.688 40.800 0.033 0.000 1.084 83 D HN 0.922 nan 8.370 nan 0.000 0.429 84 A N -0.690 122.164 122.820 0.056 0.000 1.892 84 A HA -0.236 4.093 4.320 0.014 0.000 0.218 84 A C 2.469 180.058 177.584 0.010 0.000 1.188 84 A CA 3.120 55.183 52.037 0.043 0.000 0.631 84 A CB -1.188 17.862 19.000 0.084 0.000 0.822 84 A HN 0.751 nan 8.150 nan 0.000 0.447 85 T N -1.941 112.632 114.554 0.030 0.000 2.708 85 T HA -0.232 4.126 4.350 0.014 0.000 0.266 85 T C 2.033 176.713 174.700 -0.033 0.000 1.037 85 T CA 1.612 63.736 62.100 0.040 0.000 1.146 85 T CB -0.374 68.556 68.868 0.103 0.000 0.865 85 T HN 0.529 nan 8.240 nan 0.000 0.435 86 R N 0.524 120.947 120.500 -0.129 0.000 2.066 86 R HA -0.070 4.278 4.340 0.014 0.000 0.232 86 R C 2.873 179.022 176.300 -0.251 0.000 1.131 86 R CA 1.281 57.123 56.100 -0.431 0.000 0.955 86 R CB -0.233 29.781 30.300 -0.476 0.000 0.851 86 R HN 0.380 nan 8.270 nan 0.000 0.432 87 Q N 0.028 119.747 119.800 -0.134 0.000 2.135 87 Q HA -0.127 4.221 4.340 0.014 0.000 0.204 87 Q C 2.192 178.128 176.000 -0.107 0.000 0.981 87 Q CA 1.371 57.114 55.803 -0.099 0.000 0.856 87 Q CB -0.244 28.462 28.738 -0.054 0.000 0.902 87 Q HN 0.266 nan 8.270 nan 0.000 0.425 88 V N 1.022 120.871 119.914 -0.108 0.000 2.427 88 V HA -0.190 3.939 4.120 0.014 0.000 0.248 88 V C 2.452 178.488 176.094 -0.097 0.000 1.051 88 V CA 1.308 63.533 62.300 -0.125 0.000 1.048 88 V CB -0.357 31.389 31.823 -0.129 0.000 0.666 88 V HN 0.277 nan 8.190 nan 0.000 0.456 89 R N -0.331 120.120 120.500 -0.082 0.000 2.092 89 R HA -0.150 4.199 4.340 0.014 0.000 0.231 89 R C 2.306 178.580 176.300 -0.043 0.000 1.119 89 R CA 1.500 57.575 56.100 -0.042 0.000 0.970 89 R CB -0.274 30.031 30.300 0.008 0.000 0.864 89 R HN 0.625 nan 8.270 nan 0.000 0.440 90 Q N -0.003 119.752 119.800 -0.075 0.000 2.083 90 Q HA -0.102 4.247 4.340 0.014 0.000 0.198 90 Q C 2.032 178.005 176.000 -0.046 0.000 0.969 90 Q CA 0.807 56.578 55.803 -0.054 0.000 0.838 90 Q CB -0.067 28.631 28.738 -0.068 0.000 0.900 90 Q HN 0.082 nan 8.270 nan 0.000 0.436 91 L N 0.241 121.427 121.223 -0.062 0.000 2.079 91 L HA -0.188 4.161 4.340 0.014 0.000 0.210 91 L C 2.107 178.956 176.870 -0.035 0.000 1.081 91 L CA 1.761 56.566 54.840 -0.058 0.000 0.752 91 L CB -0.426 41.578 42.059 -0.091 0.000 0.896 91 L HN 0.319 nan 8.230 nan 0.000 0.433 92 M N -1.897 117.684 119.600 -0.031 0.000 2.200 92 M HA 0.114 4.603 4.480 0.014 0.000 0.265 92 M C 1.168 177.474 176.300 0.011 0.000 1.066 92 M CA 0.898 56.195 55.300 -0.004 0.000 1.127 92 M CB -0.329 32.266 32.600 -0.009 0.000 1.379 92 M HN 0.387 nan 8.290 nan 0.000 0.420 93 G N 0.178 108.980 108.800 0.003 0.000 2.796 93 G HA2 -0.087 3.881 3.960 0.014 0.000 0.571 93 G HA3 -0.087 3.881 3.960 0.014 0.000 0.571 93 G C -0.359 174.553 174.900 0.019 0.000 1.370 93 G CA -0.650 44.455 45.100 0.009 0.000 0.856 93 G HN 0.734 nan 8.290 nan 0.000 0.538 94 A N -0.531 122.299 122.820 0.018 0.000 2.555 94 A HA 0.511 4.840 4.320 0.014 0.000 0.233 94 A C 1.890 179.489 177.584 0.025 0.000 1.060 94 A CA 1.604 53.654 52.037 0.021 0.000 0.759 94 A CB -0.112 18.896 19.000 0.013 0.000 0.995 94 A HN 1.856 nan 8.150 nan 0.000 0.506 95 T N 0.677 115.248 114.554 0.028 0.000 2.803 95 T HA -0.120 4.238 4.350 0.014 0.000 0.269 95 T C 0.713 175.421 174.700 0.014 0.000 1.052 95 T CA 1.828 63.947 62.100 0.032 0.000 1.136 95 T CB -0.227 68.658 68.868 0.027 0.000 0.864 95 T HN 0.751 nan 8.240 nan 0.000 0.467 96 D N 0.817 121.216 120.400 -0.002 0.000 2.411 96 D HA 0.483 5.131 4.640 0.014 0.000 0.225 96 D C 1.085 177.384 176.300 -0.000 0.000 1.156 96 D CA -0.186 53.806 54.000 -0.013 0.000 0.874 96 D CB 0.975 41.759 40.800 -0.026 0.000 1.034 96 D HN 0.123 nan 8.370 nan 0.000 0.502 97 A N 4.209 127.035 122.820 0.010 0.000 1.958 97 A HA -0.264 4.065 4.320 0.014 0.000 0.221 97 A C 1.809 179.396 177.584 0.006 0.000 1.178 97 A CA 1.513 53.561 52.037 0.018 0.000 0.642 97 A CB -0.418 18.602 19.000 0.035 0.000 0.816 97 A HN 0.731 nan 8.150 nan 0.000 0.453 98 Q N -1.509 118.289 119.800 -0.004 0.000 2.500 98 Q HA -0.127 4.222 4.340 0.014 0.000 0.213 98 Q C 1.018 177.012 176.000 -0.009 0.000 0.974 98 Q CA 1.078 56.876 55.803 -0.009 0.000 0.918 98 Q CB -0.051 28.678 28.738 -0.016 0.000 0.980 98 Q HN 0.686 nan 8.270 nan 0.000 0.505 99 D N -0.137 120.259 120.400 -0.007 0.000 2.423 99 D HA 0.115 4.764 4.640 0.014 0.000 0.208 99 D C -0.096 176.202 176.300 -0.003 0.000 1.068 99 D CA -0.013 53.984 54.000 -0.005 0.000 0.860 99 D CB 0.321 41.118 40.800 -0.005 0.000 0.992 99 D HN 0.136 nan 8.370 nan 0.000 0.504 100 A N 0.493 123.313 122.820 -0.000 0.000 2.483 100 A HA 0.531 4.859 4.320 0.014 0.000 0.238 100 A C 0.511 178.089 177.584 -0.009 0.000 1.070 100 A CA 0.173 52.210 52.037 -0.000 0.000 0.770 100 A CB 0.193 19.197 19.000 0.006 0.000 1.008 100 A HN 0.260 nan 8.150 nan 0.000 0.497 101 A N 3.734 126.547 122.820 -0.012 0.000 2.440 101 A HA 0.579 4.908 4.320 0.014 0.000 0.251 101 A C -2.319 175.247 177.584 -0.030 0.000 1.089 101 A CA -1.339 50.687 52.037 -0.019 0.000 0.779 101 A CB -0.474 18.516 19.000 -0.017 0.000 1.022 101 A HN 0.634 nan 8.150 nan 0.000 0.492 102 P HA 0.293 nan 4.420 nan 0.000 0.266 102 P C 1.097 178.364 177.300 -0.055 0.000 1.195 102 P CA 1.643 64.710 63.100 -0.055 0.000 0.768 102 P CB 0.777 32.447 31.700 -0.050 0.000 0.838 103 G N 1.065 109.821 108.800 -0.072 0.000 2.279 103 G HA2 -0.206 3.763 3.960 0.014 0.000 0.223 103 G HA3 -0.206 3.763 3.960 0.014 0.000 0.223 103 G C 0.375 175.243 174.900 -0.053 0.000 1.015 103 G CA 0.292 45.355 45.100 -0.061 0.000 0.621 103 G HN 0.834 nan 8.290 nan 0.000 0.506 104 T N -0.834 113.693 114.554 -0.045 0.000 2.881 104 T HA 0.721 5.080 4.350 0.014 0.000 0.278 104 T C 1.677 176.373 174.700 -0.006 0.000 0.982 104 T CA -0.079 62.007 62.100 -0.022 0.000 0.989 104 T CB 1.718 70.580 68.868 -0.011 0.000 1.058 104 T HN 0.210 nan 8.240 nan 0.000 0.529 105 I N 0.452 121.051 120.570 0.047 0.000 2.179 105 I HA -0.145 4.034 4.170 0.014 0.000 0.242 105 I C 3.055 179.274 176.117 0.171 0.000 1.088 105 I CA 1.290 62.685 61.300 0.160 0.000 1.357 105 I CB -0.253 37.835 38.000 0.147 0.000 1.051 105 I HN 0.639 nan 8.210 nan 0.000 0.409 106 R N 0.326 120.883 120.500 0.094 0.000 2.090 106 R HA -0.034 4.314 4.340 0.014 0.000 0.228 106 R C 2.322 178.649 176.300 0.046 0.000 1.110 106 R CA 1.346 57.499 56.100 0.088 0.000 0.973 106 R CB -0.686 29.651 30.300 0.062 0.000 0.869 106 R HN 0.430 nan 8.270 nan 0.000 0.440 107 G N 0.913 109.715 108.800 0.004 0.000 2.484 107 G HA2 -0.183 3.786 3.960 0.014 0.000 0.218 107 G HA3 -0.183 3.786 3.960 0.014 0.000 0.218 107 G C 0.737 175.589 174.900 -0.079 0.000 1.130 107 G CA 0.505 45.588 45.100 -0.029 0.000 0.784 107 G HN 0.201 nan 8.290 nan 0.000 0.543 108 D N -0.906 119.398 120.400 -0.160 0.000 2.240 108 D HA 0.074 4.723 4.640 0.014 0.000 0.206 108 D C 1.305 177.392 176.300 -0.356 0.000 0.963 108 D CA 0.621 54.409 54.000 -0.353 0.000 0.863 108 D CB 0.110 40.505 40.800 -0.675 0.000 0.973 108 D HN 0.425 nan 8.370 nan 0.000 0.501 109 Y N -0.061 120.246 120.300 0.012 0.000 2.467 109 Y HA 0.394 4.942 4.550 -0.004 0.000 0.259 109 Y C 1.429 177.344 175.900 0.026 0.000 1.084 109 Y CA -0.229 57.883 58.100 0.021 0.000 1.275 109 Y CB 0.571 39.048 38.460 0.028 0.000 1.208 109 Y HN -0.190 nan 8.280 nan 0.000 0.511 110 G N 0.715 109.611 108.800 0.159 0.000 2.454 110 G HA2 0.442 4.410 3.960 0.014 0.000 0.329 110 G HA3 0.442 4.410 3.960 0.014 0.000 0.329 110 G C -0.704 174.227 174.900 0.052 0.000 1.177 110 G CA -0.810 44.353 45.100 0.105 0.000 0.951 110 G HN 0.179 nan 8.290 nan 0.000 0.485 111 N N 0.248 118.966 118.700 0.030 0.000 2.673 111 N HA 0.254 5.003 4.740 0.014 0.000 0.265 111 N C -1.651 173.851 175.510 -0.014 0.000 1.709 111 N CA -0.598 52.455 53.050 0.005 0.000 0.792 111 N CB 1.475 39.961 38.487 -0.003 0.000 1.286 111 N HN 0.436 nan 8.380 nan 0.000 0.506 112 D N -0.276 120.117 120.400 -0.012 0.000 2.602 112 D HA 0.335 4.984 4.640 0.014 0.000 0.236 112 D C 0.066 176.345 176.300 -0.034 0.000 1.209 112 D CA -0.633 53.342 54.000 -0.042 0.000 0.831 112 D CB 1.794 42.553 40.800 -0.068 0.000 1.478 112 D HN -0.030 nan 8.370 nan 0.000 0.438 113 L N 2.094 123.279 121.223 -0.064 0.000 2.145 113 L HA 0.419 4.768 4.340 0.014 0.000 0.201 113 L C 1.947 178.764 176.870 -0.088 0.000 1.075 113 L CA 2.153 56.947 54.840 -0.077 0.000 0.773 113 L CB -0.981 41.011 42.059 -0.112 0.000 0.936 113 L HN 0.659 nan 8.230 nan 0.000 0.451 114 G N -0.871 107.862 108.800 -0.112 0.000 2.480 114 G HA2 -0.219 3.749 3.960 0.014 0.000 0.216 114 G HA3 -0.219 3.749 3.960 0.014 0.000 0.216 114 G C 0.639 175.395 174.900 -0.240 0.000 1.200 114 G CA 0.570 45.588 45.100 -0.138 0.000 0.782 114 G HN 0.600 nan 8.290 nan 0.000 0.554 115 H N 1.255 120.054 119.070 -0.452 0.000 2.726 115 H HA 0.138 4.702 4.556 0.013 0.000 0.244 115 H C 0.048 175.324 175.328 -0.086 0.000 1.669 115 H CA -0.278 55.537 56.048 -0.389 0.000 1.293 115 H CB 0.166 29.719 29.762 -0.348 0.000 1.640 115 H HN 0.410 nan 8.280 nan 0.000 0.553 116 N N 2.844 121.600 118.700 0.093 0.000 2.389 116 N HA 0.002 4.750 4.740 0.014 0.000 0.260 116 N C 0.608 176.207 175.510 0.149 0.000 1.191 116 N CA -0.453 52.663 53.050 0.110 0.000 0.885 116 N CB 0.362 38.901 38.487 0.086 0.000 1.162 116 N HN 0.339 nan 8.380 nan 0.000 0.512 117 L N -1.400 119.928 121.223 0.174 0.000 4.894 117 L HA -0.235 4.113 4.340 0.014 0.000 0.391 117 L C 0.156 177.114 176.870 0.147 0.000 0.780 117 L CA 1.676 56.607 54.840 0.152 0.000 2.289 117 L CB -1.500 40.629 42.059 0.117 0.000 1.102 117 L HN 0.622 nan 8.230 nan 0.000 0.635 118 I N -2.855 117.815 120.570 0.166 0.000 2.842 118 I HA 0.436 4.615 4.170 0.014 0.000 0.296 118 I C -1.132 175.100 176.117 0.192 0.000 1.538 118 I CA -0.771 60.611 61.300 0.137 0.000 0.994 118 I CB 1.953 40.000 38.000 0.079 0.000 1.372 118 I HN 0.219 nan 8.210 nan 0.000 0.478 119 H N 4.129 123.233 119.070 0.056 0.000 2.851 119 H HA 0.852 5.416 4.556 0.014 0.000 0.372 119 H C -1.131 174.215 175.328 0.030 0.000 1.158 119 H CA -0.053 56.057 56.048 0.103 0.000 1.159 119 H CB 2.422 32.296 29.762 0.187 0.000 1.757 119 H HN 0.780 nan 8.280 nan 0.000 0.546 120 G N 1.586 109.936 108.800 -0.749 0.000 2.746 120 G HA2 0.404 4.373 3.960 0.014 0.000 0.297 120 G HA3 0.404 4.373 3.960 0.014 0.000 0.297 120 G C -1.242 173.423 174.900 -0.391 0.000 1.426 120 G CA -0.799 44.056 45.100 -0.407 0.000 0.989 120 G HN 0.653 nan 8.290 nan 0.000 0.520 121 S N 0.790 116.463 115.700 -0.044 0.000 2.560 121 S HA 0.167 4.646 4.470 0.014 0.000 0.284 121 S C 0.082 174.736 174.600 0.090 0.000 1.327 121 S CA -0.095 58.182 58.200 0.129 0.000 1.055 121 S CB 1.222 64.562 63.200 0.234 0.000 0.868 121 S HN 0.636 nan 8.310 nan 0.000 0.506 122 D N 1.775 122.242 120.400 0.111 0.000 2.336 122 D HA 0.018 4.666 4.640 0.014 0.000 0.249 122 D C 1.621 177.976 176.300 0.092 0.000 1.213 122 D CA -0.321 53.739 54.000 0.099 0.000 0.870 122 D CB 0.311 41.152 40.800 0.069 0.000 1.076 122 D HN 0.748 nan 8.370 nan 0.000 0.483 123 H N 3.142 122.235 119.070 0.039 0.000 2.421 123 H HA -0.076 4.489 4.556 0.015 0.000 0.298 123 H C 0.571 175.923 175.328 0.040 0.000 1.087 123 H CA 1.088 57.160 56.048 0.040 0.000 1.330 123 H CB 0.074 29.855 29.762 0.032 0.000 1.388 123 H HN 0.520 nan 8.280 nan 0.000 0.526 124 E N 0.724 120.561 120.200 -0.605 0.000 2.482 124 E HA -0.057 4.301 4.350 0.014 0.000 0.196 124 E C -0.130 176.394 176.600 -0.127 0.000 1.047 124 E CA 0.424 56.605 56.400 -0.366 0.000 0.869 124 E CB 0.142 29.619 29.700 -0.371 0.000 0.836 124 E HN 0.414 nan 8.360 nan 0.000 0.520 125 D N 1.329 121.691 120.400 -0.063 0.000 2.443 125 D HA 0.033 4.681 4.640 0.014 0.000 0.221 125 D C -0.784 175.525 176.300 0.016 0.000 1.097 125 D CA -0.430 53.566 54.000 -0.007 0.000 0.865 125 D CB 0.539 41.352 40.800 0.021 0.000 1.034 125 D HN -0.292 nan 8.370 nan 0.000 0.511 126 E N 2.212 122.420 120.200 0.012 0.000 2.415 126 E HA 0.368 4.727 4.350 0.014 0.000 0.260 126 E C 1.356 177.975 176.600 0.031 0.000 1.016 126 E CA 0.816 57.231 56.400 0.025 0.000 0.924 126 E CB 0.652 30.363 29.700 0.019 0.000 0.961 126 E HN 0.741 nan 8.360 nan 0.000 0.459 127 G N 2.937 111.761 108.800 0.041 0.000 2.234 127 G HA2 -0.362 3.606 3.960 0.014 0.000 0.235 127 G HA3 -0.362 3.606 3.960 0.014 0.000 0.235 127 G C 1.213 176.149 174.900 0.059 0.000 0.997 127 G CA 0.637 45.762 45.100 0.043 0.000 0.623 127 G HN 0.670 nan 8.290 nan 0.000 0.514 128 A N 1.787 124.650 122.820 0.071 0.000 1.892 128 A HA -0.139 4.190 4.320 0.014 0.000 0.218 128 A C 2.251 179.917 177.584 0.136 0.000 1.188 128 A CA 2.733 54.832 52.037 0.103 0.000 0.631 128 A CB -0.718 18.351 19.000 0.115 0.000 0.822 128 A HN 1.224 nan 8.150 nan 0.000 0.447 129 N N 0.042 118.821 118.700 0.133 0.000 2.025 129 N HA -0.184 4.565 4.740 0.014 0.000 0.194 129 N C 1.294 176.878 175.510 0.124 0.000 1.044 129 N CA 1.814 54.955 53.050 0.152 0.000 0.851 129 N CB -0.803 37.759 38.487 0.126 0.000 1.036 129 N HN 0.383 nan 8.380 nan 0.000 0.422 130 E N 0.335 120.583 120.200 0.081 0.000 2.204 130 E HA -0.140 4.219 4.350 0.014 0.000 0.195 130 E C 2.024 178.658 176.600 0.058 0.000 0.990 130 E CA 0.438 56.873 56.400 0.059 0.000 0.821 130 E CB -0.189 29.532 29.700 0.035 0.000 0.750 130 E HN 0.616 nan 8.360 nan 0.000 0.477 131 R N 0.887 121.425 120.500 0.062 0.000 2.093 131 R HA -0.060 4.288 4.340 0.014 0.000 0.224 131 R C 1.797 178.126 176.300 0.048 0.000 1.101 131 R CA 1.172 57.301 56.100 0.049 0.000 0.979 131 R CB 0.087 30.414 30.300 0.046 0.000 0.877 131 R HN 0.084 nan 8.270 nan 0.000 0.441 132 E N 0.431 120.672 120.200 0.070 0.000 2.072 132 E HA -0.123 4.235 4.350 0.014 0.000 0.190 132 E C 2.043 178.563 176.600 -0.133 0.000 0.982 132 E CA 1.221 57.613 56.400 -0.014 0.000 0.803 132 E CB -0.040 29.702 29.700 0.070 0.000 0.755 132 E HN 0.354 nan 8.360 nan 0.000 0.453 133 I N 1.362 121.949 120.570 0.029 0.000 2.127 133 I HA -0.297 3.882 4.170 0.014 0.000 0.241 133 I C 2.483 178.700 176.117 0.167 0.000 1.075 133 I CA 1.213 62.599 61.300 0.144 0.000 1.334 133 I CB -0.262 37.813 38.000 0.126 0.000 1.040 133 I HN 0.082 nan 8.210 nan 0.000 0.405 134 A N 0.007 122.879 122.820 0.086 0.000 2.067 134 A HA -0.156 4.173 4.320 0.014 0.000 0.219 134 A C 2.156 179.744 177.584 0.007 0.000 1.158 134 A CA 1.178 53.249 52.037 0.058 0.000 0.661 134 A CB -0.528 18.490 19.000 0.030 0.000 0.801 134 A HN 0.354 nan 8.150 nan 0.000 0.452 135 L N -2.004 119.204 121.223 -0.025 0.000 2.044 135 L HA 0.089 4.437 4.340 0.014 0.000 0.205 135 L C 1.985 178.679 176.870 -0.293 0.000 1.075 135 L CA 1.841 56.582 54.840 -0.166 0.000 0.747 135 L CB -0.634 41.320 42.059 -0.174 0.000 0.903 135 L HN 0.419 nan 8.230 nan 0.000 0.435 136 F N -2.561 117.257 119.950 -0.221 0.000 2.619 136 F HA 0.136 4.674 4.527 0.017 0.000 0.293 136 F C 0.395 175.965 175.800 -0.382 0.000 1.119 136 F CA 0.014 57.835 58.000 -0.297 0.000 1.445 136 F CB 0.248 39.069 39.000 -0.298 0.000 1.119 136 F HN -0.179 nan 8.300 nan 0.000 0.573 137 F N -0.105 119.873 119.950 0.048 0.000 2.556 137 F HA 0.309 4.844 4.527 0.013 0.000 0.314 137 F C -0.201 175.598 175.800 -0.001 0.000 1.106 137 F CA -1.434 56.587 58.000 0.037 0.000 0.911 137 F CB 0.994 40.032 39.000 0.063 0.000 1.190 137 F HN -0.330 nan 8.300 nan 0.000 0.448 138 D N 1.891 122.365 120.400 0.123 0.000 2.313 138 D HA 0.097 4.745 4.640 0.014 0.000 0.247 138 D C 0.431 176.800 176.300 0.115 0.000 1.094 138 D CA -0.041 54.007 54.000 0.080 0.000 0.925 138 D CB 1.135 41.956 40.800 0.034 0.000 1.188 138 D HN 0.497 nan 8.370 nan 0.000 0.430 139 D N 0.080 120.524 120.400 0.074 0.000 2.310 139 D HA -0.159 4.490 4.640 0.014 0.000 0.212 139 D C 1.431 177.765 176.300 0.057 0.000 0.965 139 D CA 0.651 54.689 54.000 0.062 0.000 0.879 139 D CB 0.042 40.865 40.800 0.038 0.000 0.921 139 D HN 0.515 nan 8.370 nan 0.000 0.510 140 D N 1.382 121.815 120.400 0.055 0.000 2.269 140 D HA -0.171 4.478 4.640 0.014 0.000 0.208 140 D C 0.994 177.333 176.300 0.064 0.000 0.963 140 D CA 0.729 54.758 54.000 0.047 0.000 0.864 140 D CB -0.026 40.794 40.800 0.032 0.000 0.936 140 D HN 0.267 nan 8.370 nan 0.000 0.505 141 E N -0.163 120.101 120.200 0.107 0.000 2.479 141 E HA 0.179 4.537 4.350 0.014 0.000 0.193 141 E C 0.273 176.967 176.600 0.157 0.000 1.049 141 E CA -0.166 56.328 56.400 0.157 0.000 0.870 141 E CB 0.665 30.512 29.700 0.246 0.000 0.944 141 E HN 0.351 nan 8.360 nan 0.000 0.492 142 L N 1.475 122.750 121.223 0.086 0.000 2.325 142 L HA 0.333 4.681 4.340 0.014 0.000 0.279 142 L C -0.182 176.704 176.870 0.026 0.000 1.054 142 L CA -0.960 53.884 54.840 0.006 0.000 0.804 142 L CB 1.591 43.638 42.059 -0.019 0.000 1.200 142 L HN -0.180 nan 8.230 nan 0.000 0.436 143 V N 0.679 120.614 119.914 0.035 0.000 2.483 143 V HA 0.261 4.389 4.120 0.014 0.000 0.295 143 V C -0.888 175.335 176.094 0.215 0.000 1.035 143 V CA -0.789 61.567 62.300 0.093 0.000 0.896 143 V CB 1.800 33.636 31.823 0.022 0.000 0.986 143 V HN 0.706 nan 8.190 nan 0.000 0.447 144 D N 5.348 125.863 120.400 0.192 0.000 2.427 144 D HA 0.566 5.215 4.640 0.014 0.000 0.226 144 D C -0.455 176.020 176.300 0.291 0.000 1.076 144 D CA -0.310 53.799 54.000 0.182 0.000 0.849 144 D CB 0.875 41.728 40.800 0.089 0.000 1.052 144 D HN 0.619 nan 8.370 nan 0.000 0.515 145 W N 0.185 121.478 121.300 -0.013 0.000 2.988 145 W HA 0.508 5.174 4.660 0.010 0.000 0.355 145 W C -1.640 174.884 176.519 0.007 0.000 1.233 145 W CA -1.012 56.331 57.345 -0.003 0.000 1.176 145 W CB 0.701 30.158 29.460 -0.005 0.000 1.477 145 W HN -0.041 nan 8.180 nan 0.000 0.582 146 D N 2.125 122.557 120.400 0.053 0.000 2.453 146 D HA 0.183 4.832 4.640 0.014 0.000 0.238 146 D C -0.103 176.105 176.300 -0.154 0.000 1.088 146 D CA -0.500 53.412 54.000 -0.146 0.000 0.854 146 D CB 1.429 42.223 40.800 -0.011 0.000 1.076 146 D HN 0.073 nan 8.370 nan 0.000 0.533 147 R N 2.237 122.392 120.500 -0.576 0.000 2.413 147 R HA -0.001 4.348 4.340 0.014 0.000 0.333 147 R C -0.004 176.261 176.300 -0.058 0.000 1.074 147 R CA -0.131 55.775 56.100 -0.324 0.000 0.982 147 R CB 0.368 30.390 30.300 -0.463 0.000 0.981 147 R HN 0.326 nan 8.270 nan 0.000 0.452 148 D N 3.013 123.452 120.400 0.065 0.000 2.221 148 D HA -0.157 4.492 4.640 0.014 0.000 0.204 148 D C 1.545 177.900 176.300 0.091 0.000 0.982 148 D CA 1.402 55.444 54.000 0.070 0.000 0.857 148 D CB 0.104 40.963 40.800 0.099 0.000 0.934 148 D HN 0.604 nan 8.370 nan 0.000 0.475 149 A N 0.393 123.285 122.820 0.119 0.000 2.125 149 A HA -0.149 4.180 4.320 0.014 0.000 0.219 149 A C 2.303 179.956 177.584 0.115 0.000 1.156 149 A CA 1.220 53.352 52.037 0.159 0.000 0.671 149 A CB -0.488 18.593 19.000 0.135 0.000 0.794 149 A HN 0.120 nan 8.150 nan 0.000 0.459 150 S N -0.279 115.461 115.700 0.066 0.000 2.420 150 S HA -0.137 4.341 4.470 0.014 0.000 0.237 150 S C 2.108 176.768 174.600 0.099 0.000 1.023 150 S CA 1.158 59.422 58.200 0.107 0.000 0.991 150 S CB -0.320 62.961 63.200 0.135 0.000 0.792 150 S HN 0.830 nan 8.310 nan 0.000 0.488 151 A N -0.593 122.220 122.820 -0.012 0.000 2.066 151 A HA 0.002 4.330 4.320 0.014 0.000 0.218 151 A C 1.587 178.959 177.584 -0.354 0.000 1.157 151 A CA 0.596 52.519 52.037 -0.189 0.000 0.670 151 A CB -0.593 18.223 19.000 -0.306 0.000 0.804 151 A HN 0.721 nan 8.150 nan 0.000 0.453 152 W N -1.449 119.847 121.300 -0.007 0.000 2.812 152 W HA 0.122 4.792 4.660 0.016 0.000 0.263 152 W C 1.811 178.268 176.519 -0.102 0.000 1.284 152 W CA 0.261 57.584 57.345 -0.036 0.000 1.430 152 W CB 0.220 29.661 29.460 -0.031 0.000 1.088 152 W HN 0.060 nan 8.180 nan 0.000 0.623 153 V N -0.725 119.178 119.914 -0.018 0.000 2.667 153 V HA -0.144 3.984 4.120 0.014 0.000 0.252 153 V C -0.203 175.603 176.094 -0.480 0.000 1.065 153 V CA 1.280 63.369 62.300 -0.352 0.000 1.083 153 V CB -0.743 30.648 31.823 -0.720 0.000 0.692 153 V HN -0.034 nan 8.190 nan 0.000 0.468 154 Y N -0.747 119.561 120.300 0.014 0.000 2.512 154 Y HA 0.354 4.914 4.550 0.017 0.000 0.348 154 Y C 1.016 176.881 175.900 -0.058 0.000 0.990 154 Y CA -1.462 56.626 58.100 -0.020 0.000 1.033 154 Y CB 1.266 39.703 38.460 -0.038 0.000 1.259 154 Y HN 0.074 nan 8.280 nan 0.000 0.461 155 E N 0.433 120.701 120.200 0.114 0.000 2.478 155 E HA 0.370 4.728 4.350 0.014 0.000 0.194 155 E C -0.047 176.547 176.600 -0.011 0.000 1.045 155 E CA 1.018 57.426 56.400 0.013 0.000 0.868 155 E CB 0.215 29.919 29.700 0.008 0.000 0.885 155 E HN 0.861 nan 8.360 nan 0.000 0.505 156 D N 0.000 120.402 120.400 0.004 0.000 6.856 156 D HA 0.000 4.649 4.640 0.014 0.000 0.175 156 D CA 0.000 53.969 54.000 -0.051 0.000 0.868 156 D CB 0.000 40.769 40.800 -0.051 0.000 0.688 156 D HN 0.000 nan 8.370 nan 0.000 0.683