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 3dpi_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMSRPDQAAR RRAIAAELHV SPTFDARDEA ERRIGFVADY LRTAGLRACV DATA SEQUENCE LGISGGIDSS TAGRLAQLAV ERLRASGYDA RFVAMRLPYG AXXXEADARR DATA SEQUENCE ALAFVRADET LTVDVKPAAD AMLAALAAGG LAYLDHAQQD FVLGNIKARE DATA SEQUENCE RMIAQYAVAG ARNGVVIGTD HAAESVMGFF TKFGDGGADV LPLAGLTKRR DATA SEQUENCE VRALARMLGA DEPLVLKTPT ADLETLRPQR PXXHAYGITY EQIDDFLEGK DATA SEQUENCE PMDDAVAETV LRFYDATRHK RALP 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.603 174.600 0.005 0.000 1.055 0 S CA 0.000 58.205 58.200 0.008 0.000 1.107 0 S CB 0.000 63.203 63.200 0.006 0.000 0.593 1 M N 1.954 121.557 119.600 0.004 0.000 2.563 1 M HA 0.303 4.783 4.480 0.001 0.000 0.231 1 M C 0.650 176.953 176.300 0.005 0.000 1.136 1 M CA 0.511 55.814 55.300 0.004 0.000 1.026 1 M CB -0.239 32.362 32.600 0.003 0.000 1.597 1 M HN 0.283 nan 8.290 nan 0.000 0.495 2 S N 1.587 117.291 115.700 0.007 0.000 2.433 2 S HA 0.480 4.950 4.470 0.001 0.000 0.310 2 S C -0.075 174.531 174.600 0.009 0.000 1.097 2 S CA -0.625 57.579 58.200 0.007 0.000 1.103 2 S CB 0.764 63.969 63.200 0.009 0.000 0.992 2 S HN 0.442 nan 8.310 nan 0.000 0.469 3 R N 4.270 124.774 120.500 0.008 0.000 2.651 3 R HA 0.295 4.635 4.340 0.001 0.000 0.282 3 R C -2.445 173.859 176.300 0.006 0.000 1.565 3 R CA -1.350 54.755 56.100 0.009 0.000 1.661 3 R CB 0.472 30.777 30.300 0.008 0.000 1.189 3 R HN 0.563 nan 8.270 nan 0.000 0.621 4 P HA -0.049 nan 4.420 nan 0.000 0.265 4 P C -0.395 176.903 177.300 -0.003 0.000 1.187 4 P CA 0.071 63.171 63.100 -0.000 0.000 0.766 4 P CB 0.753 32.453 31.700 0.000 0.000 0.820 5 D N 0.544 120.937 120.400 -0.011 0.000 2.372 5 D HA -0.038 4.602 4.640 0.001 0.000 0.243 5 D C 1.468 177.753 176.300 -0.025 0.000 1.121 5 D CA -0.114 53.878 54.000 -0.014 0.000 0.898 5 D CB 0.805 41.593 40.800 -0.019 0.000 1.202 5 D HN 0.435 nan 8.370 nan 0.000 0.428 6 Q N 2.994 122.782 119.800 -0.020 0.000 2.133 6 Q HA -0.308 4.032 4.340 0.001 0.000 0.208 6 Q C 1.568 177.513 176.000 -0.091 0.000 0.991 6 Q CA 1.960 57.743 55.803 -0.032 0.000 0.867 6 Q CB -0.203 28.531 28.738 -0.007 0.000 0.911 6 Q HN 0.585 nan 8.270 nan 0.000 0.417 7 A N 0.675 123.445 122.820 -0.083 0.000 1.972 7 A HA -0.050 4.270 4.320 0.001 0.000 0.219 7 A C 2.287 179.806 177.584 -0.109 0.000 1.169 7 A CA 1.642 53.613 52.037 -0.109 0.000 0.635 7 A CB -0.862 18.093 19.000 -0.074 0.000 0.810 7 A HN 0.620 nan 8.150 nan 0.000 0.446 8 A N -0.105 122.669 122.820 -0.076 0.000 1.872 8 A HA -0.109 4.211 4.320 0.001 0.000 0.214 8 A C 2.248 179.784 177.584 -0.080 0.000 1.187 8 A CA 1.278 53.276 52.037 -0.065 0.000 0.614 8 A CB -0.460 18.517 19.000 -0.040 0.000 0.826 8 A HN 0.514 nan 8.150 nan 0.000 0.442 9 R N -0.513 119.938 120.500 -0.081 0.000 2.083 9 R HA -0.137 4.204 4.340 0.001 0.000 0.237 9 R C 2.387 178.591 176.300 -0.160 0.000 1.137 9 R CA 1.652 57.697 56.100 -0.093 0.000 0.951 9 R CB -0.393 29.875 30.300 -0.053 0.000 0.851 9 R HN 0.480 nan 8.270 nan 0.000 0.434 10 R N 0.358 120.711 120.500 -0.245 0.000 2.117 10 R HA -0.146 4.194 4.340 0.001 0.000 0.243 10 R C 2.325 178.487 176.300 -0.231 0.000 1.143 10 R CA 1.356 57.220 56.100 -0.393 0.000 0.968 10 R CB -0.374 29.559 30.300 -0.611 0.000 0.863 10 R HN 0.188 nan 8.270 nan 0.000 0.444 11 R N -0.191 120.214 120.500 -0.159 0.000 2.154 11 R HA -0.229 4.111 4.340 0.001 0.000 0.248 11 R C 1.356 177.607 176.300 -0.081 0.000 1.155 11 R CA 1.857 57.895 56.100 -0.104 0.000 0.979 11 R CB 0.053 30.308 30.300 -0.075 0.000 0.869 11 R HN 0.321 nan 8.270 nan 0.000 0.452 12 A N -0.948 121.820 122.820 -0.086 0.000 1.703 12 A HA 0.193 4.513 4.320 0.001 0.000 0.211 12 A C 1.678 179.226 177.584 -0.061 0.000 1.773 12 A CA -0.162 51.838 52.037 -0.063 0.000 1.186 12 A CB -0.230 18.733 19.000 -0.061 0.000 1.117 12 A HN 0.133 nan 8.150 nan 0.000 0.501 13 I N 1.288 121.791 120.570 -0.112 0.000 2.143 13 I HA -0.381 3.789 4.170 0.001 0.000 0.245 13 I C 2.882 178.998 176.117 -0.001 0.000 1.068 13 I CA 1.658 62.893 61.300 -0.108 0.000 1.326 13 I CB -0.305 37.560 38.000 -0.224 0.000 1.028 13 I HN 0.405 nan 8.210 nan 0.000 0.412 14 A N 0.508 123.316 122.820 -0.020 0.000 1.933 14 A HA -0.147 4.174 4.320 0.001 0.000 0.218 14 A C 2.516 180.087 177.584 -0.022 0.000 1.175 14 A CA 1.937 53.976 52.037 0.003 0.000 0.628 14 A CB -0.768 18.218 19.000 -0.023 0.000 0.814 14 A HN 0.473 nan 8.150 nan 0.000 0.444 15 A N -0.405 122.384 122.820 -0.051 0.000 1.968 15 A HA -0.097 4.224 4.320 0.001 0.000 0.217 15 A C 1.983 179.447 177.584 -0.200 0.000 1.169 15 A CA 1.594 53.577 52.037 -0.091 0.000 0.638 15 A CB -0.473 18.490 19.000 -0.062 0.000 0.812 15 A HN 0.688 nan 8.150 nan 0.000 0.446 16 E N 0.004 120.133 120.200 -0.119 0.000 2.118 16 E HA -0.143 4.207 4.350 0.001 0.000 0.195 16 E C 1.412 177.893 176.600 -0.198 0.000 0.992 16 E CA 1.138 57.468 56.400 -0.115 0.000 0.804 16 E CB -0.166 29.570 29.700 0.059 0.000 0.741 16 E HN 0.611 nan 8.360 nan 0.000 0.458 17 L N -0.687 120.490 121.223 -0.076 0.000 2.607 17 L HA 0.158 4.498 4.340 0.001 0.000 0.228 17 L C -0.098 176.832 176.870 0.099 0.000 1.123 17 L CA 0.256 55.131 54.840 0.059 0.000 0.890 17 L CB -0.221 41.927 42.059 0.149 0.000 1.103 17 L HN 0.299 nan 8.230 nan 0.000 0.468 18 H N -2.722 116.383 119.070 0.059 0.000 3.022 18 H HA -0.109 4.447 4.556 0.001 0.000 0.258 18 H C -0.019 175.329 175.328 0.033 0.000 1.212 18 H CA 0.072 56.142 56.048 0.037 0.000 1.126 18 H CB -2.089 27.686 29.762 0.022 0.000 1.267 18 H HN 0.045 nan 8.280 nan 0.000 0.345 19 V N 2.013 121.985 119.914 0.098 0.000 2.415 19 V HA 0.167 4.287 4.120 0.001 0.000 0.267 19 V C 1.009 177.138 176.094 0.058 0.000 1.042 19 V CA 0.373 62.714 62.300 0.067 0.000 1.000 19 V CB 1.049 32.898 31.823 0.044 0.000 1.015 19 V HN 0.506 nan 8.190 nan 0.000 0.478 20 S N 6.340 122.085 115.700 0.075 0.000 2.614 20 S HA 0.389 4.859 4.470 0.001 0.000 0.265 20 S C -1.373 173.261 174.600 0.056 0.000 1.303 20 S CA -1.007 57.233 58.200 0.068 0.000 1.000 20 S CB 1.076 64.326 63.200 0.084 0.000 0.935 20 S HN 0.564 nan 8.310 nan 0.000 0.551 21 P HA 0.086 nan 4.420 nan 0.000 0.217 21 P C 0.677 178.005 177.300 0.045 0.000 1.154 21 P CA 0.997 64.114 63.100 0.028 0.000 0.841 21 P CB -0.399 31.310 31.700 0.015 0.000 0.788 22 T N -3.032 111.557 114.554 0.058 0.000 2.940 22 T HA 0.610 4.960 4.350 0.001 0.000 0.288 22 T C -1.114 173.674 174.700 0.147 0.000 1.033 22 T CA -0.845 61.303 62.100 0.080 0.000 1.033 22 T CB 1.431 70.323 68.868 0.040 0.000 1.079 22 T HN -0.062 nan 8.240 nan 0.000 0.496 23 F N 1.629 121.571 119.950 -0.014 0.000 2.536 23 F HA 0.581 5.109 4.527 0.001 0.000 0.322 23 F C -1.465 174.326 175.800 -0.016 0.000 1.144 23 F CA -0.886 57.104 58.000 -0.016 0.000 0.924 23 F CB 1.824 40.812 39.000 -0.021 0.000 1.181 23 F HN 0.775 nan 8.300 nan 0.000 0.438 24 D N 4.515 124.516 120.400 -0.665 0.000 2.408 24 D HA 0.544 5.184 4.640 0.001 0.000 0.243 24 D C 0.369 176.114 176.300 -0.926 0.000 1.075 24 D CA -0.102 53.541 54.000 -0.595 0.000 0.832 24 D CB 2.148 42.779 40.800 -0.282 0.000 1.162 24 D HN 0.651 nan 8.370 nan 0.000 0.515 25 A N 4.410 126.748 122.820 -0.802 0.000 1.968 25 A HA -0.102 4.218 4.320 0.001 0.000 0.217 25 A C 2.046 179.490 177.584 -0.233 0.000 1.169 25 A CA 1.245 52.981 52.037 -0.503 0.000 0.638 25 A CB -0.374 18.574 19.000 -0.087 0.000 0.812 25 A HN 0.667 nan 8.150 nan 0.000 0.446 26 R N 0.579 120.971 120.500 -0.180 0.000 2.081 26 R HA -0.198 4.142 4.340 0.001 0.000 0.235 26 R C 1.068 177.310 176.300 -0.097 0.000 1.131 26 R CA 2.188 58.228 56.100 -0.100 0.000 0.960 26 R CB -0.321 29.933 30.300 -0.077 0.000 0.856 26 R HN 0.647 nan 8.270 nan 0.000 0.436 27 D N -1.086 119.236 120.400 -0.131 0.000 2.369 27 D HA -0.017 4.624 4.640 0.001 0.000 0.211 27 D C 1.039 177.281 176.300 -0.096 0.000 1.077 27 D CA -0.088 53.854 54.000 -0.096 0.000 0.842 27 D CB 0.299 41.052 40.800 -0.079 0.000 0.947 27 D HN 0.220 nan 8.370 nan 0.000 0.509 28 E N 0.654 120.769 120.200 -0.143 0.000 2.158 28 E HA -0.009 4.341 4.350 0.001 0.000 0.191 28 E C 2.044 178.629 176.600 -0.024 0.000 0.982 28 E CA 0.764 57.114 56.400 -0.084 0.000 0.823 28 E CB 0.078 29.718 29.700 -0.100 0.000 0.766 28 E HN 0.445 nan 8.360 nan 0.000 0.468 29 A N 1.796 124.597 122.820 -0.031 0.000 1.858 29 A HA -0.193 4.127 4.320 0.001 0.000 0.216 29 A C 2.131 179.714 177.584 -0.002 0.000 1.190 29 A CA 1.283 53.320 52.037 -0.001 0.000 0.617 29 A CB -0.384 18.615 19.000 -0.002 0.000 0.827 29 A HN 0.059 nan 8.150 nan 0.000 0.443 30 E N -0.118 120.073 120.200 -0.015 0.000 2.097 30 E HA -0.216 4.135 4.350 0.001 0.000 0.196 30 E C 2.130 178.733 176.600 0.005 0.000 1.000 30 E CA 1.244 57.638 56.400 -0.010 0.000 0.804 30 E CB -0.272 29.417 29.700 -0.019 0.000 0.740 30 E HN 0.570 nan 8.360 nan 0.000 0.454 31 R N 0.336 120.839 120.500 0.004 0.000 2.275 31 R HA 0.026 4.367 4.340 0.001 0.000 0.199 31 R C 1.869 178.207 176.300 0.063 0.000 0.989 31 R CA 0.399 56.514 56.100 0.023 0.000 1.016 31 R CB 0.080 30.381 30.300 0.001 0.000 0.918 31 R HN 0.030 nan 8.270 nan 0.000 0.473 32 R N -0.116 120.421 120.500 0.061 0.000 2.128 32 R HA 0.195 4.535 4.340 0.001 0.000 0.211 32 R C 2.284 178.668 176.300 0.141 0.000 1.067 32 R CA 0.539 56.706 56.100 0.110 0.000 1.010 32 R CB -0.009 30.332 30.300 0.067 0.000 0.922 32 R HN 0.133 nan 8.270 nan 0.000 0.457 33 I N 0.245 120.852 120.570 0.062 0.000 2.039 33 I HA -0.270 3.901 4.170 0.001 0.000 0.233 33 I C 2.470 178.607 176.117 0.034 0.000 1.040 33 I CA 1.900 63.214 61.300 0.023 0.000 1.308 33 I CB -1.154 36.844 38.000 -0.003 0.000 1.035 33 I HN 0.328 nan 8.210 nan 0.000 0.392 34 G N 0.815 109.640 108.800 0.041 0.000 2.545 34 G HA2 -0.357 3.603 3.960 0.001 0.000 0.222 34 G HA3 -0.357 3.603 3.960 0.001 0.000 0.222 34 G C 1.608 176.549 174.900 0.068 0.000 1.126 34 G CA 1.146 46.268 45.100 0.037 0.000 0.754 34 G HN 0.427 nan 8.290 nan 0.000 0.583 35 F N 1.238 121.180 119.950 -0.014 0.000 2.134 35 F HA -0.054 4.473 4.527 0.001 0.000 0.299 35 F C 2.537 178.347 175.800 0.018 0.000 1.097 35 F CA 1.484 59.484 58.000 0.001 0.000 1.264 35 F CB -0.481 38.513 39.000 -0.010 0.000 1.001 35 F HN 0.021 nan 8.300 nan 0.000 0.479 36 V N 0.858 120.582 119.914 -0.316 0.000 2.270 36 V HA -0.256 3.865 4.120 0.001 0.000 0.245 36 V C 2.837 178.777 176.094 -0.257 0.000 1.043 36 V CA 1.779 63.821 62.300 -0.430 0.000 1.014 36 V CB -1.525 30.186 31.823 -0.186 0.000 0.645 36 V HN 0.527 nan 8.190 nan 0.000 0.447 37 A N 0.516 123.248 122.820 -0.147 0.000 1.859 37 A HA -0.332 3.989 4.320 0.001 0.000 0.218 37 A C 1.937 179.429 177.584 -0.152 0.000 1.209 37 A CA 2.425 54.391 52.037 -0.118 0.000 0.639 37 A CB -1.044 17.906 19.000 -0.084 0.000 0.835 37 A HN 0.579 nan 8.150 nan 0.000 0.450 38 D N -1.886 118.436 120.400 -0.130 0.000 2.228 38 D HA -0.186 4.454 4.640 0.001 0.000 0.203 38 D C 1.596 177.812 176.300 -0.140 0.000 0.988 38 D CA 1.679 55.604 54.000 -0.126 0.000 0.864 38 D CB -0.498 40.272 40.800 -0.049 0.000 0.928 38 D HN 0.725 nan 8.370 nan 0.000 0.469 39 Y N 1.108 121.225 120.300 -0.306 0.000 2.263 39 Y HA -0.088 4.462 4.550 0.000 0.000 0.292 39 Y C 2.113 177.894 175.900 -0.198 0.000 1.130 39 Y CA 0.997 58.929 58.100 -0.280 0.000 1.179 39 Y CB -0.147 38.036 38.460 -0.460 0.000 0.998 39 Y HN -0.108 nan 8.280 nan 0.000 0.532 40 L N 0.130 121.339 121.223 -0.023 0.000 1.961 40 L HA -0.250 4.090 4.340 0.001 0.000 0.210 40 L C 2.686 179.441 176.870 -0.191 0.000 1.072 40 L CA 1.741 56.562 54.840 -0.032 0.000 0.749 40 L CB -0.685 41.391 42.059 0.028 0.000 0.889 40 L HN 0.172 nan 8.230 nan 0.000 0.432 41 R N -0.345 119.897 120.500 -0.430 0.000 2.122 41 R HA -0.189 4.151 4.340 0.001 0.000 0.236 41 R C 2.086 178.227 176.300 -0.266 0.000 1.129 41 R CA 2.079 57.829 56.100 -0.584 0.000 0.925 41 R CB -1.612 28.257 30.300 -0.719 0.000 0.850 41 R HN 0.313 nan 8.270 nan 0.000 0.431 42 T N 0.869 115.266 114.554 -0.262 0.000 2.848 42 T HA -0.158 4.192 4.350 0.001 0.000 0.269 42 T C 1.736 176.301 174.700 -0.226 0.000 1.081 42 T CA 1.609 63.581 62.100 -0.214 0.000 1.125 42 T CB -0.149 68.597 68.868 -0.203 0.000 0.848 42 T HN 0.524 nan 8.240 nan 0.000 0.503 43 A N -0.433 122.215 122.820 -0.286 0.000 2.115 43 A HA 0.575 4.896 4.320 0.001 0.000 0.211 43 A C 2.083 179.617 177.584 -0.083 0.000 1.169 43 A CA 0.989 52.883 52.037 -0.239 0.000 0.787 43 A CB -0.156 18.610 19.000 -0.390 0.000 0.858 43 A HN 0.658 nan 8.150 nan 0.000 0.474 44 G N -1.014 107.777 108.800 -0.015 0.000 2.213 44 G HA2 -0.200 3.761 3.960 0.001 0.000 0.236 44 G HA3 -0.200 3.761 3.960 0.001 0.000 0.236 44 G C 0.223 175.199 174.900 0.127 0.000 0.991 44 G CA 0.090 45.239 45.100 0.082 0.000 0.629 44 G HN 0.449 nan 8.290 nan 0.000 0.517 45 L N 0.378 121.662 121.223 0.101 0.000 2.506 45 L HA 0.366 4.707 4.340 0.001 0.000 0.281 45 L C 1.767 178.737 176.870 0.168 0.000 1.228 45 L CA -0.069 54.841 54.840 0.116 0.000 0.850 45 L CB 0.306 42.433 42.059 0.113 0.000 1.110 45 L HN 0.041 nan 8.230 nan 0.000 0.496 46 R N 1.521 122.083 120.500 0.103 0.000 2.476 46 R HA 0.471 4.812 4.340 0.001 0.000 0.276 46 R C -0.377 175.970 176.300 0.080 0.000 0.941 46 R CA 0.057 56.203 56.100 0.077 0.000 1.088 46 R CB 0.880 31.177 30.300 -0.005 0.000 1.216 46 R HN 0.704 nan 8.270 nan 0.000 0.533 47 A N 0.524 123.397 122.820 0.088 0.000 2.572 47 A HA 0.648 4.968 4.320 0.001 0.000 0.295 47 A C -0.602 177.044 177.584 0.104 0.000 1.072 47 A CA -0.703 51.386 52.037 0.086 0.000 0.691 47 A CB 1.178 20.207 19.000 0.049 0.000 1.291 47 A HN 0.286 nan 8.150 nan 0.000 0.404 48 C N -0.186 119.201 119.300 0.145 0.000 2.971 48 C HA 0.971 5.431 4.460 0.001 0.000 0.310 48 C C -0.610 174.484 174.990 0.174 0.000 1.285 48 C CA -0.841 58.272 59.018 0.157 0.000 1.593 48 C CB 0.712 28.554 27.740 0.169 0.000 2.076 48 C HN 0.883 nan 8.230 nan 0.000 0.472 49 V N 1.383 121.358 119.914 0.101 0.000 2.841 49 V HA 0.855 4.976 4.120 0.001 0.000 0.310 49 V C -0.951 175.171 176.094 0.048 0.000 1.090 49 V CA -0.351 61.933 62.300 -0.027 0.000 0.930 49 V CB 1.610 33.378 31.823 -0.092 0.000 1.014 49 V HN 0.984 nan 8.190 nan 0.000 0.425 50 L N 2.730 123.949 121.223 -0.007 0.000 2.526 50 L HA 0.842 5.182 4.340 0.001 0.000 0.263 50 L C 0.150 177.024 176.870 0.007 0.000 0.943 50 L CA 0.094 54.979 54.840 0.075 0.000 0.859 50 L CB 1.964 44.196 42.059 0.289 0.000 1.313 50 L HN 0.803 nan 8.230 nan 0.000 0.406 51 G N 5.367 114.173 108.800 0.011 0.000 2.354 51 G HA2 0.443 4.403 3.960 0.001 0.000 0.266 51 G HA3 0.443 4.403 3.960 0.001 0.000 0.266 51 G C -0.342 174.584 174.900 0.043 0.000 1.242 51 G CA -0.337 44.771 45.100 0.014 0.000 0.923 51 G HN 0.441 nan 8.290 nan 0.000 0.476 52 I N 3.560 124.154 120.570 0.040 0.000 2.287 52 I HA 0.088 4.259 4.170 0.001 0.000 0.290 52 I C 1.518 177.663 176.117 0.047 0.000 1.069 52 I CA -0.430 60.908 61.300 0.062 0.000 1.237 52 I CB 0.755 38.797 38.000 0.070 0.000 1.418 52 I HN 0.597 nan 8.210 nan 0.000 0.481 53 S N 3.629 119.356 115.700 0.045 0.000 2.501 53 S HA 0.128 4.598 4.470 0.001 0.000 0.220 53 S C 1.454 176.071 174.600 0.028 0.000 0.997 53 S CA 0.538 58.757 58.200 0.031 0.000 0.919 53 S CB 0.363 63.576 63.200 0.021 0.000 0.778 53 S HN 0.938 nan 8.310 nan 0.000 0.523 54 G N 0.232 109.054 108.800 0.037 0.000 2.232 54 G HA2 -0.067 3.894 3.960 0.001 0.000 0.226 54 G HA3 -0.067 3.894 3.960 0.001 0.000 0.226 54 G C 0.379 175.288 174.900 0.015 0.000 0.996 54 G CA -0.202 44.915 45.100 0.028 0.000 0.626 54 G HN 1.092 nan 8.290 nan 0.000 0.509 55 G N -0.521 108.288 108.800 0.015 0.000 2.451 55 G HA2 0.589 4.549 3.960 0.001 0.000 0.303 55 G HA3 0.589 4.549 3.960 0.001 0.000 0.303 55 G C 0.900 175.803 174.900 0.006 0.000 1.166 55 G CA 0.041 45.142 45.100 0.001 0.000 0.884 55 G HN 0.536 nan 8.290 nan 0.000 0.514 56 I N 0.106 120.666 120.570 -0.016 0.000 2.394 56 I HA -0.052 4.118 4.170 0.001 0.000 0.251 56 I C 1.878 177.997 176.117 0.004 0.000 1.136 56 I CA 1.115 62.400 61.300 -0.026 0.000 1.425 56 I CB -0.035 37.925 38.000 -0.066 0.000 1.079 56 I HN 0.444 nan 8.210 nan 0.000 0.425 57 D N -0.180 120.228 120.400 0.014 0.000 2.097 57 D HA -0.153 4.487 4.640 0.001 0.000 0.197 57 D C 2.466 178.803 176.300 0.063 0.000 0.984 57 D CA 1.790 55.818 54.000 0.047 0.000 0.826 57 D CB -0.457 40.392 40.800 0.083 0.000 0.973 57 D HN 0.473 nan 8.370 nan 0.000 0.460 58 S N -0.064 115.673 115.700 0.061 0.000 2.402 58 S HA -0.067 4.403 4.470 0.001 0.000 0.229 58 S C 2.104 176.773 174.600 0.115 0.000 1.021 58 S CA 0.995 59.243 58.200 0.081 0.000 0.974 58 S CB -0.256 62.987 63.200 0.071 0.000 0.800 58 S HN 0.014 nan 8.310 nan 0.000 0.484 59 S N 1.722 117.494 115.700 0.121 0.000 2.382 59 S HA -0.074 4.397 4.470 0.001 0.000 0.228 59 S C 2.015 176.771 174.600 0.260 0.000 1.027 59 S CA 1.754 60.080 58.200 0.210 0.000 0.991 59 S CB -0.795 62.502 63.200 0.163 0.000 0.823 59 S HN 0.742 nan 8.310 nan 0.000 0.469 60 T N 2.094 116.748 114.554 0.166 0.000 2.809 60 T HA 0.130 4.481 4.350 0.001 0.000 0.260 60 T C 2.214 176.963 174.700 0.081 0.000 1.039 60 T CA 1.000 63.189 62.100 0.148 0.000 1.141 60 T CB -0.469 68.447 68.868 0.081 0.000 0.869 60 T HN 0.424 nan 8.240 nan 0.000 0.437 61 A N 1.512 124.368 122.820 0.061 0.000 1.933 61 A HA 0.110 4.431 4.320 0.001 0.000 0.218 61 A C 2.540 180.101 177.584 -0.039 0.000 1.175 61 A CA 1.888 53.939 52.037 0.022 0.000 0.628 61 A CB -1.375 17.652 19.000 0.044 0.000 0.814 61 A HN 0.499 nan 8.150 nan 0.000 0.444 62 G N -0.358 108.454 108.800 0.021 0.000 2.453 62 G HA2 -0.268 3.693 3.960 0.001 0.000 0.215 62 G HA3 -0.268 3.693 3.960 0.001 0.000 0.215 62 G C 1.698 176.466 174.900 -0.221 0.000 1.201 62 G CA 1.258 46.359 45.100 0.003 0.000 0.784 62 G HN 0.515 nan 8.290 nan 0.000 0.545 63 R N 0.435 120.866 120.500 -0.114 0.000 2.091 63 R HA 0.072 4.412 4.340 0.001 0.000 0.238 63 R C 2.573 178.737 176.300 -0.226 0.000 1.136 63 R CA 1.160 57.125 56.100 -0.225 0.000 0.959 63 R CB -0.862 29.294 30.300 -0.240 0.000 0.856 63 R HN 0.413 nan 8.270 nan 0.000 0.437 64 L N -0.468 120.659 121.223 -0.161 0.000 2.131 64 L HA -0.116 4.224 4.340 0.001 0.000 0.210 64 L C 2.362 179.091 176.870 -0.235 0.000 1.092 64 L CA 1.365 56.121 54.840 -0.139 0.000 0.759 64 L CB -0.503 41.515 42.059 -0.067 0.000 0.903 64 L HN 0.351 nan 8.230 nan 0.000 0.435 65 A N -0.801 121.765 122.820 -0.423 0.000 1.970 65 A HA -0.211 4.109 4.320 0.001 0.000 0.216 65 A C 2.172 179.360 177.584 -0.660 0.000 1.170 65 A CA 1.271 52.938 52.037 -0.617 0.000 0.645 65 A CB -0.321 18.100 19.000 -0.965 0.000 0.816 65 A HN 0.363 nan 8.150 nan 0.000 0.447 66 Q N -0.076 119.315 119.800 -0.681 0.000 2.230 66 Q HA 0.049 4.389 4.340 0.001 0.000 0.202 66 Q C 1.663 177.562 176.000 -0.168 0.000 0.963 66 Q CA 1.357 56.965 55.803 -0.326 0.000 0.866 66 Q CB -0.470 28.169 28.738 -0.165 0.000 0.931 66 Q HN 0.635 nan 8.270 nan 0.000 0.452 67 L N -0.574 120.543 121.223 -0.176 0.000 2.179 67 L HA 0.060 4.400 4.340 0.001 0.000 0.208 67 L C 2.306 179.125 176.870 -0.085 0.000 1.096 67 L CA 0.779 55.554 54.840 -0.108 0.000 0.779 67 L CB -0.606 41.395 42.059 -0.096 0.000 0.922 67 L HN 0.247 nan 8.230 nan 0.000 0.443 68 A N 0.292 123.046 122.820 -0.109 0.000 1.877 68 A HA -0.186 4.134 4.320 0.001 0.000 0.216 68 A C 2.338 179.894 177.584 -0.048 0.000 1.186 68 A CA 2.100 54.089 52.037 -0.080 0.000 0.620 68 A CB -0.965 17.974 19.000 -0.101 0.000 0.822 68 A HN 0.304 nan 8.150 nan 0.000 0.443 69 V N -2.402 117.487 119.914 -0.041 0.000 2.548 69 V HA -0.146 3.974 4.120 0.001 0.000 0.249 69 V C 1.847 177.953 176.094 0.019 0.000 1.055 69 V CA 2.271 64.582 62.300 0.018 0.000 1.065 69 V CB -0.896 30.962 31.823 0.059 0.000 0.681 69 V HN 0.574 nan 8.190 nan 0.000 0.462 70 E N 0.373 120.571 120.200 -0.005 0.000 2.204 70 E HA -0.175 4.175 4.350 0.001 0.000 0.194 70 E C 2.353 178.954 176.600 0.002 0.000 0.989 70 E CA 1.198 57.598 56.400 -0.001 0.000 0.824 70 E CB -0.072 29.619 29.700 -0.016 0.000 0.756 70 E HN 0.707 nan 8.360 nan 0.000 0.477 71 R N 0.578 121.075 120.500 -0.005 0.000 2.062 71 R HA -0.044 4.297 4.340 0.001 0.000 0.226 71 R C 2.283 178.591 176.300 0.013 0.000 1.125 71 R CA 0.602 56.700 56.100 -0.003 0.000 0.966 71 R CB -0.205 30.086 30.300 -0.015 0.000 0.861 71 R HN 0.121 nan 8.270 nan 0.000 0.433 72 L N 0.870 122.107 121.223 0.024 0.000 2.013 72 L HA -0.257 4.083 4.340 0.001 0.000 0.212 72 L C 2.781 179.706 176.870 0.093 0.000 1.073 72 L CA 1.793 56.670 54.840 0.062 0.000 0.753 72 L CB -0.466 41.658 42.059 0.108 0.000 0.890 72 L HN 0.317 nan 8.230 nan 0.000 0.432 73 R N -0.264 120.280 120.500 0.073 0.000 2.122 73 R HA -0.243 4.098 4.340 0.001 0.000 0.236 73 R C 2.307 178.635 176.300 0.047 0.000 1.129 73 R CA 1.621 57.756 56.100 0.059 0.000 0.925 73 R CB -0.964 29.357 30.300 0.036 0.000 0.850 73 R HN 0.405 nan 8.270 nan 0.000 0.431 74 A N 1.354 124.192 122.820 0.030 0.000 1.940 74 A HA -0.279 4.041 4.320 0.001 0.000 0.221 74 A C 2.229 179.829 177.584 0.027 0.000 1.190 74 A CA 2.362 54.412 52.037 0.022 0.000 0.647 74 A CB -0.841 18.166 19.000 0.012 0.000 0.821 74 A HN 0.501 nan 8.150 nan 0.000 0.457 75 S N -1.611 114.110 115.700 0.036 0.000 2.595 75 S HA 0.254 4.725 4.470 0.001 0.000 0.235 75 S C 1.531 176.169 174.600 0.063 0.000 0.974 75 S CA 1.399 59.621 58.200 0.038 0.000 0.942 75 S CB -0.600 62.615 63.200 0.026 0.000 0.766 75 S HN 2.081 nan 8.310 nan 0.000 0.536 76 G N -0.049 108.791 108.800 0.067 0.000 2.284 76 G HA2 -0.319 3.642 3.960 0.001 0.000 0.230 76 G HA3 -0.319 3.642 3.960 0.001 0.000 0.230 76 G C 0.036 174.993 174.900 0.095 0.000 1.021 76 G CA 0.184 45.323 45.100 0.064 0.000 0.619 76 G HN 0.743 nan 8.290 nan 0.000 0.510 77 Y N 3.130 123.426 120.300 -0.007 0.000 2.640 77 Y HA 0.506 5.056 4.550 0.000 0.000 0.355 77 Y C 0.539 176.436 175.900 -0.005 0.000 1.088 77 Y CA -0.553 57.542 58.100 -0.007 0.000 1.443 77 Y CB 0.215 38.668 38.460 -0.011 0.000 1.224 77 Y HN 0.212 nan 8.280 nan 0.000 0.516 78 D N 4.414 124.699 120.400 -0.192 0.000 2.443 78 D HA 0.469 5.109 4.640 0.001 0.000 0.239 78 D C -0.821 175.422 176.300 -0.095 0.000 1.136 78 D CA 0.913 54.845 54.000 -0.113 0.000 0.879 78 D CB 0.827 41.554 40.800 -0.121 0.000 1.195 78 D HN 0.772 nan 8.370 nan 0.000 0.443 79 A N 2.912 125.744 122.820 0.019 0.000 2.567 79 A HA 0.729 5.049 4.320 0.001 0.000 0.291 79 A C -1.020 176.604 177.584 0.068 0.000 1.048 79 A CA -0.789 51.288 52.037 0.067 0.000 0.661 79 A CB 1.181 20.284 19.000 0.172 0.000 1.288 79 A HN 0.541 nan 8.150 nan 0.000 0.424 80 R N -0.769 119.781 120.500 0.082 0.000 2.739 80 R HA 0.628 4.969 4.340 0.001 0.000 0.271 80 R C -1.975 174.423 176.300 0.163 0.000 1.010 80 R CA -0.578 55.579 56.100 0.095 0.000 0.897 80 R CB 2.117 32.444 30.300 0.046 0.000 1.236 80 R HN 0.705 nan 8.270 nan 0.000 0.466 81 F N 2.035 121.980 119.950 -0.008 0.000 2.467 81 F HA 0.481 5.009 4.527 0.001 0.000 0.336 81 F C -1.031 174.759 175.800 -0.017 0.000 1.123 81 F CA -0.977 57.014 58.000 -0.014 0.000 0.964 81 F CB 1.466 40.453 39.000 -0.021 0.000 1.136 81 F HN 0.096 nan 8.300 nan 0.000 0.447 82 V N 6.742 126.304 119.914 -0.588 0.000 2.328 82 V HA 0.640 4.760 4.120 0.001 0.000 0.278 82 V C 0.309 175.845 176.094 -0.930 0.000 1.021 82 V CA -0.779 61.171 62.300 -0.585 0.000 0.838 82 V CB 0.599 32.260 31.823 -0.271 0.000 0.999 82 V HN 0.999 nan 8.190 nan 0.000 0.447 83 A N 7.046 129.340 122.820 -0.876 0.000 2.388 83 A HA 0.798 5.119 4.320 0.001 0.000 0.257 83 A C -0.119 177.308 177.584 -0.261 0.000 1.095 83 A CA -0.229 51.481 52.037 -0.545 0.000 0.791 83 A CB 0.340 19.169 19.000 -0.285 0.000 1.029 83 A HN 0.818 nan 8.150 nan 0.000 0.489 84 M N 1.861 121.368 119.600 -0.156 0.000 2.321 84 M HA 0.399 4.880 4.480 0.001 0.000 0.315 84 M C -0.108 176.169 176.300 -0.039 0.000 1.052 84 M CA -0.617 54.631 55.300 -0.087 0.000 0.936 84 M CB 2.064 34.621 32.600 -0.071 0.000 1.639 84 M HN 0.794 nan 8.290 nan 0.000 0.433 85 R N 3.253 123.737 120.500 -0.027 0.000 2.254 85 R HA 0.563 4.904 4.340 0.001 0.000 0.318 85 R C -1.517 174.785 176.300 0.003 0.000 1.031 85 R CA -0.001 56.096 56.100 -0.004 0.000 0.905 85 R CB 0.440 30.739 30.300 -0.003 0.000 1.050 85 R HN 0.832 nan 8.270 nan 0.000 0.456 86 L N 7.394 128.628 121.223 0.018 0.000 2.637 86 L HA 0.411 4.751 4.340 0.001 0.000 0.241 86 L C -2.071 174.829 176.870 0.050 0.000 1.398 86 L CA -1.924 52.933 54.840 0.029 0.000 0.895 86 L CB 1.370 43.449 42.059 0.033 0.000 1.183 86 L HN 0.585 nan 8.230 nan 0.000 0.497 87 P HA -0.091 nan 4.420 nan 0.000 0.271 87 P C -1.071 176.288 177.300 0.098 0.000 1.218 87 P CA 0.006 63.142 63.100 0.060 0.000 0.780 87 P CB 0.749 32.464 31.700 0.025 0.000 0.901 88 Y N 2.694 122.995 120.300 0.002 0.000 2.751 88 Y HA 0.433 4.983 4.550 -0.000 0.000 0.333 88 Y C 1.106 177.005 175.900 -0.001 0.000 1.122 88 Y CA 0.922 59.023 58.100 0.002 0.000 1.367 88 Y CB -0.407 38.055 38.460 0.003 0.000 1.242 88 Y HN 0.898 nan 8.280 nan 0.000 0.505 89 G N 3.040 111.657 108.800 -0.305 0.000 2.574 89 G HA2 -0.102 3.859 3.960 0.001 0.000 0.286 89 G HA3 -0.102 3.859 3.960 0.001 0.000 0.286 89 G C -0.227 174.611 174.900 -0.103 0.000 1.212 89 G CA 0.067 45.012 45.100 -0.258 0.000 0.979 89 G HN 1.300 nan 8.290 nan 0.000 0.557 95 A N 2.352 125.179 122.820 0.011 0.000 1.930 95 A HA -0.169 4.152 4.320 0.001 0.000 0.217 95 A C 1.401 178.992 177.584 0.012 0.000 1.175 95 A CA 1.706 53.750 52.037 0.011 0.000 0.627 95 A CB -0.168 18.836 19.000 0.007 0.000 0.815 95 A HN 0.493 nan 8.150 nan 0.000 0.443 96 D N 0.443 120.850 120.400 0.011 0.000 2.097 96 D HA -0.095 4.546 4.640 0.001 0.000 0.195 96 D C 2.251 178.564 176.300 0.021 0.000 0.989 96 D CA 1.680 55.686 54.000 0.011 0.000 0.827 96 D CB -0.556 40.247 40.800 0.005 0.000 0.966 96 D HN 0.413 nan 8.370 nan 0.000 0.456 97 A N 1.268 124.103 122.820 0.024 0.000 1.902 97 A HA -0.190 4.131 4.320 0.001 0.000 0.217 97 A C 2.162 179.769 177.584 0.038 0.000 1.181 97 A CA 1.250 53.306 52.037 0.032 0.000 0.623 97 A CB -0.462 18.555 19.000 0.028 0.000 0.818 97 A HN 0.134 nan 8.150 nan 0.000 0.443 98 R N -0.954 119.564 120.500 0.030 0.000 2.120 98 R HA -0.134 4.206 4.340 0.001 0.000 0.234 98 R C 2.450 178.776 176.300 0.043 0.000 1.123 98 R CA 1.526 57.645 56.100 0.031 0.000 0.975 98 R CB -0.304 30.009 30.300 0.022 0.000 0.866 98 R HN 0.612 nan 8.270 nan 0.000 0.446 99 R N 0.771 121.297 120.500 0.043 0.000 2.093 99 R HA -0.021 4.320 4.340 0.001 0.000 0.224 99 R C 2.183 178.536 176.300 0.088 0.000 1.101 99 R CA 1.179 57.310 56.100 0.052 0.000 0.979 99 R CB -0.136 30.182 30.300 0.030 0.000 0.877 99 R HN 0.183 nan 8.270 nan 0.000 0.441 100 A N 1.203 124.076 122.820 0.088 0.000 1.902 100 A HA -0.120 4.201 4.320 0.001 0.000 0.217 100 A C 2.151 179.842 177.584 0.178 0.000 1.181 100 A CA 1.137 53.260 52.037 0.144 0.000 0.623 100 A CB -0.549 18.518 19.000 0.112 0.000 0.818 100 A HN 0.344 nan 8.150 nan 0.000 0.443 101 L N -0.708 120.583 121.223 0.113 0.000 2.042 101 L HA -0.227 4.114 4.340 0.001 0.000 0.210 101 L C 3.076 179.999 176.870 0.089 0.000 1.076 101 L CA 1.113 56.007 54.840 0.090 0.000 0.749 101 L CB -0.507 41.583 42.059 0.052 0.000 0.893 101 L HN 0.439 nan 8.230 nan 0.000 0.432 102 A N -0.488 122.389 122.820 0.096 0.000 2.024 102 A HA -0.274 4.047 4.320 0.001 0.000 0.220 102 A C 2.120 179.781 177.584 0.128 0.000 1.164 102 A CA 1.735 53.827 52.037 0.091 0.000 0.643 102 A CB -0.724 18.326 19.000 0.083 0.000 0.806 102 A HN 0.488 nan 8.150 nan 0.000 0.451 103 F N -0.130 119.835 119.950 0.025 0.000 2.335 103 F HA 0.034 4.561 4.527 0.001 0.000 0.296 103 F C 1.962 177.782 175.800 0.034 0.000 1.091 103 F CA 1.263 59.277 58.000 0.024 0.000 1.399 103 F CB -0.065 38.946 39.000 0.018 0.000 1.067 103 F HN -0.010 nan 8.300 nan 0.000 0.520 104 V N 0.584 120.423 119.914 -0.126 0.000 2.379 104 V HA -0.103 4.017 4.120 0.001 0.000 0.245 104 V C 0.962 176.978 176.094 -0.131 0.000 1.044 104 V CA 1.343 63.524 62.300 -0.198 0.000 1.036 104 V CB -0.766 31.101 31.823 0.073 0.000 0.664 104 V HN 0.346 nan 8.190 nan 0.000 0.453 105 R N -0.359 120.116 120.500 -0.043 0.000 3.146 105 R HA -0.159 4.181 4.340 0.001 0.000 0.250 105 R C 0.235 176.556 176.300 0.036 0.000 0.912 105 R CA 0.240 56.330 56.100 -0.017 0.000 0.633 105 R CB -1.621 28.645 30.300 -0.057 0.000 1.180 105 R HN 0.563 nan 8.270 nan 0.000 0.464 106 A N 0.524 123.395 122.820 0.085 0.000 2.386 106 A HA 0.141 4.461 4.320 0.001 0.000 0.248 106 A C 1.223 178.850 177.584 0.071 0.000 1.082 106 A CA -0.192 51.941 52.037 0.160 0.000 0.789 106 A CB 0.376 19.393 19.000 0.027 0.000 1.025 106 A HN 0.383 nan 8.150 nan 0.000 0.490 107 D N -0.032 120.428 120.400 0.100 0.000 2.149 107 D HA -0.124 4.516 4.640 0.001 0.000 0.194 107 D C 0.631 176.924 176.300 -0.013 0.000 1.001 107 D CA 2.083 56.106 54.000 0.039 0.000 0.849 107 D CB 0.298 41.130 40.800 0.054 0.000 0.939 107 D HN 0.769 nan 8.370 nan 0.000 0.449 108 E N -1.321 118.840 120.200 -0.064 0.000 2.352 108 E HA 0.296 4.647 4.350 0.001 0.000 0.280 108 E C -1.548 174.970 176.600 -0.137 0.000 0.930 108 E CA -0.421 55.927 56.400 -0.086 0.000 0.765 108 E CB 1.763 31.413 29.700 -0.084 0.000 1.219 108 E HN -0.229 nan 8.360 nan 0.000 0.434 109 T N 3.785 118.281 114.554 -0.096 0.000 2.841 109 T HA 0.455 4.806 4.350 0.001 0.000 0.285 109 T C -0.650 174.005 174.700 -0.075 0.000 0.991 109 T CA -0.533 61.509 62.100 -0.098 0.000 0.966 109 T CB 0.507 69.339 68.868 -0.060 0.000 0.962 109 T HN 0.286 nan 8.240 nan 0.000 0.438 110 L N 2.711 123.885 121.223 -0.082 0.000 2.329 110 L HA 0.557 4.898 4.340 0.001 0.000 0.279 110 L C 0.156 177.001 176.870 -0.042 0.000 1.014 110 L CA -0.869 53.938 54.840 -0.056 0.000 0.814 110 L CB 1.914 43.940 42.059 -0.056 0.000 1.257 110 L HN 0.550 nan 8.230 nan 0.000 0.424 111 T N 2.629 117.166 114.554 -0.028 0.000 2.743 111 T HA 0.495 4.845 4.350 0.001 0.000 0.292 111 T C -0.263 174.428 174.700 -0.014 0.000 0.972 111 T CA -0.330 61.759 62.100 -0.018 0.000 0.967 111 T CB 1.414 70.273 68.868 -0.014 0.000 0.926 111 T HN 0.202 nan 8.240 nan 0.000 0.459 112 V N 3.549 123.458 119.914 -0.008 0.000 2.483 112 V HA 0.308 4.429 4.120 0.001 0.000 0.297 112 V C -0.314 175.783 176.094 0.005 0.000 1.027 112 V CA -1.055 61.243 62.300 -0.003 0.000 0.855 112 V CB 1.912 33.735 31.823 -0.000 0.000 0.995 112 V HN 0.771 nan 8.190 nan 0.000 0.424 113 D N 3.357 123.756 120.400 -0.002 0.000 2.339 113 D HA 0.174 4.815 4.640 0.001 0.000 0.256 113 D C 0.871 177.178 176.300 0.010 0.000 1.214 113 D CA -0.018 53.978 54.000 -0.007 0.000 0.877 113 D CB 1.952 42.731 40.800 -0.034 0.000 1.111 113 D HN 0.443 nan 8.370 nan 0.000 0.478 114 V N 2.224 122.165 119.914 0.045 0.000 3.647 114 V HA 0.114 4.235 4.120 0.001 0.000 0.279 114 V C 1.986 178.151 176.094 0.119 0.000 1.314 114 V CA 0.428 62.778 62.300 0.083 0.000 1.125 114 V CB -0.319 31.571 31.823 0.113 0.000 0.907 114 V HN 0.439 nan 8.190 nan 0.000 0.434 115 K N 1.633 122.050 120.400 0.029 0.000 2.026 115 K HA -0.058 4.263 4.320 0.001 0.000 0.208 115 K C -0.251 176.339 176.600 -0.017 0.000 1.048 115 K CA 1.976 58.201 56.287 -0.103 0.000 0.929 115 K CB -1.100 31.013 32.500 -0.645 0.000 0.713 115 K HN 0.450 nan 8.250 nan 0.000 0.439 116 P HA -0.126 nan 4.420 nan 0.000 0.216 116 P C 0.798 178.112 177.300 0.023 0.000 1.150 116 P CA 1.842 64.936 63.100 -0.011 0.000 0.837 116 P CB -0.007 31.682 31.700 -0.018 0.000 0.786 117 A N -0.114 122.728 122.820 0.038 0.000 1.872 117 A HA 0.013 4.334 4.320 0.001 0.000 0.214 117 A C 2.321 179.942 177.584 0.061 0.000 1.187 117 A CA 1.776 53.839 52.037 0.043 0.000 0.614 117 A CB -1.586 17.441 19.000 0.043 0.000 0.826 117 A HN 0.153 nan 8.150 nan 0.000 0.442 118 A N 0.385 123.265 122.820 0.099 0.000 1.873 118 A HA -0.258 4.062 4.320 0.001 0.000 0.218 118 A C 1.764 179.411 177.584 0.106 0.000 1.193 118 A CA 2.205 54.313 52.037 0.117 0.000 0.629 118 A CB -0.798 18.325 19.000 0.205 0.000 0.826 118 A HN 0.451 nan 8.150 nan 0.000 0.447 119 D N -0.260 120.216 120.400 0.127 0.000 2.144 119 D HA 0.000 4.641 4.640 0.001 0.000 0.199 119 D C 2.182 178.512 176.300 0.049 0.000 0.984 119 D CA 1.433 55.489 54.000 0.093 0.000 0.834 119 D CB -0.412 40.435 40.800 0.079 0.000 0.955 119 D HN 0.441 nan 8.370 nan 0.000 0.465 120 A N 0.450 123.292 122.820 0.038 0.000 1.930 120 A HA -0.152 4.169 4.320 0.001 0.000 0.217 120 A C 2.096 179.692 177.584 0.020 0.000 1.175 120 A CA 1.584 53.634 52.037 0.022 0.000 0.627 120 A CB -0.436 18.575 19.000 0.018 0.000 0.815 120 A HN 0.193 nan 8.150 nan 0.000 0.443 121 M N -0.719 118.897 119.600 0.026 0.000 2.123 121 M HA 0.016 4.497 4.480 0.001 0.000 0.263 121 M C 1.854 178.163 176.300 0.015 0.000 1.069 121 M CA 1.617 56.928 55.300 0.019 0.000 1.133 121 M CB -0.711 31.902 32.600 0.021 0.000 1.356 121 M HN 0.286 nan 8.290 nan 0.000 0.415 122 L N 0.510 121.746 121.223 0.022 0.000 2.012 122 L HA -0.089 4.252 4.340 0.001 0.000 0.210 122 L C 2.345 179.219 176.870 0.006 0.000 1.073 122 L CA 2.297 57.147 54.840 0.016 0.000 0.748 122 L CB -1.104 40.970 42.059 0.025 0.000 0.891 122 L HN 0.388 nan 8.230 nan 0.000 0.431 123 A N -0.694 122.130 122.820 0.006 0.000 1.902 123 A HA -0.108 4.213 4.320 0.001 0.000 0.217 123 A C 2.421 179.999 177.584 -0.010 0.000 1.181 123 A CA 1.743 53.777 52.037 -0.005 0.000 0.623 123 A CB -1.171 17.828 19.000 -0.002 0.000 0.818 123 A HN 0.560 nan 8.150 nan 0.000 0.443 124 A N -0.569 122.249 122.820 -0.003 0.000 1.969 124 A HA 0.038 4.359 4.320 0.001 0.000 0.218 124 A C 2.139 179.720 177.584 -0.006 0.000 1.169 124 A CA 1.344 53.378 52.037 -0.004 0.000 0.635 124 A CB -0.517 18.483 19.000 0.000 0.000 0.810 124 A HN 0.463 nan 8.150 nan 0.000 0.445 125 L N -0.874 120.347 121.223 -0.004 0.000 2.056 125 L HA -0.170 4.171 4.340 0.001 0.000 0.207 125 L C 3.080 179.943 176.870 -0.012 0.000 1.078 125 L CA 1.056 55.894 54.840 -0.004 0.000 0.749 125 L CB -0.429 41.631 42.059 0.001 0.000 0.901 125 L HN 0.425 nan 8.230 nan 0.000 0.433 126 A N -0.135 122.670 122.820 -0.024 0.000 1.898 126 A HA -0.154 4.166 4.320 0.001 0.000 0.216 126 A C 2.501 180.050 177.584 -0.059 0.000 1.181 126 A CA 1.567 53.571 52.037 -0.054 0.000 0.620 126 A CB -0.740 18.216 19.000 -0.072 0.000 0.819 126 A HN 0.390 nan 8.150 nan 0.000 0.442 127 A N -0.716 122.080 122.820 -0.040 0.000 2.024 127 A HA 0.107 4.428 4.320 0.001 0.000 0.220 127 A C 2.162 179.736 177.584 -0.017 0.000 1.164 127 A CA 1.819 53.838 52.037 -0.030 0.000 0.643 127 A CB -0.966 18.023 19.000 -0.019 0.000 0.806 127 A HN 0.787 nan 8.150 nan 0.000 0.451 128 G N -2.699 106.094 108.800 -0.011 0.000 3.042 128 G HA2 0.387 4.348 3.960 0.001 0.000 0.212 128 G HA3 0.387 4.348 3.960 0.001 0.000 0.212 128 G C 0.986 175.890 174.900 0.008 0.000 1.166 128 G CA 0.586 45.686 45.100 -0.000 0.000 0.767 128 G HN 1.606 nan 8.290 nan 0.000 0.546 129 G N -0.705 108.098 108.800 0.005 0.000 2.205 129 G HA2 -0.182 3.778 3.960 0.001 0.000 0.180 129 G HA3 -0.182 3.778 3.960 0.001 0.000 0.180 129 G C 0.228 175.150 174.900 0.036 0.000 1.004 129 G CA 0.009 45.126 45.100 0.028 0.000 0.670 129 G HN 0.600 nan 8.290 nan 0.000 0.496 130 L N 1.871 123.104 121.223 0.016 0.000 2.387 130 L HA 0.811 5.152 4.340 0.001 0.000 0.267 130 L C 0.475 177.347 176.870 0.005 0.000 1.197 130 L CA 0.629 55.484 54.840 0.024 0.000 1.070 130 L CB -0.182 41.888 42.059 0.018 0.000 1.349 130 L HN 0.786 nan 8.230 nan 0.000 0.422 131 A N 1.982 124.812 122.820 0.016 0.000 2.552 131 A HA 0.634 4.954 4.320 0.001 0.000 0.288 131 A C -0.645 176.946 177.584 0.011 0.000 1.193 131 A CA -0.593 51.380 52.037 -0.107 0.000 0.713 131 A CB 0.442 19.253 19.000 -0.315 0.000 1.305 131 A HN 0.447 nan 8.150 nan 0.000 0.424 132 Y N -1.631 118.685 120.300 0.027 0.000 3.168 132 Y HA -0.174 4.377 4.550 0.002 0.000 0.207 132 Y C 0.039 175.959 175.900 0.033 0.000 1.280 132 Y CA 0.359 58.476 58.100 0.029 0.000 1.235 132 Y CB -2.057 36.415 38.460 0.020 0.000 1.370 132 Y HN 0.421 nan 8.280 nan 0.000 0.537 133 L N 1.844 123.134 121.223 0.112 0.000 2.331 133 L HA 0.232 4.572 4.340 0.001 0.000 0.278 133 L C 0.832 177.775 176.870 0.121 0.000 1.106 133 L CA -0.560 54.341 54.840 0.101 0.000 0.824 133 L CB 0.628 42.730 42.059 0.072 0.000 1.142 133 L HN 0.299 nan 8.230 nan 0.000 0.443 134 D N -0.136 120.330 120.400 0.111 0.000 2.414 134 D HA 0.000 4.641 4.640 0.001 0.000 0.251 134 D C 1.057 177.480 176.300 0.205 0.000 1.252 134 D CA -0.196 53.881 54.000 0.129 0.000 0.999 134 D CB 0.429 41.265 40.800 0.060 0.000 1.093 134 D HN 0.435 nan 8.370 nan 0.000 0.515 135 H N -0.916 118.182 119.070 0.047 0.000 2.422 135 H HA -0.112 4.445 4.556 0.001 0.000 0.298 135 H C 1.715 177.091 175.328 0.081 0.000 1.098 135 H CA 0.943 57.025 56.048 0.057 0.000 1.315 135 H CB 0.219 30.013 29.762 0.052 0.000 1.382 135 H HN 0.538 nan 8.280 nan 0.000 0.523 136 A N 0.743 123.682 122.820 0.197 0.000 1.943 136 A HA -0.097 4.223 4.320 0.001 0.000 0.213 136 A C 2.205 179.874 177.584 0.142 0.000 1.181 136 A CA 0.515 52.654 52.037 0.170 0.000 0.653 136 A CB -0.133 18.906 19.000 0.065 0.000 0.833 136 A HN 0.356 nan 8.150 nan 0.000 0.451 137 Q N -0.582 119.255 119.800 0.061 0.000 2.124 137 Q HA -0.254 4.086 4.340 0.001 0.000 0.202 137 Q C 2.257 178.333 176.000 0.127 0.000 0.977 137 Q CA 1.800 57.634 55.803 0.052 0.000 0.850 137 Q CB -0.182 28.577 28.738 0.035 0.000 0.901 137 Q HN 0.831 nan 8.270 nan 0.000 0.429 138 Q N 0.672 120.545 119.800 0.122 0.000 2.079 138 Q HA -0.216 4.124 4.340 0.001 0.000 0.200 138 Q C 1.623 177.686 176.000 0.106 0.000 0.974 138 Q CA 1.509 57.369 55.803 0.095 0.000 0.840 138 Q CB 0.002 28.779 28.738 0.065 0.000 0.898 138 Q HN 0.262 nan 8.270 nan 0.000 0.430 139 D N -0.277 120.209 120.400 0.143 0.000 2.126 139 D HA -0.209 4.431 4.640 0.001 0.000 0.190 139 D C 1.509 177.898 176.300 0.149 0.000 1.001 139 D CA 1.520 55.601 54.000 0.134 0.000 0.841 139 D CB -0.353 40.573 40.800 0.209 0.000 0.949 139 D HN 0.332 nan 8.370 nan 0.000 0.446 140 F N -0.428 119.537 119.950 0.026 0.000 2.186 140 F HA -0.109 4.419 4.527 0.000 0.000 0.299 140 F C 2.546 178.364 175.800 0.029 0.000 1.090 140 F CA 0.387 58.411 58.000 0.041 0.000 1.307 140 F CB -0.085 38.942 39.000 0.045 0.000 1.019 140 F HN -0.101 nan 8.300 nan 0.000 0.489 141 V N -0.193 119.834 119.914 0.187 0.000 2.358 141 V HA -0.273 3.847 4.120 0.001 0.000 0.246 141 V C 2.188 178.305 176.094 0.038 0.000 1.047 141 V CA 1.375 63.728 62.300 0.089 0.000 1.035 141 V CB -0.572 31.291 31.823 0.067 0.000 0.658 141 V HN 0.242 nan 8.190 nan 0.000 0.452 142 L N 1.321 122.559 121.223 0.024 0.000 2.131 142 L HA 0.007 4.348 4.340 0.001 0.000 0.210 142 L C 2.294 179.130 176.870 -0.057 0.000 1.092 142 L CA 2.172 56.995 54.840 -0.029 0.000 0.759 142 L CB -1.312 40.711 42.059 -0.060 0.000 0.903 142 L HN 0.277 nan 8.230 nan 0.000 0.435 143 G N -0.701 108.078 108.800 -0.036 0.000 2.421 143 G HA2 -0.352 3.608 3.960 0.001 0.000 0.216 143 G HA3 -0.352 3.608 3.960 0.001 0.000 0.216 143 G C 1.565 176.523 174.900 0.097 0.000 1.171 143 G CA 0.787 45.884 45.100 -0.006 0.000 0.775 143 G HN 0.514 nan 8.290 nan 0.000 0.543 144 N N 0.343 119.064 118.700 0.036 0.000 2.120 144 N HA -0.065 4.675 4.740 0.001 0.000 0.188 144 N C 2.378 177.858 175.510 -0.049 0.000 1.024 144 N CA 0.943 53.931 53.050 -0.104 0.000 0.852 144 N CB -0.118 38.206 38.487 -0.272 0.000 1.003 144 N HN 0.353 nan 8.380 nan 0.000 0.424 145 I N 1.355 121.910 120.570 -0.026 0.000 2.163 145 I HA -0.279 3.892 4.170 0.001 0.000 0.243 145 I C 2.308 178.432 176.117 0.013 0.000 1.085 145 I CA 1.302 62.597 61.300 -0.009 0.000 1.347 145 I CB -0.098 37.902 38.000 -0.001 0.000 1.044 145 I HN 0.107 nan 8.210 nan 0.000 0.408 146 K N 0.716 121.117 120.400 0.003 0.000 2.032 146 K HA -0.165 4.155 4.320 0.001 0.000 0.209 146 K C 2.243 178.876 176.600 0.055 0.000 1.048 146 K CA 1.624 57.919 56.287 0.012 0.000 0.927 146 K CB -0.381 32.072 32.500 -0.079 0.000 0.712 146 K HN 0.323 nan 8.250 nan 0.000 0.441 147 A N 1.365 124.240 122.820 0.092 0.000 1.940 147 A HA -0.203 4.118 4.320 0.001 0.000 0.219 147 A C 2.021 179.667 177.584 0.105 0.000 1.176 147 A CA 1.598 53.721 52.037 0.143 0.000 0.631 147 A CB -0.374 18.827 19.000 0.336 0.000 0.814 147 A HN 0.221 nan 8.150 nan 0.000 0.446 148 R N -0.910 119.628 120.500 0.064 0.000 2.161 148 R HA 0.009 4.349 4.340 0.001 0.000 0.213 148 R C 1.861 178.199 176.300 0.063 0.000 1.055 148 R CA 0.792 56.923 56.100 0.052 0.000 0.996 148 R CB -0.093 30.212 30.300 0.009 0.000 0.901 148 R HN 0.466 nan 8.270 nan 0.000 0.456 149 E N 0.902 121.136 120.200 0.058 0.000 2.110 149 E HA -0.160 4.190 4.350 0.001 0.000 0.193 149 E C 1.905 178.549 176.600 0.073 0.000 0.988 149 E CA 1.066 57.504 56.400 0.063 0.000 0.804 149 E CB -0.029 29.711 29.700 0.066 0.000 0.745 149 E HN 0.303 nan 8.360 nan 0.000 0.458 150 R N -0.072 120.473 120.500 0.075 0.000 2.096 150 R HA -0.032 4.309 4.340 0.001 0.000 0.235 150 R C 2.358 178.703 176.300 0.076 0.000 1.127 150 R CA 1.152 57.294 56.100 0.069 0.000 0.968 150 R CB -0.147 30.192 30.300 0.065 0.000 0.861 150 R HN 0.132 nan 8.270 nan 0.000 0.440 151 M N 0.316 119.977 119.600 0.102 0.000 2.159 151 M HA -0.118 4.362 4.480 0.001 0.000 0.263 151 M C 2.251 178.687 176.300 0.227 0.000 1.063 151 M CA 1.465 56.857 55.300 0.154 0.000 1.110 151 M CB -0.634 32.084 32.600 0.197 0.000 1.374 151 M HN 0.159 nan 8.290 nan 0.000 0.411 152 I N 0.088 120.759 120.570 0.169 0.000 2.163 152 I HA -0.282 3.888 4.170 0.001 0.000 0.243 152 I C 2.571 178.767 176.117 0.132 0.000 1.085 152 I CA 1.292 62.684 61.300 0.155 0.000 1.347 152 I CB -0.679 37.373 38.000 0.086 0.000 1.044 152 I HN 0.216 nan 8.210 nan 0.000 0.408 153 A N 0.405 123.276 122.820 0.086 0.000 1.908 153 A HA -0.279 4.041 4.320 0.001 0.000 0.218 153 A C 2.241 179.846 177.584 0.036 0.000 1.181 153 A CA 1.801 53.869 52.037 0.052 0.000 0.627 153 A CB -0.665 18.355 19.000 0.034 0.000 0.818 153 A HN 0.501 nan 8.150 nan 0.000 0.445 154 Q N -1.888 117.922 119.800 0.017 0.000 2.079 154 Q HA -0.165 4.176 4.340 0.001 0.000 0.200 154 Q C 1.959 177.908 176.000 -0.086 0.000 0.974 154 Q CA 1.678 57.443 55.803 -0.064 0.000 0.840 154 Q CB -0.349 28.315 28.738 -0.124 0.000 0.898 154 Q HN 0.784 nan 8.270 nan 0.000 0.430 155 Y N 0.579 120.891 120.300 0.020 0.000 2.207 155 Y HA -0.248 4.303 4.550 0.001 0.000 0.287 155 Y C 2.399 178.309 175.900 0.016 0.000 1.156 155 Y CA 1.150 59.263 58.100 0.021 0.000 1.182 155 Y CB -0.541 37.933 38.460 0.023 0.000 0.979 155 Y HN 0.160 nan 8.280 nan 0.000 0.521 156 A N -0.662 122.252 122.820 0.156 0.000 1.877 156 A HA -0.152 4.169 4.320 0.001 0.000 0.216 156 A C 2.414 180.031 177.584 0.055 0.000 1.186 156 A CA 1.979 54.071 52.037 0.090 0.000 0.620 156 A CB -1.189 17.848 19.000 0.062 0.000 0.822 156 A HN 0.235 nan 8.150 nan 0.000 0.443 157 V N -0.237 119.694 119.914 0.028 0.000 2.427 157 V HA -0.215 3.906 4.120 0.001 0.000 0.248 157 V C 3.009 179.107 176.094 0.007 0.000 1.051 157 V CA 1.863 64.165 62.300 0.002 0.000 1.048 157 V CB -1.101 30.704 31.823 -0.030 0.000 0.666 157 V HN 0.617 nan 8.190 nan 0.000 0.456 158 A N 0.407 123.234 122.820 0.011 0.000 1.898 158 A HA -0.013 4.307 4.320 0.001 0.000 0.216 158 A C 2.409 180.028 177.584 0.059 0.000 1.181 158 A CA 1.725 53.773 52.037 0.019 0.000 0.620 158 A CB -1.144 17.848 19.000 -0.014 0.000 0.819 158 A HN 0.500 nan 8.150 nan 0.000 0.442 159 G N -0.169 108.684 108.800 0.087 0.000 2.480 159 G HA2 -0.054 3.906 3.960 0.001 0.000 0.216 159 G HA3 -0.054 3.906 3.960 0.001 0.000 0.216 159 G C 1.787 176.717 174.900 0.049 0.000 1.200 159 G CA 1.623 46.772 45.100 0.081 0.000 0.782 159 G HN 0.860 nan 8.290 nan 0.000 0.554 160 A N 0.148 122.991 122.820 0.038 0.000 1.986 160 A HA -0.059 4.261 4.320 0.001 0.000 0.220 160 A C 2.239 179.833 177.584 0.017 0.000 1.171 160 A CA 1.464 53.514 52.037 0.023 0.000 0.640 160 A CB -0.165 18.844 19.000 0.015 0.000 0.811 160 A HN 0.327 nan 8.150 nan 0.000 0.451 161 R N -1.480 119.032 120.500 0.019 0.000 2.546 161 R HA 0.088 4.429 4.340 0.001 0.000 0.320 161 R C 0.107 176.421 176.300 0.024 0.000 1.021 161 R CA 0.305 56.413 56.100 0.014 0.000 1.088 161 R CB -0.398 29.905 30.300 0.005 0.000 1.278 161 R HN 0.561 nan 8.270 nan 0.000 0.557 162 N N 0.958 119.678 118.700 0.033 0.000 2.727 162 N HA -0.171 4.570 4.740 0.001 0.000 0.249 162 N C -0.432 175.111 175.510 0.055 0.000 1.048 162 N CA 1.076 54.151 53.050 0.042 0.000 0.714 162 N CB -0.788 37.717 38.487 0.030 0.000 0.959 162 N HN 0.505 nan 8.380 nan 0.000 0.544 163 G N -1.586 107.249 108.800 0.058 0.000 3.075 163 G HA2 0.771 4.732 3.960 0.001 0.000 0.253 163 G HA3 0.771 4.732 3.960 0.001 0.000 0.253 163 G C -0.379 174.567 174.900 0.077 0.000 1.353 163 G CA -0.132 45.009 45.100 0.069 0.000 1.051 163 G HN 0.921 nan 8.290 nan 0.000 0.553 164 V N -2.940 117.015 119.914 0.068 0.000 3.040 164 V HA 0.783 4.903 4.120 0.001 0.000 0.312 164 V C -0.470 175.598 176.094 -0.044 0.000 1.115 164 V CA -1.076 61.251 62.300 0.045 0.000 0.998 164 V CB 1.585 33.470 31.823 0.102 0.000 1.042 164 V HN 0.561 nan 8.190 nan 0.000 0.433 165 V N 4.479 124.297 119.914 -0.160 0.000 2.432 165 V HA 0.340 4.461 4.120 0.001 0.000 0.271 165 V C 0.295 176.318 176.094 -0.118 0.000 1.046 165 V CA -0.401 61.752 62.300 -0.245 0.000 0.945 165 V CB 0.901 32.337 31.823 -0.645 0.000 0.992 165 V HN 0.660 nan 8.190 nan 0.000 0.471 166 I N 4.544 125.092 120.570 -0.036 0.000 2.556 166 I HA 0.323 4.494 4.170 0.001 0.000 0.284 166 I C 0.978 177.091 176.117 -0.006 0.000 1.114 166 I CA 0.638 61.934 61.300 -0.007 0.000 1.418 166 I CB 0.714 38.745 38.000 0.052 0.000 1.394 166 I HN 0.687 nan 8.210 nan 0.000 0.552 167 G N 3.129 111.929 108.800 0.000 0.000 2.441 167 G HA2 0.476 4.437 3.960 0.001 0.000 0.334 167 G HA3 0.476 4.437 3.960 0.001 0.000 0.334 167 G C 0.523 175.438 174.900 0.026 0.000 1.161 167 G CA -0.231 44.878 45.100 0.015 0.000 0.935 167 G HN 0.660 nan 8.290 nan 0.000 0.488 168 T N -1.725 112.843 114.554 0.022 0.000 3.086 168 T HA 0.124 4.475 4.350 0.001 0.000 0.250 168 T C 0.063 174.752 174.700 -0.019 0.000 1.074 168 T CA -0.212 61.902 62.100 0.025 0.000 0.988 168 T CB -0.172 68.711 68.868 0.025 0.000 0.988 168 T HN 0.357 nan 8.240 nan 0.000 0.530 169 D N 3.343 123.717 120.400 -0.042 0.000 2.548 169 D HA 0.312 4.952 4.640 0.001 0.000 0.231 169 D C 0.363 176.626 176.300 -0.061 0.000 1.142 169 D CA 0.664 54.601 54.000 -0.106 0.000 0.866 169 D CB 0.188 40.969 40.800 -0.032 0.000 1.190 169 D HN 0.820 nan 8.370 nan 0.000 0.469 170 H N -2.017 117.049 119.070 -0.007 0.000 2.966 170 H HA 0.692 5.249 4.556 0.001 0.000 0.330 170 H C 0.393 175.718 175.328 -0.006 0.000 1.292 170 H CA -0.746 55.291 56.048 -0.019 0.000 1.127 170 H CB 0.702 30.428 29.762 -0.059 0.000 1.863 170 H HN 0.178 nan 8.280 nan 0.000 0.543 171 A N 0.708 123.657 122.820 0.215 0.000 1.902 171 A HA -0.021 4.299 4.320 0.001 0.000 0.217 171 A C 2.346 180.022 177.584 0.153 0.000 1.181 171 A CA 2.327 54.454 52.037 0.150 0.000 0.623 171 A CB -1.507 17.571 19.000 0.130 0.000 0.818 171 A HN 0.925 nan 8.150 nan 0.000 0.443 172 A N -0.455 122.521 122.820 0.259 0.000 1.933 172 A HA -0.186 4.135 4.320 0.001 0.000 0.218 172 A C 2.070 179.837 177.584 0.304 0.000 1.175 172 A CA 1.740 53.925 52.037 0.246 0.000 0.628 172 A CB -0.497 18.587 19.000 0.140 0.000 0.814 172 A HN 0.641 nan 8.150 nan 0.000 0.444 173 E N 0.385 120.695 120.200 0.184 0.000 2.077 173 E HA -0.156 4.194 4.350 0.001 0.000 0.193 173 E C 2.068 178.621 176.600 -0.078 0.000 0.989 173 E CA 1.474 57.853 56.400 -0.035 0.000 0.800 173 E CB -0.132 29.243 29.700 -0.541 0.000 0.746 173 E HN 0.557 nan 8.360 nan 0.000 0.452 174 S N 0.365 115.998 115.700 -0.112 0.000 2.359 174 S HA -0.153 4.318 4.470 0.001 0.000 0.224 174 S C 2.137 176.340 174.600 -0.662 0.000 1.035 174 S CA 1.406 59.477 58.200 -0.215 0.000 1.018 174 S CB -0.318 62.830 63.200 -0.087 0.000 0.876 174 S HN 0.168 nan 8.310 nan 0.000 0.448 175 V N 1.622 121.166 119.914 -0.616 0.000 2.427 175 V HA -0.162 3.958 4.120 0.001 0.000 0.248 175 V C 2.314 178.161 176.094 -0.411 0.000 1.051 175 V CA 1.860 63.638 62.300 -0.869 0.000 1.048 175 V CB -0.667 31.003 31.823 -0.255 0.000 0.666 175 V HN 0.398 nan 8.190 nan 0.000 0.456 176 M N 1.789 121.280 119.600 -0.183 0.000 2.108 176 M HA -0.076 4.405 4.480 0.001 0.000 0.261 176 M C 1.999 178.301 176.300 0.004 0.000 1.066 176 M CA 2.177 57.403 55.300 -0.122 0.000 1.107 176 M CB -1.268 31.209 32.600 -0.206 0.000 1.356 176 M HN 0.285 nan 8.290 nan 0.000 0.406 177 G N -0.885 107.882 108.800 -0.055 0.000 2.462 177 G HA2 -0.215 3.746 3.960 0.001 0.000 0.220 177 G HA3 -0.215 3.746 3.960 0.001 0.000 0.220 177 G C 1.137 176.172 174.900 0.226 0.000 1.121 177 G CA 0.822 45.964 45.100 0.070 0.000 0.758 177 G HN 0.478 nan 8.290 nan 0.000 0.559 178 F N 0.052 120.091 119.950 0.148 0.000 2.216 178 F HA 0.176 4.703 4.527 0.000 0.000 0.300 178 F C 2.182 178.032 175.800 0.082 0.000 1.085 178 F CA -0.141 57.909 58.000 0.084 0.000 1.326 178 F CB -0.960 38.059 39.000 0.032 0.000 1.027 178 F HN 0.135 nan 8.300 nan 0.000 0.497 179 F N 0.059 120.114 119.950 0.175 0.000 2.179 179 F HA -0.096 4.431 4.527 0.000 0.000 0.292 179 F C 2.658 178.516 175.800 0.097 0.000 1.089 179 F CA 1.646 59.652 58.000 0.010 0.000 1.295 179 F CB -0.930 37.922 39.000 -0.248 0.000 1.041 179 F HN -0.055 nan 8.300 nan 0.000 0.487 180 T N -2.928 111.789 114.554 0.271 0.000 2.939 180 T HA 0.046 4.396 4.350 0.001 0.000 0.254 180 T C 1.041 175.875 174.700 0.223 0.000 1.041 180 T CA 0.802 63.031 62.100 0.215 0.000 1.142 180 T CB -0.178 68.791 68.868 0.169 0.000 0.874 180 T HN 0.096 nan 8.240 nan 0.000 0.452 181 K N -0.193 120.336 120.400 0.215 0.000 3.291 181 K HA -0.124 4.197 4.320 0.001 0.000 0.290 181 K C -0.553 176.140 176.600 0.155 0.000 1.235 181 K CA 0.238 56.627 56.287 0.171 0.000 0.848 181 K CB -2.522 30.057 32.500 0.131 0.000 1.295 181 K HN 0.531 nan 8.250 nan 0.000 0.497 182 F N 0.970 120.951 119.950 0.052 0.000 2.506 182 F HA 0.356 4.884 4.527 0.001 0.000 0.371 182 F C 1.258 177.076 175.800 0.029 0.000 1.078 182 F CA 0.747 58.765 58.000 0.030 0.000 1.195 182 F CB 0.580 39.583 39.000 0.005 0.000 1.099 182 F HN 0.092 nan 8.300 nan 0.000 0.548 183 G N 3.479 112.177 108.800 -0.170 0.000 2.432 183 G HA2 0.376 4.337 3.960 0.001 0.000 0.331 183 G HA3 0.376 4.337 3.960 0.001 0.000 0.331 183 G C -0.765 174.090 174.900 -0.075 0.000 1.170 183 G CA -0.556 44.518 45.100 -0.042 0.000 0.943 183 G HN 0.640 nan 8.290 nan 0.000 0.483 184 D N -1.473 118.964 120.400 0.061 0.000 2.520 184 D HA 0.254 4.895 4.640 0.001 0.000 0.223 184 D C 1.405 177.750 176.300 0.075 0.000 1.186 184 D CA 0.693 54.737 54.000 0.073 0.000 0.821 184 D CB 0.243 41.137 40.800 0.158 0.000 1.072 184 D HN 1.206 nan 8.370 nan 0.000 0.518 185 G N -0.328 108.508 108.800 0.060 0.000 2.279 185 G HA2 0.147 4.107 3.960 0.001 0.000 0.223 185 G HA3 0.147 4.107 3.960 0.001 0.000 0.223 185 G C 0.903 175.864 174.900 0.101 0.000 1.015 185 G CA 0.337 45.474 45.100 0.062 0.000 0.621 185 G HN 1.438 nan 8.290 nan 0.000 0.506 186 G N -0.783 108.098 108.800 0.135 0.000 2.663 186 G HA2 0.518 4.479 3.960 0.001 0.000 0.686 186 G HA3 0.518 4.479 3.960 0.001 0.000 0.686 186 G C -0.000 175.026 174.900 0.211 0.000 1.288 186 G CA 0.830 46.014 45.100 0.140 0.000 0.836 186 G HN 2.223 nan 8.290 nan 0.000 0.584 187 A N -0.887 122.022 122.820 0.148 0.000 2.578 187 A HA 0.898 5.218 4.320 0.001 0.000 0.255 187 A C 0.812 178.467 177.584 0.118 0.000 1.251 187 A CA 0.720 52.826 52.037 0.116 0.000 0.882 187 A CB 0.830 19.837 19.000 0.012 0.000 1.416 187 A HN 0.610 nan 8.150 nan 0.000 0.462 188 D N -1.154 119.274 120.400 0.046 0.000 2.414 188 D HA 0.190 4.831 4.640 0.001 0.000 0.237 188 D C 0.021 176.272 176.300 -0.082 0.000 0.975 188 D CA 1.316 55.338 54.000 0.038 0.000 0.917 188 D CB 0.198 41.030 40.800 0.054 0.000 1.061 188 D HN 0.169 nan 8.370 nan 0.000 0.480 189 V N 2.003 121.832 119.914 -0.141 0.000 2.487 189 V HA 0.344 4.465 4.120 0.001 0.000 0.298 189 V C -0.258 175.823 176.094 -0.021 0.000 1.028 189 V CA -0.609 61.571 62.300 -0.201 0.000 0.860 189 V CB 2.212 33.785 31.823 -0.416 0.000 0.991 189 V HN 0.001 nan 8.190 nan 0.000 0.427 190 L N 6.968 128.239 121.223 0.081 0.000 2.426 190 L HA 0.377 4.718 4.340 0.001 0.000 0.255 190 L C -1.424 175.514 176.870 0.114 0.000 1.080 190 L CA -1.280 53.605 54.840 0.075 0.000 0.960 190 L CB 1.444 43.526 42.059 0.039 0.000 1.326 190 L HN 0.459 nan 8.230 nan 0.000 0.441 191 P HA -0.088 nan 4.420 nan 0.000 0.230 191 P C 1.051 178.386 177.300 0.059 0.000 1.158 191 P CA 0.526 63.719 63.100 0.154 0.000 0.769 191 P CB 0.590 32.363 31.700 0.122 0.000 0.807 192 L N -0.850 120.405 121.223 0.054 0.000 2.640 192 L HA 0.333 4.673 4.340 0.001 0.000 0.230 192 L C 1.174 178.079 176.870 0.058 0.000 1.123 192 L CA -0.939 53.937 54.840 0.060 0.000 0.900 192 L CB -1.300 40.821 42.059 0.104 0.000 1.146 192 L HN -0.172 nan 8.230 nan 0.000 0.484 193 A N -0.533 122.297 122.820 0.017 0.000 2.561 193 A HA 0.381 4.701 4.320 0.001 0.000 0.234 193 A C 1.640 179.233 177.584 0.016 0.000 1.055 193 A CA 0.889 52.931 52.037 0.009 0.000 0.756 193 A CB -0.412 18.547 19.000 -0.068 0.000 0.986 193 A HN 0.774 nan 8.150 nan 0.000 0.505 194 G N 0.619 109.463 108.800 0.074 0.000 2.234 194 G HA2 -0.220 3.740 3.960 0.001 0.000 0.260 194 G HA3 -0.220 3.740 3.960 0.001 0.000 0.260 194 G C 0.212 175.148 174.900 0.061 0.000 0.987 194 G CA 0.454 45.615 45.100 0.102 0.000 0.625 194 G HN 0.842 nan 8.290 nan 0.000 0.532 195 L N 1.833 123.072 121.223 0.027 0.000 2.418 195 L HA 0.578 4.918 4.340 0.001 0.000 0.265 195 L C 1.467 178.241 176.870 -0.161 0.000 1.143 195 L CA -0.055 54.732 54.840 -0.087 0.000 0.809 195 L CB 1.162 43.142 42.059 -0.131 0.000 1.124 195 L HN 0.410 nan 8.230 nan 0.000 0.456 196 T N -1.897 112.502 114.554 -0.257 0.000 2.897 196 T HA 0.241 4.591 4.350 0.001 0.000 0.278 196 T C 0.779 175.184 174.700 -0.493 0.000 0.981 196 T CA -0.782 61.152 62.100 -0.277 0.000 0.973 196 T CB 1.780 70.536 68.868 -0.187 0.000 1.092 196 T HN 0.458 nan 8.240 nan 0.000 0.543 197 K N 0.454 120.568 120.400 -0.477 0.000 2.026 197 K HA -0.097 4.224 4.320 0.001 0.000 0.208 197 K C 2.584 178.960 176.600 -0.374 0.000 1.048 197 K CA 1.726 57.681 56.287 -0.554 0.000 0.929 197 K CB -0.329 31.839 32.500 -0.554 0.000 0.713 197 K HN 0.736 nan 8.250 nan 0.000 0.439 198 R N -0.222 120.113 120.500 -0.275 0.000 2.152 198 R HA -0.056 4.285 4.340 0.001 0.000 0.232 198 R C 2.072 178.200 176.300 -0.286 0.000 1.117 198 R CA 1.323 57.289 56.100 -0.224 0.000 0.981 198 R CB -0.369 29.834 30.300 -0.163 0.000 0.870 198 R HN 0.053 nan 8.270 nan 0.000 0.451 199 R N 0.849 121.102 120.500 -0.413 0.000 2.090 199 R HA -0.007 4.334 4.340 0.001 0.000 0.228 199 R C 2.308 178.387 176.300 -0.368 0.000 1.110 199 R CA 1.304 57.026 56.100 -0.631 0.000 0.973 199 R CB -0.223 29.532 30.300 -0.908 0.000 0.869 199 R HN 0.061 nan 8.270 nan 0.000 0.440 200 V N 1.124 120.847 119.914 -0.318 0.000 2.295 200 V HA -0.278 3.842 4.120 0.001 0.000 0.246 200 V C 2.296 178.314 176.094 -0.127 0.000 1.049 200 V CA 1.778 63.956 62.300 -0.203 0.000 1.024 200 V CB -0.521 31.136 31.823 -0.278 0.000 0.648 200 V HN 0.315 nan 8.190 nan 0.000 0.447 201 R N 0.243 120.649 120.500 -0.157 0.000 2.091 201 R HA -0.182 4.158 4.340 0.001 0.000 0.238 201 R C 2.450 178.714 176.300 -0.060 0.000 1.136 201 R CA 1.631 57.666 56.100 -0.108 0.000 0.959 201 R CB -0.705 29.525 30.300 -0.116 0.000 0.856 201 R HN 0.553 nan 8.270 nan 0.000 0.437 202 A N 1.332 124.122 122.820 -0.050 0.000 1.902 202 A HA -0.158 4.162 4.320 0.001 0.000 0.217 202 A C 2.115 179.766 177.584 0.112 0.000 1.181 202 A CA 1.020 53.085 52.037 0.047 0.000 0.623 202 A CB -0.493 18.576 19.000 0.115 0.000 0.818 202 A HN 0.219 nan 8.150 nan 0.000 0.443 203 L N -0.014 121.293 121.223 0.141 0.000 2.012 203 L HA -0.153 4.187 4.340 0.001 0.000 0.210 203 L C 2.723 179.645 176.870 0.087 0.000 1.073 203 L CA 2.358 57.284 54.840 0.144 0.000 0.748 203 L CB -0.962 41.180 42.059 0.138 0.000 0.891 203 L HN 0.371 nan 8.230 nan 0.000 0.431 204 A N -0.564 122.286 122.820 0.050 0.000 1.883 204 A HA -0.260 4.060 4.320 0.001 0.000 0.217 204 A C 2.431 180.024 177.584 0.015 0.000 1.186 204 A CA 2.037 54.098 52.037 0.039 0.000 0.624 204 A CB -0.598 18.374 19.000 -0.046 0.000 0.822 204 A HN 0.526 nan 8.150 nan 0.000 0.444 205 R N -1.860 118.634 120.500 -0.009 0.000 2.081 205 R HA -0.151 4.189 4.340 0.001 0.000 0.235 205 R C 2.225 178.544 176.300 0.031 0.000 1.131 205 R CA 1.683 57.777 56.100 -0.010 0.000 0.960 205 R CB -0.410 29.882 30.300 -0.012 0.000 0.856 205 R HN 0.584 nan 8.270 nan 0.000 0.436 206 M N 0.999 120.628 119.600 0.048 0.000 2.108 206 M HA -0.130 4.351 4.480 0.001 0.000 0.261 206 M C 1.615 177.958 176.300 0.071 0.000 1.066 206 M CA 1.715 57.044 55.300 0.049 0.000 1.107 206 M CB -0.178 32.448 32.600 0.043 0.000 1.356 206 M HN 0.082 nan 8.290 nan 0.000 0.406 207 L N -0.898 120.394 121.223 0.114 0.000 2.622 207 L HA 0.148 4.488 4.340 0.001 0.000 0.233 207 L C 1.432 178.461 176.870 0.265 0.000 1.156 207 L CA 0.518 55.463 54.840 0.174 0.000 0.866 207 L CB -0.970 41.235 42.059 0.244 0.000 0.980 207 L HN 0.722 nan 8.230 nan 0.000 0.448 208 G N -0.543 108.374 108.800 0.196 0.000 2.184 208 G HA2 -0.193 3.767 3.960 0.001 0.000 0.206 208 G HA3 -0.193 3.767 3.960 0.001 0.000 0.206 208 G C 0.378 175.348 174.900 0.117 0.000 0.995 208 G CA -0.190 45.026 45.100 0.193 0.000 0.651 208 G HN 0.460 nan 8.290 nan 0.000 0.511 209 A N 0.968 123.717 122.820 -0.119 0.000 2.498 209 A HA 0.505 4.826 4.320 0.001 0.000 0.239 209 A C 0.669 178.107 177.584 -0.243 0.000 1.068 209 A CA 0.736 52.445 52.037 -0.546 0.000 0.766 209 A CB 0.199 18.754 19.000 -0.741 0.000 1.003 209 A HN 0.816 nan 8.150 nan 0.000 0.497 210 D N 1.474 121.739 120.400 -0.225 0.000 2.294 210 D HA 0.205 4.845 4.640 0.001 0.000 0.250 210 D C 0.586 176.809 176.300 -0.128 0.000 1.058 210 D CA -0.581 53.346 54.000 -0.123 0.000 0.950 210 D CB 0.716 41.470 40.800 -0.077 0.000 1.158 210 D HN 0.432 nan 8.370 nan 0.000 0.453 211 E N 0.015 120.164 120.200 -0.084 0.000 2.110 211 E HA -0.067 4.283 4.350 0.001 0.000 0.193 211 E C -1.038 175.518 176.600 -0.074 0.000 0.988 211 E CA 1.131 57.487 56.400 -0.075 0.000 0.804 211 E CB -1.250 28.420 29.700 -0.051 0.000 0.745 211 E HN 0.418 nan 8.360 nan 0.000 0.458 212 P HA -0.132 nan 4.420 nan 0.000 0.217 212 P C 1.369 178.626 177.300 -0.071 0.000 1.150 212 P CA 0.789 63.855 63.100 -0.056 0.000 0.832 212 P CB 0.023 31.697 31.700 -0.044 0.000 0.787 213 L N -0.583 120.577 121.223 -0.105 0.000 2.056 213 L HA -0.100 4.240 4.340 0.001 0.000 0.207 213 L C 2.154 178.944 176.870 -0.133 0.000 1.078 213 L CA 1.697 56.457 54.840 -0.133 0.000 0.749 213 L CB -1.192 40.728 42.059 -0.232 0.000 0.901 213 L HN -0.206 nan 8.230 nan 0.000 0.433 214 V N -0.256 119.573 119.914 -0.142 0.000 2.453 214 V HA -0.299 3.821 4.120 0.001 0.000 0.252 214 V C 2.388 178.433 176.094 -0.082 0.000 1.068 214 V CA 1.902 64.132 62.300 -0.118 0.000 1.070 214 V CB -0.562 31.195 31.823 -0.110 0.000 0.664 214 V HN 0.430 nan 8.190 nan 0.000 0.461 215 L N -1.012 120.170 121.223 -0.069 0.000 2.509 215 L HA 0.081 4.421 4.340 0.001 0.000 0.222 215 L C 0.896 177.742 176.870 -0.041 0.000 1.123 215 L CA 0.136 54.946 54.840 -0.051 0.000 0.856 215 L CB -0.188 41.845 42.059 -0.044 0.000 0.985 215 L HN 0.184 nan 8.230 nan 0.000 0.456 216 K N 1.945 122.320 120.400 -0.042 0.000 2.412 216 K HA 0.109 4.429 4.320 0.001 0.000 0.281 216 K C 0.389 176.974 176.600 -0.025 0.000 1.027 216 K CA 0.227 56.496 56.287 -0.030 0.000 0.989 216 K CB 0.562 33.046 32.500 -0.027 0.000 0.935 216 K HN 0.021 nan 8.250 nan 0.000 0.475 217 T N 0.686 115.227 114.554 -0.022 0.000 3.141 217 T HA 0.309 4.660 4.350 0.001 0.000 0.377 217 T C -2.314 172.373 174.700 -0.022 0.000 1.258 217 T CA -1.954 60.133 62.100 -0.021 0.000 1.263 217 T CB 1.005 69.860 68.868 -0.023 0.000 1.066 217 T HN 0.210 nan 8.240 nan 0.000 0.546 218 P HA 0.186 nan 4.420 nan 0.000 0.272 218 P C 1.070 178.351 177.300 -0.032 0.000 1.223 218 P CA -0.201 62.889 63.100 -0.017 0.000 0.784 218 P CB 0.762 32.458 31.700 -0.007 0.000 0.923 219 T N 1.525 116.061 114.554 -0.031 0.000 2.737 219 T HA -0.197 4.154 4.350 0.001 0.000 0.269 219 T C 1.832 176.489 174.700 -0.071 0.000 1.040 219 T CA 2.121 64.191 62.100 -0.051 0.000 1.142 219 T CB -0.624 68.221 68.868 -0.038 0.000 0.861 219 T HN 0.549 nan 8.240 nan 0.000 0.456 220 A N 1.582 124.372 122.820 -0.050 0.000 1.978 220 A HA -0.151 4.169 4.320 0.001 0.000 0.220 220 A C 2.025 179.557 177.584 -0.087 0.000 1.170 220 A CA 1.816 53.820 52.037 -0.056 0.000 0.636 220 A CB -0.454 18.536 19.000 -0.017 0.000 0.810 220 A HN 0.373 nan 8.150 nan 0.000 0.448 221 D N -0.420 119.934 120.400 -0.077 0.000 2.183 221 D HA 0.034 4.674 4.640 0.001 0.000 0.205 221 D C 1.918 178.137 176.300 -0.136 0.000 0.962 221 D CA 0.544 54.489 54.000 -0.091 0.000 0.849 221 D CB -0.219 40.554 40.800 -0.044 0.000 0.978 221 D HN 0.413 nan 8.370 nan 0.000 0.488 222 L N 0.854 122.005 121.223 -0.119 0.000 2.056 222 L HA -0.110 4.230 4.340 0.001 0.000 0.207 222 L C 2.088 178.833 176.870 -0.208 0.000 1.078 222 L CA 1.117 55.876 54.840 -0.135 0.000 0.749 222 L CB -0.397 41.602 42.059 -0.099 0.000 0.901 222 L HN 0.036 nan 8.230 nan 0.000 0.433 223 E N -0.297 119.767 120.200 -0.227 0.000 2.209 223 E HA -0.214 4.137 4.350 0.001 0.000 0.196 223 E C 1.959 178.255 176.600 -0.507 0.000 0.993 223 E CA 1.727 57.950 56.400 -0.295 0.000 0.819 223 E CB -0.187 29.383 29.700 -0.216 0.000 0.745 223 E HN 0.596 nan 8.360 nan 0.000 0.477 224 T N -1.169 112.989 114.554 -0.661 0.000 3.085 224 T HA 0.028 4.378 4.350 0.001 0.000 0.263 224 T C 1.590 175.841 174.700 -0.749 0.000 1.127 224 T CA 0.275 61.607 62.100 -1.279 0.000 1.103 224 T CB -0.125 68.186 68.868 -0.928 0.000 0.921 224 T HN 0.082 nan 8.240 nan 0.000 0.510 225 L N -0.114 120.857 121.223 -0.419 0.000 2.611 225 L HA 0.373 4.713 4.340 0.001 0.000 0.229 225 L C 1.041 177.792 176.870 -0.198 0.000 1.137 225 L CA -0.360 54.311 54.840 -0.282 0.000 0.901 225 L CB -0.214 41.691 42.059 -0.256 0.000 1.098 225 L HN 0.059 nan 8.230 nan 0.000 0.456 226 R N 0.811 121.199 120.500 -0.186 0.000 2.573 226 R HA 0.418 4.758 4.340 0.001 0.000 0.272 226 R C -2.270 174.096 176.300 0.109 0.000 1.009 226 R CA -1.866 54.194 56.100 -0.067 0.000 1.059 226 R CB 0.447 30.605 30.300 -0.237 0.000 1.112 226 R HN -0.182 nan 8.270 nan 0.000 0.517 227 P HA -0.003 nan 4.420 nan 0.000 0.273 227 P C -0.148 177.363 177.300 0.352 0.000 1.250 227 P CA -0.137 63.117 63.100 0.258 0.000 0.793 227 P CB 0.612 32.439 31.700 0.212 0.000 1.011 228 Q N -0.203 119.753 119.800 0.260 0.000 2.135 228 Q HA -0.155 4.186 4.340 0.001 0.000 0.204 228 Q C 0.661 176.849 176.000 0.313 0.000 0.981 228 Q CA 1.575 57.514 55.803 0.227 0.000 0.856 228 Q CB -0.047 28.760 28.738 0.115 0.000 0.902 228 Q HN 0.513 nan 8.270 nan 0.000 0.425 229 R N -0.345 120.288 120.500 0.222 0.000 2.799 229 R HA 0.521 4.861 4.340 0.001 0.000 0.270 229 R C -2.861 173.222 176.300 -0.360 0.000 1.010 229 R CA -1.974 54.114 56.100 -0.019 0.000 0.916 229 R CB 0.753 31.030 30.300 -0.038 0.000 1.228 229 R HN -0.208 nan 8.270 nan 0.000 0.469 234 A N 2.788 125.537 122.820 -0.119 0.000 2.450 234 A HA 0.273 4.593 4.320 0.001 0.000 0.255 234 A C -0.772 176.861 177.584 0.082 0.000 1.096 234 A CA -0.157 51.894 52.037 0.022 0.000 0.778 234 A CB -0.423 18.553 19.000 -0.041 0.000 1.031 234 A HN 0.587 nan 8.150 nan 0.000 0.494 235 Y N 2.528 122.893 120.300 0.108 0.000 2.569 235 Y HA 0.340 4.890 4.550 0.001 0.000 0.332 235 Y C 1.031 176.905 175.900 -0.043 0.000 1.120 235 Y CA 0.470 58.620 58.100 0.083 0.000 1.416 235 Y CB 0.479 39.047 38.460 0.180 0.000 1.210 235 Y HN 0.661 nan 8.280 nan 0.000 0.528 236 G N 8.313 116.722 108.800 -0.653 0.000 2.639 236 G HA2 0.341 4.301 3.960 0.001 0.000 0.312 236 G HA3 0.341 4.301 3.960 0.001 0.000 0.312 236 G C -0.804 173.748 174.900 -0.581 0.000 0.911 236 G CA -0.519 44.283 45.100 -0.497 0.000 1.410 236 G HN 0.728 nan 8.290 nan 0.000 0.469 237 I N 2.700 122.971 120.570 -0.499 0.000 2.499 237 I HA 0.547 4.718 4.170 0.001 0.000 0.296 237 I C 0.870 176.726 176.117 -0.435 0.000 0.992 237 I CA -0.193 60.814 61.300 -0.489 0.000 1.297 237 I CB 1.800 39.212 38.000 -0.980 0.000 1.410 237 I HN 0.428 nan 8.210 nan 0.000 0.507 238 T N 3.266 117.636 114.554 -0.308 0.000 2.950 238 T HA 0.314 4.665 4.350 0.001 0.000 0.288 238 T C 0.761 175.346 174.700 -0.192 0.000 1.035 238 T CA -0.180 61.773 62.100 -0.245 0.000 1.028 238 T CB 0.793 69.581 68.868 -0.134 0.000 1.109 238 T HN 0.470 nan 8.240 nan 0.000 0.514 239 Y N 0.222 120.449 120.300 -0.122 0.000 2.352 239 Y HA 0.071 4.622 4.550 0.000 0.000 0.292 239 Y C 2.568 178.424 175.900 -0.072 0.000 1.136 239 Y CA 1.329 59.373 58.100 -0.094 0.000 1.227 239 Y CB -0.383 38.033 38.460 -0.074 0.000 0.991 239 Y HN 0.884 nan 8.280 nan 0.000 0.545 240 E N 0.131 120.383 120.200 0.087 0.000 2.106 240 E HA -0.198 4.152 4.350 0.001 0.000 0.192 240 E C 1.896 178.518 176.600 0.037 0.000 0.984 240 E CA 1.504 57.929 56.400 0.040 0.000 0.806 240 E CB -0.073 29.635 29.700 0.013 0.000 0.750 240 E HN 0.525 nan 8.360 nan 0.000 0.458 241 Q N -0.137 119.674 119.800 0.019 0.000 2.119 241 Q HA -0.082 4.258 4.340 0.001 0.000 0.201 241 Q C 2.294 178.341 176.000 0.078 0.000 0.972 241 Q CA 1.426 57.252 55.803 0.039 0.000 0.847 241 Q CB -0.100 28.643 28.738 0.008 0.000 0.903 241 Q HN 0.383 nan 8.270 nan 0.000 0.433 242 I N 0.948 121.545 120.570 0.044 0.000 2.315 242 I HA -0.256 3.914 4.170 0.001 0.000 0.248 242 I C 1.419 177.633 176.117 0.163 0.000 1.117 242 I CA 0.980 62.328 61.300 0.080 0.000 1.404 242 I CB -0.111 37.928 38.000 0.064 0.000 1.071 242 I HN 0.151 nan 8.210 nan 0.000 0.419 243 D N 0.679 121.146 120.400 0.113 0.000 2.117 243 D HA -0.165 4.475 4.640 0.001 0.000 0.198 243 D C 1.802 178.146 176.300 0.073 0.000 0.982 243 D CA 1.133 55.170 54.000 0.062 0.000 0.828 243 D CB -0.290 40.508 40.800 -0.003 0.000 0.967 243 D HN 0.208 nan 8.370 nan 0.000 0.464 244 D N -0.360 120.091 120.400 0.085 0.000 2.117 244 D HA -0.142 4.499 4.640 0.001 0.000 0.197 244 D C 1.812 178.171 176.300 0.099 0.000 0.987 244 D CA 0.392 54.434 54.000 0.070 0.000 0.829 244 D CB -0.420 40.422 40.800 0.070 0.000 0.961 244 D HN 0.172 nan 8.370 nan 0.000 0.460 245 F N 1.115 121.073 119.950 0.012 0.000 2.046 245 F HA -0.175 4.353 4.527 0.001 0.000 0.297 245 F C 2.164 177.969 175.800 0.008 0.000 1.123 245 F CA 1.403 59.414 58.000 0.019 0.000 1.199 245 F CB -0.230 38.796 39.000 0.044 0.000 0.972 245 F HN -0.099 nan 8.300 nan 0.000 0.474 246 L N -0.303 121.076 121.223 0.259 0.000 2.217 246 L HA -0.129 4.211 4.340 0.001 0.000 0.211 246 L C 1.954 178.827 176.870 0.005 0.000 1.107 246 L CA 1.249 56.173 54.840 0.141 0.000 0.783 246 L CB -0.543 41.624 42.059 0.180 0.000 0.919 246 L HN 0.221 nan 8.230 nan 0.000 0.442 247 E N -0.280 119.919 120.200 -0.003 0.000 2.478 247 E HA 0.054 4.404 4.350 0.001 0.000 0.194 247 E C 1.113 177.683 176.600 -0.050 0.000 1.045 247 E CA 0.423 56.807 56.400 -0.027 0.000 0.868 247 E CB 0.301 29.985 29.700 -0.027 0.000 0.885 247 E HN 0.482 nan 8.360 nan 0.000 0.505 248 G N 2.519 111.266 108.800 -0.088 0.000 2.198 248 G HA2 -0.306 3.654 3.960 0.001 0.000 0.257 248 G HA3 -0.306 3.654 3.960 0.001 0.000 0.257 248 G C -0.096 174.764 174.900 -0.068 0.000 1.042 248 G CA 0.260 45.294 45.100 -0.111 0.000 0.791 248 G HN 0.117 nan 8.290 nan 0.000 0.502 249 K N 0.365 120.738 120.400 -0.044 0.000 2.118 249 K HA 0.453 4.773 4.320 0.001 0.000 0.264 249 K C -2.226 174.364 176.600 -0.017 0.000 1.000 249 K CA -1.834 54.440 56.287 -0.023 0.000 0.929 249 K CB 0.887 33.381 32.500 -0.010 0.000 1.021 249 K HN 0.010 nan 8.250 nan 0.000 0.463 250 P HA -0.022 nan 4.420 nan 0.000 0.265 250 P C -0.493 176.813 177.300 0.009 0.000 1.193 250 P CA 0.376 63.474 63.100 -0.004 0.000 0.765 250 P CB 0.449 32.148 31.700 -0.002 0.000 0.823 251 M N -0.339 119.272 119.600 0.018 0.000 3.472 251 M HA 0.439 4.919 4.480 0.001 0.000 0.293 251 M C -1.738 174.589 176.300 0.046 0.000 1.316 251 M CA -0.991 54.331 55.300 0.037 0.000 0.857 251 M CB 1.404 34.038 32.600 0.058 0.000 1.708 251 M HN -0.016 nan 8.290 nan 0.000 0.505 252 D N 1.038 121.476 120.400 0.062 0.000 2.351 252 D HA 0.174 4.815 4.640 0.001 0.000 0.251 252 D C 0.193 176.542 176.300 0.082 0.000 1.137 252 D CA 0.308 54.348 54.000 0.067 0.000 0.879 252 D CB 0.945 41.789 40.800 0.073 0.000 1.181 252 D HN 0.555 nan 8.370 nan 0.000 0.448 253 D N 2.861 123.302 120.400 0.068 0.000 2.117 253 D HA -0.135 4.505 4.640 0.001 0.000 0.198 253 D C 1.787 178.139 176.300 0.087 0.000 0.982 253 D CA 1.001 55.043 54.000 0.070 0.000 0.828 253 D CB -0.037 40.793 40.800 0.050 0.000 0.967 253 D HN 0.530 nan 8.370 nan 0.000 0.464 254 A N 0.845 123.715 122.820 0.084 0.000 1.865 254 A HA -0.158 4.162 4.320 0.001 0.000 0.217 254 A C 2.584 180.232 177.584 0.107 0.000 1.191 254 A CA 1.413 53.504 52.037 0.090 0.000 0.623 254 A CB -0.911 18.145 19.000 0.094 0.000 0.826 254 A HN 0.132 nan 8.150 nan 0.000 0.444 255 V N -0.071 119.921 119.914 0.130 0.000 2.282 255 V HA -0.322 3.798 4.120 0.001 0.000 0.249 255 V C 3.040 179.227 176.094 0.156 0.000 1.057 255 V CA 2.263 64.655 62.300 0.153 0.000 1.032 255 V CB -1.287 30.631 31.823 0.157 0.000 0.645 255 V HN 0.639 nan 8.190 nan 0.000 0.447 256 A N -0.677 122.266 122.820 0.204 0.000 2.015 256 A HA -0.206 4.114 4.320 0.001 0.000 0.219 256 A C 2.157 179.918 177.584 0.295 0.000 1.163 256 A CA 1.809 54.056 52.037 0.350 0.000 0.646 256 A CB -0.430 18.742 19.000 0.287 0.000 0.806 256 A HN 0.550 nan 8.150 nan 0.000 0.448 257 E N -0.195 120.107 120.200 0.170 0.000 2.072 257 E HA -0.086 4.264 4.350 0.001 0.000 0.190 257 E C 2.032 178.695 176.600 0.105 0.000 0.982 257 E CA 1.770 58.247 56.400 0.128 0.000 0.803 257 E CB -0.496 29.255 29.700 0.085 0.000 0.755 257 E HN 0.529 nan 8.360 nan 0.000 0.453 258 T N -0.142 114.451 114.554 0.064 0.000 2.684 258 T HA -0.157 4.194 4.350 0.001 0.000 0.267 258 T C 1.892 176.676 174.700 0.140 0.000 1.036 258 T CA 1.553 63.669 62.100 0.028 0.000 1.148 258 T CB -0.443 68.273 68.868 -0.255 0.000 0.863 258 T HN 0.014 nan 8.240 nan 0.000 0.436 259 V N 1.292 121.258 119.914 0.087 0.000 2.490 259 V HA -0.088 4.033 4.120 0.001 0.000 0.250 259 V C 2.438 178.562 176.094 0.051 0.000 1.061 259 V CA 1.249 63.544 62.300 -0.008 0.000 1.064 259 V CB -0.679 30.776 31.823 -0.612 0.000 0.670 259 V HN 0.432 nan 8.190 nan 0.000 0.461 260 L N -0.800 120.510 121.223 0.145 0.000 2.056 260 L HA -0.128 4.212 4.340 0.001 0.000 0.207 260 L C 2.870 179.818 176.870 0.129 0.000 1.078 260 L CA 1.491 56.442 54.840 0.185 0.000 0.749 260 L CB -0.526 41.643 42.059 0.184 0.000 0.901 260 L HN 0.237 nan 8.230 nan 0.000 0.433 261 R N -0.495 120.053 120.500 0.081 0.000 2.094 261 R HA -0.206 4.134 4.340 0.001 0.000 0.239 261 R C 2.296 178.518 176.300 -0.129 0.000 1.137 261 R CA 1.829 57.910 56.100 -0.031 0.000 0.943 261 R CB -0.722 29.536 30.300 -0.070 0.000 0.850 261 R HN 0.205 nan 8.270 nan 0.000 0.433 262 F N -0.376 119.447 119.950 -0.211 0.000 2.134 262 F HA -0.244 4.284 4.527 0.000 0.000 0.299 262 F C 2.419 178.019 175.800 -0.334 0.000 1.097 262 F CA 1.531 59.329 58.000 -0.337 0.000 1.264 262 F CB -0.710 37.872 39.000 -0.697 0.000 1.001 262 F HN 0.108 nan 8.300 nan 0.000 0.479 263 Y N 0.664 120.846 120.300 -0.197 0.000 2.293 263 Y HA -0.208 4.343 4.550 0.001 0.000 0.291 263 Y C 2.098 177.712 175.900 -0.478 0.000 1.137 263 Y CA 1.461 59.255 58.100 -0.510 0.000 1.202 263 Y CB -0.416 37.958 38.460 -0.143 0.000 0.990 263 Y HN -0.054 nan 8.280 nan 0.000 0.537 264 D N 0.516 120.814 120.400 -0.171 0.000 2.084 264 D HA -0.168 4.473 4.640 0.001 0.000 0.194 264 D C 2.283 178.171 176.300 -0.688 0.000 0.990 264 D CA 1.593 55.380 54.000 -0.356 0.000 0.826 264 D CB -0.554 40.169 40.800 -0.128 0.000 0.971 264 D HN 0.467 nan 8.370 nan 0.000 0.453 265 A N -0.080 122.481 122.820 -0.430 0.000 2.131 265 A HA -0.143 4.177 4.320 0.001 0.000 0.220 265 A C 2.232 179.603 177.584 -0.355 0.000 1.158 265 A CA 1.803 53.654 52.037 -0.310 0.000 0.665 265 A CB -0.464 18.356 19.000 -0.301 0.000 0.795 265 A HN 0.215 nan 8.150 nan 0.000 0.460 266 T N -1.719 112.515 114.554 -0.534 0.000 3.031 266 T HA 0.035 4.385 4.350 0.001 0.000 0.254 266 T C 1.997 176.376 174.700 -0.536 0.000 1.060 266 T CA 0.664 62.453 62.100 -0.518 0.000 1.135 266 T CB -0.070 68.317 68.868 -0.801 0.000 0.896 266 T HN 0.514 nan 8.240 nan 0.000 0.472 267 R N 0.281 120.333 120.500 -0.748 0.000 2.115 267 R HA -0.082 4.258 4.340 0.001 0.000 0.230 267 R C 1.848 177.940 176.300 -0.347 0.000 1.111 267 R CA 1.341 57.062 56.100 -0.631 0.000 0.976 267 R CB -0.119 29.753 30.300 -0.714 0.000 0.870 267 R HN 0.604 nan 8.270 nan 0.000 0.445 268 H N 0.372 119.318 119.070 -0.206 0.000 2.268 268 H HA -0.104 4.453 4.556 0.001 0.000 0.304 268 H C 2.143 177.401 175.328 -0.117 0.000 1.064 268 H CA 1.806 57.773 56.048 -0.135 0.000 1.316 268 H CB -0.090 29.600 29.762 -0.120 0.000 1.386 268 H HN 0.200 nan 8.280 nan 0.000 0.496 269 K N 1.027 121.427 120.400 0.001 0.000 2.173 269 K HA -0.211 4.110 4.320 0.001 0.000 0.207 269 K C 2.402 178.983 176.600 -0.033 0.000 1.046 269 K CA 1.860 58.133 56.287 -0.023 0.000 0.929 269 K CB -0.340 32.136 32.500 -0.040 0.000 0.720 269 K HN 0.249 nan 8.250 nan 0.000 0.453 270 R N 1.100 121.564 120.500 -0.061 0.000 2.148 270 R HA 0.182 4.522 4.340 0.001 0.000 0.223 270 R C 2.458 178.743 176.300 -0.025 0.000 1.088 270 R CA 1.363 57.435 56.100 -0.048 0.000 0.985 270 R CB -1.202 29.053 30.300 -0.075 0.000 0.880 270 R HN 0.542 nan 8.270 nan 0.000 0.451 271 A N 1.289 124.099 122.820 -0.016 0.000 1.858 271 A HA 0.156 4.476 4.320 0.001 0.000 0.216 271 A C 1.336 178.919 177.584 -0.001 0.000 1.190 271 A CA 0.828 52.866 52.037 0.002 0.000 0.617 271 A CB -0.437 18.578 19.000 0.025 0.000 0.827 271 A HN 0.493 nan 8.150 nan 0.000 0.443 272 L N 1.346 122.567 121.223 -0.003 0.000 2.559 272 L HA 0.129 4.469 4.340 0.001 0.000 0.274 272 L C -1.900 174.966 176.870 -0.006 0.000 1.205 272 L CA -1.529 53.306 54.840 -0.007 0.000 0.907 272 L CB -0.442 41.610 42.059 -0.011 0.000 1.153 272 L HN 0.152 nan 8.230 nan 0.000 0.490 273 P HA 0.000 nan 4.420 nan 0.000 0.216 273 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 273 P CB 0.000 31.699 31.700 -0.002 0.000 0.726