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 1sgw_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKLEIRDLSV GYDKPVLERI TMTIEKGNVV NFHGPNGIGK TTLLKTISTY DATA SEQUENCE LKPLKGEIIY NGVPITKVKG KIFFLPEEII VPRKISVEDY LKAVASLYGV DATA SEQUENCE KVNKNEIMDA LESVEVLDLK KKLGELSQGT IRRVQLASTL LVNAEIYVLD DATA SEQUENCE DPVVAIDEDS KHKVLKSILE ILKEKGIVII SSREELSYCD VNENLHKYST VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.610 174.600 0.016 0.000 1.055 1 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 1 S CB 0.000 63.249 63.200 0.081 0.000 0.593 2 K N 1.400 121.768 120.400 -0.053 0.000 2.427 2 K HA 0.687 5.006 4.320 -0.002 0.000 0.252 2 K C -1.599 175.053 176.600 0.086 0.000 0.931 2 K CA -0.859 55.444 56.287 0.026 0.000 0.793 2 K CB 2.375 34.871 32.500 -0.006 0.000 1.211 2 K HN 0.522 nan 8.250 nan 0.000 0.426 3 L N 2.736 124.065 121.223 0.177 0.000 2.287 3 L HA 0.297 4.635 4.340 -0.002 0.000 0.287 3 L C -0.787 176.151 176.870 0.113 0.000 1.022 3 L CA -0.026 54.941 54.840 0.211 0.000 0.814 3 L CB 1.072 43.265 42.059 0.223 0.000 1.217 3 L HN 0.461 nan 8.230 nan 0.000 0.420 4 E N 6.435 126.685 120.200 0.084 0.000 2.133 4 E HA 0.405 4.754 4.350 -0.002 0.000 0.274 4 E C -0.872 175.754 176.600 0.043 0.000 0.930 4 E CA -0.216 56.215 56.400 0.052 0.000 0.770 4 E CB 2.137 31.855 29.700 0.030 0.000 1.104 4 E HN 0.551 nan 8.360 nan 0.000 0.403 5 I N 3.303 123.896 120.570 0.037 0.000 2.354 5 I HA 0.338 4.507 4.170 -0.002 0.000 0.292 5 I C 0.194 176.311 176.117 -0.000 0.000 0.989 5 I CA -0.549 60.758 61.300 0.012 0.000 1.188 5 I CB 1.083 39.090 38.000 0.012 0.000 1.342 5 I HN 0.105 nan 8.210 nan 0.000 0.457 6 R N 5.523 126.015 120.500 -0.013 0.000 2.476 6 R HA 0.274 4.613 4.340 -0.002 0.000 0.305 6 R C -1.004 175.282 176.300 -0.023 0.000 0.965 6 R CA -0.819 55.274 56.100 -0.011 0.000 0.867 6 R CB 1.460 31.757 30.300 -0.004 0.000 1.176 6 R HN 0.604 nan 8.270 nan 0.000 0.447 7 D N 1.700 122.087 120.400 -0.021 0.000 2.708 7 D HA -0.200 4.438 4.640 -0.002 0.000 0.236 7 D C -0.457 175.817 176.300 -0.043 0.000 1.146 7 D CA 0.817 54.805 54.000 -0.020 0.000 0.662 7 D CB -0.520 40.274 40.800 -0.010 0.000 1.059 7 D HN 0.224 nan 8.370 nan 0.000 0.428 8 L N 0.495 121.673 121.223 -0.074 0.000 2.319 8 L HA 0.271 4.610 4.340 -0.002 0.000 0.280 8 L C 0.062 176.868 176.870 -0.106 0.000 1.099 8 L CA 0.362 55.143 54.840 -0.098 0.000 0.828 8 L CB 1.467 43.447 42.059 -0.132 0.000 1.150 8 L HN -0.090 nan 8.230 nan 0.000 0.442 9 S N 3.830 119.479 115.700 -0.086 0.000 2.503 9 S HA 0.796 5.265 4.470 -0.002 0.000 0.301 9 S C -0.843 173.698 174.600 -0.098 0.000 1.087 9 S CA -0.557 57.596 58.200 -0.078 0.000 1.042 9 S CB 1.761 64.933 63.200 -0.046 0.000 1.043 9 S HN 0.644 nan 8.310 nan 0.000 0.489 10 V N -0.105 119.746 119.914 -0.105 0.000 2.914 10 V HA 1.115 5.234 4.120 -0.002 0.000 0.314 10 V C 0.097 176.131 176.094 -0.101 0.000 1.084 10 V CA -0.260 61.962 62.300 -0.129 0.000 0.963 10 V CB 1.132 32.858 31.823 -0.162 0.000 1.025 10 V HN 1.169 nan 8.190 nan 0.000 0.432 11 G N 1.415 110.125 108.800 -0.149 0.000 2.341 11 G HA2 0.282 4.240 3.960 -0.002 0.000 0.293 11 G HA3 0.282 4.240 3.960 -0.002 0.000 0.293 11 G C -1.166 173.612 174.900 -0.203 0.000 1.298 11 G CA 0.025 45.070 45.100 -0.091 0.000 0.868 11 G HN 0.756 nan 8.290 nan 0.000 0.540 12 Y N -0.621 119.667 120.300 -0.021 0.000 2.259 12 Y HA 0.251 4.800 4.550 -0.002 0.000 0.285 12 Y C 2.401 178.292 175.900 -0.015 0.000 1.130 12 Y CA 1.661 59.750 58.100 -0.018 0.000 1.144 12 Y CB 0.405 38.856 38.460 -0.015 0.000 1.093 12 Y HN 0.436 nan 8.280 nan 0.000 0.507 13 D N -0.481 120.018 120.400 0.165 0.000 2.490 13 D HA 0.159 4.797 4.640 -0.002 0.000 0.244 13 D C 0.685 177.015 176.300 0.050 0.000 0.979 13 D CA 0.944 54.992 54.000 0.080 0.000 0.924 13 D CB 0.017 40.855 40.800 0.064 0.000 1.075 13 D HN 0.132 nan 8.370 nan 0.000 0.488 14 K N 1.405 121.839 120.400 0.057 0.000 2.281 14 K HA 0.604 4.923 4.320 -0.002 0.000 0.242 14 K C -2.790 173.830 176.600 0.034 0.000 0.971 14 K CA -1.794 54.514 56.287 0.036 0.000 0.834 14 K CB 0.362 32.881 32.500 0.032 0.000 1.181 14 K HN -0.103 nan 8.250 nan 0.000 0.435 15 P HA 0.162 nan 4.420 nan 0.000 0.276 15 P C 0.631 177.943 177.300 0.020 0.000 1.230 15 P CA -0.130 62.974 63.100 0.007 0.000 0.776 15 P CB 1.167 32.867 31.700 0.000 0.000 0.888 16 V N 1.250 121.174 119.914 0.017 0.000 3.263 16 V HA 0.309 4.428 4.120 -0.002 0.000 0.248 16 V C 0.570 176.675 176.094 0.019 0.000 1.145 16 V CA 0.587 62.903 62.300 0.026 0.000 1.107 16 V CB -0.463 31.382 31.823 0.038 0.000 0.797 16 V HN 0.243 nan 8.190 nan 0.000 0.467 17 L N 1.593 122.815 121.223 -0.001 0.000 2.422 17 L HA 0.743 5.081 4.340 -0.002 0.000 0.264 17 L C -0.861 176.004 176.870 -0.009 0.000 0.984 17 L CA -0.499 54.346 54.840 0.008 0.000 0.819 17 L CB 2.353 44.386 42.059 -0.044 0.000 1.330 17 L HN 0.499 nan 8.230 nan 0.000 0.410 18 E N 1.378 121.603 120.200 0.042 0.000 2.408 18 E HA 0.651 4.999 4.350 -0.002 0.000 0.275 18 E C -0.867 175.776 176.600 0.072 0.000 0.935 18 E CA -1.042 55.375 56.400 0.027 0.000 0.775 18 E CB 1.811 31.535 29.700 0.040 0.000 1.277 18 E HN 0.488 nan 8.360 nan 0.000 0.455 19 R N 0.455 120.972 120.500 0.028 0.000 3.656 19 R HA -0.143 4.196 4.340 -0.002 0.000 0.297 19 R C -0.574 175.743 176.300 0.027 0.000 1.166 19 R CA 0.686 56.824 56.100 0.064 0.000 0.799 19 R CB -2.128 28.252 30.300 0.134 0.000 1.285 19 R HN 0.576 nan 8.270 nan 0.000 0.477 20 I N 1.112 121.571 120.570 -0.185 0.000 2.337 20 I HA 0.112 4.280 4.170 -0.002 0.000 0.291 20 I C 0.438 176.473 176.117 -0.137 0.000 1.046 20 I CA 0.391 61.462 61.300 -0.382 0.000 1.324 20 I CB 1.401 39.051 38.000 -0.583 0.000 1.409 20 I HN -0.017 nan 8.210 nan 0.000 0.494 21 T N 8.363 122.896 114.554 -0.035 0.000 2.890 21 T HA 0.681 5.030 4.350 -0.002 0.000 0.295 21 T C -0.355 174.376 174.700 0.051 0.000 0.993 21 T CA -0.671 61.438 62.100 0.015 0.000 0.979 21 T CB 1.006 69.896 68.868 0.037 0.000 0.967 21 T HN 0.575 nan 8.240 nan 0.000 0.441 22 M N 0.493 120.123 119.600 0.050 0.000 2.603 22 M HA 0.638 5.116 4.480 -0.002 0.000 0.275 22 M C -1.411 174.926 176.300 0.062 0.000 1.226 22 M CA -0.937 54.405 55.300 0.070 0.000 0.870 22 M CB 2.093 34.755 32.600 0.102 0.000 1.716 22 M HN 0.180 nan 8.290 nan 0.000 0.482 23 T N 2.710 117.298 114.554 0.056 0.000 2.772 23 T HA 0.667 5.016 4.350 -0.002 0.000 0.288 23 T C -0.466 174.267 174.700 0.055 0.000 0.994 23 T CA -0.416 61.715 62.100 0.052 0.000 0.951 23 T CB 0.648 69.539 68.868 0.039 0.000 0.933 23 T HN 0.497 nan 8.240 nan 0.000 0.447 24 I N 2.716 123.328 120.570 0.071 0.000 2.339 24 I HA 0.363 4.532 4.170 -0.002 0.000 0.290 24 I C 0.347 176.513 176.117 0.082 0.000 0.994 24 I CA -0.741 60.602 61.300 0.072 0.000 1.191 24 I CB 1.479 39.534 38.000 0.092 0.000 1.343 24 I HN 0.396 nan 8.210 nan 0.000 0.458 25 E N 3.158 123.397 120.200 0.065 0.000 2.207 25 E HA 0.181 4.530 4.350 -0.002 0.000 0.270 25 E C -0.452 176.194 176.600 0.077 0.000 0.927 25 E CA -0.952 55.488 56.400 0.067 0.000 0.799 25 E CB 2.515 32.242 29.700 0.044 0.000 1.172 25 E HN 0.459 nan 8.360 nan 0.000 0.404 26 K N 0.215 120.668 120.400 0.090 0.000 2.448 26 K HA 0.304 4.622 4.320 -0.002 0.000 0.278 26 K C 1.274 177.911 176.600 0.062 0.000 1.009 26 K CA 1.151 57.493 56.287 0.092 0.000 0.995 26 K CB -0.036 32.524 32.500 0.100 0.000 0.917 26 K HN 1.241 nan 8.250 nan 0.000 0.481 27 G N 2.644 111.479 108.800 0.057 0.000 2.217 27 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.246 27 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.246 27 G C -0.085 174.835 174.900 0.033 0.000 0.990 27 G CA 0.208 45.331 45.100 0.038 0.000 0.627 27 G HN 0.698 nan 8.290 nan 0.000 0.522 28 N N 1.060 119.781 118.700 0.036 0.000 2.706 28 N HA 0.456 5.194 4.740 -0.002 0.000 0.240 28 N C 0.238 175.761 175.510 0.022 0.000 1.039 28 N CA -0.157 52.908 53.050 0.026 0.000 0.888 28 N CB 1.824 40.324 38.487 0.020 0.000 1.128 28 N HN 0.168 nan 8.380 nan 0.000 0.512 29 V N 1.788 121.716 119.914 0.023 0.000 2.617 29 V HA 0.033 4.152 4.120 -0.002 0.000 0.304 29 V C 0.666 176.746 176.094 -0.024 0.000 1.040 29 V CA -0.083 62.229 62.300 0.020 0.000 1.149 29 V CB 0.732 32.579 31.823 0.040 0.000 0.914 29 V HN 0.196 nan 8.190 nan 0.000 0.487 30 V N 4.576 124.456 119.914 -0.056 0.000 2.370 30 V HA 0.338 4.457 4.120 -0.002 0.000 0.283 30 V C 0.088 176.061 176.094 -0.202 0.000 1.023 30 V CA -0.634 61.553 62.300 -0.188 0.000 0.857 30 V CB 1.628 33.266 31.823 -0.309 0.000 0.985 30 V HN 0.941 nan 8.190 nan 0.000 0.443 31 N N 4.411 122.995 118.700 -0.194 0.000 2.501 31 N HA 0.397 5.135 4.740 -0.002 0.000 0.245 31 N C -1.145 174.324 175.510 -0.069 0.000 0.974 31 N CA -0.381 52.625 53.050 -0.073 0.000 0.941 31 N CB 0.484 38.958 38.487 -0.020 0.000 1.122 31 N HN 0.355 nan 8.380 nan 0.000 0.507 32 F N 3.446 123.474 119.950 0.130 0.000 2.445 32 F HA 0.264 4.790 4.527 -0.002 0.000 0.359 32 F C 0.782 176.655 175.800 0.122 0.000 1.101 32 F CA -0.258 57.800 58.000 0.097 0.000 1.177 32 F CB 0.285 39.322 39.000 0.061 0.000 1.110 32 F HN 0.558 nan 8.300 nan 0.000 0.522 33 H N 0.482 119.676 119.070 0.207 0.000 2.865 33 H HA 0.964 5.519 4.556 -0.002 0.000 0.372 33 H C -0.252 175.111 175.328 0.059 0.000 1.173 33 H CA -1.301 54.814 56.048 0.111 0.000 1.147 33 H CB 2.046 31.849 29.762 0.068 0.000 1.805 33 H HN 0.814 nan 8.280 nan 0.000 0.553 34 G N 0.256 109.130 108.800 0.124 0.000 2.337 34 G HA2 0.271 4.229 3.960 -0.002 0.000 0.298 34 G HA3 0.271 4.229 3.960 -0.002 0.000 0.298 34 G C -3.347 171.572 174.900 0.031 0.000 1.335 34 G CA -1.050 44.040 45.100 -0.017 0.000 0.875 34 G HN 0.644 nan 8.290 nan 0.000 0.579 35 P HA 0.215 nan 4.420 nan 0.000 0.271 35 P C -0.279 177.040 177.300 0.031 0.000 1.218 35 P CA -0.402 62.726 63.100 0.047 0.000 0.780 35 P CB 0.472 32.214 31.700 0.070 0.000 0.901 36 N N 1.208 119.933 118.700 0.042 0.000 2.292 36 N HA 0.218 4.957 4.740 -0.002 0.000 0.258 36 N C 1.631 177.160 175.510 0.031 0.000 1.261 36 N CA 1.983 55.056 53.050 0.038 0.000 0.845 36 N CB -0.483 38.026 38.487 0.038 0.000 1.064 36 N HN 0.779 nan 8.380 nan 0.000 0.471 37 G N 1.641 110.458 108.800 0.029 0.000 2.238 37 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.217 37 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.217 37 G C 0.805 175.717 174.900 0.020 0.000 0.996 37 G CA 0.096 45.212 45.100 0.026 0.000 0.632 37 G HN 0.572 nan 8.290 nan 0.000 0.503 38 I N 1.186 121.758 120.570 0.003 0.000 3.001 38 I HA 0.360 4.529 4.170 -0.002 0.000 0.268 38 I C 1.870 177.981 176.117 -0.010 0.000 1.267 38 I CA 1.970 63.257 61.300 -0.021 0.000 1.472 38 I CB 0.024 37.965 38.000 -0.098 0.000 1.089 38 I HN 1.108 nan 8.210 nan 0.000 0.468 39 G N 0.448 109.251 108.800 0.006 0.000 2.164 39 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.154 39 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.154 39 G C 0.843 175.734 174.900 -0.014 0.000 1.014 39 G CA 0.198 45.301 45.100 0.005 0.000 0.683 39 G HN 0.297 nan 8.290 nan 0.000 0.500 40 K N 0.011 120.416 120.400 0.007 0.000 2.020 40 K HA -0.104 4.214 4.320 -0.002 0.000 0.212 40 K C 2.580 179.209 176.600 0.048 0.000 1.050 40 K CA 2.112 58.415 56.287 0.026 0.000 0.929 40 K CB -0.366 32.181 32.500 0.079 0.000 0.714 40 K HN 0.321 nan 8.250 nan 0.000 0.443 41 T N 0.612 115.215 114.554 0.082 0.000 2.746 41 T HA -0.133 4.216 4.350 -0.002 0.000 0.267 41 T C 1.957 176.700 174.700 0.072 0.000 1.039 41 T CA 1.836 64.009 62.100 0.122 0.000 1.142 41 T CB -0.414 68.536 68.868 0.136 0.000 0.866 41 T HN 0.294 nan 8.240 nan 0.000 0.444 42 T N 2.391 116.975 114.554 0.050 0.000 2.720 42 T HA -0.063 4.286 4.350 -0.002 0.000 0.268 42 T C 1.889 176.526 174.700 -0.104 0.000 1.037 42 T CA 0.975 63.068 62.100 -0.012 0.000 1.144 42 T CB -0.476 68.409 68.868 0.027 0.000 0.864 42 T HN 0.131 nan 8.240 nan 0.000 0.444 43 L N 0.683 121.835 121.223 -0.120 0.000 2.017 43 L HA 0.033 4.372 4.340 -0.002 0.000 0.208 43 L C 2.035 178.803 176.870 -0.170 0.000 1.073 43 L CA 1.642 56.355 54.840 -0.211 0.000 0.745 43 L CB -0.821 41.029 42.059 -0.348 0.000 0.894 43 L HN 0.125 nan 8.230 nan 0.000 0.432 44 L N -0.443 120.738 121.223 -0.071 0.000 2.141 44 L HA -0.137 4.201 4.340 -0.002 0.000 0.209 44 L C 2.473 179.275 176.870 -0.113 0.000 1.094 44 L CA 1.557 56.410 54.840 0.022 0.000 0.763 44 L CB -0.742 41.460 42.059 0.238 0.000 0.908 44 L HN 0.235 nan 8.230 nan 0.000 0.437 45 K N -1.403 118.891 120.400 -0.177 0.000 2.211 45 K HA -0.078 4.241 4.320 -0.002 0.000 0.203 45 K C 1.918 178.395 176.600 -0.206 0.000 1.050 45 K CA 1.432 57.545 56.287 -0.290 0.000 0.945 45 K CB -0.125 32.264 32.500 -0.184 0.000 0.732 45 K HN 0.311 nan 8.250 nan 0.000 0.451 46 T N 1.487 115.929 114.554 -0.188 0.000 2.770 46 T HA -0.022 4.326 4.350 -0.002 0.000 0.263 46 T C 1.851 176.449 174.700 -0.170 0.000 1.039 46 T CA 0.850 62.840 62.100 -0.183 0.000 1.142 46 T CB -0.106 68.651 68.868 -0.184 0.000 0.868 46 T HN 0.107 nan 8.240 nan 0.000 0.435 47 I N 1.428 121.910 120.570 -0.145 0.000 2.264 47 I HA -0.155 4.014 4.170 -0.002 0.000 0.248 47 I C 2.163 178.199 176.117 -0.136 0.000 1.111 47 I CA 1.000 62.239 61.300 -0.103 0.000 1.382 47 I CB -0.268 37.712 38.000 -0.033 0.000 1.060 47 I HN 0.142 nan 8.210 nan 0.000 0.418 48 S N -0.310 115.270 115.700 -0.200 0.000 2.603 48 S HA -0.040 4.429 4.470 -0.002 0.000 0.220 48 S C 1.241 175.525 174.600 -0.526 0.000 0.967 48 S CA 0.981 58.998 58.200 -0.305 0.000 0.920 48 S CB -0.292 62.691 63.200 -0.361 0.000 0.773 48 S HN 0.731 nan 8.310 nan 0.000 0.529 49 T N -2.685 111.634 114.554 -0.390 0.000 6.412 49 T HA -0.326 4.022 4.350 -0.002 0.000 0.279 49 T C 0.756 175.228 174.700 -0.380 0.000 2.177 49 T CA 1.313 63.193 62.100 -0.366 0.000 3.599 49 T CB -2.410 66.252 68.868 -0.343 0.000 1.259 49 T HN 0.418 nan 8.240 nan 0.000 1.146 50 Y N 0.819 120.986 120.300 -0.222 0.000 2.242 50 Y HA 0.523 5.072 4.550 -0.002 0.000 0.291 50 Y C 1.509 177.306 175.900 -0.171 0.000 1.137 50 Y CA 0.446 58.430 58.100 -0.194 0.000 1.181 50 Y CB 0.064 38.376 38.460 -0.246 0.000 0.989 50 Y HN 0.371 nan 8.280 nan 0.000 0.527 51 L N 0.213 121.390 121.223 -0.077 0.000 2.329 51 L HA 0.314 4.652 4.340 -0.002 0.000 0.279 51 L C -0.045 176.729 176.870 -0.160 0.000 1.014 51 L CA -1.241 53.504 54.840 -0.158 0.000 0.814 51 L CB 1.557 43.448 42.059 -0.280 0.000 1.257 51 L HN -0.154 nan 8.230 nan 0.000 0.424 52 K N 3.647 123.961 120.400 -0.143 0.000 2.350 52 K HA 0.327 4.646 4.320 -0.002 0.000 0.279 52 K C -2.259 174.261 176.600 -0.133 0.000 1.027 52 K CA -1.360 54.856 56.287 -0.120 0.000 0.969 52 K CB 0.756 33.203 32.500 -0.088 0.000 0.954 52 K HN 0.287 nan 8.250 nan 0.000 0.474 53 P HA -0.047 nan 4.420 nan 0.000 0.267 53 P C 0.152 177.398 177.300 -0.090 0.000 1.200 53 P CA 0.128 63.162 63.100 -0.109 0.000 0.772 53 P CB 0.539 32.185 31.700 -0.090 0.000 0.855 54 L N 0.272 121.443 121.223 -0.087 0.000 2.270 54 L HA 0.111 4.449 4.340 -0.002 0.000 0.210 54 L C 1.339 178.181 176.870 -0.047 0.000 1.104 54 L CA 1.252 56.055 54.840 -0.062 0.000 0.804 54 L CB -0.464 41.563 42.059 -0.054 0.000 0.937 54 L HN 0.409 nan 8.230 nan 0.000 0.450 55 K N -0.172 120.197 120.400 -0.052 0.000 2.568 55 K HA 0.613 4.931 4.320 -0.002 0.000 0.273 55 K C -0.005 176.567 176.600 -0.047 0.000 0.951 55 K CA -0.120 56.143 56.287 -0.041 0.000 0.854 55 K CB 0.884 33.365 32.500 -0.031 0.000 1.424 55 K HN 0.202 nan 8.250 nan 0.000 0.427 56 G N 0.158 108.936 108.800 -0.037 0.000 2.681 56 G HA2 0.157 4.115 3.960 -0.002 0.000 0.220 56 G HA3 0.157 4.115 3.960 -0.002 0.000 0.220 56 G C -0.270 174.606 174.900 -0.040 0.000 1.353 56 G CA 0.679 45.756 45.100 -0.037 0.000 0.872 56 G HN 2.101 nan 8.290 nan 0.000 0.557 57 E N -1.761 118.417 120.200 -0.037 0.000 2.412 57 E HA 0.707 5.056 4.350 -0.002 0.000 0.279 57 E C -1.211 175.373 176.600 -0.027 0.000 0.984 57 E CA -1.244 55.138 56.400 -0.031 0.000 0.788 57 E CB 1.949 31.636 29.700 -0.021 0.000 1.277 57 E HN 0.843 nan 8.360 nan 0.000 0.455 58 I N 2.380 122.936 120.570 -0.022 0.000 2.468 58 I HA 0.383 4.551 4.170 -0.002 0.000 0.285 58 I C -0.994 175.133 176.117 0.017 0.000 1.039 58 I CA -0.955 60.341 61.300 -0.006 0.000 1.074 58 I CB 1.505 39.489 38.000 -0.026 0.000 1.228 58 I HN 0.455 nan 8.210 nan 0.000 0.436 59 I N 6.345 126.941 120.570 0.043 0.000 2.466 59 I HA 0.267 4.436 4.170 -0.002 0.000 0.289 59 I C -1.084 175.102 176.117 0.115 0.000 1.026 59 I CA -0.814 60.520 61.300 0.057 0.000 1.078 59 I CB 1.745 39.759 38.000 0.024 0.000 1.249 59 I HN 0.455 nan 8.210 nan 0.000 0.429 60 Y N 7.051 127.345 120.300 -0.011 0.000 2.342 60 Y HA 0.352 4.901 4.550 -0.002 0.000 0.338 60 Y C 0.614 176.513 175.900 -0.002 0.000 0.965 60 Y CA -0.600 57.498 58.100 -0.003 0.000 1.159 60 Y CB 0.654 39.110 38.460 -0.007 0.000 1.157 60 Y HN 0.644 nan 8.280 nan 0.000 0.486 61 N N 4.450 122.852 118.700 -0.498 0.000 2.716 61 N HA -0.210 4.529 4.740 -0.002 0.000 0.250 61 N C 0.976 176.370 175.510 -0.193 0.000 1.033 61 N CA 1.644 54.445 53.050 -0.414 0.000 0.727 61 N CB -1.222 36.886 38.487 -0.631 0.000 0.950 61 N HN 1.303 nan 8.380 nan 0.000 0.541 62 G N -3.212 105.524 108.800 -0.106 0.000 2.179 62 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.260 62 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.260 62 G C -0.034 174.849 174.900 -0.027 0.000 0.977 62 G CA 0.406 45.474 45.100 -0.054 0.000 0.641 62 G HN 0.533 nan 8.290 nan 0.000 0.533 63 V N 1.434 121.341 119.914 -0.012 0.000 2.495 63 V HA 0.539 4.658 4.120 -0.002 0.000 0.298 63 V C -2.008 174.111 176.094 0.041 0.000 1.031 63 V CA -1.930 60.380 62.300 0.017 0.000 0.871 63 V CB 2.129 33.971 31.823 0.031 0.000 0.988 63 V HN 0.044 nan 8.190 nan 0.000 0.432 64 P HA 0.055 nan 4.420 nan 0.000 0.264 64 P C 0.873 178.184 177.300 0.019 0.000 1.183 64 P CA 0.174 63.281 63.100 0.013 0.000 0.763 64 P CB 0.558 32.255 31.700 -0.006 0.000 0.807 65 I N 3.980 124.556 120.570 0.011 0.000 2.423 65 I HA -0.252 3.917 4.170 -0.002 0.000 0.254 65 I C 1.766 177.852 176.117 -0.051 0.000 1.151 65 I CA 2.179 63.474 61.300 -0.009 0.000 1.421 65 I CB -0.661 37.316 38.000 -0.040 0.000 1.079 65 I HN 0.393 nan 8.210 nan 0.000 0.431 66 T N -2.824 111.695 114.554 -0.057 0.000 3.007 66 T HA -0.113 4.236 4.350 -0.002 0.000 0.270 66 T C 1.712 176.378 174.700 -0.058 0.000 1.107 66 T CA 0.866 62.920 62.100 -0.077 0.000 1.118 66 T CB -0.437 68.386 68.868 -0.074 0.000 0.889 66 T HN 0.366 nan 8.240 nan 0.000 0.506 67 K N 1.212 121.594 120.400 -0.030 0.000 2.444 67 K HA 0.188 4.506 4.320 -0.002 0.000 0.193 67 K C 0.940 177.536 176.600 -0.006 0.000 1.024 67 K CA 0.330 56.607 56.287 -0.016 0.000 1.077 67 K CB 0.520 33.020 32.500 -0.001 0.000 0.833 67 K HN 0.481 nan 8.250 nan 0.000 0.517 68 V N -2.624 117.281 119.914 -0.014 0.000 2.838 68 V HA 0.231 4.349 4.120 -0.002 0.000 0.363 68 V C 0.855 176.911 176.094 -0.064 0.000 1.324 68 V CA -0.579 61.715 62.300 -0.010 0.000 1.220 68 V CB 0.305 32.161 31.823 0.054 0.000 1.328 68 V HN -0.022 nan 8.190 nan 0.000 0.595 69 K N 1.811 122.161 120.400 -0.084 0.000 2.113 69 K HA -0.060 4.258 4.320 -0.002 0.000 0.208 69 K C 2.105 178.652 176.600 -0.088 0.000 1.047 69 K CA 1.840 58.054 56.287 -0.120 0.000 0.928 69 K CB -0.326 32.089 32.500 -0.141 0.000 0.716 69 K HN 0.682 nan 8.250 nan 0.000 0.446 70 G N 1.197 109.960 108.800 -0.061 0.000 2.559 70 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.216 70 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.216 70 G C 1.061 176.000 174.900 0.065 0.000 1.126 70 G CA 0.438 45.515 45.100 -0.039 0.000 0.778 70 G HN 0.261 nan 8.290 nan 0.000 0.543 71 K N -0.434 119.977 120.400 0.017 0.000 2.404 71 K HA 0.289 4.607 4.320 -0.002 0.000 0.194 71 K C 0.035 176.585 176.600 -0.083 0.000 1.023 71 K CA -0.079 56.202 56.287 -0.011 0.000 1.094 71 K CB 0.571 33.028 32.500 -0.071 0.000 0.841 71 K HN 0.289 nan 8.250 nan 0.000 0.523 72 I N 0.793 121.352 120.570 -0.019 0.000 2.377 72 I HA 0.248 4.417 4.170 -0.002 0.000 0.293 72 I C -0.809 175.392 176.117 0.140 0.000 0.987 72 I CA -0.987 60.287 61.300 -0.044 0.000 1.185 72 I CB 1.102 39.048 38.000 -0.090 0.000 1.341 72 I HN -0.133 nan 8.210 nan 0.000 0.455 73 F N 7.295 127.195 119.950 -0.084 0.000 2.449 73 F HA 0.504 5.031 4.527 -0.001 0.000 0.342 73 F C -1.142 174.781 175.800 0.205 0.000 1.127 73 F CA -0.740 57.306 58.000 0.076 0.000 0.975 73 F CB 1.172 40.098 39.000 -0.123 0.000 1.146 73 F HN 0.293 nan 8.300 nan 0.000 0.444 74 F N 8.148 128.055 119.950 -0.072 0.000 2.444 74 F HA 0.630 5.156 4.527 -0.002 0.000 0.342 74 F C -2.004 173.812 175.800 0.026 0.000 1.121 74 F CA -1.261 56.802 58.000 0.105 0.000 0.997 74 F CB 1.393 40.525 39.000 0.220 0.000 1.130 74 F HN 0.372 nan 8.300 nan 0.000 0.454 75 L N 9.685 130.629 121.223 -0.464 0.000 2.298 75 L HA 0.654 4.993 4.340 -0.002 0.000 0.284 75 L C -2.482 173.834 176.870 -0.924 0.000 1.013 75 L CA -2.301 52.282 54.840 -0.428 0.000 0.824 75 L CB 1.051 43.152 42.059 0.069 0.000 1.221 75 L HN 0.406 nan 8.230 nan 0.000 0.418 76 P HA 0.150 nan 4.420 nan 0.000 0.276 76 P C -0.179 177.003 177.300 -0.195 0.000 1.261 76 P CA -0.304 62.467 63.100 -0.548 0.000 0.800 76 P CB 0.549 32.126 31.700 -0.205 0.000 1.066 77 E N -0.054 120.115 120.200 -0.053 0.000 2.208 77 E HA -0.099 4.250 4.350 -0.002 0.000 0.193 77 E C 0.407 177.001 176.600 -0.010 0.000 0.988 77 E CA 0.431 56.826 56.400 -0.008 0.000 0.828 77 E CB -0.157 29.564 29.700 0.036 0.000 0.763 77 E HN 0.511 nan 8.360 nan 0.000 0.478 78 E N 1.839 122.031 120.200 -0.012 0.000 2.390 78 E HA 0.153 4.501 4.350 -0.002 0.000 0.261 78 E C -0.187 176.401 176.600 -0.019 0.000 1.076 78 E CA -0.258 56.136 56.400 -0.011 0.000 0.905 78 E CB 1.134 30.831 29.700 -0.005 0.000 0.984 78 E HN 0.203 nan 8.360 nan 0.000 0.427 79 I N 2.720 123.280 120.570 -0.017 0.000 2.388 79 I HA 0.229 4.398 4.170 -0.002 0.000 0.281 79 I C -0.665 175.436 176.117 -0.026 0.000 1.046 79 I CA -0.594 60.692 61.300 -0.022 0.000 1.187 79 I CB 0.563 38.548 38.000 -0.026 0.000 1.351 79 I HN 0.290 nan 8.210 nan 0.000 0.472 80 I N 7.833 128.391 120.570 -0.019 0.000 2.468 80 I HA 0.466 4.635 4.170 -0.002 0.000 0.285 80 I C -0.170 175.938 176.117 -0.015 0.000 1.039 80 I CA -0.668 60.622 61.300 -0.017 0.000 1.074 80 I CB 1.729 39.727 38.000 -0.004 0.000 1.228 80 I HN 0.202 nan 8.210 nan 0.000 0.436 81 V N 4.509 124.389 119.914 -0.057 0.000 3.078 81 V HA 0.764 4.882 4.120 -0.002 0.000 0.311 81 V C -2.779 173.277 176.094 -0.064 0.000 1.138 81 V CA -2.128 60.107 62.300 -0.107 0.000 1.007 81 V CB 1.849 33.459 31.823 -0.354 0.000 1.045 81 V HN 0.505 nan 8.190 nan 0.000 0.432 82 P HA 0.483 nan 4.420 nan 0.000 0.276 82 P C 0.000 177.281 177.300 -0.032 0.000 1.253 82 P CA -0.153 62.951 63.100 0.006 0.000 0.766 82 P CB 0.715 32.457 31.700 0.070 0.000 0.845 83 R N 1.971 122.456 120.500 -0.025 0.000 2.240 83 R HA 0.035 4.373 4.340 -0.002 0.000 0.203 83 R C 1.231 177.519 176.300 -0.020 0.000 1.011 83 R CA 0.907 56.986 56.100 -0.034 0.000 1.007 83 R CB 0.039 30.322 30.300 -0.028 0.000 0.911 83 R HN 0.449 nan 8.270 nan 0.000 0.468 84 K N 0.021 120.419 120.400 -0.003 0.000 2.374 84 K HA 0.160 4.479 4.320 -0.002 0.000 0.196 84 K C 0.317 176.926 176.600 0.015 0.000 1.023 84 K CA 0.021 56.310 56.287 0.005 0.000 1.103 84 K CB 0.583 33.088 32.500 0.009 0.000 0.848 84 K HN 0.121 nan 8.250 nan 0.000 0.528 85 I N 1.909 122.493 120.570 0.023 0.000 2.499 85 I HA 0.005 4.174 4.170 -0.002 0.000 0.296 85 I C 0.408 176.549 176.117 0.039 0.000 0.992 85 I CA -0.346 60.983 61.300 0.048 0.000 1.297 85 I CB 1.089 39.147 38.000 0.098 0.000 1.410 85 I HN 0.086 nan 8.210 nan 0.000 0.507 86 S N 5.052 120.783 115.700 0.051 0.000 2.614 86 S HA 0.141 4.610 4.470 -0.002 0.000 0.265 86 S C 1.161 175.806 174.600 0.074 0.000 1.303 86 S CA -0.800 57.427 58.200 0.045 0.000 1.000 86 S CB 1.587 64.812 63.200 0.040 0.000 0.935 86 S HN 0.520 nan 8.310 nan 0.000 0.551 87 V N 2.239 122.186 119.914 0.056 0.000 2.252 87 V HA -0.268 3.850 4.120 -0.002 0.000 0.249 87 V C 2.847 179.014 176.094 0.122 0.000 1.056 87 V CA 2.535 64.885 62.300 0.083 0.000 1.022 87 V CB -1.486 30.366 31.823 0.047 0.000 0.641 87 V HN 1.066 nan 8.190 nan 0.000 0.445 88 E N -0.095 120.152 120.200 0.080 0.000 2.106 88 E HA -0.256 4.092 4.350 -0.002 0.000 0.192 88 E C 1.635 178.281 176.600 0.078 0.000 0.984 88 E CA 1.636 58.077 56.400 0.069 0.000 0.806 88 E CB -0.415 29.311 29.700 0.043 0.000 0.750 88 E HN 0.534 nan 8.360 nan 0.000 0.458 89 D N 0.183 120.636 120.400 0.088 0.000 2.144 89 D HA -0.141 4.497 4.640 -0.002 0.000 0.200 89 D C 1.631 178.002 176.300 0.119 0.000 0.978 89 D CA 0.856 54.907 54.000 0.085 0.000 0.833 89 D CB -0.390 40.456 40.800 0.076 0.000 0.961 89 D HN 0.271 nan 8.370 nan 0.000 0.470 90 Y N 1.017 121.336 120.300 0.032 0.000 2.145 90 Y HA -0.202 4.346 4.550 -0.003 0.000 0.286 90 Y C 2.011 177.944 175.900 0.055 0.000 1.145 90 Y CA 1.178 59.303 58.100 0.042 0.000 1.148 90 Y CB -0.370 38.112 38.460 0.038 0.000 0.981 90 Y HN -0.118 nan 8.280 nan 0.000 0.507 91 L N 0.910 122.165 121.223 0.054 0.000 2.046 91 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 91 L C 2.559 179.402 176.870 -0.046 0.000 1.077 91 L CA 1.977 56.798 54.840 -0.032 0.000 0.747 91 L CB -0.951 41.133 42.059 0.043 0.000 0.896 91 L HN 0.209 nan 8.230 nan 0.000 0.432 92 K N -0.829 119.567 120.400 -0.005 0.000 2.057 92 K HA -0.171 4.148 4.320 -0.002 0.000 0.207 92 K C 2.033 178.628 176.600 -0.008 0.000 1.049 92 K CA 1.290 57.578 56.287 0.003 0.000 0.931 92 K CB -0.070 32.441 32.500 0.019 0.000 0.714 92 K HN 0.305 nan 8.250 nan 0.000 0.440 93 A N 0.514 123.314 122.820 -0.033 0.000 1.873 93 A HA -0.086 4.233 4.320 -0.002 0.000 0.215 93 A C 2.218 179.770 177.584 -0.053 0.000 1.186 93 A CA 1.457 53.472 52.037 -0.036 0.000 0.616 93 A CB -0.589 18.398 19.000 -0.022 0.000 0.823 93 A HN 0.158 nan 8.150 nan 0.000 0.442 94 V N 0.014 119.837 119.914 -0.151 0.000 2.295 94 V HA -0.264 3.855 4.120 -0.002 0.000 0.246 94 V C 3.073 179.246 176.094 0.133 0.000 1.049 94 V CA 1.984 64.254 62.300 -0.049 0.000 1.024 94 V CB -1.276 30.451 31.823 -0.160 0.000 0.648 94 V HN 0.611 nan 8.190 nan 0.000 0.447 95 A N -0.749 122.115 122.820 0.073 0.000 1.940 95 A HA -0.256 4.062 4.320 -0.002 0.000 0.219 95 A C 2.541 180.219 177.584 0.157 0.000 1.176 95 A CA 2.260 54.368 52.037 0.119 0.000 0.631 95 A CB -0.792 18.237 19.000 0.048 0.000 0.814 95 A HN 0.488 nan 8.150 nan 0.000 0.446 96 S N -0.558 115.196 115.700 0.090 0.000 2.419 96 S HA -0.059 4.410 4.470 -0.002 0.000 0.233 96 S C 1.799 176.434 174.600 0.058 0.000 1.016 96 S CA 1.152 59.391 58.200 0.065 0.000 0.974 96 S CB -0.563 62.656 63.200 0.032 0.000 0.786 96 S HN 0.511 nan 8.310 nan 0.000 0.492 97 L N -0.469 120.795 121.223 0.068 0.000 2.191 97 L HA -0.073 4.265 4.340 -0.002 0.000 0.212 97 L C 1.304 178.060 176.870 -0.190 0.000 1.103 97 L CA 1.147 55.958 54.840 -0.048 0.000 0.769 97 L CB -0.455 41.564 42.059 -0.067 0.000 0.908 97 L HN 0.412 nan 8.230 nan 0.000 0.438 98 Y N -0.484 119.837 120.300 0.036 0.000 2.493 98 Y HA 0.258 4.807 4.550 -0.002 0.000 0.275 98 Y C 1.694 177.611 175.900 0.027 0.000 1.183 98 Y CA 0.251 58.374 58.100 0.039 0.000 1.258 98 Y CB 0.337 38.838 38.460 0.069 0.000 1.108 98 Y HN 0.207 nan 8.280 nan 0.000 0.521 99 G N 0.542 109.405 108.800 0.105 0.000 2.168 99 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.257 99 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.257 99 G C -0.227 174.722 174.900 0.082 0.000 0.997 99 G CA 0.333 45.474 45.100 0.070 0.000 0.708 99 G HN 0.144 nan 8.290 nan 0.000 0.520 100 V N 0.393 120.372 119.914 0.109 0.000 2.439 100 V HA 0.528 4.646 4.120 -0.002 0.000 0.282 100 V C 0.457 176.585 176.094 0.057 0.000 1.039 100 V CA -0.687 61.662 62.300 0.081 0.000 0.913 100 V CB 1.674 33.549 31.823 0.086 0.000 0.983 100 V HN 0.224 nan 8.190 nan 0.000 0.460 101 K N 3.556 123.980 120.400 0.040 0.000 2.240 101 K HA 0.611 4.929 4.320 -0.002 0.000 0.271 101 K C -0.380 176.234 176.600 0.022 0.000 1.018 101 K CA -0.548 55.756 56.287 0.029 0.000 0.874 101 K CB 1.581 34.095 32.500 0.024 0.000 1.098 101 K HN 0.741 nan 8.250 nan 0.000 0.458 102 V N 0.234 120.160 119.914 0.019 0.000 2.581 102 V HA 0.647 4.765 4.120 -0.002 0.000 0.303 102 V C -0.109 175.991 176.094 0.011 0.000 1.041 102 V CA -1.307 61.001 62.300 0.012 0.000 0.907 102 V CB 1.586 33.413 31.823 0.008 0.000 0.994 102 V HN 0.912 nan 8.190 nan 0.000 0.442 103 N N 2.375 121.080 118.700 0.008 0.000 2.447 103 N HA 0.374 5.112 4.740 -0.002 0.000 0.271 103 N C 0.348 175.862 175.510 0.007 0.000 1.226 103 N CA -0.748 52.306 53.050 0.008 0.000 0.980 103 N CB 0.890 39.381 38.487 0.006 0.000 1.206 103 N HN 0.623 nan 8.380 nan 0.000 0.558 104 K N -0.747 119.658 120.400 0.008 0.000 2.280 104 K HA -0.107 4.211 4.320 -0.002 0.000 0.202 104 K C 1.362 177.965 176.600 0.005 0.000 1.047 104 K CA 0.792 57.084 56.287 0.008 0.000 0.942 104 K CB -0.183 32.323 32.500 0.010 0.000 0.739 104 K HN 0.574 nan 8.250 nan 0.000 0.457 105 N N 1.338 120.040 118.700 0.002 0.000 2.216 105 N HA -0.167 4.572 4.740 -0.002 0.000 0.183 105 N C 1.223 176.731 175.510 -0.004 0.000 1.017 105 N CA 1.251 54.300 53.050 -0.001 0.000 0.861 105 N CB 0.231 38.717 38.487 -0.001 0.000 0.986 105 N HN 0.268 nan 8.380 nan 0.000 0.428 106 E N 0.392 120.590 120.200 -0.004 0.000 2.106 106 E HA -0.067 4.282 4.350 -0.002 0.000 0.192 106 E C 2.122 178.716 176.600 -0.011 0.000 0.984 106 E CA 0.727 57.121 56.400 -0.009 0.000 0.806 106 E CB 0.070 29.765 29.700 -0.008 0.000 0.750 106 E HN 0.424 nan 8.360 nan 0.000 0.458 107 I N 0.448 121.016 120.570 -0.003 0.000 2.179 107 I HA -0.283 3.885 4.170 -0.002 0.000 0.242 107 I C 2.491 178.608 176.117 -0.001 0.000 1.088 107 I CA 0.871 62.172 61.300 0.001 0.000 1.357 107 I CB -0.099 37.908 38.000 0.011 0.000 1.051 107 I HN 0.209 nan 8.210 nan 0.000 0.409 108 M N 1.606 121.205 119.600 -0.001 0.000 2.159 108 M HA -0.186 4.293 4.480 -0.002 0.000 0.263 108 M C 2.020 178.314 176.300 -0.010 0.000 1.063 108 M CA 2.525 57.823 55.300 -0.003 0.000 1.110 108 M CB -1.113 31.486 32.600 -0.002 0.000 1.374 108 M HN 0.344 nan 8.290 nan 0.000 0.411 109 D N -0.691 119.701 120.400 -0.014 0.000 2.123 109 D HA -0.037 4.601 4.640 -0.002 0.000 0.196 109 D C 2.001 178.284 176.300 -0.028 0.000 0.992 109 D CA 2.073 56.060 54.000 -0.021 0.000 0.833 109 D CB -1.049 39.737 40.800 -0.023 0.000 0.954 109 D HN 0.683 nan 8.370 nan 0.000 0.455 110 A N -0.133 122.669 122.820 -0.030 0.000 1.898 110 A HA 0.148 4.466 4.320 -0.002 0.000 0.216 110 A C 2.428 179.994 177.584 -0.030 0.000 1.181 110 A CA 1.352 53.366 52.037 -0.039 0.000 0.620 110 A CB -0.435 18.540 19.000 -0.042 0.000 0.819 110 A HN 0.503 nan 8.150 nan 0.000 0.442 111 L N -0.757 120.457 121.223 -0.016 0.000 2.093 111 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 111 L C 2.594 179.455 176.870 -0.015 0.000 1.085 111 L CA 1.660 56.495 54.840 -0.009 0.000 0.755 111 L CB -0.464 41.596 42.059 0.002 0.000 0.904 111 L HN 0.622 nan 8.230 nan 0.000 0.435 112 E N 0.123 120.312 120.200 -0.018 0.000 2.118 112 E HA -0.222 4.126 4.350 -0.002 0.000 0.195 112 E C 2.098 178.681 176.600 -0.028 0.000 0.992 112 E CA 1.492 57.880 56.400 -0.021 0.000 0.804 112 E CB 0.095 29.783 29.700 -0.020 0.000 0.741 112 E HN 0.355 nan 8.360 nan 0.000 0.458 113 S N -0.159 115.521 115.700 -0.035 0.000 2.447 113 S HA -0.110 4.359 4.470 -0.002 0.000 0.233 113 S C 1.579 176.153 174.600 -0.043 0.000 1.006 113 S CA 1.089 59.263 58.200 -0.044 0.000 0.957 113 S CB 0.332 63.498 63.200 -0.056 0.000 0.773 113 S HN 0.448 nan 8.310 nan 0.000 0.507 114 V N -1.504 118.389 119.914 -0.035 0.000 3.276 114 V HA 0.400 4.519 4.120 -0.002 0.000 0.319 114 V C -0.067 176.012 176.094 -0.024 0.000 1.427 114 V CA -0.373 61.908 62.300 -0.031 0.000 1.102 114 V CB -0.833 30.974 31.823 -0.027 0.000 1.020 114 V HN 0.360 nan 8.190 nan 0.000 0.456 115 E N -0.387 119.799 120.200 -0.023 0.000 2.389 115 E HA -0.163 4.185 4.350 -0.002 0.000 0.243 115 E C -0.235 176.357 176.600 -0.014 0.000 1.154 115 E CA 0.581 56.970 56.400 -0.018 0.000 0.723 115 E CB -1.308 28.380 29.700 -0.019 0.000 1.261 115 E HN 0.595 nan 8.360 nan 0.000 0.390 116 V N 1.259 121.166 119.914 -0.011 0.000 2.398 116 V HA 0.204 4.322 4.120 -0.002 0.000 0.286 116 V C 0.690 176.782 176.094 -0.004 0.000 1.026 116 V CA -0.377 61.918 62.300 -0.007 0.000 0.868 116 V CB 1.643 33.465 31.823 -0.003 0.000 0.982 116 V HN 0.241 nan 8.190 nan 0.000 0.443 117 L N 2.882 124.103 121.223 -0.004 0.000 2.362 117 L HA 0.458 4.796 4.340 -0.002 0.000 0.204 117 L C 0.946 177.816 176.870 0.001 0.000 1.060 117 L CA 1.187 56.025 54.840 -0.003 0.000 0.827 117 L CB 0.157 42.214 42.059 -0.004 0.000 1.027 117 L HN 0.669 nan 8.230 nan 0.000 0.474 118 D N 0.131 120.532 120.400 0.001 0.000 2.393 118 D HA 0.112 4.751 4.640 -0.002 0.000 0.232 118 D C 1.057 177.362 176.300 0.008 0.000 1.192 118 D CA 0.098 54.100 54.000 0.003 0.000 0.882 118 D CB 0.908 41.709 40.800 0.001 0.000 1.038 118 D HN 0.079 nan 8.370 nan 0.000 0.499 119 L N 3.538 124.768 121.223 0.012 0.000 2.275 119 L HA -0.064 4.274 4.340 -0.002 0.000 0.215 119 L C 2.109 178.992 176.870 0.022 0.000 1.119 119 L CA 1.303 56.155 54.840 0.020 0.000 0.790 119 L CB -0.101 41.970 42.059 0.019 0.000 0.919 119 L HN 0.342 nan 8.230 nan 0.000 0.443 120 K N -0.751 119.658 120.400 0.015 0.000 2.361 120 K HA -0.010 4.309 4.320 -0.002 0.000 0.196 120 K C 0.825 177.433 176.600 0.013 0.000 1.039 120 K CA -0.022 56.274 56.287 0.015 0.000 1.001 120 K CB 0.189 32.696 32.500 0.011 0.000 0.795 120 K HN 0.068 nan 8.250 nan 0.000 0.495 121 K N 2.403 122.808 120.400 0.008 0.000 2.326 121 K HA 0.039 4.358 4.320 -0.002 0.000 0.275 121 K C -0.631 175.969 176.600 0.000 0.000 1.018 121 K CA -0.029 56.260 56.287 0.002 0.000 0.962 121 K CB 0.599 33.098 32.500 -0.003 0.000 0.953 121 K HN -0.156 nan 8.250 nan 0.000 0.475 122 K N 3.898 124.296 120.400 -0.004 0.000 2.270 122 K HA 0.061 4.379 4.320 -0.002 0.000 0.276 122 K C 1.076 177.660 176.600 -0.026 0.000 1.023 122 K CA -0.222 56.060 56.287 -0.008 0.000 0.955 122 K CB 0.641 33.137 32.500 -0.006 0.000 0.975 122 K HN 0.561 nan 8.250 nan 0.000 0.471 123 L N 1.600 122.795 121.223 -0.046 0.000 2.127 123 L HA -0.160 4.179 4.340 -0.002 0.000 0.211 123 L C 2.144 178.974 176.870 -0.066 0.000 1.089 123 L CA 1.459 56.249 54.840 -0.082 0.000 0.757 123 L CB -0.536 41.428 42.059 -0.158 0.000 0.899 123 L HN 0.954 nan 8.230 nan 0.000 0.434 124 G N -0.594 108.177 108.800 -0.048 0.000 2.625 124 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.214 124 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.214 124 G C 1.283 176.165 174.900 -0.029 0.000 1.132 124 G CA 0.222 45.300 45.100 -0.037 0.000 0.782 124 G HN 0.455 nan 8.290 nan 0.000 0.538 125 E N -0.703 119.481 120.200 -0.027 0.000 2.474 125 E HA 0.240 4.589 4.350 -0.002 0.000 0.195 125 E C 0.341 176.927 176.600 -0.023 0.000 1.039 125 E CA -0.318 56.069 56.400 -0.021 0.000 0.881 125 E CB 0.368 30.058 29.700 -0.015 0.000 0.970 125 E HN 0.336 nan 8.360 nan 0.000 0.486 126 L N 0.981 122.186 121.223 -0.031 0.000 2.352 126 L HA 0.293 4.632 4.340 -0.002 0.000 0.269 126 L C 0.714 177.565 176.870 -0.031 0.000 1.034 126 L CA -0.940 53.881 54.840 -0.031 0.000 0.806 126 L CB 1.400 43.435 42.059 -0.039 0.000 1.244 126 L HN -0.019 nan 8.230 nan 0.000 0.447 127 S N 0.150 115.834 115.700 -0.027 0.000 2.600 127 S HA 0.079 4.548 4.470 -0.002 0.000 0.265 127 S C 0.725 175.308 174.600 -0.030 0.000 1.325 127 S CA -0.599 57.586 58.200 -0.025 0.000 1.002 127 S CB 1.123 64.311 63.200 -0.020 0.000 0.921 127 S HN 0.601 nan 8.310 nan 0.000 0.554 128 Q N 1.592 121.376 119.800 -0.027 0.000 2.124 128 Q HA -0.058 4.281 4.340 -0.002 0.000 0.202 128 Q C 2.302 178.286 176.000 -0.027 0.000 0.977 128 Q CA 1.925 57.711 55.803 -0.029 0.000 0.850 128 Q CB -1.276 27.448 28.738 -0.023 0.000 0.901 128 Q HN 0.983 nan 8.270 nan 0.000 0.429 129 G N 0.275 109.061 108.800 -0.023 0.000 2.418 129 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.217 129 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.217 129 G C 1.472 176.359 174.900 -0.023 0.000 1.158 129 G CA 1.380 46.467 45.100 -0.021 0.000 0.771 129 G HN 0.325 nan 8.290 nan 0.000 0.545 130 T N 1.328 115.867 114.554 -0.024 0.000 2.746 130 T HA -0.035 4.313 4.350 -0.002 0.000 0.267 130 T C 2.391 177.072 174.700 -0.031 0.000 1.039 130 T CA 0.931 63.016 62.100 -0.024 0.000 1.142 130 T CB -0.147 68.706 68.868 -0.024 0.000 0.866 130 T HN 0.249 nan 8.240 nan 0.000 0.444 131 I N 0.749 121.292 120.570 -0.044 0.000 2.226 131 I HA -0.180 3.988 4.170 -0.002 0.000 0.245 131 I C 2.788 178.878 176.117 -0.045 0.000 1.100 131 I CA 1.106 62.365 61.300 -0.069 0.000 1.374 131 I CB -0.260 37.686 38.000 -0.090 0.000 1.057 131 I HN 0.054 nan 8.210 nan 0.000 0.413 132 R N 1.411 121.895 120.500 -0.027 0.000 2.096 132 R HA -0.123 4.215 4.340 -0.002 0.000 0.235 132 R C 2.264 178.567 176.300 0.004 0.000 1.127 132 R CA 1.530 57.626 56.100 -0.007 0.000 0.968 132 R CB -0.390 29.905 30.300 -0.009 0.000 0.861 132 R HN 0.239 nan 8.270 nan 0.000 0.440 133 R N -0.770 119.727 120.500 -0.006 0.000 2.091 133 R HA -0.096 4.243 4.340 -0.002 0.000 0.238 133 R C 2.172 178.480 176.300 0.013 0.000 1.136 133 R CA 1.697 57.794 56.100 -0.004 0.000 0.959 133 R CB -0.516 29.777 30.300 -0.011 0.000 0.856 133 R HN 0.082 nan 8.270 nan 0.000 0.437 134 V N 1.294 121.221 119.914 0.021 0.000 2.427 134 V HA -0.252 3.867 4.120 -0.002 0.000 0.248 134 V C 2.276 178.454 176.094 0.141 0.000 1.051 134 V CA 1.711 64.050 62.300 0.065 0.000 1.048 134 V CB -0.488 31.360 31.823 0.042 0.000 0.666 134 V HN 0.382 nan 8.190 nan 0.000 0.456 135 Q N -0.439 119.443 119.800 0.138 0.000 2.124 135 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 135 Q C 2.313 178.386 176.000 0.121 0.000 0.977 135 Q CA 1.477 57.412 55.803 0.220 0.000 0.850 135 Q CB -0.244 28.599 28.738 0.176 0.000 0.901 135 Q HN 0.542 nan 8.270 nan 0.000 0.429 136 L N 0.120 121.373 121.223 0.049 0.000 2.093 136 L HA -0.157 4.181 4.340 -0.002 0.000 0.208 136 L C 2.503 179.340 176.870 -0.055 0.000 1.085 136 L CA 0.836 55.668 54.840 -0.014 0.000 0.755 136 L CB -0.556 41.490 42.059 -0.021 0.000 0.904 136 L HN 0.200 nan 8.230 nan 0.000 0.435 137 A N 0.129 122.937 122.820 -0.019 0.000 1.933 137 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 137 A C 2.542 180.091 177.584 -0.058 0.000 1.175 137 A CA 1.955 53.970 52.037 -0.036 0.000 0.628 137 A CB -0.706 18.294 19.000 0.001 0.000 0.814 137 A HN 0.525 nan 8.150 nan 0.000 0.444 138 S N 0.163 115.854 115.700 -0.016 0.000 2.399 138 S HA -0.200 4.268 4.470 -0.002 0.000 0.231 138 S C 1.988 176.446 174.600 -0.235 0.000 1.022 138 S CA 2.110 60.278 58.200 -0.052 0.000 0.983 138 S CB -1.500 61.723 63.200 0.039 0.000 0.803 138 S HN 0.865 nan 8.310 nan 0.000 0.480 139 T N 0.747 115.073 114.554 -0.381 0.000 2.929 139 T HA 0.095 4.444 4.350 -0.002 0.000 0.271 139 T C 1.666 176.097 174.700 -0.449 0.000 1.085 139 T CA 1.067 62.743 62.100 -0.706 0.000 1.125 139 T CB -0.791 67.718 68.868 -0.599 0.000 0.874 139 T HN 0.477 nan 8.240 nan 0.000 0.494 140 L N -0.262 120.783 121.223 -0.297 0.000 2.552 140 L HA 0.302 4.640 4.340 -0.002 0.000 0.227 140 L C 2.050 178.824 176.870 -0.160 0.000 1.146 140 L CA 0.460 55.161 54.840 -0.231 0.000 0.858 140 L CB -0.323 41.636 42.059 -0.168 0.000 0.969 140 L HN 0.293 nan 8.230 nan 0.000 0.451 141 L N -0.667 120.466 121.223 -0.150 0.000 2.664 141 L HA 0.151 4.490 4.340 -0.002 0.000 0.233 141 L C 0.741 177.565 176.870 -0.077 0.000 1.113 141 L CA -0.247 54.540 54.840 -0.088 0.000 0.896 141 L CB 0.443 42.466 42.059 -0.061 0.000 1.163 141 L HN 0.062 nan 8.230 nan 0.000 0.497 142 V N -2.238 117.595 119.914 -0.135 0.000 2.997 142 V HA 0.321 4.439 4.120 -0.002 0.000 0.311 142 V C 0.660 176.697 176.094 -0.095 0.000 1.066 142 V CA -0.581 61.604 62.300 -0.191 0.000 1.039 142 V CB 1.265 32.743 31.823 -0.575 0.000 1.081 142 V HN 0.379 nan 8.190 nan 0.000 0.467 143 N N 0.948 119.609 118.700 -0.066 0.000 2.279 143 N HA 0.305 5.044 4.740 -0.002 0.000 0.226 143 N C 0.280 175.792 175.510 0.003 0.000 1.126 143 N CA 0.277 53.338 53.050 0.018 0.000 0.846 143 N CB -0.209 38.316 38.487 0.063 0.000 1.050 143 N HN 1.096 nan 8.380 nan 0.000 0.502 144 A N 0.538 123.279 122.820 -0.131 0.000 2.466 144 A HA 0.164 4.483 4.320 -0.002 0.000 0.238 144 A C 0.754 178.195 177.584 -0.237 0.000 1.074 144 A CA -0.134 51.745 52.037 -0.263 0.000 0.774 144 A CB 0.329 18.960 19.000 -0.615 0.000 1.015 144 A HN 0.436 nan 8.150 nan 0.000 0.498 145 E N 0.075 120.141 120.200 -0.222 0.000 2.473 145 E HA 0.233 4.581 4.350 -0.002 0.000 0.204 145 E C -0.696 175.789 176.600 -0.192 0.000 0.994 145 E CA 0.342 56.681 56.400 -0.101 0.000 0.945 145 E CB 0.359 30.064 29.700 0.008 0.000 0.990 145 E HN 0.665 nan 8.360 nan 0.000 0.493 146 I N 1.057 121.388 120.570 -0.399 0.000 2.478 146 I HA 0.263 4.432 4.170 -0.002 0.000 0.287 146 I C -1.320 174.581 176.117 -0.360 0.000 1.042 146 I CA -0.839 60.293 61.300 -0.281 0.000 1.067 146 I CB 1.215 39.029 38.000 -0.310 0.000 1.233 146 I HN -0.115 nan 8.210 nan 0.000 0.431 147 Y N 5.394 125.736 120.300 0.070 0.000 2.328 147 Y HA 0.588 5.137 4.550 -0.002 0.000 0.337 147 Y C -0.216 175.788 175.900 0.174 0.000 0.966 147 Y CA -0.975 57.204 58.100 0.132 0.000 1.136 147 Y CB 1.860 40.347 38.460 0.044 0.000 1.170 147 Y HN 0.155 nan 8.280 nan 0.000 0.470 148 V N 5.957 126.097 119.914 0.376 0.000 2.409 148 V HA 0.395 4.513 4.120 -0.002 0.000 0.290 148 V C -0.630 175.691 176.094 0.378 0.000 1.017 148 V CA -0.835 61.692 62.300 0.378 0.000 0.841 148 V CB 1.292 33.362 31.823 0.412 0.000 1.003 148 V HN 0.592 nan 8.190 nan 0.000 0.426 149 L N 3.594 124.979 121.223 0.269 0.000 2.342 149 L HA 0.569 4.908 4.340 -0.002 0.000 0.276 149 L C -0.655 176.298 176.870 0.138 0.000 0.997 149 L CA -0.478 54.454 54.840 0.153 0.000 0.838 149 L CB 1.804 43.944 42.059 0.136 0.000 1.224 149 L HN 0.467 nan 8.230 nan 0.000 0.416 150 D N 3.599 124.040 120.400 0.069 0.000 2.316 150 D HA 0.068 4.707 4.640 -0.002 0.000 0.245 150 D C 0.222 176.558 176.300 0.061 0.000 1.171 150 D CA 0.375 54.443 54.000 0.114 0.000 0.856 150 D CB 0.700 41.590 40.800 0.149 0.000 1.090 150 D HN 0.480 nan 8.370 nan 0.000 0.476 151 D N 4.065 124.515 120.400 0.084 0.000 2.737 151 D HA -0.146 4.492 4.640 -0.002 0.000 0.238 151 D C -1.498 174.827 176.300 0.041 0.000 1.157 151 D CA 0.084 54.120 54.000 0.061 0.000 0.694 151 D CB 0.015 40.844 40.800 0.049 0.000 1.021 151 D HN 0.350 nan 8.370 nan 0.000 0.420 152 P HA -0.166 nan 4.420 nan 0.000 0.216 152 P C 1.245 178.557 177.300 0.021 0.000 1.150 152 P CA 1.619 64.743 63.100 0.039 0.000 0.843 152 P CB -0.052 31.682 31.700 0.056 0.000 0.787 153 V N -3.357 116.567 119.914 0.016 0.000 3.177 153 V HA 0.247 4.366 4.120 -0.002 0.000 0.342 153 V C 0.833 176.920 176.094 -0.012 0.000 1.379 153 V CA -0.893 61.404 62.300 -0.005 0.000 1.191 153 V CB -0.547 31.263 31.823 -0.022 0.000 1.167 153 V HN -0.157 nan 8.190 nan 0.000 0.471 154 V N 2.037 121.951 119.914 -0.001 0.000 2.843 154 V HA 0.276 4.395 4.120 -0.002 0.000 0.305 154 V C 1.673 177.760 176.094 -0.010 0.000 1.120 154 V CA 1.521 63.819 62.300 -0.003 0.000 1.254 154 V CB 0.425 32.251 31.823 0.003 0.000 0.901 154 V HN 1.831 nan 8.190 nan 0.000 0.503 155 A N 4.310 127.123 122.820 -0.012 0.000 4.030 155 A HA -0.220 4.098 4.320 -0.002 0.000 0.261 155 A C 0.522 178.095 177.584 -0.019 0.000 0.920 155 A CA 1.300 53.329 52.037 -0.014 0.000 1.304 155 A CB -2.380 16.612 19.000 -0.015 0.000 1.035 155 A HN 0.949 nan 8.150 nan 0.000 0.829 156 I N 1.430 121.987 120.570 -0.023 0.000 2.529 156 I HA 0.413 4.582 4.170 -0.002 0.000 0.284 156 I C 1.096 177.194 176.117 -0.031 0.000 1.082 156 I CA 0.726 62.009 61.300 -0.028 0.000 1.406 156 I CB 0.495 38.475 38.000 -0.032 0.000 1.405 156 I HN 0.559 nan 8.210 nan 0.000 0.548 157 D N 4.585 124.969 120.400 -0.026 0.000 2.583 157 D HA -0.090 4.549 4.640 -0.002 0.000 0.232 157 D C 1.098 177.378 176.300 -0.033 0.000 1.128 157 D CA 0.078 54.063 54.000 -0.023 0.000 0.859 157 D CB 0.432 41.221 40.800 -0.018 0.000 1.169 157 D HN 0.811 nan 8.370 nan 0.000 0.481 158 E N 0.826 121.009 120.200 -0.028 0.000 2.097 158 E HA -0.152 4.196 4.350 -0.002 0.000 0.196 158 E C 2.194 178.777 176.600 -0.028 0.000 1.000 158 E CA 2.458 58.837 56.400 -0.035 0.000 0.804 158 E CB -0.327 29.365 29.700 -0.014 0.000 0.740 158 E HN 0.742 nan 8.360 nan 0.000 0.454 159 D N -1.419 118.977 120.400 -0.006 0.000 2.378 159 D HA 0.055 4.694 4.640 -0.002 0.000 0.227 159 D C 1.602 177.905 176.300 0.005 0.000 1.012 159 D CA 1.039 55.047 54.000 0.012 0.000 0.905 159 D CB -0.183 40.624 40.800 0.013 0.000 0.895 159 D HN 0.206 nan 8.370 nan 0.000 0.532 160 S N -1.024 114.665 115.700 -0.018 0.000 2.559 160 S HA 0.128 4.597 4.470 -0.002 0.000 0.226 160 S C 1.768 176.340 174.600 -0.047 0.000 1.030 160 S CA -0.234 57.952 58.200 -0.023 0.000 0.956 160 S CB 0.481 63.667 63.200 -0.024 0.000 0.900 160 S HN 0.403 nan 8.310 nan 0.000 0.510 161 K N 1.425 121.769 120.400 -0.094 0.000 2.020 161 K HA -0.145 4.173 4.320 -0.002 0.000 0.212 161 K C 1.709 178.222 176.600 -0.147 0.000 1.050 161 K CA 1.497 57.689 56.287 -0.159 0.000 0.929 161 K CB -0.270 32.062 32.500 -0.280 0.000 0.714 161 K HN 0.421 nan 8.250 nan 0.000 0.443 162 H N 0.460 119.542 119.070 0.020 0.000 2.389 162 H HA -0.069 4.485 4.556 -0.003 0.000 0.299 162 H C 2.100 177.331 175.328 -0.162 0.000 1.081 162 H CA 1.179 57.216 56.048 -0.018 0.000 1.345 162 H CB -0.017 29.777 29.762 0.054 0.000 1.393 162 H HN 0.188 nan 8.280 nan 0.000 0.520 163 K N 0.905 121.304 120.400 -0.001 0.000 2.032 163 K HA -0.114 4.205 4.320 -0.002 0.000 0.209 163 K C 2.143 178.692 176.600 -0.084 0.000 1.048 163 K CA 1.404 57.654 56.287 -0.061 0.000 0.927 163 K CB 0.019 32.498 32.500 -0.034 0.000 0.712 163 K HN -0.020 nan 8.250 nan 0.000 0.441 164 V N 1.259 121.136 119.914 -0.062 0.000 2.307 164 V HA -0.221 3.898 4.120 -0.002 0.000 0.245 164 V C 2.255 178.309 176.094 -0.066 0.000 1.045 164 V CA 1.380 63.645 62.300 -0.059 0.000 1.024 164 V CB -0.403 31.394 31.823 -0.043 0.000 0.651 164 V HN 0.346 nan 8.190 nan 0.000 0.449 165 L N 0.197 121.388 121.223 -0.054 0.000 2.046 165 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 165 L C 2.368 179.182 176.870 -0.094 0.000 1.077 165 L CA 1.951 56.780 54.840 -0.018 0.000 0.747 165 L CB -0.768 41.357 42.059 0.110 0.000 0.896 165 L HN 0.223 nan 8.230 nan 0.000 0.432 166 K N -1.228 119.009 120.400 -0.272 0.000 2.057 166 K HA -0.169 4.150 4.320 -0.002 0.000 0.207 166 K C 2.343 178.840 176.600 -0.171 0.000 1.049 166 K CA 1.498 57.578 56.287 -0.346 0.000 0.931 166 K CB -0.396 31.811 32.500 -0.489 0.000 0.714 166 K HN 0.359 nan 8.250 nan 0.000 0.440 167 S N 0.763 116.382 115.700 -0.135 0.000 2.370 167 S HA -0.126 4.343 4.470 -0.002 0.000 0.226 167 S C 1.910 176.453 174.600 -0.094 0.000 1.033 167 S CA 0.954 59.094 58.200 -0.100 0.000 1.011 167 S CB -0.111 63.039 63.200 -0.083 0.000 0.852 167 S HN 0.122 nan 8.310 nan 0.000 0.457 168 I N 1.598 122.113 120.570 -0.092 0.000 2.202 168 I HA -0.093 4.075 4.170 -0.002 0.000 0.242 168 I C 2.318 178.368 176.117 -0.113 0.000 1.091 168 I CA 1.159 62.395 61.300 -0.105 0.000 1.368 168 I CB -1.440 36.507 38.000 -0.089 0.000 1.058 168 I HN 0.357 nan 8.210 nan 0.000 0.410 169 L N 0.491 121.671 121.223 -0.072 0.000 2.083 169 L HA -0.198 4.141 4.340 -0.002 0.000 0.209 169 L C 2.687 179.522 176.870 -0.059 0.000 1.083 169 L CA 1.166 55.979 54.840 -0.046 0.000 0.752 169 L CB -0.702 41.375 42.059 0.031 0.000 0.899 169 L HN 0.178 nan 8.230 nan 0.000 0.433 170 E N 0.157 120.317 120.200 -0.066 0.000 2.110 170 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 170 E C 1.990 178.547 176.600 -0.072 0.000 0.988 170 E CA 1.244 57.609 56.400 -0.059 0.000 0.804 170 E CB -0.285 29.378 29.700 -0.062 0.000 0.745 170 E HN 0.539 nan 8.360 nan 0.000 0.458 171 I N -0.116 120.394 120.570 -0.100 0.000 2.277 171 I HA -0.121 4.048 4.170 -0.002 0.000 0.243 171 I C 2.460 178.479 176.117 -0.163 0.000 1.094 171 I CA 0.977 62.205 61.300 -0.120 0.000 1.393 171 I CB -0.224 37.695 38.000 -0.134 0.000 1.078 171 I HN 0.161 nan 8.210 nan 0.000 0.417 172 L N 1.242 122.324 121.223 -0.235 0.000 2.083 172 L HA -0.197 4.141 4.340 -0.002 0.000 0.209 172 L C 2.573 179.334 176.870 -0.182 0.000 1.083 172 L CA 1.404 56.023 54.840 -0.369 0.000 0.752 172 L CB -0.659 41.090 42.059 -0.516 0.000 0.899 172 L HN 0.360 nan 8.230 nan 0.000 0.433 173 K N -0.267 120.079 120.400 -0.091 0.000 2.365 173 K HA -0.098 4.221 4.320 -0.002 0.000 0.199 173 K C 1.494 178.093 176.600 -0.003 0.000 1.045 173 K CA 1.031 57.307 56.287 -0.018 0.000 0.962 173 K CB -0.062 32.437 32.500 -0.001 0.000 0.759 173 K HN 0.068 nan 8.250 nan 0.000 0.469 174 E N 1.143 121.327 120.200 -0.026 0.000 2.285 174 E HA 0.006 4.354 4.350 -0.002 0.000 0.194 174 E C 1.236 177.843 176.600 0.013 0.000 0.997 174 E CA 0.896 57.291 56.400 -0.008 0.000 0.845 174 E CB 0.024 29.711 29.700 -0.022 0.000 0.782 174 E HN 0.540 nan 8.360 nan 0.000 0.491 175 K N -0.986 119.421 120.400 0.012 0.000 2.308 175 K HA 0.305 4.624 4.320 -0.002 0.000 0.197 175 K C 1.067 177.766 176.600 0.164 0.000 1.049 175 K CA 0.659 56.989 56.287 0.072 0.000 0.991 175 K CB 1.154 33.684 32.500 0.050 0.000 0.836 175 K HN 0.219 nan 8.250 nan 0.000 0.500 176 G N 0.498 109.407 108.800 0.181 0.000 2.427 176 G HA2 0.293 4.252 3.960 -0.002 0.000 0.306 176 G HA3 0.293 4.252 3.960 -0.002 0.000 0.306 176 G C -1.581 173.442 174.900 0.204 0.000 1.280 176 G CA -0.997 44.240 45.100 0.229 0.000 0.837 176 G HN -0.044 nan 8.290 nan 0.000 0.482 177 I N 0.576 121.264 120.570 0.196 0.000 2.529 177 I HA 0.398 4.566 4.170 -0.002 0.000 0.284 177 I C -0.203 176.040 176.117 0.211 0.000 1.082 177 I CA -0.379 61.020 61.300 0.166 0.000 1.406 177 I CB 1.444 39.527 38.000 0.139 0.000 1.405 177 I HN 0.116 nan 8.210 nan 0.000 0.548 178 V N 7.885 127.897 119.914 0.163 0.000 2.531 178 V HA 0.482 4.601 4.120 -0.002 0.000 0.301 178 V C -0.247 175.927 176.094 0.133 0.000 1.034 178 V CA -0.497 61.905 62.300 0.170 0.000 0.865 178 V CB 1.723 33.610 31.823 0.106 0.000 0.995 178 V HN 0.445 nan 8.190 nan 0.000 0.424 179 I N 6.196 126.870 120.570 0.173 0.000 2.466 179 I HA 0.630 4.799 4.170 -0.002 0.000 0.289 179 I C -0.359 175.884 176.117 0.210 0.000 1.026 179 I CA -0.460 60.947 61.300 0.179 0.000 1.078 179 I CB 1.823 39.980 38.000 0.261 0.000 1.249 179 I HN 0.679 nan 8.210 nan 0.000 0.429 180 I N 2.408 123.084 120.570 0.178 0.000 3.108 180 I HA 0.837 5.006 4.170 -0.002 0.000 0.312 180 I C -0.436 175.818 176.117 0.227 0.000 1.095 180 I CA -0.559 60.853 61.300 0.187 0.000 1.000 180 I CB 2.427 40.507 38.000 0.133 0.000 1.229 180 I HN 0.542 nan 8.210 nan 0.000 0.454 181 S N 1.634 117.459 115.700 0.209 0.000 2.566 181 S HA 0.923 5.392 4.470 -0.002 0.000 0.298 181 S C -0.499 174.197 174.600 0.160 0.000 1.083 181 S CA 0.002 58.332 58.200 0.217 0.000 0.978 181 S CB 1.601 64.927 63.200 0.210 0.000 1.073 181 S HN 1.235 nan 8.310 nan 0.000 0.491 182 S N 1.420 117.221 115.700 0.168 0.000 2.727 182 S HA 0.548 5.017 4.470 -0.002 0.000 0.278 182 S C -0.206 174.481 174.600 0.145 0.000 1.186 182 S CA -1.129 57.148 58.200 0.127 0.000 0.836 182 S CB 1.141 64.396 63.200 0.091 0.000 1.186 182 S HN 0.703 nan 8.310 nan 0.000 0.499 183 R N 0.792 121.356 120.500 0.107 0.000 2.334 183 R HA 0.320 4.659 4.340 -0.002 0.000 0.216 183 R C 0.184 176.558 176.300 0.122 0.000 0.905 183 R CA 0.438 56.606 56.100 0.114 0.000 1.064 183 R CB 0.135 30.483 30.300 0.080 0.000 1.046 183 R HN 0.799 nan 8.270 nan 0.000 0.508 184 E N -1.305 118.923 120.200 0.047 0.000 2.412 184 E HA 0.341 4.690 4.350 -0.002 0.000 0.279 184 E C -1.362 174.969 176.600 -0.448 0.000 0.984 184 E CA -0.732 55.601 56.400 -0.111 0.000 0.788 184 E CB 0.802 30.475 29.700 -0.045 0.000 1.277 184 E HN -0.048 nan 8.360 nan 0.000 0.455 185 E N 1.914 121.684 120.200 -0.716 0.000 2.398 185 E HA 0.380 4.729 4.350 -0.002 0.000 0.263 185 E C -0.587 175.800 176.600 -0.355 0.000 1.046 185 E CA 0.016 56.026 56.400 -0.650 0.000 0.908 185 E CB 0.376 nan 29.700 nan 0.000 0.963 185 E HN 0.389 nan 8.360 nan 0.000 0.431 186 L N 2.167 123.176 121.223 -0.357 0.000 2.349 186 L HA 0.282 4.621 4.340 -0.002 0.000 0.278 186 L C 1.742 178.333 176.870 -0.464 0.000 0.996 186 L CA -0.392 54.148 54.840 -0.501 0.000 0.825 186 L CB 2.164 43.791 42.059 -0.720 0.000 1.243 186 L HN 0.798 nan 8.230 nan 0.000 0.412 187 S N 1.917 117.381 115.700 -0.393 0.000 2.399 187 S HA -0.240 4.229 4.470 -0.002 0.000 0.231 187 S C 1.456 175.984 174.600 -0.120 0.000 1.022 187 S CA 1.311 59.395 58.200 -0.193 0.000 0.983 187 S CB -0.471 62.670 63.200 -0.097 0.000 0.803 187 S HN 0.714 nan 8.310 nan 0.000 0.480 188 Y N 0.004 120.273 120.300 -0.052 0.000 2.490 188 Y HA 0.578 5.127 4.550 -0.001 0.000 0.281 188 Y C 0.615 176.503 175.900 -0.021 0.000 1.174 188 Y CA -1.833 56.247 58.100 -0.034 0.000 1.295 188 Y CB -1.311 37.130 38.460 -0.031 0.000 1.062 188 Y HN 0.170 nan 8.280 nan 0.000 0.522 189 C N 2.382 121.602 119.300 -0.133 0.000 2.350 189 C HA 0.151 4.610 4.460 -0.002 0.000 0.348 189 C C 1.137 176.102 174.990 -0.042 0.000 1.260 189 C CA -0.661 58.324 59.018 -0.056 0.000 1.966 189 C CB 0.742 28.412 27.740 -0.117 0.000 2.380 189 C HN 0.564 nan 8.230 nan 0.000 0.535 190 D N 0.825 121.218 120.400 -0.011 0.000 2.144 190 D HA -0.040 4.599 4.640 -0.002 0.000 0.199 190 D C 0.121 176.407 176.300 -0.024 0.000 0.984 190 D CA 1.296 55.290 54.000 -0.009 0.000 0.834 190 D CB 0.116 40.918 40.800 0.003 0.000 0.955 190 D HN 0.352 nan 8.370 nan 0.000 0.465 191 V N 1.282 121.171 119.914 -0.042 0.000 2.483 191 V HA 0.273 4.392 4.120 -0.002 0.000 0.297 191 V C -0.765 175.288 176.094 -0.068 0.000 1.027 191 V CA -0.977 61.292 62.300 -0.052 0.000 0.855 191 V CB 1.835 33.614 31.823 -0.073 0.000 0.995 191 V HN 0.083 nan 8.190 nan 0.000 0.424 192 N N 3.646 122.335 118.700 -0.019 0.000 2.417 192 N HA 0.403 5.141 4.740 -0.002 0.000 0.274 192 N C -0.920 174.659 175.510 0.114 0.000 0.987 192 N CA -0.518 52.570 53.050 0.062 0.000 0.912 192 N CB 2.377 40.902 38.487 0.062 0.000 1.177 192 N HN 0.594 nan 8.380 nan 0.000 0.490 193 E N 1.524 121.772 120.200 0.079 0.000 2.141 193 E HA 0.136 4.484 4.350 -0.002 0.000 0.259 193 E C -0.600 175.942 176.600 -0.097 0.000 0.883 193 E CA -0.554 55.890 56.400 0.074 0.000 0.744 193 E CB 1.166 30.951 29.700 0.141 0.000 1.150 193 E HN 0.374 nan 8.360 nan 0.000 0.420 194 N N 3.883 122.434 118.700 -0.248 0.000 2.431 194 N HA 0.022 4.760 4.740 -0.002 0.000 0.265 194 N C 0.963 176.378 175.510 -0.159 0.000 1.184 194 N CA 0.081 52.829 53.050 -0.502 0.000 0.943 194 N CB 0.654 39.034 38.487 -0.178 0.000 1.080 194 N HN 0.503 nan 8.380 nan 0.000 0.477 195 L N 3.208 124.343 121.223 -0.146 0.000 2.465 195 L HA -0.106 4.233 4.340 -0.002 0.000 0.224 195 L C 1.356 178.202 176.870 -0.041 0.000 1.145 195 L CA 0.518 55.377 54.840 0.031 0.000 0.834 195 L CB -0.380 41.677 42.059 -0.003 0.000 0.944 195 L HN 0.669 nan 8.230 nan 0.000 0.451 196 H N 0.176 119.220 119.070 -0.043 0.000 2.422 196 H HA -0.168 4.387 4.556 -0.002 0.000 0.298 196 H C 2.091 177.352 175.328 -0.111 0.000 1.098 196 H CA 1.209 57.228 56.048 -0.049 0.000 1.315 196 H CB 0.115 29.851 29.762 -0.043 0.000 1.382 196 H HN 0.218 nan 8.280 nan 0.000 0.523 197 K N 0.021 120.336 120.400 -0.141 0.000 2.211 197 K HA -0.166 4.153 4.320 -0.002 0.000 0.204 197 K C 0.464 176.779 176.600 -0.474 0.000 1.047 197 K CA 1.258 57.295 56.287 -0.416 0.000 0.935 197 K CB 0.141 32.163 32.500 -0.796 0.000 0.728 197 K HN 0.473 nan 8.250 nan 0.000 0.452 198 Y N -0.688 119.627 120.300 0.025 0.000 2.500 198 Y HA 0.187 4.735 4.550 -0.002 0.000 0.246 198 Y C 0.748 176.649 175.900 0.001 0.000 1.146 198 Y CA -0.569 57.535 58.100 0.007 0.000 1.230 198 Y CB 0.563 39.016 38.460 -0.012 0.000 1.214 198 Y HN -0.191 nan 8.280 nan 0.000 0.526 199 S N 0.768 116.537 115.700 0.115 0.000 2.549 199 S HA 0.211 4.679 4.470 -0.002 0.000 0.279 199 S C 0.648 175.289 174.600 0.069 0.000 1.321 199 S CA -0.188 58.062 58.200 0.083 0.000 1.054 199 S CB 0.462 63.709 63.200 0.078 0.000 0.899 199 S HN 0.243 nan 8.310 nan 0.000 0.497 200 T N 0.000 114.588 114.554 0.056 0.000 3.816 200 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 200 T CA 0.000 62.127 62.100 0.044 0.000 1.349 200 T CB 0.000 68.890 68.868 0.036 0.000 0.612 200 T HN 0.000 nan 8.240 nan 0.000 0.658