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 1nv8_1_A DATA FIRST_RESID 12 DATA SEQUENCE RKIWSLIRDC SGKLEGVTET SVLEVLLIVS RVLGIRKEDL FLKDLGVSPT DATA SEQUENCE EEKRILELVE KRASGYPLHY ILGEKEFMGL SFLVEEGVFV PRPETEELVE DATA SEQUENCE LALELIRKYG IKTVADIGTG SGAIGVSVAK FSDAIVFATD VSSKAVEIAR DATA SEQUENCE KNAERHGVSD RFFVRKGEFL EPFKEKFASI EMILSNPPYV KSSAHLPKDV DATA SEQUENCE LFEPPEALFG GEDGLDFYRE FFGRYDTSGK IVLMEIGEDQ VEELKKIVSD DATA SEQUENCE TVFLKDSAGK YRFLLLNRRS S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.292 176.300 -0.013 0.000 0.893 12 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 12 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 13 K N 2.263 122.666 120.400 0.005 0.000 2.339 13 K HA 0.166 4.486 4.320 -0.000 0.000 0.286 13 K C 1.024 177.621 176.600 -0.004 0.000 1.050 13 K CA -0.017 56.285 56.287 0.024 0.000 0.956 13 K CB 0.884 33.423 32.500 0.066 0.000 0.990 13 K HN 0.234 nan 8.250 nan 0.000 0.475 14 I N 3.993 124.521 120.570 -0.069 0.000 2.394 14 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 14 I C 0.648 176.569 176.117 -0.326 0.000 1.136 14 I CA 1.147 62.300 61.300 -0.245 0.000 1.425 14 I CB 0.129 37.889 38.000 -0.400 0.000 1.079 14 I HN 0.798 nan 8.210 nan 0.000 0.425 15 W N 1.003 122.290 121.300 -0.023 0.000 2.436 15 W HA -0.120 4.539 4.660 -0.001 0.000 0.284 15 W C 2.900 179.413 176.519 -0.010 0.000 1.225 15 W CA 1.146 58.480 57.345 -0.017 0.000 1.271 15 W CB -0.383 29.073 29.460 -0.007 0.000 1.114 15 W HN 0.201 nan 8.180 nan 0.000 0.559 16 S N 0.058 115.862 115.700 0.173 0.000 2.428 16 S HA -0.130 4.339 4.470 -0.000 0.000 0.230 16 S C 1.734 176.359 174.600 0.041 0.000 1.014 16 S CA 0.853 59.111 58.200 0.097 0.000 0.957 16 S CB -0.744 62.499 63.200 0.071 0.000 0.784 16 S HN 0.144 nan 8.310 nan 0.000 0.499 17 L N 1.954 123.176 121.223 -0.001 0.000 2.017 17 L HA 0.142 4.481 4.340 -0.000 0.000 0.208 17 L C 2.096 178.941 176.870 -0.041 0.000 1.073 17 L CA 1.387 56.204 54.840 -0.038 0.000 0.745 17 L CB -0.821 41.189 42.059 -0.082 0.000 0.894 17 L HN 0.268 nan 8.230 nan 0.000 0.432 18 I N -0.793 119.742 120.570 -0.059 0.000 2.226 18 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 18 I C 2.761 178.896 176.117 0.030 0.000 1.100 18 I CA 1.201 62.473 61.300 -0.047 0.000 1.374 18 I CB -0.402 37.541 38.000 -0.096 0.000 1.057 18 I HN 0.302 nan 8.210 nan 0.000 0.413 19 R N 0.985 121.531 120.500 0.076 0.000 2.066 19 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 19 R C 1.690 178.014 176.300 0.040 0.000 1.131 19 R CA 2.038 58.184 56.100 0.075 0.000 0.955 19 R CB -0.489 29.868 30.300 0.096 0.000 0.851 19 R HN 0.360 nan 8.270 nan 0.000 0.432 20 D N 0.116 120.533 120.400 0.028 0.000 2.144 20 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 20 D C 2.052 178.355 176.300 0.004 0.000 0.978 20 D CA 1.070 55.078 54.000 0.014 0.000 0.833 20 D CB -0.452 40.353 40.800 0.008 0.000 0.961 20 D HN 0.287 nan 8.370 nan 0.000 0.470 21 C N 1.176 120.473 119.300 -0.005 0.000 2.440 21 C HA -0.107 4.353 4.460 -0.000 0.000 0.278 21 C C 3.125 178.111 174.990 -0.006 0.000 1.295 21 C CA 1.193 60.203 59.018 -0.014 0.000 1.738 21 C CB -0.958 26.763 27.740 -0.031 0.000 1.987 21 C HN 0.446 nan 8.230 nan 0.000 0.492 22 S N 1.441 117.143 115.700 0.004 0.000 2.383 22 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 22 S C 2.018 176.624 174.600 0.011 0.000 1.030 22 S CA 1.812 60.019 58.200 0.011 0.000 1.002 22 S CB -0.966 62.251 63.200 0.028 0.000 0.829 22 S HN 0.587 nan 8.310 nan 0.000 0.467 23 G N 1.845 110.653 108.800 0.013 0.000 2.432 23 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.219 23 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.219 23 G C 1.474 176.379 174.900 0.007 0.000 1.135 23 G CA 0.702 45.809 45.100 0.012 0.000 0.767 23 G HN 0.659 nan 8.290 nan 0.000 0.550 24 K N -0.127 120.275 120.400 0.003 0.000 2.439 24 K HA 0.185 4.505 4.320 -0.000 0.000 0.197 24 K C 1.616 178.216 176.600 0.000 0.000 1.041 24 K CA 0.303 56.590 56.287 0.001 0.000 0.970 24 K CB -0.010 32.488 32.500 -0.004 0.000 0.773 24 K HN 0.305 nan 8.250 nan 0.000 0.479 25 L N 0.482 121.705 121.223 -0.001 0.000 2.667 25 L HA 0.090 4.430 4.340 -0.000 0.000 0.232 25 L C 1.516 178.386 176.870 0.001 0.000 1.138 25 L CA -0.186 54.652 54.840 -0.004 0.000 0.921 25 L CB 0.060 42.111 42.059 -0.013 0.000 1.180 25 L HN 0.024 nan 8.230 nan 0.000 0.487 26 E N 1.417 121.621 120.200 0.006 0.000 2.108 26 E HA -0.214 4.136 4.350 -0.000 0.000 0.203 26 E C 1.982 178.589 176.600 0.012 0.000 1.022 26 E CA 1.729 58.135 56.400 0.010 0.000 0.823 26 E CB -0.149 29.558 29.700 0.012 0.000 0.744 26 E HN 0.490 nan 8.360 nan 0.000 0.456 27 G N -0.492 108.316 108.800 0.014 0.000 3.141 27 G HA2 0.109 4.068 3.960 -0.000 0.000 0.218 27 G HA3 0.109 4.068 3.960 -0.000 0.000 0.218 27 G C 1.333 176.246 174.900 0.021 0.000 1.170 27 G CA -0.017 45.094 45.100 0.018 0.000 0.769 27 G HN 0.149 nan 8.290 nan 0.000 0.546 28 V N -0.810 119.112 119.914 0.013 0.000 3.570 28 V HA 0.310 4.429 4.120 -0.000 0.000 0.257 28 V C 0.885 176.978 176.094 -0.002 0.000 1.272 28 V CA 1.423 63.729 62.300 0.010 0.000 1.079 28 V CB 1.275 33.100 31.823 0.003 0.000 0.829 28 V HN 0.307 nan 8.190 nan 0.000 0.454 29 T N -1.702 112.850 114.554 -0.003 0.000 2.889 29 T HA 0.254 4.604 4.350 -0.000 0.000 0.315 29 T C 0.180 174.881 174.700 0.002 0.000 1.291 29 T CA -0.429 61.667 62.100 -0.007 0.000 1.028 29 T CB 1.934 70.789 68.868 -0.022 0.000 1.235 29 T HN 0.165 nan 8.240 nan 0.000 0.491 30 E N 1.274 121.477 120.200 0.004 0.000 2.371 30 E HA 0.031 4.381 4.350 -0.000 0.000 0.194 30 E C 0.838 177.445 176.600 0.012 0.000 1.012 30 E CA 0.702 57.108 56.400 0.010 0.000 0.860 30 E CB 0.065 29.772 29.700 0.012 0.000 0.811 30 E HN 0.719 nan 8.360 nan 0.000 0.502 31 T N -0.756 113.804 114.554 0.009 0.000 3.390 31 T HA 0.248 4.598 4.350 -0.000 0.000 0.315 31 T C 1.102 175.808 174.700 0.010 0.000 1.799 31 T CA -0.140 61.969 62.100 0.014 0.000 1.553 31 T CB 0.582 69.460 68.868 0.017 0.000 1.002 31 T HN -0.039 nan 8.240 nan 0.000 0.715 32 S N 0.846 116.552 115.700 0.011 0.000 2.383 32 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 32 S C 1.862 176.469 174.600 0.012 0.000 1.026 32 S CA 0.751 58.954 58.200 0.005 0.000 0.981 32 S CB -0.785 62.419 63.200 0.007 0.000 0.818 32 S HN 0.391 nan 8.310 nan 0.000 0.472 33 V N 2.014 121.947 119.914 0.031 0.000 2.332 33 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 33 V C 2.503 178.622 176.094 0.042 0.000 1.055 33 V CA 1.857 64.186 62.300 0.050 0.000 1.038 33 V CB -0.889 30.983 31.823 0.081 0.000 0.651 33 V HN 0.505 nan 8.190 nan 0.000 0.450 34 L N 0.284 121.531 121.223 0.041 0.000 2.046 34 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 34 L C 2.403 179.276 176.870 0.005 0.000 1.077 34 L CA 1.921 56.784 54.840 0.037 0.000 0.747 34 L CB -0.807 41.278 42.059 0.044 0.000 0.896 34 L HN 0.376 nan 8.230 nan 0.000 0.432 35 E N -0.765 119.427 120.200 -0.013 0.000 2.106 35 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 35 E C 2.177 178.748 176.600 -0.048 0.000 0.984 35 E CA 1.474 57.849 56.400 -0.043 0.000 0.806 35 E CB -0.236 29.430 29.700 -0.057 0.000 0.750 35 E HN 0.454 nan 8.360 nan 0.000 0.458 36 V N 1.944 121.834 119.914 -0.039 0.000 2.343 36 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 36 V C 2.440 178.485 176.094 -0.082 0.000 1.051 36 V CA 1.361 63.627 62.300 -0.057 0.000 1.036 36 V CB -0.534 31.261 31.823 -0.046 0.000 0.654 36 V HN 0.247 nan 8.190 nan 0.000 0.451 37 L N -0.691 120.492 121.223 -0.068 0.000 2.043 37 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 37 L C 2.424 179.241 176.870 -0.089 0.000 1.075 37 L CA 1.631 56.410 54.840 -0.102 0.000 0.752 37 L CB -0.556 41.476 42.059 -0.045 0.000 0.891 37 L HN 0.324 nan 8.230 nan 0.000 0.432 38 L N -0.761 120.431 121.223 -0.051 0.000 2.072 38 L HA -0.187 4.153 4.340 -0.000 0.000 0.205 38 L C 2.464 179.304 176.870 -0.050 0.000 1.079 38 L CA 1.143 55.961 54.840 -0.036 0.000 0.752 38 L CB -0.271 41.776 42.059 -0.021 0.000 0.906 38 L HN 0.201 nan 8.230 nan 0.000 0.436 39 I N -0.940 119.593 120.570 -0.061 0.000 2.252 39 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 39 I C 2.428 178.501 176.117 -0.074 0.000 1.102 39 I CA 0.853 62.118 61.300 -0.059 0.000 1.385 39 I CB -0.118 37.847 38.000 -0.059 0.000 1.064 39 I HN -0.008 nan 8.210 nan 0.000 0.414 40 V N 0.206 120.057 119.914 -0.105 0.000 2.295 40 V HA -0.320 3.799 4.120 -0.000 0.000 0.246 40 V C 2.653 178.676 176.094 -0.119 0.000 1.049 40 V CA 2.304 64.523 62.300 -0.135 0.000 1.024 40 V CB -0.686 31.010 31.823 -0.212 0.000 0.648 40 V HN 0.572 nan 8.190 nan 0.000 0.447 41 S N 0.473 116.107 115.700 -0.110 0.000 2.356 41 S HA -0.290 4.180 4.470 -0.000 0.000 0.223 41 S C 2.190 176.757 174.600 -0.055 0.000 1.032 41 S CA 1.946 60.094 58.200 -0.085 0.000 1.005 41 S CB -0.374 62.784 63.200 -0.069 0.000 0.867 41 S HN 0.501 nan 8.310 nan 0.000 0.449 42 R N 1.431 121.905 120.500 -0.042 0.000 2.083 42 R HA -0.050 4.290 4.340 -0.000 0.000 0.237 42 R C 2.401 178.683 176.300 -0.030 0.000 1.137 42 R CA 2.274 58.359 56.100 -0.024 0.000 0.951 42 R CB -1.610 28.683 30.300 -0.012 0.000 0.851 42 R HN 0.480 nan 8.270 nan 0.000 0.434 43 V N 0.123 120.011 119.914 -0.044 0.000 2.323 43 V HA -0.047 4.073 4.120 -0.000 0.000 0.244 43 V C 1.927 177.992 176.094 -0.047 0.000 1.041 43 V CA 1.835 64.109 62.300 -0.044 0.000 1.025 43 V CB -0.321 31.474 31.823 -0.047 0.000 0.656 43 V HN 0.358 nan 8.190 nan 0.000 0.451 44 L N 1.386 122.572 121.223 -0.062 0.000 2.551 44 L HA 0.271 4.611 4.340 -0.000 0.000 0.228 44 L C 1.826 178.669 176.870 -0.044 0.000 1.153 44 L CA 0.839 55.643 54.840 -0.059 0.000 0.851 44 L CB -1.385 40.626 42.059 -0.079 0.000 0.959 44 L HN 0.664 nan 8.230 nan 0.000 0.451 45 G N 1.390 110.168 108.800 -0.038 0.000 2.246 45 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.273 45 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.273 45 G C -0.115 174.771 174.900 -0.024 0.000 1.055 45 G CA 0.623 45.707 45.100 -0.026 0.000 0.851 45 G HN 0.375 nan 8.290 nan 0.000 0.500 46 I N -1.709 118.842 120.570 -0.031 0.000 3.617 46 I HA 0.809 4.979 4.170 -0.000 0.000 0.283 46 I C 0.436 176.541 176.117 -0.021 0.000 1.160 46 I CA -1.955 59.328 61.300 -0.028 0.000 1.084 46 I CB 1.621 39.593 38.000 -0.046 0.000 1.365 46 I HN 0.084 nan 8.210 nan 0.000 0.494 47 R N 0.984 121.477 120.500 -0.013 0.000 2.494 47 R HA 0.347 4.687 4.340 -0.000 0.000 0.305 47 R C 0.692 176.992 176.300 0.001 0.000 0.959 47 R CA -0.556 55.547 56.100 0.005 0.000 0.864 47 R CB 1.646 31.960 30.300 0.024 0.000 1.159 47 R HN 0.506 nan 8.270 nan 0.000 0.446 48 K N 1.518 121.922 120.400 0.008 0.000 2.169 48 K HA -0.326 3.993 4.320 -0.000 0.000 0.213 48 K C 1.029 177.665 176.600 0.058 0.000 1.050 48 K CA 2.322 58.619 56.287 0.016 0.000 0.935 48 K CB 0.089 32.629 32.500 0.066 0.000 0.722 48 K HN 0.549 nan 8.250 nan 0.000 0.468 49 E N 0.344 120.618 120.200 0.123 0.000 2.152 49 E HA -0.106 4.243 4.350 -0.000 0.000 0.192 49 E C 0.967 177.717 176.600 0.250 0.000 0.983 49 E CA 1.114 57.654 56.400 0.234 0.000 0.818 49 E CB 0.115 29.906 29.700 0.153 0.000 0.758 49 E HN 0.300 nan 8.360 nan 0.000 0.467 50 D N -0.183 120.282 120.400 0.108 0.000 2.325 50 D HA 0.038 4.677 4.640 -0.000 0.000 0.225 50 D C 1.066 177.376 176.300 0.018 0.000 1.096 50 D CA 0.138 54.190 54.000 0.087 0.000 0.844 50 D CB 0.223 41.053 40.800 0.050 0.000 0.925 50 D HN 0.202 nan 8.370 nan 0.000 0.513 51 L N -0.456 120.692 121.223 -0.125 0.000 2.610 51 L HA 0.070 4.410 4.340 -0.000 0.000 0.232 51 L C 0.877 177.653 176.870 -0.156 0.000 1.149 51 L CA 0.282 54.963 54.840 -0.266 0.000 0.872 51 L CB -0.237 41.529 42.059 -0.488 0.000 0.992 51 L HN -0.066 nan 8.230 nan 0.000 0.447 52 F N 0.051 120.151 119.950 0.250 0.000 2.696 52 F HA 0.090 4.617 4.527 -0.001 0.000 0.296 52 F C 0.747 176.660 175.800 0.188 0.000 1.181 52 F CA -0.290 57.863 58.000 0.254 0.000 1.411 52 F CB -0.056 39.021 39.000 0.128 0.000 1.014 52 F HN -0.100 nan 8.300 nan 0.000 0.512 53 L N 1.834 123.236 121.223 0.297 0.000 2.385 53 L HA 0.055 4.395 4.340 -0.000 0.000 0.281 53 L C 1.413 178.464 176.870 0.302 0.000 1.106 53 L CA 0.240 55.220 54.840 0.232 0.000 0.856 53 L CB 0.842 42.994 42.059 0.154 0.000 1.186 53 L HN 0.329 nan 8.230 nan 0.000 0.453 54 K N 1.495 121.989 120.400 0.158 0.000 2.360 54 K HA -0.165 4.155 4.320 -0.000 0.000 0.201 54 K C 0.534 177.192 176.600 0.096 0.000 1.046 54 K CA 0.894 57.209 56.287 0.046 0.000 0.940 54 K CB 0.438 32.934 32.500 -0.007 0.000 0.748 54 K HN 0.584 nan 8.250 nan 0.000 0.465 55 D N -0.700 119.801 120.400 0.168 0.000 2.840 55 D HA 0.138 4.778 4.640 -0.000 0.000 0.277 55 D C 0.066 176.499 176.300 0.221 0.000 1.066 55 D CA 0.553 54.646 54.000 0.154 0.000 0.979 55 D CB 0.627 41.480 40.800 0.088 0.000 1.157 55 D HN -0.131 nan 8.370 nan 0.000 0.466 56 L N -2.139 119.188 121.223 0.174 0.000 2.630 56 L HA 0.592 4.932 4.340 -0.000 0.000 0.258 56 L C 0.440 177.323 176.870 0.022 0.000 1.072 56 L CA -0.277 54.613 54.840 0.084 0.000 0.885 56 L CB 1.814 43.905 42.059 0.054 0.000 1.502 56 L HN 0.243 nan 8.230 nan 0.000 0.406 57 G N -0.428 108.357 108.800 -0.025 0.000 4.541 57 G HA2 0.181 4.140 3.960 -0.000 0.000 0.221 57 G HA3 0.181 4.140 3.960 -0.000 0.000 0.221 57 G C -1.408 173.455 174.900 -0.061 0.000 0.774 57 G CA 0.422 45.496 45.100 -0.044 0.000 1.044 57 G HN 0.476 nan 8.290 nan 0.000 0.768 58 V N 2.441 122.318 119.914 -0.061 0.000 2.487 58 V HA 0.764 4.883 4.120 -0.000 0.000 0.298 58 V C 0.499 176.566 176.094 -0.045 0.000 1.028 58 V CA 0.109 62.370 62.300 -0.065 0.000 0.860 58 V CB 1.648 33.416 31.823 -0.092 0.000 0.991 58 V HN 0.859 nan 8.190 nan 0.000 0.427 59 S N 6.551 122.226 115.700 -0.040 0.000 2.603 59 S HA 0.474 4.944 4.470 -0.000 0.000 0.268 59 S C -1.789 172.793 174.600 -0.031 0.000 1.317 59 S CA -0.724 57.458 58.200 -0.031 0.000 1.012 59 S CB 1.300 64.484 63.200 -0.027 0.000 0.926 59 S HN 0.616 nan 8.310 nan 0.000 0.539 60 P HA -0.091 nan 4.420 nan 0.000 0.215 60 P C 1.624 178.908 177.300 -0.025 0.000 1.153 60 P CA 1.849 64.934 63.100 -0.024 0.000 0.853 60 P CB -0.393 31.296 31.700 -0.018 0.000 0.788 61 T N -1.659 112.880 114.554 -0.025 0.000 2.708 61 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 61 T C 1.658 176.339 174.700 -0.031 0.000 1.037 61 T CA 1.188 63.272 62.100 -0.025 0.000 1.146 61 T CB -1.105 67.750 68.868 -0.023 0.000 0.865 61 T HN 0.222 nan 8.240 nan 0.000 0.435 62 E N 1.145 121.324 120.200 -0.035 0.000 2.097 62 E HA -0.209 4.140 4.350 -0.000 0.000 0.196 62 E C 2.336 178.906 176.600 -0.050 0.000 1.000 62 E CA 1.370 57.743 56.400 -0.044 0.000 0.804 62 E CB -0.173 29.497 29.700 -0.050 0.000 0.740 62 E HN 0.698 nan 8.360 nan 0.000 0.454 63 E N 0.793 120.966 120.200 -0.046 0.000 2.051 63 E HA -0.263 4.086 4.350 -0.000 0.000 0.192 63 E C 2.010 178.585 176.600 -0.042 0.000 0.991 63 E CA 1.269 57.641 56.400 -0.047 0.000 0.799 63 E CB 0.113 29.789 29.700 -0.040 0.000 0.748 63 E HN -0.105 nan 8.360 nan 0.000 0.449 64 K N 0.961 121.340 120.400 -0.036 0.000 2.057 64 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 64 K C 2.093 178.671 176.600 -0.036 0.000 1.050 64 K CA 1.220 57.488 56.287 -0.032 0.000 0.935 64 K CB -0.334 32.150 32.500 -0.027 0.000 0.715 64 K HN -0.078 nan 8.250 nan 0.000 0.439 65 R N 1.097 121.575 120.500 -0.038 0.000 2.094 65 R HA -0.043 4.297 4.340 -0.000 0.000 0.239 65 R C 2.205 178.478 176.300 -0.045 0.000 1.137 65 R CA 2.010 58.087 56.100 -0.040 0.000 0.943 65 R CB -1.025 29.253 30.300 -0.038 0.000 0.850 65 R HN 0.416 nan 8.270 nan 0.000 0.433 66 I N 0.126 120.666 120.570 -0.050 0.000 2.208 66 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 66 I C 2.207 178.294 176.117 -0.051 0.000 1.097 66 I CA 1.222 62.488 61.300 -0.056 0.000 1.363 66 I CB -0.289 37.669 38.000 -0.071 0.000 1.051 66 I HN 0.111 nan 8.210 nan 0.000 0.413 67 L N 0.296 121.491 121.223 -0.046 0.000 2.027 67 L HA -0.209 4.130 4.340 -0.000 0.000 0.206 67 L C 2.500 179.346 176.870 -0.040 0.000 1.074 67 L CA 1.480 56.296 54.840 -0.040 0.000 0.745 67 L CB -0.526 41.513 42.059 -0.033 0.000 0.898 67 L HN 0.180 nan 8.230 nan 0.000 0.433 68 E N 0.046 120.221 120.200 -0.042 0.000 2.048 68 E HA -0.281 4.069 4.350 -0.000 0.000 0.202 68 E C 2.240 178.804 176.600 -0.060 0.000 1.021 68 E CA 1.729 58.099 56.400 -0.049 0.000 0.825 68 E CB -0.256 29.415 29.700 -0.048 0.000 0.756 68 E HN 0.402 nan 8.360 nan 0.000 0.454 69 L N 0.167 121.357 121.223 -0.055 0.000 2.131 69 L HA -0.167 4.172 4.340 -0.000 0.000 0.210 69 L C 2.415 179.256 176.870 -0.049 0.000 1.092 69 L CA 0.486 55.293 54.840 -0.055 0.000 0.759 69 L CB -0.328 41.707 42.059 -0.039 0.000 0.903 69 L HN 0.087 nan 8.230 nan 0.000 0.435 70 V N -0.148 119.739 119.914 -0.046 0.000 2.358 70 V HA -0.267 3.852 4.120 -0.000 0.000 0.246 70 V C 2.480 178.551 176.094 -0.037 0.000 1.047 70 V CA 1.831 64.107 62.300 -0.040 0.000 1.035 70 V CB -0.355 31.445 31.823 -0.038 0.000 0.658 70 V HN 0.473 nan 8.190 nan 0.000 0.452 71 E N 0.054 120.230 120.200 -0.039 0.000 2.051 71 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 71 E C 2.374 178.947 176.600 -0.044 0.000 0.991 71 E CA 1.160 57.540 56.400 -0.034 0.000 0.799 71 E CB -0.046 29.635 29.700 -0.031 0.000 0.748 71 E HN 0.371 nan 8.360 nan 0.000 0.449 72 K N 0.416 120.771 120.400 -0.076 0.000 2.034 72 K HA -0.253 4.067 4.320 -0.000 0.000 0.214 72 K C 2.309 178.861 176.600 -0.079 0.000 1.051 72 K CA 1.696 57.906 56.287 -0.128 0.000 0.931 72 K CB -0.275 32.100 32.500 -0.208 0.000 0.715 72 K HN -0.016 nan 8.250 nan 0.000 0.446 73 R N 0.673 121.146 120.500 -0.044 0.000 2.066 73 R HA -0.022 4.318 4.340 -0.000 0.000 0.232 73 R C 2.056 178.338 176.300 -0.031 0.000 1.131 73 R CA 1.790 57.871 56.100 -0.031 0.000 0.955 73 R CB -0.873 29.405 30.300 -0.036 0.000 0.851 73 R HN 0.212 nan 8.270 nan 0.000 0.432 74 A N 0.154 122.963 122.820 -0.020 0.000 1.971 74 A HA -0.264 4.055 4.320 -0.000 0.000 0.222 74 A C 2.174 179.773 177.584 0.025 0.000 1.182 74 A CA 2.397 54.434 52.037 -0.000 0.000 0.649 74 A CB -1.199 17.801 19.000 -0.000 0.000 0.818 74 A HN 0.629 nan 8.150 nan 0.000 0.458 75 S N -1.757 113.961 115.700 0.031 0.000 2.469 75 S HA 0.232 4.702 4.470 -0.000 0.000 0.238 75 S C 1.569 176.270 174.600 0.168 0.000 0.998 75 S CA 1.515 59.775 58.200 0.100 0.000 0.957 75 S CB -0.510 62.760 63.200 0.117 0.000 0.764 75 S HN 2.104 nan 8.310 nan 0.000 0.514 76 G N -0.852 107.979 108.800 0.052 0.000 2.184 76 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.206 76 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.206 76 G C -0.068 174.644 174.900 -0.314 0.000 0.995 76 G CA -0.040 45.092 45.100 0.052 0.000 0.651 76 G HN 0.618 nan 8.290 nan 0.000 0.511 77 Y N 2.803 122.547 120.300 -0.927 0.000 2.810 77 Y HA 0.381 4.931 4.550 -0.000 0.000 0.332 77 Y C -1.764 173.786 175.900 -0.582 0.000 1.243 77 Y CA -0.523 56.854 58.100 -1.205 0.000 1.537 77 Y CB 0.570 38.611 38.460 -0.698 0.000 1.265 77 Y HN 0.114 nan 8.280 nan 0.000 0.572 78 P HA -0.057 nan 4.420 nan 0.000 0.267 78 P C 0.463 177.486 177.300 -0.461 0.000 1.209 78 P CA 0.027 62.728 63.100 -0.666 0.000 0.763 78 P CB 0.785 31.865 31.700 -1.033 0.000 0.816 79 L N 4.624 125.626 121.223 -0.368 0.000 2.043 79 L HA -0.239 4.100 4.340 -0.000 0.000 0.212 79 L C 1.855 178.532 176.870 -0.321 0.000 1.075 79 L CA 2.131 56.767 54.840 -0.341 0.000 0.752 79 L CB -0.968 40.819 42.059 -0.454 0.000 0.891 79 L HN 0.473 nan 8.230 nan 0.000 0.432 80 H N -2.152 116.818 119.070 -0.166 0.000 2.547 80 H HA -0.038 4.518 4.556 -0.001 0.000 0.272 80 H C 1.889 177.241 175.328 0.040 0.000 0.989 80 H CA 0.939 56.944 56.048 -0.071 0.000 1.214 80 H CB -0.015 29.691 29.762 -0.094 0.000 1.389 80 H HN 0.383 nan 8.280 nan 0.000 0.577 81 Y N 0.862 121.107 120.300 -0.091 0.000 2.200 81 Y HA -0.111 4.439 4.550 0.000 0.000 0.290 81 Y C 2.633 178.551 175.900 0.031 0.000 1.137 81 Y CA 0.137 58.182 58.100 -0.092 0.000 1.163 81 Y CB -0.665 37.589 38.460 -0.343 0.000 0.988 81 Y HN 0.111 nan 8.280 nan 0.000 0.518 82 I N -0.538 120.159 120.570 0.210 0.000 2.226 82 I HA -0.304 3.865 4.170 -0.000 0.000 0.245 82 I C 2.068 178.239 176.117 0.090 0.000 1.100 82 I CA 1.215 62.609 61.300 0.157 0.000 1.374 82 I CB -0.481 37.578 38.000 0.098 0.000 1.057 82 I HN 0.118 nan 8.210 nan 0.000 0.413 83 L N 0.323 121.589 121.223 0.071 0.000 2.275 83 L HA 0.005 4.345 4.340 -0.000 0.000 0.215 83 L C 1.762 178.689 176.870 0.095 0.000 1.119 83 L CA 0.897 55.782 54.840 0.075 0.000 0.790 83 L CB -0.886 41.232 42.059 0.097 0.000 0.919 83 L HN 0.545 nan 8.230 nan 0.000 0.443 84 G N 0.273 109.146 108.800 0.122 0.000 2.148 84 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.254 84 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.254 84 G C 0.040 175.006 174.900 0.109 0.000 0.981 84 G CA 0.344 45.507 45.100 0.104 0.000 0.670 84 G HN 0.464 nan 8.290 nan 0.000 0.528 85 E N -1.468 118.816 120.200 0.140 0.000 2.388 85 E HA 0.569 4.919 4.350 -0.000 0.000 0.280 85 E C -1.281 175.383 176.600 0.106 0.000 1.019 85 E CA -0.957 55.516 56.400 0.122 0.000 0.806 85 E CB 1.595 31.358 29.700 0.106 0.000 1.246 85 E HN 0.147 nan 8.360 nan 0.000 0.443 86 K N 1.828 122.260 120.400 0.052 0.000 2.535 86 K HA 0.277 4.597 4.320 -0.000 0.000 0.251 86 K C -1.697 174.932 176.600 0.048 0.000 0.942 86 K CA -0.614 55.588 56.287 -0.142 0.000 0.798 86 K CB 1.769 34.108 32.500 -0.269 0.000 1.267 86 K HN 0.367 nan 8.250 nan 0.000 0.434 87 E N 3.727 123.937 120.200 0.015 0.000 2.259 87 E HA 0.409 4.758 4.350 -0.000 0.000 0.281 87 E C -1.547 175.181 176.600 0.213 0.000 1.037 87 E CA -0.205 56.275 56.400 0.134 0.000 0.854 87 E CB 0.404 30.148 29.700 0.073 0.000 1.051 87 E HN 0.471 nan 8.360 nan 0.000 0.409 88 F N 5.913 125.944 119.950 0.135 0.000 2.588 88 F HA 0.279 4.806 4.527 -0.001 0.000 0.318 88 F C -0.671 175.213 175.800 0.139 0.000 1.155 88 F CA -0.892 57.136 58.000 0.047 0.000 0.967 88 F CB 1.251 40.150 39.000 -0.168 0.000 1.236 88 F HN 0.465 nan 8.300 nan 0.000 0.455 89 M N 4.967 124.315 119.600 -0.421 0.000 2.302 89 M HA -0.198 4.281 4.480 -0.000 0.000 0.200 89 M C 1.077 177.411 176.300 0.057 0.000 0.366 89 M CA 1.315 56.510 55.300 -0.175 0.000 0.440 89 M CB -2.273 30.342 32.600 0.025 0.000 1.475 89 M HN 1.421 nan 8.290 nan 0.000 0.905 90 G N -0.165 108.652 108.800 0.028 0.000 2.180 90 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.263 90 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.263 90 G C 0.099 175.072 174.900 0.122 0.000 0.989 90 G CA 0.859 46.000 45.100 0.067 0.000 0.692 90 G HN 0.545 nan 8.290 nan 0.000 0.526 91 L N -0.185 121.139 121.223 0.168 0.000 2.333 91 L HA 0.692 5.032 4.340 -0.000 0.000 0.269 91 L C 0.541 177.487 176.870 0.126 0.000 1.010 91 L CA -0.879 53.984 54.840 0.037 0.000 0.818 91 L CB 2.197 44.051 42.059 -0.341 0.000 1.306 91 L HN 0.097 nan 8.230 nan 0.000 0.430 92 S N 1.459 117.216 115.700 0.095 0.000 2.399 92 S HA 0.480 4.950 4.470 -0.000 0.000 0.301 92 S C -0.699 173.933 174.600 0.054 0.000 1.093 92 S CA -0.491 57.786 58.200 0.128 0.000 1.077 92 S CB -0.363 62.890 63.200 0.088 0.000 0.980 92 S HN 0.290 nan 8.310 nan 0.000 0.494 93 F N 5.192 125.206 119.950 0.107 0.000 2.411 93 F HA 0.376 4.903 4.527 -0.000 0.000 0.355 93 F C 0.551 176.372 175.800 0.035 0.000 1.117 93 F CA -0.877 57.164 58.000 0.068 0.000 1.139 93 F CB 0.764 39.755 39.000 -0.014 0.000 1.120 93 F HN 0.352 nan 8.300 nan 0.000 0.493 94 L N 4.968 126.270 121.223 0.132 0.000 2.525 94 L HA 0.291 4.631 4.340 -0.000 0.000 0.278 94 L C 0.066 177.012 176.870 0.127 0.000 1.218 94 L CA -0.188 54.711 54.840 0.098 0.000 0.878 94 L CB -0.119 41.966 42.059 0.043 0.000 1.127 94 L HN 0.460 nan 8.230 nan 0.000 0.492 95 V N -0.248 119.736 119.914 0.117 0.000 3.160 95 V HA 0.770 4.890 4.120 -0.000 0.000 0.310 95 V C -0.742 175.408 176.094 0.094 0.000 1.181 95 V CA -0.785 61.591 62.300 0.127 0.000 1.047 95 V CB 2.239 34.169 31.823 0.179 0.000 1.068 95 V HN 0.825 nan 8.190 nan 0.000 0.441 96 E N -0.656 119.549 120.200 0.008 0.000 2.407 96 E HA 0.298 4.647 4.350 -0.000 0.000 0.279 96 E C -1.417 174.758 176.600 -0.707 0.000 1.012 96 E CA -0.868 55.406 56.400 -0.211 0.000 0.800 96 E CB 2.531 32.155 29.700 -0.125 0.000 1.276 96 E HN 0.925 nan 8.360 nan 0.000 0.452 97 E N -0.088 119.508 120.200 -1.007 0.000 2.652 97 E HA 0.021 4.371 4.350 -0.000 0.000 0.255 97 E C 0.625 176.961 176.600 -0.440 0.000 0.952 97 E CA 1.703 57.491 56.400 -1.021 0.000 0.947 97 E CB 0.096 29.559 29.700 -0.395 0.000 0.912 97 E HN 0.766 nan 8.360 nan 0.000 0.489 98 G N 2.297 110.940 108.800 -0.261 0.000 2.179 98 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.220 98 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.220 98 G C -0.192 174.714 174.900 0.010 0.000 0.990 98 G CA 0.008 45.069 45.100 -0.065 0.000 0.646 98 G HN 0.510 nan 8.290 nan 0.000 0.517 99 V N 1.028 120.972 119.914 0.050 0.000 2.656 99 V HA 0.654 4.773 4.120 -0.000 0.000 0.307 99 V C 0.196 176.428 176.094 0.229 0.000 1.051 99 V CA -1.133 61.240 62.300 0.122 0.000 0.893 99 V CB 1.803 33.680 31.823 0.090 0.000 0.999 99 V HN 0.430 nan 8.190 nan 0.000 0.426 100 F N 4.317 124.273 119.950 0.011 0.000 2.607 100 F HA 0.273 4.800 4.527 -0.001 0.000 0.374 100 F C 0.290 176.054 175.800 -0.061 0.000 1.104 100 F CA 0.356 58.329 58.000 -0.045 0.000 1.296 100 F CB 0.734 39.658 39.000 -0.126 0.000 1.085 100 F HN 0.286 nan 8.300 nan 0.000 0.584 101 V N 8.175 127.725 119.914 -0.607 0.000 2.406 101 V HA 0.246 4.365 4.120 -0.000 0.000 0.272 101 V C -1.992 173.777 176.094 -0.541 0.000 1.043 101 V CA -1.827 60.211 62.300 -0.437 0.000 0.915 101 V CB 0.793 32.360 31.823 -0.426 0.000 0.988 101 V HN 0.628 nan 8.190 nan 0.000 0.466 102 P HA 0.184 nan 4.420 nan 0.000 0.267 102 P C -0.459 176.766 177.300 -0.125 0.000 1.205 102 P CA -0.082 62.840 63.100 -0.296 0.000 0.765 102 P CB 0.431 31.737 31.700 -0.657 0.000 0.828 103 R N 5.216 125.734 120.500 0.031 0.000 2.486 103 R HA 0.275 4.615 4.340 -0.000 0.000 0.286 103 R C -1.666 174.793 176.300 0.265 0.000 0.999 103 R CA -2.244 53.926 56.100 0.116 0.000 0.993 103 R CB -0.215 30.165 30.300 0.132 0.000 1.084 103 R HN 0.318 nan 8.270 nan 0.000 0.487 104 P HA -0.087 nan 4.420 nan 0.000 0.218 104 P C 0.462 177.833 177.300 0.118 0.000 1.149 104 P CA 1.057 64.218 63.100 0.102 0.000 0.817 104 P CB 0.447 32.175 31.700 0.047 0.000 0.785 105 E N -0.225 120.074 120.200 0.165 0.000 2.097 105 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 105 E C 1.957 178.751 176.600 0.323 0.000 1.000 105 E CA 1.867 58.393 56.400 0.210 0.000 0.804 105 E CB -1.444 28.373 29.700 0.195 0.000 0.740 105 E HN 0.249 nan 8.360 nan 0.000 0.454 106 T N 0.769 115.534 114.554 0.352 0.000 3.007 106 T HA -0.108 4.242 4.350 -0.000 0.000 0.270 106 T C 1.304 176.201 174.700 0.329 0.000 1.107 106 T CA 0.936 63.280 62.100 0.407 0.000 1.118 106 T CB -0.167 68.947 68.868 0.410 0.000 0.889 106 T HN 0.262 nan 8.240 nan 0.000 0.506 107 E N 1.250 121.519 120.200 0.115 0.000 2.118 107 E HA -0.164 4.185 4.350 -0.000 0.000 0.195 107 E C 2.243 178.789 176.600 -0.090 0.000 0.992 107 E CA 1.038 57.306 56.400 -0.219 0.000 0.804 107 E CB -0.095 29.373 29.700 -0.387 0.000 0.741 107 E HN 0.640 nan 8.360 nan 0.000 0.458 108 E N 0.811 121.009 120.200 -0.004 0.000 2.106 108 E HA -0.166 4.183 4.350 -0.000 0.000 0.192 108 E C 2.259 178.668 176.600 -0.318 0.000 0.984 108 E CA 0.409 56.766 56.400 -0.071 0.000 0.806 108 E CB -0.117 29.646 29.700 0.105 0.000 0.750 108 E HN 0.188 nan 8.360 nan 0.000 0.458 109 L N 0.965 121.935 121.223 -0.423 0.000 2.013 109 L HA -0.233 4.106 4.340 -0.000 0.000 0.212 109 L C 2.334 179.102 176.870 -0.170 0.000 1.073 109 L CA 1.216 55.788 54.840 -0.446 0.000 0.753 109 L CB -0.134 41.838 42.059 -0.144 0.000 0.890 109 L HN -0.016 nan 8.230 nan 0.000 0.432 110 V N -0.431 119.459 119.914 -0.040 0.000 2.407 110 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 110 V C 2.472 178.549 176.094 -0.029 0.000 1.055 110 V CA 1.919 64.227 62.300 0.013 0.000 1.049 110 V CB -0.604 31.277 31.823 0.098 0.000 0.662 110 V HN 0.524 nan 8.190 nan 0.000 0.455 111 E N 0.520 120.672 120.200 -0.080 0.000 2.072 111 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 111 E C 2.055 178.606 176.600 -0.083 0.000 0.985 111 E CA 1.256 57.606 56.400 -0.083 0.000 0.801 111 E CB -0.363 29.277 29.700 -0.101 0.000 0.750 111 E HN 0.538 nan 8.360 nan 0.000 0.452 112 L N 0.042 121.190 121.223 -0.126 0.000 2.042 112 L HA -0.210 4.129 4.340 -0.000 0.000 0.210 112 L C 2.524 179.356 176.870 -0.063 0.000 1.076 112 L CA 1.300 56.073 54.840 -0.112 0.000 0.749 112 L CB -0.633 41.313 42.059 -0.188 0.000 0.893 112 L HN 0.237 nan 8.230 nan 0.000 0.432 113 A N 0.061 122.847 122.820 -0.056 0.000 1.902 113 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 113 A C 2.235 179.826 177.584 0.011 0.000 1.181 113 A CA 1.513 53.545 52.037 -0.008 0.000 0.623 113 A CB -0.717 18.286 19.000 0.004 0.000 0.818 113 A HN 0.374 nan 8.150 nan 0.000 0.443 114 L N -0.593 120.635 121.223 0.008 0.000 2.093 114 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 114 L C 2.663 179.532 176.870 -0.001 0.000 1.085 114 L CA 1.765 56.617 54.840 0.019 0.000 0.755 114 L CB -0.468 41.605 42.059 0.024 0.000 0.904 114 L HN 0.716 nan 8.230 nan 0.000 0.435 115 E N 0.842 121.029 120.200 -0.021 0.000 2.107 115 E HA -0.189 4.160 4.350 -0.000 0.000 0.191 115 E C 2.265 178.843 176.600 -0.037 0.000 0.982 115 E CA 0.872 57.249 56.400 -0.038 0.000 0.809 115 E CB -0.118 29.553 29.700 -0.048 0.000 0.756 115 E HN 0.471 nan 8.360 nan 0.000 0.459 116 L N 0.610 121.835 121.223 0.003 0.000 2.201 116 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 116 L C 2.451 179.378 176.870 0.094 0.000 1.105 116 L CA 0.642 55.517 54.840 0.059 0.000 0.775 116 L CB -0.207 41.934 42.059 0.138 0.000 0.913 116 L HN 0.226 nan 8.230 nan 0.000 0.440 117 I N -0.765 119.841 120.570 0.060 0.000 2.252 117 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 117 I C 2.771 178.908 176.117 0.033 0.000 1.102 117 I CA 1.148 62.485 61.300 0.062 0.000 1.385 117 I CB -0.205 37.821 38.000 0.043 0.000 1.064 117 I HN 0.142 nan 8.210 nan 0.000 0.414 118 R N 0.610 121.108 120.500 -0.003 0.000 2.066 118 R HA -0.191 4.149 4.340 -0.000 0.000 0.232 118 R C 2.344 178.602 176.300 -0.070 0.000 1.131 118 R CA 1.399 57.482 56.100 -0.028 0.000 0.955 118 R CB -0.279 29.998 30.300 -0.039 0.000 0.851 118 R HN 0.265 nan 8.270 nan 0.000 0.432 119 K N -0.334 119.978 120.400 -0.147 0.000 2.147 119 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 119 K C 0.830 177.242 176.600 -0.313 0.000 1.049 119 K CA 1.452 57.559 56.287 -0.299 0.000 0.936 119 K CB 0.127 32.314 32.500 -0.522 0.000 0.722 119 K HN 0.162 nan 8.250 nan 0.000 0.446 120 Y N -0.906 119.393 120.300 -0.002 0.000 2.445 120 Y HA 0.286 4.835 4.550 -0.001 0.000 0.247 120 Y C 1.004 176.903 175.900 -0.001 0.000 1.129 120 Y CA 0.026 58.125 58.100 -0.001 0.000 1.251 120 Y CB 1.239 39.698 38.460 -0.001 0.000 1.176 120 Y HN 0.252 nan 8.280 nan 0.000 0.522 121 G N 1.429 110.296 108.800 0.112 0.000 2.198 121 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.257 121 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.257 121 G C 0.119 175.060 174.900 0.069 0.000 1.042 121 G CA 0.044 45.188 45.100 0.073 0.000 0.791 121 G HN 0.322 nan 8.290 nan 0.000 0.502 122 I N -0.262 120.357 120.570 0.082 0.000 2.683 122 I HA 0.088 4.258 4.170 -0.000 0.000 0.286 122 I C 1.415 177.545 176.117 0.021 0.000 1.175 122 I CA 0.130 61.460 61.300 0.050 0.000 1.429 122 I CB 0.811 38.847 38.000 0.061 0.000 1.371 122 I HN -0.069 nan 8.210 nan 0.000 0.569 123 K N 3.417 123.821 120.400 0.006 0.000 2.367 123 K HA 0.212 4.532 4.320 -0.000 0.000 0.195 123 K C -0.023 176.551 176.600 -0.043 0.000 1.060 123 K CA 0.520 56.802 56.287 -0.008 0.000 1.022 123 K CB 0.631 33.133 32.500 0.002 0.000 0.894 123 K HN 0.523 nan 8.250 nan 0.000 0.540 124 T N 1.202 115.727 114.554 -0.048 0.000 2.890 124 T HA 0.477 4.827 4.350 -0.000 0.000 0.295 124 T C -0.812 173.836 174.700 -0.087 0.000 0.993 124 T CA -0.523 61.520 62.100 -0.095 0.000 0.979 124 T CB 2.154 71.008 68.868 -0.024 0.000 0.967 124 T HN -0.318 nan 8.240 nan 0.000 0.441 125 V N 1.963 121.790 119.914 -0.145 0.000 2.823 125 V HA 0.934 5.053 4.120 -0.000 0.000 0.312 125 V C -0.213 175.815 176.094 -0.109 0.000 1.072 125 V CA -1.014 61.232 62.300 -0.091 0.000 0.937 125 V CB 2.004 33.790 31.823 -0.061 0.000 1.013 125 V HN 1.050 nan 8.190 nan 0.000 0.430 126 A N 1.881 124.671 122.820 -0.050 0.000 2.356 126 A HA 0.826 5.145 4.320 -0.000 0.000 0.323 126 A C -1.176 176.391 177.584 -0.028 0.000 1.119 126 A CA -0.421 51.588 52.037 -0.046 0.000 0.790 126 A CB 1.518 20.510 19.000 -0.012 0.000 1.273 126 A HN 0.797 nan 8.150 nan 0.000 0.452 127 D N 1.855 122.239 120.400 -0.026 0.000 2.440 127 D HA 0.422 5.062 4.640 -0.000 0.000 0.252 127 D C -0.878 175.425 176.300 0.004 0.000 1.180 127 D CA -0.120 53.883 54.000 0.005 0.000 0.894 127 D CB 0.404 41.243 40.800 0.065 0.000 1.111 127 D HN 0.395 nan 8.370 nan 0.000 0.544 128 I N 2.621 123.188 120.570 -0.004 0.000 2.371 128 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 128 I C 1.273 177.365 176.117 -0.042 0.000 1.028 128 I CA -0.303 61.007 61.300 0.017 0.000 1.345 128 I CB 1.363 39.410 38.000 0.079 0.000 1.407 128 I HN 0.711 nan 8.210 nan 0.000 0.501 129 G N 3.563 112.334 108.800 -0.049 0.000 2.370 129 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.268 129 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.268 129 G C 0.556 175.390 174.900 -0.110 0.000 1.122 129 G CA 0.335 45.359 45.100 -0.127 0.000 0.963 129 G HN 0.719 nan 8.290 nan 0.000 0.500 130 T N -0.825 113.714 114.554 -0.024 0.000 2.951 130 T HA 0.364 4.713 4.350 -0.000 0.000 0.268 130 T C 2.505 177.201 174.700 -0.006 0.000 1.073 130 T CA 2.605 64.720 62.100 0.025 0.000 1.134 130 T CB -0.510 68.451 68.868 0.154 0.000 0.884 130 T HN 2.406 nan 8.240 nan 0.000 0.479 131 G N 0.773 109.567 108.800 -0.011 0.000 2.565 131 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.295 131 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.295 131 G C 1.287 176.209 174.900 0.035 0.000 1.165 131 G CA 1.406 46.505 45.100 -0.002 0.000 0.977 131 G HN 1.120 nan 8.290 nan 0.000 0.546 132 S N 0.834 116.536 115.700 0.003 0.000 2.507 132 S HA 0.339 4.808 4.470 -0.000 0.000 0.235 132 S C 2.380 177.026 174.600 0.077 0.000 0.988 132 S CA 1.613 59.834 58.200 0.036 0.000 0.944 132 S CB 0.052 63.239 63.200 -0.022 0.000 0.762 132 S HN 2.851 nan 8.310 nan 0.000 0.526 133 G N 0.352 109.160 108.800 0.014 0.000 2.179 133 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.220 133 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.220 133 G C 1.022 175.837 174.900 -0.142 0.000 0.990 133 G CA 0.334 45.454 45.100 0.034 0.000 0.646 133 G HN 1.097 nan 8.290 nan 0.000 0.517 134 A N 0.490 122.980 122.820 -0.550 0.000 1.881 134 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 134 A C 2.362 179.660 177.584 -0.476 0.000 1.215 134 A CA 2.257 53.577 52.037 -1.196 0.000 0.648 134 A CB -0.511 17.564 19.000 -1.541 0.000 0.832 134 A HN 0.910 nan 8.150 nan 0.000 0.455 135 I N -1.016 119.413 120.570 -0.236 0.000 2.133 135 I HA -0.155 4.014 4.170 -0.000 0.000 0.238 135 I C 2.778 178.942 176.117 0.077 0.000 1.074 135 I CA 1.238 62.549 61.300 0.019 0.000 1.342 135 I CB -0.842 37.170 38.000 0.020 0.000 1.053 135 I HN 0.426 nan 8.210 nan 0.000 0.404 136 G N 0.377 109.257 108.800 0.134 0.000 2.402 136 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 136 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 136 G C 1.721 176.690 174.900 0.115 0.000 1.162 136 G CA 0.658 45.926 45.100 0.280 0.000 0.777 136 G HN 0.214 nan 8.290 nan 0.000 0.539 137 V N 1.094 120.888 119.914 -0.200 0.000 2.343 137 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 137 V C 3.114 179.099 176.094 -0.182 0.000 1.051 137 V CA 2.201 64.281 62.300 -0.366 0.000 1.036 137 V CB -0.444 31.173 31.823 -0.343 0.000 0.654 137 V HN 0.350 nan 8.190 nan 0.000 0.451 138 S N -0.268 115.422 115.700 -0.016 0.000 2.368 138 S HA -0.153 4.316 4.470 -0.000 0.000 0.224 138 S C 2.025 176.547 174.600 -0.130 0.000 1.029 138 S CA 1.405 59.549 58.200 -0.093 0.000 0.988 138 S CB -0.176 63.172 63.200 0.246 0.000 0.838 138 S HN 0.370 nan 8.310 nan 0.000 0.462 139 V N 1.955 121.878 119.914 0.015 0.000 2.343 139 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 139 V C 2.620 178.707 176.094 -0.012 0.000 1.051 139 V CA 1.765 64.093 62.300 0.046 0.000 1.036 139 V CB -1.111 30.749 31.823 0.062 0.000 0.654 139 V HN 0.545 nan 8.190 nan 0.000 0.451 140 A N -0.215 122.574 122.820 -0.052 0.000 1.930 140 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 140 A C 2.206 179.702 177.584 -0.146 0.000 1.175 140 A CA 2.113 54.106 52.037 -0.073 0.000 0.627 140 A CB -0.451 18.517 19.000 -0.052 0.000 0.815 140 A HN 0.465 nan 8.150 nan 0.000 0.443 141 K N -0.935 119.277 120.400 -0.314 0.000 2.097 141 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 141 K C 0.662 177.064 176.600 -0.330 0.000 1.049 141 K CA 1.516 57.523 56.287 -0.466 0.000 0.933 141 K CB -0.368 31.588 32.500 -0.906 0.000 0.717 141 K HN 0.391 nan 8.250 nan 0.000 0.442 142 F N -0.126 119.815 119.950 -0.015 0.000 2.664 142 F HA 0.331 4.857 4.527 -0.000 0.000 0.303 142 F C 0.586 176.378 175.800 -0.013 0.000 1.092 142 F CA -0.304 57.686 58.000 -0.017 0.000 1.305 142 F CB -0.162 38.826 39.000 -0.020 0.000 1.054 142 F HN -0.020 nan 8.300 nan 0.000 0.565 143 S N -2.001 113.766 115.700 0.111 0.000 2.806 143 S HA 0.388 4.858 4.470 -0.000 0.000 0.306 143 S C 0.085 174.704 174.600 0.031 0.000 1.167 143 S CA -0.725 57.515 58.200 0.067 0.000 0.847 143 S CB 1.827 65.060 63.200 0.055 0.000 1.216 143 S HN -0.046 nan 8.310 nan 0.000 0.532 144 D N 0.824 121.237 120.400 0.022 0.000 2.339 144 D HA 0.343 4.983 4.640 -0.000 0.000 0.217 144 D C 0.825 177.125 176.300 0.000 0.000 1.050 144 D CA 0.292 54.299 54.000 0.011 0.000 0.856 144 D CB 0.315 41.124 40.800 0.015 0.000 0.922 144 D HN 0.721 nan 8.370 nan 0.000 0.518 145 A N 1.121 123.938 122.820 -0.006 0.000 2.425 145 A HA 0.383 4.703 4.320 -0.000 0.000 0.242 145 A C 0.406 177.958 177.584 -0.053 0.000 1.077 145 A CA -0.343 51.678 52.037 -0.027 0.000 0.781 145 A CB 0.074 19.060 19.000 -0.023 0.000 1.020 145 A HN 0.260 nan 8.150 nan 0.000 0.494 146 I N -0.195 120.315 120.570 -0.100 0.000 2.428 146 I HA 0.678 4.848 4.170 -0.000 0.000 0.296 146 I C -0.659 175.264 176.117 -0.325 0.000 0.985 146 I CA -0.528 60.675 61.300 -0.163 0.000 1.260 146 I CB 1.711 39.638 38.000 -0.121 0.000 1.389 146 I HN 0.222 nan 8.210 nan 0.000 0.484 147 V N 6.132 125.863 119.914 -0.304 0.000 2.540 147 V HA 0.454 4.574 4.120 -0.000 0.000 0.302 147 V C -0.781 175.038 176.094 -0.460 0.000 1.035 147 V CA -0.304 61.809 62.300 -0.311 0.000 0.873 147 V CB 1.261 33.081 31.823 -0.005 0.000 0.992 147 V HN 0.538 nan 8.190 nan 0.000 0.428 148 F N 3.203 122.971 119.950 -0.303 0.000 2.388 148 F HA 0.800 5.327 4.527 -0.000 0.000 0.358 148 F C 0.513 175.958 175.800 -0.591 0.000 1.122 148 F CA -0.788 56.800 58.000 -0.686 0.000 1.056 148 F CB 1.602 39.877 39.000 -1.210 0.000 1.155 148 F HN 0.566 nan 8.300 nan 0.000 0.461 149 A N 2.033 124.679 122.820 -0.290 0.000 2.374 149 A HA 0.874 5.194 4.320 -0.000 0.000 0.317 149 A C -0.301 177.359 177.584 0.127 0.000 1.094 149 A CA -0.566 51.390 52.037 -0.135 0.000 0.765 149 A CB 1.236 20.019 19.000 -0.362 0.000 1.268 149 A HN 0.702 nan 8.150 nan 0.000 0.438 150 T N -1.171 113.459 114.554 0.127 0.000 2.916 150 T HA 0.793 5.142 4.350 -0.000 0.000 0.292 150 T C -1.346 173.395 174.700 0.068 0.000 1.055 150 T CA -0.614 61.575 62.100 0.150 0.000 1.009 150 T CB 2.163 71.134 68.868 0.172 0.000 1.118 150 T HN 0.589 nan 8.240 nan 0.000 0.497 151 D N 0.318 120.748 120.400 0.050 0.000 2.803 151 D HA 0.186 4.826 4.640 -0.000 0.000 0.218 151 D C 1.431 177.729 176.300 -0.003 0.000 1.245 151 D CA -0.481 53.522 54.000 0.006 0.000 0.821 151 D CB 2.641 43.450 40.800 0.014 0.000 1.626 151 D HN 0.534 nan 8.370 nan 0.000 0.487 152 V N 0.989 120.885 119.914 -0.030 0.000 2.720 152 V HA -0.016 4.104 4.120 -0.000 0.000 0.256 152 V C 0.996 177.087 176.094 -0.006 0.000 1.082 152 V CA 1.291 63.578 62.300 -0.022 0.000 1.101 152 V CB -0.420 31.381 31.823 -0.036 0.000 0.693 152 V HN 0.349 nan 8.190 nan 0.000 0.479 153 S N -0.211 115.486 115.700 -0.004 0.000 2.457 153 S HA 0.375 4.844 4.470 -0.000 0.000 0.289 153 S C 1.157 175.766 174.600 0.015 0.000 1.163 153 S CA 0.144 58.347 58.200 0.005 0.000 1.078 153 S CB 1.430 64.632 63.200 0.003 0.000 0.987 153 S HN 0.483 nan 8.310 nan 0.000 0.482 154 S N 4.330 120.039 115.700 0.015 0.000 2.400 154 S HA -0.120 4.350 4.470 -0.000 0.000 0.232 154 S C 1.728 176.343 174.600 0.025 0.000 1.025 154 S CA 1.521 59.733 58.200 0.020 0.000 0.993 154 S CB -0.270 62.939 63.200 0.015 0.000 0.808 154 S HN 0.812 nan 8.310 nan 0.000 0.478 155 K N 1.547 121.958 120.400 0.020 0.000 2.103 155 K HA 0.161 4.480 4.320 -0.000 0.000 0.204 155 K C 2.113 178.733 176.600 0.033 0.000 1.052 155 K CA 0.970 57.268 56.287 0.019 0.000 0.945 155 K CB -0.439 32.065 32.500 0.006 0.000 0.722 155 K HN 0.241 nan 8.250 nan 0.000 0.443 156 A N 0.246 123.088 122.820 0.036 0.000 1.908 156 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 156 A C 2.231 179.861 177.584 0.078 0.000 1.181 156 A CA 1.884 53.953 52.037 0.052 0.000 0.627 156 A CB -0.854 18.168 19.000 0.036 0.000 0.818 156 A HN 0.127 nan 8.150 nan 0.000 0.445 157 V N 0.205 120.162 119.914 0.071 0.000 2.287 157 V HA -0.302 3.817 4.120 -0.000 0.000 0.248 157 V C 2.583 178.740 176.094 0.104 0.000 1.053 157 V CA 2.442 64.799 62.300 0.095 0.000 1.027 157 V CB -0.773 31.093 31.823 0.071 0.000 0.646 157 V HN 0.826 nan 8.190 nan 0.000 0.447 158 E N -0.071 120.174 120.200 0.074 0.000 2.051 158 E HA -0.210 4.139 4.350 -0.000 0.000 0.192 158 E C 2.285 178.927 176.600 0.070 0.000 0.991 158 E CA 1.535 57.973 56.400 0.064 0.000 0.799 158 E CB -0.071 29.653 29.700 0.040 0.000 0.748 158 E HN 0.453 nan 8.360 nan 0.000 0.449 159 I N 1.305 121.916 120.570 0.068 0.000 2.252 159 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 159 I C 2.610 178.786 176.117 0.099 0.000 1.102 159 I CA 1.185 62.527 61.300 0.070 0.000 1.385 159 I CB -1.297 36.742 38.000 0.065 0.000 1.064 159 I HN 0.211 nan 8.210 nan 0.000 0.414 160 A N 0.762 123.667 122.820 0.142 0.000 1.902 160 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 160 A C 2.462 180.184 177.584 0.229 0.000 1.181 160 A CA 1.410 53.573 52.037 0.210 0.000 0.623 160 A CB -0.630 18.583 19.000 0.354 0.000 0.818 160 A HN 0.292 nan 8.150 nan 0.000 0.443 161 R N -0.344 120.300 120.500 0.240 0.000 2.096 161 R HA -0.165 4.175 4.340 -0.000 0.000 0.240 161 R C 2.280 178.624 176.300 0.073 0.000 1.139 161 R CA 1.975 58.184 56.100 0.181 0.000 0.952 161 R CB -0.261 30.121 30.300 0.138 0.000 0.854 161 R HN 0.502 nan 8.270 nan 0.000 0.436 162 K N -0.115 120.311 120.400 0.042 0.000 2.057 162 K HA -0.054 4.265 4.320 -0.000 0.000 0.206 162 K C 1.804 178.367 176.600 -0.062 0.000 1.050 162 K CA 0.961 57.242 56.287 -0.010 0.000 0.935 162 K CB -0.132 32.363 32.500 -0.008 0.000 0.715 162 K HN 0.191 nan 8.250 nan 0.000 0.439 163 N N 1.182 119.855 118.700 -0.046 0.000 2.149 163 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 163 N C 1.717 177.122 175.510 -0.175 0.000 1.019 163 N CA 1.239 54.219 53.050 -0.116 0.000 0.857 163 N CB -0.200 38.275 38.487 -0.021 0.000 0.997 163 N HN 0.179 nan 8.380 nan 0.000 0.426 164 A N 1.076 123.778 122.820 -0.197 0.000 1.877 164 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 164 A C 2.233 179.729 177.584 -0.147 0.000 1.186 164 A CA 1.637 53.531 52.037 -0.239 0.000 0.620 164 A CB -0.554 18.349 19.000 -0.161 0.000 0.822 164 A HN 0.235 nan 8.150 nan 0.000 0.443 165 E N 0.223 120.360 120.200 -0.106 0.000 2.058 165 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 165 E C 2.151 178.647 176.600 -0.173 0.000 0.997 165 E CA 1.742 58.080 56.400 -0.104 0.000 0.801 165 E CB -0.349 29.311 29.700 -0.066 0.000 0.746 165 E HN 0.551 nan 8.360 nan 0.000 0.450 166 R N -0.791 119.557 120.500 -0.253 0.000 2.139 166 R HA -0.175 4.164 4.340 -0.000 0.000 0.243 166 R C 1.073 176.988 176.300 -0.641 0.000 1.145 166 R CA 1.767 57.604 56.100 -0.439 0.000 0.976 166 R CB -0.243 29.732 30.300 -0.542 0.000 0.866 166 R HN 0.366 nan 8.270 nan 0.000 0.449 167 H N -1.540 117.388 119.070 -0.236 0.000 2.505 167 H HA 0.187 4.743 4.556 -0.000 0.000 0.286 167 H C 0.593 175.808 175.328 -0.189 0.000 1.072 167 H CA 0.538 56.441 56.048 -0.241 0.000 1.141 167 H CB 1.026 30.580 29.762 -0.347 0.000 1.550 167 H HN 0.517 nan 8.280 nan 0.000 0.547 168 G N 1.762 110.496 108.800 -0.109 0.000 2.273 168 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.280 168 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.280 168 G C 0.786 175.638 174.900 -0.080 0.000 1.047 168 G CA 0.736 45.785 45.100 -0.084 0.000 0.869 168 G HN 0.457 nan 8.290 nan 0.000 0.502 169 V N -3.755 116.099 119.914 -0.100 0.000 3.070 169 V HA 0.487 4.607 4.120 -0.000 0.000 0.345 169 V C 1.741 177.766 176.094 -0.115 0.000 1.403 169 V CA 1.097 63.333 62.300 -0.106 0.000 1.155 169 V CB 0.319 32.066 31.823 -0.128 0.000 1.140 169 V HN 0.187 nan 8.190 nan 0.000 0.505 170 S N 2.783 118.425 115.700 -0.097 0.000 2.440 170 S HA -0.194 4.276 4.470 -0.000 0.000 0.240 170 S C 1.619 176.101 174.600 -0.196 0.000 1.014 170 S CA 2.208 60.345 58.200 -0.104 0.000 0.980 170 S CB -0.302 62.875 63.200 -0.039 0.000 0.775 170 S HN 0.993 nan 8.310 nan 0.000 0.499 171 D N 0.298 120.617 120.400 -0.135 0.000 2.355 171 D HA -0.043 4.597 4.640 -0.000 0.000 0.218 171 D C 1.110 177.299 176.300 -0.185 0.000 1.004 171 D CA 0.374 54.322 54.000 -0.087 0.000 0.880 171 D CB -0.117 40.696 40.800 0.023 0.000 0.911 171 D HN 0.283 nan 8.370 nan 0.000 0.528 172 R N -1.095 119.201 120.500 -0.341 0.000 2.569 172 R HA 0.234 4.574 4.340 -0.000 0.000 0.422 172 R C -1.020 175.075 176.300 -0.341 0.000 0.980 172 R CA -0.391 55.562 56.100 -0.245 0.000 1.164 172 R CB 0.717 30.973 30.300 -0.073 0.000 1.520 172 R HN 0.085 nan 8.270 nan 0.000 0.567 173 F N 0.897 120.333 119.950 -0.857 0.000 2.653 173 F HA 0.448 4.974 4.527 -0.001 0.000 0.327 173 F C -1.835 173.612 175.800 -0.588 0.000 1.195 173 F CA -0.958 56.743 58.000 -0.498 0.000 0.993 173 F CB 1.049 39.899 39.000 -0.249 0.000 1.259 173 F HN -0.196 nan 8.300 nan 0.000 0.478 174 F N 6.440 126.193 119.950 -0.328 0.000 2.536 174 F HA 0.624 5.151 4.527 -0.000 0.000 0.322 174 F C -0.740 174.990 175.800 -0.117 0.000 1.144 174 F CA -1.326 56.638 58.000 -0.060 0.000 0.924 174 F CB 1.844 40.988 39.000 0.240 0.000 1.181 174 F HN 0.313 nan 8.300 nan 0.000 0.438 175 V N 4.969 124.946 119.914 0.105 0.000 2.513 175 V HA 0.726 4.845 4.120 -0.000 0.000 0.299 175 V C -0.807 175.395 176.094 0.179 0.000 1.035 175 V CA -0.489 61.871 62.300 0.100 0.000 0.889 175 V CB 1.854 33.696 31.823 0.033 0.000 0.988 175 V HN 0.846 nan 8.190 nan 0.000 0.440 176 R N 4.118 124.719 120.500 0.168 0.000 2.673 176 R HA 0.442 4.782 4.340 -0.000 0.000 0.281 176 R C -1.130 175.181 176.300 0.019 0.000 0.991 176 R CA -0.903 55.197 56.100 0.001 0.000 0.896 176 R CB 2.301 32.423 30.300 -0.297 0.000 1.201 176 R HN 0.758 nan 8.270 nan 0.000 0.457 177 K N 1.272 121.669 120.400 -0.005 0.000 2.368 177 K HA 0.431 4.751 4.320 -0.000 0.000 0.282 177 K C -0.223 176.372 176.600 -0.008 0.000 1.035 177 K CA 0.369 56.658 56.287 0.005 0.000 0.973 177 K CB 0.726 33.227 32.500 0.002 0.000 0.957 177 K HN 0.802 nan 8.250 nan 0.000 0.474 178 G N 2.470 111.276 108.800 0.010 0.000 2.337 178 G HA2 0.012 3.972 3.960 -0.000 0.000 0.298 178 G HA3 0.012 3.972 3.960 -0.000 0.000 0.298 178 G C -1.747 173.167 174.900 0.024 0.000 1.335 178 G CA -0.862 44.248 45.100 0.017 0.000 0.875 178 G HN 0.709 nan 8.290 nan 0.000 0.579 179 E N -0.318 119.908 120.200 0.043 0.000 2.231 179 E HA 0.708 5.057 4.350 -0.000 0.000 0.277 179 E C 0.458 177.149 176.600 0.152 0.000 0.999 179 E CA -0.540 55.862 56.400 0.004 0.000 0.827 179 E CB 1.120 30.848 29.700 0.047 0.000 1.101 179 E HN 0.815 nan 8.360 nan 0.000 0.393 180 F N 0.723 120.756 119.950 0.139 0.000 2.512 180 F HA -0.389 4.138 4.527 -0.001 0.000 0.290 180 F C 1.025 176.901 175.800 0.127 0.000 1.459 180 F CA 1.555 59.641 58.000 0.143 0.000 1.366 180 F CB -0.977 38.174 39.000 0.252 0.000 3.242 180 F HN 0.548 nan 8.300 nan 0.000 0.190 181 L N 0.275 121.703 121.223 0.343 0.000 2.910 181 L HA 0.190 4.530 4.340 -0.000 0.000 0.252 181 L C 1.434 178.479 176.870 0.290 0.000 1.195 181 L CA -0.161 54.833 54.840 0.255 0.000 1.003 181 L CB 0.041 42.163 42.059 0.105 0.000 1.328 181 L HN 0.352 nan 8.230 nan 0.000 0.540 182 E N 1.056 121.427 120.200 0.285 0.000 2.130 182 E HA -0.174 4.175 4.350 -0.000 0.000 0.196 182 E C -0.587 176.053 176.600 0.068 0.000 0.998 182 E CA 1.363 57.864 56.400 0.169 0.000 0.806 182 E CB -1.106 28.683 29.700 0.149 0.000 0.738 182 E HN 0.421 nan 8.360 nan 0.000 0.459 183 P HA -0.015 nan 4.420 nan 0.000 0.242 183 P C 0.211 177.294 177.300 -0.362 0.000 1.197 183 P CA 0.723 63.715 63.100 -0.180 0.000 0.765 183 P CB -0.159 31.380 31.700 -0.268 0.000 0.936 184 F N -0.943 118.991 119.950 -0.027 0.000 2.835 184 F HA 0.326 4.853 4.527 -0.000 0.000 0.342 184 F C 1.655 177.435 175.800 -0.033 0.000 1.202 184 F CA -0.420 57.517 58.000 -0.105 0.000 1.240 184 F CB 0.322 39.222 39.000 -0.166 0.000 1.005 184 F HN -0.302 nan 8.300 nan 0.000 0.507 185 K N 0.874 121.338 120.400 0.107 0.000 2.074 185 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 185 K C 2.161 178.829 176.600 0.113 0.000 1.048 185 K CA 1.833 58.187 56.287 0.112 0.000 0.926 185 K CB -0.059 32.465 32.500 0.039 0.000 0.713 185 K HN 0.336 nan 8.250 nan 0.000 0.444 186 E N 0.924 121.151 120.200 0.045 0.000 2.409 186 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 186 E C 0.932 177.549 176.600 0.027 0.000 1.024 186 E CA 1.144 57.560 56.400 0.026 0.000 0.861 186 E CB 0.135 29.823 29.700 -0.021 0.000 0.788 186 E HN 0.132 nan 8.360 nan 0.000 0.521 187 K N -0.155 120.260 120.400 0.025 0.000 2.354 187 K HA 0.096 4.415 4.320 -0.000 0.000 0.194 187 K C 1.565 178.209 176.600 0.074 0.000 1.038 187 K CA -0.140 56.129 56.287 -0.030 0.000 1.052 187 K CB -0.398 31.899 32.500 -0.339 0.000 0.861 187 K HN 0.087 nan 8.250 nan 0.000 0.535 188 F N 2.888 122.852 119.950 0.024 0.000 2.063 188 F HA -0.325 4.202 4.527 -0.001 0.000 0.298 188 F C 2.122 177.954 175.800 0.053 0.000 1.109 188 F CA 1.945 59.978 58.000 0.054 0.000 1.212 188 F CB -0.337 38.715 39.000 0.087 0.000 0.973 188 F HN 0.057 nan 8.300 nan 0.000 0.480 189 A N -0.419 122.426 122.820 0.042 0.000 1.940 189 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 189 A C 2.292 179.817 177.584 -0.098 0.000 1.176 189 A CA 2.194 54.198 52.037 -0.054 0.000 0.631 189 A CB -1.425 17.603 19.000 0.046 0.000 0.814 189 A HN 0.543 nan 8.150 nan 0.000 0.446 190 S N -0.889 114.791 115.700 -0.035 0.000 2.561 190 S HA 0.174 4.644 4.470 -0.000 0.000 0.225 190 S C 0.583 175.172 174.600 -0.017 0.000 0.977 190 S CA -0.133 58.064 58.200 -0.005 0.000 0.926 190 S CB -0.590 62.646 63.200 0.060 0.000 0.769 190 S HN 0.391 nan 8.310 nan 0.000 0.533 191 I N 2.063 122.583 120.570 -0.084 0.000 2.416 191 I HA 0.179 4.349 4.170 -0.000 0.000 0.288 191 I C 1.045 177.089 176.117 -0.121 0.000 1.051 191 I CA -0.092 61.169 61.300 -0.066 0.000 1.375 191 I CB 1.147 39.096 38.000 -0.085 0.000 1.407 191 I HN 0.276 nan 8.210 nan 0.000 0.516 192 E N 5.441 125.599 120.200 -0.071 0.000 2.431 192 E HA 0.203 4.553 4.350 -0.000 0.000 0.200 192 E C 0.108 176.673 176.600 -0.058 0.000 0.995 192 E CA 0.302 56.659 56.400 -0.072 0.000 0.915 192 E CB 0.905 30.576 29.700 -0.048 0.000 0.930 192 E HN 0.536 nan 8.360 nan 0.000 0.496 193 M N 1.294 120.870 119.600 -0.039 0.000 2.322 193 M HA 0.371 4.851 4.480 -0.000 0.000 0.285 193 M C -2.113 174.183 176.300 -0.006 0.000 1.119 193 M CA -0.364 54.928 55.300 -0.012 0.000 0.953 193 M CB 1.877 34.479 32.600 0.003 0.000 1.701 193 M HN -0.139 nan 8.290 nan 0.000 0.479 194 I N 5.734 126.311 120.570 0.012 0.000 2.389 194 I HA 0.457 4.626 4.170 -0.000 0.000 0.288 194 I C -1.106 175.005 176.117 -0.011 0.000 0.999 194 I CA -0.626 60.671 61.300 -0.005 0.000 1.129 194 I CB 1.772 39.778 38.000 0.011 0.000 1.288 194 I HN 0.616 nan 8.210 nan 0.000 0.444 195 L N 5.027 126.241 121.223 -0.015 0.000 2.334 195 L HA 0.702 5.041 4.340 -0.000 0.000 0.273 195 L C -0.103 176.755 176.870 -0.021 0.000 1.013 195 L CA -0.479 54.362 54.840 0.001 0.000 0.816 195 L CB 1.987 44.055 42.059 0.016 0.000 1.278 195 L HN 0.553 nan 8.230 nan 0.000 0.431 196 S N 1.289 116.987 115.700 -0.004 0.000 2.537 196 S HA 0.415 4.885 4.470 -0.000 0.000 0.270 196 S C -1.443 173.136 174.600 -0.036 0.000 1.142 196 S CA -0.695 57.471 58.200 -0.057 0.000 0.870 196 S CB 1.709 64.840 63.200 -0.114 0.000 1.112 196 S HN 0.651 nan 8.310 nan 0.000 0.466 197 N N 3.500 122.127 118.700 -0.122 0.000 2.800 197 N HA 0.497 5.236 4.740 -0.000 0.000 0.240 197 N C -2.636 172.655 175.510 -0.366 0.000 1.096 197 N CA -1.674 51.309 53.050 -0.112 0.000 0.877 197 N CB 1.260 39.709 38.487 -0.064 0.000 1.138 197 N HN 0.395 nan 8.380 nan 0.000 0.509 198 P HA 0.455 nan 4.420 nan 0.000 0.280 198 P C -2.908 173.988 177.300 -0.672 0.000 1.272 198 P CA -1.643 60.932 63.100 -0.875 0.000 0.819 198 P CB 0.252 30.885 31.700 -1.778 0.000 1.122 199 P HA 0.047 nan 4.420 nan 0.000 0.266 199 P C -0.686 176.490 177.300 -0.207 0.000 1.215 199 P CA 0.426 63.243 63.100 -0.471 0.000 0.763 199 P CB -0.520 30.996 31.700 -0.307 0.000 0.806 200 Y N 1.000 121.251 120.300 -0.082 0.000 2.738 200 Y HA 0.448 4.997 4.550 -0.001 0.000 0.249 200 Y C -0.375 175.603 175.900 0.130 0.000 1.153 200 Y CA -1.335 56.824 58.100 0.098 0.000 1.165 200 Y CB -0.589 38.002 38.460 0.217 0.000 1.235 200 Y HN -0.105 nan 8.280 nan 0.000 0.559 201 V N 1.709 121.761 119.914 0.230 0.000 2.567 201 V HA 0.253 4.373 4.120 -0.000 0.000 0.289 201 V C 0.184 176.504 176.094 0.377 0.000 1.049 201 V CA -1.222 61.250 62.300 0.286 0.000 0.969 201 V CB 1.470 33.385 31.823 0.153 0.000 0.995 201 V HN 0.215 nan 8.190 nan 0.000 0.471 202 K N 2.153 122.739 120.400 0.311 0.000 2.382 202 K HA 0.150 4.469 4.320 -0.000 0.000 0.275 202 K C 1.314 178.054 176.600 0.235 0.000 1.009 202 K CA 0.036 56.464 56.287 0.236 0.000 0.970 202 K CB 0.408 33.002 32.500 0.156 0.000 0.934 202 K HN 0.654 nan 8.250 nan 0.000 0.479 203 S N 0.887 116.625 115.700 0.064 0.000 2.407 203 S HA -0.193 4.277 4.470 -0.000 0.000 0.235 203 S C 1.800 176.290 174.600 -0.183 0.000 1.036 203 S CA 1.966 60.021 58.200 -0.241 0.000 1.013 203 S CB -0.207 62.905 63.200 -0.147 0.000 0.820 203 S HN 0.806 nan 8.310 nan 0.000 0.476 204 S N 0.813 116.494 115.700 -0.032 0.000 2.527 204 S HA 0.277 4.747 4.470 -0.000 0.000 0.222 204 S C 1.684 176.312 174.600 0.047 0.000 0.985 204 S CA 0.543 58.739 58.200 -0.007 0.000 0.921 204 S CB -0.113 63.093 63.200 0.011 0.000 0.772 204 S HN 0.449 nan 8.310 nan 0.000 0.529 205 A N 0.812 123.701 122.820 0.115 0.000 2.168 205 A HA 0.054 4.374 4.320 -0.000 0.000 0.215 205 A C 1.060 178.778 177.584 0.222 0.000 1.152 205 A CA 0.422 52.559 52.037 0.166 0.000 0.716 205 A CB -0.743 18.383 19.000 0.209 0.000 0.794 205 A HN 0.800 nan 8.150 nan 0.000 0.465 206 H N 0.538 119.652 119.070 0.074 0.000 2.741 206 H HA 0.431 4.986 4.556 -0.001 0.000 0.282 206 H C -0.904 174.419 175.328 -0.008 0.000 1.122 206 H CA -0.735 55.348 56.048 0.059 0.000 1.293 206 H CB 0.191 29.979 29.762 0.044 0.000 1.415 206 H HN 0.188 nan 8.280 nan 0.000 0.472 207 L N 8.114 129.208 121.223 -0.216 0.000 2.477 207 L HA 0.059 4.399 4.340 -0.000 0.000 0.272 207 L C -1.180 175.335 176.870 -0.590 0.000 1.157 207 L CA -1.522 53.146 54.840 -0.286 0.000 0.889 207 L CB 0.797 42.778 42.059 -0.129 0.000 1.158 207 L HN 0.596 nan 8.230 nan 0.000 0.473 208 P HA -0.149 nan 4.420 nan 0.000 0.228 208 P C 1.081 178.257 177.300 -0.208 0.000 1.151 208 P CA 0.943 63.826 63.100 -0.362 0.000 0.770 208 P CB 0.028 31.627 31.700 -0.169 0.000 0.786 209 K N -0.695 119.607 120.400 -0.164 0.000 2.148 209 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 209 K C 0.368 176.935 176.600 -0.054 0.000 1.050 209 K CA 0.771 57.009 56.287 -0.082 0.000 0.942 209 K CB -0.461 32.006 32.500 -0.056 0.000 0.724 209 K HN 0.031 nan 8.250 nan 0.000 0.446 210 D N 2.090 122.446 120.400 -0.073 0.000 2.304 210 D HA 0.059 4.699 4.640 -0.000 0.000 0.250 210 D C -0.466 175.898 176.300 0.106 0.000 1.107 210 D CA -0.268 53.747 54.000 0.026 0.000 0.885 210 D CB 1.997 42.838 40.800 0.068 0.000 1.192 210 D HN -0.067 nan 8.370 nan 0.000 0.436 211 V N 3.562 123.484 119.914 0.013 0.000 2.843 211 V HA 0.090 4.210 4.120 -0.000 0.000 0.305 211 V C -0.176 175.783 176.094 -0.224 0.000 1.065 211 V CA 0.027 62.222 62.300 -0.175 0.000 1.116 211 V CB 0.741 32.317 31.823 -0.411 0.000 0.968 211 V HN 0.366 nan 8.190 nan 0.000 0.487 212 L N 6.298 127.317 121.223 -0.340 0.000 2.349 212 L HA 0.430 4.769 4.340 -0.000 0.000 0.278 212 L C -0.424 176.226 176.870 -0.366 0.000 0.996 212 L CA -0.295 54.378 54.840 -0.279 0.000 0.825 212 L CB 1.707 43.637 42.059 -0.215 0.000 1.243 212 L HN 0.749 nan 8.230 nan 0.000 0.412 213 F N 0.603 120.575 119.950 0.037 0.000 2.717 213 F HA 0.222 4.749 4.527 -0.001 0.000 0.295 213 F C 1.155 177.019 175.800 0.107 0.000 1.117 213 F CA -0.249 57.801 58.000 0.083 0.000 1.361 213 F CB 0.505 39.523 39.000 0.030 0.000 1.112 213 F HN 0.427 nan 8.300 nan 0.000 0.594 214 E N 1.363 121.664 120.200 0.167 0.000 2.283 214 E HA 0.229 4.579 4.350 -0.000 0.000 0.271 214 E C -2.312 174.335 176.600 0.079 0.000 1.031 214 E CA -2.173 54.310 56.400 0.140 0.000 0.868 214 E CB 0.484 30.207 29.700 0.038 0.000 1.094 214 E HN -0.184 nan 8.360 nan 0.000 0.401 215 P HA -0.010 nan 4.420 nan 0.000 0.267 215 P C -2.080 175.214 177.300 -0.010 0.000 1.205 215 P CA -0.969 62.159 63.100 0.047 0.000 0.765 215 P CB 0.223 31.951 31.700 0.046 0.000 0.828 216 P HA -0.131 nan 4.420 nan 0.000 0.221 216 P C 1.099 178.406 177.300 0.013 0.000 1.150 216 P CA 1.306 64.431 63.100 0.042 0.000 0.800 216 P CB 0.225 32.081 31.700 0.260 0.000 0.787 217 E N -0.295 119.914 120.200 0.015 0.000 2.409 217 E HA -0.054 4.296 4.350 -0.000 0.000 0.198 217 E C 1.797 178.323 176.600 -0.123 0.000 1.024 217 E CA 0.611 57.001 56.400 -0.017 0.000 0.861 217 E CB -0.172 29.524 29.700 -0.007 0.000 0.788 217 E HN 0.214 nan 8.360 nan 0.000 0.521 218 A N -0.262 122.456 122.820 -0.171 0.000 2.147 218 A HA 0.090 4.409 4.320 -0.000 0.000 0.211 218 A C 1.744 179.062 177.584 -0.443 0.000 1.160 218 A CA 0.277 52.143 52.037 -0.287 0.000 0.781 218 A CB 0.222 19.132 19.000 -0.151 0.000 0.842 218 A HN 0.122 nan 8.150 nan 0.000 0.475 219 L N -2.443 118.502 121.223 -0.462 0.000 2.547 219 L HA 0.355 4.694 4.340 -0.000 0.000 0.218 219 L C -0.359 176.161 176.870 -0.583 0.000 1.048 219 L CA -0.030 54.417 54.840 -0.654 0.000 0.859 219 L CB 0.123 41.599 42.059 -0.972 0.000 1.128 219 L HN 0.197 nan 8.230 nan 0.000 0.483 220 F N 0.232 120.143 119.950 -0.064 0.000 2.420 220 F HA 0.539 5.066 4.527 -0.001 0.000 0.342 220 F C 0.962 176.776 175.800 0.024 0.000 1.113 220 F CA -1.343 56.656 58.000 -0.002 0.000 1.059 220 F CB 1.166 40.177 39.000 0.018 0.000 1.128 220 F HN -0.197 nan 8.300 nan 0.000 0.475 221 G N 1.956 110.919 108.800 0.272 0.000 4.420 221 G HA2 0.480 4.440 3.960 -0.000 0.000 0.299 221 G HA3 0.480 4.440 3.960 -0.000 0.000 0.299 221 G C 0.574 175.614 174.900 0.233 0.000 1.343 221 G CA -0.006 45.237 45.100 0.239 0.000 1.272 221 G HN 1.117 nan 8.290 nan 0.000 0.610 222 G N 0.906 109.828 108.800 0.204 0.000 2.641 222 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.254 222 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.254 222 G C 0.848 175.823 174.900 0.126 0.000 1.315 222 G CA 0.271 45.457 45.100 0.144 0.000 0.907 222 G HN 0.424 nan 8.290 nan 0.000 0.572 223 E N -0.669 119.586 120.200 0.092 0.000 2.047 223 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 223 E C 1.956 178.613 176.600 0.094 0.000 0.987 223 E CA 1.038 57.480 56.400 0.071 0.000 0.799 223 E CB -0.103 29.628 29.700 0.052 0.000 0.752 223 E HN 0.477 nan 8.360 nan 0.000 0.449 224 D N -0.473 119.993 120.400 0.111 0.000 2.149 224 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 224 D C 1.433 177.833 176.300 0.167 0.000 0.990 224 D CA 1.569 55.646 54.000 0.128 0.000 0.839 224 D CB -0.159 40.727 40.800 0.144 0.000 0.948 224 D HN 0.363 nan 8.370 nan 0.000 0.460 225 G N -0.439 108.485 108.800 0.207 0.000 2.162 225 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.260 225 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.260 225 G C 0.843 175.955 174.900 0.353 0.000 0.976 225 G CA 0.578 45.841 45.100 0.273 0.000 0.655 225 G HN 0.427 nan 8.290 nan 0.000 0.533 226 L N -0.194 121.233 121.223 0.339 0.000 2.858 226 L HA 0.286 4.626 4.340 -0.000 0.000 0.251 226 L C 1.694 178.825 176.870 0.435 0.000 1.149 226 L CA -0.032 55.093 54.840 0.474 0.000 0.955 226 L CB 0.345 42.617 42.059 0.354 0.000 1.289 226 L HN -0.060 nan 8.230 nan 0.000 0.542 227 D N 0.675 121.266 120.400 0.319 0.000 2.158 227 D HA -0.256 4.383 4.640 -0.000 0.000 0.197 227 D C 1.796 178.290 176.300 0.323 0.000 0.995 227 D CA 1.526 55.692 54.000 0.278 0.000 0.846 227 D CB -0.007 40.932 40.800 0.232 0.000 0.941 227 D HN 0.302 nan 8.370 nan 0.000 0.456 228 F N 0.222 120.265 119.950 0.156 0.000 2.113 228 F HA -0.238 4.289 4.527 -0.000 0.000 0.297 228 F C 1.985 177.913 175.800 0.213 0.000 1.103 228 F CA 1.312 59.400 58.000 0.147 0.000 1.248 228 F CB -0.403 38.494 39.000 -0.172 0.000 0.999 228 F HN -0.064 nan 8.300 nan 0.000 0.475 229 Y N 0.090 120.747 120.300 0.595 0.000 2.293 229 Y HA -0.078 4.472 4.550 -0.000 0.000 0.291 229 Y C 2.641 178.816 175.900 0.458 0.000 1.137 229 Y CA 1.309 59.761 58.100 0.585 0.000 1.202 229 Y CB -0.776 38.054 38.460 0.616 0.000 0.990 229 Y HN -0.035 nan 8.280 nan 0.000 0.537 230 R N 0.084 120.849 120.500 0.442 0.000 2.075 230 R HA -0.176 4.164 4.340 -0.000 0.000 0.232 230 R C 2.135 178.498 176.300 0.105 0.000 1.126 230 R CA 1.621 57.880 56.100 0.265 0.000 0.963 230 R CB -0.123 30.293 30.300 0.194 0.000 0.858 230 R HN 0.364 nan 8.270 nan 0.000 0.435 231 E N -0.039 120.164 120.200 0.006 0.000 2.112 231 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 231 E C 1.606 177.911 176.600 -0.492 0.000 0.979 231 E CA 0.809 57.069 56.400 -0.233 0.000 0.814 231 E CB -0.193 29.383 29.700 -0.206 0.000 0.762 231 E HN 0.224 nan 8.360 nan 0.000 0.460 232 F N -0.039 119.547 119.950 -0.607 0.000 2.102 232 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 232 F C 1.425 177.045 175.800 -0.299 0.000 1.105 232 F CA 1.398 59.017 58.000 -0.635 0.000 1.239 232 F CB -0.320 38.289 39.000 -0.651 0.000 0.991 232 F HN 0.046 nan 8.300 nan 0.000 0.474 233 F N 0.434 120.296 119.950 -0.147 0.000 2.558 233 F HA 0.179 4.705 4.527 -0.001 0.000 0.298 233 F C 2.519 178.208 175.800 -0.184 0.000 1.119 233 F CA 0.909 58.823 58.000 -0.143 0.000 1.451 233 F CB -1.027 38.032 39.000 0.098 0.000 1.091 233 F HN 0.076 nan 8.300 nan 0.000 0.563 234 G N -0.617 108.145 108.800 -0.064 0.000 2.551 234 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.216 234 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.216 234 G C 1.839 176.565 174.900 -0.289 0.000 1.137 234 G CA 0.063 45.081 45.100 -0.136 0.000 0.798 234 G HN 0.199 nan 8.290 nan 0.000 0.536 235 R N -1.322 118.885 120.500 -0.488 0.000 2.254 235 R HA 0.188 4.528 4.340 -0.000 0.000 0.193 235 R C -0.420 175.305 176.300 -0.958 0.000 0.929 235 R CA 0.067 55.724 56.100 -0.739 0.000 1.038 235 R CB 0.415 30.145 30.300 -0.949 0.000 1.009 235 R HN 0.356 nan 8.270 nan 0.000 0.512 236 Y N 0.739 120.707 120.300 -0.553 0.000 2.364 236 Y HA 0.189 4.739 4.550 -0.001 0.000 0.340 236 Y C -0.185 175.565 175.900 -0.250 0.000 0.975 236 Y CA -1.801 55.996 58.100 -0.505 0.000 1.089 236 Y CB 1.367 39.419 38.460 -0.681 0.000 1.192 236 Y HN -0.162 nan 8.280 nan 0.000 0.454 237 D N 1.533 121.962 120.400 0.048 0.000 2.325 237 D HA 0.075 4.715 4.640 -0.000 0.000 0.251 237 D C 0.645 177.121 176.300 0.293 0.000 1.196 237 D CA 0.003 54.089 54.000 0.144 0.000 0.866 237 D CB 0.933 41.805 40.800 0.121 0.000 1.101 237 D HN 0.666 nan 8.370 nan 0.000 0.476 238 T N -0.059 114.623 114.554 0.212 0.000 3.186 238 T HA 0.169 4.519 4.350 -0.000 0.000 0.257 238 T C 0.463 175.233 174.700 0.117 0.000 1.029 238 T CA -0.632 61.593 62.100 0.208 0.000 0.916 238 T CB -0.327 68.696 68.868 0.258 0.000 1.041 238 T HN 0.159 nan 8.240 nan 0.000 0.562 239 S N 1.485 117.244 115.700 0.098 0.000 2.552 239 S HA 0.423 4.893 4.470 -0.000 0.000 0.289 239 S C 1.660 176.268 174.600 0.014 0.000 1.304 239 S CA 0.410 58.639 58.200 0.049 0.000 1.063 239 S CB 0.083 63.311 63.200 0.046 0.000 0.848 239 S HN 1.023 nan 8.310 nan 0.000 0.499 240 G N 2.318 111.112 108.800 -0.009 0.000 2.179 240 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 240 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 240 G C -0.114 174.746 174.900 -0.067 0.000 0.977 240 G CA 0.254 45.329 45.100 -0.043 0.000 0.641 240 G HN 0.608 nan 8.290 nan 0.000 0.533 241 K N -0.472 119.902 120.400 -0.042 0.000 2.281 241 K HA 0.762 5.082 4.320 -0.000 0.000 0.242 241 K C -0.373 176.217 176.600 -0.015 0.000 0.971 241 K CA -1.006 55.255 56.287 -0.043 0.000 0.834 241 K CB 2.084 34.564 32.500 -0.034 0.000 1.181 241 K HN 0.132 nan 8.250 nan 0.000 0.435 242 I N 1.822 122.384 120.570 -0.015 0.000 2.354 242 I HA 0.245 4.415 4.170 -0.000 0.000 0.292 242 I C -0.705 175.455 176.117 0.072 0.000 0.989 242 I CA -1.081 60.231 61.300 0.019 0.000 1.188 242 I CB 1.821 39.819 38.000 -0.004 0.000 1.342 242 I HN 0.124 nan 8.210 nan 0.000 0.457 243 V N 7.265 127.254 119.914 0.126 0.000 2.409 243 V HA 0.413 4.533 4.120 -0.000 0.000 0.291 243 V C -0.580 175.605 176.094 0.152 0.000 1.020 243 V CA -0.615 61.786 62.300 0.168 0.000 0.848 243 V CB 1.882 33.895 31.823 0.317 0.000 0.990 243 V HN 0.404 nan 8.190 nan 0.000 0.430 244 L N 7.060 128.353 121.223 0.116 0.000 2.372 244 L HA 0.773 5.113 4.340 -0.000 0.000 0.274 244 L C -0.695 176.267 176.870 0.153 0.000 0.988 244 L CA -0.072 54.840 54.840 0.121 0.000 0.833 244 L CB 1.431 43.527 42.059 0.062 0.000 1.236 244 L HN 0.672 nan 8.230 nan 0.000 0.410 245 M N 3.410 123.158 119.600 0.247 0.000 2.378 245 M HA 0.407 4.887 4.480 -0.000 0.000 0.289 245 M C -0.685 175.868 176.300 0.423 0.000 1.136 245 M CA -0.598 54.885 55.300 0.306 0.000 0.917 245 M CB 2.576 35.411 32.600 0.392 0.000 1.669 245 M HN 0.556 nan 8.290 nan 0.000 0.461 246 E N 3.375 123.835 120.200 0.434 0.000 2.373 246 E HA 0.464 4.814 4.350 -0.000 0.000 0.267 246 E C -1.274 175.498 176.600 0.288 0.000 1.032 246 E CA -0.235 56.417 56.400 0.420 0.000 0.889 246 E CB 0.933 30.911 29.700 0.463 0.000 0.984 246 E HN 0.588 nan 8.360 nan 0.000 0.425 247 I N 0.066 120.581 120.570 -0.091 0.000 3.002 247 I HA 0.635 4.805 4.170 -0.000 0.000 0.310 247 I C 0.385 175.882 176.117 -1.034 0.000 1.087 247 I CA -1.322 59.712 61.300 -0.444 0.000 1.017 247 I CB 1.724 39.573 38.000 -0.252 0.000 1.226 247 I HN 0.514 nan 8.210 nan 0.000 0.443 248 G N 1.790 109.886 108.800 -1.174 0.000 2.432 248 G HA2 0.089 4.049 3.960 -0.000 0.000 0.239 248 G HA3 0.089 4.049 3.960 -0.000 0.000 0.239 248 G C 0.421 175.132 174.900 -0.315 0.000 1.291 248 G CA -0.063 44.640 45.100 -0.662 0.000 0.863 248 G HN 0.978 nan 8.290 nan 0.000 0.560 249 E N 0.721 120.809 120.200 -0.186 0.000 2.240 249 E HA -0.245 4.105 4.350 -0.000 0.000 0.236 249 E C 0.802 177.354 176.600 -0.080 0.000 1.085 249 E CA 2.103 58.446 56.400 -0.095 0.000 0.979 249 E CB 0.096 29.773 29.700 -0.037 0.000 0.845 249 E HN 0.527 nan 8.360 nan 0.000 0.483 250 D N -0.771 119.587 120.400 -0.070 0.000 2.395 250 D HA 0.041 4.681 4.640 -0.000 0.000 0.226 250 D C 0.655 176.893 176.300 -0.103 0.000 1.146 250 D CA 0.252 54.213 54.000 -0.065 0.000 0.830 250 D CB 0.424 41.208 40.800 -0.026 0.000 0.958 250 D HN 0.259 nan 8.370 nan 0.000 0.501 251 Q N -0.330 119.375 119.800 -0.158 0.000 2.282 251 Q HA 0.072 4.412 4.340 -0.000 0.000 0.206 251 Q C 1.995 177.828 176.000 -0.279 0.000 0.878 251 Q CA -0.055 55.645 55.803 -0.171 0.000 0.944 251 Q CB 1.078 29.721 28.738 -0.158 0.000 1.100 251 Q HN 0.038 nan 8.270 nan 0.000 0.509 252 V N 1.511 121.162 119.914 -0.439 0.000 2.231 252 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 252 V C 2.130 177.897 176.094 -0.545 0.000 1.058 252 V CA 2.026 63.820 62.300 -0.843 0.000 1.022 252 V CB -0.325 30.889 31.823 -1.015 0.000 0.640 252 V HN 0.375 nan 8.190 nan 0.000 0.445 253 E N -0.367 119.632 120.200 -0.336 0.000 2.051 253 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 253 E C 2.233 178.760 176.600 -0.122 0.000 0.991 253 E CA 1.227 57.510 56.400 -0.195 0.000 0.799 253 E CB -0.340 29.277 29.700 -0.139 0.000 0.748 253 E HN 0.562 nan 8.360 nan 0.000 0.449 254 E N 0.568 120.705 120.200 -0.105 0.000 2.204 254 E HA -0.041 4.309 4.350 -0.000 0.000 0.194 254 E C 2.087 178.667 176.600 -0.033 0.000 0.989 254 E CA 0.315 56.686 56.400 -0.048 0.000 0.824 254 E CB -0.166 29.519 29.700 -0.025 0.000 0.756 254 E HN 0.185 nan 8.360 nan 0.000 0.477 255 L N -0.042 121.144 121.223 -0.062 0.000 2.131 255 L HA -0.071 4.269 4.340 -0.000 0.000 0.206 255 L C 2.108 179.000 176.870 0.037 0.000 1.087 255 L CA 0.911 55.749 54.840 -0.003 0.000 0.767 255 L CB -0.170 41.909 42.059 0.033 0.000 0.917 255 L HN 0.002 nan 8.230 nan 0.000 0.441 256 K N 0.194 120.629 120.400 0.057 0.000 2.362 256 K HA -0.203 4.116 4.320 -0.000 0.000 0.202 256 K C 1.717 178.315 176.600 -0.003 0.000 1.045 256 K CA 1.153 57.469 56.287 0.049 0.000 0.936 256 K CB -0.016 32.503 32.500 0.032 0.000 0.747 256 K HN 0.337 nan 8.250 nan 0.000 0.467 257 K N -0.195 120.200 120.400 -0.009 0.000 2.356 257 K HA 0.120 4.440 4.320 -0.000 0.000 0.195 257 K C 1.711 178.307 176.600 -0.007 0.000 1.037 257 K CA 0.341 56.623 56.287 -0.008 0.000 1.014 257 K CB 0.398 32.898 32.500 -0.001 0.000 0.815 257 K HN 0.097 nan 8.250 nan 0.000 0.507 258 I N 0.054 120.617 120.570 -0.012 0.000 2.628 258 I HA -0.034 4.136 4.170 -0.000 0.000 0.255 258 I C 0.585 176.642 176.117 -0.101 0.000 1.119 258 I CA 0.438 61.735 61.300 -0.005 0.000 1.448 258 I CB 0.853 38.892 38.000 0.065 0.000 1.133 258 I HN -0.168 nan 8.210 nan 0.000 0.438 259 V N 1.946 121.735 119.914 -0.209 0.000 2.439 259 V HA 0.352 4.472 4.120 -0.000 0.000 0.277 259 V C 0.027 176.004 176.094 -0.194 0.000 1.008 259 V CA -0.551 61.552 62.300 -0.328 0.000 0.846 259 V CB 1.196 32.484 31.823 -0.891 0.000 1.031 259 V HN 0.305 nan 8.190 nan 0.000 0.441 260 S N 3.619 119.252 115.700 -0.112 0.000 2.645 260 S HA 0.606 5.075 4.470 -0.000 0.000 0.266 260 S C 0.388 174.940 174.600 -0.079 0.000 1.258 260 S CA 0.413 58.573 58.200 -0.067 0.000 0.990 260 S CB 1.407 64.584 63.200 -0.038 0.000 0.967 260 S HN 0.915 nan 8.310 nan 0.000 0.556 261 D N -1.336 119.028 120.400 -0.059 0.000 2.384 261 D HA -0.123 4.516 4.640 -0.000 0.000 0.170 261 D C -0.120 176.121 176.300 -0.099 0.000 1.010 261 D CA 1.802 55.766 54.000 -0.061 0.000 1.035 261 D CB -1.867 38.904 40.800 -0.048 0.000 1.093 261 D HN 0.671 nan 8.370 nan 0.000 0.476 262 T N 1.030 115.482 114.554 -0.171 0.000 2.918 262 T HA 0.434 4.784 4.350 -0.000 0.000 0.302 262 T C 0.670 175.161 174.700 -0.349 0.000 1.045 262 T CA -0.268 61.646 62.100 -0.309 0.000 1.114 262 T CB 1.839 70.394 68.868 -0.522 0.000 0.965 262 T HN -0.116 nan 8.240 nan 0.000 0.540 263 V N 3.159 122.863 119.914 -0.350 0.000 2.716 263 V HA 0.572 4.691 4.120 -0.000 0.000 0.304 263 V C -0.608 175.194 176.094 -0.488 0.000 1.053 263 V CA -0.568 61.575 62.300 -0.261 0.000 0.984 263 V CB 1.143 32.919 31.823 -0.079 0.000 1.021 263 V HN 0.713 nan 8.190 nan 0.000 0.467 264 F N 3.320 123.266 119.950 -0.006 0.000 2.546 264 F HA 0.733 5.260 4.527 0.000 0.000 0.320 264 F C -0.201 175.719 175.800 0.201 0.000 1.076 264 F CA -0.669 57.343 58.000 0.021 0.000 0.928 264 F CB 1.684 40.549 39.000 -0.225 0.000 1.189 264 F HN 0.125 nan 8.300 nan 0.000 0.465 265 L N 2.209 123.733 121.223 0.501 0.000 2.381 265 L HA 0.544 4.884 4.340 -0.000 0.000 0.268 265 L C -0.653 176.471 176.870 0.423 0.000 0.997 265 L CA -1.030 54.072 54.840 0.436 0.000 0.818 265 L CB 2.222 44.502 42.059 0.368 0.000 1.310 265 L HN 0.512 nan 8.230 nan 0.000 0.416 266 K N 1.199 121.731 120.400 0.220 0.000 2.118 266 K HA 0.269 4.589 4.320 -0.000 0.000 0.267 266 K C -0.742 175.923 176.600 0.109 0.000 0.991 266 K CA -0.806 55.475 56.287 -0.010 0.000 0.916 266 K CB 1.282 33.651 32.500 -0.218 0.000 1.041 266 K HN 0.592 nan 8.250 nan 0.000 0.455 267 D N 0.398 120.831 120.400 0.056 0.000 2.440 267 D HA 0.036 4.675 4.640 -0.000 0.000 0.269 267 D C 0.662 176.998 176.300 0.059 0.000 1.249 267 D CA -0.355 53.727 54.000 0.137 0.000 1.055 267 D CB 0.199 41.059 40.800 0.100 0.000 1.104 267 D HN 0.235 nan 8.370 nan 0.000 0.561 268 S N -0.675 115.063 115.700 0.064 0.000 2.359 268 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 268 S C 1.883 176.484 174.600 0.001 0.000 1.039 268 S CA 1.674 59.891 58.200 0.027 0.000 1.042 268 S CB -0.823 62.394 63.200 0.027 0.000 0.915 268 S HN 0.698 nan 8.310 nan 0.000 0.439 269 A N 0.250 123.068 122.820 -0.003 0.000 2.264 269 A HA 0.410 4.730 4.320 -0.000 0.000 0.207 269 A C 1.641 179.197 177.584 -0.047 0.000 1.196 269 A CA 0.976 53.001 52.037 -0.020 0.000 0.778 269 A CB -1.147 17.845 19.000 -0.013 0.000 0.779 269 A HN 1.040 nan 8.150 nan 0.000 0.483 270 G N -0.493 108.269 108.800 -0.064 0.000 2.148 270 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 270 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 270 G C 0.073 174.856 174.900 -0.196 0.000 0.981 270 G CA 0.684 45.716 45.100 -0.114 0.000 0.670 270 G HN 0.920 nan 8.290 nan 0.000 0.528 271 K N -0.900 119.390 120.400 -0.183 0.000 2.295 271 K HA 0.700 5.020 4.320 -0.000 0.000 0.239 271 K C -0.758 175.689 176.600 -0.254 0.000 0.991 271 K CA -1.336 54.806 56.287 -0.242 0.000 0.845 271 K CB 1.466 33.888 32.500 -0.130 0.000 1.197 271 K HN -0.031 nan 8.250 nan 0.000 0.441 272 Y N 0.931 121.174 120.300 -0.094 0.000 2.480 272 Y HA 0.139 4.690 4.550 0.001 0.000 0.341 272 Y C 0.944 176.717 175.900 -0.211 0.000 1.031 272 Y CA -0.152 57.883 58.100 -0.108 0.000 1.295 272 Y CB 0.933 39.317 38.460 -0.128 0.000 1.162 272 Y HN 0.646 nan 8.280 nan 0.000 0.523 273 R N 1.224 121.627 120.500 -0.162 0.000 2.635 273 R HA 0.302 4.642 4.340 -0.000 0.000 0.241 273 R C -1.437 174.375 176.300 -0.814 0.000 0.941 273 R CA -0.121 55.613 56.100 -0.610 0.000 1.014 273 R CB 0.491 30.158 30.300 -1.055 0.000 1.517 273 R HN 0.455 nan 8.270 nan 0.000 0.594 274 F N 0.914 120.977 119.950 0.187 0.000 2.551 274 F HA 0.465 4.992 4.527 -0.000 0.000 0.316 274 F C -0.308 175.603 175.800 0.185 0.000 1.089 274 F CA -1.789 56.312 58.000 0.167 0.000 0.915 274 F CB 1.389 40.466 39.000 0.130 0.000 1.186 274 F HN -0.264 nan 8.300 nan 0.000 0.456 275 L N 2.405 123.801 121.223 0.287 0.000 2.334 275 L HA 0.924 5.264 4.340 -0.000 0.000 0.275 275 L C -1.371 175.528 176.870 0.048 0.000 1.036 275 L CA -0.910 53.938 54.840 0.013 0.000 0.807 275 L CB 1.589 43.611 42.059 -0.061 0.000 1.231 275 L HN 0.590 nan 8.230 nan 0.000 0.438 276 L N 4.324 125.492 121.223 -0.092 0.000 2.482 276 L HA 0.651 4.990 4.340 -0.000 0.000 0.269 276 L C -1.859 174.982 176.870 -0.049 0.000 0.967 276 L CA -0.435 54.400 54.840 -0.009 0.000 0.851 276 L CB 1.748 43.817 42.059 0.017 0.000 1.242 276 L HN 0.801 nan 8.230 nan 0.000 0.404 277 L N 5.356 126.596 121.223 0.029 0.000 2.388 277 L HA 0.595 4.935 4.340 -0.000 0.000 0.267 277 L C -1.149 175.752 176.870 0.051 0.000 0.995 277 L CA -0.073 54.786 54.840 0.031 0.000 0.864 277 L CB 1.080 43.206 42.059 0.112 0.000 1.216 277 L HN 0.691 nan 8.230 nan 0.000 0.430 278 N N 4.276 122.989 118.700 0.021 0.000 2.527 278 N HA 0.340 5.080 4.740 -0.000 0.000 0.236 278 N C -0.163 175.339 175.510 -0.013 0.000 0.999 278 N CA -0.134 52.917 53.050 0.002 0.000 0.935 278 N CB 0.692 39.187 38.487 0.014 0.000 1.132 278 N HN 0.631 nan 8.380 nan 0.000 0.511 279 R N 2.069 122.558 120.500 -0.017 0.000 2.652 279 R HA 0.205 4.545 4.340 -0.000 0.000 0.372 279 R C 0.129 176.395 176.300 -0.057 0.000 1.104 279 R CA -0.420 55.669 56.100 -0.019 0.000 1.072 279 R CB 0.641 30.951 30.300 0.016 0.000 1.367 279 R HN 0.332 nan 8.270 nan 0.000 0.577 280 R N 1.775 122.203 120.500 -0.120 0.000 2.442 280 R HA 0.061 4.400 4.340 -0.000 0.000 0.291 280 R C -0.003 176.217 176.300 -0.134 0.000 1.069 280 R CA 0.132 56.125 56.100 -0.179 0.000 1.022 280 R CB 0.644 30.713 30.300 -0.385 0.000 0.976 280 R HN 0.114 nan 8.270 nan 0.000 0.443 281 S N 2.196 117.840 115.700 -0.092 0.000 2.645 281 S HA 0.298 4.768 4.470 -0.000 0.000 0.266 281 S C 0.094 174.668 174.600 -0.043 0.000 1.258 281 S CA -0.950 57.218 58.200 -0.053 0.000 0.990 281 S CB 1.623 64.805 63.200 -0.030 0.000 0.967 281 S HN 0.564 nan 8.310 nan 0.000 0.556 282 S N 0.000 115.693 115.700 -0.011 0.000 2.498 282 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 282 S CA 0.000 58.204 58.200 0.007 0.000 1.107 282 S CB 0.000 63.211 63.200 0.019 0.000 0.593 282 S HN 0.000 nan 8.310 nan 0.000 0.517