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 1o54_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHVGKVADT LKPGDRVLLS FEDESEFLVD LEKDKKLHTH LGIIDLNEVF DATA SEQUENCE EKGPGEIIRT SAGKKGYILI PSLIDEIMNM KXRTQIVYPK DSSFIAMMLD DATA SEQUENCE VKEGDRIIDT GVGSGAMCAV LARAVGSSGK VFAYEKREEF AKLAESNLTK DATA SEQUENCE WGLIERVTIK VRDISEGFDE KDVDALFLDV PDPWNYIDKC WEALKGGGRF DATA SEQUENCE ATVCPTTNQV QETLKKLQEL PFIRIEVWES LFRPYKPVPE RLRPVDRMVA DATA SEQUENCE HTAYMIFATK VCRREE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.397 175.328 0.115 0.000 0.993 -2 H CA 0.000 56.097 56.048 0.082 0.000 1.023 -2 H CB 0.000 29.806 29.762 0.073 0.000 1.292 -1 H N 1.415 120.579 119.070 0.156 0.000 2.819 -1 H HA 0.220 4.762 4.556 -0.023 0.000 0.303 -1 H C -0.735 174.713 175.328 0.199 0.000 1.058 -1 H CA 0.367 56.479 56.048 0.106 0.000 1.471 -1 H CB 0.101 29.922 29.762 0.099 0.000 1.480 -1 H HN 0.574 nan 8.280 nan 0.000 0.517 0 H N 3.874 122.653 119.070 -0.485 0.000 2.502 0 H HA 0.184 4.726 4.556 -0.023 0.000 0.327 0 H C 0.558 175.627 175.328 -0.431 0.000 1.099 0 H CA -0.392 55.471 56.048 -0.309 0.000 1.323 0 H CB 0.885 30.500 29.762 -0.243 0.000 1.450 0 H HN 0.516 nan 8.280 nan 0.000 0.502 1 V N 4.629 124.197 119.914 -0.577 0.000 2.307 1 V HA -0.061 4.046 4.120 -0.023 0.000 0.245 1 V C 1.954 177.780 176.094 -0.446 0.000 1.045 1 V CA 1.831 63.892 62.300 -0.399 0.000 1.024 1 V CB -1.402 30.284 31.823 -0.228 0.000 0.651 1 V HN 1.205 nan 8.190 nan 0.000 0.449 2 G N 0.050 108.382 108.800 -0.779 0.000 2.583 2 G HA2 -0.416 3.530 3.960 -0.023 0.000 0.292 2 G HA3 -0.416 3.530 3.960 -0.023 0.000 0.292 2 G C 0.239 175.045 174.900 -0.157 0.000 1.203 2 G CA 0.649 45.514 45.100 -0.391 0.000 0.987 2 G HN 0.642 nan 8.290 nan 0.000 0.554 3 K N 0.239 120.598 120.400 -0.069 0.000 2.284 3 K HA 0.519 4.825 4.320 -0.023 0.000 0.287 3 K C 1.461 178.044 176.600 -0.029 0.000 1.081 3 K CA 0.047 56.313 56.287 -0.035 0.000 0.910 3 K CB 1.020 33.513 32.500 -0.012 0.000 1.088 3 K HN 0.321 nan 8.250 nan 0.000 0.478 4 V N 4.184 124.083 119.914 -0.026 0.000 2.515 4 V HA -0.222 3.884 4.120 -0.023 0.000 0.250 4 V C 2.044 178.142 176.094 0.006 0.000 1.058 4 V CA 2.200 64.493 62.300 -0.011 0.000 1.064 4 V CB -0.480 31.337 31.823 -0.011 0.000 0.675 4 V HN 0.952 nan 8.190 nan 0.000 0.461 5 A N -0.498 122.325 122.820 0.005 0.000 2.125 5 A HA -0.191 4.116 4.320 -0.023 0.000 0.219 5 A C 1.673 179.269 177.584 0.020 0.000 1.156 5 A CA 1.660 53.705 52.037 0.013 0.000 0.671 5 A CB -0.396 18.609 19.000 0.009 0.000 0.794 5 A HN 0.532 nan 8.150 nan 0.000 0.459 6 D N -0.340 120.070 120.400 0.017 0.000 2.339 6 D HA 0.075 4.702 4.640 -0.023 0.000 0.217 6 D C 0.106 176.431 176.300 0.041 0.000 1.050 6 D CA 0.319 54.334 54.000 0.025 0.000 0.856 6 D CB -0.188 40.621 40.800 0.016 0.000 0.922 6 D HN 0.189 nan 8.370 nan 0.000 0.518 7 T N 1.338 115.921 114.554 0.048 0.000 2.908 7 T HA 0.066 4.402 4.350 -0.023 0.000 0.301 7 T C 0.752 175.503 174.700 0.085 0.000 1.019 7 T CA 0.047 62.193 62.100 0.075 0.000 1.152 7 T CB 0.507 69.417 68.868 0.070 0.000 0.966 7 T HN 0.013 nan 8.240 nan 0.000 0.540 8 L N 5.332 126.617 121.223 0.104 0.000 2.319 8 L HA 0.457 4.783 4.340 -0.023 0.000 0.280 8 L C 0.764 177.760 176.870 0.209 0.000 1.099 8 L CA -0.286 54.621 54.840 0.111 0.000 0.828 8 L CB 0.166 42.256 42.059 0.052 0.000 1.150 8 L HN 0.630 nan 8.230 nan 0.000 0.442 9 K N 2.809 123.344 120.400 0.226 0.000 2.480 9 K HA 0.637 4.943 4.320 -0.023 0.000 0.258 9 K C -3.021 173.806 176.600 0.378 0.000 0.990 9 K CA -2.304 54.155 56.287 0.288 0.000 0.857 9 K CB 1.591 34.168 32.500 0.127 0.000 1.384 9 K HN 0.026 nan 8.250 nan 0.000 0.446 10 P HA -0.057 nan 4.420 nan 0.000 0.260 10 P C 0.568 177.966 177.300 0.164 0.000 1.172 10 P CA 1.986 65.237 63.100 0.251 0.000 0.760 10 P CB 0.149 31.849 31.700 0.000 0.000 0.773 11 G N 2.049 110.947 108.800 0.163 0.000 2.195 11 G HA2 -0.197 3.749 3.960 -0.023 0.000 0.246 11 G HA3 -0.197 3.749 3.960 -0.023 0.000 0.246 11 G C 0.053 175.008 174.900 0.091 0.000 0.984 11 G CA -0.278 44.882 45.100 0.100 0.000 0.633 11 G HN 0.486 nan 8.290 nan 0.000 0.525 12 D N 0.873 121.337 120.400 0.106 0.000 2.362 12 D HA 0.425 5.051 4.640 -0.023 0.000 0.242 12 D C 1.065 177.404 176.300 0.065 0.000 1.132 12 D CA -0.014 54.035 54.000 0.081 0.000 0.907 12 D CB 0.453 41.301 40.800 0.080 0.000 1.195 12 D HN 0.367 nan 8.370 nan 0.000 0.429 13 R N 0.587 121.128 120.500 0.068 0.000 2.357 13 R HA 0.450 4.776 4.340 -0.023 0.000 0.296 13 R C -0.229 176.098 176.300 0.044 0.000 1.052 13 R CA -0.708 55.432 56.100 0.066 0.000 0.988 13 R CB 0.970 31.327 30.300 0.096 0.000 1.025 13 R HN 0.260 nan 8.270 nan 0.000 0.469 14 V N 0.367 120.302 119.914 0.035 0.000 3.001 14 V HA 0.617 4.723 4.120 -0.023 0.000 0.314 14 V C -1.006 175.115 176.094 0.046 0.000 1.099 14 V CA -1.273 61.040 62.300 0.023 0.000 0.989 14 V CB 1.985 33.801 31.823 -0.012 0.000 1.040 14 V HN 0.538 nan 8.190 nan 0.000 0.434 15 L N 3.311 124.559 121.223 0.041 0.000 2.319 15 L HA 0.665 4.991 4.340 -0.023 0.000 0.281 15 L C -0.889 176.019 176.870 0.064 0.000 1.005 15 L CA -0.334 54.542 54.840 0.060 0.000 0.828 15 L CB 1.188 43.265 42.059 0.030 0.000 1.227 15 L HN 0.742 nan 8.230 nan 0.000 0.415 16 L N 4.230 125.535 121.223 0.138 0.000 2.272 16 L HA 0.555 4.882 4.340 -0.023 0.000 0.289 16 L C 0.149 177.086 176.870 0.111 0.000 1.032 16 L CA -0.303 54.607 54.840 0.117 0.000 0.810 16 L CB 1.502 43.730 42.059 0.280 0.000 1.205 16 L HN 0.668 nan 8.230 nan 0.000 0.422 17 S N 3.129 118.754 115.700 -0.124 0.000 2.478 17 S HA 0.718 5.174 4.470 -0.023 0.000 0.312 17 S C -0.775 173.679 174.600 -0.244 0.000 1.094 17 S CA -0.423 57.742 58.200 -0.059 0.000 1.081 17 S CB 0.540 63.734 63.200 -0.009 0.000 1.007 17 S HN 0.309 nan 8.310 nan 0.000 0.475 18 F N 2.098 122.114 119.950 0.109 0.000 2.541 18 F HA 0.461 4.974 4.527 -0.023 0.000 0.331 18 F C 1.651 177.513 175.800 0.103 0.000 1.057 18 F CA -0.818 57.249 58.000 0.112 0.000 0.975 18 F CB 1.007 40.077 39.000 0.117 0.000 1.246 18 F HN 0.632 nan 8.300 nan 0.000 0.484 19 E N 0.224 120.591 120.200 0.279 0.000 2.130 19 E HA -0.234 4.102 4.350 -0.023 0.000 0.196 19 E C 1.012 177.705 176.600 0.154 0.000 0.998 19 E CA 1.627 58.138 56.400 0.184 0.000 0.806 19 E CB -0.189 29.605 29.700 0.156 0.000 0.738 19 E HN 0.587 nan 8.360 nan 0.000 0.459 20 D N 0.144 120.653 120.400 0.182 0.000 2.324 20 D HA -0.108 4.518 4.640 -0.023 0.000 0.235 20 D C 0.022 176.394 176.300 0.120 0.000 1.095 20 D CA 0.335 54.418 54.000 0.140 0.000 0.871 20 D CB -0.100 40.794 40.800 0.157 0.000 0.906 20 D HN 0.083 nan 8.370 nan 0.000 0.522 21 E N -0.873 119.402 120.200 0.125 0.000 3.801 21 E HA -0.193 4.143 4.350 -0.023 0.000 0.319 21 E C -0.309 176.321 176.600 0.051 0.000 0.784 21 E CA 0.967 57.413 56.400 0.077 0.000 1.183 21 E CB -2.501 27.225 29.700 0.043 0.000 1.601 21 E HN 0.597 nan 8.360 nan 0.000 0.441 22 S N 1.136 116.887 115.700 0.084 0.000 2.572 22 S HA 0.325 4.781 4.470 -0.023 0.000 0.279 22 S C 0.283 174.783 174.600 -0.166 0.000 1.341 22 S CA -0.128 58.033 58.200 -0.065 0.000 1.043 22 S CB 1.680 64.891 63.200 0.019 0.000 0.887 22 S HN 0.331 nan 8.310 nan 0.000 0.516 23 E N 0.870 120.823 120.200 -0.411 0.000 2.293 23 E HA 0.599 4.935 4.350 -0.023 0.000 0.270 23 E C -1.849 174.428 176.600 -0.539 0.000 0.879 23 E CA -0.987 55.227 56.400 -0.310 0.000 0.756 23 E CB 1.086 30.724 29.700 -0.103 0.000 1.208 23 E HN 0.536 nan 8.360 nan 0.000 0.428 24 F N 2.287 122.328 119.950 0.152 0.000 2.499 24 F HA 0.380 4.893 4.527 -0.023 0.000 0.333 24 F C -0.436 175.414 175.800 0.083 0.000 1.138 24 F CA -0.834 57.234 58.000 0.114 0.000 0.945 24 F CB 1.636 40.712 39.000 0.126 0.000 1.181 24 F HN 0.369 nan 8.300 nan 0.000 0.435 25 L N 5.513 126.860 121.223 0.207 0.000 2.257 25 L HA 0.766 5.092 4.340 -0.023 0.000 0.290 25 L C -0.673 176.281 176.870 0.140 0.000 1.044 25 L CA -0.729 54.195 54.840 0.140 0.000 0.810 25 L CB 0.860 42.979 42.059 0.099 0.000 1.193 25 L HN 0.561 nan 8.230 nan 0.000 0.425 26 V N 0.304 120.285 119.914 0.112 0.000 3.007 26 V HA 0.541 4.647 4.120 -0.023 0.000 0.311 26 V C -0.981 175.149 176.094 0.062 0.000 1.120 26 V CA -1.072 61.280 62.300 0.086 0.000 0.980 26 V CB 2.192 34.057 31.823 0.071 0.000 1.033 26 V HN 0.490 nan 8.190 nan 0.000 0.429 27 D N 3.069 123.503 120.400 0.058 0.000 2.312 27 D HA 0.391 5.017 4.640 -0.023 0.000 0.252 27 D C -0.125 176.201 176.300 0.044 0.000 1.150 27 D CA 0.118 54.151 54.000 0.055 0.000 0.870 27 D CB 2.036 42.871 40.800 0.058 0.000 1.153 27 D HN 0.541 nan 8.370 nan 0.000 0.457 28 L N 3.083 124.329 121.223 0.038 0.000 2.361 28 L HA 0.111 4.437 4.340 -0.023 0.000 0.278 28 L C 0.582 177.563 176.870 0.185 0.000 1.113 28 L CA 0.284 55.134 54.840 0.017 0.000 0.849 28 L CB 0.338 42.346 42.059 -0.086 0.000 1.155 28 L HN 0.180 nan 8.230 nan 0.000 0.452 29 E N 3.369 123.700 120.200 0.218 0.000 2.331 29 E HA 0.315 4.651 4.350 -0.023 0.000 0.275 29 E C -1.035 175.762 176.600 0.329 0.000 0.895 29 E CA -1.010 55.548 56.400 0.264 0.000 0.753 29 E CB 2.195 31.973 29.700 0.129 0.000 1.216 29 E HN 0.316 nan 8.360 nan 0.000 0.434 30 K N 1.537 122.090 120.400 0.256 0.000 2.489 30 K HA 0.013 4.319 4.320 -0.023 0.000 0.278 30 K C -0.200 176.475 176.600 0.126 0.000 1.000 30 K CA 0.460 56.856 56.287 0.181 0.000 1.012 30 K CB 0.206 32.678 32.500 -0.046 0.000 0.903 30 K HN 0.408 nan 8.250 nan 0.000 0.485 31 D N -1.449 119.024 120.400 0.122 0.000 3.076 31 D HA -0.180 4.447 4.640 -0.023 0.000 0.218 31 D C -0.261 176.074 176.300 0.059 0.000 1.156 31 D CA 1.659 55.701 54.000 0.069 0.000 0.921 31 D CB -1.414 39.411 40.800 0.041 0.000 1.113 31 D HN 0.647 nan 8.370 nan 0.000 0.418 32 K N 0.941 121.383 120.400 0.070 0.000 2.143 32 K HA 0.535 4.841 4.320 -0.023 0.000 0.272 32 K C 0.433 177.036 176.600 0.005 0.000 1.001 32 K CA -0.263 56.050 56.287 0.043 0.000 0.915 32 K CB 1.146 33.674 32.500 0.048 0.000 1.047 32 K HN 0.102 nan 8.250 nan 0.000 0.458 33 K N 1.463 121.856 120.400 -0.012 0.000 2.259 33 K HA 0.546 4.852 4.320 -0.023 0.000 0.252 33 K C -0.834 175.687 176.600 -0.131 0.000 0.936 33 K CA -0.758 55.462 56.287 -0.111 0.000 0.810 33 K CB 1.934 34.328 32.500 -0.177 0.000 1.143 33 K HN 0.483 nan 8.250 nan 0.000 0.427 34 L N 3.570 124.659 121.223 -0.224 0.000 2.282 34 L HA 0.315 4.641 4.340 -0.023 0.000 0.288 34 L C -0.186 176.453 176.870 -0.385 0.000 1.033 34 L CA -0.690 54.017 54.840 -0.221 0.000 0.807 34 L CB 0.756 42.660 42.059 -0.259 0.000 1.209 34 L HN 0.490 nan 8.230 nan 0.000 0.423 35 H N 2.308 121.281 119.070 -0.162 0.000 2.556 35 H HA 0.356 4.898 4.556 -0.023 0.000 0.310 35 H C -0.107 175.101 175.328 -0.200 0.000 1.057 35 H CA -0.267 55.689 56.048 -0.154 0.000 1.264 35 H CB 1.628 31.338 29.762 -0.087 0.000 1.404 35 H HN 0.593 nan 8.280 nan 0.000 0.462 36 T N -1.482 112.948 114.554 -0.206 0.000 2.887 36 T HA 0.066 4.402 4.350 -0.023 0.000 0.292 36 T C 1.354 175.958 174.700 -0.161 0.000 1.087 36 T CA -0.916 61.029 62.100 -0.258 0.000 1.009 36 T CB 1.493 69.947 68.868 -0.689 0.000 1.203 36 T HN 0.746 nan 8.240 nan 0.000 0.518 37 H N 0.693 119.739 119.070 -0.041 0.000 2.543 37 H HA 0.097 4.639 4.556 -0.023 0.000 0.286 37 H C 1.121 176.413 175.328 -0.060 0.000 1.037 37 H CA 0.832 56.867 56.048 -0.021 0.000 1.250 37 H CB -0.252 29.523 29.762 0.022 0.000 1.373 37 H HN 0.495 nan 8.280 nan 0.000 0.580 38 L N 0.142 121.024 121.223 -0.569 0.000 2.640 38 L HA 0.336 4.662 4.340 -0.023 0.000 0.230 38 L C 0.986 177.671 176.870 -0.308 0.000 1.123 38 L CA 0.271 54.850 54.840 -0.435 0.000 0.900 38 L CB 0.468 42.124 42.059 -0.671 0.000 1.146 38 L HN 0.593 nan 8.230 nan 0.000 0.484 39 G N 0.526 109.161 108.800 -0.275 0.000 2.331 39 G HA2 -0.068 3.878 3.960 -0.023 0.000 0.479 39 G HA3 -0.068 3.878 3.960 -0.023 0.000 0.479 39 G C -0.921 173.829 174.900 -0.250 0.000 1.262 39 G CA -0.959 44.024 45.100 -0.195 0.000 1.029 39 G HN -0.063 nan 8.290 nan 0.000 0.487 40 I N 0.690 121.130 120.570 -0.216 0.000 2.365 40 I HA 0.456 4.612 4.170 -0.023 0.000 0.291 40 I C 0.240 176.213 176.117 -0.240 0.000 1.004 40 I CA -0.498 60.623 61.300 -0.298 0.000 1.311 40 I CB 1.219 39.044 38.000 -0.291 0.000 1.401 40 I HN 0.325 nan 8.210 nan 0.000 0.491 41 I N 5.089 125.501 120.570 -0.263 0.000 2.339 41 I HA 0.174 4.331 4.170 -0.023 0.000 0.290 41 I C -0.290 175.736 176.117 -0.152 0.000 0.994 41 I CA -0.497 60.706 61.300 -0.162 0.000 1.191 41 I CB 1.298 39.221 38.000 -0.128 0.000 1.343 41 I HN 0.468 nan 8.210 nan 0.000 0.458 42 D N 6.836 127.173 120.400 -0.104 0.000 2.365 42 D HA 0.189 4.815 4.640 -0.023 0.000 0.237 42 D C 0.899 177.160 176.300 -0.065 0.000 1.190 42 D CA -0.023 53.931 54.000 -0.076 0.000 0.867 42 D CB 1.061 41.830 40.800 -0.050 0.000 1.050 42 D HN 0.458 nan 8.370 nan 0.000 0.491 43 L N 3.280 124.463 121.223 -0.067 0.000 2.201 43 L HA -0.133 4.193 4.340 -0.023 0.000 0.212 43 L C 1.828 178.628 176.870 -0.116 0.000 1.105 43 L CA 0.282 55.050 54.840 -0.120 0.000 0.775 43 L CB -0.346 41.647 42.059 -0.111 0.000 0.913 43 L HN 0.372 nan 8.230 nan 0.000 0.440 44 N N 0.699 119.443 118.700 0.072 0.000 2.132 44 N HA -0.229 4.497 4.740 -0.023 0.000 0.191 44 N C 1.664 177.262 175.510 0.147 0.000 1.015 44 N CA 1.412 54.604 53.050 0.235 0.000 0.864 44 N CB -0.159 38.420 38.487 0.153 0.000 1.006 44 N HN 0.476 nan 8.380 nan 0.000 0.430 45 E N 0.108 120.320 120.200 0.021 0.000 2.110 45 E HA -0.099 4.237 4.350 -0.023 0.000 0.193 45 E C 1.912 178.482 176.600 -0.050 0.000 0.988 45 E CA 0.768 57.163 56.400 -0.007 0.000 0.804 45 E CB 0.017 29.699 29.700 -0.029 0.000 0.745 45 E HN 0.134 nan 8.360 nan 0.000 0.458 46 V N 0.821 120.642 119.914 -0.155 0.000 2.407 46 V HA -0.239 3.867 4.120 -0.023 0.000 0.248 46 V C 1.857 177.821 176.094 -0.216 0.000 1.055 46 V CA 1.639 63.803 62.300 -0.228 0.000 1.049 46 V CB -0.624 30.991 31.823 -0.347 0.000 0.662 46 V HN 0.228 nan 8.190 nan 0.000 0.455 47 F N 0.067 120.005 119.950 -0.020 0.000 2.408 47 F HA -0.070 4.443 4.527 -0.023 0.000 0.300 47 F C 2.118 177.880 175.800 -0.064 0.000 1.090 47 F CA 0.814 58.797 58.000 -0.029 0.000 1.427 47 F CB -0.086 38.899 39.000 -0.025 0.000 1.070 47 F HN 0.203 nan 8.300 nan 0.000 0.549 48 E N 0.265 120.509 120.200 0.073 0.000 2.444 48 E HA 0.120 4.456 4.350 -0.023 0.000 0.191 48 E C 0.593 177.131 176.600 -0.104 0.000 1.041 48 E CA 0.231 56.613 56.400 -0.031 0.000 0.883 48 E CB 0.199 29.895 29.700 -0.008 0.000 1.024 48 E HN 0.359 nan 8.360 nan 0.000 0.470 49 K N -0.174 120.187 120.400 -0.064 0.000 1.995 49 K HA 0.743 5.049 4.320 -0.023 0.000 0.244 49 K C 0.404 177.057 176.600 0.089 0.000 1.045 49 K CA -0.865 55.422 56.287 0.000 0.000 0.905 49 K CB 1.292 33.794 32.500 0.004 0.000 1.543 49 K HN 0.044 nan 8.250 nan 0.000 0.609 50 G N 0.570 109.467 108.800 0.162 0.000 2.623 50 G HA2 0.450 4.396 3.960 -0.023 0.000 0.290 50 G HA3 0.450 4.396 3.960 -0.023 0.000 0.290 50 G C -3.152 171.806 174.900 0.097 0.000 1.437 50 G CA -0.907 44.311 45.100 0.196 0.000 0.798 50 G HN 0.075 nan 8.290 nan 0.000 0.488 51 P HA 0.333 nan 4.420 nan 0.000 0.268 51 P C 1.018 178.342 177.300 0.040 0.000 1.204 51 P CA 1.722 64.846 63.100 0.040 0.000 0.768 51 P CB 1.132 32.846 31.700 0.024 0.000 0.842 52 G N 1.408 110.237 108.800 0.048 0.000 2.195 52 G HA2 -0.215 3.731 3.960 -0.023 0.000 0.246 52 G HA3 -0.215 3.731 3.960 -0.023 0.000 0.246 52 G C 0.047 175.031 174.900 0.141 0.000 0.984 52 G CA -0.263 44.868 45.100 0.052 0.000 0.633 52 G HN 0.552 nan 8.290 nan 0.000 0.525 53 E N -0.142 120.131 120.200 0.122 0.000 2.318 53 E HA 0.589 4.925 4.350 -0.023 0.000 0.265 53 E C 0.429 177.058 176.600 0.049 0.000 1.069 53 E CA -0.774 55.689 56.400 0.105 0.000 0.893 53 E CB 1.341 31.086 29.700 0.076 0.000 1.076 53 E HN 0.347 nan 8.360 nan 0.000 0.414 54 I N 1.996 122.521 120.570 -0.075 0.000 2.575 54 I HA 0.126 4.282 4.170 -0.023 0.000 0.285 54 I C -0.148 175.847 176.117 -0.202 0.000 1.085 54 I CA -0.111 61.000 61.300 -0.314 0.000 1.403 54 I CB 0.504 38.318 38.000 -0.309 0.000 1.409 54 I HN 0.341 nan 8.210 nan 0.000 0.557 55 I N 6.494 126.913 120.570 -0.252 0.000 2.582 55 I HA 0.405 4.561 4.170 -0.023 0.000 0.292 55 I C -0.733 175.324 176.117 -0.100 0.000 1.066 55 I CA -0.360 60.857 61.300 -0.138 0.000 1.053 55 I CB 1.218 39.156 38.000 -0.103 0.000 1.241 55 I HN 0.418 nan 8.210 nan 0.000 0.421 56 R N 4.165 124.642 120.500 -0.038 0.000 2.532 56 R HA 0.534 4.860 4.340 -0.023 0.000 0.295 56 R C -0.274 176.046 176.300 0.034 0.000 0.968 56 R CA -0.589 55.518 56.100 0.012 0.000 0.916 56 R CB 1.672 31.962 30.300 -0.017 0.000 1.124 56 R HN 0.789 nan 8.270 nan 0.000 0.463 57 T N -1.908 112.678 114.554 0.052 0.000 2.816 57 T HA 0.018 4.354 4.350 -0.023 0.000 0.282 57 T C 1.589 176.261 174.700 -0.048 0.000 0.993 57 T CA -0.225 61.855 62.100 -0.033 0.000 0.994 57 T CB 0.939 69.736 68.868 -0.118 0.000 1.025 57 T HN 0.581 nan 8.240 nan 0.000 0.529 58 S N 0.488 116.143 115.700 -0.075 0.000 2.420 58 S HA -0.114 4.342 4.470 -0.023 0.000 0.237 58 S C 1.978 176.552 174.600 -0.044 0.000 1.023 58 S CA 0.662 58.827 58.200 -0.058 0.000 0.991 58 S CB -1.011 62.149 63.200 -0.068 0.000 0.792 58 S HN 1.100 nan 8.310 nan 0.000 0.488 59 A N 0.449 123.237 122.820 -0.053 0.000 2.337 59 A HA 0.603 4.909 4.320 -0.023 0.000 0.227 59 A C 1.688 179.259 177.584 -0.022 0.000 1.259 59 A CA 0.422 52.437 52.037 -0.037 0.000 0.870 59 A CB -1.096 17.875 19.000 -0.048 0.000 0.927 59 A HN 1.499 nan 8.150 nan 0.000 0.497 60 G N -0.474 108.316 108.800 -0.017 0.000 2.179 60 G HA2 -0.240 3.707 3.960 -0.023 0.000 0.260 60 G HA3 -0.240 3.707 3.960 -0.023 0.000 0.260 60 G C 0.206 175.115 174.900 0.015 0.000 0.977 60 G CA 0.312 45.410 45.100 -0.003 0.000 0.641 60 G HN 0.430 nan 8.290 nan 0.000 0.533 61 K N 0.663 121.078 120.400 0.024 0.000 2.350 61 K HA 0.249 4.555 4.320 -0.023 0.000 0.279 61 K C 0.402 177.097 176.600 0.158 0.000 1.027 61 K CA -0.198 56.135 56.287 0.076 0.000 0.969 61 K CB 1.259 33.778 32.500 0.033 0.000 0.954 61 K HN 0.375 nan 8.250 nan 0.000 0.474 62 K N 1.536 122.016 120.400 0.134 0.000 2.248 62 K HA 0.318 4.625 4.320 -0.023 0.000 0.281 62 K C -0.204 176.347 176.600 -0.082 0.000 1.054 62 K CA -0.360 55.921 56.287 -0.010 0.000 0.903 62 K CB 0.940 33.388 32.500 -0.087 0.000 1.077 62 K HN 0.764 nan 8.250 nan 0.000 0.474 63 G N 2.574 111.107 108.800 -0.446 0.000 2.714 63 G HA2 0.486 4.433 3.960 -0.023 0.000 0.292 63 G HA3 0.486 4.433 3.960 -0.023 0.000 0.292 63 G C -1.823 172.563 174.900 -0.858 0.000 1.308 63 G CA -0.572 43.876 45.100 -1.087 0.000 0.964 63 G HN 0.517 nan 8.290 nan 0.000 0.484 64 Y N -0.926 119.096 120.300 -0.464 0.000 2.462 64 Y HA 0.523 5.059 4.550 -0.023 0.000 0.346 64 Y C 0.296 176.075 175.900 -0.202 0.000 0.976 64 Y CA -0.628 57.326 58.100 -0.244 0.000 1.044 64 Y CB 2.375 40.734 38.460 -0.169 0.000 1.230 64 Y HN 0.278 nan 8.280 nan 0.000 0.455 65 I N 4.628 125.214 120.570 0.027 0.000 2.342 65 I HA 0.332 4.488 4.170 -0.023 0.000 0.291 65 I C -0.662 175.470 176.117 0.025 0.000 1.010 65 I CA -0.004 61.297 61.300 0.002 0.000 1.308 65 I CB 0.444 38.437 38.000 -0.011 0.000 1.400 65 I HN 0.332 nan 8.210 nan 0.000 0.488 66 L N 6.141 127.370 121.223 0.011 0.000 2.350 66 L HA 0.567 4.893 4.340 -0.023 0.000 0.260 66 L C -0.757 176.115 176.870 0.004 0.000 1.015 66 L CA -1.102 53.740 54.840 0.004 0.000 0.821 66 L CB 2.290 44.344 42.059 -0.007 0.000 1.370 66 L HN 0.321 nan 8.230 nan 0.000 0.416 67 I N 2.719 123.288 120.570 -0.001 0.000 2.325 67 I HA 0.279 4.435 4.170 -0.023 0.000 0.291 67 I C -2.001 174.110 176.117 -0.011 0.000 1.019 67 I CA -2.294 59.006 61.300 0.001 0.000 1.302 67 I CB 0.666 38.667 38.000 0.001 0.000 1.401 67 I HN 0.238 nan 8.210 nan 0.000 0.485 68 P HA 0.112 nan 4.420 nan 0.000 0.268 68 P C -0.065 177.198 177.300 -0.062 0.000 1.205 68 P CA -0.162 62.920 63.100 -0.029 0.000 0.771 68 P CB 0.438 32.129 31.700 -0.013 0.000 0.858 69 S N 1.977 117.625 115.700 -0.087 0.000 2.645 69 S HA 0.154 4.610 4.470 -0.023 0.000 0.266 69 S C 1.141 175.615 174.600 -0.211 0.000 1.258 69 S CA -0.654 57.472 58.200 -0.122 0.000 0.990 69 S CB 0.249 63.385 63.200 -0.107 0.000 0.967 69 S HN 0.324 nan 8.310 nan 0.000 0.556 70 L N 0.886 121.952 121.223 -0.261 0.000 2.046 70 L HA 0.020 4.346 4.340 -0.023 0.000 0.208 70 L C 2.125 178.756 176.870 -0.399 0.000 1.077 70 L CA 1.532 56.110 54.840 -0.437 0.000 0.747 70 L CB -0.985 40.853 42.059 -0.369 0.000 0.896 70 L HN 0.868 nan 8.230 nan 0.000 0.432 71 I N -0.334 120.086 120.570 -0.250 0.000 2.163 71 I HA -0.336 3.821 4.170 -0.023 0.000 0.243 71 I C 2.109 178.123 176.117 -0.171 0.000 1.085 71 I CA 1.554 62.739 61.300 -0.193 0.000 1.347 71 I CB -0.610 37.312 38.000 -0.129 0.000 1.044 71 I HN 0.322 nan 8.210 nan 0.000 0.408 72 D N 0.681 120.992 120.400 -0.148 0.000 2.116 72 D HA -0.194 4.432 4.640 -0.023 0.000 0.193 72 D C 2.112 178.346 176.300 -0.111 0.000 0.998 72 D CA 1.229 55.166 54.000 -0.104 0.000 0.836 72 D CB -0.318 40.437 40.800 -0.076 0.000 0.951 72 D HN 0.380 nan 8.370 nan 0.000 0.449 73 E N 0.418 120.498 120.200 -0.201 0.000 2.077 73 E HA -0.105 4.231 4.350 -0.023 0.000 0.193 73 E C 2.556 179.072 176.600 -0.140 0.000 0.989 73 E CA 0.322 56.614 56.400 -0.181 0.000 0.800 73 E CB -0.211 29.192 29.700 -0.494 0.000 0.746 73 E HN 0.394 nan 8.360 nan 0.000 0.452 74 I N 0.789 121.184 120.570 -0.291 0.000 2.226 74 I HA -0.271 3.885 4.170 -0.023 0.000 0.245 74 I C 2.422 178.486 176.117 -0.090 0.000 1.100 74 I CA 0.924 62.114 61.300 -0.183 0.000 1.374 74 I CB -0.163 37.683 38.000 -0.256 0.000 1.057 74 I HN 0.096 nan 8.210 nan 0.000 0.413 75 M N -0.442 119.110 119.600 -0.081 0.000 2.200 75 M HA -0.081 4.385 4.480 -0.023 0.000 0.265 75 M C 1.204 177.507 176.300 0.006 0.000 1.066 75 M CA 1.391 56.675 55.300 -0.025 0.000 1.127 75 M CB -1.124 31.470 32.600 -0.010 0.000 1.379 75 M HN 0.228 nan 8.290 nan 0.000 0.420 76 N N 0.777 119.483 118.700 0.010 0.000 2.389 76 N HA 0.061 4.787 4.740 -0.023 0.000 0.237 76 N C -0.142 175.409 175.510 0.069 0.000 1.148 76 N CA -0.082 52.990 53.050 0.038 0.000 0.854 76 N CB 0.089 38.599 38.487 0.038 0.000 1.115 76 N HN 0.223 nan 8.380 nan 0.000 0.492 77 M N 2.067 121.708 119.600 0.068 0.000 2.435 77 M HA 0.068 4.534 4.480 -0.023 0.000 0.338 77 M C 0.529 176.877 176.300 0.081 0.000 1.628 77 M CA 0.112 55.471 55.300 0.098 0.000 1.215 77 M CB -0.148 32.499 32.600 0.077 0.000 1.905 77 M HN 0.086 nan 8.290 nan 0.000 0.457 81 T N -0.401 114.209 114.554 0.094 0.000 2.731 81 T HA 0.634 4.970 4.350 -0.023 0.000 0.300 81 T C -1.124 173.612 174.700 0.060 0.000 1.283 81 T CA 0.149 62.322 62.100 0.122 0.000 1.005 81 T CB 1.318 70.334 68.868 0.247 0.000 1.420 81 T HN 0.620 nan 8.240 nan 0.000 0.503 82 Q N 0.950 120.776 119.800 0.043 0.000 2.337 82 Q HA 0.606 4.933 4.340 -0.023 0.000 0.270 82 Q C 0.184 176.149 176.000 -0.058 0.000 1.002 82 Q CA 0.270 56.073 55.803 0.000 0.000 0.888 82 Q CB -0.542 28.197 28.738 0.003 0.000 1.222 82 Q HN 0.866 nan 8.270 nan 0.000 0.400 83 I N -2.167 118.314 120.570 -0.148 0.000 3.042 83 I HA 0.807 4.963 4.170 -0.023 0.000 0.310 83 I C -0.498 175.491 176.117 -0.213 0.000 1.117 83 I CA -1.508 59.660 61.300 -0.220 0.000 1.003 83 I CB 2.318 40.095 38.000 -0.371 0.000 1.228 83 I HN 0.309 nan 8.210 nan 0.000 0.443 84 V N 3.669 123.504 119.914 -0.131 0.000 2.455 84 V HA 0.196 4.302 4.120 -0.023 0.000 0.273 84 V C -0.428 175.571 176.094 -0.158 0.000 1.045 84 V CA 0.014 62.276 62.300 -0.062 0.000 0.976 84 V CB -0.047 31.760 31.823 -0.027 0.000 0.993 84 V HN 0.470 nan 8.190 nan 0.000 0.475 85 Y N 6.543 126.795 120.300 -0.079 0.000 2.336 85 Y HA 0.190 4.725 4.550 -0.024 0.000 0.331 85 Y C -1.032 174.782 175.900 -0.143 0.000 1.211 85 Y CA -1.525 56.508 58.100 -0.112 0.000 1.346 85 Y CB 0.266 38.647 38.460 -0.132 0.000 1.271 85 Y HN 0.469 nan 8.280 nan 0.000 0.538 86 P HA -0.271 nan 4.420 nan 0.000 0.216 86 P C 1.117 178.329 177.300 -0.148 0.000 1.154 86 P CA 2.560 65.600 63.100 -0.101 0.000 0.865 86 P CB 0.129 31.762 31.700 -0.111 0.000 0.789 87 K N -1.049 119.190 120.400 -0.268 0.000 2.152 87 K HA -0.178 4.128 4.320 -0.023 0.000 0.206 87 K C 1.249 177.720 176.600 -0.214 0.000 1.048 87 K CA 1.901 57.861 56.287 -0.545 0.000 0.933 87 K CB -0.656 31.167 32.500 -1.128 0.000 0.721 87 K HN 0.095 nan 8.250 nan 0.000 0.447 88 D N 1.015 121.370 120.400 -0.076 0.000 2.269 88 D HA -0.076 4.551 4.640 -0.023 0.000 0.220 88 D C 2.265 178.608 176.300 0.072 0.000 0.962 88 D CA 1.631 55.669 54.000 0.064 0.000 0.884 88 D CB -0.200 40.645 40.800 0.075 0.000 1.023 88 D HN 0.393 nan 8.370 nan 0.000 0.484 89 S N 1.179 116.859 115.700 -0.034 0.000 2.370 89 S HA -0.204 4.252 4.470 -0.023 0.000 0.226 89 S C 2.181 176.736 174.600 -0.075 0.000 1.033 89 S CA 1.966 60.097 58.200 -0.115 0.000 1.011 89 S CB -0.689 62.413 63.200 -0.162 0.000 0.852 89 S HN 0.260 nan 8.310 nan 0.000 0.457 90 S N 1.715 117.397 115.700 -0.031 0.000 2.356 90 S HA -0.129 4.327 4.470 -0.023 0.000 0.223 90 S C 1.630 176.259 174.600 0.047 0.000 1.032 90 S CA 1.131 59.325 58.200 -0.009 0.000 1.005 90 S CB -1.170 62.029 63.200 -0.001 0.000 0.867 90 S HN 0.529 nan 8.310 nan 0.000 0.449 91 F N 2.475 122.398 119.950 -0.044 0.000 2.102 91 F HA 0.083 4.596 4.527 -0.024 0.000 0.298 91 F C 1.985 177.777 175.800 -0.013 0.000 1.105 91 F CA 0.974 58.951 58.000 -0.038 0.000 1.239 91 F CB -0.463 38.535 39.000 -0.004 0.000 0.991 91 F HN 0.142 nan 8.300 nan 0.000 0.474 92 I N 0.239 120.832 120.570 0.039 0.000 2.226 92 I HA -0.313 3.843 4.170 -0.023 0.000 0.245 92 I C 2.667 178.733 176.117 -0.084 0.000 1.100 92 I CA 1.261 62.585 61.300 0.040 0.000 1.374 92 I CB -0.904 37.109 38.000 0.022 0.000 1.057 92 I HN 0.245 nan 8.210 nan 0.000 0.413 93 A N 0.162 122.907 122.820 -0.124 0.000 1.933 93 A HA -0.241 4.066 4.320 -0.023 0.000 0.218 93 A C 2.379 179.887 177.584 -0.126 0.000 1.175 93 A CA 1.684 53.650 52.037 -0.119 0.000 0.628 93 A CB -0.561 18.370 19.000 -0.114 0.000 0.814 93 A HN 0.434 nan 8.150 nan 0.000 0.444 94 M N -1.287 118.212 119.600 -0.168 0.000 2.156 94 M HA -0.079 4.387 4.480 -0.023 0.000 0.264 94 M C 1.980 178.119 176.300 -0.269 0.000 1.067 94 M CA 1.396 56.582 55.300 -0.189 0.000 1.131 94 M CB -0.146 32.351 32.600 -0.172 0.000 1.368 94 M HN 0.315 nan 8.290 nan 0.000 0.416 95 M N 0.088 119.418 119.600 -0.451 0.000 2.159 95 M HA -0.156 4.310 4.480 -0.023 0.000 0.263 95 M C 1.904 178.068 176.300 -0.226 0.000 1.063 95 M CA 1.470 56.445 55.300 -0.541 0.000 1.110 95 M CB -1.048 30.890 32.600 -1.103 0.000 1.374 95 M HN 0.356 nan 8.290 nan 0.000 0.411 96 L N -0.342 120.827 121.223 -0.089 0.000 2.622 96 L HA -0.107 4.219 4.340 -0.023 0.000 0.233 96 L C 0.313 177.170 176.870 -0.021 0.000 1.156 96 L CA 0.160 55.003 54.840 0.005 0.000 0.866 96 L CB -0.652 41.429 42.059 0.037 0.000 0.980 96 L HN 0.332 nan 8.230 nan 0.000 0.448 97 D N -0.122 120.240 120.400 -0.064 0.000 2.837 97 D HA -0.163 4.463 4.640 -0.023 0.000 0.230 97 D C -0.104 176.175 176.300 -0.034 0.000 1.152 97 D CA 0.246 54.215 54.000 -0.052 0.000 0.736 97 D CB -0.885 39.895 40.800 -0.034 0.000 1.084 97 D HN -0.031 nan 8.370 nan 0.000 0.429 98 V N 0.928 120.819 119.914 -0.039 0.000 2.540 98 V HA 0.203 4.309 4.120 -0.023 0.000 0.297 98 V C 1.012 177.087 176.094 -0.031 0.000 1.024 98 V CA 1.111 63.393 62.300 -0.029 0.000 1.105 98 V CB 0.782 32.583 31.823 -0.037 0.000 0.938 98 V HN 0.335 nan 8.190 nan 0.000 0.482 99 K N 2.543 122.931 120.400 -0.021 0.000 2.499 99 K HA 0.616 4.922 4.320 -0.023 0.000 0.277 99 K C -0.737 175.854 176.600 -0.015 0.000 1.025 99 K CA -1.138 55.137 56.287 -0.020 0.000 0.900 99 K CB 1.494 33.984 32.500 -0.017 0.000 1.494 99 K HN 0.296 nan 8.250 nan 0.000 0.442 100 E N 0.191 120.382 120.200 -0.015 0.000 2.652 100 E HA 0.109 4.445 4.350 -0.023 0.000 0.255 100 E C 0.905 177.501 176.600 -0.007 0.000 0.952 100 E CA 2.474 58.867 56.400 -0.012 0.000 0.947 100 E CB -0.294 29.399 29.700 -0.011 0.000 0.912 100 E HN 0.826 nan 8.360 nan 0.000 0.489 101 G N 3.785 112.581 108.800 -0.007 0.000 2.205 101 G HA2 -0.279 3.667 3.960 -0.023 0.000 0.261 101 G HA3 -0.279 3.667 3.960 -0.023 0.000 0.261 101 G C -0.071 174.836 174.900 0.011 0.000 0.980 101 G CA 0.106 45.207 45.100 0.002 0.000 0.632 101 G HN 0.639 nan 8.290 nan 0.000 0.533 102 D N 0.587 120.991 120.400 0.008 0.000 2.423 102 D HA 0.427 5.053 4.640 -0.023 0.000 0.238 102 D C 1.029 177.352 176.300 0.038 0.000 1.142 102 D CA 0.263 54.276 54.000 0.022 0.000 0.884 102 D CB 0.396 41.205 40.800 0.014 0.000 1.199 102 D HN 0.404 nan 8.370 nan 0.000 0.438 103 R N 1.842 122.394 120.500 0.086 0.000 2.255 103 R HA 0.484 4.810 4.340 -0.023 0.000 0.326 103 R C -0.465 175.938 176.300 0.172 0.000 0.986 103 R CA -0.640 55.571 56.100 0.184 0.000 0.847 103 R CB 1.274 31.752 30.300 0.296 0.000 1.111 103 R HN 0.304 nan 8.270 nan 0.000 0.452 104 I N 4.611 125.285 120.570 0.172 0.000 2.582 104 I HA 0.381 4.537 4.170 -0.023 0.000 0.292 104 I C -0.008 176.230 176.117 0.201 0.000 1.066 104 I CA -0.822 60.553 61.300 0.125 0.000 1.053 104 I CB 1.981 40.009 38.000 0.047 0.000 1.241 104 I HN 0.572 nan 8.210 nan 0.000 0.421 105 I N 4.333 124.975 120.570 0.119 0.000 2.385 105 I HA 0.263 4.419 4.170 -0.023 0.000 0.294 105 I C -0.533 175.624 176.117 0.066 0.000 0.988 105 I CA -0.203 61.145 61.300 0.081 0.000 1.265 105 I CB 1.640 39.480 38.000 -0.267 0.000 1.388 105 I HN 0.492 nan 8.210 nan 0.000 0.480 106 D N 3.947 124.435 120.400 0.147 0.000 2.757 106 D HA 0.519 5.146 4.640 -0.023 0.000 0.249 106 D C -1.034 175.375 176.300 0.182 0.000 1.168 106 D CA -0.112 53.990 54.000 0.170 0.000 0.870 106 D CB 1.753 42.651 40.800 0.164 0.000 1.411 106 D HN 0.442 nan 8.370 nan 0.000 0.525 107 T N 1.924 116.544 114.554 0.109 0.000 3.012 107 T HA 0.620 4.956 4.350 -0.023 0.000 0.330 107 T C 0.222 174.894 174.700 -0.046 0.000 1.321 107 T CA -0.251 61.902 62.100 0.088 0.000 1.067 107 T CB 0.882 69.844 68.868 0.157 0.000 1.235 107 T HN 0.410 nan 8.240 nan 0.000 0.479 108 G N 1.334 110.093 108.800 -0.067 0.000 2.583 108 G HA2 0.440 4.386 3.960 -0.023 0.000 0.275 108 G HA3 0.440 4.386 3.960 -0.023 0.000 0.275 108 G C 0.842 175.759 174.900 0.028 0.000 1.342 108 G CA 0.156 45.243 45.100 -0.021 0.000 1.030 108 G HN 0.703 nan 8.290 nan 0.000 0.520 109 V N -0.061 119.866 119.914 0.021 0.000 3.219 109 V HA 0.368 4.474 4.120 -0.023 0.000 0.240 109 V C 2.048 178.156 176.094 0.022 0.000 1.222 109 V CA 1.345 63.676 62.300 0.053 0.000 1.181 109 V CB -0.723 31.146 31.823 0.077 0.000 0.941 109 V HN 1.605 nan 8.190 nan 0.000 0.471 110 G N 1.689 110.458 108.800 -0.052 0.000 2.583 110 G HA2 -0.405 3.541 3.960 -0.023 0.000 0.292 110 G HA3 -0.405 3.541 3.960 -0.023 0.000 0.292 110 G C 1.208 176.235 174.900 0.212 0.000 1.203 110 G CA 1.338 46.379 45.100 -0.098 0.000 0.987 110 G HN 1.080 nan 8.290 nan 0.000 0.554 111 S N 0.677 116.487 115.700 0.184 0.000 2.515 111 S HA 0.348 4.804 4.470 -0.023 0.000 0.231 111 S C 2.378 177.049 174.600 0.119 0.000 0.987 111 S CA 1.539 59.843 58.200 0.173 0.000 0.936 111 S CB -0.040 63.258 63.200 0.164 0.000 0.766 111 S HN 2.867 nan 8.310 nan 0.000 0.528 112 G N 0.312 109.183 108.800 0.119 0.000 2.157 112 G HA2 -0.189 3.757 3.960 -0.023 0.000 0.248 112 G HA3 -0.189 3.757 3.960 -0.023 0.000 0.248 112 G C 0.926 175.971 174.900 0.241 0.000 0.979 112 G CA 0.288 45.467 45.100 0.131 0.000 0.650 112 G HN 1.114 nan 8.290 nan 0.000 0.529 113 A N -0.386 122.556 122.820 0.203 0.000 1.858 113 A HA 0.187 4.493 4.320 -0.023 0.000 0.216 113 A C 2.273 179.868 177.584 0.019 0.000 1.190 113 A CA 2.760 54.876 52.037 0.133 0.000 0.617 113 A CB -0.361 18.643 19.000 0.006 0.000 0.827 113 A HN 1.273 nan 8.150 nan 0.000 0.443 114 M N -0.518 119.066 119.600 -0.026 0.000 2.132 114 M HA -0.104 4.362 4.480 -0.023 0.000 0.263 114 M C 2.159 178.414 176.300 -0.076 0.000 1.065 114 M CA 1.864 57.092 55.300 -0.121 0.000 1.122 114 M CB -1.063 31.413 32.600 -0.207 0.000 1.365 114 M HN 0.493 nan 8.290 nan 0.000 0.411 115 C N 0.318 119.625 119.300 0.011 0.000 2.385 115 C HA -0.179 4.268 4.460 -0.023 0.000 0.275 115 C C 2.847 177.862 174.990 0.042 0.000 1.207 115 C CA 1.532 60.572 59.018 0.035 0.000 1.760 115 C CB -1.622 26.157 27.740 0.064 0.000 2.051 115 C HN 0.711 nan 8.230 nan 0.000 0.467 116 A N -0.523 122.361 122.820 0.106 0.000 1.902 116 A HA -0.087 4.219 4.320 -0.023 0.000 0.217 116 A C 2.317 179.910 177.584 0.014 0.000 1.181 116 A CA 2.279 54.392 52.037 0.127 0.000 0.623 116 A CB -0.826 18.330 19.000 0.261 0.000 0.818 116 A HN 0.472 nan 8.150 nan 0.000 0.443 117 V N 0.146 120.034 119.914 -0.044 0.000 2.295 117 V HA -0.267 3.839 4.120 -0.023 0.000 0.246 117 V C 2.573 178.623 176.094 -0.073 0.000 1.049 117 V CA 2.002 64.253 62.300 -0.081 0.000 1.024 117 V CB -0.792 30.958 31.823 -0.122 0.000 0.648 117 V HN 0.573 nan 8.190 nan 0.000 0.447 118 L N 0.053 121.231 121.223 -0.076 0.000 2.046 118 L HA -0.154 4.172 4.340 -0.023 0.000 0.208 118 L C 2.760 179.603 176.870 -0.045 0.000 1.077 118 L CA 1.569 56.370 54.840 -0.066 0.000 0.747 118 L CB -0.866 41.156 42.059 -0.060 0.000 0.896 118 L HN 0.358 nan 8.230 nan 0.000 0.432 119 A N 0.112 122.914 122.820 -0.030 0.000 1.908 119 A HA -0.220 4.086 4.320 -0.023 0.000 0.218 119 A C 2.408 179.978 177.584 -0.024 0.000 1.181 119 A CA 1.566 53.587 52.037 -0.026 0.000 0.627 119 A CB -0.509 18.490 19.000 -0.002 0.000 0.818 119 A HN 0.311 nan 8.150 nan 0.000 0.445 120 R N -0.737 119.751 120.500 -0.021 0.000 2.091 120 R HA -0.117 4.209 4.340 -0.023 0.000 0.238 120 R C 2.421 178.701 176.300 -0.032 0.000 1.136 120 R CA 1.289 57.374 56.100 -0.025 0.000 0.959 120 R CB -0.444 29.836 30.300 -0.033 0.000 0.856 120 R HN 0.526 nan 8.270 nan 0.000 0.437 121 A N 0.855 123.652 122.820 -0.039 0.000 2.014 121 A HA -0.083 4.223 4.320 -0.023 0.000 0.218 121 A C 2.202 179.766 177.584 -0.034 0.000 1.163 121 A CA 1.334 53.347 52.037 -0.040 0.000 0.652 121 A CB -0.349 18.622 19.000 -0.049 0.000 0.808 121 A HN 0.274 nan 8.150 nan 0.000 0.449 122 V N -3.128 116.765 119.914 -0.035 0.000 3.217 122 V HA 0.436 4.542 4.120 -0.023 0.000 0.264 122 V C 1.241 177.318 176.094 -0.029 0.000 1.135 122 V CA 0.380 62.661 62.300 -0.033 0.000 1.142 122 V CB -1.751 30.046 31.823 -0.045 0.000 0.754 122 V HN 1.631 nan 8.190 nan 0.000 0.484 123 G N 1.094 109.878 108.800 -0.027 0.000 2.796 123 G HA2 -0.245 3.701 3.960 -0.023 0.000 0.226 123 G HA3 -0.245 3.701 3.960 -0.023 0.000 0.226 123 G C 0.642 175.528 174.900 -0.024 0.000 1.381 123 G CA 0.621 45.708 45.100 -0.022 0.000 0.867 123 G HN 1.510 nan 8.290 nan 0.000 0.552 124 S N -1.180 114.509 115.700 -0.019 0.000 2.447 124 S HA -0.004 4.452 4.470 -0.023 0.000 0.233 124 S C 2.346 176.933 174.600 -0.020 0.000 1.006 124 S CA 2.050 60.239 58.200 -0.019 0.000 0.957 124 S CB -0.253 62.940 63.200 -0.013 0.000 0.773 124 S HN 2.228 nan 8.310 nan 0.000 0.507 125 S N 0.449 116.139 115.700 -0.017 0.000 2.524 125 S HA 0.425 4.881 4.470 -0.023 0.000 0.216 125 S C 1.035 175.627 174.600 -0.015 0.000 0.987 125 S CA -0.060 58.132 58.200 -0.012 0.000 0.909 125 S CB -0.362 62.835 63.200 -0.005 0.000 0.781 125 S HN 0.642 nan 8.310 nan 0.000 0.521 126 G N 0.577 109.361 108.800 -0.027 0.000 2.532 126 G HA2 0.636 4.582 3.960 -0.023 0.000 0.291 126 G HA3 0.636 4.582 3.960 -0.023 0.000 0.291 126 G C -1.060 173.788 174.900 -0.087 0.000 1.349 126 G CA -0.751 44.327 45.100 -0.036 0.000 1.038 126 G HN 0.352 nan 8.290 nan 0.000 0.518 127 K N -1.458 118.856 120.400 -0.142 0.000 2.557 127 K HA 0.482 4.788 4.320 -0.023 0.000 0.261 127 K C -1.379 174.964 176.600 -0.430 0.000 0.932 127 K CA -0.510 55.575 56.287 -0.336 0.000 0.829 127 K CB 2.083 34.273 32.500 -0.517 0.000 1.358 127 K HN 0.318 nan 8.250 nan 0.000 0.430 128 V N 4.805 124.466 119.914 -0.422 0.000 2.370 128 V HA 0.509 4.615 4.120 -0.023 0.000 0.283 128 V C -0.770 175.063 176.094 -0.434 0.000 1.023 128 V CA -0.574 61.546 62.300 -0.300 0.000 0.857 128 V CB 0.668 32.420 31.823 -0.118 0.000 0.985 128 V HN 0.569 nan 8.190 nan 0.000 0.443 129 F N 3.513 123.496 119.950 0.055 0.000 2.350 129 F HA 0.647 5.160 4.527 -0.023 0.000 0.365 129 F C 0.690 176.570 175.800 0.133 0.000 1.122 129 F CA -0.475 57.565 58.000 0.067 0.000 1.139 129 F CB 1.075 40.166 39.000 0.151 0.000 1.220 129 F HN 0.515 nan 8.300 nan 0.000 0.499 130 A N 4.354 127.261 122.820 0.144 0.000 2.273 130 A HA 0.562 4.868 4.320 -0.023 0.000 0.320 130 A C -1.380 176.278 177.584 0.125 0.000 1.358 130 A CA -0.474 51.657 52.037 0.157 0.000 0.910 130 A CB -0.277 18.764 19.000 0.069 0.000 1.159 130 A HN 0.593 nan 8.150 nan 0.000 0.526 131 Y N 1.255 121.637 120.300 0.136 0.000 2.350 131 Y HA 0.494 5.031 4.550 -0.022 0.000 0.340 131 Y C 0.518 176.460 175.900 0.071 0.000 1.006 131 Y CA -0.023 58.154 58.100 0.129 0.000 1.166 131 Y CB 1.427 40.009 38.460 0.202 0.000 1.168 131 Y HN 0.731 nan 8.280 nan 0.000 0.502 132 E N 2.987 123.280 120.200 0.156 0.000 2.528 132 E HA 0.186 4.522 4.350 -0.023 0.000 0.277 132 E C -0.031 176.624 176.600 0.090 0.000 0.980 132 E CA -0.658 55.806 56.400 0.106 0.000 0.796 132 E CB 0.560 30.318 29.700 0.097 0.000 1.427 132 E HN 0.626 nan 8.360 nan 0.000 0.394 133 K N 2.826 123.275 120.400 0.081 0.000 2.365 133 K HA 0.073 4.380 4.320 -0.023 0.000 0.199 133 K C 0.162 176.808 176.600 0.077 0.000 1.045 133 K CA 0.375 56.703 56.287 0.069 0.000 0.962 133 K CB 0.175 32.706 32.500 0.052 0.000 0.759 133 K HN 0.158 nan 8.250 nan 0.000 0.469 134 R N 2.220 122.787 120.500 0.111 0.000 2.272 134 R HA 0.041 4.367 4.340 -0.023 0.000 0.334 134 R C 0.734 177.122 176.300 0.147 0.000 1.117 134 R CA -0.130 56.069 56.100 0.165 0.000 0.966 134 R CB 0.814 31.303 30.300 0.315 0.000 1.049 134 R HN 0.359 nan 8.270 nan 0.000 0.477 135 E N 3.480 123.725 120.200 0.076 0.000 2.097 135 E HA -0.293 4.043 4.350 -0.023 0.000 0.196 135 E C 1.424 178.024 176.600 -0.001 0.000 1.000 135 E CA 1.801 58.220 56.400 0.033 0.000 0.804 135 E CB 0.306 30.012 29.700 0.010 0.000 0.740 135 E HN 0.636 nan 8.360 nan 0.000 0.454 136 E N 0.156 120.329 120.200 -0.045 0.000 2.110 136 E HA -0.212 4.124 4.350 -0.023 0.000 0.193 136 E C 1.882 178.322 176.600 -0.268 0.000 0.988 136 E CA 1.205 57.491 56.400 -0.190 0.000 0.804 136 E CB -0.733 28.788 29.700 -0.299 0.000 0.745 136 E HN 0.400 nan 8.360 nan 0.000 0.458 137 F N 1.775 121.719 119.950 -0.010 0.000 2.293 137 F HA 0.185 4.699 4.527 -0.022 0.000 0.297 137 F C 2.798 178.585 175.800 -0.020 0.000 1.089 137 F CA 0.829 58.822 58.000 -0.012 0.000 1.377 137 F CB -0.598 38.402 39.000 -0.001 0.000 1.051 137 F HN 0.108 nan 8.300 nan 0.000 0.511 138 A N 0.322 123.224 122.820 0.138 0.000 1.908 138 A HA -0.222 4.084 4.320 -0.023 0.000 0.218 138 A C 2.236 179.824 177.584 0.007 0.000 1.181 138 A CA 1.796 53.870 52.037 0.062 0.000 0.627 138 A CB -0.560 18.465 19.000 0.041 0.000 0.818 138 A HN 0.329 nan 8.150 nan 0.000 0.445 139 K N -1.139 119.249 120.400 -0.021 0.000 2.116 139 K HA 0.008 4.314 4.320 -0.023 0.000 0.203 139 K C 1.913 178.467 176.600 -0.077 0.000 1.052 139 K CA 0.981 57.235 56.287 -0.054 0.000 0.952 139 K CB -0.300 32.163 32.500 -0.062 0.000 0.729 139 K HN 0.382 nan 8.250 nan 0.000 0.446 140 L N 1.541 122.715 121.223 -0.081 0.000 2.017 140 L HA -0.133 4.193 4.340 -0.023 0.000 0.208 140 L C 2.227 179.034 176.870 -0.104 0.000 1.073 140 L CA 1.883 56.668 54.840 -0.092 0.000 0.745 140 L CB -0.794 41.218 42.059 -0.079 0.000 0.894 140 L HN 0.110 nan 8.230 nan 0.000 0.432 141 A N -0.853 121.939 122.820 -0.046 0.000 1.902 141 A HA -0.279 4.027 4.320 -0.023 0.000 0.217 141 A C 2.331 179.829 177.584 -0.143 0.000 1.181 141 A CA 1.821 53.810 52.037 -0.080 0.000 0.623 141 A CB -0.792 18.211 19.000 0.005 0.000 0.818 141 A HN 0.650 nan 8.150 nan 0.000 0.443 142 E N -0.368 119.770 120.200 -0.104 0.000 2.058 142 E HA -0.197 4.139 4.350 -0.023 0.000 0.194 142 E C 2.223 178.724 176.600 -0.165 0.000 0.997 142 E CA 1.433 57.766 56.400 -0.111 0.000 0.801 142 E CB -0.202 29.452 29.700 -0.076 0.000 0.746 142 E HN 0.561 nan 8.360 nan 0.000 0.450 143 S N 0.220 115.814 115.700 -0.176 0.000 2.348 143 S HA -0.162 4.294 4.470 -0.023 0.000 0.221 143 S C 1.796 176.184 174.600 -0.352 0.000 1.033 143 S CA 1.493 59.570 58.200 -0.205 0.000 1.010 143 S CB -0.353 62.748 63.200 -0.165 0.000 0.891 143 S HN 0.308 nan 8.310 nan 0.000 0.442 144 N N 1.581 119.976 118.700 -0.508 0.000 2.043 144 N HA -0.031 4.695 4.740 -0.023 0.000 0.193 144 N C 1.823 176.587 175.510 -1.243 0.000 1.037 144 N CA 1.478 53.868 53.050 -1.101 0.000 0.851 144 N CB -0.868 36.853 38.487 -1.275 0.000 1.027 144 N HN 0.394 nan 8.380 nan 0.000 0.422 145 L N 0.601 121.431 121.223 -0.655 0.000 2.079 145 L HA -0.163 4.163 4.340 -0.023 0.000 0.210 145 L C 2.208 178.970 176.870 -0.180 0.000 1.081 145 L CA 1.100 55.773 54.840 -0.278 0.000 0.752 145 L CB -0.746 41.244 42.059 -0.114 0.000 0.896 145 L HN 0.183 nan 8.230 nan 0.000 0.433 146 T N -0.555 113.873 114.554 -0.210 0.000 2.737 146 T HA -0.178 4.159 4.350 -0.023 0.000 0.265 146 T C 1.899 176.540 174.700 -0.099 0.000 1.038 146 T CA 1.221 63.248 62.100 -0.122 0.000 1.144 146 T CB -0.083 68.716 68.868 -0.113 0.000 0.866 146 T HN 0.282 nan 8.240 nan 0.000 0.434 147 K N -0.038 120.249 120.400 -0.188 0.000 2.152 147 K HA -0.104 4.202 4.320 -0.023 0.000 0.206 147 K C 1.641 178.301 176.600 0.101 0.000 1.048 147 K CA 1.166 57.396 56.287 -0.094 0.000 0.933 147 K CB -0.051 32.340 32.500 -0.182 0.000 0.721 147 K HN 0.421 nan 8.250 nan 0.000 0.447 148 W N 0.197 121.492 121.300 -0.009 0.000 3.290 148 W HA 0.258 4.904 4.660 -0.024 0.000 0.287 148 W C 0.877 177.387 176.519 -0.015 0.000 1.288 148 W CA 0.372 57.709 57.345 -0.013 0.000 1.725 148 W CB -0.628 28.821 29.460 -0.018 0.000 1.103 148 W HN 0.287 nan 8.180 nan 0.000 0.670 149 G N 0.935 109.828 108.800 0.154 0.000 2.176 149 G HA2 -0.306 3.640 3.960 -0.023 0.000 0.252 149 G HA3 -0.306 3.640 3.960 -0.023 0.000 0.252 149 G C 0.510 175.450 174.900 0.067 0.000 1.024 149 G CA 0.432 45.583 45.100 0.085 0.000 0.755 149 G HN 0.359 nan 8.290 nan 0.000 0.507 150 L N -1.070 120.197 121.223 0.073 0.000 2.966 150 L HA 0.391 4.718 4.340 -0.023 0.000 0.262 150 L C 2.255 179.130 176.870 0.008 0.000 1.165 150 L CA -0.160 54.710 54.840 0.051 0.000 0.978 150 L CB 0.098 42.218 42.059 0.101 0.000 1.337 150 L HN 0.220 nan 8.230 nan 0.000 0.563 151 I N 1.126 121.689 120.570 -0.011 0.000 2.361 151 I HA -0.229 3.927 4.170 -0.023 0.000 0.251 151 I C 2.005 178.098 176.117 -0.040 0.000 1.133 151 I CA 1.701 62.979 61.300 -0.037 0.000 1.413 151 I CB 0.081 38.050 38.000 -0.051 0.000 1.073 151 I HN 0.166 nan 8.210 nan 0.000 0.424 152 E N 0.277 120.459 120.200 -0.031 0.000 2.333 152 E HA -0.154 4.182 4.350 -0.023 0.000 0.198 152 E C 1.884 178.453 176.600 -0.052 0.000 1.007 152 E CA 0.882 57.261 56.400 -0.035 0.000 0.845 152 E CB -0.193 29.493 29.700 -0.024 0.000 0.766 152 E HN 0.491 nan 8.360 nan 0.000 0.507 153 R N -0.188 120.278 120.500 -0.057 0.000 2.334 153 R HA 0.202 4.528 4.340 -0.023 0.000 0.216 153 R C -0.500 175.722 176.300 -0.130 0.000 0.905 153 R CA 0.020 56.070 56.100 -0.084 0.000 1.064 153 R CB 0.951 31.215 30.300 -0.060 0.000 1.046 153 R HN -0.072 nan 8.270 nan 0.000 0.508 154 V N 0.877 120.722 119.914 -0.115 0.000 2.577 154 V HA 0.211 4.318 4.120 -0.023 0.000 0.303 154 V C -0.262 175.758 176.094 -0.123 0.000 1.042 154 V CA -0.755 61.466 62.300 -0.131 0.000 0.872 154 V CB 2.117 33.896 31.823 -0.072 0.000 0.998 154 V HN -0.019 nan 8.190 nan 0.000 0.423 155 T N 6.316 120.773 114.554 -0.161 0.000 2.832 155 T HA 0.533 4.870 4.350 -0.023 0.000 0.313 155 T C 0.037 174.702 174.700 -0.059 0.000 1.035 155 T CA 0.006 62.055 62.100 -0.084 0.000 0.950 155 T CB -0.006 68.843 68.868 -0.032 0.000 0.984 155 T HN 0.398 nan 8.240 nan 0.000 0.486 156 I N 3.993 124.530 120.570 -0.054 0.000 2.396 156 I HA 0.230 4.386 4.170 -0.023 0.000 0.289 156 I C 0.547 176.617 176.117 -0.079 0.000 1.056 156 I CA -0.180 61.089 61.300 -0.052 0.000 1.365 156 I CB 0.512 38.493 38.000 -0.032 0.000 1.407 156 I HN 0.284 nan 8.210 nan 0.000 0.509 157 K N 5.951 126.261 120.400 -0.149 0.000 2.394 157 K HA 0.420 4.726 4.320 -0.023 0.000 0.260 157 K C -0.878 175.657 176.600 -0.107 0.000 0.967 157 K CA -0.686 55.479 56.287 -0.205 0.000 0.855 157 K CB 2.240 34.428 32.500 -0.520 0.000 1.101 157 K HN 0.302 nan 8.250 nan 0.000 0.433 158 V N 5.267 125.157 119.914 -0.040 0.000 2.223 158 V HA 0.198 4.305 4.120 -0.023 0.000 0.249 158 V C 0.010 176.122 176.094 0.029 0.000 1.233 158 V CA -0.222 62.084 62.300 0.010 0.000 1.131 158 V CB -0.783 31.048 31.823 0.013 0.000 1.298 158 V HN 0.591 nan 8.190 nan 0.000 0.498 159 R N 1.745 122.287 120.500 0.070 0.000 2.604 159 R HA 0.355 4.681 4.340 -0.023 0.000 0.281 159 R C -1.131 175.259 176.300 0.149 0.000 1.020 159 R CA -0.824 55.347 56.100 0.118 0.000 0.899 159 R CB 2.315 32.720 30.300 0.174 0.000 1.205 159 R HN 0.466 nan 8.270 nan 0.000 0.450 160 D N 2.879 123.329 120.400 0.084 0.000 2.348 160 D HA 0.094 4.720 4.640 -0.023 0.000 0.253 160 D C 1.363 177.651 176.300 -0.020 0.000 1.161 160 D CA -0.285 53.737 54.000 0.037 0.000 0.876 160 D CB 0.969 41.786 40.800 0.029 0.000 1.160 160 D HN 0.587 nan 8.370 nan 0.000 0.459 161 I N 0.544 121.042 120.570 -0.121 0.000 3.564 161 I HA -0.018 4.138 4.170 -0.023 0.000 0.294 161 I C 1.384 177.373 176.117 -0.213 0.000 1.289 161 I CA -0.164 60.918 61.300 -0.364 0.000 1.325 161 I CB 0.067 37.720 38.000 -0.579 0.000 1.039 161 I HN 0.019 nan 8.210 nan 0.000 0.474 162 S N 1.608 117.313 115.700 0.009 0.000 2.419 162 S HA -0.162 4.294 4.470 -0.023 0.000 0.233 162 S C 2.033 176.614 174.600 -0.032 0.000 1.016 162 S CA 1.822 60.064 58.200 0.070 0.000 0.974 162 S CB -0.414 62.831 63.200 0.075 0.000 0.786 162 S HN 0.830 nan 8.310 nan 0.000 0.492 163 E N 0.879 121.039 120.200 -0.066 0.000 2.476 163 E HA 0.458 4.794 4.350 -0.023 0.000 0.191 163 E C 0.816 177.349 176.600 -0.112 0.000 1.064 163 E CA 0.387 56.748 56.400 -0.064 0.000 0.866 163 E CB -1.071 28.610 29.700 -0.032 0.000 0.952 163 E HN 0.711 nan 8.360 nan 0.000 0.492 164 G N -0.845 107.810 108.800 -0.242 0.000 2.746 164 G HA2 0.001 3.948 3.960 -0.023 0.000 0.685 164 G HA3 0.001 3.948 3.960 -0.023 0.000 0.685 164 G C -0.289 174.326 174.900 -0.475 0.000 1.350 164 G CA -0.498 44.397 45.100 -0.341 0.000 0.837 164 G HN 0.504 nan 8.290 nan 0.000 0.564 165 F N 0.213 120.094 119.950 -0.115 0.000 2.371 165 F HA 0.414 4.927 4.527 -0.023 0.000 0.329 165 F C 1.526 177.314 175.800 -0.019 0.000 1.107 165 F CA -0.301 57.595 58.000 -0.174 0.000 1.137 165 F CB 1.049 39.895 39.000 -0.258 0.000 1.214 165 F HN 0.406 nan 8.300 nan 0.000 0.536 166 D N 0.498 121.054 120.400 0.260 0.000 2.224 166 D HA -0.048 4.578 4.640 -0.023 0.000 0.205 166 D C 0.257 176.578 176.300 0.035 0.000 0.965 166 D CA 1.073 55.150 54.000 0.128 0.000 0.852 166 D CB -0.066 40.803 40.800 0.116 0.000 0.947 166 D HN 0.497 nan 8.370 nan 0.000 0.494 167 E N 0.840 121.039 120.200 -0.002 0.000 2.301 167 E HA 0.275 4.611 4.350 -0.023 0.000 0.275 167 E C 0.232 176.797 176.600 -0.059 0.000 1.030 167 E CA -0.295 56.020 56.400 -0.140 0.000 0.852 167 E CB 1.169 30.649 29.700 -0.366 0.000 1.060 167 E HN -0.198 nan 8.360 nan 0.000 0.401 168 K N 1.507 121.867 120.400 -0.067 0.000 2.350 168 K HA 0.290 4.596 4.320 -0.023 0.000 0.241 168 K C -0.664 175.900 176.600 -0.059 0.000 0.994 168 K CA -0.740 55.517 56.287 -0.051 0.000 0.839 168 K CB 1.283 33.761 32.500 -0.037 0.000 1.244 168 K HN 0.449 nan 8.250 nan 0.000 0.443 169 D N 0.219 120.577 120.400 -0.070 0.000 2.837 169 D HA -0.147 4.479 4.640 -0.023 0.000 0.230 169 D C 0.353 176.631 176.300 -0.037 0.000 1.152 169 D CA 0.849 54.811 54.000 -0.064 0.000 0.736 169 D CB -1.589 39.183 40.800 -0.047 0.000 1.084 169 D HN 0.400 nan 8.370 nan 0.000 0.429 170 V N -2.610 117.282 119.914 -0.037 0.000 2.924 170 V HA 0.135 4.242 4.120 -0.023 0.000 0.305 170 V C 1.417 177.518 176.094 0.011 0.000 1.073 170 V CA 0.066 62.370 62.300 0.007 0.000 1.098 170 V CB 1.330 33.162 31.823 0.015 0.000 1.000 170 V HN -0.090 nan 8.190 nan 0.000 0.484 171 D N 2.408 122.831 120.400 0.037 0.000 2.149 171 D HA 0.235 4.861 4.640 -0.023 0.000 0.201 171 D C 0.704 177.030 176.300 0.043 0.000 0.972 171 D CA 2.002 56.022 54.000 0.032 0.000 0.835 171 D CB 0.623 41.444 40.800 0.034 0.000 0.966 171 D HN 0.963 nan 8.370 nan 0.000 0.476 172 A N -0.070 122.782 122.820 0.053 0.000 2.610 172 A HA 0.656 4.963 4.320 -0.023 0.000 0.291 172 A C -1.895 175.726 177.584 0.061 0.000 1.086 172 A CA -0.585 51.494 52.037 0.071 0.000 0.677 172 A CB 1.649 20.688 19.000 0.064 0.000 1.278 172 A HN 0.104 nan 8.150 nan 0.000 0.414 173 L N 0.525 121.792 121.223 0.072 0.000 2.493 173 L HA 0.782 5.108 4.340 -0.023 0.000 0.265 173 L C -2.011 174.854 176.870 -0.008 0.000 0.954 173 L CA -0.551 54.304 54.840 0.026 0.000 0.844 173 L CB 1.748 43.823 42.059 0.027 0.000 1.302 173 L HN 0.813 nan 8.230 nan 0.000 0.405 174 F N 5.720 125.573 119.950 -0.162 0.000 2.482 174 F HA 0.690 5.205 4.527 -0.021 0.000 0.331 174 F C -1.513 174.175 175.800 -0.187 0.000 1.115 174 F CA -0.738 57.125 58.000 -0.228 0.000 0.955 174 F CB 1.761 40.674 39.000 -0.145 0.000 1.136 174 F HN 0.363 nan 8.300 nan 0.000 0.452 175 L N 6.224 126.798 121.223 -1.082 0.000 2.356 175 L HA 0.533 4.859 4.340 -0.023 0.000 0.277 175 L C -1.697 174.619 176.870 -0.923 0.000 0.996 175 L CA -0.090 54.335 54.840 -0.693 0.000 0.822 175 L CB 1.462 43.329 42.059 -0.319 0.000 1.256 175 L HN 0.629 nan 8.230 nan 0.000 0.413 176 D N 4.478 124.547 120.400 -0.552 0.000 2.336 176 D HA 0.513 5.139 4.640 -0.023 0.000 0.248 176 D C -1.427 174.745 176.300 -0.213 0.000 1.326 176 D CA 0.004 53.784 54.000 -0.367 0.000 0.973 176 D CB 1.285 41.964 40.800 -0.202 0.000 1.255 176 D HN 0.413 nan 8.370 nan 0.000 0.558 177 V N 1.417 121.213 119.914 -0.196 0.000 3.159 177 V HA 0.673 4.780 4.120 -0.023 0.000 0.308 177 V C -2.157 173.849 176.094 -0.147 0.000 1.190 177 V CA -1.800 60.393 62.300 -0.178 0.000 1.037 177 V CB 1.666 33.346 31.823 -0.238 0.000 1.060 177 V HN 0.053 nan 8.190 nan 0.000 0.437 178 P HA 0.037 nan 4.420 nan 0.000 0.220 178 P C -0.105 177.046 177.300 -0.248 0.000 1.148 178 P CA 1.575 64.617 63.100 -0.098 0.000 0.803 178 P CB -0.037 31.636 31.700 -0.045 0.000 0.782 179 D N -3.051 117.080 120.400 -0.448 0.000 2.772 179 D HA 0.091 4.717 4.640 -0.023 0.000 0.326 179 D C -2.134 173.495 176.300 -1.120 0.000 1.207 179 D CA -1.808 51.467 54.000 -1.210 0.000 0.777 179 D CB 0.249 40.572 40.800 -0.794 0.000 1.169 179 D HN 0.092 nan 8.370 nan 0.000 0.506 180 P HA -0.163 nan 4.420 nan 0.000 0.218 180 P C 1.485 178.721 177.300 -0.107 0.000 1.148 180 P CA 1.011 63.998 63.100 -0.187 0.000 0.822 180 P CB -0.263 31.428 31.700 -0.016 0.000 0.784 181 W N 0.910 122.256 121.300 0.076 0.000 2.364 181 W HA -0.065 4.588 4.660 -0.010 0.000 0.281 181 W C 1.269 177.756 176.519 -0.053 0.000 1.219 181 W CA 0.730 58.082 57.345 0.012 0.000 1.220 181 W CB -2.348 27.106 29.460 -0.009 0.000 1.127 181 W HN -0.140 nan 8.180 nan 0.000 0.556 182 N N -0.366 118.084 118.700 -0.416 0.000 2.515 182 N HA -0.063 4.663 4.740 -0.023 0.000 0.185 182 N C 0.196 175.268 175.510 -0.730 0.000 1.109 182 N CA 0.888 53.626 53.050 -0.521 0.000 0.903 182 N CB -0.384 37.653 38.487 -0.750 0.000 0.969 182 N HN 0.406 nan 8.380 nan 0.000 0.450 183 Y N -0.845 119.420 120.300 -0.059 0.000 2.527 183 Y HA 0.292 4.830 4.550 -0.019 0.000 0.247 183 Y C 1.657 177.610 175.900 0.088 0.000 1.138 183 Y CA -0.512 57.588 58.100 -0.001 0.000 1.228 183 Y CB 0.521 38.975 38.460 -0.010 0.000 1.252 183 Y HN -0.106 nan 8.280 nan 0.000 0.531 184 I N 0.424 121.094 120.570 0.166 0.000 2.286 184 I HA -0.252 3.904 4.170 -0.023 0.000 0.248 184 I C 1.473 177.720 176.117 0.217 0.000 1.115 184 I CA 1.385 62.765 61.300 0.134 0.000 1.392 184 I CB -0.844 37.175 38.000 0.032 0.000 1.065 184 I HN 0.246 nan 8.210 nan 0.000 0.418 185 D N 1.201 121.694 120.400 0.156 0.000 2.104 185 D HA -0.171 4.455 4.640 -0.023 0.000 0.194 185 D C 2.154 178.605 176.300 0.251 0.000 0.994 185 D CA 1.137 55.231 54.000 0.156 0.000 0.830 185 D CB -0.129 40.703 40.800 0.053 0.000 0.959 185 D HN 0.164 nan 8.370 nan 0.000 0.452 186 K N 0.387 120.922 120.400 0.225 0.000 2.097 186 K HA -0.040 4.266 4.320 -0.023 0.000 0.206 186 K C 2.373 179.242 176.600 0.448 0.000 1.049 186 K CA 0.330 56.770 56.287 0.255 0.000 0.933 186 K CB -0.998 31.563 32.500 0.100 0.000 0.717 186 K HN 0.255 nan 8.250 nan 0.000 0.442 187 C N -0.281 119.313 119.300 0.490 0.000 2.432 187 C HA -0.131 4.315 4.460 -0.023 0.000 0.277 187 C C 2.436 177.638 174.990 0.353 0.000 1.249 187 C CA 0.168 59.448 59.018 0.437 0.000 1.725 187 C CB -1.150 26.861 27.740 0.452 0.000 2.028 187 C HN 0.654 nan 8.230 nan 0.000 0.477 188 W N 1.727 123.147 121.300 0.200 0.000 2.318 188 W HA -0.189 4.459 4.660 -0.020 0.000 0.313 188 W C 2.341 178.866 176.519 0.010 0.000 1.221 188 W CA 1.971 59.337 57.345 0.036 0.000 1.266 188 W CB -0.314 29.062 29.460 -0.139 0.000 1.150 188 W HN 0.412 nan 8.180 nan 0.000 0.496 189 E N -0.408 119.995 120.200 0.338 0.000 2.153 189 E HA -0.202 4.134 4.350 -0.023 0.000 0.194 189 E C 2.227 178.820 176.600 -0.012 0.000 0.988 189 E CA 1.282 57.789 56.400 0.178 0.000 0.811 189 E CB -0.477 29.381 29.700 0.263 0.000 0.746 189 E HN 0.350 nan 8.360 nan 0.000 0.466 190 A N 0.718 123.570 122.820 0.052 0.000 2.067 190 A HA 0.033 4.339 4.320 -0.023 0.000 0.217 190 A C 1.093 178.621 177.584 -0.093 0.000 1.156 190 A CA 0.214 52.251 52.037 0.001 0.000 0.683 190 A CB -0.127 18.882 19.000 0.014 0.000 0.808 190 A HN 0.060 nan 8.150 nan 0.000 0.455 191 L N 1.276 122.410 121.223 -0.147 0.000 2.397 191 L HA 0.162 4.488 4.340 -0.023 0.000 0.271 191 L C 0.751 177.488 176.870 -0.221 0.000 1.148 191 L CA -0.634 54.115 54.840 -0.152 0.000 0.825 191 L CB 0.903 42.889 42.059 -0.120 0.000 1.117 191 L HN 0.416 nan 8.230 nan 0.000 0.456 192 K N 1.842 122.161 120.400 -0.135 0.000 2.286 192 K HA 0.229 4.535 4.320 -0.023 0.000 0.256 192 K C 0.353 176.856 176.600 -0.162 0.000 0.999 192 K CA -0.413 55.796 56.287 -0.130 0.000 0.908 192 K CB 0.223 32.684 32.500 -0.065 0.000 0.981 192 K HN 0.630 nan 8.250 nan 0.000 0.500 193 G N -0.059 108.655 108.800 -0.144 0.000 2.254 193 G HA2 0.304 4.250 3.960 -0.023 0.000 0.253 193 G HA3 0.304 4.250 3.960 -0.023 0.000 0.253 193 G C 0.957 175.824 174.900 -0.056 0.000 1.246 193 G CA -0.056 44.977 45.100 -0.112 0.000 0.946 193 G HN 1.170 nan 8.290 nan 0.000 0.474 194 G N 1.253 110.033 108.800 -0.032 0.000 2.159 194 G HA2 0.022 3.968 3.960 -0.023 0.000 0.256 194 G HA3 0.022 3.968 3.960 -0.023 0.000 0.256 194 G C 0.911 175.830 174.900 0.032 0.000 0.977 194 G CA 0.548 45.657 45.100 0.015 0.000 0.652 194 G HN 1.608 nan 8.290 nan 0.000 0.531 195 G N -0.552 108.254 108.800 0.011 0.000 2.594 195 G HA2 0.532 4.478 3.960 -0.023 0.000 0.243 195 G HA3 0.532 4.478 3.960 -0.023 0.000 0.243 195 G C 0.114 175.095 174.900 0.135 0.000 1.229 195 G CA -0.420 44.708 45.100 0.046 0.000 0.843 195 G HN 0.549 nan 8.290 nan 0.000 0.578 196 R N -0.364 120.229 120.500 0.155 0.000 2.514 196 R HA 0.426 4.752 4.340 -0.023 0.000 0.301 196 R C -1.395 175.074 176.300 0.281 0.000 0.962 196 R CA -0.611 55.623 56.100 0.223 0.000 0.882 196 R CB 2.182 32.576 30.300 0.156 0.000 1.143 196 R HN 0.475 nan 8.270 nan 0.000 0.452 197 F N 1.616 121.676 119.950 0.183 0.000 2.495 197 F HA 0.732 5.245 4.527 -0.023 0.000 0.327 197 F C -1.104 174.763 175.800 0.111 0.000 1.103 197 F CA -0.499 57.576 58.000 0.124 0.000 0.949 197 F CB 1.642 40.685 39.000 0.072 0.000 1.142 197 F HN 0.613 nan 8.300 nan 0.000 0.457 198 A N 3.745 126.091 122.820 -0.791 0.000 2.475 198 A HA 0.751 5.058 4.320 -0.023 0.000 0.301 198 A C -1.065 175.872 177.584 -1.078 0.000 1.059 198 A CA -0.528 51.067 52.037 -0.738 0.000 0.710 198 A CB 1.859 20.730 19.000 -0.216 0.000 1.288 198 A HN 0.814 nan 8.150 nan 0.000 0.408 199 T N -0.283 113.806 114.554 -0.774 0.000 2.864 199 T HA 0.676 5.012 4.350 -0.023 0.000 0.299 199 T C -1.347 173.194 174.700 -0.265 0.000 1.166 199 T CA 0.155 61.881 62.100 -0.623 0.000 1.007 199 T CB 1.442 70.083 68.868 -0.378 0.000 1.219 199 T HN 1.864 nan 8.240 nan 0.000 0.506 200 V N -0.047 119.763 119.914 -0.174 0.000 2.680 200 V HA 0.884 4.990 4.120 -0.023 0.000 0.309 200 V C -0.701 175.432 176.094 0.064 0.000 1.052 200 V CA -0.817 61.500 62.300 0.028 0.000 0.908 200 V CB 0.946 32.845 31.823 0.127 0.000 1.001 200 V HN 1.030 nan 8.190 nan 0.000 0.431 201 C N 5.470 124.872 119.300 0.170 0.000 2.482 201 C HA 0.624 5.070 4.460 -0.023 0.000 0.317 201 C C -1.166 174.022 174.990 0.330 0.000 1.197 201 C CA -0.665 58.493 59.018 0.233 0.000 1.432 201 C CB 2.511 30.408 27.740 0.261 0.000 2.062 201 C HN 0.822 nan 8.230 nan 0.000 0.471 202 P HA -0.009 nan 4.420 nan 0.000 0.222 202 P C 0.424 178.030 177.300 0.511 0.000 1.153 202 P CA 1.294 64.602 63.100 0.346 0.000 0.798 202 P CB 0.142 31.977 31.700 0.225 0.000 0.796 203 T N -4.364 110.430 114.554 0.400 0.000 2.924 203 T HA 0.377 4.713 4.350 -0.023 0.000 0.291 203 T C 1.212 175.978 174.700 0.109 0.000 1.045 203 T CA -0.073 62.198 62.100 0.286 0.000 1.015 203 T CB 1.320 70.284 68.868 0.160 0.000 1.103 203 T HN -0.052 nan 8.240 nan 0.000 0.496 204 T N -0.235 114.281 114.554 -0.063 0.000 2.821 204 T HA -0.133 4.203 4.350 -0.023 0.000 0.267 204 T C 1.585 176.200 174.700 -0.142 0.000 1.046 204 T CA 1.095 63.031 62.100 -0.275 0.000 1.139 204 T CB -0.775 67.948 68.868 -0.241 0.000 0.871 204 T HN 0.674 nan 8.240 nan 0.000 0.454 205 N N 1.685 120.343 118.700 -0.069 0.000 2.069 205 N HA -0.160 4.567 4.740 -0.023 0.000 0.191 205 N C 2.197 177.657 175.510 -0.083 0.000 1.031 205 N CA 1.526 54.529 53.050 -0.078 0.000 0.852 205 N CB -0.272 38.183 38.487 -0.054 0.000 1.018 205 N HN 0.581 nan 8.380 nan 0.000 0.423 206 Q N 0.726 120.537 119.800 0.018 0.000 2.124 206 Q HA -0.065 4.261 4.340 -0.023 0.000 0.202 206 Q C 2.398 178.469 176.000 0.119 0.000 0.977 206 Q CA 0.946 56.834 55.803 0.141 0.000 0.850 206 Q CB -0.055 28.876 28.738 0.322 0.000 0.901 206 Q HN 0.215 nan 8.270 nan 0.000 0.429 207 V N 1.340 121.276 119.914 0.038 0.000 2.287 207 V HA -0.325 3.781 4.120 -0.023 0.000 0.248 207 V C 2.182 178.262 176.094 -0.024 0.000 1.053 207 V CA 2.078 64.380 62.300 0.002 0.000 1.027 207 V CB -0.651 31.093 31.823 -0.132 0.000 0.646 207 V HN 0.390 nan 8.190 nan 0.000 0.447 208 Q N -0.357 119.396 119.800 -0.080 0.000 2.061 208 Q HA -0.288 4.039 4.340 -0.023 0.000 0.204 208 Q C 2.348 178.287 176.000 -0.101 0.000 0.984 208 Q CA 2.087 57.835 55.803 -0.092 0.000 0.846 208 Q CB -0.257 28.412 28.738 -0.115 0.000 0.902 208 Q HN 0.618 nan 8.270 nan 0.000 0.421 209 E N -0.013 120.086 120.200 -0.169 0.000 2.106 209 E HA -0.130 4.206 4.350 -0.023 0.000 0.192 209 E C 1.803 178.374 176.600 -0.049 0.000 0.984 209 E CA 1.674 57.913 56.400 -0.269 0.000 0.806 209 E CB -0.120 29.132 29.700 -0.746 0.000 0.750 209 E HN 0.253 nan 8.360 nan 0.000 0.458 210 T N 0.667 115.290 114.554 0.114 0.000 2.777 210 T HA -0.057 4.279 4.350 -0.023 0.000 0.266 210 T C 1.838 176.591 174.700 0.089 0.000 1.040 210 T CA 1.108 63.336 62.100 0.213 0.000 1.141 210 T CB -0.227 68.797 68.868 0.261 0.000 0.868 210 T HN 0.115 nan 8.240 nan 0.000 0.444 211 L N 0.755 122.004 121.223 0.044 0.000 2.046 211 L HA -0.120 4.206 4.340 -0.023 0.000 0.208 211 L C 2.688 179.561 176.870 0.004 0.000 1.077 211 L CA 1.382 56.232 54.840 0.017 0.000 0.747 211 L CB -0.452 41.610 42.059 0.004 0.000 0.896 211 L HN 0.225 nan 8.230 nan 0.000 0.432 212 K N 0.556 120.949 120.400 -0.012 0.000 2.032 212 K HA -0.277 4.029 4.320 -0.023 0.000 0.209 212 K C 2.244 178.843 176.600 -0.001 0.000 1.048 212 K CA 1.756 58.030 56.287 -0.021 0.000 0.927 212 K CB 0.034 32.501 32.500 -0.055 0.000 0.712 212 K HN -0.065 nan 8.250 nan 0.000 0.441 213 K N 1.053 121.466 120.400 0.021 0.000 2.057 213 K HA -0.056 4.250 4.320 -0.023 0.000 0.206 213 K C 1.924 178.544 176.600 0.032 0.000 1.050 213 K CA 1.294 57.606 56.287 0.041 0.000 0.935 213 K CB -0.331 32.234 32.500 0.108 0.000 0.715 213 K HN 0.204 nan 8.250 nan 0.000 0.439 214 L N 0.538 121.760 121.223 -0.002 0.000 2.042 214 L HA -0.226 4.101 4.340 -0.023 0.000 0.210 214 L C 2.456 179.388 176.870 0.104 0.000 1.076 214 L CA 1.587 56.413 54.840 -0.024 0.000 0.749 214 L CB -0.388 41.567 42.059 -0.173 0.000 0.893 214 L HN 0.334 nan 8.230 nan 0.000 0.432 215 Q N -0.481 119.351 119.800 0.053 0.000 2.436 215 Q HA -0.160 4.166 4.340 -0.023 0.000 0.209 215 Q C 1.750 177.769 176.000 0.032 0.000 0.965 215 Q CA 0.756 56.591 55.803 0.054 0.000 0.910 215 Q CB 0.104 28.859 28.738 0.028 0.000 0.980 215 Q HN 0.547 nan 8.270 nan 0.000 0.491 216 E N -0.189 120.021 120.200 0.017 0.000 2.371 216 E HA 0.023 4.359 4.350 -0.023 0.000 0.194 216 E C 0.064 176.624 176.600 -0.066 0.000 1.012 216 E CA 0.258 56.645 56.400 -0.023 0.000 0.860 216 E CB 0.409 30.091 29.700 -0.030 0.000 0.811 216 E HN 0.223 nan 8.360 nan 0.000 0.502 217 L N 0.392 121.594 121.223 -0.035 0.000 2.304 217 L HA 0.357 4.683 4.340 -0.023 0.000 0.268 217 L C -2.359 174.406 176.870 -0.175 0.000 1.010 217 L CA -2.622 52.093 54.840 -0.208 0.000 0.813 217 L CB 1.338 43.279 42.059 -0.197 0.000 1.315 217 L HN -0.294 nan 8.230 nan 0.000 0.445 218 P HA 0.201 nan 4.420 nan 0.000 0.256 218 P C -1.292 175.983 177.300 -0.041 0.000 1.688 218 P CA 0.493 63.527 63.100 -0.110 0.000 1.162 218 P CB -0.410 31.284 31.700 -0.011 0.000 1.870 219 F N 2.869 122.912 119.950 0.155 0.000 2.556 219 F HA 0.545 5.057 4.527 -0.024 0.000 0.314 219 F C 0.709 176.579 175.800 0.118 0.000 1.106 219 F CA -1.142 56.956 58.000 0.162 0.000 0.911 219 F CB 1.841 40.911 39.000 0.116 0.000 1.190 219 F HN 0.051 nan 8.300 nan 0.000 0.448 220 I N -1.119 119.654 120.570 0.340 0.000 3.294 220 I HA 0.662 4.818 4.170 -0.023 0.000 0.311 220 I C -0.288 175.962 176.117 0.222 0.000 1.111 220 I CA -1.419 60.015 61.300 0.223 0.000 0.976 220 I CB 1.978 40.074 38.000 0.160 0.000 1.260 220 I HN 0.668 nan 8.210 nan 0.000 0.474 221 R N 0.863 121.465 120.500 0.170 0.000 3.333 221 R HA -0.117 4.209 4.340 -0.023 0.000 0.256 221 R C -0.961 175.460 176.300 0.203 0.000 1.010 221 R CA 0.403 56.604 56.100 0.169 0.000 0.680 221 R CB -2.023 28.373 30.300 0.161 0.000 1.102 221 R HN 0.522 nan 8.270 nan 0.000 0.440 222 I N 1.330 122.008 120.570 0.181 0.000 2.416 222 I HA 0.073 4.230 4.170 -0.023 0.000 0.288 222 I C 0.778 177.008 176.117 0.189 0.000 1.051 222 I CA 0.570 61.981 61.300 0.185 0.000 1.375 222 I CB 0.707 38.783 38.000 0.126 0.000 1.407 222 I HN 0.137 nan 8.210 nan 0.000 0.516 223 E N 5.174 125.541 120.200 0.278 0.000 2.367 223 E HA 0.631 4.967 4.350 -0.023 0.000 0.273 223 E C -1.480 175.321 176.600 0.335 0.000 0.903 223 E CA -0.853 55.712 56.400 0.274 0.000 0.764 223 E CB 3.206 33.166 29.700 0.433 0.000 1.252 223 E HN 0.204 nan 8.360 nan 0.000 0.446 224 V N 1.831 121.811 119.914 0.110 0.000 2.531 224 V HA 0.438 4.544 4.120 -0.023 0.000 0.301 224 V C -1.339 174.757 176.094 0.002 0.000 1.034 224 V CA -0.784 61.615 62.300 0.165 0.000 0.865 224 V CB 0.997 32.866 31.823 0.077 0.000 0.995 224 V HN 0.622 nan 8.190 nan 0.000 0.424 225 W N 2.593 124.125 121.300 0.387 0.000 2.844 225 W HA 0.721 5.368 4.660 -0.022 0.000 0.340 225 W C -0.061 176.635 176.519 0.294 0.000 1.093 225 W CA -0.452 57.099 57.345 0.343 0.000 1.212 225 W CB 1.776 31.514 29.460 0.464 0.000 1.422 225 W HN 0.666 nan 8.180 nan 0.000 0.515 226 E N 0.459 120.932 120.200 0.455 0.000 2.343 226 E HA 0.779 5.115 4.350 -0.023 0.000 0.270 226 E C -0.979 175.751 176.600 0.217 0.000 0.895 226 E CA -1.033 55.537 56.400 0.283 0.000 0.767 226 E CB 2.075 31.895 29.700 0.201 0.000 1.248 226 E HN 0.226 nan 8.360 nan 0.000 0.440 227 S N 0.076 115.857 115.700 0.135 0.000 2.542 227 S HA 0.774 5.230 4.470 -0.023 0.000 0.293 227 S C -0.523 174.168 174.600 0.151 0.000 1.089 227 S CA -0.697 57.577 58.200 0.123 0.000 0.961 227 S CB 1.236 64.537 63.200 0.167 0.000 1.062 227 S HN 0.950 nan 8.310 nan 0.000 0.483 228 L N 1.975 123.263 121.223 0.108 0.000 2.325 228 L HA 0.938 5.264 4.340 -0.023 0.000 0.281 228 L C -1.116 175.808 176.870 0.090 0.000 1.004 228 L CA -0.916 53.991 54.840 0.112 0.000 0.823 228 L CB 0.292 42.377 42.059 0.043 0.000 1.236 228 L HN 0.812 nan 8.230 nan 0.000 0.415 229 F N 1.930 121.857 119.950 -0.039 0.000 2.427 229 F HA 0.817 5.330 4.527 -0.024 0.000 0.346 229 F C 0.538 176.327 175.800 -0.019 0.000 1.120 229 F CA -0.667 57.317 58.000 -0.026 0.000 1.033 229 F CB 1.873 40.852 39.000 -0.036 0.000 1.126 229 F HN 0.678 nan 8.300 nan 0.000 0.462 230 R N 5.243 125.808 120.500 0.109 0.000 2.439 230 R HA 0.550 4.876 4.340 -0.023 0.000 0.310 230 R C -2.792 173.576 176.300 0.113 0.000 0.955 230 R CA -1.679 54.456 56.100 0.058 0.000 0.853 230 R CB 1.383 31.679 30.300 -0.006 0.000 1.171 230 R HN 0.379 nan 8.270 nan 0.000 0.449 231 P HA 0.263 nan 4.420 nan 0.000 0.282 231 P C -1.493 175.837 177.300 0.050 0.000 1.259 231 P CA -0.370 62.807 63.100 0.128 0.000 0.826 231 P CB 0.967 32.712 31.700 0.075 0.000 1.064 232 Y N -0.531 119.771 120.300 0.002 0.000 2.509 232 Y HA 0.321 4.857 4.550 -0.023 0.000 0.341 232 Y C 0.999 176.898 175.900 -0.002 0.000 1.038 232 Y CA -0.710 57.389 58.100 -0.002 0.000 1.089 232 Y CB 1.833 40.289 38.460 -0.007 0.000 1.241 232 Y HN 0.150 nan 8.280 nan 0.000 0.468 233 K N 4.450 124.920 120.400 0.117 0.000 2.402 233 K HA 0.115 4.422 4.320 -0.023 0.000 0.285 233 K C -2.291 174.365 176.600 0.093 0.000 1.054 233 K CA -1.386 54.946 56.287 0.075 0.000 1.001 233 K CB 0.259 32.784 32.500 0.041 0.000 0.946 233 K HN 0.313 nan 8.250 nan 0.000 0.473 234 P HA 0.045 nan 4.420 nan 0.000 0.225 234 P C -0.782 176.536 177.300 0.031 0.000 1.768 234 P CA -0.117 63.011 63.100 0.046 0.000 0.943 234 P CB 0.020 31.738 31.700 0.031 0.000 1.936 235 V N 3.519 123.455 119.914 0.037 0.000 2.326 235 V HA 0.189 4.295 4.120 -0.023 0.000 0.281 235 V C -1.348 174.760 176.094 0.022 0.000 1.015 235 V CA -1.688 60.628 62.300 0.026 0.000 0.823 235 V CB 1.581 33.420 31.823 0.027 0.000 1.009 235 V HN 0.048 nan 8.190 nan 0.000 0.436 236 P HA -0.134 nan 4.420 nan 0.000 0.216 236 P C 1.035 178.340 177.300 0.008 0.000 1.150 236 P CA 1.161 64.264 63.100 0.005 0.000 0.843 236 P CB 0.445 32.145 31.700 -0.000 0.000 0.787 237 E N -1.425 118.781 120.200 0.011 0.000 2.442 237 E HA 0.051 4.387 4.350 -0.023 0.000 0.195 237 E C 0.626 177.235 176.600 0.016 0.000 1.030 237 E CA 0.427 56.833 56.400 0.011 0.000 0.869 237 E CB -0.003 29.703 29.700 0.009 0.000 0.857 237 E HN 0.195 nan 8.360 nan 0.000 0.505 238 R N 0.646 121.159 120.500 0.022 0.000 2.593 238 R HA 0.209 4.535 4.340 -0.023 0.000 0.258 238 R C -1.078 175.249 176.300 0.045 0.000 1.410 238 R CA -0.410 55.706 56.100 0.028 0.000 1.537 238 R CB 0.465 30.778 30.300 0.022 0.000 1.362 238 R HN 0.010 nan 8.270 nan 0.000 0.734 239 L N 2.745 124.002 121.223 0.056 0.000 2.418 239 L HA 0.278 4.604 4.340 -0.023 0.000 0.274 239 L C 0.077 177.039 176.870 0.153 0.000 1.135 239 L CA 0.612 55.513 54.840 0.102 0.000 0.870 239 L CB 0.072 42.173 42.059 0.071 0.000 1.154 239 L HN 0.395 nan 8.230 nan 0.000 0.462 240 R N 3.478 124.094 120.500 0.194 0.000 2.690 240 R HA 0.651 4.977 4.340 -0.023 0.000 0.269 240 R C -3.035 173.195 176.300 -0.117 0.000 1.037 240 R CA -1.878 54.282 56.100 0.100 0.000 0.877 240 R CB 0.554 30.864 30.300 0.017 0.000 1.255 240 R HN 0.237 nan 8.270 nan 0.000 0.467 241 P HA -0.010 nan 4.420 nan 0.000 0.269 241 P C 0.178 177.299 177.300 -0.299 0.000 1.215 241 P CA -0.541 62.120 63.100 -0.731 0.000 0.780 241 P CB 0.486 31.801 31.700 -0.642 0.000 0.898 242 V N -0.442 119.337 119.914 -0.225 0.000 3.332 242 V HA -0.013 4.093 4.120 -0.023 0.000 0.305 242 V C 0.873 176.906 176.094 -0.102 0.000 1.114 242 V CA 0.404 62.638 62.300 -0.109 0.000 1.194 242 V CB -0.163 31.618 31.823 -0.070 0.000 1.027 242 V HN 0.352 nan 8.190 nan 0.000 0.492 243 D N 0.719 121.080 120.400 -0.064 0.000 2.144 243 D HA 0.043 4.670 4.640 -0.023 0.000 0.200 243 D C 0.936 177.206 176.300 -0.051 0.000 0.978 243 D CA 1.612 55.580 54.000 -0.054 0.000 0.833 243 D CB -0.042 40.736 40.800 -0.035 0.000 0.961 243 D HN 0.657 nan 8.370 nan 0.000 0.470 244 R N -0.277 120.196 120.500 -0.046 0.000 2.744 244 R HA 0.628 4.954 4.340 -0.023 0.000 0.279 244 R C -0.397 175.880 176.300 -0.039 0.000 0.977 244 R CA -0.589 55.488 56.100 -0.038 0.000 0.906 244 R CB 2.464 32.747 30.300 -0.028 0.000 1.197 244 R HN 0.050 nan 8.270 nan 0.000 0.463 245 M N -1.174 118.405 119.600 -0.035 0.000 2.667 245 M HA 0.501 4.967 4.480 -0.023 0.000 0.286 245 M C -0.878 175.402 176.300 -0.033 0.000 1.270 245 M CA -1.220 54.061 55.300 -0.032 0.000 0.826 245 M CB 1.641 34.225 32.600 -0.027 0.000 1.743 245 M HN 0.128 nan 8.290 nan 0.000 0.460 246 V N 2.097 121.984 119.914 -0.045 0.000 2.521 246 V HA 0.272 4.378 4.120 -0.023 0.000 0.286 246 V C 1.093 177.168 176.094 -0.032 0.000 1.034 246 V CA 0.644 62.903 62.300 -0.068 0.000 1.045 246 V CB 0.736 32.472 31.823 -0.146 0.000 0.974 246 V HN 1.034 nan 8.190 nan 0.000 0.480 247 A N 4.033 126.846 122.820 -0.011 0.000 2.095 247 A HA 0.189 4.495 4.320 -0.023 0.000 0.212 247 A C 0.690 178.323 177.584 0.081 0.000 1.162 247 A CA 0.739 52.791 52.037 0.025 0.000 0.753 247 A CB -0.092 18.922 19.000 0.023 0.000 0.840 247 A HN 0.979 nan 8.150 nan 0.000 0.468 248 H N -2.111 116.903 119.070 -0.093 0.000 3.151 248 H HA 0.356 4.898 4.556 -0.023 0.000 0.333 248 H C 0.504 175.745 175.328 -0.144 0.000 1.093 248 H CA 0.147 56.120 56.048 -0.124 0.000 1.342 248 H CB 0.891 30.585 29.762 -0.114 0.000 1.983 248 H HN 0.056 nan 8.280 nan 0.000 0.503 249 T N 1.678 115.848 114.554 -0.639 0.000 3.205 249 T HA 0.738 5.074 4.350 -0.023 0.000 0.238 249 T C 0.528 174.809 174.700 -0.697 0.000 0.974 249 T CA 0.385 62.178 62.100 -0.513 0.000 1.246 249 T CB 0.169 68.874 68.868 -0.271 0.000 1.007 249 T HN 0.821 nan 8.240 nan 0.000 0.414 250 A N -0.085 122.328 122.820 -0.678 0.000 2.594 250 A HA 0.628 4.934 4.320 -0.023 0.000 0.296 250 A C -1.964 175.489 177.584 -0.218 0.000 1.061 250 A CA -1.067 50.757 52.037 -0.356 0.000 0.689 250 A CB 0.393 19.360 19.000 -0.054 0.000 1.280 250 A HN 0.379 nan 8.150 nan 0.000 0.406 251 Y N 1.154 121.561 120.300 0.178 0.000 2.335 251 Y HA 0.503 5.041 4.550 -0.021 0.000 0.331 251 Y C 0.769 176.762 175.900 0.156 0.000 1.094 251 Y CA 0.453 58.675 58.100 0.203 0.000 1.253 251 Y CB 0.978 39.554 38.460 0.193 0.000 1.203 251 Y HN 0.544 nan 8.280 nan 0.000 0.508 252 M N 5.295 125.096 119.600 0.336 0.000 2.205 252 M HA 0.491 4.957 4.480 -0.023 0.000 0.344 252 M C -1.085 175.267 176.300 0.086 0.000 1.085 252 M CA -0.179 55.224 55.300 0.172 0.000 1.001 252 M CB 1.294 34.102 32.600 0.347 0.000 1.626 252 M HN 0.455 nan 8.290 nan 0.000 0.442 253 I N 3.042 123.491 120.570 -0.201 0.000 2.433 253 I HA 0.548 4.704 4.170 -0.023 0.000 0.292 253 I C -1.172 174.741 176.117 -0.340 0.000 1.001 253 I CA -0.483 60.772 61.300 -0.075 0.000 1.119 253 I CB 1.469 39.508 38.000 0.065 0.000 1.289 253 I HN 0.529 nan 8.210 nan 0.000 0.438 254 F N 3.952 124.050 119.950 0.246 0.000 2.577 254 F HA 0.877 5.390 4.527 -0.022 0.000 0.318 254 F C 0.199 176.138 175.800 0.233 0.000 1.065 254 F CA -0.637 57.498 58.000 0.225 0.000 0.929 254 F CB 2.129 41.257 39.000 0.213 0.000 1.237 254 F HN 0.465 nan 8.300 nan 0.000 0.468 255 A N 0.497 123.577 122.820 0.434 0.000 2.612 255 A HA 0.783 5.089 4.320 -0.023 0.000 0.293 255 A C -1.412 176.414 177.584 0.403 0.000 1.075 255 A CA -0.733 51.484 52.037 0.300 0.000 0.680 255 A CB 1.481 20.446 19.000 -0.057 0.000 1.279 255 A HN 0.580 nan 8.150 nan 0.000 0.411 256 T N 1.881 116.692 114.554 0.428 0.000 2.792 256 T HA 0.386 4.722 4.350 -0.023 0.000 0.280 256 T C -0.209 174.759 174.700 0.447 0.000 0.990 256 T CA -0.494 61.835 62.100 0.381 0.000 0.960 256 T CB 1.124 70.135 68.868 0.238 0.000 0.939 256 T HN 0.609 nan 8.240 nan 0.000 0.439 257 K N 3.464 124.046 120.400 0.304 0.000 2.368 257 K HA 0.405 4.711 4.320 -0.023 0.000 0.282 257 K C -0.081 176.508 176.600 -0.019 0.000 1.035 257 K CA -0.325 55.946 56.287 -0.026 0.000 0.973 257 K CB 0.365 32.685 32.500 -0.300 0.000 0.957 257 K HN 0.512 nan 8.250 nan 0.000 0.474 258 V N 0.915 120.843 119.914 0.023 0.000 3.046 258 V HA 0.272 4.378 4.120 -0.023 0.000 0.316 258 V C 1.060 177.225 176.094 0.118 0.000 1.104 258 V CA -0.871 61.461 62.300 0.054 0.000 1.006 258 V CB 1.292 33.168 31.823 0.088 0.000 1.058 258 V HN 0.956 nan 8.190 nan 0.000 0.440 259 C N 0.785 120.141 119.300 0.093 0.000 2.457 259 C HA 0.248 4.694 4.460 -0.023 0.000 0.278 259 C C 1.213 176.359 174.990 0.261 0.000 1.309 259 C CA 1.016 60.127 59.018 0.155 0.000 1.735 259 C CB -1.312 26.468 27.740 0.067 0.000 1.992 259 C HN 1.008 nan 8.230 nan 0.000 0.493 260 R N -1.341 119.250 120.500 0.151 0.000 2.712 260 R HA 0.367 4.694 4.340 -0.023 0.000 0.272 260 R C -0.041 176.287 176.300 0.046 0.000 1.032 260 R CA -0.816 55.335 56.100 0.085 0.000 0.874 260 R CB 0.673 31.008 30.300 0.058 0.000 1.256 260 R HN -0.074 nan 8.270 nan 0.000 0.468 261 R N 0.146 120.650 120.500 0.008 0.000 2.127 261 R HA 0.175 4.501 4.340 -0.023 0.000 0.217 261 R C -0.137 176.170 176.300 0.011 0.000 1.074 261 R CA 0.761 56.864 56.100 0.006 0.000 0.991 261 R CB 0.106 30.394 30.300 -0.020 0.000 0.895 261 R HN 0.553 nan 8.270 nan 0.000 0.450 262 E N 0.753 120.957 120.200 0.007 0.000 2.413 262 E HA 0.248 4.585 4.350 -0.023 0.000 0.277 262 E C -0.923 175.683 176.600 0.010 0.000 0.958 262 E CA -0.601 55.804 56.400 0.008 0.000 0.779 262 E CB 1.732 31.432 29.700 0.001 0.000 1.278 262 E HN -0.052 nan 8.360 nan 0.000 0.456 263 E N 0.000 120.207 120.200 0.011 0.000 2.725 263 E HA 0.000 4.336 4.350 -0.023 0.000 0.291 263 E CA 0.000 56.407 56.400 0.012 0.000 0.976 263 E CB 0.000 29.707 29.700 0.011 0.000 0.812 263 E HN 0.000 nan 8.360 nan 0.000 0.440