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 3blf_1_A DATA FIRST_RESID 7 DATA SEQUENCE RLEILDVTLR DGEQTRGVSF STSEKLNIAK FLLQKLNVDR VEIASARVSK DATA SEQUENCE GELETVQKIM EWAATEQLTE RIEILGFVDG NKTVDWIKDS GAKVLNLLTK DATA SEQUENCE GSLHHLEKQL GKTPKEFFTD VSFVIEYAIK SGLKINVYLE DWSNGFRNSP DATA SEQUENCE DYVKSLVEHL SKEHIERIFL PDTLGVLSPE ETFQGVDSLI QKYPDIHFEF DATA SEQUENCE HGHNDYDLSV ANSLQAIRAG VKGLHASING LGERAGNTPL EALVTTIHDK DATA SEQUENCE SNSKTNINEI AITEASRLVE VFSGKRISAN RPIVGEDVFT XXXXXXXXXX DATA SEQUENCE XXXNLYANPI LPERFGRKR 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.330 176.300 0.049 0.000 0.893 7 R CA 0.000 56.122 56.100 0.037 0.000 0.921 7 R CB 0.000 30.317 30.300 0.029 0.000 0.687 8 L N 1.147 122.408 121.223 0.063 0.000 2.360 8 L HA 0.469 4.810 4.340 0.001 0.000 0.271 8 L C 0.483 177.408 176.870 0.091 0.000 1.057 8 L CA -0.753 54.129 54.840 0.070 0.000 0.803 8 L CB 1.497 43.598 42.059 0.070 0.000 1.207 8 L HN 0.378 nan 8.230 nan 0.000 0.445 9 E N 2.200 122.468 120.200 0.114 0.000 2.266 9 E HA 0.406 4.756 4.350 0.001 0.000 0.277 9 E C -0.955 175.708 176.600 0.106 0.000 1.018 9 E CA -0.651 55.820 56.400 0.119 0.000 0.840 9 E CB 1.786 31.585 29.700 0.165 0.000 1.082 9 E HN 0.235 nan 8.360 nan 0.000 0.395 10 I N 3.802 124.420 120.570 0.080 0.000 2.378 10 I HA 0.215 4.385 4.170 0.001 0.000 0.291 10 I C -0.470 175.665 176.117 0.030 0.000 0.992 10 I CA -0.649 60.688 61.300 0.063 0.000 1.154 10 I CB 1.267 39.300 38.000 0.054 0.000 1.315 10 I HN 0.387 nan 8.210 nan 0.000 0.448 11 L N 6.644 127.868 121.223 0.001 0.000 2.298 11 L HA 0.421 4.761 4.340 0.001 0.000 0.284 11 L C -0.407 176.378 176.870 -0.142 0.000 1.013 11 L CA -0.131 54.639 54.840 -0.115 0.000 0.824 11 L CB 1.393 43.253 42.059 -0.331 0.000 1.221 11 L HN 0.596 nan 8.230 nan 0.000 0.418 12 D N 4.140 124.489 120.400 -0.086 0.000 2.264 12 D HA 0.156 4.797 4.640 0.001 0.000 0.250 12 D C 0.246 176.500 176.300 -0.076 0.000 1.113 12 D CA -0.273 53.688 54.000 -0.065 0.000 0.871 12 D CB 1.937 42.727 40.800 -0.018 0.000 1.167 12 D HN 0.453 nan 8.370 nan 0.000 0.447 13 V N 3.150 123.022 119.914 -0.070 0.000 3.319 13 V HA -0.020 4.101 4.120 0.001 0.000 0.317 13 V C 2.056 178.163 176.094 0.021 0.000 1.411 13 V CA -0.070 62.215 62.300 -0.025 0.000 1.112 13 V CB 0.161 31.974 31.823 -0.017 0.000 1.031 13 V HN 0.581 nan 8.190 nan 0.000 0.448 14 T N 1.507 116.068 114.554 0.011 0.000 2.699 14 T HA -0.182 4.169 4.350 0.001 0.000 0.268 14 T C 1.797 176.549 174.700 0.087 0.000 1.036 14 T CA 1.781 63.909 62.100 0.046 0.000 1.147 14 T CB -0.208 68.667 68.868 0.012 0.000 0.862 14 T HN 0.384 nan 8.240 nan 0.000 0.446 15 L N -0.238 120.995 121.223 0.017 0.000 2.240 15 L HA 0.091 4.432 4.340 0.001 0.000 0.211 15 L C 2.796 179.757 176.870 0.152 0.000 1.106 15 L CA 0.821 55.673 54.840 0.019 0.000 0.793 15 L CB -0.291 41.725 42.059 -0.072 0.000 0.927 15 L HN 0.123 nan 8.230 nan 0.000 0.446 16 R N -0.174 120.397 120.500 0.118 0.000 2.049 16 R HA -0.057 4.283 4.340 0.001 0.000 0.202 16 R C 1.704 178.079 176.300 0.124 0.000 1.306 16 R CA 0.780 56.951 56.100 0.119 0.000 1.107 16 R CB -0.280 30.072 30.300 0.086 0.000 0.996 16 R HN 0.043 nan 8.270 nan 0.000 0.469 17 D N 0.093 120.564 120.400 0.118 0.000 2.144 17 D HA -0.073 4.567 4.640 0.001 0.000 0.199 17 D C 1.626 178.007 176.300 0.134 0.000 0.984 17 D CA 1.541 55.622 54.000 0.134 0.000 0.834 17 D CB -0.362 40.538 40.800 0.166 0.000 0.955 17 D HN 0.505 nan 8.370 nan 0.000 0.465 18 G N 0.199 109.084 108.800 0.142 0.000 2.422 18 G HA2 -0.268 3.692 3.960 0.001 0.000 0.218 18 G HA3 -0.268 3.692 3.960 0.001 0.000 0.218 18 G C 1.575 176.579 174.900 0.173 0.000 1.140 18 G CA 0.882 46.080 45.100 0.165 0.000 0.775 18 G HN 0.333 nan 8.290 nan 0.000 0.545 19 E N 0.554 120.881 120.200 0.210 0.000 2.204 19 E HA -0.151 4.199 4.350 0.001 0.000 0.195 19 E C 2.369 178.997 176.600 0.047 0.000 0.990 19 E CA 1.177 57.662 56.400 0.141 0.000 0.821 19 E CB -0.227 29.591 29.700 0.198 0.000 0.750 19 E HN 0.559 nan 8.360 nan 0.000 0.477 20 Q N -0.110 119.731 119.800 0.068 0.000 2.364 20 Q HA -0.010 4.331 4.340 0.001 0.000 0.207 20 Q C 0.101 176.114 176.000 0.023 0.000 0.970 20 Q CA 1.024 56.855 55.803 0.045 0.000 0.888 20 Q CB 0.037 28.812 28.738 0.063 0.000 0.951 20 Q HN 0.185 nan 8.270 nan 0.000 0.469 21 T N 1.434 116.001 114.554 0.021 0.000 2.939 21 T HA -0.059 4.291 4.350 0.001 0.000 0.319 21 T C 0.227 174.913 174.700 -0.024 0.000 1.082 21 T CA -0.190 61.912 62.100 0.004 0.000 1.133 21 T CB 0.527 69.397 68.868 0.004 0.000 1.019 21 T HN 0.244 nan 8.240 nan 0.000 0.548 22 R N 1.288 121.777 120.500 -0.019 0.000 2.570 22 R HA 0.240 4.580 4.340 0.001 0.000 0.277 22 R C 1.359 177.633 176.300 -0.044 0.000 1.039 22 R CA 1.065 57.149 56.100 -0.028 0.000 1.065 22 R CB -0.384 29.904 30.300 -0.020 0.000 0.964 22 R HN 1.024 nan 8.270 nan 0.000 0.428 23 G N 2.372 111.141 108.800 -0.051 0.000 2.155 23 G HA2 -0.254 3.707 3.960 0.001 0.000 0.257 23 G HA3 -0.254 3.707 3.960 0.001 0.000 0.257 23 G C -0.299 174.539 174.900 -0.104 0.000 0.983 23 G CA 0.299 45.362 45.100 -0.063 0.000 0.676 23 G HN 0.501 nan 8.290 nan 0.000 0.528 24 V N 1.031 120.861 119.914 -0.140 0.000 2.448 24 V HA 0.789 4.910 4.120 0.001 0.000 0.295 24 V C 0.202 176.118 176.094 -0.297 0.000 1.025 24 V CA 0.044 62.182 62.300 -0.270 0.000 0.859 24 V CB 1.865 33.508 31.823 -0.299 0.000 0.988 24 V HN 1.227 nan 8.190 nan 0.000 0.431 25 S N 4.995 120.472 115.700 -0.371 0.000 2.706 25 S HA 0.612 5.082 4.470 0.001 0.000 0.270 25 S C -1.034 173.420 174.600 -0.243 0.000 1.163 25 S CA -0.585 57.473 58.200 -0.238 0.000 1.042 25 S CB 0.468 63.608 63.200 -0.099 0.000 1.079 25 S HN 0.312 nan 8.310 nan 0.000 0.474 26 F N 3.159 123.110 119.950 0.002 0.000 2.412 26 F HA 0.480 5.007 4.527 0.001 0.000 0.348 26 F C 1.548 177.318 175.800 -0.049 0.000 1.102 26 F CA -0.182 57.800 58.000 -0.029 0.000 1.196 26 F CB 1.331 40.316 39.000 -0.026 0.000 1.144 26 F HN 0.786 nan 8.300 nan 0.000 0.541 27 S N 1.048 116.812 115.700 0.107 0.000 2.632 27 S HA 0.141 4.612 4.470 0.001 0.000 0.267 27 S C 1.009 175.603 174.600 -0.009 0.000 1.276 27 S CA -0.502 57.708 58.200 0.016 0.000 0.998 27 S CB 1.303 64.478 63.200 -0.043 0.000 0.953 27 S HN 0.677 nan 8.310 nan 0.000 0.547 28 T N 2.287 116.831 114.554 -0.016 0.000 2.684 28 T HA -0.113 4.237 4.350 0.001 0.000 0.267 28 T C 2.065 176.713 174.700 -0.086 0.000 1.036 28 T CA 2.028 64.111 62.100 -0.028 0.000 1.148 28 T CB -0.806 68.054 68.868 -0.014 0.000 0.863 28 T HN 0.674 nan 8.240 nan 0.000 0.436 29 S N 1.183 116.815 115.700 -0.113 0.000 2.383 29 S HA -0.128 4.342 4.470 0.001 0.000 0.229 29 S C 2.080 176.510 174.600 -0.283 0.000 1.030 29 S CA 1.120 59.220 58.200 -0.167 0.000 1.002 29 S CB -0.293 62.817 63.200 -0.151 0.000 0.829 29 S HN 0.597 nan 8.310 nan 0.000 0.467 30 E N 0.968 120.955 120.200 -0.356 0.000 2.077 30 E HA -0.097 4.254 4.350 0.001 0.000 0.193 30 E C 2.179 178.557 176.600 -0.371 0.000 0.989 30 E CA 0.861 56.919 56.400 -0.571 0.000 0.800 30 E CB -0.028 29.431 29.700 -0.402 0.000 0.746 30 E HN 0.377 nan 8.360 nan 0.000 0.452 31 K N 0.606 120.871 120.400 -0.225 0.000 2.097 31 K HA -0.088 4.232 4.320 0.001 0.000 0.205 31 K C 2.289 178.776 176.600 -0.189 0.000 1.050 31 K CA 0.582 56.745 56.287 -0.206 0.000 0.938 31 K CB -0.154 32.297 32.500 -0.082 0.000 0.718 31 K HN 0.179 nan 8.250 nan 0.000 0.442 32 L N 1.365 122.476 121.223 -0.186 0.000 1.994 32 L HA -0.255 4.085 4.340 0.001 0.000 0.208 32 L C 2.229 178.918 176.870 -0.301 0.000 1.071 32 L CA 1.616 56.311 54.840 -0.241 0.000 0.745 32 L CB -0.383 41.544 42.059 -0.219 0.000 0.892 32 L HN 0.223 nan 8.230 nan 0.000 0.431 33 N N 0.251 118.813 118.700 -0.230 0.000 2.043 33 N HA -0.241 4.500 4.740 0.001 0.000 0.193 33 N C 1.752 177.227 175.510 -0.058 0.000 1.037 33 N CA 1.974 54.945 53.050 -0.132 0.000 0.851 33 N CB -0.247 38.211 38.487 -0.049 0.000 1.027 33 N HN 0.331 nan 8.380 nan 0.000 0.422 34 I N 0.085 120.608 120.570 -0.078 0.000 2.226 34 I HA -0.227 3.943 4.170 0.001 0.000 0.245 34 I C 2.341 178.441 176.117 -0.028 0.000 1.100 34 I CA 1.056 62.332 61.300 -0.041 0.000 1.374 34 I CB -0.471 37.420 38.000 -0.182 0.000 1.057 34 I HN 0.244 nan 8.210 nan 0.000 0.413 35 A N 0.968 123.727 122.820 -0.103 0.000 1.877 35 A HA -0.217 4.103 4.320 0.001 0.000 0.216 35 A C 2.353 179.902 177.584 -0.059 0.000 1.186 35 A CA 1.612 53.614 52.037 -0.058 0.000 0.620 35 A CB -0.466 18.498 19.000 -0.059 0.000 0.822 35 A HN 0.297 nan 8.150 nan 0.000 0.443 36 K N -1.657 118.578 120.400 -0.276 0.000 2.032 36 K HA -0.164 4.157 4.320 0.001 0.000 0.209 36 K C 1.829 178.423 176.600 -0.010 0.000 1.048 36 K CA 1.708 57.808 56.287 -0.312 0.000 0.927 36 K CB -0.383 31.799 32.500 -0.530 0.000 0.712 36 K HN 0.491 nan 8.250 nan 0.000 0.441 37 F N 1.812 121.716 119.950 -0.075 0.000 2.102 37 F HA -0.175 4.353 4.527 0.001 0.000 0.298 37 F C 1.927 177.736 175.800 0.016 0.000 1.105 37 F CA 1.307 59.299 58.000 -0.014 0.000 1.239 37 F CB -0.131 38.862 39.000 -0.013 0.000 0.991 37 F HN -0.093 nan 8.300 nan 0.000 0.474 38 L N -0.462 120.864 121.223 0.171 0.000 2.046 38 L HA -0.242 4.098 4.340 0.001 0.000 0.208 38 L C 2.355 179.246 176.870 0.035 0.000 1.077 38 L CA 1.171 56.075 54.840 0.106 0.000 0.747 38 L CB -0.725 41.394 42.059 0.101 0.000 0.896 38 L HN 0.210 nan 8.230 nan 0.000 0.432 39 L N -1.247 120.015 121.223 0.067 0.000 2.095 39 L HA -0.129 4.211 4.340 0.001 0.000 0.204 39 L C 2.680 179.576 176.870 0.044 0.000 1.080 39 L CA 1.054 55.946 54.840 0.086 0.000 0.759 39 L CB -0.422 41.755 42.059 0.196 0.000 0.914 39 L HN 0.314 nan 8.230 nan 0.000 0.439 40 Q N -0.122 119.695 119.800 0.029 0.000 2.089 40 Q HA -0.106 4.235 4.340 0.001 0.000 0.195 40 Q C 2.034 177.945 176.000 -0.149 0.000 0.963 40 Q CA 1.019 56.810 55.803 -0.019 0.000 0.834 40 Q CB 0.160 28.927 28.738 0.049 0.000 0.906 40 Q HN 0.311 nan 8.270 nan 0.000 0.452 41 K N 0.558 120.739 120.400 -0.364 0.000 2.168 41 K HA 0.125 4.445 4.320 0.001 0.000 0.201 41 K C 1.835 178.221 176.600 -0.355 0.000 1.049 41 K CA 0.298 56.276 56.287 -0.514 0.000 0.974 41 K CB 0.175 31.973 32.500 -1.170 0.000 0.792 41 K HN 0.005 nan 8.250 nan 0.000 0.463 42 L N 0.646 121.684 121.223 -0.308 0.000 2.341 42 L HA 0.008 4.348 4.340 0.001 0.000 0.214 42 L C -0.174 176.686 176.870 -0.017 0.000 1.115 42 L CA 0.475 55.277 54.840 -0.063 0.000 0.820 42 L CB -0.103 41.990 42.059 0.057 0.000 0.944 42 L HN 0.433 nan 8.230 nan 0.000 0.452 43 N N 0.241 118.916 118.700 -0.041 0.000 2.727 43 N HA -0.171 4.569 4.740 0.001 0.000 0.251 43 N C -0.792 174.733 175.510 0.024 0.000 1.040 43 N CA 0.325 53.372 53.050 -0.005 0.000 0.712 43 N CB -1.372 37.115 38.487 -0.001 0.000 0.912 43 N HN 0.013 nan 8.380 nan 0.000 0.545 44 V N 1.006 120.937 119.914 0.029 0.000 2.530 44 V HA 0.097 4.217 4.120 0.001 0.000 0.282 44 V C 1.549 177.662 176.094 0.032 0.000 1.048 44 V CA -0.303 62.019 62.300 0.037 0.000 0.997 44 V CB 1.372 33.217 31.823 0.037 0.000 0.987 44 V HN 0.338 nan 8.190 nan 0.000 0.477 45 D N 3.568 123.988 120.400 0.033 0.000 2.106 45 D HA -0.124 4.517 4.640 0.001 0.000 0.191 45 D C 0.862 177.174 176.300 0.020 0.000 0.997 45 D CA 1.727 55.743 54.000 0.027 0.000 0.834 45 D CB 0.287 41.108 40.800 0.036 0.000 0.956 45 D HN 0.533 nan 8.370 nan 0.000 0.448 46 R N -1.340 119.168 120.500 0.014 0.000 2.855 46 R HA 0.656 4.997 4.340 0.001 0.000 0.266 46 R C -1.255 175.046 176.300 0.003 0.000 1.034 46 R CA -0.717 55.388 56.100 0.009 0.000 0.944 46 R CB 2.940 33.240 30.300 -0.000 0.000 1.219 46 R HN -0.114 nan 8.270 nan 0.000 0.474 47 V N 0.297 120.219 119.914 0.014 0.000 2.733 47 V HA 0.331 4.451 4.120 0.001 0.000 0.306 47 V C -1.304 174.801 176.094 0.018 0.000 1.084 47 V CA -0.486 61.821 62.300 0.011 0.000 0.905 47 V CB 1.957 33.803 31.823 0.038 0.000 1.010 47 V HN 0.788 nan 8.190 nan 0.000 0.424 48 E N 5.385 125.587 120.200 0.003 0.000 2.042 48 E HA 0.288 4.638 4.350 0.001 0.000 0.260 48 E C 1.030 177.658 176.600 0.048 0.000 0.975 48 E CA -0.221 56.199 56.400 0.033 0.000 0.799 48 E CB 0.898 30.616 29.700 0.029 0.000 1.131 48 E HN 0.800 nan 8.360 nan 0.000 0.423 49 I N 0.948 121.556 120.570 0.064 0.000 2.876 49 I HA 0.329 4.499 4.170 0.001 0.000 0.264 49 I C 0.605 176.779 176.117 0.095 0.000 1.204 49 I CA 0.132 61.474 61.300 0.070 0.000 1.485 49 I CB 0.265 38.312 38.000 0.078 0.000 1.103 49 I HN 0.284 nan 8.210 nan 0.000 0.446 50 A N 0.090 122.970 122.820 0.099 0.000 2.511 50 A HA 0.708 5.029 4.320 0.001 0.000 0.293 50 A C -0.982 176.616 177.584 0.023 0.000 1.098 50 A CA -0.506 51.587 52.037 0.093 0.000 0.643 50 A CB 0.850 19.945 19.000 0.157 0.000 1.302 50 A HN 0.089 nan 8.150 nan 0.000 0.446 51 S N 0.162 115.844 115.700 -0.031 0.000 2.475 51 S HA 0.685 5.156 4.470 0.001 0.000 0.298 51 S C 0.341 174.716 174.600 -0.376 0.000 1.119 51 S CA 0.105 58.235 58.200 -0.116 0.000 1.085 51 S CB 1.497 64.719 63.200 0.037 0.000 1.028 51 S HN 1.657 nan 8.310 nan 0.000 0.489 52 A N 2.509 125.033 122.820 -0.493 0.000 2.445 52 A HA 0.507 4.828 4.320 0.001 0.000 0.242 52 A C 0.908 177.952 177.584 -0.899 0.000 1.075 52 A CA -0.077 51.306 52.037 -1.090 0.000 0.777 52 A CB -0.210 18.517 19.000 -0.454 0.000 1.013 52 A HN 1.037 nan 8.150 nan 0.000 0.493 53 R N -0.876 118.629 120.500 -1.658 0.000 3.994 53 R HA -0.160 4.180 4.340 0.001 0.000 0.403 53 R C -0.020 176.115 176.300 -0.274 0.000 1.126 53 R CA 0.720 56.441 56.100 -0.633 0.000 1.143 53 R CB -2.617 27.550 30.300 -0.222 0.000 1.695 53 R HN 0.499 nan 8.270 nan 0.000 0.555 54 V N 2.509 122.221 119.914 -0.336 0.000 2.901 54 V HA -0.058 4.062 4.120 0.001 0.000 0.307 54 V C 1.332 177.486 176.094 0.100 0.000 1.084 54 V CA 0.739 63.002 62.300 -0.060 0.000 1.184 54 V CB 1.322 33.138 31.823 -0.012 0.000 0.941 54 V HN 0.444 nan 8.190 nan 0.000 0.493 55 S N 4.838 120.597 115.700 0.099 0.000 2.784 55 S HA -0.022 4.448 4.470 0.001 0.000 0.322 55 S C 0.171 174.886 174.600 0.191 0.000 1.234 55 S CA -0.191 58.086 58.200 0.127 0.000 1.064 55 S CB -0.503 62.744 63.200 0.079 0.000 0.787 55 S HN 0.654 nan 8.310 nan 0.000 0.506 56 K N 2.486 123.018 120.400 0.220 0.000 2.485 56 K HA 0.184 4.504 4.320 0.001 0.000 0.271 56 K C 1.675 178.357 176.600 0.137 0.000 0.967 56 K CA 0.850 57.258 56.287 0.202 0.000 0.915 56 K CB -0.545 32.032 32.500 0.128 0.000 0.930 56 K HN 1.065 nan 8.250 nan 0.000 0.527 57 G N 0.727 109.587 108.800 0.100 0.000 3.206 57 G HA2 -0.396 3.564 3.960 0.001 0.000 0.217 57 G HA3 -0.396 3.564 3.960 0.001 0.000 0.217 57 G C 1.121 176.092 174.900 0.118 0.000 1.350 57 G CA 0.633 45.784 45.100 0.084 0.000 0.836 57 G HN 0.681 nan 8.290 nan 0.000 0.548 58 E N 0.916 121.229 120.200 0.190 0.000 2.153 58 E HA 0.081 4.431 4.350 0.001 0.000 0.194 58 E C 2.437 179.234 176.600 0.328 0.000 0.988 58 E CA 1.670 58.225 56.400 0.259 0.000 0.811 58 E CB -0.294 29.587 29.700 0.301 0.000 0.746 58 E HN 0.606 nan 8.360 nan 0.000 0.466 59 L N 0.270 121.666 121.223 0.289 0.000 2.027 59 L HA -0.165 4.175 4.340 0.001 0.000 0.206 59 L C 2.059 178.856 176.870 -0.122 0.000 1.074 59 L CA 1.731 56.502 54.840 -0.114 0.000 0.745 59 L CB -0.268 41.598 42.059 -0.321 0.000 0.898 59 L HN 0.256 nan 8.230 nan 0.000 0.433 60 E N -0.814 119.367 120.200 -0.032 0.000 2.085 60 E HA -0.215 4.136 4.350 0.001 0.000 0.194 60 E C 1.910 178.509 176.600 -0.000 0.000 0.994 60 E CA 1.829 58.213 56.400 -0.028 0.000 0.801 60 E CB -0.180 29.518 29.700 -0.003 0.000 0.743 60 E HN 0.507 nan 8.360 nan 0.000 0.453 61 T N 1.231 115.808 114.554 0.039 0.000 2.607 61 T HA -0.172 4.179 4.350 0.001 0.000 0.267 61 T C 2.167 176.898 174.700 0.053 0.000 1.049 61 T CA 1.672 63.802 62.100 0.050 0.000 1.162 61 T CB -0.379 68.537 68.868 0.080 0.000 0.863 61 T HN -0.008 nan 8.240 nan 0.000 0.424 62 V N 1.649 121.608 119.914 0.076 0.000 2.392 62 V HA -0.263 3.857 4.120 0.001 0.000 0.249 62 V C 2.593 178.702 176.094 0.025 0.000 1.059 62 V CA 1.748 64.094 62.300 0.076 0.000 1.051 62 V CB -0.861 31.032 31.823 0.116 0.000 0.658 62 V HN 0.529 nan 8.190 nan 0.000 0.455 63 Q N -0.024 119.758 119.800 -0.030 0.000 2.050 63 Q HA -0.229 4.111 4.340 0.001 0.000 0.202 63 Q C 2.399 178.406 176.000 0.011 0.000 0.980 63 Q CA 1.674 57.455 55.803 -0.038 0.000 0.840 63 Q CB -0.229 28.465 28.738 -0.074 0.000 0.898 63 Q HN 0.647 nan 8.270 nan 0.000 0.424 64 K N 0.479 120.894 120.400 0.025 0.000 2.026 64 K HA -0.107 4.214 4.320 0.001 0.000 0.208 64 K C 2.076 178.743 176.600 0.112 0.000 1.048 64 K CA 1.161 57.479 56.287 0.052 0.000 0.929 64 K CB -0.163 32.356 32.500 0.031 0.000 0.713 64 K HN 0.188 nan 8.250 nan 0.000 0.439 65 I N 0.916 121.555 120.570 0.114 0.000 2.264 65 I HA -0.279 3.892 4.170 0.001 0.000 0.248 65 I C 2.333 178.608 176.117 0.263 0.000 1.111 65 I CA 0.937 62.363 61.300 0.211 0.000 1.382 65 I CB -0.229 37.865 38.000 0.156 0.000 1.060 65 I HN 0.194 nan 8.210 nan 0.000 0.418 66 M N 0.014 119.694 119.600 0.133 0.000 2.175 66 M HA -0.164 4.316 4.480 0.001 0.000 0.264 66 M C 2.115 178.442 176.300 0.045 0.000 1.063 66 M CA 1.596 56.939 55.300 0.071 0.000 1.119 66 M CB -1.158 31.456 32.600 0.023 0.000 1.377 66 M HN 0.204 nan 8.290 nan 0.000 0.415 67 E N -0.920 119.320 120.200 0.066 0.000 2.058 67 E HA -0.254 4.097 4.350 0.001 0.000 0.194 67 E C 1.784 178.426 176.600 0.070 0.000 0.997 67 E CA 1.655 58.085 56.400 0.049 0.000 0.801 67 E CB -0.233 29.501 29.700 0.058 0.000 0.746 67 E HN 0.609 nan 8.360 nan 0.000 0.450 68 W N 1.163 122.455 121.300 -0.014 0.000 2.380 68 W HA -0.140 4.520 4.660 0.001 0.000 0.317 68 W C 2.275 178.788 176.519 -0.011 0.000 1.196 68 W CA 1.926 59.265 57.345 -0.010 0.000 1.307 68 W CB -0.724 28.732 29.460 -0.007 0.000 1.157 68 W HN 0.024 nan 8.180 nan 0.000 0.483 69 A N 1.241 123.828 122.820 -0.389 0.000 1.958 69 A HA -0.199 4.121 4.320 0.001 0.000 0.221 69 A C 2.145 179.423 177.584 -0.509 0.000 1.178 69 A CA 3.102 54.706 52.037 -0.721 0.000 0.642 69 A CB -1.626 17.244 19.000 -0.215 0.000 0.816 69 A HN 0.593 nan 8.150 nan 0.000 0.453 70 A N -1.194 121.452 122.820 -0.290 0.000 1.883 70 A HA -0.118 4.203 4.320 0.001 0.000 0.217 70 A C 2.318 179.758 177.584 -0.241 0.000 1.186 70 A CA 2.404 54.318 52.037 -0.205 0.000 0.624 70 A CB -1.414 17.514 19.000 -0.120 0.000 0.822 70 A HN 0.452 nan 8.150 nan 0.000 0.444 71 T N -0.245 114.142 114.554 -0.279 0.000 2.635 71 T HA -0.166 4.185 4.350 0.001 0.000 0.267 71 T C 1.665 176.197 174.700 -0.280 0.000 1.040 71 T CA 1.932 63.888 62.100 -0.240 0.000 1.156 71 T CB -0.294 68.448 68.868 -0.211 0.000 0.863 71 T HN 0.487 nan 8.240 nan 0.000 0.430 72 E N 0.499 120.415 120.200 -0.474 0.000 2.512 72 E HA 0.088 4.438 4.350 0.001 0.000 0.195 72 E C 0.201 176.638 176.600 -0.272 0.000 1.083 72 E CA 0.022 56.198 56.400 -0.374 0.000 0.873 72 E CB -0.310 29.071 29.700 -0.532 0.000 0.897 72 E HN 0.300 nan 8.360 nan 0.000 0.514 73 Q N -0.811 118.841 119.800 -0.246 0.000 2.463 73 Q HA -0.179 4.162 4.340 0.001 0.000 0.299 73 Q C -0.591 175.308 176.000 -0.167 0.000 1.353 73 Q CA 0.960 56.660 55.803 -0.171 0.000 0.828 73 Q CB -1.730 26.936 28.738 -0.119 0.000 1.157 73 Q HN 0.414 nan 8.270 nan 0.000 0.436 74 L N -3.644 117.451 121.223 -0.212 0.000 2.508 74 L HA 0.439 4.779 4.340 0.001 0.000 0.276 74 L C 0.681 177.463 176.870 -0.147 0.000 1.456 74 L CA 0.034 54.777 54.840 -0.162 0.000 0.693 74 L CB 0.065 42.032 42.059 -0.153 0.000 0.965 74 L HN 0.172 nan 8.230 nan 0.000 0.517 75 T N -4.670 109.810 114.554 -0.124 0.000 3.043 75 T HA 0.078 4.428 4.350 0.001 0.000 0.263 75 T C 1.212 175.882 174.700 -0.051 0.000 1.094 75 T CA 0.720 62.769 62.100 -0.086 0.000 1.127 75 T CB 0.027 68.846 68.868 -0.081 0.000 0.905 75 T HN 0.459 nan 8.240 nan 0.000 0.490 76 E N 1.215 121.382 120.200 -0.054 0.000 2.482 76 E HA 0.063 4.414 4.350 0.001 0.000 0.196 76 E C 1.980 178.563 176.600 -0.028 0.000 1.047 76 E CA 0.207 56.581 56.400 -0.042 0.000 0.869 76 E CB -0.012 29.659 29.700 -0.049 0.000 0.836 76 E HN 0.569 nan 8.360 nan 0.000 0.520 77 R N 0.184 120.671 120.500 -0.022 0.000 2.297 77 R HA 0.201 4.542 4.340 0.001 0.000 0.197 77 R C 0.761 177.073 176.300 0.020 0.000 0.943 77 R CA 0.152 56.250 56.100 -0.002 0.000 1.038 77 R CB 0.522 30.823 30.300 0.001 0.000 0.957 77 R HN 0.039 nan 8.270 nan 0.000 0.484 78 I N 1.667 122.252 120.570 0.026 0.000 2.353 78 I HA 0.187 4.357 4.170 0.001 0.000 0.293 78 I C -0.129 176.015 176.117 0.044 0.000 0.992 78 I CA -0.209 61.121 61.300 0.050 0.000 1.268 78 I CB 1.462 39.504 38.000 0.070 0.000 1.387 78 I HN -0.010 nan 8.210 nan 0.000 0.478 79 E N 6.204 126.436 120.200 0.054 0.000 2.288 79 E HA 0.587 4.938 4.350 0.001 0.000 0.268 79 E C -1.184 175.463 176.600 0.079 0.000 0.885 79 E CA -0.862 55.575 56.400 0.061 0.000 0.767 79 E CB 3.165 32.905 29.700 0.067 0.000 1.220 79 E HN 0.324 nan 8.360 nan 0.000 0.427 80 I N 2.863 123.478 120.570 0.076 0.000 2.410 80 I HA 0.164 4.335 4.170 0.001 0.000 0.286 80 I C -0.338 175.783 176.117 0.006 0.000 1.009 80 I CA -0.903 60.439 61.300 0.070 0.000 1.111 80 I CB 1.090 39.165 38.000 0.125 0.000 1.262 80 I HN 0.487 nan 8.210 nan 0.000 0.443 81 L N 6.548 127.755 121.223 -0.027 0.000 2.559 81 L HA 0.429 4.769 4.340 0.001 0.000 0.274 81 L C 0.479 177.108 176.870 -0.403 0.000 1.205 81 L CA 0.888 55.639 54.840 -0.147 0.000 0.907 81 L CB 0.154 42.106 42.059 -0.179 0.000 1.153 81 L HN 0.762 nan 8.230 nan 0.000 0.490 82 G N 3.756 112.272 108.800 -0.473 0.000 2.630 82 G HA2 0.676 4.637 3.960 0.001 0.000 0.296 82 G HA3 0.676 4.637 3.960 0.001 0.000 0.296 82 G C -1.483 172.949 174.900 -0.781 0.000 1.285 82 G CA -0.626 44.126 45.100 -0.579 0.000 0.958 82 G HN 0.457 nan 8.290 nan 0.000 0.479 83 F N -1.137 118.834 119.950 0.034 0.000 2.618 83 F HA 0.506 5.034 4.527 0.001 0.000 0.332 83 F C 0.245 176.103 175.800 0.097 0.000 1.061 83 F CA -1.131 56.910 58.000 0.069 0.000 0.974 83 F CB 2.092 41.122 39.000 0.050 0.000 1.310 83 F HN 0.177 nan 8.300 nan 0.000 0.491 84 V N 1.668 121.790 119.914 0.347 0.000 2.276 84 V HA 0.150 4.271 4.120 0.001 0.000 0.249 84 V C -0.689 175.558 176.094 0.256 0.000 1.160 84 V CA -0.057 62.398 62.300 0.259 0.000 1.042 84 V CB -0.699 31.296 31.823 0.286 0.000 1.224 84 V HN 0.802 nan 8.190 nan 0.000 0.496 85 D N 1.782 122.328 120.400 0.243 0.000 2.636 85 D HA 0.372 5.013 4.640 0.001 0.000 0.270 85 D C 1.018 177.455 176.300 0.229 0.000 1.430 85 D CA 0.360 54.484 54.000 0.206 0.000 0.796 85 D CB 0.589 41.499 40.800 0.183 0.000 1.117 85 D HN 0.559 nan 8.370 nan 0.000 0.480 86 G N 2.491 111.481 108.800 0.316 0.000 3.031 86 G HA2 -0.400 3.560 3.960 0.001 0.000 0.289 86 G HA3 -0.400 3.560 3.960 0.001 0.000 0.289 86 G C 0.869 176.124 174.900 0.591 0.000 1.393 86 G CA 0.477 45.878 45.100 0.502 0.000 1.010 86 G HN 0.513 nan 8.290 nan 0.000 0.579 87 N N 1.374 120.337 118.700 0.437 0.000 2.407 87 N HA 0.088 4.828 4.740 0.001 0.000 0.182 87 N C 1.793 177.542 175.510 0.399 0.000 1.079 87 N CA 1.252 54.610 53.050 0.512 0.000 0.882 87 N CB -0.179 38.516 38.487 0.346 0.000 1.106 87 N HN 0.675 nan 8.380 nan 0.000 0.461 88 K N 0.576 121.145 120.400 0.281 0.000 2.034 88 K HA -0.100 4.221 4.320 0.001 0.000 0.214 88 K C 1.883 178.634 176.600 0.252 0.000 1.051 88 K CA 2.285 58.715 56.287 0.238 0.000 0.931 88 K CB -0.404 32.204 32.500 0.180 0.000 0.715 88 K HN 0.131 nan 8.250 nan 0.000 0.446 89 T N 1.051 115.745 114.554 0.232 0.000 2.652 89 T HA -0.119 4.232 4.350 0.001 0.000 0.267 89 T C 1.998 176.815 174.700 0.195 0.000 1.039 89 T CA 1.464 63.687 62.100 0.204 0.000 1.153 89 T CB -0.191 68.783 68.868 0.177 0.000 0.863 89 T HN -0.035 nan 8.240 nan 0.000 0.428 90 V N 1.953 121.947 119.914 0.133 0.000 2.568 90 V HA -0.162 3.958 4.120 0.001 0.000 0.253 90 V C 2.216 178.313 176.094 0.005 0.000 1.072 90 V CA 1.640 63.938 62.300 -0.004 0.000 1.084 90 V CB -0.598 31.090 31.823 -0.226 0.000 0.676 90 V HN 0.430 nan 8.190 nan 0.000 0.469 91 D N -1.293 119.180 120.400 0.123 0.000 2.103 91 D HA -0.181 4.459 4.640 0.001 0.000 0.199 91 D C 1.702 178.098 176.300 0.160 0.000 0.978 91 D CA 1.180 55.254 54.000 0.124 0.000 0.829 91 D CB -0.299 40.616 40.800 0.192 0.000 0.981 91 D HN 0.611 nan 8.370 nan 0.000 0.464 92 W N 1.438 122.764 121.300 0.043 0.000 2.338 92 W HA -0.130 4.530 4.660 0.000 0.000 0.304 92 W C 2.057 178.588 176.519 0.021 0.000 1.212 92 W CA 1.246 58.617 57.345 0.044 0.000 1.264 92 W CB -0.182 29.321 29.460 0.072 0.000 1.142 92 W HN -0.115 nan 8.180 nan 0.000 0.512 93 I N 0.308 121.143 120.570 0.442 0.000 2.439 93 I HA -0.261 3.910 4.170 0.001 0.000 0.251 93 I C 2.479 178.625 176.117 0.049 0.000 1.139 93 I CA 1.269 62.739 61.300 0.283 0.000 1.438 93 I CB -0.656 37.473 38.000 0.215 0.000 1.085 93 I HN -0.030 nan 8.210 nan 0.000 0.427 94 K N 1.089 121.493 120.400 0.006 0.000 2.057 94 K HA -0.222 4.099 4.320 0.001 0.000 0.207 94 K C 1.557 178.110 176.600 -0.078 0.000 1.049 94 K CA 1.946 58.202 56.287 -0.053 0.000 0.931 94 K CB 0.011 32.468 32.500 -0.071 0.000 0.714 94 K HN 0.171 nan 8.250 nan 0.000 0.440 95 D N -0.077 120.257 120.400 -0.111 0.000 2.117 95 D HA -0.141 4.499 4.640 0.001 0.000 0.198 95 D C 1.985 178.141 176.300 -0.240 0.000 0.982 95 D CA 1.583 55.477 54.000 -0.177 0.000 0.828 95 D CB -0.191 40.465 40.800 -0.240 0.000 0.967 95 D HN 0.289 nan 8.370 nan 0.000 0.464 96 S N -0.932 114.568 115.700 -0.334 0.000 2.400 96 S HA -0.075 4.395 4.470 0.001 0.000 0.232 96 S C 1.963 176.475 174.600 -0.147 0.000 1.025 96 S CA 1.765 59.765 58.200 -0.333 0.000 0.993 96 S CB -0.265 62.746 63.200 -0.314 0.000 0.808 96 S HN 0.406 nan 8.310 nan 0.000 0.478 97 G N 0.613 109.356 108.800 -0.095 0.000 2.218 97 G HA2 -0.001 3.959 3.960 0.001 0.000 0.216 97 G HA3 -0.001 3.959 3.960 0.001 0.000 0.216 97 G C 0.289 175.171 174.900 -0.030 0.000 0.994 97 G CA 0.026 45.091 45.100 -0.058 0.000 0.637 97 G HN 1.375 nan 8.290 nan 0.000 0.505 98 A N 0.143 122.959 122.820 -0.007 0.000 2.466 98 A HA 0.615 4.936 4.320 0.001 0.000 0.238 98 A C 1.197 178.781 177.584 0.000 0.000 1.074 98 A CA 0.959 53.009 52.037 0.021 0.000 0.774 98 A CB 0.355 19.401 19.000 0.077 0.000 1.015 98 A HN 0.178 nan 8.150 nan 0.000 0.498 99 K N 0.343 120.739 120.400 -0.007 0.000 2.374 99 K HA 0.289 4.610 4.320 0.001 0.000 0.202 99 K C -0.699 175.883 176.600 -0.030 0.000 1.040 99 K CA 0.372 56.643 56.287 -0.028 0.000 1.085 99 K CB 0.726 33.203 32.500 -0.038 0.000 0.873 99 K HN 0.448 nan 8.250 nan 0.000 0.539 100 V N 1.474 121.381 119.914 -0.012 0.000 2.789 100 V HA 0.286 4.406 4.120 0.001 0.000 0.311 100 V C 0.960 177.048 176.094 -0.009 0.000 1.073 100 V CA -0.670 61.616 62.300 -0.022 0.000 0.921 100 V CB 2.716 34.530 31.823 -0.016 0.000 1.009 100 V HN -0.025 nan 8.190 nan 0.000 0.426 101 L N 2.308 123.508 121.223 -0.040 0.000 2.129 101 L HA 0.382 4.723 4.340 0.001 0.000 0.200 101 L C 0.638 177.490 176.870 -0.029 0.000 1.159 101 L CA 0.724 55.540 54.840 -0.041 0.000 0.795 101 L CB 0.077 42.091 42.059 -0.074 0.000 0.951 101 L HN 0.992 nan 8.230 nan 0.000 0.463 102 N N 0.806 119.458 118.700 -0.080 0.000 2.846 102 N HA -0.132 4.608 4.740 0.001 0.000 0.262 102 N C -0.688 174.833 175.510 0.019 0.000 1.137 102 N CA -0.130 52.894 53.050 -0.043 0.000 0.666 102 N CB -1.013 37.595 38.487 0.203 0.000 0.945 102 N HN 0.154 nan 8.380 nan 0.000 0.567 103 L N 2.067 123.250 121.223 -0.067 0.000 2.367 103 L HA 0.275 4.615 4.340 0.001 0.000 0.275 103 L C 0.455 177.374 176.870 0.082 0.000 1.129 103 L CA -0.023 54.799 54.840 -0.031 0.000 0.839 103 L CB 0.788 42.809 42.059 -0.064 0.000 1.133 103 L HN 0.386 nan 8.230 nan 0.000 0.453 104 L N 5.585 126.841 121.223 0.055 0.000 2.312 104 L HA 0.225 4.566 4.340 0.001 0.000 0.287 104 L C 0.213 177.231 176.870 0.246 0.000 1.091 104 L CA -0.144 54.775 54.840 0.132 0.000 0.846 104 L CB 1.082 43.158 42.059 0.028 0.000 1.219 104 L HN 0.693 nan 8.230 nan 0.000 0.439 105 T N 1.071 115.796 114.554 0.285 0.000 2.918 105 T HA 0.434 4.785 4.350 0.001 0.000 0.286 105 T C -0.174 174.742 174.700 0.360 0.000 1.026 105 T CA -1.130 61.230 62.100 0.434 0.000 1.031 105 T CB 1.862 70.977 68.868 0.412 0.000 1.046 105 T HN 0.218 nan 8.240 nan 0.000 0.479 106 K N 2.027 122.605 120.400 0.297 0.000 2.378 106 K HA 0.280 4.601 4.320 0.001 0.000 0.288 106 K C 1.192 178.021 176.600 0.383 0.000 1.057 106 K CA -0.140 56.276 56.287 0.215 0.000 0.971 106 K CB 0.631 33.104 32.500 -0.046 0.000 0.975 106 K HN 0.945 nan 8.250 nan 0.000 0.475 107 G N 1.085 110.099 108.800 0.355 0.000 3.189 107 G HA2 -0.024 3.937 3.960 0.001 0.000 0.225 107 G HA3 -0.024 3.937 3.960 0.001 0.000 0.225 107 G C 0.001 175.186 174.900 0.476 0.000 1.159 107 G CA -0.138 45.211 45.100 0.415 0.000 0.763 107 G HN 0.536 nan 8.290 nan 0.000 0.549 108 S N -0.871 115.093 115.700 0.440 0.000 2.571 108 S HA 0.410 4.880 4.470 0.001 0.000 0.284 108 S C 0.758 175.401 174.600 0.072 0.000 1.128 108 S CA -0.691 57.696 58.200 0.312 0.000 0.970 108 S CB 1.980 65.246 63.200 0.111 0.000 1.039 108 S HN -0.043 nan 8.310 nan 0.000 0.485 109 L N 2.002 123.164 121.223 -0.102 0.000 2.081 109 L HA -0.170 4.170 4.340 0.001 0.000 0.212 109 L C 2.751 179.494 176.870 -0.211 0.000 1.080 109 L CA 1.938 56.470 54.840 -0.514 0.000 0.754 109 L CB -0.441 41.477 42.059 -0.236 0.000 0.893 109 L HN 1.026 nan 8.230 nan 0.000 0.433 110 H N -1.131 117.886 119.070 -0.090 0.000 2.321 110 H HA -0.246 4.310 4.556 0.001 0.000 0.300 110 H C 2.129 177.471 175.328 0.024 0.000 1.087 110 H CA 2.337 58.372 56.048 -0.022 0.000 1.319 110 H CB -0.014 29.768 29.762 0.033 0.000 1.379 110 H HN 0.424 nan 8.280 nan 0.000 0.501 111 H N 0.172 119.278 119.070 0.059 0.000 2.321 111 H HA -0.101 4.456 4.556 0.001 0.000 0.300 111 H C 2.352 177.590 175.328 -0.150 0.000 1.087 111 H CA 1.314 57.365 56.048 0.005 0.000 1.319 111 H CB -0.474 29.333 29.762 0.074 0.000 1.379 111 H HN 0.291 nan 8.280 nan 0.000 0.501 112 L N 1.105 122.259 121.223 -0.115 0.000 2.081 112 L HA -0.196 4.144 4.340 0.001 0.000 0.212 112 L C 1.703 178.425 176.870 -0.246 0.000 1.080 112 L CA 1.895 56.564 54.840 -0.285 0.000 0.754 112 L CB -0.410 41.364 42.059 -0.475 0.000 0.893 112 L HN 0.351 nan 8.230 nan 0.000 0.433 113 E N -0.960 119.092 120.200 -0.247 0.000 2.086 113 E HA -0.096 4.254 4.350 0.001 0.000 0.190 113 E C 1.733 178.205 176.600 -0.213 0.000 0.975 113 E CA 0.562 56.834 56.400 -0.214 0.000 0.813 113 E CB -0.054 29.518 29.700 -0.214 0.000 0.768 113 E HN 0.363 nan 8.360 nan 0.000 0.457 114 K N 0.843 121.069 120.400 -0.291 0.000 2.504 114 K HA -0.043 4.278 4.320 0.001 0.000 0.195 114 K C 1.516 177.996 176.600 -0.199 0.000 1.036 114 K CA 0.817 56.943 56.287 -0.269 0.000 0.984 114 K CB 0.070 32.338 32.500 -0.386 0.000 0.788 114 K HN 0.256 nan 8.250 nan 0.000 0.488 115 Q N -0.939 118.749 119.800 -0.187 0.000 2.369 115 Q HA 0.280 4.621 4.340 0.001 0.000 0.254 115 Q C 1.596 177.540 176.000 -0.093 0.000 0.858 115 Q CA 0.059 55.776 55.803 -0.144 0.000 0.961 115 Q CB 0.756 29.395 28.738 -0.166 0.000 1.119 115 Q HN 0.112 nan 8.270 nan 0.000 0.538 116 L N -1.926 119.239 121.223 -0.095 0.000 2.663 116 L HA 0.377 4.718 4.340 0.001 0.000 0.218 116 L C 0.930 177.775 176.870 -0.042 0.000 1.043 116 L CA 0.481 55.295 54.840 -0.044 0.000 0.876 116 L CB 0.475 42.517 42.059 -0.027 0.000 1.263 116 L HN 0.270 nan 8.230 nan 0.000 0.486 117 G N 2.149 110.902 108.800 -0.077 0.000 2.256 117 G HA2 -0.242 3.718 3.960 0.001 0.000 0.272 117 G HA3 -0.242 3.718 3.960 0.001 0.000 0.272 117 G C -0.103 174.775 174.900 -0.036 0.000 1.076 117 G CA 0.296 45.356 45.100 -0.067 0.000 0.882 117 G HN 0.321 nan 8.290 nan 0.000 0.497 118 K N -0.584 119.798 120.400 -0.029 0.000 2.352 118 K HA 0.667 4.988 4.320 0.001 0.000 0.240 118 K C 0.198 176.795 176.600 -0.006 0.000 1.017 118 K CA -0.764 55.535 56.287 0.020 0.000 0.851 118 K CB 1.382 33.954 32.500 0.119 0.000 1.261 118 K HN 0.080 nan 8.250 nan 0.000 0.451 119 T N 2.433 116.994 114.554 0.011 0.000 2.910 119 T HA 0.091 4.442 4.350 0.001 0.000 0.293 119 T C -1.885 172.788 174.700 -0.045 0.000 1.015 119 T CA -1.486 60.597 62.100 -0.029 0.000 1.094 119 T CB 1.155 70.004 68.868 -0.031 0.000 0.968 119 T HN 0.275 nan 8.240 nan 0.000 0.521 120 P HA -0.140 nan 4.420 nan 0.000 0.216 120 P C 1.399 178.241 177.300 -0.763 0.000 1.157 120 P CA 1.364 64.235 63.100 -0.382 0.000 0.880 120 P CB 0.177 31.702 31.700 -0.291 0.000 0.791 121 K N -0.698 119.457 120.400 -0.407 0.000 2.148 121 K HA -0.171 4.149 4.320 0.001 0.000 0.204 121 K C 2.161 178.751 176.600 -0.016 0.000 1.050 121 K CA 1.161 57.325 56.287 -0.206 0.000 0.942 121 K CB -0.259 32.185 32.500 -0.093 0.000 0.724 121 K HN 0.199 nan 8.250 nan 0.000 0.446 122 E N 0.384 120.591 120.200 0.011 0.000 2.031 122 E HA -0.201 4.150 4.350 0.001 0.000 0.193 122 E C 1.752 178.458 176.600 0.178 0.000 0.994 122 E CA 1.271 57.720 56.400 0.082 0.000 0.800 122 E CB -0.117 29.627 29.700 0.073 0.000 0.752 122 E HN 0.263 nan 8.360 nan 0.000 0.447 123 F N -0.007 120.003 119.950 0.100 0.000 2.186 123 F HA -0.095 4.432 4.527 0.001 0.000 0.299 123 F C 1.671 177.724 175.800 0.422 0.000 1.090 123 F CA 1.202 59.341 58.000 0.231 0.000 1.307 123 F CB -0.160 38.994 39.000 0.256 0.000 1.019 123 F HN 0.040 nan 8.300 nan 0.000 0.489 124 F N -0.174 119.862 119.950 0.144 0.000 2.333 124 F HA -0.228 4.300 4.527 0.001 0.000 0.300 124 F C 2.240 178.115 175.800 0.125 0.000 1.083 124 F CA 0.876 58.968 58.000 0.154 0.000 1.395 124 F CB -0.576 38.606 39.000 0.302 0.000 1.056 124 F HN -0.011 nan 8.300 nan 0.000 0.529 125 T N -0.943 113.754 114.554 0.239 0.000 2.809 125 T HA -0.142 4.209 4.350 0.001 0.000 0.260 125 T C 1.419 176.187 174.700 0.112 0.000 1.039 125 T CA 1.121 63.317 62.100 0.159 0.000 1.141 125 T CB -0.266 68.663 68.868 0.102 0.000 0.869 125 T HN 0.170 nan 8.240 nan 0.000 0.437 126 D N 0.996 121.417 120.400 0.035 0.000 2.149 126 D HA -0.071 4.570 4.640 0.001 0.000 0.198 126 D C 2.228 178.532 176.300 0.007 0.000 0.990 126 D CA 0.762 54.782 54.000 0.034 0.000 0.839 126 D CB -0.279 40.516 40.800 -0.009 0.000 0.948 126 D HN 0.189 nan 8.370 nan 0.000 0.460 127 V N 0.824 120.622 119.914 -0.194 0.000 2.261 127 V HA -0.206 3.914 4.120 0.001 0.000 0.246 127 V C 2.583 178.621 176.094 -0.094 0.000 1.047 127 V CA 1.565 63.734 62.300 -0.217 0.000 1.015 127 V CB -0.522 31.069 31.823 -0.386 0.000 0.642 127 V HN 0.128 nan 8.190 nan 0.000 0.446 128 S N -0.569 115.127 115.700 -0.006 0.000 2.400 128 S HA -0.200 4.270 4.470 0.001 0.000 0.232 128 S C 1.736 176.373 174.600 0.063 0.000 1.025 128 S CA 1.928 60.145 58.200 0.029 0.000 0.993 128 S CB -0.445 62.851 63.200 0.161 0.000 0.808 128 S HN 0.647 nan 8.310 nan 0.000 0.478 129 F N 1.914 121.867 119.950 0.005 0.000 2.113 129 F HA -0.087 4.441 4.527 0.001 0.000 0.297 129 F C 2.015 177.854 175.800 0.065 0.000 1.103 129 F CA 1.028 59.043 58.000 0.025 0.000 1.248 129 F CB -0.315 38.690 39.000 0.008 0.000 0.999 129 F HN -0.039 nan 8.300 nan 0.000 0.475 130 V N 1.143 120.972 119.914 -0.142 0.000 2.407 130 V HA -0.302 3.818 4.120 0.001 0.000 0.248 130 V C 2.393 178.385 176.094 -0.169 0.000 1.055 130 V CA 1.998 64.198 62.300 -0.167 0.000 1.049 130 V CB -0.631 31.207 31.823 0.025 0.000 0.662 130 V HN 0.411 nan 8.190 nan 0.000 0.455 131 I N -0.574 119.913 120.570 -0.139 0.000 2.252 131 I HA -0.153 4.017 4.170 0.001 0.000 0.245 131 I C 2.729 178.774 176.117 -0.120 0.000 1.102 131 I CA 1.196 62.418 61.300 -0.131 0.000 1.385 131 I CB -0.345 37.570 38.000 -0.141 0.000 1.064 131 I HN 0.297 nan 8.210 nan 0.000 0.414 132 E N 0.573 120.699 120.200 -0.124 0.000 2.031 132 E HA -0.263 4.088 4.350 0.001 0.000 0.193 132 E C 2.103 178.650 176.600 -0.087 0.000 0.994 132 E CA 1.569 57.919 56.400 -0.084 0.000 0.800 132 E CB -0.450 29.217 29.700 -0.056 0.000 0.752 132 E HN 0.424 nan 8.360 nan 0.000 0.447 133 Y N 1.054 121.105 120.300 -0.416 0.000 2.207 133 Y HA -0.190 4.360 4.550 0.001 0.000 0.287 133 Y C 2.076 177.849 175.900 -0.212 0.000 1.156 133 Y CA 1.326 59.196 58.100 -0.384 0.000 1.182 133 Y CB -0.709 37.330 38.460 -0.701 0.000 0.979 133 Y HN 0.036 nan 8.280 nan 0.000 0.521 134 A N 0.289 122.975 122.820 -0.224 0.000 1.873 134 A HA -0.150 4.171 4.320 0.001 0.000 0.215 134 A C 2.402 179.880 177.584 -0.177 0.000 1.186 134 A CA 1.860 53.755 52.037 -0.238 0.000 0.616 134 A CB -1.083 17.821 19.000 -0.159 0.000 0.823 134 A HN 0.481 nan 8.150 nan 0.000 0.442 135 I N -0.542 119.956 120.570 -0.120 0.000 2.286 135 I HA -0.262 3.908 4.170 0.001 0.000 0.248 135 I C 2.564 178.633 176.117 -0.080 0.000 1.115 135 I CA 1.742 62.991 61.300 -0.085 0.000 1.392 135 I CB -0.306 37.666 38.000 -0.048 0.000 1.065 135 I HN 0.382 nan 8.210 nan 0.000 0.418 136 K N 0.747 121.107 120.400 -0.068 0.000 2.097 136 K HA -0.126 4.194 4.320 0.001 0.000 0.206 136 K C 1.780 178.333 176.600 -0.078 0.000 1.049 136 K CA 1.346 57.614 56.287 -0.032 0.000 0.933 136 K CB 0.053 32.587 32.500 0.056 0.000 0.717 136 K HN 0.143 nan 8.250 nan 0.000 0.442 137 S N -0.540 115.053 115.700 -0.178 0.000 2.671 137 S HA 0.124 4.595 4.470 0.001 0.000 0.220 137 S C 0.715 175.234 174.600 -0.136 0.000 0.951 137 S CA 0.544 58.624 58.200 -0.200 0.000 0.932 137 S CB 0.626 63.603 63.200 -0.372 0.000 0.777 137 S HN 0.639 nan 8.310 nan 0.000 0.508 138 G N 1.094 109.830 108.800 -0.107 0.000 2.159 138 G HA2 -0.223 3.737 3.960 0.001 0.000 0.256 138 G HA3 -0.223 3.737 3.960 0.001 0.000 0.256 138 G C 0.047 174.895 174.900 -0.086 0.000 0.977 138 G CA 0.082 45.131 45.100 -0.086 0.000 0.652 138 G HN 0.461 nan 8.290 nan 0.000 0.531 139 L N -0.794 120.368 121.223 -0.100 0.000 2.448 139 L HA 0.689 5.030 4.340 0.001 0.000 0.258 139 L C 0.783 177.600 176.870 -0.088 0.000 1.104 139 L CA -0.859 53.927 54.840 -0.089 0.000 0.800 139 L CB 0.817 42.819 42.059 -0.095 0.000 1.241 139 L HN -0.040 nan 8.230 nan 0.000 0.472 140 K N 0.792 121.142 120.400 -0.084 0.000 2.328 140 K HA 0.690 5.011 4.320 0.001 0.000 0.246 140 K C -1.500 175.035 176.600 -0.108 0.000 0.955 140 K CA -0.799 55.432 56.287 -0.093 0.000 0.817 140 K CB 2.490 34.937 32.500 -0.088 0.000 1.208 140 K HN 0.227 nan 8.250 nan 0.000 0.432 141 I N 1.465 121.955 120.570 -0.134 0.000 2.498 141 I HA 0.289 4.460 4.170 0.001 0.000 0.290 141 I C -0.578 175.387 176.117 -0.253 0.000 1.032 141 I CA -0.664 60.534 61.300 -0.171 0.000 1.073 141 I CB 1.632 39.533 38.000 -0.165 0.000 1.251 141 I HN 0.367 nan 8.210 nan 0.000 0.426 142 N N 4.087 122.588 118.700 -0.332 0.000 2.361 142 N HA 0.673 5.414 4.740 0.001 0.000 0.302 142 N C -1.242 173.854 175.510 -0.690 0.000 1.074 142 N CA -0.471 52.204 53.050 -0.625 0.000 0.850 142 N CB 2.795 40.812 38.487 -0.783 0.000 1.228 142 N HN 0.236 nan 8.380 nan 0.000 0.491 143 V N 2.524 121.949 119.914 -0.815 0.000 2.487 143 V HA 0.343 4.463 4.120 0.001 0.000 0.298 143 V C -0.783 175.012 176.094 -0.498 0.000 1.028 143 V CA -0.744 61.244 62.300 -0.520 0.000 0.860 143 V CB 0.823 32.447 31.823 -0.332 0.000 0.991 143 V HN 0.521 nan 8.190 nan 0.000 0.427 144 Y N 4.426 124.611 120.300 -0.191 0.000 2.316 144 Y HA 0.452 5.003 4.550 0.001 0.000 0.331 144 Y C 0.567 176.486 175.900 0.031 0.000 1.083 144 Y CA -0.406 57.700 58.100 0.010 0.000 1.206 144 Y CB 1.324 39.832 38.460 0.080 0.000 1.195 144 Y HN 0.470 nan 8.280 nan 0.000 0.497 145 L N 4.369 125.728 121.223 0.227 0.000 2.556 145 L HA 0.233 4.573 4.340 0.001 0.000 0.245 145 L C 0.254 177.306 176.870 0.303 0.000 1.174 145 L CA -0.290 54.689 54.840 0.231 0.000 1.117 145 L CB 0.039 42.206 42.059 0.180 0.000 1.409 145 L HN 0.652 nan 8.230 nan 0.000 0.411 146 E N 1.932 122.292 120.200 0.267 0.000 2.653 146 E HA -0.214 4.136 4.350 0.001 0.000 0.264 146 E C 0.488 177.182 176.600 0.157 0.000 0.949 146 E CA 0.451 56.970 56.400 0.198 0.000 0.953 146 E CB 0.362 30.171 29.700 0.181 0.000 0.925 146 E HN 0.498 nan 8.360 nan 0.000 0.475 147 D N 2.818 123.270 120.400 0.085 0.000 3.012 147 D HA -0.237 4.403 4.640 0.001 0.000 0.222 147 D C 0.167 176.559 176.300 0.154 0.000 1.167 147 D CA 1.202 55.179 54.000 -0.039 0.000 0.854 147 D CB -1.419 39.043 40.800 -0.563 0.000 1.107 147 D HN 0.721 nan 8.370 nan 0.000 0.421 148 W N 1.103 122.478 121.300 0.125 0.000 2.350 148 W HA -0.182 4.479 4.660 0.001 0.000 0.289 148 W C 2.285 179.002 176.519 0.329 0.000 1.215 148 W CA 2.509 59.991 57.345 0.227 0.000 1.236 148 W CB -0.675 28.931 29.460 0.243 0.000 1.130 148 W HN 0.204 nan 8.180 nan 0.000 0.541 149 S N -0.027 115.830 115.700 0.261 0.000 2.442 149 S HA -0.200 4.271 4.470 0.001 0.000 0.236 149 S C 1.519 175.944 174.600 -0.293 0.000 1.007 149 S CA 1.406 59.607 58.200 0.002 0.000 0.965 149 S CB -0.605 62.735 63.200 0.232 0.000 0.773 149 S HN 0.391 nan 8.310 nan 0.000 0.504 150 N N 1.161 119.750 118.700 -0.185 0.000 2.368 150 N HA 0.194 4.934 4.740 0.001 0.000 0.178 150 N C 1.765 177.140 175.510 -0.225 0.000 1.076 150 N CA 0.844 53.751 53.050 -0.239 0.000 0.889 150 N CB -0.400 37.993 38.487 -0.158 0.000 1.040 150 N HN 0.537 nan 8.380 nan 0.000 0.463 151 G N 1.102 109.831 108.800 -0.118 0.000 2.414 151 G HA2 -0.210 3.751 3.960 0.001 0.000 0.215 151 G HA3 -0.210 3.751 3.960 0.001 0.000 0.215 151 G C 1.225 176.111 174.900 -0.024 0.000 1.188 151 G CA 0.533 45.650 45.100 0.028 0.000 0.783 151 G HN 0.406 nan 8.290 nan 0.000 0.537 152 F N 0.617 120.401 119.950 -0.277 0.000 2.604 152 F HA 0.319 4.846 4.527 0.001 0.000 0.298 152 F C 2.286 177.984 175.800 -0.169 0.000 1.131 152 F CA 0.380 58.243 58.000 -0.228 0.000 1.457 152 F CB 0.040 38.802 39.000 -0.397 0.000 1.095 152 F HN -0.013 nan 8.300 nan 0.000 0.574 153 R N -0.135 119.878 120.500 -0.813 0.000 2.206 153 R HA 0.153 4.494 4.340 0.001 0.000 0.198 153 R C 0.927 177.060 176.300 -0.279 0.000 0.986 153 R CA 0.727 56.451 56.100 -0.627 0.000 1.029 153 R CB -0.163 29.665 30.300 -0.788 0.000 0.966 153 R HN 0.264 nan 8.270 nan 0.000 0.487 154 N N -0.359 118.219 118.700 -0.203 0.000 2.564 154 N HA -0.016 4.724 4.740 0.001 0.000 0.202 154 N C 0.059 175.562 175.510 -0.012 0.000 1.052 154 N CA 0.672 53.666 53.050 -0.093 0.000 0.872 154 N CB 0.792 39.226 38.487 -0.089 0.000 1.303 154 N HN -0.024 nan 8.380 nan 0.000 0.440 155 S N 0.153 115.874 115.700 0.035 0.000 2.327 155 S HA 0.313 4.784 4.470 0.001 0.000 0.203 155 S C -2.171 172.536 174.600 0.178 0.000 1.326 155 S CA -1.030 57.241 58.200 0.118 0.000 1.248 155 S CB 1.207 64.501 63.200 0.157 0.000 1.199 155 S HN 0.035 nan 8.310 nan 0.000 0.422 156 P HA -0.159 nan 4.420 nan 0.000 0.218 156 P C 0.550 177.957 177.300 0.179 0.000 1.146 156 P CA 1.186 64.382 63.100 0.161 0.000 0.813 156 P CB 0.177 31.953 31.700 0.127 0.000 0.778 157 D N -0.762 119.741 120.400 0.173 0.000 2.077 157 D HA -0.183 4.458 4.640 0.001 0.000 0.196 157 D C 2.032 178.470 176.300 0.229 0.000 0.986 157 D CA 1.092 55.198 54.000 0.177 0.000 0.829 157 D CB -1.054 39.839 40.800 0.153 0.000 0.983 157 D HN 0.147 nan 8.370 nan 0.000 0.453 158 Y N 2.199 122.594 120.300 0.158 0.000 2.139 158 Y HA -0.264 4.286 4.550 0.001 0.000 0.282 158 Y C 2.174 178.245 175.900 0.285 0.000 1.179 158 Y CA 1.133 59.358 58.100 0.208 0.000 1.161 158 Y CB -0.500 38.060 38.460 0.166 0.000 0.970 158 Y HN -0.213 nan 8.280 nan 0.000 0.511 159 V N 0.756 120.738 119.914 0.113 0.000 2.358 159 V HA -0.275 3.845 4.120 0.001 0.000 0.246 159 V C 2.486 178.640 176.094 0.100 0.000 1.047 159 V CA 2.264 64.612 62.300 0.081 0.000 1.035 159 V CB -0.640 31.342 31.823 0.265 0.000 0.658 159 V HN 0.354 nan 8.190 nan 0.000 0.452 160 K N 0.542 121.036 120.400 0.156 0.000 2.148 160 K HA -0.166 4.154 4.320 0.001 0.000 0.204 160 K C 2.389 179.100 176.600 0.185 0.000 1.050 160 K CA 1.674 58.074 56.287 0.189 0.000 0.942 160 K CB -0.113 32.499 32.500 0.186 0.000 0.724 160 K HN 0.639 nan 8.250 nan 0.000 0.446 161 S N 0.942 116.748 115.700 0.177 0.000 2.371 161 S HA -0.134 4.337 4.470 0.001 0.000 0.224 161 S C 2.065 176.767 174.600 0.171 0.000 1.029 161 S CA 0.610 58.959 58.200 0.248 0.000 0.978 161 S CB -0.530 62.885 63.200 0.359 0.000 0.833 161 S HN 0.375 nan 8.310 nan 0.000 0.466 162 L N 1.371 122.605 121.223 0.017 0.000 2.046 162 L HA -0.062 4.278 4.340 0.001 0.000 0.208 162 L C 2.459 179.165 176.870 -0.274 0.000 1.077 162 L CA 1.465 56.092 54.840 -0.355 0.000 0.747 162 L CB -0.380 41.491 42.059 -0.313 0.000 0.896 162 L HN 0.257 nan 8.230 nan 0.000 0.432 163 V N -0.238 119.593 119.914 -0.138 0.000 2.427 163 V HA -0.235 3.885 4.120 0.001 0.000 0.248 163 V C 2.433 178.378 176.094 -0.248 0.000 1.051 163 V CA 1.758 63.917 62.300 -0.234 0.000 1.048 163 V CB -0.509 31.181 31.823 -0.221 0.000 0.666 163 V HN 0.487 nan 8.190 nan 0.000 0.456 164 E N 0.653 120.872 120.200 0.032 0.000 2.038 164 E HA -0.287 4.064 4.350 0.001 0.000 0.195 164 E C 2.245 178.906 176.600 0.103 0.000 1.000 164 E CA 1.943 58.468 56.400 0.207 0.000 0.803 164 E CB -0.540 29.309 29.700 0.248 0.000 0.750 164 E HN 0.698 nan 8.360 nan 0.000 0.448 165 H N 0.258 119.264 119.070 -0.108 0.000 2.387 165 H HA -0.036 4.520 4.556 0.001 0.000 0.299 165 H C 1.985 177.177 175.328 -0.226 0.000 1.099 165 H CA 1.834 57.773 56.048 -0.182 0.000 1.315 165 H CB -0.424 29.088 29.762 -0.417 0.000 1.380 165 H HN 0.244 nan 8.280 nan 0.000 0.513 166 L N 0.107 121.139 121.223 -0.320 0.000 2.141 166 L HA -0.121 4.219 4.340 0.001 0.000 0.209 166 L C 2.561 179.264 176.870 -0.278 0.000 1.094 166 L CA 1.297 55.902 54.840 -0.392 0.000 0.763 166 L CB -0.487 41.340 42.059 -0.387 0.000 0.908 166 L HN 0.376 nan 8.230 nan 0.000 0.437 167 S N -0.745 114.835 115.700 -0.200 0.000 2.474 167 S HA -0.136 4.334 4.470 0.001 0.000 0.235 167 S C 1.739 176.287 174.600 -0.087 0.000 0.997 167 S CA 0.620 58.746 58.200 -0.124 0.000 0.949 167 S CB -0.187 63.024 63.200 0.018 0.000 0.766 167 S HN 0.419 nan 8.310 nan 0.000 0.517 168 K N 0.445 120.798 120.400 -0.078 0.000 2.314 168 K HA 0.223 4.544 4.320 0.001 0.000 0.198 168 K C 0.644 177.111 176.600 -0.220 0.000 1.045 168 K CA 0.343 56.580 56.287 -0.083 0.000 0.988 168 K CB 0.106 32.623 32.500 0.029 0.000 0.783 168 K HN 0.326 nan 8.250 nan 0.000 0.484 169 E N 0.559 120.610 120.200 -0.248 0.000 2.318 169 E HA 0.050 4.400 4.350 0.001 0.000 0.265 169 E C -0.656 175.751 176.600 -0.321 0.000 1.069 169 E CA -0.207 56.011 56.400 -0.304 0.000 0.893 169 E CB 0.601 30.128 29.700 -0.289 0.000 1.076 169 E HN 0.067 nan 8.360 nan 0.000 0.414 170 H N 3.488 122.494 119.070 -0.108 0.000 2.820 170 H HA 0.215 4.771 4.556 0.001 0.000 0.248 170 H C -0.225 175.021 175.328 -0.138 0.000 1.714 170 H CA -0.088 55.897 56.048 -0.106 0.000 1.334 170 H CB -1.215 28.498 29.762 -0.081 0.000 1.693 170 H HN 0.320 nan 8.280 nan 0.000 0.548 171 I N -2.045 118.475 120.570 -0.082 0.000 2.863 171 I HA 0.345 4.515 4.170 0.001 0.000 0.311 171 I C 0.747 176.763 176.117 -0.169 0.000 1.026 171 I CA -0.978 60.229 61.300 -0.155 0.000 1.077 171 I CB 2.090 39.948 38.000 -0.237 0.000 1.262 171 I HN -0.081 nan 8.210 nan 0.000 0.461 172 E N 2.471 122.549 120.200 -0.203 0.000 2.060 172 E HA 0.117 4.467 4.350 0.001 0.000 0.189 172 E C 0.098 176.540 176.600 -0.264 0.000 0.974 172 E CA 1.048 57.323 56.400 -0.209 0.000 0.808 172 E CB 0.117 29.696 29.700 -0.201 0.000 0.768 172 E HN 0.638 nan 8.360 nan 0.000 0.453 173 R N -0.494 119.805 120.500 -0.336 0.000 2.764 173 R HA 0.612 4.952 4.340 0.001 0.000 0.270 173 R C -0.569 175.421 176.300 -0.515 0.000 1.014 173 R CA -0.615 55.284 56.100 -0.335 0.000 0.904 173 R CB 1.738 31.948 30.300 -0.150 0.000 1.236 173 R HN -0.113 nan 8.270 nan 0.000 0.466 174 I N 1.937 122.239 120.570 -0.448 0.000 2.465 174 I HA 0.391 4.561 4.170 0.001 0.000 0.291 174 I C -0.756 175.303 176.117 -0.097 0.000 1.014 174 I CA -0.531 60.507 61.300 -0.437 0.000 1.093 174 I CB 1.460 39.180 38.000 -0.467 0.000 1.267 174 I HN 0.340 nan 8.210 nan 0.000 0.431 175 F N 6.244 126.020 119.950 -0.291 0.000 2.420 175 F HA 0.465 4.993 4.527 0.001 0.000 0.342 175 F C -0.028 175.591 175.800 -0.301 0.000 1.113 175 F CA -1.044 56.745 58.000 -0.350 0.000 1.059 175 F CB 1.473 40.097 39.000 -0.627 0.000 1.128 175 F HN 0.148 nan 8.300 nan 0.000 0.475 176 L N 6.084 127.185 121.223 -0.203 0.000 2.335 176 L HA 0.342 4.683 4.340 0.001 0.000 0.268 176 L C -2.508 174.241 176.870 -0.202 0.000 1.037 176 L CA -1.897 52.577 54.840 -0.611 0.000 0.895 176 L CB 0.815 42.086 42.059 -1.314 0.000 1.266 176 L HN 0.258 nan 8.230 nan 0.000 0.439 177 P HA 0.139 nan 4.420 nan 0.000 0.292 177 P C -0.901 176.675 177.300 0.461 0.000 1.283 177 P CA -0.435 62.783 63.100 0.196 0.000 0.835 177 P CB 2.250 34.007 31.700 0.094 0.000 1.017 178 D N 1.923 122.565 120.400 0.403 0.000 3.110 178 D HA 0.056 4.696 4.640 0.001 0.000 0.254 178 D C 0.906 177.435 176.300 0.383 0.000 1.283 178 D CA -0.145 54.134 54.000 0.464 0.000 0.944 178 D CB -0.620 40.471 40.800 0.484 0.000 1.066 178 D HN 0.128 nan 8.370 nan 0.000 0.496 179 T N 0.492 115.231 114.554 0.309 0.000 2.656 179 T HA -0.263 4.087 4.350 0.001 0.000 0.262 179 T C 1.617 176.294 174.700 -0.039 0.000 1.070 179 T CA 1.412 63.595 62.100 0.138 0.000 1.160 179 T CB -0.148 68.764 68.868 0.073 0.000 0.855 179 T HN 0.389 nan 8.240 nan 0.000 0.456 180 L N 0.467 121.716 121.223 0.044 0.000 2.611 180 L HA 0.347 4.688 4.340 0.001 0.000 0.229 180 L C 1.494 178.421 176.870 0.095 0.000 1.137 180 L CA -0.039 54.812 54.840 0.019 0.000 0.901 180 L CB -0.399 41.678 42.059 0.031 0.000 1.098 180 L HN 0.451 nan 8.230 nan 0.000 0.456 181 G N 1.258 110.175 108.800 0.195 0.000 2.372 181 G HA2 -0.242 3.719 3.960 0.001 0.000 0.297 181 G HA3 -0.242 3.719 3.960 0.001 0.000 0.297 181 G C 0.607 175.701 174.900 0.323 0.000 1.005 181 G CA 0.576 45.846 45.100 0.284 0.000 1.173 181 G HN 0.363 nan 8.290 nan 0.000 0.511 182 V N -2.600 117.481 119.914 0.279 0.000 3.605 182 V HA 0.516 4.637 4.120 0.001 0.000 0.284 182 V C 1.269 177.439 176.094 0.127 0.000 1.386 182 V CA 0.023 62.483 62.300 0.267 0.000 1.053 182 V CB -0.008 31.909 31.823 0.157 0.000 0.857 182 V HN 0.387 nan 8.190 nan 0.000 0.436 183 L N 2.748 124.076 121.223 0.175 0.000 2.417 183 L HA 0.527 4.867 4.340 0.001 0.000 0.268 183 L C 0.773 177.687 176.870 0.074 0.000 1.158 183 L CA 0.298 55.217 54.840 0.131 0.000 0.819 183 L CB 1.415 43.629 42.059 0.258 0.000 1.112 183 L HN 0.480 nan 8.230 nan 0.000 0.458 184 S N 1.294 117.004 115.700 0.016 0.000 2.687 184 S HA 0.426 4.896 4.470 0.001 0.000 0.283 184 S C -2.081 172.544 174.600 0.042 0.000 1.170 184 S CA -1.400 56.793 58.200 -0.012 0.000 1.008 184 S CB 1.731 64.897 63.200 -0.056 0.000 1.026 184 S HN 0.351 nan 8.310 nan 0.000 0.541 185 P HA -0.095 nan 4.420 nan 0.000 0.216 185 P C 0.981 178.317 177.300 0.060 0.000 1.150 185 P CA 1.240 64.362 63.100 0.037 0.000 0.843 185 P CB 0.039 31.752 31.700 0.021 0.000 0.787 186 E N 0.023 120.252 120.200 0.048 0.000 2.023 186 E HA -0.208 4.143 4.350 0.001 0.000 0.196 186 E C 1.955 178.638 176.600 0.138 0.000 1.003 186 E CA 1.450 57.894 56.400 0.073 0.000 0.809 186 E CB -0.910 28.811 29.700 0.034 0.000 0.755 186 E HN 0.421 nan 8.360 nan 0.000 0.449 187 E N -0.092 120.179 120.200 0.118 0.000 2.085 187 E HA -0.186 4.164 4.350 0.001 0.000 0.194 187 E C 2.123 178.849 176.600 0.210 0.000 0.994 187 E CA 1.574 58.090 56.400 0.192 0.000 0.801 187 E CB -0.328 29.464 29.700 0.154 0.000 0.743 187 E HN 0.194 nan 8.360 nan 0.000 0.453 188 T N 1.013 115.645 114.554 0.131 0.000 2.759 188 T HA -0.177 4.173 4.350 0.001 0.000 0.269 188 T C 1.455 176.118 174.700 -0.061 0.000 1.042 188 T CA 1.161 63.271 62.100 0.017 0.000 1.140 188 T CB -0.344 68.436 68.868 -0.147 0.000 0.864 188 T HN 0.188 nan 8.240 nan 0.000 0.455 189 F N 1.351 121.244 119.950 -0.095 0.000 2.206 189 F HA -0.032 4.495 4.527 0.001 0.000 0.298 189 F C 2.429 178.175 175.800 -0.090 0.000 1.090 189 F CA 1.022 58.962 58.000 -0.099 0.000 1.323 189 F CB -0.192 38.766 39.000 -0.070 0.000 1.028 189 F HN 0.045 nan 8.300 nan 0.000 0.492 190 Q N 0.181 119.998 119.800 0.029 0.000 1.967 190 Q HA -0.048 4.292 4.340 0.001 0.000 0.202 190 Q C 2.587 178.415 176.000 -0.288 0.000 0.985 190 Q CA 2.135 57.921 55.803 -0.029 0.000 0.839 190 Q CB -1.186 27.642 28.738 0.151 0.000 0.906 190 Q HN 0.492 nan 8.270 nan 0.000 0.423 191 G N -0.404 108.035 108.800 -0.602 0.000 2.476 191 G HA2 -0.275 3.685 3.960 0.001 0.000 0.218 191 G HA3 -0.275 3.685 3.960 0.001 0.000 0.218 191 G C 1.449 176.098 174.900 -0.419 0.000 1.164 191 G CA 1.292 45.573 45.100 -1.366 0.000 0.768 191 G HN 0.285 nan 8.290 nan 0.000 0.560 192 V N 1.142 120.897 119.914 -0.265 0.000 2.358 192 V HA -0.149 3.971 4.120 0.001 0.000 0.246 192 V C 2.432 178.262 176.094 -0.440 0.000 1.047 192 V CA 2.252 64.364 62.300 -0.313 0.000 1.035 192 V CB -0.447 31.173 31.823 -0.338 0.000 0.658 192 V HN 0.474 nan 8.190 nan 0.000 0.452 193 D N -0.291 119.780 120.400 -0.549 0.000 2.178 193 D HA -0.180 4.461 4.640 0.001 0.000 0.201 193 D C 2.351 178.476 176.300 -0.291 0.000 0.980 193 D CA 1.423 55.118 54.000 -0.509 0.000 0.842 193 D CB -0.102 40.280 40.800 -0.698 0.000 0.948 193 D HN 0.342 nan 8.370 nan 0.000 0.472 194 S N -1.069 114.485 115.700 -0.243 0.000 2.370 194 S HA -0.102 4.368 4.470 0.001 0.000 0.226 194 S C 1.957 176.499 174.600 -0.096 0.000 1.033 194 S CA 1.042 59.167 58.200 -0.125 0.000 1.011 194 S CB -0.282 62.868 63.200 -0.083 0.000 0.852 194 S HN 0.366 nan 8.310 nan 0.000 0.457 195 L N -0.042 121.069 121.223 -0.187 0.000 2.202 195 L HA 0.135 4.476 4.340 0.001 0.000 0.205 195 L C 2.218 178.930 176.870 -0.263 0.000 1.083 195 L CA 0.337 55.058 54.840 -0.198 0.000 0.790 195 L CB -0.402 41.361 42.059 -0.493 0.000 0.942 195 L HN 0.279 nan 8.230 nan 0.000 0.452 196 I N -0.060 120.260 120.570 -0.416 0.000 2.394 196 I HA -0.247 3.924 4.170 0.001 0.000 0.251 196 I C 2.636 178.723 176.117 -0.050 0.000 1.136 196 I CA 1.386 62.550 61.300 -0.227 0.000 1.425 196 I CB -0.476 37.385 38.000 -0.232 0.000 1.079 196 I HN 0.247 nan 8.210 nan 0.000 0.425 197 Q N 0.044 119.794 119.800 -0.083 0.000 2.079 197 Q HA -0.184 4.156 4.340 0.001 0.000 0.200 197 Q C 2.197 178.166 176.000 -0.051 0.000 0.974 197 Q CA 1.210 56.981 55.803 -0.052 0.000 0.840 197 Q CB -0.039 28.662 28.738 -0.062 0.000 0.898 197 Q HN 0.508 nan 8.270 nan 0.000 0.430 198 K N -0.097 120.261 120.400 -0.070 0.000 2.025 198 K HA -0.110 4.211 4.320 0.001 0.000 0.207 198 K C 0.105 176.491 176.600 -0.356 0.000 1.049 198 K CA 0.979 57.112 56.287 -0.256 0.000 0.933 198 K CB 0.111 32.391 32.500 -0.366 0.000 0.714 198 K HN 0.158 nan 8.250 nan 0.000 0.438 199 Y N 0.921 121.268 120.300 0.078 0.000 2.915 199 Y HA 0.207 4.757 4.550 0.001 0.000 0.350 199 Y C -1.924 174.070 175.900 0.157 0.000 1.061 199 Y CA -2.676 55.504 58.100 0.133 0.000 1.179 199 Y CB 0.599 39.192 38.460 0.222 0.000 1.180 199 Y HN 0.059 nan 8.280 nan 0.000 0.605 200 P HA -0.118 nan 4.420 nan 0.000 0.231 200 P C 0.040 177.414 177.300 0.123 0.000 1.158 200 P CA 1.228 64.403 63.100 0.126 0.000 0.763 200 P CB 0.373 32.107 31.700 0.057 0.000 0.805 201 D N -1.437 119.045 120.400 0.136 0.000 2.440 201 D HA 0.135 4.776 4.640 0.001 0.000 0.216 201 D C 0.682 177.021 176.300 0.064 0.000 1.150 201 D CA -0.450 53.603 54.000 0.087 0.000 0.832 201 D CB -0.303 40.537 40.800 0.067 0.000 0.992 201 D HN 0.208 nan 8.370 nan 0.000 0.502 202 I N 0.173 120.792 120.570 0.081 0.000 2.664 202 I HA 0.235 4.406 4.170 0.001 0.000 0.308 202 I C -0.295 175.739 176.117 -0.140 0.000 0.984 202 I CA -1.104 60.118 61.300 -0.130 0.000 1.213 202 I CB 1.500 39.245 38.000 -0.425 0.000 1.379 202 I HN -0.075 nan 8.210 nan 0.000 0.501 203 H N 4.479 123.343 119.070 -0.343 0.000 2.685 203 H HA 0.421 4.978 4.556 0.001 0.000 0.286 203 H C -1.366 173.772 175.328 -0.318 0.000 1.102 203 H CA -0.406 55.523 56.048 -0.197 0.000 1.254 203 H CB 0.330 30.020 29.762 -0.120 0.000 1.397 203 H HN 0.249 nan 8.280 nan 0.000 0.473 204 F N 2.477 122.391 119.950 -0.060 0.000 2.425 204 F HA 0.369 4.896 4.527 0.001 0.000 0.331 204 F C 0.245 176.017 175.800 -0.047 0.000 1.085 204 F CA -0.620 57.350 58.000 -0.049 0.000 1.028 204 F CB 1.502 40.415 39.000 -0.145 0.000 1.177 204 F HN 0.487 nan 8.300 nan 0.000 0.487 205 E N 1.615 121.923 120.200 0.180 0.000 2.293 205 E HA 0.312 4.662 4.350 0.001 0.000 0.270 205 E C -1.649 174.892 176.600 -0.099 0.000 0.879 205 E CA -0.940 55.466 56.400 0.010 0.000 0.756 205 E CB 2.842 32.494 29.700 -0.081 0.000 1.208 205 E HN 0.382 nan 8.360 nan 0.000 0.428 206 F N 1.790 121.601 119.950 -0.232 0.000 2.379 206 F HA 0.336 4.864 4.527 0.001 0.000 0.332 206 F C -0.440 175.230 175.800 -0.217 0.000 1.096 206 F CA -0.477 57.407 58.000 -0.194 0.000 1.105 206 F CB 0.873 39.826 39.000 -0.079 0.000 1.189 206 F HN 0.501 nan 8.300 nan 0.000 0.515 207 H N 3.724 122.171 119.070 -1.038 0.000 2.808 207 H HA 0.499 5.055 4.556 0.001 0.000 0.268 207 H C -0.333 174.483 175.328 -0.853 0.000 1.306 207 H CA -0.524 55.098 56.048 -0.710 0.000 1.565 207 H CB 0.160 29.719 29.762 -0.339 0.000 1.632 207 H HN 0.832 nan 8.280 nan 0.000 0.525 208 G N 2.106 110.324 108.800 -0.969 0.000 2.477 208 G HA2 0.257 4.218 3.960 0.001 0.000 0.304 208 G HA3 0.257 4.218 3.960 0.001 0.000 0.304 208 G C -0.978 173.726 174.900 -0.326 0.000 1.175 208 G CA -0.457 44.338 45.100 -0.509 0.000 0.907 208 G HN 0.641 nan 8.290 nan 0.000 0.509 209 H N -0.212 118.882 119.070 0.040 0.000 2.569 209 H HA 0.254 4.810 4.556 0.001 0.000 0.357 209 H C -0.063 175.321 175.328 0.093 0.000 1.153 209 H CA -0.523 55.559 56.048 0.056 0.000 1.193 209 H CB 2.366 32.181 29.762 0.089 0.000 1.602 209 H HN 0.587 nan 8.280 nan 0.000 0.523 210 N N 1.389 120.183 118.700 0.158 0.000 2.346 210 N HA -0.060 4.681 4.740 0.001 0.000 0.225 210 N C -0.262 175.317 175.510 0.114 0.000 1.144 210 N CA -0.095 53.030 53.050 0.125 0.000 0.837 210 N CB 0.259 38.787 38.487 0.069 0.000 1.069 210 N HN 0.528 nan 8.380 nan 0.000 0.487 211 D N -0.555 119.916 120.400 0.118 0.000 2.190 211 D HA -0.185 4.455 4.640 0.001 0.000 0.200 211 D C 0.344 176.570 176.300 -0.123 0.000 0.992 211 D CA 1.454 55.441 54.000 -0.021 0.000 0.854 211 D CB 0.056 40.815 40.800 -0.069 0.000 0.936 211 D HN 0.442 nan 8.370 nan 0.000 0.462 212 Y N -0.538 119.803 120.300 0.068 0.000 2.584 212 Y HA 0.135 4.686 4.550 0.001 0.000 0.254 212 Y C 0.139 176.069 175.900 0.049 0.000 1.177 212 Y CA -0.385 57.746 58.100 0.053 0.000 1.216 212 Y CB 0.661 39.155 38.460 0.057 0.000 1.172 212 Y HN -0.228 nan 8.280 nan 0.000 0.529 213 D N 0.472 120.973 120.400 0.168 0.000 2.746 213 D HA -0.201 4.439 4.640 0.001 0.000 0.236 213 D C -0.017 176.357 176.300 0.123 0.000 1.129 213 D CA 0.793 54.862 54.000 0.114 0.000 0.691 213 D CB -1.085 39.764 40.800 0.082 0.000 1.077 213 D HN 0.472 nan 8.370 nan 0.000 0.432 214 L N -0.578 120.739 121.223 0.157 0.000 2.966 214 L HA 0.133 4.474 4.340 0.001 0.000 0.262 214 L C 2.331 179.297 176.870 0.159 0.000 1.165 214 L CA 0.450 55.374 54.840 0.141 0.000 0.978 214 L CB 0.022 42.167 42.059 0.144 0.000 1.337 214 L HN 0.183 nan 8.230 nan 0.000 0.563 215 S N 0.443 116.241 115.700 0.164 0.000 2.365 215 S HA -0.249 4.222 4.470 0.001 0.000 0.225 215 S C 1.946 176.649 174.600 0.173 0.000 1.039 215 S CA 1.762 60.071 58.200 0.180 0.000 1.033 215 S CB -0.926 62.331 63.200 0.096 0.000 0.887 215 S HN 0.305 nan 8.310 nan 0.000 0.447 216 V N 1.798 121.776 119.914 0.106 0.000 2.453 216 V HA 0.136 4.256 4.120 0.001 0.000 0.247 216 V C 2.638 178.787 176.094 0.093 0.000 1.048 216 V CA 1.659 64.013 62.300 0.090 0.000 1.049 216 V CB -1.299 30.550 31.823 0.044 0.000 0.672 216 V HN 0.624 nan 8.190 nan 0.000 0.457 217 A N 0.936 123.807 122.820 0.085 0.000 1.858 217 A HA -0.209 4.111 4.320 0.001 0.000 0.216 217 A C 2.060 179.685 177.584 0.068 0.000 1.190 217 A CA 2.098 54.175 52.037 0.066 0.000 0.617 217 A CB -1.018 18.016 19.000 0.057 0.000 0.827 217 A HN 0.640 nan 8.150 nan 0.000 0.443 218 N N 0.510 119.275 118.700 0.108 0.000 2.061 218 N HA -0.124 4.617 4.740 0.001 0.000 0.193 218 N C 1.930 177.409 175.510 -0.052 0.000 1.030 218 N CA 1.687 54.774 53.050 0.061 0.000 0.856 218 N CB -0.640 37.999 38.487 0.254 0.000 1.023 218 N HN 0.434 nan 8.380 nan 0.000 0.424 219 S N 0.920 116.721 115.700 0.168 0.000 2.400 219 S HA -0.004 4.466 4.470 0.001 0.000 0.232 219 S C 2.049 176.683 174.600 0.057 0.000 1.025 219 S CA 0.560 58.877 58.200 0.196 0.000 0.993 219 S CB -0.145 63.209 63.200 0.255 0.000 0.808 219 S HN 0.277 nan 8.310 nan 0.000 0.478 220 L N 0.905 122.155 121.223 0.044 0.000 2.109 220 L HA -0.084 4.256 4.340 0.001 0.000 0.207 220 L C 2.735 179.620 176.870 0.024 0.000 1.086 220 L CA 0.868 55.729 54.840 0.036 0.000 0.760 220 L CB -0.376 41.705 42.059 0.036 0.000 0.910 220 L HN 0.254 nan 8.230 nan 0.000 0.437 221 Q N -0.205 119.599 119.800 0.007 0.000 2.079 221 Q HA -0.123 4.217 4.340 0.001 0.000 0.200 221 Q C 2.411 178.437 176.000 0.043 0.000 0.974 221 Q CA 1.625 57.470 55.803 0.071 0.000 0.840 221 Q CB -0.408 28.376 28.738 0.076 0.000 0.898 221 Q HN 0.486 nan 8.270 nan 0.000 0.430 222 A N 0.924 123.647 122.820 -0.162 0.000 1.940 222 A HA -0.174 4.146 4.320 0.001 0.000 0.219 222 A C 2.154 179.686 177.584 -0.087 0.000 1.176 222 A CA 1.247 53.139 52.037 -0.241 0.000 0.631 222 A CB -0.722 18.024 19.000 -0.423 0.000 0.814 222 A HN 0.348 nan 8.150 nan 0.000 0.446 223 I N -1.062 119.497 120.570 -0.018 0.000 2.394 223 I HA -0.249 3.921 4.170 0.001 0.000 0.251 223 I C 2.745 178.884 176.117 0.037 0.000 1.136 223 I CA 1.151 62.461 61.300 0.016 0.000 1.425 223 I CB -0.315 37.708 38.000 0.038 0.000 1.079 223 I HN 0.323 nan 8.210 nan 0.000 0.425 224 R N 0.876 121.431 120.500 0.092 0.000 2.073 224 R HA 0.001 4.342 4.340 0.001 0.000 0.229 224 R C 2.294 178.715 176.300 0.201 0.000 1.120 224 R CA 1.266 57.471 56.100 0.175 0.000 0.967 224 R CB -0.433 30.013 30.300 0.243 0.000 0.862 224 R HN 0.273 nan 8.270 nan 0.000 0.436 225 A N 0.255 123.110 122.820 0.059 0.000 2.259 225 A HA 0.058 4.379 4.320 0.001 0.000 0.212 225 A C 1.479 178.928 177.584 -0.226 0.000 1.178 225 A CA 1.360 53.174 52.037 -0.371 0.000 0.734 225 A CB -0.330 18.214 19.000 -0.759 0.000 0.774 225 A HN 0.560 nan 8.150 nan 0.000 0.481 226 G N -2.495 106.246 108.800 -0.099 0.000 2.284 226 G HA2 -0.172 3.788 3.960 0.001 0.000 0.201 226 G HA3 -0.172 3.788 3.960 0.001 0.000 0.201 226 G C 0.253 175.117 174.900 -0.060 0.000 0.998 226 G CA -0.154 44.902 45.100 -0.074 0.000 0.651 226 G HN 0.768 nan 8.290 nan 0.000 0.489 227 V N 1.133 121.002 119.914 -0.075 0.000 2.953 227 V HA 0.112 4.232 4.120 0.001 0.000 0.304 227 V C 1.539 177.587 176.094 -0.077 0.000 1.138 227 V CA 1.703 63.974 62.300 -0.049 0.000 1.266 227 V CB 1.139 32.947 31.823 -0.025 0.000 0.923 227 V HN 0.431 nan 8.190 nan 0.000 0.505 228 K N 1.780 122.070 120.400 -0.184 0.000 2.373 228 K HA 0.356 4.676 4.320 0.001 0.000 0.200 228 K C 0.541 177.051 176.600 -0.149 0.000 1.054 228 K CA 0.470 56.593 56.287 -0.273 0.000 1.065 228 K CB 1.066 33.188 32.500 -0.630 0.000 0.886 228 K HN 0.890 nan 8.250 nan 0.000 0.546 229 G N 0.581 109.356 108.800 -0.042 0.000 2.692 229 G HA2 0.657 4.617 3.960 0.001 0.000 0.291 229 G HA3 0.657 4.617 3.960 0.001 0.000 0.291 229 G C -1.778 173.165 174.900 0.072 0.000 1.423 229 G CA -0.616 44.549 45.100 0.108 0.000 0.843 229 G HN -0.036 nan 8.290 nan 0.000 0.486 230 L N 0.261 121.541 121.223 0.095 0.000 2.434 230 L HA 0.520 4.861 4.340 0.001 0.000 0.260 230 L C -0.984 175.984 176.870 0.162 0.000 0.983 230 L CA -1.152 53.734 54.840 0.077 0.000 0.820 230 L CB 2.826 44.942 42.059 0.096 0.000 1.361 230 L HN 0.494 nan 8.230 nan 0.000 0.410 231 H N 1.064 120.052 119.070 -0.137 0.000 2.502 231 H HA 0.913 5.469 4.556 0.001 0.000 0.338 231 H C -0.462 174.725 175.328 -0.235 0.000 1.155 231 H CA -0.683 55.242 56.048 -0.205 0.000 1.237 231 H CB 2.021 31.641 29.762 -0.236 0.000 1.534 231 H HN 0.748 nan 8.280 nan 0.000 0.523 232 A N 0.761 123.518 122.820 -0.105 0.000 2.544 232 A HA 0.611 4.931 4.320 0.001 0.000 0.291 232 A C -1.115 176.405 177.584 -0.106 0.000 1.055 232 A CA -0.238 51.721 52.037 -0.129 0.000 0.651 232 A CB 0.795 19.756 19.000 -0.065 0.000 1.296 232 A HN 0.827 nan 8.150 nan 0.000 0.431 233 S N 0.265 115.914 115.700 -0.085 0.000 2.549 233 S HA 0.713 5.183 4.470 0.001 0.000 0.280 233 S C -0.547 174.043 174.600 -0.017 0.000 1.109 233 S CA -0.768 57.407 58.200 -0.041 0.000 0.905 233 S CB 1.076 64.258 63.200 -0.029 0.000 1.081 233 S HN 0.894 nan 8.310 nan 0.000 0.477 234 I N 3.225 123.799 120.570 0.006 0.000 2.668 234 I HA 0.136 4.306 4.170 0.001 0.000 0.285 234 I C 0.622 176.746 176.117 0.011 0.000 1.168 234 I CA 0.758 62.064 61.300 0.010 0.000 1.424 234 I CB -0.956 37.056 38.000 0.020 0.000 1.377 234 I HN 0.894 nan 8.210 nan 0.000 0.560 235 N N 4.490 123.186 118.700 -0.006 0.000 2.741 235 N HA -0.201 4.540 4.740 0.001 0.000 0.251 235 N C 1.089 176.597 175.510 -0.004 0.000 1.112 235 N CA 1.099 54.143 53.050 -0.009 0.000 0.750 235 N CB -1.487 37.002 38.487 0.003 0.000 1.119 235 N HN 1.061 nan 8.380 nan 0.000 0.561 236 G N -0.066 108.728 108.800 -0.010 0.000 2.233 236 G HA2 -0.357 3.603 3.960 0.001 0.000 0.270 236 G HA3 -0.357 3.603 3.960 0.001 0.000 0.270 236 G C 0.245 175.152 174.900 0.012 0.000 1.011 236 G CA 0.558 45.651 45.100 -0.011 0.000 0.762 236 G HN 0.513 nan 8.290 nan 0.000 0.511 237 L N -0.263 120.978 121.223 0.029 0.000 2.529 237 L HA 0.407 4.748 4.340 0.001 0.000 0.287 237 L C 1.242 178.149 176.870 0.062 0.000 1.241 237 L CA 1.851 56.726 54.840 0.057 0.000 0.857 237 L CB 0.570 42.691 42.059 0.104 0.000 1.113 237 L HN 0.723 nan 8.230 nan 0.000 0.504 238 G N 2.738 111.582 108.800 0.074 0.000 2.367 238 G HA2 0.006 3.967 3.960 0.001 0.000 0.272 238 G HA3 0.006 3.967 3.960 0.001 0.000 0.272 238 G C -0.109 174.845 174.900 0.091 0.000 1.271 238 G CA -0.135 45.026 45.100 0.102 0.000 0.893 238 G HN 0.570 nan 8.290 nan 0.000 0.485 239 E N -0.648 119.620 120.200 0.113 0.000 2.127 239 E HA 0.195 4.545 4.350 0.001 0.000 0.191 239 E C 2.209 178.829 176.600 0.033 0.000 0.964 239 E CA 0.298 56.733 56.400 0.058 0.000 0.832 239 E CB 0.294 30.020 29.700 0.042 0.000 0.790 239 E HN 0.380 nan 8.360 nan 0.000 0.465 240 R N -0.198 120.326 120.500 0.039 0.000 1.686 240 R HA 0.324 4.665 4.340 0.001 0.000 0.125 240 R C 1.798 178.119 176.300 0.034 0.000 2.019 240 R CA 0.568 56.681 56.100 0.021 0.000 1.817 240 R CB -0.389 29.911 30.300 0.000 0.000 1.257 240 R HN -0.031 nan 8.270 nan 0.000 0.504 241 A N 0.785 123.630 122.820 0.042 0.000 2.239 241 A HA 0.253 4.574 4.320 0.001 0.000 0.209 241 A C 0.791 178.418 177.584 0.072 0.000 1.171 241 A CA 1.001 53.064 52.037 0.044 0.000 0.768 241 A CB -0.920 18.100 19.000 0.034 0.000 0.790 241 A HN 0.717 nan 8.150 nan 0.000 0.478 242 G N -0.817 108.055 108.800 0.120 0.000 2.760 242 G HA2 -0.184 3.776 3.960 0.001 0.000 0.246 242 G HA3 -0.184 3.776 3.960 0.001 0.000 0.246 242 G C -0.400 174.569 174.900 0.115 0.000 1.359 242 G CA -0.260 44.913 45.100 0.122 0.000 0.861 242 G HN 0.464 nan 8.290 nan 0.000 0.541 243 N N -0.570 118.098 118.700 -0.054 0.000 2.364 243 N HA 0.411 5.151 4.740 0.001 0.000 0.264 243 N C 0.645 176.036 175.510 -0.199 0.000 1.263 243 N CA 0.258 53.109 53.050 -0.331 0.000 0.959 243 N CB 0.275 38.541 38.487 -0.367 0.000 1.204 243 N HN 0.698 nan 8.380 nan 0.000 0.550 244 T N 3.108 117.513 114.554 -0.248 0.000 2.908 244 T HA 0.064 4.414 4.350 0.001 0.000 0.301 244 T C -2.193 172.457 174.700 -0.084 0.000 1.019 244 T CA -0.456 61.575 62.100 -0.116 0.000 1.152 244 T CB 0.308 69.117 68.868 -0.098 0.000 0.966 244 T HN 0.341 nan 8.240 nan 0.000 0.540 245 P HA 0.054 nan 4.420 nan 0.000 0.274 245 P C 0.968 178.244 177.300 -0.039 0.000 1.291 245 P CA -0.523 62.553 63.100 -0.039 0.000 0.815 245 P CB 0.667 32.347 31.700 -0.033 0.000 0.897 246 L N 5.398 126.598 121.223 -0.037 0.000 2.013 246 L HA -0.210 4.130 4.340 0.001 0.000 0.212 246 L C 2.297 179.147 176.870 -0.033 0.000 1.073 246 L CA 2.343 57.166 54.840 -0.028 0.000 0.753 246 L CB -1.290 40.761 42.059 -0.013 0.000 0.890 246 L HN 0.401 nan 8.230 nan 0.000 0.432 247 E N 0.005 120.179 120.200 -0.043 0.000 2.118 247 E HA -0.210 4.141 4.350 0.001 0.000 0.195 247 E C 1.896 178.435 176.600 -0.102 0.000 0.992 247 E CA 1.625 57.982 56.400 -0.072 0.000 0.804 247 E CB -0.682 28.955 29.700 -0.104 0.000 0.741 247 E HN 0.511 nan 8.360 nan 0.000 0.458 248 A N 1.741 124.509 122.820 -0.087 0.000 1.975 248 A HA 0.104 4.424 4.320 0.001 0.000 0.215 248 A C 2.338 179.895 177.584 -0.046 0.000 1.170 248 A CA 0.591 52.581 52.037 -0.077 0.000 0.656 248 A CB -0.517 18.445 19.000 -0.063 0.000 0.821 248 A HN 0.278 nan 8.150 nan 0.000 0.449 249 L N 0.045 121.247 121.223 -0.035 0.000 1.994 249 L HA -0.149 4.191 4.340 0.001 0.000 0.208 249 L C 2.448 179.290 176.870 -0.047 0.000 1.071 249 L CA 1.881 56.710 54.840 -0.017 0.000 0.745 249 L CB -0.414 41.642 42.059 -0.005 0.000 0.892 249 L HN 0.267 nan 8.230 nan 0.000 0.431 250 V N -0.140 119.719 119.914 -0.091 0.000 2.287 250 V HA -0.319 3.801 4.120 0.001 0.000 0.248 250 V C 2.601 178.479 176.094 -0.360 0.000 1.053 250 V CA 2.409 64.566 62.300 -0.238 0.000 1.027 250 V CB -0.985 30.704 31.823 -0.223 0.000 0.646 250 V HN 0.525 nan 8.190 nan 0.000 0.447 251 T N -0.455 114.010 114.554 -0.148 0.000 2.684 251 T HA -0.216 4.134 4.350 0.001 0.000 0.267 251 T C 1.960 176.676 174.700 0.026 0.000 1.036 251 T CA 2.182 64.281 62.100 -0.001 0.000 1.148 251 T CB -0.471 68.455 68.868 0.097 0.000 0.863 251 T HN 0.559 nan 8.240 nan 0.000 0.436 252 T N 2.099 116.658 114.554 0.008 0.000 2.720 252 T HA 0.001 4.351 4.350 0.001 0.000 0.268 252 T C 1.985 176.719 174.700 0.058 0.000 1.037 252 T CA 0.946 63.068 62.100 0.036 0.000 1.144 252 T CB -0.451 68.432 68.868 0.025 0.000 0.864 252 T HN 0.305 nan 8.240 nan 0.000 0.444 253 I N 0.423 121.019 120.570 0.043 0.000 2.163 253 I HA -0.246 3.924 4.170 0.001 0.000 0.243 253 I C 2.449 178.685 176.117 0.198 0.000 1.085 253 I CA 1.651 63.011 61.300 0.101 0.000 1.347 253 I CB -0.447 37.616 38.000 0.105 0.000 1.044 253 I HN 0.457 nan 8.210 nan 0.000 0.408 254 H N 0.039 119.147 119.070 0.064 0.000 2.353 254 H HA -0.160 4.397 4.556 0.001 0.000 0.300 254 H C 1.329 176.688 175.328 0.052 0.000 1.090 254 H CA 1.220 57.303 56.048 0.058 0.000 1.327 254 H CB 0.119 29.923 29.762 0.069 0.000 1.383 254 H HN 0.390 nan 8.280 nan 0.000 0.508 255 D N -0.343 120.171 120.400 0.190 0.000 2.355 255 D HA -0.016 4.625 4.640 0.001 0.000 0.206 255 D C 1.171 177.521 176.300 0.085 0.000 1.010 255 D CA 0.577 54.650 54.000 0.122 0.000 0.875 255 D CB 0.318 41.189 40.800 0.119 0.000 0.966 255 D HN 0.179 nan 8.370 nan 0.000 0.512 256 K N 0.439 120.887 120.400 0.080 0.000 2.438 256 K HA 0.238 4.558 4.320 0.001 0.000 0.205 256 K C 0.251 176.882 176.600 0.051 0.000 1.033 256 K CA -0.101 56.220 56.287 0.056 0.000 1.089 256 K CB 1.124 33.653 32.500 0.048 0.000 0.857 256 K HN 0.112 nan 8.250 nan 0.000 0.522 257 S N -0.757 114.981 115.700 0.063 0.000 2.579 257 S HA 0.392 4.862 4.470 0.001 0.000 0.272 257 S C 0.010 174.642 174.600 0.054 0.000 1.141 257 S CA -0.777 57.456 58.200 0.055 0.000 0.843 257 S CB 1.377 64.615 63.200 0.063 0.000 1.122 257 S HN -0.044 nan 8.310 nan 0.000 0.468 258 N N 0.986 119.710 118.700 0.040 0.000 2.461 258 N HA 0.141 4.881 4.740 0.001 0.000 0.188 258 N C 0.070 175.599 175.510 0.033 0.000 1.134 258 N CA 0.231 53.300 53.050 0.031 0.000 0.878 258 N CB 0.123 38.623 38.487 0.022 0.000 0.972 258 N HN 0.533 nan 8.380 nan 0.000 0.456 259 S N 0.408 116.136 115.700 0.047 0.000 2.669 259 S HA 0.364 4.835 4.470 0.001 0.000 0.270 259 S C 0.571 175.210 174.600 0.064 0.000 1.225 259 S CA -0.221 58.009 58.200 0.050 0.000 0.991 259 S CB 1.776 65.011 63.200 0.058 0.000 0.987 259 S HN 0.059 nan 8.310 nan 0.000 0.552 260 K N -0.141 120.292 120.400 0.055 0.000 2.261 260 K HA 0.740 5.060 4.320 0.001 0.000 0.242 260 K C -0.902 175.759 176.600 0.101 0.000 1.083 260 K CA -0.768 55.543 56.287 0.039 0.000 0.880 260 K CB 1.836 34.307 32.500 -0.048 0.000 1.353 260 K HN 0.511 nan 8.250 nan 0.000 0.486 261 T N 0.081 114.696 114.554 0.102 0.000 2.821 261 T HA 0.226 4.577 4.350 0.001 0.000 0.306 261 T C -0.435 174.337 174.700 0.121 0.000 1.313 261 T CA -0.720 61.493 62.100 0.189 0.000 1.012 261 T CB 1.070 70.168 68.868 0.382 0.000 1.298 261 T HN 0.504 nan 8.240 nan 0.000 0.502 262 N N 0.868 119.631 118.700 0.105 0.000 2.280 262 N HA 0.136 4.877 4.740 0.001 0.000 0.192 262 N C 0.232 175.793 175.510 0.086 0.000 1.109 262 N CA 0.002 53.092 53.050 0.067 0.000 0.855 262 N CB 0.261 38.775 38.487 0.044 0.000 0.974 262 N HN 0.474 nan 8.380 nan 0.000 0.482 263 I N 2.260 122.915 120.570 0.141 0.000 2.683 263 I HA -0.038 4.132 4.170 0.001 0.000 0.286 263 I C 0.316 176.524 176.117 0.151 0.000 1.175 263 I CA 0.062 61.442 61.300 0.133 0.000 1.429 263 I CB -0.033 38.047 38.000 0.134 0.000 1.371 263 I HN -0.108 nan 8.210 nan 0.000 0.569 264 N N 7.294 126.051 118.700 0.094 0.000 2.439 264 N HA 0.093 4.833 4.740 0.001 0.000 0.243 264 N C 1.042 176.622 175.510 0.116 0.000 1.088 264 N CA -0.188 52.910 53.050 0.080 0.000 0.940 264 N CB 0.797 39.300 38.487 0.027 0.000 1.180 264 N HN 0.458 nan 8.380 nan 0.000 0.505 265 E N 1.525 121.813 120.200 0.146 0.000 2.147 265 E HA -0.198 4.152 4.350 0.001 0.000 0.199 265 E C 1.150 177.856 176.600 0.177 0.000 1.005 265 E CA 1.036 57.546 56.400 0.182 0.000 0.810 265 E CB -0.039 29.705 29.700 0.074 0.000 0.736 265 E HN 0.598 nan 8.360 nan 0.000 0.460 266 I N 0.811 121.431 120.570 0.083 0.000 2.657 266 I HA -0.216 3.954 4.170 0.001 0.000 0.261 266 I C 2.129 178.335 176.117 0.148 0.000 1.212 266 I CA 0.716 62.066 61.300 0.083 0.000 1.453 266 I CB -0.140 37.878 38.000 0.030 0.000 1.092 266 I HN 0.078 nan 8.210 nan 0.000 0.452 267 A N 0.011 122.932 122.820 0.168 0.000 2.267 267 A HA 0.210 4.530 4.320 0.001 0.000 0.213 267 A C 2.069 179.847 177.584 0.323 0.000 1.192 267 A CA -0.069 52.118 52.037 0.250 0.000 0.851 267 A CB -0.296 18.772 19.000 0.113 0.000 0.881 267 A HN 0.291 nan 8.150 nan 0.000 0.494 268 I N -0.097 120.635 120.570 0.271 0.000 2.163 268 I HA -0.265 3.906 4.170 0.001 0.000 0.243 268 I C 2.556 178.775 176.117 0.169 0.000 1.085 268 I CA 1.902 63.342 61.300 0.233 0.000 1.347 268 I CB -0.379 37.787 38.000 0.276 0.000 1.044 268 I HN 0.249 nan 8.210 nan 0.000 0.408 269 T N -0.390 114.279 114.554 0.191 0.000 2.708 269 T HA -0.240 4.110 4.350 0.001 0.000 0.266 269 T C 1.819 176.545 174.700 0.044 0.000 1.037 269 T CA 1.566 63.736 62.100 0.117 0.000 1.146 269 T CB -0.241 68.721 68.868 0.156 0.000 0.865 269 T HN 0.419 nan 8.240 nan 0.000 0.435 270 E N 0.782 121.017 120.200 0.057 0.000 2.110 270 E HA -0.118 4.233 4.350 0.001 0.000 0.193 270 E C 2.398 178.805 176.600 -0.322 0.000 0.988 270 E CA 0.933 57.268 56.400 -0.109 0.000 0.804 270 E CB -0.201 29.478 29.700 -0.035 0.000 0.745 270 E HN 0.463 nan 8.360 nan 0.000 0.458 271 A N 0.573 123.296 122.820 -0.163 0.000 1.908 271 A HA -0.233 4.087 4.320 0.001 0.000 0.218 271 A C 2.325 179.831 177.584 -0.129 0.000 1.181 271 A CA 2.040 53.978 52.037 -0.165 0.000 0.627 271 A CB -0.941 18.166 19.000 0.179 0.000 0.818 271 A HN 0.360 nan 8.150 nan 0.000 0.445 272 S N -0.811 114.851 115.700 -0.063 0.000 2.348 272 S HA -0.196 4.274 4.470 0.001 0.000 0.221 272 S C 2.263 176.808 174.600 -0.091 0.000 1.033 272 S CA 1.332 59.498 58.200 -0.056 0.000 1.010 272 S CB -0.372 62.806 63.200 -0.036 0.000 0.891 272 S HN 0.540 nan 8.310 nan 0.000 0.442 273 R N 0.829 121.258 120.500 -0.118 0.000 2.091 273 R HA -0.004 4.336 4.340 0.001 0.000 0.238 273 R C 2.387 178.553 176.300 -0.222 0.000 1.136 273 R CA 1.130 57.144 56.100 -0.144 0.000 0.959 273 R CB -1.507 28.708 30.300 -0.141 0.000 0.856 273 R HN 0.461 nan 8.270 nan 0.000 0.437 274 L N 0.594 121.640 121.223 -0.295 0.000 1.956 274 L HA -0.220 4.121 4.340 0.001 0.000 0.216 274 L C 2.537 179.251 176.870 -0.260 0.000 1.073 274 L CA 1.949 56.553 54.840 -0.393 0.000 0.762 274 L CB -0.524 41.268 42.059 -0.445 0.000 0.889 274 L HN 0.128 nan 8.230 nan 0.000 0.433 275 V N -2.018 117.839 119.914 -0.094 0.000 2.626 275 V HA -0.243 3.878 4.120 0.001 0.000 0.252 275 V C 2.163 178.317 176.094 0.099 0.000 1.067 275 V CA 1.998 64.342 62.300 0.074 0.000 1.081 275 V CB -0.452 31.423 31.823 0.088 0.000 0.686 275 V HN 0.653 nan 8.190 nan 0.000 0.468 276 E N 0.284 120.481 120.200 -0.005 0.000 2.031 276 E HA -0.176 4.174 4.350 0.001 0.000 0.193 276 E C 2.125 178.720 176.600 -0.008 0.000 0.994 276 E CA 2.213 58.612 56.400 -0.003 0.000 0.800 276 E CB -0.192 29.485 29.700 -0.040 0.000 0.752 276 E HN 0.513 nan 8.360 nan 0.000 0.447 277 V N 0.576 120.430 119.914 -0.099 0.000 2.233 277 V HA -0.261 3.859 4.120 0.001 0.000 0.247 277 V C 2.226 178.336 176.094 0.027 0.000 1.050 277 V CA 2.164 64.390 62.300 -0.123 0.000 1.010 277 V CB -0.697 30.933 31.823 -0.322 0.000 0.637 277 V HN 0.370 nan 8.190 nan 0.000 0.444 278 F N 0.868 120.866 119.950 0.080 0.000 2.171 278 F HA -0.216 4.311 4.527 0.001 0.000 0.300 278 F C 2.746 178.661 175.800 0.192 0.000 1.090 278 F CA 1.242 59.339 58.000 0.161 0.000 1.293 278 F CB -0.373 38.757 39.000 0.217 0.000 1.013 278 F HN 0.347 nan 8.300 nan 0.000 0.486 279 S N -0.295 115.638 115.700 0.388 0.000 2.414 279 S HA 0.119 4.589 4.470 0.001 0.000 0.227 279 S C 1.822 176.409 174.600 -0.021 0.000 1.022 279 S CA 0.741 58.986 58.200 0.074 0.000 0.958 279 S CB -0.108 63.183 63.200 0.152 0.000 0.797 279 S HN 0.560 nan 8.310 nan 0.000 0.493 280 G N 1.035 109.857 108.800 0.037 0.000 2.136 280 G HA2 -0.184 3.777 3.960 0.001 0.000 0.242 280 G HA3 -0.184 3.777 3.960 0.001 0.000 0.242 280 G C -0.244 174.651 174.900 -0.008 0.000 0.989 280 G CA 0.211 45.315 45.100 0.005 0.000 0.682 280 G HN 0.511 nan 8.290 nan 0.000 0.522 281 K N 0.944 121.345 120.400 0.000 0.000 2.367 281 K HA 0.400 4.720 4.320 0.001 0.000 0.263 281 K C 0.728 177.327 176.600 -0.002 0.000 1.000 281 K CA -0.651 55.634 56.287 -0.004 0.000 0.891 281 K CB 1.248 33.749 32.500 0.000 0.000 1.117 281 K HN 0.379 nan 8.250 nan 0.000 0.443 282 R N 2.136 122.631 120.500 -0.008 0.000 2.643 282 R HA 0.286 4.627 4.340 0.001 0.000 0.270 282 R C 0.777 177.069 176.300 -0.013 0.000 1.061 282 R CA -0.192 55.901 56.100 -0.012 0.000 1.107 282 R CB 0.346 30.638 30.300 -0.014 0.000 0.999 282 R HN 0.613 nan 8.270 nan 0.000 0.460 283 I N -1.438 119.122 120.570 -0.018 0.000 2.607 283 I HA 0.386 4.556 4.170 0.001 0.000 0.305 283 I C 0.361 176.464 176.117 -0.024 0.000 0.995 283 I CA -0.923 60.364 61.300 -0.021 0.000 1.148 283 I CB 2.015 39.999 38.000 -0.027 0.000 1.323 283 I HN 0.528 nan 8.210 nan 0.000 0.461 284 S N 3.688 119.373 115.700 -0.026 0.000 2.593 284 S HA 0.388 4.859 4.470 0.001 0.000 0.269 284 S C 1.143 175.724 174.600 -0.033 0.000 1.334 284 S CA -0.141 58.043 58.200 -0.027 0.000 1.015 284 S CB 1.511 64.695 63.200 -0.026 0.000 0.912 284 S HN 0.972 nan 8.310 nan 0.000 0.541 285 A N 1.667 124.470 122.820 -0.029 0.000 2.121 285 A HA -0.025 4.296 4.320 0.001 0.000 0.218 285 A C 1.499 179.057 177.584 -0.044 0.000 1.154 285 A CA 1.193 53.212 52.037 -0.030 0.000 0.679 285 A CB -1.200 17.788 19.000 -0.020 0.000 0.795 285 A HN 1.033 nan 8.150 nan 0.000 0.458 286 N N -1.220 117.451 118.700 -0.048 0.000 2.279 286 N HA 0.096 4.836 4.740 0.001 0.000 0.226 286 N C 0.335 175.797 175.510 -0.080 0.000 1.126 286 N CA -0.406 52.605 53.050 -0.063 0.000 0.846 286 N CB -0.056 38.402 38.487 -0.048 0.000 1.050 286 N HN 0.325 nan 8.380 nan 0.000 0.502 287 R N 1.464 121.915 120.500 -0.081 0.000 2.421 287 R HA 0.165 4.505 4.340 0.001 0.000 0.305 287 R C -2.244 173.975 176.300 -0.135 0.000 1.039 287 R CA -1.585 54.462 56.100 -0.089 0.000 1.003 287 R CB 0.301 30.556 30.300 -0.075 0.000 0.959 287 R HN 0.102 nan 8.270 nan 0.000 0.427 288 P HA -0.139 nan 4.420 nan 0.000 0.263 288 P C 0.442 177.594 177.300 -0.247 0.000 1.168 288 P CA 0.709 63.705 63.100 -0.173 0.000 0.759 288 P CB 0.241 31.868 31.700 -0.122 0.000 0.782 289 I N 0.269 120.620 120.570 -0.364 0.000 3.899 289 I HA -0.358 3.812 4.170 0.001 0.000 0.144 289 I C 1.142 176.976 176.117 -0.473 0.000 0.379 289 I CA 1.193 62.169 61.300 -0.540 0.000 1.237 289 I CB -1.301 36.366 38.000 -0.554 0.000 1.087 289 I HN 0.226 nan 8.210 nan 0.000 0.213 290 V N 0.137 119.879 119.914 -0.287 0.000 3.548 290 V HA 0.292 4.413 4.120 0.001 0.000 0.279 290 V C 1.317 177.354 176.094 -0.095 0.000 1.446 290 V CA 0.723 62.931 62.300 -0.153 0.000 1.023 290 V CB 0.978 32.729 31.823 -0.119 0.000 0.820 290 V HN 0.461 nan 8.190 nan 0.000 0.438 291 G N -0.053 108.668 108.800 -0.131 0.000 2.491 291 G HA2 0.116 4.076 3.960 0.001 0.000 0.238 291 G HA3 0.116 4.076 3.960 0.001 0.000 0.238 291 G C 0.718 175.593 174.900 -0.042 0.000 1.277 291 G CA 0.268 45.317 45.100 -0.084 0.000 0.851 291 G HN 0.338 nan 8.290 nan 0.000 0.573 292 E N 0.473 120.666 120.200 -0.011 0.000 2.049 292 E HA -0.166 4.184 4.350 0.001 0.000 0.198 292 E C 1.490 178.114 176.600 0.040 0.000 1.007 292 E CA 1.966 58.380 56.400 0.025 0.000 0.809 292 E CB 0.062 29.768 29.700 0.010 0.000 0.749 292 E HN 0.493 nan 8.360 nan 0.000 0.450 293 D N -0.619 119.783 120.400 0.004 0.000 2.349 293 D HA -0.028 4.612 4.640 0.001 0.000 0.224 293 D C 1.624 177.913 176.300 -0.018 0.000 1.029 293 D CA 0.107 54.110 54.000 0.005 0.000 0.879 293 D CB 0.236 41.030 40.800 -0.011 0.000 0.906 293 D HN 0.081 nan 8.370 nan 0.000 0.528 294 V N 0.037 119.897 119.914 -0.090 0.000 2.392 294 V HA -0.225 3.895 4.120 0.001 0.000 0.249 294 V C 1.606 177.539 176.094 -0.270 0.000 1.059 294 V CA 1.459 63.602 62.300 -0.261 0.000 1.051 294 V CB -0.381 31.147 31.823 -0.492 0.000 0.658 294 V HN 0.187 nan 8.190 nan 0.000 0.455 295 F N -0.291 119.663 119.950 0.006 0.000 2.776 295 F HA 0.128 4.656 4.527 0.001 0.000 0.300 295 F C 1.353 177.160 175.800 0.013 0.000 1.116 295 F CA 0.534 58.549 58.000 0.024 0.000 1.375 295 F CB 0.122 39.147 39.000 0.041 0.000 1.109 295 F HN 0.257 nan 8.300 nan 0.000 0.585 311 L N -0.491 120.673 121.223 -0.099 0.000 2.131 311 L HA 0.068 4.409 4.340 0.001 0.000 0.210 311 L C 0.260 176.823 176.870 -0.512 0.000 1.092 311 L CA 1.276 55.861 54.840 -0.425 0.000 0.759 311 L CB -0.268 41.304 42.059 -0.812 0.000 0.903 311 L HN 0.622 nan 8.230 nan 0.000 0.435 312 Y N -0.316 119.999 120.300 0.026 0.000 2.726 312 Y HA 0.576 5.127 4.550 0.001 0.000 0.367 312 Y C 0.350 176.274 175.900 0.040 0.000 1.038 312 Y CA -1.297 56.822 58.100 0.030 0.000 1.174 312 Y CB -0.312 38.166 38.460 0.030 0.000 1.265 312 Y HN -0.102 nan 8.280 nan 0.000 0.622 313 A N 2.122 125.017 122.820 0.125 0.000 2.279 313 A HA 0.329 4.649 4.320 0.001 0.000 0.306 313 A C -0.086 177.560 177.584 0.103 0.000 1.300 313 A CA -0.533 51.570 52.037 0.110 0.000 0.925 313 A CB 0.142 19.183 19.000 0.067 0.000 1.152 313 A HN 0.568 nan 8.150 nan 0.000 0.544 314 N N 3.261 122.035 118.700 0.124 0.000 2.421 314 N HA 0.316 5.056 4.740 0.001 0.000 0.285 314 N C -2.075 173.513 175.510 0.130 0.000 1.027 314 N CA -1.824 51.296 53.050 0.117 0.000 0.918 314 N CB 1.859 40.417 38.487 0.119 0.000 1.152 314 N HN 0.157 nan 8.380 nan 0.000 0.485 315 P HA -0.024 nan 4.420 nan 0.000 0.219 315 P C 0.050 177.457 177.300 0.179 0.000 1.144 315 P CA 1.078 64.249 63.100 0.119 0.000 0.806 315 P CB 0.168 31.928 31.700 0.101 0.000 0.771 316 I N 0.197 120.908 120.570 0.235 0.000 2.243 316 I HA 0.056 4.226 4.170 0.001 0.000 0.297 316 I C 0.145 176.599 176.117 0.563 0.000 1.161 316 I CA -0.205 61.340 61.300 0.409 0.000 1.298 316 I CB -0.437 37.716 38.000 0.255 0.000 1.475 316 I HN -0.162 nan 8.210 nan 0.000 0.561 317 L N 8.193 129.706 121.223 0.483 0.000 2.322 317 L HA 0.377 4.718 4.340 0.001 0.000 0.279 317 L C -1.059 175.944 176.870 0.222 0.000 1.036 317 L CA -1.623 53.427 54.840 0.349 0.000 0.807 317 L CB 1.143 43.259 42.059 0.095 0.000 1.226 317 L HN 0.235 nan 8.230 nan 0.000 0.433 318 P HA -0.241 nan 4.420 nan 0.000 0.216 318 P C 0.860 177.942 177.300 -0.363 0.000 1.153 318 P CA 1.548 63.841 63.100 -1.346 0.000 0.858 318 P CB 0.110 30.897 31.700 -1.523 0.000 0.789 319 E N 0.702 120.758 120.200 -0.241 0.000 2.347 319 E HA -0.180 4.170 4.350 0.001 0.000 0.196 319 E C 2.162 178.683 176.600 -0.132 0.000 1.008 319 E CA 0.567 56.886 56.400 -0.136 0.000 0.852 319 E CB -0.851 28.785 29.700 -0.108 0.000 0.783 319 E HN 0.259 nan 8.360 nan 0.000 0.505 320 R N 0.243 120.618 120.500 -0.209 0.000 2.148 320 R HA -0.052 4.288 4.340 0.001 0.000 0.227 320 R C 0.600 176.556 176.300 -0.575 0.000 1.103 320 R CA 1.041 56.881 56.100 -0.433 0.000 0.983 320 R CB -0.087 29.828 30.300 -0.641 0.000 0.874 320 R HN 0.143 nan 8.270 nan 0.000 0.451 321 F N -0.347 119.649 119.950 0.077 0.000 2.772 321 F HA 0.376 4.904 4.527 0.001 0.000 0.302 321 F C 0.970 176.814 175.800 0.073 0.000 1.136 321 F CA 0.108 58.170 58.000 0.104 0.000 1.322 321 F CB 1.241 40.348 39.000 0.180 0.000 0.967 321 F HN 0.150 nan 8.300 nan 0.000 0.513 322 G N 1.398 110.266 108.800 0.112 0.000 2.198 322 G HA2 -0.297 3.663 3.960 0.001 0.000 0.257 322 G HA3 -0.297 3.663 3.960 0.001 0.000 0.257 322 G C 0.128 175.066 174.900 0.063 0.000 1.042 322 G CA 0.029 45.178 45.100 0.082 0.000 0.791 322 G HN 0.459 nan 8.290 nan 0.000 0.502 323 R N -0.281 120.231 120.500 0.021 0.000 2.912 323 R HA 0.632 4.972 4.340 0.001 0.000 0.262 323 R C 0.926 177.157 176.300 -0.115 0.000 1.057 323 R CA -0.472 55.609 56.100 -0.032 0.000 0.981 323 R CB 0.627 30.915 30.300 -0.019 0.000 1.201 323 R HN 0.101 nan 8.270 nan 0.000 0.484 324 K N 0.828 121.165 120.400 -0.106 0.000 3.177 324 K HA -0.327 3.994 4.320 0.001 0.000 0.266 324 K C -0.968 175.583 176.600 -0.083 0.000 0.937 324 K CA 1.635 57.858 56.287 -0.106 0.000 0.702 324 K CB -1.122 31.273 32.500 -0.175 0.000 1.365 324 K HN 0.969 nan 8.250 nan 0.000 0.466 325 R N 0.000 120.468 120.500 -0.053 0.000 2.786 325 R HA 0.000 4.340 4.340 0.001 0.000 0.208 325 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 325 R CB 0.000 nan 30.300 nan 0.000 0.687 325 R HN 0.000 nan 8.270 nan 0.000 0.535