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 2r2s_1_A DATA FIRST_RESID 24 DATA SEQUENCE TWLSDFPQAW AETGGMGLAV RQAPLIIPLK ATSTPVSIKQ YPMSQEARLG DATA SEQUENCE IKPHIQRLLD QGILVPCQSP WNTPLLPVKK PGTNDYRPVQ DLREVNKRVE DATA SEQUENCE DIHPTVPNPY NLLSGLPPSH QWYTVLDLKD AFFCLRLHPT SQPLFAFEWR DATA SEQUENCE DPEMGISGQL TWTRLPQGFK NSPTLFDEAL HRDLADFRIQ HPDLILLQYV DATA SEQUENCE DDLLLAATSE LDCQQGTRAL LQTLGNLGYR ASAKKAQICQ KQVKYLGYLL DATA SEQUENCE KEGQR 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 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.635 174.700 -0.109 0.000 1.109 24 T CA 0.000 62.029 62.100 -0.119 0.000 1.349 24 T CB 0.000 68.775 68.868 -0.155 0.000 0.612 25 W N 0.663 122.060 121.300 0.162 0.000 2.378 25 W HA 0.285 4.946 4.660 0.001 0.000 0.313 25 W C 2.240 179.050 176.519 0.484 0.000 1.197 25 W CA 0.625 58.197 57.345 0.378 0.000 1.304 25 W CB -0.234 29.468 29.460 0.403 0.000 1.148 25 W HN 0.375 nan 8.180 nan 0.000 0.494 26 L N 0.180 121.611 121.223 0.347 0.000 2.127 26 L HA -0.259 4.082 4.340 0.001 0.000 0.211 26 L C 2.676 179.704 176.870 0.264 0.000 1.089 26 L CA 1.659 56.548 54.840 0.081 0.000 0.757 26 L CB -0.612 41.287 42.059 -0.266 0.000 0.899 26 L HN 0.039 nan 8.230 nan 0.000 0.434 27 S N -0.129 115.657 115.700 0.144 0.000 2.344 27 S HA -0.214 4.256 4.470 0.001 0.000 0.217 27 S C 1.534 176.124 174.600 -0.017 0.000 1.033 27 S CA 1.736 59.962 58.200 0.044 0.000 1.017 27 S CB -0.247 62.935 63.200 -0.030 0.000 0.941 27 S HN 0.522 nan 8.310 nan 0.000 0.430 28 D N 0.028 120.320 120.400 -0.180 0.000 2.348 28 D HA 0.009 4.649 4.640 0.001 0.000 0.216 28 D C -0.325 175.506 176.300 -0.781 0.000 0.970 28 D CA 0.662 54.323 54.000 -0.565 0.000 0.889 28 D CB -0.143 40.099 40.800 -0.930 0.000 0.912 28 D HN 0.446 nan 8.370 nan 0.000 0.524 29 F N -0.476 119.619 119.950 0.242 0.000 2.523 29 F HA 0.303 4.830 4.527 0.001 0.000 0.322 29 F C -1.857 174.066 175.800 0.205 0.000 1.361 29 F CA -2.262 55.830 58.000 0.154 0.000 1.151 29 F CB 1.606 40.640 39.000 0.058 0.000 1.391 29 F HN -0.230 nan 8.300 nan 0.000 0.566 30 P HA -0.178 nan 4.420 nan 0.000 0.215 30 P C 1.393 178.828 177.300 0.224 0.000 1.157 30 P CA 1.499 64.762 63.100 0.271 0.000 0.868 30 P CB 0.282 32.070 31.700 0.147 0.000 0.788 31 Q N -1.150 118.736 119.800 0.144 0.000 2.482 31 Q HA 0.132 4.472 4.340 0.001 0.000 0.209 31 Q C 1.802 177.823 176.000 0.036 0.000 0.961 31 Q CA 0.825 56.683 55.803 0.092 0.000 0.945 31 Q CB -0.823 27.956 28.738 0.069 0.000 1.012 31 Q HN 0.231 nan 8.270 nan 0.000 0.515 32 A N -0.714 122.079 122.820 -0.046 0.000 2.081 32 A HA 0.068 4.388 4.320 0.001 0.000 0.214 32 A C 0.134 177.492 177.584 -0.376 0.000 1.158 32 A CA -0.080 51.774 52.037 -0.304 0.000 0.724 32 A CB -0.040 18.627 19.000 -0.554 0.000 0.826 32 A HN 0.269 nan 8.150 nan 0.000 0.463 33 W N -1.760 119.612 121.300 0.119 0.000 2.496 33 W HA 0.593 5.254 4.660 0.001 0.000 0.327 33 W C 1.190 177.754 176.519 0.075 0.000 1.086 33 W CA -0.387 57.013 57.345 0.092 0.000 1.222 33 W CB 1.494 31.015 29.460 0.101 0.000 1.304 33 W HN 0.106 nan 8.180 nan 0.000 0.547 34 A N 1.388 124.399 122.820 0.317 0.000 1.902 34 A HA -0.198 4.122 4.320 0.001 0.000 0.217 34 A C 1.737 179.427 177.584 0.175 0.000 1.181 34 A CA 1.733 53.886 52.037 0.194 0.000 0.623 34 A CB -0.401 18.688 19.000 0.149 0.000 0.818 34 A HN 0.751 nan 8.150 nan 0.000 0.443 35 E N -0.508 119.805 120.200 0.188 0.000 2.130 35 E HA -0.134 4.217 4.350 0.001 0.000 0.196 35 E C 1.541 178.212 176.600 0.119 0.000 0.998 35 E CA 1.923 58.393 56.400 0.118 0.000 0.806 35 E CB -0.164 29.573 29.700 0.062 0.000 0.738 35 E HN 0.786 nan 8.360 nan 0.000 0.459 36 T N -5.290 109.371 114.554 0.178 0.000 3.399 36 T HA 0.376 4.726 4.350 0.001 0.000 0.305 36 T C 1.119 175.918 174.700 0.164 0.000 0.983 36 T CA 0.003 62.194 62.100 0.152 0.000 0.967 36 T CB 0.714 69.671 68.868 0.148 0.000 1.186 36 T HN 0.110 nan 8.240 nan 0.000 0.504 37 G N 0.404 109.305 108.800 0.168 0.000 2.848 37 G HA2 0.571 4.532 3.960 0.001 0.000 0.213 37 G HA3 0.571 4.532 3.960 0.001 0.000 0.213 37 G C 0.917 175.875 174.900 0.097 0.000 1.101 37 G CA 0.106 45.286 45.100 0.134 0.000 0.778 37 G HN 1.166 nan 8.290 nan 0.000 0.536 38 G N -0.106 108.752 108.800 0.098 0.000 2.781 38 G HA2 0.072 4.032 3.960 0.001 0.000 0.683 38 G HA3 0.072 4.032 3.960 0.001 0.000 0.683 38 G C -0.059 174.889 174.900 0.081 0.000 1.390 38 G CA -0.205 44.942 45.100 0.078 0.000 0.850 38 G HN 0.734 nan 8.290 nan 0.000 0.557 39 M N 0.973 120.619 119.600 0.076 0.000 2.219 39 M HA 0.445 4.926 4.480 0.001 0.000 0.340 39 M C 1.289 177.637 176.300 0.079 0.000 1.135 39 M CA 1.236 56.590 55.300 0.090 0.000 0.976 39 M CB -0.072 32.575 32.600 0.079 0.000 1.713 39 M HN 1.639 nan 8.290 nan 0.000 0.457 40 G N 4.138 112.997 108.800 0.098 0.000 2.535 40 G HA2 0.647 4.607 3.960 0.001 0.000 0.303 40 G HA3 0.647 4.607 3.960 0.001 0.000 0.303 40 G C -1.495 173.433 174.900 0.047 0.000 1.237 40 G CA -0.700 44.436 45.100 0.061 0.000 0.986 40 G HN 0.898 nan 8.290 nan 0.000 0.494 41 L N -0.085 121.117 121.223 -0.034 0.000 3.141 41 L HA 0.453 4.793 4.340 0.001 0.000 0.254 41 L C -0.371 176.410 176.870 -0.148 0.000 0.951 41 L CA -0.563 54.259 54.840 -0.030 0.000 1.138 41 L CB 0.753 42.812 42.059 0.001 0.000 1.685 41 L HN 0.800 nan 8.230 nan 0.000 0.556 42 A N 4.243 126.952 122.820 -0.185 0.000 2.475 42 A HA 0.421 4.742 4.320 0.001 0.000 0.293 42 A C 1.199 178.724 177.584 -0.099 0.000 1.252 42 A CA 0.250 52.116 52.037 -0.286 0.000 0.920 42 A CB 0.093 18.988 19.000 -0.176 0.000 1.125 42 A HN 0.951 nan 8.150 nan 0.000 0.528 43 V N 1.543 121.399 119.914 -0.097 0.000 2.548 43 V HA -0.120 4.001 4.120 0.001 0.000 0.249 43 V C 1.920 178.007 176.094 -0.012 0.000 1.055 43 V CA 1.224 63.503 62.300 -0.035 0.000 1.065 43 V CB -0.806 30.999 31.823 -0.031 0.000 0.681 43 V HN 0.784 nan 8.190 nan 0.000 0.462 44 R N 0.314 120.805 120.500 -0.014 0.000 2.280 44 R HA 0.106 4.447 4.340 0.001 0.000 0.207 44 R C 0.399 176.711 176.300 0.020 0.000 1.043 44 R CA 0.347 56.453 56.100 0.010 0.000 1.006 44 R CB -0.263 30.049 30.300 0.020 0.000 0.885 44 R HN 0.572 nan 8.270 nan 0.000 0.467 45 Q N 0.296 120.110 119.800 0.023 0.000 2.257 45 Q HA 0.404 4.745 4.340 0.001 0.000 0.255 45 Q C -0.472 175.552 176.000 0.040 0.000 0.920 45 Q CA -0.362 55.464 55.803 0.037 0.000 0.927 45 Q CB 1.813 30.584 28.738 0.056 0.000 1.229 45 Q HN 0.051 nan 8.270 nan 0.000 0.433 46 A N 4.329 127.170 122.820 0.036 0.000 2.388 46 A HA 0.504 4.825 4.320 0.001 0.000 0.257 46 A C -2.034 175.584 177.584 0.056 0.000 1.095 46 A CA -1.249 50.809 52.037 0.036 0.000 0.791 46 A CB -0.304 18.703 19.000 0.012 0.000 1.029 46 A HN 0.449 nan 8.150 nan 0.000 0.489 47 P HA 0.047 nan 4.420 nan 0.000 0.260 47 P C -0.720 176.646 177.300 0.110 0.000 1.172 47 P CA 0.596 63.778 63.100 0.136 0.000 0.760 47 P CB 0.161 32.006 31.700 0.241 0.000 0.773 48 L N 4.547 125.845 121.223 0.125 0.000 2.367 48 L HA 0.269 4.609 4.340 0.001 0.000 0.275 48 L C 0.606 177.556 176.870 0.133 0.000 1.129 48 L CA -0.172 54.732 54.840 0.108 0.000 0.839 48 L CB 0.146 42.278 42.059 0.122 0.000 1.133 48 L HN 0.277 nan 8.230 nan 0.000 0.453 49 I N 4.234 124.854 120.570 0.082 0.000 2.377 49 I HA 0.280 4.450 4.170 0.001 0.000 0.293 49 I C -0.243 175.924 176.117 0.083 0.000 0.987 49 I CA -0.483 60.868 61.300 0.086 0.000 1.185 49 I CB 1.744 39.752 38.000 0.013 0.000 1.341 49 I HN 0.335 nan 8.210 nan 0.000 0.455 50 I N 7.499 128.109 120.570 0.068 0.000 2.306 50 I HA 0.321 4.492 4.170 0.001 0.000 0.288 50 I C -2.220 173.921 176.117 0.040 0.000 1.036 50 I CA -2.290 59.057 61.300 0.077 0.000 1.221 50 I CB 0.247 38.261 38.000 0.024 0.000 1.385 50 I HN 0.216 nan 8.210 nan 0.000 0.472 51 P HA 0.292 nan 4.420 nan 0.000 0.271 51 P C -0.128 177.207 177.300 0.058 0.000 1.220 51 P CA -0.172 62.959 63.100 0.052 0.000 0.768 51 P CB 0.804 32.536 31.700 0.053 0.000 0.848 52 L N 2.615 123.871 121.223 0.054 0.000 2.454 52 L HA 0.356 4.697 4.340 0.001 0.000 0.256 52 L C 1.021 177.936 176.870 0.076 0.000 1.136 52 L CA -0.876 54.008 54.840 0.074 0.000 0.804 52 L CB 0.547 42.666 42.059 0.101 0.000 1.181 52 L HN 0.270 nan 8.230 nan 0.000 0.469 53 K N 0.215 120.667 120.400 0.087 0.000 2.202 53 K HA 0.238 4.559 4.320 0.001 0.000 0.264 53 K C 0.867 177.507 176.600 0.066 0.000 1.010 53 K CA -0.030 56.300 56.287 0.072 0.000 0.940 53 K CB 1.172 33.717 32.500 0.075 0.000 0.983 53 K HN 0.697 nan 8.250 nan 0.000 0.475 54 A N 1.513 124.364 122.820 0.051 0.000 1.997 54 A HA -0.191 4.130 4.320 0.001 0.000 0.221 54 A C 1.810 179.420 177.584 0.044 0.000 1.172 54 A CA 2.423 54.486 52.037 0.043 0.000 0.645 54 A CB -0.845 18.175 19.000 0.034 0.000 0.813 54 A HN 0.859 nan 8.150 nan 0.000 0.454 55 T N -3.454 111.128 114.554 0.046 0.000 3.105 55 T HA 0.313 4.663 4.350 0.001 0.000 0.253 55 T C 0.409 175.139 174.700 0.050 0.000 1.047 55 T CA 0.345 62.469 62.100 0.040 0.000 0.944 55 T CB -0.096 68.792 68.868 0.033 0.000 1.016 55 T HN 0.112 nan 8.240 nan 0.000 0.544 56 S N 2.267 118.013 115.700 0.077 0.000 2.465 56 S HA 0.413 4.883 4.470 0.001 0.000 0.280 56 S C 0.080 174.734 174.600 0.091 0.000 1.232 56 S CA -0.242 58.026 58.200 0.113 0.000 1.066 56 S CB 0.759 64.067 63.200 0.180 0.000 0.929 56 S HN 0.461 nan 8.310 nan 0.000 0.494 57 T N 4.724 119.285 114.554 0.013 0.000 2.863 57 T HA 0.481 4.832 4.350 0.001 0.000 0.285 57 T C -2.552 171.948 174.700 -0.333 0.000 1.009 57 T CA -1.941 60.097 62.100 -0.103 0.000 0.989 57 T CB 0.929 69.740 68.868 -0.094 0.000 1.004 57 T HN 0.195 nan 8.240 nan 0.000 0.455 58 P HA 0.062 nan 4.420 nan 0.000 0.267 58 P C -1.365 175.389 177.300 -0.909 0.000 1.175 58 P CA -0.030 62.132 63.100 -1.563 0.000 0.763 58 P CB 0.402 31.379 31.700 -1.205 0.000 0.795 59 V N 2.389 121.787 119.914 -0.861 0.000 2.569 59 V HA 0.448 4.569 4.120 0.001 0.000 0.301 59 V C -0.748 175.289 176.094 -0.095 0.000 1.044 59 V CA -0.277 61.869 62.300 -0.257 0.000 0.874 59 V CB 1.827 33.634 31.823 -0.026 0.000 1.002 59 V HN 0.509 nan 8.190 nan 0.000 0.424 60 S N 7.772 123.427 115.700 -0.075 0.000 2.601 60 S HA 0.603 5.073 4.470 0.001 0.000 0.312 60 S C -0.609 174.005 174.600 0.022 0.000 1.107 60 S CA -0.529 57.670 58.200 -0.003 0.000 1.129 60 S CB 0.235 63.416 63.200 -0.032 0.000 0.982 60 S HN 0.644 nan 8.310 nan 0.000 0.469 61 I N 4.856 125.456 120.570 0.050 0.000 2.315 61 I HA 0.315 4.485 4.170 0.001 0.000 0.291 61 I C 0.500 176.623 176.117 0.010 0.000 1.006 61 I CA -0.830 60.493 61.300 0.039 0.000 1.265 61 I CB 0.929 38.954 38.000 0.043 0.000 1.387 61 I HN 0.363 nan 8.210 nan 0.000 0.475 62 K N 5.562 125.977 120.400 0.026 0.000 2.451 62 K HA -0.011 4.310 4.320 0.001 0.000 0.280 62 K C -0.076 176.504 176.600 -0.033 0.000 1.020 62 K CA -0.008 56.294 56.287 0.023 0.000 1.008 62 K CB 0.624 33.158 32.500 0.057 0.000 0.917 62 K HN 0.478 nan 8.250 nan 0.000 0.478 63 Q N 3.280 123.063 119.800 -0.028 0.000 2.333 63 Q HA -0.066 4.274 4.340 0.001 0.000 0.299 63 Q C -1.025 175.004 176.000 0.048 0.000 1.067 63 Q CA 0.693 56.455 55.803 -0.068 0.000 0.943 63 Q CB 0.204 28.969 28.738 0.045 0.000 1.233 63 Q HN 0.264 nan 8.270 nan 0.000 0.401 64 Y N 4.239 124.586 120.300 0.078 0.000 2.301 64 Y HA 0.316 4.867 4.550 0.001 0.000 0.328 64 Y C -1.641 174.288 175.900 0.048 0.000 1.242 64 Y CA -2.585 55.549 58.100 0.057 0.000 1.323 64 Y CB -0.434 38.059 38.460 0.055 0.000 1.266 64 Y HN 0.653 nan 8.280 nan 0.000 0.527 65 P HA 0.127 nan 4.420 nan 0.000 0.269 65 P C -0.916 176.444 177.300 0.100 0.000 1.215 65 P CA -0.133 63.032 63.100 0.109 0.000 0.780 65 P CB 1.068 32.809 31.700 0.068 0.000 0.898 66 M N 1.689 121.325 119.600 0.060 0.000 2.224 66 M HA 0.192 4.672 4.480 0.001 0.000 0.281 66 M C -0.179 176.122 176.300 0.001 0.000 1.025 66 M CA -0.494 54.829 55.300 0.038 0.000 0.954 66 M CB 1.935 34.568 32.600 0.056 0.000 1.639 66 M HN 0.474 nan 8.290 nan 0.000 0.461 67 S N 3.288 118.978 115.700 -0.017 0.000 2.558 67 S HA 0.018 4.489 4.470 0.001 0.000 0.287 67 S C 0.806 175.380 174.600 -0.042 0.000 1.321 67 S CA -0.119 58.066 58.200 -0.025 0.000 1.048 67 S CB 1.004 64.188 63.200 -0.028 0.000 0.844 67 S HN 0.853 nan 8.310 nan 0.000 0.512 68 Q N 1.324 121.108 119.800 -0.026 0.000 2.152 68 Q HA -0.205 4.136 4.340 0.001 0.000 0.206 68 Q C 2.098 178.081 176.000 -0.029 0.000 0.985 68 Q CA 2.219 58.009 55.803 -0.022 0.000 0.863 68 Q CB -0.475 28.256 28.738 -0.011 0.000 0.904 68 Q HN 1.038 nan 8.270 nan 0.000 0.422 69 E N -0.224 119.953 120.200 -0.038 0.000 2.058 69 E HA -0.193 4.157 4.350 0.001 0.000 0.194 69 E C 1.842 178.333 176.600 -0.182 0.000 0.997 69 E CA 1.225 57.600 56.400 -0.041 0.000 0.801 69 E CB -0.050 29.657 29.700 0.010 0.000 0.746 69 E HN 0.302 nan 8.360 nan 0.000 0.450 70 A N 1.445 124.053 122.820 -0.354 0.000 1.877 70 A HA -0.208 4.112 4.320 0.001 0.000 0.216 70 A C 2.263 179.708 177.584 -0.232 0.000 1.186 70 A CA 1.698 53.355 52.037 -0.632 0.000 0.620 70 A CB -0.669 18.034 19.000 -0.494 0.000 0.822 70 A HN 0.289 nan 8.150 nan 0.000 0.443 71 R N -0.981 119.484 120.500 -0.059 0.000 2.091 71 R HA -0.136 4.205 4.340 0.001 0.000 0.238 71 R C 1.722 178.123 176.300 0.169 0.000 1.136 71 R CA 1.525 57.692 56.100 0.113 0.000 0.959 71 R CB -0.318 30.021 30.300 0.065 0.000 0.856 71 R HN 0.382 nan 8.270 nan 0.000 0.437 72 L N -0.090 121.182 121.223 0.081 0.000 2.141 72 L HA 0.018 4.359 4.340 0.001 0.000 0.209 72 L C 2.393 179.344 176.870 0.136 0.000 1.094 72 L CA 1.964 56.871 54.840 0.112 0.000 0.763 72 L CB -1.261 40.843 42.059 0.074 0.000 0.908 72 L HN 0.373 nan 8.230 nan 0.000 0.437 73 G N 0.072 108.933 108.800 0.102 0.000 2.432 73 G HA2 -0.198 3.763 3.960 0.001 0.000 0.219 73 G HA3 -0.198 3.763 3.960 0.001 0.000 0.219 73 G C 1.470 176.517 174.900 0.244 0.000 1.135 73 G CA 0.974 46.200 45.100 0.210 0.000 0.767 73 G HN 0.543 nan 8.290 nan 0.000 0.550 74 I N -2.149 118.522 120.570 0.168 0.000 3.603 74 I HA 0.296 4.466 4.170 0.001 0.000 0.297 74 I C 2.204 178.413 176.117 0.152 0.000 1.269 74 I CA 0.427 61.810 61.300 0.139 0.000 1.361 74 I CB -0.050 37.941 38.000 -0.016 0.000 1.063 74 I HN 0.016 nan 8.210 nan 0.000 0.448 75 K N 2.427 122.941 120.400 0.190 0.000 2.034 75 K HA -0.157 4.163 4.320 0.001 0.000 0.214 75 K C -0.409 176.255 176.600 0.106 0.000 1.051 75 K CA 2.464 58.865 56.287 0.190 0.000 0.931 75 K CB -1.153 31.517 32.500 0.283 0.000 0.715 75 K HN 0.244 nan 8.250 nan 0.000 0.446 76 P HA -0.174 nan 4.420 nan 0.000 0.216 76 P C 0.612 177.875 177.300 -0.063 0.000 1.157 76 P CA 1.777 64.874 63.100 -0.006 0.000 0.880 76 P CB -0.122 31.534 31.700 -0.073 0.000 0.791 77 H N -1.047 118.009 119.070 -0.022 0.000 2.253 77 H HA -0.121 4.435 4.556 0.001 0.000 0.296 77 H C 1.990 177.258 175.328 -0.099 0.000 1.074 77 H CA 1.298 57.325 56.048 -0.035 0.000 1.263 77 H CB -1.261 28.489 29.762 -0.020 0.000 1.363 77 H HN -0.031 nan 8.280 nan 0.000 0.489 78 I N 0.710 121.252 120.570 -0.046 0.000 2.091 78 I HA -0.369 3.802 4.170 0.001 0.000 0.240 78 I C 2.497 178.514 176.117 -0.167 0.000 1.046 78 I CA 1.684 62.834 61.300 -0.250 0.000 1.306 78 I CB -1.292 36.339 38.000 -0.614 0.000 1.018 78 I HN 0.331 nan 8.210 nan 0.000 0.404 79 Q N 1.164 120.906 119.800 -0.096 0.000 2.012 79 Q HA -0.273 4.067 4.340 0.001 0.000 0.211 79 Q C 2.445 178.417 176.000 -0.048 0.000 1.009 79 Q CA 2.530 58.312 55.803 -0.036 0.000 0.866 79 Q CB -0.581 28.162 28.738 0.008 0.000 0.945 79 Q HN 0.399 nan 8.270 nan 0.000 0.414 80 R N -0.648 119.825 120.500 -0.044 0.000 2.159 80 R HA -0.113 4.228 4.340 0.001 0.000 0.237 80 R C 2.270 178.538 176.300 -0.054 0.000 1.131 80 R CA 1.302 57.378 56.100 -0.040 0.000 0.982 80 R CB -0.268 30.010 30.300 -0.037 0.000 0.868 80 R HN 0.404 nan 8.270 nan 0.000 0.453 81 L N 0.262 121.437 121.223 -0.080 0.000 2.109 81 L HA -0.148 4.193 4.340 0.001 0.000 0.207 81 L C 2.315 179.097 176.870 -0.146 0.000 1.086 81 L CA 0.886 55.648 54.840 -0.131 0.000 0.760 81 L CB -0.257 41.690 42.059 -0.187 0.000 0.910 81 L HN 0.274 nan 8.230 nan 0.000 0.437 82 L N -0.459 120.684 121.223 -0.133 0.000 2.056 82 L HA -0.207 4.134 4.340 0.001 0.000 0.207 82 L C 2.093 178.920 176.870 -0.073 0.000 1.078 82 L CA 1.035 55.807 54.840 -0.113 0.000 0.749 82 L CB -0.548 41.458 42.059 -0.087 0.000 0.901 82 L HN 0.284 nan 8.230 nan 0.000 0.433 83 D N -0.344 120.023 120.400 -0.054 0.000 2.263 83 D HA -0.181 4.459 4.640 0.001 0.000 0.208 83 D C 1.887 178.167 176.300 -0.033 0.000 0.971 83 D CA 1.017 54.997 54.000 -0.034 0.000 0.867 83 D CB -0.038 40.748 40.800 -0.023 0.000 0.929 83 D HN 0.420 nan 8.370 nan 0.000 0.492 84 Q N -0.713 119.059 119.800 -0.046 0.000 2.319 84 Q HA 0.239 4.579 4.340 0.001 0.000 0.202 84 Q C 0.959 176.932 176.000 -0.045 0.000 0.896 84 Q CA 0.217 55.997 55.803 -0.038 0.000 0.942 84 Q CB 0.745 29.458 28.738 -0.042 0.000 1.083 84 Q HN 0.254 nan 8.270 nan 0.000 0.510 85 G N 1.148 109.915 108.800 -0.055 0.000 2.168 85 G HA2 -0.284 3.676 3.960 0.001 0.000 0.257 85 G HA3 -0.284 3.676 3.960 0.001 0.000 0.257 85 G C 0.646 175.509 174.900 -0.062 0.000 0.997 85 G CA 0.580 45.649 45.100 -0.051 0.000 0.708 85 G HN 0.459 nan 8.290 nan 0.000 0.520 86 I N -0.868 119.640 120.570 -0.103 0.000 3.030 86 I HA 0.257 4.428 4.170 0.001 0.000 0.270 86 I C 1.200 177.226 176.117 -0.152 0.000 1.211 86 I CA 0.637 61.867 61.300 -0.118 0.000 1.479 86 I CB 0.058 37.913 38.000 -0.242 0.000 1.105 86 I HN 0.104 nan 8.210 nan 0.000 0.447 87 L N 2.050 123.132 121.223 -0.234 0.000 2.362 87 L HA 0.519 4.859 4.340 0.001 0.000 0.275 87 L C -0.698 176.041 176.870 -0.217 0.000 0.998 87 L CA -0.695 53.942 54.840 -0.338 0.000 0.820 87 L CB 2.345 44.134 42.059 -0.450 0.000 1.270 87 L HN -0.145 nan 8.230 nan 0.000 0.415 88 V N 1.467 121.262 119.914 -0.198 0.000 3.040 88 V HA 0.712 4.833 4.120 0.001 0.000 0.312 88 V C -2.784 173.221 176.094 -0.148 0.000 1.115 88 V CA -2.547 59.672 62.300 -0.135 0.000 0.998 88 V CB 1.934 33.707 31.823 -0.084 0.000 1.042 88 V HN 0.478 nan 8.190 nan 0.000 0.433 89 P HA 0.558 nan 4.420 nan 0.000 0.272 89 P C -0.381 176.864 177.300 -0.091 0.000 1.223 89 P CA 0.029 63.069 63.100 -0.101 0.000 0.784 89 P CB 0.615 32.277 31.700 -0.063 0.000 0.923 90 C N 0.515 119.759 119.300 -0.093 0.000 3.254 90 C HA 0.739 5.199 4.460 0.001 0.000 0.374 90 C C -1.780 173.178 174.990 -0.054 0.000 1.710 90 C CA -0.495 58.482 59.018 -0.068 0.000 1.149 90 C CB 0.987 28.686 27.740 -0.070 0.000 2.019 90 C HN 0.599 nan 8.230 nan 0.000 0.427 91 Q N 1.096 120.877 119.800 -0.032 0.000 2.567 91 Q HA 0.572 4.912 4.340 0.001 0.000 0.233 91 Q C -1.392 174.613 176.000 0.008 0.000 0.833 91 Q CA 0.309 56.102 55.803 -0.017 0.000 0.844 91 Q CB 1.529 30.257 28.738 -0.017 0.000 1.423 91 Q HN 1.163 nan 8.270 nan 0.000 0.442 92 S N 3.011 118.730 115.700 0.031 0.000 2.599 92 S HA 0.712 5.182 4.470 0.001 0.000 0.294 92 S C -2.288 172.355 174.600 0.071 0.000 1.094 92 S CA -1.538 56.713 58.200 0.086 0.000 0.931 92 S CB 1.451 64.743 63.200 0.153 0.000 1.093 92 S HN 0.580 nan 8.310 nan 0.000 0.488 93 P HA 0.201 nan 4.420 nan 0.000 0.236 93 P C -0.650 176.565 177.300 -0.142 0.000 1.177 93 P CA 0.266 63.313 63.100 -0.090 0.000 0.773 93 P CB 0.066 31.657 31.700 -0.182 0.000 0.878 94 W N 0.628 121.912 121.300 -0.027 0.000 2.253 94 W HA 0.482 5.142 4.660 0.001 0.000 0.348 94 W C 0.343 176.866 176.519 0.007 0.000 1.229 94 W CA 0.238 57.572 57.345 -0.019 0.000 1.335 94 W CB 0.378 29.808 29.460 -0.049 0.000 1.165 94 W HN -0.232 nan 8.180 nan 0.000 0.631 95 N N -0.248 118.640 118.700 0.314 0.000 4.937 95 N HA 0.225 4.966 4.740 0.001 0.000 0.165 95 N C -1.696 173.935 175.510 0.201 0.000 1.017 95 N CA -0.316 52.866 53.050 0.221 0.000 1.167 95 N CB 0.591 39.155 38.487 0.129 0.000 1.558 95 N HN 0.349 nan 8.380 nan 0.000 0.908 96 T N 0.837 115.521 114.554 0.218 0.000 2.900 96 T HA 0.662 5.012 4.350 0.001 0.000 0.295 96 T C -2.966 171.785 174.700 0.084 0.000 1.044 96 T CA -1.640 60.547 62.100 0.146 0.000 0.995 96 T CB 2.199 71.177 68.868 0.183 0.000 1.072 96 T HN 0.244 nan 8.240 nan 0.000 0.473 97 P HA 0.202 nan 4.420 nan 0.000 0.268 97 P C -0.984 176.268 177.300 -0.079 0.000 1.208 97 P CA -0.517 62.443 63.100 -0.233 0.000 0.777 97 P CB 0.647 31.892 31.700 -0.758 0.000 0.875 98 L N 3.030 124.227 121.223 -0.045 0.000 2.313 98 L HA 0.405 4.745 4.340 0.001 0.000 0.283 98 L C -0.631 176.259 176.870 0.034 0.000 1.013 98 L CA -0.516 54.307 54.840 -0.027 0.000 0.816 98 L CB 0.832 42.886 42.059 -0.008 0.000 1.236 98 L HN 0.212 nan 8.230 nan 0.000 0.419 99 L N 6.390 127.637 121.223 0.039 0.000 2.322 99 L HA 0.592 4.932 4.340 0.001 0.000 0.281 99 L C -2.307 174.605 176.870 0.070 0.000 1.014 99 L CA -1.783 53.111 54.840 0.090 0.000 0.815 99 L CB 1.648 43.773 42.059 0.110 0.000 1.247 99 L HN 0.445 nan 8.230 nan 0.000 0.421 100 P HA 0.252 nan 4.420 nan 0.000 0.291 100 P C -0.723 176.717 177.300 0.234 0.000 1.340 100 P CA -0.198 62.979 63.100 0.129 0.000 0.799 100 P CB 1.325 33.040 31.700 0.024 0.000 0.917 101 V N 4.955 124.977 119.914 0.178 0.000 2.881 101 V HA 0.585 4.706 4.120 0.001 0.000 0.316 101 V C 0.260 176.385 176.094 0.052 0.000 1.070 101 V CA -0.473 61.898 62.300 0.118 0.000 0.976 101 V CB 2.162 34.013 31.823 0.045 0.000 1.038 101 V HN 0.492 nan 8.190 nan 0.000 0.446 102 K N 2.352 122.726 120.400 -0.044 0.000 2.439 102 K HA 0.663 4.984 4.320 0.001 0.000 0.260 102 K C -0.596 175.944 176.600 -0.100 0.000 1.032 102 K CA -0.962 55.228 56.287 -0.161 0.000 0.882 102 K CB 1.921 34.187 32.500 -0.390 0.000 1.420 102 K HN 0.267 nan 8.250 nan 0.000 0.455 103 K N -0.294 120.043 120.400 -0.104 0.000 2.362 103 K HA 0.261 4.582 4.320 0.001 0.000 0.203 103 K C -1.353 175.207 176.600 -0.067 0.000 1.198 103 K CA 0.048 56.294 56.287 -0.068 0.000 0.908 103 K CB -1.140 31.329 32.500 -0.052 0.000 1.236 103 K HN 0.447 nan 8.250 nan 0.000 0.487 104 P HA 0.010 nan 4.420 nan 0.000 0.330 104 P C 1.310 178.572 177.300 -0.063 0.000 1.377 104 P CA 0.473 63.535 63.100 -0.065 0.000 0.793 104 P CB -0.250 31.408 31.700 -0.070 0.000 1.813 105 G N -1.730 107.037 108.800 -0.055 0.000 2.446 105 G HA2 -0.194 3.766 3.960 0.001 0.000 0.217 105 G HA3 -0.194 3.766 3.960 0.001 0.000 0.217 105 G C 1.123 175.989 174.900 -0.057 0.000 1.168 105 G CA 1.981 47.055 45.100 -0.043 0.000 0.771 105 G HN 0.639 nan 8.290 nan 0.000 0.551 106 T N -2.543 111.951 114.554 -0.099 0.000 4.643 106 T HA 0.032 4.383 4.350 0.001 0.000 0.307 106 T C 0.257 174.750 174.700 -0.345 0.000 0.936 106 T CA 0.296 62.306 62.100 -0.151 0.000 0.626 106 T CB -0.853 67.987 68.868 -0.046 0.000 0.965 106 T HN 0.292 nan 8.240 nan 0.000 0.670 107 N N 2.697 121.235 118.700 -0.270 0.000 2.328 107 N HA 0.330 5.070 4.740 0.001 0.000 0.277 107 N C -1.036 174.202 175.510 -0.453 0.000 1.286 107 N CA 1.092 53.949 53.050 -0.321 0.000 0.949 107 N CB 0.334 38.760 38.487 -0.102 0.000 1.136 107 N HN 0.473 nan 8.380 nan 0.000 0.550 108 D N -0.353 119.891 120.400 -0.260 0.000 3.666 108 D HA -0.268 4.372 4.640 0.001 0.000 0.220 108 D C -1.086 175.081 176.300 -0.222 0.000 1.105 108 D CA 0.669 54.595 54.000 -0.122 0.000 1.111 108 D CB -1.745 39.022 40.800 -0.054 0.000 0.790 108 D HN 0.312 nan 8.370 nan 0.000 0.389 109 Y N 1.041 121.369 120.300 0.047 0.000 2.374 109 Y HA 0.606 5.157 4.550 0.001 0.000 0.322 109 Y C 1.493 177.356 175.900 -0.062 0.000 1.275 109 Y CA -0.625 57.480 58.100 0.008 0.000 1.307 109 Y CB 1.150 39.622 38.460 0.020 0.000 1.282 109 Y HN 0.148 nan 8.280 nan 0.000 0.509 110 R N 1.812 122.337 120.500 0.042 0.000 2.564 110 R HA 0.342 4.683 4.340 0.001 0.000 0.284 110 R C -3.036 173.181 176.300 -0.137 0.000 1.031 110 R CA -2.178 53.803 56.100 -0.198 0.000 0.904 110 R CB 1.872 32.091 30.300 -0.134 0.000 1.199 110 R HN 0.354 nan 8.270 nan 0.000 0.443 111 P HA 0.068 nan 4.420 nan 0.000 0.271 111 P C -0.666 176.586 177.300 -0.080 0.000 1.220 111 P CA -0.109 62.912 63.100 -0.131 0.000 0.768 111 P CB 1.141 32.733 31.700 -0.181 0.000 0.848 112 V N 4.241 124.124 119.914 -0.052 0.000 2.524 112 V HA 0.250 4.370 4.120 0.001 0.000 0.297 112 V C 0.154 176.226 176.094 -0.036 0.000 1.035 112 V CA -0.573 61.707 62.300 -0.033 0.000 0.867 112 V CB 1.676 33.494 31.823 -0.008 0.000 1.004 112 V HN 0.545 nan 8.190 nan 0.000 0.426 113 Q N 3.037 122.809 119.800 -0.048 0.000 2.243 113 Q HA 0.282 4.623 4.340 0.001 0.000 0.252 113 Q C -0.555 175.452 176.000 0.012 0.000 0.909 113 Q CA -0.510 55.270 55.803 -0.039 0.000 0.922 113 Q CB 1.378 30.091 28.738 -0.042 0.000 1.215 113 Q HN 0.774 nan 8.270 nan 0.000 0.427 114 D N 5.169 125.592 120.400 0.039 0.000 2.468 114 D HA 0.100 4.740 4.640 0.001 0.000 0.218 114 D C 0.139 176.495 176.300 0.094 0.000 1.155 114 D CA -0.012 54.029 54.000 0.068 0.000 0.924 114 D CB 0.437 41.290 40.800 0.088 0.000 1.029 114 D HN 0.687 nan 8.370 nan 0.000 0.515 115 L N 3.363 124.644 121.223 0.097 0.000 2.611 115 L HA 0.164 4.505 4.340 0.001 0.000 0.229 115 L C 2.333 179.292 176.870 0.148 0.000 1.137 115 L CA -0.203 54.722 54.840 0.141 0.000 0.901 115 L CB 0.081 42.224 42.059 0.140 0.000 1.098 115 L HN 0.183 nan 8.230 nan 0.000 0.456 116 R N 0.273 120.845 120.500 0.120 0.000 2.133 116 R HA -0.200 4.140 4.340 0.001 0.000 0.247 116 R C 1.846 178.225 176.300 0.132 0.000 1.151 116 R CA 1.355 57.524 56.100 0.114 0.000 0.971 116 R CB -0.139 30.218 30.300 0.094 0.000 0.866 116 R HN 0.363 nan 8.270 nan 0.000 0.447 117 E N 0.126 120.416 120.200 0.150 0.000 2.107 117 E HA -0.094 4.256 4.350 0.001 0.000 0.191 117 E C 2.173 178.900 176.600 0.213 0.000 0.982 117 E CA 0.802 57.303 56.400 0.168 0.000 0.809 117 E CB -0.063 29.741 29.700 0.172 0.000 0.756 117 E HN 0.154 nan 8.360 nan 0.000 0.459 118 V N 2.563 122.608 119.914 0.218 0.000 2.307 118 V HA -0.238 3.882 4.120 0.001 0.000 0.245 118 V C 2.004 178.201 176.094 0.172 0.000 1.045 118 V CA 1.545 63.948 62.300 0.172 0.000 1.024 118 V CB -0.527 31.343 31.823 0.078 0.000 0.651 118 V HN 0.212 nan 8.190 nan 0.000 0.449 119 N N 0.428 119.254 118.700 0.210 0.000 2.094 119 N HA -0.200 4.541 4.740 0.001 0.000 0.191 119 N C 1.802 177.407 175.510 0.160 0.000 1.023 119 N CA 1.452 54.635 53.050 0.221 0.000 0.857 119 N CB -0.323 38.268 38.487 0.172 0.000 1.013 119 N HN 0.527 nan 8.380 nan 0.000 0.426 120 K N 0.640 121.125 120.400 0.142 0.000 2.103 120 K HA -0.050 4.270 4.320 0.001 0.000 0.207 120 K C 1.590 178.267 176.600 0.129 0.000 1.048 120 K CA 1.017 57.375 56.287 0.119 0.000 0.930 120 K CB -0.048 32.520 32.500 0.113 0.000 0.716 120 K HN 0.188 nan 8.250 nan 0.000 0.444 121 R N 0.375 120.975 120.500 0.166 0.000 2.334 121 R HA 0.133 4.474 4.340 0.001 0.000 0.220 121 R C -0.098 176.294 176.300 0.153 0.000 0.917 121 R CA -0.177 56.033 56.100 0.183 0.000 1.073 121 R CB 0.584 31.067 30.300 0.305 0.000 1.056 121 R HN -0.093 nan 8.270 nan 0.000 0.506 122 V N 1.109 121.106 119.914 0.139 0.000 2.716 122 V HA 0.097 4.217 4.120 0.001 0.000 0.304 122 V C 0.133 176.300 176.094 0.121 0.000 1.053 122 V CA -0.824 61.557 62.300 0.136 0.000 0.984 122 V CB 1.925 33.889 31.823 0.235 0.000 1.021 122 V HN 0.036 nan 8.190 nan 0.000 0.467 123 E N 2.883 123.147 120.200 0.107 0.000 2.360 123 E HA 0.115 4.466 4.350 0.001 0.000 0.269 123 E C -0.212 176.431 176.600 0.070 0.000 1.022 123 E CA 0.009 56.458 56.400 0.081 0.000 0.887 123 E CB 0.403 30.145 29.700 0.070 0.000 0.990 123 E HN 0.608 nan 8.360 nan 0.000 0.426 124 D N 3.044 123.473 120.400 0.048 0.000 2.371 124 D HA 0.294 4.935 4.640 0.001 0.000 0.242 124 D C 0.433 176.748 176.300 0.025 0.000 1.218 124 D CA 0.161 54.176 54.000 0.024 0.000 0.945 124 D CB 0.605 41.419 40.800 0.023 0.000 1.137 124 D HN 0.498 nan 8.370 nan 0.000 0.464 125 I N -2.618 117.957 120.570 0.008 0.000 3.006 125 I HA 0.264 4.434 4.170 0.001 0.000 0.306 125 I C -0.716 175.426 176.117 0.042 0.000 1.250 125 I CA -1.071 60.246 61.300 0.028 0.000 0.996 125 I CB 2.119 40.123 38.000 0.006 0.000 1.261 125 I HN 0.137 nan 8.210 nan 0.000 0.442 126 H N 4.688 123.743 119.070 -0.025 0.000 3.026 126 H HA 0.303 4.859 4.556 0.001 0.000 0.289 126 H C -2.253 173.055 175.328 -0.032 0.000 1.022 126 H CA -1.085 54.948 56.048 -0.025 0.000 1.477 126 H CB 0.625 30.375 29.762 -0.020 0.000 1.510 126 H HN 0.327 nan 8.280 nan 0.000 0.535 127 P HA -0.034 nan 4.420 nan 0.000 0.263 127 P C 0.672 177.828 177.300 -0.239 0.000 1.345 127 P CA 0.235 63.178 63.100 -0.261 0.000 1.119 127 P CB 0.080 31.637 31.700 -0.238 0.000 1.363 128 T N -1.201 113.287 114.554 -0.110 0.000 2.995 128 T HA -0.027 4.323 4.350 0.001 0.000 0.269 128 T C 0.772 175.449 174.700 -0.038 0.000 1.091 128 T CA 0.226 62.298 62.100 -0.047 0.000 1.128 128 T CB -0.531 68.326 68.868 -0.018 0.000 0.891 128 T HN 0.043 nan 8.240 nan 0.000 0.492 129 V N 4.734 124.624 119.914 -0.039 0.000 2.493 129 V HA 0.235 4.355 4.120 0.001 0.000 0.292 129 V C -1.738 174.405 176.094 0.082 0.000 1.016 129 V CA -1.742 60.562 62.300 0.007 0.000 1.097 129 V CB -0.311 31.460 31.823 -0.086 0.000 0.947 129 V HN 0.438 nan 8.190 nan 0.000 0.479 130 P HA 0.173 nan 4.420 nan 0.000 0.286 130 P C -0.262 177.167 177.300 0.215 0.000 1.269 130 P CA -0.464 62.721 63.100 0.142 0.000 0.787 130 P CB 0.764 32.531 31.700 0.112 0.000 0.920 131 N N 4.772 123.553 118.700 0.135 0.000 2.407 131 N HA -0.036 4.705 4.740 0.001 0.000 0.250 131 N C -1.724 173.778 175.510 -0.013 0.000 1.236 131 N CA -0.761 52.344 53.050 0.092 0.000 0.879 131 N CB 0.056 38.584 38.487 0.068 0.000 1.088 131 N HN 0.135 nan 8.380 nan 0.000 0.450 132 P HA -0.236 nan 4.420 nan 0.000 0.219 132 P C 1.147 178.361 177.300 -0.144 0.000 1.161 132 P CA 1.706 64.643 63.100 -0.272 0.000 0.909 132 P CB -0.246 31.314 31.700 -0.234 0.000 0.793 133 Y N 0.641 120.869 120.300 -0.120 0.000 2.030 133 Y HA -0.282 4.268 4.550 0.001 0.000 0.274 133 Y C 2.123 177.946 175.900 -0.129 0.000 1.153 133 Y CA 1.958 59.977 58.100 -0.135 0.000 1.115 133 Y CB -1.067 37.368 38.460 -0.042 0.000 0.969 133 Y HN -0.084 nan 8.280 nan 0.000 0.488 134 N N 0.282 119.082 118.700 0.166 0.000 2.289 134 N HA -0.159 4.582 4.740 0.001 0.000 0.184 134 N C 1.826 177.314 175.510 -0.037 0.000 1.016 134 N CA 1.227 54.327 53.050 0.084 0.000 0.872 134 N CB -0.480 38.077 38.487 0.116 0.000 0.973 134 N HN 0.396 nan 8.380 nan 0.000 0.433 135 L N 1.078 122.271 121.223 -0.051 0.000 2.046 135 L HA -0.065 4.276 4.340 0.001 0.000 0.208 135 L C 1.808 178.612 176.870 -0.111 0.000 1.077 135 L CA 1.371 56.184 54.840 -0.045 0.000 0.747 135 L CB -0.492 41.550 42.059 -0.028 0.000 0.896 135 L HN 0.065 nan 8.230 nan 0.000 0.432 136 L N -1.098 119.983 121.223 -0.237 0.000 2.313 136 L HA -0.035 4.305 4.340 0.001 0.000 0.214 136 L C 2.479 179.187 176.870 -0.271 0.000 1.119 136 L CA 1.125 55.786 54.840 -0.300 0.000 0.809 136 L CB -1.506 40.243 42.059 -0.517 0.000 0.933 136 L HN 0.299 nan 8.230 nan 0.000 0.449 137 S N 0.522 116.065 115.700 -0.262 0.000 2.365 137 S HA -0.149 4.321 4.470 0.001 0.000 0.225 137 S C 1.616 176.152 174.600 -0.108 0.000 1.039 137 S CA 1.271 59.363 58.200 -0.181 0.000 1.033 137 S CB -0.520 62.622 63.200 -0.096 0.000 0.887 137 S HN 0.576 nan 8.310 nan 0.000 0.447 138 G N 0.856 109.606 108.800 -0.084 0.000 3.392 138 G HA2 0.359 4.320 3.960 0.001 0.000 0.247 138 G HA3 0.359 4.320 3.960 0.001 0.000 0.247 138 G C -0.313 174.545 174.900 -0.070 0.000 1.161 138 G CA -0.093 44.973 45.100 -0.057 0.000 1.739 138 G HN 0.410 nan 8.290 nan 0.000 0.619 139 L N 0.902 122.076 121.223 -0.082 0.000 2.415 139 L HA 0.410 4.750 4.340 0.001 0.000 0.268 139 L C -2.380 174.475 176.870 -0.025 0.000 0.984 139 L CA -1.900 52.894 54.840 -0.076 0.000 0.853 139 L CB 2.838 44.825 42.059 -0.120 0.000 1.215 139 L HN -0.013 nan 8.230 nan 0.000 0.419 140 P HA 0.288 nan 4.420 nan 0.000 0.275 140 P C -2.251 175.136 177.300 0.145 0.000 1.227 140 P CA -1.114 62.047 63.100 0.102 0.000 0.781 140 P CB 0.536 32.348 31.700 0.186 0.000 0.906 141 P HA -0.126 nan 4.420 nan 0.000 0.222 141 P C 1.160 178.506 177.300 0.077 0.000 1.153 141 P CA 1.059 64.205 63.100 0.077 0.000 0.798 141 P CB -0.127 31.595 31.700 0.036 0.000 0.796 142 S N -1.537 114.209 115.700 0.077 0.000 2.407 142 S HA -0.205 4.266 4.470 0.001 0.000 0.235 142 S C 0.517 175.036 174.600 -0.135 0.000 1.036 142 S CA 1.311 59.491 58.200 -0.034 0.000 1.013 142 S CB -1.486 61.676 63.200 -0.064 0.000 0.820 142 S HN 0.365 nan 8.310 nan 0.000 0.476 143 H N 1.302 120.418 119.070 0.077 0.000 2.724 143 H HA 0.420 4.976 4.556 0.001 0.000 0.278 143 H C 0.747 176.127 175.328 0.086 0.000 1.159 143 H CA -0.443 55.675 56.048 0.115 0.000 1.254 143 H CB 0.513 30.362 29.762 0.144 0.000 1.412 143 H HN 0.131 nan 8.280 nan 0.000 0.488 144 Q N 1.740 121.515 119.800 -0.042 0.000 2.356 144 Q HA 0.027 4.368 4.340 0.001 0.000 0.205 144 Q C -0.426 174.922 176.000 -1.087 0.000 0.901 144 Q CA 0.191 55.700 55.803 -0.489 0.000 0.938 144 Q CB 0.516 28.943 28.738 -0.519 0.000 1.081 144 Q HN 0.623 nan 8.270 nan 0.000 0.517 145 W N 0.915 121.972 121.300 -0.405 0.000 2.349 145 W HA 0.390 5.050 4.660 0.001 0.000 0.309 145 W C -0.377 176.030 176.519 -0.188 0.000 1.083 145 W CA -0.566 56.556 57.345 -0.372 0.000 1.224 145 W CB 0.543 29.924 29.460 -0.131 0.000 1.256 145 W HN -0.085 nan 8.180 nan 0.000 0.461 146 Y N 1.440 121.828 120.300 0.146 0.000 2.549 146 Y HA 0.768 5.319 4.550 0.001 0.000 0.339 146 Y C 0.430 176.336 175.900 0.011 0.000 1.053 146 Y CA -1.327 56.794 58.100 0.034 0.000 1.105 146 Y CB 2.357 40.793 38.460 -0.040 0.000 1.258 146 Y HN 0.046 nan 8.280 nan 0.000 0.478 147 T N 1.795 116.417 114.554 0.112 0.000 3.071 147 T HA 0.455 4.806 4.350 0.001 0.000 0.311 147 T C -1.356 173.295 174.700 -0.082 0.000 1.042 147 T CA -0.657 61.433 62.100 -0.016 0.000 1.028 147 T CB 1.568 70.386 68.868 -0.083 0.000 1.068 147 T HN 0.329 nan 8.240 nan 0.000 0.451 148 V N 4.679 124.554 119.914 -0.065 0.000 2.483 148 V HA 0.604 4.725 4.120 0.001 0.000 0.297 148 V C -0.634 175.450 176.094 -0.017 0.000 1.027 148 V CA -0.700 61.558 62.300 -0.070 0.000 0.855 148 V CB 1.592 33.412 31.823 -0.005 0.000 0.995 148 V HN 0.718 nan 8.190 nan 0.000 0.424 149 L N 4.564 125.771 121.223 -0.025 0.000 2.323 149 L HA 0.784 5.125 4.340 0.001 0.000 0.265 149 L C -1.149 175.736 176.870 0.025 0.000 1.012 149 L CA -0.680 54.161 54.840 0.003 0.000 0.820 149 L CB 2.504 44.524 42.059 -0.065 0.000 1.334 149 L HN 0.732 nan 8.230 nan 0.000 0.427 150 D N 1.940 122.358 120.400 0.030 0.000 2.964 150 D HA 0.374 5.014 4.640 0.001 0.000 0.234 150 D C -0.935 175.357 176.300 -0.015 0.000 1.223 150 D CA -0.505 53.498 54.000 0.005 0.000 0.889 150 D CB 1.709 42.512 40.800 0.005 0.000 1.609 150 D HN 0.264 nan 8.370 nan 0.000 0.523 151 L N 0.699 121.886 121.223 -0.060 0.000 2.380 151 L HA 0.317 4.657 4.340 0.001 0.000 0.273 151 L C 0.592 177.403 176.870 -0.100 0.000 1.138 151 L CA -0.625 54.180 54.840 -0.058 0.000 0.832 151 L CB 0.390 42.410 42.059 -0.065 0.000 1.124 151 L HN 0.133 nan 8.230 nan 0.000 0.454 152 K N 2.203 122.582 120.400 -0.035 0.000 2.262 152 K HA 0.164 4.485 4.320 0.001 0.000 0.282 152 K C -0.573 175.979 176.600 -0.079 0.000 1.066 152 K CA -0.037 56.219 56.287 -0.051 0.000 0.901 152 K CB 0.302 32.819 32.500 0.028 0.000 1.089 152 K HN 0.486 nan 8.250 nan 0.000 0.476 153 D N 2.806 123.082 120.400 -0.207 0.000 2.746 153 D HA -0.208 4.433 4.640 0.001 0.000 0.236 153 D C 0.737 176.836 176.300 -0.334 0.000 1.129 153 D CA 0.978 54.793 54.000 -0.309 0.000 0.691 153 D CB -1.182 39.610 40.800 -0.013 0.000 1.077 153 D HN 0.594 nan 8.370 nan 0.000 0.432 154 A N -0.043 122.473 122.820 -0.507 0.000 1.894 154 A HA -0.296 4.025 4.320 0.001 0.000 0.220 154 A C 1.954 179.334 177.584 -0.340 0.000 1.237 154 A CA 2.026 53.694 52.037 -0.615 0.000 0.660 154 A CB -0.684 17.559 19.000 -1.263 0.000 0.835 154 A HN 0.314 nan 8.150 nan 0.000 0.461 155 F N -0.923 118.722 119.950 -0.509 0.000 2.120 155 F HA -0.143 4.384 4.527 0.001 0.000 0.300 155 F C 2.064 177.882 175.800 0.029 0.000 1.095 155 F CA 0.536 58.384 58.000 -0.254 0.000 1.249 155 F CB -1.643 37.130 39.000 -0.379 0.000 0.995 155 F HN 0.227 nan 8.300 nan 0.000 0.480 156 F N -0.526 119.524 119.950 0.166 0.000 2.449 156 F HA -0.157 4.371 4.527 0.001 0.000 0.299 156 F C 2.344 178.237 175.800 0.155 0.000 1.092 156 F CA -0.080 58.007 58.000 0.146 0.000 1.446 156 F CB -1.895 37.176 39.000 0.118 0.000 1.084 156 F HN 0.021 nan 8.300 nan 0.000 0.567 157 C N -0.152 119.367 119.300 0.366 0.000 2.500 157 C HA 0.126 4.587 4.460 0.001 0.000 0.273 157 C C 1.256 176.399 174.990 0.254 0.000 1.428 157 C CA -0.234 58.952 59.018 0.280 0.000 1.766 157 C CB -1.438 26.506 27.740 0.340 0.000 1.817 157 C HN 0.035 nan 8.230 nan 0.000 0.543 158 L N 1.611 123.022 121.223 0.313 0.000 2.287 158 L HA 0.386 4.726 4.340 0.001 0.000 0.287 158 L C 0.154 177.144 176.870 0.199 0.000 1.022 158 L CA -0.263 54.724 54.840 0.245 0.000 0.814 158 L CB 0.609 42.834 42.059 0.276 0.000 1.217 158 L HN 0.188 nan 8.230 nan 0.000 0.420 159 R N 2.945 123.537 120.500 0.153 0.000 2.594 159 R HA 0.414 4.754 4.340 0.001 0.000 0.272 159 R C -0.611 175.779 176.300 0.150 0.000 1.074 159 R CA -0.343 55.842 56.100 0.141 0.000 1.105 159 R CB 0.847 31.214 30.300 0.111 0.000 1.008 159 R HN 0.495 nan 8.270 nan 0.000 0.472 160 L N 2.559 123.876 121.223 0.156 0.000 2.309 160 L HA 0.222 4.562 4.340 0.001 0.000 0.282 160 L C 0.006 176.973 176.870 0.162 0.000 1.036 160 L CA -0.874 54.067 54.840 0.169 0.000 0.806 160 L CB 1.268 43.443 42.059 0.194 0.000 1.220 160 L HN 0.608 nan 8.230 nan 0.000 0.429 161 H N 5.599 124.709 119.070 0.067 0.000 2.803 161 H HA 0.101 4.658 4.556 0.001 0.000 0.330 161 H C -1.850 173.498 175.328 0.033 0.000 1.057 161 H CA -1.169 54.905 56.048 0.044 0.000 1.458 161 H CB 1.205 30.987 29.762 0.034 0.000 1.470 161 H HN 0.292 nan 8.280 nan 0.000 0.560 162 P HA -0.250 nan 4.420 nan 0.000 0.218 162 P C 1.542 178.686 177.300 -0.259 0.000 1.154 162 P CA 2.196 65.102 63.100 -0.323 0.000 0.872 162 P CB 0.107 31.591 31.700 -0.360 0.000 0.790 163 T N -0.882 113.458 114.554 -0.355 0.000 2.665 163 T HA -0.158 4.193 4.350 0.001 0.000 0.268 163 T C 1.771 176.438 174.700 -0.054 0.000 1.035 163 T CA 2.183 64.234 62.100 -0.081 0.000 1.151 163 T CB -0.697 68.254 68.868 0.138 0.000 0.862 163 T HN 0.257 nan 8.240 nan 0.000 0.438 164 S N 0.293 115.972 115.700 -0.035 0.000 2.528 164 S HA 0.089 4.560 4.470 0.001 0.000 0.219 164 S C 1.866 176.334 174.600 -0.221 0.000 0.985 164 S CA 0.101 58.224 58.200 -0.130 0.000 0.914 164 S CB -0.264 62.907 63.200 -0.049 0.000 0.776 164 S HN 0.514 nan 8.310 nan 0.000 0.526 165 Q N 1.681 121.426 119.800 -0.091 0.000 2.197 165 Q HA -0.052 4.288 4.340 0.001 0.000 0.207 165 Q C -0.749 175.175 176.000 -0.127 0.000 0.984 165 Q CA 1.661 57.450 55.803 -0.024 0.000 0.869 165 Q CB -1.232 27.518 28.738 0.020 0.000 0.906 165 Q HN 0.507 nan 8.270 nan 0.000 0.426 166 P HA -0.156 nan 4.420 nan 0.000 0.219 166 P C 0.695 177.766 177.300 -0.380 0.000 1.146 166 P CA 0.945 63.957 63.100 -0.147 0.000 0.808 166 P CB 0.052 31.738 31.700 -0.024 0.000 0.779 167 L N -2.452 118.229 121.223 -0.904 0.000 2.127 167 L HA -0.136 4.205 4.340 0.001 0.000 0.211 167 L C 1.538 177.801 176.870 -1.012 0.000 1.089 167 L CA 1.783 55.690 54.840 -1.555 0.000 0.757 167 L CB -1.356 39.517 42.059 -1.976 0.000 0.899 167 L HN -0.020 nan 8.230 nan 0.000 0.434 168 F N -0.720 119.152 119.950 -0.130 0.000 2.641 168 F HA 0.461 4.989 4.527 0.001 0.000 0.302 168 F C 1.385 177.397 175.800 0.353 0.000 1.098 168 F CA -0.854 57.217 58.000 0.118 0.000 1.318 168 F CB -1.299 37.805 39.000 0.174 0.000 1.035 168 F HN -0.126 nan 8.300 nan 0.000 0.551 169 A N 1.303 124.294 122.820 0.286 0.000 2.507 169 A HA 0.426 4.746 4.320 0.001 0.000 0.235 169 A C -0.349 177.435 177.584 0.333 0.000 1.070 169 A CA 0.270 52.422 52.037 0.193 0.000 0.768 169 A CB -0.304 18.737 19.000 0.068 0.000 1.011 169 A HN 0.356 nan 8.150 nan 0.000 0.502 170 F N -1.572 118.446 119.950 0.114 0.000 2.668 170 F HA 0.662 5.190 4.527 0.001 0.000 0.309 170 F C -0.623 175.233 175.800 0.095 0.000 1.117 170 F CA -1.103 56.962 58.000 0.109 0.000 0.951 170 F CB 1.359 40.434 39.000 0.126 0.000 1.323 170 F HN 0.640 nan 8.300 nan 0.000 0.451 171 E N 2.380 122.721 120.200 0.236 0.000 2.200 171 E HA 0.143 4.494 4.350 0.001 0.000 0.283 171 E C -1.749 175.048 176.600 0.329 0.000 1.015 171 E CA -0.660 55.828 56.400 0.146 0.000 0.819 171 E CB 1.071 30.833 29.700 0.104 0.000 1.081 171 E HN 0.762 nan 8.360 nan 0.000 0.397 172 W N 7.800 129.092 121.300 -0.014 0.000 2.362 172 W HA 0.304 4.964 4.660 0.001 0.000 0.316 172 W C -0.840 175.683 176.519 0.006 0.000 1.024 172 W CA -0.851 56.520 57.345 0.043 0.000 1.270 172 W CB 0.827 30.293 29.460 0.009 0.000 1.273 172 W HN 0.605 nan 8.180 nan 0.000 0.424 173 R N 2.826 123.037 120.500 -0.483 0.000 3.107 173 R HA 0.481 4.821 4.340 0.001 0.000 0.220 173 R C -0.891 174.847 176.300 -0.936 0.000 1.602 173 R CA -0.740 55.017 56.100 -0.572 0.000 1.005 173 R CB 0.220 30.361 30.300 -0.264 0.000 2.057 173 R HN 0.494 nan 8.270 nan 0.000 0.531 174 D N -0.478 119.607 120.400 -0.524 0.000 3.102 174 D HA 0.057 4.697 4.640 0.001 0.000 0.130 174 D C -2.347 173.817 176.300 -0.226 0.000 0.974 174 D CA -0.495 53.255 54.000 -0.417 0.000 1.775 174 D CB 0.560 41.085 40.800 -0.459 0.000 1.204 174 D HN -0.015 nan 8.370 nan 0.000 0.835 175 P HA -0.078 nan 4.420 nan 0.000 0.221 175 P C 0.323 177.574 177.300 -0.082 0.000 1.145 175 P CA 0.900 63.939 63.100 -0.102 0.000 0.795 175 P CB 0.339 31.994 31.700 -0.075 0.000 0.775 176 E N -0.033 120.116 120.200 -0.084 0.000 2.674 176 E HA 0.299 4.650 4.350 0.001 0.000 0.240 176 E C -0.461 176.102 176.600 -0.062 0.000 1.213 176 E CA -0.287 56.078 56.400 -0.057 0.000 1.357 176 E CB -0.375 29.302 29.700 -0.039 0.000 1.467 176 E HN -0.184 nan 8.360 nan 0.000 0.448 177 M N 0.844 120.401 119.600 -0.072 0.000 2.791 177 M HA -0.059 4.421 4.480 0.001 0.000 0.099 177 M C 0.445 176.687 176.300 -0.097 0.000 0.841 177 M CA 0.466 55.726 55.300 -0.068 0.000 0.643 177 M CB -0.938 31.627 32.600 -0.057 0.000 2.730 177 M HN 0.400 nan 8.290 nan 0.000 0.269 178 G N 4.935 113.689 108.800 -0.077 0.000 2.927 178 G HA2 -0.267 3.694 3.960 0.001 0.000 0.277 178 G HA3 -0.267 3.694 3.960 0.001 0.000 0.277 178 G C 0.886 175.715 174.900 -0.119 0.000 1.078 178 G CA 1.225 46.275 45.100 -0.083 0.000 0.761 178 G HN 0.941 nan 8.290 nan 0.000 0.670 179 I N -0.672 119.828 120.570 -0.117 0.000 7.634 179 I HA -0.285 3.885 4.170 0.001 0.000 0.126 179 I C 1.535 177.567 176.117 -0.141 0.000 1.589 179 I CA 0.591 61.799 61.300 -0.153 0.000 2.344 179 I CB -0.607 37.210 38.000 -0.305 0.000 3.216 179 I HN 0.589 nan 8.210 nan 0.000 0.253 180 S N 3.342 118.985 115.700 -0.095 0.000 2.792 180 S HA 0.012 4.482 4.470 0.001 0.000 0.372 180 S C 0.896 175.452 174.600 -0.073 0.000 1.449 180 S CA 1.834 60.001 58.200 -0.055 0.000 2.377 180 S CB -0.107 63.099 63.200 0.011 0.000 0.838 180 S HN 1.072 nan 8.310 nan 0.000 0.331 181 G N -0.530 108.245 108.800 -0.042 0.000 3.364 181 G HA2 0.245 4.206 3.960 0.001 0.000 0.137 181 G HA3 0.245 4.206 3.960 0.001 0.000 0.137 181 G C -0.649 174.235 174.900 -0.027 0.000 1.298 181 G CA -0.015 45.060 45.100 -0.042 0.000 1.341 181 G HN 0.723 nan 8.290 nan 0.000 0.718 182 Q N 0.593 120.356 119.800 -0.061 0.000 2.307 182 Q HA 0.735 5.076 4.340 0.001 0.000 0.262 182 Q C -1.267 174.600 176.000 -0.221 0.000 0.961 182 Q CA -0.360 55.369 55.803 -0.123 0.000 0.882 182 Q CB 1.319 30.011 28.738 -0.075 0.000 1.264 182 Q HN 0.358 nan 8.270 nan 0.000 0.446 183 L N 1.932 122.869 121.223 -0.476 0.000 2.354 183 L HA 0.697 5.037 4.340 0.001 0.000 0.264 183 L C -0.226 176.200 176.870 -0.741 0.000 1.008 183 L CA -0.680 53.810 54.840 -0.584 0.000 0.819 183 L CB 2.540 44.200 42.059 -0.665 0.000 1.339 183 L HN 0.613 nan 8.230 nan 0.000 0.420 184 T N -0.722 113.573 114.554 -0.431 0.000 2.804 184 T HA 0.576 4.926 4.350 0.001 0.000 0.290 184 T C -1.838 172.734 174.700 -0.214 0.000 1.099 184 T CA -0.377 61.596 62.100 -0.211 0.000 1.011 184 T CB 0.993 69.865 68.868 0.007 0.000 1.291 184 T HN 0.362 nan 8.240 nan 0.000 0.523 185 W N 0.864 122.252 121.300 0.147 0.000 2.448 185 W HA 0.471 5.131 4.660 0.001 0.000 0.339 185 W C 1.444 178.007 176.519 0.073 0.000 1.124 185 W CA -0.334 57.075 57.345 0.107 0.000 1.262 185 W CB 0.871 30.409 29.460 0.130 0.000 1.251 185 W HN 0.748 nan 8.180 nan 0.000 0.597 186 T N -1.776 112.938 114.554 0.267 0.000 3.044 186 T HA 0.360 4.711 4.350 0.001 0.000 0.260 186 T C 0.429 175.241 174.700 0.187 0.000 1.019 186 T CA -0.254 61.945 62.100 0.164 0.000 0.921 186 T CB 0.089 69.001 68.868 0.075 0.000 1.053 186 T HN 0.229 nan 8.240 nan 0.000 0.533 187 R N 0.249 120.904 120.500 0.258 0.000 2.836 187 R HA 0.514 4.855 4.340 0.001 0.000 0.269 187 R C -1.206 175.230 176.300 0.226 0.000 1.010 187 R CA -1.255 54.994 56.100 0.249 0.000 0.930 187 R CB 1.047 31.517 30.300 0.284 0.000 1.218 187 R HN 0.168 nan 8.270 nan 0.000 0.473 188 L N 4.933 126.263 121.223 0.179 0.000 2.628 188 L HA 0.087 4.427 4.340 0.001 0.000 0.274 188 L C -1.979 174.861 176.870 -0.049 0.000 1.209 188 L CA -0.279 54.572 54.840 0.018 0.000 0.930 188 L CB 0.104 42.187 42.059 0.039 0.000 1.183 188 L HN 0.379 nan 8.230 nan 0.000 0.492 189 P HA 0.146 nan 4.420 nan 0.000 0.281 189 P C -1.197 175.854 177.300 -0.416 0.000 1.264 189 P CA -0.770 61.940 63.100 -0.650 0.000 0.824 189 P CB 0.912 31.798 31.700 -1.357 0.000 1.092 190 Q N 0.012 119.586 119.800 -0.377 0.000 2.373 190 Q HA 0.311 4.652 4.340 0.001 0.000 0.255 190 Q C 1.389 177.286 176.000 -0.171 0.000 0.980 190 Q CA 1.202 56.913 55.803 -0.153 0.000 0.882 190 Q CB 0.140 28.766 28.738 -0.187 0.000 1.249 190 Q HN 0.927 nan 8.270 nan 0.000 0.438 191 G N 2.083 110.844 108.800 -0.065 0.000 2.179 191 G HA2 -0.299 3.662 3.960 0.001 0.000 0.260 191 G HA3 -0.299 3.662 3.960 0.001 0.000 0.260 191 G C -0.314 174.585 174.900 -0.002 0.000 0.977 191 G CA 0.172 45.245 45.100 -0.045 0.000 0.641 191 G HN 0.488 nan 8.290 nan 0.000 0.533 192 F N 2.600 122.389 119.950 -0.267 0.000 2.404 192 F HA 0.510 5.037 4.527 0.001 0.000 0.358 192 F C 1.665 177.341 175.800 -0.206 0.000 1.120 192 F CA -1.488 56.351 58.000 -0.268 0.000 1.144 192 F CB 0.815 39.535 39.000 -0.467 0.000 1.133 192 F HN 0.212 nan 8.300 nan 0.000 0.495 193 K N 2.278 122.482 120.400 -0.325 0.000 2.520 193 K HA -0.170 4.151 4.320 0.001 0.000 0.197 193 K C 0.009 176.217 176.600 -0.655 0.000 1.044 193 K CA 1.738 57.784 56.287 -0.403 0.000 0.938 193 K CB -0.218 32.165 32.500 -0.194 0.000 0.767 193 K HN 0.459 nan 8.250 nan 0.000 0.481 194 N N -0.208 117.716 118.700 -1.294 0.000 2.159 194 N HA 0.100 4.841 4.740 0.001 0.000 0.217 194 N C 0.420 175.474 175.510 -0.760 0.000 1.223 194 N CA 0.069 52.565 53.050 -0.923 0.000 0.896 194 N CB 0.872 38.852 38.487 -0.846 0.000 1.064 194 N HN 0.102 nan 8.380 nan 0.000 0.518 195 S N 1.620 116.791 115.700 -0.883 0.000 2.370 195 S HA -0.050 4.420 4.470 0.001 0.000 0.226 195 S C -0.780 173.368 174.600 -0.753 0.000 1.033 195 S CA 1.165 58.845 58.200 -0.868 0.000 1.011 195 S CB -0.865 61.475 63.200 -1.433 0.000 0.852 195 S HN 0.301 nan 8.310 nan 0.000 0.457 196 P HA -0.053 nan 4.420 nan 0.000 0.214 196 P C 1.562 178.818 177.300 -0.073 0.000 1.163 196 P CA 1.339 64.374 63.100 -0.109 0.000 0.883 196 P CB -0.227 31.420 31.700 -0.090 0.000 0.788 197 T N -0.459 114.002 114.554 -0.155 0.000 2.737 197 T HA -0.062 4.289 4.350 0.001 0.000 0.265 197 T C 1.748 176.403 174.700 -0.074 0.000 1.038 197 T CA 1.013 63.045 62.100 -0.112 0.000 1.144 197 T CB -0.948 67.837 68.868 -0.139 0.000 0.866 197 T HN 0.002 nan 8.240 nan 0.000 0.434 198 L N -0.056 121.104 121.223 -0.105 0.000 2.042 198 L HA -0.080 4.260 4.340 0.001 0.000 0.210 198 L C 2.259 179.126 176.870 -0.006 0.000 1.076 198 L CA 1.404 56.215 54.840 -0.050 0.000 0.749 198 L CB -0.527 41.505 42.059 -0.045 0.000 0.893 198 L HN 0.240 nan 8.230 nan 0.000 0.432 199 F N 1.162 121.055 119.950 -0.095 0.000 2.146 199 F HA -0.244 4.283 4.527 0.001 0.000 0.298 199 F C 2.161 177.949 175.800 -0.020 0.000 1.096 199 F CA 1.916 59.912 58.000 -0.007 0.000 1.275 199 F CB -0.206 38.855 39.000 0.100 0.000 1.008 199 F HN 0.113 nan 8.300 nan 0.000 0.480 200 D N 0.014 120.395 120.400 -0.031 0.000 2.087 200 D HA -0.229 4.412 4.640 0.001 0.000 0.192 200 D C 2.079 178.334 176.300 -0.076 0.000 0.993 200 D CA 2.147 56.105 54.000 -0.070 0.000 0.828 200 D CB -0.213 40.604 40.800 0.027 0.000 0.968 200 D HN 0.483 nan 8.370 nan 0.000 0.448 201 E N 0.251 120.437 120.200 -0.024 0.000 2.086 201 E HA -0.293 4.057 4.350 0.001 0.000 0.200 201 E C 2.208 178.775 176.600 -0.055 0.000 1.012 201 E CA 1.184 57.582 56.400 -0.003 0.000 0.812 201 E CB -0.350 29.341 29.700 -0.016 0.000 0.743 201 E HN 0.387 nan 8.360 nan 0.000 0.453 202 A N 1.472 124.204 122.820 -0.147 0.000 1.873 202 A HA -0.209 4.111 4.320 0.001 0.000 0.218 202 A C 2.237 179.685 177.584 -0.228 0.000 1.193 202 A CA 1.515 53.453 52.037 -0.166 0.000 0.629 202 A CB -0.715 18.165 19.000 -0.200 0.000 0.826 202 A HN 0.217 nan 8.150 nan 0.000 0.447 203 L N -0.957 119.968 121.223 -0.496 0.000 2.083 203 L HA -0.152 4.188 4.340 0.001 0.000 0.209 203 L C 2.357 179.040 176.870 -0.311 0.000 1.083 203 L CA 2.043 56.564 54.840 -0.531 0.000 0.752 203 L CB -0.836 40.730 42.059 -0.823 0.000 0.899 203 L HN 0.518 nan 8.230 nan 0.000 0.433 204 H N -0.443 118.510 119.070 -0.195 0.000 2.387 204 H HA -0.088 4.469 4.556 0.001 0.000 0.299 204 H C 2.426 177.715 175.328 -0.065 0.000 1.090 204 H CA 1.566 57.551 56.048 -0.105 0.000 1.332 204 H CB 0.176 29.892 29.762 -0.077 0.000 1.386 204 H HN 0.350 nan 8.280 nan 0.000 0.516 205 R N 0.274 120.802 120.500 0.047 0.000 2.073 205 R HA -0.111 4.230 4.340 0.001 0.000 0.234 205 R C 1.637 177.956 176.300 0.031 0.000 1.134 205 R CA 1.497 57.618 56.100 0.034 0.000 0.952 205 R CB 0.005 30.315 30.300 0.017 0.000 0.850 205 R HN 0.245 nan 8.270 nan 0.000 0.433 206 D N 0.101 120.507 120.400 0.011 0.000 2.312 206 D HA -0.036 4.604 4.640 0.001 0.000 0.211 206 D C 1.191 177.513 176.300 0.036 0.000 0.964 206 D CA 0.809 54.836 54.000 0.044 0.000 0.877 206 D CB 0.232 41.100 40.800 0.114 0.000 0.924 206 D HN 0.181 nan 8.370 nan 0.000 0.515 207 L N -0.293 120.927 121.223 -0.005 0.000 2.728 207 L HA 0.340 4.681 4.340 0.001 0.000 0.238 207 L C 1.940 178.880 176.870 0.117 0.000 1.143 207 L CA -0.175 54.674 54.840 0.015 0.000 0.937 207 L CB 0.216 42.205 42.059 -0.118 0.000 1.225 207 L HN -0.078 nan 8.230 nan 0.000 0.507 208 A N 0.832 123.713 122.820 0.102 0.000 1.855 208 A HA -0.273 4.047 4.320 0.001 0.000 0.215 208 A C 1.941 179.599 177.584 0.123 0.000 1.191 208 A CA 2.128 54.230 52.037 0.108 0.000 0.613 208 A CB -0.473 18.572 19.000 0.076 0.000 0.829 208 A HN 0.461 nan 8.150 nan 0.000 0.442 209 D N -1.526 118.945 120.400 0.118 0.000 2.182 209 D HA -0.215 4.426 4.640 0.001 0.000 0.201 209 D C 1.593 177.983 176.300 0.150 0.000 0.986 209 D CA 1.609 55.674 54.000 0.109 0.000 0.847 209 D CB -0.255 40.605 40.800 0.100 0.000 0.942 209 D HN 0.410 nan 8.370 nan 0.000 0.467 210 F N 1.009 121.003 119.950 0.072 0.000 2.084 210 F HA 0.023 4.551 4.527 0.001 0.000 0.296 210 F C 2.330 178.225 175.800 0.158 0.000 1.111 210 F CA 1.348 59.428 58.000 0.133 0.000 1.224 210 F CB -0.244 38.788 39.000 0.053 0.000 0.991 210 F HN -0.188 nan 8.300 nan 0.000 0.471 211 R N -0.064 120.621 120.500 0.307 0.000 2.133 211 R HA -0.217 4.124 4.340 0.001 0.000 0.247 211 R C 2.055 178.379 176.300 0.040 0.000 1.151 211 R CA 1.926 58.131 56.100 0.175 0.000 0.971 211 R CB -0.713 29.684 30.300 0.162 0.000 0.866 211 R HN 0.325 nan 8.270 nan 0.000 0.447 212 I N 1.026 121.611 120.570 0.026 0.000 2.286 212 I HA -0.218 3.953 4.170 0.001 0.000 0.245 212 I C 2.061 178.118 176.117 -0.099 0.000 1.104 212 I CA 1.540 62.827 61.300 -0.021 0.000 1.397 212 I CB -0.207 37.790 38.000 -0.005 0.000 1.072 212 I HN 0.128 nan 8.210 nan 0.000 0.417 213 Q N -0.412 119.291 119.800 -0.162 0.000 2.488 213 Q HA -0.047 4.293 4.340 0.001 0.000 0.211 213 Q C -0.116 175.456 176.000 -0.713 0.000 0.967 213 Q CA 0.735 56.316 55.803 -0.369 0.000 0.926 213 Q CB 0.042 28.558 28.738 -0.371 0.000 0.992 213 Q HN 0.583 nan 8.270 nan 0.000 0.506 214 H N -1.316 117.571 119.070 -0.304 0.000 2.514 214 H HA 0.163 4.719 4.556 0.001 0.000 0.226 214 H C -2.114 173.126 175.328 -0.147 0.000 1.421 214 H CA -1.615 54.267 56.048 -0.277 0.000 1.394 214 H CB 1.183 30.638 29.762 -0.512 0.000 1.701 214 H HN 0.069 nan 8.280 nan 0.000 0.515 215 P HA -0.132 nan 4.420 nan 0.000 0.222 215 P C 1.033 178.357 177.300 0.042 0.000 1.147 215 P CA 1.100 64.202 63.100 0.003 0.000 0.790 215 P CB 0.247 31.939 31.700 -0.013 0.000 0.780 216 D N -1.340 119.097 120.400 0.061 0.000 2.323 216 D HA 0.029 4.670 4.640 0.001 0.000 0.239 216 D C 0.361 176.765 176.300 0.174 0.000 1.129 216 D CA 0.284 54.356 54.000 0.121 0.000 0.865 216 D CB -0.417 40.442 40.800 0.098 0.000 0.913 216 D HN 0.196 nan 8.370 nan 0.000 0.517 217 L N -0.307 120.978 121.223 0.104 0.000 2.309 217 L HA 0.474 4.814 4.340 0.001 0.000 0.261 217 L C -0.616 176.230 176.870 -0.039 0.000 1.021 217 L CA -1.263 53.621 54.840 0.073 0.000 0.823 217 L CB 2.392 44.516 42.059 0.107 0.000 1.366 217 L HN -0.192 nan 8.230 nan 0.000 0.423 218 I N 2.815 123.321 120.570 -0.107 0.000 2.410 218 I HA 0.339 4.509 4.170 0.001 0.000 0.286 218 I C -0.865 175.218 176.117 -0.057 0.000 1.009 218 I CA -0.432 60.788 61.300 -0.133 0.000 1.111 218 I CB 1.764 39.600 38.000 -0.274 0.000 1.262 218 I HN 0.268 nan 8.210 nan 0.000 0.443 219 L N 7.812 129.026 121.223 -0.014 0.000 2.305 219 L HA 0.542 4.883 4.340 0.001 0.000 0.284 219 L C -1.055 175.791 176.870 -0.040 0.000 1.013 219 L CA -0.422 54.400 54.840 -0.029 0.000 0.819 219 L CB 1.302 43.371 42.059 0.017 0.000 1.227 219 L HN 0.306 nan 8.230 nan 0.000 0.417 220 L N 4.752 125.920 121.223 -0.091 0.000 2.282 220 L HA 0.550 4.890 4.340 0.001 0.000 0.288 220 L C -0.190 176.693 176.870 0.023 0.000 1.033 220 L CA 0.256 55.080 54.840 -0.028 0.000 0.807 220 L CB 1.418 43.428 42.059 -0.083 0.000 1.209 220 L HN 0.664 nan 8.230 nan 0.000 0.423 221 Q N 2.660 122.518 119.800 0.097 0.000 2.310 221 Q HA 0.366 4.706 4.340 0.001 0.000 0.270 221 Q C -1.953 174.179 176.000 0.220 0.000 1.025 221 Q CA -0.656 55.176 55.803 0.049 0.000 0.772 221 Q CB 1.693 30.280 28.738 -0.252 0.000 1.253 221 Q HN 0.541 nan 8.270 nan 0.000 0.450 222 Y N 5.647 125.990 120.300 0.071 0.000 2.541 222 Y HA 0.286 4.837 4.550 0.001 0.000 0.350 222 Y C -0.027 175.908 175.900 0.058 0.000 1.075 222 Y CA -0.173 57.967 58.100 0.066 0.000 1.302 222 Y CB -0.029 38.446 38.460 0.024 0.000 1.094 222 Y HN 0.624 nan 8.280 nan 0.000 0.579 223 V N 1.198 121.021 119.914 -0.152 0.000 0.689 223 V HA -0.511 3.610 4.120 0.001 0.000 0.092 223 V C 1.712 177.893 176.094 0.145 0.000 0.807 223 V CA 1.901 64.209 62.300 0.013 0.000 3.104 223 V CB -0.982 30.731 31.823 -0.182 0.000 0.206 223 V HN 0.766 nan 8.190 nan 0.000 0.123 224 D N 1.355 121.733 120.400 -0.037 0.000 2.317 224 D HA -0.054 4.587 4.640 0.001 0.000 0.211 224 D C 0.241 176.533 176.300 -0.014 0.000 0.966 224 D CA 1.128 55.062 54.000 -0.109 0.000 0.876 224 D CB -0.352 40.259 40.800 -0.314 0.000 0.927 224 D HN 0.790 nan 8.370 nan 0.000 0.519 225 D N 1.346 121.784 120.400 0.064 0.000 2.347 225 D HA 0.316 4.956 4.640 0.001 0.000 0.235 225 D C 0.051 176.521 176.300 0.284 0.000 1.149 225 D CA -0.208 53.896 54.000 0.172 0.000 0.850 225 D CB 2.093 42.981 40.800 0.148 0.000 1.061 225 D HN 0.191 nan 8.370 nan 0.000 0.487 226 L N 2.067 123.397 121.223 0.178 0.000 2.334 226 L HA 0.601 4.942 4.340 0.001 0.000 0.273 226 L C -0.367 176.382 176.870 -0.201 0.000 1.013 226 L CA -0.966 53.880 54.840 0.010 0.000 0.816 226 L CB 2.263 44.257 42.059 -0.109 0.000 1.278 226 L HN 0.150 nan 8.230 nan 0.000 0.431 227 L N 3.408 124.407 121.223 -0.374 0.000 2.476 227 L HA 0.552 4.892 4.340 0.001 0.000 0.269 227 L C -1.777 174.909 176.870 -0.307 0.000 0.965 227 L CA -0.572 53.931 54.840 -0.563 0.000 0.845 227 L CB 2.031 43.362 42.059 -1.213 0.000 1.259 227 L HN 0.456 nan 8.230 nan 0.000 0.403 228 L N 5.175 126.279 121.223 -0.200 0.000 2.329 228 L HA 0.956 5.297 4.340 0.001 0.000 0.279 228 L C -0.768 176.110 176.870 0.014 0.000 1.014 228 L CA -0.047 54.743 54.840 -0.083 0.000 0.814 228 L CB 1.742 43.763 42.059 -0.063 0.000 1.257 228 L HN 0.694 nan 8.230 nan 0.000 0.424 229 A N 3.900 126.757 122.820 0.062 0.000 2.398 229 A HA 0.981 5.302 4.320 0.001 0.000 0.301 229 A C -1.172 176.569 177.584 0.261 0.000 1.041 229 A CA 0.055 52.222 52.037 0.218 0.000 0.711 229 A CB 1.458 20.592 19.000 0.223 0.000 1.240 229 A HN 1.173 nan 8.150 nan 0.000 0.420 230 A N 0.948 123.998 122.820 0.383 0.000 2.485 230 A HA 0.775 5.096 4.320 0.001 0.000 0.292 230 A C 0.780 178.582 177.584 0.363 0.000 1.147 230 A CA 0.230 52.535 52.037 0.447 0.000 0.750 230 A CB 0.412 19.559 19.000 0.245 0.000 1.331 230 A HN 0.791 nan 8.150 nan 0.000 0.419 231 T N 1.095 115.737 114.554 0.147 0.000 2.698 231 T HA 0.029 4.379 4.350 0.001 0.000 0.260 231 T C 1.059 175.891 174.700 0.221 0.000 1.044 231 T CA 1.846 63.965 62.100 0.031 0.000 1.149 231 T CB -0.347 68.457 68.868 -0.106 0.000 0.864 231 T HN 0.994 nan 8.240 nan 0.000 0.419 232 S N 1.048 116.763 115.700 0.024 0.000 2.525 232 S HA 0.396 4.867 4.470 0.001 0.000 0.290 232 S C 0.714 174.920 174.600 -0.657 0.000 1.152 232 S CA -0.875 57.188 58.200 -0.227 0.000 1.072 232 S CB 2.255 65.365 63.200 -0.150 0.000 1.027 232 S HN 0.407 nan 8.310 nan 0.000 0.500 233 E N 0.392 119.690 120.200 -1.504 0.000 2.267 233 E HA -0.177 4.174 4.350 0.001 0.000 0.197 233 E C 1.432 177.692 176.600 -0.566 0.000 0.998 233 E CA 0.691 56.195 56.400 -1.494 0.000 0.830 233 E CB -0.081 28.433 29.700 -1.977 0.000 0.751 233 E HN 0.715 nan 8.360 nan 0.000 0.491 234 L N 1.134 122.123 121.223 -0.390 0.000 2.044 234 L HA -0.141 4.199 4.340 0.001 0.000 0.205 234 L C 1.696 178.518 176.870 -0.080 0.000 1.075 234 L CA 1.950 56.687 54.840 -0.171 0.000 0.747 234 L CB -0.320 41.665 42.059 -0.123 0.000 0.903 234 L HN 0.009 nan 8.230 nan 0.000 0.435 235 D N -0.978 119.376 120.400 -0.077 0.000 2.084 235 D HA -0.255 4.386 4.640 0.001 0.000 0.194 235 D C 2.391 178.712 176.300 0.034 0.000 0.990 235 D CA 1.579 55.583 54.000 0.006 0.000 0.826 235 D CB -0.796 40.022 40.800 0.030 0.000 0.971 235 D HN 0.524 nan 8.370 nan 0.000 0.453 236 C N 0.897 120.200 119.300 0.006 0.000 2.385 236 C HA -0.229 4.232 4.460 0.001 0.000 0.275 236 C C 2.516 177.547 174.990 0.069 0.000 1.199 236 C CA 1.369 60.419 59.018 0.054 0.000 1.782 236 C CB -1.001 26.776 27.740 0.063 0.000 2.068 236 C HN 0.368 nan 8.230 nan 0.000 0.471 237 Q N -1.106 118.753 119.800 0.098 0.000 2.096 237 Q HA -0.143 4.197 4.340 0.001 0.000 0.197 237 Q C 2.473 178.669 176.000 0.327 0.000 0.964 237 Q CA 1.092 57.070 55.803 0.293 0.000 0.838 237 Q CB -0.331 28.604 28.738 0.329 0.000 0.906 237 Q HN 0.715 nan 8.270 nan 0.000 0.444 238 Q N 0.101 120.012 119.800 0.185 0.000 2.124 238 Q HA -0.113 4.227 4.340 0.001 0.000 0.202 238 Q C 2.163 178.251 176.000 0.146 0.000 0.977 238 Q CA 1.556 57.458 55.803 0.165 0.000 0.850 238 Q CB -0.358 28.447 28.738 0.113 0.000 0.901 238 Q HN 0.481 nan 8.270 nan 0.000 0.429 239 G N 0.599 109.462 108.800 0.105 0.000 2.404 239 G HA2 -0.232 3.728 3.960 0.001 0.000 0.215 239 G HA3 -0.232 3.728 3.960 0.001 0.000 0.215 239 G C 1.459 176.393 174.900 0.057 0.000 1.174 239 G CA 1.317 46.446 45.100 0.049 0.000 0.780 239 G HN 0.298 nan 8.290 nan 0.000 0.537 240 T N 0.656 115.235 114.554 0.041 0.000 2.778 240 T HA -0.112 4.238 4.350 0.001 0.000 0.269 240 T C 2.478 177.135 174.700 -0.071 0.000 1.050 240 T CA 1.290 63.344 62.100 -0.076 0.000 1.137 240 T CB -0.122 68.600 68.868 -0.242 0.000 0.860 240 T HN 0.288 nan 8.240 nan 0.000 0.468 241 R N 0.879 121.457 120.500 0.130 0.000 2.057 241 R HA 0.113 4.453 4.340 0.001 0.000 0.229 241 R C 2.949 179.178 176.300 -0.118 0.000 1.136 241 R CA 1.198 57.289 56.100 -0.015 0.000 0.952 241 R CB -0.589 29.922 30.300 0.353 0.000 0.848 241 R HN 0.349 nan 8.270 nan 0.000 0.430 242 A N 1.699 124.561 122.820 0.070 0.000 1.892 242 A HA -0.211 4.110 4.320 0.001 0.000 0.218 242 A C 2.127 179.789 177.584 0.130 0.000 1.188 242 A CA 1.431 53.565 52.037 0.161 0.000 0.631 242 A CB -0.631 18.454 19.000 0.141 0.000 0.822 242 A HN 0.252 nan 8.150 nan 0.000 0.447 243 L N -0.252 120.973 121.223 0.003 0.000 1.989 243 L HA -0.133 4.207 4.340 0.001 0.000 0.211 243 L C 2.357 178.996 176.870 -0.385 0.000 1.071 243 L CA 1.902 56.493 54.840 -0.414 0.000 0.749 243 L CB -0.676 41.073 42.059 -0.516 0.000 0.890 243 L HN 0.419 nan 8.230 nan 0.000 0.431 244 L N -0.895 120.045 121.223 -0.472 0.000 2.042 244 L HA -0.244 4.096 4.340 0.001 0.000 0.210 244 L C 2.685 179.289 176.870 -0.444 0.000 1.076 244 L CA 1.534 55.999 54.840 -0.624 0.000 0.749 244 L CB -0.625 40.809 42.059 -1.042 0.000 0.893 244 L HN 0.407 nan 8.230 nan 0.000 0.432 245 Q N -0.157 119.428 119.800 -0.358 0.000 2.096 245 Q HA -0.177 4.163 4.340 0.001 0.000 0.204 245 Q C 2.074 178.075 176.000 0.001 0.000 0.982 245 Q CA 2.491 58.290 55.803 -0.006 0.000 0.850 245 Q CB -0.419 28.407 28.738 0.147 0.000 0.901 245 Q HN 0.364 nan 8.270 nan 0.000 0.422 246 T N 0.836 115.375 114.554 -0.025 0.000 2.737 246 T HA -0.070 4.281 4.350 0.001 0.000 0.265 246 T C 1.756 176.449 174.700 -0.011 0.000 1.038 246 T CA 1.259 63.365 62.100 0.011 0.000 1.144 246 T CB -0.283 68.601 68.868 0.027 0.000 0.866 246 T HN 0.206 nan 8.240 nan 0.000 0.434 247 L N 0.668 121.841 121.223 -0.083 0.000 1.970 247 L HA -0.091 4.250 4.340 0.001 0.000 0.212 247 L C 3.063 179.951 176.870 0.031 0.000 1.071 247 L CA 1.679 56.519 54.840 -0.001 0.000 0.751 247 L CB -1.208 40.780 42.059 -0.118 0.000 0.889 247 L HN 0.375 nan 8.230 nan 0.000 0.432 248 G N -0.465 108.306 108.800 -0.047 0.000 2.469 248 G HA2 -0.316 3.645 3.960 0.001 0.000 0.219 248 G HA3 -0.316 3.645 3.960 0.001 0.000 0.219 248 G C 1.339 176.240 174.900 0.002 0.000 1.150 248 G CA 1.134 46.222 45.100 -0.021 0.000 0.763 248 G HN 0.319 nan 8.290 nan 0.000 0.561 249 N N 0.517 119.227 118.700 0.016 0.000 2.025 249 N HA -0.049 4.691 4.740 0.001 0.000 0.194 249 N C 2.260 177.767 175.510 -0.006 0.000 1.044 249 N CA 0.922 53.985 53.050 0.022 0.000 0.851 249 N CB -0.557 37.957 38.487 0.044 0.000 1.036 249 N HN 0.298 nan 8.380 nan 0.000 0.422 250 L N -1.262 119.961 121.223 -0.000 0.000 2.261 250 L HA -0.044 4.297 4.340 0.001 0.000 0.216 250 L C 1.246 177.972 176.870 -0.241 0.000 1.114 250 L CA 1.153 55.962 54.840 -0.051 0.000 0.777 250 L CB -0.463 41.642 42.059 0.077 0.000 0.910 250 L HN 0.462 nan 8.230 nan 0.000 0.440 251 G N -2.458 106.200 108.800 -0.237 0.000 2.164 251 G HA2 -0.203 3.758 3.960 0.001 0.000 0.154 251 G HA3 -0.203 3.758 3.960 0.001 0.000 0.154 251 G C -0.261 174.417 174.900 -0.369 0.000 1.014 251 G CA -0.725 44.194 45.100 -0.302 0.000 0.683 251 G HN 0.144 nan 8.290 nan 0.000 0.500 252 Y N 0.600 120.913 120.300 0.020 0.000 2.419 252 Y HA 0.862 5.413 4.550 0.001 0.000 0.328 252 Y C 0.792 176.686 175.900 -0.010 0.000 1.162 252 Y CA -0.983 57.134 58.100 0.029 0.000 1.174 252 Y CB 1.057 39.533 38.460 0.027 0.000 1.228 252 Y HN -0.004 nan 8.280 nan 0.000 0.473 253 R N 1.251 121.860 120.500 0.182 0.000 2.621 253 R HA 0.810 5.151 4.340 0.001 0.000 0.292 253 R C -1.196 175.153 176.300 0.082 0.000 0.969 253 R CA -1.186 54.971 56.100 0.096 0.000 0.887 253 R CB 1.943 32.312 30.300 0.115 0.000 1.180 253 R HN 0.768 nan 8.270 nan 0.000 0.450 254 A N 1.021 123.879 122.820 0.062 0.000 2.337 254 A HA 0.417 4.737 4.320 0.001 0.000 0.329 254 A C -0.133 177.623 177.584 0.285 0.000 1.146 254 A CA -0.536 51.562 52.037 0.102 0.000 0.800 254 A CB 1.515 20.514 19.000 -0.001 0.000 1.220 254 A HN 0.558 nan 8.150 nan 0.000 0.472 255 S N 1.842 117.663 115.700 0.202 0.000 2.503 255 S HA 0.326 4.797 4.470 0.001 0.000 0.317 255 S C 1.404 176.143 174.600 0.232 0.000 1.162 255 S CA 0.018 58.331 58.200 0.188 0.000 1.124 255 S CB -0.280 62.968 63.200 0.080 0.000 1.207 255 S HN 1.341 nan 8.310 nan 0.000 0.538 256 A N 5.742 128.711 122.820 0.249 0.000 1.940 256 A HA -0.108 4.212 4.320 0.001 0.000 0.219 256 A C 2.108 179.591 177.584 -0.167 0.000 1.176 256 A CA 1.876 53.773 52.037 -0.234 0.000 0.631 256 A CB -0.584 17.899 19.000 -0.862 0.000 0.814 256 A HN 0.748 nan 8.150 nan 0.000 0.446 257 K N 1.090 121.446 120.400 -0.074 0.000 1.975 257 K HA -0.187 4.133 4.320 0.001 0.000 0.225 257 K C 0.963 177.542 176.600 -0.034 0.000 1.050 257 K CA 2.209 58.463 56.287 -0.055 0.000 0.992 257 K CB -0.365 32.123 32.500 -0.020 0.000 0.738 257 K HN 0.560 nan 8.250 nan 0.000 0.446 258 K N 0.343 120.741 120.400 -0.003 0.000 3.006 258 K HA 0.415 4.735 4.320 0.001 0.000 0.265 258 K C -0.641 175.973 176.600 0.025 0.000 1.279 258 K CA -0.122 56.168 56.287 0.005 0.000 1.229 258 K CB 0.444 32.947 32.500 0.005 0.000 1.555 258 K HN 0.176 nan 8.250 nan 0.000 0.300 259 A N 1.696 124.527 122.820 0.018 0.000 2.330 259 A HA 0.413 4.734 4.320 0.001 0.000 0.329 259 A C -0.949 176.640 177.584 0.008 0.000 1.135 259 A CA -0.860 51.203 52.037 0.042 0.000 0.817 259 A CB 0.983 20.046 19.000 0.106 0.000 1.269 259 A HN 0.507 nan 8.150 nan 0.000 0.469 260 Q N 0.889 120.693 119.800 0.006 0.000 2.290 260 Q HA 0.561 4.901 4.340 0.001 0.000 0.269 260 Q C -1.464 174.510 176.000 -0.043 0.000 1.016 260 Q CA 0.019 55.819 55.803 -0.005 0.000 0.754 260 Q CB 2.194 30.948 28.738 0.026 0.000 1.247 260 Q HN 0.658 nan 8.270 nan 0.000 0.451 261 I N 1.420 121.940 120.570 -0.084 0.000 2.433 261 I HA 0.305 4.475 4.170 0.001 0.000 0.292 261 I C -0.287 175.794 176.117 -0.061 0.000 1.001 261 I CA -0.946 60.247 61.300 -0.178 0.000 1.119 261 I CB 1.825 39.541 38.000 -0.474 0.000 1.289 261 I HN 0.777 nan 8.210 nan 0.000 0.438 262 C N 5.487 124.781 119.300 -0.010 0.000 1.983 262 C HA -0.158 4.303 4.460 0.001 0.000 0.214 262 C C 0.233 175.371 174.990 0.247 0.000 1.024 262 C CA 0.167 59.273 59.018 0.146 0.000 3.052 262 C CB -2.361 25.444 27.740 0.108 0.000 1.773 262 C HN 0.739 nan 8.230 nan 0.000 0.271 263 Q N 1.209 121.146 119.800 0.228 0.000 2.687 263 Q HA 0.495 4.835 4.340 0.001 0.000 0.305 263 Q C 0.119 175.989 176.000 -0.215 0.000 1.006 263 Q CA -0.830 55.031 55.803 0.098 0.000 0.763 263 Q CB 1.476 30.258 28.738 0.075 0.000 1.506 263 Q HN 0.651 nan 8.270 nan 0.000 0.459 264 K N -0.051 120.114 120.400 -0.392 0.000 2.438 264 K HA 0.181 4.501 4.320 0.001 0.000 0.206 264 K C -0.059 176.364 176.600 -0.295 0.000 1.081 264 K CA 0.136 55.989 56.287 -0.723 0.000 1.053 264 K CB 1.483 33.480 32.500 -0.838 0.000 0.908 264 K HN 0.434 nan 8.250 nan 0.000 0.556 265 Q N 1.981 121.745 119.800 -0.059 0.000 2.294 265 Q HA 0.303 4.643 4.340 0.001 0.000 0.264 265 Q C -1.641 174.438 176.000 0.132 0.000 0.992 265 Q CA -0.567 55.282 55.803 0.077 0.000 0.747 265 Q CB 1.954 30.699 28.738 0.012 0.000 1.262 265 Q HN 0.042 nan 8.270 nan 0.000 0.452 266 V N 0.881 120.914 119.914 0.198 0.000 2.888 266 V HA 0.624 4.745 4.120 0.001 0.000 0.309 266 V C -1.167 174.984 176.094 0.094 0.000 1.114 266 V CA -1.076 61.307 62.300 0.138 0.000 0.940 266 V CB 1.893 33.815 31.823 0.166 0.000 1.021 266 V HN 0.620 nan 8.190 nan 0.000 0.426 267 K N 3.360 123.811 120.400 0.085 0.000 2.276 267 K HA 0.423 4.744 4.320 0.001 0.000 0.285 267 K C -2.042 174.647 176.600 0.148 0.000 1.062 267 K CA -0.225 56.112 56.287 0.084 0.000 0.918 267 K CB 0.917 33.445 32.500 0.045 0.000 1.055 267 K HN 0.960 nan 8.250 nan 0.000 0.477 268 Y N 4.613 124.904 120.300 -0.015 0.000 2.457 268 Y HA 0.226 4.776 4.550 0.001 0.000 0.343 268 Y C 0.488 176.405 175.900 0.029 0.000 0.994 268 Y CA -0.870 57.217 58.100 -0.023 0.000 1.031 268 Y CB 0.915 39.326 38.460 -0.082 0.000 1.246 268 Y HN 0.662 nan 8.280 nan 0.000 0.449 269 L N 5.649 126.515 121.223 -0.595 0.000 3.970 269 L HA -0.361 3.979 4.340 0.001 0.000 0.425 269 L C 1.068 177.821 176.870 -0.194 0.000 1.162 269 L CA 1.393 55.946 54.840 -0.480 0.000 0.968 269 L CB -1.663 40.004 42.059 -0.653 0.000 1.896 269 L HN 1.233 nan 8.230 nan 0.000 1.006 270 G N -2.576 106.129 108.800 -0.159 0.000 2.157 270 G HA2 -0.316 3.644 3.960 0.001 0.000 0.248 270 G HA3 -0.316 3.644 3.960 0.001 0.000 0.248 270 G C -0.131 174.575 174.900 -0.324 0.000 0.979 270 G CA 0.262 45.224 45.100 -0.231 0.000 0.650 270 G HN 0.391 nan 8.290 nan 0.000 0.529 271 Y N -1.226 119.016 120.300 -0.096 0.000 2.446 271 Y HA 0.713 5.264 4.550 0.001 0.000 0.338 271 Y C 0.282 176.160 175.900 -0.037 0.000 1.055 271 Y CA -1.148 56.912 58.100 -0.065 0.000 1.101 271 Y CB 1.847 40.259 38.460 -0.080 0.000 1.221 271 Y HN 0.155 nan 8.280 nan 0.000 0.460 272 L N 3.559 124.855 121.223 0.121 0.000 2.265 272 L HA 0.469 4.809 4.340 0.001 0.000 0.289 272 L C -1.554 175.362 176.870 0.076 0.000 1.033 272 L CA -0.449 54.437 54.840 0.076 0.000 0.814 272 L CB 0.381 42.466 42.059 0.043 0.000 1.203 272 L HN 0.461 nan 8.230 nan 0.000 0.423 273 L N 5.701 126.960 121.223 0.059 0.000 2.255 273 L HA 0.476 4.816 4.340 0.001 0.000 0.289 273 L C -0.323 176.643 176.870 0.161 0.000 1.046 273 L CA -0.082 54.784 54.840 0.043 0.000 0.816 273 L CB 0.751 42.694 42.059 -0.193 0.000 1.197 273 L HN 0.421 nan 8.230 nan 0.000 0.427 274 K N 2.414 122.884 120.400 0.116 0.000 2.640 274 K HA 0.443 4.764 4.320 0.001 0.000 0.245 274 K C 0.159 176.786 176.600 0.045 0.000 0.962 274 K CA -0.242 56.089 56.287 0.073 0.000 0.896 274 K CB 0.451 32.969 32.500 0.031 0.000 1.147 274 K HN 0.529 nan 8.250 nan 0.000 0.445 275 E N 2.196 122.404 120.200 0.014 0.000 3.680 275 E HA -0.278 4.073 4.350 0.001 0.000 0.309 275 E C 0.468 177.090 176.600 0.037 0.000 0.793 275 E CA 1.190 57.574 56.400 -0.027 0.000 1.083 275 E CB -1.450 28.224 29.700 -0.044 0.000 1.548 275 E HN 1.011 nan 8.360 nan 0.000 0.456 276 G N -0.466 108.391 108.800 0.095 0.000 2.181 276 G HA2 -0.181 3.780 3.960 0.001 0.000 0.152 276 G HA3 -0.181 3.780 3.960 0.001 0.000 0.152 276 G C -0.371 174.535 174.900 0.011 0.000 1.026 276 G CA -0.216 44.919 45.100 0.059 0.000 0.699 276 G HN 0.037 nan 8.290 nan 0.000 0.497 277 Q N 0.289 120.102 119.800 0.021 0.000 2.235 277 Q HA 0.809 5.150 4.340 0.001 0.000 0.256 277 Q C 1.053 177.066 176.000 0.022 0.000 0.951 277 Q CA -0.330 55.482 55.803 0.016 0.000 0.890 277 Q CB 1.239 29.992 28.738 0.024 0.000 1.279 277 Q HN 0.605 nan 8.270 nan 0.000 0.444 278 R N 0.000 120.522 120.500 0.037 0.000 2.786 278 R HA 0.000 4.341 4.340 0.001 0.000 0.208 278 R CA 0.000 56.168 56.100 0.113 0.000 0.921 278 R CB 0.000 30.421 30.300 0.202 0.000 0.687 278 R HN 0.000 nan 8.270 nan 0.000 0.535