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 2pza_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTLQEQIMKA LHVQPVIDPK AEIRKRVDFL KDYVKKTGAK GFVLGISGGQ DATA SEQUENCE DSTLAGRLAQ LAVEEIRNEG GNATFIAVRL PYKVQKDEDD AQLALQFIQA DATA SEQUENCE DQSVAFDIAS TVDAFSNQYE NLLDESLTDF NKGNVKARIR MVTQYAIGGQ DATA SEQUENCE KGLLVIGTDH AAEAVTGFFT KFGDGGADLL PLTGLTKRQG RALLQELGAD DATA SEQUENCE ERLYLKMPTA DLLDEKPGQA DETELGITYD QLDDYLEGKT VPADVAEKIE DATA SEQUENCE KRYTVSEHKR QVPASMFDDW WKLAAALEH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 T N -0.701 113.837 114.554 -0.027 0.000 2.898 2 T HA 0.292 4.639 4.350 -0.005 0.000 0.301 2 T C 0.777 175.464 174.700 -0.022 0.000 1.049 2 T CA -0.670 61.417 62.100 -0.022 0.000 1.095 2 T CB 0.936 69.779 68.868 -0.040 0.000 0.976 2 T HN 0.629 nan 8.240 nan 0.000 0.539 3 L N 1.300 122.526 121.223 0.005 0.000 2.043 3 L HA -0.119 4.217 4.340 -0.005 0.000 0.212 3 L C 2.864 179.722 176.870 -0.020 0.000 1.075 3 L CA 2.136 56.986 54.840 0.016 0.000 0.752 3 L CB -1.200 40.892 42.059 0.056 0.000 0.891 3 L HN 1.002 nan 8.230 nan 0.000 0.432 4 Q N -0.451 119.333 119.800 -0.027 0.000 2.061 4 Q HA -0.280 4.057 4.340 -0.005 0.000 0.204 4 Q C 1.988 177.844 176.000 -0.240 0.000 0.984 4 Q CA 2.355 58.037 55.803 -0.202 0.000 0.846 4 Q CB -0.203 28.285 28.738 -0.417 0.000 0.902 4 Q HN 0.696 nan 8.270 nan 0.000 0.421 5 E N -0.070 120.031 120.200 -0.164 0.000 2.204 5 E HA -0.209 4.138 4.350 -0.005 0.000 0.195 5 E C 2.108 178.640 176.600 -0.112 0.000 0.990 5 E CA 1.103 57.422 56.400 -0.136 0.000 0.821 5 E CB 0.038 29.682 29.700 -0.093 0.000 0.750 5 E HN 0.496 nan 8.360 nan 0.000 0.477 6 Q N 0.242 119.985 119.800 -0.094 0.000 2.083 6 Q HA -0.074 4.263 4.340 -0.005 0.000 0.198 6 Q C 2.218 178.151 176.000 -0.112 0.000 0.969 6 Q CA 0.840 56.601 55.803 -0.071 0.000 0.838 6 Q CB 0.065 28.789 28.738 -0.024 0.000 0.900 6 Q HN 0.327 nan 8.270 nan 0.000 0.436 7 I N 0.414 120.866 120.570 -0.197 0.000 2.202 7 I HA -0.296 3.871 4.170 -0.005 0.000 0.242 7 I C 2.290 178.299 176.117 -0.181 0.000 1.091 7 I CA 1.153 62.264 61.300 -0.314 0.000 1.368 7 I CB -0.160 37.566 38.000 -0.456 0.000 1.058 7 I HN 0.288 nan 8.210 nan 0.000 0.410 8 M N 0.156 119.656 119.600 -0.168 0.000 2.149 8 M HA -0.263 4.214 4.480 -0.005 0.000 0.261 8 M C 2.366 178.587 176.300 -0.131 0.000 1.064 8 M CA 1.812 57.031 55.300 -0.134 0.000 1.102 8 M CB -0.517 31.993 32.600 -0.150 0.000 1.369 8 M HN 0.144 nan 8.290 nan 0.000 0.408 9 K N 0.678 120.996 120.400 -0.138 0.000 2.076 9 K HA -0.035 4.282 4.320 -0.005 0.000 0.204 9 K C 2.039 178.476 176.600 -0.272 0.000 1.051 9 K CA 1.188 57.383 56.287 -0.153 0.000 0.949 9 K CB -0.045 32.394 32.500 -0.101 0.000 0.726 9 K HN 0.242 nan 8.250 nan 0.000 0.443 10 A N 1.151 123.844 122.820 -0.212 0.000 1.969 10 A HA -0.049 4.268 4.320 -0.005 0.000 0.218 10 A C 1.837 179.181 177.584 -0.399 0.000 1.169 10 A CA 1.040 52.937 52.037 -0.233 0.000 0.635 10 A CB -0.349 18.640 19.000 -0.018 0.000 0.810 10 A HN 0.334 nan 8.150 nan 0.000 0.445 11 L N -1.495 119.580 121.223 -0.246 0.000 2.611 11 L HA 0.124 4.461 4.340 -0.005 0.000 0.229 11 L C 0.034 176.883 176.870 -0.035 0.000 1.137 11 L CA -0.054 54.735 54.840 -0.085 0.000 0.901 11 L CB -0.616 41.465 42.059 0.037 0.000 1.098 11 L HN 0.645 nan 8.230 nan 0.000 0.456 12 H N -2.416 116.651 119.070 -0.006 0.000 2.741 12 H HA -0.127 4.426 4.556 -0.005 0.000 0.305 12 H C -0.093 175.223 175.328 -0.021 0.000 1.169 12 H CA 0.025 56.060 56.048 -0.022 0.000 1.144 12 H CB -2.262 27.476 29.762 -0.039 0.000 1.397 12 H HN 0.053 nan 8.280 nan 0.000 0.409 13 V N 1.022 120.951 119.914 0.025 0.000 2.530 13 V HA 0.088 4.205 4.120 -0.005 0.000 0.282 13 V C 0.843 176.936 176.094 -0.001 0.000 1.048 13 V CA -0.080 62.231 62.300 0.018 0.000 0.997 13 V CB 1.482 33.305 31.823 0.000 0.000 0.987 13 V HN 0.378 nan 8.190 nan 0.000 0.477 14 Q N 5.998 125.799 119.800 0.002 0.000 2.340 14 Q HA 0.280 4.617 4.340 -0.005 0.000 0.259 14 Q C -1.807 174.182 176.000 -0.017 0.000 0.964 14 Q CA -1.731 54.067 55.803 -0.009 0.000 0.900 14 Q CB 1.760 30.494 28.738 -0.006 0.000 1.228 14 Q HN 0.455 nan 8.270 nan 0.000 0.449 15 P HA -0.163 nan 4.420 nan 0.000 0.217 15 P C -0.318 176.968 177.300 -0.025 0.000 1.148 15 P CA 1.044 64.126 63.100 -0.031 0.000 0.828 15 P CB 0.352 32.028 31.700 -0.039 0.000 0.783 16 V N 0.220 120.120 119.914 -0.022 0.000 2.709 16 V HA 0.431 4.548 4.120 -0.005 0.000 0.308 16 V C -0.041 176.041 176.094 -0.020 0.000 1.062 16 V CA -0.877 61.410 62.300 -0.022 0.000 0.901 16 V CB 2.300 34.110 31.823 -0.021 0.000 1.003 16 V HN -0.105 nan 8.190 nan 0.000 0.425 17 I N -0.026 120.530 120.570 -0.023 0.000 2.969 17 I HA 0.750 4.917 4.170 -0.005 0.000 0.307 17 I C -1.321 174.781 176.117 -0.025 0.000 1.149 17 I CA -0.786 60.500 61.300 -0.023 0.000 1.008 17 I CB 2.561 40.545 38.000 -0.026 0.000 1.232 17 I HN 0.580 nan 8.210 nan 0.000 0.435 18 D N 4.791 125.177 120.400 -0.023 0.000 2.454 18 D HA 0.460 5.097 4.640 -0.005 0.000 0.225 18 D C -1.926 174.358 176.300 -0.026 0.000 1.081 18 D CA -2.108 51.878 54.000 -0.023 0.000 0.864 18 D CB 1.827 42.617 40.800 -0.018 0.000 1.040 18 D HN 0.260 nan 8.370 nan 0.000 0.517 19 P HA -0.246 nan 4.420 nan 0.000 0.217 19 P C 1.139 178.423 177.300 -0.027 0.000 1.158 19 P CA 1.313 64.391 63.100 -0.037 0.000 0.887 19 P CB 0.248 31.918 31.700 -0.050 0.000 0.792 20 K N -0.787 119.600 120.400 -0.022 0.000 2.032 20 K HA -0.163 4.154 4.320 -0.005 0.000 0.209 20 K C 2.048 178.641 176.600 -0.012 0.000 1.048 20 K CA 1.720 57.998 56.287 -0.014 0.000 0.927 20 K CB -0.610 31.883 32.500 -0.012 0.000 0.712 20 K HN 0.013 nan 8.250 nan 0.000 0.441 21 A N 1.039 123.852 122.820 -0.013 0.000 1.929 21 A HA -0.121 4.196 4.320 -0.005 0.000 0.216 21 A C 1.834 179.411 177.584 -0.011 0.000 1.176 21 A CA 1.232 53.263 52.037 -0.010 0.000 0.628 21 A CB -0.295 18.699 19.000 -0.010 0.000 0.816 21 A HN 0.256 nan 8.150 nan 0.000 0.444 22 E N 0.148 120.337 120.200 -0.017 0.000 2.110 22 E HA -0.144 4.203 4.350 -0.005 0.000 0.193 22 E C 1.918 178.508 176.600 -0.017 0.000 0.988 22 E CA 0.952 57.340 56.400 -0.020 0.000 0.804 22 E CB -0.382 29.302 29.700 -0.027 0.000 0.745 22 E HN 0.734 nan 8.360 nan 0.000 0.458 23 I N 0.751 121.311 120.570 -0.016 0.000 2.252 23 I HA -0.260 3.907 4.170 -0.005 0.000 0.245 23 I C 2.595 178.706 176.117 -0.010 0.000 1.102 23 I CA 0.855 62.146 61.300 -0.015 0.000 1.385 23 I CB -0.149 37.844 38.000 -0.012 0.000 1.064 23 I HN 0.006 nan 8.210 nan 0.000 0.414 24 R N 1.774 122.270 120.500 -0.006 0.000 2.081 24 R HA -0.141 4.196 4.340 -0.005 0.000 0.235 24 R C 2.031 178.338 176.300 0.012 0.000 1.131 24 R CA 1.708 57.809 56.100 0.001 0.000 0.960 24 R CB -0.403 29.898 30.300 0.001 0.000 0.856 24 R HN 0.221 nan 8.270 nan 0.000 0.436 25 K N -0.266 120.141 120.400 0.012 0.000 2.057 25 K HA -0.066 4.251 4.320 -0.005 0.000 0.206 25 K C 2.284 178.917 176.600 0.055 0.000 1.050 25 K CA 1.693 57.995 56.287 0.025 0.000 0.935 25 K CB -0.090 32.412 32.500 0.003 0.000 0.715 25 K HN 0.146 nan 8.250 nan 0.000 0.439 26 R N 0.299 120.820 120.500 0.035 0.000 2.092 26 R HA -0.051 4.286 4.340 -0.005 0.000 0.231 26 R C 2.240 178.578 176.300 0.063 0.000 1.119 26 R CA 0.815 56.954 56.100 0.066 0.000 0.970 26 R CB -0.216 30.092 30.300 0.013 0.000 0.864 26 R HN -0.019 nan 8.270 nan 0.000 0.440 27 V N 1.295 121.215 119.914 0.010 0.000 2.453 27 V HA -0.192 3.925 4.120 -0.005 0.000 0.247 27 V C 1.282 177.382 176.094 0.009 0.000 1.048 27 V CA 1.793 64.078 62.300 -0.026 0.000 1.049 27 V CB -0.351 31.452 31.823 -0.033 0.000 0.672 27 V HN 0.211 nan 8.190 nan 0.000 0.457 28 D N -0.396 120.031 120.400 0.045 0.000 2.178 28 D HA -0.159 4.478 4.640 -0.005 0.000 0.201 28 D C 1.776 178.141 176.300 0.108 0.000 0.980 28 D CA 1.019 55.057 54.000 0.063 0.000 0.842 28 D CB -0.235 40.603 40.800 0.063 0.000 0.948 28 D HN 0.470 nan 8.370 nan 0.000 0.472 29 F N 0.989 120.936 119.950 -0.005 0.000 2.186 29 F HA -0.027 4.498 4.527 -0.003 0.000 0.299 29 F C 1.823 177.654 175.800 0.052 0.000 1.090 29 F CA 0.956 58.963 58.000 0.012 0.000 1.307 29 F CB -0.332 38.649 39.000 -0.031 0.000 1.019 29 F HN -0.101 nan 8.300 nan 0.000 0.489 30 L N 0.221 121.277 121.223 -0.279 0.000 2.017 30 L HA -0.222 4.115 4.340 -0.005 0.000 0.208 30 L C 2.466 179.357 176.870 0.035 0.000 1.073 30 L CA 1.656 56.310 54.840 -0.311 0.000 0.745 30 L CB -0.767 41.045 42.059 -0.412 0.000 0.894 30 L HN 0.062 nan 8.230 nan 0.000 0.432 31 K N -0.082 120.340 120.400 0.037 0.000 2.032 31 K HA -0.175 4.142 4.320 -0.005 0.000 0.209 31 K C 1.771 178.387 176.600 0.027 0.000 1.048 31 K CA 1.602 57.928 56.287 0.065 0.000 0.927 31 K CB -0.222 32.301 32.500 0.039 0.000 0.712 31 K HN 0.282 nan 8.250 nan 0.000 0.441 32 D N 0.128 120.536 120.400 0.014 0.000 2.084 32 D HA -0.185 4.452 4.640 -0.005 0.000 0.194 32 D C 1.887 178.187 176.300 0.001 0.000 0.990 32 D CA 1.222 55.235 54.000 0.022 0.000 0.826 32 D CB -0.451 40.396 40.800 0.078 0.000 0.971 32 D HN 0.152 nan 8.370 nan 0.000 0.453 33 Y N 1.627 121.834 120.300 -0.155 0.000 2.070 33 Y HA -0.232 4.314 4.550 -0.006 0.000 0.280 33 Y C 2.430 178.276 175.900 -0.090 0.000 1.148 33 Y CA 1.347 59.362 58.100 -0.142 0.000 1.125 33 Y CB -0.624 37.644 38.460 -0.321 0.000 0.975 33 Y HN -0.190 nan 8.280 nan 0.000 0.492 34 V N 0.740 120.682 119.914 0.047 0.000 2.332 34 V HA -0.326 3.791 4.120 -0.005 0.000 0.248 34 V C 2.360 178.363 176.094 -0.152 0.000 1.055 34 V CA 2.586 64.834 62.300 -0.087 0.000 1.038 34 V CB -0.543 31.166 31.823 -0.189 0.000 0.651 34 V HN 0.475 nan 8.190 nan 0.000 0.450 35 K N 0.819 121.157 120.400 -0.103 0.000 2.209 35 K HA -0.194 4.123 4.320 -0.005 0.000 0.204 35 K C 2.065 178.593 176.600 -0.120 0.000 1.048 35 K CA 1.934 58.164 56.287 -0.095 0.000 0.940 35 K CB -0.409 32.057 32.500 -0.055 0.000 0.729 35 K HN 0.511 nan 8.250 nan 0.000 0.451 36 K N -0.492 119.806 120.400 -0.170 0.000 2.426 36 K HA 0.002 4.319 4.320 -0.005 0.000 0.193 36 K C 0.775 177.236 176.600 -0.232 0.000 1.028 36 K CA 1.192 57.366 56.287 -0.188 0.000 1.047 36 K CB 0.246 32.624 32.500 -0.204 0.000 0.821 36 K HN 0.321 nan 8.250 nan 0.000 0.513 37 T N -4.271 110.125 114.554 -0.263 0.000 3.044 37 T HA 0.209 4.555 4.350 -0.005 0.000 0.260 37 T C 1.220 175.832 174.700 -0.147 0.000 1.019 37 T CA 0.325 62.288 62.100 -0.228 0.000 0.921 37 T CB 0.581 69.282 68.868 -0.277 0.000 1.053 37 T HN 0.218 nan 8.240 nan 0.000 0.533 38 G N 1.677 110.396 108.800 -0.135 0.000 2.180 38 G HA2 -0.126 3.831 3.960 -0.005 0.000 0.263 38 G HA3 -0.126 3.831 3.960 -0.005 0.000 0.263 38 G C 0.460 175.293 174.900 -0.113 0.000 0.989 38 G CA 0.186 45.223 45.100 -0.106 0.000 0.692 38 G HN 1.263 nan 8.290 nan 0.000 0.526 39 A N -0.607 122.128 122.820 -0.142 0.000 2.406 39 A HA 0.630 4.947 4.320 -0.005 0.000 0.243 39 A C 1.133 178.608 177.584 -0.181 0.000 1.082 39 A CA 0.940 52.884 52.037 -0.156 0.000 0.786 39 A CB 0.293 19.181 19.000 -0.187 0.000 1.029 39 A HN 0.421 nan 8.150 nan 0.000 0.495 40 K N 0.456 120.756 120.400 -0.168 0.000 2.410 40 K HA 0.388 4.705 4.320 -0.005 0.000 0.200 40 K C 0.662 177.144 176.600 -0.197 0.000 1.023 40 K CA 0.584 56.780 56.287 -0.151 0.000 1.149 40 K CB 0.119 32.560 32.500 -0.098 0.000 0.859 40 K HN 1.110 nan 8.250 nan 0.000 0.514 41 G N 0.220 108.808 108.800 -0.354 0.000 2.278 41 G HA2 0.004 3.961 3.960 -0.005 0.000 0.265 41 G HA3 0.004 3.961 3.960 -0.005 0.000 0.265 41 G C -1.564 172.926 174.900 -0.684 0.000 1.329 41 G CA -1.080 43.722 45.100 -0.497 0.000 1.017 41 G HN 0.017 nan 8.290 nan 0.000 0.472 42 F N -1.105 118.899 119.950 0.090 0.000 2.639 42 F HA 0.888 5.412 4.527 -0.005 0.000 0.339 42 F C 0.266 176.171 175.800 0.176 0.000 1.071 42 F CA -0.901 57.169 58.000 0.116 0.000 0.994 42 F CB 2.194 41.261 39.000 0.111 0.000 1.341 42 F HN 0.638 nan 8.300 nan 0.000 0.498 43 V N 2.444 122.573 119.914 0.358 0.000 2.817 43 V HA 0.783 4.900 4.120 -0.005 0.000 0.303 43 V C -2.213 173.993 176.094 0.187 0.000 1.151 43 V CA -0.470 61.928 62.300 0.164 0.000 0.929 43 V CB 1.904 33.726 31.823 -0.002 0.000 1.030 43 V HN 0.708 nan 8.190 nan 0.000 0.427 44 L N 5.646 126.981 121.223 0.186 0.000 2.472 44 L HA 0.970 5.307 4.340 -0.005 0.000 0.260 44 L C 0.001 176.924 176.870 0.088 0.000 0.963 44 L CA 0.426 55.369 54.840 0.171 0.000 0.829 44 L CB 2.259 44.501 42.059 0.305 0.000 1.348 44 L HN 0.817 nan 8.230 nan 0.000 0.408 45 G N 4.863 113.701 108.800 0.064 0.000 2.333 45 G HA2 0.516 4.473 3.960 -0.005 0.000 0.290 45 G HA3 0.516 4.473 3.960 -0.005 0.000 0.290 45 G C -0.566 174.378 174.900 0.073 0.000 1.150 45 G CA -0.385 44.743 45.100 0.048 0.000 0.895 45 G HN 0.429 nan 8.290 nan 0.000 0.444 46 I N 3.209 123.821 120.570 0.070 0.000 2.304 46 I HA 0.128 4.295 4.170 -0.005 0.000 0.291 46 I C 1.382 177.544 176.117 0.075 0.000 1.018 46 I CA -0.491 60.861 61.300 0.086 0.000 1.260 46 I CB 1.021 39.072 38.000 0.085 0.000 1.390 46 I HN 0.578 nan 8.210 nan 0.000 0.475 47 S N 3.514 119.260 115.700 0.078 0.000 2.503 47 S HA 0.197 4.664 4.470 -0.005 0.000 0.215 47 S C 1.382 176.023 174.600 0.068 0.000 1.003 47 S CA 0.432 58.675 58.200 0.072 0.000 0.910 47 S CB 0.499 63.743 63.200 0.072 0.000 0.790 47 S HN 0.999 nan 8.310 nan 0.000 0.514 48 G N 0.499 109.342 108.800 0.072 0.000 2.213 48 G HA2 -0.095 3.861 3.960 -0.005 0.000 0.236 48 G HA3 -0.095 3.861 3.960 -0.005 0.000 0.236 48 G C 0.455 175.389 174.900 0.057 0.000 0.991 48 G CA -0.176 44.962 45.100 0.064 0.000 0.629 48 G HN 1.087 nan 8.290 nan 0.000 0.517 49 G N -0.511 108.327 108.800 0.062 0.000 2.539 49 G HA2 0.471 4.428 3.960 -0.005 0.000 0.258 49 G HA3 0.471 4.428 3.960 -0.005 0.000 0.258 49 G C 0.811 175.743 174.900 0.053 0.000 1.202 49 G CA 0.869 46.002 45.100 0.054 0.000 0.851 49 G HN 0.525 nan 8.290 nan 0.000 0.556 50 Q N -0.025 119.793 119.800 0.030 0.000 2.096 50 Q HA -0.209 4.128 4.340 -0.005 0.000 0.208 50 Q C 1.488 177.502 176.000 0.024 0.000 0.993 50 Q CA 2.292 58.107 55.803 0.020 0.000 0.862 50 Q CB -0.086 28.638 28.738 -0.023 0.000 0.915 50 Q HN 0.661 nan 8.270 nan 0.000 0.416 51 D N 0.169 120.587 120.400 0.030 0.000 2.084 51 D HA -0.137 4.500 4.640 -0.005 0.000 0.194 51 D C 2.173 178.514 176.300 0.067 0.000 0.990 51 D CA 1.877 55.906 54.000 0.049 0.000 0.826 51 D CB -0.490 40.395 40.800 0.141 0.000 0.971 51 D HN 0.425 nan 8.370 nan 0.000 0.453 52 S N -0.031 115.718 115.700 0.083 0.000 2.423 52 S HA -0.113 4.353 4.470 -0.005 0.000 0.231 52 S C 2.020 176.684 174.600 0.107 0.000 1.014 52 S CA 1.335 59.588 58.200 0.089 0.000 0.965 52 S CB -0.673 62.583 63.200 0.094 0.000 0.785 52 S HN 0.117 nan 8.310 nan 0.000 0.495 53 T N 2.638 117.263 114.554 0.119 0.000 2.737 53 T HA 0.048 4.395 4.350 -0.005 0.000 0.265 53 T C 1.650 176.473 174.700 0.204 0.000 1.038 53 T CA 1.350 63.560 62.100 0.183 0.000 1.144 53 T CB -0.511 68.467 68.868 0.184 0.000 0.866 53 T HN 0.318 nan 8.240 nan 0.000 0.434 54 L N 1.563 122.867 121.223 0.135 0.000 1.988 54 L HA 0.176 4.513 4.340 -0.005 0.000 0.207 54 L C 2.666 179.551 176.870 0.023 0.000 1.071 54 L CA 2.040 56.943 54.840 0.106 0.000 0.744 54 L CB -1.228 40.853 42.059 0.036 0.000 0.893 54 L HN 0.206 nan 8.230 nan 0.000 0.433 55 A N -0.418 122.399 122.820 -0.006 0.000 1.948 55 A HA -0.138 4.179 4.320 -0.005 0.000 0.220 55 A C 2.313 179.801 177.584 -0.159 0.000 1.177 55 A CA 1.764 53.755 52.037 -0.076 0.000 0.636 55 A CB -1.684 17.290 19.000 -0.044 0.000 0.815 55 A HN 0.589 nan 8.150 nan 0.000 0.449 56 G N -0.646 108.114 108.800 -0.066 0.000 2.418 56 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.217 56 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.217 56 G C 1.705 176.441 174.900 -0.274 0.000 1.158 56 G CA 1.241 46.286 45.100 -0.093 0.000 0.771 56 G HN 0.515 nan 8.290 nan 0.000 0.545 57 R N 0.434 120.837 120.500 -0.163 0.000 2.092 57 R HA 0.140 4.477 4.340 -0.005 0.000 0.231 57 R C 2.535 178.682 176.300 -0.255 0.000 1.119 57 R CA 0.956 56.902 56.100 -0.256 0.000 0.970 57 R CB -0.780 29.356 30.300 -0.274 0.000 0.864 57 R HN 0.406 nan 8.270 nan 0.000 0.440 58 L N -0.314 120.777 121.223 -0.220 0.000 2.131 58 L HA -0.060 4.277 4.340 -0.005 0.000 0.210 58 L C 2.372 179.038 176.870 -0.340 0.000 1.092 58 L CA 1.239 55.947 54.840 -0.219 0.000 0.759 58 L CB -0.550 41.406 42.059 -0.171 0.000 0.903 58 L HN 0.281 nan 8.230 nan 0.000 0.435 59 A N -0.486 122.003 122.820 -0.551 0.000 1.929 59 A HA -0.215 4.101 4.320 -0.005 0.000 0.216 59 A C 2.230 179.471 177.584 -0.570 0.000 1.176 59 A CA 1.365 52.936 52.037 -0.776 0.000 0.628 59 A CB -0.360 17.840 19.000 -1.332 0.000 0.816 59 A HN 0.349 nan 8.150 nan 0.000 0.444 60 Q N 0.083 119.556 119.800 -0.544 0.000 2.167 60 Q HA 0.008 4.345 4.340 -0.005 0.000 0.202 60 Q C 1.767 177.706 176.000 -0.102 0.000 0.970 60 Q CA 1.426 57.128 55.803 -0.168 0.000 0.855 60 Q CB -0.532 28.180 28.738 -0.044 0.000 0.911 60 Q HN 0.651 nan 8.270 nan 0.000 0.438 61 L N -0.441 120.695 121.223 -0.146 0.000 2.093 61 L HA -0.092 4.245 4.340 -0.005 0.000 0.208 61 L C 2.351 179.187 176.870 -0.057 0.000 1.085 61 L CA 1.011 55.797 54.840 -0.090 0.000 0.755 61 L CB -0.723 41.278 42.059 -0.097 0.000 0.904 61 L HN 0.276 nan 8.230 nan 0.000 0.435 62 A N 0.205 122.980 122.820 -0.076 0.000 1.873 62 A HA -0.160 4.157 4.320 -0.005 0.000 0.215 62 A C 2.335 179.957 177.584 0.063 0.000 1.186 62 A CA 1.917 53.950 52.037 -0.007 0.000 0.616 62 A CB -0.912 18.073 19.000 -0.024 0.000 0.823 62 A HN 0.305 nan 8.150 nan 0.000 0.442 63 V N -1.909 118.058 119.914 0.090 0.000 2.427 63 V HA -0.211 3.906 4.120 -0.005 0.000 0.248 63 V C 1.886 178.009 176.094 0.049 0.000 1.051 63 V CA 2.219 64.578 62.300 0.098 0.000 1.048 63 V CB -1.093 30.819 31.823 0.148 0.000 0.666 63 V HN 0.604 nan 8.190 nan 0.000 0.456 64 E N 0.511 120.730 120.200 0.032 0.000 2.051 64 E HA -0.218 4.129 4.350 -0.005 0.000 0.192 64 E C 2.290 178.897 176.600 0.011 0.000 0.991 64 E CA 1.633 58.043 56.400 0.017 0.000 0.799 64 E CB -0.197 29.506 29.700 0.005 0.000 0.748 64 E HN 0.740 nan 8.360 nan 0.000 0.449 65 E N 0.649 120.853 120.200 0.008 0.000 2.077 65 E HA -0.186 4.161 4.350 -0.005 0.000 0.193 65 E C 2.155 178.760 176.600 0.009 0.000 0.989 65 E CA 0.799 57.203 56.400 0.006 0.000 0.800 65 E CB -0.052 29.651 29.700 0.004 0.000 0.746 65 E HN 0.229 nan 8.360 nan 0.000 0.452 66 I N 0.617 121.197 120.570 0.016 0.000 2.127 66 I HA -0.329 3.838 4.170 -0.005 0.000 0.241 66 I C 2.565 178.683 176.117 0.001 0.000 1.075 66 I CA 1.249 62.554 61.300 0.008 0.000 1.334 66 I CB -0.281 37.724 38.000 0.008 0.000 1.040 66 I HN 0.058 nan 8.210 nan 0.000 0.405 67 R N 0.366 120.869 120.500 0.004 0.000 2.091 67 R HA -0.212 4.125 4.340 -0.005 0.000 0.238 67 R C 2.081 178.380 176.300 -0.000 0.000 1.136 67 R CA 1.851 57.952 56.100 0.000 0.000 0.959 67 R CB -0.598 29.705 30.300 0.005 0.000 0.856 67 R HN 0.346 nan 8.270 nan 0.000 0.437 68 N N 1.048 119.749 118.700 0.002 0.000 2.309 68 N HA -0.143 4.594 4.740 -0.005 0.000 0.182 68 N C 0.820 176.329 175.510 -0.001 0.000 1.018 68 N CA 1.073 54.123 53.050 0.000 0.000 0.876 68 N CB 0.149 38.636 38.487 0.001 0.000 0.972 68 N HN 0.241 nan 8.380 nan 0.000 0.434 69 E N -1.372 118.828 120.200 -0.001 0.000 2.502 69 E HA 0.154 4.501 4.350 -0.005 0.000 0.194 69 E C 0.751 177.348 176.600 -0.006 0.000 1.062 69 E CA 0.354 56.752 56.400 -0.003 0.000 0.867 69 E CB 0.003 29.701 29.700 -0.002 0.000 0.888 69 E HN 0.459 nan 8.360 nan 0.000 0.510 70 G N 0.366 109.162 108.800 -0.006 0.000 2.176 70 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.232 70 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.232 70 G C 0.542 175.435 174.900 -0.012 0.000 0.986 70 G CA -0.289 44.806 45.100 -0.009 0.000 0.643 70 G HN 0.497 nan 8.290 nan 0.000 0.522 71 G N -0.706 108.086 108.800 -0.014 0.000 2.535 71 G HA2 0.493 4.450 3.960 -0.005 0.000 0.282 71 G HA3 0.493 4.450 3.960 -0.005 0.000 0.282 71 G C -0.251 174.636 174.900 -0.022 0.000 1.350 71 G CA 0.056 45.143 45.100 -0.021 0.000 1.039 71 G HN 0.470 nan 8.290 nan 0.000 0.509 72 N N -0.425 118.256 118.700 -0.032 0.000 2.461 72 N HA 0.550 5.287 4.740 -0.005 0.000 0.284 72 N C -0.941 174.541 175.510 -0.046 0.000 1.049 72 N CA -0.215 52.816 53.050 -0.033 0.000 0.889 72 N CB 1.794 40.261 38.487 -0.035 0.000 1.365 72 N HN 0.745 nan 8.380 nan 0.000 0.499 73 A N 1.942 124.742 122.820 -0.033 0.000 2.602 73 A HA 0.827 5.143 4.320 -0.005 0.000 0.290 73 A C -1.174 176.408 177.584 -0.004 0.000 1.114 73 A CA -0.442 51.569 52.037 -0.043 0.000 0.683 73 A CB 1.700 20.675 19.000 -0.042 0.000 1.281 73 A HN 0.423 nan 8.150 nan 0.000 0.416 74 T N 0.434 114.994 114.554 0.009 0.000 3.012 74 T HA 0.546 4.892 4.350 -0.005 0.000 0.330 74 T C -1.801 173.003 174.700 0.173 0.000 1.321 74 T CA -0.220 61.919 62.100 0.065 0.000 1.067 74 T CB 1.163 70.040 68.868 0.015 0.000 1.235 74 T HN 1.010 nan 8.240 nan 0.000 0.479 75 F N 3.515 123.485 119.950 0.035 0.000 2.467 75 F HA 0.741 5.268 4.527 -0.000 0.000 0.336 75 F C -1.363 174.457 175.800 0.033 0.000 1.123 75 F CA -1.710 56.331 58.000 0.069 0.000 0.964 75 F CB 0.630 39.681 39.000 0.085 0.000 1.136 75 F HN 0.459 nan 8.300 nan 0.000 0.447 76 I N 6.240 126.482 120.570 -0.548 0.000 2.355 76 I HA 0.496 4.663 4.170 -0.005 0.000 0.288 76 I C -0.232 175.373 176.117 -0.853 0.000 0.999 76 I CA -0.880 60.080 61.300 -0.567 0.000 1.163 76 I CB 1.436 39.294 38.000 -0.235 0.000 1.316 76 I HN 0.776 nan 8.210 nan 0.000 0.454 77 A N 6.498 128.856 122.820 -0.770 0.000 2.289 77 A HA 0.584 4.901 4.320 -0.005 0.000 0.298 77 A C -0.606 176.854 177.584 -0.207 0.000 1.208 77 A CA -0.452 51.294 52.037 -0.485 0.000 0.845 77 A CB 1.262 20.075 19.000 -0.312 0.000 1.125 77 A HN 0.526 nan 8.150 nan 0.000 0.517 78 V N 5.148 124.998 119.914 -0.107 0.000 2.407 78 V HA 0.459 4.576 4.120 -0.005 0.000 0.291 78 V C -0.429 175.674 176.094 0.013 0.000 1.018 78 V CA -0.922 61.355 62.300 -0.039 0.000 0.842 78 V CB 1.242 33.039 31.823 -0.043 0.000 0.996 78 V HN 0.917 nan 8.190 nan 0.000 0.426 79 R N 6.130 126.652 120.500 0.036 0.000 2.389 79 R HA 0.423 4.760 4.340 -0.005 0.000 0.295 79 R C -0.709 175.649 176.300 0.096 0.000 1.075 79 R CA -0.116 56.019 56.100 0.059 0.000 1.005 79 R CB 0.931 31.263 30.300 0.053 0.000 0.987 79 R HN 0.749 nan 8.270 nan 0.000 0.452 80 L N 5.776 127.058 121.223 0.098 0.000 2.529 80 L HA 0.294 4.631 4.340 -0.005 0.000 0.246 80 L C -2.058 174.895 176.870 0.138 0.000 1.394 80 L CA -1.527 53.395 54.840 0.137 0.000 0.906 80 L CB 1.584 43.700 42.059 0.094 0.000 1.170 80 L HN 0.283 nan 8.230 nan 0.000 0.501 81 P HA 0.081 nan 4.420 nan 0.000 0.278 81 P C -1.449 175.946 177.300 0.157 0.000 1.258 81 P CA -0.429 62.745 63.100 0.124 0.000 0.811 81 P CB 1.378 33.124 31.700 0.078 0.000 1.063 82 Y N 2.549 122.878 120.300 0.049 0.000 2.385 82 Y HA 0.225 4.772 4.550 -0.005 0.000 0.341 82 Y C 1.263 177.183 175.900 0.032 0.000 0.965 82 Y CA 0.149 58.276 58.100 0.044 0.000 1.180 82 Y CB 0.273 38.755 38.460 0.036 0.000 1.139 82 Y HN 0.577 nan 8.280 nan 0.000 0.502 83 K N 1.831 121.987 120.400 -0.407 0.000 3.238 83 K HA -0.236 4.081 4.320 -0.005 0.000 0.187 83 K C -0.956 175.578 176.600 -0.109 0.000 0.809 83 K CA 1.655 57.763 56.287 -0.298 0.000 0.511 83 K CB -1.630 30.656 32.500 -0.357 0.000 0.762 83 K HN 0.351 nan 8.250 nan 0.000 0.754 84 V N 2.000 121.883 119.914 -0.051 0.000 2.487 84 V HA 0.206 4.323 4.120 -0.005 0.000 0.298 84 V C -0.170 175.946 176.094 0.036 0.000 1.028 84 V CA -0.503 61.794 62.300 -0.005 0.000 0.860 84 V CB 1.377 33.196 31.823 -0.006 0.000 0.991 84 V HN 0.373 nan 8.190 nan 0.000 0.427 85 Q N 3.595 123.422 119.800 0.045 0.000 2.304 85 Q HA 0.206 4.543 4.340 -0.005 0.000 0.260 85 Q C 0.895 176.925 176.000 0.050 0.000 0.965 85 Q CA -0.515 55.325 55.803 0.063 0.000 0.898 85 Q CB 0.924 29.700 28.738 0.063 0.000 1.196 85 Q HN 0.550 nan 8.270 nan 0.000 0.402 86 K N 2.067 122.501 120.400 0.056 0.000 2.057 86 K HA -0.139 4.178 4.320 -0.005 0.000 0.207 86 K C 0.505 177.127 176.600 0.037 0.000 1.049 86 K CA 1.335 57.649 56.287 0.045 0.000 0.931 86 K CB -0.025 32.504 32.500 0.049 0.000 0.714 86 K HN 0.691 nan 8.250 nan 0.000 0.440 87 D N 0.215 120.639 120.400 0.041 0.000 2.722 87 D HA 0.008 4.645 4.640 -0.005 0.000 0.239 87 D C 1.099 177.420 176.300 0.034 0.000 1.249 87 D CA -0.170 53.850 54.000 0.034 0.000 0.830 87 D CB 0.581 41.402 40.800 0.036 0.000 1.025 87 D HN 0.009 nan 8.370 nan 0.000 0.486 88 E N 1.880 122.101 120.200 0.034 0.000 2.097 88 E HA -0.288 4.059 4.350 -0.005 0.000 0.196 88 E C 1.388 178.005 176.600 0.029 0.000 1.000 88 E CA 2.027 58.447 56.400 0.033 0.000 0.804 88 E CB -0.134 29.582 29.700 0.027 0.000 0.740 88 E HN 0.399 nan 8.360 nan 0.000 0.454 89 D N 0.272 120.686 120.400 0.023 0.000 2.133 89 D HA -0.233 4.404 4.640 -0.005 0.000 0.195 89 D C 1.235 177.547 176.300 0.021 0.000 0.997 89 D CA 1.599 55.610 54.000 0.019 0.000 0.840 89 D CB -0.746 40.062 40.800 0.013 0.000 0.947 89 D HN 0.239 nan 8.370 nan 0.000 0.452 90 D N 0.928 121.341 120.400 0.021 0.000 2.144 90 D HA -0.056 4.581 4.640 -0.005 0.000 0.199 90 D C 2.175 178.496 176.300 0.035 0.000 0.984 90 D CA 1.763 55.775 54.000 0.020 0.000 0.834 90 D CB -0.419 40.390 40.800 0.016 0.000 0.955 90 D HN 0.397 nan 8.370 nan 0.000 0.465 91 A N 0.896 123.741 122.820 0.042 0.000 1.898 91 A HA -0.190 4.127 4.320 -0.005 0.000 0.216 91 A C 2.115 179.732 177.584 0.055 0.000 1.181 91 A CA 1.149 53.218 52.037 0.053 0.000 0.620 91 A CB -0.342 18.689 19.000 0.052 0.000 0.819 91 A HN 0.053 nan 8.150 nan 0.000 0.442 92 Q N -0.804 119.022 119.800 0.044 0.000 2.096 92 Q HA -0.169 4.168 4.340 -0.005 0.000 0.204 92 Q C 2.094 178.126 176.000 0.054 0.000 0.982 92 Q CA 1.468 57.297 55.803 0.042 0.000 0.850 92 Q CB -0.700 28.056 28.738 0.031 0.000 0.901 92 Q HN 0.597 nan 8.270 nan 0.000 0.422 93 L N 0.545 121.798 121.223 0.050 0.000 2.046 93 L HA -0.102 4.235 4.340 -0.005 0.000 0.208 93 L C 2.113 179.044 176.870 0.102 0.000 1.077 93 L CA 2.000 56.875 54.840 0.057 0.000 0.747 93 L CB -0.747 41.328 42.059 0.027 0.000 0.896 93 L HN 0.140 nan 8.230 nan 0.000 0.432 94 A N -0.625 122.260 122.820 0.107 0.000 1.877 94 A HA -0.163 4.154 4.320 -0.005 0.000 0.216 94 A C 2.259 179.958 177.584 0.193 0.000 1.186 94 A CA 1.865 54.007 52.037 0.174 0.000 0.620 94 A CB -0.898 18.186 19.000 0.140 0.000 0.822 94 A HN 0.473 nan 8.150 nan 0.000 0.443 95 L N -0.884 120.413 121.223 0.123 0.000 2.079 95 L HA -0.269 4.068 4.340 -0.005 0.000 0.210 95 L C 2.811 179.736 176.870 0.090 0.000 1.081 95 L CA 1.625 56.521 54.840 0.092 0.000 0.752 95 L CB -0.538 41.555 42.059 0.057 0.000 0.896 95 L HN 0.510 nan 8.230 nan 0.000 0.433 96 Q N -1.282 118.581 119.800 0.105 0.000 2.291 96 Q HA -0.197 4.140 4.340 -0.005 0.000 0.205 96 Q C 1.923 178.013 176.000 0.149 0.000 0.970 96 Q CA 1.249 57.113 55.803 0.101 0.000 0.876 96 Q CB 0.009 28.800 28.738 0.089 0.000 0.935 96 Q HN 0.449 nan 8.270 nan 0.000 0.455 97 F N 0.150 120.124 119.950 0.040 0.000 2.317 97 F HA 0.050 4.575 4.527 -0.003 0.000 0.293 97 F C 1.559 177.390 175.800 0.052 0.000 1.085 97 F CA 0.606 58.631 58.000 0.042 0.000 1.390 97 F CB 0.025 39.051 39.000 0.043 0.000 1.077 97 F HN -0.085 nan 8.300 nan 0.000 0.517 98 I N 0.128 120.582 120.570 -0.194 0.000 2.252 98 I HA -0.243 3.924 4.170 -0.005 0.000 0.245 98 I C 0.821 176.856 176.117 -0.137 0.000 1.102 98 I CA 1.010 62.164 61.300 -0.243 0.000 1.385 98 I CB -0.516 37.508 38.000 0.041 0.000 1.064 98 I HN 0.117 nan 8.210 nan 0.000 0.414 99 Q N 0.133 119.908 119.800 -0.043 0.000 2.451 99 Q HA -0.177 4.160 4.340 -0.005 0.000 0.305 99 Q C 0.123 176.143 176.000 0.034 0.000 1.345 99 Q CA 0.674 56.470 55.803 -0.012 0.000 0.854 99 Q CB -1.647 27.066 28.738 -0.042 0.000 1.162 99 Q HN 0.575 nan 8.270 nan 0.000 0.440 100 A N 0.291 123.159 122.820 0.081 0.000 2.483 100 A HA 0.109 4.426 4.320 -0.005 0.000 0.238 100 A C 1.258 178.870 177.584 0.047 0.000 1.070 100 A CA 0.258 52.384 52.037 0.149 0.000 0.770 100 A CB 0.397 19.389 19.000 -0.014 0.000 1.008 100 A HN 0.263 nan 8.150 nan 0.000 0.497 101 D N 0.387 120.833 120.400 0.077 0.000 2.126 101 D HA -0.130 4.507 4.640 -0.005 0.000 0.190 101 D C 0.632 176.915 176.300 -0.028 0.000 1.001 101 D CA 1.791 55.808 54.000 0.028 0.000 0.841 101 D CB 0.097 40.926 40.800 0.049 0.000 0.949 101 D HN 0.747 nan 8.370 nan 0.000 0.446 102 Q N -1.148 118.598 119.800 -0.090 0.000 2.484 102 Q HA 0.565 4.902 4.340 -0.005 0.000 0.285 102 Q C -0.891 175.013 176.000 -0.160 0.000 1.097 102 Q CA -0.778 54.965 55.803 -0.100 0.000 0.802 102 Q CB 2.854 31.538 28.738 -0.089 0.000 1.444 102 Q HN 0.070 nan 8.270 nan 0.000 0.429 103 S N -0.779 114.855 115.700 -0.109 0.000 2.537 103 S HA 0.828 5.295 4.470 -0.005 0.000 0.270 103 S C -0.929 173.637 174.600 -0.056 0.000 1.142 103 S CA -0.723 57.412 58.200 -0.107 0.000 0.870 103 S CB 1.397 64.550 63.200 -0.078 0.000 1.112 103 S HN 0.717 nan 8.310 nan 0.000 0.466 104 V N -1.492 118.399 119.914 -0.038 0.000 3.114 104 V HA 1.034 5.151 4.120 -0.005 0.000 0.308 104 V C -0.358 175.759 176.094 0.038 0.000 1.168 104 V CA -0.870 61.433 62.300 0.006 0.000 1.015 104 V CB 1.229 33.067 31.823 0.025 0.000 1.050 104 V HN 1.712 nan 8.190 nan 0.000 0.433 105 A N 2.224 125.077 122.820 0.055 0.000 2.304 105 A HA 0.873 5.190 4.320 -0.005 0.000 0.314 105 A C -1.326 176.331 177.584 0.121 0.000 1.187 105 A CA -0.333 51.748 52.037 0.072 0.000 0.810 105 A CB 0.896 19.913 19.000 0.029 0.000 1.183 105 A HN 1.396 nan 8.150 nan 0.000 0.487 106 F N 2.920 122.868 119.950 -0.002 0.000 2.513 106 F HA 0.373 4.894 4.527 -0.010 0.000 0.358 106 F C -0.391 175.414 175.800 0.009 0.000 1.118 106 F CA -1.030 56.972 58.000 0.002 0.000 1.037 106 F CB 1.233 40.237 39.000 0.006 0.000 1.276 106 F HN 0.595 nan 8.300 nan 0.000 0.446 107 D N 5.696 126.039 120.400 -0.095 0.000 2.358 107 D HA 0.084 4.721 4.640 -0.005 0.000 0.258 107 D C 1.254 177.575 176.300 0.035 0.000 1.223 107 D CA 0.094 54.074 54.000 -0.032 0.000 0.886 107 D CB 0.654 41.376 40.800 -0.129 0.000 1.120 107 D HN 0.611 nan 8.370 nan 0.000 0.482 108 I N 1.518 122.220 120.570 0.220 0.000 3.578 108 I HA 0.176 4.343 4.170 -0.005 0.000 0.295 108 I C 1.815 178.060 176.117 0.213 0.000 1.280 108 I CA -0.158 61.326 61.300 0.307 0.000 1.347 108 I CB -0.032 38.155 38.000 0.312 0.000 1.051 108 I HN 0.289 nan 8.210 nan 0.000 0.460 109 A N 2.653 125.496 122.820 0.038 0.000 1.869 109 A HA -0.292 4.025 4.320 -0.005 0.000 0.218 109 A C 2.654 180.258 177.584 0.033 0.000 1.203 109 A CA 3.119 55.087 52.037 -0.115 0.000 0.638 109 A CB -1.305 17.416 19.000 -0.466 0.000 0.831 109 A HN 0.670 nan 8.150 nan 0.000 0.450 110 S N -1.009 114.685 115.700 -0.010 0.000 2.365 110 S HA -0.219 4.248 4.470 -0.005 0.000 0.225 110 S C 1.864 176.517 174.600 0.089 0.000 1.039 110 S CA 2.296 60.508 58.200 0.020 0.000 1.033 110 S CB -1.431 61.756 63.200 -0.022 0.000 0.887 110 S HN 0.548 nan 8.310 nan 0.000 0.447 111 T N 1.909 116.541 114.554 0.129 0.000 2.737 111 T HA 0.033 4.380 4.350 -0.005 0.000 0.265 111 T C 1.960 176.778 174.700 0.196 0.000 1.038 111 T CA 1.302 63.502 62.100 0.166 0.000 1.144 111 T CB -0.618 68.371 68.868 0.201 0.000 0.866 111 T HN 0.273 nan 8.240 nan 0.000 0.434 112 V N 2.289 122.334 119.914 0.219 0.000 2.295 112 V HA -0.180 3.937 4.120 -0.005 0.000 0.246 112 V C 2.353 178.612 176.094 0.276 0.000 1.049 112 V CA 1.822 64.268 62.300 0.243 0.000 1.024 112 V CB -0.550 31.445 31.823 0.286 0.000 0.648 112 V HN 0.451 nan 8.190 nan 0.000 0.447 113 D N 0.281 120.834 120.400 0.256 0.000 2.178 113 D HA -0.118 4.519 4.640 -0.005 0.000 0.201 113 D C 2.205 178.601 176.300 0.159 0.000 0.980 113 D CA 1.516 55.637 54.000 0.202 0.000 0.842 113 D CB -0.292 40.600 40.800 0.153 0.000 0.948 113 D HN 0.456 nan 8.370 nan 0.000 0.472 114 A N 0.537 123.451 122.820 0.156 0.000 1.940 114 A HA -0.188 4.129 4.320 -0.005 0.000 0.219 114 A C 2.075 179.747 177.584 0.146 0.000 1.176 114 A CA 1.013 53.126 52.037 0.127 0.000 0.631 114 A CB -0.916 18.159 19.000 0.125 0.000 0.814 114 A HN 0.245 nan 8.150 nan 0.000 0.446 115 F N 1.135 121.134 119.950 0.081 0.000 2.084 115 F HA -0.121 4.403 4.527 -0.005 0.000 0.296 115 F C 2.615 178.480 175.800 0.109 0.000 1.111 115 F CA 1.872 59.925 58.000 0.088 0.000 1.224 115 F CB -0.422 38.621 39.000 0.073 0.000 0.991 115 F HN 0.197 nan 8.300 nan 0.000 0.471 116 S N 0.835 116.634 115.700 0.164 0.000 2.359 116 S HA -0.228 4.239 4.470 -0.005 0.000 0.224 116 S C 1.718 176.330 174.600 0.020 0.000 1.035 116 S CA 1.517 59.763 58.200 0.078 0.000 1.018 116 S CB -0.616 62.662 63.200 0.130 0.000 0.876 116 S HN 0.454 nan 8.310 nan 0.000 0.448 117 N N 0.990 119.709 118.700 0.033 0.000 2.272 117 N HA -0.124 4.613 4.740 -0.005 0.000 0.185 117 N C 1.833 177.327 175.510 -0.026 0.000 1.014 117 N CA 0.977 54.038 53.050 0.018 0.000 0.870 117 N CB -0.373 38.131 38.487 0.029 0.000 0.975 117 N HN 0.413 nan 8.380 nan 0.000 0.433 118 Q N -0.257 119.494 119.800 -0.081 0.000 2.137 118 Q HA -0.047 4.290 4.340 -0.005 0.000 0.198 118 Q C 1.875 177.768 176.000 -0.179 0.000 0.960 118 Q CA 0.985 56.710 55.803 -0.130 0.000 0.847 118 Q CB -0.384 28.256 28.738 -0.163 0.000 0.915 118 Q HN 0.418 nan 8.270 nan 0.000 0.448 119 Y N 1.319 121.387 120.300 -0.386 0.000 2.070 119 Y HA -0.239 4.308 4.550 -0.005 0.000 0.279 119 Y C 1.848 177.655 175.900 -0.155 0.000 1.134 119 Y CA 2.474 60.378 58.100 -0.327 0.000 1.113 119 Y CB -0.130 38.110 38.460 -0.368 0.000 0.981 119 Y HN 0.242 nan 8.280 nan 0.000 0.487 120 E N -0.041 120.232 120.200 0.120 0.000 2.114 120 E HA -0.329 4.018 4.350 -0.005 0.000 0.199 120 E C 2.053 178.635 176.600 -0.031 0.000 1.008 120 E CA 1.464 57.907 56.400 0.071 0.000 0.810 120 E CB -0.571 29.178 29.700 0.082 0.000 0.739 120 E HN 0.651 nan 8.360 nan 0.000 0.456 121 N N 0.774 119.443 118.700 -0.051 0.000 2.058 121 N HA -0.149 4.587 4.740 -0.005 0.000 0.191 121 N C 1.911 177.364 175.510 -0.095 0.000 1.037 121 N CA 0.864 53.878 53.050 -0.060 0.000 0.848 121 N CB 0.058 38.513 38.487 -0.053 0.000 1.021 121 N HN 0.117 nan 8.380 nan 0.000 0.422 122 L N 0.275 121.408 121.223 -0.150 0.000 2.270 122 L HA 0.054 4.391 4.340 -0.005 0.000 0.210 122 L C 1.213 177.955 176.870 -0.214 0.000 1.104 122 L CA 0.388 55.127 54.840 -0.168 0.000 0.804 122 L CB 0.088 42.040 42.059 -0.179 0.000 0.937 122 L HN 0.203 nan 8.230 nan 0.000 0.450 123 L N -0.692 120.342 121.223 -0.315 0.000 2.965 123 L HA 0.158 4.495 4.340 -0.005 0.000 0.254 123 L C -0.279 176.489 176.870 -0.170 0.000 1.220 123 L CA -0.274 54.370 54.840 -0.327 0.000 1.023 123 L CB 0.053 41.696 42.059 -0.693 0.000 1.355 123 L HN 0.056 nan 8.230 nan 0.000 0.545 124 D N 2.607 122.942 120.400 -0.109 0.000 2.813 124 D HA -0.240 4.397 4.640 -0.005 0.000 0.218 124 D C 0.432 176.726 176.300 -0.009 0.000 1.240 124 D CA 1.245 55.217 54.000 -0.046 0.000 0.644 124 D CB -0.576 40.201 40.800 -0.038 0.000 0.966 124 D HN 0.787 nan 8.370 nan 0.000 0.398 125 E N -2.791 117.422 120.200 0.022 0.000 2.422 125 E HA 0.522 4.869 4.350 -0.005 0.000 0.280 125 E C -1.585 175.115 176.600 0.166 0.000 1.091 125 E CA -1.039 55.414 56.400 0.088 0.000 0.849 125 E CB 1.211 30.979 29.700 0.113 0.000 1.353 125 E HN -0.065 nan 8.360 nan 0.000 0.449 126 S N 0.770 116.564 115.700 0.157 0.000 2.536 126 S HA 0.506 4.973 4.470 -0.005 0.000 0.298 126 S C -0.468 174.193 174.600 0.103 0.000 1.083 126 S CA -0.818 57.473 58.200 0.150 0.000 0.995 126 S CB 0.773 64.023 63.200 0.084 0.000 1.058 126 S HN 0.476 nan 8.310 nan 0.000 0.488 127 L N 4.083 125.313 121.223 0.010 0.000 2.499 127 L HA 0.189 4.526 4.340 -0.005 0.000 0.273 127 L C 1.310 178.161 176.870 -0.032 0.000 1.195 127 L CA -0.300 54.463 54.840 -0.128 0.000 0.882 127 L CB 0.339 42.283 42.059 -0.192 0.000 1.133 127 L HN 0.835 nan 8.230 nan 0.000 0.483 128 T N -1.910 112.635 114.554 -0.014 0.000 2.802 128 T HA -0.022 4.325 4.350 -0.005 0.000 0.305 128 T C 0.863 175.577 174.700 0.022 0.000 1.053 128 T CA -0.599 61.520 62.100 0.031 0.000 1.058 128 T CB 1.055 69.966 68.868 0.072 0.000 0.988 128 T HN 0.624 nan 8.240 nan 0.000 0.539 129 D N -0.211 120.215 120.400 0.043 0.000 2.149 129 D HA -0.108 4.529 4.640 -0.005 0.000 0.198 129 D C 1.414 177.732 176.300 0.030 0.000 0.990 129 D CA 0.952 54.967 54.000 0.026 0.000 0.839 129 D CB -0.377 40.451 40.800 0.046 0.000 0.948 129 D HN 0.599 nan 8.370 nan 0.000 0.460 130 F N 1.060 120.981 119.950 -0.048 0.000 2.113 130 F HA -0.114 4.410 4.527 -0.004 0.000 0.297 130 F C 1.976 177.733 175.800 -0.072 0.000 1.103 130 F CA 1.224 59.190 58.000 -0.056 0.000 1.248 130 F CB -0.301 38.674 39.000 -0.043 0.000 0.999 130 F HN -0.072 nan 8.300 nan 0.000 0.475 131 N N 0.649 119.278 118.700 -0.118 0.000 2.270 131 N HA -0.166 4.571 4.740 -0.005 0.000 0.181 131 N C 1.893 177.263 175.510 -0.234 0.000 1.016 131 N CA 1.062 53.983 53.050 -0.214 0.000 0.870 131 N CB -0.466 37.969 38.487 -0.086 0.000 0.979 131 N HN 0.394 nan 8.380 nan 0.000 0.431 132 K N 0.842 121.137 120.400 -0.174 0.000 2.057 132 K HA -0.063 4.254 4.320 -0.005 0.000 0.206 132 K C 1.995 178.458 176.600 -0.228 0.000 1.050 132 K CA 1.344 57.538 56.287 -0.155 0.000 0.935 132 K CB -0.324 32.106 32.500 -0.117 0.000 0.715 132 K HN 0.112 nan 8.250 nan 0.000 0.439 133 G N 1.246 109.884 108.800 -0.271 0.000 2.440 133 G HA2 -0.268 3.688 3.960 -0.005 0.000 0.218 133 G HA3 -0.268 3.688 3.960 -0.005 0.000 0.218 133 G C 1.327 176.033 174.900 -0.324 0.000 1.154 133 G CA 0.797 45.718 45.100 -0.298 0.000 0.767 133 G HN 0.315 nan 8.290 nan 0.000 0.552 134 N N 0.284 118.732 118.700 -0.420 0.000 2.309 134 N HA -0.077 4.659 4.740 -0.005 0.000 0.182 134 N C 2.297 177.659 175.510 -0.247 0.000 1.018 134 N CA 0.856 53.688 53.050 -0.363 0.000 0.876 134 N CB -0.206 38.025 38.487 -0.427 0.000 0.972 134 N HN 0.209 nan 8.380 nan 0.000 0.434 135 V N 1.554 121.323 119.914 -0.241 0.000 2.427 135 V HA -0.190 3.927 4.120 -0.005 0.000 0.248 135 V C 2.098 178.089 176.094 -0.172 0.000 1.051 135 V CA 1.435 63.592 62.300 -0.238 0.000 1.048 135 V CB -0.309 31.372 31.823 -0.237 0.000 0.666 135 V HN 0.301 nan 8.190 nan 0.000 0.456 136 K N 0.574 120.879 120.400 -0.157 0.000 2.025 136 K HA -0.084 4.233 4.320 -0.005 0.000 0.207 136 K C 2.365 178.925 176.600 -0.067 0.000 1.049 136 K CA 1.449 57.678 56.287 -0.095 0.000 0.933 136 K CB -0.477 31.934 32.500 -0.148 0.000 0.714 136 K HN 0.441 nan 8.250 nan 0.000 0.438 137 A N 1.718 124.478 122.820 -0.099 0.000 1.908 137 A HA -0.195 4.122 4.320 -0.005 0.000 0.218 137 A C 2.087 179.644 177.584 -0.046 0.000 1.181 137 A CA 1.516 53.512 52.037 -0.067 0.000 0.627 137 A CB -0.416 18.526 19.000 -0.097 0.000 0.818 137 A HN 0.207 nan 8.150 nan 0.000 0.445 138 R N -0.886 119.571 120.500 -0.072 0.000 2.148 138 R HA 0.049 4.386 4.340 -0.005 0.000 0.223 138 R C 1.704 177.970 176.300 -0.055 0.000 1.088 138 R CA 0.952 57.018 56.100 -0.057 0.000 0.985 138 R CB -0.161 30.085 30.300 -0.090 0.000 0.880 138 R HN 0.425 nan 8.270 nan 0.000 0.451 139 I N 0.601 121.136 120.570 -0.059 0.000 2.617 139 I HA -0.144 4.023 4.170 -0.005 0.000 0.256 139 I C 2.036 178.139 176.117 -0.024 0.000 1.167 139 I CA 1.158 62.438 61.300 -0.032 0.000 1.469 139 I CB -0.659 37.346 38.000 0.009 0.000 1.098 139 I HN 0.143 nan 8.210 nan 0.000 0.436 140 R N -0.012 120.481 120.500 -0.011 0.000 2.096 140 R HA -0.157 4.180 4.340 -0.005 0.000 0.235 140 R C 2.193 178.488 176.300 -0.009 0.000 1.127 140 R CA 1.144 57.236 56.100 -0.012 0.000 0.968 140 R CB -0.292 30.015 30.300 0.012 0.000 0.861 140 R HN 0.317 nan 8.270 nan 0.000 0.440 141 M N 0.935 120.550 119.600 0.025 0.000 2.132 141 M HA -0.116 4.361 4.480 -0.005 0.000 0.263 141 M C 2.004 178.374 176.300 0.116 0.000 1.065 141 M CA 1.593 56.953 55.300 0.101 0.000 1.122 141 M CB -0.149 32.502 32.600 0.085 0.000 1.365 141 M HN -0.046 nan 8.290 nan 0.000 0.411 142 V N 0.968 120.894 119.914 0.020 0.000 2.282 142 V HA -0.306 3.811 4.120 -0.005 0.000 0.249 142 V C 2.400 178.476 176.094 -0.031 0.000 1.057 142 V CA 2.469 64.770 62.300 0.002 0.000 1.032 142 V CB -1.521 30.283 31.823 -0.032 0.000 0.645 142 V HN 0.546 nan 8.190 nan 0.000 0.447 143 T N -0.695 113.767 114.554 -0.152 0.000 2.708 143 T HA -0.276 4.071 4.350 -0.005 0.000 0.266 143 T C 1.933 176.500 174.700 -0.221 0.000 1.037 143 T CA 1.817 63.702 62.100 -0.357 0.000 1.146 143 T CB -0.291 68.157 68.868 -0.701 0.000 0.865 143 T HN 0.546 nan 8.240 nan 0.000 0.435 144 Q N -0.322 119.409 119.800 -0.115 0.000 2.050 144 Q HA -0.100 4.237 4.340 -0.005 0.000 0.202 144 Q C 2.076 178.000 176.000 -0.127 0.000 0.980 144 Q CA 1.569 57.310 55.803 -0.103 0.000 0.840 144 Q CB -0.333 28.366 28.738 -0.065 0.000 0.898 144 Q HN 0.571 nan 8.270 nan 0.000 0.424 145 Y N 0.060 120.326 120.300 -0.057 0.000 2.333 145 Y HA -0.205 4.343 4.550 -0.003 0.000 0.290 145 Y C 2.209 178.083 175.900 -0.043 0.000 1.144 145 Y CA 0.960 59.039 58.100 -0.035 0.000 1.228 145 Y CB -0.241 38.202 38.460 -0.029 0.000 0.985 145 Y HN 0.169 nan 8.280 nan 0.000 0.542 146 A N 0.084 122.928 122.820 0.040 0.000 1.854 146 A HA -0.124 4.192 4.320 -0.005 0.000 0.214 146 A C 2.188 179.758 177.584 -0.024 0.000 1.192 146 A CA 1.565 53.604 52.037 0.005 0.000 0.611 146 A CB -0.922 18.058 19.000 -0.034 0.000 0.832 146 A HN 0.417 nan 8.150 nan 0.000 0.442 147 I N -0.066 120.466 120.570 -0.064 0.000 2.286 147 I HA -0.207 3.960 4.170 -0.005 0.000 0.248 147 I C 2.649 178.729 176.117 -0.062 0.000 1.115 147 I CA 1.141 62.406 61.300 -0.059 0.000 1.392 147 I CB -0.643 37.310 38.000 -0.079 0.000 1.065 147 I HN 0.405 nan 8.210 nan 0.000 0.418 148 G N 0.503 109.247 108.800 -0.094 0.000 2.422 148 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.218 148 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.218 148 G C 1.701 176.563 174.900 -0.063 0.000 1.146 148 G CA 0.810 45.845 45.100 -0.109 0.000 0.769 148 G HN 0.501 nan 8.290 nan 0.000 0.547 149 G N -0.363 108.421 108.800 -0.027 0.000 2.403 149 G HA2 -0.075 3.882 3.960 -0.005 0.000 0.216 149 G HA3 -0.075 3.882 3.960 -0.005 0.000 0.216 149 G C 1.818 176.714 174.900 -0.005 0.000 1.154 149 G CA 0.682 45.784 45.100 0.003 0.000 0.784 149 G HN 0.348 nan 8.290 nan 0.000 0.538 150 Q N 0.340 120.134 119.800 -0.009 0.000 2.123 150 Q HA 0.043 4.380 4.340 -0.005 0.000 0.199 150 Q C 1.942 177.932 176.000 -0.017 0.000 0.966 150 Q CA 0.906 56.705 55.803 -0.008 0.000 0.845 150 Q CB -0.041 28.696 28.738 -0.002 0.000 0.907 150 Q HN 0.402 nan 8.270 nan 0.000 0.439 151 K N -0.711 119.673 120.400 -0.028 0.000 2.358 151 K HA 0.169 4.486 4.320 -0.005 0.000 0.197 151 K C 0.421 176.994 176.600 -0.046 0.000 1.025 151 K CA 0.428 56.695 56.287 -0.034 0.000 1.104 151 K CB 1.012 33.490 32.500 -0.038 0.000 0.855 151 K HN 0.292 nan 8.250 nan 0.000 0.531 152 G N 2.315 111.088 108.800 -0.046 0.000 2.221 152 G HA2 -0.251 3.705 3.960 -0.005 0.000 0.265 152 G HA3 -0.251 3.705 3.960 -0.005 0.000 0.265 152 G C -0.084 174.765 174.900 -0.084 0.000 1.041 152 G CA 0.083 45.148 45.100 -0.057 0.000 0.807 152 G HN 0.163 nan 8.290 nan 0.000 0.502 153 L N -0.580 120.592 121.223 -0.086 0.000 2.344 153 L HA 0.649 4.986 4.340 -0.005 0.000 0.272 153 L C 1.086 177.895 176.870 -0.102 0.000 1.035 153 L CA -1.192 53.585 54.840 -0.106 0.000 0.807 153 L CB 1.355 43.374 42.059 -0.066 0.000 1.237 153 L HN 0.008 nan 8.230 nan 0.000 0.442 154 L N 1.895 123.066 121.223 -0.087 0.000 2.395 154 L HA 0.338 4.675 4.340 -0.005 0.000 0.269 154 L C -0.317 176.569 176.870 0.026 0.000 1.133 154 L CA -0.738 54.103 54.840 0.002 0.000 0.812 154 L CB 1.600 43.730 42.059 0.119 0.000 1.125 154 L HN 0.269 nan 8.230 nan 0.000 0.452 155 V N 4.141 123.991 119.914 -0.107 0.000 2.348 155 V HA 0.264 4.380 4.120 -0.005 0.000 0.270 155 V C 0.464 176.554 176.094 -0.006 0.000 1.037 155 V CA -0.305 61.900 62.300 -0.159 0.000 0.872 155 V CB 0.962 32.456 31.823 -0.549 0.000 1.002 155 V HN 0.454 nan 8.190 nan 0.000 0.464 156 I N 4.135 124.728 120.570 0.038 0.000 2.529 156 I HA 0.410 4.577 4.170 -0.005 0.000 0.284 156 I C 1.052 177.167 176.117 -0.004 0.000 1.082 156 I CA 0.375 61.670 61.300 -0.010 0.000 1.406 156 I CB 1.087 39.042 38.000 -0.075 0.000 1.405 156 I HN 0.688 nan 8.210 nan 0.000 0.548 157 G N 2.236 111.025 108.800 -0.019 0.000 2.416 157 G HA2 0.444 4.401 3.960 -0.005 0.000 0.329 157 G HA3 0.444 4.401 3.960 -0.005 0.000 0.329 157 G C 0.341 175.226 174.900 -0.025 0.000 1.173 157 G CA -0.379 44.707 45.100 -0.024 0.000 0.929 157 G HN 0.673 nan 8.290 nan 0.000 0.475 158 T N -1.107 113.441 114.554 -0.011 0.000 3.186 158 T HA 0.161 4.508 4.350 -0.005 0.000 0.257 158 T C 0.353 175.089 174.700 0.060 0.000 1.029 158 T CA -0.284 61.838 62.100 0.037 0.000 0.916 158 T CB -0.045 68.868 68.868 0.074 0.000 1.041 158 T HN 0.451 nan 8.240 nan 0.000 0.562 159 D N 2.808 123.174 120.400 -0.056 0.000 2.423 159 D HA 0.118 4.755 4.640 -0.005 0.000 0.238 159 D C 0.488 176.775 176.300 -0.021 0.000 1.142 159 D CA 0.130 54.046 54.000 -0.140 0.000 0.884 159 D CB 0.469 41.099 40.800 -0.284 0.000 1.199 159 D HN 0.636 nan 8.370 nan 0.000 0.438 160 H N 0.439 119.525 119.070 0.027 0.000 2.943 160 H HA 0.532 5.085 4.556 -0.006 0.000 0.323 160 H C 0.282 175.662 175.328 0.086 0.000 1.296 160 H CA -0.567 55.505 56.048 0.041 0.000 1.155 160 H CB 0.820 30.606 29.762 0.039 0.000 1.882 160 H HN 0.372 nan 8.280 nan 0.000 0.553 161 A N 0.608 123.579 122.820 0.251 0.000 1.883 161 A HA -0.086 4.231 4.320 -0.005 0.000 0.217 161 A C 2.347 180.062 177.584 0.219 0.000 1.186 161 A CA 2.500 54.652 52.037 0.191 0.000 0.624 161 A CB -1.319 17.777 19.000 0.160 0.000 0.822 161 A HN 0.820 nan 8.150 nan 0.000 0.444 162 A N -1.067 121.987 122.820 0.391 0.000 2.070 162 A HA -0.128 4.189 4.320 -0.005 0.000 0.220 162 A C 1.937 179.682 177.584 0.268 0.000 1.159 162 A CA 1.764 54.031 52.037 0.384 0.000 0.656 162 A CB -0.335 19.014 19.000 0.582 0.000 0.800 162 A HN 0.671 nan 8.150 nan 0.000 0.453 163 E N -1.224 118.989 120.200 0.023 0.000 2.307 163 E HA 0.232 4.579 4.350 -0.005 0.000 0.195 163 E C 1.984 178.679 176.600 0.159 0.000 0.975 163 E CA 0.506 56.926 56.400 0.032 0.000 0.878 163 E CB 0.042 29.545 29.700 -0.328 0.000 0.845 163 E HN 0.541 nan 8.360 nan 0.000 0.488 164 A N 0.568 123.457 122.820 0.116 0.000 1.898 164 A HA -0.051 4.266 4.320 -0.005 0.000 0.214 164 A C 2.204 179.908 177.584 0.200 0.000 1.183 164 A CA 0.716 52.871 52.037 0.197 0.000 0.622 164 A CB -0.576 18.508 19.000 0.139 0.000 0.824 164 A HN 0.223 nan 8.150 nan 0.000 0.444 165 V N 1.044 121.082 119.914 0.207 0.000 2.688 165 V HA -0.171 3.946 4.120 -0.005 0.000 0.256 165 V C 2.323 178.550 176.094 0.221 0.000 1.084 165 V CA 2.715 65.188 62.300 0.288 0.000 1.103 165 V CB -0.563 31.358 31.823 0.165 0.000 0.688 165 V HN 0.816 nan 8.190 nan 0.000 0.480 166 T N -3.793 110.826 114.554 0.108 0.000 3.054 166 T HA 0.328 4.674 4.350 -0.005 0.000 0.255 166 T C 1.382 176.086 174.700 0.005 0.000 1.035 166 T CA 0.623 62.749 62.100 0.043 0.000 0.941 166 T CB 0.455 69.318 68.868 -0.008 0.000 1.026 166 T HN 1.267 nan 8.240 nan 0.000 0.533 167 G N 1.672 110.461 108.800 -0.019 0.000 2.323 167 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.292 167 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.292 167 G C -0.208 174.444 174.900 -0.413 0.000 1.040 167 G CA -0.090 44.820 45.100 -0.318 0.000 0.942 167 G HN 0.579 nan 8.290 nan 0.000 0.506 168 F N 1.811 121.649 119.950 -0.187 0.000 2.605 168 F HA 0.582 5.106 4.527 -0.005 0.000 0.352 168 F C 0.466 176.299 175.800 0.055 0.000 1.236 168 F CA -1.176 56.771 58.000 -0.088 0.000 1.267 168 F CB -0.654 38.361 39.000 0.026 0.000 1.632 168 F HN 0.385 nan 8.300 nan 0.000 0.639 169 F N -0.497 119.316 119.950 -0.229 0.000 2.799 169 F HA 0.431 4.956 4.527 -0.005 0.000 0.316 169 F C -1.200 174.462 175.800 -0.230 0.000 1.155 169 F CA -1.461 56.403 58.000 -0.226 0.000 0.916 169 F CB 0.296 39.214 39.000 -0.137 0.000 1.294 169 F HN -0.278 nan 8.300 nan 0.000 0.447 170 T N 1.893 116.488 114.554 0.069 0.000 2.780 170 T HA 0.229 4.576 4.350 -0.005 0.000 0.294 170 T C -0.299 174.439 174.700 0.062 0.000 0.949 170 T CA -0.566 61.508 62.100 -0.045 0.000 1.074 170 T CB 0.714 69.529 68.868 -0.089 0.000 0.910 170 T HN 0.787 nan 8.240 nan 0.000 0.501 171 K N 3.322 123.645 120.400 -0.128 0.000 2.453 171 K HA 0.030 4.347 4.320 -0.005 0.000 0.280 171 K C -0.221 176.204 176.600 -0.292 0.000 1.045 171 K CA 0.150 56.233 56.287 -0.338 0.000 1.059 171 K CB -0.437 31.719 32.500 -0.574 0.000 0.901 171 K HN 0.770 nan 8.250 nan 0.000 0.475 172 F N 1.021 121.003 119.950 0.055 0.000 2.953 172 F HA -0.308 4.215 4.527 -0.006 0.000 0.292 172 F C 0.977 176.759 175.800 -0.029 0.000 0.747 172 F CA 0.094 58.087 58.000 -0.012 0.000 1.222 172 F CB -1.691 37.292 39.000 -0.029 0.000 1.457 172 F HN 0.808 nan 8.300 nan 0.000 0.383 173 G N 0.804 109.669 108.800 0.108 0.000 2.754 173 G HA2 0.088 4.045 3.960 -0.005 0.000 0.210 173 G HA3 0.088 4.045 3.960 -0.005 0.000 0.210 173 G C 0.924 175.855 174.900 0.052 0.000 2.092 173 G CA 0.527 45.657 45.100 0.051 0.000 0.766 173 G HN 0.293 nan 8.290 nan 0.000 0.745 174 D N 0.685 121.107 120.400 0.038 0.000 2.347 174 D HA 0.053 4.690 4.640 -0.005 0.000 0.213 174 D C 2.066 178.331 176.300 -0.058 0.000 0.985 174 D CA 0.871 54.880 54.000 0.015 0.000 0.879 174 D CB -0.397 40.413 40.800 0.018 0.000 0.919 174 D HN 0.383 nan 8.370 nan 0.000 0.526 175 G N 0.541 109.305 108.800 -0.060 0.000 2.572 175 G HA2 0.086 4.043 3.960 -0.005 0.000 0.216 175 G HA3 0.086 4.043 3.960 -0.005 0.000 0.216 175 G C 0.948 175.766 174.900 -0.135 0.000 1.133 175 G CA 0.273 45.179 45.100 -0.324 0.000 0.791 175 G HN 0.426 nan 8.290 nan 0.000 0.538 176 G N -0.112 108.706 108.800 0.031 0.000 2.320 176 G HA2 0.680 4.636 3.960 -0.005 0.000 0.300 176 G HA3 0.680 4.636 3.960 -0.005 0.000 0.300 176 G C -0.426 174.575 174.900 0.168 0.000 1.126 176 G CA 0.584 45.748 45.100 0.108 0.000 0.896 176 G HN 0.789 nan 8.290 nan 0.000 0.436 177 A N 2.378 125.305 122.820 0.179 0.000 2.515 177 A HA 0.617 4.934 4.320 -0.005 0.000 0.292 177 A C 0.033 177.727 177.584 0.184 0.000 1.065 177 A CA -0.487 51.697 52.037 0.246 0.000 0.641 177 A CB 0.548 19.606 19.000 0.098 0.000 1.306 177 A HN 0.420 nan 8.150 nan 0.000 0.441 178 D N -0.798 119.687 120.400 0.143 0.000 2.324 178 D HA 0.223 4.860 4.640 -0.005 0.000 0.212 178 D C -0.193 176.050 176.300 -0.095 0.000 0.984 178 D CA 0.992 55.038 54.000 0.077 0.000 0.885 178 D CB 0.427 41.303 40.800 0.128 0.000 0.996 178 D HN 0.197 nan 8.370 nan 0.000 0.505 179 L N 0.838 122.011 121.223 -0.084 0.000 2.410 179 L HA 0.375 4.712 4.340 -0.005 0.000 0.270 179 L C -1.401 175.468 176.870 -0.002 0.000 0.983 179 L CA -0.479 54.287 54.840 -0.123 0.000 0.822 179 L CB 2.192 44.134 42.059 -0.195 0.000 1.285 179 L HN -0.180 nan 8.230 nan 0.000 0.409 180 L N 7.159 128.443 121.223 0.101 0.000 2.387 180 L HA 0.408 4.745 4.340 -0.005 0.000 0.259 180 L C -1.535 175.378 176.870 0.073 0.000 1.050 180 L CA -1.149 53.711 54.840 0.034 0.000 0.922 180 L CB 1.307 43.333 42.059 -0.055 0.000 1.280 180 L HN 0.489 nan 8.230 nan 0.000 0.449 181 P HA -0.062 nan 4.420 nan 0.000 0.233 181 P C 0.965 178.264 177.300 -0.002 0.000 1.167 181 P CA 0.808 63.969 63.100 0.102 0.000 0.770 181 P CB 0.529 32.238 31.700 0.016 0.000 0.837 182 L N -1.121 120.097 121.223 -0.007 0.000 2.693 182 L HA 0.177 4.514 4.340 -0.005 0.000 0.235 182 L C 0.523 177.405 176.870 0.021 0.000 1.127 182 L CA -0.082 54.763 54.840 0.009 0.000 0.914 182 L CB -0.767 41.325 42.059 0.055 0.000 1.193 182 L HN -0.208 nan 8.230 nan 0.000 0.502 183 T N 1.171 115.704 114.554 -0.034 0.000 2.891 183 T HA 0.169 4.516 4.350 -0.005 0.000 0.296 183 T C 1.331 176.033 174.700 0.002 0.000 1.025 183 T CA 1.298 63.379 62.100 -0.032 0.000 1.149 183 T CB 0.769 69.553 68.868 -0.140 0.000 1.007 183 T HN 0.642 nan 8.240 nan 0.000 0.528 184 G N 2.400 111.247 108.800 0.077 0.000 2.253 184 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.251 184 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.251 184 G C 0.158 175.102 174.900 0.073 0.000 0.998 184 G CA -0.180 44.975 45.100 0.092 0.000 0.621 184 G HN 0.686 nan 8.290 nan 0.000 0.524 185 L N 2.295 123.559 121.223 0.069 0.000 2.397 185 L HA 0.507 4.844 4.340 -0.005 0.000 0.271 185 L C 1.527 178.439 176.870 0.071 0.000 1.148 185 L CA 0.012 54.874 54.840 0.036 0.000 0.825 185 L CB 1.000 43.049 42.059 -0.016 0.000 1.117 185 L HN 0.414 nan 8.230 nan 0.000 0.456 186 T N -1.305 113.273 114.554 0.039 0.000 2.847 186 T HA 0.180 4.526 4.350 -0.005 0.000 0.279 186 T C 0.865 175.557 174.700 -0.013 0.000 0.984 186 T CA -0.781 61.364 62.100 0.074 0.000 0.988 186 T CB 1.681 70.585 68.868 0.060 0.000 1.040 186 T HN 0.462 nan 8.240 nan 0.000 0.528 187 K N 0.275 120.692 120.400 0.029 0.000 2.026 187 K HA -0.037 4.280 4.320 -0.005 0.000 0.208 187 K C 2.543 179.084 176.600 -0.098 0.000 1.048 187 K CA 1.420 57.641 56.287 -0.110 0.000 0.929 187 K CB -0.447 32.024 32.500 -0.048 0.000 0.713 187 K HN 0.672 nan 8.250 nan 0.000 0.439 188 R N 0.431 120.916 120.500 -0.025 0.000 2.112 188 R HA -0.202 4.135 4.340 -0.005 0.000 0.242 188 R C 2.293 178.552 176.300 -0.069 0.000 1.137 188 R CA 2.292 58.373 56.100 -0.032 0.000 0.944 188 R CB -0.193 30.107 30.300 -0.001 0.000 0.857 188 R HN 0.368 nan 8.270 nan 0.000 0.435 189 Q N -1.350 118.413 119.800 -0.062 0.000 2.119 189 Q HA -0.069 4.268 4.340 -0.005 0.000 0.201 189 Q C 2.119 178.057 176.000 -0.103 0.000 0.972 189 Q CA 1.262 57.021 55.803 -0.073 0.000 0.847 189 Q CB -0.125 28.583 28.738 -0.049 0.000 0.903 189 Q HN 0.580 nan 8.270 nan 0.000 0.433 190 G N 1.204 109.926 108.800 -0.130 0.000 2.432 190 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.219 190 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.219 190 G C 1.392 176.204 174.900 -0.147 0.000 1.135 190 G CA 0.391 45.401 45.100 -0.150 0.000 0.767 190 G HN 0.200 nan 8.290 nan 0.000 0.550 191 R N 0.389 120.792 120.500 -0.162 0.000 2.115 191 R HA 0.122 4.458 4.340 -0.005 0.000 0.226 191 R C 2.954 179.049 176.300 -0.342 0.000 1.100 191 R CA 0.876 56.834 56.100 -0.236 0.000 0.980 191 R CB -0.272 29.914 30.300 -0.190 0.000 0.875 191 R HN 0.343 nan 8.270 nan 0.000 0.445 192 A N 1.468 124.151 122.820 -0.228 0.000 1.930 192 A HA -0.079 4.238 4.320 -0.005 0.000 0.217 192 A C 2.146 179.628 177.584 -0.170 0.000 1.175 192 A CA 0.963 52.879 52.037 -0.202 0.000 0.627 192 A CB -0.373 18.550 19.000 -0.128 0.000 0.815 192 A HN 0.132 nan 8.150 nan 0.000 0.443 193 L N -0.813 120.331 121.223 -0.131 0.000 2.141 193 L HA -0.118 4.219 4.340 -0.005 0.000 0.209 193 L C 2.499 179.325 176.870 -0.074 0.000 1.094 193 L CA 0.942 55.733 54.840 -0.081 0.000 0.763 193 L CB -0.715 41.311 42.059 -0.056 0.000 0.908 193 L HN 0.389 nan 8.230 nan 0.000 0.437 194 L N -0.685 120.460 121.223 -0.131 0.000 2.056 194 L HA -0.199 4.138 4.340 -0.005 0.000 0.207 194 L C 2.745 179.495 176.870 -0.200 0.000 1.078 194 L CA 1.177 55.939 54.840 -0.130 0.000 0.749 194 L CB -0.364 41.611 42.059 -0.139 0.000 0.901 194 L HN 0.332 nan 8.230 nan 0.000 0.433 195 Q N -0.384 119.206 119.800 -0.349 0.000 2.084 195 Q HA -0.269 4.068 4.340 -0.005 0.000 0.202 195 Q C 2.081 178.009 176.000 -0.120 0.000 0.978 195 Q CA 1.632 57.259 55.803 -0.294 0.000 0.844 195 Q CB -0.033 28.474 28.738 -0.385 0.000 0.898 195 Q HN 0.303 nan 8.270 nan 0.000 0.426 196 E N 0.974 121.116 120.200 -0.098 0.000 2.160 196 E HA -0.147 4.200 4.350 -0.005 0.000 0.195 196 E C 1.509 178.115 176.600 0.011 0.000 0.991 196 E CA 1.004 57.381 56.400 -0.039 0.000 0.810 196 E CB -0.127 29.550 29.700 -0.037 0.000 0.742 196 E HN 0.314 nan 8.360 nan 0.000 0.466 197 L N -0.890 120.361 121.223 0.046 0.000 2.599 197 L HA 0.214 4.551 4.340 -0.005 0.000 0.230 197 L C 1.162 178.148 176.870 0.194 0.000 1.141 197 L CA 0.286 55.221 54.840 0.158 0.000 0.877 197 L CB -0.249 42.000 42.059 0.318 0.000 1.009 197 L HN 0.361 nan 8.230 nan 0.000 0.447 198 G N 0.947 109.786 108.800 0.065 0.000 2.289 198 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.280 198 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.280 198 G C 0.220 175.096 174.900 -0.039 0.000 1.089 198 G CA 0.068 45.196 45.100 0.046 0.000 0.939 198 G HN 0.480 nan 8.290 nan 0.000 0.499 199 A N -0.072 122.596 122.820 -0.254 0.000 2.322 199 A HA 0.594 4.911 4.320 -0.005 0.000 0.269 199 A C 0.681 178.148 177.584 -0.195 0.000 1.094 199 A CA 0.187 51.846 52.037 -0.630 0.000 0.807 199 A CB 0.547 19.008 19.000 -0.898 0.000 1.047 199 A HN 0.631 nan 8.150 nan 0.000 0.487 200 D N 1.057 121.319 120.400 -0.230 0.000 2.493 200 D HA -0.088 4.549 4.640 -0.005 0.000 0.240 200 D C 1.404 177.543 176.300 -0.267 0.000 1.142 200 D CA 0.627 54.537 54.000 -0.150 0.000 0.872 200 D CB 0.711 41.439 40.800 -0.120 0.000 1.173 200 D HN 0.738 nan 8.370 nan 0.000 0.467 201 E N 4.138 124.147 120.200 -0.318 0.000 2.171 201 E HA -0.281 4.066 4.350 -0.005 0.000 0.197 201 E C 1.384 177.460 176.600 -0.874 0.000 0.997 201 E CA 1.032 56.938 56.400 -0.823 0.000 0.810 201 E CB -0.087 29.371 29.700 -0.404 0.000 0.738 201 E HN 0.478 nan 8.360 nan 0.000 0.467 202 R N 0.246 120.488 120.500 -0.431 0.000 2.193 202 R HA -0.022 4.315 4.340 -0.005 0.000 0.229 202 R C 2.352 178.491 176.300 -0.269 0.000 1.110 202 R CA 1.181 57.105 56.100 -0.294 0.000 0.988 202 R CB -0.253 29.949 30.300 -0.163 0.000 0.871 202 R HN 0.309 nan 8.270 nan 0.000 0.458 203 L N -0.448 120.598 121.223 -0.295 0.000 2.240 203 L HA -0.101 4.236 4.340 -0.005 0.000 0.211 203 L C 1.549 178.370 176.870 -0.082 0.000 1.106 203 L CA 0.861 55.608 54.840 -0.155 0.000 0.793 203 L CB -0.048 41.922 42.059 -0.148 0.000 0.927 203 L HN 0.308 nan 8.230 nan 0.000 0.446 204 Y N -3.931 116.304 120.300 -0.109 0.000 2.445 204 Y HA 0.346 4.893 4.550 -0.006 0.000 0.247 204 Y C 1.592 177.444 175.900 -0.080 0.000 1.129 204 Y CA -0.312 57.728 58.100 -0.100 0.000 1.251 204 Y CB -0.400 37.992 38.460 -0.113 0.000 1.176 204 Y HN -0.114 nan 8.280 nan 0.000 0.522 205 L N 0.866 121.941 121.223 -0.248 0.000 2.585 205 L HA 0.182 4.519 4.340 -0.005 0.000 0.226 205 L C 1.094 177.914 176.870 -0.083 0.000 1.113 205 L CA -0.040 54.718 54.840 -0.137 0.000 0.876 205 L CB 0.117 42.042 42.059 -0.225 0.000 1.072 205 L HN 0.074 nan 8.230 nan 0.000 0.468 206 K N 1.479 121.828 120.400 -0.084 0.000 2.336 206 K HA 0.012 4.329 4.320 -0.005 0.000 0.262 206 K C 0.125 176.713 176.600 -0.020 0.000 0.992 206 K CA -0.203 56.057 56.287 -0.046 0.000 0.927 206 K CB 0.721 33.199 32.500 -0.036 0.000 0.956 206 K HN -0.098 nan 8.250 nan 0.000 0.495 207 M N 5.218 124.818 119.600 0.000 0.000 2.143 207 M HA 0.209 4.686 4.480 -0.005 0.000 0.348 207 M C -2.167 174.153 176.300 0.033 0.000 1.375 207 M CA -1.771 53.542 55.300 0.022 0.000 1.124 207 M CB 0.855 33.477 32.600 0.036 0.000 1.669 207 M HN 0.409 nan 8.290 nan 0.000 0.469 208 P HA 0.110 nan 4.420 nan 0.000 0.264 208 P C -1.206 176.175 177.300 0.135 0.000 1.193 208 P CA 0.127 63.248 63.100 0.035 0.000 0.763 208 P CB 0.704 32.344 31.700 -0.100 0.000 0.810 209 T N 1.044 115.689 114.554 0.151 0.000 3.225 209 T HA 0.496 4.842 4.350 -0.005 0.000 0.356 209 T C 0.355 175.153 174.700 0.163 0.000 1.460 209 T CA -0.087 62.121 62.100 0.181 0.000 1.126 209 T CB 0.631 69.576 68.868 0.128 0.000 1.321 209 T HN 0.148 nan 8.240 nan 0.000 0.478 210 A N 2.972 125.896 122.820 0.173 0.000 2.178 210 A HA 0.342 4.659 4.320 -0.005 0.000 0.211 210 A C 0.900 178.519 177.584 0.057 0.000 1.157 210 A CA 1.190 53.283 52.037 0.093 0.000 0.780 210 A CB -0.729 18.283 19.000 0.020 0.000 0.828 210 A HN 1.198 nan 8.150 nan 0.000 0.476 211 D N -0.960 119.484 120.400 0.074 0.000 2.886 211 D HA -0.167 4.470 4.640 -0.005 0.000 0.221 211 D C 0.370 176.681 176.300 0.018 0.000 1.227 211 D CA 0.771 54.804 54.000 0.055 0.000 0.746 211 D CB -1.234 39.604 40.800 0.064 0.000 0.935 211 D HN 0.459 nan 8.370 nan 0.000 0.399 212 L N 0.139 121.356 121.223 -0.010 0.000 2.537 212 L HA 0.220 4.557 4.340 -0.005 0.000 0.224 212 L C 1.127 177.939 176.870 -0.096 0.000 1.065 212 L CA -0.248 54.546 54.840 -0.077 0.000 0.860 212 L CB 0.044 42.029 42.059 -0.124 0.000 1.086 212 L HN 0.174 nan 8.230 nan 0.000 0.482 213 L N 0.647 121.851 121.223 -0.031 0.000 2.371 213 L HA 0.111 4.448 4.340 -0.005 0.000 0.272 213 L C 0.883 177.746 176.870 -0.012 0.000 1.124 213 L CA -0.336 54.493 54.840 -0.017 0.000 0.816 213 L CB 0.887 42.970 42.059 0.040 0.000 1.129 213 L HN 0.042 nan 8.230 nan 0.000 0.448 214 D N 0.704 121.092 120.400 -0.020 0.000 2.137 214 D HA -0.113 4.524 4.640 -0.005 0.000 0.202 214 D C 1.647 177.969 176.300 0.037 0.000 0.970 214 D CA 1.185 55.193 54.000 0.014 0.000 0.837 214 D CB 0.361 41.171 40.800 0.017 0.000 0.981 214 D HN 0.519 nan 8.370 nan 0.000 0.475 215 E N 0.803 121.023 120.200 0.034 0.000 2.208 215 E HA -0.042 4.305 4.350 -0.005 0.000 0.193 215 E C 0.434 177.059 176.600 0.040 0.000 0.988 215 E CA 0.761 57.183 56.400 0.038 0.000 0.828 215 E CB 0.106 29.828 29.700 0.036 0.000 0.763 215 E HN 0.335 nan 8.360 nan 0.000 0.478 216 K N 1.425 121.851 120.400 0.044 0.000 2.954 216 K HA 0.248 4.565 4.320 -0.005 0.000 0.171 216 K C -2.552 174.079 176.600 0.052 0.000 1.079 216 K CA -1.427 54.889 56.287 0.047 0.000 0.908 216 K CB 1.554 34.085 32.500 0.052 0.000 1.142 216 K HN -0.029 nan 8.250 nan 0.000 0.613 217 P HA -0.024 nan 4.420 nan 0.000 0.269 217 P C 0.683 178.018 177.300 0.057 0.000 1.209 217 P CA 0.688 63.820 63.100 0.054 0.000 0.776 217 P CB 0.956 32.691 31.700 0.058 0.000 0.876 218 G N 0.958 109.795 108.800 0.062 0.000 2.203 218 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.263 218 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.263 218 G C 0.256 175.200 174.900 0.074 0.000 1.012 218 G CA 0.366 45.505 45.100 0.066 0.000 0.749 218 G HN 0.819 nan 8.290 nan 0.000 0.512 219 Q N 0.199 120.048 119.800 0.082 0.000 2.286 219 Q HA 0.494 4.831 4.340 -0.005 0.000 0.290 219 Q C 0.890 176.961 176.000 0.117 0.000 1.049 219 Q CA 0.196 56.054 55.803 0.093 0.000 0.923 219 Q CB 0.366 29.165 28.738 0.101 0.000 1.183 219 Q HN 1.039 nan 8.270 nan 0.000 0.383 220 A N 4.654 127.535 122.820 0.101 0.000 2.488 220 A HA 0.001 4.317 4.320 -0.005 0.000 0.249 220 A C 0.300 177.965 177.584 0.136 0.000 1.083 220 A CA -0.312 51.793 52.037 0.113 0.000 0.768 220 A CB 0.275 19.324 19.000 0.081 0.000 1.017 220 A HN 0.984 nan 8.150 nan 0.000 0.496 221 D N 1.527 122.038 120.400 0.185 0.000 2.106 221 D HA -0.183 4.454 4.640 -0.005 0.000 0.191 221 D C 1.722 177.984 176.300 -0.063 0.000 0.997 221 D CA 2.192 56.270 54.000 0.131 0.000 0.834 221 D CB -0.136 40.796 40.800 0.219 0.000 0.956 221 D HN 0.819 nan 8.370 nan 0.000 0.448 222 E N -0.140 120.046 120.200 -0.022 0.000 2.130 222 E HA -0.171 4.176 4.350 -0.005 0.000 0.196 222 E C 2.015 178.575 176.600 -0.066 0.000 0.998 222 E CA 1.383 57.725 56.400 -0.097 0.000 0.806 222 E CB -0.283 29.406 29.700 -0.019 0.000 0.738 222 E HN 0.258 nan 8.360 nan 0.000 0.459 223 T N 0.799 115.349 114.554 -0.006 0.000 2.821 223 T HA -0.161 4.185 4.350 -0.005 0.000 0.267 223 T C 1.847 176.549 174.700 0.004 0.000 1.046 223 T CA 1.584 63.686 62.100 0.004 0.000 1.139 223 T CB -0.086 68.801 68.868 0.030 0.000 0.871 223 T HN 0.175 nan 8.240 nan 0.000 0.454 224 E N 0.597 120.814 120.200 0.028 0.000 2.112 224 E HA 0.081 4.428 4.350 -0.005 0.000 0.190 224 E C 1.965 178.562 176.600 -0.005 0.000 0.979 224 E CA 0.661 57.097 56.400 0.061 0.000 0.814 224 E CB -0.279 29.548 29.700 0.211 0.000 0.762 224 E HN 0.410 nan 8.360 nan 0.000 0.460 225 L N -1.039 120.112 121.223 -0.120 0.000 2.095 225 L HA 0.169 4.506 4.340 -0.005 0.000 0.204 225 L C 1.700 178.483 176.870 -0.145 0.000 1.080 225 L CA 0.799 55.520 54.840 -0.197 0.000 0.759 225 L CB -0.196 41.617 42.059 -0.409 0.000 0.914 225 L HN 0.488 nan 8.230 nan 0.000 0.439 226 G N 0.553 109.276 108.800 -0.129 0.000 2.141 226 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.242 226 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.242 226 G C 0.043 174.871 174.900 -0.121 0.000 0.982 226 G CA 0.040 45.081 45.100 -0.099 0.000 0.662 226 G HN 0.291 nan 8.290 nan 0.000 0.527 227 I N 1.419 121.883 120.570 -0.176 0.000 2.534 227 I HA 0.406 4.573 4.170 -0.005 0.000 0.288 227 I C 0.632 176.607 176.117 -0.236 0.000 1.077 227 I CA -0.602 60.582 61.300 -0.193 0.000 1.051 227 I CB 2.173 40.029 38.000 -0.239 0.000 1.234 227 I HN 0.200 nan 8.210 nan 0.000 0.425 228 T N 0.581 115.044 114.554 -0.152 0.000 2.882 228 T HA 0.258 4.605 4.350 -0.005 0.000 0.287 228 T C 0.836 175.448 174.700 -0.146 0.000 1.014 228 T CA -0.097 61.937 62.100 -0.110 0.000 1.049 228 T CB 0.877 69.733 68.868 -0.019 0.000 1.001 228 T HN 0.427 nan 8.240 nan 0.000 0.525 229 Y N 0.244 120.528 120.300 -0.027 0.000 2.421 229 Y HA -0.043 4.504 4.550 -0.005 0.000 0.292 229 Y C 2.411 178.313 175.900 0.003 0.000 1.136 229 Y CA 1.502 59.596 58.100 -0.010 0.000 1.255 229 Y CB -0.338 38.124 38.460 0.004 0.000 0.991 229 Y HN 0.893 nan 8.280 nan 0.000 0.552 230 D N -0.222 120.252 120.400 0.123 0.000 2.117 230 D HA -0.202 4.435 4.640 -0.005 0.000 0.197 230 D C 1.783 178.112 176.300 0.048 0.000 0.987 230 D CA 1.762 55.808 54.000 0.076 0.000 0.829 230 D CB 0.003 40.835 40.800 0.053 0.000 0.961 230 D HN 0.401 nan 8.370 nan 0.000 0.460 231 Q N -0.299 119.511 119.800 0.016 0.000 2.049 231 Q HA -0.026 4.311 4.340 -0.005 0.000 0.198 231 Q C 2.599 178.617 176.000 0.030 0.000 0.971 231 Q CA 0.783 56.591 55.803 0.009 0.000 0.833 231 Q CB -0.108 28.611 28.738 -0.032 0.000 0.896 231 Q HN 0.368 nan 8.270 nan 0.000 0.434 232 L N 1.120 122.337 121.223 -0.009 0.000 2.079 232 L HA -0.236 4.101 4.340 -0.005 0.000 0.210 232 L C 1.760 178.698 176.870 0.113 0.000 1.081 232 L CA 1.002 55.854 54.840 0.020 0.000 0.752 232 L CB -0.464 41.560 42.059 -0.057 0.000 0.896 232 L HN 0.232 nan 8.230 nan 0.000 0.433 233 D N -0.291 120.174 120.400 0.109 0.000 2.144 233 D HA -0.157 4.480 4.640 -0.005 0.000 0.200 233 D C 1.793 178.137 176.300 0.073 0.000 0.978 233 D CA 0.986 55.046 54.000 0.100 0.000 0.833 233 D CB -0.188 40.667 40.800 0.090 0.000 0.961 233 D HN 0.283 nan 8.370 nan 0.000 0.470 234 D N -0.191 120.251 120.400 0.070 0.000 2.097 234 D HA -0.170 4.467 4.640 -0.005 0.000 0.195 234 D C 1.946 178.277 176.300 0.053 0.000 0.989 234 D CA 0.687 54.716 54.000 0.049 0.000 0.827 234 D CB -0.507 40.322 40.800 0.048 0.000 0.966 234 D HN 0.252 nan 8.370 nan 0.000 0.456 235 Y N 1.439 121.725 120.300 -0.025 0.000 2.097 235 Y HA -0.192 4.355 4.550 -0.005 0.000 0.282 235 Y C 2.291 178.166 175.900 -0.042 0.000 1.152 235 Y CA 1.498 59.575 58.100 -0.038 0.000 1.136 235 Y CB -0.463 37.968 38.460 -0.048 0.000 0.975 235 Y HN -0.085 nan 8.280 nan 0.000 0.498 236 L N -0.070 121.205 121.223 0.086 0.000 2.191 236 L HA -0.190 4.147 4.340 -0.005 0.000 0.212 236 L C 1.904 178.734 176.870 -0.066 0.000 1.103 236 L CA 1.529 56.372 54.840 0.004 0.000 0.769 236 L CB -0.425 41.691 42.059 0.095 0.000 0.908 236 L HN 0.301 nan 8.230 nan 0.000 0.438 237 E N -0.618 119.554 120.200 -0.048 0.000 2.489 237 E HA 0.043 4.390 4.350 -0.005 0.000 0.193 237 E C 1.443 177.991 176.600 -0.087 0.000 1.057 237 E CA 0.473 56.842 56.400 -0.051 0.000 0.866 237 E CB 0.325 30.011 29.700 -0.023 0.000 0.916 237 E HN 0.539 nan 8.360 nan 0.000 0.500 238 G N 1.738 110.450 108.800 -0.146 0.000 2.213 238 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.236 238 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.236 238 G C 0.399 175.223 174.900 -0.127 0.000 0.991 238 G CA 0.084 45.085 45.100 -0.164 0.000 0.629 238 G HN 0.172 nan 8.290 nan 0.000 0.517 239 K N 0.608 120.957 120.400 -0.084 0.000 2.159 239 K HA 0.441 4.758 4.320 -0.005 0.000 0.242 239 K C 0.608 177.179 176.600 -0.048 0.000 1.043 239 K CA 0.687 56.944 56.287 -0.050 0.000 0.856 239 K CB 0.086 32.572 32.500 -0.023 0.000 1.072 239 K HN 0.146 nan 8.250 nan 0.000 0.514 240 T N 0.542 115.084 114.554 -0.020 0.000 2.918 240 T HA 0.450 4.797 4.350 -0.005 0.000 0.283 240 T C -0.554 174.162 174.700 0.025 0.000 1.001 240 T CA -0.819 61.279 62.100 -0.003 0.000 1.041 240 T CB 1.135 70.000 68.868 -0.005 0.000 1.028 240 T HN 0.437 nan 8.240 nan 0.000 0.511 241 V N -0.130 119.812 119.914 0.047 0.000 3.087 241 V HA 0.680 4.797 4.120 -0.005 0.000 0.306 241 V C -3.070 173.047 176.094 0.039 0.000 1.187 241 V CA -2.804 59.528 62.300 0.054 0.000 0.999 241 V CB 1.003 32.887 31.823 0.100 0.000 1.049 241 V HN 0.577 nan 8.190 nan 0.000 0.431 242 P HA 0.293 nan 4.420 nan 0.000 0.265 242 P C 1.023 178.330 177.300 0.012 0.000 1.193 242 P CA 0.734 63.840 63.100 0.011 0.000 0.765 242 P CB 1.040 32.741 31.700 0.001 0.000 0.823 243 A N 4.020 126.847 122.820 0.012 0.000 1.915 243 A HA -0.299 4.018 4.320 -0.005 0.000 0.220 243 A C 1.802 179.385 177.584 -0.002 0.000 1.198 243 A CA 2.514 54.558 52.037 0.012 0.000 0.647 243 A CB -1.508 17.497 19.000 0.008 0.000 0.825 243 A HN 0.736 nan 8.150 nan 0.000 0.456 244 D N -0.963 119.431 120.400 -0.010 0.000 2.263 244 D HA -0.068 4.569 4.640 -0.005 0.000 0.208 244 D C 1.396 177.673 176.300 -0.038 0.000 0.971 244 D CA 1.277 55.264 54.000 -0.021 0.000 0.867 244 D CB -0.314 40.474 40.800 -0.020 0.000 0.929 244 D HN 0.241 nan 8.370 nan 0.000 0.492 245 V N 0.849 120.740 119.914 -0.038 0.000 2.256 245 V HA -0.088 4.029 4.120 -0.005 0.000 0.240 245 V C 2.750 178.779 176.094 -0.108 0.000 1.036 245 V CA 1.540 63.801 62.300 -0.064 0.000 1.008 245 V CB -1.009 30.792 31.823 -0.038 0.000 0.648 245 V HN 0.401 nan 8.190 nan 0.000 0.453 246 A N -0.092 122.692 122.820 -0.061 0.000 1.892 246 A HA -0.348 3.969 4.320 -0.005 0.000 0.218 246 A C 2.246 179.744 177.584 -0.144 0.000 1.188 246 A CA 2.498 54.478 52.037 -0.095 0.000 0.631 246 A CB -0.675 18.398 19.000 0.122 0.000 0.822 246 A HN 0.683 nan 8.150 nan 0.000 0.447 247 E N -0.304 119.857 120.200 -0.065 0.000 2.077 247 E HA -0.261 4.085 4.350 -0.005 0.000 0.193 247 E C 2.102 178.658 176.600 -0.074 0.000 0.989 247 E CA 1.630 58.000 56.400 -0.050 0.000 0.800 247 E CB -0.167 29.518 29.700 -0.024 0.000 0.746 247 E HN 0.648 nan 8.360 nan 0.000 0.452 248 K N 0.323 120.668 120.400 -0.091 0.000 2.057 248 K HA -0.122 4.195 4.320 -0.005 0.000 0.206 248 K C 2.155 178.680 176.600 -0.126 0.000 1.050 248 K CA 1.364 57.596 56.287 -0.091 0.000 0.935 248 K CB -0.100 32.345 32.500 -0.091 0.000 0.715 248 K HN 0.200 nan 8.250 nan 0.000 0.439 249 I N 1.215 121.657 120.570 -0.213 0.000 2.315 249 I HA -0.234 3.932 4.170 -0.005 0.000 0.248 249 I C 1.870 177.850 176.117 -0.229 0.000 1.117 249 I CA 1.367 62.488 61.300 -0.298 0.000 1.404 249 I CB -0.125 37.522 38.000 -0.589 0.000 1.071 249 I HN 0.265 nan 8.210 nan 0.000 0.419 250 E N 0.381 120.455 120.200 -0.209 0.000 2.208 250 E HA -0.224 4.122 4.350 -0.005 0.000 0.193 250 E C 1.917 178.552 176.600 0.059 0.000 0.988 250 E CA 0.643 57.012 56.400 -0.052 0.000 0.828 250 E CB 0.066 29.753 29.700 -0.022 0.000 0.763 250 E HN 0.199 nan 8.360 nan 0.000 0.478 251 K N 1.534 121.942 120.400 0.012 0.000 2.044 251 K HA -0.102 4.215 4.320 -0.005 0.000 0.204 251 K C 2.052 178.675 176.600 0.038 0.000 1.049 251 K CA 1.011 57.317 56.287 0.032 0.000 0.945 251 K CB -0.027 32.476 32.500 0.006 0.000 0.724 251 K HN -0.161 nan 8.250 nan 0.000 0.440 252 R N -0.610 119.896 120.500 0.011 0.000 2.127 252 R HA -0.144 4.192 4.340 -0.005 0.000 0.238 252 R C 2.085 178.405 176.300 0.033 0.000 1.134 252 R CA 1.542 57.645 56.100 0.006 0.000 0.975 252 R CB -0.961 29.325 30.300 -0.023 0.000 0.865 252 R HN 0.413 nan 8.270 nan 0.000 0.447 253 Y N 0.608 120.877 120.300 -0.051 0.000 2.109 253 Y HA -0.204 4.343 4.550 -0.005 0.000 0.285 253 Y C 2.322 178.221 175.900 -0.001 0.000 1.131 253 Y CA 2.580 60.661 58.100 -0.031 0.000 1.121 253 Y CB -0.776 37.671 38.460 -0.022 0.000 0.987 253 Y HN 0.296 nan 8.280 nan 0.000 0.495 254 T N -1.632 112.958 114.554 0.061 0.000 2.788 254 T HA -0.190 4.157 4.350 -0.005 0.000 0.268 254 T C 1.915 176.624 174.700 0.014 0.000 1.044 254 T CA 1.717 63.826 62.100 0.015 0.000 1.139 254 T CB -1.500 67.444 68.868 0.126 0.000 0.867 254 T HN 0.359 nan 8.240 nan 0.000 0.454 255 V N 1.005 120.938 119.914 0.033 0.000 2.809 255 V HA 0.093 4.210 4.120 -0.005 0.000 0.256 255 V C 2.144 178.295 176.094 0.095 0.000 1.080 255 V CA 1.391 63.739 62.300 0.079 0.000 1.102 255 V CB -0.950 30.912 31.823 0.065 0.000 0.705 255 V HN 0.664 nan 8.190 nan 0.000 0.475 256 S N -0.986 114.681 115.700 -0.055 0.000 2.583 256 S HA 0.209 4.676 4.470 -0.005 0.000 0.239 256 S C 1.358 175.727 174.600 -0.384 0.000 0.966 256 S CA 0.377 58.451 58.200 -0.210 0.000 0.973 256 S CB 0.337 63.371 63.200 -0.275 0.000 0.794 256 S HN 0.562 nan 8.310 nan 0.000 0.463 257 E N 3.479 123.531 120.200 -0.247 0.000 2.118 257 E HA -0.253 4.094 4.350 -0.005 0.000 0.195 257 E C 1.954 178.220 176.600 -0.557 0.000 0.992 257 E CA 1.915 58.085 56.400 -0.383 0.000 0.804 257 E CB -0.589 29.012 29.700 -0.164 0.000 0.741 257 E HN 0.882 nan 8.360 nan 0.000 0.458 258 H N 0.213 119.068 119.070 -0.357 0.000 2.457 258 H HA -0.055 4.498 4.556 -0.005 0.000 0.297 258 H C 1.172 176.307 175.328 -0.322 0.000 1.092 258 H CA 1.489 57.332 56.048 -0.341 0.000 1.309 258 H CB -0.178 29.621 29.762 0.063 0.000 1.382 258 H HN 0.164 nan 8.280 nan 0.000 0.535 259 K N 0.658 120.475 120.400 -0.971 0.000 2.486 259 K HA 0.093 4.410 4.320 -0.005 0.000 0.194 259 K C 1.352 177.837 176.600 -0.192 0.000 1.033 259 K CA 0.252 56.175 56.287 -0.607 0.000 1.004 259 K CB 0.399 32.419 32.500 -0.801 0.000 0.798 259 K HN 0.306 nan 8.250 nan 0.000 0.495 260 R N 0.638 120.965 120.500 -0.289 0.000 2.546 260 R HA 0.162 4.499 4.340 -0.005 0.000 0.320 260 R C -0.169 175.982 176.300 -0.248 0.000 1.021 260 R CA 0.026 56.016 56.100 -0.184 0.000 1.088 260 R CB 0.601 30.795 30.300 -0.177 0.000 1.278 260 R HN 0.079 nan 8.270 nan 0.000 0.557 261 Q N 0.643 120.261 119.800 -0.303 0.000 2.456 261 Q HA 0.272 4.609 4.340 -0.005 0.000 0.284 261 Q C -0.059 175.914 176.000 -0.045 0.000 1.061 261 Q CA -0.794 54.846 55.803 -0.272 0.000 0.799 261 Q CB 2.551 30.853 28.738 -0.727 0.000 1.445 261 Q HN 0.006 nan 8.270 nan 0.000 0.411 262 V N -1.496 118.465 119.914 0.078 0.000 3.376 262 V HA 0.302 4.419 4.120 -0.005 0.000 0.303 262 V C -2.178 174.077 176.094 0.267 0.000 1.100 262 V CA -1.456 60.949 62.300 0.176 0.000 1.126 262 V CB -0.893 31.034 31.823 0.172 0.000 1.085 262 V HN 0.580 nan 8.190 nan 0.000 0.480 263 P HA 0.188 nan 4.420 nan 0.000 0.263 263 P C -0.221 177.280 177.300 0.335 0.000 1.168 263 P CA 0.794 64.076 63.100 0.305 0.000 0.759 263 P CB 0.020 31.858 31.700 0.230 0.000 0.782 264 A N 2.962 125.998 122.820 0.359 0.000 2.388 264 A HA 0.532 4.849 4.320 -0.005 0.000 0.257 264 A C 0.529 178.185 177.584 0.120 0.000 1.095 264 A CA 0.171 52.390 52.037 0.303 0.000 0.791 264 A CB 0.005 19.056 19.000 0.086 0.000 1.029 264 A HN 0.578 nan 8.150 nan 0.000 0.489 265 S N 1.813 117.625 115.700 0.187 0.000 2.667 265 S HA 0.468 4.935 4.470 -0.005 0.000 0.292 265 S C 0.826 175.538 174.600 0.187 0.000 1.126 265 S CA -0.083 58.211 58.200 0.156 0.000 0.881 265 S CB 1.066 64.436 63.200 0.284 0.000 1.132 265 S HN 1.138 nan 8.310 nan 0.000 0.492 266 M N -0.297 119.310 119.600 0.012 0.000 2.629 266 M HA 0.176 4.653 4.480 -0.005 0.000 0.257 266 M C -0.073 176.116 176.300 -0.185 0.000 1.071 266 M CA 1.431 56.695 55.300 -0.059 0.000 1.077 266 M CB -0.976 31.439 32.600 -0.307 0.000 1.423 266 M HN 0.575 nan 8.290 nan 0.000 0.508 267 F N 0.718 120.762 119.950 0.156 0.000 2.727 267 F HA 0.259 4.783 4.527 -0.005 0.000 0.302 267 F C 0.292 176.138 175.800 0.078 0.000 1.097 267 F CA -0.554 57.502 58.000 0.093 0.000 1.330 267 F CB -0.087 38.963 39.000 0.083 0.000 1.084 267 F HN 0.105 nan 8.300 nan 0.000 0.578 268 D N 0.582 121.138 120.400 0.259 0.000 2.255 268 D HA 0.080 4.717 4.640 -0.005 0.000 0.249 268 D C 0.422 176.588 176.300 -0.223 0.000 1.078 268 D CA 0.072 54.160 54.000 0.147 0.000 0.896 268 D CB 1.391 42.353 40.800 0.269 0.000 1.194 268 D HN 0.054 nan 8.370 nan 0.000 0.429 269 D N 0.546 120.833 120.400 -0.189 0.000 2.388 269 D HA -0.033 4.604 4.640 -0.005 0.000 0.208 269 D C 2.111 178.203 176.300 -0.346 0.000 1.035 269 D CA 0.043 53.839 54.000 -0.340 0.000 0.875 269 D CB 0.022 40.747 40.800 -0.126 0.000 0.984 269 D HN 0.636 nan 8.370 nan 0.000 0.508 270 W N 1.862 123.125 121.300 -0.061 0.000 2.325 270 W HA -0.166 4.492 4.660 -0.005 0.000 0.299 270 W C 1.709 178.255 176.519 0.044 0.000 1.215 270 W CA 0.768 58.121 57.345 0.013 0.000 1.244 270 W CB -1.506 28.007 29.460 0.088 0.000 1.140 270 W HN 0.150 nan 8.180 nan 0.000 0.523 271 W N 2.044 122.753 121.300 -0.984 0.000 2.518 271 W HA 0.076 4.733 4.660 -0.005 0.000 0.273 271 W C 1.670 178.003 176.519 -0.309 0.000 1.247 271 W CA 0.866 57.750 57.345 -0.768 0.000 1.288 271 W CB -1.115 27.591 29.460 -1.257 0.000 1.107 271 W HN -0.059 nan 8.180 nan 0.000 0.586 272 K N 1.134 120.864 120.400 -1.117 0.000 2.057 272 K HA -0.073 4.244 4.320 -0.005 0.000 0.206 272 K C 2.291 178.684 176.600 -0.344 0.000 1.050 272 K CA 1.696 57.442 56.287 -0.902 0.000 0.935 272 K CB -0.404 31.483 32.500 -1.022 0.000 0.715 272 K HN 0.143 nan 8.250 nan 0.000 0.439 273 L N 1.147 122.228 121.223 -0.236 0.000 2.056 273 L HA -0.068 4.269 4.340 -0.005 0.000 0.207 273 L C 1.124 177.997 176.870 0.005 0.000 1.078 273 L CA 0.114 54.909 54.840 -0.076 0.000 0.749 273 L CB -0.605 41.448 42.059 -0.010 0.000 0.901 273 L HN 0.077 nan 8.230 nan 0.000 0.433 274 A N 0.165 123.023 122.820 0.064 0.000 2.548 274 A HA 0.287 4.604 4.320 -0.005 0.000 0.247 274 A C 1.464 179.104 177.584 0.094 0.000 1.067 274 A CA 0.570 52.683 52.037 0.127 0.000 0.757 274 A CB 0.354 19.495 19.000 0.234 0.000 0.996 274 A HN 0.357 nan 8.150 nan 0.000 0.504 275 A N 2.632 125.503 122.820 0.084 0.000 1.908 275 A HA 0.362 4.679 4.320 -0.005 0.000 0.218 275 A C 1.241 178.871 177.584 0.076 0.000 1.181 275 A CA 1.966 54.042 52.037 0.065 0.000 0.627 275 A CB -0.318 18.716 19.000 0.056 0.000 0.818 275 A HN 2.491 nan 8.150 nan 0.000 0.445 276 A N -1.783 121.096 122.820 0.098 0.000 2.565 276 A HA 0.588 4.905 4.320 -0.005 0.000 0.298 276 A C -0.909 176.754 177.584 0.133 0.000 1.062 276 A CA -0.652 51.445 52.037 0.100 0.000 0.723 276 A CB 0.410 19.450 19.000 0.067 0.000 1.282 276 A HN 0.289 nan 8.150 nan 0.000 0.400 277 L N 0.844 122.156 121.223 0.149 0.000 2.358 277 L HA 0.773 5.110 4.340 -0.005 0.000 0.268 277 L C 0.391 177.348 176.870 0.146 0.000 1.032 277 L CA -0.507 54.453 54.840 0.199 0.000 0.805 277 L CB 1.691 43.909 42.059 0.265 0.000 1.253 277 L HN 0.863 nan 8.230 nan 0.000 0.452 278 E N 0.910 121.212 120.200 0.171 0.000 2.409 278 E HA 0.281 4.628 4.350 -0.005 0.000 0.259 278 E C -1.168 175.514 176.600 0.137 0.000 0.932 278 E CA -0.432 56.044 56.400 0.127 0.000 0.809 278 E CB 0.792 30.541 29.700 0.082 0.000 1.341 278 E HN 0.602 nan 8.360 nan 0.000 0.405 279 H N 0.000 119.000 119.070 -0.117 0.000 2.539 279 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 279 H CA 0.000 55.987 56.048 -0.102 0.000 1.023 279 H CB 0.000 29.647 29.762 -0.192 0.000 1.292 279 H HN 0.000 nan 8.280 nan 0.000 0.496