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 2a69_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N -1.242 119.978 121.223 -0.005 0.000 2.638 2 L HA 0.646 4.986 4.340 0.000 0.000 0.195 2 L C 0.892 177.757 176.870 -0.007 0.000 1.065 2 L CA 0.745 55.582 54.840 -0.005 0.000 0.859 2 L CB -0.723 41.333 42.059 -0.005 0.000 1.269 2 L HN 0.714 nan 8.230 nan 0.000 0.484 3 D N 0.333 120.728 120.400 -0.009 0.000 2.296 3 D HA -0.002 4.638 4.640 0.000 0.000 0.248 3 D C 1.884 178.176 176.300 -0.014 0.000 1.162 3 D CA 1.535 55.529 54.000 -0.011 0.000 0.956 3 D CB 0.201 40.994 40.800 -0.011 0.000 1.011 3 D HN 0.224 nan 8.370 nan 0.000 0.404 4 S N -0.990 114.700 115.700 -0.017 0.000 2.414 4 S HA -0.003 4.467 4.470 0.000 0.000 0.227 4 S C 1.718 176.305 174.600 -0.023 0.000 1.022 4 S CA 0.612 58.798 58.200 -0.023 0.000 0.958 4 S CB -0.082 63.102 63.200 -0.025 0.000 0.797 4 S HN 0.079 nan 8.310 nan 0.000 0.493 5 K N 1.115 121.504 120.400 -0.017 0.000 2.137 5 K HA 0.202 4.522 4.320 0.000 0.000 0.202 5 K C 1.807 178.400 176.600 -0.011 0.000 1.052 5 K CA 0.393 56.671 56.287 -0.015 0.000 0.961 5 K CB -0.329 32.164 32.500 -0.012 0.000 0.741 5 K HN 0.136 nan 8.250 nan 0.000 0.452 6 L N 1.557 122.774 121.223 -0.009 0.000 2.083 6 L HA -0.054 4.286 4.340 0.000 0.000 0.209 6 L C 0.680 177.547 176.870 -0.005 0.000 1.083 6 L CA 1.512 56.349 54.840 -0.005 0.000 0.752 6 L CB -0.389 41.667 42.059 -0.004 0.000 0.899 6 L HN -0.021 nan 8.230 nan 0.000 0.433 7 K N 0.894 121.288 120.400 -0.010 0.000 2.021 7 K HA 0.300 4.620 4.320 0.000 0.000 0.238 7 K C -0.781 175.809 176.600 -0.015 0.000 1.149 7 K CA 0.316 56.595 56.287 -0.013 0.000 1.105 7 K CB -0.454 32.034 32.500 -0.020 0.000 1.246 7 K HN 0.294 nan 8.250 nan 0.000 0.307 8 A N 4.393 127.210 122.820 -0.005 0.000 2.469 8 A HA 0.519 4.840 4.320 0.000 0.000 0.299 8 A C -2.671 174.921 177.584 0.014 0.000 1.098 8 A CA -1.749 50.286 52.037 -0.002 0.000 0.737 8 A CB 1.051 20.052 19.000 0.001 0.000 1.312 8 A HN 0.467 nan 8.150 nan 0.000 0.414 9 P HA 0.094 nan 4.420 nan 0.000 0.250 9 P C -0.504 176.849 177.300 0.088 0.000 1.161 9 P CA 0.379 63.510 63.100 0.051 0.000 0.863 9 P CB 0.031 31.758 31.700 0.045 0.000 0.827 10 V N 6.300 126.261 119.914 0.080 0.000 2.390 10 V HA -0.023 4.097 4.120 0.000 0.000 0.260 10 V C 0.441 176.620 176.094 0.141 0.000 1.043 10 V CA 0.014 62.364 62.300 0.084 0.000 1.047 10 V CB -1.073 30.774 31.823 0.039 0.000 1.066 10 V HN 0.368 nan 8.190 nan 0.000 0.481 11 F N 6.543 126.495 119.950 0.003 0.000 2.434 11 F HA 0.448 4.975 4.527 0.000 0.000 0.358 11 F C 0.824 176.639 175.800 0.024 0.000 1.136 11 F CA -0.687 57.319 58.000 0.009 0.000 1.157 11 F CB 0.429 39.423 39.000 -0.009 0.000 1.167 11 F HN 0.556 nan 8.300 nan 0.000 0.539 12 T N 3.579 117.833 114.554 -0.499 0.000 2.888 12 T HA 0.818 5.168 4.350 0.000 0.000 0.284 12 T C -0.747 173.616 174.700 -0.562 0.000 1.017 12 T CA -0.814 61.029 62.100 -0.428 0.000 1.022 12 T CB 1.732 70.489 68.868 -0.186 0.000 1.013 12 T HN 0.310 nan 8.240 nan 0.000 0.465 13 V N 1.953 121.639 119.914 -0.380 0.000 2.876 13 V HA 0.698 4.818 4.120 0.000 0.000 0.312 13 V C -0.279 175.714 176.094 -0.168 0.000 1.085 13 V CA -1.132 61.030 62.300 -0.231 0.000 0.945 13 V CB 2.169 33.927 31.823 -0.109 0.000 1.017 13 V HN 0.930 nan 8.190 nan 0.000 0.428 14 R N 1.063 121.429 120.500 -0.222 0.000 2.539 14 R HA 0.607 4.947 4.340 0.000 0.000 0.295 14 R C -1.145 174.994 176.300 -0.267 0.000 1.138 14 R CA -0.176 55.806 56.100 -0.197 0.000 0.936 14 R CB 1.874 32.067 30.300 -0.179 0.000 1.182 14 R HN 0.815 nan 8.270 nan 0.000 0.459 15 T N 2.191 116.660 114.554 -0.142 0.000 2.879 15 T HA 0.333 4.683 4.350 0.000 0.000 0.290 15 T C -1.306 173.382 174.700 -0.019 0.000 0.993 15 T CA -0.657 61.367 62.100 -0.126 0.000 0.975 15 T CB 1.147 69.980 68.868 -0.059 0.000 0.981 15 T HN 0.285 nan 8.240 nan 0.000 0.439 16 Q N 2.816 122.638 119.800 0.036 0.000 2.333 16 Q HA 0.597 4.937 4.340 0.000 0.000 0.268 16 Q C 0.775 176.819 176.000 0.073 0.000 1.007 16 Q CA -0.123 55.717 55.803 0.062 0.000 0.810 16 Q CB 1.288 30.076 28.738 0.083 0.000 1.264 16 Q HN 1.216 nan 8.270 nan 0.000 0.452 17 G N 2.625 111.459 108.800 0.056 0.000 2.601 17 G HA2 -0.344 3.616 3.960 0.000 0.000 0.252 17 G HA3 -0.344 3.616 3.960 0.000 0.000 0.252 17 G C 0.175 175.115 174.900 0.066 0.000 1.294 17 G CA 0.048 45.186 45.100 0.063 0.000 0.912 17 G HN 0.648 nan 8.290 nan 0.000 0.574 18 R N 0.047 120.594 120.500 0.077 0.000 2.397 18 R HA 0.235 4.575 4.340 0.000 0.000 0.241 18 R C 1.893 178.255 176.300 0.103 0.000 0.914 18 R CA 0.777 56.925 56.100 0.080 0.000 1.071 18 R CB 0.382 30.725 30.300 0.071 0.000 1.116 18 R HN 0.491 nan 8.270 nan 0.000 0.524 19 E N 0.203 120.485 120.200 0.137 0.000 2.045 19 E HA -0.005 4.345 4.350 0.000 0.000 0.190 19 E C -0.277 176.437 176.600 0.190 0.000 0.968 19 E CA 0.833 57.365 56.400 0.219 0.000 0.813 19 E CB 0.061 29.934 29.700 0.288 0.000 0.780 19 E HN 0.148 nan 8.360 nan 0.000 0.455 20 Y N -0.272 119.975 120.300 -0.087 0.000 2.361 20 Y HA 0.585 5.135 4.550 0.000 0.000 0.332 20 Y C -0.261 175.411 175.900 -0.379 0.000 1.101 20 Y CA -0.496 57.342 58.100 -0.436 0.000 1.137 20 Y CB 1.663 39.858 38.460 -0.441 0.000 1.207 20 Y HN -0.001 nan 8.280 nan 0.000 0.463 21 G N 5.732 113.880 108.800 -1.087 0.000 2.513 21 G HA2 0.271 4.231 3.960 0.000 0.000 0.282 21 G HA3 0.271 4.231 3.960 0.000 0.000 0.282 21 G C -1.783 172.037 174.900 -1.799 0.000 1.397 21 G CA -0.784 43.615 45.100 -1.169 0.000 1.291 21 G HN 0.635 nan 8.290 nan 0.000 0.596 22 E N 0.884 120.161 120.200 -1.539 0.000 2.277 22 E HA 0.568 4.918 4.350 0.000 0.000 0.274 22 E C -1.148 174.789 176.600 -1.106 0.000 1.022 22 E CA -0.367 55.340 56.400 -1.156 0.000 0.853 22 E CB 1.766 31.076 29.700 -0.650 0.000 1.086 22 E HN 0.304 nan 8.360 nan 0.000 0.397 23 F N 0.809 120.653 119.950 -0.176 0.000 2.612 23 F HA 0.246 4.773 4.527 0.000 0.000 0.332 23 F C -0.413 175.359 175.800 -0.047 0.000 1.167 23 F CA -0.898 57.033 58.000 -0.115 0.000 0.970 23 F CB 1.089 40.138 39.000 0.082 0.000 1.234 23 F HN 0.070 nan 8.300 nan 0.000 0.453 24 V N 4.204 124.139 119.914 0.035 0.000 2.630 24 V HA 0.666 4.786 4.120 0.000 0.000 0.305 24 V C -0.645 175.521 176.094 0.120 0.000 1.046 24 V CA -0.913 61.421 62.300 0.057 0.000 0.934 24 V CB 2.248 34.064 31.823 -0.011 0.000 1.003 24 V HN 0.654 nan 8.190 nan 0.000 0.451 25 L N 3.624 124.937 121.223 0.150 0.000 2.676 25 L HA 0.668 5.008 4.340 0.000 0.000 0.262 25 L C -0.976 175.958 176.870 0.106 0.000 0.965 25 L CA 0.141 55.090 54.840 0.182 0.000 0.920 25 L CB 1.226 43.443 42.059 0.262 0.000 1.260 25 L HN 0.878 nan 8.230 nan 0.000 0.422 26 E N 5.449 125.695 120.200 0.076 0.000 2.413 26 E HA 0.636 4.986 4.350 0.000 0.000 0.277 26 E C -3.103 173.515 176.600 0.030 0.000 0.958 26 E CA -2.000 54.428 56.400 0.046 0.000 0.779 26 E CB 2.872 32.595 29.700 0.038 0.000 1.278 26 E HN 0.268 nan 8.360 nan 0.000 0.456 27 P HA 0.481 nan 4.420 nan 0.000 0.278 27 P C -0.806 176.483 177.300 -0.019 0.000 1.258 27 P CA -0.441 62.657 63.100 -0.002 0.000 0.811 27 P CB 0.715 32.406 31.700 -0.016 0.000 1.063 28 L N -0.127 121.078 121.223 -0.030 0.000 2.371 28 L HA 0.467 4.807 4.340 0.000 0.000 0.262 28 L C 0.912 177.694 176.870 -0.147 0.000 1.006 28 L CA -1.081 53.714 54.840 -0.075 0.000 0.818 28 L CB 1.495 43.569 42.059 0.026 0.000 1.354 28 L HN 0.288 nan 8.230 nan 0.000 0.415 29 E N 0.957 120.930 120.200 -0.377 0.000 4.428 29 E HA 0.023 4.373 4.350 0.000 0.000 0.575 29 E C -0.097 176.423 176.600 -0.133 0.000 0.701 29 E CA 0.093 56.272 56.400 -0.368 0.000 3.828 29 E CB 0.238 29.520 29.700 -0.697 0.000 2.242 29 E HN 0.371 nan 8.360 nan 0.000 0.355 30 R N -0.696 119.786 120.500 -0.031 0.000 2.229 30 R HA 0.327 4.667 4.340 0.000 0.000 0.328 30 R C 0.098 176.599 176.300 0.335 0.000 1.009 30 R CA 0.805 56.985 56.100 0.134 0.000 0.864 30 R CB 0.556 30.914 30.300 0.097 0.000 1.085 30 R HN 0.585 nan 8.270 nan 0.000 0.453 31 G N 3.829 112.771 108.800 0.236 0.000 2.314 31 G HA2 -0.280 3.680 3.960 0.000 0.000 0.292 31 G HA3 -0.280 3.680 3.960 0.000 0.000 0.292 31 G C -0.158 174.872 174.900 0.218 0.000 1.059 31 G CA 0.451 45.663 45.100 0.187 0.000 0.982 31 G HN 0.599 nan 8.290 nan 0.000 0.505 32 F N -0.144 119.795 119.950 -0.018 0.000 2.602 32 F HA 0.277 4.804 4.527 0.000 0.000 0.284 32 F C 2.615 178.378 175.800 -0.061 0.000 1.111 32 F CA 0.938 58.917 58.000 -0.035 0.000 1.405 32 F CB -0.496 38.488 39.000 -0.026 0.000 1.121 32 F HN 0.232 nan 8.300 nan 0.000 0.603 33 G N 0.285 109.167 108.800 0.136 0.000 2.469 33 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 33 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 33 G C 1.744 176.562 174.900 -0.137 0.000 1.136 33 G CA 1.566 46.679 45.100 0.021 0.000 0.759 33 G HN 0.231 nan 8.290 nan 0.000 0.562 34 V N 1.101 120.955 119.914 -0.101 0.000 2.307 34 V HA -0.172 3.948 4.120 0.000 0.000 0.245 34 V C 3.129 179.072 176.094 -0.252 0.000 1.045 34 V CA 2.316 64.504 62.300 -0.187 0.000 1.024 34 V CB -1.202 30.605 31.823 -0.027 0.000 0.651 34 V HN 0.420 nan 8.190 nan 0.000 0.449 35 T N 0.544 114.975 114.554 -0.204 0.000 2.778 35 T HA -0.170 4.180 4.350 0.000 0.000 0.269 35 T C 1.726 176.290 174.700 -0.226 0.000 1.050 35 T CA 1.601 63.549 62.100 -0.255 0.000 1.137 35 T CB -0.259 68.340 68.868 -0.447 0.000 0.860 35 T HN 0.226 nan 8.240 nan 0.000 0.468 36 L N 0.436 121.533 121.223 -0.210 0.000 2.189 36 L HA 0.369 4.709 4.340 0.000 0.000 0.199 36 L C 2.946 179.657 176.870 -0.265 0.000 1.074 36 L CA 1.247 55.980 54.840 -0.179 0.000 0.783 36 L CB -1.310 40.689 42.059 -0.101 0.000 0.955 36 L HN 0.276 nan 8.230 nan 0.000 0.460 37 G N -0.341 108.190 108.800 -0.449 0.000 2.476 37 G HA2 -0.383 3.577 3.960 0.000 0.000 0.218 37 G HA3 -0.383 3.577 3.960 0.000 0.000 0.218 37 G C 1.455 175.933 174.900 -0.702 0.000 1.164 37 G CA 1.290 45.949 45.100 -0.736 0.000 0.768 37 G HN 0.462 nan 8.290 nan 0.000 0.560 38 N N 0.828 119.090 118.700 -0.730 0.000 2.043 38 N HA -0.098 4.642 4.740 0.000 0.000 0.193 38 N C -0.261 175.234 175.510 -0.025 0.000 1.037 38 N CA 1.441 54.399 53.050 -0.153 0.000 0.851 38 N CB -0.255 38.191 38.487 -0.068 0.000 1.027 38 N HN 0.199 nan 8.380 nan 0.000 0.422 39 P HA -0.112 nan 4.420 nan 0.000 0.214 39 P C 1.498 178.782 177.300 -0.026 0.000 1.163 39 P CA 1.062 64.138 63.100 -0.040 0.000 0.883 39 P CB -0.069 31.594 31.700 -0.062 0.000 0.788 40 L N -0.453 120.741 121.223 -0.050 0.000 2.051 40 L HA -0.258 4.082 4.340 0.000 0.000 0.214 40 L C 2.862 179.754 176.870 0.036 0.000 1.076 40 L CA 2.069 56.893 54.840 -0.026 0.000 0.758 40 L CB -0.955 41.082 42.059 -0.036 0.000 0.890 40 L HN -0.015 nan 8.230 nan 0.000 0.433 41 R N 0.433 120.989 120.500 0.093 0.000 2.073 41 R HA -0.176 4.164 4.340 0.000 0.000 0.234 41 R C 2.325 178.693 176.300 0.114 0.000 1.134 41 R CA 1.585 57.784 56.100 0.165 0.000 0.952 41 R CB -0.528 29.962 30.300 0.317 0.000 0.850 41 R HN 0.212 nan 8.270 nan 0.000 0.433 42 R N 0.094 120.649 120.500 0.092 0.000 2.120 42 R HA -0.040 4.300 4.340 0.000 0.000 0.234 42 R C 2.171 178.497 176.300 0.043 0.000 1.123 42 R CA 1.245 57.387 56.100 0.069 0.000 0.975 42 R CB -0.168 30.166 30.300 0.057 0.000 0.866 42 R HN 0.310 nan 8.270 nan 0.000 0.446 43 I N 0.582 121.163 120.570 0.019 0.000 2.235 43 I HA -0.173 3.997 4.170 0.000 0.000 0.241 43 I C 2.248 178.374 176.117 0.014 0.000 1.085 43 I CA 1.070 62.364 61.300 -0.009 0.000 1.378 43 I CB -0.933 37.034 38.000 -0.055 0.000 1.076 43 I HN 0.164 nan 8.210 nan 0.000 0.415 44 L N 0.081 121.323 121.223 0.032 0.000 2.270 44 L HA -0.242 4.098 4.340 0.000 0.000 0.217 44 L C 2.357 179.269 176.870 0.069 0.000 1.107 44 L CA 1.309 56.181 54.840 0.053 0.000 0.772 44 L CB -0.220 41.888 42.059 0.083 0.000 0.902 44 L HN 0.244 nan 8.230 nan 0.000 0.439 45 L N -3.054 118.213 121.223 0.073 0.000 2.362 45 L HA 0.007 4.347 4.340 0.000 0.000 0.204 45 L C 2.482 179.402 176.870 0.083 0.000 1.060 45 L CA 0.585 55.475 54.840 0.084 0.000 0.827 45 L CB -0.208 41.904 42.059 0.088 0.000 1.027 45 L HN 0.040 nan 8.230 nan 0.000 0.474 46 S N -0.717 115.025 115.700 0.070 0.000 2.404 46 S HA -0.060 4.410 4.470 0.000 0.000 0.223 46 S C 2.086 176.714 174.600 0.046 0.000 1.040 46 S CA 1.278 59.520 58.200 0.071 0.000 0.957 46 S CB 0.069 63.306 63.200 0.063 0.000 0.826 46 S HN 0.324 nan 8.310 nan 0.000 0.491 47 S N 1.789 117.503 115.700 0.023 0.000 2.348 47 S HA 0.222 4.692 4.470 0.000 0.000 0.219 47 S C 0.895 175.490 174.600 -0.009 0.000 1.033 47 S CA 0.405 58.604 58.200 -0.002 0.000 0.974 47 S CB -0.529 62.653 63.200 -0.030 0.000 0.868 47 S HN 0.525 nan 8.310 nan 0.000 0.459 48 I N 4.856 125.426 120.570 0.000 0.000 2.992 48 I HA 0.023 4.193 4.170 0.000 0.000 0.309 48 I C -2.350 173.765 176.117 -0.002 0.000 1.170 48 I CA -1.359 59.940 61.300 -0.002 0.000 1.862 48 I CB -0.783 37.226 38.000 0.015 0.000 1.579 48 I HN 0.108 nan 8.210 nan 0.000 0.885 49 P HA 0.100 nan 4.420 nan 0.000 0.270 49 P C 0.410 177.676 177.300 -0.057 0.000 1.221 49 P CA 0.079 63.130 63.100 -0.082 0.000 0.788 49 P CB 0.777 32.397 31.700 -0.134 0.000 0.904 50 G N -0.908 107.851 108.800 -0.068 0.000 2.793 50 G HA2 0.645 4.605 3.960 0.000 0.000 0.248 50 G HA3 0.645 4.605 3.960 0.000 0.000 0.248 50 G C -1.299 173.648 174.900 0.078 0.000 1.198 50 G CA -0.086 45.020 45.100 0.010 0.000 0.865 50 G HN 0.731 nan 8.290 nan 0.000 0.534 51 T N -2.862 111.790 114.554 0.163 0.000 2.906 51 T HA 0.894 5.244 4.350 0.000 0.000 0.295 51 T C -0.613 174.150 174.700 0.105 0.000 1.061 51 T CA 0.119 62.310 62.100 0.152 0.000 1.000 51 T CB 1.881 70.626 68.868 -0.206 0.000 1.103 51 T HN 2.280 nan 8.240 nan 0.000 0.486 52 A N 1.352 124.162 122.820 -0.016 0.000 2.594 52 A HA 0.603 4.923 4.320 0.000 0.000 0.296 52 A C -0.749 176.726 177.584 -0.182 0.000 1.056 52 A CA -0.867 51.043 52.037 -0.211 0.000 0.693 52 A CB 1.135 19.834 19.000 -0.501 0.000 1.278 52 A HN 1.120 nan 8.150 nan 0.000 0.408 53 V N 2.409 122.247 119.914 -0.127 0.000 2.434 53 V HA 0.136 4.256 4.120 0.000 0.000 0.281 53 V C 1.216 177.244 176.094 -0.110 0.000 1.005 53 V CA 1.384 63.637 62.300 -0.079 0.000 1.089 53 V CB 0.349 32.142 31.823 -0.050 0.000 0.978 53 V HN 0.984 nan 8.190 nan 0.000 0.474 54 T N 2.634 117.129 114.554 -0.097 0.000 3.037 54 T HA 0.128 4.478 4.350 0.000 0.000 0.251 54 T C 0.622 175.297 174.700 -0.041 0.000 1.079 54 T CA 0.727 62.720 62.100 -0.179 0.000 1.067 54 T CB 0.246 68.980 68.868 -0.224 0.000 0.948 54 T HN 0.611 nan 8.240 nan 0.000 0.496 55 S N 0.008 115.730 115.700 0.036 0.000 2.552 55 S HA 0.619 5.089 4.470 0.000 0.000 0.272 55 S C -1.942 172.722 174.600 0.108 0.000 1.150 55 S CA -0.631 57.630 58.200 0.102 0.000 0.849 55 S CB 1.472 64.742 63.200 0.116 0.000 1.113 55 S HN -0.031 nan 8.310 nan 0.000 0.458 56 V N 3.253 123.247 119.914 0.133 0.000 2.971 56 V HA 0.611 4.731 4.120 0.000 0.000 0.309 56 V C -1.746 174.484 176.094 0.227 0.000 1.130 56 V CA -0.697 61.699 62.300 0.160 0.000 0.964 56 V CB 1.952 33.850 31.823 0.126 0.000 1.029 56 V HN 0.874 nan 8.190 nan 0.000 0.427 57 Y N 4.479 124.823 120.300 0.073 0.000 2.373 57 Y HA 0.617 5.167 4.550 0.000 0.000 0.327 57 Y C -0.706 175.230 175.900 0.060 0.000 1.036 57 Y CA -1.008 57.128 58.100 0.059 0.000 1.265 57 Y CB 0.892 39.383 38.460 0.051 0.000 1.108 57 Y HN 0.486 nan 8.280 nan 0.000 0.471 58 I N 5.220 125.645 120.570 -0.242 0.000 2.519 58 I HA 0.127 4.297 4.170 0.000 0.000 0.287 58 I C 1.314 177.069 176.117 -0.604 0.000 1.047 58 I CA 0.116 61.255 61.300 -0.267 0.000 1.381 58 I CB 1.405 39.327 38.000 -0.129 0.000 1.417 58 I HN 0.706 nan 8.210 nan 0.000 0.540 59 E N 3.057 122.998 120.200 -0.431 0.000 2.072 59 E HA -0.179 4.171 4.350 0.000 0.000 0.190 59 E C 0.668 177.091 176.600 -0.296 0.000 0.982 59 E CA 1.411 57.538 56.400 -0.455 0.000 0.803 59 E CB 0.236 29.839 29.700 -0.162 0.000 0.755 59 E HN 0.613 nan 8.360 nan 0.000 0.453 60 D N 0.172 120.469 120.400 -0.171 0.000 2.333 60 D HA 0.003 4.643 4.640 0.000 0.000 0.208 60 D C 0.263 176.519 176.300 -0.074 0.000 0.984 60 D CA 0.185 54.130 54.000 -0.091 0.000 0.873 60 D CB 0.439 41.208 40.800 -0.052 0.000 0.935 60 D HN -0.113 nan 8.370 nan 0.000 0.521 61 V N 1.379 121.229 119.914 -0.106 0.000 2.583 61 V HA 0.070 4.190 4.120 0.000 0.000 0.287 61 V C 0.937 177.024 176.094 -0.012 0.000 1.051 61 V CA -0.069 62.207 62.300 -0.040 0.000 1.010 61 V CB 1.781 33.584 31.823 -0.033 0.000 0.988 61 V HN -0.005 nan 8.190 nan 0.000 0.478 62 L N 2.956 124.237 121.223 0.096 0.000 2.433 62 L HA 0.328 4.668 4.340 0.000 0.000 0.200 62 L C 0.496 177.454 176.870 0.147 0.000 1.059 62 L CA 0.928 55.859 54.840 0.152 0.000 0.835 62 L CB -0.193 42.018 42.059 0.254 0.000 1.076 62 L HN 0.687 nan 8.230 nan 0.000 0.481 63 H N -1.624 117.469 119.070 0.039 0.000 2.615 63 H HA 0.240 4.796 4.556 0.000 0.000 0.346 63 H C 0.564 175.922 175.328 0.050 0.000 1.200 63 H CA -0.650 55.422 56.048 0.040 0.000 1.264 63 H CB 0.811 30.604 29.762 0.050 0.000 1.699 63 H HN -0.049 nan 8.280 nan 0.000 0.567 64 E N 1.233 121.525 120.200 0.154 0.000 2.208 64 E HA -0.094 4.256 4.350 0.000 0.000 0.193 64 E C 0.400 177.132 176.600 0.220 0.000 0.988 64 E CA 0.699 57.162 56.400 0.105 0.000 0.828 64 E CB 0.126 29.822 29.700 -0.007 0.000 0.763 64 E HN 0.615 nan 8.360 nan 0.000 0.478 65 F N 1.335 121.331 119.950 0.076 0.000 2.676 65 F HA 0.113 4.640 4.527 0.000 0.000 0.300 65 F C 0.548 176.357 175.800 0.015 0.000 1.160 65 F CA -0.853 57.169 58.000 0.036 0.000 1.401 65 F CB 0.533 39.548 39.000 0.025 0.000 1.037 65 F HN -0.105 nan 8.300 nan 0.000 0.522 66 S N -0.353 115.465 115.700 0.198 0.000 2.693 66 S HA 0.297 4.767 4.470 0.000 0.000 0.276 66 S C 0.058 174.689 174.600 0.052 0.000 1.192 66 S CA -0.427 57.827 58.200 0.090 0.000 0.994 66 S CB 1.978 65.223 63.200 0.076 0.000 1.012 66 S HN 0.116 nan 8.310 nan 0.000 0.550 67 T N 1.290 115.853 114.554 0.016 0.000 2.848 67 T HA 0.595 4.945 4.350 0.000 0.000 0.285 67 T C -0.763 173.935 174.700 -0.003 0.000 0.995 67 T CA -0.854 61.247 62.100 0.001 0.000 0.970 67 T CB -0.015 68.841 68.868 -0.019 0.000 0.976 67 T HN 0.485 nan 8.240 nan 0.000 0.441 68 I N 4.189 124.757 120.570 -0.004 0.000 2.331 68 I HA 0.488 4.658 4.170 0.000 0.000 0.292 68 I C -2.470 173.640 176.117 -0.012 0.000 0.998 68 I CA -2.793 58.502 61.300 -0.009 0.000 1.267 68 I CB 0.963 38.957 38.000 -0.010 0.000 1.386 68 I HN 0.360 nan 8.210 nan 0.000 0.476 69 P HA 0.088 nan 4.420 nan 0.000 0.267 69 P C 1.015 178.308 177.300 -0.012 0.000 1.200 69 P CA 0.638 63.730 63.100 -0.013 0.000 0.772 69 P CB 0.704 32.396 31.700 -0.012 0.000 0.855 70 G N 0.607 109.401 108.800 -0.011 0.000 2.196 70 G HA2 -0.230 3.730 3.960 0.000 0.000 0.268 70 G HA3 -0.230 3.730 3.960 0.000 0.000 0.268 70 G C -0.023 174.872 174.900 -0.008 0.000 0.975 70 G CA 0.212 45.307 45.100 -0.009 0.000 0.648 70 G HN 0.529 nan 8.290 nan 0.000 0.538 71 V N 1.432 121.340 119.914 -0.011 0.000 2.326 71 V HA 0.377 4.497 4.120 0.000 0.000 0.281 71 V C 1.473 177.557 176.094 -0.017 0.000 1.015 71 V CA 0.079 62.372 62.300 -0.011 0.000 0.823 71 V CB 1.405 33.223 31.823 -0.008 0.000 1.009 71 V HN 0.364 nan 8.190 nan 0.000 0.436 72 K N 3.139 123.525 120.400 -0.023 0.000 2.001 72 K HA -0.140 4.180 4.320 0.000 0.000 0.214 72 K C 0.842 177.422 176.600 -0.033 0.000 1.050 72 K CA 1.415 57.684 56.287 -0.030 0.000 0.934 72 K CB 0.245 32.721 32.500 -0.041 0.000 0.718 72 K HN 0.750 nan 8.250 nan 0.000 0.443 73 E N 1.803 121.981 120.200 -0.037 0.000 2.404 73 E HA -0.016 4.334 4.350 0.000 0.000 0.261 73 E C -0.549 176.044 176.600 -0.012 0.000 1.074 73 E CA 0.057 56.439 56.400 -0.030 0.000 0.917 73 E CB 0.508 30.187 29.700 -0.036 0.000 0.965 73 E HN 0.267 nan 8.360 nan 0.000 0.433 74 D N -0.077 120.321 120.400 -0.003 0.000 2.277 74 D HA 0.105 4.745 4.640 0.000 0.000 0.250 74 D C 1.062 177.385 176.300 0.038 0.000 1.032 74 D CA -0.588 53.419 54.000 0.012 0.000 0.947 74 D CB 1.294 42.098 40.800 0.006 0.000 1.159 74 D HN 0.057 nan 8.370 nan 0.000 0.460 75 V N 2.190 122.137 119.914 0.056 0.000 2.317 75 V HA -0.263 3.857 4.120 0.000 0.000 0.251 75 V C 2.134 178.280 176.094 0.087 0.000 1.065 75 V CA 1.747 64.090 62.300 0.072 0.000 1.049 75 V CB -0.486 31.391 31.823 0.090 0.000 0.651 75 V HN 0.586 nan 8.190 nan 0.000 0.450 76 V N 0.419 120.405 119.914 0.120 0.000 2.515 76 V HA -0.221 3.899 4.120 0.000 0.000 0.250 76 V C 2.491 178.633 176.094 0.080 0.000 1.058 76 V CA 2.059 64.436 62.300 0.128 0.000 1.064 76 V CB -0.775 31.176 31.823 0.214 0.000 0.675 76 V HN 0.742 nan 8.190 nan 0.000 0.461 77 E N 1.219 121.454 120.200 0.058 0.000 2.107 77 E HA -0.149 4.201 4.350 0.000 0.000 0.191 77 E C 1.892 178.510 176.600 0.030 0.000 0.982 77 E CA 1.573 57.992 56.400 0.032 0.000 0.809 77 E CB -0.450 29.256 29.700 0.010 0.000 0.756 77 E HN 0.585 nan 8.360 nan 0.000 0.459 78 I N 1.452 122.044 120.570 0.037 0.000 2.233 78 I HA -0.156 4.014 4.170 0.000 0.000 0.243 78 I C 2.647 178.796 176.117 0.053 0.000 1.093 78 I CA 1.347 62.674 61.300 0.044 0.000 1.380 78 I CB -0.673 37.357 38.000 0.050 0.000 1.067 78 I HN 0.230 nan 8.210 nan 0.000 0.413 79 I N -0.673 119.931 120.570 0.057 0.000 2.423 79 I HA -0.263 3.907 4.170 0.000 0.000 0.254 79 I C 2.354 178.495 176.117 0.041 0.000 1.151 79 I CA 1.558 62.891 61.300 0.054 0.000 1.421 79 I CB -0.334 37.701 38.000 0.058 0.000 1.079 79 I HN 0.142 nan 8.210 nan 0.000 0.431 80 L N 1.531 122.777 121.223 0.038 0.000 2.072 80 L HA -0.090 4.250 4.340 0.000 0.000 0.205 80 L C 2.339 179.220 176.870 0.018 0.000 1.079 80 L CA 1.864 56.719 54.840 0.025 0.000 0.752 80 L CB -0.934 41.140 42.059 0.024 0.000 0.906 80 L HN 0.322 nan 8.230 nan 0.000 0.436 81 N N -0.995 117.720 118.700 0.025 0.000 2.223 81 N HA -0.175 4.565 4.740 0.000 0.000 0.185 81 N C 1.801 177.327 175.510 0.026 0.000 1.016 81 N CA 0.915 53.982 53.050 0.029 0.000 0.863 81 N CB -0.078 38.434 38.487 0.042 0.000 0.983 81 N HN 0.272 nan 8.380 nan 0.000 0.429 82 L N 0.272 121.511 121.223 0.027 0.000 2.141 82 L HA -0.102 4.239 4.340 0.000 0.000 0.209 82 L C 2.050 178.911 176.870 -0.015 0.000 1.094 82 L CA 0.896 55.742 54.840 0.009 0.000 0.763 82 L CB -0.274 41.796 42.059 0.019 0.000 0.908 82 L HN 0.194 nan 8.230 nan 0.000 0.437 83 K N 0.049 120.443 120.400 -0.011 0.000 2.280 83 K HA -0.227 4.093 4.320 0.000 0.000 0.202 83 K C 1.825 178.407 176.600 -0.030 0.000 1.047 83 K CA 1.128 57.399 56.287 -0.028 0.000 0.942 83 K CB 0.004 32.492 32.500 -0.019 0.000 0.739 83 K HN 0.218 nan 8.250 nan 0.000 0.457 84 E N 0.763 120.953 120.200 -0.017 0.000 2.285 84 E HA -0.068 4.282 4.350 0.000 0.000 0.194 84 E C -0.062 176.530 176.600 -0.013 0.000 0.997 84 E CA 0.080 56.473 56.400 -0.012 0.000 0.845 84 E CB 0.171 29.872 29.700 0.001 0.000 0.782 84 E HN -0.050 nan 8.360 nan 0.000 0.491 85 L N 1.238 122.447 121.223 -0.022 0.000 2.410 85 L HA 0.168 4.508 4.340 0.000 0.000 0.273 85 L C -0.714 176.134 176.870 -0.037 0.000 1.144 85 L CA 0.167 54.987 54.840 -0.033 0.000 0.863 85 L CB 1.242 43.262 42.059 -0.066 0.000 1.140 85 L HN -0.059 nan 8.230 nan 0.000 0.463 86 V N 7.143 127.042 119.914 -0.025 0.000 2.357 86 V HA 0.600 4.720 4.120 0.000 0.000 0.284 86 V C -0.344 175.737 176.094 -0.022 0.000 1.018 86 V CA -0.409 61.876 62.300 -0.024 0.000 0.841 86 V CB 1.701 33.520 31.823 -0.007 0.000 0.991 86 V HN 0.626 nan 8.190 nan 0.000 0.437 87 V N 4.708 124.597 119.914 -0.041 0.000 3.096 87 V HA 0.833 4.953 4.120 0.000 0.000 0.319 87 V C -0.315 175.725 176.094 -0.090 0.000 1.103 87 V CA -1.005 61.287 62.300 -0.014 0.000 1.016 87 V CB 2.007 33.873 31.823 0.071 0.000 1.090 87 V HN 0.819 nan 8.190 nan 0.000 0.449 88 R N 1.454 121.949 120.500 -0.008 0.000 2.569 88 R HA 0.460 4.800 4.340 0.000 0.000 0.293 88 R C -2.138 174.262 176.300 0.167 0.000 1.186 88 R CA -0.347 55.728 56.100 -0.042 0.000 0.956 88 R CB 1.309 31.614 30.300 0.009 0.000 1.196 88 R HN 0.721 nan 8.270 nan 0.000 0.444 89 F N 3.089 123.050 119.950 0.018 0.000 2.403 89 F HA 0.329 4.856 4.527 0.000 0.000 0.326 89 F C 1.509 177.316 175.800 0.011 0.000 1.081 89 F CA -1.382 56.626 58.000 0.014 0.000 1.041 89 F CB 0.461 39.468 39.000 0.012 0.000 1.234 89 F HN 0.369 nan 8.300 nan 0.000 0.503 90 L N 1.454 122.803 121.223 0.210 0.000 2.416 90 L HA 0.257 4.597 4.340 0.000 0.000 0.216 90 L C -0.310 176.614 176.870 0.090 0.000 1.098 90 L CA 0.863 55.770 54.840 0.112 0.000 0.840 90 L CB -0.730 41.376 42.059 0.079 0.000 0.981 90 L HN 0.811 nan 8.230 nan 0.000 0.462 91 N N -4.043 114.721 118.700 0.107 0.000 2.484 91 N HA 0.425 5.165 4.740 0.000 0.000 0.269 91 N C -2.496 173.062 175.510 0.080 0.000 1.237 91 N CA -1.700 51.393 53.050 0.071 0.000 0.838 91 N CB 0.588 39.102 38.487 0.044 0.000 1.593 91 N HN -0.403 nan 8.380 nan 0.000 0.485 92 P HA -0.223 nan 4.420 nan 0.000 0.219 92 P C 0.809 178.137 177.300 0.046 0.000 1.153 92 P CA 1.713 64.840 63.100 0.045 0.000 0.865 92 P CB 0.117 31.830 31.700 0.022 0.000 0.788 93 S N -1.202 114.518 115.700 0.032 0.000 2.441 93 S HA -0.143 4.327 4.470 0.000 0.000 0.242 93 S C 0.780 175.386 174.600 0.011 0.000 1.018 93 S CA 0.916 59.125 58.200 0.015 0.000 0.988 93 S CB -0.844 62.359 63.200 0.005 0.000 0.778 93 S HN 0.124 nan 8.310 nan 0.000 0.498 94 L N 1.592 122.838 121.223 0.038 0.000 2.314 94 L HA 0.357 4.697 4.340 0.000 0.000 0.275 94 L C 0.915 177.883 176.870 0.164 0.000 1.068 94 L CA -0.162 54.688 54.840 0.018 0.000 0.894 94 L CB 0.981 42.999 42.059 -0.068 0.000 1.275 94 L HN -0.064 nan 8.230 nan 0.000 0.432 95 Q N 0.487 120.348 119.800 0.102 0.000 2.287 95 Q HA 0.082 4.423 4.340 0.000 0.000 0.201 95 Q C 0.743 176.853 176.000 0.184 0.000 0.946 95 Q CA 0.725 56.606 55.803 0.130 0.000 0.868 95 Q CB 0.747 29.520 28.738 0.058 0.000 0.967 95 Q HN 0.567 nan 8.270 nan 0.000 0.516 96 T N -0.176 114.442 114.554 0.108 0.000 2.930 96 T HA 0.557 4.907 4.350 0.000 0.000 0.313 96 T C -1.260 173.446 174.700 0.009 0.000 1.019 96 T CA -0.687 61.477 62.100 0.107 0.000 1.004 96 T CB 0.662 69.572 68.868 0.069 0.000 0.987 96 T HN -0.109 nan 8.240 nan 0.000 0.456 97 V N 5.283 125.182 119.914 -0.025 0.000 2.398 97 V HA 0.460 4.580 4.120 0.000 0.000 0.286 97 V C 0.602 176.676 176.094 -0.032 0.000 1.026 97 V CA -0.675 61.514 62.300 -0.184 0.000 0.868 97 V CB 1.713 33.133 31.823 -0.671 0.000 0.982 97 V HN 0.980 nan 8.190 nan 0.000 0.443 98 T N 6.716 121.260 114.554 -0.017 0.000 2.738 98 T HA 0.420 4.770 4.350 0.000 0.000 0.298 98 T C -0.316 174.428 174.700 0.075 0.000 0.962 98 T CA -0.214 61.913 62.100 0.044 0.000 0.972 98 T CB 0.615 69.513 68.868 0.050 0.000 0.928 98 T HN 0.267 nan 8.240 nan 0.000 0.474 99 L N 4.858 126.147 121.223 0.110 0.000 2.326 99 L HA 0.536 4.876 4.340 0.000 0.000 0.278 99 L C -0.566 176.590 176.870 0.478 0.000 1.092 99 L CA -0.361 54.611 54.840 0.220 0.000 0.810 99 L CB 0.584 42.646 42.059 0.005 0.000 1.153 99 L HN 0.558 nan 8.230 nan 0.000 0.439 100 L N 5.521 127.019 121.223 0.459 0.000 2.346 100 L HA 0.624 4.964 4.340 0.000 0.000 0.274 100 L C -0.842 175.919 176.870 -0.182 0.000 1.007 100 L CA -0.561 54.411 54.840 0.221 0.000 0.818 100 L CB 1.930 44.049 42.059 0.100 0.000 1.284 100 L HN 0.443 nan 8.230 nan 0.000 0.424 101 L N 3.285 124.191 121.223 -0.530 0.000 2.526 101 L HA 0.503 4.843 4.340 0.000 0.000 0.263 101 L C -1.471 175.157 176.870 -0.403 0.000 0.943 101 L CA -0.510 53.841 54.840 -0.815 0.000 0.859 101 L CB 2.462 43.336 42.059 -1.974 0.000 1.313 101 L HN 0.647 nan 8.230 nan 0.000 0.406 102 K N 3.718 123.962 120.400 -0.261 0.000 2.541 102 K HA 0.833 5.153 4.320 0.000 0.000 0.250 102 K C -1.678 174.852 176.600 -0.116 0.000 0.950 102 K CA -0.308 55.891 56.287 -0.146 0.000 0.805 102 K CB 2.161 34.608 32.500 -0.089 0.000 1.166 102 K HN 0.655 nan 8.250 nan 0.000 0.430 103 A N 3.670 126.436 122.820 -0.089 0.000 2.449 103 A HA 0.665 4.985 4.320 0.000 0.000 0.302 103 A C -1.470 176.092 177.584 -0.037 0.000 1.048 103 A CA -0.703 51.298 52.037 -0.059 0.000 0.708 103 A CB 1.603 20.569 19.000 -0.056 0.000 1.274 103 A HN 0.739 nan 8.150 nan 0.000 0.410 104 E N -0.041 120.144 120.200 -0.025 0.000 2.359 104 E HA 0.696 5.046 4.350 0.000 0.000 0.266 104 E C 0.518 177.112 176.600 -0.010 0.000 0.920 104 E CA 0.442 56.832 56.400 -0.017 0.000 0.788 104 E CB 1.876 31.566 29.700 -0.017 0.000 1.279 104 E HN 1.879 nan 8.360 nan 0.000 0.438 105 G N 1.391 110.187 108.800 -0.007 0.000 2.641 105 G HA2 -0.222 3.738 3.960 0.000 0.000 0.254 105 G HA3 -0.222 3.738 3.960 0.000 0.000 0.254 105 G C -1.972 172.929 174.900 0.002 0.000 1.315 105 G CA -0.579 44.519 45.100 -0.003 0.000 0.907 105 G HN 0.535 nan 8.290 nan 0.000 0.572 106 P HA 0.101 nan 4.420 nan 0.000 0.314 106 P C 0.246 177.554 177.300 0.013 0.000 1.521 106 P CA 1.485 64.590 63.100 0.008 0.000 0.754 106 P CB -0.644 31.060 31.700 0.006 0.000 1.692 107 K N -0.981 119.428 120.400 0.015 0.000 2.267 107 K HA 0.412 4.732 4.320 0.000 0.000 0.246 107 K C -0.575 176.050 176.600 0.041 0.000 0.954 107 K CA -0.903 55.396 56.287 0.020 0.000 0.824 107 K CB 1.937 34.442 32.500 0.009 0.000 1.167 107 K HN -0.105 nan 8.250 nan 0.000 0.431 108 E N 1.722 121.953 120.200 0.052 0.000 2.259 108 E HA 0.155 4.505 4.350 0.000 0.000 0.281 108 E C -0.734 175.915 176.600 0.081 0.000 1.027 108 E CA -0.909 55.555 56.400 0.107 0.000 0.838 108 E CB 1.760 31.509 29.700 0.082 0.000 1.066 108 E HN 0.311 nan 8.360 nan 0.000 0.401 109 V N 4.290 124.283 119.914 0.131 0.000 2.334 109 V HA 0.181 4.301 4.120 0.000 0.000 0.267 109 V C 0.221 176.398 176.094 0.138 0.000 1.040 109 V CA -0.371 61.988 62.300 0.099 0.000 0.866 109 V CB 0.290 32.162 31.823 0.081 0.000 1.019 109 V HN 0.552 nan 8.190 nan 0.000 0.468 110 K N 2.634 123.081 120.400 0.079 0.000 2.210 110 K HA 0.722 5.042 4.320 0.000 0.000 0.236 110 K C 1.300 177.994 176.600 0.156 0.000 1.016 110 K CA -0.190 56.143 56.287 0.078 0.000 0.913 110 K CB 1.491 33.983 32.500 -0.015 0.000 1.141 110 K HN 0.538 nan 8.250 nan 0.000 0.462 111 A N 1.100 124.014 122.820 0.157 0.000 2.067 111 A HA -0.149 4.171 4.320 0.000 0.000 0.219 111 A C 1.775 179.496 177.584 0.228 0.000 1.158 111 A CA 1.274 53.441 52.037 0.217 0.000 0.661 111 A CB -0.607 18.453 19.000 0.098 0.000 0.801 111 A HN 0.784 nan 8.150 nan 0.000 0.452 112 R N -0.491 120.094 120.500 0.140 0.000 2.237 112 R HA -0.062 4.278 4.340 0.000 0.000 0.219 112 R C 0.433 176.810 176.300 0.129 0.000 1.080 112 R CA 1.464 57.634 56.100 0.116 0.000 0.995 112 R CB -0.611 29.728 30.300 0.065 0.000 0.875 112 R HN 0.218 nan 8.270 nan 0.000 0.462 113 D N 0.271 120.751 120.400 0.133 0.000 2.348 113 D HA 0.003 4.643 4.640 0.000 0.000 0.216 113 D C -0.365 175.940 176.300 0.009 0.000 0.970 113 D CA 0.577 54.607 54.000 0.049 0.000 0.889 113 D CB -0.067 40.732 40.800 -0.003 0.000 0.912 113 D HN 0.074 nan 8.370 nan 0.000 0.524 114 F N 0.906 120.874 119.950 0.030 0.000 2.484 114 F HA 0.118 4.645 4.527 0.000 0.000 0.360 114 F C 0.610 176.427 175.800 0.027 0.000 1.101 114 F CA -1.192 56.827 58.000 0.033 0.000 1.251 114 F CB 0.405 39.431 39.000 0.042 0.000 1.132 114 F HN -0.161 nan 8.300 nan 0.000 0.570 115 L N 4.657 125.949 121.223 0.115 0.000 2.513 115 L HA 0.344 4.684 4.340 0.000 0.000 0.272 115 L C -2.622 174.318 176.870 0.118 0.000 1.187 115 L CA -1.580 53.310 54.840 0.084 0.000 0.895 115 L CB -0.895 41.191 42.059 0.044 0.000 1.147 115 L HN 0.282 nan 8.230 nan 0.000 0.483 116 P HA 0.133 nan 4.420 nan 0.000 0.265 116 P C -0.827 176.503 177.300 0.051 0.000 1.187 116 P CA -0.041 63.102 63.100 0.073 0.000 0.766 116 P CB 0.844 32.576 31.700 0.053 0.000 0.820 117 V N 2.707 122.644 119.914 0.038 0.000 2.555 117 V HA 0.377 4.497 4.120 0.000 0.000 0.302 117 V C 1.253 177.343 176.094 -0.007 0.000 1.038 117 V CA -0.147 62.153 62.300 0.001 0.000 0.887 117 V CB 1.140 32.941 31.823 -0.037 0.000 0.991 117 V HN 0.702 nan 8.190 nan 0.000 0.434 118 A N 3.375 126.186 122.820 -0.015 0.000 1.873 118 A HA -0.261 4.059 4.320 0.000 0.000 0.219 118 A C 1.460 179.040 177.584 -0.006 0.000 1.269 118 A CA 2.835 54.866 52.037 -0.009 0.000 0.671 118 A CB -0.692 18.299 19.000 -0.016 0.000 0.842 118 A HN 0.930 nan 8.150 nan 0.000 0.460 119 D N -1.771 118.613 120.400 -0.027 0.000 2.340 119 D HA 0.298 4.938 4.640 0.000 0.000 0.220 119 D C -0.168 176.148 176.300 0.027 0.000 1.039 119 D CA 0.117 54.114 54.000 -0.005 0.000 0.866 119 D CB 0.370 41.159 40.800 -0.019 0.000 0.913 119 D HN 0.194 nan 8.370 nan 0.000 0.523 120 V N 0.849 120.765 119.914 0.004 0.000 2.547 120 V HA 0.347 4.467 4.120 0.000 0.000 0.299 120 V C -0.017 176.151 176.094 0.122 0.000 1.040 120 V CA -0.836 61.526 62.300 0.103 0.000 0.913 120 V CB 2.257 34.056 31.823 -0.040 0.000 0.992 120 V HN -0.002 nan 8.190 nan 0.000 0.449 121 E N 3.575 123.877 120.200 0.170 0.000 2.293 121 E HA 0.509 4.859 4.350 0.000 0.000 0.270 121 E C -1.756 174.906 176.600 0.104 0.000 0.879 121 E CA -0.714 55.753 56.400 0.111 0.000 0.756 121 E CB 2.301 32.055 29.700 0.089 0.000 1.208 121 E HN 0.632 nan 8.360 nan 0.000 0.428 122 I N 5.171 125.786 120.570 0.075 0.000 2.328 122 I HA 0.146 4.316 4.170 0.000 0.000 0.287 122 I C 1.464 177.607 176.117 0.043 0.000 1.012 122 I CA -0.427 60.905 61.300 0.053 0.000 1.195 122 I CB 1.156 39.184 38.000 0.047 0.000 1.350 122 I HN 0.500 nan 8.210 nan 0.000 0.464 123 M N 3.298 122.919 119.600 0.034 0.000 2.492 123 M HA 0.024 4.504 4.480 0.000 0.000 0.262 123 M C 0.772 177.089 176.300 0.027 0.000 1.090 123 M CA 0.898 56.216 55.300 0.031 0.000 1.110 123 M CB -0.482 32.135 32.600 0.027 0.000 1.407 123 M HN 0.498 nan 8.290 nan 0.000 0.470 124 N N 0.950 119.663 118.700 0.022 0.000 3.025 124 N HA 0.164 4.904 4.740 0.000 0.000 0.315 124 N C -2.102 173.425 175.510 0.029 0.000 1.511 124 N CA -1.239 51.824 53.050 0.021 0.000 1.097 124 N CB 0.887 39.381 38.487 0.011 0.000 1.395 124 N HN 0.026 nan 8.380 nan 0.000 0.511 125 P HA -0.046 nan 4.420 nan 0.000 0.213 125 P C 0.587 177.907 177.300 0.033 0.000 1.170 125 P CA 1.102 64.227 63.100 0.042 0.000 0.893 125 P CB 0.335 32.058 31.700 0.038 0.000 0.784 126 D N -0.733 119.676 120.400 0.015 0.000 2.392 126 D HA -0.038 4.602 4.640 0.000 0.000 0.228 126 D C 0.876 177.170 176.300 -0.009 0.000 1.003 126 D CA 0.230 54.224 54.000 -0.010 0.000 0.917 126 D CB -0.453 40.338 40.800 -0.015 0.000 0.890 126 D HN 0.104 nan 8.370 nan 0.000 0.532 127 L N 1.840 123.079 121.223 0.025 0.000 2.543 127 L HA -0.061 4.279 4.340 0.000 0.000 0.285 127 L C 0.091 177.016 176.870 0.092 0.000 1.236 127 L CA 0.335 55.208 54.840 0.054 0.000 0.871 127 L CB 0.304 42.395 42.059 0.054 0.000 1.121 127 L HN -0.019 nan 8.230 nan 0.000 0.501 128 H N 5.461 124.551 119.070 0.034 0.000 2.652 128 H HA 0.258 4.814 4.556 0.000 0.000 0.298 128 H C 0.653 176.008 175.328 0.046 0.000 1.076 128 H CA -0.427 55.644 56.048 0.038 0.000 1.360 128 H CB 0.914 30.691 29.762 0.026 0.000 1.421 128 H HN 0.543 nan 8.280 nan 0.000 0.464 129 I N 2.328 123.095 120.570 0.329 0.000 2.364 129 I HA 0.182 4.352 4.170 0.000 0.000 0.241 129 I C 1.043 177.221 176.117 0.101 0.000 1.082 129 I CA 0.753 62.165 61.300 0.186 0.000 1.401 129 I CB -0.625 37.497 38.000 0.204 0.000 1.126 129 I HN 0.534 nan 8.210 nan 0.000 0.429 130 A N 0.075 122.973 122.820 0.130 0.000 2.599 130 A HA 0.601 4.921 4.320 0.000 0.000 0.290 130 A C -0.652 176.955 177.584 0.039 0.000 1.101 130 A CA -0.237 51.802 52.037 0.003 0.000 0.674 130 A CB 0.960 19.976 19.000 0.026 0.000 1.277 130 A HN 0.182 nan 8.150 nan 0.000 0.419 131 T N -0.477 114.063 114.554 -0.025 0.000 2.809 131 T HA 0.587 4.937 4.350 0.000 0.000 0.296 131 T C -0.849 173.860 174.700 0.015 0.000 1.015 131 T CA -0.348 61.765 62.100 0.021 0.000 0.954 131 T CB 0.555 69.410 68.868 -0.022 0.000 0.950 131 T HN 0.691 nan 8.240 nan 0.000 0.450 132 L N 2.885 124.125 121.223 0.029 0.000 2.289 132 L HA 0.533 4.873 4.340 0.000 0.000 0.285 132 L C 1.020 177.897 176.870 0.012 0.000 1.049 132 L CA -0.204 54.645 54.840 0.014 0.000 0.804 132 L CB 1.410 43.477 42.059 0.013 0.000 1.195 132 L HN 0.835 nan 8.230 nan 0.000 0.428 133 E N 2.384 122.586 120.200 0.004 0.000 2.025 133 E HA 0.146 4.496 4.350 0.000 0.000 0.198 133 E C -0.446 176.155 176.600 0.002 0.000 0.955 133 E CA 0.830 57.231 56.400 0.003 0.000 0.862 133 E CB 0.379 30.078 29.700 -0.002 0.000 0.837 133 E HN 0.572 nan 8.360 nan 0.000 0.488 134 E N -1.756 118.443 120.200 -0.001 0.000 2.366 134 E HA 0.331 4.681 4.350 0.000 0.000 0.278 134 E C -0.438 176.159 176.600 -0.004 0.000 0.923 134 E CA -0.065 56.334 56.400 -0.002 0.000 0.761 134 E CB 1.673 31.371 29.700 -0.002 0.000 1.231 134 E HN 0.561 nan 8.360 nan 0.000 0.443 135 G N 1.662 110.459 108.800 -0.005 0.000 2.321 135 G HA2 -0.270 3.690 3.960 0.000 0.000 0.287 135 G HA3 -0.270 3.690 3.960 0.000 0.000 0.287 135 G C 0.526 175.421 174.900 -0.008 0.000 1.018 135 G CA 0.453 45.549 45.100 -0.006 0.000 0.855 135 G HN 0.587 nan 8.290 nan 0.000 0.507 136 G N -0.394 108.402 108.800 -0.007 0.000 2.391 136 G HA2 0.523 4.483 3.960 0.000 0.000 0.305 136 G HA3 0.523 4.483 3.960 0.000 0.000 0.305 136 G C 0.081 174.973 174.900 -0.012 0.000 1.072 136 G CA -0.485 44.610 45.100 -0.008 0.000 1.016 136 G HN 0.489 nan 8.290 nan 0.000 0.418 137 R N 3.290 123.781 120.500 -0.016 0.000 2.288 137 R HA 0.456 4.796 4.340 0.000 0.000 0.326 137 R C -0.543 175.741 176.300 -0.027 0.000 0.959 137 R CA -0.618 55.470 56.100 -0.021 0.000 0.834 137 R CB 0.658 30.946 30.300 -0.020 0.000 1.157 137 R HN 0.557 nan 8.270 nan 0.000 0.470 138 L N 2.213 123.418 121.223 -0.031 0.000 2.406 138 L HA 0.635 4.975 4.340 0.000 0.000 0.270 138 L C -1.510 175.329 176.870 -0.051 0.000 0.982 138 L CA -0.980 53.839 54.840 -0.036 0.000 0.843 138 L CB 1.859 43.904 42.059 -0.023 0.000 1.225 138 L HN 0.402 nan 8.230 nan 0.000 0.412 139 N N 6.700 125.368 118.700 -0.053 0.000 2.483 139 N HA 0.657 5.397 4.740 0.000 0.000 0.267 139 N C -0.966 174.522 175.510 -0.038 0.000 0.998 139 N CA -0.437 52.582 53.050 -0.052 0.000 0.918 139 N CB 1.487 39.953 38.487 -0.036 0.000 1.215 139 N HN 0.841 nan 8.380 nan 0.000 0.500 140 M N 0.840 120.430 119.600 -0.017 0.000 2.631 140 M HA 0.595 5.076 4.480 0.000 0.000 0.288 140 M C -1.247 175.144 176.300 0.151 0.000 1.260 140 M CA -0.671 54.669 55.300 0.066 0.000 0.842 140 M CB 1.475 34.131 32.600 0.092 0.000 1.743 140 M HN 0.365 nan 8.290 nan 0.000 0.461 141 E N 1.443 121.785 120.200 0.238 0.000 2.235 141 E HA 0.574 4.924 4.350 0.000 0.000 0.252 141 E C -0.783 175.969 176.600 0.254 0.000 0.886 141 E CA -1.075 55.481 56.400 0.260 0.000 0.767 141 E CB 1.814 31.650 29.700 0.227 0.000 1.205 141 E HN 0.608 nan 8.360 nan 0.000 0.421 142 V N 1.008 121.088 119.914 0.276 0.000 2.333 142 V HA 0.462 4.582 4.120 0.000 0.000 0.274 142 V C 0.313 176.466 176.094 0.098 0.000 1.028 142 V CA -0.955 61.442 62.300 0.162 0.000 0.851 142 V CB 1.110 32.990 31.823 0.096 0.000 1.000 142 V HN 0.772 nan 8.190 nan 0.000 0.456 143 R N 3.892 124.444 120.500 0.088 0.000 2.738 143 R HA 0.639 4.979 4.340 0.000 0.000 0.268 143 R C -1.120 175.223 176.300 0.072 0.000 1.062 143 R CA -0.145 56.000 56.100 0.075 0.000 1.158 143 R CB 1.249 31.588 30.300 0.065 0.000 1.046 143 R HN 0.729 nan 8.270 nan 0.000 0.493 144 V N 2.437 122.428 119.914 0.128 0.000 2.851 144 V HA 0.368 4.488 4.120 0.000 0.000 0.307 144 V C -1.236 175.040 176.094 0.304 0.000 1.129 144 V CA -0.897 61.528 62.300 0.208 0.000 0.932 144 V CB 2.209 34.247 31.823 0.359 0.000 1.024 144 V HN 0.905 nan 8.190 nan 0.000 0.426 145 D N 1.130 121.701 120.400 0.284 0.000 2.592 145 D HA 0.713 5.353 4.640 0.000 0.000 0.263 145 D C -0.770 175.709 176.300 0.297 0.000 1.132 145 D CA -0.881 53.313 54.000 0.324 0.000 0.996 145 D CB 1.806 42.797 40.800 0.318 0.000 1.442 145 D HN 0.661 nan 8.370 nan 0.000 0.486 146 R N 0.118 120.645 120.500 0.044 0.000 2.310 146 R HA 0.828 5.168 4.340 0.000 0.000 0.324 146 R C -0.042 175.834 176.300 -0.707 0.000 0.955 146 R CA -0.931 55.021 56.100 -0.247 0.000 0.830 146 R CB 1.622 31.842 30.300 -0.133 0.000 1.154 146 R HN 0.411 nan 8.270 nan 0.000 0.458 147 G N 1.061 108.898 108.800 -1.605 0.000 2.815 147 G HA2 0.601 4.561 3.960 0.000 0.000 0.305 147 G HA3 0.601 4.561 3.960 0.000 0.000 0.305 147 G C -1.259 173.011 174.900 -1.049 0.000 1.277 147 G CA -0.441 43.605 45.100 -1.756 0.000 0.795 147 G HN 0.569 nan 8.290 nan 0.000 0.528 148 V N -2.648 116.959 119.914 -0.511 0.000 2.760 148 V HA 0.905 5.025 4.120 0.000 0.000 0.309 148 V C 0.724 176.918 176.094 0.167 0.000 1.077 148 V CA 0.392 62.650 62.300 -0.070 0.000 0.910 148 V CB 0.720 32.508 31.823 -0.059 0.000 1.008 148 V HN 2.717 nan 8.190 nan 0.000 0.424 149 G N 2.675 111.609 108.800 0.224 0.000 2.553 149 G HA2 -0.191 3.769 3.960 0.000 0.000 0.242 149 G HA3 -0.191 3.769 3.960 0.000 0.000 0.242 149 G C -0.992 174.108 174.900 0.333 0.000 1.277 149 G CA 0.550 45.794 45.100 0.238 0.000 0.910 149 G HN 2.215 nan 8.290 nan 0.000 0.576 150 Y N 0.071 120.445 120.300 0.122 0.000 2.352 150 Y HA 0.649 5.199 4.550 0.000 0.000 0.339 150 Y C -0.199 175.750 175.900 0.082 0.000 0.992 150 Y CA -1.239 56.904 58.100 0.071 0.000 1.100 150 Y CB 1.907 40.390 38.460 0.038 0.000 1.192 150 Y HN 0.675 nan 8.280 nan 0.000 0.458 151 V N 9.240 128.850 119.914 -0.507 0.000 2.380 151 V HA 0.359 4.479 4.120 0.000 0.000 0.286 151 V C -2.359 173.342 176.094 -0.654 0.000 1.015 151 V CA -2.148 59.869 62.300 -0.471 0.000 0.834 151 V CB 1.529 33.309 31.823 -0.071 0.000 1.009 151 V HN 0.723 nan 8.190 nan 0.000 0.428 152 P HA 0.052 nan 4.420 nan 0.000 0.265 152 P C 0.831 178.065 177.300 -0.109 0.000 1.187 152 P CA 0.249 63.117 63.100 -0.385 0.000 0.766 152 P CB 0.855 32.417 31.700 -0.231 0.000 0.820 153 A N 3.252 126.060 122.820 -0.019 0.000 2.084 153 A HA -0.253 4.067 4.320 0.000 0.000 0.221 153 A C 2.083 179.509 177.584 -0.263 0.000 1.161 153 A CA 1.761 53.776 52.037 -0.036 0.000 0.653 153 A CB -1.029 17.972 19.000 0.002 0.000 0.802 153 A HN 0.655 nan 8.150 nan 0.000 0.457 154 E N -0.319 119.787 120.200 -0.157 0.000 2.072 154 E HA -0.164 4.186 4.350 0.000 0.000 0.190 154 E C 1.979 178.484 176.600 -0.159 0.000 0.982 154 E CA 1.154 57.462 56.400 -0.154 0.000 0.803 154 E CB -0.074 29.571 29.700 -0.090 0.000 0.755 154 E HN 0.626 nan 8.360 nan 0.000 0.453 155 K N -0.597 119.731 120.400 -0.120 0.000 2.032 155 K HA -0.224 4.096 4.320 0.000 0.000 0.209 155 K C 2.233 178.810 176.600 -0.038 0.000 1.048 155 K CA 2.038 58.284 56.287 -0.069 0.000 0.927 155 K CB -0.228 32.238 32.500 -0.056 0.000 0.712 155 K HN 0.398 nan 8.250 nan 0.000 0.441 156 H N -1.774 117.269 119.070 -0.044 0.000 2.370 156 H HA 0.180 4.736 4.556 0.000 0.000 0.304 156 H C 0.761 176.079 175.328 -0.016 0.000 1.055 156 H CA 0.710 56.747 56.048 -0.018 0.000 1.373 156 H CB -0.452 29.309 29.762 -0.001 0.000 1.423 156 H HN 0.159 nan 8.280 nan 0.000 0.533 157 G N 2.341 110.642 108.800 -0.832 0.000 2.342 157 G HA2 -0.230 3.730 3.960 0.000 0.000 0.267 157 G HA3 -0.230 3.730 3.960 0.000 0.000 0.267 157 G C -0.371 174.478 174.900 -0.085 0.000 0.922 157 G CA 0.279 45.121 45.100 -0.430 0.000 1.342 157 G HN 0.389 nan 8.290 nan 0.000 0.430 158 I N 1.774 122.423 120.570 0.132 0.000 2.638 158 I HA 0.303 4.473 4.170 0.000 0.000 0.286 158 I C 0.836 177.006 176.117 0.088 0.000 1.088 158 I CA -0.376 61.065 61.300 0.235 0.000 1.397 158 I CB 1.401 39.588 38.000 0.312 0.000 1.414 158 I HN 0.522 nan 8.210 nan 0.000 0.566 159 K N 4.820 125.252 120.400 0.054 0.000 2.842 159 K HA 0.329 4.649 4.320 0.000 0.000 0.176 159 K C -0.468 176.124 176.600 -0.013 0.000 1.080 159 K CA -0.502 55.791 56.287 0.010 0.000 0.954 159 K CB 0.872 33.371 32.500 -0.002 0.000 1.203 159 K HN 0.316 nan 8.250 nan 0.000 0.611 160 D N 1.238 121.624 120.400 -0.024 0.000 2.146 160 D HA -0.016 4.624 4.640 0.000 0.000 0.209 160 D C -0.052 176.164 176.300 -0.140 0.000 0.973 160 D CA 1.019 54.981 54.000 -0.063 0.000 0.860 160 D CB 0.333 41.102 40.800 -0.052 0.000 1.015 160 D HN 0.229 nan 8.370 nan 0.000 0.465 161 R N -0.002 120.364 120.500 -0.224 0.000 2.599 161 R HA 0.254 4.594 4.340 0.000 0.000 0.295 161 R C 0.755 176.946 176.300 -0.182 0.000 0.963 161 R CA -0.511 55.367 56.100 -0.370 0.000 0.883 161 R CB 1.768 31.431 30.300 -1.060 0.000 1.171 161 R HN -0.087 nan 8.270 nan 0.000 0.450 162 I N 2.159 122.667 120.570 -0.103 0.000 2.315 162 I HA -0.242 3.928 4.170 0.000 0.000 0.251 162 I C 0.344 176.486 176.117 0.041 0.000 1.125 162 I CA 1.993 63.280 61.300 -0.022 0.000 1.392 162 I CB -0.130 37.864 38.000 -0.010 0.000 1.065 162 I HN 0.693 nan 8.210 nan 0.000 0.424 163 N N 0.441 119.238 118.700 0.162 0.000 2.322 163 N HA 0.285 5.025 4.740 0.000 0.000 0.194 163 N C 0.530 176.222 175.510 0.304 0.000 1.126 163 N CA 0.191 53.387 53.050 0.243 0.000 0.845 163 N CB 0.105 38.800 38.487 0.347 0.000 0.976 163 N HN 0.457 nan 8.380 nan 0.000 0.475 164 A N 1.292 124.301 122.820 0.313 0.000 2.346 164 A HA 0.497 4.817 4.320 0.000 0.000 0.252 164 A C 0.077 177.738 177.584 0.128 0.000 1.089 164 A CA -0.251 51.966 52.037 0.299 0.000 0.797 164 A CB 0.158 19.274 19.000 0.192 0.000 1.047 164 A HN 0.312 nan 8.150 nan 0.000 0.494 165 I N -1.554 119.085 120.570 0.115 0.000 2.499 165 I HA 0.543 4.713 4.170 0.000 0.000 0.288 165 I C -2.928 173.234 176.117 0.075 0.000 1.048 165 I CA -2.604 58.731 61.300 0.059 0.000 1.062 165 I CB 2.110 40.138 38.000 0.047 0.000 1.238 165 I HN 0.245 nan 8.210 nan 0.000 0.426 166 P HA 0.310 nan 4.420 nan 0.000 0.272 166 P C -0.653 176.721 177.300 0.123 0.000 1.230 166 P CA -0.252 62.925 63.100 0.128 0.000 0.788 166 P CB 1.178 32.835 31.700 -0.071 0.000 0.949 167 V N 0.779 120.810 119.914 0.195 0.000 3.001 167 V HA 0.302 4.422 4.120 0.000 0.000 0.314 167 V C -0.267 175.903 176.094 0.127 0.000 1.099 167 V CA -0.853 61.514 62.300 0.112 0.000 0.989 167 V CB 1.969 33.826 31.823 0.056 0.000 1.040 167 V HN 0.440 nan 8.190 nan 0.000 0.434 168 D N 2.032 122.491 120.400 0.099 0.000 2.414 168 D HA 0.394 5.034 4.640 0.000 0.000 0.242 168 D C 0.124 176.450 176.300 0.044 0.000 1.129 168 D CA 0.153 54.237 54.000 0.139 0.000 0.885 168 D CB 1.471 42.449 40.800 0.296 0.000 1.198 168 D HN 0.776 nan 8.370 nan 0.000 0.437 169 A N 1.582 124.373 122.820 -0.048 0.000 2.260 169 A HA 0.390 4.710 4.320 0.000 0.000 0.312 169 A C 0.289 177.798 177.584 -0.125 0.000 1.321 169 A CA -0.789 51.041 52.037 -0.345 0.000 0.928 169 A CB 0.190 18.823 19.000 -0.612 0.000 1.158 169 A HN 0.405 nan 8.150 nan 0.000 0.542 170 V N 0.707 120.496 119.914 -0.207 0.000 2.154 170 V HA 0.417 4.537 4.120 0.000 0.000 0.265 170 V C -0.610 175.449 176.094 -0.059 0.000 1.293 170 V CA -0.387 61.880 62.300 -0.055 0.000 1.205 170 V CB -0.991 30.800 31.823 -0.053 0.000 1.306 170 V HN 0.544 nan 8.190 nan 0.000 0.479 171 F N 2.496 122.484 119.950 0.064 0.000 2.668 171 F HA 0.565 5.092 4.527 0.000 0.000 0.365 171 F C 1.052 176.859 175.800 0.011 0.000 1.165 171 F CA 0.172 58.182 58.000 0.017 0.000 1.344 171 F CB -0.471 38.538 39.000 0.014 0.000 1.658 171 F HN 0.621 nan 8.300 nan 0.000 0.620 172 S N 0.430 116.239 115.700 0.182 0.000 2.563 172 S HA 0.368 4.838 4.470 0.000 0.000 0.279 172 S C -2.253 172.395 174.600 0.082 0.000 1.155 172 S CA -0.880 57.393 58.200 0.122 0.000 0.928 172 S CB 1.562 64.832 63.200 0.117 0.000 1.107 172 S HN -0.031 nan 8.310 nan 0.000 0.462 173 P HA 0.083 nan 4.420 nan 0.000 0.229 173 P C -0.093 177.257 177.300 0.084 0.000 1.160 173 P CA 0.404 63.540 63.100 0.060 0.000 0.777 173 P CB 0.204 31.931 31.700 0.045 0.000 0.814 174 V N 1.100 121.070 119.914 0.093 0.000 2.530 174 V HA 0.067 4.187 4.120 0.000 0.000 0.282 174 V C 1.580 177.746 176.094 0.120 0.000 1.048 174 V CA 0.182 62.554 62.300 0.120 0.000 0.997 174 V CB 1.191 33.083 31.823 0.115 0.000 0.987 174 V HN -0.000 nan 8.190 nan 0.000 0.477 175 R N 3.479 124.074 120.500 0.157 0.000 2.062 175 R HA 0.226 4.566 4.340 0.000 0.000 0.218 175 R C 0.699 177.072 176.300 0.122 0.000 1.161 175 R CA 0.779 56.949 56.100 0.117 0.000 0.994 175 R CB -0.003 30.361 30.300 0.108 0.000 0.888 175 R HN 0.838 nan 8.270 nan 0.000 0.442 176 R N -0.593 120.039 120.500 0.221 0.000 2.707 176 R HA 0.517 4.857 4.340 0.000 0.000 0.272 176 R C -0.811 175.658 176.300 0.281 0.000 1.011 176 R CA -0.840 55.386 56.100 0.211 0.000 0.893 176 R CB 1.689 32.090 30.300 0.167 0.000 1.233 176 R HN -0.090 nan 8.270 nan 0.000 0.464 177 V N -1.117 118.919 119.914 0.204 0.000 2.815 177 V HA 1.023 5.143 4.120 0.000 0.000 0.314 177 V C -0.595 175.593 176.094 0.157 0.000 1.064 177 V CA -0.364 62.051 62.300 0.193 0.000 0.952 177 V CB 1.471 33.402 31.823 0.180 0.000 1.020 177 V HN 1.190 nan 8.190 nan 0.000 0.439 178 A N 3.970 126.878 122.820 0.146 0.000 2.513 178 A HA 0.874 5.194 4.320 0.000 0.000 0.296 178 A C -1.199 176.447 177.584 0.104 0.000 1.052 178 A CA -0.421 51.645 52.037 0.050 0.000 0.714 178 A CB 1.407 20.471 19.000 0.105 0.000 1.279 178 A HN 2.125 nan 8.150 nan 0.000 0.397 179 F N -0.132 119.859 119.950 0.069 0.000 2.578 179 F HA 0.823 5.350 4.527 0.000 0.000 0.311 179 F C -0.604 175.229 175.800 0.053 0.000 1.094 179 F CA -0.912 57.123 58.000 0.059 0.000 0.923 179 F CB 1.453 40.490 39.000 0.062 0.000 1.230 179 F HN 0.560 nan 8.300 nan 0.000 0.450 180 Q N 2.129 122.118 119.800 0.315 0.000 2.365 180 Q HA 0.738 5.078 4.340 0.000 0.000 0.269 180 Q C -1.459 174.681 176.000 0.234 0.000 1.061 180 Q CA -1.378 54.554 55.803 0.216 0.000 0.816 180 Q CB 3.259 32.064 28.738 0.112 0.000 1.325 180 Q HN 0.635 nan 8.270 nan 0.000 0.446 181 V N 2.150 122.185 119.914 0.201 0.000 2.276 181 V HA 0.171 4.291 4.120 0.000 0.000 0.268 181 V C -0.382 175.775 176.094 0.104 0.000 1.032 181 V CA -0.632 61.758 62.300 0.151 0.000 0.810 181 V CB 0.238 32.156 31.823 0.159 0.000 1.060 181 V HN 0.740 nan 8.190 nan 0.000 0.446 182 E N 1.188 121.438 120.200 0.083 0.000 2.248 182 E HA 0.532 4.882 4.350 0.000 0.000 0.272 182 E C -1.156 175.476 176.600 0.052 0.000 1.008 182 E CA -1.009 55.428 56.400 0.062 0.000 0.856 182 E CB 1.460 31.190 29.700 0.051 0.000 1.120 182 E HN 0.344 nan 8.360 nan 0.000 0.397 183 D N 1.078 121.504 120.400 0.043 0.000 2.399 183 D HA 0.140 4.780 4.640 0.000 0.000 0.241 183 D C -0.544 175.773 176.300 0.028 0.000 1.133 183 D CA 0.523 54.544 54.000 0.035 0.000 0.890 183 D CB 1.278 42.095 40.800 0.030 0.000 1.201 183 D HN 0.403 nan 8.370 nan 0.000 0.432 184 T N 1.123 115.691 114.554 0.024 0.000 2.893 184 T HA 0.402 4.752 4.350 0.000 0.000 0.293 184 T C -0.947 173.760 174.700 0.012 0.000 1.027 184 T CA -0.894 61.216 62.100 0.018 0.000 0.988 184 T CB 0.982 69.861 68.868 0.018 0.000 1.043 184 T HN 0.233 nan 8.240 nan 0.000 0.461 185 R N 4.492 124.997 120.500 0.009 0.000 2.265 185 R HA 0.495 4.835 4.340 0.000 0.000 0.328 185 R C -1.143 175.159 176.300 0.002 0.000 0.969 185 R CA -0.626 55.478 56.100 0.005 0.000 0.832 185 R CB 0.752 31.055 30.300 0.006 0.000 1.139 185 R HN 0.661 nan 8.270 nan 0.000 0.457 186 L N 5.974 127.197 121.223 -0.001 0.000 2.295 186 L HA 0.347 4.687 4.340 0.000 0.000 0.281 186 L C 1.005 177.872 176.870 -0.005 0.000 1.018 186 L CA 0.244 55.082 54.840 -0.004 0.000 0.841 186 L CB 1.222 43.276 42.059 -0.007 0.000 1.218 186 L HN 0.953 nan 8.230 nan 0.000 0.424 187 G N 3.284 112.082 108.800 -0.003 0.000 2.713 187 G HA2 -0.516 3.444 3.960 0.000 0.000 0.368 187 G HA3 -0.516 3.444 3.960 0.000 0.000 0.368 187 G C 0.742 175.640 174.900 -0.004 0.000 1.095 187 G CA 1.408 46.506 45.100 -0.004 0.000 0.935 187 G HN 0.749 nan 8.290 nan 0.000 0.696 188 Q N 0.894 120.691 119.800 -0.005 0.000 1.891 188 Q HA -0.075 4.265 4.340 0.000 0.000 0.214 188 Q C 1.673 177.670 176.000 -0.005 0.000 0.995 188 Q CA 2.082 57.882 55.803 -0.005 0.000 0.866 188 Q CB -0.093 28.640 28.738 -0.008 0.000 0.931 188 Q HN 0.773 nan 8.270 nan 0.000 0.422 189 R N -0.253 120.243 120.500 -0.007 0.000 2.368 189 R HA 0.289 4.629 4.340 0.000 0.000 0.302 189 R C 0.480 176.778 176.300 -0.003 0.000 1.002 189 R CA 0.147 56.244 56.100 -0.005 0.000 0.929 189 R CB 1.241 31.536 30.300 -0.009 0.000 1.073 189 R HN 0.081 nan 8.270 nan 0.000 0.464 190 T N -0.172 114.383 114.554 0.001 0.000 2.894 190 T HA -0.110 4.240 4.350 0.000 0.000 0.258 190 T C 0.285 174.989 174.700 0.007 0.000 1.043 190 T CA 0.747 62.849 62.100 0.005 0.000 1.141 190 T CB -0.289 68.583 68.868 0.007 0.000 0.873 190 T HN 0.786 nan 8.240 nan 0.000 0.449 191 D N 2.625 123.029 120.400 0.008 0.000 2.455 191 D HA 0.154 4.794 4.640 0.000 0.000 0.265 191 D C -0.434 175.871 176.300 0.008 0.000 1.284 191 D CA 0.372 54.379 54.000 0.012 0.000 0.944 191 D CB 0.119 40.928 40.800 0.014 0.000 1.121 191 D HN 0.293 nan 8.370 nan 0.000 0.525 192 L N 1.785 123.017 121.223 0.015 0.000 2.513 192 L HA 0.247 4.587 4.340 0.000 0.000 0.261 192 L C -0.942 175.945 176.870 0.028 0.000 0.945 192 L CA -0.966 53.880 54.840 0.011 0.000 0.848 192 L CB 2.376 44.437 42.059 0.003 0.000 1.334 192 L HN 0.101 nan 8.230 nan 0.000 0.407 193 D N 2.233 122.654 120.400 0.034 0.000 2.232 193 D HA 0.334 4.974 4.640 0.000 0.000 0.242 193 D C -0.546 175.786 176.300 0.053 0.000 1.093 193 D CA -0.226 53.809 54.000 0.059 0.000 0.845 193 D CB 1.539 42.395 40.800 0.092 0.000 1.124 193 D HN 0.208 nan 8.370 nan 0.000 0.467 194 K N 3.429 123.865 120.400 0.061 0.000 2.449 194 K HA 0.355 4.675 4.320 0.000 0.000 0.257 194 K C -1.445 175.203 176.600 0.080 0.000 0.989 194 K CA -0.828 55.495 56.287 0.061 0.000 0.916 194 K CB 0.664 33.194 32.500 0.051 0.000 1.136 194 K HN 0.264 nan 8.250 nan 0.000 0.439 195 L N 4.379 125.653 121.223 0.085 0.000 2.264 195 L HA 0.424 4.764 4.340 0.000 0.000 0.289 195 L C -0.803 176.139 176.870 0.119 0.000 1.044 195 L CA 0.392 55.290 54.840 0.096 0.000 0.807 195 L CB 1.423 43.518 42.059 0.059 0.000 1.192 195 L HN 0.709 nan 8.230 nan 0.000 0.425 196 T N 5.004 119.640 114.554 0.136 0.000 2.881 196 T HA 0.561 4.911 4.350 0.000 0.000 0.291 196 T C -1.084 173.715 174.700 0.164 0.000 0.990 196 T CA -0.607 61.570 62.100 0.128 0.000 0.976 196 T CB 0.776 69.686 68.868 0.070 0.000 0.970 196 T HN 0.744 nan 8.240 nan 0.000 0.438 197 L N 3.840 125.174 121.223 0.185 0.000 2.341 197 L HA 0.745 5.085 4.340 0.000 0.000 0.278 197 L C -0.388 176.517 176.870 0.057 0.000 1.005 197 L CA -0.879 54.086 54.840 0.208 0.000 0.818 197 L CB 1.498 43.726 42.059 0.282 0.000 1.259 197 L HN 0.686 nan 8.230 nan 0.000 0.418 198 R N 5.559 126.035 120.500 -0.041 0.000 2.255 198 R HA 0.604 4.944 4.340 0.000 0.000 0.326 198 R C -1.121 175.057 176.300 -0.202 0.000 0.986 198 R CA -0.419 55.493 56.100 -0.313 0.000 0.847 198 R CB 1.221 31.339 30.300 -0.303 0.000 1.111 198 R HN 0.634 nan 8.270 nan 0.000 0.452 199 I N 2.829 123.202 120.570 -0.328 0.000 2.433 199 I HA 0.345 4.515 4.170 0.000 0.000 0.292 199 I C -0.383 175.629 176.117 -0.174 0.000 1.001 199 I CA -0.681 60.578 61.300 -0.068 0.000 1.119 199 I CB 1.591 39.683 38.000 0.153 0.000 1.289 199 I HN 0.348 nan 8.210 nan 0.000 0.438 200 W N 4.220 125.566 121.300 0.078 0.000 2.606 200 W HA 0.553 5.213 4.660 0.000 0.000 0.332 200 W C -0.587 175.982 176.519 0.083 0.000 1.052 200 W CA -0.330 57.077 57.345 0.104 0.000 1.223 200 W CB 2.418 31.944 29.460 0.111 0.000 1.383 200 W HN 0.331 nan 8.180 nan 0.000 0.524 201 T N 1.307 116.066 114.554 0.340 0.000 2.933 201 T HA 0.022 4.372 4.350 0.000 0.000 0.305 201 T C 0.624 175.428 174.700 0.174 0.000 1.092 201 T CA -0.569 61.655 62.100 0.207 0.000 1.008 201 T CB 1.882 70.839 68.868 0.149 0.000 1.102 201 T HN 0.391 nan 8.240 nan 0.000 0.469 202 D N 0.666 121.137 120.400 0.118 0.000 2.384 202 D HA 0.092 4.732 4.640 0.000 0.000 0.222 202 D C 1.587 177.932 176.300 0.076 0.000 0.976 202 D CA 1.322 55.373 54.000 0.084 0.000 0.915 202 D CB -0.230 40.601 40.800 0.053 0.000 0.896 202 D HN 0.990 nan 8.370 nan 0.000 0.523 203 G N -0.531 108.319 108.800 0.083 0.000 2.339 203 G HA2 -0.351 3.609 3.960 0.000 0.000 0.209 203 G HA3 -0.351 3.609 3.960 0.000 0.000 0.209 203 G C 1.175 176.107 174.900 0.053 0.000 1.015 203 G CA 0.753 45.895 45.100 0.069 0.000 0.635 203 G HN 0.470 nan 8.290 nan 0.000 0.499 204 S N 0.101 115.826 115.700 0.042 0.000 2.380 204 S HA 0.009 4.479 4.470 0.000 0.000 0.229 204 S C 1.585 176.204 174.600 0.031 0.000 1.050 204 S CA 3.416 61.632 58.200 0.027 0.000 1.100 204 S CB -0.635 62.572 63.200 0.011 0.000 0.984 204 S HN 1.948 nan 8.310 nan 0.000 0.434 205 V N -2.274 117.664 119.914 0.040 0.000 3.234 205 V HA 0.775 4.895 4.120 0.000 0.000 0.317 205 V C 0.203 176.333 176.094 0.060 0.000 1.147 205 V CA -0.549 61.776 62.300 0.041 0.000 1.037 205 V CB 1.090 32.932 31.823 0.033 0.000 1.148 205 V HN 0.251 nan 8.190 nan 0.000 0.455 206 T N 0.099 114.690 114.554 0.062 0.000 2.952 206 T HA 0.558 4.908 4.350 0.000 0.000 0.286 206 T C -2.009 172.758 174.700 0.112 0.000 1.024 206 T CA -1.521 60.629 62.100 0.083 0.000 1.029 206 T CB 1.710 70.624 68.868 0.078 0.000 1.094 206 T HN 0.703 nan 8.240 nan 0.000 0.515 207 P HA -0.096 nan 4.420 nan 0.000 0.215 207 P C 1.695 179.174 177.300 0.298 0.000 1.157 207 P CA 0.454 63.715 63.100 0.269 0.000 0.868 207 P CB 0.090 31.930 31.700 0.234 0.000 0.788 208 L N 0.236 121.636 121.223 0.296 0.000 1.970 208 L HA -0.218 4.122 4.340 0.000 0.000 0.212 208 L C 2.153 178.986 176.870 -0.062 0.000 1.071 208 L CA 2.215 57.059 54.840 0.006 0.000 0.751 208 L CB -1.645 40.470 42.059 0.093 0.000 0.889 208 L HN -0.007 nan 8.230 nan 0.000 0.432 209 E N -0.641 119.562 120.200 0.005 0.000 2.065 209 E HA -0.261 4.089 4.350 0.000 0.000 0.201 209 E C 2.177 178.760 176.600 -0.029 0.000 1.016 209 E CA 1.992 58.385 56.400 -0.012 0.000 0.818 209 E CB -0.230 29.478 29.700 0.013 0.000 0.749 209 E HN 0.602 nan 8.360 nan 0.000 0.453 210 A N 0.684 123.504 122.820 0.001 0.000 1.869 210 A HA -0.252 4.068 4.320 0.000 0.000 0.218 210 A C 2.179 179.737 177.584 -0.042 0.000 1.203 210 A CA 1.805 53.843 52.037 0.002 0.000 0.638 210 A CB -1.013 18.017 19.000 0.050 0.000 0.831 210 A HN 0.327 nan 8.150 nan 0.000 0.450 211 L N 0.841 122.013 121.223 -0.085 0.000 2.021 211 L HA -0.268 4.072 4.340 0.000 0.000 0.215 211 L C 1.950 178.713 176.870 -0.177 0.000 1.074 211 L CA 2.611 57.348 54.840 -0.171 0.000 0.760 211 L CB -1.205 40.607 42.059 -0.411 0.000 0.889 211 L HN 0.569 nan 8.230 nan 0.000 0.433 212 N N -1.229 117.367 118.700 -0.173 0.000 2.069 212 N HA -0.290 4.450 4.740 0.000 0.000 0.191 212 N C 1.803 177.245 175.510 -0.112 0.000 1.031 212 N CA 1.318 54.277 53.050 -0.151 0.000 0.852 212 N CB -0.208 38.208 38.487 -0.118 0.000 1.018 212 N HN 0.516 nan 8.380 nan 0.000 0.423 213 Q N 1.158 120.908 119.800 -0.084 0.000 2.061 213 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 213 Q C 2.053 178.005 176.000 -0.080 0.000 0.984 213 Q CA 1.880 57.642 55.803 -0.068 0.000 0.846 213 Q CB -0.162 28.548 28.738 -0.047 0.000 0.902 213 Q HN 0.377 nan 8.270 nan 0.000 0.421 214 A N 0.324 123.095 122.820 -0.081 0.000 1.849 214 A HA -0.253 4.067 4.320 0.000 0.000 0.217 214 A C 2.305 179.822 177.584 -0.112 0.000 1.202 214 A CA 2.711 54.695 52.037 -0.088 0.000 0.629 214 A CB -1.735 17.222 19.000 -0.071 0.000 0.834 214 A HN 0.660 nan 8.150 nan 0.000 0.447 215 V N -1.038 118.803 119.914 -0.122 0.000 2.370 215 V HA -0.320 3.800 4.120 0.000 0.000 0.252 215 V C 2.263 178.288 176.094 -0.115 0.000 1.068 215 V CA 3.093 65.317 62.300 -0.127 0.000 1.061 215 V CB -1.149 30.581 31.823 -0.155 0.000 0.656 215 V HN 0.671 nan 8.190 nan 0.000 0.455 216 E N 1.522 121.657 120.200 -0.108 0.000 2.051 216 E HA -0.182 4.168 4.350 0.000 0.000 0.192 216 E C 1.849 178.392 176.600 -0.094 0.000 0.991 216 E CA 2.292 58.638 56.400 -0.091 0.000 0.799 216 E CB -0.773 28.881 29.700 -0.078 0.000 0.748 216 E HN 0.696 nan 8.360 nan 0.000 0.449 217 I N 0.253 120.749 120.570 -0.123 0.000 2.264 217 I HA -0.237 3.933 4.170 0.000 0.000 0.248 217 I C 2.337 178.253 176.117 -0.334 0.000 1.111 217 I CA 0.818 61.998 61.300 -0.199 0.000 1.382 217 I CB -0.390 37.465 38.000 -0.241 0.000 1.060 217 I HN 0.196 nan 8.210 nan 0.000 0.418 218 L N 0.660 121.740 121.223 -0.238 0.000 2.005 218 L HA -0.177 4.163 4.340 0.000 0.000 0.207 218 L C 2.667 179.497 176.870 -0.067 0.000 1.072 218 L CA 1.768 56.502 54.840 -0.175 0.000 0.744 218 L CB -0.686 41.305 42.059 -0.114 0.000 0.895 218 L HN 0.100 nan 8.230 nan 0.000 0.433 219 R N -0.384 120.078 120.500 -0.063 0.000 2.094 219 R HA -0.254 4.086 4.340 0.000 0.000 0.239 219 R C 2.303 178.577 176.300 -0.042 0.000 1.137 219 R CA 2.231 58.306 56.100 -0.043 0.000 0.943 219 R CB -0.413 29.852 30.300 -0.057 0.000 0.850 219 R HN 0.507 nan 8.270 nan 0.000 0.433 220 E N -1.030 119.151 120.200 -0.032 0.000 2.130 220 E HA -0.237 4.113 4.350 0.000 0.000 0.196 220 E C 1.837 178.405 176.600 -0.053 0.000 0.998 220 E CA 1.656 58.022 56.400 -0.056 0.000 0.806 220 E CB -0.010 29.694 29.700 0.008 0.000 0.738 220 E HN 0.470 nan 8.360 nan 0.000 0.459 221 H N -0.402 118.578 119.070 -0.150 0.000 2.462 221 H HA 0.009 4.565 4.556 0.000 0.000 0.292 221 H C 1.809 176.913 175.328 -0.373 0.000 1.049 221 H CA 0.788 56.762 56.048 -0.123 0.000 1.334 221 H CB -0.030 29.700 29.762 -0.053 0.000 1.404 221 H HN 0.160 nan 8.280 nan 0.000 0.544 222 L N 0.251 121.383 121.223 -0.151 0.000 2.376 222 L HA -0.062 4.278 4.340 0.000 0.000 0.219 222 L C 2.140 178.881 176.870 -0.214 0.000 1.133 222 L CA 1.490 56.221 54.840 -0.181 0.000 0.816 222 L CB -0.594 41.531 42.059 0.110 0.000 0.933 222 L HN 0.400 nan 8.230 nan 0.000 0.449 223 T N -4.778 109.643 114.554 -0.222 0.000 3.054 223 T HA -0.125 4.225 4.350 0.000 0.000 0.259 223 T C 1.610 176.201 174.700 -0.182 0.000 1.092 223 T CA 0.301 62.304 62.100 -0.162 0.000 1.121 223 T CB -0.362 68.389 68.868 -0.196 0.000 0.912 223 T HN 0.133 nan 8.240 nan 0.000 0.489 224 Y N 1.097 121.168 120.300 -0.381 0.000 2.680 224 Y HA 0.274 4.824 4.550 0.000 0.000 0.303 224 Y C 0.830 176.584 175.900 -0.244 0.000 1.166 224 Y CA -0.917 56.980 58.100 -0.338 0.000 1.344 224 Y CB -0.997 37.209 38.460 -0.423 0.000 1.002 224 Y HN 0.399 nan 8.280 nan 0.000 0.537 225 F N -1.458 118.569 119.950 0.129 0.000 2.660 225 F HA 0.044 4.571 4.527 0.000 0.000 0.297 225 F C 1.954 177.783 175.800 0.049 0.000 1.132 225 F CA 0.035 58.078 58.000 0.071 0.000 1.372 225 F CB -0.160 38.869 39.000 0.048 0.000 1.003 225 F HN -0.006 nan 8.300 nan 0.000 0.524 226 S N -0.207 115.603 115.700 0.183 0.000 2.317 226 S HA -0.048 4.422 4.470 0.000 0.000 0.212 226 S C 0.740 175.394 174.600 0.089 0.000 1.030 226 S CA 0.322 58.590 58.200 0.113 0.000 0.970 226 S CB -0.504 62.734 63.200 0.064 0.000 0.928 226 S HN 0.237 nan 8.310 nan 0.000 0.451 227 N N 4.041 122.788 118.700 0.079 0.000 2.439 227 N HA 0.387 5.127 4.740 0.000 0.000 0.243 227 N C -2.779 172.763 175.510 0.053 0.000 1.088 227 N CA -0.827 52.256 53.050 0.056 0.000 0.940 227 N CB 0.570 39.084 38.487 0.045 0.000 1.180 227 N HN 0.331 nan 8.380 nan 0.000 0.505 228 P HA 0.182 nan 4.420 nan 0.000 0.271 228 P C -0.293 177.022 177.300 0.025 0.000 1.244 228 P CA -0.009 63.113 63.100 0.036 0.000 0.793 228 P CB 0.764 32.481 31.700 0.028 0.000 0.984 229 Q N 0.000 119.811 119.800 0.019 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 229 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481