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 1tbr_1_K DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETWEVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDRL GS 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.114 176.117 -0.005 0.000 1.063 16 I CA 0.000 61.301 61.300 0.002 0.000 1.566 16 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 17 V N 4.936 124.855 119.914 0.009 0.000 2.581 17 V HA 0.493 4.613 4.120 0.000 0.000 0.303 17 V C 0.459 176.559 176.094 0.010 0.000 1.041 17 V CA -0.390 61.911 62.300 0.001 0.000 0.907 17 V CB 1.690 33.515 31.823 0.003 0.000 0.994 17 V HN 0.869 nan 8.190 nan 0.000 0.442 18 E N 1.254 121.453 120.200 -0.002 0.000 2.586 18 E HA -0.181 4.170 4.350 0.000 0.000 0.259 18 E C 0.582 177.184 176.600 0.004 0.000 1.107 18 E CA 0.970 57.368 56.400 -0.002 0.000 0.754 18 E CB -1.265 28.436 29.700 0.001 0.000 1.335 18 E HN 0.992 nan 8.360 nan 0.000 0.411 19 G N -0.226 108.571 108.800 -0.004 0.000 2.531 19 G HA2 0.460 4.420 3.960 0.000 0.000 0.253 19 G HA3 0.460 4.420 3.960 0.000 0.000 0.253 19 G C -0.098 174.792 174.900 -0.016 0.000 1.439 19 G CA 0.064 45.158 45.100 -0.010 0.000 1.056 19 G HN 0.108 nan 8.290 nan 0.000 0.555 20 Q N -1.437 118.346 119.800 -0.028 0.000 2.472 20 Q HA 0.238 4.578 4.340 0.000 0.000 0.281 20 Q C -1.910 174.066 176.000 -0.040 0.000 0.997 20 Q CA -0.782 55.006 55.803 -0.025 0.000 0.828 20 Q CB 2.086 30.813 28.738 -0.017 0.000 1.443 20 Q HN 0.420 nan 8.270 nan 0.000 0.390 21 D N 1.671 122.054 120.400 -0.027 0.000 2.417 21 D HA 0.295 4.935 4.640 0.000 0.000 0.250 21 D C -0.464 175.814 176.300 -0.035 0.000 1.166 21 D CA 0.431 54.411 54.000 -0.034 0.000 0.881 21 D CB 1.126 41.931 40.800 0.008 0.000 1.164 21 D HN 0.578 nan 8.370 nan 0.000 0.467 22 A N 3.339 126.105 122.820 -0.090 0.000 2.407 22 A HA 0.163 4.483 4.320 0.000 0.000 0.248 22 A C 0.689 178.311 177.584 0.063 0.000 1.082 22 A CA -0.361 51.632 52.037 -0.073 0.000 0.785 22 A CB 0.333 19.228 19.000 -0.175 0.000 1.020 22 A HN 0.548 nan 8.150 nan 0.000 0.489 23 E N 0.092 120.315 120.200 0.040 0.000 2.416 23 E HA 0.270 4.620 4.350 0.000 0.000 0.254 23 E C -0.533 176.144 176.600 0.129 0.000 1.241 23 E CA -0.429 56.013 56.400 0.070 0.000 0.969 23 E CB 0.484 30.184 29.700 -0.000 0.000 0.999 23 E HN 0.387 nan 8.360 nan 0.000 0.481 24 V N 1.329 121.273 119.914 0.051 0.000 2.488 24 V HA 0.269 4.389 4.120 0.000 0.000 0.277 24 V C 0.903 177.026 176.094 0.047 0.000 1.046 24 V CA 0.842 63.154 62.300 0.020 0.000 0.986 24 V CB 0.486 32.250 31.823 -0.098 0.000 0.989 24 V HN 0.963 nan 8.190 nan 0.000 0.475 25 G N 4.111 112.964 108.800 0.088 0.000 2.272 25 G HA2 -0.245 3.715 3.960 0.000 0.000 0.280 25 G HA3 -0.245 3.715 3.960 0.000 0.000 0.280 25 G C 0.365 175.140 174.900 -0.209 0.000 1.067 25 G CA 0.516 45.593 45.100 -0.040 0.000 0.902 25 G HN 0.778 nan 8.290 nan 0.000 0.500 26 L N 0.278 121.366 121.223 -0.223 0.000 2.202 26 L HA 0.226 4.566 4.340 0.000 0.000 0.205 26 L C 0.818 177.338 176.870 -0.584 0.000 1.083 26 L CA 1.007 55.653 54.840 -0.323 0.000 0.790 26 L CB 0.615 42.538 42.059 -0.227 0.000 0.942 26 L HN -0.215 nan 8.230 nan 0.000 0.452 27 S N 1.529 116.848 115.700 -0.634 0.000 2.060 27 S HA 0.487 4.958 4.470 0.000 0.000 0.156 27 S C -1.655 172.302 174.600 -1.072 0.000 1.690 27 S CA -0.964 56.598 58.200 -1.064 0.000 1.238 27 S CB 0.218 63.061 63.200 -0.595 0.000 1.150 27 S HN -0.058 nan 8.310 nan 0.000 0.437 28 P HA -0.043 nan 4.420 nan 0.000 0.231 28 P C 0.481 177.585 177.300 -0.327 0.000 1.158 28 P CA 0.654 63.424 63.100 -0.550 0.000 0.763 28 P CB -0.206 31.260 31.700 -0.391 0.000 0.805 29 W N -0.766 120.552 121.300 0.030 0.000 3.290 29 W HA 0.406 5.066 4.660 0.000 0.000 0.287 29 W C 0.616 177.169 176.519 0.057 0.000 1.288 29 W CA -0.661 56.715 57.345 0.052 0.000 1.725 29 W CB -1.419 28.069 29.460 0.046 0.000 1.103 29 W HN -0.149 nan 8.180 nan 0.000 0.670 30 Q N 2.341 122.143 119.800 0.003 0.000 2.271 30 Q HA 0.302 4.643 4.340 0.000 0.000 0.273 30 Q C -0.470 175.633 176.000 0.173 0.000 1.051 30 Q CA 0.166 56.017 55.803 0.079 0.000 0.901 30 Q CB 0.801 29.476 28.738 -0.106 0.000 1.174 30 Q HN 0.123 nan 8.270 nan 0.000 0.385 31 V N 4.764 124.811 119.914 0.221 0.000 3.096 31 V HA 0.587 4.707 4.120 0.000 0.000 0.319 31 V C -0.242 176.045 176.094 0.321 0.000 1.103 31 V CA -1.047 61.393 62.300 0.235 0.000 1.016 31 V CB 1.925 33.863 31.823 0.192 0.000 1.090 31 V HN 0.957 nan 8.190 nan 0.000 0.449 32 M N 2.610 122.370 119.600 0.266 0.000 2.224 32 M HA 0.467 4.947 4.480 0.000 0.000 0.281 32 M C -2.251 174.173 176.300 0.206 0.000 1.025 32 M CA -0.569 54.903 55.300 0.286 0.000 0.954 32 M CB 1.392 34.097 32.600 0.174 0.000 1.639 32 M HN 0.375 nan 8.290 nan 0.000 0.461 33 L N 5.382 126.730 121.223 0.209 0.000 2.281 33 L HA 0.434 4.774 4.340 0.000 0.000 0.285 33 L C -1.112 175.892 176.870 0.223 0.000 1.074 33 L CA 0.229 55.175 54.840 0.177 0.000 0.817 33 L CB 0.520 42.652 42.059 0.122 0.000 1.168 33 L HN 0.725 nan 8.230 nan 0.000 0.434 34 F N 4.018 123.983 119.950 0.025 0.000 2.482 34 F HA 0.457 4.984 4.527 0.000 0.000 0.331 34 F C 0.609 176.415 175.800 0.010 0.000 1.115 34 F CA -0.772 57.234 58.000 0.010 0.000 0.955 34 F CB 1.383 40.378 39.000 -0.008 0.000 1.136 34 F HN 0.409 nan 8.300 nan 0.000 0.452 35 R N 4.288 124.614 120.500 -0.290 0.000 2.390 35 R HA 0.184 4.524 4.340 0.000 0.000 0.291 35 R C 1.058 177.269 176.300 -0.149 0.000 1.070 35 R CA -0.168 55.825 56.100 -0.179 0.000 1.014 35 R CB 0.938 31.113 30.300 -0.208 0.000 1.007 35 R HN 0.786 nan 8.270 nan 0.000 0.466 36 K N 2.734 123.124 120.400 -0.017 0.000 2.360 36 K HA -0.019 4.301 4.320 0.000 0.000 0.201 36 K C -1.597 174.997 176.600 -0.009 0.000 1.046 36 K CA 0.264 56.572 56.287 0.035 0.000 0.945 36 K CB -0.625 31.895 32.500 0.032 0.000 0.750 36 K HN 0.492 nan 8.250 nan 0.000 0.464 37 P HA -0.094 nan 4.420 nan 0.000 0.269 37 P C -0.693 176.507 177.300 -0.167 0.000 1.200 37 P CA 0.260 63.306 63.100 -0.090 0.000 0.779 37 P CB 0.546 32.195 31.700 -0.085 0.000 0.841 38 Q N 2.310 122.016 119.800 -0.157 0.000 2.513 38 Q HA 0.102 4.442 4.340 0.000 0.000 0.227 38 Q C 0.237 175.855 176.000 -0.637 0.000 1.257 38 Q CA 0.162 55.770 55.803 -0.326 0.000 0.915 38 Q CB -0.069 28.727 28.738 0.097 0.000 1.507 38 Q HN 0.052 nan 8.270 nan 0.000 0.543 39 E N 1.015 120.700 120.200 -0.859 0.000 2.299 39 E HA 0.299 4.649 4.350 0.000 0.000 0.265 39 E C -0.450 175.746 176.600 -0.674 0.000 0.911 39 E CA -1.013 55.033 56.400 -0.590 0.000 0.789 39 E CB 1.299 30.841 29.700 -0.264 0.000 1.246 39 E HN -0.223 nan 8.360 nan 0.000 0.427 40 L N 2.535 123.627 121.223 -0.218 0.000 2.331 40 L HA 0.147 4.487 4.340 0.000 0.000 0.278 40 L C -0.327 176.556 176.870 0.021 0.000 1.106 40 L CA 0.244 55.097 54.840 0.022 0.000 0.824 40 L CB 0.661 42.799 42.059 0.132 0.000 1.142 40 L HN 0.634 nan 8.230 nan 0.000 0.443 41 L N 4.477 125.734 121.223 0.055 0.000 2.488 41 L HA 0.448 4.788 4.340 0.000 0.000 0.186 41 L C 0.198 177.126 176.870 0.097 0.000 1.124 41 L CA 1.009 55.881 54.840 0.053 0.000 0.838 41 L CB 0.410 42.485 42.059 0.027 0.000 1.107 41 L HN 0.804 nan 8.230 nan 0.000 0.494 42 c N -2.370 116.304 118.600 0.122 0.000 3.316 42 c HA 0.766 5.337 4.570 0.000 0.000 0.360 42 c C 0.399 174.602 174.090 0.189 0.000 1.560 42 c CA -0.689 55.720 56.329 0.133 0.000 1.229 42 c CB 0.845 43.393 42.510 0.063 0.000 1.823 42 c HN 0.500 nan 8.230 nan 0.000 0.440 43 G N -0.339 108.568 108.800 0.179 0.000 2.552 43 G HA2 0.897 4.857 3.960 0.000 0.000 0.318 43 G HA3 0.897 4.857 3.960 0.000 0.000 0.318 43 G C -0.870 174.135 174.900 0.175 0.000 1.240 43 G CA 0.274 45.496 45.100 0.202 0.000 1.002 43 G HN 1.694 nan 8.290 nan 0.000 0.493 44 A N -1.064 121.867 122.820 0.186 0.000 2.544 44 A HA 0.779 5.099 4.320 0.000 0.000 0.291 44 A C -0.431 177.275 177.584 0.203 0.000 1.055 44 A CA 0.148 52.294 52.037 0.181 0.000 0.651 44 A CB 0.802 19.905 19.000 0.171 0.000 1.296 44 A HN 2.053 nan 8.150 nan 0.000 0.431 45 S N -0.617 115.209 115.700 0.210 0.000 2.599 45 S HA 0.777 5.247 4.470 0.000 0.000 0.287 45 S C -1.168 173.570 174.600 0.230 0.000 1.105 45 S CA -0.642 57.706 58.200 0.246 0.000 0.899 45 S CB 1.560 64.899 63.200 0.232 0.000 1.100 45 S HN 1.725 nan 8.310 nan 0.000 0.482 46 L N 2.366 123.746 121.223 0.262 0.000 2.264 46 L HA 0.554 4.895 4.340 0.000 0.000 0.289 46 L C 0.510 177.497 176.870 0.196 0.000 1.044 46 L CA -0.554 54.418 54.840 0.220 0.000 0.807 46 L CB 0.726 42.911 42.059 0.210 0.000 1.192 46 L HN 0.876 nan 8.230 nan 0.000 0.425 47 I N 0.920 121.593 120.570 0.172 0.000 3.854 47 I HA 0.364 4.534 4.170 0.000 0.000 0.312 47 I C 0.466 176.645 176.117 0.103 0.000 1.273 47 I CA 0.271 61.642 61.300 0.119 0.000 1.298 47 I CB 0.098 38.161 38.000 0.104 0.000 1.071 47 I HN 0.593 nan 8.210 nan 0.000 0.428 48 S N 0.615 116.401 115.700 0.142 0.000 2.727 48 S HA 0.197 4.668 4.470 0.000 0.000 0.278 48 S C -0.028 174.637 174.600 0.108 0.000 1.186 48 S CA 0.002 58.274 58.200 0.120 0.000 0.836 48 S CB 1.055 64.371 63.200 0.194 0.000 1.186 48 S HN 0.271 nan 8.310 nan 0.000 0.499 49 D N 0.082 120.528 120.400 0.076 0.000 2.378 49 D HA -0.071 4.569 4.640 0.000 0.000 0.222 49 D C 1.166 177.483 176.300 0.028 0.000 0.980 49 D CA 1.013 55.040 54.000 0.046 0.000 0.907 49 D CB -0.244 40.572 40.800 0.026 0.000 0.899 49 D HN 0.720 nan 8.370 nan 0.000 0.527 50 R N -2.052 118.469 120.500 0.035 0.000 2.539 50 R HA 0.208 4.548 4.340 0.000 0.000 0.342 50 R C -0.878 175.259 176.300 -0.273 0.000 0.941 50 R CA -0.657 55.368 56.100 -0.124 0.000 1.146 50 R CB -0.384 29.790 30.300 -0.209 0.000 1.541 50 R HN 0.015 nan 8.270 nan 0.000 0.525 51 W N 1.097 122.424 121.300 0.045 0.000 2.736 51 W HA 0.601 5.261 4.660 0.000 0.000 0.335 51 W C -0.626 175.935 176.519 0.071 0.000 1.059 51 W CA -0.750 56.629 57.345 0.057 0.000 1.226 51 W CB 2.161 31.646 29.460 0.043 0.000 1.416 51 W HN -0.305 nan 8.180 nan 0.000 0.505 52 V N 4.012 124.125 119.914 0.332 0.000 2.680 52 V HA 0.474 4.594 4.120 0.000 0.000 0.309 52 V C -1.147 175.103 176.094 0.260 0.000 1.052 52 V CA -1.125 61.322 62.300 0.244 0.000 0.908 52 V CB 1.806 33.732 31.823 0.172 0.000 1.001 52 V HN 0.302 nan 8.190 nan 0.000 0.431 53 L N 4.727 126.085 121.223 0.224 0.000 2.298 53 L HA 0.818 5.158 4.340 0.000 0.000 0.284 53 L C 0.210 177.197 176.870 0.194 0.000 1.013 53 L CA 0.585 55.557 54.840 0.219 0.000 0.824 53 L CB 1.530 43.710 42.059 0.202 0.000 1.221 53 L HN 0.967 nan 8.230 nan 0.000 0.418 54 T N 1.602 116.265 114.554 0.182 0.000 2.773 54 T HA 0.886 5.236 4.350 0.000 0.000 0.278 54 T C -0.380 174.388 174.700 0.113 0.000 1.011 54 T CA -0.624 61.557 62.100 0.135 0.000 1.014 54 T CB 1.219 70.141 68.868 0.090 0.000 1.293 54 T HN 0.670 nan 8.240 nan 0.000 0.554 55 A N -0.050 122.799 122.820 0.047 0.000 2.309 55 A HA 0.726 5.047 4.320 0.000 0.000 0.298 55 A C 1.487 179.009 177.584 -0.104 0.000 1.165 55 A CA -0.258 51.790 52.037 0.019 0.000 0.821 55 A CB 0.159 19.182 19.000 0.038 0.000 1.102 55 A HN 1.173 nan 8.150 nan 0.000 0.500 56 A N 1.423 124.148 122.820 -0.159 0.000 2.019 56 A HA -0.142 4.178 4.320 0.000 0.000 0.219 56 A C 1.735 179.133 177.584 -0.310 0.000 1.164 56 A CA 1.698 53.521 52.037 -0.357 0.000 0.644 56 A CB -0.911 17.599 19.000 -0.816 0.000 0.805 56 A HN 1.079 nan 8.150 nan 0.000 0.449 57 H N -1.907 117.076 119.070 -0.144 0.000 2.545 57 H HA -0.039 4.518 4.556 0.000 0.000 0.282 57 H C 1.636 176.992 175.328 0.047 0.000 1.020 57 H CA 1.280 57.361 56.048 0.056 0.000 1.243 57 H CB -0.811 29.060 29.762 0.182 0.000 1.377 57 H HN 0.412 nan 8.280 nan 0.000 0.581 58 c N 0.988 119.337 118.600 -0.418 0.000 2.468 58 c HA 0.220 4.790 4.570 0.000 0.000 0.277 58 c C 1.367 175.405 174.090 -0.087 0.000 1.400 58 c CA -0.165 56.013 56.329 -0.251 0.000 1.770 58 c CB -0.799 41.580 42.510 -0.218 0.000 1.905 58 c HN 0.318 nan 8.230 nan 0.000 0.519 59 L N -0.046 121.137 121.223 -0.068 0.000 2.304 59 L HA 0.491 4.831 4.340 0.000 0.000 0.268 59 L C 0.671 177.537 176.870 -0.007 0.000 1.010 59 L CA -0.075 54.751 54.840 -0.025 0.000 0.813 59 L CB 1.243 43.294 42.059 -0.013 0.000 1.315 59 L HN 0.084 nan 8.230 nan 0.000 0.445 60 T N -1.489 113.060 114.554 -0.008 0.000 2.922 60 T HA 0.129 4.479 4.350 0.000 0.000 0.281 60 T C 1.346 176.037 174.700 -0.014 0.000 1.005 60 T CA -1.050 61.043 62.100 -0.011 0.000 0.982 60 T CB 0.686 69.548 68.868 -0.010 0.000 1.158 60 T HN -0.122 nan 8.240 nan 0.000 0.566 61 V N -0.510 119.390 119.914 -0.024 0.000 2.688 61 V HA -0.084 4.037 4.120 0.000 0.000 0.256 61 V C 0.752 176.838 176.094 -0.013 0.000 1.084 61 V CA 1.194 63.479 62.300 -0.025 0.000 1.103 61 V CB -1.144 30.655 31.823 -0.040 0.000 0.688 61 V HN 0.146 nan 8.190 nan 0.000 0.480 62 D N 0.583 120.976 120.400 -0.011 0.000 2.340 62 D HA 0.021 4.662 4.640 0.000 0.000 0.220 62 D C 1.198 177.497 176.300 -0.001 0.000 1.039 62 D CA 1.006 55.003 54.000 -0.006 0.000 0.866 62 D CB 0.151 40.947 40.800 -0.007 0.000 0.913 62 D HN 0.657 nan 8.370 nan 0.000 0.523 63 D N -0.317 120.082 120.400 -0.001 0.000 2.339 63 D HA 0.140 4.780 4.640 0.000 0.000 0.217 63 D C 0.601 176.905 176.300 0.008 0.000 1.050 63 D CA 0.304 54.303 54.000 -0.001 0.000 0.856 63 D CB 0.437 41.232 40.800 -0.008 0.000 0.922 63 D HN 0.236 nan 8.370 nan 0.000 0.518 64 L N -3.428 117.808 121.223 0.021 0.000 2.801 64 L HA 0.607 4.948 4.340 0.000 0.000 0.264 64 L C -1.671 175.237 176.870 0.064 0.000 1.086 64 L CA -1.336 53.533 54.840 0.049 0.000 0.920 64 L CB 1.359 43.446 42.059 0.046 0.000 1.529 64 L HN -0.307 nan 8.230 nan 0.000 0.399 65 L N 0.110 121.397 121.223 0.106 0.000 2.341 65 L HA 0.821 5.161 4.340 0.000 0.000 0.254 65 L C -1.108 175.823 176.870 0.102 0.000 1.040 65 L CA -1.095 53.798 54.840 0.089 0.000 0.837 65 L CB 2.427 44.540 42.059 0.091 0.000 1.425 65 L HN 0.367 nan 8.230 nan 0.000 0.414 66 V N 1.158 121.110 119.914 0.065 0.000 2.495 66 V HA 0.519 4.639 4.120 0.000 0.000 0.298 66 V C -0.538 175.576 176.094 0.034 0.000 1.031 66 V CA -0.556 61.786 62.300 0.069 0.000 0.871 66 V CB 1.883 33.745 31.823 0.064 0.000 0.988 66 V HN 0.618 nan 8.190 nan 0.000 0.432 67 R N 5.422 125.935 120.500 0.021 0.000 2.343 67 R HA 0.722 5.062 4.340 0.000 0.000 0.320 67 R C -1.119 175.190 176.300 0.016 0.000 0.956 67 R CA -0.422 55.656 56.100 -0.037 0.000 0.836 67 R CB 1.759 31.960 30.300 -0.164 0.000 1.151 67 R HN 0.587 nan 8.270 nan 0.000 0.450 68 I N 0.382 120.964 120.570 0.021 0.000 2.693 68 I HA 0.448 4.618 4.170 0.000 0.000 0.303 68 I C 1.080 177.218 176.117 0.035 0.000 1.025 68 I CA -0.583 60.754 61.300 0.061 0.000 1.086 68 I CB 2.106 40.148 38.000 0.069 0.000 1.268 68 I HN 0.870 nan 8.210 nan 0.000 0.440 69 G N 3.028 111.871 108.800 0.071 0.000 2.199 69 G HA2 -0.227 3.733 3.960 0.000 0.000 0.254 69 G HA3 -0.227 3.733 3.960 0.000 0.000 0.254 69 G C 0.338 175.251 174.900 0.021 0.000 0.982 69 G CA -0.253 44.879 45.100 0.053 0.000 0.632 69 G HN 0.589 nan 8.290 nan 0.000 0.529 70 K N -0.712 119.720 120.400 0.054 0.000 2.187 70 K HA 0.446 4.766 4.320 0.000 0.000 0.247 70 K C 0.989 177.770 176.600 0.301 0.000 1.019 70 K CA 0.180 56.502 56.287 0.058 0.000 0.893 70 K CB 0.527 32.957 32.500 -0.117 0.000 1.025 70 K HN 0.375 nan 8.250 nan 0.000 0.500 71 H N -1.009 118.147 119.070 0.143 0.000 2.192 71 H HA 0.018 4.574 4.556 0.000 0.000 0.176 71 H C -0.131 175.366 175.328 0.280 0.000 0.901 71 H CA 0.036 56.233 56.048 0.249 0.000 0.923 71 H CB 0.571 30.368 29.762 0.058 0.000 1.057 71 H HN 0.512 nan 8.280 nan 0.000 0.394 72 S N 1.323 117.153 115.700 0.217 0.000 2.565 72 S HA 0.077 4.547 4.470 0.000 0.000 0.276 72 S C 0.714 175.187 174.600 -0.212 0.000 1.326 72 S CA -0.483 57.758 58.200 0.068 0.000 1.045 72 S CB 0.677 63.885 63.200 0.013 0.000 0.918 72 S HN -0.010 nan 8.310 nan 0.000 0.505 73 R N 2.166 122.503 120.500 -0.272 0.000 2.148 73 R HA -0.028 4.312 4.340 0.000 0.000 0.227 73 R C 0.928 177.002 176.300 -0.378 0.000 1.103 73 R CA 0.974 56.721 56.100 -0.588 0.000 0.983 73 R CB 0.224 30.387 30.300 -0.229 0.000 0.874 73 R HN 0.551 nan 8.270 nan 0.000 0.451 74 T N -1.614 112.823 114.554 -0.195 0.000 3.057 74 T HA 0.138 4.488 4.350 0.000 0.000 0.254 74 T C 1.321 175.965 174.700 -0.093 0.000 0.965 74 T CA -0.571 61.465 62.100 -0.106 0.000 0.978 74 T CB 0.304 69.159 68.868 -0.021 0.000 1.169 74 T HN -0.188 nan 8.240 nan 0.000 0.489 75 R N 1.376 121.829 120.500 -0.078 0.000 2.623 75 R HA 0.154 4.494 4.340 0.000 0.000 0.271 75 R C 0.606 176.868 176.300 -0.063 0.000 1.043 75 R CA -0.303 55.769 56.100 -0.046 0.000 1.083 75 R CB 0.641 30.916 30.300 -0.041 0.000 0.974 75 R HN 0.056 nan 8.270 nan 0.000 0.436 76 Y N 2.807 123.034 120.300 -0.122 0.000 2.330 76 Y HA -0.013 4.537 4.550 0.000 0.000 0.387 76 Y C 1.127 176.961 175.900 -0.111 0.000 1.365 76 Y CA -0.032 57.988 58.100 -0.133 0.000 1.828 76 Y CB 0.609 39.000 38.460 -0.115 0.000 1.696 76 Y HN -0.103 nan 8.280 nan 0.000 0.616 77 R N -0.468 119.632 120.500 -0.667 0.000 3.353 77 R HA 0.106 4.446 4.340 0.000 0.000 0.123 77 R C 0.849 177.005 176.300 -0.240 0.000 0.773 77 R CA -0.184 55.676 56.100 -0.400 0.000 1.642 77 R CB -0.087 30.221 30.300 0.014 0.000 1.666 77 R HN 0.176 nan 8.270 nan 0.000 0.485 78 K N 1.625 121.900 120.400 -0.208 0.000 2.439 78 K HA 0.022 4.343 4.320 0.000 0.000 0.197 78 K C 1.593 178.083 176.600 -0.184 0.000 1.041 78 K CA 0.099 56.293 56.287 -0.154 0.000 0.970 78 K CB 0.501 32.922 32.500 -0.132 0.000 0.773 78 K HN 0.350 nan 8.250 nan 0.000 0.479 79 V N -3.405 116.344 119.914 -0.274 0.000 3.229 79 V HA 0.117 4.237 4.120 0.000 0.000 0.239 79 V C 0.551 176.527 176.094 -0.196 0.000 1.390 79 V CA -0.489 61.647 62.300 -0.275 0.000 1.231 79 V CB -0.043 31.446 31.823 -0.558 0.000 1.025 79 V HN 0.044 nan 8.190 nan 0.000 0.461 80 E N 2.141 122.175 120.200 -0.276 0.000 2.413 80 E HA 0.215 4.565 4.350 0.000 0.000 0.263 80 E C -0.753 175.771 176.600 -0.127 0.000 1.015 80 E CA -0.094 56.168 56.400 -0.229 0.000 0.916 80 E CB 0.471 29.940 29.700 -0.385 0.000 0.947 80 E HN 0.340 nan 8.360 nan 0.000 0.440 81 K N 4.748 125.117 120.400 -0.051 0.000 2.507 81 K HA 0.395 4.716 4.320 0.000 0.000 0.252 81 K C -0.704 175.902 176.600 0.008 0.000 0.943 81 K CA -0.585 55.702 56.287 0.000 0.000 0.808 81 K CB 1.366 33.875 32.500 0.014 0.000 1.142 81 K HN 0.509 nan 8.250 nan 0.000 0.426 82 I N 1.097 121.684 120.570 0.028 0.000 2.392 82 I HA 0.286 4.457 4.170 0.000 0.000 0.295 82 I C 0.355 176.478 176.117 0.011 0.000 0.985 82 I CA -0.452 60.856 61.300 0.014 0.000 1.221 82 I CB 1.838 39.850 38.000 0.020 0.000 1.366 82 I HN 0.419 nan 8.210 nan 0.000 0.467 83 S N 6.324 122.029 115.700 0.008 0.000 2.569 83 S HA 0.720 5.190 4.470 0.000 0.000 0.280 83 S C -0.660 173.941 174.600 0.003 0.000 1.111 83 S CA -0.741 57.460 58.200 0.003 0.000 0.887 83 S CB 1.540 64.740 63.200 0.001 0.000 1.095 83 S HN 0.515 nan 8.310 nan 0.000 0.476 84 M N 2.406 122.001 119.600 -0.009 0.000 2.679 84 M HA 0.581 5.061 4.480 0.000 0.000 0.287 84 M C -1.045 175.238 176.300 -0.028 0.000 1.202 84 M CA -0.783 54.511 55.300 -0.010 0.000 0.911 84 M CB 1.082 33.673 32.600 -0.015 0.000 1.556 84 M HN 0.488 nan 8.290 nan 0.000 0.511 85 L N -0.232 120.971 121.223 -0.034 0.000 2.330 85 L HA 0.356 4.696 4.340 0.000 0.000 0.271 85 L C 0.326 177.150 176.870 -0.077 0.000 1.013 85 L CA -0.496 54.308 54.840 -0.060 0.000 0.816 85 L CB 1.413 43.444 42.059 -0.046 0.000 1.287 85 L HN 0.675 nan 8.230 nan 0.000 0.435 86 D N 0.320 120.651 120.400 -0.115 0.000 2.566 86 D HA 0.145 4.785 4.640 0.000 0.000 0.253 86 D C -0.064 176.158 176.300 -0.129 0.000 0.992 86 D CA 0.981 54.914 54.000 -0.112 0.000 0.940 86 D CB 0.800 41.521 40.800 -0.132 0.000 1.095 86 D HN 0.400 nan 8.370 nan 0.000 0.480 87 K N 0.042 120.326 120.400 -0.192 0.000 2.498 87 K HA 0.505 4.825 4.320 0.000 0.000 0.254 87 K C -0.921 175.446 176.600 -0.389 0.000 0.933 87 K CA -0.584 55.524 56.287 -0.299 0.000 0.806 87 K CB 3.045 35.332 32.500 -0.356 0.000 1.301 87 K HN -0.094 nan 8.250 nan 0.000 0.432 88 I N 2.687 123.016 120.570 -0.402 0.000 2.404 88 I HA 0.333 4.504 4.170 0.000 0.000 0.293 88 I C -1.224 174.681 176.117 -0.353 0.000 0.992 88 I CA -0.894 60.255 61.300 -0.252 0.000 1.149 88 I CB 0.920 38.873 38.000 -0.079 0.000 1.315 88 I HN 0.464 nan 8.210 nan 0.000 0.446 89 Y N 6.471 126.907 120.300 0.227 0.000 2.326 89 Y HA 0.547 5.097 4.550 0.000 0.000 0.331 89 Y C -0.118 176.027 175.900 0.409 0.000 0.962 89 Y CA -0.685 57.591 58.100 0.294 0.000 1.167 89 Y CB 1.311 39.920 38.460 0.249 0.000 1.148 89 Y HN 0.313 nan 8.280 nan 0.000 0.463 90 I N 3.270 124.120 120.570 0.467 0.000 2.441 90 I HA 0.206 4.377 4.170 0.000 0.000 0.295 90 I C 0.198 176.464 176.117 0.248 0.000 0.994 90 I CA -1.064 60.418 61.300 0.303 0.000 1.144 90 I CB 1.091 39.199 38.000 0.179 0.000 1.314 90 I HN 0.584 nan 8.210 nan 0.000 0.445 91 H N 7.830 126.777 119.070 -0.205 0.000 3.094 91 H HA 0.008 4.564 4.556 0.000 0.000 0.320 91 H C -1.875 173.401 175.328 -0.086 0.000 1.000 91 H CA -0.837 54.873 56.048 -0.564 0.000 1.413 91 H CB 1.298 30.602 29.762 -0.762 0.000 1.405 91 H HN 0.341 nan 8.280 nan 0.000 0.586 92 P HA -0.052 nan 4.420 nan 0.000 0.218 92 P C 0.484 177.911 177.300 0.212 0.000 1.149 92 P CA 1.412 64.577 63.100 0.109 0.000 0.817 92 P CB 0.266 31.983 31.700 0.028 0.000 0.785 93 R N -0.761 119.989 120.500 0.416 0.000 2.831 93 R HA 0.183 4.524 4.340 0.000 0.000 0.337 93 R C -0.259 176.065 176.300 0.041 0.000 1.200 93 R CA -0.450 55.752 56.100 0.169 0.000 1.088 93 R CB -0.091 30.269 30.300 0.101 0.000 1.397 93 R HN -0.099 nan 8.270 nan 0.000 0.581 94 Y N 1.522 121.838 120.300 0.027 0.000 2.377 94 Y HA 0.072 4.622 4.550 0.000 0.000 0.330 94 Y C -0.502 175.377 175.900 -0.034 0.000 1.108 94 Y CA -2.380 55.705 58.100 -0.026 0.000 1.308 94 Y CB 0.321 38.832 38.460 0.085 0.000 1.216 94 Y HN -0.430 nan 8.280 nan 0.000 0.518 95 N N 8.083 126.523 118.700 -0.433 0.000 2.518 95 N HA 0.139 4.879 4.740 0.000 0.000 0.254 95 N C -0.910 174.211 175.510 -0.650 0.000 0.979 95 N CA -0.803 51.876 53.050 -0.619 0.000 0.930 95 N CB 0.271 38.529 38.487 -0.382 0.000 1.152 95 N HN 0.853 nan 8.380 nan 0.000 0.505 96 W N 4.152 125.053 121.300 -0.665 0.000 2.564 96 W HA 0.308 4.968 4.660 0.000 0.000 0.414 96 W C 0.765 177.134 176.519 -0.249 0.000 0.700 96 W CA -0.608 56.500 57.345 -0.395 0.000 2.430 96 W CB -0.604 28.662 29.460 -0.325 0.000 1.529 96 W HN 0.631 nan 8.180 nan 0.000 0.795 97 E N 3.149 123.112 120.200 -0.396 0.000 2.430 97 E HA -0.378 3.972 4.350 0.000 0.000 0.243 97 E C 0.941 177.349 176.600 -0.319 0.000 1.111 97 E CA 3.091 59.309 56.400 -0.304 0.000 1.097 97 E CB -0.166 29.367 29.700 -0.279 0.000 0.941 97 E HN 0.453 nan 8.360 nan 0.000 0.473 98 N N -1.538 116.958 118.700 -0.341 0.000 2.261 98 N HA 0.038 4.778 4.740 0.000 0.000 0.241 98 N C -0.082 175.192 175.510 -0.395 0.000 1.374 98 N CA 0.342 53.135 53.050 -0.428 0.000 0.802 98 N CB -0.427 37.846 38.487 -0.356 0.000 1.339 98 N HN 0.285 nan 8.380 nan 0.000 0.498 99 L N 0.169 121.238 121.223 -0.256 0.000 3.737 99 L HA -0.248 4.092 4.340 0.000 0.000 0.418 99 L C -0.490 176.399 176.870 0.031 0.000 1.216 99 L CA 0.768 55.584 54.840 -0.040 0.000 0.915 99 L CB -1.525 40.504 42.059 -0.051 0.000 1.834 99 L HN 0.282 nan 8.230 nan 0.000 0.943 100 D N 1.555 121.918 120.400 -0.062 0.000 2.389 100 D HA 0.223 4.863 4.640 0.000 0.000 0.247 100 D C 0.807 177.109 176.300 0.003 0.000 1.128 100 D CA 0.188 54.160 54.000 -0.047 0.000 0.884 100 D CB 0.502 41.229 40.800 -0.122 0.000 1.194 100 D HN 0.205 nan 8.370 nan 0.000 0.441 101 R N 1.925 122.406 120.500 -0.031 0.000 3.267 101 R HA -0.211 4.129 4.340 0.000 0.000 0.254 101 R C -0.846 175.481 176.300 0.045 0.000 0.993 101 R CA 0.376 56.392 56.100 -0.141 0.000 0.670 101 R CB -1.787 28.204 30.300 -0.514 0.000 1.125 101 R HN 0.455 nan 8.270 nan 0.000 0.434 102 D N 1.409 121.889 120.400 0.132 0.000 2.517 102 D HA 0.397 5.037 4.640 0.000 0.000 0.220 102 D C -0.194 176.137 176.300 0.051 0.000 1.158 102 D CA 0.002 54.086 54.000 0.139 0.000 0.992 102 D CB 0.171 41.130 40.800 0.264 0.000 1.058 102 D HN 0.387 nan 8.370 nan 0.000 0.516 103 I N 1.084 121.627 120.570 -0.045 0.000 2.827 103 I HA 0.698 4.868 4.170 0.000 0.000 0.298 103 I C -1.757 174.392 176.117 0.052 0.000 1.235 103 I CA -0.671 60.654 61.300 0.043 0.000 1.021 103 I CB 1.797 39.856 38.000 0.098 0.000 1.259 103 I HN 0.289 nan 8.210 nan 0.000 0.427 104 A N 6.922 129.886 122.820 0.240 0.000 2.589 104 A HA 0.756 5.076 4.320 0.000 0.000 0.296 104 A C -2.150 175.690 177.584 0.428 0.000 1.062 104 A CA -0.467 51.793 52.037 0.372 0.000 0.686 104 A CB 1.637 20.738 19.000 0.169 0.000 1.282 104 A HN 0.600 nan 8.150 nan 0.000 0.404 105 L N 1.746 123.274 121.223 0.507 0.000 2.329 105 L HA 0.631 4.971 4.340 0.000 0.000 0.279 105 L C -0.951 176.186 176.870 0.445 0.000 1.014 105 L CA -0.508 54.595 54.840 0.439 0.000 0.814 105 L CB 1.713 43.977 42.059 0.341 0.000 1.257 105 L HN 0.626 nan 8.230 nan 0.000 0.424 106 L N 3.490 124.940 121.223 0.379 0.000 2.356 106 L HA 0.499 4.839 4.340 0.000 0.000 0.277 106 L C -0.450 176.487 176.870 0.111 0.000 0.996 106 L CA -0.691 54.270 54.840 0.202 0.000 0.822 106 L CB 1.933 44.066 42.059 0.123 0.000 1.256 106 L HN 0.481 nan 8.230 nan 0.000 0.413 107 K N 4.331 124.640 120.400 -0.152 0.000 2.240 107 K HA 0.518 4.838 4.320 0.000 0.000 0.271 107 K C -0.694 175.699 176.600 -0.345 0.000 1.018 107 K CA -0.469 55.463 56.287 -0.592 0.000 0.874 107 K CB 0.896 32.815 32.500 -0.968 0.000 1.098 107 K HN 0.517 nan 8.250 nan 0.000 0.458 108 L N 4.870 125.912 121.223 -0.302 0.000 2.453 108 L HA 0.040 4.380 4.340 0.000 0.000 0.272 108 L C 0.959 177.726 176.870 -0.172 0.000 1.182 108 L CA -0.352 54.386 54.840 -0.171 0.000 0.858 108 L CB 0.608 42.595 42.059 -0.119 0.000 1.120 108 L HN 0.130 nan 8.230 nan 0.000 0.474 109 K N 2.884 123.217 120.400 -0.112 0.000 2.209 109 K HA -0.053 4.267 4.320 0.000 0.000 0.204 109 K C 0.859 177.410 176.600 -0.081 0.000 1.048 109 K CA 0.863 57.095 56.287 -0.092 0.000 0.940 109 K CB 0.281 32.745 32.500 -0.061 0.000 0.729 109 K HN 0.301 nan 8.250 nan 0.000 0.451 110 R N 0.104 120.562 120.500 -0.071 0.000 2.651 110 R HA 0.308 4.648 4.340 0.000 0.000 0.278 110 R C -2.749 173.519 176.300 -0.053 0.000 1.010 110 R CA -2.146 53.922 56.100 -0.054 0.000 0.896 110 R CB 1.923 32.204 30.300 -0.032 0.000 1.211 110 R HN -0.082 nan 8.270 nan 0.000 0.456 111 P HA 0.007 nan 4.420 nan 0.000 0.265 111 P C -0.340 176.952 177.300 -0.012 0.000 1.193 111 P CA -0.038 63.044 63.100 -0.030 0.000 0.765 111 P CB 0.449 32.139 31.700 -0.017 0.000 0.823 112 I N 2.422 122.990 120.570 -0.002 0.000 2.720 112 I HA 0.102 4.272 4.170 0.000 0.000 0.287 112 I C 0.940 177.068 176.117 0.019 0.000 1.090 112 I CA -0.186 61.121 61.300 0.013 0.000 1.384 112 I CB 0.374 38.389 38.000 0.025 0.000 1.420 112 I HN 0.432 nan 8.210 nan 0.000 0.575 113 E N 5.800 126.015 120.200 0.025 0.000 2.115 113 E HA 0.327 4.677 4.350 0.000 0.000 0.282 113 E C -0.789 175.836 176.600 0.042 0.000 0.987 113 E CA -0.587 55.830 56.400 0.029 0.000 0.797 113 E CB 0.857 30.573 29.700 0.027 0.000 1.086 113 E HN 0.400 nan 8.360 nan 0.000 0.397 114 L N 2.899 124.149 121.223 0.044 0.000 2.476 114 L HA 0.235 4.575 4.340 0.000 0.000 0.264 114 L C 0.692 177.605 176.870 0.072 0.000 1.224 114 L CA 0.156 55.035 54.840 0.065 0.000 0.821 114 L CB 0.733 42.830 42.059 0.062 0.000 1.101 114 L HN 0.673 nan 8.230 nan 0.000 0.488 115 S N -1.397 114.354 115.700 0.085 0.000 2.694 115 S HA 0.175 4.645 4.470 0.000 0.000 0.273 115 S C -0.065 174.509 174.600 -0.044 0.000 1.180 115 S CA -0.648 57.578 58.200 0.042 0.000 0.864 115 S CB 0.869 64.118 63.200 0.082 0.000 1.198 115 S HN 0.561 nan 8.310 nan 0.000 0.499 116 D N -0.082 120.196 120.400 -0.204 0.000 2.309 116 D HA 0.090 4.731 4.640 0.000 0.000 0.212 116 D C 0.518 176.403 176.300 -0.690 0.000 0.968 116 D CA 1.583 55.281 54.000 -0.503 0.000 0.882 116 D CB -0.253 40.096 40.800 -0.751 0.000 0.918 116 D HN 0.565 nan 8.370 nan 0.000 0.503 117 Y N -1.020 119.251 120.300 -0.049 0.000 2.500 117 Y HA 0.383 4.933 4.550 0.000 0.000 0.246 117 Y C 0.387 176.258 175.900 -0.048 0.000 1.146 117 Y CA -0.290 57.767 58.100 -0.070 0.000 1.230 117 Y CB 0.903 39.326 38.460 -0.062 0.000 1.214 117 Y HN -0.179 nan 8.280 nan 0.000 0.526 118 I N 0.723 121.351 120.570 0.097 0.000 2.493 118 I HA 0.283 4.453 4.170 0.000 0.000 0.279 118 I C -1.292 174.924 176.117 0.165 0.000 1.045 118 I CA -0.382 60.984 61.300 0.111 0.000 1.106 118 I CB 1.190 39.254 38.000 0.105 0.000 1.216 118 I HN 0.083 nan 8.210 nan 0.000 0.459 119 H N 6.547 125.647 119.070 0.051 0.000 2.954 119 H HA 0.469 5.025 4.556 0.000 0.000 0.361 119 H C -2.870 172.634 175.328 0.293 0.000 1.122 119 H CA -1.345 54.778 56.048 0.124 0.000 1.217 119 H CB 3.153 32.966 29.762 0.085 0.000 1.776 119 H HN 0.202 nan 8.280 nan 0.000 0.533 120 P HA 0.066 nan 4.420 nan 0.000 0.272 120 P C -0.769 176.675 177.300 0.239 0.000 1.223 120 P CA -0.351 62.855 63.100 0.178 0.000 0.784 120 P CB 0.849 32.538 31.700 -0.017 0.000 0.923 121 V N 0.074 119.994 119.914 0.011 0.000 2.837 121 V HA 0.427 4.548 4.120 0.000 0.000 0.310 121 V C 0.085 176.024 176.094 -0.258 0.000 1.059 121 V CA -0.615 61.422 62.300 -0.438 0.000 1.004 121 V CB 0.980 32.357 31.823 -0.743 0.000 1.045 121 V HN 0.557 nan 8.190 nan 0.000 0.465 122 C N 2.689 121.768 119.300 -0.368 0.000 2.405 122 C HA 0.615 5.075 4.460 0.000 0.000 0.365 122 C C 0.403 175.302 174.990 -0.151 0.000 1.233 122 C CA -0.686 58.145 59.018 -0.313 0.000 2.230 122 C CB 0.212 27.556 27.740 -0.659 0.000 2.443 122 C HN 0.770 nan 8.230 nan 0.000 0.556 123 L N 3.045 124.279 121.223 0.019 0.000 2.399 123 L HA 0.373 4.713 4.340 0.000 0.000 0.266 123 L C -2.019 175.049 176.870 0.329 0.000 1.114 123 L CA -1.297 53.635 54.840 0.152 0.000 0.804 123 L CB 0.710 42.845 42.059 0.127 0.000 1.146 123 L HN 0.378 nan 8.230 nan 0.000 0.451 124 P HA 0.184 nan 4.420 nan 0.000 0.276 124 P C -1.700 175.761 177.300 0.268 0.000 1.261 124 P CA -0.442 62.809 63.100 0.250 0.000 0.800 124 P CB 0.618 32.338 31.700 0.034 0.000 1.066 125 D N -1.307 119.100 120.400 0.012 0.000 2.533 125 D HA 0.257 4.897 4.640 0.000 0.000 0.247 125 D C 0.770 176.898 176.300 -0.287 0.000 1.056 125 D CA -0.771 53.300 54.000 0.119 0.000 1.054 125 D CB 0.592 41.434 40.800 0.070 0.000 1.400 125 D HN -0.033 nan 8.370 nan 0.000 0.533 126 K N -0.205 120.170 120.400 -0.041 0.000 2.020 126 K HA -0.249 4.071 4.320 0.000 0.000 0.212 126 K C 1.758 178.204 176.600 -0.257 0.000 1.050 126 K CA 1.622 57.816 56.287 -0.155 0.000 0.929 126 K CB -0.382 32.170 32.500 0.087 0.000 0.714 126 K HN 0.673 nan 8.250 nan 0.000 0.443 127 Q N 0.770 120.466 119.800 -0.173 0.000 1.956 127 Q HA -0.112 4.229 4.340 0.000 0.000 0.208 127 Q C -0.141 175.691 176.000 -0.280 0.000 0.998 127 Q CA 1.636 57.331 55.803 -0.181 0.000 0.855 127 Q CB -0.271 28.384 28.738 -0.138 0.000 0.928 127 Q HN 0.196 nan 8.270 nan 0.000 0.418 128 T N 1.791 116.120 114.554 -0.374 0.000 2.792 128 T HA 0.144 4.494 4.350 0.000 0.000 0.286 128 T C 0.735 175.149 174.700 -0.477 0.000 0.970 128 T CA 0.806 62.606 62.100 -0.500 0.000 1.187 128 T CB 0.333 68.704 68.868 -0.827 0.000 0.915 128 T HN 0.508 nan 8.240 nan 0.000 0.529 129 L N 1.285 122.292 121.223 -0.360 0.000 2.462 129 L HA -0.152 4.188 4.340 0.000 0.000 0.463 129 L C 0.951 177.750 176.870 -0.118 0.000 0.716 129 L CA 0.456 55.172 54.840 -0.206 0.000 2.997 129 L CB -0.985 40.932 42.059 -0.236 0.000 0.811 129 L HN 0.517 nan 8.230 nan 0.000 0.710 130 L N 2.664 123.727 121.223 -0.267 0.000 2.416 130 L HA 0.103 4.444 4.340 0.000 0.000 0.243 130 L C -0.268 176.585 176.870 -0.029 0.000 1.373 130 L CA 0.287 55.016 54.840 -0.185 0.000 1.227 130 L CB -0.516 41.435 42.059 -0.181 0.000 1.428 130 L HN 0.153 nan 8.230 nan 0.000 0.425 131 H N 0.628 119.584 119.070 -0.189 0.000 2.589 131 H HA 0.422 4.978 4.556 0.000 0.000 0.351 131 H C 0.187 175.185 175.328 -0.550 0.000 1.074 131 H CA -1.180 54.606 56.048 -0.436 0.000 1.203 131 H CB 1.594 30.938 29.762 -0.696 0.000 1.558 131 H HN 0.367 nan 8.280 nan 0.000 0.522 132 A N 1.407 124.066 122.820 -0.269 0.000 2.613 132 A HA 0.358 4.679 4.320 0.000 0.000 0.230 132 A C 1.567 178.981 177.584 -0.283 0.000 1.051 132 A CA 1.308 53.207 52.037 -0.231 0.000 0.754 132 A CB -0.601 18.288 19.000 -0.186 0.000 0.979 132 A HN 1.250 nan 8.150 nan 0.000 0.510 133 G N 0.425 109.146 108.800 -0.132 0.000 2.268 133 G HA2 -0.204 3.756 3.960 0.000 0.000 0.240 133 G HA3 -0.204 3.756 3.960 0.000 0.000 0.240 133 G C 0.092 175.082 174.900 0.150 0.000 1.010 133 G CA 0.301 45.378 45.100 -0.038 0.000 0.618 133 G HN 0.770 nan 8.290 nan 0.000 0.516 134 F N 1.927 121.867 119.950 -0.017 0.000 2.429 134 F HA 0.587 5.114 4.527 0.000 0.000 0.348 134 F C 1.056 176.846 175.800 -0.016 0.000 1.109 134 F CA -0.880 57.105 58.000 -0.025 0.000 1.232 134 F CB 0.921 39.894 39.000 -0.046 0.000 1.157 134 F HN -0.033 nan 8.300 nan 0.000 0.564 135 K N 1.071 121.565 120.400 0.156 0.000 2.156 135 K HA 0.637 4.957 4.320 0.000 0.000 0.271 135 K C 0.344 176.954 176.600 0.017 0.000 0.995 135 K CA -0.480 55.850 56.287 0.073 0.000 0.890 135 K CB 1.597 34.120 32.500 0.040 0.000 1.073 135 K HN 0.828 nan 8.250 nan 0.000 0.454 136 G N 1.305 110.075 108.800 -0.051 0.000 3.013 136 G HA2 0.563 4.524 3.960 0.000 0.000 0.278 136 G HA3 0.563 4.524 3.960 0.000 0.000 0.278 136 G C -1.357 173.207 174.900 -0.560 0.000 1.353 136 G CA -0.571 44.283 45.100 -0.410 0.000 1.043 136 G HN 0.513 nan 8.290 nan 0.000 0.523 137 R N -0.945 119.122 120.500 -0.722 0.000 2.673 137 R HA 0.624 4.964 4.340 0.000 0.000 0.281 137 R C -1.641 174.419 176.300 -0.400 0.000 0.991 137 R CA -0.451 55.421 56.100 -0.379 0.000 0.896 137 R CB 2.287 32.544 30.300 -0.072 0.000 1.201 137 R HN 0.376 nan 8.270 nan 0.000 0.457 138 V N 2.096 121.893 119.914 -0.195 0.000 2.769 138 V HA 0.621 4.741 4.120 0.000 0.000 0.312 138 V C -0.379 175.686 176.094 -0.048 0.000 1.061 138 V CA -0.723 61.543 62.300 -0.056 0.000 0.931 138 V CB 1.950 33.824 31.823 0.086 0.000 1.010 138 V HN 0.998 nan 8.190 nan 0.000 0.433 139 T N -0.052 114.473 114.554 -0.048 0.000 2.916 139 T HA 0.941 5.291 4.350 0.000 0.000 0.305 139 T C -0.230 174.352 174.700 -0.196 0.000 1.119 139 T CA -0.289 61.719 62.100 -0.154 0.000 1.008 139 T CB 2.051 70.791 68.868 -0.213 0.000 1.129 139 T HN 1.494 nan 8.240 nan 0.000 0.480 140 G N -0.115 108.479 108.800 -0.343 0.000 2.356 140 G HA2 0.439 4.399 3.960 0.000 0.000 0.294 140 G HA3 0.439 4.399 3.960 0.000 0.000 0.294 140 G C -1.450 173.188 174.900 -0.437 0.000 1.423 140 G CA -0.838 44.045 45.100 -0.362 0.000 0.806 140 G HN 0.653 nan 8.290 nan 0.000 0.527 141 W N 1.026 122.332 121.300 0.009 0.000 2.926 141 W HA 0.405 5.065 4.660 0.000 0.000 0.419 141 W C 0.965 177.484 176.519 0.000 0.000 0.993 141 W CA -0.296 57.046 57.345 -0.006 0.000 2.025 141 W CB 0.929 30.394 29.460 0.008 0.000 1.152 141 W HN 0.791 nan 8.180 nan 0.000 0.659 142 G N 1.486 110.369 108.800 0.138 0.000 2.572 142 G HA2 0.068 4.028 3.960 0.000 0.000 0.261 142 G HA3 0.068 4.028 3.960 0.000 0.000 0.261 142 G C 0.359 175.268 174.900 0.013 0.000 1.197 142 G CA -0.461 44.693 45.100 0.089 0.000 0.870 142 G HN -0.102 nan 8.290 nan 0.000 0.548 143 N N -0.705 117.962 118.700 -0.055 0.000 2.237 143 N HA -0.049 4.691 4.740 0.000 0.000 0.245 143 N C 1.103 176.551 175.510 -0.103 0.000 1.239 143 N CA 0.381 53.337 53.050 -0.157 0.000 0.842 143 N CB 0.574 38.896 38.487 -0.276 0.000 1.089 143 N HN 0.517 nan 8.380 nan 0.000 0.454 144 R N 0.696 121.121 120.500 -0.126 0.000 2.393 144 R HA 0.254 4.595 4.340 0.000 0.000 0.244 144 R C 0.043 176.295 176.300 -0.081 0.000 0.920 144 R CA 0.156 56.208 56.100 -0.080 0.000 1.076 144 R CB 0.467 30.727 30.300 -0.067 0.000 1.119 144 R HN 0.395 nan 8.270 nan 0.000 0.524 145 R N -1.131 119.299 120.500 -0.115 0.000 2.739 145 R HA 0.133 4.473 4.340 0.000 0.000 0.271 145 R C -0.063 176.190 176.300 -0.078 0.000 1.010 145 R CA -0.571 55.477 56.100 -0.087 0.000 0.897 145 R CB 1.611 31.852 30.300 -0.099 0.000 1.236 145 R HN -0.042 nan 8.270 nan 0.000 0.466 146 E N 0.329 120.516 120.200 -0.022 0.000 2.057 146 E HA -0.018 4.332 4.350 0.000 0.000 0.190 146 E C -0.211 176.422 176.600 0.054 0.000 0.969 146 E CA 0.790 57.202 56.400 0.020 0.000 0.812 146 E CB 0.288 30.008 29.700 0.033 0.000 0.777 146 E HN 0.628 nan 8.360 nan 0.000 0.455 147 T N 1.571 116.156 114.554 0.050 0.000 2.771 147 T HA -0.028 4.322 4.350 0.000 0.000 0.277 147 T C -0.443 174.327 174.700 0.118 0.000 0.919 147 T CA -0.468 61.687 62.100 0.091 0.000 1.163 147 T CB -0.050 68.856 68.868 0.063 0.000 0.876 147 T HN 0.141 nan 8.240 nan 0.000 0.545 148 W N 4.269 125.584 121.300 0.026 0.000 2.591 148 W HA 0.138 4.798 4.660 0.001 0.000 0.330 148 W C 0.395 176.927 176.519 0.021 0.000 1.435 148 W CA -1.420 55.941 57.345 0.025 0.000 1.350 148 W CB -0.332 29.144 29.460 0.025 0.000 1.434 148 W HN 0.425 nan 8.180 nan 0.000 0.553 149 E N 4.659 124.852 120.200 -0.012 0.000 2.343 149 E HA -0.062 4.288 4.350 0.000 0.000 0.269 149 E C 1.434 177.984 176.600 -0.083 0.000 1.047 149 E CA -0.368 56.014 56.400 -0.029 0.000 0.874 149 E CB 1.189 30.886 29.700 -0.007 0.000 1.033 149 E HN 0.017 nan 8.360 nan 0.000 0.409 150 V N 5.384 125.199 119.914 -0.164 0.000 2.300 150 V HA -0.047 4.073 4.120 0.000 0.000 0.241 150 V C 1.056 177.022 176.094 -0.213 0.000 1.034 150 V CA 0.711 62.844 62.300 -0.279 0.000 1.021 150 V CB -0.615 30.824 31.823 -0.640 0.000 0.662 150 V HN 0.183 nan 8.190 nan 0.000 0.458 151 Q N 3.228 122.918 119.800 -0.183 0.000 2.255 151 Q HA 0.230 4.570 4.340 0.000 0.000 0.280 151 Q C -2.155 173.839 176.000 -0.010 0.000 1.068 151 Q CA -1.394 54.364 55.803 -0.076 0.000 0.911 151 Q CB -0.007 28.722 28.738 -0.015 0.000 1.157 151 Q HN 0.207 nan 8.270 nan 0.000 0.380 152 P HA 0.038 nan 4.420 nan 0.000 0.274 152 P C 1.341 178.693 177.300 0.087 0.000 1.246 152 P CA -0.358 62.774 63.100 0.052 0.000 0.795 152 P CB 1.188 32.928 31.700 0.066 0.000 1.006 153 S N 0.346 116.092 115.700 0.076 0.000 2.441 153 S HA 0.076 4.546 4.470 0.000 0.000 0.224 153 S C 0.984 175.651 174.600 0.112 0.000 1.043 153 S CA 0.295 58.541 58.200 0.075 0.000 0.948 153 S CB -0.395 62.839 63.200 0.057 0.000 0.810 153 S HN 0.235 nan 8.310 nan 0.000 0.504 154 V N -1.467 118.521 119.914 0.123 0.000 3.141 154 V HA 0.714 4.834 4.120 0.000 0.000 0.312 154 V C -0.393 175.733 176.094 0.053 0.000 1.157 154 V CA -1.621 60.736 62.300 0.094 0.000 1.041 154 V CB 1.219 33.007 31.823 -0.059 0.000 1.071 154 V HN 0.254 nan 8.190 nan 0.000 0.441 155 L N 2.690 123.841 121.223 -0.121 0.000 2.578 155 L HA 0.239 4.580 4.340 0.000 0.000 0.279 155 L C 0.303 176.933 176.870 -0.400 0.000 1.227 155 L CA 1.181 55.660 54.840 -0.602 0.000 0.900 155 L CB -0.039 41.589 42.059 -0.718 0.000 1.144 155 L HN 0.827 nan 8.230 nan 0.000 0.496 156 Q N 3.663 123.251 119.800 -0.354 0.000 2.214 156 Q HA 0.583 4.923 4.340 0.000 0.000 0.251 156 Q C -0.905 174.976 176.000 -0.198 0.000 0.936 156 Q CA -0.451 55.231 55.803 -0.202 0.000 0.894 156 Q CB 2.197 30.858 28.738 -0.129 0.000 1.252 156 Q HN 0.562 nan 8.270 nan 0.000 0.448 157 V N 1.005 120.844 119.914 -0.126 0.000 2.925 157 V HA 0.806 4.926 4.120 0.000 0.000 0.311 157 V C -1.488 174.577 176.094 -0.048 0.000 1.104 157 V CA -0.680 61.559 62.300 -0.102 0.000 0.954 157 V CB 2.450 34.211 31.823 -0.104 0.000 1.022 157 V HN 0.525 nan 8.190 nan 0.000 0.427 158 V N 5.233 125.130 119.914 -0.028 0.000 3.000 158 V HA 0.640 4.760 4.120 0.000 0.000 0.300 158 V C -1.490 174.612 176.094 0.014 0.000 1.251 158 V CA -0.699 61.611 62.300 0.017 0.000 0.972 158 V CB 2.777 34.629 31.823 0.048 0.000 1.065 158 V HN 1.007 nan 8.190 nan 0.000 0.431 159 N N 5.386 124.118 118.700 0.054 0.000 2.399 159 N HA 0.763 5.504 4.740 0.000 0.000 0.295 159 N C -1.231 174.327 175.510 0.080 0.000 1.048 159 N CA -0.259 52.811 53.050 0.033 0.000 0.886 159 N CB 2.078 40.600 38.487 0.060 0.000 1.185 159 N HN 0.592 nan 8.380 nan 0.000 0.487 160 L N 1.874 123.104 121.223 0.011 0.000 2.422 160 L HA 0.542 4.882 4.340 0.000 0.000 0.264 160 L C -2.556 174.315 176.870 0.001 0.000 0.984 160 L CA -1.979 52.855 54.840 -0.010 0.000 0.819 160 L CB 2.946 45.087 42.059 0.137 0.000 1.330 160 L HN 0.218 nan 8.230 nan 0.000 0.410 161 P HA 0.299 nan 4.420 nan 0.000 0.284 161 P C -0.851 176.453 177.300 0.007 0.000 1.253 161 P CA -0.390 62.667 63.100 -0.072 0.000 0.800 161 P CB 0.776 32.354 31.700 -0.204 0.000 0.961 162 L N 2.653 123.897 121.223 0.035 0.000 2.380 162 L HA 0.319 4.659 4.340 0.000 0.000 0.273 162 L C 0.689 177.513 176.870 -0.077 0.000 1.138 162 L CA -0.403 54.418 54.840 -0.032 0.000 0.832 162 L CB 0.576 42.568 42.059 -0.110 0.000 1.124 162 L HN 0.210 nan 8.230 nan 0.000 0.454 163 V N -0.275 119.574 119.914 -0.108 0.000 2.850 163 V HA 0.499 4.619 4.120 0.000 0.000 0.315 163 V C -0.274 175.723 176.094 -0.162 0.000 1.064 163 V CA -1.063 61.136 62.300 -0.167 0.000 0.979 163 V CB 1.692 33.320 31.823 -0.324 0.000 1.039 163 V HN 0.696 nan 8.190 nan 0.000 0.452 164 E N 1.776 121.884 120.200 -0.154 0.000 2.414 164 E HA 0.201 4.551 4.350 0.000 0.000 0.263 164 E C 1.002 177.539 176.600 -0.105 0.000 1.000 164 E CA 0.279 56.607 56.400 -0.119 0.000 0.914 164 E CB 0.404 30.042 29.700 -0.105 0.000 0.948 164 E HN 0.722 nan 8.360 nan 0.000 0.444 165 R N 4.022 124.488 120.500 -0.056 0.000 2.133 165 R HA -0.169 4.172 4.340 0.000 0.000 0.247 165 R C -0.855 175.440 176.300 -0.009 0.000 1.151 165 R CA 1.655 57.749 56.100 -0.009 0.000 0.971 165 R CB -0.838 29.474 30.300 0.019 0.000 0.866 165 R HN 0.465 nan 8.270 nan 0.000 0.447 166 P HA -0.132 nan 4.420 nan 0.000 0.215 166 P C 1.234 178.522 177.300 -0.021 0.000 1.153 166 P CA 1.203 64.294 63.100 -0.014 0.000 0.853 166 P CB 0.061 31.749 31.700 -0.021 0.000 0.788 167 V N -0.716 119.155 119.914 -0.072 0.000 2.392 167 V HA -0.296 3.824 4.120 0.000 0.000 0.249 167 V C 2.492 178.495 176.094 -0.152 0.000 1.059 167 V CA 1.945 64.175 62.300 -0.117 0.000 1.051 167 V CB -1.567 30.125 31.823 -0.219 0.000 0.658 167 V HN 0.221 nan 8.190 nan 0.000 0.455 168 c N -0.332 118.170 118.600 -0.164 0.000 2.436 168 c HA -0.163 4.407 4.570 0.000 0.000 0.277 168 c C 2.788 177.001 174.090 0.206 0.000 1.241 168 c CA 1.314 57.624 56.329 -0.032 0.000 1.721 168 c CB -0.921 41.614 42.510 0.041 0.000 2.043 168 c HN 0.575 nan 8.230 nan 0.000 0.472 169 K N 1.142 121.628 120.400 0.144 0.000 2.063 169 K HA -0.169 4.151 4.320 0.000 0.000 0.208 169 K C 2.015 178.683 176.600 0.112 0.000 1.048 169 K CA 1.763 58.127 56.287 0.128 0.000 0.928 169 K CB -0.284 32.260 32.500 0.074 0.000 0.713 169 K HN 0.453 nan 8.250 nan 0.000 0.442 170 A N 0.533 123.407 122.820 0.090 0.000 2.066 170 A HA -0.006 4.314 4.320 0.000 0.000 0.218 170 A C 1.181 178.843 177.584 0.130 0.000 1.157 170 A CA 0.498 52.588 52.037 0.088 0.000 0.670 170 A CB -0.245 18.794 19.000 0.065 0.000 0.804 170 A HN 0.064 nan 8.150 nan 0.000 0.453 171 S N -1.235 114.576 115.700 0.186 0.000 2.428 171 S HA 0.024 4.494 4.470 0.000 0.000 0.230 171 S C 0.688 175.439 174.600 0.251 0.000 1.014 171 S CA -0.108 58.249 58.200 0.262 0.000 0.957 171 S CB 0.083 63.548 63.200 0.441 0.000 0.784 171 S HN -0.024 nan 8.310 nan 0.000 0.499 172 T N 0.417 115.119 114.554 0.247 0.000 2.907 172 T HA 0.475 4.825 4.350 0.000 0.000 0.292 172 T C -0.385 174.394 174.700 0.132 0.000 1.043 172 T CA -0.971 61.262 62.100 0.222 0.000 1.003 172 T CB 1.809 70.869 68.868 0.320 0.000 1.084 172 T HN 0.248 nan 8.240 nan 0.000 0.483 173 R N 3.394 123.953 120.500 0.097 0.000 3.081 173 R HA 0.447 4.787 4.340 0.000 0.000 0.280 173 R C -0.417 175.884 176.300 0.002 0.000 1.372 173 R CA -0.030 56.096 56.100 0.044 0.000 1.242 173 R CB -0.465 29.856 30.300 0.036 0.000 1.316 173 R HN 0.546 nan 8.270 nan 0.000 0.585 174 I N 0.655 121.221 120.570 -0.006 0.000 2.569 174 I HA 0.275 4.445 4.170 0.000 0.000 0.296 174 I C -0.016 176.037 176.117 -0.107 0.000 1.028 174 I CA -1.263 59.974 61.300 -0.106 0.000 1.082 174 I CB 1.985 39.847 38.000 -0.230 0.000 1.264 174 I HN 0.088 nan 8.210 nan 0.000 0.429 175 R N 6.180 126.599 120.500 -0.136 0.000 2.402 175 R HA 0.168 4.508 4.340 0.000 0.000 0.331 175 R C -0.236 175.996 176.300 -0.114 0.000 1.040 175 R CA -0.413 55.622 56.100 -0.107 0.000 0.980 175 R CB 0.113 30.347 30.300 -0.110 0.000 0.967 175 R HN 0.392 nan 8.270 nan 0.000 0.440 176 I N 2.667 123.198 120.570 -0.064 0.000 3.378 176 I HA 0.178 4.348 4.170 0.000 0.000 0.284 176 I C 0.957 177.068 176.117 -0.010 0.000 1.157 176 I CA 0.106 61.389 61.300 -0.029 0.000 1.193 176 I CB 0.892 38.921 38.000 0.047 0.000 1.461 176 I HN 0.652 nan 8.210 nan 0.000 0.674 177 T N 2.128 116.703 114.554 0.035 0.000 2.769 177 T HA 0.206 4.557 4.350 0.000 0.000 0.306 177 T C 0.835 175.568 174.700 0.054 0.000 1.400 177 T CA -0.601 61.511 62.100 0.021 0.000 1.007 177 T CB 1.467 70.336 68.868 0.002 0.000 1.392 177 T HN 0.135 nan 8.240 nan 0.000 0.500 178 D N 1.693 122.104 120.400 0.019 0.000 2.355 178 D HA 0.074 4.714 4.640 0.000 0.000 0.218 178 D C 1.260 177.559 176.300 -0.001 0.000 1.004 178 D CA 0.530 54.530 54.000 -0.000 0.000 0.880 178 D CB 0.464 41.238 40.800 -0.044 0.000 0.911 178 D HN 0.119 nan 8.370 nan 0.000 0.528 179 N N 0.869 119.598 118.700 0.048 0.000 2.346 179 N HA 0.122 4.862 4.740 0.000 0.000 0.225 179 N C 0.062 175.695 175.510 0.204 0.000 1.144 179 N CA 0.114 53.225 53.050 0.102 0.000 0.837 179 N CB 0.285 38.789 38.487 0.028 0.000 1.069 179 N HN 0.224 nan 8.380 nan 0.000 0.487 180 M N -0.634 119.126 119.600 0.266 0.000 2.562 180 M HA 0.352 4.832 4.480 0.000 0.000 0.281 180 M C -1.737 174.805 176.300 0.402 0.000 1.195 180 M CA -0.729 54.746 55.300 0.292 0.000 0.888 180 M CB 1.097 33.870 32.600 0.288 0.000 1.731 180 M HN -0.312 nan 8.290 nan 0.000 0.493 181 F N 0.419 120.526 119.950 0.261 0.000 2.691 181 F HA 0.940 5.467 4.527 0.000 0.000 0.334 181 F C -1.437 174.354 175.800 -0.015 0.000 1.107 181 F CA -1.563 56.519 58.000 0.137 0.000 0.991 181 F CB 0.914 39.954 39.000 0.067 0.000 1.400 181 F HN 0.338 nan 8.300 nan 0.000 0.503 182 c N 1.231 119.909 118.600 0.129 0.000 2.994 182 c HA 0.999 5.570 4.570 0.000 0.000 0.305 182 c C -0.992 173.089 174.090 -0.015 0.000 1.251 182 c CA -0.101 56.047 56.329 -0.302 0.000 1.478 182 c CB 0.790 42.672 42.510 -1.046 0.000 1.922 182 c HN 1.632 nan 8.230 nan 0.000 0.472 183 A N 2.030 124.900 122.820 0.082 0.000 2.520 183 A HA 0.765 5.085 4.320 0.000 0.000 0.298 183 A C -1.589 176.132 177.584 0.228 0.000 1.051 183 A CA -0.477 51.659 52.037 0.165 0.000 0.690 183 A CB 0.742 19.873 19.000 0.219 0.000 1.281 183 A HN 0.958 nan 8.150 nan 0.000 0.402 184 Y N 1.184 121.547 120.300 0.104 0.000 2.304 184 Y HA 0.262 4.812 4.550 0.001 0.000 0.327 184 Y C 1.539 177.478 175.900 0.065 0.000 1.209 184 Y CA 0.224 58.380 58.100 0.095 0.000 1.299 184 Y CB 1.157 39.645 38.460 0.047 0.000 1.249 184 Y HN 0.738 nan 8.280 nan 0.000 0.519 185 K N 1.233 121.795 120.400 0.271 0.000 2.418 185 K HA -0.015 4.305 4.320 0.000 0.000 0.195 185 K C 0.159 176.827 176.600 0.114 0.000 1.035 185 K CA 0.161 56.569 56.287 0.201 0.000 1.003 185 K CB -0.030 32.597 32.500 0.212 0.000 0.793 185 K HN 0.591 nan 8.250 nan 0.000 0.494 186 K N 0.834 120.973 120.400 -0.435 0.000 2.594 186 K HA -0.255 4.065 4.320 0.000 0.000 0.342 186 K C 0.089 176.363 176.600 -0.544 0.000 1.395 186 K CA 1.304 57.201 56.287 -0.650 0.000 1.046 186 K CB -0.109 31.680 32.500 -1.185 0.000 1.122 186 K HN 0.188 nan 8.250 nan 0.000 0.936 187 R N -0.857 119.443 120.500 -0.335 0.000 3.003 187 R HA 0.798 5.138 4.340 0.000 0.000 0.251 187 R C -0.558 175.793 176.300 0.085 0.000 1.265 187 R CA -0.859 55.207 56.100 -0.056 0.000 1.026 187 R CB 2.104 32.379 30.300 -0.042 0.000 1.307 187 R HN 0.882 nan 8.270 nan 0.000 0.475 188 G N 0.910 109.777 108.800 0.112 0.000 2.653 188 G HA2 0.261 4.221 3.960 0.000 0.000 0.656 188 G HA3 0.261 4.221 3.960 0.000 0.000 0.656 188 G C -2.012 172.969 174.900 0.135 0.000 1.419 188 G CA -0.571 44.606 45.100 0.129 0.000 0.862 188 G HN 0.633 nan 8.290 nan 0.000 0.639 189 D N -0.280 120.180 120.400 0.100 0.000 2.728 189 D HA 0.737 5.377 4.640 0.000 0.000 0.249 189 D C 0.430 176.784 176.300 0.090 0.000 1.225 189 D CA 0.712 54.773 54.000 0.101 0.000 0.748 189 D CB 1.409 42.239 40.800 0.050 0.000 1.326 189 D HN 1.293 nan 8.370 nan 0.000 0.426 190 A N 0.409 123.295 122.820 0.110 0.000 2.346 190 A HA 0.666 4.986 4.320 0.000 0.000 0.255 190 A C 0.124 177.738 177.584 0.051 0.000 1.113 190 A CA 0.068 52.163 52.037 0.096 0.000 0.798 190 A CB 0.363 19.435 19.000 0.120 0.000 1.073 190 A HN 0.814 nan 8.150 nan 0.000 0.502 191 c N -1.785 116.847 118.600 0.054 0.000 3.259 191 c HA 0.509 5.079 4.570 0.000 0.000 0.344 191 c C -1.176 172.956 174.090 0.069 0.000 1.401 191 c CA -0.688 55.668 56.329 0.045 0.000 1.219 191 c CB 0.604 43.124 42.510 0.015 0.000 1.521 191 c HN 0.983 nan 8.230 nan 0.000 0.455 192 E N 0.820 121.066 120.200 0.077 0.000 2.652 192 E HA 0.386 4.736 4.350 0.000 0.000 0.255 192 E C 1.005 177.674 176.600 0.114 0.000 0.952 192 E CA 2.007 58.477 56.400 0.117 0.000 0.947 192 E CB -0.139 29.651 29.700 0.150 0.000 0.912 192 E HN 1.453 nan 8.360 nan 0.000 0.489 193 G N 3.325 112.213 108.800 0.147 0.000 2.213 193 G HA2 -0.259 3.701 3.960 0.000 0.000 0.226 193 G HA3 -0.259 3.701 3.960 0.000 0.000 0.226 193 G C 0.746 175.741 174.900 0.158 0.000 0.992 193 G CA 0.151 45.343 45.100 0.154 0.000 0.632 193 G HN 0.527 nan 8.290 nan 0.000 0.511 194 D N 1.042 121.525 120.400 0.139 0.000 2.333 194 D HA 0.216 4.857 4.640 0.000 0.000 0.208 194 D C 1.524 177.918 176.300 0.157 0.000 0.984 194 D CA 0.750 54.829 54.000 0.132 0.000 0.873 194 D CB 0.055 40.920 40.800 0.109 0.000 0.935 194 D HN 0.366 nan 8.370 nan 0.000 0.521 195 S N -0.552 115.256 115.700 0.179 0.000 2.553 195 S HA 0.226 4.696 4.470 0.000 0.000 0.293 195 S C 1.621 176.306 174.600 0.142 0.000 1.296 195 S CA 0.966 59.288 58.200 0.202 0.000 1.046 195 S CB 0.631 63.979 63.200 0.247 0.000 0.810 195 S HN 0.484 nan 8.310 nan 0.000 0.505 196 G N 1.825 110.715 108.800 0.150 0.000 2.245 196 G HA2 -0.226 3.734 3.960 0.000 0.000 0.264 196 G HA3 -0.226 3.734 3.960 0.000 0.000 0.264 196 G C 0.450 175.450 174.900 0.167 0.000 0.985 196 G CA 0.163 45.342 45.100 0.131 0.000 0.625 196 G HN 1.181 nan 8.290 nan 0.000 0.536 197 G N 0.983 109.889 108.800 0.178 0.000 2.544 197 G HA2 0.536 4.496 3.960 0.000 0.000 0.242 197 G HA3 0.536 4.496 3.960 0.000 0.000 0.242 197 G C -1.667 173.358 174.900 0.209 0.000 1.247 197 G CA -0.054 45.149 45.100 0.172 0.000 0.840 197 G HN 0.382 nan 8.290 nan 0.000 0.578 198 P HA 0.323 nan 4.420 nan 0.000 0.281 198 P C -1.396 176.031 177.300 0.212 0.000 1.249 198 P CA -0.528 62.699 63.100 0.213 0.000 0.810 198 P CB 1.518 33.339 31.700 0.202 0.000 1.008 199 F N 3.635 123.626 119.950 0.069 0.000 2.445 199 F HA 0.410 4.937 4.527 0.000 0.000 0.348 199 F C -0.690 175.146 175.800 0.060 0.000 1.125 199 F CA -0.642 57.354 58.000 -0.008 0.000 0.983 199 F CB 0.951 39.839 39.000 -0.187 0.000 1.198 199 F HN 0.181 nan 8.300 nan 0.000 0.436 200 V N 4.032 123.882 119.914 -0.107 0.000 3.046 200 V HA 0.724 4.844 4.120 0.000 0.000 0.316 200 V C -0.815 175.307 176.094 0.046 0.000 1.104 200 V CA -0.947 61.398 62.300 0.075 0.000 1.006 200 V CB 2.230 34.164 31.823 0.185 0.000 1.058 200 V HN 0.787 nan 8.190 nan 0.000 0.440 201 M N 2.172 121.831 119.600 0.098 0.000 2.378 201 M HA 0.504 4.984 4.480 0.000 0.000 0.289 201 M C -1.030 175.092 176.300 -0.297 0.000 1.136 201 M CA -0.529 54.729 55.300 -0.070 0.000 0.917 201 M CB 2.711 35.280 32.600 -0.053 0.000 1.669 201 M HN 0.858 nan 8.290 nan 0.000 0.461 202 K N 1.294 121.267 120.400 -0.712 0.000 2.227 202 K HA 0.382 4.703 4.320 0.000 0.000 0.280 202 K C 0.145 176.435 176.600 -0.518 0.000 1.041 202 K CA -0.108 55.547 56.287 -1.054 0.000 0.905 202 K CB 1.588 33.180 32.500 -1.514 0.000 1.068 202 K HN 0.722 nan 8.250 nan 0.000 0.470 203 S N 3.473 118.978 115.700 -0.326 0.000 2.371 203 S HA -0.097 4.373 4.470 0.000 0.000 0.159 203 S C 0.613 175.089 174.600 -0.206 0.000 1.281 203 S CA 1.019 59.089 58.200 -0.216 0.000 2.161 203 S CB -0.254 62.895 63.200 -0.083 0.000 0.406 203 S HN 1.004 nan 8.310 nan 0.000 0.374 204 N N 1.644 120.325 118.700 -0.032 0.000 2.231 204 N HA -0.352 4.389 4.740 0.000 0.000 0.232 204 N C -0.606 174.902 175.510 -0.004 0.000 1.357 204 N CA 0.165 53.216 53.050 0.001 0.000 0.795 204 N CB -1.047 37.466 38.487 0.043 0.000 1.266 204 N HN 0.396 nan 8.380 nan 0.000 0.616 205 N N -2.040 116.632 118.700 -0.047 0.000 2.714 205 N HA -0.168 4.573 4.740 0.000 0.000 0.250 205 N C -0.849 174.614 175.510 -0.078 0.000 1.117 205 N CA 0.325 53.327 53.050 -0.080 0.000 0.719 205 N CB -0.523 37.943 38.487 -0.035 0.000 1.081 205 N HN 0.595 nan 8.380 nan 0.000 0.557 206 R N -1.233 119.223 120.500 -0.074 0.000 2.758 206 R HA 0.487 4.827 4.340 0.000 0.000 0.265 206 R C -0.462 175.679 176.300 -0.265 0.000 1.016 206 R CA -0.591 55.453 56.100 -0.094 0.000 1.040 206 R CB 0.753 30.957 30.300 -0.160 0.000 1.152 206 R HN 0.072 nan 8.270 nan 0.000 0.503 207 W N 1.262 122.411 121.300 -0.252 0.000 2.349 207 W HA 0.318 4.978 4.660 0.000 0.000 0.309 207 W C -0.686 175.505 176.519 -0.547 0.000 1.083 207 W CA -0.120 57.039 57.345 -0.310 0.000 1.224 207 W CB 0.551 29.768 29.460 -0.404 0.000 1.256 207 W HN 0.376 nan 8.180 nan 0.000 0.461 208 Y N 1.473 121.706 120.300 -0.111 0.000 2.387 208 Y HA 0.264 4.814 4.550 0.000 0.000 0.336 208 Y C 0.320 176.174 175.900 -0.076 0.000 1.067 208 Y CA -1.203 56.834 58.100 -0.106 0.000 1.114 208 Y CB 1.636 40.036 38.460 -0.100 0.000 1.208 208 Y HN 0.300 nan 8.280 nan 0.000 0.458 209 Q N 3.455 123.283 119.800 0.045 0.000 2.360 209 Q HA 0.241 4.581 4.340 0.000 0.000 0.254 209 Q C -0.044 176.060 176.000 0.173 0.000 0.975 209 Q CA -0.457 55.391 55.803 0.076 0.000 0.912 209 Q CB 0.698 29.448 28.738 0.020 0.000 1.212 209 Q HN 0.778 nan 8.270 nan 0.000 0.452 210 M N 1.900 121.642 119.600 0.237 0.000 2.447 210 M HA 0.287 4.768 4.480 0.000 0.000 0.266 210 M C 0.797 177.285 176.300 0.315 0.000 1.120 210 M CA 0.616 56.046 55.300 0.217 0.000 1.166 210 M CB -0.037 32.655 32.600 0.153 0.000 1.349 210 M HN 0.575 nan 8.290 nan 0.000 0.463 211 G N 0.410 109.449 108.800 0.399 0.000 2.733 211 G HA2 0.741 4.701 3.960 0.000 0.000 0.288 211 G HA3 0.741 4.701 3.960 0.000 0.000 0.288 211 G C -1.399 173.650 174.900 0.247 0.000 1.373 211 G CA -0.592 44.657 45.100 0.250 0.000 0.895 211 G HN 0.139 nan 8.290 nan 0.000 0.479 212 I N 0.771 121.469 120.570 0.213 0.000 2.466 212 I HA 0.244 4.415 4.170 0.000 0.000 0.289 212 I C 0.019 176.325 176.117 0.316 0.000 1.026 212 I CA -0.985 60.466 61.300 0.252 0.000 1.078 212 I CB 2.212 40.335 38.000 0.205 0.000 1.249 212 I HN 0.106 nan 8.210 nan 0.000 0.429 213 V N 5.104 125.247 119.914 0.382 0.000 2.617 213 V HA -0.042 4.078 4.120 0.000 0.000 0.304 213 V C 0.847 177.044 176.094 0.171 0.000 1.040 213 V CA 0.866 63.350 62.300 0.306 0.000 1.149 213 V CB 0.994 32.993 31.823 0.292 0.000 0.914 213 V HN 0.985 nan 8.190 nan 0.000 0.487 214 S N 4.489 120.195 115.700 0.010 0.000 3.526 214 S HA 0.335 4.805 4.470 0.000 0.000 0.222 214 S C -0.166 174.538 174.600 0.173 0.000 1.001 214 S CA -0.021 58.290 58.200 0.184 0.000 0.831 214 S CB 0.547 63.880 63.200 0.222 0.000 0.941 214 S HN 0.883 nan 8.310 nan 0.000 0.585 215 W N 0.427 121.679 121.300 -0.080 0.000 2.988 215 W HA 0.673 5.333 4.660 0.001 0.000 0.355 215 W C -0.604 175.919 176.519 0.006 0.000 1.233 215 W CA -0.517 56.791 57.345 -0.062 0.000 1.176 215 W CB 0.416 29.820 29.460 -0.095 0.000 1.477 215 W HN 0.566 nan 8.180 nan 0.000 0.582 216 G N 0.443 109.303 108.800 0.101 0.000 2.523 216 G HA2 0.437 4.398 3.960 0.000 0.000 0.291 216 G HA3 0.437 4.398 3.960 0.000 0.000 0.291 216 G C -2.057 172.961 174.900 0.196 0.000 1.450 216 G CA -0.855 44.196 45.100 -0.082 0.000 0.790 216 G HN 0.514 nan 8.290 nan 0.000 0.496 220 c N 1.486 120.102 118.600 0.026 0.000 2.792 220 c HA 0.446 5.016 4.570 0.000 0.000 0.306 220 c C -0.184 173.907 174.090 0.001 0.000 1.462 220 c CA -0.676 55.660 56.329 0.012 0.000 1.640 220 c CB -1.679 40.840 42.510 0.015 0.000 2.434 220 c HN 0.077 nan 8.230 nan 0.000 0.538 221 R N 0.562 121.036 120.500 -0.042 0.000 3.681 221 R HA 0.071 4.411 4.340 0.000 0.000 0.252 221 R C -1.465 174.783 176.300 -0.086 0.000 1.000 221 R CA -0.210 55.864 56.100 -0.044 0.000 1.056 221 R CB 1.064 31.351 30.300 -0.022 0.000 1.243 221 R HN -0.298 nan 8.270 nan 0.000 0.549 222 D N 2.205 122.568 120.400 -0.062 0.000 2.424 222 D HA 0.018 4.659 4.640 0.000 0.000 0.244 222 D C 1.512 177.757 176.300 -0.091 0.000 1.134 222 D CA 0.813 54.768 54.000 -0.074 0.000 0.881 222 D CB 0.457 41.238 40.800 -0.032 0.000 1.191 222 D HN 0.584 nan 8.370 nan 0.000 0.445 223 G N 1.528 110.241 108.800 -0.145 0.000 2.220 223 G HA2 -0.280 3.680 3.960 0.000 0.000 0.269 223 G HA3 -0.280 3.680 3.960 0.000 0.000 0.269 223 G C 0.463 175.275 174.900 -0.146 0.000 0.977 223 G CA 0.469 45.510 45.100 -0.098 0.000 0.634 223 G HN 0.405 nan 8.290 nan 0.000 0.539 224 K N -0.420 119.827 120.400 -0.255 0.000 2.166 224 K HA 0.803 5.123 4.320 0.000 0.000 0.245 224 K C -0.503 175.810 176.600 -0.477 0.000 0.967 224 K CA -0.743 55.446 56.287 -0.164 0.000 0.863 224 K CB 1.214 33.688 32.500 -0.044 0.000 1.107 224 K HN 0.245 nan 8.250 nan 0.000 0.436 225 Y N -1.614 118.634 120.300 -0.087 0.000 2.634 225 Y HA 0.549 5.099 4.550 0.000 0.000 0.340 225 Y C 0.740 176.401 175.900 -0.398 0.000 1.058 225 Y CA -1.146 56.819 58.100 -0.225 0.000 1.081 225 Y CB 1.915 40.180 38.460 -0.325 0.000 1.295 225 Y HN 0.633 nan 8.280 nan 0.000 0.487 226 G N 0.566 109.197 108.800 -0.282 0.000 2.356 226 G HA2 0.553 4.513 3.960 0.000 0.000 0.322 226 G HA3 0.553 4.513 3.960 0.000 0.000 0.322 226 G C -1.742 172.576 174.900 -0.970 0.000 1.125 226 G CA -0.336 44.445 45.100 -0.531 0.000 0.885 226 G HN 0.297 nan 8.290 nan 0.000 0.467 227 F N 1.040 120.398 119.950 -0.987 0.000 2.420 227 F HA 0.498 5.025 4.527 0.000 0.000 0.342 227 F C -0.438 174.760 175.800 -1.004 0.000 1.113 227 F CA -0.358 57.081 58.000 -0.935 0.000 1.059 227 F CB 1.738 40.023 39.000 -1.192 0.000 1.128 227 F HN 0.322 nan 8.300 nan 0.000 0.475 228 Y N 1.330 121.342 120.300 -0.480 0.000 2.376 228 Y HA 0.167 4.717 4.550 0.000 0.000 0.340 228 Y C 0.257 175.865 175.900 -0.486 0.000 0.965 228 Y CA -1.166 56.582 58.100 -0.587 0.000 1.078 228 Y CB 0.935 38.689 38.460 -1.177 0.000 1.193 228 Y HN -0.070 nan 8.280 nan 0.000 0.452 229 T N 4.297 118.842 114.554 -0.015 0.000 2.905 229 T HA -0.055 4.295 4.350 0.000 0.000 0.299 229 T C 0.301 175.076 174.700 0.126 0.000 1.024 229 T CA -0.251 61.907 62.100 0.098 0.000 1.151 229 T CB 0.183 69.140 68.868 0.149 0.000 0.987 229 T HN -0.156 nan 8.240 nan 0.000 0.535 230 H N 6.026 125.201 119.070 0.175 0.000 2.934 230 H HA 0.166 4.722 4.556 0.000 0.000 0.273 230 H C 1.128 176.621 175.328 0.275 0.000 1.121 230 H CA -0.732 55.516 56.048 0.332 0.000 1.451 230 H CB 1.026 30.981 29.762 0.323 0.000 1.469 230 H HN -0.025 nan 8.280 nan 0.000 0.476 231 V N 6.051 126.106 119.914 0.236 0.000 2.358 231 V HA -0.182 3.938 4.120 0.000 0.000 0.246 231 V C 1.902 178.189 176.094 0.322 0.000 1.047 231 V CA 0.306 62.764 62.300 0.263 0.000 1.035 231 V CB -0.471 31.488 31.823 0.227 0.000 0.658 231 V HN 0.273 nan 8.190 nan 0.000 0.452 232 F N 1.157 121.225 119.950 0.197 0.000 2.102 232 F HA -0.131 4.396 4.527 0.000 0.000 0.298 232 F C 2.597 178.568 175.800 0.286 0.000 1.105 232 F CA 1.548 59.683 58.000 0.226 0.000 1.239 232 F CB -0.323 38.798 39.000 0.202 0.000 0.991 232 F HN -0.047 nan 8.300 nan 0.000 0.474 233 R N 0.222 121.021 120.500 0.498 0.000 2.170 233 R HA -0.129 4.211 4.340 0.000 0.000 0.242 233 R C 1.741 178.087 176.300 0.076 0.000 1.145 233 R CA 0.849 57.050 56.100 0.169 0.000 0.984 233 R CB -0.386 29.974 30.300 0.100 0.000 0.869 233 R HN 0.151 nan 8.270 nan 0.000 0.455 234 L N -0.529 120.781 121.223 0.144 0.000 2.808 234 L HA 0.214 4.554 4.340 0.000 0.000 0.246 234 L C 1.512 178.490 176.870 0.179 0.000 1.153 234 L CA -0.055 54.888 54.840 0.171 0.000 0.956 234 L CB 0.058 42.248 42.059 0.218 0.000 1.270 234 L HN -0.285 nan 8.230 nan 0.000 0.528 235 K N 0.486 120.905 120.400 0.031 0.000 2.360 235 K HA -0.209 4.111 4.320 0.000 0.000 0.201 235 K C 1.915 178.502 176.600 -0.021 0.000 1.046 235 K CA 1.076 57.359 56.287 -0.007 0.000 0.940 235 K CB 0.275 32.699 32.500 -0.125 0.000 0.748 235 K HN 0.017 nan 8.250 nan 0.000 0.465 236 K N -0.197 120.201 120.400 -0.002 0.000 2.076 236 K HA -0.114 4.206 4.320 0.000 0.000 0.204 236 K C 1.436 178.066 176.600 0.051 0.000 1.051 236 K CA 1.157 57.444 56.287 0.000 0.000 0.949 236 K CB -0.376 32.128 32.500 0.006 0.000 0.726 236 K HN 0.329 nan 8.250 nan 0.000 0.443 237 W N 0.780 122.051 121.300 -0.049 0.000 2.381 237 W HA -0.060 4.600 4.660 0.000 0.000 0.301 237 W C 1.360 177.810 176.519 -0.115 0.000 1.205 237 W CA 1.280 58.580 57.345 -0.074 0.000 1.285 237 W CB -0.213 29.227 29.460 -0.033 0.000 1.133 237 W HN -0.019 nan 8.180 nan 0.000 0.521 238 I N 0.711 121.223 120.570 -0.096 0.000 2.118 238 I HA -0.424 3.746 4.170 0.000 0.000 0.241 238 I C 2.775 178.615 176.117 -0.463 0.000 1.070 238 I CA 2.249 63.323 61.300 -0.377 0.000 1.327 238 I CB -0.789 37.152 38.000 -0.098 0.000 1.034 238 I HN 0.183 nan 8.210 nan 0.000 0.405 239 Q N 1.166 120.801 119.800 -0.275 0.000 2.124 239 Q HA -0.272 4.068 4.340 0.000 0.000 0.202 239 Q C 2.252 178.074 176.000 -0.296 0.000 0.977 239 Q CA 1.645 57.295 55.803 -0.256 0.000 0.850 239 Q CB -0.027 28.623 28.738 -0.148 0.000 0.901 239 Q HN 0.368 nan 8.270 nan 0.000 0.429 240 K N -0.360 119.864 120.400 -0.292 0.000 2.057 240 K HA -0.129 4.191 4.320 0.000 0.000 0.207 240 K C 1.943 178.295 176.600 -0.412 0.000 1.049 240 K CA 1.397 57.518 56.287 -0.277 0.000 0.931 240 K CB 0.111 32.496 32.500 -0.190 0.000 0.714 240 K HN 0.119 nan 8.250 nan 0.000 0.440 241 V N 1.321 120.831 119.914 -0.673 0.000 2.283 241 V HA -0.222 3.898 4.120 0.000 0.000 0.243 241 V C 2.256 177.921 176.094 -0.714 0.000 1.039 241 V CA 1.544 63.351 62.300 -0.822 0.000 1.016 241 V CB -0.258 30.823 31.823 -1.237 0.000 0.650 241 V HN 0.286 nan 8.190 nan 0.000 0.449 242 I N 0.250 120.351 120.570 -0.782 0.000 2.163 242 I HA -0.207 3.963 4.170 0.000 0.000 0.240 242 I C 2.152 178.067 176.117 -0.338 0.000 1.081 242 I CA 1.740 62.600 61.300 -0.733 0.000 1.353 242 I CB -0.465 37.036 38.000 -0.831 0.000 1.054 242 I HN 0.292 nan 8.210 nan 0.000 0.407 243 D N 0.100 120.332 120.400 -0.280 0.000 2.269 243 D HA -0.090 4.550 4.640 0.000 0.000 0.208 243 D C 2.000 178.230 176.300 -0.115 0.000 0.963 243 D CA 0.882 54.787 54.000 -0.158 0.000 0.864 243 D CB 0.170 40.889 40.800 -0.135 0.000 0.936 243 D HN 0.519 nan 8.370 nan 0.000 0.505 244 R N -0.909 119.505 120.500 -0.143 0.000 3.007 244 R HA 0.267 4.607 4.340 0.000 0.000 0.162 244 R C 0.690 176.933 176.300 -0.095 0.000 1.083 244 R CA -0.313 55.728 56.100 -0.098 0.000 1.093 244 R CB -0.110 30.137 30.300 -0.088 0.000 1.305 244 R HN -0.104 nan 8.270 nan 0.000 0.511 245 L N 2.390 123.524 121.223 -0.147 0.000 2.480 245 L HA 0.438 4.779 4.340 0.000 0.000 0.243 245 L C 0.203 176.957 176.870 -0.194 0.000 1.315 245 L CA 0.106 54.864 54.840 -0.138 0.000 1.231 245 L CB 0.913 42.883 42.059 -0.148 0.000 1.444 245 L HN 0.787 nan 8.230 nan 0.000 0.409 246 G N -1.333 107.426 108.800 -0.067 0.000 4.170 246 G HA2 0.212 4.173 3.960 0.000 0.000 0.143 246 G HA3 0.212 4.173 3.960 0.000 0.000 0.143 246 G C -0.080 174.941 174.900 0.201 0.000 1.261 246 G CA 0.546 45.690 45.100 0.073 0.000 1.043 246 G HN 0.373 nan 8.290 nan 0.000 0.382 247 S N 0.000 115.809 115.700 0.181 0.000 2.498 247 S HA 0.000 4.470 4.470 0.000 0.000 0.327 247 S CA 0.000 58.297 58.200 0.162 0.000 1.107 247 S CB 0.000 63.260 63.200 0.100 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517