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 1zlp_1_A DATA FIRST_RESID 28 DATA SEQUENCE KTTMHRLIEE HGSVLMPGVQ DALSAAVVEK TGFHAAFVSG YSVSAAMLGL DATA SEQUENCE PDFGLLTTTE VVEATRRITA AAPNLCVVVD GDTGGGGPLN VQRFIRELIS DATA SEQUENCE AGAKGVFLED QVWPKKCGHM RGKAVVPAEE HALKIAAARE AIGDSDFFLV DATA SEQUENCE ARTDARAPHG LEEGIRRANL YKEAGADATF VEAPANVDEL KEVSAKTKGL DATA SEQUENCE RIANMIEGGK TPLHTPEEFK EMGFHLIAHS LTAVYATARA LVNIMKILKE DATA SEQUENCE KGTTRDDLDQ MATFSEFNEL ISLESWYEME SKFK 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.686 176.600 0.143 0.000 0.988 28 K CA 0.000 56.307 56.287 0.033 0.000 0.838 28 K CB 0.000 32.508 32.500 0.014 0.000 1.064 29 T N 0.266 114.986 114.554 0.278 0.000 2.923 29 T HA -0.085 4.264 4.350 -0.000 0.000 0.309 29 T C 1.511 176.319 174.700 0.180 0.000 1.059 29 T CA 1.297 63.564 62.100 0.279 0.000 1.133 29 T CB 0.714 69.841 68.868 0.433 0.000 1.053 29 T HN 0.298 nan 8.240 nan 0.000 0.530 30 T N 4.846 119.461 114.554 0.103 0.000 2.624 30 T HA -0.275 4.075 4.350 -0.000 0.000 0.266 30 T C 1.901 176.582 174.700 -0.032 0.000 1.050 30 T CA 2.265 64.387 62.100 0.038 0.000 1.163 30 T CB -0.416 68.469 68.868 0.029 0.000 0.861 30 T HN 0.683 nan 8.240 nan 0.000 0.443 31 M N 0.713 120.232 119.600 -0.135 0.000 2.065 31 M HA -0.122 4.358 4.480 -0.000 0.000 0.259 31 M C 2.016 178.102 176.300 -0.356 0.000 1.069 31 M CA 1.728 56.780 55.300 -0.412 0.000 1.110 31 M CB -0.789 31.214 32.600 -0.994 0.000 1.328 31 M HN 0.305 nan 8.290 nan 0.000 0.405 32 H N -0.133 118.860 119.070 -0.128 0.000 2.362 32 H HA -0.206 4.350 4.556 -0.000 0.000 0.294 32 H C 2.381 177.687 175.328 -0.037 0.000 1.113 32 H CA 2.234 58.280 56.048 -0.003 0.000 1.253 32 H CB -0.473 29.354 29.762 0.108 0.000 1.363 32 H HN 0.453 nan 8.280 nan 0.000 0.494 33 R N 0.182 120.734 120.500 0.087 0.000 2.083 33 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 33 R C 2.748 179.038 176.300 -0.016 0.000 1.137 33 R CA 1.054 57.167 56.100 0.022 0.000 0.951 33 R CB -0.246 30.063 30.300 0.014 0.000 0.851 33 R HN 0.241 nan 8.270 nan 0.000 0.434 34 L N 0.347 121.557 121.223 -0.021 0.000 2.046 34 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 34 L C 2.323 179.246 176.870 0.088 0.000 1.077 34 L CA 1.303 56.170 54.840 0.046 0.000 0.747 34 L CB -0.375 41.704 42.059 0.034 0.000 0.896 34 L HN 0.261 nan 8.230 nan 0.000 0.432 35 I N -0.529 120.036 120.570 -0.008 0.000 2.756 35 I HA -0.227 3.943 4.170 -0.000 0.000 0.262 35 I C 2.194 178.319 176.117 0.013 0.000 1.225 35 I CA 1.021 62.325 61.300 0.007 0.000 1.472 35 I CB -0.099 37.864 38.000 -0.061 0.000 1.094 35 I HN 0.334 nan 8.210 nan 0.000 0.454 36 E N 0.384 120.579 120.200 -0.008 0.000 2.127 36 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 36 E C 1.900 178.453 176.600 -0.078 0.000 0.964 36 E CA 0.411 56.794 56.400 -0.029 0.000 0.832 36 E CB 0.099 29.785 29.700 -0.023 0.000 0.790 36 E HN 0.463 nan 8.360 nan 0.000 0.465 37 E N 0.189 120.294 120.200 -0.158 0.000 2.077 37 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 37 E C 0.768 177.096 176.600 -0.454 0.000 0.989 37 E CA 0.943 57.135 56.400 -0.347 0.000 0.800 37 E CB 0.057 29.446 29.700 -0.517 0.000 0.746 37 E HN 0.304 nan 8.360 nan 0.000 0.452 38 H N -2.409 116.654 119.070 -0.012 0.000 2.810 38 H HA 0.356 4.912 4.556 -0.000 0.000 0.316 38 H C 0.978 176.326 175.328 0.035 0.000 1.426 38 H CA -0.071 55.989 56.048 0.020 0.000 1.413 38 H CB 1.252 31.038 29.762 0.040 0.000 1.874 38 H HN 0.109 nan 8.280 nan 0.000 0.737 39 G N -0.354 108.569 108.800 0.205 0.000 2.763 39 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.205 39 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.205 39 G C 0.089 175.105 174.900 0.193 0.000 1.137 39 G CA 0.118 45.313 45.100 0.159 0.000 0.839 39 G HN 0.416 nan 8.290 nan 0.000 0.596 40 S N 0.146 115.960 115.700 0.190 0.000 2.498 40 S HA 0.544 5.014 4.470 -0.000 0.000 0.317 40 S C -0.473 174.204 174.600 0.128 0.000 1.090 40 S CA -0.403 57.903 58.200 0.177 0.000 1.089 40 S CB 1.708 65.029 63.200 0.201 0.000 0.997 40 S HN 0.075 nan 8.310 nan 0.000 0.470 41 V N 5.354 125.321 119.914 0.088 0.000 2.508 41 V HA 0.255 4.374 4.120 -0.000 0.000 0.281 41 V C -0.026 176.087 176.094 0.030 0.000 1.041 41 V CA -0.474 61.848 62.300 0.037 0.000 1.016 41 V CB 0.994 32.818 31.823 0.001 0.000 0.984 41 V HN 0.677 nan 8.190 nan 0.000 0.478 42 L N 7.210 128.463 121.223 0.050 0.000 2.257 42 L HA 0.525 4.865 4.340 -0.000 0.000 0.290 42 L C -0.265 176.594 176.870 -0.018 0.000 1.044 42 L CA 0.229 55.101 54.840 0.052 0.000 0.810 42 L CB 0.916 43.051 42.059 0.126 0.000 1.193 42 L HN 0.736 nan 8.230 nan 0.000 0.425 43 M N 9.025 128.573 119.600 -0.087 0.000 2.065 43 M HA 0.466 4.946 4.480 -0.000 0.000 0.308 43 M C -2.621 173.572 176.300 -0.177 0.000 0.939 43 M CA -1.778 53.446 55.300 -0.127 0.000 0.890 43 M CB 1.242 33.794 32.600 -0.081 0.000 1.383 43 M HN 0.393 nan 8.290 nan 0.000 0.381 44 P HA 0.148 nan 4.420 nan 0.000 0.268 44 P C 0.091 177.314 177.300 -0.128 0.000 1.205 44 P CA 0.178 63.079 63.100 -0.331 0.000 0.771 44 P CB 0.610 31.885 31.700 -0.708 0.000 0.858 45 G N 1.107 109.894 108.800 -0.023 0.000 2.539 45 G HA2 0.496 4.456 3.960 -0.000 0.000 0.258 45 G HA3 0.496 4.456 3.960 -0.000 0.000 0.258 45 G C -1.023 173.866 174.900 -0.017 0.000 1.202 45 G CA -0.316 44.819 45.100 0.058 0.000 0.851 45 G HN 0.454 nan 8.290 nan 0.000 0.556 46 V N 0.888 120.786 119.914 -0.026 0.000 3.023 46 V HA 0.373 4.493 4.120 -0.000 0.000 0.294 46 V C -0.353 175.710 176.094 -0.053 0.000 1.324 46 V CA -0.624 61.651 62.300 -0.043 0.000 0.979 46 V CB 2.242 34.035 31.823 -0.050 0.000 1.093 46 V HN 0.946 nan 8.190 nan 0.000 0.434 47 Q N 1.888 121.666 119.800 -0.036 0.000 2.103 47 Q HA 0.312 4.652 4.340 -0.000 0.000 0.219 47 Q C -0.581 175.405 176.000 -0.024 0.000 0.784 47 Q CA 0.109 55.890 55.803 -0.036 0.000 1.014 47 Q CB 1.298 30.021 28.738 -0.024 0.000 1.183 47 Q HN 0.916 nan 8.270 nan 0.000 0.469 48 D N -1.426 118.963 120.400 -0.019 0.000 2.879 48 D HA 0.352 4.992 4.640 -0.000 0.000 0.346 48 D C 0.258 176.553 176.300 -0.008 0.000 1.390 48 D CA 0.046 54.039 54.000 -0.010 0.000 0.838 48 D CB -0.016 40.783 40.800 -0.002 0.000 1.416 48 D HN -0.110 nan 8.370 nan 0.000 0.493 49 A N -0.415 122.404 122.820 -0.002 0.000 1.873 49 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 49 A C 2.061 179.641 177.584 -0.007 0.000 1.186 49 A CA 2.107 54.144 52.037 -0.000 0.000 0.616 49 A CB -0.857 18.145 19.000 0.004 0.000 0.823 49 A HN 0.534 nan 8.150 nan 0.000 0.442 50 L N 0.885 122.103 121.223 -0.008 0.000 2.027 50 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 50 L C 2.699 179.556 176.870 -0.022 0.000 1.074 50 L CA 2.921 57.745 54.840 -0.026 0.000 0.745 50 L CB -0.749 41.306 42.059 -0.006 0.000 0.898 50 L HN 0.483 nan 8.230 nan 0.000 0.433 51 S N -0.260 115.436 115.700 -0.007 0.000 2.355 51 S HA -0.099 4.371 4.470 -0.000 0.000 0.222 51 S C 2.184 176.780 174.600 -0.006 0.000 1.031 51 S CA 0.824 59.022 58.200 -0.003 0.000 0.993 51 S CB -1.252 61.946 63.200 -0.003 0.000 0.859 51 S HN 0.534 nan 8.310 nan 0.000 0.453 52 A N 2.631 125.446 122.820 -0.009 0.000 1.892 52 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 52 A C 2.561 180.148 177.584 0.006 0.000 1.188 52 A CA 2.316 54.350 52.037 -0.005 0.000 0.631 52 A CB -1.638 17.359 19.000 -0.006 0.000 0.822 52 A HN 0.891 nan 8.150 nan 0.000 0.447 53 A N -0.639 122.179 122.820 -0.003 0.000 1.851 53 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 53 A C 2.249 179.831 177.584 -0.003 0.000 1.195 53 A CA 2.018 54.051 52.037 -0.007 0.000 0.622 53 A CB -1.218 17.763 19.000 -0.030 0.000 0.831 53 A HN 0.511 nan 8.150 nan 0.000 0.444 54 V N -0.295 119.612 119.914 -0.010 0.000 2.282 54 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 54 V C 2.573 178.701 176.094 0.056 0.000 1.057 54 V CA 2.155 64.459 62.300 0.007 0.000 1.032 54 V CB -0.993 30.837 31.823 0.011 0.000 0.645 54 V HN 0.370 nan 8.190 nan 0.000 0.447 55 V N -0.178 119.778 119.914 0.071 0.000 2.332 55 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 55 V C 2.504 178.710 176.094 0.187 0.000 1.055 55 V CA 2.497 64.890 62.300 0.154 0.000 1.038 55 V CB -0.546 31.302 31.823 0.040 0.000 0.651 55 V HN 0.698 nan 8.190 nan 0.000 0.450 56 E N 0.004 120.254 120.200 0.084 0.000 2.107 56 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 56 E C 2.275 178.884 176.600 0.015 0.000 0.982 56 E CA 0.849 57.281 56.400 0.053 0.000 0.809 56 E CB -0.080 29.640 29.700 0.035 0.000 0.756 56 E HN 0.384 nan 8.360 nan 0.000 0.459 57 K N 0.540 120.947 120.400 0.012 0.000 2.365 57 K HA -0.049 4.271 4.320 -0.000 0.000 0.199 57 K C 1.323 177.899 176.600 -0.039 0.000 1.045 57 K CA 1.114 57.393 56.287 -0.013 0.000 0.962 57 K CB -0.061 32.430 32.500 -0.014 0.000 0.759 57 K HN 0.041 nan 8.250 nan 0.000 0.469 58 T N -0.561 113.972 114.554 -0.035 0.000 3.100 58 T HA 0.127 4.477 4.350 -0.000 0.000 0.253 58 T C 0.964 175.473 174.700 -0.317 0.000 1.118 58 T CA 0.820 62.846 62.100 -0.124 0.000 1.058 58 T CB 0.171 69.017 68.868 -0.038 0.000 0.953 58 T HN 0.490 nan 8.240 nan 0.000 0.515 59 G N 0.914 109.542 108.800 -0.286 0.000 2.184 59 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.206 59 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.206 59 G C 0.041 174.564 174.900 -0.629 0.000 0.995 59 G CA -0.760 44.100 45.100 -0.400 0.000 0.651 59 G HN 0.429 nan 8.290 nan 0.000 0.511 60 F N 1.067 120.820 119.950 -0.330 0.000 2.490 60 F HA 0.490 5.017 4.527 -0.000 0.000 0.336 60 F C 1.791 177.300 175.800 -0.485 0.000 1.178 60 F CA 0.488 58.253 58.000 -0.392 0.000 1.301 60 F CB 0.486 39.375 39.000 -0.185 0.000 1.175 60 F HN 0.080 nan 8.300 nan 0.000 0.593 61 H N 0.244 119.393 119.070 0.131 0.000 2.874 61 H HA 0.522 5.077 4.556 -0.000 0.000 0.264 61 H C 0.031 175.386 175.328 0.045 0.000 1.007 61 H CA 0.447 56.531 56.048 0.060 0.000 1.207 61 H CB 0.447 30.227 29.762 0.029 0.000 1.487 61 H HN 0.476 nan 8.280 nan 0.000 0.505 62 A N 1.016 123.913 122.820 0.128 0.000 2.435 62 A HA 0.800 5.120 4.320 -0.000 0.000 0.304 62 A C -0.931 176.661 177.584 0.012 0.000 1.064 62 A CA -0.159 51.912 52.037 0.056 0.000 0.727 62 A CB 1.801 20.815 19.000 0.023 0.000 1.284 62 A HN 0.246 nan 8.150 nan 0.000 0.415 63 A N 0.467 123.291 122.820 0.008 0.000 2.539 63 A HA 0.765 5.085 4.320 -0.000 0.000 0.296 63 A C -1.618 175.989 177.584 0.039 0.000 1.073 63 A CA -0.400 51.633 52.037 -0.008 0.000 0.700 63 A CB 1.102 20.086 19.000 -0.025 0.000 1.296 63 A HN 1.622 nan 8.150 nan 0.000 0.405 64 F N 2.288 122.146 119.950 -0.154 0.000 2.444 64 F HA 0.543 5.070 4.527 -0.000 0.000 0.342 64 F C -0.273 175.436 175.800 -0.151 0.000 1.121 64 F CA -0.878 57.002 58.000 -0.201 0.000 0.997 64 F CB 1.807 40.646 39.000 -0.269 0.000 1.130 64 F HN 0.291 nan 8.300 nan 0.000 0.454 65 V N 5.754 125.292 119.914 -0.627 0.000 2.359 65 V HA 0.038 4.158 4.120 -0.000 0.000 0.248 65 V C 0.530 176.214 176.094 -0.685 0.000 1.091 65 V CA -0.066 61.932 62.300 -0.503 0.000 1.103 65 V CB -0.160 31.475 31.823 -0.313 0.000 1.176 65 V HN 0.796 nan 8.190 nan 0.000 0.488 66 S N 4.635 120.097 115.700 -0.397 0.000 2.443 66 S HA 0.210 4.680 4.470 -0.000 0.000 0.284 66 S C 1.661 176.231 174.600 -0.050 0.000 1.206 66 S CA -0.020 58.064 58.200 -0.193 0.000 1.074 66 S CB 0.832 64.065 63.200 0.055 0.000 0.963 66 S HN 0.901 nan 8.310 nan 0.000 0.501 67 G N 4.357 113.147 108.800 -0.017 0.000 2.475 67 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 67 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 67 G C 0.994 175.951 174.900 0.094 0.000 1.125 67 G CA 1.095 46.227 45.100 0.054 0.000 0.755 67 G HN 0.853 nan 8.290 nan 0.000 0.565 68 Y N 2.079 122.387 120.300 0.014 0.000 2.060 68 Y HA -0.167 4.383 4.550 -0.000 0.000 0.276 68 Y C 3.152 179.028 175.900 -0.040 0.000 1.127 68 Y CA 1.985 60.087 58.100 0.003 0.000 1.104 68 Y CB -0.620 37.843 38.460 0.006 0.000 0.983 68 Y HN 0.231 nan 8.280 nan 0.000 0.483 69 S N -0.184 115.669 115.700 0.255 0.000 2.401 69 S HA -0.308 4.162 4.470 -0.000 0.000 0.236 69 S C 2.102 176.696 174.600 -0.010 0.000 1.058 69 S CA 2.124 60.374 58.200 0.083 0.000 1.151 69 S CB -1.138 62.083 63.200 0.035 0.000 1.049 69 S HN 0.369 nan 8.310 nan 0.000 0.432 70 V N 1.378 121.285 119.914 -0.011 0.000 2.255 70 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 70 V C 2.513 178.587 176.094 -0.034 0.000 1.051 70 V CA 2.114 64.400 62.300 -0.023 0.000 1.018 70 V CB -1.099 30.713 31.823 -0.019 0.000 0.641 70 V HN 0.448 nan 8.190 nan 0.000 0.445 71 S N -0.281 115.391 115.700 -0.046 0.000 2.381 71 S HA -0.318 4.152 4.470 -0.000 0.000 0.230 71 S C 2.128 176.674 174.600 -0.090 0.000 1.052 71 S CA 1.915 60.075 58.200 -0.067 0.000 1.068 71 S CB -0.569 62.569 63.200 -0.102 0.000 0.918 71 S HN 0.699 nan 8.310 nan 0.000 0.448 72 A N 1.264 124.004 122.820 -0.133 0.000 1.832 72 A HA 0.191 4.511 4.320 -0.000 0.000 0.214 72 A C 2.390 179.942 177.584 -0.055 0.000 1.200 72 A CA 1.786 53.757 52.037 -0.112 0.000 0.610 72 A CB -1.362 17.553 19.000 -0.142 0.000 0.842 72 A HN 0.546 nan 8.150 nan 0.000 0.444 73 A N -0.779 122.017 122.820 -0.040 0.000 1.858 73 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 73 A C 2.362 179.936 177.584 -0.016 0.000 1.190 73 A CA 2.094 54.120 52.037 -0.018 0.000 0.617 73 A CB -0.545 18.448 19.000 -0.012 0.000 0.827 73 A HN 0.607 nan 8.150 nan 0.000 0.443 74 M N -1.237 118.352 119.600 -0.018 0.000 2.349 74 M HA 0.130 4.610 4.480 -0.000 0.000 0.266 74 M C 0.852 177.143 176.300 -0.014 0.000 1.076 74 M CA 1.351 56.644 55.300 -0.012 0.000 1.126 74 M CB 0.054 32.649 32.600 -0.008 0.000 1.392 74 M HN 0.391 nan 8.290 nan 0.000 0.440 75 L N -1.981 119.229 121.223 -0.022 0.000 3.128 75 L HA 0.441 4.781 4.340 -0.000 0.000 0.277 75 L C 0.992 177.844 176.870 -0.031 0.000 1.171 75 L CA 0.176 55.002 54.840 -0.023 0.000 1.008 75 L CB 0.307 42.354 42.059 -0.020 0.000 1.442 75 L HN 0.344 nan 8.230 nan 0.000 0.584 76 G N 2.121 110.897 108.800 -0.040 0.000 2.298 76 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.287 76 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.287 76 G C -0.419 174.446 174.900 -0.058 0.000 1.075 76 G CA 0.101 45.175 45.100 -0.044 0.000 0.960 76 G HN 0.188 nan 8.290 nan 0.000 0.502 77 L N 0.462 121.640 121.223 -0.076 0.000 2.408 77 L HA 0.535 4.874 4.340 -0.000 0.000 0.268 77 L C -1.872 174.930 176.870 -0.113 0.000 0.986 77 L CA -2.546 52.245 54.840 -0.082 0.000 0.820 77 L CB 2.654 44.677 42.059 -0.060 0.000 1.303 77 L HN -0.040 nan 8.230 nan 0.000 0.411 78 P HA -0.060 nan 4.420 nan 0.000 0.267 78 P C -0.768 176.542 177.300 0.017 0.000 1.200 78 P CA -0.191 62.885 63.100 -0.040 0.000 0.772 78 P CB 0.703 32.425 31.700 0.036 0.000 0.855 79 D N 1.716 122.075 120.400 -0.068 0.000 2.482 79 D HA 0.011 4.651 4.640 -0.000 0.000 0.244 79 D C -0.468 175.872 176.300 0.067 0.000 1.242 79 D CA 0.154 54.148 54.000 -0.011 0.000 1.097 79 D CB -1.284 39.533 40.800 0.028 0.000 1.109 79 D HN 0.161 nan 8.370 nan 0.000 0.510 80 F N 0.283 120.163 119.950 -0.117 0.000 2.764 80 F HA 0.276 4.803 4.527 -0.000 0.000 0.310 80 F C 1.468 177.103 175.800 -0.275 0.000 1.124 80 F CA -0.097 57.811 58.000 -0.153 0.000 1.252 80 F CB 0.623 39.542 39.000 -0.135 0.000 1.010 80 F HN 0.379 nan 8.300 nan 0.000 0.518 81 G N 1.503 110.182 108.800 -0.201 0.000 2.351 81 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.297 81 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.297 81 G C 0.539 175.222 174.900 -0.360 0.000 1.054 81 G CA 0.596 45.386 45.100 -0.518 0.000 1.123 81 G HN 0.483 nan 8.290 nan 0.000 0.512 82 L N -0.951 120.234 121.223 -0.063 0.000 2.624 82 L HA 0.368 4.708 4.340 -0.000 0.000 0.222 82 L C 1.512 178.434 176.870 0.086 0.000 1.046 82 L CA -0.400 54.447 54.840 0.011 0.000 0.872 82 L CB 0.001 42.061 42.059 0.001 0.000 1.190 82 L HN 0.371 nan 8.230 nan 0.000 0.487 83 L N 2.138 123.412 121.223 0.086 0.000 2.559 83 L HA 0.061 4.401 4.340 -0.000 0.000 0.274 83 L C 0.720 177.686 176.870 0.160 0.000 1.205 83 L CA 0.554 55.451 54.840 0.095 0.000 0.907 83 L CB 0.445 42.552 42.059 0.081 0.000 1.153 83 L HN 0.202 nan 8.230 nan 0.000 0.490 84 T N 0.185 114.800 114.554 0.100 0.000 2.862 84 T HA 0.189 4.539 4.350 -0.000 0.000 0.276 84 T C 1.006 175.682 174.700 -0.041 0.000 0.974 84 T CA 0.072 62.209 62.100 0.060 0.000 0.966 84 T CB 1.187 70.069 68.868 0.024 0.000 1.072 84 T HN 0.614 nan 8.240 nan 0.000 0.538 85 T N -0.183 114.252 114.554 -0.198 0.000 2.857 85 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 85 T C 1.970 176.584 174.700 -0.144 0.000 1.048 85 T CA 1.963 63.811 62.100 -0.419 0.000 1.139 85 T CB -1.080 67.319 68.868 -0.781 0.000 0.874 85 T HN 0.767 nan 8.240 nan 0.000 0.455 86 T N 1.879 116.386 114.554 -0.080 0.000 2.622 86 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 86 T C 1.776 176.495 174.700 0.032 0.000 1.047 86 T CA 1.781 63.881 62.100 -0.000 0.000 1.159 86 T CB -0.383 68.479 68.868 -0.010 0.000 0.863 86 T HN 0.563 nan 8.240 nan 0.000 0.422 87 E N 0.306 120.518 120.200 0.021 0.000 2.070 87 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 87 E C 2.311 178.942 176.600 0.051 0.000 1.004 87 E CA 1.304 57.724 56.400 0.032 0.000 0.805 87 E CB -0.338 29.378 29.700 0.028 0.000 0.744 87 E HN 0.243 nan 8.360 nan 0.000 0.451 88 V N 0.706 120.665 119.914 0.075 0.000 2.490 88 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 88 V C 2.207 178.379 176.094 0.129 0.000 1.061 88 V CA 1.226 63.592 62.300 0.111 0.000 1.064 88 V CB -0.319 31.619 31.823 0.192 0.000 0.670 88 V HN 0.140 nan 8.190 nan 0.000 0.461 89 V N -0.139 119.873 119.914 0.163 0.000 2.283 89 V HA -0.202 3.917 4.120 -0.000 0.000 0.243 89 V C 2.365 178.502 176.094 0.073 0.000 1.039 89 V CA 1.853 64.237 62.300 0.140 0.000 1.016 89 V CB -0.592 31.330 31.823 0.165 0.000 0.650 89 V HN 0.593 nan 8.190 nan 0.000 0.449 90 E N 0.823 121.058 120.200 0.058 0.000 2.035 90 E HA -0.305 4.045 4.350 -0.000 0.000 0.204 90 E C 2.353 178.970 176.600 0.028 0.000 1.025 90 E CA 1.582 58.003 56.400 0.035 0.000 0.835 90 E CB -0.551 29.165 29.700 0.027 0.000 0.764 90 E HN 0.539 nan 8.360 nan 0.000 0.457 91 A N 1.135 123.970 122.820 0.026 0.000 1.909 91 A HA -0.331 3.989 4.320 -0.000 0.000 0.221 91 A C 2.446 180.034 177.584 0.008 0.000 1.223 91 A CA 2.766 54.810 52.037 0.012 0.000 0.658 91 A CB -1.462 17.543 19.000 0.007 0.000 0.831 91 A HN 0.315 nan 8.150 nan 0.000 0.462 92 T N -0.503 114.061 114.554 0.016 0.000 2.595 92 T HA -0.206 4.144 4.350 -0.000 0.000 0.264 92 T C 1.953 176.661 174.700 0.014 0.000 1.058 92 T CA 1.532 63.638 62.100 0.009 0.000 1.166 92 T CB -0.363 68.517 68.868 0.020 0.000 0.863 92 T HN 0.558 nan 8.240 nan 0.000 0.415 93 R N 0.815 121.329 120.500 0.023 0.000 2.191 93 R HA -0.230 4.110 4.340 -0.000 0.000 0.248 93 R C 2.737 179.049 176.300 0.020 0.000 1.127 93 R CA 2.036 58.150 56.100 0.023 0.000 0.943 93 R CB -0.408 29.906 30.300 0.023 0.000 0.891 93 R HN 0.452 nan 8.270 nan 0.000 0.439 94 R N 0.243 120.752 120.500 0.016 0.000 2.070 94 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 94 R C 2.484 178.793 176.300 0.014 0.000 1.138 94 R CA 1.725 57.834 56.100 0.015 0.000 0.936 94 R CB -0.708 29.598 30.300 0.010 0.000 0.839 94 R HN 0.236 nan 8.270 nan 0.000 0.429 95 I N 0.749 121.323 120.570 0.006 0.000 2.181 95 I HA -0.350 3.820 4.170 -0.000 0.000 0.247 95 I C 2.380 178.503 176.117 0.010 0.000 1.081 95 I CA 1.630 62.931 61.300 0.001 0.000 1.340 95 I CB -0.385 37.606 38.000 -0.015 0.000 1.036 95 I HN 0.236 nan 8.210 nan 0.000 0.417 96 T N -0.046 114.517 114.554 0.015 0.000 2.770 96 T HA -0.063 4.287 4.350 -0.000 0.000 0.263 96 T C 2.007 176.724 174.700 0.029 0.000 1.039 96 T CA 1.317 63.431 62.100 0.022 0.000 1.142 96 T CB -0.221 68.663 68.868 0.026 0.000 0.868 96 T HN 0.479 nan 8.240 nan 0.000 0.435 97 A N 1.249 124.088 122.820 0.031 0.000 1.902 97 A HA 0.159 4.478 4.320 -0.000 0.000 0.217 97 A C 2.509 180.121 177.584 0.048 0.000 1.181 97 A CA 1.840 53.901 52.037 0.040 0.000 0.623 97 A CB -0.907 18.118 19.000 0.042 0.000 0.818 97 A HN 0.502 nan 8.150 nan 0.000 0.443 98 A N -1.270 121.575 122.820 0.042 0.000 2.067 98 A HA 0.487 4.807 4.320 -0.000 0.000 0.217 98 A C 1.365 178.973 177.584 0.040 0.000 1.156 98 A CA 1.328 53.393 52.037 0.048 0.000 0.683 98 A CB -0.319 18.701 19.000 0.032 0.000 0.808 98 A HN 1.287 nan 8.150 nan 0.000 0.455 99 A N -0.394 122.445 122.820 0.031 0.000 3.317 99 A HA 0.602 4.922 4.320 -0.000 0.000 0.307 99 A C -2.128 175.475 177.584 0.031 0.000 1.003 99 A CA -0.836 51.218 52.037 0.028 0.000 0.882 99 A CB 0.437 19.450 19.000 0.022 0.000 1.136 99 A HN 0.130 nan 8.150 nan 0.000 0.488 100 P HA 0.006 nan 4.420 nan 0.000 0.241 100 P C 0.762 178.084 177.300 0.035 0.000 1.191 100 P CA 0.774 63.893 63.100 0.033 0.000 0.771 100 P CB 0.362 32.080 31.700 0.030 0.000 0.929 101 N N -0.367 118.356 118.700 0.039 0.000 2.436 101 N HA 0.060 4.800 4.740 -0.000 0.000 0.178 101 N C 0.750 176.295 175.510 0.060 0.000 1.026 101 N CA 0.035 53.114 53.050 0.049 0.000 0.880 101 N CB -0.323 38.196 38.487 0.054 0.000 1.061 101 N HN 0.160 nan 8.380 nan 0.000 0.434 102 L N 2.182 123.439 121.223 0.057 0.000 2.776 102 L HA -0.123 4.217 4.340 -0.000 0.000 0.283 102 L C 0.700 177.599 176.870 0.048 0.000 1.194 102 L CA -0.184 54.691 54.840 0.058 0.000 0.947 102 L CB -0.179 41.905 42.059 0.041 0.000 1.255 102 L HN 0.275 nan 8.230 nan 0.000 0.481 103 C N 6.359 125.692 119.300 0.054 0.000 2.738 103 C HA 0.135 4.595 4.460 -0.000 0.000 0.390 103 C C 0.698 175.696 174.990 0.014 0.000 1.311 103 C CA -0.586 58.450 59.018 0.031 0.000 1.385 103 C CB -1.328 26.426 27.740 0.024 0.000 2.175 103 C HN 0.459 nan 8.230 nan 0.000 0.607 104 V N 7.480 127.400 119.914 0.010 0.000 2.465 104 V HA 0.414 4.534 4.120 -0.000 0.000 0.279 104 V C 0.227 176.305 176.094 -0.027 0.000 1.045 104 V CA -0.125 62.171 62.300 -0.007 0.000 0.938 104 V CB 1.571 33.390 31.823 -0.007 0.000 0.986 104 V HN 0.597 nan 8.190 nan 0.000 0.467 105 V N 5.809 125.705 119.914 -0.031 0.000 2.487 105 V HA 0.439 4.559 4.120 -0.000 0.000 0.298 105 V C -0.234 175.774 176.094 -0.144 0.000 1.028 105 V CA -0.602 61.682 62.300 -0.028 0.000 0.860 105 V CB 2.155 34.041 31.823 0.106 0.000 0.991 105 V HN 0.600 nan 8.190 nan 0.000 0.427 106 V N 3.345 123.171 119.914 -0.148 0.000 2.439 106 V HA 0.306 4.426 4.120 -0.000 0.000 0.282 106 V C 0.030 175.980 176.094 -0.241 0.000 1.039 106 V CA -0.591 61.556 62.300 -0.254 0.000 0.913 106 V CB 1.821 33.589 31.823 -0.092 0.000 0.983 106 V HN 0.953 nan 8.190 nan 0.000 0.460 107 D N 3.829 123.909 120.400 -0.533 0.000 2.358 107 D HA 0.197 4.837 4.640 -0.000 0.000 0.258 107 D C 1.007 177.387 176.300 0.132 0.000 1.223 107 D CA 0.412 54.325 54.000 -0.145 0.000 0.886 107 D CB 1.534 42.199 40.800 -0.224 0.000 1.120 107 D HN 0.644 nan 8.370 nan 0.000 0.482 108 G N 3.390 112.378 108.800 0.313 0.000 3.126 108 G HA2 0.033 3.993 3.960 -0.000 0.000 0.224 108 G HA3 0.033 3.993 3.960 -0.000 0.000 0.224 108 G C 0.538 175.650 174.900 0.353 0.000 1.142 108 G CA 0.019 45.391 45.100 0.454 0.000 0.759 108 G HN 0.686 nan 8.290 nan 0.000 0.550 109 D N 0.253 120.839 120.400 0.310 0.000 3.292 109 D HA -0.248 4.391 4.640 -0.000 0.000 0.175 109 D C 1.265 177.708 176.300 0.238 0.000 1.192 109 D CA 1.876 56.048 54.000 0.286 0.000 1.026 109 D CB -0.925 40.077 40.800 0.336 0.000 0.538 109 D HN 0.104 nan 8.370 nan 0.000 0.566 110 T N 0.218 114.888 114.554 0.194 0.000 3.051 110 T HA 0.223 4.573 4.350 -0.000 0.000 0.269 110 T C 1.404 176.096 174.700 -0.015 0.000 1.127 110 T CA 2.037 64.183 62.100 0.077 0.000 1.107 110 T CB -0.380 68.523 68.868 0.060 0.000 0.898 110 T HN 0.769 nan 8.240 nan 0.000 0.517 111 G N 0.285 109.067 108.800 -0.031 0.000 2.157 111 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.248 111 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.248 111 G C 0.969 175.712 174.900 -0.262 0.000 0.979 111 G CA 0.246 45.352 45.100 0.010 0.000 0.650 111 G HN 1.260 nan 8.290 nan 0.000 0.529 112 G N -1.762 106.732 108.800 -0.510 0.000 2.159 112 G HA2 0.390 4.350 3.960 -0.000 0.000 0.256 112 G HA3 0.390 4.350 3.960 -0.000 0.000 0.256 112 G C 1.357 175.972 174.900 -0.475 0.000 0.977 112 G CA 0.726 45.462 45.100 -0.607 0.000 0.652 112 G HN 2.898 nan 8.290 nan 0.000 0.531 113 G N -1.488 107.084 108.800 -0.381 0.000 2.217 113 G HA2 0.501 4.461 3.960 -0.000 0.000 0.173 113 G HA3 0.501 4.461 3.960 -0.000 0.000 0.173 113 G C 0.917 175.741 174.900 -0.126 0.000 1.324 113 G CA 0.864 45.813 45.100 -0.252 0.000 1.225 113 G HN 1.963 nan 8.290 nan 0.000 0.494 114 G N 0.456 109.204 108.800 -0.087 0.000 2.683 114 G HA2 0.475 4.435 3.960 -0.000 0.000 0.260 114 G HA3 0.475 4.435 3.960 -0.000 0.000 0.260 114 G C -0.747 174.131 174.900 -0.036 0.000 1.238 114 G CA 0.364 45.437 45.100 -0.046 0.000 0.934 114 G HN 0.496 nan 8.290 nan 0.000 0.534 115 P HA -0.089 nan 4.420 nan 0.000 0.216 115 P C 2.125 179.415 177.300 -0.017 0.000 1.150 115 P CA 0.779 63.867 63.100 -0.020 0.000 0.837 115 P CB 0.103 31.792 31.700 -0.019 0.000 0.786 116 L N -0.713 120.498 121.223 -0.020 0.000 2.046 116 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 116 L C 2.108 178.967 176.870 -0.017 0.000 1.077 116 L CA 1.639 56.468 54.840 -0.019 0.000 0.747 116 L CB -0.991 41.055 42.059 -0.021 0.000 0.896 116 L HN 0.114 nan 8.230 nan 0.000 0.432 117 N N -0.291 118.388 118.700 -0.034 0.000 2.188 117 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 117 N C 1.868 177.382 175.510 0.006 0.000 1.018 117 N CA 1.075 54.096 53.050 -0.048 0.000 0.858 117 N CB -0.034 38.384 38.487 -0.116 0.000 0.989 117 N HN 0.153 nan 8.380 nan 0.000 0.426 118 V N 2.057 121.983 119.914 0.020 0.000 2.343 118 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 118 V C 2.420 178.574 176.094 0.100 0.000 1.051 118 V CA 1.629 63.985 62.300 0.094 0.000 1.036 118 V CB -0.458 31.395 31.823 0.050 0.000 0.654 118 V HN 0.314 nan 8.190 nan 0.000 0.451 119 Q N -0.429 119.392 119.800 0.035 0.000 2.079 119 Q HA -0.227 4.113 4.340 -0.000 0.000 0.200 119 Q C 2.442 178.449 176.000 0.012 0.000 0.974 119 Q CA 1.665 57.471 55.803 0.005 0.000 0.840 119 Q CB -0.273 28.457 28.738 -0.014 0.000 0.898 119 Q HN 0.576 nan 8.270 nan 0.000 0.430 120 R N -0.013 120.508 120.500 0.035 0.000 2.159 120 R HA -0.187 4.152 4.340 -0.000 0.000 0.237 120 R C 1.912 178.276 176.300 0.106 0.000 1.131 120 R CA 1.206 57.331 56.100 0.042 0.000 0.982 120 R CB -0.201 30.117 30.300 0.031 0.000 0.868 120 R HN 0.180 nan 8.270 nan 0.000 0.453 121 F N 1.002 120.915 119.950 -0.061 0.000 2.179 121 F HA 0.018 4.545 4.527 -0.000 0.000 0.292 121 F C 1.831 177.591 175.800 -0.067 0.000 1.089 121 F CA 0.596 58.567 58.000 -0.049 0.000 1.295 121 F CB -0.285 38.694 39.000 -0.035 0.000 1.041 121 F HN -0.095 nan 8.300 nan 0.000 0.487 122 I N 0.706 121.178 120.570 -0.162 0.000 2.194 122 I HA -0.314 3.856 4.170 -0.000 0.000 0.246 122 I C 2.460 178.337 176.117 -0.400 0.000 1.093 122 I CA 1.417 62.483 61.300 -0.390 0.000 1.355 122 I CB -1.427 36.387 38.000 -0.310 0.000 1.046 122 I HN 0.200 nan 8.210 nan 0.000 0.413 123 R N 0.631 121.003 120.500 -0.213 0.000 2.082 123 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 123 R C 2.239 178.457 176.300 -0.137 0.000 1.136 123 R CA 1.405 57.406 56.100 -0.164 0.000 0.935 123 R CB -0.358 29.891 30.300 -0.085 0.000 0.842 123 R HN 0.462 nan 8.270 nan 0.000 0.430 124 E N 0.789 120.947 120.200 -0.070 0.000 2.065 124 E HA -0.244 4.106 4.350 -0.000 0.000 0.201 124 E C 2.180 178.743 176.600 -0.061 0.000 1.016 124 E CA 1.405 57.793 56.400 -0.021 0.000 0.818 124 E CB -0.236 29.515 29.700 0.086 0.000 0.749 124 E HN 0.297 nan 8.360 nan 0.000 0.453 125 L N 0.513 121.642 121.223 -0.157 0.000 2.042 125 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 125 L C 2.554 179.374 176.870 -0.084 0.000 1.076 125 L CA 0.956 55.712 54.840 -0.140 0.000 0.749 125 L CB -0.325 41.589 42.059 -0.243 0.000 0.893 125 L HN 0.159 nan 8.230 nan 0.000 0.432 126 I N -1.032 119.397 120.570 -0.234 0.000 2.226 126 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 126 I C 2.560 178.645 176.117 -0.053 0.000 1.100 126 I CA 1.165 62.367 61.300 -0.165 0.000 1.374 126 I CB -0.153 37.679 38.000 -0.280 0.000 1.057 126 I HN 0.142 nan 8.210 nan 0.000 0.413 127 S N 0.234 115.896 115.700 -0.062 0.000 2.423 127 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 127 S C 1.919 176.519 174.600 -0.001 0.000 1.014 127 S CA 1.109 59.294 58.200 -0.025 0.000 0.965 127 S CB -0.147 63.039 63.200 -0.024 0.000 0.785 127 S HN 0.529 nan 8.310 nan 0.000 0.495 128 A N 0.100 122.922 122.820 0.003 0.000 2.251 128 A HA 0.505 4.824 4.320 -0.000 0.000 0.209 128 A C 1.491 179.095 177.584 0.033 0.000 1.187 128 A CA 0.693 52.742 52.037 0.020 0.000 0.823 128 A CB -0.622 18.393 19.000 0.024 0.000 0.846 128 A HN 0.800 nan 8.150 nan 0.000 0.486 129 G N -2.061 106.765 108.800 0.043 0.000 2.131 129 G HA2 0.115 4.075 3.960 -0.000 0.000 0.223 129 G HA3 0.115 4.075 3.960 -0.000 0.000 0.223 129 G C 0.442 175.393 174.900 0.085 0.000 0.990 129 G CA 0.309 45.444 45.100 0.057 0.000 0.671 129 G HN 1.460 nan 8.290 nan 0.000 0.521 130 A N -0.429 122.469 122.820 0.129 0.000 2.259 130 A HA 0.808 5.128 4.320 -0.000 0.000 0.278 130 A C 1.113 178.828 177.584 0.218 0.000 1.107 130 A CA 0.425 52.556 52.037 0.156 0.000 0.828 130 A CB 0.485 19.605 19.000 0.200 0.000 1.111 130 A HN 0.376 nan 8.150 nan 0.000 0.498 131 K N -0.267 120.164 120.400 0.052 0.000 2.533 131 K HA 0.340 4.660 4.320 -0.000 0.000 0.202 131 K C 0.152 176.426 176.600 -0.543 0.000 1.096 131 K CA 0.631 56.891 56.287 -0.045 0.000 1.056 131 K CB 1.071 33.580 32.500 0.015 0.000 0.890 131 K HN 0.977 nan 8.250 nan 0.000 0.552 132 G N 0.803 109.070 108.800 -0.890 0.000 2.466 132 G HA2 0.433 4.393 3.960 -0.000 0.000 0.291 132 G HA3 0.433 4.393 3.960 -0.000 0.000 0.291 132 G C -1.496 173.103 174.900 -0.502 0.000 1.460 132 G CA -0.488 43.994 45.100 -1.030 0.000 0.791 132 G HN 0.001 nan 8.290 nan 0.000 0.505 133 V N -2.615 117.206 119.914 -0.155 0.000 3.130 133 V HA 0.918 5.037 4.120 -0.000 0.000 0.310 133 V C -1.411 175.007 176.094 0.540 0.000 1.158 133 V CA -1.393 61.032 62.300 0.209 0.000 1.029 133 V CB 2.036 33.999 31.823 0.232 0.000 1.057 133 V HN 0.684 nan 8.190 nan 0.000 0.436 134 F N 1.899 121.988 119.950 0.232 0.000 2.444 134 F HA 0.812 5.339 4.527 -0.000 0.000 0.342 134 F C -0.181 175.775 175.800 0.259 0.000 1.121 134 F CA -1.565 56.603 58.000 0.280 0.000 0.997 134 F CB 1.630 40.885 39.000 0.425 0.000 1.130 134 F HN 0.388 nan 8.300 nan 0.000 0.454 135 L N 3.247 124.683 121.223 0.354 0.000 2.341 135 L HA 0.522 4.862 4.340 -0.000 0.000 0.278 135 L C -0.371 176.707 176.870 0.347 0.000 1.005 135 L CA -0.657 54.381 54.840 0.330 0.000 0.818 135 L CB 2.271 44.473 42.059 0.239 0.000 1.259 135 L HN 0.536 nan 8.230 nan 0.000 0.418 136 E N 0.820 121.141 120.200 0.201 0.000 2.202 136 E HA 0.132 4.482 4.350 -0.000 0.000 0.272 136 E C -0.411 175.810 176.600 -0.631 0.000 0.951 136 E CA -0.731 55.609 56.400 -0.100 0.000 0.813 136 E CB 1.953 31.665 29.700 0.020 0.000 1.151 136 E HN 0.488 nan 8.360 nan 0.000 0.398 137 D N 1.256 121.305 120.400 -0.584 0.000 2.311 137 D HA -0.127 4.513 4.640 -0.000 0.000 0.212 137 D C -0.015 176.136 176.300 -0.248 0.000 0.972 137 D CA 1.156 54.874 54.000 -0.471 0.000 0.887 137 D CB 0.222 40.916 40.800 -0.177 0.000 0.915 137 D HN 0.342 nan 8.370 nan 0.000 0.497 138 Q N 0.020 119.729 119.800 -0.151 0.000 2.354 138 Q HA 0.257 4.597 4.340 -0.000 0.000 0.244 138 Q C 0.119 176.120 176.000 0.002 0.000 0.969 138 Q CA -0.578 55.188 55.803 -0.062 0.000 0.885 138 Q CB 1.626 30.349 28.738 -0.025 0.000 1.241 138 Q HN -0.086 nan 8.270 nan 0.000 0.461 139 V N 1.375 121.295 119.914 0.010 0.000 3.139 139 V HA -0.046 4.074 4.120 -0.000 0.000 0.307 139 V C -0.121 176.057 176.094 0.140 0.000 1.095 139 V CA -0.006 62.331 62.300 0.062 0.000 1.160 139 V CB 0.398 32.238 31.823 0.029 0.000 1.003 139 V HN 0.672 nan 8.190 nan 0.000 0.489 140 W N 5.563 126.845 121.300 -0.029 0.000 2.433 140 W HA 0.485 5.145 4.660 -0.000 0.000 0.315 140 W C -2.267 174.246 176.519 -0.010 0.000 1.087 140 W CA -1.845 55.487 57.345 -0.021 0.000 1.205 140 W CB 1.661 31.110 29.460 -0.018 0.000 1.288 140 W HN 0.458 nan 8.180 nan 0.000 0.504 141 P HA 0.240 nan 4.420 nan 0.000 0.296 141 P C -0.877 176.100 177.300 -0.538 0.000 1.306 141 P CA -0.420 62.044 63.100 -1.061 0.000 0.818 141 P CB 1.613 32.696 31.700 -1.029 0.000 0.969 142 K N 2.321 122.488 120.400 -0.389 0.000 2.344 142 K HA 0.224 4.544 4.320 -0.000 0.000 0.260 142 K C 0.035 176.486 176.600 -0.249 0.000 0.988 142 K CA 0.315 56.513 56.287 -0.148 0.000 0.909 142 K CB 0.571 33.117 32.500 0.075 0.000 0.968 142 K HN 0.325 nan 8.250 nan 0.000 0.505 143 K N -0.109 120.178 120.400 -0.188 0.000 2.279 143 K HA 0.384 4.704 4.320 -0.000 0.000 0.238 143 K C -0.201 176.359 176.600 -0.066 0.000 1.084 143 K CA -0.986 55.155 56.287 -0.244 0.000 0.885 143 K CB 1.365 33.662 32.500 -0.338 0.000 1.319 143 K HN 0.786 nan 8.250 nan 0.000 0.494 144 C N -0.802 118.496 119.300 -0.005 0.000 2.921 144 C HA 0.280 4.740 4.460 -0.000 0.000 0.270 144 C C 1.741 176.791 174.990 0.099 0.000 1.509 144 C CA 0.624 59.723 59.018 0.134 0.000 2.019 144 C CB -0.471 27.405 27.740 0.227 0.000 2.074 144 C HN 0.925 nan 8.230 nan 0.000 0.665 145 G N -1.871 107.032 108.800 0.172 0.000 2.939 145 G HA2 0.192 4.152 3.960 -0.000 0.000 0.216 145 G HA3 0.192 4.152 3.960 -0.000 0.000 0.216 145 G C 1.052 176.002 174.900 0.083 0.000 1.125 145 G CA 0.108 45.289 45.100 0.134 0.000 0.766 145 G HN 0.910 nan 8.290 nan 0.000 0.541 146 H N -0.378 118.704 119.070 0.020 0.000 2.662 146 H HA 0.364 4.920 4.556 -0.000 0.000 0.268 146 H C 0.403 175.744 175.328 0.021 0.000 1.152 146 H CA -0.310 55.749 56.048 0.018 0.000 1.072 146 H CB 0.627 30.400 29.762 0.018 0.000 1.660 146 H HN 0.239 nan 8.280 nan 0.000 0.584 147 M N 0.388 120.050 119.600 0.104 0.000 2.368 147 M HA 0.196 4.675 4.480 -0.000 0.000 0.311 147 M C 1.850 178.155 176.300 0.009 0.000 1.168 147 M CA -0.140 55.195 55.300 0.058 0.000 1.044 147 M CB 2.082 34.700 32.600 0.030 0.000 1.506 147 M HN 0.109 nan 8.290 nan 0.000 0.475 148 R N 0.827 121.332 120.500 0.009 0.000 2.073 148 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 148 R C 0.348 176.638 176.300 -0.017 0.000 1.134 148 R CA 1.432 57.535 56.100 0.005 0.000 0.952 148 R CB -0.163 30.152 30.300 0.024 0.000 0.850 148 R HN 0.816 nan 8.270 nan 0.000 0.433 149 G N 1.031 109.805 108.800 -0.043 0.000 2.502 149 G HA2 0.407 4.367 3.960 -0.000 0.000 0.311 149 G HA3 0.407 4.367 3.960 -0.000 0.000 0.311 149 G C -1.341 173.515 174.900 -0.074 0.000 1.270 149 G CA -0.521 44.550 45.100 -0.048 0.000 0.948 149 G HN 0.075 nan 8.290 nan 0.000 0.487 150 K N 1.042 121.407 120.400 -0.058 0.000 2.535 150 K HA 0.664 4.984 4.320 -0.000 0.000 0.250 150 K C -0.632 175.931 176.600 -0.062 0.000 0.948 150 K CA -0.582 55.661 56.287 -0.072 0.000 0.796 150 K CB 2.607 35.059 32.500 -0.080 0.000 1.216 150 K HN 0.635 nan 8.250 nan 0.000 0.432 151 A N 1.945 124.727 122.820 -0.064 0.000 2.387 151 A HA 0.880 5.200 4.320 -0.000 0.000 0.303 151 A C -1.283 176.251 177.584 -0.083 0.000 1.145 151 A CA -0.684 51.317 52.037 -0.060 0.000 0.801 151 A CB 1.796 20.783 19.000 -0.022 0.000 1.342 151 A HN 0.371 nan 8.150 nan 0.000 0.440 152 V N 0.401 120.258 119.914 -0.096 0.000 2.888 152 V HA 0.512 4.632 4.120 -0.000 0.000 0.309 152 V C -0.259 175.804 176.094 -0.052 0.000 1.114 152 V CA -0.397 61.837 62.300 -0.109 0.000 0.940 152 V CB 2.095 33.796 31.823 -0.205 0.000 1.021 152 V HN 1.320 nan 8.190 nan 0.000 0.426 153 V N 3.483 123.379 119.914 -0.030 0.000 2.953 153 V HA 0.617 4.737 4.120 -0.000 0.000 0.304 153 V C -2.348 173.771 176.094 0.043 0.000 1.073 153 V CA -1.982 60.327 62.300 0.014 0.000 1.064 153 V CB 0.594 32.431 31.823 0.023 0.000 1.047 153 V HN 0.758 nan 8.190 nan 0.000 0.478 154 P HA 0.121 nan 4.420 nan 0.000 0.264 154 P C 0.745 178.118 177.300 0.122 0.000 1.183 154 P CA 0.861 64.010 63.100 0.080 0.000 0.763 154 P CB 0.636 32.378 31.700 0.069 0.000 0.807 155 A N 3.986 126.891 122.820 0.142 0.000 1.917 155 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 155 A C 1.933 179.682 177.584 0.275 0.000 1.182 155 A CA 1.906 54.089 52.037 0.244 0.000 0.633 155 A CB -1.068 18.006 19.000 0.123 0.000 0.819 155 A HN 0.535 nan 8.150 nan 0.000 0.448 156 E N -0.414 119.881 120.200 0.157 0.000 2.070 156 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 156 E C 1.929 178.598 176.600 0.116 0.000 1.004 156 E CA 1.473 57.947 56.400 0.124 0.000 0.805 156 E CB -0.290 29.455 29.700 0.075 0.000 0.744 156 E HN 0.807 nan 8.360 nan 0.000 0.451 157 E N -0.256 120.008 120.200 0.108 0.000 2.114 157 E HA -0.301 4.049 4.350 -0.000 0.000 0.199 157 E C 2.069 178.730 176.600 0.102 0.000 1.008 157 E CA 1.439 57.891 56.400 0.088 0.000 0.810 157 E CB -0.121 29.627 29.700 0.080 0.000 0.739 157 E HN 0.466 nan 8.360 nan 0.000 0.456 158 H N -1.178 117.890 119.070 -0.003 0.000 2.436 158 H HA 0.043 4.599 4.556 -0.000 0.000 0.294 158 H C 1.935 177.156 175.328 -0.178 0.000 1.048 158 H CA 0.803 56.767 56.048 -0.141 0.000 1.353 158 H CB 0.190 29.773 29.762 -0.298 0.000 1.414 158 H HN 0.291 nan 8.280 nan 0.000 0.536 159 A N 1.101 123.932 122.820 0.019 0.000 1.948 159 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 159 A C 2.511 180.062 177.584 -0.055 0.000 1.177 159 A CA 1.192 53.254 52.037 0.043 0.000 0.636 159 A CB -0.727 18.386 19.000 0.189 0.000 0.815 159 A HN 0.392 nan 8.150 nan 0.000 0.449 160 L N -1.134 120.069 121.223 -0.034 0.000 2.072 160 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 160 L C 2.593 179.417 176.870 -0.076 0.000 1.079 160 L CA 1.390 56.209 54.840 -0.035 0.000 0.752 160 L CB -0.403 41.653 42.059 -0.006 0.000 0.906 160 L HN 0.322 nan 8.230 nan 0.000 0.436 161 K N 0.090 120.423 120.400 -0.112 0.000 2.044 161 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 161 K C 2.066 178.553 176.600 -0.189 0.000 1.049 161 K CA 1.323 57.530 56.287 -0.133 0.000 0.927 161 K CB -0.133 32.291 32.500 -0.127 0.000 0.713 161 K HN 0.158 nan 8.250 nan 0.000 0.443 162 I N 1.203 121.579 120.570 -0.323 0.000 2.076 162 I HA -0.282 3.888 4.170 -0.000 0.000 0.237 162 I C 2.581 178.624 176.117 -0.123 0.000 1.059 162 I CA 1.532 62.676 61.300 -0.261 0.000 1.317 162 I CB -1.715 36.101 38.000 -0.307 0.000 1.037 162 I HN 0.138 nan 8.210 nan 0.000 0.398 163 A N 1.263 124.027 122.820 -0.093 0.000 1.870 163 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 163 A C 2.613 180.171 177.584 -0.043 0.000 1.224 163 A CA 3.345 55.353 52.037 -0.049 0.000 0.650 163 A CB -1.313 17.668 19.000 -0.033 0.000 0.836 163 A HN 0.493 nan 8.150 nan 0.000 0.454 164 A N -0.474 122.319 122.820 -0.046 0.000 1.881 164 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 164 A C 2.621 180.185 177.584 -0.032 0.000 1.215 164 A CA 3.437 55.453 52.037 -0.035 0.000 0.648 164 A CB -1.471 17.509 19.000 -0.033 0.000 0.832 164 A HN 1.535 nan 8.150 nan 0.000 0.455 165 A N -0.162 122.636 122.820 -0.036 0.000 1.869 165 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 165 A C 2.162 179.738 177.584 -0.014 0.000 1.203 165 A CA 3.150 55.175 52.037 -0.019 0.000 0.638 165 A CB -0.669 18.326 19.000 -0.008 0.000 0.831 165 A HN 0.648 nan 8.150 nan 0.000 0.450 166 R N 0.118 120.609 120.500 -0.015 0.000 2.115 166 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 166 R C 2.083 178.378 176.300 -0.008 0.000 1.133 166 R CA 2.521 58.619 56.100 -0.004 0.000 0.935 166 R CB -0.948 29.344 30.300 -0.013 0.000 0.853 166 R HN 0.678 nan 8.270 nan 0.000 0.433 167 E N -0.746 119.443 120.200 -0.017 0.000 2.118 167 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 167 E C 1.688 178.271 176.600 -0.027 0.000 0.992 167 E CA 1.340 57.729 56.400 -0.018 0.000 0.804 167 E CB -0.205 29.484 29.700 -0.019 0.000 0.741 167 E HN 0.533 nan 8.360 nan 0.000 0.458 168 A N 0.521 123.317 122.820 -0.039 0.000 2.067 168 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 168 A C 2.020 179.551 177.584 -0.088 0.000 1.158 168 A CA 0.629 52.629 52.037 -0.062 0.000 0.661 168 A CB -0.316 18.641 19.000 -0.072 0.000 0.801 168 A HN 0.238 nan 8.150 nan 0.000 0.452 169 I N -1.133 119.397 120.570 -0.067 0.000 2.353 169 I HA 0.008 4.178 4.170 -0.000 0.000 0.248 169 I C 2.041 178.147 176.117 -0.019 0.000 1.119 169 I CA 0.763 62.028 61.300 -0.058 0.000 1.417 169 I CB -0.663 37.365 38.000 0.045 0.000 1.078 169 I HN 0.507 nan 8.210 nan 0.000 0.421 170 G N 1.404 110.200 108.800 -0.006 0.000 2.652 170 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.318 170 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.318 170 G C 0.620 175.533 174.900 0.022 0.000 1.295 170 G CA 0.772 45.873 45.100 0.002 0.000 0.999 170 G HN 0.285 nan 8.290 nan 0.000 0.548 171 D N 1.195 121.606 120.400 0.018 0.000 2.219 171 D HA 0.110 4.750 4.640 -0.000 0.000 0.205 171 D C 1.860 178.193 176.300 0.054 0.000 0.970 171 D CA 1.083 55.103 54.000 0.032 0.000 0.851 171 D CB -0.463 40.350 40.800 0.022 0.000 0.943 171 D HN 0.417 nan 8.370 nan 0.000 0.488 172 S N 1.320 117.047 115.700 0.045 0.000 2.643 172 S HA -0.143 4.327 4.470 -0.000 0.000 0.310 172 S C 0.282 174.973 174.600 0.152 0.000 1.253 172 S CA -0.018 58.225 58.200 0.071 0.000 1.047 172 S CB 0.434 63.642 63.200 0.014 0.000 0.767 172 S HN 0.168 nan 8.310 nan 0.000 0.498 173 D N 2.051 122.548 120.400 0.162 0.000 2.398 173 D HA 0.125 4.765 4.640 -0.000 0.000 0.250 173 D C -0.993 175.490 176.300 0.305 0.000 1.287 173 D CA 0.092 54.208 54.000 0.194 0.000 0.992 173 D CB -0.641 40.243 40.800 0.141 0.000 1.071 173 D HN 0.373 nan 8.370 nan 0.000 0.514 174 F N 5.336 125.351 119.950 0.109 0.000 3.361 174 F HA 0.215 4.742 4.527 -0.000 0.000 0.390 174 F C -1.602 174.285 175.800 0.145 0.000 1.251 174 F CA -1.119 56.945 58.000 0.107 0.000 1.260 174 F CB 0.434 39.462 39.000 0.047 0.000 1.847 174 F HN 0.031 nan 8.300 nan 0.000 0.673 175 F N 6.495 126.296 119.950 -0.248 0.000 2.506 175 F HA 0.424 4.951 4.527 -0.000 0.000 0.371 175 F C -0.870 174.808 175.800 -0.203 0.000 1.078 175 F CA -0.187 57.699 58.000 -0.191 0.000 1.195 175 F CB 0.594 39.460 39.000 -0.224 0.000 1.099 175 F HN 0.342 nan 8.300 nan 0.000 0.548 176 L N 7.936 128.867 121.223 -0.487 0.000 2.272 176 L HA 0.552 4.892 4.340 -0.000 0.000 0.289 176 L C -1.321 175.340 176.870 -0.350 0.000 1.032 176 L CA -0.494 54.194 54.840 -0.254 0.000 0.810 176 L CB 1.170 43.163 42.059 -0.109 0.000 1.205 176 L HN 0.357 nan 8.230 nan 0.000 0.422 177 V N 5.174 124.994 119.914 -0.156 0.000 2.417 177 V HA 0.758 4.878 4.120 -0.000 0.000 0.291 177 V C 0.206 176.230 176.094 -0.116 0.000 1.024 177 V CA -0.546 61.614 62.300 -0.234 0.000 0.861 177 V CB 1.359 32.854 31.823 -0.547 0.000 0.985 177 V HN 0.939 nan 8.190 nan 0.000 0.436 178 A N 5.571 128.349 122.820 -0.070 0.000 2.260 178 A HA 0.739 5.059 4.320 -0.000 0.000 0.314 178 A C -0.041 177.619 177.584 0.126 0.000 1.257 178 A CA -0.546 51.511 52.037 0.035 0.000 0.871 178 A CB 0.415 19.449 19.000 0.057 0.000 1.166 178 A HN 0.852 nan 8.150 nan 0.000 0.522 179 R N 1.656 122.244 120.500 0.145 0.000 2.460 179 R HA 0.581 4.921 4.340 -0.000 0.000 0.303 179 R C -0.676 175.648 176.300 0.039 0.000 0.968 179 R CA -0.085 56.040 56.100 0.041 0.000 0.889 179 R CB 1.346 31.663 30.300 0.028 0.000 1.123 179 R HN 0.635 nan 8.270 nan 0.000 0.455 180 T N 1.519 116.050 114.554 -0.038 0.000 2.807 180 T HA 0.253 4.603 4.350 -0.000 0.000 0.279 180 T C -0.529 174.073 174.700 -0.163 0.000 0.993 180 T CA -0.647 61.454 62.100 0.002 0.000 0.970 180 T CB 1.260 70.183 68.868 0.092 0.000 0.950 180 T HN 0.700 nan 8.240 nan 0.000 0.441 181 D N 3.189 123.501 120.400 -0.147 0.000 2.424 181 D HA 0.368 5.008 4.640 -0.000 0.000 0.220 181 D C 1.630 177.838 176.300 -0.154 0.000 1.150 181 D CA -0.021 53.878 54.000 -0.168 0.000 0.831 181 D CB 0.323 41.036 40.800 -0.146 0.000 0.981 181 D HN 0.613 nan 8.370 nan 0.000 0.500 182 A N 0.535 123.269 122.820 -0.143 0.000 2.119 182 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 182 A C 2.161 179.683 177.584 -0.103 0.000 1.153 182 A CA 0.530 52.459 52.037 -0.180 0.000 0.692 182 A CB -0.176 18.730 19.000 -0.156 0.000 0.799 182 A HN 0.083 nan 8.150 nan 0.000 0.458 183 R N 0.409 120.862 120.500 -0.079 0.000 2.083 183 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 183 R C 2.161 178.449 176.300 -0.020 0.000 1.137 183 R CA 1.862 57.938 56.100 -0.039 0.000 0.951 183 R CB -0.707 29.562 30.300 -0.052 0.000 0.851 183 R HN 0.437 nan 8.270 nan 0.000 0.434 184 A N 1.907 124.701 122.820 -0.044 0.000 1.832 184 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 184 A C -0.329 177.271 177.584 0.027 0.000 1.200 184 A CA 1.324 53.348 52.037 -0.022 0.000 0.610 184 A CB -1.642 17.331 19.000 -0.045 0.000 0.842 184 A HN 0.452 nan 8.150 nan 0.000 0.444 185 P HA -0.102 nan 4.420 nan 0.000 0.223 185 P C 0.064 177.643 177.300 0.465 0.000 1.151 185 P CA 1.443 64.653 63.100 0.184 0.000 0.787 185 P CB -0.094 31.659 31.700 0.087 0.000 0.788 186 H N -2.086 116.970 119.070 -0.023 0.000 3.398 186 H HA 0.422 4.977 4.556 -0.000 0.000 0.260 186 H C 1.081 176.397 175.328 -0.020 0.000 1.189 186 H CA 0.134 56.170 56.048 -0.019 0.000 1.145 186 H CB 0.495 30.245 29.762 -0.019 0.000 1.599 186 H HN 0.172 nan 8.280 nan 0.000 0.615 187 G N 0.470 109.324 108.800 0.090 0.000 2.758 187 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.686 187 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.686 187 G C 0.708 175.626 174.900 0.031 0.000 1.389 187 G CA -0.162 44.963 45.100 0.042 0.000 0.845 187 G HN 0.250 nan 8.290 nan 0.000 0.572 188 L N 0.283 121.516 121.223 0.017 0.000 2.191 188 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 188 L C 2.838 179.712 176.870 0.008 0.000 1.103 188 L CA 2.073 56.921 54.840 0.012 0.000 0.769 188 L CB -0.349 41.721 42.059 0.017 0.000 0.908 188 L HN 0.850 nan 8.230 nan 0.000 0.438 189 E N -0.266 119.940 120.200 0.009 0.000 2.023 189 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 189 E C 2.034 178.631 176.600 -0.005 0.000 1.003 189 E CA 1.203 57.604 56.400 0.001 0.000 0.809 189 E CB 0.085 29.787 29.700 0.002 0.000 0.755 189 E HN 0.383 nan 8.360 nan 0.000 0.449 190 E N -0.160 120.049 120.200 0.015 0.000 2.058 190 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 190 E C 2.132 178.712 176.600 -0.033 0.000 0.997 190 E CA 1.086 57.495 56.400 0.014 0.000 0.801 190 E CB -0.593 29.163 29.700 0.092 0.000 0.746 190 E HN 0.351 nan 8.360 nan 0.000 0.450 191 G N 1.591 110.376 108.800 -0.026 0.000 2.529 191 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 191 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 191 G C 1.784 176.644 174.900 -0.067 0.000 1.177 191 G CA 1.091 46.162 45.100 -0.049 0.000 0.773 191 G HN 0.216 nan 8.290 nan 0.000 0.573 192 I N 1.230 121.771 120.570 -0.047 0.000 2.133 192 I HA -0.196 3.974 4.170 -0.000 0.000 0.238 192 I C 3.099 179.161 176.117 -0.092 0.000 1.074 192 I CA 1.722 62.991 61.300 -0.053 0.000 1.342 192 I CB -0.378 37.606 38.000 -0.027 0.000 1.053 192 I HN 0.298 nan 8.210 nan 0.000 0.404 193 R N 1.539 121.986 120.500 -0.087 0.000 2.103 193 R HA -0.215 4.125 4.340 -0.000 0.000 0.242 193 R C 2.272 178.442 176.300 -0.216 0.000 1.142 193 R CA 1.654 57.686 56.100 -0.113 0.000 0.960 193 R CB -0.679 29.575 30.300 -0.076 0.000 0.858 193 R HN 0.279 nan 8.270 nan 0.000 0.439 194 R N 0.739 121.066 120.500 -0.287 0.000 2.081 194 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 194 R C 2.633 178.392 176.300 -0.901 0.000 1.131 194 R CA 1.550 57.264 56.100 -0.644 0.000 0.960 194 R CB -0.535 29.468 30.300 -0.495 0.000 0.856 194 R HN 0.420 nan 8.270 nan 0.000 0.436 195 A N 1.880 124.458 122.820 -0.403 0.000 1.859 195 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 195 A C 1.776 179.266 177.584 -0.156 0.000 1.198 195 A CA 1.851 53.777 52.037 -0.184 0.000 0.629 195 A CB -0.661 18.302 19.000 -0.062 0.000 0.830 195 A HN 0.285 nan 8.150 nan 0.000 0.446 196 N N -0.351 118.263 118.700 -0.143 0.000 2.205 196 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 196 N C 1.579 177.030 175.510 -0.097 0.000 1.015 196 N CA 1.483 54.478 53.050 -0.091 0.000 0.862 196 N CB -0.541 37.901 38.487 -0.075 0.000 0.986 196 N HN 0.452 nan 8.380 nan 0.000 0.429 197 L N 0.044 121.149 121.223 -0.196 0.000 2.093 197 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 197 L C 1.679 178.554 176.870 0.009 0.000 1.085 197 L CA 1.345 56.102 54.840 -0.139 0.000 0.755 197 L CB -0.316 41.604 42.059 -0.232 0.000 0.904 197 L HN 0.070 nan 8.230 nan 0.000 0.435 198 Y N -0.788 119.509 120.300 -0.004 0.000 2.337 198 Y HA -0.079 4.471 4.550 -0.000 0.000 0.293 198 Y C 2.492 178.370 175.900 -0.037 0.000 1.123 198 Y CA 0.251 58.338 58.100 -0.021 0.000 1.201 198 Y CB -0.810 37.648 38.460 -0.004 0.000 1.011 198 Y HN 0.108 nan 8.280 nan 0.000 0.545 199 K N 1.272 121.736 120.400 0.106 0.000 2.009 199 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 199 K C 1.638 178.255 176.600 0.028 0.000 1.049 199 K CA 1.748 58.059 56.287 0.041 0.000 0.929 199 K CB -0.225 32.283 32.500 0.014 0.000 0.714 199 K HN 0.393 nan 8.250 nan 0.000 0.440 200 E N -0.329 119.885 120.200 0.024 0.000 2.209 200 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 200 E C 1.421 178.034 176.600 0.023 0.000 0.993 200 E CA 1.022 57.431 56.400 0.016 0.000 0.819 200 E CB -0.051 29.655 29.700 0.009 0.000 0.745 200 E HN 0.372 nan 8.360 nan 0.000 0.477 201 A N -0.206 122.641 122.820 0.044 0.000 2.238 201 A HA 0.302 4.622 4.320 -0.000 0.000 0.208 201 A C 1.464 179.049 177.584 0.002 0.000 1.177 201 A CA 0.695 52.750 52.037 0.029 0.000 0.804 201 A CB -0.131 18.899 19.000 0.049 0.000 0.823 201 A HN 0.296 nan 8.150 nan 0.000 0.482 202 G N -1.958 106.842 108.800 0.001 0.000 2.131 202 G HA2 0.178 4.138 3.960 -0.000 0.000 0.201 202 G HA3 0.178 4.138 3.960 -0.000 0.000 0.201 202 G C 0.354 175.232 174.900 -0.037 0.000 1.000 202 G CA 0.117 45.208 45.100 -0.015 0.000 0.680 202 G HN 1.437 nan 8.290 nan 0.000 0.514 203 A N -0.405 122.389 122.820 -0.043 0.000 2.346 203 A HA 0.609 4.929 4.320 -0.000 0.000 0.252 203 A C 1.002 178.509 177.584 -0.130 0.000 1.089 203 A CA 0.936 52.916 52.037 -0.096 0.000 0.797 203 A CB 0.392 19.348 19.000 -0.074 0.000 1.047 203 A HN 0.255 nan 8.150 nan 0.000 0.494 204 D N -0.368 119.858 120.400 -0.291 0.000 2.355 204 D HA 0.432 5.071 4.640 -0.000 0.000 0.206 204 D C 0.410 176.545 176.300 -0.274 0.000 1.010 204 D CA 1.423 55.228 54.000 -0.325 0.000 0.875 204 D CB 0.351 40.671 40.800 -0.800 0.000 0.966 204 D HN 0.764 nan 8.370 nan 0.000 0.512 205 A N -0.834 121.808 122.820 -0.298 0.000 2.599 205 A HA 0.707 5.027 4.320 -0.000 0.000 0.290 205 A C -1.062 176.474 177.584 -0.080 0.000 1.101 205 A CA -0.617 51.361 52.037 -0.099 0.000 0.674 205 A CB 1.699 20.720 19.000 0.036 0.000 1.277 205 A HN -0.110 nan 8.150 nan 0.000 0.419 206 T N 0.552 115.098 114.554 -0.015 0.000 2.912 206 T HA 0.616 4.966 4.350 -0.000 0.000 0.299 206 T C -2.125 172.635 174.700 0.099 0.000 1.052 206 T CA -0.104 62.018 62.100 0.036 0.000 0.996 206 T CB 0.818 69.705 68.868 0.032 0.000 1.070 206 T HN 1.088 nan 8.240 nan 0.000 0.465 207 F N 5.526 125.435 119.950 -0.068 0.000 2.610 207 F HA 0.543 5.070 4.527 -0.000 0.000 0.355 207 F C -1.125 174.683 175.800 0.013 0.000 1.140 207 F CA -1.634 56.329 58.000 -0.062 0.000 1.037 207 F CB 0.544 39.435 39.000 -0.182 0.000 1.287 207 F HN 0.224 nan 8.300 nan 0.000 0.457 208 V N 5.365 125.414 119.914 0.225 0.000 2.387 208 V HA 0.115 4.235 4.120 -0.000 0.000 0.260 208 V C 0.332 176.391 176.094 -0.059 0.000 1.054 208 V CA -0.425 61.886 62.300 0.019 0.000 0.967 208 V CB 0.403 32.276 31.823 0.083 0.000 1.036 208 V HN 0.641 nan 8.190 nan 0.000 0.481 209 E N 5.204 125.146 120.200 -0.430 0.000 2.415 209 E HA 0.393 4.743 4.350 -0.000 0.000 0.263 209 E C 0.780 177.293 176.600 -0.145 0.000 0.995 209 E CA 0.785 56.951 56.400 -0.390 0.000 0.915 209 E CB 0.406 29.815 29.700 -0.486 0.000 0.951 209 E HN 1.117 nan 8.360 nan 0.000 0.449 210 A N 3.575 126.352 122.820 -0.071 0.000 2.876 210 A HA -0.122 4.197 4.320 -0.000 0.000 0.287 210 A C -2.108 175.439 177.584 -0.060 0.000 1.455 210 A CA 0.200 52.126 52.037 -0.185 0.000 0.744 210 A CB -2.256 16.489 19.000 -0.424 0.000 1.041 210 A HN 0.574 nan 8.150 nan 0.000 0.500 211 P HA 0.294 nan 4.420 nan 0.000 0.262 211 P C 1.063 178.381 177.300 0.030 0.000 1.182 211 P CA 1.021 64.145 63.100 0.040 0.000 0.761 211 P CB 0.770 32.517 31.700 0.079 0.000 0.795 212 A N 3.681 126.513 122.820 0.021 0.000 2.208 212 A HA 0.036 4.356 4.320 -0.000 0.000 0.209 212 A C 0.746 178.351 177.584 0.036 0.000 1.161 212 A CA 0.864 52.914 52.037 0.021 0.000 0.782 212 A CB -0.743 18.265 19.000 0.012 0.000 0.816 212 A HN 0.807 nan 8.150 nan 0.000 0.477 213 N N -3.947 114.775 118.700 0.037 0.000 3.514 213 N HA 0.055 4.795 4.740 -0.000 0.000 0.268 213 N C 0.123 175.643 175.510 0.016 0.000 1.391 213 N CA -0.273 52.800 53.050 0.037 0.000 0.821 213 N CB 0.519 39.025 38.487 0.030 0.000 1.563 213 N HN -0.212 nan 8.380 nan 0.000 0.426 214 V N 0.851 120.766 119.914 0.001 0.000 2.233 214 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 214 V C 1.726 177.809 176.094 -0.017 0.000 1.050 214 V CA 2.404 64.672 62.300 -0.053 0.000 1.010 214 V CB -0.967 30.817 31.823 -0.066 0.000 0.637 214 V HN 0.662 nan 8.190 nan 0.000 0.444 215 D N -0.182 120.220 120.400 0.003 0.000 2.154 215 D HA -0.229 4.411 4.640 -0.000 0.000 0.190 215 D C 2.223 178.543 176.300 0.034 0.000 1.003 215 D CA 1.788 55.798 54.000 0.017 0.000 0.849 215 D CB -0.296 40.514 40.800 0.017 0.000 0.942 215 D HN 0.559 nan 8.370 nan 0.000 0.446 216 E N -0.176 120.045 120.200 0.035 0.000 2.110 216 E HA -0.136 4.213 4.350 -0.000 0.000 0.193 216 E C 2.419 179.074 176.600 0.090 0.000 0.988 216 E CA 0.323 56.753 56.400 0.051 0.000 0.804 216 E CB -0.088 29.637 29.700 0.041 0.000 0.745 216 E HN 0.260 nan 8.360 nan 0.000 0.458 217 L N 0.840 122.114 121.223 0.086 0.000 1.970 217 L HA -0.250 4.089 4.340 -0.000 0.000 0.212 217 L C 2.508 179.539 176.870 0.268 0.000 1.071 217 L CA 1.520 56.460 54.840 0.167 0.000 0.751 217 L CB -0.322 41.726 42.059 -0.018 0.000 0.889 217 L HN -0.008 nan 8.230 nan 0.000 0.432 218 K N -0.412 120.083 120.400 0.158 0.000 2.113 218 K HA -0.260 4.060 4.320 -0.000 0.000 0.208 218 K C 2.093 178.760 176.600 0.112 0.000 1.047 218 K CA 1.592 57.964 56.287 0.142 0.000 0.928 218 K CB -0.082 32.461 32.500 0.071 0.000 0.716 218 K HN 0.283 nan 8.250 nan 0.000 0.446 219 E N -0.123 120.132 120.200 0.093 0.000 2.152 219 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 219 E C 1.717 178.355 176.600 0.064 0.000 0.983 219 E CA 0.788 57.225 56.400 0.063 0.000 0.818 219 E CB 0.303 30.032 29.700 0.048 0.000 0.758 219 E HN 0.080 nan 8.360 nan 0.000 0.467 220 V N 0.096 120.076 119.914 0.111 0.000 2.407 220 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 220 V C 2.350 178.440 176.094 -0.007 0.000 1.041 220 V CA 1.635 63.986 62.300 0.085 0.000 1.040 220 V CB -0.186 31.749 31.823 0.187 0.000 0.671 220 V HN 0.233 nan 8.190 nan 0.000 0.455 221 S N 0.185 115.894 115.700 0.015 0.000 2.370 221 S HA -0.199 4.271 4.470 -0.000 0.000 0.226 221 S C 2.057 176.618 174.600 -0.065 0.000 1.033 221 S CA 1.751 59.868 58.200 -0.137 0.000 1.011 221 S CB -0.273 62.949 63.200 0.038 0.000 0.852 221 S HN 0.614 nan 8.310 nan 0.000 0.457 222 A N 0.267 123.084 122.820 -0.004 0.000 2.016 222 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 222 A C 2.003 179.580 177.584 -0.012 0.000 1.162 222 A CA 0.989 53.025 52.037 -0.001 0.000 0.662 222 A CB -0.126 18.884 19.000 0.015 0.000 0.812 222 A HN 0.596 nan 8.150 nan 0.000 0.450 223 K N -0.514 119.876 120.400 -0.016 0.000 2.412 223 K HA 0.083 4.402 4.320 -0.000 0.000 0.202 223 K C -0.191 176.391 176.600 -0.030 0.000 1.102 223 K CA 0.581 56.857 56.287 -0.018 0.000 1.027 223 K CB 0.739 33.234 32.500 -0.009 0.000 0.931 223 K HN 0.506 nan 8.250 nan 0.000 0.557 224 T N 0.065 114.591 114.554 -0.047 0.000 2.795 224 T HA 0.352 4.702 4.350 -0.000 0.000 0.282 224 T C -0.316 174.354 174.700 -0.050 0.000 0.980 224 T CA -0.871 61.197 62.100 -0.053 0.000 1.012 224 T CB 1.719 70.548 68.868 -0.066 0.000 0.936 224 T HN -0.147 nan 8.240 nan 0.000 0.457 225 K N 2.342 122.723 120.400 -0.031 0.000 2.227 225 K HA 0.604 4.923 4.320 -0.000 0.000 0.280 225 K C 0.785 177.385 176.600 0.000 0.000 1.041 225 K CA -0.261 56.017 56.287 -0.015 0.000 0.905 225 K CB 1.285 33.778 32.500 -0.012 0.000 1.068 225 K HN 1.091 nan 8.250 nan 0.000 0.470 226 G N 1.941 110.755 108.800 0.023 0.000 2.378 226 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.198 226 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.198 226 G C -0.949 174.033 174.900 0.136 0.000 1.223 226 G CA -1.043 44.089 45.100 0.053 0.000 1.088 226 G HN 0.421 nan 8.290 nan 0.000 0.530 227 L N 1.075 122.393 121.223 0.159 0.000 2.397 227 L HA 0.602 4.942 4.340 -0.000 0.000 0.271 227 L C 0.954 177.963 176.870 0.231 0.000 1.148 227 L CA -0.335 54.723 54.840 0.364 0.000 0.825 227 L CB 0.773 43.018 42.059 0.310 0.000 1.117 227 L HN 0.522 nan 8.230 nan 0.000 0.456 228 R N 3.051 123.618 120.500 0.111 0.000 2.686 228 R HA 0.638 4.978 4.340 -0.000 0.000 0.286 228 R C -1.326 174.886 176.300 -0.147 0.000 0.969 228 R CA -1.053 54.913 56.100 -0.224 0.000 0.898 228 R CB 2.297 32.171 30.300 -0.710 0.000 1.183 228 R HN 0.310 nan 8.270 nan 0.000 0.456 229 I N 1.487 122.015 120.570 -0.071 0.000 2.498 229 I HA 0.492 4.662 4.170 -0.000 0.000 0.301 229 I C -0.091 175.956 176.117 -0.118 0.000 0.984 229 I CA -0.279 60.912 61.300 -0.181 0.000 1.204 229 I CB 1.893 39.622 38.000 -0.452 0.000 1.362 229 I HN 0.777 nan 8.210 nan 0.000 0.471 230 A N 4.009 126.613 122.820 -0.360 0.000 2.380 230 A HA 0.794 5.114 4.320 -0.000 0.000 0.315 230 A C -0.820 176.446 177.584 -0.530 0.000 1.101 230 A CA -0.559 51.188 52.037 -0.484 0.000 0.771 230 A CB 1.065 19.402 19.000 -1.105 0.000 1.287 230 A HN 0.669 nan 8.150 nan 0.000 0.436 231 N N 1.513 120.033 118.700 -0.300 0.000 2.664 231 N HA 0.315 5.055 4.740 -0.000 0.000 0.257 231 N C -0.979 174.463 175.510 -0.114 0.000 1.108 231 N CA -0.357 52.551 53.050 -0.236 0.000 0.822 231 N CB 0.408 38.816 38.487 -0.131 0.000 1.199 231 N HN 0.500 nan 8.380 nan 0.000 0.529 232 M N 3.371 122.834 119.600 -0.230 0.000 2.307 232 M HA 0.212 4.692 4.480 -0.000 0.000 0.346 232 M C -0.373 175.663 176.300 -0.440 0.000 1.552 232 M CA 0.367 55.471 55.300 -0.328 0.000 1.116 232 M CB -0.636 31.629 32.600 -0.559 0.000 1.889 232 M HN 0.476 nan 8.290 nan 0.000 0.460 233 I N 4.275 124.652 120.570 -0.322 0.000 2.478 233 I HA 0.157 4.327 4.170 -0.000 0.000 0.287 233 I C 0.192 176.197 176.117 -0.186 0.000 1.042 233 I CA -0.755 60.364 61.300 -0.302 0.000 1.067 233 I CB 1.989 39.686 38.000 -0.506 0.000 1.233 233 I HN 0.564 nan 8.210 nan 0.000 0.431 234 E N 6.035 126.182 120.200 -0.088 0.000 2.351 234 E HA 0.221 4.571 4.350 -0.000 0.000 0.266 234 E C 0.904 177.436 176.600 -0.112 0.000 1.031 234 E CA 0.274 56.634 56.400 -0.067 0.000 0.911 234 E CB 0.622 30.308 29.700 -0.022 0.000 0.986 234 E HN 0.937 nan 8.360 nan 0.000 0.446 235 G N 2.514 111.265 108.800 -0.082 0.000 2.175 235 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 235 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 235 G C 0.577 175.461 174.900 -0.028 0.000 0.982 235 G CA -0.124 44.936 45.100 -0.066 0.000 0.641 235 G HN 0.873 nan 8.290 nan 0.000 0.527 236 G N -0.579 108.197 108.800 -0.041 0.000 2.588 236 G HA2 0.507 4.467 3.960 -0.000 0.000 0.278 236 G HA3 0.507 4.467 3.960 -0.000 0.000 0.278 236 G C 0.924 175.941 174.900 0.195 0.000 1.307 236 G CA 0.331 45.457 45.100 0.043 0.000 1.016 236 G HN 0.321 nan 8.290 nan 0.000 0.503 237 K N -0.980 119.662 120.400 0.403 0.000 2.262 237 K HA 0.042 4.362 4.320 -0.000 0.000 0.200 237 K C 0.734 177.417 176.600 0.139 0.000 1.049 237 K CA 0.577 56.967 56.287 0.172 0.000 0.979 237 K CB 0.020 32.551 32.500 0.051 0.000 0.773 237 K HN 0.323 nan 8.250 nan 0.000 0.474 238 T N 4.491 119.179 114.554 0.223 0.000 2.869 238 T HA 0.153 4.503 4.350 -0.000 0.000 0.295 238 T C -2.343 172.437 174.700 0.134 0.000 0.987 238 T CA -1.326 60.874 62.100 0.168 0.000 1.109 238 T CB 1.290 70.284 68.868 0.211 0.000 0.932 238 T HN 0.064 nan 8.240 nan 0.000 0.518 239 P HA 0.208 nan 4.420 nan 0.000 0.272 239 P C -0.685 176.686 177.300 0.119 0.000 1.223 239 P CA -0.437 62.727 63.100 0.107 0.000 0.784 239 P CB 0.655 32.458 31.700 0.171 0.000 0.923 240 L N 3.674 124.857 121.223 -0.067 0.000 2.281 240 L HA 0.327 4.667 4.340 -0.000 0.000 0.285 240 L C 0.923 177.585 176.870 -0.347 0.000 1.074 240 L CA -0.080 54.707 54.840 -0.089 0.000 0.817 240 L CB -0.185 41.837 42.059 -0.062 0.000 1.168 240 L HN 0.430 nan 8.230 nan 0.000 0.434 241 H N 0.683 119.695 119.070 -0.097 0.000 2.946 241 H HA 0.405 4.961 4.556 -0.000 0.000 0.365 241 H C -0.449 174.800 175.328 -0.132 0.000 1.197 241 H CA -0.616 55.246 56.048 -0.310 0.000 1.131 241 H CB 2.443 31.674 29.762 -0.886 0.000 1.849 241 H HN 0.556 nan 8.280 nan 0.000 0.555 242 T N -1.286 113.263 114.554 -0.010 0.000 2.934 242 T HA 0.184 4.534 4.350 -0.000 0.000 0.283 242 T C -1.942 172.872 174.700 0.191 0.000 1.005 242 T CA -1.900 60.263 62.100 0.105 0.000 1.041 242 T CB 1.915 70.817 68.868 0.056 0.000 1.042 242 T HN 0.171 nan 8.240 nan 0.000 0.505 243 P HA -0.154 nan 4.420 nan 0.000 0.214 243 P C 1.287 178.710 177.300 0.205 0.000 1.169 243 P CA 1.337 64.591 63.100 0.257 0.000 0.908 243 P CB -0.033 31.772 31.700 0.174 0.000 0.791 244 E N -0.130 120.150 120.200 0.133 0.000 2.147 244 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 244 E C 1.923 178.574 176.600 0.085 0.000 1.005 244 E CA 1.505 57.966 56.400 0.101 0.000 0.810 244 E CB -0.862 28.880 29.700 0.070 0.000 0.736 244 E HN 0.493 nan 8.360 nan 0.000 0.460 245 E N -0.607 119.622 120.200 0.048 0.000 2.033 245 E HA -0.078 4.272 4.350 -0.000 0.000 0.189 245 E C 1.794 178.381 176.600 -0.022 0.000 0.979 245 E CA 0.617 57.000 56.400 -0.029 0.000 0.802 245 E CB -0.210 29.428 29.700 -0.102 0.000 0.763 245 E HN 0.158 nan 8.360 nan 0.000 0.449 246 F N 2.010 121.983 119.950 0.037 0.000 2.126 246 F HA -0.207 4.320 4.527 0.000 0.000 0.299 246 F C 2.317 178.186 175.800 0.115 0.000 1.096 246 F CA 1.217 59.236 58.000 0.032 0.000 1.255 246 F CB -0.380 38.630 39.000 0.016 0.000 0.997 246 F HN -0.090 nan 8.300 nan 0.000 0.479 247 K N 0.301 120.883 120.400 0.303 0.000 2.077 247 K HA -0.260 4.060 4.320 -0.000 0.000 0.213 247 K C 2.036 178.750 176.600 0.189 0.000 1.051 247 K CA 1.936 58.361 56.287 0.229 0.000 0.929 247 K CB -0.198 32.407 32.500 0.175 0.000 0.715 247 K HN 0.178 nan 8.250 nan 0.000 0.451 248 E N 0.069 120.355 120.200 0.143 0.000 2.110 248 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 248 E C 1.780 178.452 176.600 0.120 0.000 0.988 248 E CA 1.166 57.627 56.400 0.102 0.000 0.804 248 E CB -0.061 29.672 29.700 0.056 0.000 0.745 248 E HN 0.455 nan 8.360 nan 0.000 0.458 249 M N -0.733 118.972 119.600 0.175 0.000 2.563 249 M HA 0.106 4.586 4.480 -0.000 0.000 0.231 249 M C 0.597 177.116 176.300 0.364 0.000 1.136 249 M CA 0.414 55.864 55.300 0.249 0.000 1.026 249 M CB 0.605 33.352 32.600 0.245 0.000 1.597 249 M HN 0.107 nan 8.290 nan 0.000 0.495 250 G N 1.360 110.310 108.800 0.251 0.000 2.298 250 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.287 250 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.287 250 G C -0.603 174.128 174.900 -0.280 0.000 1.075 250 G CA -0.269 44.869 45.100 0.065 0.000 0.960 250 G HN 0.381 nan 8.290 nan 0.000 0.502 251 F N -0.684 119.134 119.950 -0.220 0.000 2.532 251 F HA 0.650 5.177 4.527 -0.000 0.000 0.321 251 F C 1.180 176.732 175.800 -0.413 0.000 1.089 251 F CA -1.006 56.707 58.000 -0.477 0.000 0.926 251 F CB 1.646 40.441 39.000 -0.341 0.000 1.168 251 F HN 0.135 nan 8.300 nan 0.000 0.459 252 H N 1.833 120.948 119.070 0.075 0.000 2.788 252 H HA 0.324 4.880 4.556 -0.000 0.000 0.262 252 H C -0.205 175.120 175.328 -0.006 0.000 0.968 252 H CA 0.349 56.422 56.048 0.041 0.000 1.218 252 H CB 1.381 31.157 29.762 0.024 0.000 1.443 252 H HN 0.238 nan 8.280 nan 0.000 0.478 253 L N 2.784 124.020 121.223 0.021 0.000 2.406 253 L HA 0.305 4.645 4.340 -0.000 0.000 0.270 253 L C -1.409 175.367 176.870 -0.156 0.000 0.982 253 L CA -0.677 54.137 54.840 -0.043 0.000 0.843 253 L CB 1.697 43.747 42.059 -0.016 0.000 1.225 253 L HN -0.044 nan 8.230 nan 0.000 0.412 254 I N 4.227 124.702 120.570 -0.159 0.000 2.330 254 I HA 0.339 4.509 4.170 -0.000 0.000 0.286 254 I C 0.789 176.788 176.117 -0.197 0.000 1.025 254 I CA -0.582 60.573 61.300 -0.243 0.000 1.197 254 I CB 1.054 38.976 38.000 -0.130 0.000 1.358 254 I HN 0.503 nan 8.210 nan 0.000 0.467 255 A N 5.468 128.101 122.820 -0.312 0.000 2.454 255 A HA 0.187 4.507 4.320 -0.000 0.000 0.260 255 A C -0.202 177.248 177.584 -0.224 0.000 1.106 255 A CA -0.005 51.814 52.037 -0.364 0.000 0.780 255 A CB -0.443 18.153 19.000 -0.673 0.000 1.044 255 A HN 0.735 nan 8.150 nan 0.000 0.498 256 H N 2.535 121.485 119.070 -0.199 0.000 2.628 256 H HA 0.298 4.854 4.556 -0.000 0.000 0.250 256 H C 1.052 176.315 175.328 -0.108 0.000 1.442 256 H CA 0.304 56.271 56.048 -0.135 0.000 1.282 256 H CB 0.602 30.289 29.762 -0.125 0.000 1.487 256 H HN 0.698 nan 8.280 nan 0.000 0.544 257 S N 2.552 118.197 115.700 -0.092 0.000 2.357 257 S HA -0.088 4.382 4.470 -0.000 0.000 0.221 257 S C 1.679 176.263 174.600 -0.027 0.000 1.031 257 S CA 0.690 58.894 58.200 0.006 0.000 0.982 257 S CB 0.229 63.450 63.200 0.034 0.000 0.853 257 S HN 0.554 nan 8.310 nan 0.000 0.458 258 L N 1.030 122.192 121.223 -0.102 0.000 2.640 258 L HA 0.140 4.480 4.340 -0.000 0.000 0.230 258 L C 2.130 178.949 176.870 -0.085 0.000 1.123 258 L CA 0.193 54.881 54.840 -0.254 0.000 0.900 258 L CB -0.869 40.834 42.059 -0.593 0.000 1.146 258 L HN 0.241 nan 8.230 nan 0.000 0.484 259 T N 1.119 115.736 114.554 0.104 0.000 2.570 259 T HA -0.306 4.044 4.350 -0.000 0.000 0.266 259 T C 2.128 176.889 174.700 0.102 0.000 1.071 259 T CA 2.128 64.332 62.100 0.173 0.000 1.172 259 T CB -0.143 68.829 68.868 0.172 0.000 0.864 259 T HN 0.488 nan 8.240 nan 0.000 0.421 260 A N 0.969 123.810 122.820 0.035 0.000 1.869 260 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 260 A C 2.605 180.205 177.584 0.028 0.000 1.203 260 A CA 2.367 54.418 52.037 0.023 0.000 0.638 260 A CB -1.286 17.712 19.000 -0.003 0.000 0.831 260 A HN 0.392 nan 8.150 nan 0.000 0.450 261 V N -1.573 118.323 119.914 -0.030 0.000 2.392 261 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 261 V C 2.405 178.520 176.094 0.035 0.000 1.059 261 V CA 2.025 64.301 62.300 -0.040 0.000 1.051 261 V CB -1.223 30.525 31.823 -0.125 0.000 0.658 261 V HN 0.593 nan 8.190 nan 0.000 0.455 262 Y N 0.852 121.195 120.300 0.072 0.000 2.163 262 Y HA -0.038 4.512 4.550 -0.000 0.000 0.288 262 Y C 2.619 178.548 175.900 0.049 0.000 1.136 262 Y CA 0.732 58.869 58.100 0.062 0.000 1.147 262 Y CB -1.349 37.137 38.460 0.044 0.000 0.987 262 Y HN 0.169 nan 8.280 nan 0.000 0.509 263 A N -0.371 122.575 122.820 0.210 0.000 1.873 263 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 263 A C 2.368 180.016 177.584 0.108 0.000 1.193 263 A CA 2.697 54.810 52.037 0.127 0.000 0.629 263 A CB -1.390 17.667 19.000 0.095 0.000 0.826 263 A HN 0.442 nan 8.150 nan 0.000 0.447 264 T N 0.231 114.845 114.554 0.100 0.000 2.665 264 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 264 T C 2.190 176.942 174.700 0.087 0.000 1.035 264 T CA 2.067 64.216 62.100 0.082 0.000 1.151 264 T CB -0.557 68.350 68.868 0.065 0.000 0.862 264 T HN 0.664 nan 8.240 nan 0.000 0.438 265 A N 1.289 124.177 122.820 0.115 0.000 1.933 265 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 265 A C 2.257 179.898 177.584 0.094 0.000 1.175 265 A CA 2.028 54.133 52.037 0.114 0.000 0.628 265 A CB -0.556 18.549 19.000 0.175 0.000 0.814 265 A HN 0.479 nan 8.150 nan 0.000 0.444 266 R N -0.307 120.252 120.500 0.098 0.000 2.066 266 R HA -0.008 4.332 4.340 -0.000 0.000 0.232 266 R C 2.274 178.608 176.300 0.056 0.000 1.131 266 R CA 1.562 57.703 56.100 0.068 0.000 0.955 266 R CB -0.538 29.798 30.300 0.060 0.000 0.851 266 R HN 0.361 nan 8.270 nan 0.000 0.432 267 A N 1.058 123.915 122.820 0.061 0.000 1.917 267 A HA -0.176 4.143 4.320 -0.000 0.000 0.219 267 A C 2.199 179.811 177.584 0.047 0.000 1.182 267 A CA 1.678 53.747 52.037 0.053 0.000 0.633 267 A CB -0.680 18.355 19.000 0.059 0.000 0.819 267 A HN 0.396 nan 8.150 nan 0.000 0.448 268 L N -0.923 120.329 121.223 0.050 0.000 2.156 268 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 268 L C 2.465 179.356 176.870 0.035 0.000 1.095 268 L CA 0.667 55.532 54.840 0.041 0.000 0.770 268 L CB -0.360 41.724 42.059 0.042 0.000 0.914 268 L HN 0.244 nan 8.230 nan 0.000 0.439 269 V N -0.044 119.893 119.914 0.039 0.000 2.323 269 V HA -0.216 3.904 4.120 -0.000 0.000 0.244 269 V C 2.211 178.320 176.094 0.026 0.000 1.041 269 V CA 1.544 63.863 62.300 0.032 0.000 1.025 269 V CB -0.580 31.264 31.823 0.035 0.000 0.656 269 V HN 0.459 nan 8.190 nan 0.000 0.451 270 N N 0.252 118.968 118.700 0.028 0.000 2.013 270 N HA -0.166 4.574 4.740 -0.000 0.000 0.195 270 N C 1.728 177.251 175.510 0.021 0.000 1.051 270 N CA 1.639 54.703 53.050 0.023 0.000 0.851 270 N CB -0.598 37.904 38.487 0.024 0.000 1.044 270 N HN 0.329 nan 8.380 nan 0.000 0.422 271 I N 1.412 121.996 120.570 0.024 0.000 2.194 271 I HA -0.190 3.980 4.170 -0.000 0.000 0.246 271 I C 1.967 178.094 176.117 0.017 0.000 1.093 271 I CA 1.233 62.545 61.300 0.021 0.000 1.355 271 I CB -0.259 37.755 38.000 0.024 0.000 1.046 271 I HN 0.112 nan 8.210 nan 0.000 0.413 272 M N -0.633 118.978 119.600 0.017 0.000 2.394 272 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 272 M C 2.032 178.339 176.300 0.012 0.000 1.073 272 M CA 1.081 56.390 55.300 0.014 0.000 1.111 272 M CB -1.010 31.598 32.600 0.015 0.000 1.401 272 M HN 0.173 nan 8.290 nan 0.000 0.448 273 K N 0.724 121.132 120.400 0.013 0.000 1.985 273 K HA -0.039 4.281 4.320 -0.000 0.000 0.210 273 K C 2.017 178.622 176.600 0.009 0.000 1.047 273 K CA 1.206 57.499 56.287 0.010 0.000 0.932 273 K CB -0.464 32.043 32.500 0.011 0.000 0.716 273 K HN 0.316 nan 8.250 nan 0.000 0.439 274 I N 1.707 122.283 120.570 0.009 0.000 2.113 274 I HA -0.334 3.836 4.170 -0.000 0.000 0.242 274 I C 2.541 178.662 176.117 0.006 0.000 1.064 274 I CA 1.126 62.430 61.300 0.008 0.000 1.320 274 I CB -0.382 37.623 38.000 0.009 0.000 1.028 274 I HN 0.221 nan 8.210 nan 0.000 0.406 275 L N 1.145 122.372 121.223 0.007 0.000 2.046 275 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 275 L C 2.555 179.427 176.870 0.004 0.000 1.077 275 L CA 2.039 56.882 54.840 0.006 0.000 0.747 275 L CB -0.616 41.447 42.059 0.006 0.000 0.896 275 L HN 0.247 nan 8.230 nan 0.000 0.432 276 K N 0.229 120.632 120.400 0.005 0.000 2.025 276 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 276 K C 1.892 178.494 176.600 0.003 0.000 1.049 276 K CA 1.739 58.028 56.287 0.004 0.000 0.933 276 K CB -0.012 32.490 32.500 0.005 0.000 0.714 276 K HN 0.394 nan 8.250 nan 0.000 0.438 277 E N -0.131 120.071 120.200 0.004 0.000 2.051 277 E HA -0.054 4.296 4.350 -0.000 0.000 0.189 277 E C 1.611 178.213 176.600 0.002 0.000 0.979 277 E CA 0.971 57.373 56.400 0.003 0.000 0.803 277 E CB 0.141 29.843 29.700 0.004 0.000 0.761 277 E HN 0.219 nan 8.360 nan 0.000 0.451 278 K N -0.420 119.982 120.400 0.002 0.000 2.393 278 K HA 0.098 4.418 4.320 -0.000 0.000 0.193 278 K C 1.059 177.659 176.600 0.001 0.000 1.026 278 K CA 0.495 56.783 56.287 0.002 0.000 1.064 278 K CB 0.795 33.296 32.500 0.002 0.000 0.833 278 K HN 0.242 nan 8.250 nan 0.000 0.521 279 G N 1.869 110.669 108.800 0.001 0.000 2.196 279 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.268 279 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.268 279 G C 0.264 175.164 174.900 0.000 0.000 0.975 279 G CA 1.253 46.353 45.100 0.001 0.000 0.648 279 G HN 0.422 nan 8.290 nan 0.000 0.538 280 T N -3.081 111.473 114.554 0.001 0.000 2.786 280 T HA 0.553 4.903 4.350 -0.000 0.000 0.316 280 T C 0.877 175.577 174.700 0.001 0.000 1.503 280 T CA 0.904 63.005 62.100 0.000 0.000 1.019 280 T CB 1.005 69.872 68.868 -0.002 0.000 1.415 280 T HN 0.161 nan 8.240 nan 0.000 0.496 281 T N 1.583 116.137 114.554 0.001 0.000 3.057 281 T HA 0.127 4.477 4.350 -0.000 0.000 0.254 281 T C 1.949 176.649 174.700 -0.001 0.000 1.094 281 T CA 0.511 62.613 62.100 0.002 0.000 1.088 281 T CB -0.214 68.656 68.868 0.004 0.000 0.934 281 T HN 0.590 nan 8.240 nan 0.000 0.497 282 R N 1.477 121.974 120.500 -0.004 0.000 2.323 282 R HA -0.268 4.072 4.340 -0.000 0.000 0.259 282 R C 0.727 177.023 176.300 -0.008 0.000 1.104 282 R CA 2.550 58.645 56.100 -0.008 0.000 0.961 282 R CB -0.330 29.966 30.300 -0.007 0.000 0.929 282 R HN 0.298 nan 8.270 nan 0.000 0.457 283 D N -1.141 119.257 120.400 -0.004 0.000 2.379 283 D HA 0.044 4.684 4.640 -0.000 0.000 0.208 283 D C -0.196 176.104 176.300 -0.001 0.000 1.065 283 D CA 0.565 54.563 54.000 -0.003 0.000 0.848 283 D CB 0.396 41.195 40.800 -0.002 0.000 0.949 283 D HN 0.394 nan 8.370 nan 0.000 0.509 284 D N -0.242 120.158 120.400 0.001 0.000 2.788 284 D HA 0.173 4.813 4.640 -0.000 0.000 0.289 284 D C 1.691 177.995 176.300 0.007 0.000 1.340 284 D CA -0.064 53.939 54.000 0.005 0.000 0.831 284 D CB 0.553 41.357 40.800 0.008 0.000 1.103 284 D HN -0.038 nan 8.370 nan 0.000 0.476 285 L N 0.826 122.050 121.223 0.002 0.000 2.187 285 L HA -0.154 4.186 4.340 -0.000 0.000 0.213 285 L C 1.776 178.653 176.870 0.011 0.000 1.100 285 L CA 1.078 55.919 54.840 0.002 0.000 0.765 285 L CB -0.419 41.634 42.059 -0.011 0.000 0.904 285 L HN 0.225 nan 8.230 nan 0.000 0.437 286 D N -1.031 119.375 120.400 0.011 0.000 2.371 286 D HA -0.193 4.447 4.640 -0.000 0.000 0.221 286 D C 1.926 178.242 176.300 0.026 0.000 0.986 286 D CA 0.621 54.631 54.000 0.018 0.000 0.899 286 D CB -0.026 40.782 40.800 0.014 0.000 0.902 286 D HN 0.222 nan 8.370 nan 0.000 0.530 287 Q N -0.638 119.178 119.800 0.026 0.000 2.123 287 Q HA 0.124 4.464 4.340 -0.000 0.000 0.199 287 Q C 0.478 176.506 176.000 0.045 0.000 0.966 287 Q CA 0.849 56.672 55.803 0.033 0.000 0.845 287 Q CB -0.071 28.684 28.738 0.029 0.000 0.907 287 Q HN 0.305 nan 8.270 nan 0.000 0.439 288 M N -0.758 118.869 119.600 0.046 0.000 2.283 288 M HA 0.384 4.864 4.480 -0.000 0.000 0.314 288 M C -0.136 176.215 176.300 0.086 0.000 1.153 288 M CA -0.387 54.951 55.300 0.063 0.000 1.084 288 M CB 1.106 33.737 32.600 0.052 0.000 1.468 288 M HN 0.065 nan 8.290 nan 0.000 0.474 289 A N 0.482 123.378 122.820 0.126 0.000 2.296 289 A HA 0.577 4.897 4.320 -0.000 0.000 0.264 289 A C -0.014 177.686 177.584 0.194 0.000 1.097 289 A CA -0.487 51.651 52.037 0.168 0.000 0.811 289 A CB 0.070 19.221 19.000 0.251 0.000 1.072 289 A HN 0.740 nan 8.150 nan 0.000 0.495 290 T N 0.666 115.343 114.554 0.205 0.000 2.913 290 T HA 0.354 4.704 4.350 -0.000 0.000 0.287 290 T C 0.815 175.748 174.700 0.387 0.000 1.008 290 T CA -0.116 62.125 62.100 0.235 0.000 1.067 290 T CB 0.172 69.132 68.868 0.153 0.000 0.996 290 T HN 0.382 nan 8.240 nan 0.000 0.513 291 F N 1.987 121.987 119.950 0.082 0.000 2.046 291 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 291 F C 2.957 178.836 175.800 0.131 0.000 1.123 291 F CA 1.762 59.821 58.000 0.099 0.000 1.199 291 F CB -1.363 37.671 39.000 0.057 0.000 0.972 291 F HN 0.645 nan 8.300 nan 0.000 0.474 292 S N -0.487 115.386 115.700 0.289 0.000 2.370 292 S HA -0.255 4.215 4.470 -0.000 0.000 0.226 292 S C 1.892 176.587 174.600 0.159 0.000 1.033 292 S CA 1.508 59.816 58.200 0.181 0.000 1.011 292 S CB -0.918 62.358 63.200 0.127 0.000 0.852 292 S HN 0.487 nan 8.310 nan 0.000 0.457 293 E N 0.426 120.728 120.200 0.171 0.000 2.023 293 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 293 E C 1.775 178.463 176.600 0.147 0.000 1.003 293 E CA 1.514 57.999 56.400 0.142 0.000 0.809 293 E CB -0.302 29.491 29.700 0.154 0.000 0.755 293 E HN 0.567 nan 8.360 nan 0.000 0.449 294 F N 2.024 122.017 119.950 0.072 0.000 2.046 294 F HA -0.217 4.310 4.527 -0.000 0.000 0.297 294 F C 1.842 177.660 175.800 0.031 0.000 1.123 294 F CA 1.940 59.963 58.000 0.038 0.000 1.199 294 F CB -0.335 38.667 39.000 0.004 0.000 0.972 294 F HN 0.011 nan 8.300 nan 0.000 0.474 295 N N -0.101 118.732 118.700 0.221 0.000 2.192 295 N HA -0.285 4.455 4.740 -0.000 0.000 0.188 295 N C 1.898 177.450 175.510 0.071 0.000 1.013 295 N CA 1.211 54.345 53.050 0.139 0.000 0.863 295 N CB -0.580 38.004 38.487 0.162 0.000 0.990 295 N HN 0.554 nan 8.380 nan 0.000 0.430 296 E N 2.033 122.267 120.200 0.058 0.000 2.118 296 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 296 E C 1.878 178.465 176.600 -0.021 0.000 0.992 296 E CA 0.896 57.314 56.400 0.029 0.000 0.804 296 E CB -0.091 29.630 29.700 0.035 0.000 0.741 296 E HN 0.424 nan 8.360 nan 0.000 0.458 297 L N 0.693 121.854 121.223 -0.103 0.000 2.217 297 L HA -0.020 4.320 4.340 -0.000 0.000 0.211 297 L C 2.382 179.167 176.870 -0.141 0.000 1.107 297 L CA 0.833 55.576 54.840 -0.161 0.000 0.783 297 L CB -0.266 41.609 42.059 -0.307 0.000 0.919 297 L HN 0.317 nan 8.230 nan 0.000 0.442 298 I N -5.493 114.999 120.570 -0.130 0.000 4.147 298 I HA 0.291 4.461 4.170 -0.000 0.000 0.329 298 I C 0.337 176.565 176.117 0.185 0.000 1.424 298 I CA -0.283 61.008 61.300 -0.017 0.000 1.127 298 I CB 0.526 38.469 38.000 -0.094 0.000 1.128 298 I HN 0.032 nan 8.210 nan 0.000 0.417 299 S N 1.302 117.100 115.700 0.164 0.000 3.749 299 S HA -0.188 4.282 4.470 -0.000 0.000 0.348 299 S C 0.852 175.680 174.600 0.380 0.000 1.045 299 S CA 0.725 59.063 58.200 0.230 0.000 1.051 299 S CB -2.281 61.021 63.200 0.171 0.000 0.898 299 S HN 0.619 nan 8.310 nan 0.000 0.472 300 L N 0.393 121.809 121.223 0.321 0.000 2.450 300 L HA -0.037 4.303 4.340 -0.000 0.000 0.225 300 L C 1.975 179.107 176.870 0.437 0.000 1.145 300 L CA 2.089 57.151 54.840 0.370 0.000 0.801 300 L CB -0.181 42.046 42.059 0.281 0.000 0.924 300 L HN 0.383 nan 8.230 nan 0.000 0.447 301 E N -1.540 118.836 120.200 0.293 0.000 2.099 301 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 301 E C 2.371 179.074 176.600 0.172 0.000 0.962 301 E CA 0.971 57.509 56.400 0.230 0.000 0.826 301 E CB -0.092 29.681 29.700 0.122 0.000 0.788 301 E HN 0.447 nan 8.360 nan 0.000 0.461 302 S N -0.621 115.124 115.700 0.076 0.000 2.400 302 S HA -0.223 4.247 4.470 -0.000 0.000 0.234 302 S C 1.707 176.208 174.600 -0.164 0.000 1.049 302 S CA 1.715 59.853 58.200 -0.103 0.000 1.039 302 S CB -0.444 62.610 63.200 -0.243 0.000 0.856 302 S HN 0.403 nan 8.310 nan 0.000 0.465 303 W N -0.200 121.142 121.300 0.070 0.000 2.474 303 W HA 0.184 4.844 4.660 -0.000 0.000 0.319 303 W C 2.223 178.771 176.519 0.048 0.000 1.165 303 W CA 0.596 57.960 57.345 0.032 0.000 1.356 303 W CB -1.258 28.185 29.460 -0.030 0.000 1.172 303 W HN 0.212 nan 8.180 nan 0.000 0.478 304 Y N 1.296 121.757 120.300 0.269 0.000 2.221 304 Y HA -0.367 4.183 4.550 -0.000 0.000 0.280 304 Y C 2.188 178.148 175.900 0.100 0.000 1.225 304 Y CA 2.240 60.432 58.100 0.153 0.000 1.191 304 Y CB -0.765 37.763 38.460 0.113 0.000 0.964 304 Y HN 0.145 nan 8.280 nan 0.000 0.530 305 E N -1.402 118.928 120.200 0.217 0.000 2.016 305 E HA -0.222 4.128 4.350 -0.000 0.000 0.190 305 E C 2.153 178.784 176.600 0.052 0.000 0.985 305 E CA 1.173 57.630 56.400 0.096 0.000 0.802 305 E CB -0.299 29.423 29.700 0.036 0.000 0.762 305 E HN 0.238 nan 8.360 nan 0.000 0.448 306 M N 1.417 121.043 119.600 0.042 0.000 2.144 306 M HA -0.223 4.256 4.480 -0.000 0.000 0.260 306 M C 1.919 178.329 176.300 0.183 0.000 1.067 306 M CA 1.615 56.958 55.300 0.072 0.000 1.095 306 M CB -0.227 32.398 32.600 0.042 0.000 1.365 306 M HN 0.082 nan 8.290 nan 0.000 0.406 307 E N -0.999 119.314 120.200 0.190 0.000 2.058 307 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 307 E C 1.701 178.393 176.600 0.153 0.000 0.997 307 E CA 1.856 58.369 56.400 0.190 0.000 0.801 307 E CB -0.024 29.751 29.700 0.125 0.000 0.746 307 E HN 0.589 nan 8.360 nan 0.000 0.450 308 S N 0.778 116.543 115.700 0.109 0.000 2.402 308 S HA -0.118 4.352 4.470 -0.000 0.000 0.229 308 S C 1.804 176.391 174.600 -0.021 0.000 1.021 308 S CA 0.986 59.224 58.200 0.064 0.000 0.974 308 S CB -0.187 63.053 63.200 0.066 0.000 0.800 308 S HN 0.223 nan 8.310 nan 0.000 0.484 309 K N 0.295 120.621 120.400 -0.124 0.000 2.286 309 K HA -0.082 4.238 4.320 -0.000 0.000 0.203 309 K C 0.133 176.415 176.600 -0.531 0.000 1.045 309 K CA 1.177 57.231 56.287 -0.387 0.000 0.935 309 K CB -0.092 32.050 32.500 -0.596 0.000 0.737 309 K HN 0.354 nan 8.250 nan 0.000 0.460 310 F N 0.335 120.303 119.950 0.029 0.000 2.724 310 F HA 0.297 4.823 4.527 -0.000 0.000 0.310 310 F C 0.277 176.093 175.800 0.027 0.000 1.107 310 F CA -0.583 57.432 58.000 0.025 0.000 1.218 310 F CB 0.456 39.471 39.000 0.026 0.000 1.042 310 F HN -0.262 nan 8.300 nan 0.000 0.540 311 K N 0.000 120.488 120.400 0.147 0.000 2.780 311 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 311 K CA 0.000 56.351 56.287 0.107 0.000 0.838 311 K CB 0.000 32.547 32.500 0.078 0.000 1.064 311 K HN 0.000 nan 8.250 nan 0.000 0.543