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 2iby_1_A DATA FIRST_RESID 37 DATA SEQUENCE PTLKEVVIVS ATRTPIGSFL GSLSLLPATK LGSIAIQGAI EKAGIPKEEV DATA SEQUENCE KEAYMGNVLQ GGEGQAPTRQ AVLGAGLPIS TPCTTINKVX ASGMKAIMMA DATA SEQUENCE SQSLMCGHQD VMVAGGMESM SNVPYVMNRG STPYGGVKLE DLIVKDGLTD DATA SEQUENCE VYNKIHMGSC AENTAKKLNI ARNEQDAYAI NSYTRSKAAW EAGKFGNEVI DATA SEQUENCE PVTVTVKGQP DVVVKEDEEY KRVDFSKVPK LKTVFQKENG TVTAANASTL DATA SEQUENCE NDGAAALVLM TADAAKRLNV TPLARIVAFA DAAVEPIDFP IAPVYAASMV DATA SEQUENCE LKDVGLKKED IAMWEVNEAF SLVVLANIKM LEIDPQKVNI NGGAVSLGHP DATA SEQUENCE IGMSGARIVG HLTHALKQGE YGLASICNGG GGASAMLIQK L 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 37 P HA 0.000 nan 4.420 nan 0.000 0.216 37 P C 0.000 177.297 177.300 -0.005 0.000 1.155 37 P CA 0.000 63.102 63.100 0.003 0.000 0.800 37 P CB 0.000 31.703 31.700 0.004 0.000 0.726 38 T N 0.711 115.261 114.554 -0.008 0.000 2.913 38 T HA 0.449 4.799 4.350 0.000 0.000 0.287 38 T C 0.537 175.226 174.700 -0.018 0.000 1.008 38 T CA -0.632 61.460 62.100 -0.012 0.000 1.067 38 T CB 0.303 69.165 68.868 -0.010 0.000 0.996 38 T HN 0.239 nan 8.240 nan 0.000 0.513 39 L N 2.667 123.877 121.223 -0.022 0.000 2.499 39 L HA 0.185 4.526 4.340 0.000 0.000 0.273 39 L C 0.872 177.731 176.870 -0.019 0.000 1.195 39 L CA 0.016 54.840 54.840 -0.026 0.000 0.882 39 L CB 0.096 42.138 42.059 -0.028 0.000 1.133 39 L HN 0.501 nan 8.230 nan 0.000 0.483 40 K N 2.776 123.165 120.400 -0.018 0.000 2.154 40 K HA 0.175 4.495 4.320 0.000 0.000 0.264 40 K C -0.053 176.548 176.600 0.001 0.000 1.008 40 K CA -0.543 55.739 56.287 -0.009 0.000 0.937 40 K CB 1.038 33.532 32.500 -0.010 0.000 1.002 40 K HN 0.507 nan 8.250 nan 0.000 0.469 41 E N 2.035 122.237 120.200 0.003 0.000 2.331 41 E HA 0.143 4.493 4.350 0.000 0.000 0.272 41 E C -1.144 175.466 176.600 0.017 0.000 1.036 41 E CA -0.574 55.832 56.400 0.011 0.000 0.864 41 E CB 1.017 30.719 29.700 0.004 0.000 1.035 41 E HN 0.167 nan 8.360 nan 0.000 0.408 42 V N 5.122 125.056 119.914 0.033 0.000 2.459 42 V HA 0.341 4.461 4.120 0.000 0.000 0.295 42 V C -0.014 176.095 176.094 0.023 0.000 1.029 42 V CA -0.676 61.645 62.300 0.033 0.000 0.874 42 V CB 1.370 33.232 31.823 0.065 0.000 0.985 42 V HN 0.599 nan 8.190 nan 0.000 0.438 43 V N 2.947 122.864 119.914 0.005 0.000 2.864 43 V HA 0.682 4.802 4.120 0.000 0.000 0.314 43 V C -0.509 175.575 176.094 -0.017 0.000 1.073 43 V CA -0.913 61.383 62.300 -0.008 0.000 0.956 43 V CB 2.084 33.897 31.823 -0.017 0.000 1.023 43 V HN 0.654 nan 8.190 nan 0.000 0.435 44 I N 3.097 123.650 120.570 -0.029 0.000 2.304 44 I HA 0.307 4.477 4.170 0.000 0.000 0.291 44 I C 0.843 176.930 176.117 -0.050 0.000 1.018 44 I CA -0.326 60.949 61.300 -0.040 0.000 1.260 44 I CB 1.774 39.742 38.000 -0.053 0.000 1.390 44 I HN 0.538 nan 8.210 nan 0.000 0.475 45 V N 3.882 123.773 119.914 -0.039 0.000 2.825 45 V HA 0.035 4.155 4.120 0.000 0.000 0.246 45 V C 0.724 176.798 176.094 -0.033 0.000 1.068 45 V CA 0.774 63.054 62.300 -0.034 0.000 1.088 45 V CB -0.057 31.753 31.823 -0.022 0.000 0.733 45 V HN 0.861 nan 8.190 nan 0.000 0.468 46 S N -0.815 114.870 115.700 -0.024 0.000 2.570 46 S HA 0.855 5.325 4.470 0.000 0.000 0.270 46 S C -0.941 173.669 174.600 0.017 0.000 1.149 46 S CA -0.109 58.093 58.200 0.003 0.000 0.837 46 S CB 2.432 65.652 63.200 0.033 0.000 1.124 46 S HN 0.792 nan 8.310 nan 0.000 0.465 47 A N 1.276 124.150 122.820 0.089 0.000 2.429 47 A HA 0.809 5.130 4.320 0.000 0.000 0.289 47 A C -0.553 177.182 177.584 0.252 0.000 1.043 47 A CA -0.604 51.515 52.037 0.137 0.000 0.722 47 A CB 1.361 20.411 19.000 0.083 0.000 1.243 47 A HN 0.907 nan 8.150 nan 0.000 0.415 48 T N 1.648 116.289 114.554 0.146 0.000 2.903 48 T HA 0.838 5.188 4.350 0.000 0.000 0.299 48 T C -0.418 174.335 174.700 0.087 0.000 1.093 48 T CA -0.728 61.439 62.100 0.111 0.000 1.002 48 T CB 1.832 70.748 68.868 0.081 0.000 1.127 48 T HN 1.024 nan 8.240 nan 0.000 0.488 49 R N -0.812 119.733 120.500 0.075 0.000 2.739 49 R HA 0.738 5.078 4.340 0.000 0.000 0.271 49 R C -0.402 175.935 176.300 0.062 0.000 1.010 49 R CA -1.051 55.088 56.100 0.065 0.000 0.897 49 R CB 0.647 30.988 30.300 0.067 0.000 1.236 49 R HN 0.689 nan 8.270 nan 0.000 0.466 50 T N -0.825 113.761 114.554 0.053 0.000 2.766 50 T HA 0.352 4.703 4.350 0.000 0.000 0.295 50 T C -2.078 172.659 174.700 0.062 0.000 1.024 50 T CA -1.271 60.860 62.100 0.052 0.000 1.018 50 T CB 0.593 69.483 68.868 0.037 0.000 1.002 50 T HN 0.390 nan 8.240 nan 0.000 0.532 51 P HA 0.312 nan 4.420 nan 0.000 0.272 51 P C -0.502 176.819 177.300 0.036 0.000 1.240 51 P CA -0.436 62.701 63.100 0.062 0.000 0.791 51 P CB 0.261 31.969 31.700 0.013 0.000 0.978 52 I N 0.717 121.306 120.570 0.032 0.000 2.315 52 I HA 0.349 4.519 4.170 0.000 0.000 0.291 52 I C 1.108 177.236 176.117 0.018 0.000 1.006 52 I CA -0.019 61.299 61.300 0.030 0.000 1.265 52 I CB 0.831 38.856 38.000 0.041 0.000 1.387 52 I HN 0.307 nan 8.210 nan 0.000 0.475 53 G N 4.013 112.825 108.800 0.020 0.000 2.400 53 G HA2 0.420 4.380 3.960 0.000 0.000 0.301 53 G HA3 0.420 4.380 3.960 0.000 0.000 0.301 53 G C -0.309 174.615 174.900 0.040 0.000 1.154 53 G CA -0.327 44.780 45.100 0.012 0.000 0.852 53 G HN 0.564 nan 8.290 nan 0.000 0.511 54 S N -0.147 115.575 115.700 0.037 0.000 2.600 54 S HA 0.234 4.704 4.470 0.000 0.000 0.265 54 S C -0.093 174.581 174.600 0.124 0.000 1.325 54 S CA -0.373 57.877 58.200 0.083 0.000 1.002 54 S CB 0.705 63.941 63.200 0.061 0.000 0.921 54 S HN 0.443 nan 8.310 nan 0.000 0.554 55 F N 2.599 122.553 119.950 0.007 0.000 2.590 55 F HA 0.143 4.670 4.527 0.000 0.000 0.389 55 F C 0.964 176.765 175.800 0.002 0.000 1.049 55 F CA -0.305 57.698 58.000 0.005 0.000 1.199 55 F CB -0.822 38.187 39.000 0.014 0.000 1.058 55 F HN 0.497 nan 8.300 nan 0.000 0.556 56 L N 4.612 125.552 121.223 -0.472 0.000 4.040 56 L HA -0.291 4.049 4.340 0.000 0.000 0.410 56 L C 0.906 177.678 176.870 -0.163 0.000 1.187 56 L CA 0.461 55.074 54.840 -0.379 0.000 0.956 56 L CB -2.369 39.408 42.059 -0.470 0.000 2.022 56 L HN 0.823 nan 8.230 nan 0.000 0.897 57 G N -0.214 108.530 108.800 -0.094 0.000 3.134 57 G HA2 0.388 4.348 3.960 0.000 0.000 0.158 57 G HA3 0.388 4.348 3.960 0.000 0.000 0.158 57 G C 1.016 175.886 174.900 -0.050 0.000 1.334 57 G CA 0.437 45.505 45.100 -0.053 0.000 1.001 57 G HN 0.292 nan 8.290 nan 0.000 0.600 58 S N -0.709 114.967 115.700 -0.041 0.000 2.419 58 S HA 0.008 4.478 4.470 0.000 0.000 0.233 58 S C 1.743 176.323 174.600 -0.034 0.000 1.016 58 S CA 1.025 59.200 58.200 -0.041 0.000 0.974 58 S CB -0.231 62.941 63.200 -0.047 0.000 0.786 58 S HN 0.268 nan 8.310 nan 0.000 0.492 59 L N 1.823 123.029 121.223 -0.028 0.000 2.857 59 L HA 0.282 4.623 4.340 0.000 0.000 0.249 59 L C 2.007 178.862 176.870 -0.026 0.000 1.172 59 L CA 0.363 55.191 54.840 -0.020 0.000 0.980 59 L CB 0.021 42.076 42.059 -0.008 0.000 1.299 59 L HN 0.397 nan 8.230 nan 0.000 0.535 60 S N -0.276 115.398 115.700 -0.043 0.000 2.474 60 S HA -0.069 4.401 4.470 0.000 0.000 0.235 60 S C 1.675 176.243 174.600 -0.052 0.000 0.997 60 S CA 0.657 58.819 58.200 -0.063 0.000 0.949 60 S CB -0.265 62.869 63.200 -0.109 0.000 0.766 60 S HN 0.459 nan 8.310 nan 0.000 0.517 61 L N 0.347 121.546 121.223 -0.040 0.000 2.478 61 L HA 0.270 4.611 4.340 0.000 0.000 0.223 61 L C 0.290 177.147 176.870 -0.021 0.000 1.140 61 L CA 0.333 55.154 54.840 -0.031 0.000 0.842 61 L CB -0.286 41.757 42.059 -0.027 0.000 0.953 61 L HN 0.284 nan 8.230 nan 0.000 0.452 62 L N 1.388 122.600 121.223 -0.018 0.000 2.282 62 L HA 0.372 4.713 4.340 0.000 0.000 0.288 62 L C -2.082 174.783 176.870 -0.008 0.000 1.033 62 L CA -2.053 52.781 54.840 -0.010 0.000 0.807 62 L CB 0.881 42.937 42.059 -0.006 0.000 1.209 62 L HN -0.208 nan 8.230 nan 0.000 0.423 63 P HA 0.043 nan 4.420 nan 0.000 0.272 63 P C 0.338 177.638 177.300 0.000 0.000 1.230 63 P CA -0.289 62.808 63.100 -0.004 0.000 0.788 63 P CB 1.160 32.858 31.700 -0.002 0.000 0.949 64 A N 2.522 125.343 122.820 0.001 0.000 1.917 64 A HA -0.216 4.104 4.320 0.000 0.000 0.219 64 A C 2.081 179.669 177.584 0.006 0.000 1.182 64 A CA 2.838 54.877 52.037 0.003 0.000 0.633 64 A CB -2.145 16.855 19.000 0.000 0.000 0.819 64 A HN 0.698 nan 8.150 nan 0.000 0.448 65 T N -2.150 112.407 114.554 0.005 0.000 2.833 65 T HA -0.144 4.206 4.350 0.000 0.000 0.269 65 T C 1.796 176.501 174.700 0.009 0.000 1.054 65 T CA 1.723 63.828 62.100 0.008 0.000 1.135 65 T CB -0.169 68.703 68.868 0.007 0.000 0.869 65 T HN 0.407 nan 8.240 nan 0.000 0.466 66 K N 1.420 121.824 120.400 0.007 0.000 2.062 66 K HA 0.207 4.527 4.320 0.000 0.000 0.205 66 K C 2.199 178.805 176.600 0.010 0.000 1.051 66 K CA 0.935 57.226 56.287 0.007 0.000 0.941 66 K CB -0.850 31.652 32.500 0.004 0.000 0.719 66 K HN 0.437 nan 8.250 nan 0.000 0.440 67 L N -0.118 121.111 121.223 0.010 0.000 2.042 67 L HA -0.130 4.210 4.340 0.000 0.000 0.210 67 L C 2.441 179.322 176.870 0.018 0.000 1.076 67 L CA 1.575 56.423 54.840 0.014 0.000 0.749 67 L CB -1.098 40.969 42.059 0.014 0.000 0.893 67 L HN 0.465 nan 8.230 nan 0.000 0.432 68 G N -0.716 108.095 108.800 0.017 0.000 2.446 68 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 68 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 68 G C 1.731 176.643 174.900 0.019 0.000 1.168 68 G CA 1.030 46.141 45.100 0.020 0.000 0.771 68 G HN 0.360 nan 8.290 nan 0.000 0.551 69 S N 0.528 116.237 115.700 0.016 0.000 2.359 69 S HA -0.093 4.377 4.470 0.000 0.000 0.224 69 S C 2.289 176.899 174.600 0.017 0.000 1.035 69 S CA 1.128 59.337 58.200 0.015 0.000 1.018 69 S CB -0.261 62.947 63.200 0.012 0.000 0.876 69 S HN 0.397 nan 8.310 nan 0.000 0.448 70 I N 1.596 122.177 120.570 0.018 0.000 2.163 70 I HA -0.253 3.917 4.170 0.000 0.000 0.243 70 I C 2.725 178.857 176.117 0.026 0.000 1.085 70 I CA 1.234 62.546 61.300 0.021 0.000 1.347 70 I CB -0.550 37.463 38.000 0.021 0.000 1.044 70 I HN 0.280 nan 8.210 nan 0.000 0.408 71 A N 0.921 123.758 122.820 0.028 0.000 1.902 71 A HA -0.177 4.144 4.320 0.000 0.000 0.217 71 A C 2.304 179.907 177.584 0.031 0.000 1.181 71 A CA 1.558 53.616 52.037 0.034 0.000 0.623 71 A CB -0.816 18.205 19.000 0.036 0.000 0.818 71 A HN 0.382 nan 8.150 nan 0.000 0.443 72 I N -0.802 119.783 120.570 0.025 0.000 2.202 72 I HA -0.300 3.870 4.170 0.000 0.000 0.242 72 I C 2.824 178.952 176.117 0.019 0.000 1.091 72 I CA 1.820 63.132 61.300 0.020 0.000 1.368 72 I CB -0.377 37.633 38.000 0.016 0.000 1.058 72 I HN 0.545 nan 8.210 nan 0.000 0.410 73 Q N 1.009 120.820 119.800 0.018 0.000 2.096 73 Q HA -0.202 4.139 4.340 0.000 0.000 0.204 73 Q C 2.192 178.205 176.000 0.021 0.000 0.982 73 Q CA 2.185 57.998 55.803 0.017 0.000 0.850 73 Q CB -0.368 28.380 28.738 0.016 0.000 0.901 73 Q HN 0.546 nan 8.270 nan 0.000 0.422 74 G N 0.067 108.883 108.800 0.027 0.000 2.418 74 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 74 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 74 G C 1.464 176.385 174.900 0.036 0.000 1.158 74 G CA 0.836 45.955 45.100 0.032 0.000 0.771 74 G HN 0.518 nan 8.290 nan 0.000 0.545 75 A N 0.660 123.503 122.820 0.037 0.000 1.902 75 A HA 0.064 4.384 4.320 0.000 0.000 0.217 75 A C 2.396 179.997 177.584 0.027 0.000 1.181 75 A CA 1.250 53.310 52.037 0.039 0.000 0.623 75 A CB -0.336 18.685 19.000 0.036 0.000 0.818 75 A HN 0.378 nan 8.150 nan 0.000 0.443 76 I N -0.563 120.019 120.570 0.019 0.000 2.226 76 I HA -0.253 3.917 4.170 0.000 0.000 0.245 76 I C 2.517 178.642 176.117 0.015 0.000 1.100 76 I CA 1.549 62.856 61.300 0.012 0.000 1.374 76 I CB -0.377 37.628 38.000 0.008 0.000 1.057 76 I HN 0.419 nan 8.210 nan 0.000 0.413 77 E N 0.744 120.954 120.200 0.018 0.000 2.051 77 E HA -0.215 4.135 4.350 0.000 0.000 0.192 77 E C 2.150 178.763 176.600 0.022 0.000 0.991 77 E CA 1.007 57.418 56.400 0.018 0.000 0.799 77 E CB 0.036 29.748 29.700 0.020 0.000 0.748 77 E HN 0.321 nan 8.360 nan 0.000 0.449 78 K N 0.258 120.676 120.400 0.030 0.000 2.147 78 K HA -0.084 4.237 4.320 0.000 0.000 0.205 78 K C 2.028 178.646 176.600 0.029 0.000 1.049 78 K CA 1.000 57.309 56.287 0.037 0.000 0.936 78 K CB -0.166 32.369 32.500 0.060 0.000 0.722 78 K HN 0.076 nan 8.250 nan 0.000 0.446 79 A N 0.550 123.383 122.820 0.022 0.000 2.066 79 A HA 0.080 4.401 4.320 0.000 0.000 0.218 79 A C 1.473 179.061 177.584 0.007 0.000 1.157 79 A CA 1.326 53.370 52.037 0.011 0.000 0.670 79 A CB -0.462 18.541 19.000 0.005 0.000 0.804 79 A HN 0.409 nan 8.150 nan 0.000 0.453 80 G N -0.542 108.264 108.800 0.009 0.000 2.198 80 G HA2 -0.218 3.742 3.960 0.000 0.000 0.257 80 G HA3 -0.218 3.742 3.960 0.000 0.000 0.257 80 G C 0.094 174.996 174.900 0.003 0.000 1.042 80 G CA 0.474 45.577 45.100 0.006 0.000 0.791 80 G HN 1.452 nan 8.290 nan 0.000 0.502 81 I N -2.950 117.621 120.570 0.002 0.000 2.846 81 I HA 0.836 5.006 4.170 0.000 0.000 0.307 81 I C -2.259 173.858 176.117 0.001 0.000 1.053 81 I CA -3.350 57.950 61.300 -0.000 0.000 1.050 81 I CB 1.757 39.755 38.000 -0.003 0.000 1.239 81 I HN -0.127 nan 8.210 nan 0.000 0.439 82 P HA 0.213 nan 4.420 nan 0.000 0.268 82 P C -0.198 177.101 177.300 -0.001 0.000 1.205 82 P CA -0.337 62.763 63.100 0.000 0.000 0.771 82 P CB 0.699 32.398 31.700 -0.001 0.000 0.858 83 K N 1.255 121.655 120.400 0.000 0.000 2.152 83 K HA -0.187 4.133 4.320 0.000 0.000 0.206 83 K C 1.359 177.957 176.600 -0.003 0.000 1.048 83 K CA 1.493 57.779 56.287 -0.001 0.000 0.933 83 K CB -0.103 32.398 32.500 0.001 0.000 0.721 83 K HN 0.448 nan 8.250 nan 0.000 0.447 84 E N 0.840 121.038 120.200 -0.003 0.000 2.333 84 E HA -0.141 4.209 4.350 0.000 0.000 0.198 84 E C 1.504 178.100 176.600 -0.006 0.000 1.007 84 E CA 0.754 57.152 56.400 -0.004 0.000 0.845 84 E CB 0.019 29.718 29.700 -0.002 0.000 0.766 84 E HN 0.199 nan 8.360 nan 0.000 0.507 85 E N 0.019 120.215 120.200 -0.007 0.000 2.274 85 E HA -0.026 4.324 4.350 0.000 0.000 0.194 85 E C 0.083 176.674 176.600 -0.014 0.000 0.996 85 E CA 0.219 56.613 56.400 -0.009 0.000 0.840 85 E CB 0.173 29.868 29.700 -0.008 0.000 0.772 85 E HN 0.070 nan 8.360 nan 0.000 0.491 86 V N 3.234 123.138 119.914 -0.016 0.000 2.479 86 V HA -0.028 4.092 4.120 0.000 0.000 0.281 86 V C 1.325 177.402 176.094 -0.028 0.000 1.031 86 V CA 0.284 62.569 62.300 -0.026 0.000 1.038 86 V CB 0.999 32.807 31.823 -0.024 0.000 0.981 86 V HN 0.005 nan 8.190 nan 0.000 0.478 87 K N 3.227 123.604 120.400 -0.039 0.000 2.284 87 K HA 0.241 4.561 4.320 0.000 0.000 0.198 87 K C 0.589 177.161 176.600 -0.047 0.000 1.048 87 K CA 0.475 56.741 56.287 -0.035 0.000 0.987 87 K CB 0.599 33.081 32.500 -0.031 0.000 0.800 87 K HN 0.816 nan 8.250 nan 0.000 0.486 88 E N -1.177 118.975 120.200 -0.081 0.000 2.388 88 E HA 0.525 4.875 4.350 0.000 0.000 0.280 88 E C -2.004 174.497 176.600 -0.166 0.000 1.019 88 E CA -0.552 55.783 56.400 -0.108 0.000 0.806 88 E CB 1.889 31.503 29.700 -0.143 0.000 1.246 88 E HN 0.007 nan 8.360 nan 0.000 0.443 89 A N 2.321 125.067 122.820 -0.125 0.000 2.449 89 A HA 0.717 5.038 4.320 0.000 0.000 0.302 89 A C -2.015 175.601 177.584 0.053 0.000 1.048 89 A CA -0.506 51.478 52.037 -0.088 0.000 0.708 89 A CB 0.942 19.938 19.000 -0.008 0.000 1.274 89 A HN 0.421 nan 8.150 nan 0.000 0.410 90 Y N 1.645 121.942 120.300 -0.005 0.000 2.361 90 Y HA 0.657 5.207 4.550 0.000 0.000 0.337 90 Y C -0.134 175.760 175.900 -0.010 0.000 0.965 90 Y CA -1.845 56.250 58.100 -0.008 0.000 1.091 90 Y CB 1.948 40.399 38.460 -0.015 0.000 1.182 90 Y HN 0.514 nan 8.280 nan 0.000 0.450 91 M N 2.368 122.056 119.600 0.148 0.000 2.321 91 M HA 0.439 4.919 4.480 0.000 0.000 0.315 91 M C 0.430 176.755 176.300 0.041 0.000 1.052 91 M CA -0.824 54.522 55.300 0.076 0.000 0.936 91 M CB 1.841 34.472 32.600 0.052 0.000 1.639 91 M HN 0.796 nan 8.290 nan 0.000 0.433 92 G N 2.359 111.176 108.800 0.028 0.000 2.398 92 G HA2 0.297 4.257 3.960 0.000 0.000 0.246 92 G HA3 0.297 4.257 3.960 0.000 0.000 0.246 92 G C -0.280 174.620 174.900 -0.001 0.000 1.289 92 G CA -0.263 44.840 45.100 0.005 0.000 0.869 92 G HN 0.875 nan 8.290 nan 0.000 0.543 93 N N 1.716 120.407 118.700 -0.014 0.000 2.839 93 N HA 0.068 4.809 4.740 0.000 0.000 0.258 93 N C 0.306 175.797 175.510 -0.032 0.000 1.150 93 N CA -0.710 52.328 53.050 -0.019 0.000 0.957 93 N CB 1.540 40.021 38.487 -0.010 0.000 1.560 93 N HN 0.132 nan 8.380 nan 0.000 0.588 94 V N 3.067 122.954 119.914 -0.045 0.000 2.599 94 V HA 0.105 4.225 4.120 0.000 0.000 0.245 94 V C 0.858 176.921 176.094 -0.053 0.000 1.046 94 V CA 0.893 63.160 62.300 -0.055 0.000 1.065 94 V CB -0.050 31.725 31.823 -0.079 0.000 0.703 94 V HN 0.602 nan 8.190 nan 0.000 0.464 95 L N 0.873 122.066 121.223 -0.051 0.000 2.371 95 L HA 0.350 4.690 4.340 0.000 0.000 0.262 95 L C 0.803 177.652 176.870 -0.035 0.000 1.054 95 L CA 0.081 54.892 54.840 -0.048 0.000 0.924 95 L CB 0.941 42.966 42.059 -0.056 0.000 1.295 95 L HN 0.214 nan 8.230 nan 0.000 0.441 96 Q N 1.271 121.054 119.800 -0.029 0.000 2.392 96 Q HA 0.117 4.457 4.340 0.000 0.000 0.203 96 Q C 1.290 177.280 176.000 -0.017 0.000 0.917 96 Q CA -0.123 55.668 55.803 -0.020 0.000 0.939 96 Q CB 0.613 29.340 28.738 -0.018 0.000 1.063 96 Q HN 0.735 nan 8.270 nan 0.000 0.516 97 G N 0.171 108.959 108.800 -0.020 0.000 2.254 97 G HA2 0.275 4.235 3.960 0.000 0.000 0.253 97 G HA3 0.275 4.235 3.960 0.000 0.000 0.253 97 G C 0.868 175.761 174.900 -0.011 0.000 1.246 97 G CA 0.329 45.420 45.100 -0.015 0.000 0.946 97 G HN 0.352 nan 8.290 nan 0.000 0.474 98 G N 2.021 110.819 108.800 -0.004 0.000 2.179 98 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 98 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 98 G C 0.854 175.754 174.900 -0.001 0.000 0.977 98 G CA 0.591 45.691 45.100 -0.000 0.000 0.641 98 G HN 0.691 nan 8.290 nan 0.000 0.533 99 E N 0.364 120.562 120.200 -0.004 0.000 2.482 99 E HA 0.381 4.731 4.350 0.000 0.000 0.196 99 E C 1.573 178.173 176.600 -0.000 0.000 1.047 99 E CA 0.437 56.835 56.400 -0.003 0.000 0.869 99 E CB 0.062 29.759 29.700 -0.004 0.000 0.836 99 E HN 1.588 nan 8.360 nan 0.000 0.520 100 G N 1.708 110.508 108.800 0.000 0.000 2.756 100 G HA2 -0.294 3.666 3.960 0.000 0.000 0.678 100 G HA3 -0.294 3.666 3.960 0.000 0.000 0.678 100 G C -0.648 174.253 174.900 0.002 0.000 1.349 100 G CA -0.592 44.509 45.100 0.002 0.000 0.847 100 G HN 0.210 nan 8.290 nan 0.000 0.548 101 Q N 0.139 119.941 119.800 0.003 0.000 2.337 101 Q HA 0.474 4.814 4.340 0.000 0.000 0.270 101 Q C 1.011 177.014 176.000 0.005 0.000 1.002 101 Q CA 0.869 56.674 55.803 0.003 0.000 0.888 101 Q CB 0.305 29.045 28.738 0.004 0.000 1.222 101 Q HN 2.509 nan 8.270 nan 0.000 0.400 102 A N 4.497 127.320 122.820 0.005 0.000 2.303 102 A HA -0.124 4.196 4.320 0.000 0.000 0.286 102 A C -2.002 175.588 177.584 0.010 0.000 1.429 102 A CA 0.158 52.200 52.037 0.008 0.000 0.738 102 A CB -1.324 17.683 19.000 0.011 0.000 1.149 102 A HN 0.822 nan 8.150 nan 0.000 0.364 103 P HA -0.168 nan 4.420 nan 0.000 0.216 103 P C 1.784 179.094 177.300 0.016 0.000 1.153 103 P CA 2.086 65.191 63.100 0.009 0.000 0.858 103 P CB -0.039 31.664 31.700 0.004 0.000 0.789 104 T N -0.778 113.790 114.554 0.023 0.000 2.746 104 T HA -0.165 4.186 4.350 0.000 0.000 0.267 104 T C 1.908 176.627 174.700 0.032 0.000 1.039 104 T CA 1.444 63.565 62.100 0.034 0.000 1.142 104 T CB -0.493 68.408 68.868 0.055 0.000 0.866 104 T HN 0.019 nan 8.240 nan 0.000 0.444 105 R N 1.392 121.909 120.500 0.028 0.000 2.091 105 R HA -0.059 4.281 4.340 0.000 0.000 0.238 105 R C 2.405 178.716 176.300 0.017 0.000 1.136 105 R CA 1.622 57.736 56.100 0.023 0.000 0.959 105 R CB -0.459 29.853 30.300 0.021 0.000 0.856 105 R HN 0.487 nan 8.270 nan 0.000 0.437 106 Q N -0.760 119.048 119.800 0.015 0.000 2.084 106 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 106 Q C 2.127 178.134 176.000 0.012 0.000 0.978 106 Q CA 1.666 57.475 55.803 0.011 0.000 0.844 106 Q CB -0.226 28.517 28.738 0.009 0.000 0.898 106 Q HN 0.476 nan 8.270 nan 0.000 0.426 107 A N 0.331 123.160 122.820 0.015 0.000 1.902 107 A HA -0.141 4.179 4.320 0.000 0.000 0.217 107 A C 2.325 179.918 177.584 0.015 0.000 1.181 107 A CA 1.380 53.426 52.037 0.015 0.000 0.623 107 A CB -0.655 18.356 19.000 0.019 0.000 0.818 107 A HN 0.210 nan 8.150 nan 0.000 0.443 108 V N 0.058 119.981 119.914 0.016 0.000 2.323 108 V HA -0.202 3.918 4.120 0.000 0.000 0.244 108 V C 2.553 178.654 176.094 0.010 0.000 1.041 108 V CA 1.805 64.113 62.300 0.013 0.000 1.025 108 V CB -0.664 31.168 31.823 0.015 0.000 0.656 108 V HN 0.561 nan 8.190 nan 0.000 0.451 109 L N 0.379 121.608 121.223 0.011 0.000 2.083 109 L HA -0.072 4.268 4.340 0.000 0.000 0.209 109 L C 2.574 179.449 176.870 0.008 0.000 1.083 109 L CA 1.647 56.492 54.840 0.009 0.000 0.752 109 L CB -1.120 40.944 42.059 0.008 0.000 0.899 109 L HN 0.494 nan 8.230 nan 0.000 0.433 110 G N -0.449 108.357 108.800 0.009 0.000 2.471 110 G HA2 -0.137 3.823 3.960 0.000 0.000 0.219 110 G HA3 -0.137 3.823 3.960 0.000 0.000 0.219 110 G C 1.473 176.378 174.900 0.009 0.000 1.125 110 G CA 0.669 45.774 45.100 0.008 0.000 0.775 110 G HN 0.461 nan 8.290 nan 0.000 0.548 111 A N -0.270 122.556 122.820 0.009 0.000 2.275 111 A HA 0.495 4.815 4.320 0.000 0.000 0.212 111 A C 1.906 179.495 177.584 0.008 0.000 1.201 111 A CA 1.086 53.129 52.037 0.010 0.000 0.843 111 A CB -0.413 18.593 19.000 0.011 0.000 0.873 111 A HN 1.474 nan 8.150 nan 0.000 0.492 112 G N -1.035 107.770 108.800 0.007 0.000 2.176 112 G HA2 -0.201 3.759 3.960 0.000 0.000 0.252 112 G HA3 -0.201 3.759 3.960 0.000 0.000 0.252 112 G C -0.038 174.864 174.900 0.005 0.000 1.024 112 G CA 0.384 45.487 45.100 0.006 0.000 0.755 112 G HN 0.357 nan 8.290 nan 0.000 0.507 113 L N 0.537 121.762 121.223 0.005 0.000 2.466 113 L HA 0.513 4.854 4.340 0.000 0.000 0.257 113 L C -1.384 175.488 176.870 0.003 0.000 1.189 113 L CA -1.625 53.216 54.840 0.003 0.000 0.813 113 L CB 0.122 42.182 42.059 0.001 0.000 1.118 113 L HN -0.070 nan 8.230 nan 0.000 0.471 114 P HA 0.026 nan 4.420 nan 0.000 0.267 114 P C 0.623 177.925 177.300 0.003 0.000 1.200 114 P CA -0.168 62.932 63.100 0.001 0.000 0.772 114 P CB 0.318 32.018 31.700 -0.000 0.000 0.855 115 I N 0.377 120.949 120.570 0.003 0.000 2.700 115 I HA -0.175 3.995 4.170 0.000 0.000 0.261 115 I C 1.491 177.611 176.117 0.005 0.000 1.219 115 I CA 1.525 62.828 61.300 0.005 0.000 1.463 115 I CB -1.719 36.283 38.000 0.004 0.000 1.092 115 I HN 0.205 nan 8.210 nan 0.000 0.452 116 S N -0.869 114.833 115.700 0.003 0.000 2.603 116 S HA 0.059 4.529 4.470 0.000 0.000 0.229 116 S C 0.942 175.544 174.600 0.003 0.000 0.972 116 S CA 0.066 58.268 58.200 0.003 0.000 0.935 116 S CB -1.416 61.784 63.200 0.001 0.000 0.769 116 S HN 0.491 nan 8.310 nan 0.000 0.536 117 T N 5.147 119.703 114.554 0.003 0.000 2.727 117 T HA 0.397 4.747 4.350 0.000 0.000 0.295 117 T C -2.591 172.115 174.700 0.010 0.000 0.915 117 T CA -1.108 60.992 62.100 0.001 0.000 1.066 117 T CB 0.848 69.715 68.868 -0.002 0.000 0.891 117 T HN 0.233 nan 8.240 nan 0.000 0.516 118 P HA 0.418 nan 4.420 nan 0.000 0.274 118 P C -0.803 176.529 177.300 0.052 0.000 1.231 118 P CA -0.541 62.579 63.100 0.033 0.000 0.790 118 P CB 0.519 32.243 31.700 0.040 0.000 0.951 119 C N 0.987 120.333 119.300 0.077 0.000 2.888 119 C HA 0.715 5.175 4.460 0.000 0.000 0.308 119 C C -0.458 174.610 174.990 0.130 0.000 1.213 119 C CA -0.131 58.951 59.018 0.107 0.000 1.461 119 C CB 1.883 29.662 27.740 0.065 0.000 1.934 119 C HN 0.510 nan 8.230 nan 0.000 0.474 120 T N 1.677 116.344 114.554 0.188 0.000 2.952 120 T HA 0.549 4.899 4.350 0.000 0.000 0.305 120 T C -0.652 174.075 174.700 0.045 0.000 1.064 120 T CA -0.302 61.847 62.100 0.082 0.000 1.008 120 T CB 1.855 70.716 68.868 -0.011 0.000 1.078 120 T HN 0.656 nan 8.240 nan 0.000 0.459 121 T N 3.648 118.197 114.554 -0.008 0.000 2.824 121 T HA 0.615 4.966 4.350 0.000 0.000 0.280 121 T C -0.373 174.294 174.700 -0.054 0.000 0.995 121 T CA -0.700 61.392 62.100 -0.013 0.000 1.009 121 T CB 0.534 69.399 68.868 -0.005 0.000 0.955 121 T HN 0.306 nan 8.240 nan 0.000 0.452 122 I N 3.568 124.107 120.570 -0.051 0.000 2.474 122 I HA 0.454 4.624 4.170 0.000 0.000 0.294 122 I C -0.132 175.956 176.117 -0.048 0.000 1.005 122 I CA -0.970 60.285 61.300 -0.075 0.000 1.113 122 I CB 1.757 39.706 38.000 -0.086 0.000 1.289 122 I HN 0.562 nan 8.210 nan 0.000 0.436 123 N N 5.323 123.994 118.700 -0.049 0.000 2.617 123 N HA 0.212 4.953 4.740 0.000 0.000 0.263 123 N C -0.599 174.891 175.510 -0.034 0.000 1.074 123 N CA -0.239 52.788 53.050 -0.039 0.000 0.841 123 N CB 1.152 39.616 38.487 -0.037 0.000 1.221 123 N HN 0.584 nan 8.380 nan 0.000 0.529 124 K N 3.895 124.277 120.400 -0.029 0.000 3.010 124 K HA 0.251 4.571 4.320 0.000 0.000 0.211 124 K C -0.446 176.139 176.600 -0.026 0.000 1.146 124 K CA -0.420 55.855 56.287 -0.020 0.000 1.070 124 K CB -0.067 32.427 32.500 -0.010 0.000 0.908 124 K HN 0.359 nan 8.250 nan 0.000 0.463 128 S N 0.402 116.104 115.700 0.004 0.000 2.365 128 S HA -0.122 4.348 4.470 0.000 0.000 0.225 128 S C 2.040 176.642 174.600 0.002 0.000 1.039 128 S CA 2.122 60.318 58.200 -0.006 0.000 1.033 128 S CB -0.417 62.773 63.200 -0.016 0.000 0.887 128 S HN 1.041 nan 8.310 nan 0.000 0.447 129 G N 0.782 109.591 108.800 0.015 0.000 2.422 129 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 129 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 129 G C 1.362 176.270 174.900 0.013 0.000 1.140 129 G CA 0.796 45.909 45.100 0.021 0.000 0.775 129 G HN 0.452 nan 8.290 nan 0.000 0.545 130 M N -0.324 119.282 119.600 0.010 0.000 2.236 130 M HA 0.157 4.637 4.480 0.000 0.000 0.266 130 M C 2.438 178.709 176.300 -0.048 0.000 1.070 130 M CA 1.414 56.708 55.300 -0.010 0.000 1.137 130 M CB 0.082 32.689 32.600 0.011 0.000 1.378 130 M HN 0.150 nan 8.290 nan 0.000 0.426 131 K N 0.932 121.314 120.400 -0.031 0.000 2.147 131 K HA -0.006 4.315 4.320 0.000 0.000 0.205 131 K C 1.670 178.239 176.600 -0.052 0.000 1.049 131 K CA 1.678 57.936 56.287 -0.049 0.000 0.936 131 K CB -0.551 31.933 32.500 -0.026 0.000 0.722 131 K HN 0.403 nan 8.250 nan 0.000 0.446 132 A N 0.744 123.555 122.820 -0.015 0.000 1.883 132 A HA -0.142 4.178 4.320 0.000 0.000 0.217 132 A C 2.218 179.843 177.584 0.069 0.000 1.186 132 A CA 1.889 53.959 52.037 0.056 0.000 0.624 132 A CB -0.713 18.334 19.000 0.077 0.000 0.822 132 A HN 0.344 nan 8.150 nan 0.000 0.444 133 I N -0.927 119.629 120.570 -0.024 0.000 2.226 133 I HA -0.311 3.859 4.170 0.000 0.000 0.245 133 I C 2.728 178.706 176.117 -0.232 0.000 1.100 133 I CA 1.617 62.864 61.300 -0.088 0.000 1.374 133 I CB -0.367 37.578 38.000 -0.093 0.000 1.057 133 I HN 0.333 nan 8.210 nan 0.000 0.413 134 M N -0.318 119.056 119.600 -0.377 0.000 2.086 134 M HA -0.239 4.241 4.480 0.000 0.000 0.261 134 M C 2.431 178.496 176.300 -0.391 0.000 1.067 134 M CA 2.064 56.873 55.300 -0.818 0.000 1.116 134 M CB -0.350 31.855 32.600 -0.658 0.000 1.348 134 M HN 0.189 nan 8.290 nan 0.000 0.407 135 M N -0.488 119.056 119.600 -0.095 0.000 2.175 135 M HA -0.097 4.383 4.480 0.000 0.000 0.264 135 M C 2.441 178.906 176.300 0.276 0.000 1.063 135 M CA 1.475 56.833 55.300 0.096 0.000 1.119 135 M CB -0.522 32.099 32.600 0.035 0.000 1.377 135 M HN 0.366 nan 8.290 nan 0.000 0.415 136 A N -0.103 122.870 122.820 0.255 0.000 1.902 136 A HA -0.155 4.165 4.320 0.000 0.000 0.217 136 A C 2.288 179.871 177.584 -0.002 0.000 1.181 136 A CA 2.185 54.235 52.037 0.021 0.000 0.623 136 A CB -0.866 18.073 19.000 -0.103 0.000 0.818 136 A HN 0.437 nan 8.150 nan 0.000 0.443 137 S N -0.318 115.367 115.700 -0.025 0.000 2.383 137 S HA -0.232 4.238 4.470 0.000 0.000 0.229 137 S C 2.087 176.766 174.600 0.131 0.000 1.030 137 S CA 1.680 59.901 58.200 0.036 0.000 1.002 137 S CB -0.334 62.874 63.200 0.013 0.000 0.829 137 S HN 0.712 nan 8.310 nan 0.000 0.467 138 Q N 0.487 120.387 119.800 0.166 0.000 2.079 138 Q HA -0.065 4.275 4.340 0.000 0.000 0.200 138 Q C 2.483 178.532 176.000 0.083 0.000 0.974 138 Q CA 1.418 57.326 55.803 0.175 0.000 0.840 138 Q CB -0.294 28.563 28.738 0.198 0.000 0.898 138 Q HN 0.505 nan 8.270 nan 0.000 0.430 139 S N 0.516 116.276 115.700 0.099 0.000 2.368 139 S HA -0.131 4.339 4.470 0.000 0.000 0.225 139 S C 1.903 176.505 174.600 0.003 0.000 1.030 139 S CA 0.948 59.195 58.200 0.079 0.000 0.999 139 S CB -0.179 63.091 63.200 0.117 0.000 0.844 139 S HN 0.290 nan 8.310 nan 0.000 0.459 140 L N 0.630 121.856 121.223 0.005 0.000 2.046 140 L HA -0.084 4.256 4.340 0.000 0.000 0.208 140 L C 2.768 179.626 176.870 -0.019 0.000 1.077 140 L CA 1.484 56.319 54.840 -0.007 0.000 0.747 140 L CB -0.495 41.562 42.059 -0.003 0.000 0.896 140 L HN 0.374 nan 8.230 nan 0.000 0.432 141 M N -1.338 118.261 119.600 -0.003 0.000 2.202 141 M HA -0.240 4.240 4.480 0.000 0.000 0.262 141 M C 2.197 178.449 176.300 -0.080 0.000 1.063 141 M CA 1.351 56.642 55.300 -0.015 0.000 1.097 141 M CB -0.601 32.015 32.600 0.025 0.000 1.382 141 M HN 0.354 nan 8.290 nan 0.000 0.413 142 C N 0.301 119.498 119.300 -0.172 0.000 2.522 142 C HA 0.170 4.630 4.460 0.000 0.000 0.271 142 C C 1.783 176.580 174.990 -0.321 0.000 1.425 142 C CA 0.567 59.368 59.018 -0.361 0.000 1.751 142 C CB -1.589 25.654 27.740 -0.828 0.000 1.775 142 C HN 0.866 nan 8.230 nan 0.000 0.557 143 G N -0.035 108.677 108.800 -0.146 0.000 2.160 143 G HA2 -0.293 3.667 3.960 0.000 0.000 0.251 143 G HA3 -0.293 3.667 3.960 0.000 0.000 0.251 143 G C 0.327 175.276 174.900 0.081 0.000 1.008 143 G CA 0.759 45.843 45.100 -0.028 0.000 0.724 143 G HN 0.750 nan 8.290 nan 0.000 0.514 144 H N -0.821 118.258 119.070 0.015 0.000 2.512 144 H HA 0.166 4.722 4.556 0.000 0.000 0.279 144 H C 1.169 176.497 175.328 0.000 0.000 0.999 144 H CA 0.985 57.041 56.048 0.013 0.000 1.283 144 H CB 0.313 30.091 29.762 0.027 0.000 1.421 144 H HN 0.395 nan 8.280 nan 0.000 0.554 145 Q N 0.182 120.043 119.800 0.103 0.000 2.462 145 Q HA 0.057 4.397 4.340 0.000 0.000 0.285 145 Q C -0.437 175.570 176.000 0.011 0.000 1.035 145 Q CA -0.310 55.514 55.803 0.035 0.000 0.799 145 Q CB 2.086 30.820 28.738 -0.006 0.000 1.452 145 Q HN 0.336 nan 8.270 nan 0.000 0.404 146 D N -1.302 119.097 120.400 -0.001 0.000 2.423 146 D HA 0.127 4.767 4.640 0.000 0.000 0.212 146 D C 0.196 176.485 176.300 -0.018 0.000 1.060 146 D CA 0.294 54.290 54.000 -0.007 0.000 0.872 146 D CB 0.871 41.669 40.800 -0.002 0.000 1.012 146 D HN 0.130 nan 8.370 nan 0.000 0.503 147 V N 1.032 120.930 119.914 -0.027 0.000 2.623 147 V HA 0.490 4.610 4.120 0.000 0.000 0.304 147 V C -0.560 175.499 176.094 -0.058 0.000 1.054 147 V CA -0.565 61.714 62.300 -0.036 0.000 0.882 147 V CB 1.880 33.687 31.823 -0.027 0.000 1.002 147 V HN 0.063 nan 8.190 nan 0.000 0.424 148 M N 3.975 123.530 119.600 -0.075 0.000 2.658 148 M HA 0.731 5.211 4.480 0.000 0.000 0.295 148 M C -0.900 175.346 176.300 -0.090 0.000 1.248 148 M CA -1.058 54.173 55.300 -0.115 0.000 0.843 148 M CB 2.750 35.231 32.600 -0.197 0.000 1.749 148 M HN 0.541 nan 8.290 nan 0.000 0.464 149 V N -0.427 119.430 119.914 -0.095 0.000 2.483 149 V HA 1.038 5.158 4.120 0.000 0.000 0.295 149 V C -0.716 175.341 176.094 -0.061 0.000 1.035 149 V CA -0.502 61.764 62.300 -0.058 0.000 0.896 149 V CB 1.094 32.900 31.823 -0.029 0.000 0.986 149 V HN 0.937 nan 8.190 nan 0.000 0.447 150 A N 2.699 125.503 122.820 -0.027 0.000 2.515 150 A HA 1.077 5.398 4.320 0.000 0.000 0.298 150 A C 0.061 177.658 177.584 0.022 0.000 1.059 150 A CA 0.043 52.086 52.037 0.009 0.000 0.698 150 A CB 1.747 20.749 19.000 0.004 0.000 1.289 150 A HN 2.192 nan 8.150 nan 0.000 0.404 151 G N -0.562 108.262 108.800 0.040 0.000 2.435 151 G HA2 0.758 4.718 3.960 0.000 0.000 0.228 151 G HA3 0.758 4.718 3.960 0.000 0.000 0.228 151 G C -0.255 174.667 174.900 0.037 0.000 1.198 151 G CA 0.433 45.554 45.100 0.035 0.000 0.948 151 G HN 2.085 nan 8.290 nan 0.000 0.487 152 G N -0.697 108.123 108.800 0.034 0.000 2.646 152 G HA2 0.732 4.692 3.960 0.000 0.000 0.291 152 G HA3 0.732 4.692 3.960 0.000 0.000 0.291 152 G C -0.848 174.066 174.900 0.024 0.000 1.445 152 G CA 0.085 45.201 45.100 0.027 0.000 0.814 152 G HN 1.566 nan 8.290 nan 0.000 0.495 153 M N -0.346 119.262 119.600 0.014 0.000 2.413 153 M HA 0.904 5.385 4.480 0.000 0.000 0.287 153 M C -1.894 174.406 176.300 -0.001 0.000 1.186 153 M CA -0.910 54.397 55.300 0.011 0.000 0.927 153 M CB 2.735 35.343 32.600 0.013 0.000 1.715 153 M HN 0.493 nan 8.290 nan 0.000 0.478 154 E N 0.854 121.053 120.200 -0.001 0.000 2.354 154 E HA 0.519 4.869 4.350 0.000 0.000 0.283 154 E C -1.931 174.670 176.600 0.002 0.000 0.938 154 E CA -0.211 56.182 56.400 -0.011 0.000 0.777 154 E CB 2.569 32.248 29.700 -0.035 0.000 1.222 154 E HN 0.720 nan 8.360 nan 0.000 0.423 155 S N 4.781 120.484 115.700 0.004 0.000 2.399 155 S HA 0.284 4.754 4.470 0.000 0.000 0.215 155 S C 0.566 175.188 174.600 0.036 0.000 1.456 155 S CA -0.366 57.845 58.200 0.018 0.000 1.199 155 S CB 0.076 63.280 63.200 0.006 0.000 1.063 155 S HN 0.704 nan 8.310 nan 0.000 0.476 156 M N 1.785 121.430 119.600 0.075 0.000 2.296 156 M HA -0.038 4.442 4.480 0.000 0.000 0.265 156 M C 2.170 178.627 176.300 0.262 0.000 1.064 156 M CA 1.008 56.388 55.300 0.132 0.000 1.109 156 M CB -0.326 32.339 32.600 0.108 0.000 1.396 156 M HN 0.546 nan 8.290 nan 0.000 0.430 157 S N 1.064 116.866 115.700 0.170 0.000 2.400 157 S HA -0.133 4.337 4.470 0.000 0.000 0.232 157 S C 1.219 175.783 174.600 -0.059 0.000 1.025 157 S CA 1.444 59.600 58.200 -0.074 0.000 0.993 157 S CB -0.519 62.586 63.200 -0.157 0.000 0.808 157 S HN 0.573 nan 8.310 nan 0.000 0.478 158 N N 0.291 118.984 118.700 -0.011 0.000 2.270 158 N HA 0.161 4.901 4.740 0.000 0.000 0.198 158 N C -0.658 174.842 175.510 -0.016 0.000 1.117 158 N CA -0.109 52.929 53.050 -0.019 0.000 0.845 158 N CB 0.529 39.006 38.487 -0.017 0.000 0.980 158 N HN 0.071 nan 8.380 nan 0.000 0.486 159 V N 3.351 123.260 119.914 -0.010 0.000 2.521 159 V HA 0.128 4.248 4.120 0.000 0.000 0.286 159 V C -1.511 174.518 176.094 -0.109 0.000 1.034 159 V CA -1.020 61.252 62.300 -0.046 0.000 1.045 159 V CB 0.544 32.340 31.823 -0.045 0.000 0.974 159 V HN 0.153 nan 8.190 nan 0.000 0.480 160 P HA 0.354 nan 4.420 nan 0.000 0.284 160 P C -1.218 175.958 177.300 -0.208 0.000 1.292 160 P CA -0.576 62.468 63.100 -0.093 0.000 0.800 160 P CB 0.765 32.467 31.700 0.004 0.000 1.188 161 Y N -1.147 119.168 120.300 0.025 0.000 2.354 161 Y HA 0.412 4.962 4.550 0.000 0.000 0.322 161 Y C 0.812 176.719 175.900 0.012 0.000 1.253 161 Y CA -0.437 57.676 58.100 0.021 0.000 1.272 161 Y CB 1.152 39.625 38.460 0.022 0.000 1.255 161 Y HN 0.106 nan 8.280 nan 0.000 0.500 162 V N 0.636 120.649 119.914 0.164 0.000 2.769 162 V HA 0.647 4.767 4.120 0.000 0.000 0.312 162 V C -0.655 175.486 176.094 0.079 0.000 1.061 162 V CA -1.187 61.168 62.300 0.091 0.000 0.931 162 V CB 1.946 33.798 31.823 0.048 0.000 1.010 162 V HN 0.861 nan 8.190 nan 0.000 0.433 163 M N 3.365 122.996 119.600 0.053 0.000 2.321 163 M HA 0.572 5.052 4.480 0.000 0.000 0.315 163 M C -0.771 175.545 176.300 0.026 0.000 1.052 163 M CA -0.502 54.819 55.300 0.036 0.000 0.936 163 M CB 1.690 34.306 32.600 0.027 0.000 1.639 163 M HN 0.872 nan 8.290 nan 0.000 0.433 164 N N 3.478 122.191 118.700 0.021 0.000 2.441 164 N HA 0.096 4.836 4.740 0.000 0.000 0.251 164 N C -0.611 174.908 175.510 0.014 0.000 1.242 164 N CA 0.098 53.158 53.050 0.016 0.000 0.898 164 N CB 0.554 39.050 38.487 0.015 0.000 1.100 164 N HN 0.627 nan 8.380 nan 0.000 0.443 165 R N 0.564 121.072 120.500 0.012 0.000 2.438 165 R HA 0.456 4.796 4.340 0.000 0.000 0.287 165 R C 0.500 176.807 176.300 0.011 0.000 1.077 165 R CA 0.235 56.341 56.100 0.011 0.000 1.034 165 R CB -0.024 30.282 30.300 0.009 0.000 0.993 165 R HN 0.757 nan 8.270 nan 0.000 0.459 166 G N 1.409 110.216 108.800 0.012 0.000 2.260 166 G HA2 -0.122 3.838 3.960 0.000 0.000 0.250 166 G HA3 -0.122 3.838 3.960 0.000 0.000 0.250 166 G C -1.379 173.529 174.900 0.014 0.000 1.340 166 G CA -0.719 44.388 45.100 0.012 0.000 1.056 166 G HN 0.566 nan 8.290 nan 0.000 0.471 167 S N 0.758 116.468 115.700 0.017 0.000 2.537 167 S HA 0.576 5.046 4.470 0.000 0.000 0.275 167 S C 0.735 175.349 174.600 0.024 0.000 1.272 167 S CA 0.383 58.595 58.200 0.021 0.000 1.050 167 S CB 1.097 64.311 63.200 0.023 0.000 0.961 167 S HN 1.414 nan 8.310 nan 0.000 0.496 168 T N 2.186 116.755 114.554 0.024 0.000 2.817 168 T HA 0.316 4.666 4.350 0.000 0.000 0.295 168 T C -2.543 172.180 174.700 0.039 0.000 0.958 168 T CA -1.373 60.740 62.100 0.023 0.000 1.157 168 T CB -0.354 68.524 68.868 0.017 0.000 0.898 168 T HN 0.213 nan 8.240 nan 0.000 0.536 169 P HA 0.147 nan 4.420 nan 0.000 0.271 169 P C -0.565 176.782 177.300 0.079 0.000 1.216 169 P CA -0.660 62.477 63.100 0.062 0.000 0.776 169 P CB 0.175 31.900 31.700 0.043 0.000 0.881 170 Y N 2.107 122.408 120.300 0.002 0.000 2.717 170 Y HA 0.250 4.800 4.550 0.000 0.000 0.330 170 Y C 1.647 177.548 175.900 0.002 0.000 1.217 170 Y CA 2.050 60.151 58.100 0.001 0.000 1.506 170 Y CB -0.103 38.358 38.460 0.001 0.000 1.268 170 Y HN 0.806 nan 8.280 nan 0.000 0.561 171 G N 2.188 110.605 108.800 -0.639 0.000 2.195 171 G HA2 0.127 4.087 3.960 0.000 0.000 0.224 171 G HA3 0.127 4.087 3.960 0.000 0.000 0.224 171 G C 0.281 175.052 174.900 -0.215 0.000 0.990 171 G CA -0.165 44.668 45.100 -0.445 0.000 0.639 171 G HN 2.041 nan 8.290 nan 0.000 0.514 172 G N -2.295 106.414 108.800 -0.152 0.000 2.317 172 G HA2 0.496 4.456 3.960 0.000 0.000 0.445 172 G HA3 0.496 4.456 3.960 0.000 0.000 0.445 172 G C -1.183 173.688 174.900 -0.048 0.000 1.486 172 G CA 0.148 45.193 45.100 -0.092 0.000 0.991 172 G HN 1.357 nan 8.290 nan 0.000 0.660 173 V N 0.920 120.812 119.914 -0.037 0.000 2.495 173 V HA 0.576 4.696 4.120 0.000 0.000 0.298 173 V C 0.229 176.313 176.094 -0.016 0.000 1.031 173 V CA -0.829 61.460 62.300 -0.019 0.000 0.871 173 V CB 1.834 33.648 31.823 -0.015 0.000 0.988 173 V HN 0.737 nan 8.190 nan 0.000 0.432 174 K N 4.637 125.035 120.400 -0.003 0.000 2.201 174 K HA 0.560 4.880 4.320 0.000 0.000 0.278 174 K C -1.091 175.518 176.600 0.015 0.000 1.027 174 K CA -0.439 55.851 56.287 0.005 0.000 0.909 174 K CB 1.080 33.589 32.500 0.015 0.000 1.062 174 K HN 0.378 nan 8.250 nan 0.000 0.465 175 L N 3.838 125.070 121.223 0.015 0.000 2.295 175 L HA 0.293 4.633 4.340 0.000 0.000 0.281 175 L C 0.007 176.947 176.870 0.117 0.000 1.018 175 L CA -0.197 54.670 54.840 0.044 0.000 0.841 175 L CB 1.184 43.234 42.059 -0.015 0.000 1.218 175 L HN 0.693 nan 8.230 nan 0.000 0.424 176 E N 1.721 122.004 120.200 0.138 0.000 2.319 176 E HA 0.114 4.464 4.350 0.000 0.000 0.268 176 E C -0.650 176.087 176.600 0.229 0.000 1.050 176 E CA -0.588 55.903 56.400 0.151 0.000 0.878 176 E CB 1.759 31.506 29.700 0.078 0.000 1.066 176 E HN 0.335 nan 8.360 nan 0.000 0.406 177 D N 2.542 123.050 120.400 0.179 0.000 2.313 177 D HA 0.071 4.711 4.640 0.000 0.000 0.239 177 D C 0.896 177.156 176.300 -0.067 0.000 1.142 177 D CA -0.067 53.929 54.000 -0.007 0.000 0.847 177 D CB 0.929 41.749 40.800 0.033 0.000 1.082 177 D HN 0.426 nan 8.370 nan 0.000 0.480 178 L N 4.004 125.156 121.223 -0.118 0.000 2.187 178 L HA -0.166 4.174 4.340 0.000 0.000 0.213 178 L C 2.249 179.064 176.870 -0.090 0.000 1.100 178 L CA 0.623 55.413 54.840 -0.083 0.000 0.765 178 L CB -0.167 41.847 42.059 -0.076 0.000 0.904 178 L HN 0.560 nan 8.230 nan 0.000 0.437 179 I N -0.948 119.555 120.570 -0.111 0.000 2.127 179 I HA -0.286 3.884 4.170 0.000 0.000 0.241 179 I C 2.429 178.494 176.117 -0.088 0.000 1.075 179 I CA 1.256 62.495 61.300 -0.102 0.000 1.334 179 I CB -0.312 37.620 38.000 -0.114 0.000 1.040 179 I HN 0.014 nan 8.210 nan 0.000 0.405 180 V N 0.782 120.663 119.914 -0.055 0.000 2.307 180 V HA -0.282 3.838 4.120 0.000 0.000 0.245 180 V C 2.491 178.552 176.094 -0.056 0.000 1.045 180 V CA 1.961 64.244 62.300 -0.029 0.000 1.024 180 V CB -0.649 31.200 31.823 0.042 0.000 0.651 180 V HN 0.388 nan 8.190 nan 0.000 0.449 181 K N -0.335 120.040 120.400 -0.041 0.000 2.031 181 K HA -0.173 4.148 4.320 0.000 0.000 0.205 181 K C 1.735 178.294 176.600 -0.068 0.000 1.049 181 K CA 1.884 58.145 56.287 -0.043 0.000 0.939 181 K CB -0.080 32.407 32.500 -0.023 0.000 0.717 181 K HN 0.415 nan 8.250 nan 0.000 0.438 182 D N -1.201 119.155 120.400 -0.073 0.000 2.324 182 D HA 0.030 4.670 4.640 0.000 0.000 0.212 182 D C 1.670 177.910 176.300 -0.099 0.000 0.984 182 D CA 0.892 54.845 54.000 -0.079 0.000 0.885 182 D CB 0.093 40.854 40.800 -0.065 0.000 0.996 182 D HN 0.395 nan 8.370 nan 0.000 0.505 183 G N 0.181 108.914 108.800 -0.111 0.000 2.408 183 G HA2 -0.009 3.951 3.960 0.000 0.000 0.213 183 G HA3 -0.009 3.951 3.960 0.000 0.000 0.213 183 G C 1.334 176.130 174.900 -0.174 0.000 1.177 183 G CA 0.191 45.210 45.100 -0.136 0.000 0.802 183 G HN 0.233 nan 8.290 nan 0.000 0.533 184 L N 0.468 121.565 121.223 -0.209 0.000 2.966 184 L HA 0.274 4.614 4.340 0.000 0.000 0.262 184 L C -0.077 176.549 176.870 -0.408 0.000 1.165 184 L CA -0.017 54.609 54.840 -0.356 0.000 0.978 184 L CB 1.077 42.851 42.059 -0.474 0.000 1.337 184 L HN -0.055 nan 8.230 nan 0.000 0.563 185 T N -0.103 114.315 114.554 -0.226 0.000 2.771 185 T HA 0.180 4.530 4.350 0.000 0.000 0.281 185 T C -0.568 174.064 174.700 -0.115 0.000 0.982 185 T CA -0.343 61.669 62.100 -0.147 0.000 0.978 185 T CB 2.036 70.852 68.868 -0.087 0.000 0.930 185 T HN -0.018 nan 8.240 nan 0.000 0.447 186 D N 2.448 122.811 120.400 -0.061 0.000 2.383 186 D HA 0.149 4.789 4.640 0.000 0.000 0.252 186 D C 1.232 177.442 176.300 -0.149 0.000 1.166 186 D CA -0.250 53.725 54.000 -0.040 0.000 0.879 186 D CB 0.887 41.739 40.800 0.087 0.000 1.164 186 D HN 0.154 nan 8.370 nan 0.000 0.462 187 V N 4.048 123.733 119.914 -0.382 0.000 2.343 187 V HA -0.279 3.842 4.120 0.000 0.000 0.247 187 V C 1.318 177.092 176.094 -0.533 0.000 1.051 187 V CA 1.617 63.563 62.300 -0.591 0.000 1.036 187 V CB -0.897 30.352 31.823 -0.956 0.000 0.654 187 V HN 0.680 nan 8.190 nan 0.000 0.451 188 Y N 0.458 120.768 120.300 0.016 0.000 2.286 188 Y HA -0.002 4.548 4.550 0.000 0.000 0.293 188 Y C 2.245 178.156 175.900 0.019 0.000 1.124 188 Y CA 1.317 59.427 58.100 0.017 0.000 1.178 188 Y CB -0.698 37.773 38.460 0.018 0.000 1.010 188 Y HN 0.307 nan 8.280 nan 0.000 0.536 189 N N -0.139 118.642 118.700 0.136 0.000 2.392 189 N HA 0.023 4.764 4.740 0.000 0.000 0.177 189 N C -0.267 175.273 175.510 0.049 0.000 1.066 189 N CA 0.227 53.333 53.050 0.093 0.000 0.895 189 N CB 0.061 38.609 38.487 0.101 0.000 0.988 189 N HN -0.006 nan 8.380 nan 0.000 0.457 190 K N 0.455 120.866 120.400 0.017 0.000 3.150 190 K HA -0.162 4.158 4.320 0.000 0.000 0.267 190 K C -0.848 175.775 176.600 0.038 0.000 1.028 190 K CA 0.519 56.811 56.287 0.009 0.000 0.753 190 K CB -2.093 30.413 32.500 0.011 0.000 1.288 190 K HN 0.471 nan 8.250 nan 0.000 0.473 191 I N -4.227 116.373 120.570 0.050 0.000 3.074 191 I HA 0.445 4.615 4.170 0.000 0.000 0.310 191 I C 0.475 176.655 176.117 0.105 0.000 1.153 191 I CA -1.326 60.027 61.300 0.088 0.000 0.993 191 I CB 1.730 39.778 38.000 0.080 0.000 1.237 191 I HN -0.011 nan 8.210 nan 0.000 0.443 192 H N 3.922 123.023 119.070 0.053 0.000 2.771 192 H HA 0.193 4.750 4.556 0.000 0.000 0.364 192 H C 0.812 176.119 175.328 -0.035 0.000 1.133 192 H CA 0.101 56.170 56.048 0.034 0.000 1.423 192 H CB 1.399 31.230 29.762 0.114 0.000 1.425 192 H HN 0.696 nan 8.280 nan 0.000 0.606 193 M N 3.171 122.783 119.600 0.021 0.000 2.143 193 M HA -0.157 4.323 4.480 0.000 0.000 0.258 193 M C 2.273 178.591 176.300 0.030 0.000 1.071 193 M CA 1.674 57.119 55.300 0.241 0.000 1.088 193 M CB -1.572 31.197 32.600 0.281 0.000 1.360 193 M HN 0.777 nan 8.290 nan 0.000 0.404 194 G N -0.829 107.816 108.800 -0.259 0.000 2.432 194 G HA2 -0.144 3.816 3.960 0.000 0.000 0.219 194 G HA3 -0.144 3.816 3.960 0.000 0.000 0.219 194 G C 1.706 176.145 174.900 -0.767 0.000 1.135 194 G CA 1.079 45.343 45.100 -1.392 0.000 0.767 194 G HN 0.501 nan 8.290 nan 0.000 0.550 195 S N -0.410 115.085 115.700 -0.341 0.000 2.414 195 S HA -0.101 4.370 4.470 0.000 0.000 0.227 195 S C 2.401 176.911 174.600 -0.150 0.000 1.022 195 S CA 0.865 58.993 58.200 -0.119 0.000 0.958 195 S CB -0.275 62.940 63.200 0.025 0.000 0.797 195 S HN 0.537 nan 8.310 nan 0.000 0.493 196 C N 2.005 121.215 119.300 -0.150 0.000 2.429 196 C HA 0.021 4.481 4.460 0.000 0.000 0.277 196 C C 3.040 177.785 174.990 -0.408 0.000 1.262 196 C CA 0.436 59.327 59.018 -0.213 0.000 1.733 196 C CB -1.535 26.143 27.740 -0.103 0.000 2.010 196 C HN 0.668 nan 8.230 nan 0.000 0.483 197 A N 0.835 123.324 122.820 -0.551 0.000 1.883 197 A HA -0.192 4.128 4.320 0.000 0.000 0.217 197 A C 2.122 179.489 177.584 -0.361 0.000 1.186 197 A CA 1.714 53.391 52.037 -0.599 0.000 0.624 197 A CB -0.514 17.856 19.000 -1.050 0.000 0.822 197 A HN 0.608 nan 8.150 nan 0.000 0.444 198 E N -0.189 119.838 120.200 -0.288 0.000 2.118 198 E HA -0.237 4.113 4.350 0.000 0.000 0.195 198 E C 1.866 178.390 176.600 -0.127 0.000 0.992 198 E CA 1.530 57.840 56.400 -0.151 0.000 0.804 198 E CB -0.492 29.159 29.700 -0.082 0.000 0.741 198 E HN 0.722 nan 8.360 nan 0.000 0.458 199 N N 0.189 118.804 118.700 -0.142 0.000 2.084 199 N HA -0.121 4.619 4.740 0.000 0.000 0.190 199 N C 1.734 177.169 175.510 -0.123 0.000 1.030 199 N CA 2.016 54.997 53.050 -0.114 0.000 0.849 199 N CB -0.119 38.302 38.487 -0.110 0.000 1.012 199 N HN -0.027 nan 8.380 nan 0.000 0.423 200 T N -0.347 114.102 114.554 -0.175 0.000 2.821 200 T HA 0.003 4.353 4.350 0.000 0.000 0.267 200 T C 1.793 176.421 174.700 -0.120 0.000 1.046 200 T CA 1.089 63.094 62.100 -0.158 0.000 1.139 200 T CB -0.523 68.216 68.868 -0.215 0.000 0.871 200 T HN 0.426 nan 8.240 nan 0.000 0.454 201 A N 1.832 124.579 122.820 -0.122 0.000 1.908 201 A HA -0.170 4.150 4.320 0.000 0.000 0.218 201 A C 2.249 179.796 177.584 -0.063 0.000 1.181 201 A CA 1.634 53.620 52.037 -0.085 0.000 0.627 201 A CB -0.404 18.550 19.000 -0.077 0.000 0.818 201 A HN 0.459 nan 8.150 nan 0.000 0.445 202 K N -0.264 120.099 120.400 -0.062 0.000 2.001 202 K HA -0.114 4.207 4.320 0.000 0.000 0.208 202 K C 2.072 178.646 176.600 -0.043 0.000 1.048 202 K CA 1.626 57.886 56.287 -0.045 0.000 0.932 202 K CB -0.200 32.276 32.500 -0.041 0.000 0.715 202 K HN 0.407 nan 8.250 nan 0.000 0.437 203 K N 0.589 120.958 120.400 -0.051 0.000 2.148 203 K HA -0.038 4.282 4.320 0.000 0.000 0.204 203 K C 1.762 178.337 176.600 -0.041 0.000 1.050 203 K CA 0.877 57.139 56.287 -0.043 0.000 0.942 203 K CB 0.090 32.562 32.500 -0.046 0.000 0.724 203 K HN 0.129 nan 8.250 nan 0.000 0.446 204 L N 0.763 121.955 121.223 -0.051 0.000 2.640 204 L HA 0.107 4.447 4.340 0.000 0.000 0.230 204 L C -0.446 176.398 176.870 -0.044 0.000 1.123 204 L CA -0.215 54.596 54.840 -0.049 0.000 0.900 204 L CB -0.073 41.949 42.059 -0.062 0.000 1.146 204 L HN 0.211 nan 8.230 nan 0.000 0.484 205 N N 1.470 120.147 118.700 -0.039 0.000 2.727 205 N HA -0.175 4.565 4.740 0.000 0.000 0.251 205 N C -0.465 175.027 175.510 -0.031 0.000 1.040 205 N CA 0.827 53.858 53.050 -0.031 0.000 0.712 205 N CB -1.324 37.148 38.487 -0.026 0.000 0.912 205 N HN 0.320 nan 8.380 nan 0.000 0.545 206 I N 0.494 121.042 120.570 -0.037 0.000 2.328 206 I HA 0.410 4.580 4.170 0.000 0.000 0.287 206 I C 0.968 177.072 176.117 -0.022 0.000 1.012 206 I CA -0.466 60.814 61.300 -0.034 0.000 1.195 206 I CB 1.307 39.277 38.000 -0.050 0.000 1.350 206 I HN 0.214 nan 8.210 nan 0.000 0.464 207 A N 5.361 128.175 122.820 -0.010 0.000 2.272 207 A HA 0.397 4.718 4.320 0.000 0.000 0.275 207 A C 1.372 178.963 177.584 0.012 0.000 1.096 207 A CA -0.416 51.620 52.037 -0.001 0.000 0.822 207 A CB 0.565 19.566 19.000 0.001 0.000 1.088 207 A HN 0.832 nan 8.150 nan 0.000 0.495 208 R N 0.922 121.432 120.500 0.016 0.000 2.096 208 R HA -0.217 4.123 4.340 0.000 0.000 0.240 208 R C 1.653 177.973 176.300 0.034 0.000 1.139 208 R CA 2.894 59.012 56.100 0.030 0.000 0.952 208 R CB -0.651 29.665 30.300 0.027 0.000 0.854 208 R HN 0.899 nan 8.270 nan 0.000 0.436 209 N N 0.482 119.196 118.700 0.024 0.000 2.188 209 N HA -0.183 4.557 4.740 0.000 0.000 0.184 209 N C 1.274 176.802 175.510 0.029 0.000 1.018 209 N CA 2.012 55.075 53.050 0.022 0.000 0.858 209 N CB -0.523 37.971 38.487 0.013 0.000 0.989 209 N HN 0.554 nan 8.380 nan 0.000 0.426 210 E N 0.520 120.738 120.200 0.030 0.000 2.077 210 E HA -0.149 4.201 4.350 0.000 0.000 0.193 210 E C 2.100 178.747 176.600 0.078 0.000 0.989 210 E CA 1.137 57.562 56.400 0.042 0.000 0.800 210 E CB -0.174 29.541 29.700 0.025 0.000 0.746 210 E HN 0.535 nan 8.360 nan 0.000 0.452 211 Q N 0.586 120.430 119.800 0.073 0.000 2.084 211 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 211 Q C 1.695 177.783 176.000 0.147 0.000 0.978 211 Q CA 1.275 57.146 55.803 0.113 0.000 0.844 211 Q CB 0.010 28.803 28.738 0.091 0.000 0.898 211 Q HN 0.230 nan 8.270 nan 0.000 0.426 212 D N 0.339 120.796 120.400 0.096 0.000 2.117 212 D HA -0.114 4.526 4.640 0.000 0.000 0.197 212 D C 1.765 178.084 176.300 0.031 0.000 0.987 212 D CA 1.305 55.347 54.000 0.070 0.000 0.829 212 D CB -0.201 40.622 40.800 0.039 0.000 0.961 212 D HN 0.255 nan 8.370 nan 0.000 0.460 213 A N 0.029 122.864 122.820 0.026 0.000 1.902 213 A HA -0.226 4.094 4.320 0.000 0.000 0.217 213 A C 2.207 179.785 177.584 -0.009 0.000 1.181 213 A CA 1.305 53.333 52.037 -0.015 0.000 0.623 213 A CB -1.115 17.887 19.000 0.003 0.000 0.818 213 A HN 0.336 nan 8.150 nan 0.000 0.443 214 Y N 0.624 120.920 120.300 -0.008 0.000 2.128 214 Y HA -0.170 4.380 4.550 0.000 0.000 0.284 214 Y C 2.698 178.613 175.900 0.026 0.000 1.154 214 Y CA 1.592 59.697 58.100 0.007 0.000 1.149 214 Y CB -0.499 37.971 38.460 0.016 0.000 0.976 214 Y HN 0.324 nan 8.280 nan 0.000 0.505 215 A N 0.380 123.294 122.820 0.156 0.000 1.883 215 A HA -0.208 4.113 4.320 0.000 0.000 0.217 215 A C 2.301 179.958 177.584 0.122 0.000 1.186 215 A CA 2.077 54.221 52.037 0.178 0.000 0.624 215 A CB -1.224 17.935 19.000 0.266 0.000 0.822 215 A HN 0.583 nan 8.150 nan 0.000 0.444 216 I N 0.069 120.603 120.570 -0.060 0.000 2.208 216 I HA -0.317 3.853 4.170 0.000 0.000 0.245 216 I C 2.429 178.423 176.117 -0.204 0.000 1.097 216 I CA 1.869 62.955 61.300 -0.356 0.000 1.363 216 I CB -0.444 37.144 38.000 -0.687 0.000 1.051 216 I HN 0.608 nan 8.210 nan 0.000 0.413 217 N N 0.051 118.623 118.700 -0.214 0.000 2.166 217 N HA -0.226 4.514 4.740 0.000 0.000 0.186 217 N C 1.923 177.321 175.510 -0.187 0.000 1.019 217 N CA 1.739 54.664 53.050 -0.208 0.000 0.856 217 N CB -0.094 38.211 38.487 -0.304 0.000 0.993 217 N HN 0.180 nan 8.380 nan 0.000 0.426 218 S N -1.191 114.340 115.700 -0.281 0.000 2.348 218 S HA -0.147 4.323 4.470 0.000 0.000 0.221 218 S C 1.695 176.266 174.600 -0.047 0.000 1.033 218 S CA 1.037 59.111 58.200 -0.210 0.000 1.010 218 S CB -0.687 62.376 63.200 -0.229 0.000 0.891 218 S HN 0.499 nan 8.310 nan 0.000 0.442 219 Y N 1.994 122.357 120.300 0.105 0.000 2.165 219 Y HA -0.128 4.422 4.550 0.000 0.000 0.286 219 Y C 3.003 179.071 175.900 0.280 0.000 1.155 219 Y CA 1.889 60.147 58.100 0.264 0.000 1.164 219 Y CB -1.153 37.577 38.460 0.450 0.000 0.978 219 Y HN 0.284 nan 8.280 nan 0.000 0.513 220 T N -0.211 114.583 114.554 0.400 0.000 2.684 220 T HA -0.200 4.150 4.350 0.000 0.000 0.267 220 T C 1.937 176.736 174.700 0.165 0.000 1.036 220 T CA 1.698 63.971 62.100 0.289 0.000 1.148 220 T CB -0.227 68.759 68.868 0.196 0.000 0.863 220 T HN 0.302 nan 8.240 nan 0.000 0.436 221 R N 0.769 121.322 120.500 0.088 0.000 2.092 221 R HA 0.033 4.373 4.340 0.000 0.000 0.231 221 R C 2.947 179.273 176.300 0.044 0.000 1.119 221 R CA 1.241 57.365 56.100 0.041 0.000 0.970 221 R CB -0.287 30.011 30.300 -0.003 0.000 0.864 221 R HN 0.234 nan 8.270 nan 0.000 0.440 222 S N 0.956 116.685 115.700 0.050 0.000 2.356 222 S HA -0.163 4.307 4.470 0.000 0.000 0.223 222 S C 1.802 176.363 174.600 -0.065 0.000 1.032 222 S CA 1.229 59.434 58.200 0.008 0.000 1.005 222 S CB -0.086 63.105 63.200 -0.014 0.000 0.867 222 S HN 0.297 nan 8.310 nan 0.000 0.449 223 K N 1.334 121.757 120.400 0.039 0.000 2.026 223 K HA -0.065 4.255 4.320 0.000 0.000 0.208 223 K C 2.255 178.943 176.600 0.147 0.000 1.048 223 K CA 1.185 57.558 56.287 0.144 0.000 0.929 223 K CB -0.372 32.343 32.500 0.357 0.000 0.713 223 K HN 0.283 nan 8.250 nan 0.000 0.439 224 A N 1.117 124.004 122.820 0.112 0.000 1.883 224 A HA -0.150 4.170 4.320 0.000 0.000 0.217 224 A C 2.340 179.940 177.584 0.027 0.000 1.186 224 A CA 2.055 54.137 52.037 0.074 0.000 0.624 224 A CB -0.887 18.145 19.000 0.053 0.000 0.822 224 A HN 0.507 nan 8.150 nan 0.000 0.444 225 A N -1.660 121.149 122.820 -0.018 0.000 1.902 225 A HA -0.148 4.172 4.320 0.000 0.000 0.217 225 A C 2.002 179.478 177.584 -0.181 0.000 1.181 225 A CA 1.358 53.286 52.037 -0.181 0.000 0.623 225 A CB -0.900 17.938 19.000 -0.270 0.000 0.818 225 A HN 0.740 nan 8.150 nan 0.000 0.443 226 W N 0.099 121.439 121.300 0.066 0.000 2.358 226 W HA -0.108 4.552 4.660 0.000 0.000 0.303 226 W C 2.376 178.944 176.519 0.081 0.000 1.208 226 W CA 1.453 58.876 57.345 0.131 0.000 1.274 226 W CB -0.096 29.347 29.460 -0.028 0.000 1.138 226 W HN 0.429 nan 8.180 nan 0.000 0.515 227 E N -0.449 119.916 120.200 0.276 0.000 2.153 227 E HA -0.163 4.187 4.350 0.000 0.000 0.194 227 E C 2.099 178.760 176.600 0.103 0.000 0.988 227 E CA 1.135 57.648 56.400 0.188 0.000 0.811 227 E CB -0.352 29.439 29.700 0.150 0.000 0.746 227 E HN 0.206 nan 8.360 nan 0.000 0.466 228 A N 0.230 123.071 122.820 0.035 0.000 2.238 228 A HA 0.213 4.533 4.320 0.000 0.000 0.208 228 A C 1.642 179.191 177.584 -0.060 0.000 1.177 228 A CA 0.756 52.778 52.037 -0.024 0.000 0.804 228 A CB -0.380 18.581 19.000 -0.066 0.000 0.823 228 A HN 0.318 nan 8.150 nan 0.000 0.482 229 G N -0.168 108.607 108.800 -0.041 0.000 2.160 229 G HA2 -0.295 3.665 3.960 0.000 0.000 0.251 229 G HA3 -0.295 3.665 3.960 0.000 0.000 0.251 229 G C 0.734 175.497 174.900 -0.228 0.000 1.008 229 G CA 0.684 45.747 45.100 -0.062 0.000 0.724 229 G HN 0.545 nan 8.290 nan 0.000 0.514 230 K N -1.027 119.097 120.400 -0.461 0.000 2.504 230 K HA 0.143 4.463 4.320 0.000 0.000 0.195 230 K C 0.961 177.059 176.600 -0.837 0.000 1.036 230 K CA 0.754 56.645 56.287 -0.660 0.000 0.984 230 K CB -0.057 31.967 32.500 -0.794 0.000 0.788 230 K HN 0.493 nan 8.250 nan 0.000 0.488 231 F N -0.993 118.693 119.950 -0.439 0.000 2.661 231 F HA 0.225 4.752 4.527 0.000 0.000 0.306 231 F C 1.908 177.534 175.800 -0.289 0.000 1.094 231 F CA -0.548 57.163 58.000 -0.482 0.000 1.254 231 F CB 0.091 38.494 39.000 -0.995 0.000 1.040 231 F HN -0.049 nan 8.300 nan 0.000 0.562 232 G N 0.459 109.205 108.800 -0.090 0.000 2.450 232 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 232 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 232 G C 1.646 176.514 174.900 -0.053 0.000 1.130 232 G CA 0.957 46.043 45.100 -0.024 0.000 0.760 232 G HN 0.246 nan 8.290 nan 0.000 0.557 233 N N -0.176 118.436 118.700 -0.147 0.000 2.409 233 N HA 0.010 4.751 4.740 0.000 0.000 0.174 233 N C 1.929 177.223 175.510 -0.360 0.000 1.037 233 N CA 0.638 53.568 53.050 -0.200 0.000 0.898 233 N CB 0.175 38.557 38.487 -0.176 0.000 1.010 233 N HN 0.577 nan 8.380 nan 0.000 0.445 234 E N 0.627 120.559 120.200 -0.446 0.000 2.086 234 E HA 0.012 4.362 4.350 0.000 0.000 0.190 234 E C -0.103 176.469 176.600 -0.046 0.000 0.975 234 E CA 0.458 56.651 56.400 -0.344 0.000 0.813 234 E CB 0.484 30.096 29.700 -0.146 0.000 0.768 234 E HN -0.132 nan 8.360 nan 0.000 0.457 235 V N 2.938 122.866 119.914 0.023 0.000 2.481 235 V HA 0.262 4.382 4.120 0.000 0.000 0.286 235 V C 0.266 176.416 176.094 0.093 0.000 1.042 235 V CA -0.502 61.857 62.300 0.098 0.000 0.928 235 V CB 1.254 33.208 31.823 0.218 0.000 0.986 235 V HN 0.212 nan 8.190 nan 0.000 0.462 236 I N 3.532 124.152 120.570 0.083 0.000 2.530 236 I HA 0.718 4.888 4.170 0.000 0.000 0.297 236 I C -2.554 173.606 176.117 0.072 0.000 1.011 236 I CA -2.546 58.797 61.300 0.071 0.000 1.107 236 I CB 2.228 40.259 38.000 0.051 0.000 1.285 236 I HN 0.371 nan 8.210 nan 0.000 0.436 237 P HA 0.224 nan 4.420 nan 0.000 0.277 237 P C -0.751 176.569 177.300 0.034 0.000 1.240 237 P CA -0.277 62.854 63.100 0.052 0.000 0.798 237 P CB 1.773 33.502 31.700 0.048 0.000 0.979 238 V N 2.164 122.092 119.914 0.023 0.000 2.495 238 V HA 0.298 4.418 4.120 0.000 0.000 0.298 238 V C 0.338 176.436 176.094 0.007 0.000 1.031 238 V CA -0.264 62.045 62.300 0.015 0.000 0.871 238 V CB 1.733 33.563 31.823 0.011 0.000 0.988 238 V HN 0.530 nan 8.190 nan 0.000 0.432 239 T N 4.552 119.110 114.554 0.006 0.000 2.744 239 T HA 0.449 4.799 4.350 0.000 0.000 0.291 239 T C -0.206 174.493 174.700 -0.002 0.000 0.957 239 T CA -0.249 61.852 62.100 0.002 0.000 1.002 239 T CB 1.167 70.038 68.868 0.004 0.000 0.919 239 T HN 0.362 nan 8.240 nan 0.000 0.468 240 V N 4.620 124.530 119.914 -0.006 0.000 2.364 240 V HA 0.375 4.495 4.120 0.000 0.000 0.272 240 V C 0.456 176.545 176.094 -0.009 0.000 1.036 240 V CA -0.587 61.707 62.300 -0.009 0.000 0.880 240 V CB 1.188 33.003 31.823 -0.015 0.000 0.991 240 V HN 0.905 nan 8.190 nan 0.000 0.460 241 T N 5.005 119.554 114.554 -0.008 0.000 2.772 241 T HA 0.577 4.927 4.350 0.000 0.000 0.288 241 T C -0.351 174.344 174.700 -0.008 0.000 0.994 241 T CA -0.312 61.784 62.100 -0.007 0.000 0.951 241 T CB 1.396 70.261 68.868 -0.004 0.000 0.933 241 T HN 0.352 nan 8.240 nan 0.000 0.447 242 V N 3.702 123.610 119.914 -0.010 0.000 2.540 242 V HA 0.442 4.562 4.120 0.000 0.000 0.302 242 V C 0.224 176.313 176.094 -0.009 0.000 1.035 242 V CA -1.241 61.053 62.300 -0.010 0.000 0.873 242 V CB 1.906 33.722 31.823 -0.013 0.000 0.992 242 V HN 0.678 nan 8.190 nan 0.000 0.428 243 K N 3.031 123.426 120.400 -0.008 0.000 2.511 243 K HA 0.349 4.670 4.320 0.000 0.000 0.280 243 K C 1.198 177.794 176.600 -0.007 0.000 1.008 243 K CA 1.523 57.806 56.287 -0.007 0.000 1.050 243 K CB -0.018 32.478 32.500 -0.006 0.000 0.889 243 K HN 1.167 nan 8.250 nan 0.000 0.484 244 G N 2.427 111.223 108.800 -0.007 0.000 2.184 244 G HA2 -0.237 3.724 3.960 0.000 0.000 0.264 244 G HA3 -0.237 3.724 3.960 0.000 0.000 0.264 244 G C -0.317 174.578 174.900 -0.008 0.000 0.975 244 G CA 0.295 45.391 45.100 -0.007 0.000 0.642 244 G HN 0.543 nan 8.290 nan 0.000 0.536 245 Q N 0.233 120.028 119.800 -0.009 0.000 2.348 245 Q HA 0.548 4.888 4.340 0.000 0.000 0.271 245 Q C -2.370 173.624 176.000 -0.009 0.000 1.067 245 Q CA -1.722 54.075 55.803 -0.010 0.000 0.839 245 Q CB 2.167 30.898 28.738 -0.012 0.000 1.354 245 Q HN 0.310 nan 8.270 nan 0.000 0.447 246 P HA 0.131 nan 4.420 nan 0.000 0.275 246 P C -0.661 176.633 177.300 -0.009 0.000 1.227 246 P CA -0.341 62.754 63.100 -0.008 0.000 0.781 246 P CB 0.636 32.330 31.700 -0.009 0.000 0.906 247 D N 0.744 121.139 120.400 -0.007 0.000 2.472 247 D HA 0.099 4.739 4.640 0.000 0.000 0.237 247 D C -0.121 176.173 176.300 -0.009 0.000 1.141 247 D CA 0.446 54.442 54.000 -0.007 0.000 0.875 247 D CB 0.346 41.143 40.800 -0.004 0.000 1.192 247 D HN -0.008 nan 8.370 nan 0.000 0.450 248 V N 2.769 122.676 119.914 -0.011 0.000 2.409 248 V HA 0.249 4.369 4.120 0.000 0.000 0.291 248 V C 0.094 176.180 176.094 -0.013 0.000 1.020 248 V CA -0.867 61.424 62.300 -0.015 0.000 0.848 248 V CB 1.940 33.751 31.823 -0.020 0.000 0.990 248 V HN 0.218 nan 8.190 nan 0.000 0.430 249 V N 5.899 125.806 119.914 -0.011 0.000 2.364 249 V HA 0.329 4.449 4.120 0.000 0.000 0.272 249 V C 0.017 176.102 176.094 -0.015 0.000 1.036 249 V CA -0.465 61.830 62.300 -0.007 0.000 0.880 249 V CB 1.711 33.534 31.823 0.001 0.000 0.991 249 V HN 0.633 nan 8.190 nan 0.000 0.460 250 V N 6.804 126.708 119.914 -0.015 0.000 2.348 250 V HA 0.304 4.425 4.120 0.000 0.000 0.270 250 V C 0.897 176.980 176.094 -0.019 0.000 1.037 250 V CA -0.408 61.873 62.300 -0.030 0.000 0.872 250 V CB 0.968 32.773 31.823 -0.031 0.000 1.002 250 V HN 1.036 nan 8.190 nan 0.000 0.464 251 K N 3.543 123.921 120.400 -0.036 0.000 2.412 251 K HA 0.333 4.653 4.320 0.000 0.000 0.202 251 K C 0.308 176.884 176.600 -0.039 0.000 1.102 251 K CA -0.215 56.075 56.287 0.004 0.000 1.027 251 K CB 0.963 33.482 32.500 0.032 0.000 0.931 251 K HN 0.755 nan 8.250 nan 0.000 0.557 252 E N 0.800 120.858 120.200 -0.236 0.000 2.408 252 E HA 0.235 4.585 4.350 0.000 0.000 0.275 252 E C -1.474 174.816 176.600 -0.516 0.000 0.935 252 E CA -1.026 54.948 56.400 -0.710 0.000 0.775 252 E CB 1.044 30.032 29.700 -1.186 0.000 1.277 252 E HN -0.122 nan 8.360 nan 0.000 0.455 253 D N 1.437 121.483 120.400 -0.590 0.000 2.488 253 D HA -0.051 4.589 4.640 0.000 0.000 0.238 253 D C 0.421 176.624 176.300 -0.160 0.000 1.138 253 D CA 0.497 54.396 54.000 -0.168 0.000 0.873 253 D CB 1.321 42.158 40.800 0.063 0.000 1.183 253 D HN 0.675 nan 8.370 nan 0.000 0.458 254 E N 1.307 121.451 120.200 -0.094 0.000 2.190 254 E HA -0.131 4.219 4.350 0.000 0.000 0.191 254 E C 1.226 177.754 176.600 -0.120 0.000 0.978 254 E CA 0.300 56.619 56.400 -0.135 0.000 0.839 254 E CB 0.312 29.965 29.700 -0.078 0.000 0.787 254 E HN 0.297 nan 8.360 nan 0.000 0.473 255 E N -0.146 120.059 120.200 0.008 0.000 2.152 255 E HA -0.182 4.168 4.350 0.000 0.000 0.192 255 E C 1.767 178.452 176.600 0.141 0.000 0.983 255 E CA 1.303 57.748 56.400 0.075 0.000 0.818 255 E CB -0.375 29.393 29.700 0.114 0.000 0.758 255 E HN 0.554 nan 8.360 nan 0.000 0.467 256 Y N -0.278 120.080 120.300 0.096 0.000 2.497 256 Y HA 0.111 4.661 4.550 0.000 0.000 0.292 256 Y C 1.369 177.417 175.900 0.247 0.000 1.137 256 Y CA 0.806 59.040 58.100 0.224 0.000 1.285 256 Y CB -0.174 38.377 38.460 0.151 0.000 0.991 256 Y HN -0.123 nan 8.280 nan 0.000 0.556 257 K N 0.742 120.858 120.400 -0.474 0.000 2.365 257 K HA 0.116 4.437 4.320 0.000 0.000 0.197 257 K C 0.426 176.919 176.600 -0.179 0.000 1.042 257 K CA 0.226 56.272 56.287 -0.401 0.000 0.987 257 K CB 0.069 32.248 32.500 -0.534 0.000 0.779 257 K HN 0.230 nan 8.250 nan 0.000 0.484 258 R N 1.620 122.078 120.500 -0.070 0.000 3.701 258 R HA 0.186 4.526 4.340 0.000 0.000 0.210 258 R C -0.964 175.290 176.300 -0.077 0.000 1.598 258 R CA -0.085 55.989 56.100 -0.044 0.000 1.427 258 R CB 0.390 30.700 30.300 0.017 0.000 1.339 258 R HN -0.101 nan 8.270 nan 0.000 0.720 259 V N 0.914 120.708 119.914 -0.201 0.000 3.048 259 V HA 0.300 4.420 4.120 0.000 0.000 0.303 259 V C -1.835 174.088 176.094 -0.285 0.000 1.214 259 V CA -0.804 61.285 62.300 -0.352 0.000 0.984 259 V CB 2.746 34.082 31.823 -0.811 0.000 1.054 259 V HN 0.410 nan 8.190 nan 0.000 0.430 260 D N 4.468 124.760 120.400 -0.181 0.000 2.402 260 D HA 0.334 4.974 4.640 0.000 0.000 0.252 260 D C 0.385 176.716 176.300 0.052 0.000 1.294 260 D CA -0.365 53.564 54.000 -0.117 0.000 0.948 260 D CB 1.101 41.861 40.800 -0.068 0.000 1.202 260 D HN 0.287 nan 8.370 nan 0.000 0.561 261 F N 1.626 121.519 119.950 -0.096 0.000 2.171 261 F HA -0.152 4.375 4.527 0.000 0.000 0.300 261 F C 2.680 178.458 175.800 -0.037 0.000 1.090 261 F CA 1.228 59.189 58.000 -0.066 0.000 1.293 261 F CB -1.162 37.815 39.000 -0.039 0.000 1.013 261 F HN 0.434 nan 8.300 nan 0.000 0.486 262 S N -0.424 115.370 115.700 0.158 0.000 2.419 262 S HA -0.220 4.250 4.470 0.000 0.000 0.233 262 S C 1.998 176.631 174.600 0.055 0.000 1.016 262 S CA 1.250 59.500 58.200 0.083 0.000 0.974 262 S CB -0.527 62.702 63.200 0.048 0.000 0.786 262 S HN 0.443 nan 8.310 nan 0.000 0.492 263 K N 0.554 120.985 120.400 0.051 0.000 2.262 263 K HA 0.169 4.489 4.320 0.000 0.000 0.200 263 K C 1.826 178.449 176.600 0.038 0.000 1.049 263 K CA 0.573 56.879 56.287 0.031 0.000 0.979 263 K CB -0.154 32.355 32.500 0.015 0.000 0.773 263 K HN 0.261 nan 8.250 nan 0.000 0.474 264 V N 2.657 122.604 119.914 0.056 0.000 2.250 264 V HA -0.231 3.889 4.120 0.000 0.000 0.250 264 V C -1.033 175.085 176.094 0.039 0.000 1.060 264 V CA 2.229 64.560 62.300 0.052 0.000 1.030 264 V CB -1.078 30.776 31.823 0.050 0.000 0.643 264 V HN 0.388 nan 8.190 nan 0.000 0.445 265 P HA -0.105 nan 4.420 nan 0.000 0.230 265 P C 1.054 178.368 177.300 0.022 0.000 1.158 265 P CA 1.208 64.323 63.100 0.024 0.000 0.769 265 P CB -0.065 31.646 31.700 0.018 0.000 0.807 266 K N -0.734 119.679 120.400 0.022 0.000 2.356 266 K HA 0.162 4.482 4.320 0.000 0.000 0.195 266 K C 1.032 177.640 176.600 0.013 0.000 1.037 266 K CA -0.107 56.189 56.287 0.015 0.000 1.014 266 K CB -0.028 32.480 32.500 0.013 0.000 0.815 266 K HN 0.191 nan 8.250 nan 0.000 0.507 267 L N 2.308 123.542 121.223 0.018 0.000 2.483 267 L HA 0.010 4.350 4.340 0.000 0.000 0.276 267 L C 0.440 177.313 176.870 0.006 0.000 1.213 267 L CA 0.085 54.933 54.840 0.013 0.000 0.843 267 L CB 0.121 42.194 42.059 0.024 0.000 1.107 267 L HN 0.032 nan 8.230 nan 0.000 0.487 268 K N 0.644 121.039 120.400 -0.009 0.000 2.258 268 K HA 0.113 4.434 4.320 0.000 0.000 0.264 268 K C 0.117 176.701 176.600 -0.027 0.000 1.007 268 K CA -0.248 56.027 56.287 -0.019 0.000 0.941 268 K CB 0.575 33.055 32.500 -0.033 0.000 0.966 268 K HN 0.629 nan 8.250 nan 0.000 0.480 269 T N -0.683 113.857 114.554 -0.022 0.000 2.782 269 T HA 0.133 4.483 4.350 0.000 0.000 0.298 269 T C 1.228 175.880 174.700 -0.081 0.000 0.944 269 T CA -0.891 61.199 62.100 -0.018 0.000 1.001 269 T CB 0.222 69.100 68.868 0.016 0.000 0.932 269 T HN 0.375 nan 8.240 nan 0.000 0.524 270 V N 0.087 119.880 119.914 -0.202 0.000 2.809 270 V HA 0.078 4.199 4.120 0.000 0.000 0.256 270 V C 1.545 177.320 176.094 -0.532 0.000 1.080 270 V CA 0.838 62.884 62.300 -0.424 0.000 1.102 270 V CB -1.296 30.134 31.823 -0.655 0.000 0.705 270 V HN 0.733 nan 8.190 nan 0.000 0.475 271 F N 0.504 120.423 119.950 -0.052 0.000 2.714 271 F HA 0.416 4.943 4.527 0.000 0.000 0.294 271 F C 1.354 177.132 175.800 -0.037 0.000 1.120 271 F CA 0.155 58.114 58.000 -0.068 0.000 1.398 271 F CB 0.266 39.209 39.000 -0.094 0.000 1.120 271 F HN 0.242 nan 8.300 nan 0.000 0.589 272 Q N 1.141 120.999 119.800 0.097 0.000 2.709 272 Q HA 0.127 4.467 4.340 0.000 0.000 0.232 272 Q C 0.702 176.715 176.000 0.022 0.000 0.856 272 Q CA -0.279 55.559 55.803 0.058 0.000 0.788 272 Q CB 1.078 29.852 28.738 0.059 0.000 1.386 272 Q HN 0.375 nan 8.270 nan 0.000 0.453 273 K N 1.662 122.066 120.400 0.007 0.000 2.113 273 K HA -0.113 4.207 4.320 0.000 0.000 0.208 273 K C 0.260 176.861 176.600 0.001 0.000 1.047 273 K CA 1.150 57.434 56.287 -0.004 0.000 0.928 273 K CB 0.227 32.723 32.500 -0.007 0.000 0.716 273 K HN 0.413 nan 8.250 nan 0.000 0.446 274 E N 0.893 121.097 120.200 0.007 0.000 2.151 274 E HA 0.121 4.472 4.350 0.000 0.000 0.275 274 E C -1.121 175.483 176.600 0.007 0.000 0.936 274 E CA -0.435 55.969 56.400 0.006 0.000 0.777 274 E CB 0.719 30.423 29.700 0.005 0.000 1.108 274 E HN 0.334 nan 8.360 nan 0.000 0.401 275 N N 1.870 120.574 118.700 0.006 0.000 2.725 275 N HA -0.211 4.529 4.740 0.000 0.000 0.249 275 N C -0.079 175.436 175.510 0.008 0.000 1.103 275 N CA 0.686 53.740 53.050 0.006 0.000 0.707 275 N CB -0.890 37.598 38.487 0.003 0.000 1.043 275 N HN 0.543 nan 8.380 nan 0.000 0.553 276 G N -0.985 107.823 108.800 0.014 0.000 2.588 276 G HA2 0.502 4.462 3.960 0.000 0.000 0.281 276 G HA3 0.502 4.462 3.960 0.000 0.000 0.281 276 G C 0.965 175.880 174.900 0.025 0.000 1.236 276 G CA 0.345 45.459 45.100 0.023 0.000 0.969 276 G HN 0.316 nan 8.290 nan 0.000 0.504 277 T N -4.664 109.912 114.554 0.037 0.000 3.100 277 T HA 0.167 4.517 4.350 0.000 0.000 0.255 277 T C 0.385 175.131 174.700 0.076 0.000 0.893 277 T CA 0.054 62.178 62.100 0.040 0.000 0.882 277 T CB 0.012 68.890 68.868 0.017 0.000 1.266 277 T HN 0.325 nan 8.240 nan 0.000 0.528 278 V N 3.970 123.950 119.914 0.109 0.000 2.498 278 V HA 0.655 4.775 4.120 0.000 0.000 0.279 278 V C 0.643 176.871 176.094 0.224 0.000 1.048 278 V CA 0.041 62.462 62.300 0.203 0.000 0.967 278 V CB 0.956 32.920 31.823 0.235 0.000 0.988 278 V HN 0.816 nan 8.190 nan 0.000 0.473 279 T N 1.446 116.132 114.554 0.220 0.000 2.864 279 T HA 0.682 5.032 4.350 0.000 0.000 0.289 279 T C 1.048 175.856 174.700 0.180 0.000 1.082 279 T CA -0.038 62.144 62.100 0.138 0.000 1.009 279 T CB 1.925 70.852 68.868 0.098 0.000 1.234 279 T HN 0.631 nan 8.240 nan 0.000 0.526 280 A N 0.564 123.441 122.820 0.095 0.000 1.908 280 A HA 0.183 4.503 4.320 0.000 0.000 0.218 280 A C 2.537 180.221 177.584 0.167 0.000 1.181 280 A CA 2.251 54.355 52.037 0.112 0.000 0.627 280 A CB -1.561 17.470 19.000 0.051 0.000 0.818 280 A HN 1.331 nan 8.150 nan 0.000 0.445 281 A N 1.053 123.970 122.820 0.161 0.000 1.898 281 A HA -0.161 4.159 4.320 0.000 0.000 0.216 281 A C 1.734 179.492 177.584 0.290 0.000 1.181 281 A CA 1.890 54.056 52.037 0.215 0.000 0.620 281 A CB -0.621 18.467 19.000 0.147 0.000 0.819 281 A HN 0.774 nan 8.150 nan 0.000 0.442 282 N N -0.314 118.535 118.700 0.248 0.000 2.336 282 N HA 0.344 5.084 4.740 0.000 0.000 0.189 282 N C 0.311 175.994 175.510 0.287 0.000 1.113 282 N CA 0.659 53.867 53.050 0.264 0.000 0.858 282 N CB -0.205 38.416 38.487 0.222 0.000 0.970 282 N HN 0.386 nan 8.380 nan 0.000 0.471 283 A N 0.354 123.355 122.820 0.301 0.000 2.279 283 A HA 0.632 4.952 4.320 0.000 0.000 0.303 283 A C 0.500 178.114 177.584 0.050 0.000 1.108 283 A CA -0.442 51.744 52.037 0.248 0.000 0.830 283 A CB 0.348 19.614 19.000 0.443 0.000 1.106 283 A HN 0.432 nan 8.150 nan 0.000 0.493 284 S N 0.378 115.974 115.700 -0.174 0.000 2.580 284 S HA 0.444 4.915 4.470 0.000 0.000 0.266 284 S C 0.527 175.132 174.600 0.008 0.000 1.354 284 S CA 0.280 58.428 58.200 -0.086 0.000 1.008 284 S CB 0.168 63.286 63.200 -0.137 0.000 0.898 284 S HN 1.295 nan 8.310 nan 0.000 0.555 285 T N -1.034 113.551 114.554 0.052 0.000 2.922 285 T HA 0.641 4.991 4.350 0.000 0.000 0.281 285 T C -0.122 174.591 174.700 0.021 0.000 1.005 285 T CA -1.164 60.970 62.100 0.057 0.000 0.982 285 T CB 0.209 69.131 68.868 0.090 0.000 1.158 285 T HN 0.569 nan 8.240 nan 0.000 0.566 286 L N 1.484 122.684 121.223 -0.037 0.000 2.307 286 L HA 0.616 4.956 4.340 0.000 0.000 0.282 286 L C -0.245 176.666 176.870 0.068 0.000 1.051 286 L CA -0.736 54.049 54.840 -0.092 0.000 0.804 286 L CB 0.743 42.551 42.059 -0.419 0.000 1.197 286 L HN 0.753 nan 8.230 nan 0.000 0.431 287 N N 0.507 119.254 118.700 0.079 0.000 2.934 287 N HA 0.474 5.214 4.740 0.000 0.000 0.253 287 N C -1.932 173.627 175.510 0.081 0.000 1.466 287 N CA -0.891 52.223 53.050 0.106 0.000 0.858 287 N CB 1.657 40.191 38.487 0.078 0.000 1.459 287 N HN 0.412 nan 8.380 nan 0.000 0.532 288 D N -0.461 119.979 120.400 0.066 0.000 2.498 288 D HA 0.756 5.396 4.640 0.000 0.000 0.247 288 D C -0.300 176.019 176.300 0.032 0.000 1.070 288 D CA -0.228 53.797 54.000 0.041 0.000 0.842 288 D CB 1.846 42.665 40.800 0.032 0.000 1.361 288 D HN 0.669 nan 8.370 nan 0.000 0.484 289 G N -0.601 108.214 108.800 0.025 0.000 2.338 289 G HA2 0.638 4.599 3.960 0.000 0.000 0.295 289 G HA3 0.638 4.599 3.960 0.000 0.000 0.295 289 G C -1.957 172.959 174.900 0.026 0.000 1.461 289 G CA -0.331 44.785 45.100 0.027 0.000 0.817 289 G HN 0.596 nan 8.290 nan 0.000 0.556 290 A N -1.067 121.771 122.820 0.030 0.000 2.572 290 A HA 1.102 5.422 4.320 0.000 0.000 0.295 290 A C -0.335 177.273 177.584 0.040 0.000 1.072 290 A CA 0.166 52.222 52.037 0.031 0.000 0.691 290 A CB 1.637 20.653 19.000 0.026 0.000 1.291 290 A HN 2.553 nan 8.150 nan 0.000 0.404 291 A N -0.019 122.826 122.820 0.042 0.000 2.515 291 A HA 0.984 5.304 4.320 0.000 0.000 0.298 291 A C -0.481 177.131 177.584 0.046 0.000 1.059 291 A CA 0.024 52.092 52.037 0.051 0.000 0.698 291 A CB 1.505 20.541 19.000 0.060 0.000 1.289 291 A HN 2.596 nan 8.150 nan 0.000 0.404 292 A N 1.090 123.939 122.820 0.049 0.000 2.520 292 A HA 0.746 5.066 4.320 0.000 0.000 0.298 292 A C -1.739 175.869 177.584 0.039 0.000 1.051 292 A CA -0.356 51.704 52.037 0.038 0.000 0.690 292 A CB 0.999 20.018 19.000 0.031 0.000 1.281 292 A HN 0.887 nan 8.150 nan 0.000 0.402 293 L N 1.452 122.689 121.223 0.023 0.000 2.346 293 L HA 0.594 4.934 4.340 0.000 0.000 0.274 293 L C -0.217 176.652 176.870 -0.003 0.000 1.007 293 L CA -0.583 54.265 54.840 0.013 0.000 0.818 293 L CB 2.007 44.068 42.059 0.003 0.000 1.284 293 L HN 0.438 nan 8.230 nan 0.000 0.424 294 V N 4.409 124.321 119.914 -0.004 0.000 2.406 294 V HA 0.401 4.521 4.120 0.000 0.000 0.272 294 V C 0.066 176.146 176.094 -0.024 0.000 1.043 294 V CA -0.375 61.916 62.300 -0.016 0.000 0.915 294 V CB 1.020 32.837 31.823 -0.009 0.000 0.988 294 V HN 0.468 nan 8.190 nan 0.000 0.466 295 L N 6.341 127.544 121.223 -0.033 0.000 2.334 295 L HA 0.730 5.070 4.340 0.000 0.000 0.276 295 L C -0.238 176.614 176.870 -0.031 0.000 1.014 295 L CA -0.399 54.421 54.840 -0.033 0.000 0.815 295 L CB 1.881 43.915 42.059 -0.042 0.000 1.268 295 L HN 0.515 nan 8.230 nan 0.000 0.428 296 M N 0.745 120.332 119.600 -0.022 0.000 2.569 296 M HA 0.338 4.818 4.480 0.000 0.000 0.279 296 M C -0.308 175.986 176.300 -0.011 0.000 1.253 296 M CA -0.735 54.553 55.300 -0.019 0.000 0.867 296 M CB 2.743 35.333 32.600 -0.017 0.000 1.727 296 M HN 0.645 nan 8.290 nan 0.000 0.467 297 T N -0.711 113.838 114.554 -0.009 0.000 2.900 297 T HA 0.382 4.732 4.350 0.000 0.000 0.307 297 T C 1.155 175.851 174.700 -0.006 0.000 1.065 297 T CA -0.008 62.089 62.100 -0.004 0.000 1.105 297 T CB 1.046 69.911 68.868 -0.004 0.000 0.979 297 T HN 0.738 nan 8.240 nan 0.000 0.544 298 A N 1.816 124.634 122.820 -0.004 0.000 1.917 298 A HA -0.161 4.159 4.320 0.000 0.000 0.219 298 A C 2.068 179.648 177.584 -0.007 0.000 1.182 298 A CA 1.955 53.988 52.037 -0.007 0.000 0.633 298 A CB -1.029 17.967 19.000 -0.006 0.000 0.819 298 A HN 0.920 nan 8.150 nan 0.000 0.448 299 D N -0.143 120.254 120.400 -0.006 0.000 2.123 299 D HA -0.069 4.571 4.640 0.000 0.000 0.196 299 D C 2.244 178.541 176.300 -0.005 0.000 0.992 299 D CA 1.614 55.611 54.000 -0.005 0.000 0.833 299 D CB -0.454 40.344 40.800 -0.003 0.000 0.954 299 D HN 0.450 nan 8.370 nan 0.000 0.455 300 A N 0.947 123.763 122.820 -0.006 0.000 1.898 300 A HA 0.004 4.325 4.320 0.000 0.000 0.216 300 A C 2.319 179.898 177.584 -0.008 0.000 1.181 300 A CA 2.073 54.105 52.037 -0.007 0.000 0.620 300 A CB -0.710 18.285 19.000 -0.008 0.000 0.819 300 A HN 0.224 nan 8.150 nan 0.000 0.442 301 A N 0.101 122.915 122.820 -0.010 0.000 1.908 301 A HA -0.208 4.112 4.320 0.000 0.000 0.218 301 A C 2.082 179.660 177.584 -0.010 0.000 1.181 301 A CA 2.501 54.532 52.037 -0.012 0.000 0.627 301 A CB -0.431 18.560 19.000 -0.014 0.000 0.818 301 A HN 0.471 nan 8.150 nan 0.000 0.445 302 K N 0.200 120.594 120.400 -0.010 0.000 2.025 302 K HA -0.128 4.192 4.320 0.000 0.000 0.207 302 K C 2.192 178.787 176.600 -0.007 0.000 1.049 302 K CA 1.835 58.117 56.287 -0.009 0.000 0.933 302 K CB -0.401 32.094 32.500 -0.008 0.000 0.714 302 K HN 0.438 nan 8.250 nan 0.000 0.438 303 R N 0.072 120.569 120.500 -0.006 0.000 2.091 303 R HA -0.075 4.266 4.340 0.000 0.000 0.238 303 R C 1.791 178.088 176.300 -0.005 0.000 1.136 303 R CA 1.758 57.855 56.100 -0.005 0.000 0.959 303 R CB -0.284 30.014 30.300 -0.004 0.000 0.856 303 R HN 0.287 nan 8.270 nan 0.000 0.437 304 L N 0.975 122.195 121.223 -0.006 0.000 2.591 304 L HA 0.068 4.408 4.340 0.000 0.000 0.228 304 L C 0.023 176.890 176.870 -0.006 0.000 1.133 304 L CA -0.019 54.818 54.840 -0.006 0.000 0.880 304 L CB -0.123 41.932 42.059 -0.006 0.000 1.033 304 L HN 0.307 nan 8.230 nan 0.000 0.450 305 N N 0.763 119.459 118.700 -0.007 0.000 2.727 305 N HA -0.143 4.597 4.740 0.000 0.000 0.249 305 N C -0.158 175.347 175.510 -0.008 0.000 1.048 305 N CA 0.960 54.006 53.050 -0.007 0.000 0.714 305 N CB -1.296 37.188 38.487 -0.006 0.000 0.959 305 N HN 0.283 nan 8.380 nan 0.000 0.544 306 V N -2.887 117.021 119.914 -0.009 0.000 2.863 306 V HA 0.589 4.709 4.120 0.000 0.000 0.307 306 V C 0.938 177.023 176.094 -0.014 0.000 1.061 306 V CA -0.412 61.882 62.300 -0.010 0.000 1.024 306 V CB 1.955 33.772 31.823 -0.010 0.000 1.049 306 V HN 0.126 nan 8.190 nan 0.000 0.471 307 T N 4.702 119.247 114.554 -0.015 0.000 2.762 307 T HA 0.473 4.823 4.350 0.000 0.000 0.303 307 T C -2.419 172.264 174.700 -0.028 0.000 0.977 307 T CA -0.563 61.525 62.100 -0.021 0.000 0.961 307 T CB 0.659 69.515 68.868 -0.020 0.000 0.944 307 T HN 0.767 nan 8.240 nan 0.000 0.481 308 P HA 0.254 nan 4.420 nan 0.000 0.271 308 P C 0.656 177.921 177.300 -0.057 0.000 1.218 308 P CA -0.427 62.648 63.100 -0.041 0.000 0.780 308 P CB 0.854 32.532 31.700 -0.037 0.000 0.901 309 L N 0.620 121.797 121.223 -0.076 0.000 2.127 309 L HA 0.245 4.585 4.340 0.000 0.000 0.203 309 L C 1.052 177.858 176.870 -0.107 0.000 1.080 309 L CA 0.940 55.715 54.840 -0.109 0.000 0.768 309 L CB -0.309 41.648 42.059 -0.170 0.000 0.924 309 L HN 0.437 nan 8.230 nan 0.000 0.444 310 A N -0.003 122.763 122.820 -0.090 0.000 2.612 310 A HA 0.614 4.934 4.320 0.000 0.000 0.293 310 A C -1.043 176.511 177.584 -0.050 0.000 1.075 310 A CA -0.763 51.226 52.037 -0.080 0.000 0.680 310 A CB 1.219 20.165 19.000 -0.090 0.000 1.279 310 A HN 0.205 nan 8.150 nan 0.000 0.411 311 R N 0.944 121.421 120.500 -0.038 0.000 2.540 311 R HA 0.765 5.105 4.340 0.000 0.000 0.287 311 R C -1.107 175.208 176.300 0.024 0.000 0.980 311 R CA -0.550 55.546 56.100 -0.007 0.000 0.966 311 R CB 0.938 31.235 30.300 -0.006 0.000 1.106 311 R HN 0.512 nan 8.270 nan 0.000 0.480 312 I N 3.690 124.291 120.570 0.051 0.000 2.337 312 I HA 0.025 4.196 4.170 0.000 0.000 0.291 312 I C 0.915 177.096 176.117 0.107 0.000 1.046 312 I CA -0.422 60.939 61.300 0.103 0.000 1.324 312 I CB 1.728 39.817 38.000 0.148 0.000 1.409 312 I HN 0.596 nan 8.210 nan 0.000 0.494 313 V N 6.062 126.037 119.914 0.102 0.000 2.426 313 V HA 0.260 4.380 4.120 0.000 0.000 0.242 313 V C 0.771 176.864 176.094 -0.002 0.000 1.036 313 V CA 1.053 63.392 62.300 0.064 0.000 1.044 313 V CB -0.088 31.795 31.823 0.101 0.000 0.688 313 V HN 0.863 nan 8.190 nan 0.000 0.462 314 A N -0.115 122.711 122.820 0.011 0.000 2.586 314 A HA 0.764 5.084 4.320 0.000 0.000 0.291 314 A C -1.595 176.004 177.584 0.025 0.000 1.062 314 A CA -0.485 51.470 52.037 -0.136 0.000 0.666 314 A CB 1.307 20.228 19.000 -0.132 0.000 1.281 314 A HN 0.468 nan 8.150 nan 0.000 0.421 315 F N -2.196 117.756 119.950 0.004 0.000 2.686 315 F HA 0.963 5.490 4.527 0.000 0.000 0.311 315 F C -0.315 175.497 175.800 0.019 0.000 1.128 315 F CA -0.670 57.337 58.000 0.013 0.000 0.946 315 F CB 1.348 40.359 39.000 0.019 0.000 1.336 315 F HN 1.621 nan 8.300 nan 0.000 0.457 316 A N 0.629 123.616 122.820 0.278 0.000 2.605 316 A HA 0.640 4.960 4.320 0.000 0.000 0.294 316 A C -2.257 175.424 177.584 0.161 0.000 1.062 316 A CA -0.797 51.340 52.037 0.167 0.000 0.682 316 A CB 1.613 20.665 19.000 0.086 0.000 1.278 316 A HN 0.755 nan 8.150 nan 0.000 0.410 317 D N 0.364 120.841 120.400 0.128 0.000 2.342 317 D HA 0.696 5.336 4.640 0.000 0.000 0.243 317 D C -0.196 176.160 176.300 0.093 0.000 1.019 317 D CA 0.157 54.221 54.000 0.106 0.000 0.864 317 D CB 2.224 43.077 40.800 0.088 0.000 1.315 317 D HN 0.887 nan 8.370 nan 0.000 0.468 318 A N 0.448 123.328 122.820 0.101 0.000 2.469 318 A HA 0.877 5.197 4.320 0.000 0.000 0.299 318 A C -1.349 176.284 177.584 0.081 0.000 1.098 318 A CA -0.604 51.490 52.037 0.095 0.000 0.737 318 A CB 1.990 21.084 19.000 0.157 0.000 1.312 318 A HN 0.581 nan 8.150 nan 0.000 0.414 319 A N 0.101 122.946 122.820 0.042 0.000 2.486 319 A HA 0.816 5.137 4.320 0.000 0.000 0.300 319 A C -0.408 177.171 177.584 -0.009 0.000 1.048 319 A CA 0.051 52.108 52.037 0.034 0.000 0.696 319 A CB 1.164 20.173 19.000 0.016 0.000 1.278 319 A HN 2.339 nan 8.150 nan 0.000 0.405 320 V N -1.151 118.770 119.914 0.011 0.000 3.119 320 V HA 0.840 4.961 4.120 0.000 0.000 0.311 320 V C -0.030 176.053 176.094 -0.018 0.000 1.259 320 V CA -0.915 61.369 62.300 -0.027 0.000 1.067 320 V CB 1.109 32.934 31.823 0.004 0.000 1.123 320 V HN 0.997 nan 8.190 nan 0.000 0.463 321 E N 1.944 122.124 120.200 -0.034 0.000 2.652 321 E HA 0.127 4.477 4.350 0.000 0.000 0.255 321 E C -1.888 174.720 176.600 0.013 0.000 0.952 321 E CA -0.734 55.645 56.400 -0.035 0.000 0.947 321 E CB 0.875 30.554 29.700 -0.034 0.000 0.912 321 E HN 0.532 nan 8.360 nan 0.000 0.489 322 P HA -0.245 nan 4.420 nan 0.000 0.219 322 P C 1.321 178.741 177.300 0.199 0.000 1.158 322 P CA 1.336 64.510 63.100 0.124 0.000 0.895 322 P CB -0.011 31.771 31.700 0.138 0.000 0.792 323 I N -0.932 119.706 120.570 0.113 0.000 2.567 323 I HA -0.179 3.991 4.170 0.000 0.000 0.257 323 I C 0.567 176.636 176.117 -0.080 0.000 1.184 323 I CA 1.503 62.834 61.300 0.053 0.000 1.451 323 I CB -0.115 37.892 38.000 0.012 0.000 1.089 323 I HN -0.126 nan 8.210 nan 0.000 0.441 324 D N 0.408 120.783 120.400 -0.042 0.000 2.336 324 D HA -0.029 4.611 4.640 0.000 0.000 0.228 324 D C 1.666 177.922 176.300 -0.074 0.000 1.120 324 D CA 0.047 53.988 54.000 -0.097 0.000 0.839 324 D CB -0.105 40.681 40.800 -0.024 0.000 0.932 324 D HN 0.435 nan 8.370 nan 0.000 0.509 325 F N 1.070 121.044 119.950 0.041 0.000 2.184 325 F HA -0.070 4.457 4.527 0.000 0.000 0.301 325 F C -1.102 174.736 175.800 0.062 0.000 1.076 325 F CA 0.546 58.582 58.000 0.059 0.000 1.295 325 F CB -2.070 36.969 39.000 0.067 0.000 1.026 325 F HN -0.036 nan 8.300 nan 0.000 0.494 326 P HA -0.176 nan 4.420 nan 0.000 0.218 326 P C 1.734 179.019 177.300 -0.025 0.000 1.146 326 P CA 2.207 65.203 63.100 -0.174 0.000 0.813 326 P CB -0.361 31.125 31.700 -0.355 0.000 0.778 327 I N -5.892 114.670 120.570 -0.013 0.000 3.860 327 I HA 0.301 4.472 4.170 0.000 0.000 0.319 327 I C 1.808 177.994 176.117 0.114 0.000 1.279 327 I CA 0.238 61.549 61.300 0.018 0.000 1.220 327 I CB -0.504 37.508 38.000 0.020 0.000 1.027 327 I HN -0.247 nan 8.210 nan 0.000 0.428 328 A N 2.576 125.514 122.820 0.197 0.000 1.940 328 A HA -0.022 4.298 4.320 0.000 0.000 0.219 328 A C 0.126 177.830 177.584 0.200 0.000 1.176 328 A CA 1.656 53.854 52.037 0.269 0.000 0.631 328 A CB -1.853 17.284 19.000 0.228 0.000 0.814 328 A HN 0.396 nan 8.150 nan 0.000 0.446 329 P HA -0.087 nan 4.420 nan 0.000 0.220 329 P C 1.528 178.855 177.300 0.045 0.000 1.148 329 P CA 1.005 64.166 63.100 0.102 0.000 0.803 329 P CB -0.088 31.668 31.700 0.093 0.000 0.782 330 V N -1.497 118.372 119.914 -0.074 0.000 2.295 330 V HA -0.273 3.848 4.120 0.000 0.000 0.246 330 V C 2.046 177.980 176.094 -0.268 0.000 1.049 330 V CA 1.907 64.063 62.300 -0.241 0.000 1.024 330 V CB -1.441 30.098 31.823 -0.473 0.000 0.648 330 V HN 0.073 nan 8.190 nan 0.000 0.447 331 Y N 0.570 120.898 120.300 0.048 0.000 2.242 331 Y HA -0.042 4.508 4.550 0.000 0.000 0.291 331 Y C 2.516 178.450 175.900 0.057 0.000 1.137 331 Y CA 1.063 59.190 58.100 0.044 0.000 1.181 331 Y CB -1.082 37.398 38.460 0.033 0.000 0.989 331 Y HN 0.173 nan 8.280 nan 0.000 0.527 332 A N 0.245 123.182 122.820 0.194 0.000 1.877 332 A HA -0.130 4.190 4.320 0.000 0.000 0.216 332 A C 2.471 180.129 177.584 0.123 0.000 1.186 332 A CA 1.928 54.054 52.037 0.149 0.000 0.620 332 A CB -1.264 17.820 19.000 0.141 0.000 0.822 332 A HN 0.394 nan 8.150 nan 0.000 0.443 333 A N -0.645 122.252 122.820 0.127 0.000 1.902 333 A HA -0.073 4.247 4.320 0.000 0.000 0.217 333 A C 2.442 180.098 177.584 0.120 0.000 1.181 333 A CA 2.076 54.204 52.037 0.152 0.000 0.623 333 A CB -0.904 18.264 19.000 0.279 0.000 0.818 333 A HN 0.447 nan 8.150 nan 0.000 0.443 334 S N -0.471 115.288 115.700 0.098 0.000 2.383 334 S HA -0.184 4.286 4.470 0.000 0.000 0.229 334 S C 2.006 176.646 174.600 0.068 0.000 1.030 334 S CA 1.832 60.080 58.200 0.080 0.000 1.002 334 S CB -0.414 62.826 63.200 0.067 0.000 0.829 334 S HN 0.582 nan 8.310 nan 0.000 0.467 335 M N 0.913 120.561 119.600 0.080 0.000 2.080 335 M HA -0.127 4.353 4.480 0.000 0.000 0.260 335 M C 2.347 178.659 176.300 0.019 0.000 1.068 335 M CA 1.529 56.862 55.300 0.054 0.000 1.109 335 M CB -0.731 31.909 32.600 0.066 0.000 1.342 335 M HN 0.409 nan 8.290 nan 0.000 0.405 336 V N -1.337 118.590 119.914 0.021 0.000 2.358 336 V HA -0.202 3.918 4.120 0.000 0.000 0.246 336 V C 2.048 178.113 176.094 -0.048 0.000 1.047 336 V CA 1.553 63.843 62.300 -0.015 0.000 1.035 336 V CB -1.091 30.733 31.823 0.000 0.000 0.658 336 V HN 0.459 nan 8.190 nan 0.000 0.452 337 L N 0.081 121.283 121.223 -0.035 0.000 2.012 337 L HA -0.184 4.156 4.340 0.000 0.000 0.210 337 L C 2.933 179.773 176.870 -0.050 0.000 1.073 337 L CA 2.557 57.363 54.840 -0.058 0.000 0.748 337 L CB -0.743 41.309 42.059 -0.011 0.000 0.891 337 L HN 0.365 nan 8.230 nan 0.000 0.431 338 K N 0.080 120.467 120.400 -0.020 0.000 2.097 338 K HA -0.254 4.066 4.320 0.000 0.000 0.206 338 K C 1.782 178.361 176.600 -0.035 0.000 1.049 338 K CA 1.887 58.162 56.287 -0.019 0.000 0.933 338 K CB -0.086 32.414 32.500 0.001 0.000 0.717 338 K HN 0.178 nan 8.250 nan 0.000 0.442 339 D N 0.133 120.507 120.400 -0.043 0.000 2.123 339 D HA -0.147 4.493 4.640 0.000 0.000 0.196 339 D C 1.524 177.783 176.300 -0.068 0.000 0.992 339 D CA 1.682 55.647 54.000 -0.058 0.000 0.833 339 D CB 0.222 40.977 40.800 -0.076 0.000 0.954 339 D HN 0.159 nan 8.370 nan 0.000 0.455 340 V N -3.953 115.912 119.914 -0.082 0.000 3.483 340 V HA 0.525 4.645 4.120 0.000 0.000 0.301 340 V C 1.334 177.373 176.094 -0.091 0.000 1.389 340 V CA 0.315 62.561 62.300 -0.090 0.000 1.101 340 V CB -0.134 31.619 31.823 -0.116 0.000 0.971 340 V HN 0.242 nan 8.190 nan 0.000 0.434 341 G N 0.989 109.744 108.800 -0.076 0.000 2.176 341 G HA2 -0.234 3.727 3.960 0.000 0.000 0.252 341 G HA3 -0.234 3.727 3.960 0.000 0.000 0.252 341 G C -0.152 174.698 174.900 -0.082 0.000 1.024 341 G CA 0.705 45.767 45.100 -0.063 0.000 0.755 341 G HN 0.593 nan 8.290 nan 0.000 0.507 342 L N -1.024 120.127 121.223 -0.121 0.000 2.375 342 L HA 0.647 4.987 4.340 0.000 0.000 0.268 342 L C 0.736 177.555 176.870 -0.084 0.000 1.058 342 L CA -0.892 53.857 54.840 -0.150 0.000 0.803 342 L CB 1.405 43.284 42.059 -0.299 0.000 1.212 342 L HN 0.041 nan 8.230 nan 0.000 0.451 343 K N 0.276 120.642 120.400 -0.056 0.000 2.166 343 K HA 0.221 4.541 4.320 0.000 0.000 0.245 343 K C 0.692 177.319 176.600 0.044 0.000 0.967 343 K CA -0.744 55.544 56.287 0.002 0.000 0.863 343 K CB 1.792 34.300 32.500 0.013 0.000 1.107 343 K HN 0.453 nan 8.250 nan 0.000 0.436 344 K N 0.519 120.993 120.400 0.123 0.000 2.160 344 K HA -0.242 4.078 4.320 0.000 0.000 0.206 344 K C 0.703 177.467 176.600 0.274 0.000 1.047 344 K CA 1.866 58.328 56.287 0.291 0.000 0.930 344 K CB 0.009 32.671 32.500 0.271 0.000 0.720 344 K HN 0.428 nan 8.250 nan 0.000 0.450 345 E N 1.224 121.513 120.200 0.149 0.000 2.268 345 E HA -0.115 4.235 4.350 0.000 0.000 0.195 345 E C 1.169 177.832 176.600 0.104 0.000 0.995 345 E CA 1.185 57.660 56.400 0.125 0.000 0.836 345 E CB -0.009 29.736 29.700 0.076 0.000 0.763 345 E HN 0.404 nan 8.360 nan 0.000 0.491 346 D N -0.020 120.418 120.400 0.062 0.000 2.363 346 D HA -0.045 4.595 4.640 0.000 0.000 0.220 346 D C 0.103 176.432 176.300 0.048 0.000 0.994 346 D CA 0.374 54.399 54.000 0.042 0.000 0.890 346 D CB 0.241 41.016 40.800 -0.043 0.000 0.906 346 D HN 0.131 nan 8.370 nan 0.000 0.530 347 I N 1.410 121.983 120.570 0.005 0.000 2.337 347 I HA 0.101 4.271 4.170 0.000 0.000 0.291 347 I C 1.468 177.580 176.117 -0.008 0.000 1.046 347 I CA -0.530 60.694 61.300 -0.127 0.000 1.324 347 I CB 0.804 38.451 38.000 -0.588 0.000 1.409 347 I HN -0.184 nan 8.210 nan 0.000 0.494 348 A N 7.357 130.174 122.820 -0.004 0.000 1.929 348 A HA 0.118 4.438 4.320 0.000 0.000 0.216 348 A C 1.025 178.641 177.584 0.053 0.000 1.176 348 A CA 0.968 53.026 52.037 0.034 0.000 0.628 348 A CB 0.174 19.180 19.000 0.010 0.000 0.816 348 A HN 0.672 nan 8.150 nan 0.000 0.444 349 M N -1.475 118.111 119.600 -0.023 0.000 2.324 349 M HA 0.380 4.860 4.480 0.000 0.000 0.288 349 M C -2.225 174.054 176.300 -0.035 0.000 1.097 349 M CA -0.202 55.128 55.300 0.050 0.000 0.928 349 M CB 2.172 34.785 32.600 0.022 0.000 1.648 349 M HN 0.380 nan 8.290 nan 0.000 0.460 350 W N 2.254 123.588 121.300 0.057 0.000 2.529 350 W HA 0.453 5.113 4.660 0.000 0.000 0.321 350 W C -0.144 176.418 176.519 0.072 0.000 1.047 350 W CA -0.346 57.033 57.345 0.057 0.000 1.216 350 W CB 1.155 30.642 29.460 0.044 0.000 1.357 350 W HN 0.315 nan 8.180 nan 0.000 0.489 351 E N 2.938 123.298 120.200 0.266 0.000 2.149 351 E HA 0.303 4.653 4.350 0.000 0.000 0.255 351 E C -1.169 175.547 176.600 0.193 0.000 0.888 351 E CA -0.591 55.932 56.400 0.206 0.000 0.742 351 E CB 1.688 31.484 29.700 0.161 0.000 1.164 351 E HN 0.154 nan 8.360 nan 0.000 0.422 352 V N 3.691 123.712 119.914 0.178 0.000 2.311 352 V HA 0.135 4.255 4.120 0.000 0.000 0.275 352 V C 0.412 176.546 176.094 0.067 0.000 1.022 352 V CA -1.030 61.346 62.300 0.127 0.000 0.830 352 V CB 1.075 32.954 31.823 0.094 0.000 1.012 352 V HN 0.479 nan 8.190 nan 0.000 0.452 353 N N 3.795 122.520 118.700 0.042 0.000 2.357 353 N HA -0.051 4.689 4.740 0.000 0.000 0.257 353 N C 0.492 175.963 175.510 -0.064 0.000 1.250 353 N CA 0.433 53.467 53.050 -0.027 0.000 0.862 353 N CB 0.516 38.964 38.487 -0.065 0.000 1.066 353 N HN 0.687 nan 8.380 nan 0.000 0.468 354 E N 2.867 123.010 120.200 -0.095 0.000 2.261 354 E HA 0.107 4.457 4.350 0.000 0.000 0.308 354 E C 0.681 177.167 176.600 -0.190 0.000 1.400 354 E CA -0.349 56.006 56.400 -0.074 0.000 1.542 354 E CB -0.066 29.648 29.700 0.023 0.000 1.369 354 E HN 0.665 nan 8.360 nan 0.000 0.493 355 A N 1.561 124.256 122.820 -0.208 0.000 1.908 355 A HA -0.099 4.221 4.320 0.000 0.000 0.218 355 A C 0.433 177.641 177.584 -0.627 0.000 1.181 355 A CA 1.244 53.075 52.037 -0.345 0.000 0.627 355 A CB 0.019 19.005 19.000 -0.024 0.000 0.818 355 A HN 0.351 nan 8.150 nan 0.000 0.445 356 F N -3.415 116.559 119.950 0.038 0.000 2.613 356 F HA 0.400 4.927 4.527 0.000 0.000 0.310 356 F C 1.355 177.145 175.800 -0.018 0.000 1.085 356 F CA -0.379 57.648 58.000 0.045 0.000 0.945 356 F CB 1.531 40.557 39.000 0.044 0.000 1.298 356 F HN -0.113 nan 8.300 nan 0.000 0.455 357 S N 1.224 117.040 115.700 0.193 0.000 2.380 357 S HA -0.179 4.291 4.470 0.000 0.000 0.229 357 S C 2.095 176.627 174.600 -0.115 0.000 1.043 357 S CA 1.331 59.549 58.200 0.031 0.000 1.038 357 S CB -0.272 63.059 63.200 0.218 0.000 0.872 357 S HN 0.652 nan 8.310 nan 0.000 0.456 358 L N 2.160 123.403 121.223 0.033 0.000 2.051 358 L HA -0.136 4.205 4.340 0.000 0.000 0.214 358 L C 2.120 178.945 176.870 -0.075 0.000 1.076 358 L CA 1.946 56.767 54.840 -0.033 0.000 0.758 358 L CB -1.210 40.827 42.059 -0.037 0.000 0.890 358 L HN 0.224 nan 8.230 nan 0.000 0.433 359 V N -0.203 119.710 119.914 -0.002 0.000 2.295 359 V HA -0.263 3.857 4.120 0.000 0.000 0.246 359 V C 2.788 178.813 176.094 -0.114 0.000 1.049 359 V CA 1.632 63.921 62.300 -0.018 0.000 1.024 359 V CB -0.538 31.353 31.823 0.113 0.000 0.648 359 V HN 0.352 nan 8.190 nan 0.000 0.447 360 V N -0.170 119.609 119.914 -0.226 0.000 2.343 360 V HA -0.251 3.869 4.120 0.000 0.000 0.247 360 V C 2.311 178.216 176.094 -0.315 0.000 1.051 360 V CA 1.886 63.993 62.300 -0.322 0.000 1.036 360 V CB -0.664 30.786 31.823 -0.622 0.000 0.654 360 V HN 0.437 nan 8.190 nan 0.000 0.451 361 L N 0.238 121.251 121.223 -0.350 0.000 2.083 361 L HA -0.153 4.187 4.340 0.000 0.000 0.209 361 L C 2.766 179.545 176.870 -0.153 0.000 1.083 361 L CA 1.534 56.245 54.840 -0.216 0.000 0.752 361 L CB -0.836 41.126 42.059 -0.162 0.000 0.899 361 L HN 0.368 nan 8.230 nan 0.000 0.433 362 A N 0.089 122.823 122.820 -0.143 0.000 1.902 362 A HA -0.208 4.112 4.320 0.000 0.000 0.217 362 A C 2.104 179.606 177.584 -0.136 0.000 1.181 362 A CA 1.776 53.739 52.037 -0.123 0.000 0.623 362 A CB -0.630 18.302 19.000 -0.114 0.000 0.818 362 A HN 0.466 nan 8.150 nan 0.000 0.443 363 N N -0.147 118.466 118.700 -0.145 0.000 2.084 363 N HA -0.108 4.632 4.740 0.000 0.000 0.190 363 N C 1.783 177.167 175.510 -0.210 0.000 1.030 363 N CA 1.673 54.624 53.050 -0.164 0.000 0.849 363 N CB -0.283 38.123 38.487 -0.135 0.000 1.012 363 N HN 0.516 nan 8.380 nan 0.000 0.423 364 I N 1.451 121.898 120.570 -0.205 0.000 2.226 364 I HA -0.263 3.907 4.170 0.000 0.000 0.245 364 I C 2.566 178.579 176.117 -0.172 0.000 1.100 364 I CA 1.124 62.296 61.300 -0.213 0.000 1.374 364 I CB -0.169 37.736 38.000 -0.158 0.000 1.057 364 I HN 0.115 nan 8.210 nan 0.000 0.413 365 K N 0.940 121.257 120.400 -0.139 0.000 2.026 365 K HA -0.151 4.170 4.320 0.000 0.000 0.208 365 K C 2.223 178.754 176.600 -0.116 0.000 1.048 365 K CA 1.484 57.706 56.287 -0.110 0.000 0.929 365 K CB 0.006 32.451 32.500 -0.091 0.000 0.713 365 K HN 0.192 nan 8.250 nan 0.000 0.439 366 M N 0.179 119.697 119.600 -0.136 0.000 2.156 366 M HA -0.092 4.388 4.480 0.000 0.000 0.264 366 M C 1.980 178.189 176.300 -0.152 0.000 1.067 366 M CA 1.280 56.496 55.300 -0.140 0.000 1.131 366 M CB -0.025 32.473 32.600 -0.170 0.000 1.368 366 M HN 0.133 nan 8.290 nan 0.000 0.416 367 L N -0.142 120.966 121.223 -0.192 0.000 2.341 367 L HA -0.020 4.321 4.340 0.000 0.000 0.214 367 L C 0.113 176.875 176.870 -0.180 0.000 1.115 367 L CA 0.299 55.015 54.840 -0.206 0.000 0.820 367 L CB -0.251 41.614 42.059 -0.323 0.000 0.944 367 L HN 0.332 nan 8.230 nan 0.000 0.452 368 E N 1.151 121.249 120.200 -0.171 0.000 2.246 368 E HA -0.221 4.130 4.350 0.000 0.000 0.211 368 E C -0.289 176.218 176.600 -0.154 0.000 1.278 368 E CA 0.321 56.642 56.400 -0.133 0.000 0.694 368 E CB -1.744 27.904 29.700 -0.085 0.000 1.166 368 E HN 0.596 nan 8.360 nan 0.000 0.370 369 I N -2.929 117.496 120.570 -0.241 0.000 2.822 369 I HA 0.486 4.656 4.170 0.000 0.000 0.312 369 I C 0.446 176.448 176.117 -0.191 0.000 1.011 369 I CA -1.115 60.018 61.300 -0.278 0.000 1.105 369 I CB 1.245 38.859 38.000 -0.643 0.000 1.291 369 I HN -0.210 nan 8.210 nan 0.000 0.474 370 D N 4.239 124.568 120.400 -0.118 0.000 2.346 370 D HA 0.191 4.831 4.640 0.000 0.000 0.260 370 D C -1.742 174.530 176.300 -0.048 0.000 1.252 370 D CA -2.080 51.891 54.000 -0.048 0.000 0.895 370 D CB 1.401 42.209 40.800 0.013 0.000 1.097 370 D HN 0.299 nan 8.370 nan 0.000 0.489 371 P HA -0.141 nan 4.420 nan 0.000 0.219 371 P C 1.007 178.331 177.300 0.040 0.000 1.146 371 P CA 0.892 63.995 63.100 0.007 0.000 0.808 371 P CB 0.264 31.979 31.700 0.024 0.000 0.779 372 Q N -0.543 119.279 119.800 0.036 0.000 2.500 372 Q HA -0.045 4.295 4.340 0.000 0.000 0.213 372 Q C 1.208 177.253 176.000 0.076 0.000 0.974 372 Q CA 1.040 56.871 55.803 0.047 0.000 0.918 372 Q CB -0.270 28.490 28.738 0.036 0.000 0.980 372 Q HN 0.426 nan 8.270 nan 0.000 0.505 373 K N -0.109 120.353 120.400 0.103 0.000 2.373 373 K HA 0.219 4.539 4.320 0.000 0.000 0.202 373 K C -0.313 176.437 176.600 0.248 0.000 1.025 373 K CA -0.034 56.363 56.287 0.183 0.000 1.115 373 K CB 1.397 34.055 32.500 0.264 0.000 0.858 373 K HN -0.130 nan 8.250 nan 0.000 0.525 374 V N 2.556 122.573 119.914 0.171 0.000 2.448 374 V HA 0.136 4.256 4.120 0.000 0.000 0.295 374 V C -0.281 175.923 176.094 0.183 0.000 1.025 374 V CA -1.078 61.339 62.300 0.195 0.000 0.859 374 V CB 1.367 33.247 31.823 0.094 0.000 0.988 374 V HN 0.413 nan 8.190 nan 0.000 0.431 375 N N 2.877 121.696 118.700 0.198 0.000 2.705 375 N HA -0.222 4.518 4.740 0.000 0.000 0.255 375 N C 0.966 176.541 175.510 0.109 0.000 1.008 375 N CA 1.190 54.335 53.050 0.159 0.000 0.742 375 N CB -0.664 37.934 38.487 0.185 0.000 0.906 375 N HN 0.931 nan 8.380 nan 0.000 0.541 376 I N -3.419 117.224 120.570 0.121 0.000 2.493 376 I HA -0.093 4.077 4.170 0.000 0.000 0.254 376 I C 0.675 176.823 176.117 0.053 0.000 1.160 376 I CA 1.365 62.714 61.300 0.082 0.000 1.445 376 I CB -0.000 38.051 38.000 0.086 0.000 1.086 376 I HN -0.006 nan 8.210 nan 0.000 0.433 377 N N 1.885 120.624 118.700 0.065 0.000 2.328 377 N HA 0.331 5.071 4.740 0.000 0.000 0.247 377 N C 0.529 176.045 175.510 0.011 0.000 1.165 377 N CA 0.831 53.891 53.050 0.016 0.000 0.873 377 N CB 0.974 39.461 38.487 -0.001 0.000 1.125 377 N HN 0.666 nan 8.380 nan 0.000 0.513 378 G N -0.813 107.987 108.800 -0.000 0.000 2.660 378 G HA2 0.197 4.158 3.960 0.000 0.000 0.247 378 G HA3 0.197 4.158 3.960 0.000 0.000 0.247 378 G C -0.247 174.638 174.900 -0.025 0.000 1.328 378 G CA -0.540 44.547 45.100 -0.023 0.000 0.884 378 G HN 0.597 nan 8.290 nan 0.000 0.531 379 G N -3.174 105.601 108.800 -0.043 0.000 2.427 379 G HA2 0.731 4.691 3.960 0.000 0.000 0.306 379 G HA3 0.731 4.691 3.960 0.000 0.000 0.306 379 G C 0.912 175.774 174.900 -0.062 0.000 1.280 379 G CA 1.163 46.243 45.100 -0.033 0.000 0.837 379 G HN 2.148 nan 8.290 nan 0.000 0.482 380 A N -0.805 121.971 122.820 -0.073 0.000 2.076 380 A HA 0.166 4.486 4.320 0.000 0.000 0.220 380 A C 2.448 179.980 177.584 -0.087 0.000 1.160 380 A CA 2.437 54.415 52.037 -0.098 0.000 0.653 380 A CB -0.519 18.332 19.000 -0.248 0.000 0.801 380 A HN 1.035 nan 8.150 nan 0.000 0.455 381 V N 0.507 120.371 119.914 -0.083 0.000 2.407 381 V HA -0.209 3.912 4.120 0.000 0.000 0.248 381 V C 2.766 178.712 176.094 -0.247 0.000 1.055 381 V CA 2.399 64.654 62.300 -0.076 0.000 1.049 381 V CB -0.372 31.470 31.823 0.031 0.000 0.662 381 V HN 0.824 nan 8.190 nan 0.000 0.455 382 S N -1.682 113.770 115.700 -0.413 0.000 2.527 382 S HA 0.203 4.674 4.470 0.000 0.000 0.227 382 S C 1.626 176.131 174.600 -0.158 0.000 1.059 382 S CA 0.060 57.827 58.200 -0.723 0.000 0.919 382 S CB -0.031 62.654 63.200 -0.859 0.000 0.805 382 S HN 0.431 nan 8.310 nan 0.000 0.500 383 L N 1.557 122.739 121.223 -0.068 0.000 2.529 383 L HA 0.385 4.725 4.340 0.000 0.000 0.223 383 L C 1.319 178.214 176.870 0.043 0.000 1.113 383 L CA 0.426 55.285 54.840 0.032 0.000 0.861 383 L CB -0.701 41.354 42.059 -0.007 0.000 1.012 383 L HN 0.640 nan 8.230 nan 0.000 0.461 384 G N -0.045 108.773 108.800 0.030 0.000 2.663 384 G HA2 -0.228 3.732 3.960 0.000 0.000 0.686 384 G HA3 -0.228 3.732 3.960 0.000 0.000 0.686 384 G C -0.930 174.037 174.900 0.111 0.000 1.288 384 G CA -0.613 44.529 45.100 0.070 0.000 0.836 384 G HN 0.324 nan 8.290 nan 0.000 0.584 385 H N 0.811 119.871 119.070 -0.017 0.000 2.562 385 H HA 0.531 5.088 4.556 0.000 0.000 0.230 385 H C -2.656 172.657 175.328 -0.024 0.000 1.415 385 H CA -1.860 54.168 56.048 -0.034 0.000 1.454 385 H CB 1.007 30.726 29.762 -0.072 0.000 1.716 385 H HN 0.389 nan 8.280 nan 0.000 0.538 386 P HA 0.073 nan 4.420 nan 0.000 0.274 386 P C 1.659 178.874 177.300 -0.142 0.000 1.291 386 P CA -0.110 62.954 63.100 -0.060 0.000 0.815 386 P CB 0.198 31.901 31.700 0.005 0.000 0.897 387 I N 1.160 121.547 120.570 -0.305 0.000 2.208 387 I HA -0.123 4.047 4.170 0.000 0.000 0.245 387 I C 1.855 177.889 176.117 -0.138 0.000 1.097 387 I CA 1.852 62.896 61.300 -0.427 0.000 1.363 387 I CB -1.245 36.481 38.000 -0.457 0.000 1.051 387 I HN 0.247 nan 8.210 nan 0.000 0.413 388 G N 0.818 109.567 108.800 -0.085 0.000 2.598 388 G HA2 -0.087 3.873 3.960 0.000 0.000 0.215 388 G HA3 -0.087 3.873 3.960 0.000 0.000 0.215 388 G C 1.621 176.522 174.900 0.002 0.000 1.131 388 G CA 0.528 45.608 45.100 -0.033 0.000 0.785 388 G HN 0.435 nan 8.290 nan 0.000 0.539 389 M N 0.240 119.848 119.600 0.013 0.000 2.545 389 M HA 0.117 4.597 4.480 0.000 0.000 0.264 389 M C 2.229 178.568 176.300 0.065 0.000 1.155 389 M CA 0.727 56.050 55.300 0.037 0.000 1.162 389 M CB -0.112 32.508 32.600 0.034 0.000 1.330 389 M HN 0.132 nan 8.290 nan 0.000 0.479 390 S N 1.120 116.883 115.700 0.105 0.000 2.383 390 S HA -0.096 4.374 4.470 0.000 0.000 0.229 390 S C 1.853 176.506 174.600 0.089 0.000 1.030 390 S CA 1.530 59.809 58.200 0.130 0.000 1.002 390 S CB -0.861 62.494 63.200 0.258 0.000 0.829 390 S HN 0.749 nan 8.310 nan 0.000 0.467 391 G N 0.903 109.752 108.800 0.082 0.000 2.443 391 G HA2 0.036 3.996 3.960 0.000 0.000 0.219 391 G HA3 0.036 3.996 3.960 0.000 0.000 0.219 391 G C 1.454 176.384 174.900 0.051 0.000 1.131 391 G CA 0.824 45.961 45.100 0.061 0.000 0.775 391 G HN 0.576 nan 8.290 nan 0.000 0.547 392 A N 0.728 123.578 122.820 0.050 0.000 1.874 392 A HA 0.112 4.432 4.320 0.000 0.000 0.214 392 A C 2.268 179.893 177.584 0.067 0.000 1.189 392 A CA 1.584 53.649 52.037 0.048 0.000 0.615 392 A CB -0.466 18.559 19.000 0.043 0.000 0.830 392 A HN 0.321 nan 8.150 nan 0.000 0.443 393 R N 0.555 121.100 120.500 0.074 0.000 2.113 393 R HA -0.202 4.138 4.340 0.000 0.000 0.244 393 R C 2.099 178.472 176.300 0.121 0.000 1.142 393 R CA 2.330 58.485 56.100 0.091 0.000 0.953 393 R CB -0.662 29.679 30.300 0.069 0.000 0.860 393 R HN 0.712 nan 8.270 nan 0.000 0.438 394 I N -2.007 118.625 120.570 0.103 0.000 2.439 394 I HA -0.108 4.062 4.170 0.000 0.000 0.251 394 I C 1.858 178.053 176.117 0.129 0.000 1.139 394 I CA 0.919 62.296 61.300 0.128 0.000 1.438 394 I CB -0.315 37.743 38.000 0.097 0.000 1.085 394 I HN -0.059 nan 8.210 nan 0.000 0.427 395 V N 2.533 122.500 119.914 0.088 0.000 2.343 395 V HA -0.148 3.972 4.120 0.000 0.000 0.247 395 V C 2.919 179.051 176.094 0.063 0.000 1.051 395 V CA 2.207 64.543 62.300 0.060 0.000 1.036 395 V CB -1.575 30.267 31.823 0.032 0.000 0.654 395 V HN 0.638 nan 8.190 nan 0.000 0.451 396 G N -0.991 107.866 108.800 0.096 0.000 2.422 396 G HA2 -0.343 3.617 3.960 0.000 0.000 0.218 396 G HA3 -0.343 3.617 3.960 0.000 0.000 0.218 396 G C 1.463 176.486 174.900 0.205 0.000 1.146 396 G CA 1.299 46.476 45.100 0.128 0.000 0.769 396 G HN 0.637 nan 8.290 nan 0.000 0.547 397 H N 0.506 119.656 119.070 0.134 0.000 2.353 397 H HA 0.109 4.665 4.556 0.000 0.000 0.300 397 H C 2.548 177.931 175.328 0.092 0.000 1.090 397 H CA 1.288 57.426 56.048 0.151 0.000 1.327 397 H CB -0.277 29.569 29.762 0.140 0.000 1.383 397 H HN 0.264 nan 8.280 nan 0.000 0.508 398 L N -0.050 121.167 121.223 -0.010 0.000 2.079 398 L HA -0.204 4.136 4.340 0.000 0.000 0.210 398 L C 2.769 179.555 176.870 -0.140 0.000 1.081 398 L CA 1.833 56.617 54.840 -0.094 0.000 0.752 398 L CB -0.900 41.143 42.059 -0.026 0.000 0.896 398 L HN 0.540 nan 8.230 nan 0.000 0.433 399 T N -3.922 110.554 114.554 -0.130 0.000 2.788 399 T HA -0.237 4.113 4.350 0.000 0.000 0.268 399 T C 1.826 176.333 174.700 -0.322 0.000 1.044 399 T CA 1.305 63.271 62.100 -0.223 0.000 1.139 399 T CB -0.433 68.273 68.868 -0.269 0.000 0.867 399 T HN 0.372 nan 8.240 nan 0.000 0.454 400 H N 0.853 119.839 119.070 -0.139 0.000 2.415 400 H HA 0.412 4.968 4.556 0.000 0.000 0.297 400 H C 2.714 177.909 175.328 -0.222 0.000 1.048 400 H CA 1.258 57.212 56.048 -0.158 0.000 1.365 400 H CB -0.361 29.325 29.762 -0.127 0.000 1.421 400 H HN 0.583 nan 8.280 nan 0.000 0.533 401 A N 1.187 123.865 122.820 -0.238 0.000 2.021 401 A HA 0.100 4.420 4.320 0.000 0.000 0.216 401 A C 1.352 178.836 177.584 -0.168 0.000 1.163 401 A CA -0.080 51.793 52.037 -0.272 0.000 0.676 401 A CB -0.445 18.268 19.000 -0.479 0.000 0.818 401 A HN 0.118 nan 8.150 nan 0.000 0.453 402 L N 0.882 122.014 121.223 -0.150 0.000 2.461 402 L HA 0.100 4.440 4.340 0.000 0.000 0.272 402 L C 0.200 177.007 176.870 -0.105 0.000 1.197 402 L CA -0.026 54.745 54.840 -0.115 0.000 0.836 402 L CB 0.568 42.557 42.059 -0.117 0.000 1.105 402 L HN 0.244 nan 8.230 nan 0.000 0.477 403 K N 1.921 122.267 120.400 -0.090 0.000 2.098 403 K HA 0.208 4.528 4.320 0.000 0.000 0.257 403 K C -0.326 176.215 176.600 -0.097 0.000 0.999 403 K CA -0.759 55.479 56.287 -0.082 0.000 0.924 403 K CB 0.756 33.217 32.500 -0.065 0.000 1.028 403 K HN 0.464 nan 8.250 nan 0.000 0.466 404 Q N 0.493 120.240 119.800 -0.089 0.000 2.304 404 Q HA -0.118 4.222 4.340 0.000 0.000 0.315 404 Q C 0.687 176.613 176.000 -0.122 0.000 1.075 404 Q CA 1.542 57.285 55.803 -0.100 0.000 0.988 404 Q CB -0.006 28.685 28.738 -0.078 0.000 1.146 404 Q HN 0.863 nan 8.270 nan 0.000 0.383 405 G N 3.069 111.769 108.800 -0.167 0.000 2.267 405 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 405 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 405 G C -0.185 174.518 174.900 -0.329 0.000 0.998 405 G CA 0.382 45.346 45.100 -0.226 0.000 0.620 405 G HN 0.669 nan 8.290 nan 0.000 0.529 406 E N -0.251 119.802 120.200 -0.246 0.000 2.366 406 E HA 0.470 4.821 4.350 0.000 0.000 0.266 406 E C -0.555 175.869 176.600 -0.293 0.000 1.051 406 E CA -0.403 55.869 56.400 -0.213 0.000 0.884 406 E CB 0.505 30.140 29.700 -0.107 0.000 1.006 406 E HN 0.353 nan 8.360 nan 0.000 0.417 407 Y N -0.007 120.239 120.300 -0.091 0.000 2.323 407 Y HA 0.467 5.017 4.550 0.000 0.000 0.331 407 Y C 0.769 176.568 175.900 -0.168 0.000 1.092 407 Y CA -0.426 57.601 58.100 -0.122 0.000 1.150 407 Y CB 1.923 40.304 38.460 -0.131 0.000 1.200 407 Y HN 0.494 nan 8.280 nan 0.000 0.472 408 G N 3.132 111.927 108.800 -0.007 0.000 2.495 408 G HA2 0.612 4.572 3.960 0.000 0.000 0.318 408 G HA3 0.612 4.572 3.960 0.000 0.000 0.318 408 G C -2.057 172.746 174.900 -0.162 0.000 1.257 408 G CA -0.736 44.297 45.100 -0.112 0.000 0.962 408 G HN 0.630 nan 8.290 nan 0.000 0.483 409 L N 1.932 122.971 121.223 -0.308 0.000 2.349 409 L HA 0.788 5.129 4.340 0.000 0.000 0.278 409 L C 0.080 176.894 176.870 -0.094 0.000 0.996 409 L CA -0.794 53.874 54.840 -0.287 0.000 0.825 409 L CB 1.681 43.353 42.059 -0.644 0.000 1.243 409 L HN 0.644 nan 8.230 nan 0.000 0.412 410 A N 3.295 126.118 122.820 0.004 0.000 2.330 410 A HA 0.829 5.150 4.320 0.000 0.000 0.327 410 A C -0.580 177.063 177.584 0.098 0.000 1.155 410 A CA -0.292 51.790 52.037 0.075 0.000 0.803 410 A CB 1.406 20.447 19.000 0.067 0.000 1.208 410 A HN 0.691 nan 8.150 nan 0.000 0.477 411 S N 1.392 117.168 115.700 0.128 0.000 2.569 411 S HA 0.828 5.298 4.470 0.000 0.000 0.280 411 S C -0.824 173.838 174.600 0.103 0.000 1.111 411 S CA -0.579 57.696 58.200 0.124 0.000 0.887 411 S CB 1.440 64.734 63.200 0.156 0.000 1.095 411 S HN 1.414 nan 8.310 nan 0.000 0.476 412 I N 1.536 122.164 120.570 0.096 0.000 2.649 412 I HA 0.485 4.655 4.170 0.000 0.000 0.289 412 I C -0.594 175.581 176.117 0.097 0.000 1.222 412 I CA -0.725 60.624 61.300 0.081 0.000 1.046 412 I CB 1.263 39.302 38.000 0.065 0.000 1.272 412 I HN 1.235 nan 8.210 nan 0.000 0.425 413 C N 5.362 124.732 119.300 0.117 0.000 2.422 413 C HA 0.725 5.186 4.460 0.000 0.000 0.364 413 C C -0.306 174.718 174.990 0.057 0.000 1.251 413 C CA -0.361 58.753 59.018 0.159 0.000 2.441 413 C CB 0.698 28.642 27.740 0.339 0.000 2.393 413 C HN 0.869 nan 8.230 nan 0.000 0.606 414 N N 0.310 119.011 118.700 0.002 0.000 2.277 414 N HA 0.408 5.148 4.740 0.000 0.000 0.286 414 N C -0.308 175.039 175.510 -0.273 0.000 1.140 414 N CA -0.232 52.738 53.050 -0.133 0.000 0.799 414 N CB 1.719 40.178 38.487 -0.046 0.000 1.596 414 N HN 1.127 nan 8.380 nan 0.000 0.473 415 G N -0.828 107.736 108.800 -0.393 0.000 2.287 415 G HA2 0.332 4.292 3.960 0.000 0.000 0.235 415 G HA3 0.332 4.292 3.960 0.000 0.000 0.235 415 G C 1.177 176.034 174.900 -0.073 0.000 1.258 415 G CA 0.570 45.468 45.100 -0.337 0.000 0.884 415 G HN 1.426 nan 8.290 nan 0.000 0.518 416 G N 0.305 109.147 108.800 0.071 0.000 2.213 416 G HA2 0.225 4.185 3.960 0.000 0.000 0.226 416 G HA3 0.225 4.185 3.960 0.000 0.000 0.226 416 G C 1.334 176.328 174.900 0.157 0.000 0.992 416 G CA 0.872 46.089 45.100 0.195 0.000 0.632 416 G HN 2.671 nan 8.290 nan 0.000 0.511 417 G N -1.105 107.806 108.800 0.184 0.000 2.154 417 G HA2 0.345 4.305 3.960 0.000 0.000 0.186 417 G HA3 0.345 4.305 3.960 0.000 0.000 0.186 417 G C 1.093 176.086 174.900 0.155 0.000 1.000 417 G CA 0.849 46.069 45.100 0.201 0.000 0.664 417 G HN 1.995 nan 8.290 nan 0.000 0.513 418 G N -0.727 108.148 108.800 0.125 0.000 2.488 418 G HA2 0.985 4.945 3.960 0.000 0.000 0.318 418 G HA3 0.985 4.945 3.960 0.000 0.000 0.318 418 G C -0.119 174.857 174.900 0.127 0.000 1.188 418 G CA 0.120 45.281 45.100 0.102 0.000 0.944 418 G HN 1.681 nan 8.290 nan 0.000 0.495 419 A N -0.513 122.376 122.820 0.115 0.000 2.604 419 A HA 0.786 5.106 4.320 0.000 0.000 0.295 419 A C -0.492 177.154 177.584 0.103 0.000 1.067 419 A CA -0.494 51.614 52.037 0.118 0.000 0.683 419 A CB 1.452 20.540 19.000 0.146 0.000 1.281 419 A HN 0.943 nan 8.150 nan 0.000 0.407 420 S N -0.519 115.238 115.700 0.095 0.000 2.568 420 S HA 0.908 5.378 4.470 0.000 0.000 0.302 420 S C -0.246 174.417 174.600 0.106 0.000 1.082 420 S CA 0.062 58.320 58.200 0.096 0.000 1.009 420 S CB 1.788 65.030 63.200 0.069 0.000 1.069 420 S HN 1.894 nan 8.310 nan 0.000 0.500 421 A N 2.080 124.973 122.820 0.122 0.000 2.539 421 A HA 0.880 5.200 4.320 0.000 0.000 0.296 421 A C -1.138 176.530 177.584 0.141 0.000 1.073 421 A CA -0.642 51.466 52.037 0.118 0.000 0.700 421 A CB 1.607 20.677 19.000 0.116 0.000 1.296 421 A HN 0.806 nan 8.150 nan 0.000 0.405 422 M N 1.874 121.540 119.600 0.110 0.000 2.378 422 M HA 0.647 5.127 4.480 0.000 0.000 0.289 422 M C -2.312 174.027 176.300 0.065 0.000 1.136 422 M CA -0.857 54.524 55.300 0.136 0.000 0.917 422 M CB 1.842 34.506 32.600 0.107 0.000 1.669 422 M HN 0.723 nan 8.290 nan 0.000 0.461 423 L N 6.911 128.174 121.223 0.067 0.000 2.313 423 L HA 0.749 5.089 4.340 0.000 0.000 0.283 423 L C -1.147 175.764 176.870 0.069 0.000 1.013 423 L CA -0.418 54.431 54.840 0.015 0.000 0.816 423 L CB 1.383 43.422 42.059 -0.034 0.000 1.236 423 L HN 0.714 nan 8.230 nan 0.000 0.419 424 I N 1.335 121.943 120.570 0.063 0.000 2.846 424 I HA 0.644 4.814 4.170 0.000 0.000 0.307 424 I C -1.207 174.953 176.117 0.073 0.000 1.053 424 I CA -0.776 60.561 61.300 0.061 0.000 1.050 424 I CB 2.116 40.123 38.000 0.012 0.000 1.239 424 I HN 0.751 nan 8.210 nan 0.000 0.439 425 Q N 3.201 122.998 119.800 -0.004 0.000 2.321 425 Q HA 0.360 4.700 4.340 0.000 0.000 0.270 425 Q C -1.148 174.752 176.000 -0.166 0.000 1.032 425 Q CA -0.941 54.755 55.803 -0.178 0.000 0.784 425 Q CB 2.079 30.624 28.738 -0.321 0.000 1.264 425 Q HN 0.635 nan 8.270 nan 0.000 0.448 426 K N 3.420 123.707 120.400 -0.188 0.000 2.412 426 K HA 0.226 4.547 4.320 0.000 0.000 0.281 426 K C -0.918 175.594 176.600 -0.147 0.000 1.027 426 K CA 0.219 56.415 56.287 -0.152 0.000 0.989 426 K CB 0.275 32.688 32.500 -0.145 0.000 0.935 426 K HN 0.577 nan 8.250 nan 0.000 0.475 427 L N 0.000 121.155 121.223 -0.114 0.000 2.949 427 L HA 0.000 4.340 4.340 0.000 0.000 0.249 427 L CA 0.000 54.783 54.840 -0.095 0.000 0.813 427 L CB 0.000 42.014 42.059 -0.075 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502