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_B 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 0.000 177.294 177.300 -0.009 0.000 1.155 37 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 37 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 38 T N 0.587 115.134 114.554 -0.011 0.000 2.899 38 T HA 0.450 4.800 4.350 -0.000 0.000 0.284 38 T C 0.412 175.100 174.700 -0.020 0.000 1.004 38 T CA -0.675 61.417 62.100 -0.014 0.000 1.043 38 T CB 0.335 69.195 68.868 -0.012 0.000 1.013 38 T HN 0.232 nan 8.240 nan 0.000 0.518 39 L N 2.402 123.612 121.223 -0.023 0.000 2.499 39 L HA 0.161 4.501 4.340 -0.000 0.000 0.273 39 L C 0.896 177.754 176.870 -0.019 0.000 1.195 39 L CA 0.025 54.850 54.840 -0.026 0.000 0.882 39 L CB 0.119 42.162 42.059 -0.027 0.000 1.133 39 L HN 0.503 nan 8.230 nan 0.000 0.483 40 K N 2.974 123.362 120.400 -0.019 0.000 2.237 40 K HA 0.143 4.463 4.320 -0.000 0.000 0.270 40 K C -0.045 176.555 176.600 -0.001 0.000 1.015 40 K CA -0.471 55.809 56.287 -0.011 0.000 0.949 40 K CB 0.912 33.404 32.500 -0.013 0.000 0.976 40 K HN 0.492 nan 8.250 nan 0.000 0.472 41 E N 1.995 122.194 120.200 -0.000 0.000 2.338 41 E HA 0.104 4.454 4.350 -0.000 0.000 0.272 41 E C -1.124 175.483 176.600 0.012 0.000 1.029 41 E CA -0.498 55.906 56.400 0.006 0.000 0.872 41 E CB 0.862 30.562 29.700 -0.000 0.000 1.015 41 E HN 0.160 nan 8.360 nan 0.000 0.417 42 V N 5.532 125.463 119.914 0.028 0.000 2.459 42 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 42 V C -0.118 175.989 176.094 0.021 0.000 1.029 42 V CA -0.662 61.657 62.300 0.031 0.000 0.874 42 V CB 1.372 33.234 31.823 0.065 0.000 0.985 42 V HN 0.583 nan 8.190 nan 0.000 0.438 43 V N 3.010 122.927 119.914 0.004 0.000 2.823 43 V HA 0.681 4.801 4.120 -0.000 0.000 0.312 43 V C -0.532 175.551 176.094 -0.017 0.000 1.072 43 V CA -0.910 61.384 62.300 -0.009 0.000 0.937 43 V CB 2.045 33.856 31.823 -0.019 0.000 1.013 43 V HN 0.650 nan 8.190 nan 0.000 0.430 44 I N 3.716 124.269 120.570 -0.029 0.000 2.325 44 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 44 I C 1.090 177.176 176.117 -0.052 0.000 1.019 44 I CA -0.335 60.940 61.300 -0.040 0.000 1.302 44 I CB 1.823 39.791 38.000 -0.053 0.000 1.401 44 I HN 0.753 nan 8.210 nan 0.000 0.485 45 V N 2.158 122.048 119.914 -0.040 0.000 3.263 45 V HA 0.265 4.385 4.120 -0.000 0.000 0.248 45 V C 0.611 176.686 176.094 -0.032 0.000 1.145 45 V CA 0.663 62.941 62.300 -0.036 0.000 1.107 45 V CB 0.042 31.851 31.823 -0.023 0.000 0.797 45 V HN 0.741 nan 8.190 nan 0.000 0.467 46 S N -0.738 114.947 115.700 -0.024 0.000 2.588 46 S HA 0.892 5.362 4.470 -0.000 0.000 0.269 46 S C -0.804 173.806 174.600 0.017 0.000 1.157 46 S CA -0.112 58.090 58.200 0.003 0.000 0.824 46 S CB 1.745 64.966 63.200 0.035 0.000 1.126 46 S HN 1.777 nan 8.310 nan 0.000 0.464 47 A N 1.092 123.970 122.820 0.096 0.000 2.456 47 A HA 0.790 5.110 4.320 -0.000 0.000 0.288 47 A C -0.607 177.129 177.584 0.252 0.000 1.042 47 A CA -0.578 51.542 52.037 0.139 0.000 0.738 47 A CB 1.289 20.334 19.000 0.075 0.000 1.266 47 A HN 0.938 nan 8.150 nan 0.000 0.407 48 T N 1.739 116.382 114.554 0.147 0.000 2.903 48 T HA 0.834 5.184 4.350 -0.000 0.000 0.299 48 T C -0.451 174.304 174.700 0.091 0.000 1.093 48 T CA -0.720 61.448 62.100 0.114 0.000 1.002 48 T CB 1.835 70.753 68.868 0.083 0.000 1.127 48 T HN 1.045 nan 8.240 nan 0.000 0.488 49 R N -0.684 119.864 120.500 0.080 0.000 2.739 49 R HA 0.725 5.065 4.340 -0.000 0.000 0.271 49 R C -0.426 175.915 176.300 0.067 0.000 1.010 49 R CA -1.011 55.131 56.100 0.071 0.000 0.897 49 R CB 0.730 31.075 30.300 0.075 0.000 1.236 49 R HN 0.694 nan 8.270 nan 0.000 0.466 50 T N -0.515 114.073 114.554 0.057 0.000 2.802 50 T HA 0.309 4.659 4.350 -0.000 0.000 0.305 50 T C -2.069 172.670 174.700 0.065 0.000 1.053 50 T CA -1.192 60.940 62.100 0.055 0.000 1.058 50 T CB 0.524 69.416 68.868 0.039 0.000 0.988 50 T HN 0.400 nan 8.240 nan 0.000 0.539 51 P HA 0.270 nan 4.420 nan 0.000 0.270 51 P C -0.434 176.887 177.300 0.036 0.000 1.223 51 P CA -0.334 62.803 63.100 0.061 0.000 0.785 51 P CB 0.242 31.949 31.700 0.012 0.000 0.923 52 I N 1.005 121.595 120.570 0.033 0.000 2.325 52 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 52 I C 1.163 177.291 176.117 0.018 0.000 1.019 52 I CA -0.001 61.318 61.300 0.032 0.000 1.302 52 I CB 0.827 38.852 38.000 0.043 0.000 1.401 52 I HN 0.313 nan 8.210 nan 0.000 0.485 53 G N 4.009 112.821 108.800 0.020 0.000 2.400 53 G HA2 0.413 4.373 3.960 -0.000 0.000 0.301 53 G HA3 0.413 4.373 3.960 -0.000 0.000 0.301 53 G C -0.332 174.593 174.900 0.042 0.000 1.154 53 G CA -0.342 44.765 45.100 0.013 0.000 0.852 53 G HN 0.569 nan 8.290 nan 0.000 0.511 54 S N -0.043 115.680 115.700 0.038 0.000 2.593 54 S HA 0.208 4.678 4.470 -0.000 0.000 0.269 54 S C -0.063 174.613 174.600 0.127 0.000 1.334 54 S CA -0.383 57.867 58.200 0.083 0.000 1.015 54 S CB 0.723 63.958 63.200 0.058 0.000 0.912 54 S HN 0.441 nan 8.310 nan 0.000 0.541 55 F N 2.861 122.813 119.950 0.004 0.000 2.590 55 F HA 0.106 4.633 4.527 -0.000 0.000 0.389 55 F C 0.953 176.753 175.800 -0.000 0.000 1.049 55 F CA -0.305 57.697 58.000 0.002 0.000 1.199 55 F CB -0.845 38.162 39.000 0.012 0.000 1.058 55 F HN 0.510 nan 8.300 nan 0.000 0.556 56 L N 4.591 125.559 121.223 -0.424 0.000 4.040 56 L HA -0.290 4.050 4.340 -0.000 0.000 0.410 56 L C 0.900 177.679 176.870 -0.152 0.000 1.187 56 L CA 0.452 55.079 54.840 -0.355 0.000 0.956 56 L CB -2.361 39.426 42.059 -0.453 0.000 2.022 56 L HN 0.822 nan 8.230 nan 0.000 0.897 57 G N -0.290 108.459 108.800 -0.085 0.000 3.019 57 G HA2 0.403 4.363 3.960 -0.000 0.000 0.152 57 G HA3 0.403 4.363 3.960 -0.000 0.000 0.152 57 G C 0.990 175.861 174.900 -0.048 0.000 1.320 57 G CA 0.402 45.472 45.100 -0.048 0.000 1.013 57 G HN 0.299 nan 8.290 nan 0.000 0.593 58 S N -0.815 114.862 115.700 -0.040 0.000 2.447 58 S HA 0.029 4.498 4.470 -0.000 0.000 0.233 58 S C 1.745 176.325 174.600 -0.033 0.000 1.006 58 S CA 0.927 59.103 58.200 -0.041 0.000 0.957 58 S CB -0.217 62.954 63.200 -0.048 0.000 0.773 58 S HN 0.267 nan 8.310 nan 0.000 0.507 59 L N 1.887 123.095 121.223 -0.026 0.000 2.857 59 L HA 0.280 4.620 4.340 -0.000 0.000 0.249 59 L C 2.080 178.936 176.870 -0.024 0.000 1.172 59 L CA 0.382 55.210 54.840 -0.019 0.000 0.980 59 L CB 0.030 42.085 42.059 -0.007 0.000 1.299 59 L HN 0.418 nan 8.230 nan 0.000 0.535 60 S N -0.247 115.429 115.700 -0.040 0.000 2.447 60 S HA -0.074 4.396 4.470 -0.000 0.000 0.233 60 S C 1.684 176.254 174.600 -0.050 0.000 1.006 60 S CA 0.638 58.802 58.200 -0.059 0.000 0.957 60 S CB -0.289 62.848 63.200 -0.104 0.000 0.773 60 S HN 0.460 nan 8.310 nan 0.000 0.507 61 L N 0.420 121.620 121.223 -0.039 0.000 2.465 61 L HA 0.250 4.590 4.340 -0.000 0.000 0.224 61 L C 0.404 177.261 176.870 -0.021 0.000 1.145 61 L CA 0.341 55.163 54.840 -0.030 0.000 0.834 61 L CB -0.380 41.663 42.059 -0.026 0.000 0.944 61 L HN 0.290 nan 8.230 nan 0.000 0.451 62 L N 0.923 122.135 121.223 -0.017 0.000 2.289 62 L HA 0.352 4.692 4.340 -0.000 0.000 0.285 62 L C -2.138 174.728 176.870 -0.007 0.000 1.049 62 L CA -2.102 52.732 54.840 -0.009 0.000 0.804 62 L CB 0.833 42.889 42.059 -0.004 0.000 1.195 62 L HN -0.223 nan 8.230 nan 0.000 0.428 63 P HA 0.074 nan 4.420 nan 0.000 0.272 63 P C 0.330 177.631 177.300 0.001 0.000 1.230 63 P CA -0.297 62.801 63.100 -0.002 0.000 0.788 63 P CB 0.882 32.581 31.700 -0.001 0.000 0.949 64 A N 2.065 124.887 122.820 0.002 0.000 1.917 64 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 64 A C 1.985 179.574 177.584 0.007 0.000 1.182 64 A CA 2.823 54.863 52.037 0.005 0.000 0.633 64 A CB -2.185 16.816 19.000 0.001 0.000 0.819 64 A HN 0.674 nan 8.150 nan 0.000 0.448 65 T N -2.128 112.429 114.554 0.006 0.000 2.867 65 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 65 T C 1.794 176.500 174.700 0.010 0.000 1.057 65 T CA 1.715 63.820 62.100 0.009 0.000 1.136 65 T CB -0.175 68.697 68.868 0.007 0.000 0.874 65 T HN 0.422 nan 8.240 nan 0.000 0.466 66 K N 1.362 121.767 120.400 0.008 0.000 2.062 66 K HA 0.203 4.523 4.320 -0.000 0.000 0.205 66 K C 2.178 178.785 176.600 0.011 0.000 1.051 66 K CA 0.923 57.215 56.287 0.008 0.000 0.941 66 K CB -0.796 31.707 32.500 0.005 0.000 0.719 66 K HN 0.435 nan 8.250 nan 0.000 0.440 67 L N -0.163 121.067 121.223 0.012 0.000 2.046 67 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 67 L C 2.447 179.328 176.870 0.020 0.000 1.077 67 L CA 1.476 56.325 54.840 0.016 0.000 0.747 67 L CB -1.057 41.012 42.059 0.016 0.000 0.896 67 L HN 0.458 nan 8.230 nan 0.000 0.432 68 G N -0.629 108.182 108.800 0.018 0.000 2.491 68 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 68 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 68 G C 1.735 176.648 174.900 0.021 0.000 1.180 68 G CA 1.104 46.216 45.100 0.021 0.000 0.774 68 G HN 0.360 nan 8.290 nan 0.000 0.562 69 S N 0.458 116.169 115.700 0.017 0.000 2.370 69 S HA -0.069 4.401 4.470 -0.000 0.000 0.226 69 S C 2.291 176.902 174.600 0.018 0.000 1.033 69 S CA 1.054 59.264 58.200 0.016 0.000 1.011 69 S CB -0.233 62.975 63.200 0.013 0.000 0.852 69 S HN 0.395 nan 8.310 nan 0.000 0.457 70 I N 1.523 122.104 120.570 0.020 0.000 2.179 70 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 70 I C 2.675 178.808 176.117 0.028 0.000 1.088 70 I CA 1.198 62.512 61.300 0.022 0.000 1.357 70 I CB -0.463 37.551 38.000 0.022 0.000 1.051 70 I HN 0.273 nan 8.210 nan 0.000 0.409 71 A N 0.847 123.685 122.820 0.030 0.000 1.898 71 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 71 A C 2.301 179.906 177.584 0.034 0.000 1.181 71 A CA 1.432 53.491 52.037 0.037 0.000 0.620 71 A CB -0.786 18.238 19.000 0.039 0.000 0.819 71 A HN 0.366 nan 8.150 nan 0.000 0.442 72 I N -0.670 119.917 120.570 0.027 0.000 2.179 72 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 72 I C 2.840 178.969 176.117 0.021 0.000 1.088 72 I CA 1.857 63.170 61.300 0.022 0.000 1.357 72 I CB -0.340 37.671 38.000 0.018 0.000 1.051 72 I HN 0.541 nan 8.210 nan 0.000 0.409 73 Q N 0.979 120.792 119.800 0.020 0.000 2.084 73 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 73 Q C 2.233 178.247 176.000 0.022 0.000 0.978 73 Q CA 1.918 57.733 55.803 0.018 0.000 0.844 73 Q CB -0.318 28.430 28.738 0.017 0.000 0.898 73 Q HN 0.542 nan 8.270 nan 0.000 0.426 74 G N 0.439 109.255 108.800 0.028 0.000 2.446 74 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 74 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 74 G C 1.473 176.395 174.900 0.037 0.000 1.168 74 G CA 1.013 46.134 45.100 0.034 0.000 0.771 74 G HN 0.517 nan 8.290 nan 0.000 0.551 75 A N 0.533 123.376 122.820 0.039 0.000 1.933 75 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 75 A C 2.417 180.018 177.584 0.029 0.000 1.175 75 A CA 1.325 53.387 52.037 0.041 0.000 0.628 75 A CB -0.316 18.706 19.000 0.038 0.000 0.814 75 A HN 0.396 nan 8.150 nan 0.000 0.444 76 I N -0.527 120.055 120.570 0.021 0.000 2.286 76 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 76 I C 2.490 178.616 176.117 0.015 0.000 1.104 76 I CA 1.273 62.581 61.300 0.014 0.000 1.397 76 I CB -0.427 37.578 38.000 0.009 0.000 1.072 76 I HN 0.409 nan 8.210 nan 0.000 0.417 77 E N 1.003 121.214 120.200 0.019 0.000 2.058 77 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 77 E C 2.137 178.750 176.600 0.022 0.000 0.997 77 E CA 1.118 57.529 56.400 0.019 0.000 0.801 77 E CB -0.105 29.607 29.700 0.020 0.000 0.746 77 E HN 0.363 nan 8.360 nan 0.000 0.450 78 K N 0.408 120.826 120.400 0.030 0.000 2.097 78 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 78 K C 2.108 178.725 176.600 0.028 0.000 1.049 78 K CA 1.014 57.323 56.287 0.036 0.000 0.933 78 K CB -0.312 32.223 32.500 0.057 0.000 0.717 78 K HN 0.088 nan 8.250 nan 0.000 0.442 79 A N 0.474 123.307 122.820 0.022 0.000 1.972 79 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 79 A C 1.565 179.154 177.584 0.007 0.000 1.169 79 A CA 1.684 53.728 52.037 0.011 0.000 0.635 79 A CB -0.618 18.386 19.000 0.006 0.000 0.810 79 A HN 0.435 nan 8.150 nan 0.000 0.446 80 G N -0.695 108.110 108.800 0.009 0.000 2.176 80 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.252 80 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.252 80 G C 0.152 175.053 174.900 0.003 0.000 1.024 80 G CA 0.473 45.577 45.100 0.006 0.000 0.755 80 G HN 1.447 nan 8.290 nan 0.000 0.507 81 I N -2.752 117.820 120.570 0.002 0.000 2.750 81 I HA 0.793 4.963 4.170 -0.000 0.000 0.308 81 I C -2.100 174.017 176.117 0.000 0.000 1.016 81 I CA -3.256 58.044 61.300 -0.000 0.000 1.098 81 I CB 1.437 39.435 38.000 -0.003 0.000 1.279 81 I HN -0.146 nan 8.210 nan 0.000 0.454 82 P HA 0.075 nan 4.420 nan 0.000 0.265 82 P C 0.160 177.459 177.300 -0.001 0.000 1.193 82 P CA -0.326 62.774 63.100 -0.000 0.000 0.765 82 P CB 0.587 32.287 31.700 -0.001 0.000 0.823 83 K N 2.129 122.529 120.400 0.000 0.000 2.211 83 K HA -0.203 4.117 4.320 -0.000 0.000 0.204 83 K C 0.828 177.426 176.600 -0.003 0.000 1.047 83 K CA 1.548 57.835 56.287 -0.001 0.000 0.935 83 K CB -0.271 32.229 32.500 0.001 0.000 0.728 83 K HN 0.222 nan 8.250 nan 0.000 0.452 84 E N 1.280 121.479 120.200 -0.002 0.000 2.333 84 E HA -0.114 4.236 4.350 -0.000 0.000 0.198 84 E C 1.684 178.281 176.600 -0.006 0.000 1.007 84 E CA 0.844 57.242 56.400 -0.003 0.000 0.845 84 E CB 0.002 29.701 29.700 -0.002 0.000 0.766 84 E HN 0.350 nan 8.360 nan 0.000 0.507 85 E N 0.044 120.240 120.200 -0.007 0.000 2.274 85 E HA -0.041 4.309 4.350 -0.000 0.000 0.194 85 E C 0.096 176.688 176.600 -0.014 0.000 0.996 85 E CA 0.242 56.637 56.400 -0.009 0.000 0.840 85 E CB 0.128 29.824 29.700 -0.008 0.000 0.772 85 E HN 0.076 nan 8.360 nan 0.000 0.491 86 V N 3.305 123.210 119.914 -0.016 0.000 2.450 86 V HA -0.042 4.078 4.120 -0.000 0.000 0.281 86 V C 1.316 177.394 176.094 -0.028 0.000 1.019 86 V CA 0.366 62.651 62.300 -0.025 0.000 1.062 86 V CB 0.827 32.637 31.823 -0.023 0.000 0.979 86 V HN 0.007 nan 8.190 nan 0.000 0.477 87 K N 3.240 123.618 120.400 -0.038 0.000 2.242 87 K HA 0.247 4.567 4.320 -0.000 0.000 0.200 87 K C 0.612 177.185 176.600 -0.045 0.000 1.050 87 K CA 0.482 56.748 56.287 -0.034 0.000 0.981 87 K CB 0.596 33.078 32.500 -0.029 0.000 0.795 87 K HN 0.819 nan 8.250 nan 0.000 0.477 88 E N -1.219 118.933 120.200 -0.080 0.000 2.401 88 E HA 0.556 4.906 4.350 -0.000 0.000 0.280 88 E C -1.986 174.513 176.600 -0.168 0.000 1.039 88 E CA -0.634 55.700 56.400 -0.109 0.000 0.814 88 E CB 1.958 31.574 29.700 -0.140 0.000 1.275 88 E HN -0.003 nan 8.360 nan 0.000 0.448 89 A N 2.201 124.940 122.820 -0.135 0.000 2.422 89 A HA 0.688 5.008 4.320 -0.000 0.000 0.302 89 A C -2.040 175.574 177.584 0.049 0.000 1.041 89 A CA -0.516 51.465 52.037 -0.094 0.000 0.708 89 A CB 0.893 19.886 19.000 -0.011 0.000 1.257 89 A HN 0.421 nan 8.150 nan 0.000 0.414 90 Y N 1.772 122.070 120.300 -0.005 0.000 2.376 90 Y HA 0.684 5.234 4.550 -0.000 0.000 0.340 90 Y C -0.070 175.824 175.900 -0.009 0.000 0.965 90 Y CA -1.863 56.232 58.100 -0.008 0.000 1.078 90 Y CB 1.930 40.381 38.460 -0.015 0.000 1.193 90 Y HN 0.518 nan 8.280 nan 0.000 0.452 91 M N 2.375 122.065 119.600 0.150 0.000 2.321 91 M HA 0.444 4.924 4.480 -0.000 0.000 0.315 91 M C 0.400 176.725 176.300 0.041 0.000 1.052 91 M CA -0.814 54.532 55.300 0.077 0.000 0.936 91 M CB 1.882 34.514 32.600 0.053 0.000 1.639 91 M HN 0.800 nan 8.290 nan 0.000 0.433 92 G N 2.215 111.032 108.800 0.029 0.000 2.442 92 G HA2 0.340 4.300 3.960 -0.000 0.000 0.249 92 G HA3 0.340 4.300 3.960 -0.000 0.000 0.249 92 G C -0.338 174.561 174.900 -0.001 0.000 1.263 92 G CA -0.277 44.826 45.100 0.005 0.000 0.846 92 G HN 0.872 nan 8.290 nan 0.000 0.555 93 N N 1.506 120.197 118.700 -0.015 0.000 3.063 93 N HA 0.061 4.801 4.740 -0.000 0.000 0.242 93 N C 0.237 175.727 175.510 -0.033 0.000 1.146 93 N CA -0.695 52.343 53.050 -0.020 0.000 0.974 93 N CB 1.521 40.001 38.487 -0.011 0.000 1.584 93 N HN 0.139 nan 8.380 nan 0.000 0.636 94 V N 3.085 122.971 119.914 -0.046 0.000 2.599 94 V HA 0.133 4.253 4.120 -0.000 0.000 0.245 94 V C 0.791 176.852 176.094 -0.055 0.000 1.046 94 V CA 0.875 63.140 62.300 -0.058 0.000 1.065 94 V CB -0.014 31.759 31.823 -0.082 0.000 0.703 94 V HN 0.595 nan 8.190 nan 0.000 0.464 95 L N 0.769 121.960 121.223 -0.053 0.000 2.426 95 L HA 0.359 4.699 4.340 -0.000 0.000 0.255 95 L C 0.861 177.709 176.870 -0.036 0.000 1.080 95 L CA 0.091 54.900 54.840 -0.051 0.000 0.960 95 L CB 0.976 43.000 42.059 -0.059 0.000 1.326 95 L HN 0.197 nan 8.230 nan 0.000 0.441 96 Q N 1.303 121.084 119.800 -0.031 0.000 2.398 96 Q HA 0.107 4.447 4.340 -0.000 0.000 0.204 96 Q C 1.336 177.325 176.000 -0.018 0.000 0.932 96 Q CA -0.010 55.780 55.803 -0.022 0.000 0.916 96 Q CB 0.521 29.247 28.738 -0.020 0.000 1.024 96 Q HN 0.742 nan 8.270 nan 0.000 0.504 97 G N 0.100 108.887 108.800 -0.022 0.000 2.202 97 G HA2 0.229 4.189 3.960 -0.000 0.000 0.251 97 G HA3 0.229 4.189 3.960 -0.000 0.000 0.251 97 G C 0.882 175.775 174.900 -0.012 0.000 1.219 97 G CA 0.337 45.427 45.100 -0.016 0.000 0.943 97 G HN 0.374 nan 8.290 nan 0.000 0.465 98 G N 1.909 110.707 108.800 -0.005 0.000 2.179 98 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 98 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 98 G C 0.879 175.778 174.900 -0.001 0.000 0.977 98 G CA 0.652 45.752 45.100 -0.000 0.000 0.641 98 G HN 0.700 nan 8.290 nan 0.000 0.533 99 E N 0.495 120.693 120.200 -0.004 0.000 2.481 99 E HA 0.388 4.738 4.350 -0.000 0.000 0.195 99 E C 1.556 178.156 176.600 -0.000 0.000 1.047 99 E CA 0.390 56.788 56.400 -0.003 0.000 0.867 99 E CB 0.075 29.773 29.700 -0.004 0.000 0.858 99 E HN 1.546 nan 8.360 nan 0.000 0.513 100 G N 1.831 110.631 108.800 0.000 0.000 2.757 100 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.638 100 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.638 100 G C -0.577 174.324 174.900 0.001 0.000 1.344 100 G CA -0.557 44.544 45.100 0.002 0.000 0.855 100 G HN 0.233 nan 8.290 nan 0.000 0.537 101 Q N 0.146 119.948 119.800 0.002 0.000 2.364 101 Q HA 0.471 4.811 4.340 -0.000 0.000 0.267 101 Q C 1.037 177.039 176.000 0.004 0.000 0.999 101 Q CA 0.860 56.664 55.803 0.003 0.000 0.886 101 Q CB 0.269 29.009 28.738 0.003 0.000 1.243 101 Q HN 2.504 nan 8.270 nan 0.000 0.415 102 A N 4.539 127.362 122.820 0.004 0.000 2.136 102 A HA -0.133 4.187 4.320 -0.000 0.000 0.274 102 A C -2.000 175.590 177.584 0.010 0.000 1.388 102 A CA 0.180 52.222 52.037 0.008 0.000 0.741 102 A CB -1.259 17.748 19.000 0.011 0.000 1.173 102 A HN 0.831 nan 8.150 nan 0.000 0.329 103 P HA -0.175 nan 4.420 nan 0.000 0.216 103 P C 1.816 179.125 177.300 0.015 0.000 1.153 103 P CA 2.101 65.206 63.100 0.008 0.000 0.858 103 P CB -0.023 31.679 31.700 0.004 0.000 0.789 104 T N -0.758 113.809 114.554 0.022 0.000 2.746 104 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 104 T C 1.889 176.607 174.700 0.031 0.000 1.039 104 T CA 1.505 63.625 62.100 0.034 0.000 1.142 104 T CB -0.540 68.361 68.868 0.055 0.000 0.866 104 T HN 0.010 nan 8.240 nan 0.000 0.444 105 R N 1.443 121.959 120.500 0.028 0.000 2.096 105 R HA -0.107 4.233 4.340 -0.000 0.000 0.240 105 R C 2.418 178.728 176.300 0.017 0.000 1.139 105 R CA 1.751 57.864 56.100 0.022 0.000 0.952 105 R CB -0.585 29.727 30.300 0.020 0.000 0.854 105 R HN 0.514 nan 8.270 nan 0.000 0.436 106 Q N -0.805 119.004 119.800 0.014 0.000 2.061 106 Q HA -0.129 4.210 4.340 -0.000 0.000 0.204 106 Q C 2.146 178.153 176.000 0.012 0.000 0.984 106 Q CA 1.791 57.601 55.803 0.011 0.000 0.846 106 Q CB -0.278 28.465 28.738 0.009 0.000 0.902 106 Q HN 0.487 nan 8.270 nan 0.000 0.421 107 A N 0.360 123.189 122.820 0.015 0.000 1.902 107 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 107 A C 2.344 179.938 177.584 0.015 0.000 1.181 107 A CA 1.507 53.553 52.037 0.016 0.000 0.623 107 A CB -0.727 18.284 19.000 0.019 0.000 0.818 107 A HN 0.216 nan 8.150 nan 0.000 0.443 108 V N 0.063 119.987 119.914 0.016 0.000 2.270 108 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 108 V C 2.566 178.667 176.094 0.011 0.000 1.043 108 V CA 1.857 64.165 62.300 0.013 0.000 1.014 108 V CB -0.713 31.119 31.823 0.015 0.000 0.645 108 V HN 0.560 nan 8.190 nan 0.000 0.447 109 L N 0.400 121.629 121.223 0.011 0.000 2.093 109 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 109 L C 2.621 179.496 176.870 0.008 0.000 1.085 109 L CA 1.662 56.507 54.840 0.009 0.000 0.755 109 L CB -1.180 40.884 42.059 0.008 0.000 0.904 109 L HN 0.494 nan 8.230 nan 0.000 0.435 110 G N -0.327 108.479 108.800 0.009 0.000 2.470 110 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 110 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 110 G C 1.544 176.450 174.900 0.009 0.000 1.121 110 G CA 0.727 45.832 45.100 0.009 0.000 0.766 110 G HN 0.474 nan 8.290 nan 0.000 0.553 111 A N -0.399 122.427 122.820 0.010 0.000 2.238 111 A HA 0.474 4.794 4.320 -0.000 0.000 0.208 111 A C 2.031 179.620 177.584 0.009 0.000 1.177 111 A CA 1.220 53.263 52.037 0.010 0.000 0.804 111 A CB -0.400 18.607 19.000 0.012 0.000 0.823 111 A HN 1.526 nan 8.150 nan 0.000 0.482 112 G N -1.142 107.663 108.800 0.007 0.000 2.143 112 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.249 112 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.249 112 G C 0.153 175.056 174.900 0.005 0.000 0.981 112 G CA 0.319 45.423 45.100 0.006 0.000 0.665 112 G HN 0.435 nan 8.290 nan 0.000 0.528 113 L N 0.939 122.165 121.223 0.005 0.000 2.467 113 L HA 0.354 4.694 4.340 -0.000 0.000 0.270 113 L C -1.329 175.542 176.870 0.003 0.000 1.205 113 L CA -1.745 53.096 54.840 0.003 0.000 0.828 113 L CB 0.329 42.389 42.059 0.001 0.000 1.101 113 L HN -0.055 nan 8.230 nan 0.000 0.479 114 P HA -0.007 nan 4.420 nan 0.000 0.269 114 P C 0.531 177.833 177.300 0.003 0.000 1.209 114 P CA -0.258 62.843 63.100 0.002 0.000 0.776 114 P CB 0.417 32.117 31.700 0.000 0.000 0.876 115 I N 0.022 120.594 120.570 0.003 0.000 2.850 115 I HA -0.177 3.993 4.170 -0.000 0.000 0.266 115 I C 1.390 177.509 176.117 0.004 0.000 1.257 115 I CA 1.555 62.857 61.300 0.004 0.000 1.465 115 I CB -1.543 36.460 38.000 0.004 0.000 1.091 115 I HN 0.178 nan 8.210 nan 0.000 0.467 116 S N -0.995 114.707 115.700 0.003 0.000 2.603 116 S HA 0.109 4.579 4.470 -0.000 0.000 0.220 116 S C 0.859 175.460 174.600 0.002 0.000 0.967 116 S CA -0.145 58.056 58.200 0.002 0.000 0.920 116 S CB -1.271 61.930 63.200 0.001 0.000 0.773 116 S HN 0.466 nan 8.310 nan 0.000 0.529 117 T N 5.160 119.715 114.554 0.002 0.000 2.723 117 T HA 0.392 4.742 4.350 -0.000 0.000 0.297 117 T C -2.629 172.076 174.700 0.009 0.000 0.925 117 T CA -1.147 60.953 62.100 -0.000 0.000 1.030 117 T CB 0.801 69.668 68.868 -0.003 0.000 0.905 117 T HN 0.209 nan 8.240 nan 0.000 0.502 118 P HA 0.374 nan 4.420 nan 0.000 0.271 118 P C -0.787 176.543 177.300 0.050 0.000 1.218 118 P CA -0.524 62.595 63.100 0.032 0.000 0.780 118 P CB 0.479 32.202 31.700 0.038 0.000 0.901 119 C N 1.296 120.640 119.300 0.073 0.000 2.698 119 C HA 0.697 5.157 4.460 -0.000 0.000 0.309 119 C C -0.417 174.647 174.990 0.123 0.000 1.186 119 C CA -0.120 58.959 59.018 0.101 0.000 1.474 119 C CB 1.737 29.514 27.740 0.062 0.000 2.020 119 C HN 0.508 nan 8.230 nan 0.000 0.474 120 T N 1.803 116.465 114.554 0.180 0.000 2.952 120 T HA 0.515 4.865 4.350 -0.000 0.000 0.305 120 T C -0.555 174.169 174.700 0.039 0.000 1.064 120 T CA -0.318 61.826 62.100 0.073 0.000 1.008 120 T CB 1.813 70.671 68.868 -0.017 0.000 1.078 120 T HN 0.633 nan 8.240 nan 0.000 0.459 121 T N 3.713 118.262 114.554 -0.008 0.000 2.829 121 T HA 0.583 4.933 4.350 -0.000 0.000 0.282 121 T C -0.224 174.443 174.700 -0.056 0.000 0.990 121 T CA -0.695 61.397 62.100 -0.014 0.000 1.028 121 T CB 0.450 69.314 68.868 -0.006 0.000 0.951 121 T HN 0.313 nan 8.240 nan 0.000 0.460 122 I N 3.599 124.137 120.570 -0.053 0.000 2.433 122 I HA 0.437 4.607 4.170 -0.000 0.000 0.292 122 I C -0.037 176.050 176.117 -0.050 0.000 1.001 122 I CA -0.958 60.296 61.300 -0.077 0.000 1.119 122 I CB 1.630 39.576 38.000 -0.090 0.000 1.289 122 I HN 0.551 nan 8.210 nan 0.000 0.438 123 N N 5.379 124.048 118.700 -0.051 0.000 2.576 123 N HA 0.217 4.957 4.740 -0.000 0.000 0.269 123 N C -0.590 174.898 175.510 -0.037 0.000 1.058 123 N CA -0.259 52.766 53.050 -0.041 0.000 0.860 123 N CB 1.143 39.606 38.487 -0.040 0.000 1.249 123 N HN 0.588 nan 8.380 nan 0.000 0.525 124 K N 3.998 124.379 120.400 -0.032 0.000 3.167 124 K HA 0.250 4.570 4.320 -0.000 0.000 0.208 124 K C -0.425 176.158 176.600 -0.027 0.000 1.159 124 K CA -0.437 55.837 56.287 -0.022 0.000 1.018 124 K CB -0.069 32.424 32.500 -0.012 0.000 0.927 124 K HN 0.345 nan 8.250 nan 0.000 0.476 128 S N 0.448 116.150 115.700 0.004 0.000 2.365 128 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 128 S C 2.046 176.647 174.600 0.002 0.000 1.039 128 S CA 2.176 60.372 58.200 -0.007 0.000 1.033 128 S CB -0.462 62.727 63.200 -0.017 0.000 0.887 128 S HN 1.062 nan 8.310 nan 0.000 0.447 129 G N 0.755 109.564 108.800 0.016 0.000 2.422 129 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 129 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 129 G C 1.364 176.274 174.900 0.017 0.000 1.140 129 G CA 0.846 45.960 45.100 0.024 0.000 0.775 129 G HN 0.451 nan 8.290 nan 0.000 0.545 130 M N -0.318 119.291 119.600 0.014 0.000 2.193 130 M HA 0.131 4.611 4.480 -0.000 0.000 0.265 130 M C 2.471 178.744 176.300 -0.046 0.000 1.071 130 M CA 1.524 56.821 55.300 -0.005 0.000 1.140 130 M CB 0.049 32.658 32.600 0.016 0.000 1.369 130 M HN 0.146 nan 8.290 nan 0.000 0.423 131 K N 0.913 121.294 120.400 -0.032 0.000 2.097 131 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 131 K C 1.686 178.252 176.600 -0.057 0.000 1.049 131 K CA 1.767 58.021 56.287 -0.055 0.000 0.933 131 K CB -0.616 31.864 32.500 -0.032 0.000 0.717 131 K HN 0.421 nan 8.250 nan 0.000 0.442 132 A N 0.671 123.482 122.820 -0.016 0.000 1.908 132 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 132 A C 2.231 179.855 177.584 0.066 0.000 1.181 132 A CA 1.902 53.972 52.037 0.054 0.000 0.627 132 A CB -0.712 18.335 19.000 0.079 0.000 0.818 132 A HN 0.349 nan 8.150 nan 0.000 0.445 133 I N -0.941 119.616 120.570 -0.023 0.000 2.226 133 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 133 I C 2.737 178.722 176.117 -0.220 0.000 1.100 133 I CA 1.666 62.917 61.300 -0.081 0.000 1.374 133 I CB -0.358 37.595 38.000 -0.078 0.000 1.057 133 I HN 0.335 nan 8.210 nan 0.000 0.413 134 M N -0.362 119.011 119.600 -0.378 0.000 2.086 134 M HA -0.245 4.235 4.480 -0.000 0.000 0.261 134 M C 2.454 178.507 176.300 -0.413 0.000 1.067 134 M CA 2.055 56.854 55.300 -0.836 0.000 1.116 134 M CB -0.375 31.782 32.600 -0.738 0.000 1.348 134 M HN 0.185 nan 8.290 nan 0.000 0.407 135 M N -0.344 119.187 119.600 -0.114 0.000 2.117 135 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 135 M C 2.453 178.914 176.300 0.268 0.000 1.065 135 M CA 1.711 57.064 55.300 0.089 0.000 1.114 135 M CB -0.572 32.049 32.600 0.035 0.000 1.361 135 M HN 0.384 nan 8.290 nan 0.000 0.408 136 A N -0.298 122.674 122.820 0.252 0.000 1.902 136 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 136 A C 2.270 179.854 177.584 0.002 0.000 1.181 136 A CA 2.093 54.145 52.037 0.025 0.000 0.623 136 A CB -0.793 18.134 19.000 -0.122 0.000 0.818 136 A HN 0.452 nan 8.150 nan 0.000 0.443 137 S N -0.223 115.466 115.700 -0.018 0.000 2.382 137 S HA -0.221 4.249 4.470 -0.000 0.000 0.228 137 S C 2.062 176.739 174.600 0.129 0.000 1.027 137 S CA 1.601 59.828 58.200 0.046 0.000 0.991 137 S CB -0.329 62.912 63.200 0.068 0.000 0.823 137 S HN 0.716 nan 8.310 nan 0.000 0.469 138 Q N 0.619 120.512 119.800 0.156 0.000 2.084 138 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 138 Q C 2.471 178.522 176.000 0.086 0.000 0.978 138 Q CA 1.433 57.337 55.803 0.169 0.000 0.844 138 Q CB -0.296 28.555 28.738 0.188 0.000 0.898 138 Q HN 0.508 nan 8.270 nan 0.000 0.426 139 S N 0.512 116.274 115.700 0.104 0.000 2.356 139 S HA -0.131 4.339 4.470 -0.000 0.000 0.223 139 S C 1.904 176.508 174.600 0.007 0.000 1.032 139 S CA 0.940 59.194 58.200 0.090 0.000 1.005 139 S CB -0.176 63.096 63.200 0.119 0.000 0.867 139 S HN 0.288 nan 8.310 nan 0.000 0.449 140 L N 0.615 121.842 121.223 0.007 0.000 2.046 140 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 140 L C 2.788 179.645 176.870 -0.021 0.000 1.077 140 L CA 1.541 56.377 54.840 -0.007 0.000 0.747 140 L CB -0.503 41.555 42.059 -0.001 0.000 0.896 140 L HN 0.365 nan 8.230 nan 0.000 0.432 141 M N -1.271 118.326 119.600 -0.004 0.000 2.149 141 M HA -0.250 4.230 4.480 -0.000 0.000 0.261 141 M C 2.260 178.513 176.300 -0.079 0.000 1.064 141 M CA 1.421 56.711 55.300 -0.016 0.000 1.102 141 M CB -0.586 32.029 32.600 0.025 0.000 1.369 141 M HN 0.370 nan 8.290 nan 0.000 0.408 142 C N 0.192 119.392 119.300 -0.167 0.000 2.472 142 C HA 0.132 4.592 4.460 -0.000 0.000 0.278 142 C C 1.774 176.571 174.990 -0.321 0.000 1.447 142 C CA 0.628 59.433 59.018 -0.356 0.000 1.773 142 C CB -1.603 25.654 27.740 -0.804 0.000 1.793 142 C HN 0.863 nan 8.230 nan 0.000 0.544 143 G N -0.106 108.600 108.800 -0.158 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 0.302 175.233 174.900 0.051 0.000 1.008 143 G CA 0.756 45.828 45.100 -0.045 0.000 0.724 143 G HN 0.754 nan 8.290 nan 0.000 0.514 144 H N -0.868 118.211 119.070 0.014 0.000 2.512 144 H HA 0.160 4.716 4.556 0.000 0.000 0.279 144 H C 1.199 176.527 175.328 0.000 0.000 0.999 144 H CA 1.005 57.061 56.048 0.013 0.000 1.283 144 H CB 0.312 30.089 29.762 0.025 0.000 1.421 144 H HN 0.391 nan 8.280 nan 0.000 0.554 145 Q N 0.220 120.082 119.800 0.104 0.000 2.456 145 Q HA 0.057 4.397 4.340 -0.000 0.000 0.284 145 Q C -0.367 175.640 176.000 0.011 0.000 1.061 145 Q CA -0.318 55.506 55.803 0.035 0.000 0.799 145 Q CB 2.087 30.822 28.738 -0.005 0.000 1.445 145 Q HN 0.341 nan 8.270 nan 0.000 0.411 146 D N -1.276 119.124 120.400 -0.000 0.000 2.423 146 D HA 0.116 4.756 4.640 -0.000 0.000 0.212 146 D C 0.231 176.521 176.300 -0.017 0.000 1.060 146 D CA 0.333 54.329 54.000 -0.007 0.000 0.872 146 D CB 0.809 41.608 40.800 -0.002 0.000 1.012 146 D HN 0.135 nan 8.370 nan 0.000 0.503 147 V N 0.861 120.760 119.914 -0.026 0.000 2.686 147 V HA 0.521 4.641 4.120 -0.000 0.000 0.306 147 V C -0.499 175.561 176.094 -0.057 0.000 1.065 147 V CA -0.597 61.682 62.300 -0.035 0.000 0.894 147 V CB 1.947 33.755 31.823 -0.026 0.000 1.004 147 V HN 0.067 nan 8.190 nan 0.000 0.424 148 M N 3.415 122.972 119.600 -0.072 0.000 2.631 148 M HA 0.655 5.135 4.480 -0.000 0.000 0.288 148 M C -1.409 174.838 176.300 -0.088 0.000 1.260 148 M CA -0.927 54.305 55.300 -0.112 0.000 0.842 148 M CB 2.813 35.299 32.600 -0.190 0.000 1.743 148 M HN 0.449 nan 8.290 nan 0.000 0.461 149 V N 1.415 121.273 119.914 -0.092 0.000 2.513 149 V HA 0.963 5.083 4.120 -0.000 0.000 0.299 149 V C -1.179 174.879 176.094 -0.060 0.000 1.035 149 V CA -0.146 62.121 62.300 -0.055 0.000 0.889 149 V CB 1.482 33.289 31.823 -0.027 0.000 0.988 149 V HN 0.937 nan 8.190 nan 0.000 0.440 150 A N 4.221 127.025 122.820 -0.025 0.000 2.515 150 A HA 1.045 5.365 4.320 -0.000 0.000 0.298 150 A C -0.058 177.541 177.584 0.025 0.000 1.059 150 A CA 0.129 52.171 52.037 0.010 0.000 0.698 150 A CB 1.911 20.913 19.000 0.004 0.000 1.289 150 A HN 1.898 nan 8.150 nan 0.000 0.404 151 G N -0.656 108.170 108.800 0.044 0.000 0.000 151 G HA2 0.734 4.694 3.960 -0.000 0.000 0.000 151 G HA3 0.734 4.694 3.960 -0.000 0.000 0.000 151 G C -0.330 174.594 174.900 0.041 0.000 0.000 151 G CA 0.413 45.537 45.100 0.039 0.000 0.000 151 G HN 1.986 nan 8.290 nan 0.000 0.000 152 G N -0.702 108.120 108.800 0.037 0.000 2.698 152 G HA2 0.757 4.717 3.960 -0.000 0.000 0.293 152 G HA3 0.757 4.717 3.960 -0.000 0.000 0.293 152 G C -0.774 174.142 174.900 0.027 0.000 1.437 152 G CA 0.034 45.152 45.100 0.030 0.000 0.852 152 G HN 1.534 nan 8.290 nan 0.000 0.499 153 M N -0.330 119.280 119.600 0.017 0.000 2.465 153 M HA 0.911 5.391 4.480 -0.000 0.000 0.284 153 M C -1.820 174.480 176.300 0.001 0.000 1.212 153 M CA -0.938 54.370 55.300 0.014 0.000 0.910 153 M CB 2.762 35.371 32.600 0.015 0.000 1.725 153 M HN 0.493 nan 8.290 nan 0.000 0.477 154 E N 0.748 120.948 120.200 0.001 0.000 2.381 154 E HA 0.494 4.844 4.350 -0.000 0.000 0.286 154 E C -1.974 174.629 176.600 0.004 0.000 0.960 154 E CA -0.199 56.196 56.400 -0.009 0.000 0.793 154 E CB 2.489 32.170 29.700 -0.032 0.000 1.225 154 E HN 0.735 nan 8.360 nan 0.000 0.420 155 S N 4.847 120.550 115.700 0.007 0.000 2.542 155 S HA 0.288 4.758 4.470 -0.000 0.000 0.245 155 S C 0.598 175.222 174.600 0.040 0.000 1.325 155 S CA -0.384 57.829 58.200 0.021 0.000 1.176 155 S CB 0.109 63.315 63.200 0.009 0.000 1.045 155 S HN 0.703 nan 8.310 nan 0.000 0.481 156 M N 2.011 121.658 119.600 0.079 0.000 2.296 156 M HA -0.041 4.439 4.480 -0.000 0.000 0.265 156 M C 2.198 178.663 176.300 0.275 0.000 1.064 156 M CA 1.021 56.405 55.300 0.140 0.000 1.109 156 M CB -0.332 32.335 32.600 0.112 0.000 1.396 156 M HN 0.561 nan 8.290 nan 0.000 0.430 157 S N 0.816 116.624 115.700 0.179 0.000 2.400 157 S HA -0.083 4.387 4.470 -0.000 0.000 0.232 157 S C 1.399 175.965 174.600 -0.056 0.000 1.025 157 S CA 1.078 59.237 58.200 -0.068 0.000 0.993 157 S CB -0.318 62.799 63.200 -0.137 0.000 0.808 157 S HN 0.509 nan 8.310 nan 0.000 0.478 158 N N 0.998 119.694 118.700 -0.007 0.000 2.270 158 N HA 0.132 4.872 4.740 -0.000 0.000 0.198 158 N C -0.422 175.080 175.510 -0.013 0.000 1.117 158 N CA 0.081 53.121 53.050 -0.016 0.000 0.845 158 N CB 0.471 38.949 38.487 -0.015 0.000 0.980 158 N HN 0.160 nan 8.380 nan 0.000 0.486 159 V N 4.389 124.298 119.914 -0.007 0.000 2.529 159 V HA 0.095 4.215 4.120 -0.000 0.000 0.292 159 V C -1.456 174.569 176.094 -0.114 0.000 1.028 159 V CA -0.722 61.550 62.300 -0.046 0.000 1.074 159 V CB 0.754 32.550 31.823 -0.044 0.000 0.958 159 V HN 0.136 nan 8.190 nan 0.000 0.481 160 P HA 0.368 nan 4.420 nan 0.000 0.284 160 P C -1.260 175.900 177.300 -0.233 0.000 1.292 160 P CA -0.583 62.455 63.100 -0.102 0.000 0.800 160 P CB 0.827 32.528 31.700 0.002 0.000 1.188 161 Y N -1.197 119.116 120.300 0.022 0.000 2.403 161 Y HA 0.433 4.983 4.550 0.000 0.000 0.323 161 Y C 0.704 176.610 175.900 0.011 0.000 1.226 161 Y CA -0.511 57.601 58.100 0.019 0.000 1.235 161 Y CB 1.332 39.803 38.460 0.020 0.000 1.248 161 Y HN 0.102 nan 8.280 nan 0.000 0.489 162 V N 0.652 120.665 119.914 0.166 0.000 2.680 162 V HA 0.638 4.758 4.120 -0.000 0.000 0.309 162 V C -0.678 175.462 176.094 0.077 0.000 1.052 162 V CA -1.162 61.191 62.300 0.090 0.000 0.908 162 V CB 1.896 33.747 31.823 0.047 0.000 1.001 162 V HN 0.867 nan 8.190 nan 0.000 0.431 163 M N 3.592 123.222 119.600 0.051 0.000 2.321 163 M HA 0.573 5.053 4.480 -0.000 0.000 0.315 163 M C -0.692 175.623 176.300 0.025 0.000 1.052 163 M CA -0.495 54.825 55.300 0.034 0.000 0.936 163 M CB 1.616 34.231 32.600 0.026 0.000 1.639 163 M HN 0.871 nan 8.290 nan 0.000 0.433 164 N N 3.598 122.311 118.700 0.020 0.000 2.454 164 N HA 0.067 4.807 4.740 -0.000 0.000 0.254 164 N C -0.555 174.963 175.510 0.014 0.000 1.228 164 N CA 0.170 53.230 53.050 0.015 0.000 0.900 164 N CB 0.527 39.022 38.487 0.014 0.000 1.089 164 N HN 0.628 nan 8.380 nan 0.000 0.449 165 R N 0.696 121.203 120.500 0.012 0.000 2.491 165 R HA 0.439 4.779 4.340 -0.000 0.000 0.283 165 R C 0.519 176.825 176.300 0.011 0.000 1.072 165 R CA 0.319 56.426 56.100 0.010 0.000 1.048 165 R CB -0.022 30.283 30.300 0.009 0.000 0.983 165 R HN 0.757 nan 8.270 nan 0.000 0.450 166 G N 1.449 110.256 108.800 0.011 0.000 2.293 166 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.282 166 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.282 166 G C -1.343 173.565 174.900 0.014 0.000 1.299 166 G CA -0.364 44.744 45.100 0.012 0.000 1.018 166 G HN 0.720 nan 8.290 nan 0.000 0.478 167 S N -0.229 115.481 115.700 0.016 0.000 2.537 167 S HA 0.591 5.061 4.470 -0.000 0.000 0.275 167 S C 0.588 175.201 174.600 0.022 0.000 1.272 167 S CA 0.484 58.696 58.200 0.019 0.000 1.050 167 S CB 1.191 64.404 63.200 0.022 0.000 0.961 167 S HN 1.887 nan 8.310 nan 0.000 0.496 168 T N 0.761 115.328 114.554 0.022 0.000 2.853 168 T HA 0.382 4.732 4.350 -0.000 0.000 0.298 168 T C -2.554 172.165 174.700 0.033 0.000 0.978 168 T CA -1.246 60.865 62.100 0.019 0.000 1.152 168 T CB -0.628 68.246 68.868 0.009 0.000 0.914 168 T HN 0.474 nan 8.240 nan 0.000 0.539 169 P HA 0.161 nan 4.420 nan 0.000 0.276 169 P C -0.562 176.779 177.300 0.068 0.000 1.230 169 P CA -0.704 62.431 63.100 0.057 0.000 0.776 169 P CB 0.151 31.876 31.700 0.041 0.000 0.888 170 Y N 2.325 122.626 120.300 0.002 0.000 2.810 170 Y HA 0.204 4.754 4.550 -0.000 0.000 0.332 170 Y C 1.625 177.526 175.900 0.002 0.000 1.243 170 Y CA 2.078 60.178 58.100 0.002 0.000 1.537 170 Y CB -0.204 38.257 38.460 0.002 0.000 1.265 170 Y HN 0.821 nan 8.280 nan 0.000 0.572 171 G N 2.299 110.687 108.800 -0.687 0.000 2.194 171 G HA2 0.133 4.093 3.960 -0.000 0.000 0.236 171 G HA3 0.133 4.093 3.960 -0.000 0.000 0.236 171 G C 0.645 175.413 174.900 -0.221 0.000 0.987 171 G CA 0.209 45.025 45.100 -0.473 0.000 0.635 171 G HN 2.178 nan 8.290 nan 0.000 0.520 172 G N -2.353 106.352 108.800 -0.159 0.000 2.566 172 G HA2 0.413 4.373 3.960 -0.000 0.000 0.599 172 G HA3 0.413 4.373 3.960 -0.000 0.000 0.599 172 G C -0.491 174.379 174.900 -0.050 0.000 1.292 172 G CA 0.453 45.497 45.100 -0.093 0.000 0.922 172 G HN 1.864 nan 8.290 nan 0.000 0.514 173 V N -0.174 119.719 119.914 -0.035 0.000 3.147 173 V HA 0.748 4.868 4.120 -0.000 0.000 0.299 173 V C -0.509 175.576 176.094 -0.015 0.000 1.302 173 V CA -0.385 61.905 62.300 -0.016 0.000 1.015 173 V CB 2.016 33.836 31.823 -0.006 0.000 1.086 173 V HN 1.143 nan 8.190 nan 0.000 0.437 174 K N 5.342 125.741 120.400 -0.002 0.000 2.253 174 K HA 0.518 4.838 4.320 -0.000 0.000 0.277 174 K C -0.889 175.724 176.600 0.020 0.000 1.053 174 K CA -0.552 55.738 56.287 0.004 0.000 0.892 174 K CB 0.768 33.277 32.500 0.015 0.000 1.102 174 K HN 0.691 nan 8.250 nan 0.000 0.469 175 L N 4.749 125.981 121.223 0.016 0.000 2.418 175 L HA 0.132 4.472 4.340 -0.000 0.000 0.274 175 L C 0.515 177.462 176.870 0.128 0.000 1.135 175 L CA 0.067 54.939 54.840 0.054 0.000 0.870 175 L CB 0.250 42.323 42.059 0.024 0.000 1.154 175 L HN 0.572 nan 8.230 nan 0.000 0.462 176 E N 2.076 122.356 120.200 0.133 0.000 2.366 176 E HA 0.061 4.410 4.350 -0.000 0.000 0.266 176 E C -0.589 176.138 176.600 0.212 0.000 1.051 176 E CA -0.584 55.904 56.400 0.147 0.000 0.884 176 E CB 1.216 30.960 29.700 0.073 0.000 1.006 176 E HN 0.406 nan 8.360 nan 0.000 0.417 177 D N 2.750 123.253 120.400 0.171 0.000 2.325 177 D HA 0.034 4.674 4.640 -0.000 0.000 0.251 177 D C 0.858 177.108 176.300 -0.084 0.000 1.196 177 D CA 0.007 53.980 54.000 -0.045 0.000 0.866 177 D CB 0.907 41.712 40.800 0.009 0.000 1.101 177 D HN 0.429 nan 8.370 nan 0.000 0.476 178 L N 4.204 125.342 121.223 -0.143 0.000 2.265 178 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 178 L C 2.249 179.061 176.870 -0.097 0.000 1.117 178 L CA 0.488 55.271 54.840 -0.094 0.000 0.782 178 L CB -0.134 41.874 42.059 -0.084 0.000 0.914 178 L HN 0.559 nan 8.230 nan 0.000 0.441 179 I N -0.839 119.661 120.570 -0.116 0.000 2.163 179 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 179 I C 2.433 178.494 176.117 -0.093 0.000 1.085 179 I CA 1.234 62.471 61.300 -0.105 0.000 1.347 179 I CB -0.339 37.593 38.000 -0.114 0.000 1.044 179 I HN 0.033 nan 8.210 nan 0.000 0.408 180 V N 0.814 120.693 119.914 -0.059 0.000 2.307 180 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 180 V C 2.504 178.563 176.094 -0.058 0.000 1.045 180 V CA 1.909 64.190 62.300 -0.032 0.000 1.024 180 V CB -0.678 31.168 31.823 0.038 0.000 0.651 180 V HN 0.388 nan 8.190 nan 0.000 0.449 181 K N -0.379 119.994 120.400 -0.045 0.000 2.031 181 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 181 K C 1.699 178.255 176.600 -0.074 0.000 1.049 181 K CA 1.804 58.062 56.287 -0.047 0.000 0.939 181 K CB -0.062 32.422 32.500 -0.027 0.000 0.717 181 K HN 0.418 nan 8.250 nan 0.000 0.438 182 D N -1.245 119.108 120.400 -0.078 0.000 2.324 182 D HA 0.030 4.670 4.640 -0.000 0.000 0.212 182 D C 1.612 177.848 176.300 -0.106 0.000 0.984 182 D CA 0.779 54.728 54.000 -0.085 0.000 0.885 182 D CB 0.262 41.020 40.800 -0.071 0.000 0.996 182 D HN 0.386 nan 8.370 nan 0.000 0.505 183 G N 0.098 108.826 108.800 -0.119 0.000 2.437 183 G HA2 0.022 3.982 3.960 -0.000 0.000 0.212 183 G HA3 0.022 3.982 3.960 -0.000 0.000 0.212 183 G C 1.338 176.126 174.900 -0.186 0.000 1.174 183 G CA 0.125 45.138 45.100 -0.145 0.000 0.811 183 G HN 0.220 nan 8.290 nan 0.000 0.537 184 L N 0.470 121.561 121.223 -0.220 0.000 2.966 184 L HA 0.270 4.610 4.340 -0.000 0.000 0.262 184 L C -0.018 176.602 176.870 -0.418 0.000 1.165 184 L CA 0.029 54.648 54.840 -0.369 0.000 0.978 184 L CB 1.055 42.820 42.059 -0.491 0.000 1.337 184 L HN -0.051 nan 8.230 nan 0.000 0.563 185 T N 0.068 114.481 114.554 -0.236 0.000 2.767 185 T HA 0.177 4.527 4.350 -0.000 0.000 0.284 185 T C -0.536 174.090 174.700 -0.122 0.000 0.973 185 T CA -0.315 61.695 62.100 -0.151 0.000 0.996 185 T CB 1.963 70.777 68.868 -0.089 0.000 0.927 185 T HN -0.032 nan 8.240 nan 0.000 0.456 186 D N 2.437 122.796 120.400 -0.069 0.000 2.383 186 D HA 0.136 4.776 4.640 -0.000 0.000 0.252 186 D C 1.225 177.438 176.300 -0.145 0.000 1.166 186 D CA -0.231 53.741 54.000 -0.046 0.000 0.879 186 D CB 0.925 41.774 40.800 0.081 0.000 1.164 186 D HN 0.157 nan 8.370 nan 0.000 0.462 187 V N 3.995 123.688 119.914 -0.367 0.000 2.407 187 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 187 V C 1.243 177.023 176.094 -0.523 0.000 1.055 187 V CA 1.636 63.589 62.300 -0.578 0.000 1.049 187 V CB -0.862 30.402 31.823 -0.932 0.000 0.662 187 V HN 0.672 nan 8.190 nan 0.000 0.455 188 Y N -0.348 119.961 120.300 0.015 0.000 2.347 188 Y HA 0.099 4.649 4.550 -0.000 0.000 0.294 188 Y C 2.359 178.270 175.900 0.020 0.000 1.117 188 Y CA 0.699 58.809 58.100 0.016 0.000 1.184 188 Y CB -0.434 38.036 38.460 0.018 0.000 1.047 188 Y HN 0.224 nan 8.280 nan 0.000 0.546 189 N N 0.508 119.295 118.700 0.146 0.000 2.392 189 N HA -0.034 4.706 4.740 -0.000 0.000 0.177 189 N C -0.086 175.456 175.510 0.053 0.000 1.066 189 N CA 0.436 53.544 53.050 0.096 0.000 0.895 189 N CB 0.079 38.627 38.487 0.102 0.000 0.988 189 N HN 0.234 nan 8.380 nan 0.000 0.457 190 K N 0.945 121.357 120.400 0.020 0.000 3.077 190 K HA -0.166 4.154 4.320 -0.000 0.000 0.264 190 K C -0.327 176.296 176.600 0.038 0.000 1.008 190 K CA 0.512 56.804 56.287 0.009 0.000 0.740 190 K CB -1.860 30.646 32.500 0.010 0.000 1.273 190 K HN 0.471 nan 8.250 nan 0.000 0.477 191 I N -4.407 116.194 120.570 0.052 0.000 3.074 191 I HA 0.439 4.609 4.170 -0.000 0.000 0.310 191 I C 0.470 176.649 176.117 0.104 0.000 1.153 191 I CA -1.324 60.030 61.300 0.089 0.000 0.993 191 I CB 1.723 39.773 38.000 0.083 0.000 1.237 191 I HN -0.023 nan 8.210 nan 0.000 0.443 192 H N 3.860 122.959 119.070 0.048 0.000 2.771 192 H HA 0.198 4.754 4.556 -0.000 0.000 0.364 192 H C 0.770 176.074 175.328 -0.040 0.000 1.133 192 H CA 0.096 56.158 56.048 0.022 0.000 1.423 192 H CB 1.423 31.239 29.762 0.091 0.000 1.425 192 H HN 0.698 nan 8.280 nan 0.000 0.606 193 M N 3.025 122.617 119.600 -0.013 0.000 2.144 193 M HA -0.140 4.340 4.480 -0.000 0.000 0.260 193 M C 2.270 178.611 176.300 0.068 0.000 1.067 193 M CA 1.576 57.012 55.300 0.227 0.000 1.095 193 M CB -1.472 31.276 32.600 0.248 0.000 1.365 193 M HN 0.775 nan 8.290 nan 0.000 0.406 194 G N -0.700 107.977 108.800 -0.206 0.000 2.432 194 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.219 194 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.219 194 G C 1.680 176.151 174.900 -0.715 0.000 1.135 194 G CA 1.052 45.390 45.100 -1.269 0.000 0.767 194 G HN 0.503 nan 8.290 nan 0.000 0.550 195 S N -0.334 115.177 115.700 -0.315 0.000 2.436 195 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 195 S C 2.383 176.905 174.600 -0.129 0.000 1.014 195 S CA 0.843 58.981 58.200 -0.103 0.000 0.950 195 S CB -0.276 62.946 63.200 0.036 0.000 0.784 195 S HN 0.529 nan 8.310 nan 0.000 0.504 196 C N 2.104 121.330 119.300 -0.123 0.000 2.429 196 C HA 0.017 4.476 4.460 -0.000 0.000 0.277 196 C C 3.067 177.828 174.990 -0.382 0.000 1.262 196 C CA 0.483 59.396 59.018 -0.175 0.000 1.733 196 C CB -1.532 26.187 27.740 -0.035 0.000 2.010 196 C HN 0.672 nan 8.230 nan 0.000 0.483 197 A N 0.697 123.199 122.820 -0.531 0.000 1.940 197 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 197 A C 2.113 179.480 177.584 -0.361 0.000 1.176 197 A CA 1.632 53.312 52.037 -0.596 0.000 0.631 197 A CB -0.467 17.920 19.000 -1.022 0.000 0.814 197 A HN 0.609 nan 8.150 nan 0.000 0.446 198 E N -0.104 119.928 120.200 -0.280 0.000 2.118 198 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 198 E C 1.840 178.366 176.600 -0.123 0.000 0.992 198 E CA 1.488 57.799 56.400 -0.148 0.000 0.804 198 E CB -0.473 29.181 29.700 -0.077 0.000 0.741 198 E HN 0.729 nan 8.360 nan 0.000 0.458 199 N N 0.161 118.779 118.700 -0.137 0.000 2.120 199 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 199 N C 1.720 177.160 175.510 -0.117 0.000 1.024 199 N CA 2.010 54.995 53.050 -0.108 0.000 0.852 199 N CB -0.092 38.333 38.487 -0.103 0.000 1.003 199 N HN -0.021 nan 8.380 nan 0.000 0.424 200 T N -0.310 114.145 114.554 -0.166 0.000 2.777 200 T HA -0.009 4.341 4.350 -0.000 0.000 0.266 200 T C 1.826 176.456 174.700 -0.117 0.000 1.040 200 T CA 1.145 63.154 62.100 -0.151 0.000 1.141 200 T CB -0.571 68.173 68.868 -0.206 0.000 0.868 200 T HN 0.420 nan 8.240 nan 0.000 0.444 201 A N 1.682 124.429 122.820 -0.122 0.000 1.908 201 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 201 A C 2.222 179.769 177.584 -0.061 0.000 1.181 201 A CA 2.044 54.030 52.037 -0.085 0.000 0.627 201 A CB -0.527 18.426 19.000 -0.078 0.000 0.818 201 A HN 0.477 nan 8.150 nan 0.000 0.445 202 K N -0.278 120.086 120.400 -0.060 0.000 2.001 202 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 202 K C 2.058 178.633 176.600 -0.041 0.000 1.048 202 K CA 1.533 57.794 56.287 -0.043 0.000 0.932 202 K CB -0.204 32.273 32.500 -0.038 0.000 0.715 202 K HN 0.415 nan 8.250 nan 0.000 0.437 203 K N 0.338 120.709 120.400 -0.049 0.000 2.097 203 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 203 K C 1.789 178.365 176.600 -0.041 0.000 1.049 203 K CA 1.188 57.450 56.287 -0.042 0.000 0.933 203 K CB 0.010 32.483 32.500 -0.045 0.000 0.717 203 K HN 0.229 nan 8.250 nan 0.000 0.442 204 L N 0.785 121.977 121.223 -0.051 0.000 2.667 204 L HA 0.097 4.437 4.340 -0.000 0.000 0.232 204 L C -0.400 176.444 176.870 -0.042 0.000 1.138 204 L CA -0.229 54.582 54.840 -0.049 0.000 0.921 204 L CB -0.113 41.909 42.059 -0.062 0.000 1.180 204 L HN 0.215 nan 8.230 nan 0.000 0.487 205 N N 1.393 120.071 118.700 -0.037 0.000 2.738 205 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 205 N C -0.398 175.095 175.510 -0.028 0.000 1.047 205 N CA 0.816 53.849 53.050 -0.029 0.000 0.707 205 N CB -1.337 37.136 38.487 -0.023 0.000 0.937 205 N HN 0.341 nan 8.380 nan 0.000 0.545 206 I N 0.518 121.067 120.570 -0.034 0.000 2.306 206 I HA 0.396 4.566 4.170 -0.000 0.000 0.288 206 I C 0.959 177.066 176.117 -0.017 0.000 1.036 206 I CA -0.453 60.830 61.300 -0.030 0.000 1.221 206 I CB 1.238 39.211 38.000 -0.046 0.000 1.385 206 I HN 0.189 nan 8.210 nan 0.000 0.472 207 A N 5.224 128.042 122.820 -0.004 0.000 2.287 207 A HA 0.390 4.710 4.320 -0.000 0.000 0.273 207 A C 1.417 179.012 177.584 0.019 0.000 1.091 207 A CA -0.444 51.595 52.037 0.005 0.000 0.817 207 A CB 0.586 19.589 19.000 0.006 0.000 1.069 207 A HN 0.830 nan 8.150 nan 0.000 0.492 208 R N 0.789 121.303 120.500 0.024 0.000 2.134 208 R HA -0.209 4.131 4.340 -0.000 0.000 0.248 208 R C 1.250 177.578 176.300 0.046 0.000 1.143 208 R CA 2.819 58.942 56.100 0.039 0.000 0.957 208 R CB -0.623 29.698 30.300 0.034 0.000 0.867 208 R HN 0.801 nan 8.270 nan 0.000 0.441 209 N N 0.319 119.040 118.700 0.035 0.000 2.188 209 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 209 N C 1.534 177.071 175.510 0.044 0.000 1.018 209 N CA 1.498 54.569 53.050 0.035 0.000 0.858 209 N CB -0.270 38.231 38.487 0.023 0.000 0.989 209 N HN 0.524 nan 8.380 nan 0.000 0.426 210 E N 0.812 121.037 120.200 0.042 0.000 2.072 210 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 210 E C 1.670 178.325 176.600 0.092 0.000 0.985 210 E CA 0.885 57.316 56.400 0.053 0.000 0.801 210 E CB 0.130 29.850 29.700 0.032 0.000 0.750 210 E HN 0.401 nan 8.360 nan 0.000 0.452 211 Q N 0.181 120.033 119.800 0.087 0.000 2.084 211 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 211 Q C 1.817 177.920 176.000 0.172 0.000 0.978 211 Q CA 1.504 57.384 55.803 0.128 0.000 0.844 211 Q CB 0.011 28.811 28.738 0.104 0.000 0.898 211 Q HN 0.277 nan 8.270 nan 0.000 0.426 212 D N 0.433 120.909 120.400 0.127 0.000 2.117 212 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 212 D C 1.740 178.093 176.300 0.089 0.000 0.987 212 D CA 1.341 55.411 54.000 0.117 0.000 0.829 212 D CB -0.213 40.635 40.800 0.080 0.000 0.961 212 D HN 0.268 nan 8.370 nan 0.000 0.460 213 A N -0.045 122.817 122.820 0.069 0.000 1.902 213 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 213 A C 2.196 179.796 177.584 0.028 0.000 1.181 213 A CA 1.234 53.285 52.037 0.023 0.000 0.623 213 A CB -1.078 17.936 19.000 0.023 0.000 0.818 213 A HN 0.339 nan 8.150 nan 0.000 0.443 214 Y N 0.608 120.919 120.300 0.019 0.000 2.165 214 Y HA -0.146 4.404 4.550 -0.000 0.000 0.286 214 Y C 2.657 178.589 175.900 0.054 0.000 1.155 214 Y CA 1.492 59.608 58.100 0.027 0.000 1.164 214 Y CB -0.403 38.075 38.460 0.030 0.000 0.978 214 Y HN 0.319 nan 8.280 nan 0.000 0.513 215 A N 0.283 123.216 122.820 0.188 0.000 1.873 215 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 215 A C 2.262 179.973 177.584 0.211 0.000 1.186 215 A CA 1.901 54.070 52.037 0.221 0.000 0.616 215 A CB -1.140 18.051 19.000 0.318 0.000 0.823 215 A HN 0.565 nan 8.150 nan 0.000 0.442 216 I N 0.224 120.848 120.570 0.090 0.000 2.208 216 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 216 I C 2.429 178.465 176.117 -0.135 0.000 1.097 216 I CA 1.838 63.074 61.300 -0.107 0.000 1.363 216 I CB -0.497 37.252 38.000 -0.418 0.000 1.051 216 I HN 0.592 nan 8.210 nan 0.000 0.413 217 N N 0.244 118.831 118.700 -0.189 0.000 2.104 217 N HA -0.251 4.489 4.740 -0.000 0.000 0.190 217 N C 1.938 177.330 175.510 -0.196 0.000 1.024 217 N CA 1.969 54.883 53.050 -0.227 0.000 0.853 217 N CB -0.152 38.130 38.487 -0.342 0.000 1.008 217 N HN 0.209 nan 8.380 nan 0.000 0.424 218 S N -1.338 114.199 115.700 -0.272 0.000 2.356 218 S HA -0.140 4.330 4.470 -0.000 0.000 0.223 218 S C 1.739 176.316 174.600 -0.038 0.000 1.032 218 S CA 1.009 59.087 58.200 -0.203 0.000 1.005 218 S CB -0.702 62.364 63.200 -0.223 0.000 0.867 218 S HN 0.505 nan 8.310 nan 0.000 0.449 219 Y N 1.965 122.326 120.300 0.102 0.000 2.165 219 Y HA -0.118 4.432 4.550 -0.000 0.000 0.286 219 Y C 3.020 179.080 175.900 0.267 0.000 1.155 219 Y CA 1.885 60.136 58.100 0.253 0.000 1.164 219 Y CB -1.125 37.590 38.460 0.425 0.000 0.978 219 Y HN 0.285 nan 8.280 nan 0.000 0.513 220 T N -0.320 114.444 114.554 0.349 0.000 2.746 220 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 220 T C 1.935 176.724 174.700 0.147 0.000 1.039 220 T CA 1.462 63.712 62.100 0.249 0.000 1.142 220 T CB -0.199 68.727 68.868 0.097 0.000 0.866 220 T HN 0.283 nan 8.240 nan 0.000 0.444 221 R N 0.824 121.367 120.500 0.071 0.000 2.081 221 R HA -0.002 4.338 4.340 -0.000 0.000 0.235 221 R C 2.936 179.262 176.300 0.044 0.000 1.131 221 R CA 1.369 57.489 56.100 0.032 0.000 0.960 221 R CB -0.309 29.983 30.300 -0.014 0.000 0.856 221 R HN 0.228 nan 8.270 nan 0.000 0.436 222 S N 0.786 116.519 115.700 0.055 0.000 2.356 222 S HA -0.162 4.308 4.470 -0.000 0.000 0.223 222 S C 1.799 176.362 174.600 -0.061 0.000 1.032 222 S CA 1.245 59.454 58.200 0.015 0.000 1.005 222 S CB -0.093 63.107 63.200 -0.001 0.000 0.867 222 S HN 0.305 nan 8.310 nan 0.000 0.449 223 K N 1.399 121.814 120.400 0.025 0.000 2.026 223 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 223 K C 2.224 178.922 176.600 0.163 0.000 1.048 223 K CA 1.261 57.634 56.287 0.143 0.000 0.929 223 K CB -0.392 32.343 32.500 0.393 0.000 0.713 223 K HN 0.278 nan 8.250 nan 0.000 0.439 224 A N 1.014 123.910 122.820 0.126 0.000 1.908 224 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 224 A C 2.318 179.925 177.584 0.038 0.000 1.181 224 A CA 1.957 54.045 52.037 0.085 0.000 0.627 224 A CB -0.783 18.252 19.000 0.059 0.000 0.818 224 A HN 0.521 nan 8.150 nan 0.000 0.445 225 A N -1.735 121.082 122.820 -0.005 0.000 1.898 225 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 225 A C 1.980 179.475 177.584 -0.147 0.000 1.181 225 A CA 1.213 53.152 52.037 -0.163 0.000 0.620 225 A CB -0.817 18.024 19.000 -0.265 0.000 0.819 225 A HN 0.729 nan 8.150 nan 0.000 0.442 226 W N 0.273 121.620 121.300 0.078 0.000 2.355 226 W HA -0.107 4.554 4.660 0.000 0.000 0.309 226 W C 2.343 178.917 176.519 0.092 0.000 1.206 226 W CA 1.455 58.883 57.345 0.139 0.000 1.284 226 W CB -0.068 29.373 29.460 -0.031 0.000 1.145 226 W HN 0.417 nan 8.180 nan 0.000 0.502 227 E N -0.478 119.896 120.200 0.291 0.000 2.204 227 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 227 E C 2.045 178.711 176.600 0.110 0.000 0.989 227 E CA 1.048 57.567 56.400 0.198 0.000 0.824 227 E CB -0.320 29.479 29.700 0.164 0.000 0.756 227 E HN 0.211 nan 8.360 nan 0.000 0.477 228 A N 0.348 123.194 122.820 0.044 0.000 2.238 228 A HA 0.239 4.559 4.320 -0.000 0.000 0.208 228 A C 1.612 179.167 177.584 -0.048 0.000 1.177 228 A CA 0.694 52.722 52.037 -0.015 0.000 0.804 228 A CB -0.323 18.643 19.000 -0.057 0.000 0.823 228 A HN 0.297 nan 8.150 nan 0.000 0.482 229 G N -0.027 108.758 108.800 -0.025 0.000 2.176 229 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.252 229 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.252 229 G C 0.687 175.462 174.900 -0.209 0.000 1.024 229 G CA 0.641 45.713 45.100 -0.047 0.000 0.755 229 G HN 0.540 nan 8.290 nan 0.000 0.507 230 K N -0.984 119.156 120.400 -0.434 0.000 2.525 230 K HA 0.176 4.496 4.320 -0.000 0.000 0.192 230 K C 0.896 176.999 176.600 -0.828 0.000 1.029 230 K CA 0.599 56.508 56.287 -0.629 0.000 1.029 230 K CB 0.008 32.059 32.500 -0.747 0.000 0.814 230 K HN 0.481 nan 8.250 nan 0.000 0.503 231 F N -0.721 118.963 119.950 -0.444 0.000 2.654 231 F HA 0.222 4.749 4.527 0.000 0.000 0.303 231 F C 1.899 177.521 175.800 -0.297 0.000 1.099 231 F CA -0.546 57.164 58.000 -0.483 0.000 1.270 231 F CB 0.205 38.613 39.000 -0.987 0.000 1.024 231 F HN -0.038 nan 8.300 nan 0.000 0.548 232 G N 0.193 108.931 108.800 -0.104 0.000 2.448 232 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.219 232 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.219 232 G C 1.544 176.404 174.900 -0.067 0.000 1.127 232 G CA 0.771 45.849 45.100 -0.036 0.000 0.766 232 G HN 0.228 nan 8.290 nan 0.000 0.552 233 N N -0.392 118.205 118.700 -0.171 0.000 2.254 233 N HA 0.060 4.800 4.740 -0.000 0.000 0.190 233 N C 1.645 176.899 175.510 -0.426 0.000 1.107 233 N CA 0.300 53.214 53.050 -0.225 0.000 0.869 233 N CB 0.724 39.107 38.487 -0.175 0.000 0.983 233 N HN 0.585 nan 8.380 nan 0.000 0.487 234 E N 0.030 119.988 120.200 -0.403 0.000 2.175 234 E HA 0.093 4.443 4.350 -0.000 0.000 0.195 234 E C -0.203 176.380 176.600 -0.028 0.000 0.934 234 E CA 0.304 56.522 56.400 -0.303 0.000 0.870 234 E CB 0.691 30.316 29.700 -0.125 0.000 0.838 234 E HN -0.172 nan 8.360 nan 0.000 0.474 235 V N 3.519 123.457 119.914 0.039 0.000 2.427 235 V HA 0.289 4.409 4.120 -0.000 0.000 0.286 235 V C 0.227 176.384 176.094 0.106 0.000 1.034 235 V CA -0.579 61.787 62.300 0.111 0.000 0.893 235 V CB 1.235 33.196 31.823 0.230 0.000 0.982 235 V HN 0.226 nan 8.190 nan 0.000 0.452 236 I N 3.728 124.352 120.570 0.090 0.000 2.493 236 I HA 0.697 4.867 4.170 -0.000 0.000 0.298 236 I C -2.445 173.718 176.117 0.077 0.000 0.998 236 I CA -2.529 58.817 61.300 0.077 0.000 1.137 236 I CB 2.068 40.100 38.000 0.055 0.000 1.310 236 I HN 0.365 nan 8.210 nan 0.000 0.445 237 P HA 0.169 nan 4.420 nan 0.000 0.272 237 P C -0.738 176.584 177.300 0.036 0.000 1.230 237 P CA -0.229 62.904 63.100 0.054 0.000 0.788 237 P CB 1.518 33.247 31.700 0.049 0.000 0.949 238 V N 1.935 121.863 119.914 0.023 0.000 2.444 238 V HA 0.238 4.358 4.120 -0.000 0.000 0.294 238 V C 0.269 176.367 176.094 0.006 0.000 1.022 238 V CA -0.321 61.988 62.300 0.015 0.000 0.850 238 V CB 1.662 33.492 31.823 0.012 0.000 0.992 238 V HN 0.513 nan 8.190 nan 0.000 0.426 239 T N 4.846 119.404 114.554 0.006 0.000 2.743 239 T HA 0.420 4.770 4.350 -0.000 0.000 0.293 239 T C -0.103 174.596 174.700 -0.002 0.000 0.945 239 T CA -0.164 61.937 62.100 0.001 0.000 1.030 239 T CB 1.085 69.955 68.868 0.004 0.000 0.912 239 T HN 0.359 nan 8.240 nan 0.000 0.483 240 V N 5.195 125.105 119.914 -0.007 0.000 2.350 240 V HA 0.447 4.567 4.120 -0.000 0.000 0.276 240 V C 0.679 176.767 176.094 -0.010 0.000 1.028 240 V CA -0.868 61.426 62.300 -0.010 0.000 0.860 240 V CB 1.068 32.883 31.823 -0.015 0.000 0.990 240 V HN 1.046 nan 8.190 nan 0.000 0.453 241 T N 2.282 116.831 114.554 -0.008 0.000 2.770 241 T HA 0.733 5.083 4.350 -0.000 0.000 0.283 241 T C -0.725 173.970 174.700 -0.009 0.000 0.988 241 T CA -0.685 61.411 62.100 -0.007 0.000 0.957 241 T CB 1.479 70.344 68.868 -0.005 0.000 0.930 241 T HN 0.250 nan 8.240 nan 0.000 0.443 242 V N 3.956 123.864 119.914 -0.010 0.000 2.407 242 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 242 V C 0.437 176.526 176.094 -0.009 0.000 1.018 242 V CA -1.129 61.164 62.300 -0.011 0.000 0.842 242 V CB 1.590 33.405 31.823 -0.014 0.000 0.996 242 V HN 0.989 nan 8.190 nan 0.000 0.426 243 K N 3.260 123.655 120.400 -0.008 0.000 2.430 243 K HA 0.290 4.610 4.320 -0.000 0.000 0.280 243 K C 1.207 177.803 176.600 -0.007 0.000 1.063 243 K CA 1.324 57.606 56.287 -0.007 0.000 1.071 243 K CB -0.072 32.425 32.500 -0.006 0.000 0.899 243 K HN 1.144 nan 8.250 nan 0.000 0.473 244 G N 2.680 111.476 108.800 -0.007 0.000 2.195 244 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.224 244 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.224 244 G C -0.319 174.576 174.900 -0.009 0.000 0.990 244 G CA -0.278 44.817 45.100 -0.008 0.000 0.639 244 G HN 0.566 nan 8.290 nan 0.000 0.514 245 Q N 0.364 120.159 119.800 -0.009 0.000 2.458 245 Q HA 0.592 4.932 4.340 -0.000 0.000 0.282 245 Q C -2.546 173.449 176.000 -0.010 0.000 1.106 245 Q CA -1.622 54.175 55.803 -0.011 0.000 0.814 245 Q CB 2.174 30.905 28.738 -0.013 0.000 1.425 245 Q HN 0.309 nan 8.270 nan 0.000 0.437 246 P HA 0.159 nan 4.420 nan 0.000 0.274 246 P C -0.709 176.584 177.300 -0.010 0.000 1.231 246 P CA -0.342 62.752 63.100 -0.009 0.000 0.790 246 P CB 0.583 32.277 31.700 -0.010 0.000 0.951 247 D N 0.191 120.586 120.400 -0.008 0.000 2.443 247 D HA 0.143 4.783 4.640 -0.000 0.000 0.239 247 D C -0.194 176.099 176.300 -0.011 0.000 1.136 247 D CA 0.326 54.321 54.000 -0.008 0.000 0.879 247 D CB 0.349 41.146 40.800 -0.005 0.000 1.195 247 D HN -0.025 nan 8.370 nan 0.000 0.443 248 V N 2.663 122.569 119.914 -0.013 0.000 2.409 248 V HA 0.235 4.355 4.120 -0.000 0.000 0.291 248 V C 0.077 176.163 176.094 -0.014 0.000 1.020 248 V CA -0.848 61.442 62.300 -0.017 0.000 0.848 248 V CB 1.921 33.731 31.823 -0.022 0.000 0.990 248 V HN 0.222 nan 8.190 nan 0.000 0.430 249 V N 6.064 125.970 119.914 -0.014 0.000 2.348 249 V HA 0.292 4.412 4.120 -0.000 0.000 0.270 249 V C 0.052 176.134 176.094 -0.019 0.000 1.037 249 V CA -0.450 61.845 62.300 -0.009 0.000 0.872 249 V CB 1.675 33.497 31.823 -0.001 0.000 1.002 249 V HN 0.635 nan 8.190 nan 0.000 0.464 250 V N 7.077 126.980 119.914 -0.019 0.000 2.368 250 V HA 0.266 4.386 4.120 -0.000 0.000 0.266 250 V C 0.977 177.056 176.094 -0.024 0.000 1.045 250 V CA -0.315 61.965 62.300 -0.034 0.000 0.899 250 V CB 0.835 32.638 31.823 -0.033 0.000 1.006 250 V HN 1.031 nan 8.190 nan 0.000 0.470 251 K N 3.634 124.008 120.400 -0.044 0.000 2.412 251 K HA 0.335 4.655 4.320 -0.000 0.000 0.202 251 K C 0.325 176.890 176.600 -0.058 0.000 1.102 251 K CA -0.228 56.056 56.287 -0.005 0.000 1.027 251 K CB 0.964 33.477 32.500 0.022 0.000 0.931 251 K HN 0.749 nan 8.250 nan 0.000 0.557 252 E N 0.735 120.779 120.200 -0.260 0.000 2.429 252 E HA 0.231 4.581 4.350 -0.000 0.000 0.276 252 E C -1.479 174.807 176.600 -0.523 0.000 0.953 252 E CA -1.037 54.909 56.400 -0.757 0.000 0.787 252 E CB 0.918 29.811 29.700 -1.345 0.000 1.307 252 E HN -0.119 nan 8.360 nan 0.000 0.458 253 D N 1.305 121.358 120.400 -0.578 0.000 2.488 253 D HA -0.055 4.585 4.640 -0.000 0.000 0.238 253 D C 0.431 176.636 176.300 -0.158 0.000 1.138 253 D CA 0.530 54.433 54.000 -0.161 0.000 0.873 253 D CB 1.315 42.164 40.800 0.081 0.000 1.183 253 D HN 0.645 nan 8.370 nan 0.000 0.458 254 E N 1.444 121.583 120.200 -0.102 0.000 2.170 254 E HA -0.149 4.200 4.350 -0.000 0.000 0.191 254 E C 1.268 177.789 176.600 -0.132 0.000 0.981 254 E CA 0.401 56.715 56.400 -0.143 0.000 0.830 254 E CB 0.301 29.951 29.700 -0.084 0.000 0.775 254 E HN 0.304 nan 8.360 nan 0.000 0.470 255 E N -0.118 120.079 120.200 -0.004 0.000 2.107 255 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 255 E C 1.802 178.478 176.600 0.127 0.000 0.982 255 E CA 1.390 57.828 56.400 0.064 0.000 0.809 255 E CB -0.394 29.369 29.700 0.105 0.000 0.756 255 E HN 0.560 nan 8.360 nan 0.000 0.459 256 Y N -0.327 120.030 120.300 0.095 0.000 2.497 256 Y HA 0.112 4.662 4.550 0.000 0.000 0.292 256 Y C 1.357 177.401 175.900 0.241 0.000 1.137 256 Y CA 0.792 59.032 58.100 0.234 0.000 1.285 256 Y CB -0.175 38.382 38.460 0.162 0.000 0.991 256 Y HN -0.127 nan 8.280 nan 0.000 0.556 257 K N 0.754 120.851 120.400 -0.505 0.000 2.418 257 K HA 0.123 4.443 4.320 -0.000 0.000 0.195 257 K C 0.318 176.793 176.600 -0.209 0.000 1.035 257 K CA 0.191 56.231 56.287 -0.412 0.000 1.003 257 K CB 0.084 32.261 32.500 -0.538 0.000 0.793 257 K HN 0.243 nan 8.250 nan 0.000 0.494 258 R N 1.555 121.994 120.500 -0.102 0.000 3.657 258 R HA 0.217 4.557 4.340 -0.000 0.000 0.220 258 R C -1.008 175.215 176.300 -0.128 0.000 1.548 258 R CA -0.119 55.933 56.100 -0.079 0.000 1.465 258 R CB 0.557 30.852 30.300 -0.009 0.000 1.330 258 R HN -0.107 nan 8.270 nan 0.000 0.707 259 V N 0.979 120.731 119.914 -0.270 0.000 3.147 259 V HA 0.321 4.441 4.120 -0.000 0.000 0.299 259 V C -1.881 173.960 176.094 -0.423 0.000 1.302 259 V CA -0.776 61.245 62.300 -0.465 0.000 1.015 259 V CB 2.793 34.045 31.823 -0.950 0.000 1.086 259 V HN 0.481 nan 8.190 nan 0.000 0.437 260 D N 3.988 124.179 120.400 -0.349 0.000 2.375 260 D HA 0.312 4.952 4.640 -0.000 0.000 0.241 260 D C 0.327 176.555 176.300 -0.120 0.000 1.361 260 D CA -0.363 53.474 54.000 -0.272 0.000 0.995 260 D CB 1.075 41.786 40.800 -0.148 0.000 1.312 260 D HN 0.254 nan 8.370 nan 0.000 0.576 261 F N 1.724 121.616 119.950 -0.097 0.000 2.161 261 F HA -0.162 4.365 4.527 0.000 0.000 0.300 261 F C 2.708 178.486 175.800 -0.038 0.000 1.089 261 F CA 1.333 59.294 58.000 -0.066 0.000 1.282 261 F CB -1.116 37.861 39.000 -0.039 0.000 1.010 261 F HN 0.436 nan 8.300 nan 0.000 0.485 262 S N -0.432 115.347 115.700 0.132 0.000 2.419 262 S HA -0.183 4.287 4.470 -0.000 0.000 0.233 262 S C 1.927 176.555 174.600 0.047 0.000 1.016 262 S CA 1.004 59.248 58.200 0.073 0.000 0.974 262 S CB -0.495 62.728 63.200 0.040 0.000 0.786 262 S HN 0.409 nan 8.310 nan 0.000 0.492 263 K N 0.545 120.964 120.400 0.032 0.000 2.243 263 K HA 0.151 4.471 4.320 -0.000 0.000 0.201 263 K C 1.963 178.583 176.600 0.034 0.000 1.051 263 K CA 0.725 57.023 56.287 0.019 0.000 0.970 263 K CB -0.296 32.200 32.500 -0.006 0.000 0.755 263 K HN 0.243 nan 8.250 nan 0.000 0.465 264 V N 2.347 122.297 119.914 0.059 0.000 2.250 264 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 264 V C -1.052 175.077 176.094 0.060 0.000 1.060 264 V CA 2.046 64.390 62.300 0.073 0.000 1.030 264 V CB -1.153 30.736 31.823 0.111 0.000 0.643 264 V HN 0.304 nan 8.190 nan 0.000 0.445 265 P HA -0.080 nan 4.420 nan 0.000 0.237 265 P C 1.095 178.413 177.300 0.030 0.000 1.178 265 P CA 1.139 64.263 63.100 0.039 0.000 0.766 265 P CB -0.059 31.661 31.700 0.033 0.000 0.876 266 K N -0.747 119.669 120.400 0.027 0.000 2.356 266 K HA 0.149 4.469 4.320 -0.000 0.000 0.195 266 K C 0.991 177.600 176.600 0.014 0.000 1.037 266 K CA -0.046 56.252 56.287 0.018 0.000 1.014 266 K CB -0.064 32.444 32.500 0.013 0.000 0.815 266 K HN 0.184 nan 8.250 nan 0.000 0.507 267 L N 2.293 123.528 121.223 0.019 0.000 2.483 267 L HA 0.036 4.376 4.340 -0.000 0.000 0.276 267 L C 0.449 177.323 176.870 0.006 0.000 1.213 267 L CA -0.001 54.847 54.840 0.013 0.000 0.843 267 L CB 0.136 42.209 42.059 0.023 0.000 1.107 267 L HN 0.036 nan 8.230 nan 0.000 0.487 268 K N 0.713 121.107 120.400 -0.009 0.000 2.258 268 K HA 0.139 4.459 4.320 -0.000 0.000 0.264 268 K C 0.164 176.747 176.600 -0.028 0.000 1.007 268 K CA -0.292 55.983 56.287 -0.020 0.000 0.941 268 K CB 0.542 33.021 32.500 -0.035 0.000 0.966 268 K HN 0.638 nan 8.250 nan 0.000 0.480 269 T N -1.026 113.514 114.554 -0.022 0.000 2.992 269 T HA 0.141 4.491 4.350 -0.000 0.000 0.299 269 T C 1.196 175.850 174.700 -0.076 0.000 1.027 269 T CA -0.871 61.220 62.100 -0.016 0.000 1.001 269 T CB -0.100 68.779 68.868 0.018 0.000 1.005 269 T HN 0.395 nan 8.240 nan 0.000 0.599 270 V N -0.266 119.526 119.914 -0.202 0.000 3.141 270 V HA 0.132 4.252 4.120 -0.000 0.000 0.265 270 V C 1.383 177.151 176.094 -0.542 0.000 1.126 270 V CA 0.673 62.733 62.300 -0.401 0.000 1.141 270 V CB -1.358 30.128 31.823 -0.561 0.000 0.743 270 V HN 0.707 nan 8.190 nan 0.000 0.492 271 F N 0.638 120.559 119.950 -0.048 0.000 2.746 271 F HA 0.437 4.964 4.527 -0.000 0.000 0.297 271 F C 1.207 176.988 175.800 -0.032 0.000 1.113 271 F CA 0.045 58.008 58.000 -0.062 0.000 1.367 271 F CB 0.257 39.208 39.000 -0.081 0.000 1.111 271 F HN 0.271 nan 8.300 nan 0.000 0.590 272 Q N 0.385 120.245 119.800 0.099 0.000 2.296 272 Q HA 0.159 4.499 4.340 -0.000 0.000 0.254 272 Q C 0.462 176.477 176.000 0.026 0.000 0.936 272 Q CA -0.318 55.523 55.803 0.064 0.000 0.834 272 Q CB 1.716 30.493 28.738 0.065 0.000 1.340 272 Q HN 0.114 nan 8.270 nan 0.000 0.428 273 K N 2.088 122.498 120.400 0.016 0.000 2.025 273 K HA -0.007 4.313 4.320 -0.000 0.000 0.207 273 K C -0.203 176.402 176.600 0.007 0.000 1.049 273 K CA 1.149 57.439 56.287 0.005 0.000 0.933 273 K CB 0.466 32.968 32.500 0.003 0.000 0.714 273 K HN 0.495 nan 8.250 nan 0.000 0.438 274 E N 1.222 121.429 120.200 0.011 0.000 2.156 274 E HA 0.095 4.444 4.350 -0.000 0.000 0.279 274 E C -0.712 175.894 176.600 0.010 0.000 0.965 274 E CA -0.304 56.101 56.400 0.009 0.000 0.789 274 E CB 1.385 31.089 29.700 0.008 0.000 1.098 274 E HN 0.267 nan 8.360 nan 0.000 0.397 275 N N 0.529 119.234 118.700 0.008 0.000 2.747 275 N HA -0.179 4.560 4.740 -0.000 0.000 0.249 275 N C 0.289 175.804 175.510 0.010 0.000 1.107 275 N CA 0.999 54.053 53.050 0.007 0.000 0.707 275 N CB -1.032 37.457 38.487 0.003 0.000 1.054 275 N HN 0.633 nan 8.380 nan 0.000 0.555 276 G N -1.090 107.719 108.800 0.016 0.000 2.599 276 G HA2 0.453 4.413 3.960 -0.000 0.000 0.264 276 G HA3 0.453 4.413 3.960 -0.000 0.000 0.264 276 G C 0.987 175.904 174.900 0.028 0.000 1.200 276 G CA 0.344 45.460 45.100 0.026 0.000 0.896 276 G HN 0.339 nan 8.290 nan 0.000 0.536 277 T N -3.991 110.587 114.554 0.040 0.000 3.098 277 T HA 0.143 4.493 4.350 -0.000 0.000 0.256 277 T C 0.494 175.242 174.700 0.080 0.000 0.921 277 T CA 0.067 62.194 62.100 0.044 0.000 0.916 277 T CB -0.043 68.838 68.868 0.022 0.000 1.246 277 T HN 0.324 nan 8.240 nan 0.000 0.511 278 V N 4.086 124.067 119.914 0.112 0.000 2.530 278 V HA 0.613 4.733 4.120 -0.000 0.000 0.282 278 V C 0.720 176.943 176.094 0.216 0.000 1.048 278 V CA 0.049 62.473 62.300 0.207 0.000 0.997 278 V CB 0.763 32.742 31.823 0.261 0.000 0.987 278 V HN 0.814 nan 8.190 nan 0.000 0.477 279 T N 1.390 116.071 114.554 0.212 0.000 2.864 279 T HA 0.680 5.030 4.350 -0.000 0.000 0.289 279 T C 1.046 175.845 174.700 0.165 0.000 1.082 279 T CA -0.069 62.106 62.100 0.125 0.000 1.009 279 T CB 1.956 70.881 68.868 0.095 0.000 1.234 279 T HN 0.660 nan 8.240 nan 0.000 0.526 280 A N 0.573 123.441 122.820 0.081 0.000 1.948 280 A HA 0.170 4.490 4.320 -0.000 0.000 0.220 280 A C 2.502 180.185 177.584 0.164 0.000 1.177 280 A CA 2.241 54.339 52.037 0.102 0.000 0.636 280 A CB -1.518 17.508 19.000 0.043 0.000 0.815 280 A HN 1.322 nan 8.150 nan 0.000 0.449 281 A N 0.981 123.899 122.820 0.164 0.000 1.897 281 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 281 A C 1.713 179.479 177.584 0.303 0.000 1.181 281 A CA 1.759 53.931 52.037 0.225 0.000 0.620 281 A CB -0.575 18.522 19.000 0.163 0.000 0.821 281 A HN 0.766 nan 8.150 nan 0.000 0.443 282 N N -0.284 118.573 118.700 0.261 0.000 2.336 282 N HA 0.346 5.086 4.740 -0.000 0.000 0.189 282 N C 0.336 176.026 175.510 0.300 0.000 1.113 282 N CA 0.650 53.868 53.050 0.280 0.000 0.858 282 N CB -0.182 38.450 38.487 0.241 0.000 0.970 282 N HN 0.378 nan 8.380 nan 0.000 0.471 283 A N 0.362 123.370 122.820 0.314 0.000 2.279 283 A HA 0.629 4.949 4.320 -0.000 0.000 0.303 283 A C 0.490 178.114 177.584 0.068 0.000 1.108 283 A CA -0.449 51.749 52.037 0.268 0.000 0.830 283 A CB 0.314 19.592 19.000 0.463 0.000 1.106 283 A HN 0.428 nan 8.150 nan 0.000 0.493 284 S N 0.293 115.904 115.700 -0.149 0.000 2.580 284 S HA 0.440 4.910 4.470 -0.000 0.000 0.266 284 S C 0.512 175.119 174.600 0.011 0.000 1.354 284 S CA 0.258 58.412 58.200 -0.077 0.000 1.008 284 S CB 0.194 63.318 63.200 -0.126 0.000 0.898 284 S HN 1.311 nan 8.310 nan 0.000 0.555 285 T N -0.898 113.685 114.554 0.048 0.000 2.937 285 T HA 0.619 4.969 4.350 -0.000 0.000 0.283 285 T C -0.082 174.627 174.700 0.015 0.000 1.012 285 T CA -1.178 60.952 62.100 0.050 0.000 0.997 285 T CB 0.224 69.140 68.868 0.080 0.000 1.136 285 T HN 0.574 nan 8.240 nan 0.000 0.551 286 L N 1.766 122.960 121.223 -0.049 0.000 2.292 286 L HA 0.576 4.916 4.340 -0.000 0.000 0.284 286 L C -0.238 176.660 176.870 0.047 0.000 1.065 286 L CA -0.704 54.069 54.840 -0.112 0.000 0.806 286 L CB 0.515 42.300 42.059 -0.456 0.000 1.175 286 L HN 0.743 nan 8.230 nan 0.000 0.431 287 N N 0.776 119.516 118.700 0.066 0.000 2.853 287 N HA 0.488 5.228 4.740 -0.000 0.000 0.258 287 N C -1.851 173.709 175.510 0.083 0.000 1.444 287 N CA -0.880 52.232 53.050 0.103 0.000 0.837 287 N CB 1.646 40.179 38.487 0.077 0.000 1.489 287 N HN 0.399 nan 8.380 nan 0.000 0.529 288 D N -0.498 119.944 120.400 0.070 0.000 2.498 288 D HA 0.754 5.394 4.640 -0.000 0.000 0.247 288 D C -0.275 176.046 176.300 0.035 0.000 1.070 288 D CA -0.221 53.806 54.000 0.046 0.000 0.842 288 D CB 1.822 42.644 40.800 0.037 0.000 1.361 288 D HN 0.663 nan 8.370 nan 0.000 0.484 289 G N -0.562 108.255 108.800 0.028 0.000 2.338 289 G HA2 0.646 4.606 3.960 -0.000 0.000 0.295 289 G HA3 0.646 4.606 3.960 -0.000 0.000 0.295 289 G C -1.964 172.953 174.900 0.029 0.000 1.461 289 G CA -0.328 44.790 45.100 0.030 0.000 0.817 289 G HN 0.597 nan 8.290 nan 0.000 0.556 290 A N -1.129 121.711 122.820 0.034 0.000 2.572 290 A HA 1.089 5.409 4.320 -0.000 0.000 0.295 290 A C -0.344 177.267 177.584 0.044 0.000 1.072 290 A CA 0.218 52.276 52.037 0.035 0.000 0.691 290 A CB 1.572 20.590 19.000 0.029 0.000 1.291 290 A HN 2.539 nan 8.150 nan 0.000 0.404 291 A N 0.082 122.930 122.820 0.046 0.000 2.475 291 A HA 1.004 5.324 4.320 -0.000 0.000 0.301 291 A C -0.432 177.182 177.584 0.050 0.000 1.059 291 A CA -0.025 52.046 52.037 0.056 0.000 0.710 291 A CB 1.561 20.600 19.000 0.066 0.000 1.288 291 A HN 2.607 nan 8.150 nan 0.000 0.408 292 A N 0.999 123.851 122.820 0.053 0.000 2.488 292 A HA 0.730 5.050 4.320 -0.000 0.000 0.298 292 A C -1.745 175.865 177.584 0.043 0.000 1.044 292 A CA -0.337 51.725 52.037 0.042 0.000 0.693 292 A CB 0.974 19.995 19.000 0.034 0.000 1.272 292 A HN 0.873 nan 8.150 nan 0.000 0.402 293 L N 1.464 122.703 121.223 0.027 0.000 2.346 293 L HA 0.617 4.957 4.340 -0.000 0.000 0.274 293 L C -0.245 176.625 176.870 0.000 0.000 1.007 293 L CA -0.604 54.246 54.840 0.017 0.000 0.818 293 L CB 2.047 44.111 42.059 0.008 0.000 1.284 293 L HN 0.444 nan 8.230 nan 0.000 0.424 294 V N 4.234 124.147 119.914 -0.003 0.000 2.383 294 V HA 0.433 4.553 4.120 -0.000 0.000 0.275 294 V C -0.005 176.076 176.094 -0.022 0.000 1.036 294 V CA -0.433 61.859 62.300 -0.014 0.000 0.889 294 V CB 1.125 32.943 31.823 -0.008 0.000 0.985 294 V HN 0.466 nan 8.190 nan 0.000 0.459 295 L N 6.219 127.423 121.223 -0.030 0.000 2.334 295 L HA 0.726 5.066 4.340 -0.000 0.000 0.276 295 L C -0.269 176.583 176.870 -0.029 0.000 1.014 295 L CA -0.378 54.444 54.840 -0.030 0.000 0.815 295 L CB 1.873 43.910 42.059 -0.037 0.000 1.268 295 L HN 0.514 nan 8.230 nan 0.000 0.428 296 M N 0.840 120.427 119.600 -0.021 0.000 2.618 296 M HA 0.379 4.859 4.480 -0.000 0.000 0.281 296 M C -0.227 176.066 176.300 -0.011 0.000 1.267 296 M CA -0.735 54.555 55.300 -0.018 0.000 0.845 296 M CB 2.828 35.418 32.600 -0.016 0.000 1.732 296 M HN 0.659 nan 8.290 nan 0.000 0.461 297 T N -0.812 113.736 114.554 -0.009 0.000 2.898 297 T HA 0.402 4.752 4.350 -0.000 0.000 0.301 297 T C 1.112 175.807 174.700 -0.008 0.000 1.049 297 T CA -0.077 62.019 62.100 -0.006 0.000 1.095 297 T CB 1.096 69.960 68.868 -0.006 0.000 0.976 297 T HN 0.730 nan 8.240 nan 0.000 0.539 298 A N 1.634 124.450 122.820 -0.007 0.000 1.948 298 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 298 A C 2.024 179.602 177.584 -0.009 0.000 1.177 298 A CA 1.830 53.862 52.037 -0.009 0.000 0.636 298 A CB -0.970 18.024 19.000 -0.009 0.000 0.815 298 A HN 0.907 nan 8.150 nan 0.000 0.449 299 D N -0.057 120.338 120.400 -0.007 0.000 2.117 299 D HA -0.046 4.594 4.640 -0.000 0.000 0.197 299 D C 2.221 178.517 176.300 -0.007 0.000 0.987 299 D CA 1.559 55.555 54.000 -0.007 0.000 0.829 299 D CB -0.425 40.372 40.800 -0.005 0.000 0.961 299 D HN 0.444 nan 8.370 nan 0.000 0.460 300 A N 0.828 123.644 122.820 -0.007 0.000 1.930 300 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 300 A C 2.285 179.863 177.584 -0.009 0.000 1.175 300 A CA 1.909 53.941 52.037 -0.008 0.000 0.627 300 A CB -0.607 18.388 19.000 -0.009 0.000 0.815 300 A HN 0.221 nan 8.150 nan 0.000 0.443 301 A N -0.153 122.661 122.820 -0.011 0.000 1.902 301 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 301 A C 2.131 179.709 177.584 -0.011 0.000 1.181 301 A CA 1.964 53.994 52.037 -0.012 0.000 0.623 301 A CB -0.434 18.558 19.000 -0.015 0.000 0.818 301 A HN 0.539 nan 8.150 nan 0.000 0.443 302 K N -0.475 119.919 120.400 -0.010 0.000 2.002 302 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 302 K C 2.375 178.970 176.600 -0.008 0.000 1.048 302 K CA 1.513 57.794 56.287 -0.009 0.000 0.930 302 K CB -0.239 32.256 32.500 -0.009 0.000 0.714 302 K HN 0.428 nan 8.250 nan 0.000 0.438 303 R N 0.588 121.084 120.500 -0.007 0.000 2.103 303 R HA -0.126 4.214 4.340 -0.000 0.000 0.242 303 R C 1.792 178.089 176.300 -0.005 0.000 1.142 303 R CA 1.586 57.683 56.100 -0.005 0.000 0.960 303 R CB -0.168 30.129 30.300 -0.004 0.000 0.858 303 R HN 0.246 nan 8.270 nan 0.000 0.439 304 L N 0.933 122.152 121.223 -0.006 0.000 2.611 304 L HA 0.111 4.451 4.340 -0.000 0.000 0.229 304 L C -0.178 176.689 176.870 -0.006 0.000 1.137 304 L CA -0.169 54.668 54.840 -0.006 0.000 0.901 304 L CB 0.034 42.089 42.059 -0.006 0.000 1.098 304 L HN 0.277 nan 8.230 nan 0.000 0.456 305 N N 0.092 118.788 118.700 -0.007 0.000 2.740 305 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 305 N C -0.643 174.862 175.510 -0.008 0.000 1.062 305 N CA 0.403 53.448 53.050 -0.007 0.000 0.704 305 N CB -1.421 37.063 38.487 -0.006 0.000 0.968 305 N HN 0.026 nan 8.380 nan 0.000 0.547 306 V N 0.530 120.438 119.914 -0.010 0.000 2.483 306 V HA 0.351 4.471 4.120 -0.000 0.000 0.295 306 V C 0.698 176.783 176.094 -0.015 0.000 1.035 306 V CA -0.377 61.916 62.300 -0.011 0.000 0.896 306 V CB 2.129 33.945 31.823 -0.012 0.000 0.986 306 V HN 0.180 nan 8.190 nan 0.000 0.447 307 T N 7.163 121.707 114.554 -0.017 0.000 2.762 307 T HA 0.376 4.726 4.350 -0.000 0.000 0.303 307 T C -2.381 172.302 174.700 -0.029 0.000 0.977 307 T CA -0.840 61.246 62.100 -0.022 0.000 0.961 307 T CB 0.930 69.785 68.868 -0.021 0.000 0.944 307 T HN 0.460 nan 8.240 nan 0.000 0.481 308 P HA 0.286 nan 4.420 nan 0.000 0.272 308 P C 0.667 177.933 177.300 -0.058 0.000 1.223 308 P CA -0.520 62.555 63.100 -0.042 0.000 0.784 308 P CB 0.884 32.561 31.700 -0.039 0.000 0.923 309 L N 0.148 121.325 121.223 -0.077 0.000 2.162 309 L HA 0.234 4.574 4.340 -0.000 0.000 0.205 309 L C 1.040 177.845 176.870 -0.108 0.000 1.086 309 L CA 0.966 55.741 54.840 -0.108 0.000 0.778 309 L CB -0.280 41.678 42.059 -0.168 0.000 0.928 309 L HN 0.437 nan 8.230 nan 0.000 0.446 310 A N -0.597 122.167 122.820 -0.093 0.000 2.612 310 A HA 0.595 4.914 4.320 -0.000 0.000 0.293 310 A C -1.125 176.426 177.584 -0.055 0.000 1.075 310 A CA -0.587 51.398 52.037 -0.085 0.000 0.680 310 A CB 1.376 20.318 19.000 -0.096 0.000 1.279 310 A HN 0.049 nan 8.150 nan 0.000 0.411 311 R N 1.023 121.495 120.500 -0.046 0.000 2.407 311 R HA 0.651 4.991 4.340 -0.000 0.000 0.303 311 R C -1.135 175.176 176.300 0.017 0.000 0.981 311 R CA -0.593 55.498 56.100 -0.015 0.000 0.905 311 R CB 0.683 30.972 30.300 -0.018 0.000 1.099 311 R HN 0.664 nan 8.270 nan 0.000 0.459 312 I N 5.524 126.123 120.570 0.047 0.000 2.337 312 I HA 0.026 4.196 4.170 -0.000 0.000 0.291 312 I C 0.948 177.127 176.117 0.104 0.000 1.046 312 I CA -0.291 61.070 61.300 0.102 0.000 1.324 312 I CB 1.580 39.671 38.000 0.151 0.000 1.409 312 I HN 0.578 nan 8.210 nan 0.000 0.494 313 V N 6.146 126.118 119.914 0.095 0.000 2.436 313 V HA 0.260 4.380 4.120 -0.000 0.000 0.240 313 V C 0.783 176.859 176.094 -0.030 0.000 1.040 313 V CA 1.072 63.403 62.300 0.052 0.000 1.052 313 V CB -0.022 31.859 31.823 0.097 0.000 0.707 313 V HN 0.864 nan 8.190 nan 0.000 0.469 314 A N -0.195 122.604 122.820 -0.034 0.000 2.601 314 A HA 0.776 5.096 4.320 -0.000 0.000 0.291 314 A C -1.619 175.918 177.584 -0.078 0.000 1.075 314 A CA -0.478 51.419 52.037 -0.233 0.000 0.671 314 A CB 1.344 20.237 19.000 -0.180 0.000 1.277 314 A HN 0.448 nan 8.150 nan 0.000 0.417 315 F N -2.335 117.620 119.950 0.009 0.000 2.713 315 F HA 0.957 5.484 4.527 -0.000 0.000 0.311 315 F C -0.275 175.539 175.800 0.022 0.000 1.141 315 F CA -0.667 57.343 58.000 0.017 0.000 0.939 315 F CB 1.301 40.315 39.000 0.024 0.000 1.325 315 F HN 1.567 nan 8.300 nan 0.000 0.453 316 A N 0.359 123.341 122.820 0.270 0.000 2.612 316 A HA 0.670 4.990 4.320 -0.000 0.000 0.293 316 A C -2.245 175.438 177.584 0.164 0.000 1.075 316 A CA -0.795 51.345 52.037 0.170 0.000 0.680 316 A CB 1.693 20.747 19.000 0.091 0.000 1.279 316 A HN 0.755 nan 8.150 nan 0.000 0.411 317 D N 0.288 120.765 120.400 0.129 0.000 2.350 317 D HA 0.674 5.314 4.640 -0.000 0.000 0.245 317 D C -0.275 176.081 176.300 0.093 0.000 1.036 317 D CA 0.104 54.168 54.000 0.106 0.000 0.848 317 D CB 2.236 43.089 40.800 0.088 0.000 1.307 317 D HN 0.869 nan 8.370 nan 0.000 0.469 318 A N 0.501 123.382 122.820 0.102 0.000 2.423 318 A HA 0.876 5.196 4.320 -0.000 0.000 0.304 318 A C -1.304 176.330 177.584 0.085 0.000 1.104 318 A CA -0.600 51.496 52.037 0.097 0.000 0.757 318 A CB 1.986 21.081 19.000 0.158 0.000 1.313 318 A HN 0.588 nan 8.150 nan 0.000 0.423 319 A N 0.121 122.970 122.820 0.048 0.000 2.515 319 A HA 0.836 5.156 4.320 -0.000 0.000 0.298 319 A C -0.343 177.242 177.584 0.001 0.000 1.059 319 A CA 0.053 52.114 52.037 0.040 0.000 0.698 319 A CB 1.179 20.191 19.000 0.021 0.000 1.289 319 A HN 2.352 nan 8.150 nan 0.000 0.404 320 V N -1.621 118.305 119.914 0.022 0.000 3.084 320 V HA 0.685 4.805 4.120 -0.000 0.000 0.311 320 V C -0.357 175.734 176.094 -0.005 0.000 1.311 320 V CA -1.092 61.200 62.300 -0.013 0.000 1.062 320 V CB 1.005 32.840 31.823 0.019 0.000 1.113 320 V HN 0.799 nan 8.190 nan 0.000 0.468 321 E N 1.505 121.695 120.200 -0.016 0.000 2.502 321 E HA 0.082 4.432 4.350 -0.000 0.000 0.261 321 E C -1.842 174.778 176.600 0.033 0.000 0.974 321 E CA -0.912 55.477 56.400 -0.019 0.000 0.936 321 E CB 0.909 30.597 29.700 -0.020 0.000 0.926 321 E HN 0.492 nan 8.360 nan 0.000 0.459 322 P HA -0.199 nan 4.420 nan 0.000 0.217 322 P C 1.511 178.945 177.300 0.224 0.000 1.158 322 P CA 1.110 64.300 63.100 0.150 0.000 0.887 322 P CB 0.093 31.906 31.700 0.189 0.000 0.792 323 I N -1.000 119.648 120.570 0.129 0.000 2.614 323 I HA -0.170 4.000 4.170 -0.000 0.000 0.258 323 I C 0.500 176.583 176.117 -0.057 0.000 1.189 323 I CA 1.524 62.867 61.300 0.072 0.000 1.462 323 I CB -0.063 37.952 38.000 0.026 0.000 1.092 323 I HN -0.136 nan 8.210 nan 0.000 0.442 324 D N 0.295 120.684 120.400 -0.020 0.000 2.358 324 D HA -0.007 4.633 4.640 -0.000 0.000 0.224 324 D C 1.635 177.902 176.300 -0.055 0.000 1.123 324 D CA -0.001 53.952 54.000 -0.079 0.000 0.833 324 D CB -0.051 40.742 40.800 -0.010 0.000 0.946 324 D HN 0.425 nan 8.370 nan 0.000 0.505 325 F N 0.930 120.905 119.950 0.041 0.000 2.184 325 F HA -0.061 4.465 4.527 -0.000 0.000 0.301 325 F C -1.088 174.748 175.800 0.060 0.000 1.076 325 F CA 0.552 58.587 58.000 0.059 0.000 1.295 325 F CB -2.061 36.979 39.000 0.067 0.000 1.026 325 F HN -0.037 nan 8.300 nan 0.000 0.494 326 P HA -0.185 nan 4.420 nan 0.000 0.218 326 P C 1.777 179.055 177.300 -0.036 0.000 1.146 326 P CA 2.266 65.264 63.100 -0.170 0.000 0.813 326 P CB -0.353 31.148 31.700 -0.331 0.000 0.778 327 I N -5.681 114.876 120.570 -0.023 0.000 3.783 327 I HA 0.255 4.425 4.170 -0.000 0.000 0.310 327 I C 1.888 178.054 176.117 0.082 0.000 1.274 327 I CA 0.366 61.662 61.300 -0.006 0.000 1.294 327 I CB -0.647 37.351 38.000 -0.003 0.000 1.051 327 I HN -0.241 nan 8.210 nan 0.000 0.435 328 A N 2.641 125.574 122.820 0.189 0.000 1.917 328 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 328 A C 0.154 177.849 177.584 0.185 0.000 1.182 328 A CA 1.940 54.134 52.037 0.262 0.000 0.633 328 A CB -1.980 17.154 19.000 0.223 0.000 0.819 328 A HN 0.413 nan 8.150 nan 0.000 0.448 329 P HA -0.073 nan 4.420 nan 0.000 0.220 329 P C 1.513 178.833 177.300 0.032 0.000 1.148 329 P CA 0.980 64.135 63.100 0.091 0.000 0.803 329 P CB -0.111 31.639 31.700 0.084 0.000 0.782 330 V N -1.515 118.339 119.914 -0.101 0.000 2.295 330 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 330 V C 2.074 178.035 176.094 -0.221 0.000 1.049 330 V CA 1.880 64.033 62.300 -0.244 0.000 1.024 330 V CB -1.441 30.082 31.823 -0.500 0.000 0.648 330 V HN 0.057 nan 8.190 nan 0.000 0.447 331 Y N 0.606 120.934 120.300 0.047 0.000 2.220 331 Y HA -0.010 4.540 4.550 0.000 0.000 0.291 331 Y C 2.527 178.461 175.900 0.057 0.000 1.129 331 Y CA 0.960 59.086 58.100 0.044 0.000 1.161 331 Y CB -1.134 37.346 38.460 0.033 0.000 0.997 331 Y HN 0.166 nan 8.280 nan 0.000 0.522 332 A N 0.273 123.212 122.820 0.199 0.000 1.902 332 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 332 A C 2.473 180.135 177.584 0.128 0.000 1.181 332 A CA 1.962 54.090 52.037 0.152 0.000 0.623 332 A CB -1.250 17.835 19.000 0.142 0.000 0.818 332 A HN 0.395 nan 8.150 nan 0.000 0.443 333 A N -0.587 122.313 122.820 0.133 0.000 1.902 333 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 333 A C 2.435 180.094 177.584 0.126 0.000 1.181 333 A CA 2.066 54.197 52.037 0.155 0.000 0.623 333 A CB -0.909 18.253 19.000 0.271 0.000 0.818 333 A HN 0.455 nan 8.150 nan 0.000 0.443 334 S N -0.400 115.366 115.700 0.110 0.000 2.382 334 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 334 S C 1.984 176.629 174.600 0.075 0.000 1.027 334 S CA 1.788 60.042 58.200 0.090 0.000 0.991 334 S CB -0.416 62.834 63.200 0.083 0.000 0.823 334 S HN 0.576 nan 8.310 nan 0.000 0.469 335 M N 0.520 120.171 119.600 0.085 0.000 2.086 335 M HA -0.092 4.388 4.480 -0.000 0.000 0.261 335 M C 2.126 178.440 176.300 0.024 0.000 1.067 335 M CA 1.233 56.568 55.300 0.058 0.000 1.116 335 M CB -0.575 32.067 32.600 0.070 0.000 1.348 335 M HN 0.155 nan 8.290 nan 0.000 0.407 336 V N 0.632 120.561 119.914 0.025 0.000 2.358 336 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 336 V C 2.272 178.341 176.094 -0.042 0.000 1.047 336 V CA 1.558 63.850 62.300 -0.013 0.000 1.035 336 V CB -0.630 31.194 31.823 0.003 0.000 0.658 336 V HN 0.448 nan 8.190 nan 0.000 0.452 337 L N -0.057 121.150 121.223 -0.026 0.000 2.012 337 L HA -0.233 4.106 4.340 -0.000 0.000 0.210 337 L C 2.611 179.453 176.870 -0.046 0.000 1.073 337 L CA 2.126 56.935 54.840 -0.050 0.000 0.748 337 L CB -0.648 41.410 42.059 -0.002 0.000 0.891 337 L HN 0.318 nan 8.230 nan 0.000 0.431 338 K N 0.108 120.498 120.400 -0.017 0.000 2.057 338 K HA -0.251 4.069 4.320 -0.000 0.000 0.207 338 K C 1.838 178.418 176.600 -0.032 0.000 1.049 338 K CA 1.866 58.143 56.287 -0.016 0.000 0.931 338 K CB -0.099 32.403 32.500 0.004 0.000 0.714 338 K HN 0.163 nan 8.250 nan 0.000 0.440 339 D N 0.145 120.522 120.400 -0.039 0.000 2.116 339 D HA -0.148 4.492 4.640 -0.000 0.000 0.193 339 D C 1.616 177.876 176.300 -0.067 0.000 0.998 339 D CA 1.495 55.462 54.000 -0.055 0.000 0.836 339 D CB 0.098 40.856 40.800 -0.070 0.000 0.951 339 D HN 0.099 nan 8.370 nan 0.000 0.449 340 V N -0.850 119.014 119.914 -0.083 0.000 3.354 340 V HA 0.257 4.377 4.120 -0.000 0.000 0.258 340 V C 1.626 177.664 176.094 -0.094 0.000 1.159 340 V CA 0.657 62.899 62.300 -0.097 0.000 1.125 340 V CB -0.179 31.562 31.823 -0.137 0.000 0.774 340 V HN 0.482 nan 8.190 nan 0.000 0.464 341 G N 1.012 109.763 108.800 -0.082 0.000 2.212 341 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.255 341 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.255 341 G C -0.165 174.680 174.900 -0.092 0.000 1.062 341 G CA 0.199 45.257 45.100 -0.069 0.000 0.815 341 G HN 0.422 nan 8.290 nan 0.000 0.497 342 L N -0.854 120.292 121.223 -0.128 0.000 2.352 342 L HA 0.631 4.971 4.340 -0.000 0.000 0.269 342 L C 0.799 177.618 176.870 -0.084 0.000 1.034 342 L CA -0.971 53.774 54.840 -0.158 0.000 0.806 342 L CB 1.444 43.319 42.059 -0.307 0.000 1.244 342 L HN 0.059 nan 8.230 nan 0.000 0.447 343 K N 0.503 120.871 120.400 -0.055 0.000 2.139 343 K HA 0.248 4.568 4.320 -0.000 0.000 0.243 343 K C 0.678 177.304 176.600 0.044 0.000 0.983 343 K CA -0.807 55.481 56.287 0.003 0.000 0.890 343 K CB 1.826 34.334 32.500 0.013 0.000 1.090 343 K HN 0.473 nan 8.250 nan 0.000 0.445 344 K N 0.457 120.932 120.400 0.125 0.000 2.113 344 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 344 K C 0.911 177.663 176.600 0.254 0.000 1.047 344 K CA 1.884 58.343 56.287 0.287 0.000 0.928 344 K CB -0.088 32.579 32.500 0.277 0.000 0.716 344 K HN 0.412 nan 8.250 nan 0.000 0.446 345 E N 1.277 121.562 120.200 0.141 0.000 2.333 345 E HA -0.137 4.213 4.350 -0.000 0.000 0.198 345 E C 1.157 177.812 176.600 0.091 0.000 1.007 345 E CA 1.306 57.775 56.400 0.115 0.000 0.845 345 E CB -0.093 29.649 29.700 0.071 0.000 0.766 345 E HN 0.414 nan 8.360 nan 0.000 0.507 346 D N -0.168 120.262 120.400 0.050 0.000 2.355 346 D HA -0.027 4.613 4.640 -0.000 0.000 0.218 346 D C 0.062 176.380 176.300 0.030 0.000 1.004 346 D CA 0.315 54.330 54.000 0.025 0.000 0.880 346 D CB 0.290 41.053 40.800 -0.060 0.000 0.911 346 D HN 0.127 nan 8.370 nan 0.000 0.528 347 I N 1.246 121.813 120.570 -0.005 0.000 2.325 347 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 347 I C 1.390 177.495 176.117 -0.020 0.000 1.019 347 I CA -0.593 60.627 61.300 -0.132 0.000 1.302 347 I CB 1.019 38.681 38.000 -0.562 0.000 1.401 347 I HN -0.194 nan 8.210 nan 0.000 0.485 348 A N 7.887 130.695 122.820 -0.019 0.000 1.898 348 A HA 0.127 4.447 4.320 -0.000 0.000 0.214 348 A C 0.873 178.486 177.584 0.049 0.000 1.183 348 A CA 0.857 52.910 52.037 0.027 0.000 0.622 348 A CB 0.128 19.132 19.000 0.007 0.000 0.824 348 A HN 0.757 nan 8.150 nan 0.000 0.444 349 M N -3.618 115.969 119.600 -0.022 0.000 2.421 349 M HA 0.652 5.132 4.480 -0.000 0.000 0.287 349 M C -2.265 174.010 176.300 -0.041 0.000 1.183 349 M CA -0.639 54.699 55.300 0.062 0.000 0.916 349 M CB 1.436 34.078 32.600 0.069 0.000 1.701 349 M HN 0.104 nan 8.290 nan 0.000 0.470 350 W N 1.113 122.448 121.300 0.059 0.000 2.632 350 W HA 0.553 5.213 4.660 -0.001 0.000 0.328 350 W C -0.437 176.126 176.519 0.072 0.000 1.044 350 W CA -0.004 57.376 57.345 0.058 0.000 1.225 350 W CB 1.550 31.037 29.460 0.045 0.000 1.396 350 W HN 0.499 nan 8.180 nan 0.000 0.499 351 E N 2.889 123.256 120.200 0.279 0.000 2.149 351 E HA 0.307 4.657 4.350 -0.000 0.000 0.255 351 E C -1.207 175.512 176.600 0.197 0.000 0.888 351 E CA -0.596 55.931 56.400 0.211 0.000 0.742 351 E CB 1.773 31.573 29.700 0.166 0.000 1.164 351 E HN 0.158 nan 8.360 nan 0.000 0.422 352 V N 3.640 123.662 119.914 0.180 0.000 2.311 352 V HA 0.131 4.251 4.120 -0.000 0.000 0.275 352 V C 0.414 176.548 176.094 0.066 0.000 1.022 352 V CA -1.021 61.354 62.300 0.125 0.000 0.830 352 V CB 1.023 32.899 31.823 0.088 0.000 1.012 352 V HN 0.482 nan 8.190 nan 0.000 0.452 353 N N 3.824 122.549 118.700 0.042 0.000 2.359 353 N HA -0.067 4.673 4.740 -0.000 0.000 0.261 353 N C 0.614 176.087 175.510 -0.062 0.000 1.267 353 N CA 0.455 53.489 53.050 -0.027 0.000 0.864 353 N CB 0.465 38.914 38.487 -0.064 0.000 1.063 353 N HN 0.681 nan 8.380 nan 0.000 0.474 354 E N 2.949 123.097 120.200 -0.086 0.000 2.676 354 E HA 0.048 4.398 4.350 -0.000 0.000 0.318 354 E C 0.859 177.351 176.600 -0.180 0.000 1.514 354 E CA -0.278 56.081 56.400 -0.070 0.000 1.667 354 E CB -0.175 29.541 29.700 0.027 0.000 1.336 354 E HN 0.657 nan 8.360 nan 0.000 0.492 355 A N 1.389 124.092 122.820 -0.196 0.000 1.917 355 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 355 A C 0.473 177.712 177.584 -0.575 0.000 1.182 355 A CA 1.305 53.155 52.037 -0.312 0.000 0.633 355 A CB -0.014 18.990 19.000 0.007 0.000 0.819 355 A HN 0.349 nan 8.150 nan 0.000 0.448 356 F N -3.555 116.423 119.950 0.046 0.000 2.613 356 F HA 0.399 4.925 4.527 -0.000 0.000 0.310 356 F C 1.321 177.114 175.800 -0.010 0.000 1.085 356 F CA -0.365 57.668 58.000 0.055 0.000 0.945 356 F CB 1.536 40.569 39.000 0.055 0.000 1.298 356 F HN -0.117 nan 8.300 nan 0.000 0.455 357 S N 1.220 117.042 115.700 0.203 0.000 2.374 357 S HA -0.173 4.297 4.470 -0.000 0.000 0.227 357 S C 2.097 176.626 174.600 -0.119 0.000 1.037 357 S CA 1.242 59.462 58.200 0.033 0.000 1.024 357 S CB -0.254 63.088 63.200 0.236 0.000 0.861 357 S HN 0.646 nan 8.310 nan 0.000 0.456 358 L N 2.151 123.391 121.223 0.029 0.000 2.021 358 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 358 L C 2.134 178.953 176.870 -0.084 0.000 1.074 358 L CA 1.962 56.779 54.840 -0.039 0.000 0.760 358 L CB -1.240 40.791 42.059 -0.047 0.000 0.889 358 L HN 0.220 nan 8.230 nan 0.000 0.433 359 V N -0.195 119.711 119.914 -0.012 0.000 2.287 359 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 359 V C 2.788 178.808 176.094 -0.123 0.000 1.053 359 V CA 1.703 63.987 62.300 -0.027 0.000 1.027 359 V CB -0.573 31.311 31.823 0.100 0.000 0.646 359 V HN 0.356 nan 8.190 nan 0.000 0.447 360 V N -0.274 119.500 119.914 -0.235 0.000 2.343 360 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 360 V C 2.295 178.199 176.094 -0.317 0.000 1.051 360 V CA 1.950 64.051 62.300 -0.331 0.000 1.036 360 V CB -0.624 30.809 31.823 -0.649 0.000 0.654 360 V HN 0.437 nan 8.190 nan 0.000 0.451 361 L N 0.152 121.169 121.223 -0.344 0.000 2.056 361 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 361 L C 2.774 179.550 176.870 -0.157 0.000 1.078 361 L CA 1.493 56.203 54.840 -0.217 0.000 0.749 361 L CB -0.835 41.127 42.059 -0.162 0.000 0.901 361 L HN 0.352 nan 8.230 nan 0.000 0.433 362 A N 0.174 122.905 122.820 -0.147 0.000 1.908 362 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 362 A C 2.107 179.603 177.584 -0.146 0.000 1.181 362 A CA 2.004 53.963 52.037 -0.130 0.000 0.627 362 A CB -0.695 18.232 19.000 -0.122 0.000 0.818 362 A HN 0.488 nan 8.150 nan 0.000 0.445 363 N N -0.291 118.315 118.700 -0.157 0.000 2.106 363 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 363 N C 1.806 177.183 175.510 -0.222 0.000 1.029 363 N CA 1.615 54.558 53.050 -0.178 0.000 0.848 363 N CB -0.278 38.119 38.487 -0.150 0.000 1.007 363 N HN 0.512 nan 8.380 nan 0.000 0.423 364 I N 1.699 122.139 120.570 -0.216 0.000 2.163 364 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 364 I C 2.643 178.650 176.117 -0.184 0.000 1.085 364 I CA 1.215 62.380 61.300 -0.225 0.000 1.347 364 I CB -0.186 37.715 38.000 -0.165 0.000 1.044 364 I HN 0.155 nan 8.210 nan 0.000 0.408 365 K N 0.984 121.296 120.400 -0.145 0.000 2.026 365 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 365 K C 2.214 178.741 176.600 -0.121 0.000 1.048 365 K CA 1.583 57.801 56.287 -0.115 0.000 0.929 365 K CB -0.053 32.390 32.500 -0.095 0.000 0.713 365 K HN 0.209 nan 8.250 nan 0.000 0.439 366 M N 0.493 120.009 119.600 -0.141 0.000 2.200 366 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 366 M C 1.954 178.162 176.300 -0.153 0.000 1.066 366 M CA 1.243 56.457 55.300 -0.143 0.000 1.127 366 M CB 0.037 32.531 32.600 -0.177 0.000 1.379 366 M HN 0.153 nan 8.290 nan 0.000 0.420 367 L N -0.349 120.759 121.223 -0.192 0.000 2.446 367 L HA 0.016 4.356 4.340 -0.000 0.000 0.219 367 L C 0.087 176.850 176.870 -0.178 0.000 1.116 367 L CA 0.146 54.865 54.840 -0.203 0.000 0.844 367 L CB -0.228 41.636 42.059 -0.324 0.000 0.970 367 L HN 0.313 nan 8.230 nan 0.000 0.457 368 E N 1.433 121.533 120.200 -0.166 0.000 2.230 368 E HA -0.223 4.127 4.350 -0.000 0.000 0.206 368 E C -0.248 176.263 176.600 -0.148 0.000 1.309 368 E CA 0.320 56.643 56.400 -0.128 0.000 0.697 368 E CB -1.717 27.935 29.700 -0.080 0.000 1.146 368 E HN 0.599 nan 8.360 nan 0.000 0.363 369 I N -2.745 117.684 120.570 -0.235 0.000 2.707 369 I HA 0.466 4.636 4.170 -0.000 0.000 0.309 369 I C 0.453 176.465 176.117 -0.176 0.000 1.001 369 I CA -1.122 60.021 61.300 -0.262 0.000 1.129 369 I CB 1.275 38.909 38.000 -0.610 0.000 1.308 369 I HN -0.207 nan 8.210 nan 0.000 0.466 370 D N 5.542 125.881 120.400 -0.101 0.000 2.382 370 D HA 0.138 4.778 4.640 -0.000 0.000 0.259 370 D C -1.500 174.776 176.300 -0.040 0.000 1.224 370 D CA -2.233 51.744 54.000 -0.038 0.000 0.894 370 D CB 1.169 41.980 40.800 0.018 0.000 1.127 370 D HN 0.353 nan 8.370 nan 0.000 0.487 371 P HA -0.142 nan 4.420 nan 0.000 0.225 371 P C 0.821 178.144 177.300 0.038 0.000 1.148 371 P CA 0.736 63.840 63.100 0.006 0.000 0.779 371 P CB 0.433 32.148 31.700 0.025 0.000 0.780 372 Q N -0.055 119.766 119.800 0.035 0.000 2.472 372 Q HA 0.013 4.353 4.340 -0.000 0.000 0.208 372 Q C 1.414 177.459 176.000 0.075 0.000 0.958 372 Q CA 0.860 56.690 55.803 0.045 0.000 0.932 372 Q CB -0.058 28.700 28.738 0.034 0.000 1.007 372 Q HN 0.447 nan 8.270 nan 0.000 0.508 373 K N -0.241 120.221 120.400 0.104 0.000 2.358 373 K HA 0.199 4.519 4.320 -0.000 0.000 0.197 373 K C -0.064 176.687 176.600 0.251 0.000 1.025 373 K CA 0.001 56.401 56.287 0.188 0.000 1.104 373 K CB 1.291 33.954 32.500 0.271 0.000 0.855 373 K HN -0.143 nan 8.250 nan 0.000 0.531 374 V N 2.699 122.716 119.914 0.170 0.000 2.417 374 V HA 0.125 4.245 4.120 -0.000 0.000 0.291 374 V C -0.310 175.892 176.094 0.180 0.000 1.024 374 V CA -1.112 61.303 62.300 0.192 0.000 0.861 374 V CB 1.224 33.103 31.823 0.094 0.000 0.985 374 V HN 0.403 nan 8.190 nan 0.000 0.436 375 N N 3.325 122.142 118.700 0.195 0.000 2.705 375 N HA -0.204 4.536 4.740 -0.000 0.000 0.255 375 N C 0.855 176.425 175.510 0.101 0.000 1.008 375 N CA 0.660 53.801 53.050 0.152 0.000 0.742 375 N CB -0.781 37.812 38.487 0.178 0.000 0.906 375 N HN 0.734 nan 8.380 nan 0.000 0.541 376 I N -0.430 120.209 120.570 0.115 0.000 2.361 376 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 376 I C 1.115 177.259 176.117 0.045 0.000 1.133 376 I CA 1.116 62.463 61.300 0.079 0.000 1.413 376 I CB -0.062 37.992 38.000 0.091 0.000 1.073 376 I HN 0.212 nan 8.210 nan 0.000 0.424 377 N N 1.078 119.809 118.700 0.051 0.000 2.321 377 N HA 0.275 5.015 4.740 -0.000 0.000 0.242 377 N C 0.371 175.879 175.510 -0.002 0.000 1.141 377 N CA 0.625 53.673 53.050 -0.003 0.000 0.864 377 N CB 0.941 39.403 38.487 -0.041 0.000 1.100 377 N HN 0.414 nan 8.380 nan 0.000 0.510 378 G N -0.895 107.899 108.800 -0.011 0.000 2.631 378 G HA2 0.195 4.155 3.960 -0.000 0.000 0.504 378 G HA3 0.195 4.155 3.960 -0.000 0.000 0.504 378 G C -0.281 174.600 174.900 -0.030 0.000 1.306 378 G CA -0.560 44.524 45.100 -0.027 0.000 0.897 378 G HN 0.574 nan 8.290 nan 0.000 0.520 379 G N -3.020 105.755 108.800 -0.041 0.000 2.570 379 G HA2 0.751 4.711 3.960 -0.000 0.000 0.310 379 G HA3 0.751 4.711 3.960 -0.000 0.000 0.310 379 G C 0.999 175.863 174.900 -0.061 0.000 1.266 379 G CA 1.193 46.273 45.100 -0.033 0.000 0.825 379 G HN 2.139 nan 8.290 nan 0.000 0.483 380 A N -0.809 121.967 122.820 -0.074 0.000 2.024 380 A HA 0.111 4.431 4.320 -0.000 0.000 0.220 380 A C 2.445 179.976 177.584 -0.090 0.000 1.164 380 A CA 2.482 54.458 52.037 -0.103 0.000 0.643 380 A CB -0.569 18.272 19.000 -0.265 0.000 0.806 380 A HN 0.997 nan 8.150 nan 0.000 0.451 381 V N 0.427 120.291 119.914 -0.083 0.000 2.490 381 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 381 V C 2.761 178.701 176.094 -0.258 0.000 1.061 381 V CA 2.369 64.621 62.300 -0.080 0.000 1.064 381 V CB -0.353 31.485 31.823 0.026 0.000 0.670 381 V HN 0.843 nan 8.190 nan 0.000 0.461 382 S N -1.609 113.847 115.700 -0.406 0.000 2.564 382 S HA 0.192 4.662 4.470 -0.000 0.000 0.231 382 S C 1.643 176.151 174.600 -0.154 0.000 1.067 382 S CA 0.053 57.834 58.200 -0.699 0.000 0.908 382 S CB -0.082 62.600 63.200 -0.863 0.000 0.809 382 S HN 0.427 nan 8.310 nan 0.000 0.491 383 L N 1.627 122.810 121.223 -0.066 0.000 2.446 383 L HA 0.386 4.726 4.340 -0.000 0.000 0.219 383 L C 1.380 178.275 176.870 0.040 0.000 1.116 383 L CA 0.471 55.330 54.840 0.031 0.000 0.844 383 L CB -0.887 41.170 42.059 -0.003 0.000 0.970 383 L HN 0.654 nan 8.230 nan 0.000 0.457 384 G N -0.182 108.632 108.800 0.024 0.000 2.663 384 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 384 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 384 G C -0.965 174.000 174.900 0.108 0.000 1.288 384 G CA -0.599 44.540 45.100 0.065 0.000 0.836 384 G HN 0.318 nan 8.290 nan 0.000 0.584 385 H N 0.873 119.931 119.070 -0.020 0.000 2.490 385 H HA 0.541 5.097 4.556 0.000 0.000 0.230 385 H C -2.621 172.691 175.328 -0.027 0.000 1.417 385 H CA -1.956 54.071 56.048 -0.035 0.000 1.449 385 H CB 1.039 30.757 29.762 -0.072 0.000 1.649 385 H HN 0.392 nan 8.280 nan 0.000 0.519 386 P HA 0.078 nan 4.420 nan 0.000 0.274 386 P C 1.676 178.897 177.300 -0.131 0.000 1.291 386 P CA -0.167 62.902 63.100 -0.052 0.000 0.815 386 P CB 0.157 31.863 31.700 0.010 0.000 0.897 387 I N 1.114 121.504 120.570 -0.299 0.000 2.208 387 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 387 I C 1.872 177.907 176.117 -0.136 0.000 1.097 387 I CA 1.895 62.941 61.300 -0.424 0.000 1.363 387 I CB -1.284 36.434 38.000 -0.470 0.000 1.051 387 I HN 0.245 nan 8.210 nan 0.000 0.413 388 G N 0.861 109.610 108.800 -0.084 0.000 2.509 388 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 388 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 388 G C 1.661 176.564 174.900 0.004 0.000 1.124 388 G CA 0.658 45.739 45.100 -0.032 0.000 0.776 388 G HN 0.440 nan 8.290 nan 0.000 0.547 389 M N 0.440 120.050 119.600 0.017 0.000 2.447 389 M HA 0.075 4.555 4.480 -0.000 0.000 0.266 389 M C 2.383 178.725 176.300 0.070 0.000 1.120 389 M CA 0.863 56.188 55.300 0.042 0.000 1.166 389 M CB -0.136 32.489 32.600 0.041 0.000 1.349 389 M HN 0.164 nan 8.290 nan 0.000 0.463 390 S N 1.034 116.801 115.700 0.110 0.000 2.383 390 S HA -0.107 4.363 4.470 -0.000 0.000 0.229 390 S C 1.869 176.524 174.600 0.092 0.000 1.030 390 S CA 1.479 59.757 58.200 0.131 0.000 1.002 390 S CB -0.925 62.420 63.200 0.242 0.000 0.829 390 S HN 0.751 nan 8.310 nan 0.000 0.467 391 G N 1.022 109.875 108.800 0.087 0.000 2.432 391 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.219 391 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.219 391 G C 1.458 176.391 174.900 0.056 0.000 1.135 391 G CA 0.912 46.052 45.100 0.066 0.000 0.767 391 G HN 0.591 nan 8.290 nan 0.000 0.550 392 A N 0.530 123.383 122.820 0.054 0.000 1.898 392 A HA 0.141 4.461 4.320 -0.000 0.000 0.214 392 A C 2.273 179.900 177.584 0.073 0.000 1.183 392 A CA 1.520 53.589 52.037 0.053 0.000 0.622 392 A CB -0.413 18.616 19.000 0.047 0.000 0.824 392 A HN 0.332 nan 8.150 nan 0.000 0.444 393 R N 0.623 121.171 120.500 0.080 0.000 2.096 393 R HA -0.178 4.162 4.340 -0.000 0.000 0.240 393 R C 2.083 178.460 176.300 0.128 0.000 1.139 393 R CA 2.180 58.339 56.100 0.099 0.000 0.952 393 R CB -0.623 29.723 30.300 0.078 0.000 0.854 393 R HN 0.702 nan 8.270 nan 0.000 0.436 394 I N -1.991 118.644 120.570 0.108 0.000 2.439 394 I HA -0.106 4.064 4.170 -0.000 0.000 0.251 394 I C 1.811 178.010 176.117 0.137 0.000 1.139 394 I CA 0.910 62.289 61.300 0.131 0.000 1.438 394 I CB -0.281 37.778 38.000 0.099 0.000 1.085 394 I HN -0.070 nan 8.210 nan 0.000 0.427 395 V N 2.461 122.432 119.914 0.096 0.000 2.358 395 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 395 V C 2.902 179.037 176.094 0.067 0.000 1.047 395 V CA 2.130 64.471 62.300 0.068 0.000 1.035 395 V CB -1.484 30.364 31.823 0.041 0.000 0.658 395 V HN 0.633 nan 8.190 nan 0.000 0.452 396 G N -0.951 107.908 108.800 0.098 0.000 2.422 396 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.218 396 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.218 396 G C 1.451 176.471 174.900 0.200 0.000 1.146 396 G CA 1.285 46.460 45.100 0.125 0.000 0.769 396 G HN 0.637 nan 8.290 nan 0.000 0.547 397 H N 0.473 119.627 119.070 0.139 0.000 2.321 397 H HA 0.105 4.661 4.556 0.000 0.000 0.300 397 H C 2.542 177.926 175.328 0.093 0.000 1.087 397 H CA 1.329 57.470 56.048 0.154 0.000 1.319 397 H CB -0.289 29.557 29.762 0.141 0.000 1.379 397 H HN 0.258 nan 8.280 nan 0.000 0.501 398 L N -0.059 121.160 121.223 -0.007 0.000 2.042 398 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 398 L C 2.791 179.578 176.870 -0.139 0.000 1.076 398 L CA 1.860 56.649 54.840 -0.086 0.000 0.749 398 L CB -0.879 41.170 42.059 -0.017 0.000 0.893 398 L HN 0.547 nan 8.230 nan 0.000 0.432 399 T N -3.701 110.773 114.554 -0.133 0.000 2.803 399 T HA -0.247 4.103 4.350 -0.000 0.000 0.269 399 T C 1.806 176.309 174.700 -0.329 0.000 1.052 399 T CA 1.367 63.331 62.100 -0.227 0.000 1.136 399 T CB -0.382 68.324 68.868 -0.271 0.000 0.864 399 T HN 0.387 nan 8.240 nan 0.000 0.467 400 H N 0.472 119.452 119.070 -0.150 0.000 2.431 400 H HA 0.461 5.017 4.556 -0.000 0.000 0.295 400 H C 2.675 177.865 175.328 -0.229 0.000 1.038 400 H CA 1.151 57.099 56.048 -0.168 0.000 1.360 400 H CB -0.270 29.404 29.762 -0.147 0.000 1.433 400 H HN 0.580 nan 8.280 nan 0.000 0.536 401 A N 1.105 123.781 122.820 -0.240 0.000 2.021 401 A HA 0.119 4.439 4.320 -0.000 0.000 0.216 401 A C 1.319 178.804 177.584 -0.165 0.000 1.163 401 A CA -0.107 51.766 52.037 -0.273 0.000 0.676 401 A CB -0.393 18.312 19.000 -0.490 0.000 0.818 401 A HN 0.113 nan 8.150 nan 0.000 0.453 402 L N 0.796 121.930 121.223 -0.148 0.000 2.461 402 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 402 L C 0.319 177.128 176.870 -0.101 0.000 1.197 402 L CA -0.008 54.765 54.840 -0.111 0.000 0.836 402 L CB 0.580 42.571 42.059 -0.113 0.000 1.105 402 L HN 0.229 nan 8.230 nan 0.000 0.477 403 K N 1.705 122.054 120.400 -0.086 0.000 2.098 403 K HA 0.185 4.505 4.320 -0.000 0.000 0.257 403 K C -0.317 176.227 176.600 -0.093 0.000 0.999 403 K CA -0.703 55.536 56.287 -0.079 0.000 0.924 403 K CB 0.769 33.232 32.500 -0.062 0.000 1.028 403 K HN 0.464 nan 8.250 nan 0.000 0.466 404 Q N 0.465 120.213 119.800 -0.086 0.000 2.398 404 Q HA -0.163 4.177 4.340 -0.000 0.000 0.329 404 Q C 0.667 176.598 176.000 -0.115 0.000 1.079 404 Q CA 1.565 57.310 55.803 -0.096 0.000 1.041 404 Q CB -0.104 28.589 28.738 -0.075 0.000 1.084 404 Q HN 0.875 nan 8.270 nan 0.000 0.386 405 G N 3.091 111.796 108.800 -0.158 0.000 2.225 405 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 405 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 405 G C -0.241 174.478 174.900 -0.301 0.000 0.988 405 G CA 0.322 45.296 45.100 -0.211 0.000 0.625 405 G HN 0.655 nan 8.290 nan 0.000 0.527 406 E N -0.221 119.841 120.200 -0.230 0.000 2.343 406 E HA 0.485 4.835 4.350 -0.000 0.000 0.269 406 E C -0.603 175.834 176.600 -0.273 0.000 1.047 406 E CA -0.509 55.775 56.400 -0.194 0.000 0.874 406 E CB 0.612 30.253 29.700 -0.098 0.000 1.033 406 E HN 0.339 nan 8.360 nan 0.000 0.409 407 Y N 0.189 120.433 120.300 -0.092 0.000 2.323 407 Y HA 0.449 4.999 4.550 -0.000 0.000 0.331 407 Y C 0.808 176.606 175.900 -0.170 0.000 1.092 407 Y CA -0.323 57.703 58.100 -0.124 0.000 1.150 407 Y CB 1.834 40.213 38.460 -0.135 0.000 1.200 407 Y HN 0.502 nan 8.280 nan 0.000 0.472 408 G N 3.147 111.941 108.800 -0.010 0.000 2.482 408 G HA2 0.628 4.588 3.960 -0.000 0.000 0.317 408 G HA3 0.628 4.588 3.960 -0.000 0.000 0.317 408 G C -2.064 172.740 174.900 -0.161 0.000 1.241 408 G CA -0.763 44.270 45.100 -0.113 0.000 0.967 408 G HN 0.629 nan 8.290 nan 0.000 0.482 409 L N 1.614 122.659 121.223 -0.296 0.000 2.376 409 L HA 0.793 5.133 4.340 -0.000 0.000 0.275 409 L C -0.011 176.812 176.870 -0.078 0.000 0.987 409 L CA -0.805 53.871 54.840 -0.273 0.000 0.828 409 L CB 1.760 43.443 42.059 -0.626 0.000 1.249 409 L HN 0.674 nan 8.230 nan 0.000 0.409 410 A N 3.162 125.992 122.820 0.017 0.000 2.337 410 A HA 0.874 5.194 4.320 -0.000 0.000 0.329 410 A C -0.666 176.984 177.584 0.110 0.000 1.146 410 A CA -0.259 51.830 52.037 0.087 0.000 0.800 410 A CB 1.588 20.634 19.000 0.076 0.000 1.220 410 A HN 0.701 nan 8.150 nan 0.000 0.472 411 S N 1.039 116.820 115.700 0.135 0.000 2.564 411 S HA 0.818 5.288 4.470 -0.000 0.000 0.274 411 S C -0.907 173.757 174.600 0.106 0.000 1.124 411 S CA -0.559 57.718 58.200 0.128 0.000 0.869 411 S CB 1.370 64.664 63.200 0.157 0.000 1.105 411 S HN 1.437 nan 8.310 nan 0.000 0.472 412 I N 1.445 122.074 120.570 0.098 0.000 2.680 412 I HA 0.499 4.669 4.170 -0.000 0.000 0.291 412 I C -0.563 175.615 176.117 0.102 0.000 1.244 412 I CA -0.721 60.631 61.300 0.086 0.000 1.042 412 I CB 1.334 39.377 38.000 0.071 0.000 1.277 412 I HN 1.246 nan 8.210 nan 0.000 0.423 413 C N 5.184 124.560 119.300 0.126 0.000 2.422 413 C HA 0.727 5.187 4.460 -0.000 0.000 0.364 413 C C -0.331 174.710 174.990 0.085 0.000 1.251 413 C CA -0.382 58.739 59.018 0.171 0.000 2.441 413 C CB 0.728 28.672 27.740 0.340 0.000 2.393 413 C HN 0.869 nan 8.230 nan 0.000 0.606 414 N N 0.109 118.827 118.700 0.031 0.000 2.308 414 N HA 0.397 5.137 4.740 -0.000 0.000 0.283 414 N C -0.344 175.019 175.510 -0.246 0.000 1.105 414 N CA -0.236 52.752 53.050 -0.104 0.000 0.840 414 N CB 1.703 40.170 38.487 -0.033 0.000 1.633 414 N HN 1.125 nan 8.380 nan 0.000 0.476 415 G N -0.690 107.875 108.800 -0.391 0.000 2.391 415 G HA2 0.337 4.297 3.960 -0.000 0.000 0.234 415 G HA3 0.337 4.297 3.960 -0.000 0.000 0.234 415 G C 1.177 176.022 174.900 -0.093 0.000 1.284 415 G CA 0.584 45.463 45.100 -0.367 0.000 0.873 415 G HN 1.433 nan 8.290 nan 0.000 0.549 416 G N 0.095 108.921 108.800 0.044 0.000 2.213 416 G HA2 0.223 4.183 3.960 -0.000 0.000 0.226 416 G HA3 0.223 4.183 3.960 -0.000 0.000 0.226 416 G C 1.351 176.340 174.900 0.147 0.000 0.992 416 G CA 0.896 46.099 45.100 0.173 0.000 0.632 416 G HN 2.668 nan 8.290 nan 0.000 0.511 417 G N -1.052 107.849 108.800 0.168 0.000 2.154 417 G HA2 0.355 4.315 3.960 -0.000 0.000 0.186 417 G HA3 0.355 4.315 3.960 -0.000 0.000 0.186 417 G C 1.082 176.077 174.900 0.158 0.000 1.000 417 G CA 0.861 46.078 45.100 0.195 0.000 0.664 417 G HN 1.998 nan 8.290 nan 0.000 0.513 418 G N -0.681 108.195 108.800 0.127 0.000 2.488 418 G HA2 0.983 4.943 3.960 -0.000 0.000 0.318 418 G HA3 0.983 4.943 3.960 -0.000 0.000 0.318 418 G C -0.147 174.830 174.900 0.130 0.000 1.188 418 G CA 0.104 45.267 45.100 0.105 0.000 0.944 418 G HN 1.655 nan 8.290 nan 0.000 0.495 419 A N -0.495 122.396 122.820 0.119 0.000 2.594 419 A HA 0.796 5.116 4.320 -0.000 0.000 0.295 419 A C -0.473 177.174 177.584 0.105 0.000 1.071 419 A CA -0.508 51.600 52.037 0.119 0.000 0.685 419 A CB 1.479 20.565 19.000 0.143 0.000 1.285 419 A HN 0.953 nan 8.150 nan 0.000 0.405 420 S N -0.474 115.284 115.700 0.097 0.000 2.568 420 S HA 0.908 5.378 4.470 -0.000 0.000 0.302 420 S C -0.194 174.471 174.600 0.110 0.000 1.082 420 S CA 0.046 58.305 58.200 0.098 0.000 1.009 420 S CB 1.787 65.029 63.200 0.071 0.000 1.069 420 S HN 1.865 nan 8.310 nan 0.000 0.500 421 A N 2.012 124.908 122.820 0.127 0.000 2.556 421 A HA 0.910 5.230 4.320 -0.000 0.000 0.294 421 A C -1.134 176.541 177.584 0.151 0.000 1.091 421 A CA -0.708 51.404 52.037 0.126 0.000 0.704 421 A CB 1.703 20.778 19.000 0.124 0.000 1.300 421 A HN 0.833 nan 8.150 nan 0.000 0.406 422 M N 1.527 121.201 119.600 0.123 0.000 2.371 422 M HA 0.641 5.121 4.480 -0.000 0.000 0.287 422 M C -2.431 173.917 176.300 0.078 0.000 1.149 422 M CA -0.765 54.627 55.300 0.153 0.000 0.929 422 M CB 1.834 34.514 32.600 0.134 0.000 1.683 422 M HN 0.770 nan 8.290 nan 0.000 0.470 423 L N 6.817 128.087 121.223 0.079 0.000 2.313 423 L HA 0.783 5.123 4.340 -0.000 0.000 0.283 423 L C -1.226 175.691 176.870 0.078 0.000 1.013 423 L CA -0.406 54.451 54.840 0.028 0.000 0.816 423 L CB 1.466 43.512 42.059 -0.022 0.000 1.236 423 L HN 0.729 nan 8.230 nan 0.000 0.419 424 I N 1.299 121.910 120.570 0.067 0.000 2.846 424 I HA 0.642 4.812 4.170 -0.000 0.000 0.307 424 I C -1.187 174.963 176.117 0.055 0.000 1.053 424 I CA -0.765 60.570 61.300 0.059 0.000 1.050 424 I CB 2.093 40.101 38.000 0.013 0.000 1.239 424 I HN 0.756 nan 8.210 nan 0.000 0.439 425 Q N 3.164 122.944 119.800 -0.033 0.000 2.330 425 Q HA 0.378 4.718 4.340 -0.000 0.000 0.269 425 Q C -1.115 174.773 176.000 -0.187 0.000 1.022 425 Q CA -0.943 54.724 55.803 -0.228 0.000 0.796 425 Q CB 2.115 30.603 28.738 -0.418 0.000 1.271 425 Q HN 0.646 nan 8.270 nan 0.000 0.450 426 K N 3.165 123.445 120.400 -0.200 0.000 2.350 426 K HA 0.267 4.587 4.320 -0.000 0.000 0.279 426 K C -0.929 175.581 176.600 -0.150 0.000 1.027 426 K CA 0.155 56.349 56.287 -0.156 0.000 0.969 426 K CB 0.386 32.800 32.500 -0.144 0.000 0.954 426 K HN 0.573 nan 8.250 nan 0.000 0.474 427 L N 0.000 121.153 121.223 -0.117 0.000 2.949 427 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 427 L CA 0.000 54.782 54.840 -0.098 0.000 0.813 427 L CB 0.000 42.012 42.059 -0.078 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502