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 2ibu_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 0.000 177.295 177.300 -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 31.700 31.700 -0.000 0.000 0.726 38 T N 0.887 115.435 114.554 -0.010 0.000 2.899 38 T HA 0.463 4.812 4.350 -0.000 0.000 0.284 38 T C 0.425 175.113 174.700 -0.020 0.000 1.004 38 T CA -0.610 61.481 62.100 -0.014 0.000 1.043 38 T CB 0.333 69.194 68.868 -0.012 0.000 1.013 38 T HN 0.235 nan 8.240 nan 0.000 0.518 39 L N 2.410 123.619 121.223 -0.023 0.000 2.455 39 L HA 0.210 4.550 4.340 -0.000 0.000 0.272 39 L C 0.845 177.703 176.870 -0.019 0.000 1.174 39 L CA -0.057 54.767 54.840 -0.027 0.000 0.869 39 L CB 0.180 42.222 42.059 -0.027 0.000 1.130 39 L HN 0.481 nan 8.230 nan 0.000 0.474 40 K N 2.705 123.094 120.400 -0.018 0.000 2.237 40 K HA 0.147 4.467 4.320 -0.000 0.000 0.270 40 K C -0.059 176.541 176.600 -0.001 0.000 1.015 40 K CA -0.475 55.806 56.287 -0.010 0.000 0.949 40 K CB 0.908 33.401 32.500 -0.011 0.000 0.976 40 K HN 0.495 nan 8.250 nan 0.000 0.472 41 E N 2.105 122.306 120.200 0.000 0.000 2.338 41 E HA 0.110 4.460 4.350 -0.000 0.000 0.272 41 E C -1.153 175.455 176.600 0.013 0.000 1.029 41 E CA -0.504 55.899 56.400 0.006 0.000 0.872 41 E CB 0.880 30.580 29.700 0.000 0.000 1.015 41 E HN 0.156 nan 8.360 nan 0.000 0.417 42 V N 5.579 125.510 119.914 0.027 0.000 2.459 42 V HA 0.317 4.437 4.120 -0.000 0.000 0.295 42 V C -0.114 175.992 176.094 0.021 0.000 1.029 42 V CA -0.695 61.623 62.300 0.030 0.000 0.874 42 V CB 1.384 33.244 31.823 0.062 0.000 0.985 42 V HN 0.585 nan 8.190 nan 0.000 0.438 43 V N 3.198 123.114 119.914 0.003 0.000 2.769 43 V HA 0.672 4.792 4.120 -0.000 0.000 0.312 43 V C -0.433 175.651 176.094 -0.017 0.000 1.061 43 V CA -0.881 61.413 62.300 -0.009 0.000 0.931 43 V CB 1.964 33.776 31.823 -0.018 0.000 1.010 43 V HN 0.654 nan 8.190 nan 0.000 0.433 44 I N 4.147 124.699 120.570 -0.029 0.000 2.312 44 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 44 I C 1.169 177.255 176.117 -0.050 0.000 1.031 44 I CA -0.290 60.986 61.300 -0.041 0.000 1.293 44 I CB 1.764 39.731 38.000 -0.056 0.000 1.403 44 I HN 0.766 nan 8.210 nan 0.000 0.484 45 V N 2.291 122.182 119.914 -0.038 0.000 3.125 45 V HA 0.209 4.329 4.120 -0.000 0.000 0.249 45 V C 0.694 176.771 176.094 -0.028 0.000 1.113 45 V CA 0.763 63.044 62.300 -0.033 0.000 1.106 45 V CB -0.051 31.760 31.823 -0.020 0.000 0.768 45 V HN 0.741 nan 8.190 nan 0.000 0.468 46 S N -0.828 114.860 115.700 -0.021 0.000 2.596 46 S HA 0.888 5.358 4.470 -0.000 0.000 0.270 46 S C -0.818 173.795 174.600 0.021 0.000 1.155 46 S CA -0.116 58.090 58.200 0.010 0.000 0.827 46 S CB 1.803 65.027 63.200 0.039 0.000 1.130 46 S HN 1.822 nan 8.310 nan 0.000 0.467 47 A N 1.133 124.014 122.820 0.101 0.000 2.485 47 A HA 0.751 5.071 4.320 -0.000 0.000 0.285 47 A C -0.613 177.129 177.584 0.264 0.000 1.045 47 A CA -0.555 51.566 52.037 0.140 0.000 0.792 47 A CB 1.092 20.129 19.000 0.062 0.000 1.307 47 A HN 0.960 nan 8.150 nan 0.000 0.406 48 T N 1.703 116.349 114.554 0.153 0.000 2.903 48 T HA 0.855 5.205 4.350 -0.000 0.000 0.299 48 T C -0.440 174.317 174.700 0.096 0.000 1.093 48 T CA -0.725 61.446 62.100 0.119 0.000 1.002 48 T CB 1.874 70.793 68.868 0.085 0.000 1.127 48 T HN 1.082 nan 8.240 nan 0.000 0.488 49 R N -0.798 119.753 120.500 0.085 0.000 2.710 49 R HA 0.725 5.065 4.340 -0.000 0.000 0.270 49 R C -0.469 175.873 176.300 0.070 0.000 1.021 49 R CA -1.047 55.098 56.100 0.075 0.000 0.889 49 R CB 0.675 31.023 30.300 0.081 0.000 1.243 49 R HN 0.690 nan 8.270 nan 0.000 0.464 50 T N -0.618 113.971 114.554 0.058 0.000 2.813 50 T HA 0.322 4.672 4.350 -0.000 0.000 0.297 50 T C -2.054 172.685 174.700 0.063 0.000 1.036 50 T CA -1.248 60.885 62.100 0.054 0.000 1.044 50 T CB 0.595 69.485 68.868 0.038 0.000 0.993 50 T HN 0.387 nan 8.240 nan 0.000 0.535 51 P HA 0.221 nan 4.420 nan 0.000 0.269 51 P C -0.435 176.883 177.300 0.030 0.000 1.217 51 P CA -0.210 62.920 63.100 0.050 0.000 0.783 51 P CB 0.236 31.935 31.700 -0.003 0.000 0.898 52 I N 1.110 121.697 120.570 0.027 0.000 2.342 52 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 52 I C 1.159 177.284 176.117 0.013 0.000 1.010 52 I CA 0.023 61.340 61.300 0.028 0.000 1.308 52 I CB 0.874 38.898 38.000 0.041 0.000 1.400 52 I HN 0.315 nan 8.210 nan 0.000 0.488 53 G N 3.995 112.805 108.800 0.017 0.000 2.400 53 G HA2 0.414 4.374 3.960 -0.000 0.000 0.301 53 G HA3 0.414 4.374 3.960 -0.000 0.000 0.301 53 G C -0.352 174.572 174.900 0.040 0.000 1.154 53 G CA -0.336 44.770 45.100 0.010 0.000 0.852 53 G HN 0.565 nan 8.290 nan 0.000 0.511 54 S N -0.075 115.647 115.700 0.036 0.000 2.593 54 S HA 0.217 4.687 4.470 -0.000 0.000 0.269 54 S C -0.076 174.600 174.600 0.126 0.000 1.334 54 S CA -0.378 57.872 58.200 0.082 0.000 1.015 54 S CB 0.713 63.947 63.200 0.057 0.000 0.912 54 S HN 0.435 nan 8.310 nan 0.000 0.541 55 F N 2.897 122.849 119.950 0.003 0.000 2.590 55 F HA 0.112 4.638 4.527 -0.000 0.000 0.389 55 F C 0.976 176.776 175.800 -0.001 0.000 1.049 55 F CA -0.276 57.725 58.000 0.002 0.000 1.199 55 F CB -0.833 38.174 39.000 0.011 0.000 1.058 55 F HN 0.508 nan 8.300 nan 0.000 0.556 56 L N 4.569 125.535 121.223 -0.430 0.000 4.040 56 L HA -0.291 4.049 4.340 -0.000 0.000 0.410 56 L C 0.912 177.690 176.870 -0.153 0.000 1.187 56 L CA 0.453 55.077 54.840 -0.360 0.000 0.956 56 L CB -2.363 39.427 42.059 -0.449 0.000 2.022 56 L HN 0.818 nan 8.230 nan 0.000 0.897 57 G N -0.240 108.508 108.800 -0.086 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 0.999 175.869 174.900 -0.049 0.000 1.320 57 G CA 0.420 45.491 45.100 -0.049 0.000 1.013 57 G HN 0.291 nan 8.290 nan 0.000 0.593 58 S N -0.765 114.910 115.700 -0.041 0.000 2.423 58 S HA 0.033 4.503 4.470 -0.000 0.000 0.231 58 S C 1.793 176.371 174.600 -0.035 0.000 1.014 58 S CA 0.897 59.072 58.200 -0.043 0.000 0.965 58 S CB -0.200 62.969 63.200 -0.051 0.000 0.785 58 S HN 0.262 nan 8.310 nan 0.000 0.495 59 L N 1.918 123.123 121.223 -0.029 0.000 2.808 59 L HA 0.266 4.606 4.340 -0.000 0.000 0.246 59 L C 2.158 179.013 176.870 -0.025 0.000 1.153 59 L CA 0.400 55.228 54.840 -0.021 0.000 0.956 59 L CB -0.034 42.020 42.059 -0.009 0.000 1.270 59 L HN 0.418 nan 8.230 nan 0.000 0.528 60 S N -0.039 115.636 115.700 -0.042 0.000 2.442 60 S HA -0.116 4.354 4.470 -0.000 0.000 0.236 60 S C 1.715 176.284 174.600 -0.052 0.000 1.007 60 S CA 0.793 58.957 58.200 -0.061 0.000 0.965 60 S CB -0.349 62.787 63.200 -0.107 0.000 0.773 60 S HN 0.467 nan 8.310 nan 0.000 0.504 61 L N 0.400 121.599 121.223 -0.040 0.000 2.376 61 L HA 0.233 4.573 4.340 -0.000 0.000 0.219 61 L C 0.599 177.456 176.870 -0.021 0.000 1.133 61 L CA 0.358 55.179 54.840 -0.031 0.000 0.816 61 L CB -0.410 41.633 42.059 -0.027 0.000 0.933 61 L HN 0.292 nan 8.230 nan 0.000 0.449 62 L N 0.897 122.110 121.223 -0.017 0.000 2.292 62 L HA 0.315 4.654 4.340 -0.000 0.000 0.284 62 L C -2.132 174.734 176.870 -0.008 0.000 1.065 62 L CA -2.065 52.770 54.840 -0.010 0.000 0.806 62 L CB 0.564 42.620 42.059 -0.005 0.000 1.175 62 L HN -0.231 nan 8.230 nan 0.000 0.431 63 P HA 0.042 nan 4.420 nan 0.000 0.269 63 P C 0.348 177.648 177.300 0.001 0.000 1.215 63 P CA -0.162 62.937 63.100 -0.003 0.000 0.780 63 P CB 0.846 32.545 31.700 -0.001 0.000 0.898 64 A N 2.131 124.952 122.820 0.002 0.000 1.948 64 A HA -0.226 4.093 4.320 -0.000 0.000 0.220 64 A C 1.967 179.555 177.584 0.007 0.000 1.177 64 A CA 2.707 54.746 52.037 0.004 0.000 0.636 64 A CB -2.088 16.912 19.000 0.001 0.000 0.815 64 A HN 0.666 nan 8.150 nan 0.000 0.449 65 T N -2.193 112.365 114.554 0.006 0.000 2.867 65 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 65 T C 1.806 176.511 174.700 0.010 0.000 1.057 65 T CA 1.664 63.769 62.100 0.009 0.000 1.136 65 T CB -0.160 68.712 68.868 0.007 0.000 0.874 65 T HN 0.405 nan 8.240 nan 0.000 0.466 66 K N 1.465 121.870 120.400 0.008 0.000 2.062 66 K HA 0.189 4.509 4.320 -0.000 0.000 0.205 66 K C 2.196 178.802 176.600 0.011 0.000 1.051 66 K CA 0.987 57.279 56.287 0.008 0.000 0.941 66 K CB -0.888 31.615 32.500 0.005 0.000 0.719 66 K HN 0.432 nan 8.250 nan 0.000 0.440 67 L N -0.089 121.141 121.223 0.011 0.000 2.042 67 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 67 L C 2.456 179.338 176.870 0.020 0.000 1.076 67 L CA 1.589 56.438 54.840 0.016 0.000 0.749 67 L CB -1.084 40.985 42.059 0.016 0.000 0.893 67 L HN 0.473 nan 8.230 nan 0.000 0.432 68 G N -0.814 107.997 108.800 0.018 0.000 2.446 68 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 68 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 68 G C 1.734 176.647 174.900 0.021 0.000 1.168 68 G CA 1.047 46.159 45.100 0.021 0.000 0.771 68 G HN 0.364 nan 8.290 nan 0.000 0.551 69 S N 0.516 116.227 115.700 0.018 0.000 2.370 69 S HA -0.077 4.393 4.470 -0.000 0.000 0.226 69 S C 2.293 176.904 174.600 0.019 0.000 1.033 69 S CA 1.077 59.287 58.200 0.017 0.000 1.011 69 S CB -0.248 62.960 63.200 0.013 0.000 0.852 69 S HN 0.394 nan 8.310 nan 0.000 0.457 70 I N 1.629 122.210 120.570 0.020 0.000 2.163 70 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 70 I C 2.672 178.806 176.117 0.028 0.000 1.085 70 I CA 1.242 62.555 61.300 0.022 0.000 1.347 70 I CB -0.466 37.547 38.000 0.022 0.000 1.044 70 I HN 0.274 nan 8.210 nan 0.000 0.408 71 A N 0.770 123.609 122.820 0.031 0.000 1.898 71 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 71 A C 2.304 179.909 177.584 0.035 0.000 1.181 71 A CA 1.417 53.477 52.037 0.038 0.000 0.620 71 A CB -0.765 18.260 19.000 0.041 0.000 0.819 71 A HN 0.369 nan 8.150 nan 0.000 0.442 72 I N -0.822 119.765 120.570 0.028 0.000 2.202 72 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 72 I C 2.820 178.950 176.117 0.021 0.000 1.091 72 I CA 1.826 63.140 61.300 0.023 0.000 1.368 72 I CB -0.330 37.681 38.000 0.019 0.000 1.058 72 I HN 0.510 nan 8.210 nan 0.000 0.410 73 Q N 0.850 120.663 119.800 0.021 0.000 2.084 73 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 73 Q C 2.225 178.239 176.000 0.023 0.000 0.978 73 Q CA 2.022 57.836 55.803 0.019 0.000 0.844 73 Q CB -0.330 28.419 28.738 0.017 0.000 0.898 73 Q HN 0.553 nan 8.270 nan 0.000 0.426 74 G N 0.167 108.984 108.800 0.028 0.000 2.418 74 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 74 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 74 G C 1.452 176.375 174.900 0.038 0.000 1.158 74 G CA 0.890 46.010 45.100 0.034 0.000 0.771 74 G HN 0.508 nan 8.290 nan 0.000 0.545 75 A N 0.578 123.422 122.820 0.040 0.000 1.933 75 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 75 A C 2.406 180.008 177.584 0.030 0.000 1.175 75 A CA 1.299 53.362 52.037 0.043 0.000 0.628 75 A CB -0.324 18.699 19.000 0.039 0.000 0.814 75 A HN 0.389 nan 8.150 nan 0.000 0.444 76 I N -0.572 120.011 120.570 0.022 0.000 2.252 76 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 76 I C 2.494 178.621 176.117 0.016 0.000 1.102 76 I CA 1.369 62.678 61.300 0.014 0.000 1.385 76 I CB -0.396 37.610 38.000 0.010 0.000 1.064 76 I HN 0.414 nan 8.210 nan 0.000 0.414 77 E N 0.898 121.109 120.200 0.019 0.000 2.058 77 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 77 E C 2.129 178.742 176.600 0.022 0.000 0.997 77 E CA 1.086 57.498 56.400 0.019 0.000 0.801 77 E CB -0.043 29.669 29.700 0.020 0.000 0.746 77 E HN 0.348 nan 8.360 nan 0.000 0.450 78 K N 0.326 120.743 120.400 0.030 0.000 2.147 78 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 78 K C 2.086 178.704 176.600 0.030 0.000 1.049 78 K CA 0.953 57.261 56.287 0.037 0.000 0.936 78 K CB -0.195 32.339 32.500 0.057 0.000 0.722 78 K HN 0.080 nan 8.250 nan 0.000 0.446 79 A N 0.605 123.439 122.820 0.023 0.000 2.019 79 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 79 A C 1.599 179.189 177.584 0.009 0.000 1.164 79 A CA 1.605 53.650 52.037 0.013 0.000 0.644 79 A CB -0.588 18.416 19.000 0.008 0.000 0.805 79 A HN 0.429 nan 8.150 nan 0.000 0.449 80 G N -0.769 108.037 108.800 0.010 0.000 2.160 80 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.251 80 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.251 80 G C 0.165 175.067 174.900 0.004 0.000 1.008 80 G CA 0.492 45.596 45.100 0.007 0.000 0.724 80 G HN 1.408 nan 8.290 nan 0.000 0.514 81 I N -2.651 117.921 120.570 0.003 0.000 2.750 81 I HA 0.802 4.972 4.170 -0.000 0.000 0.308 81 I C -2.153 173.964 176.117 0.001 0.000 1.016 81 I CA -3.278 58.022 61.300 0.000 0.000 1.098 81 I CB 1.397 39.395 38.000 -0.002 0.000 1.279 81 I HN -0.147 nan 8.210 nan 0.000 0.454 82 P HA 0.112 nan 4.420 nan 0.000 0.268 82 P C 0.087 177.387 177.300 -0.001 0.000 1.204 82 P CA -0.431 62.669 63.100 0.000 0.000 0.768 82 P CB 0.640 32.340 31.700 -0.000 0.000 0.842 83 K N 2.064 122.465 120.400 0.001 0.000 2.209 83 K HA -0.187 4.133 4.320 -0.000 0.000 0.204 83 K C 0.740 177.338 176.600 -0.003 0.000 1.048 83 K CA 1.514 57.801 56.287 -0.000 0.000 0.940 83 K CB -0.253 32.248 32.500 0.002 0.000 0.729 83 K HN 0.221 nan 8.250 nan 0.000 0.451 84 E N 1.245 121.444 120.200 -0.002 0.000 2.401 84 E HA -0.100 4.250 4.350 -0.000 0.000 0.199 84 E C 1.595 178.191 176.600 -0.005 0.000 1.023 84 E CA 0.722 57.120 56.400 -0.003 0.000 0.859 84 E CB 0.030 29.729 29.700 -0.002 0.000 0.780 84 E HN 0.343 nan 8.360 nan 0.000 0.523 85 E N -0.001 120.195 120.200 -0.006 0.000 2.274 85 E HA -0.031 4.319 4.350 -0.000 0.000 0.194 85 E C 0.096 176.688 176.600 -0.013 0.000 0.996 85 E CA 0.217 56.612 56.400 -0.008 0.000 0.840 85 E CB 0.159 29.854 29.700 -0.007 0.000 0.772 85 E HN 0.069 nan 8.360 nan 0.000 0.491 86 V N 3.362 123.267 119.914 -0.015 0.000 2.450 86 V HA -0.047 4.073 4.120 -0.000 0.000 0.281 86 V C 1.347 177.425 176.094 -0.027 0.000 1.019 86 V CA 0.382 62.667 62.300 -0.024 0.000 1.062 86 V CB 0.773 32.583 31.823 -0.022 0.000 0.979 86 V HN 0.005 nan 8.190 nan 0.000 0.477 87 K N 3.248 123.625 120.400 -0.037 0.000 2.242 87 K HA 0.235 4.555 4.320 -0.000 0.000 0.200 87 K C 0.628 177.202 176.600 -0.043 0.000 1.050 87 K CA 0.514 56.782 56.287 -0.033 0.000 0.981 87 K CB 0.573 33.055 32.500 -0.029 0.000 0.795 87 K HN 0.826 nan 8.250 nan 0.000 0.477 88 E N -1.258 118.896 120.200 -0.076 0.000 2.401 88 E HA 0.545 4.895 4.350 -0.000 0.000 0.280 88 E C -1.988 174.519 176.600 -0.154 0.000 1.039 88 E CA -0.623 55.718 56.400 -0.100 0.000 0.814 88 E CB 1.942 31.566 29.700 -0.127 0.000 1.275 88 E HN -0.007 nan 8.360 nan 0.000 0.448 89 A N 2.249 125.000 122.820 -0.115 0.000 2.422 89 A HA 0.686 5.006 4.320 -0.000 0.000 0.302 89 A C -2.015 175.613 177.584 0.074 0.000 1.041 89 A CA -0.514 51.478 52.037 -0.074 0.000 0.708 89 A CB 0.871 19.871 19.000 0.000 0.000 1.257 89 A HN 0.421 nan 8.150 nan 0.000 0.414 90 Y N 1.883 122.181 120.300 -0.005 0.000 2.350 90 Y HA 0.674 5.224 4.550 -0.000 0.000 0.338 90 Y C -0.067 175.827 175.900 -0.009 0.000 0.961 90 Y CA -1.877 56.218 58.100 -0.009 0.000 1.100 90 Y CB 1.878 40.329 38.460 -0.016 0.000 1.179 90 Y HN 0.515 nan 8.280 nan 0.000 0.454 91 M N 2.368 122.059 119.600 0.151 0.000 2.326 91 M HA 0.441 4.921 4.480 -0.000 0.000 0.306 91 M C 0.425 176.750 176.300 0.041 0.000 1.054 91 M CA -0.819 54.528 55.300 0.078 0.000 0.922 91 M CB 1.909 34.541 32.600 0.053 0.000 1.632 91 M HN 0.791 nan 8.290 nan 0.000 0.436 92 G N 2.169 110.986 108.800 0.029 0.000 2.441 92 G HA2 0.325 4.284 3.960 -0.000 0.000 0.243 92 G HA3 0.325 4.284 3.960 -0.000 0.000 0.243 92 G C -0.324 174.575 174.900 -0.001 0.000 1.281 92 G CA -0.257 44.846 45.100 0.005 0.000 0.854 92 G HN 0.880 nan 8.290 nan 0.000 0.560 93 N N 1.411 120.102 118.700 -0.015 0.000 3.063 93 N HA 0.052 4.792 4.740 -0.000 0.000 0.242 93 N C 0.234 175.724 175.510 -0.034 0.000 1.146 93 N CA -0.697 52.341 53.050 -0.021 0.000 0.974 93 N CB 1.412 39.892 38.487 -0.011 0.000 1.584 93 N HN 0.142 nan 8.380 nan 0.000 0.636 94 V N 3.067 122.953 119.914 -0.047 0.000 2.599 94 V HA 0.132 4.252 4.120 -0.000 0.000 0.245 94 V C 0.789 176.849 176.094 -0.056 0.000 1.046 94 V CA 0.868 63.133 62.300 -0.059 0.000 1.065 94 V CB -0.015 31.758 31.823 -0.084 0.000 0.703 94 V HN 0.597 nan 8.190 nan 0.000 0.464 95 L N 0.806 121.997 121.223 -0.053 0.000 2.435 95 L HA 0.354 4.694 4.340 -0.000 0.000 0.253 95 L C 0.824 177.672 176.870 -0.036 0.000 1.087 95 L CA 0.074 54.884 54.840 -0.050 0.000 0.950 95 L CB 0.949 42.972 42.059 -0.059 0.000 1.304 95 L HN 0.206 nan 8.230 nan 0.000 0.453 96 Q N 1.148 120.930 119.800 -0.031 0.000 2.425 96 Q HA 0.110 4.450 4.340 -0.000 0.000 0.204 96 Q C 1.306 177.295 176.000 -0.018 0.000 0.933 96 Q CA -0.056 55.734 55.803 -0.022 0.000 0.939 96 Q CB 0.546 29.272 28.738 -0.020 0.000 1.044 96 Q HN 0.722 nan 8.270 nan 0.000 0.513 97 G N 0.021 108.809 108.800 -0.021 0.000 2.272 97 G HA2 0.277 4.237 3.960 -0.000 0.000 0.247 97 G HA3 0.277 4.237 3.960 -0.000 0.000 0.247 97 G C 0.879 175.773 174.900 -0.011 0.000 1.272 97 G CA 0.273 45.364 45.100 -0.016 0.000 0.921 97 G HN 0.344 nan 8.290 nan 0.000 0.495 98 G N 1.883 110.681 108.800 -0.004 0.000 2.184 98 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.264 98 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.264 98 G C 0.878 175.778 174.900 -0.001 0.000 0.975 98 G CA 0.659 45.759 45.100 0.000 0.000 0.642 98 G HN 0.700 nan 8.290 nan 0.000 0.536 99 E N 0.472 120.670 120.200 -0.004 0.000 2.482 99 E HA 0.387 4.736 4.350 -0.000 0.000 0.196 99 E C 1.551 178.151 176.600 -0.000 0.000 1.047 99 E CA 0.382 56.780 56.400 -0.003 0.000 0.869 99 E CB 0.070 29.767 29.700 -0.004 0.000 0.836 99 E HN 1.563 nan 8.360 nan 0.000 0.520 100 G N 1.777 110.577 108.800 0.000 0.000 2.757 100 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.638 100 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.638 100 G C -0.630 174.270 174.900 0.001 0.000 1.344 100 G CA -0.606 44.495 45.100 0.002 0.000 0.855 100 G HN 0.215 nan 8.290 nan 0.000 0.537 101 Q N 0.143 119.944 119.800 0.002 0.000 2.364 101 Q HA 0.473 4.813 4.340 -0.000 0.000 0.267 101 Q C 1.043 177.046 176.000 0.004 0.000 0.999 101 Q CA 0.840 56.645 55.803 0.003 0.000 0.886 101 Q CB 0.310 29.050 28.738 0.003 0.000 1.243 101 Q HN 2.504 nan 8.270 nan 0.000 0.415 102 A N 4.517 127.340 122.820 0.004 0.000 2.251 102 A HA -0.134 4.186 4.320 -0.000 0.000 0.283 102 A C -1.987 175.602 177.584 0.010 0.000 1.415 102 A CA 0.201 52.242 52.037 0.008 0.000 0.742 102 A CB -1.291 17.715 19.000 0.011 0.000 1.151 102 A HN 0.831 nan 8.150 nan 0.000 0.354 103 P HA -0.175 nan 4.420 nan 0.000 0.216 103 P C 1.805 179.114 177.300 0.015 0.000 1.154 103 P CA 2.102 65.207 63.100 0.008 0.000 0.865 103 P CB -0.005 31.697 31.700 0.004 0.000 0.789 104 T N -0.956 113.611 114.554 0.022 0.000 2.788 104 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 104 T C 1.894 176.613 174.700 0.031 0.000 1.044 104 T CA 1.385 63.505 62.100 0.033 0.000 1.139 104 T CB -0.474 68.427 68.868 0.054 0.000 0.867 104 T HN 0.013 nan 8.240 nan 0.000 0.454 105 R N 1.375 121.891 120.500 0.027 0.000 2.091 105 R HA -0.054 4.286 4.340 -0.000 0.000 0.238 105 R C 2.441 178.751 176.300 0.017 0.000 1.136 105 R CA 1.619 57.733 56.100 0.022 0.000 0.959 105 R CB -0.491 29.821 30.300 0.020 0.000 0.856 105 R HN 0.478 nan 8.270 nan 0.000 0.437 106 Q N -0.728 119.080 119.800 0.014 0.000 2.061 106 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 106 Q C 2.113 178.120 176.000 0.012 0.000 0.984 106 Q CA 1.857 57.667 55.803 0.011 0.000 0.846 106 Q CB -0.267 28.476 28.738 0.009 0.000 0.902 106 Q HN 0.484 nan 8.270 nan 0.000 0.421 107 A N 0.240 123.069 122.820 0.015 0.000 1.877 107 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 107 A C 2.336 179.929 177.584 0.016 0.000 1.186 107 A CA 1.441 53.487 52.037 0.016 0.000 0.620 107 A CB -0.756 18.256 19.000 0.020 0.000 0.822 107 A HN 0.218 nan 8.150 nan 0.000 0.443 108 V N 0.134 120.059 119.914 0.017 0.000 2.270 108 V HA -0.230 3.889 4.120 -0.000 0.000 0.245 108 V C 2.583 178.684 176.094 0.011 0.000 1.043 108 V CA 1.950 64.259 62.300 0.015 0.000 1.014 108 V CB -0.663 31.170 31.823 0.016 0.000 0.645 108 V HN 0.565 nan 8.190 nan 0.000 0.447 109 L N 0.209 121.439 121.223 0.011 0.000 2.093 109 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 109 L C 2.617 179.492 176.870 0.008 0.000 1.085 109 L CA 1.626 56.471 54.840 0.009 0.000 0.755 109 L CB -1.199 40.865 42.059 0.009 0.000 0.904 109 L HN 0.493 nan 8.230 nan 0.000 0.435 110 G N -0.267 108.539 108.800 0.009 0.000 2.479 110 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.220 110 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.220 110 G C 1.524 176.429 174.900 0.009 0.000 1.115 110 G CA 0.739 45.844 45.100 0.009 0.000 0.757 110 G HN 0.473 nan 8.290 nan 0.000 0.560 111 A N -0.406 122.421 122.820 0.010 0.000 2.251 111 A HA 0.482 4.802 4.320 -0.000 0.000 0.209 111 A C 1.996 179.585 177.584 0.009 0.000 1.187 111 A CA 1.187 53.230 52.037 0.011 0.000 0.823 111 A CB -0.391 18.617 19.000 0.012 0.000 0.846 111 A HN 1.524 nan 8.150 nan 0.000 0.486 112 G N -1.054 107.751 108.800 0.008 0.000 2.148 112 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 112 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 112 G C 0.144 175.047 174.900 0.005 0.000 0.981 112 G CA 0.349 45.453 45.100 0.006 0.000 0.670 112 G HN 0.435 nan 8.290 nan 0.000 0.528 113 L N 0.723 121.950 121.223 0.005 0.000 2.464 113 L HA 0.371 4.711 4.340 -0.000 0.000 0.264 113 L C -1.346 175.526 176.870 0.003 0.000 1.199 113 L CA -1.858 52.984 54.840 0.003 0.000 0.818 113 L CB 0.378 42.439 42.059 0.002 0.000 1.102 113 L HN -0.067 nan 8.230 nan 0.000 0.473 114 P HA -0.020 nan 4.420 nan 0.000 0.269 114 P C 0.502 177.804 177.300 0.003 0.000 1.209 114 P CA -0.219 62.883 63.100 0.002 0.000 0.776 114 P CB 0.401 32.101 31.700 0.000 0.000 0.876 115 I N 0.184 120.756 120.570 0.004 0.000 2.850 115 I HA -0.171 3.999 4.170 -0.000 0.000 0.266 115 I C 1.380 177.500 176.117 0.005 0.000 1.257 115 I CA 1.495 62.798 61.300 0.005 0.000 1.465 115 I CB -1.555 36.448 38.000 0.005 0.000 1.091 115 I HN 0.180 nan 8.210 nan 0.000 0.467 116 S N -1.048 114.654 115.700 0.003 0.000 2.603 116 S HA 0.110 4.580 4.470 -0.000 0.000 0.220 116 S C 0.870 175.471 174.600 0.003 0.000 0.967 116 S CA -0.163 58.038 58.200 0.003 0.000 0.920 116 S CB -1.253 61.948 63.200 0.001 0.000 0.773 116 S HN 0.463 nan 8.310 nan 0.000 0.529 117 T N 5.179 119.734 114.554 0.003 0.000 2.738 117 T HA 0.380 4.730 4.350 -0.000 0.000 0.294 117 T C -2.630 172.076 174.700 0.011 0.000 0.914 117 T CA -1.113 60.988 62.100 0.002 0.000 1.052 117 T CB 0.725 69.592 68.868 -0.001 0.000 0.897 117 T HN 0.222 nan 8.240 nan 0.000 0.522 118 P HA 0.350 nan 4.420 nan 0.000 0.271 118 P C -0.762 176.570 177.300 0.055 0.000 1.218 118 P CA -0.513 62.608 63.100 0.034 0.000 0.780 118 P CB 0.473 32.197 31.700 0.040 0.000 0.901 119 C N 1.467 120.812 119.300 0.075 0.000 2.698 119 C HA 0.692 5.152 4.460 -0.000 0.000 0.309 119 C C -0.422 174.639 174.990 0.119 0.000 1.186 119 C CA -0.115 58.964 59.018 0.101 0.000 1.474 119 C CB 1.693 29.470 27.740 0.062 0.000 2.020 119 C HN 0.509 nan 8.230 nan 0.000 0.474 120 T N 1.847 116.504 114.554 0.171 0.000 2.952 120 T HA 0.496 4.845 4.350 -0.000 0.000 0.305 120 T C -0.563 174.153 174.700 0.026 0.000 1.064 120 T CA -0.329 61.808 62.100 0.062 0.000 1.008 120 T CB 1.748 70.590 68.868 -0.043 0.000 1.078 120 T HN 0.623 nan 8.240 nan 0.000 0.459 121 T N 3.890 118.434 114.554 -0.016 0.000 2.795 121 T HA 0.565 4.915 4.350 -0.000 0.000 0.282 121 T C -0.192 174.473 174.700 -0.058 0.000 0.980 121 T CA -0.693 61.396 62.100 -0.018 0.000 1.012 121 T CB 0.428 69.291 68.868 -0.008 0.000 0.936 121 T HN 0.320 nan 8.240 nan 0.000 0.457 122 I N 3.712 124.248 120.570 -0.056 0.000 2.404 122 I HA 0.441 4.611 4.170 -0.000 0.000 0.293 122 I C 0.007 176.093 176.117 -0.052 0.000 0.992 122 I CA -0.975 60.277 61.300 -0.081 0.000 1.149 122 I CB 1.595 39.539 38.000 -0.094 0.000 1.315 122 I HN 0.553 nan 8.210 nan 0.000 0.446 123 N N 5.353 124.022 118.700 -0.052 0.000 2.576 123 N HA 0.216 4.956 4.740 -0.000 0.000 0.269 123 N C -0.576 174.912 175.510 -0.036 0.000 1.058 123 N CA -0.268 52.757 53.050 -0.042 0.000 0.860 123 N CB 1.111 39.574 38.487 -0.040 0.000 1.249 123 N HN 0.590 nan 8.380 nan 0.000 0.525 124 K N 3.883 124.264 120.400 -0.031 0.000 3.045 124 K HA 0.265 4.585 4.320 -0.000 0.000 0.211 124 K C -0.451 176.134 176.600 -0.026 0.000 1.141 124 K CA -0.426 55.849 56.287 -0.021 0.000 1.036 124 K CB -0.066 32.428 32.500 -0.011 0.000 0.851 124 K HN 0.331 nan 8.250 nan 0.000 0.462 128 S N 0.514 116.216 115.700 0.003 0.000 2.372 128 S HA -0.167 4.303 4.470 -0.000 0.000 0.227 128 S C 2.016 176.617 174.600 0.002 0.000 1.044 128 S CA 2.230 60.426 58.200 -0.007 0.000 1.050 128 S CB -0.483 62.707 63.200 -0.017 0.000 0.901 128 S HN 1.077 nan 8.310 nan 0.000 0.447 129 G N 0.630 109.439 108.800 0.016 0.000 2.422 129 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 129 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 129 G C 1.352 176.263 174.900 0.018 0.000 1.140 129 G CA 0.812 45.926 45.100 0.024 0.000 0.775 129 G HN 0.458 nan 8.290 nan 0.000 0.545 130 M N -0.323 119.286 119.600 0.015 0.000 2.193 130 M HA 0.147 4.627 4.480 -0.000 0.000 0.265 130 M C 2.463 178.738 176.300 -0.042 0.000 1.071 130 M CA 1.465 56.763 55.300 -0.003 0.000 1.140 130 M CB 0.065 32.675 32.600 0.017 0.000 1.369 130 M HN 0.144 nan 8.290 nan 0.000 0.423 131 K N 0.986 121.368 120.400 -0.030 0.000 2.097 131 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 131 K C 1.700 178.266 176.600 -0.057 0.000 1.049 131 K CA 1.795 58.050 56.287 -0.053 0.000 0.933 131 K CB -0.665 31.817 32.500 -0.030 0.000 0.717 131 K HN 0.412 nan 8.250 nan 0.000 0.442 132 A N 0.763 123.574 122.820 -0.015 0.000 1.892 132 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 132 A C 2.252 179.880 177.584 0.075 0.000 1.188 132 A CA 1.999 54.071 52.037 0.058 0.000 0.631 132 A CB -0.761 18.287 19.000 0.080 0.000 0.822 132 A HN 0.356 nan 8.150 nan 0.000 0.447 133 I N -0.954 119.605 120.570 -0.018 0.000 2.226 133 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 133 I C 2.717 178.706 176.117 -0.213 0.000 1.100 133 I CA 1.655 62.909 61.300 -0.076 0.000 1.374 133 I CB -0.356 37.600 38.000 -0.072 0.000 1.057 133 I HN 0.336 nan 8.210 nan 0.000 0.413 134 M N -0.364 119.017 119.600 -0.364 0.000 2.086 134 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 134 M C 2.425 178.460 176.300 -0.442 0.000 1.067 134 M CA 1.984 56.777 55.300 -0.845 0.000 1.116 134 M CB -0.370 31.754 32.600 -0.795 0.000 1.348 134 M HN 0.173 nan 8.290 nan 0.000 0.407 135 M N -0.259 119.268 119.600 -0.123 0.000 2.175 135 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 135 M C 2.459 178.912 176.300 0.254 0.000 1.063 135 M CA 1.596 56.945 55.300 0.082 0.000 1.119 135 M CB -0.566 32.062 32.600 0.048 0.000 1.377 135 M HN 0.379 nan 8.290 nan 0.000 0.415 136 A N -0.218 122.737 122.820 0.225 0.000 1.902 136 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 136 A C 2.285 179.862 177.584 -0.012 0.000 1.181 136 A CA 2.039 54.074 52.037 -0.004 0.000 0.623 136 A CB -0.777 18.138 19.000 -0.141 0.000 0.818 136 A HN 0.434 nan 8.150 nan 0.000 0.443 137 S N -0.132 115.552 115.700 -0.027 0.000 2.370 137 S HA -0.245 4.225 4.470 -0.000 0.000 0.226 137 S C 2.078 176.755 174.600 0.129 0.000 1.033 137 S CA 1.703 59.927 58.200 0.040 0.000 1.011 137 S CB -0.381 62.846 63.200 0.046 0.000 0.852 137 S HN 0.715 nan 8.310 nan 0.000 0.457 138 Q N 0.593 120.490 119.800 0.162 0.000 2.135 138 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 138 Q C 2.464 178.514 176.000 0.082 0.000 0.981 138 Q CA 1.507 57.412 55.803 0.170 0.000 0.856 138 Q CB -0.304 28.548 28.738 0.190 0.000 0.902 138 Q HN 0.504 nan 8.270 nan 0.000 0.425 139 S N 0.419 116.176 115.700 0.096 0.000 2.356 139 S HA -0.110 4.360 4.470 -0.000 0.000 0.223 139 S C 1.892 176.498 174.600 0.010 0.000 1.032 139 S CA 0.845 59.096 58.200 0.085 0.000 1.005 139 S CB -0.166 63.099 63.200 0.109 0.000 0.867 139 S HN 0.299 nan 8.310 nan 0.000 0.449 140 L N 0.625 121.853 121.223 0.008 0.000 2.046 140 L HA -0.118 4.221 4.340 -0.000 0.000 0.208 140 L C 2.780 179.641 176.870 -0.016 0.000 1.077 140 L CA 1.553 56.391 54.840 -0.004 0.000 0.747 140 L CB -0.529 41.529 42.059 -0.001 0.000 0.896 140 L HN 0.383 nan 8.230 nan 0.000 0.432 141 M N -1.162 118.437 119.600 -0.001 0.000 2.149 141 M HA -0.247 4.233 4.480 -0.000 0.000 0.261 141 M C 2.292 178.545 176.300 -0.078 0.000 1.064 141 M CA 1.463 56.755 55.300 -0.014 0.000 1.102 141 M CB -0.610 32.006 32.600 0.027 0.000 1.369 141 M HN 0.365 nan 8.290 nan 0.000 0.408 142 C N 0.336 119.536 119.300 -0.167 0.000 2.491 142 C HA 0.103 4.563 4.460 -0.000 0.000 0.277 142 C C 1.774 176.575 174.990 -0.316 0.000 1.455 142 C CA 0.654 59.453 59.018 -0.364 0.000 1.758 142 C CB -1.739 25.502 27.740 -0.833 0.000 1.745 142 C HN 0.873 nan 8.230 nan 0.000 0.558 143 G N -0.204 108.510 108.800 -0.142 0.000 2.160 143 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.251 143 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.251 143 G C 0.319 175.268 174.900 0.083 0.000 1.008 143 G CA 0.751 45.835 45.100 -0.026 0.000 0.724 143 G HN 0.754 nan 8.290 nan 0.000 0.514 144 H N -0.888 118.190 119.070 0.013 0.000 2.482 144 H HA 0.155 4.711 4.556 0.000 0.000 0.286 144 H C 1.156 176.483 175.328 -0.001 0.000 1.017 144 H CA 0.981 57.036 56.048 0.012 0.000 1.322 144 H CB 0.323 30.100 29.762 0.024 0.000 1.426 144 H HN 0.396 nan 8.280 nan 0.000 0.546 145 Q N 0.281 120.145 119.800 0.107 0.000 2.456 145 Q HA 0.059 4.398 4.340 -0.000 0.000 0.284 145 Q C -0.429 175.579 176.000 0.014 0.000 1.061 145 Q CA -0.316 55.508 55.803 0.035 0.000 0.799 145 Q CB 2.099 30.833 28.738 -0.007 0.000 1.445 145 Q HN 0.350 nan 8.270 nan 0.000 0.411 146 D N -1.271 119.130 120.400 0.001 0.000 2.423 146 D HA 0.123 4.763 4.640 -0.000 0.000 0.208 146 D C 0.194 176.484 176.300 -0.016 0.000 1.068 146 D CA 0.273 54.270 54.000 -0.005 0.000 0.860 146 D CB 0.838 41.637 40.800 -0.001 0.000 0.992 146 D HN 0.131 nan 8.370 nan 0.000 0.504 147 V N 0.893 120.792 119.914 -0.025 0.000 2.668 147 V HA 0.498 4.618 4.120 -0.000 0.000 0.304 147 V C -0.557 175.503 176.094 -0.056 0.000 1.071 147 V CA -0.582 61.697 62.300 -0.034 0.000 0.894 147 V CB 1.890 33.698 31.823 -0.025 0.000 1.008 147 V HN 0.059 nan 8.190 nan 0.000 0.425 148 M N 3.595 123.151 119.600 -0.073 0.000 2.593 148 M HA 0.654 5.133 4.480 -0.000 0.000 0.290 148 M C -1.383 174.863 176.300 -0.090 0.000 1.244 148 M CA -0.935 54.297 55.300 -0.113 0.000 0.857 148 M CB 2.835 35.318 32.600 -0.194 0.000 1.738 148 M HN 0.437 nan 8.290 nan 0.000 0.461 149 V N 1.541 121.399 119.914 -0.093 0.000 2.513 149 V HA 0.955 5.075 4.120 -0.000 0.000 0.299 149 V C -1.123 174.935 176.094 -0.060 0.000 1.035 149 V CA -0.132 62.135 62.300 -0.056 0.000 0.889 149 V CB 1.475 33.283 31.823 -0.026 0.000 0.988 149 V HN 0.940 nan 8.190 nan 0.000 0.440 150 A N 4.256 127.061 122.820 -0.026 0.000 2.486 150 A HA 1.036 5.356 4.320 -0.000 0.000 0.300 150 A C -0.086 177.514 177.584 0.026 0.000 1.048 150 A CA 0.149 52.192 52.037 0.010 0.000 0.696 150 A CB 1.905 20.904 19.000 -0.002 0.000 1.278 150 A HN 1.860 nan 8.150 nan 0.000 0.405 151 G N -0.565 108.262 108.800 0.045 0.000 2.393 151 G HA2 0.735 4.695 3.960 -0.000 0.000 0.264 151 G HA3 0.735 4.695 3.960 -0.000 0.000 0.264 151 G C -0.323 174.602 174.900 0.041 0.000 1.221 151 G CA 0.426 45.550 45.100 0.040 0.000 0.912 151 G HN 1.981 nan 8.290 nan 0.000 0.483 152 G N -0.736 108.087 108.800 0.038 0.000 2.677 152 G HA2 0.767 4.727 3.960 -0.000 0.000 0.291 152 G HA3 0.767 4.727 3.960 -0.000 0.000 0.291 152 G C -0.746 174.170 174.900 0.027 0.000 1.435 152 G CA 0.020 45.139 45.100 0.030 0.000 0.826 152 G HN 1.520 nan 8.290 nan 0.000 0.491 153 M N -0.425 119.185 119.600 0.017 0.000 2.465 153 M HA 0.919 5.399 4.480 -0.000 0.000 0.284 153 M C -1.789 174.512 176.300 0.001 0.000 1.212 153 M CA -0.944 54.365 55.300 0.014 0.000 0.910 153 M CB 2.770 35.379 32.600 0.015 0.000 1.725 153 M HN 0.497 nan 8.290 nan 0.000 0.477 154 E N 0.651 120.852 120.200 0.001 0.000 2.381 154 E HA 0.470 4.820 4.350 -0.000 0.000 0.286 154 E C -1.982 174.620 176.600 0.004 0.000 0.960 154 E CA -0.180 56.215 56.400 -0.009 0.000 0.793 154 E CB 2.471 32.152 29.700 -0.032 0.000 1.225 154 E HN 0.734 nan 8.360 nan 0.000 0.420 155 S N 4.892 120.595 115.700 0.006 0.000 2.399 155 S HA 0.283 4.753 4.470 -0.000 0.000 0.215 155 S C 0.620 175.243 174.600 0.039 0.000 1.456 155 S CA -0.373 57.839 58.200 0.020 0.000 1.199 155 S CB 0.077 63.282 63.200 0.008 0.000 1.063 155 S HN 0.701 nan 8.310 nan 0.000 0.476 156 M N 1.752 121.399 119.600 0.078 0.000 2.296 156 M HA -0.047 4.433 4.480 -0.000 0.000 0.265 156 M C 2.192 178.658 176.300 0.277 0.000 1.064 156 M CA 1.045 56.429 55.300 0.140 0.000 1.109 156 M CB -0.343 32.324 32.600 0.111 0.000 1.396 156 M HN 0.540 nan 8.290 nan 0.000 0.430 157 S N 0.817 116.624 115.700 0.178 0.000 2.400 157 S HA -0.082 4.388 4.470 -0.000 0.000 0.232 157 S C 1.400 175.963 174.600 -0.062 0.000 1.025 157 S CA 1.082 59.236 58.200 -0.075 0.000 0.993 157 S CB -0.309 62.803 63.200 -0.147 0.000 0.808 157 S HN 0.510 nan 8.310 nan 0.000 0.478 158 N N 0.978 119.672 118.700 -0.010 0.000 2.230 158 N HA 0.138 4.878 4.740 -0.000 0.000 0.202 158 N C -0.414 175.087 175.510 -0.015 0.000 1.119 158 N CA 0.074 53.114 53.050 -0.018 0.000 0.851 158 N CB 0.483 38.960 38.487 -0.016 0.000 0.990 158 N HN 0.158 nan 8.380 nan 0.000 0.497 159 V N 4.276 124.184 119.914 -0.009 0.000 2.529 159 V HA 0.087 4.207 4.120 -0.000 0.000 0.292 159 V C -1.474 174.552 176.094 -0.113 0.000 1.028 159 V CA -0.606 61.665 62.300 -0.047 0.000 1.074 159 V CB 0.711 32.507 31.823 -0.045 0.000 0.958 159 V HN 0.144 nan 8.190 nan 0.000 0.481 160 P HA 0.421 nan 4.420 nan 0.000 0.301 160 P C -1.355 175.814 177.300 -0.219 0.000 1.309 160 P CA -0.664 62.376 63.100 -0.101 0.000 0.782 160 P CB 0.903 32.608 31.700 0.008 0.000 1.282 161 Y N -1.277 119.037 120.300 0.022 0.000 2.453 161 Y HA 0.462 5.012 4.550 -0.000 0.000 0.326 161 Y C 0.665 176.571 175.900 0.010 0.000 1.186 161 Y CA -0.575 57.536 58.100 0.018 0.000 1.200 161 Y CB 1.337 39.809 38.460 0.019 0.000 1.247 161 Y HN 0.103 nan 8.280 nan 0.000 0.482 162 V N 0.476 120.490 119.914 0.167 0.000 2.769 162 V HA 0.645 4.765 4.120 -0.000 0.000 0.312 162 V C -0.685 175.455 176.094 0.076 0.000 1.061 162 V CA -1.164 61.190 62.300 0.090 0.000 0.931 162 V CB 1.933 33.785 31.823 0.048 0.000 1.010 162 V HN 0.867 nan 8.190 nan 0.000 0.433 163 M N 3.493 123.123 119.600 0.050 0.000 2.321 163 M HA 0.570 5.050 4.480 -0.000 0.000 0.315 163 M C -0.673 175.641 176.300 0.024 0.000 1.052 163 M CA -0.510 54.810 55.300 0.033 0.000 0.936 163 M CB 1.588 34.202 32.600 0.024 0.000 1.639 163 M HN 0.882 nan 8.290 nan 0.000 0.433 164 N N 3.583 122.295 118.700 0.020 0.000 2.407 164 N HA 0.043 4.783 4.740 -0.000 0.000 0.250 164 N C -0.496 175.022 175.510 0.014 0.000 1.236 164 N CA 0.215 53.274 53.050 0.015 0.000 0.879 164 N CB 0.460 38.955 38.487 0.014 0.000 1.088 164 N HN 0.625 nan 8.380 nan 0.000 0.450 165 R N 0.666 121.173 120.500 0.012 0.000 2.543 165 R HA 0.413 4.753 4.340 -0.000 0.000 0.277 165 R C 0.632 176.939 176.300 0.011 0.000 1.074 165 R CA 0.531 56.638 56.100 0.011 0.000 1.076 165 R CB -0.028 30.277 30.300 0.009 0.000 0.993 165 R HN 0.760 nan 8.270 nan 0.000 0.459 166 G N 1.406 110.213 108.800 0.011 0.000 2.318 166 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.367 166 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.367 166 G C -1.242 173.666 174.900 0.013 0.000 1.260 166 G CA -0.342 44.765 45.100 0.012 0.000 1.055 166 G HN 0.768 nan 8.290 nan 0.000 0.484 167 S N -0.282 115.428 115.700 0.016 0.000 2.562 167 S HA 0.587 5.057 4.470 -0.000 0.000 0.275 167 S C 0.641 175.254 174.600 0.022 0.000 1.281 167 S CA 0.536 58.748 58.200 0.019 0.000 1.045 167 S CB 1.218 64.431 63.200 0.022 0.000 0.962 167 S HN 1.994 nan 8.310 nan 0.000 0.503 168 T N 0.700 115.267 114.554 0.021 0.000 2.853 168 T HA 0.364 4.714 4.350 -0.000 0.000 0.298 168 T C -2.468 172.252 174.700 0.034 0.000 0.978 168 T CA -1.213 60.899 62.100 0.019 0.000 1.152 168 T CB -0.669 68.206 68.868 0.012 0.000 0.914 168 T HN 0.515 nan 8.240 nan 0.000 0.539 169 P HA 0.171 nan 4.420 nan 0.000 0.276 169 P C -0.524 176.819 177.300 0.071 0.000 1.230 169 P CA -0.758 62.377 63.100 0.058 0.000 0.776 169 P CB 0.178 31.903 31.700 0.042 0.000 0.888 170 Y N 2.251 122.552 120.300 0.002 0.000 2.895 170 Y HA 0.198 4.748 4.550 -0.000 0.000 0.334 170 Y C 1.645 177.546 175.900 0.001 0.000 1.261 170 Y CA 2.170 60.271 58.100 0.001 0.000 1.560 170 Y CB -0.177 38.283 38.460 0.001 0.000 1.253 170 Y HN 0.849 nan 8.280 nan 0.000 0.582 171 G N 2.155 110.529 108.800 -0.709 0.000 2.213 171 G HA2 0.127 4.087 3.960 -0.000 0.000 0.226 171 G HA3 0.127 4.087 3.960 -0.000 0.000 0.226 171 G C 0.730 175.492 174.900 -0.231 0.000 0.992 171 G CA 0.262 45.070 45.100 -0.487 0.000 0.632 171 G HN 2.196 nan 8.290 nan 0.000 0.511 172 G N -2.207 106.496 108.800 -0.161 0.000 2.549 172 G HA2 0.419 4.379 3.960 -0.000 0.000 0.404 172 G HA3 0.419 4.379 3.960 -0.000 0.000 0.404 172 G C -0.405 174.465 174.900 -0.051 0.000 1.292 172 G CA 0.601 45.645 45.100 -0.094 0.000 0.935 172 G HN 1.927 nan 8.290 nan 0.000 0.512 173 V N -0.359 119.533 119.914 -0.037 0.000 3.098 173 V HA 0.699 4.819 4.120 -0.000 0.000 0.294 173 V C -0.488 175.597 176.094 -0.016 0.000 1.351 173 V CA -0.247 62.043 62.300 -0.018 0.000 0.999 173 V CB 1.981 33.800 31.823 -0.007 0.000 1.104 173 V HN 1.183 nan 8.190 nan 0.000 0.438 174 K N 5.344 125.742 120.400 -0.004 0.000 2.227 174 K HA 0.542 4.862 4.320 -0.000 0.000 0.280 174 K C -0.753 175.859 176.600 0.019 0.000 1.041 174 K CA -0.599 55.689 56.287 0.003 0.000 0.905 174 K CB 0.827 33.336 32.500 0.015 0.000 1.068 174 K HN 0.684 nan 8.250 nan 0.000 0.470 175 L N 5.270 126.501 121.223 0.014 0.000 2.433 175 L HA 0.106 4.445 4.340 -0.000 0.000 0.275 175 L C 0.489 177.438 176.870 0.132 0.000 1.128 175 L CA 0.016 54.888 54.840 0.052 0.000 0.875 175 L CB 0.341 42.412 42.059 0.020 0.000 1.171 175 L HN 0.634 nan 8.230 nan 0.000 0.463 176 E N 2.344 122.622 120.200 0.130 0.000 2.392 176 E HA -0.006 4.344 4.350 -0.000 0.000 0.264 176 E C -0.500 176.221 176.600 0.201 0.000 1.024 176 E CA -0.253 56.231 56.400 0.140 0.000 0.903 176 E CB 1.108 30.850 29.700 0.070 0.000 0.963 176 E HN 0.385 nan 8.360 nan 0.000 0.432 177 D N 3.230 123.724 120.400 0.156 0.000 2.316 177 D HA 0.046 4.686 4.640 -0.000 0.000 0.245 177 D C 0.902 177.152 176.300 -0.084 0.000 1.171 177 D CA -0.127 53.849 54.000 -0.039 0.000 0.856 177 D CB 0.902 41.704 40.800 0.003 0.000 1.090 177 D HN 0.421 nan 8.370 nan 0.000 0.476 178 L N 4.148 125.287 121.223 -0.140 0.000 2.191 178 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 178 L C 2.255 179.067 176.870 -0.097 0.000 1.103 178 L CA 0.530 55.314 54.840 -0.093 0.000 0.769 178 L CB -0.142 41.867 42.059 -0.084 0.000 0.908 178 L HN 0.560 nan 8.230 nan 0.000 0.438 179 I N -0.812 119.687 120.570 -0.117 0.000 2.163 179 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 179 I C 2.433 178.492 176.117 -0.097 0.000 1.085 179 I CA 1.284 62.520 61.300 -0.107 0.000 1.347 179 I CB -0.365 37.565 38.000 -0.117 0.000 1.044 179 I HN 0.036 nan 8.210 nan 0.000 0.408 180 V N 0.765 120.640 119.914 -0.064 0.000 2.323 180 V HA -0.263 3.857 4.120 -0.000 0.000 0.244 180 V C 2.502 178.559 176.094 -0.062 0.000 1.041 180 V CA 1.876 64.153 62.300 -0.039 0.000 1.025 180 V CB -0.660 31.182 31.823 0.032 0.000 0.656 180 V HN 0.386 nan 8.190 nan 0.000 0.451 181 K N -0.354 120.018 120.400 -0.048 0.000 2.031 181 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 181 K C 1.684 178.240 176.600 -0.073 0.000 1.049 181 K CA 1.834 58.092 56.287 -0.048 0.000 0.939 181 K CB -0.051 32.433 32.500 -0.027 0.000 0.717 181 K HN 0.416 nan 8.250 nan 0.000 0.438 182 D N -1.325 119.028 120.400 -0.078 0.000 2.324 182 D HA 0.036 4.676 4.640 -0.000 0.000 0.212 182 D C 1.614 177.851 176.300 -0.106 0.000 0.984 182 D CA 0.802 54.751 54.000 -0.084 0.000 0.885 182 D CB 0.242 41.001 40.800 -0.070 0.000 0.996 182 D HN 0.381 nan 8.370 nan 0.000 0.505 183 G N 0.126 108.853 108.800 -0.120 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 1.335 176.123 174.900 -0.187 0.000 1.174 183 G CA 0.129 45.141 45.100 -0.146 0.000 0.811 183 G HN 0.218 nan 8.290 nan 0.000 0.537 184 L N 0.512 121.604 121.223 -0.219 0.000 2.966 184 L HA 0.271 4.611 4.340 -0.000 0.000 0.262 184 L C 0.004 176.624 176.870 -0.417 0.000 1.165 184 L CA 0.025 54.644 54.840 -0.368 0.000 0.978 184 L CB 1.004 42.770 42.059 -0.489 0.000 1.337 184 L HN -0.053 nan 8.230 nan 0.000 0.563 185 T N 0.062 114.476 114.554 -0.234 0.000 2.767 185 T HA 0.177 4.527 4.350 -0.000 0.000 0.284 185 T C -0.527 174.101 174.700 -0.120 0.000 0.973 185 T CA -0.317 61.693 62.100 -0.150 0.000 0.996 185 T CB 1.969 70.784 68.868 -0.088 0.000 0.927 185 T HN -0.024 nan 8.240 nan 0.000 0.456 186 D N 2.374 122.735 120.400 -0.065 0.000 2.383 186 D HA 0.143 4.783 4.640 -0.000 0.000 0.252 186 D C 1.206 177.421 176.300 -0.142 0.000 1.166 186 D CA -0.237 53.739 54.000 -0.039 0.000 0.879 186 D CB 0.925 41.780 40.800 0.091 0.000 1.164 186 D HN 0.155 nan 8.370 nan 0.000 0.462 187 V N 3.955 123.648 119.914 -0.367 0.000 2.343 187 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 187 V C 1.281 177.046 176.094 -0.547 0.000 1.051 187 V CA 1.596 63.541 62.300 -0.591 0.000 1.036 187 V CB -0.876 30.395 31.823 -0.921 0.000 0.654 187 V HN 0.675 nan 8.190 nan 0.000 0.451 188 Y N -0.140 120.170 120.300 0.017 0.000 2.314 188 Y HA 0.074 4.624 4.550 -0.000 0.000 0.294 188 Y C 2.364 178.277 175.900 0.021 0.000 1.119 188 Y CA 0.756 58.867 58.100 0.018 0.000 1.179 188 Y CB -0.472 38.000 38.460 0.020 0.000 1.025 188 Y HN 0.238 nan 8.280 nan 0.000 0.541 189 N N 0.463 119.247 118.700 0.141 0.000 2.392 189 N HA -0.034 4.706 4.740 -0.000 0.000 0.177 189 N C -0.004 175.537 175.510 0.051 0.000 1.066 189 N CA 0.479 53.586 53.050 0.094 0.000 0.895 189 N CB 0.093 38.642 38.487 0.102 0.000 0.988 189 N HN 0.240 nan 8.380 nan 0.000 0.457 190 K N 0.787 121.197 120.400 0.017 0.000 3.071 190 K HA -0.162 4.158 4.320 -0.000 0.000 0.265 190 K C -0.330 176.292 176.600 0.037 0.000 1.060 190 K CA 0.525 56.816 56.287 0.007 0.000 0.767 190 K CB -1.896 30.610 32.500 0.010 0.000 1.241 190 K HN 0.459 nan 8.250 nan 0.000 0.486 191 I N -4.456 116.145 120.570 0.052 0.000 3.074 191 I HA 0.446 4.616 4.170 -0.000 0.000 0.310 191 I C 0.512 176.693 176.117 0.107 0.000 1.153 191 I CA -1.343 60.012 61.300 0.092 0.000 0.993 191 I CB 1.645 39.698 38.000 0.088 0.000 1.237 191 I HN -0.047 nan 8.210 nan 0.000 0.443 192 H N 3.742 122.845 119.070 0.055 0.000 2.771 192 H HA 0.195 4.751 4.556 -0.000 0.000 0.364 192 H C 0.788 176.097 175.328 -0.031 0.000 1.133 192 H CA 0.102 56.169 56.048 0.033 0.000 1.423 192 H CB 1.404 31.234 29.762 0.112 0.000 1.425 192 H HN 0.695 nan 8.280 nan 0.000 0.606 193 M N 3.147 122.751 119.600 0.007 0.000 2.143 193 M HA -0.150 4.330 4.480 -0.000 0.000 0.258 193 M C 2.265 178.593 176.300 0.047 0.000 1.071 193 M CA 1.614 57.049 55.300 0.226 0.000 1.088 193 M CB -1.492 31.243 32.600 0.224 0.000 1.360 193 M HN 0.773 nan 8.290 nan 0.000 0.404 194 G N -0.602 108.055 108.800 -0.238 0.000 2.422 194 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.218 194 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.218 194 G C 1.669 176.126 174.900 -0.738 0.000 1.146 194 G CA 1.082 45.356 45.100 -1.376 0.000 0.769 194 G HN 0.513 nan 8.290 nan 0.000 0.547 195 S N -0.297 115.217 115.700 -0.309 0.000 2.436 195 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 195 S C 2.365 176.896 174.600 -0.115 0.000 1.014 195 S CA 0.870 59.018 58.200 -0.087 0.000 0.950 195 S CB -0.295 62.937 63.200 0.054 0.000 0.784 195 S HN 0.519 nan 8.310 nan 0.000 0.504 196 C N 2.095 121.331 119.300 -0.107 0.000 2.429 196 C HA 0.040 4.500 4.460 -0.000 0.000 0.277 196 C C 3.073 177.855 174.990 -0.348 0.000 1.262 196 C CA 0.467 59.398 59.018 -0.145 0.000 1.733 196 C CB -1.523 26.227 27.740 0.018 0.000 2.010 196 C HN 0.676 nan 8.230 nan 0.000 0.483 197 A N 0.676 123.203 122.820 -0.488 0.000 1.933 197 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 197 A C 2.100 179.476 177.584 -0.347 0.000 1.175 197 A CA 1.569 53.268 52.037 -0.563 0.000 0.628 197 A CB -0.458 17.986 19.000 -0.928 0.000 0.814 197 A HN 0.590 nan 8.150 nan 0.000 0.444 198 E N -0.006 120.033 120.200 -0.269 0.000 2.118 198 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 198 E C 1.821 178.348 176.600 -0.121 0.000 0.992 198 E CA 1.538 57.852 56.400 -0.143 0.000 0.804 198 E CB -0.493 29.163 29.700 -0.074 0.000 0.741 198 E HN 0.734 nan 8.360 nan 0.000 0.458 199 N N 0.081 118.700 118.700 -0.135 0.000 2.120 199 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 199 N C 1.688 177.128 175.510 -0.117 0.000 1.024 199 N CA 1.938 54.924 53.050 -0.107 0.000 0.852 199 N CB -0.078 38.347 38.487 -0.102 0.000 1.003 199 N HN -0.017 nan 8.380 nan 0.000 0.424 200 T N -0.406 114.048 114.554 -0.167 0.000 2.857 200 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 200 T C 1.812 176.442 174.700 -0.117 0.000 1.048 200 T CA 1.037 63.046 62.100 -0.152 0.000 1.139 200 T CB -0.508 68.234 68.868 -0.209 0.000 0.874 200 T HN 0.412 nan 8.240 nan 0.000 0.455 201 A N 1.840 124.588 122.820 -0.119 0.000 1.883 201 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 201 A C 2.206 179.754 177.584 -0.059 0.000 1.186 201 A CA 2.117 54.105 52.037 -0.082 0.000 0.624 201 A CB -0.564 18.391 19.000 -0.074 0.000 0.822 201 A HN 0.488 nan 8.150 nan 0.000 0.444 202 K N -0.202 120.164 120.400 -0.058 0.000 2.002 202 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 202 K C 2.079 178.655 176.600 -0.041 0.000 1.048 202 K CA 1.771 58.033 56.287 -0.042 0.000 0.930 202 K CB -0.222 32.255 32.500 -0.038 0.000 0.714 202 K HN 0.419 nan 8.250 nan 0.000 0.438 203 K N 0.250 120.621 120.400 -0.049 0.000 2.103 203 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 203 K C 1.803 178.378 176.600 -0.041 0.000 1.048 203 K CA 1.268 57.530 56.287 -0.042 0.000 0.930 203 K CB -0.015 32.458 32.500 -0.046 0.000 0.716 203 K HN 0.251 nan 8.250 nan 0.000 0.444 204 L N 0.822 122.014 121.223 -0.050 0.000 2.667 204 L HA 0.098 4.438 4.340 -0.000 0.000 0.232 204 L C -0.410 176.435 176.870 -0.041 0.000 1.138 204 L CA -0.245 54.566 54.840 -0.049 0.000 0.921 204 L CB -0.152 41.870 42.059 -0.062 0.000 1.180 204 L HN 0.210 nan 8.230 nan 0.000 0.487 205 N N 1.431 120.109 118.700 -0.036 0.000 2.714 205 N HA -0.185 4.555 4.740 -0.000 0.000 0.253 205 N C -0.384 175.109 175.510 -0.027 0.000 1.024 205 N CA 0.832 53.865 53.050 -0.028 0.000 0.726 205 N CB -1.348 37.126 38.487 -0.022 0.000 0.908 205 N HN 0.349 nan 8.380 nan 0.000 0.542 206 I N 0.501 121.052 120.570 -0.033 0.000 2.306 206 I HA 0.381 4.551 4.170 -0.000 0.000 0.288 206 I C 0.992 177.100 176.117 -0.015 0.000 1.036 206 I CA -0.430 60.853 61.300 -0.028 0.000 1.221 206 I CB 1.172 39.146 38.000 -0.043 0.000 1.385 206 I HN 0.200 nan 8.210 nan 0.000 0.472 207 A N 5.244 128.062 122.820 -0.003 0.000 2.287 207 A HA 0.381 4.701 4.320 -0.000 0.000 0.273 207 A C 1.438 179.034 177.584 0.020 0.000 1.091 207 A CA -0.440 51.600 52.037 0.006 0.000 0.817 207 A CB 0.548 19.552 19.000 0.007 0.000 1.069 207 A HN 0.828 nan 8.150 nan 0.000 0.492 208 R N 0.712 121.227 120.500 0.025 0.000 2.113 208 R HA -0.204 4.136 4.340 -0.000 0.000 0.244 208 R C 1.248 177.577 176.300 0.047 0.000 1.142 208 R CA 2.782 58.906 56.100 0.040 0.000 0.953 208 R CB -0.606 29.715 30.300 0.036 0.000 0.860 208 R HN 0.800 nan 8.270 nan 0.000 0.438 209 N N 0.371 119.093 118.700 0.036 0.000 2.188 209 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 209 N C 1.528 177.065 175.510 0.044 0.000 1.018 209 N CA 1.526 54.597 53.050 0.036 0.000 0.858 209 N CB -0.272 38.229 38.487 0.023 0.000 0.989 209 N HN 0.509 nan 8.380 nan 0.000 0.426 210 E N 0.795 121.020 120.200 0.043 0.000 2.072 210 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 210 E C 1.695 178.351 176.600 0.094 0.000 0.985 210 E CA 0.865 57.298 56.400 0.054 0.000 0.801 210 E CB 0.125 29.846 29.700 0.034 0.000 0.750 210 E HN 0.409 nan 8.360 nan 0.000 0.452 211 Q N 0.290 120.143 119.800 0.089 0.000 2.061 211 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 211 Q C 1.888 177.992 176.000 0.173 0.000 0.984 211 Q CA 1.572 57.453 55.803 0.130 0.000 0.846 211 Q CB -0.066 28.736 28.738 0.106 0.000 0.902 211 Q HN 0.272 nan 8.270 nan 0.000 0.421 212 D N 0.429 120.907 120.400 0.128 0.000 2.123 212 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 212 D C 1.760 178.116 176.300 0.093 0.000 0.992 212 D CA 1.386 55.458 54.000 0.120 0.000 0.833 212 D CB -0.238 40.611 40.800 0.083 0.000 0.954 212 D HN 0.283 nan 8.370 nan 0.000 0.455 213 A N -0.062 122.801 122.820 0.071 0.000 1.902 213 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 213 A C 2.207 179.809 177.584 0.029 0.000 1.181 213 A CA 1.293 53.345 52.037 0.025 0.000 0.623 213 A CB -1.082 17.933 19.000 0.026 0.000 0.818 213 A HN 0.346 nan 8.150 nan 0.000 0.443 214 Y N 0.607 120.920 120.300 0.022 0.000 2.181 214 Y HA -0.124 4.425 4.550 -0.000 0.000 0.288 214 Y C 2.662 178.598 175.900 0.059 0.000 1.146 214 Y CA 1.405 59.523 58.100 0.030 0.000 1.164 214 Y CB -0.444 38.035 38.460 0.032 0.000 0.982 214 Y HN 0.321 nan 8.280 nan 0.000 0.515 215 A N 0.395 123.341 122.820 0.210 0.000 1.877 215 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 215 A C 2.275 179.996 177.584 0.230 0.000 1.186 215 A CA 2.047 54.230 52.037 0.243 0.000 0.620 215 A CB -1.188 18.009 19.000 0.329 0.000 0.822 215 A HN 0.567 nan 8.150 nan 0.000 0.443 216 I N 0.149 120.783 120.570 0.107 0.000 2.208 216 I HA -0.324 3.845 4.170 -0.000 0.000 0.245 216 I C 2.429 178.470 176.117 -0.127 0.000 1.097 216 I CA 1.848 63.096 61.300 -0.087 0.000 1.363 216 I CB -0.515 37.237 38.000 -0.414 0.000 1.051 216 I HN 0.611 nan 8.210 nan 0.000 0.413 217 N N 0.199 118.786 118.700 -0.187 0.000 2.104 217 N HA -0.258 4.482 4.740 -0.000 0.000 0.190 217 N C 1.924 177.316 175.510 -0.198 0.000 1.024 217 N CA 1.992 54.906 53.050 -0.228 0.000 0.853 217 N CB -0.150 38.130 38.487 -0.345 0.000 1.008 217 N HN 0.206 nan 8.380 nan 0.000 0.424 218 S N -1.358 114.184 115.700 -0.262 0.000 2.348 218 S HA -0.135 4.335 4.470 -0.000 0.000 0.221 218 S C 1.714 176.295 174.600 -0.032 0.000 1.033 218 S CA 1.023 59.106 58.200 -0.195 0.000 1.010 218 S CB -0.680 62.399 63.200 -0.201 0.000 0.891 218 S HN 0.510 nan 8.310 nan 0.000 0.442 219 Y N 1.912 122.281 120.300 0.115 0.000 2.165 219 Y HA -0.118 4.432 4.550 -0.000 0.000 0.286 219 Y C 3.003 179.065 175.900 0.270 0.000 1.155 219 Y CA 1.874 60.132 58.100 0.262 0.000 1.164 219 Y CB -1.074 37.649 38.460 0.437 0.000 0.978 219 Y HN 0.283 nan 8.280 nan 0.000 0.513 220 T N -0.330 114.439 114.554 0.357 0.000 2.777 220 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 220 T C 1.931 176.718 174.700 0.145 0.000 1.040 220 T CA 1.472 63.724 62.100 0.253 0.000 1.141 220 T CB -0.192 68.735 68.868 0.098 0.000 0.868 220 T HN 0.282 nan 8.240 nan 0.000 0.444 221 R N 0.854 121.395 120.500 0.068 0.000 2.081 221 R HA 0.001 4.341 4.340 -0.000 0.000 0.235 221 R C 2.949 179.271 176.300 0.036 0.000 1.131 221 R CA 1.365 57.482 56.100 0.027 0.000 0.960 221 R CB -0.337 29.953 30.300 -0.017 0.000 0.856 221 R HN 0.222 nan 8.270 nan 0.000 0.436 222 S N 0.854 116.581 115.700 0.045 0.000 2.348 222 S HA -0.180 4.290 4.470 -0.000 0.000 0.221 222 S C 1.802 176.353 174.600 -0.082 0.000 1.033 222 S CA 1.299 59.500 58.200 0.001 0.000 1.010 222 S CB -0.130 63.062 63.200 -0.013 0.000 0.891 222 S HN 0.300 nan 8.310 nan 0.000 0.442 223 K N 1.303 121.711 120.400 0.013 0.000 2.032 223 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 223 K C 2.233 178.927 176.600 0.157 0.000 1.048 223 K CA 1.328 57.700 56.287 0.140 0.000 0.927 223 K CB -0.400 32.330 32.500 0.385 0.000 0.712 223 K HN 0.291 nan 8.250 nan 0.000 0.441 224 A N 0.916 123.808 122.820 0.120 0.000 1.908 224 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 224 A C 2.306 179.911 177.584 0.035 0.000 1.181 224 A CA 2.013 54.098 52.037 0.081 0.000 0.627 224 A CB -0.782 18.251 19.000 0.054 0.000 0.818 224 A HN 0.521 nan 8.150 nan 0.000 0.445 225 A N -1.754 121.061 122.820 -0.009 0.000 1.897 225 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 225 A C 1.982 179.484 177.584 -0.136 0.000 1.181 225 A CA 1.201 53.142 52.037 -0.161 0.000 0.620 225 A CB -0.820 18.024 19.000 -0.259 0.000 0.821 225 A HN 0.730 nan 8.150 nan 0.000 0.443 226 W N 0.229 121.589 121.300 0.100 0.000 2.358 226 W HA -0.093 4.567 4.660 0.000 0.000 0.303 226 W C 2.329 178.911 176.519 0.104 0.000 1.208 226 W CA 1.397 58.833 57.345 0.152 0.000 1.274 226 W CB -0.036 29.408 29.460 -0.027 0.000 1.138 226 W HN 0.415 nan 8.180 nan 0.000 0.515 227 E N -0.460 119.914 120.200 0.291 0.000 2.204 227 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 227 E C 2.047 178.718 176.600 0.117 0.000 0.989 227 E CA 1.003 57.525 56.400 0.204 0.000 0.824 227 E CB -0.296 29.505 29.700 0.169 0.000 0.756 227 E HN 0.189 nan 8.360 nan 0.000 0.477 228 A N 0.458 123.310 122.820 0.054 0.000 2.238 228 A HA 0.230 4.550 4.320 -0.000 0.000 0.208 228 A C 1.559 179.118 177.584 -0.042 0.000 1.177 228 A CA 0.656 52.688 52.037 -0.008 0.000 0.804 228 A CB -0.435 18.534 19.000 -0.052 0.000 0.823 228 A HN 0.286 nan 8.150 nan 0.000 0.482 229 G N 0.036 108.832 108.800 -0.008 0.000 2.273 229 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.280 229 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.280 229 G C 0.648 175.427 174.900 -0.200 0.000 1.047 229 G CA 0.765 45.846 45.100 -0.031 0.000 0.869 229 G HN 0.575 nan 8.290 nan 0.000 0.502 230 K N -1.144 118.993 120.400 -0.438 0.000 2.525 230 K HA 0.217 4.537 4.320 -0.000 0.000 0.192 230 K C 0.847 176.938 176.600 -0.847 0.000 1.029 230 K CA 0.520 56.415 56.287 -0.653 0.000 1.029 230 K CB 0.003 32.022 32.500 -0.801 0.000 0.814 230 K HN 0.479 nan 8.250 nan 0.000 0.503 231 F N -1.395 118.301 119.950 -0.423 0.000 2.683 231 F HA 0.234 4.761 4.527 0.000 0.000 0.306 231 F C 1.809 177.447 175.800 -0.269 0.000 1.102 231 F CA -0.590 57.141 58.000 -0.448 0.000 1.244 231 F CB 0.372 38.830 39.000 -0.903 0.000 1.029 231 F HN -0.052 nan 8.300 nan 0.000 0.545 232 G N 0.191 108.944 108.800 -0.078 0.000 2.448 232 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 232 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 232 G C 1.508 176.372 174.900 -0.060 0.000 1.127 232 G CA 0.756 45.844 45.100 -0.020 0.000 0.766 232 G HN 0.210 nan 8.290 nan 0.000 0.552 233 N N -0.388 118.213 118.700 -0.165 0.000 2.280 233 N HA 0.070 4.810 4.740 -0.000 0.000 0.192 233 N C 1.591 176.832 175.510 -0.448 0.000 1.109 233 N CA 0.350 53.257 53.050 -0.238 0.000 0.855 233 N CB 0.766 39.128 38.487 -0.209 0.000 0.974 233 N HN 0.613 nan 8.380 nan 0.000 0.482 234 E N -0.175 119.797 120.200 -0.380 0.000 2.228 234 E HA 0.109 4.459 4.350 -0.000 0.000 0.197 234 E C -0.208 176.386 176.600 -0.009 0.000 0.909 234 E CA 0.210 56.444 56.400 -0.276 0.000 0.911 234 E CB 0.704 30.339 29.700 -0.109 0.000 0.887 234 E HN -0.184 nan 8.360 nan 0.000 0.481 235 V N 3.429 123.376 119.914 0.056 0.000 2.481 235 V HA 0.292 4.412 4.120 -0.000 0.000 0.286 235 V C 0.253 176.412 176.094 0.108 0.000 1.042 235 V CA -0.518 61.854 62.300 0.120 0.000 0.928 235 V CB 1.266 33.236 31.823 0.244 0.000 0.986 235 V HN 0.241 nan 8.190 nan 0.000 0.462 236 I N 3.376 124.002 120.570 0.093 0.000 2.530 236 I HA 0.696 4.866 4.170 -0.000 0.000 0.297 236 I C -2.533 173.630 176.117 0.075 0.000 1.011 236 I CA -2.559 58.787 61.300 0.076 0.000 1.107 236 I CB 2.152 40.185 38.000 0.054 0.000 1.285 236 I HN 0.366 nan 8.210 nan 0.000 0.436 237 P HA 0.180 nan 4.420 nan 0.000 0.272 237 P C -0.739 176.581 177.300 0.033 0.000 1.230 237 P CA -0.236 62.895 63.100 0.050 0.000 0.788 237 P CB 1.487 33.214 31.700 0.045 0.000 0.949 238 V N 1.803 121.729 119.914 0.020 0.000 2.444 238 V HA 0.247 4.367 4.120 -0.000 0.000 0.294 238 V C 0.267 176.363 176.094 0.003 0.000 1.022 238 V CA -0.326 61.981 62.300 0.012 0.000 0.850 238 V CB 1.693 33.522 31.823 0.009 0.000 0.992 238 V HN 0.506 nan 8.190 nan 0.000 0.426 239 T N 4.784 119.340 114.554 0.004 0.000 2.743 239 T HA 0.415 4.765 4.350 -0.000 0.000 0.293 239 T C -0.103 174.595 174.700 -0.004 0.000 0.945 239 T CA -0.154 61.946 62.100 -0.000 0.000 1.030 239 T CB 1.075 69.945 68.868 0.002 0.000 0.912 239 T HN 0.360 nan 8.240 nan 0.000 0.483 240 V N 4.946 124.855 119.914 -0.009 0.000 2.364 240 V HA 0.338 4.458 4.120 -0.000 0.000 0.272 240 V C 0.542 176.629 176.094 -0.011 0.000 1.036 240 V CA -0.579 61.715 62.300 -0.011 0.000 0.880 240 V CB 1.280 33.093 31.823 -0.017 0.000 0.991 240 V HN 0.897 nan 8.190 nan 0.000 0.460 241 T N 4.994 119.542 114.554 -0.009 0.000 2.771 241 T HA 0.601 4.951 4.350 -0.000 0.000 0.281 241 T C -0.363 174.331 174.700 -0.010 0.000 0.982 241 T CA -0.335 61.760 62.100 -0.008 0.000 0.978 241 T CB 1.504 70.369 68.868 -0.005 0.000 0.930 241 T HN 0.348 nan 8.240 nan 0.000 0.447 242 V N 3.893 123.800 119.914 -0.011 0.000 2.531 242 V HA 0.392 4.512 4.120 -0.000 0.000 0.301 242 V C 0.251 176.339 176.094 -0.010 0.000 1.034 242 V CA -1.172 61.121 62.300 -0.012 0.000 0.865 242 V CB 1.901 33.715 31.823 -0.014 0.000 0.995 242 V HN 0.765 nan 8.190 nan 0.000 0.424 243 K N 2.894 123.289 120.400 -0.009 0.000 2.453 243 K HA 0.339 4.659 4.320 -0.000 0.000 0.280 243 K C 1.230 177.825 176.600 -0.008 0.000 1.045 243 K CA 1.319 57.602 56.287 -0.008 0.000 1.059 243 K CB 0.073 32.569 32.500 -0.007 0.000 0.901 243 K HN 1.157 nan 8.250 nan 0.000 0.475 244 G N 2.538 111.334 108.800 -0.008 0.000 2.199 244 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 244 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 244 G C 0.004 174.898 174.900 -0.009 0.000 0.982 244 G CA 0.038 45.133 45.100 -0.008 0.000 0.632 244 G HN 0.605 nan 8.290 nan 0.000 0.529 245 Q N 0.300 120.095 119.800 -0.010 0.000 2.359 245 Q HA 0.550 4.890 4.340 -0.000 0.000 0.275 245 Q C -2.359 173.635 176.000 -0.010 0.000 1.082 245 Q CA -1.787 54.009 55.803 -0.011 0.000 0.849 245 Q CB 2.559 31.289 28.738 -0.013 0.000 1.377 245 Q HN 0.242 nan 8.270 nan 0.000 0.452 246 P HA 0.111 nan 4.420 nan 0.000 0.274 246 P C -1.003 176.290 177.300 -0.011 0.000 1.231 246 P CA -0.329 62.765 63.100 -0.010 0.000 0.790 246 P CB 0.532 32.225 31.700 -0.011 0.000 0.951 247 D N 0.199 120.593 120.400 -0.009 0.000 2.472 247 D HA 0.112 4.752 4.640 -0.000 0.000 0.237 247 D C -0.186 176.107 176.300 -0.012 0.000 1.141 247 D CA 0.427 54.421 54.000 -0.009 0.000 0.875 247 D CB 0.294 41.090 40.800 -0.006 0.000 1.192 247 D HN -0.027 nan 8.370 nan 0.000 0.450 248 V N 2.766 122.671 119.914 -0.015 0.000 2.409 248 V HA 0.231 4.351 4.120 -0.000 0.000 0.291 248 V C 0.041 176.125 176.094 -0.017 0.000 1.020 248 V CA -0.843 61.446 62.300 -0.019 0.000 0.848 248 V CB 1.935 33.743 31.823 -0.025 0.000 0.990 248 V HN 0.225 nan 8.190 nan 0.000 0.430 249 V N 6.058 125.962 119.914 -0.016 0.000 2.348 249 V HA 0.299 4.419 4.120 -0.000 0.000 0.270 249 V C 0.054 176.135 176.094 -0.022 0.000 1.037 249 V CA -0.480 61.813 62.300 -0.012 0.000 0.872 249 V CB 1.591 33.412 31.823 -0.004 0.000 1.002 249 V HN 0.623 nan 8.190 nan 0.000 0.464 250 V N 6.994 126.894 119.914 -0.023 0.000 2.368 250 V HA 0.280 4.400 4.120 -0.000 0.000 0.266 250 V C 0.974 177.049 176.094 -0.031 0.000 1.045 250 V CA -0.359 61.917 62.300 -0.041 0.000 0.899 250 V CB 0.842 32.642 31.823 -0.039 0.000 1.006 250 V HN 1.032 nan 8.190 nan 0.000 0.470 251 K N 3.538 123.906 120.400 -0.052 0.000 2.402 251 K HA 0.341 4.661 4.320 -0.000 0.000 0.203 251 K C 0.283 176.838 176.600 -0.074 0.000 1.077 251 K CA -0.248 56.032 56.287 -0.012 0.000 1.051 251 K CB 0.991 33.504 32.500 0.022 0.000 0.907 251 K HN 0.759 nan 8.250 nan 0.000 0.554 252 E N 0.810 120.840 120.200 -0.283 0.000 2.429 252 E HA 0.236 4.586 4.350 -0.000 0.000 0.276 252 E C -1.499 174.765 176.600 -0.560 0.000 0.953 252 E CA -1.044 54.875 56.400 -0.803 0.000 0.787 252 E CB 0.918 29.817 29.700 -1.334 0.000 1.307 252 E HN -0.130 nan 8.360 nan 0.000 0.458 253 D N 1.374 121.398 120.400 -0.626 0.000 2.488 253 D HA -0.059 4.581 4.640 -0.000 0.000 0.238 253 D C 0.423 176.616 176.300 -0.178 0.000 1.138 253 D CA 0.545 54.429 54.000 -0.194 0.000 0.873 253 D CB 1.274 42.104 40.800 0.049 0.000 1.183 253 D HN 0.647 nan 8.370 nan 0.000 0.458 254 E N 1.449 121.580 120.200 -0.114 0.000 2.170 254 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 254 E C 1.258 177.779 176.600 -0.131 0.000 0.981 254 E CA 0.366 56.677 56.400 -0.148 0.000 0.830 254 E CB 0.301 29.949 29.700 -0.087 0.000 0.775 254 E HN 0.287 nan 8.360 nan 0.000 0.470 255 E N -0.075 120.121 120.200 -0.007 0.000 2.106 255 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 255 E C 1.818 178.496 176.600 0.130 0.000 0.984 255 E CA 1.488 57.927 56.400 0.065 0.000 0.806 255 E CB -0.391 29.371 29.700 0.103 0.000 0.750 255 E HN 0.568 nan 8.360 nan 0.000 0.458 256 Y N -0.383 119.969 120.300 0.087 0.000 2.509 256 Y HA 0.130 4.680 4.550 0.000 0.000 0.293 256 Y C 1.419 177.460 175.900 0.236 0.000 1.133 256 Y CA 0.801 59.034 58.100 0.221 0.000 1.283 256 Y CB -0.189 38.362 38.460 0.152 0.000 1.001 256 Y HN -0.132 nan 8.280 nan 0.000 0.555 257 K N 0.804 120.885 120.400 -0.532 0.000 2.432 257 K HA 0.090 4.410 4.320 -0.000 0.000 0.196 257 K C 0.376 176.853 176.600 -0.205 0.000 1.038 257 K CA 0.305 56.341 56.287 -0.418 0.000 0.986 257 K CB 0.026 32.202 32.500 -0.540 0.000 0.782 257 K HN 0.247 nan 8.250 nan 0.000 0.485 258 R N 1.583 122.027 120.500 -0.095 0.000 3.657 258 R HA 0.201 4.541 4.340 -0.000 0.000 0.220 258 R C -0.971 175.255 176.300 -0.124 0.000 1.548 258 R CA -0.088 55.968 56.100 -0.072 0.000 1.465 258 R CB 0.456 30.755 30.300 -0.000 0.000 1.330 258 R HN -0.097 nan 8.270 nan 0.000 0.707 259 V N 0.924 120.675 119.914 -0.272 0.000 3.147 259 V HA 0.330 4.450 4.120 -0.000 0.000 0.299 259 V C -1.891 173.941 176.094 -0.438 0.000 1.302 259 V CA -0.774 61.237 62.300 -0.482 0.000 1.015 259 V CB 2.808 34.036 31.823 -0.992 0.000 1.086 259 V HN 0.468 nan 8.190 nan 0.000 0.437 260 D N 3.824 124.002 120.400 -0.371 0.000 2.375 260 D HA 0.310 4.950 4.640 -0.000 0.000 0.241 260 D C 0.293 176.519 176.300 -0.124 0.000 1.361 260 D CA -0.347 53.485 54.000 -0.281 0.000 0.995 260 D CB 1.079 41.788 40.800 -0.152 0.000 1.312 260 D HN 0.262 nan 8.370 nan 0.000 0.576 261 F N 1.657 121.549 119.950 -0.097 0.000 2.202 261 F HA -0.156 4.371 4.527 0.000 0.000 0.301 261 F C 2.704 178.482 175.800 -0.037 0.000 1.082 261 F CA 1.336 59.297 58.000 -0.065 0.000 1.313 261 F CB -1.047 37.930 39.000 -0.038 0.000 1.024 261 F HN 0.426 nan 8.300 nan 0.000 0.495 262 S N -0.541 115.240 115.700 0.136 0.000 2.423 262 S HA -0.161 4.309 4.470 -0.000 0.000 0.231 262 S C 1.899 176.527 174.600 0.047 0.000 1.014 262 S CA 0.921 59.166 58.200 0.075 0.000 0.965 262 S CB -0.448 62.776 63.200 0.042 0.000 0.785 262 S HN 0.406 nan 8.310 nan 0.000 0.495 263 K N 0.492 120.911 120.400 0.033 0.000 2.305 263 K HA 0.189 4.509 4.320 -0.000 0.000 0.199 263 K C 1.904 178.525 176.600 0.034 0.000 1.047 263 K CA 0.596 56.895 56.287 0.019 0.000 0.976 263 K CB -0.213 32.283 32.500 -0.007 0.000 0.765 263 K HN 0.230 nan 8.250 nan 0.000 0.474 264 V N 2.500 122.449 119.914 0.060 0.000 2.250 264 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 264 V C -1.007 175.124 176.094 0.062 0.000 1.060 264 V CA 2.080 64.425 62.300 0.075 0.000 1.030 264 V CB -1.127 30.765 31.823 0.115 0.000 0.643 264 V HN 0.305 nan 8.190 nan 0.000 0.445 265 P HA -0.102 nan 4.420 nan 0.000 0.230 265 P C 1.104 178.422 177.300 0.031 0.000 1.158 265 P CA 1.196 64.321 63.100 0.041 0.000 0.769 265 P CB -0.054 31.667 31.700 0.034 0.000 0.807 266 K N -0.765 119.651 120.400 0.028 0.000 2.356 266 K HA 0.155 4.475 4.320 -0.000 0.000 0.195 266 K C 1.008 177.616 176.600 0.014 0.000 1.037 266 K CA -0.040 56.258 56.287 0.018 0.000 1.014 266 K CB -0.030 32.478 32.500 0.013 0.000 0.815 266 K HN 0.196 nan 8.250 nan 0.000 0.507 267 L N 2.123 123.358 121.223 0.020 0.000 2.439 267 L HA 0.080 4.420 4.340 -0.000 0.000 0.269 267 L C 0.421 177.295 176.870 0.006 0.000 1.179 267 L CA -0.158 54.689 54.840 0.012 0.000 0.828 267 L CB 0.261 42.333 42.059 0.022 0.000 1.106 267 L HN 0.008 nan 8.230 nan 0.000 0.467 268 K N 0.596 120.990 120.400 -0.010 0.000 2.258 268 K HA 0.145 4.465 4.320 -0.000 0.000 0.264 268 K C 0.114 176.696 176.600 -0.030 0.000 1.007 268 K CA -0.300 55.975 56.287 -0.020 0.000 0.941 268 K CB 0.564 33.043 32.500 -0.035 0.000 0.966 268 K HN 0.628 nan 8.250 nan 0.000 0.480 269 T N -0.966 113.573 114.554 -0.024 0.000 2.992 269 T HA 0.134 4.484 4.350 -0.000 0.000 0.299 269 T C 1.232 175.881 174.700 -0.084 0.000 1.027 269 T CA -0.873 61.216 62.100 -0.018 0.000 1.001 269 T CB -0.119 68.759 68.868 0.017 0.000 1.005 269 T HN 0.388 nan 8.240 nan 0.000 0.599 270 V N -0.368 119.415 119.914 -0.217 0.000 3.078 270 V HA 0.072 4.192 4.120 -0.000 0.000 0.265 270 V C 1.398 177.154 176.094 -0.564 0.000 1.122 270 V CA 0.800 62.844 62.300 -0.426 0.000 1.141 270 V CB -1.417 30.039 31.823 -0.610 0.000 0.735 270 V HN 0.719 nan 8.190 nan 0.000 0.498 271 F N 0.475 120.394 119.950 -0.052 0.000 2.746 271 F HA 0.444 4.970 4.527 -0.000 0.000 0.297 271 F C 1.172 176.952 175.800 -0.034 0.000 1.113 271 F CA 0.013 57.974 58.000 -0.065 0.000 1.367 271 F CB 0.253 39.199 39.000 -0.090 0.000 1.111 271 F HN 0.258 nan 8.300 nan 0.000 0.590 272 Q N 0.261 120.118 119.800 0.094 0.000 2.331 272 Q HA 0.157 4.497 4.340 -0.000 0.000 0.249 272 Q C 0.412 176.427 176.000 0.025 0.000 0.913 272 Q CA -0.315 55.525 55.803 0.061 0.000 0.874 272 Q CB 1.765 30.541 28.738 0.064 0.000 1.384 272 Q HN 0.097 nan 8.270 nan 0.000 0.427 273 K N 1.877 122.286 120.400 0.015 0.000 2.025 273 K HA -0.009 4.311 4.320 -0.000 0.000 0.207 273 K C -0.173 176.431 176.600 0.007 0.000 1.049 273 K CA 1.177 57.467 56.287 0.004 0.000 0.933 273 K CB 0.455 32.957 32.500 0.003 0.000 0.714 273 K HN 0.479 nan 8.250 nan 0.000 0.438 274 E N 1.229 121.435 120.200 0.010 0.000 2.174 274 E HA 0.086 4.436 4.350 -0.000 0.000 0.282 274 E C -0.772 175.834 176.600 0.009 0.000 0.992 274 E CA -0.247 56.158 56.400 0.008 0.000 0.803 274 E CB 1.214 30.919 29.700 0.008 0.000 1.090 274 E HN 0.295 nan 8.360 nan 0.000 0.396 275 N N 0.708 119.413 118.700 0.008 0.000 2.735 275 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 275 N C 0.306 175.822 175.510 0.010 0.000 1.083 275 N CA 0.691 53.745 53.050 0.007 0.000 0.703 275 N CB -0.783 37.706 38.487 0.003 0.000 1.005 275 N HN 0.616 nan 8.380 nan 0.000 0.550 276 G N -0.863 107.947 108.800 0.016 0.000 2.562 276 G HA2 0.464 4.424 3.960 -0.000 0.000 0.275 276 G HA3 0.464 4.424 3.960 -0.000 0.000 0.275 276 G C 0.966 175.883 174.900 0.028 0.000 1.196 276 G CA 0.323 45.439 45.100 0.026 0.000 0.908 276 G HN 0.302 nan 8.290 nan 0.000 0.524 277 T N -3.743 110.835 114.554 0.040 0.000 3.051 277 T HA 0.154 4.504 4.350 -0.000 0.000 0.254 277 T C 0.467 175.216 174.700 0.081 0.000 0.916 277 T CA 0.058 62.184 62.100 0.045 0.000 0.894 277 T CB -0.001 68.881 68.868 0.023 0.000 1.251 277 T HN 0.315 nan 8.240 nan 0.000 0.517 278 V N 3.953 123.935 119.914 0.112 0.000 2.583 278 V HA 0.638 4.757 4.120 -0.000 0.000 0.287 278 V C 0.711 176.942 176.094 0.227 0.000 1.051 278 V CA 0.059 62.483 62.300 0.207 0.000 1.010 278 V CB 0.902 32.868 31.823 0.240 0.000 0.988 278 V HN 0.813 nan 8.190 nan 0.000 0.478 279 T N 1.310 116.001 114.554 0.228 0.000 2.864 279 T HA 0.675 5.025 4.350 -0.000 0.000 0.289 279 T C 1.003 175.808 174.700 0.176 0.000 1.082 279 T CA -0.052 62.128 62.100 0.133 0.000 1.009 279 T CB 1.925 70.852 68.868 0.098 0.000 1.234 279 T HN 0.655 nan 8.240 nan 0.000 0.526 280 A N 0.388 123.257 122.820 0.081 0.000 1.978 280 A HA 0.236 4.556 4.320 -0.000 0.000 0.220 280 A C 2.463 180.144 177.584 0.161 0.000 1.170 280 A CA 2.077 54.174 52.037 0.100 0.000 0.636 280 A CB -1.465 17.557 19.000 0.035 0.000 0.810 280 A HN 1.295 nan 8.150 nan 0.000 0.448 281 A N 0.948 123.866 122.820 0.162 0.000 1.930 281 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 281 A C 1.682 179.444 177.584 0.296 0.000 1.176 281 A CA 1.617 53.785 52.037 0.218 0.000 0.632 281 A CB -0.521 18.573 19.000 0.158 0.000 0.819 281 A HN 0.745 nan 8.150 nan 0.000 0.445 282 N N -0.290 118.567 118.700 0.262 0.000 2.336 282 N HA 0.356 5.096 4.740 -0.000 0.000 0.189 282 N C 0.297 175.991 175.510 0.305 0.000 1.113 282 N CA 0.634 53.854 53.050 0.282 0.000 0.858 282 N CB -0.121 38.512 38.487 0.243 0.000 0.970 282 N HN 0.361 nan 8.380 nan 0.000 0.471 283 A N 0.337 123.350 122.820 0.323 0.000 2.279 283 A HA 0.637 4.957 4.320 -0.000 0.000 0.303 283 A C 0.490 178.122 177.584 0.081 0.000 1.108 283 A CA -0.476 51.735 52.037 0.290 0.000 0.830 283 A CB 0.365 19.671 19.000 0.510 0.000 1.106 283 A HN 0.425 nan 8.150 nan 0.000 0.493 284 S N 0.379 115.992 115.700 -0.144 0.000 2.580 284 S HA 0.435 4.905 4.470 -0.000 0.000 0.266 284 S C 0.526 175.135 174.600 0.015 0.000 1.354 284 S CA 0.277 58.432 58.200 -0.075 0.000 1.008 284 S CB 0.158 63.282 63.200 -0.128 0.000 0.898 284 S HN 1.314 nan 8.310 nan 0.000 0.555 285 T N -0.917 113.668 114.554 0.051 0.000 2.922 285 T HA 0.615 4.965 4.350 -0.000 0.000 0.281 285 T C -0.076 174.632 174.700 0.014 0.000 1.005 285 T CA -1.175 60.956 62.100 0.052 0.000 0.982 285 T CB 0.200 69.118 68.868 0.082 0.000 1.158 285 T HN 0.573 nan 8.240 nan 0.000 0.566 286 L N 1.834 123.025 121.223 -0.052 0.000 2.276 286 L HA 0.570 4.910 4.340 -0.000 0.000 0.286 286 L C -0.252 176.645 176.870 0.045 0.000 1.061 286 L CA -0.697 54.072 54.840 -0.119 0.000 0.807 286 L CB 0.402 42.175 42.059 -0.477 0.000 1.177 286 L HN 0.726 nan 8.230 nan 0.000 0.429 287 N N 0.862 119.601 118.700 0.065 0.000 2.853 287 N HA 0.508 5.248 4.740 -0.000 0.000 0.258 287 N C -1.824 173.736 175.510 0.082 0.000 1.444 287 N CA -0.896 52.215 53.050 0.102 0.000 0.837 287 N CB 1.631 40.163 38.487 0.076 0.000 1.489 287 N HN 0.399 nan 8.380 nan 0.000 0.529 288 D N -0.573 119.868 120.400 0.069 0.000 2.481 288 D HA 0.763 5.403 4.640 -0.000 0.000 0.244 288 D C -0.201 176.120 176.300 0.034 0.000 1.057 288 D CA -0.287 53.740 54.000 0.044 0.000 0.848 288 D CB 1.873 42.694 40.800 0.035 0.000 1.388 288 D HN 0.666 nan 8.370 nan 0.000 0.475 289 G N -0.693 108.124 108.800 0.028 0.000 2.328 289 G HA2 0.633 4.593 3.960 -0.000 0.000 0.295 289 G HA3 0.633 4.593 3.960 -0.000 0.000 0.295 289 G C -1.981 172.936 174.900 0.029 0.000 1.413 289 G CA -0.276 44.842 45.100 0.030 0.000 0.817 289 G HN 0.617 nan 8.290 nan 0.000 0.546 290 A N -1.162 121.678 122.820 0.034 0.000 2.572 290 A HA 1.100 5.420 4.320 -0.000 0.000 0.295 290 A C -0.321 177.290 177.584 0.045 0.000 1.072 290 A CA 0.229 52.287 52.037 0.036 0.000 0.691 290 A CB 1.574 20.592 19.000 0.030 0.000 1.291 290 A HN 2.554 nan 8.150 nan 0.000 0.404 291 A N -0.025 122.823 122.820 0.048 0.000 2.475 291 A HA 0.993 5.313 4.320 -0.000 0.000 0.301 291 A C -0.439 177.175 177.584 0.051 0.000 1.059 291 A CA -0.010 52.062 52.037 0.058 0.000 0.710 291 A CB 1.543 20.584 19.000 0.069 0.000 1.288 291 A HN 2.593 nan 8.150 nan 0.000 0.408 292 A N 0.982 123.835 122.820 0.054 0.000 2.486 292 A HA 0.744 5.064 4.320 -0.000 0.000 0.300 292 A C -1.733 175.878 177.584 0.043 0.000 1.048 292 A CA -0.351 51.711 52.037 0.042 0.000 0.696 292 A CB 1.001 20.022 19.000 0.035 0.000 1.278 292 A HN 0.867 nan 8.150 nan 0.000 0.405 293 L N 1.432 122.671 121.223 0.027 0.000 2.346 293 L HA 0.599 4.939 4.340 -0.000 0.000 0.274 293 L C -0.243 176.627 176.870 0.000 0.000 1.007 293 L CA -0.577 54.272 54.840 0.016 0.000 0.818 293 L CB 2.017 44.080 42.059 0.005 0.000 1.284 293 L HN 0.438 nan 8.230 nan 0.000 0.424 294 V N 4.315 124.228 119.914 -0.002 0.000 2.406 294 V HA 0.410 4.530 4.120 -0.000 0.000 0.272 294 V C 0.062 176.143 176.094 -0.022 0.000 1.043 294 V CA -0.431 61.861 62.300 -0.013 0.000 0.915 294 V CB 1.021 32.840 31.823 -0.007 0.000 0.988 294 V HN 0.468 nan 8.190 nan 0.000 0.466 295 L N 6.266 127.470 121.223 -0.031 0.000 2.325 295 L HA 0.726 5.066 4.340 -0.000 0.000 0.278 295 L C -0.205 176.648 176.870 -0.029 0.000 1.023 295 L CA -0.385 54.437 54.840 -0.031 0.000 0.811 295 L CB 1.766 43.802 42.059 -0.038 0.000 1.249 295 L HN 0.509 nan 8.230 nan 0.000 0.431 296 M N 0.721 120.309 119.600 -0.021 0.000 2.618 296 M HA 0.369 4.849 4.480 -0.000 0.000 0.281 296 M C -0.214 176.079 176.300 -0.010 0.000 1.267 296 M CA -0.757 54.532 55.300 -0.017 0.000 0.845 296 M CB 2.682 35.273 32.600 -0.016 0.000 1.732 296 M HN 0.653 nan 8.290 nan 0.000 0.461 297 T N -0.771 113.778 114.554 -0.009 0.000 2.900 297 T HA 0.376 4.726 4.350 -0.000 0.000 0.307 297 T C 1.118 175.814 174.700 -0.007 0.000 1.065 297 T CA -0.029 62.068 62.100 -0.005 0.000 1.105 297 T CB 1.051 69.916 68.868 -0.004 0.000 0.979 297 T HN 0.732 nan 8.240 nan 0.000 0.544 298 A N 1.771 124.588 122.820 -0.006 0.000 1.940 298 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 298 A C 2.075 179.654 177.584 -0.008 0.000 1.176 298 A CA 1.766 53.798 52.037 -0.008 0.000 0.631 298 A CB -0.935 18.060 19.000 -0.008 0.000 0.814 298 A HN 0.924 nan 8.150 nan 0.000 0.446 299 D N -0.040 120.357 120.400 -0.006 0.000 2.144 299 D HA -0.070 4.570 4.640 -0.000 0.000 0.199 299 D C 2.200 178.497 176.300 -0.006 0.000 0.984 299 D CA 1.548 55.545 54.000 -0.005 0.000 0.834 299 D CB -0.369 40.429 40.800 -0.004 0.000 0.955 299 D HN 0.457 nan 8.370 nan 0.000 0.465 300 A N 0.912 123.728 122.820 -0.006 0.000 1.929 300 A HA 0.070 4.389 4.320 -0.000 0.000 0.216 300 A C 2.306 179.886 177.584 -0.008 0.000 1.176 300 A CA 1.754 53.787 52.037 -0.007 0.000 0.628 300 A CB -0.526 18.469 19.000 -0.008 0.000 0.816 300 A HN 0.216 nan 8.150 nan 0.000 0.444 301 A N 0.096 122.910 122.820 -0.010 0.000 1.902 301 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 301 A C 2.119 179.697 177.584 -0.010 0.000 1.181 301 A CA 2.059 54.089 52.037 -0.011 0.000 0.623 301 A CB -0.449 18.542 19.000 -0.014 0.000 0.818 301 A HN 0.565 nan 8.150 nan 0.000 0.443 302 K N -0.424 119.970 120.400 -0.009 0.000 2.002 302 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 302 K C 2.342 178.938 176.600 -0.007 0.000 1.048 302 K CA 1.518 57.800 56.287 -0.008 0.000 0.930 302 K CB -0.265 32.230 32.500 -0.008 0.000 0.714 302 K HN 0.396 nan 8.250 nan 0.000 0.438 303 R N 0.511 121.007 120.500 -0.006 0.000 2.117 303 R HA -0.125 4.215 4.340 -0.000 0.000 0.243 303 R C 1.696 177.993 176.300 -0.005 0.000 1.143 303 R CA 1.640 57.738 56.100 -0.005 0.000 0.968 303 R CB -0.172 30.126 30.300 -0.004 0.000 0.863 303 R HN 0.281 nan 8.270 nan 0.000 0.444 304 L N 0.980 122.200 121.223 -0.006 0.000 2.628 304 L HA 0.118 4.458 4.340 -0.000 0.000 0.229 304 L C -0.213 176.654 176.870 -0.005 0.000 1.137 304 L CA -0.206 54.631 54.840 -0.005 0.000 0.909 304 L CB 0.064 42.120 42.059 -0.006 0.000 1.137 304 L HN 0.265 nan 8.230 nan 0.000 0.470 305 N N 0.071 118.768 118.700 -0.006 0.000 2.727 305 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 305 N C -0.581 174.925 175.510 -0.007 0.000 1.048 305 N CA 0.436 53.482 53.050 -0.006 0.000 0.714 305 N CB -1.444 37.040 38.487 -0.005 0.000 0.959 305 N HN 0.043 nan 8.380 nan 0.000 0.544 306 V N 0.479 120.388 119.914 -0.009 0.000 2.483 306 V HA 0.344 4.464 4.120 -0.000 0.000 0.295 306 V C 0.701 176.787 176.094 -0.014 0.000 1.035 306 V CA -0.380 61.914 62.300 -0.010 0.000 0.896 306 V CB 2.152 33.969 31.823 -0.010 0.000 0.986 306 V HN 0.164 nan 8.190 nan 0.000 0.447 307 T N 7.101 121.647 114.554 -0.015 0.000 2.832 307 T HA 0.388 4.738 4.350 -0.000 0.000 0.313 307 T C -2.390 172.295 174.700 -0.026 0.000 1.035 307 T CA -0.830 61.258 62.100 -0.020 0.000 0.950 307 T CB 0.963 69.820 68.868 -0.019 0.000 0.984 307 T HN 0.466 nan 8.240 nan 0.000 0.486 308 P HA 0.302 nan 4.420 nan 0.000 0.274 308 P C 0.688 177.956 177.300 -0.054 0.000 1.237 308 P CA -0.555 62.521 63.100 -0.039 0.000 0.793 308 P CB 0.901 32.579 31.700 -0.037 0.000 0.977 309 L N 0.152 121.332 121.223 -0.072 0.000 2.095 309 L HA 0.197 4.537 4.340 -0.000 0.000 0.204 309 L C 1.062 177.869 176.870 -0.106 0.000 1.080 309 L CA 1.104 55.883 54.840 -0.102 0.000 0.759 309 L CB -0.325 41.638 42.059 -0.160 0.000 0.914 309 L HN 0.441 nan 8.230 nan 0.000 0.439 310 A N -0.704 122.061 122.820 -0.092 0.000 2.612 310 A HA 0.602 4.922 4.320 -0.000 0.000 0.293 310 A C -1.102 176.449 177.584 -0.055 0.000 1.075 310 A CA -0.590 51.395 52.037 -0.085 0.000 0.680 310 A CB 1.352 20.294 19.000 -0.097 0.000 1.279 310 A HN 0.045 nan 8.150 nan 0.000 0.411 311 R N 1.013 121.486 120.500 -0.046 0.000 2.407 311 R HA 0.650 4.990 4.340 -0.000 0.000 0.303 311 R C -1.145 175.165 176.300 0.017 0.000 0.981 311 R CA -0.591 55.501 56.100 -0.014 0.000 0.905 311 R CB 0.708 30.998 30.300 -0.017 0.000 1.099 311 R HN 0.667 nan 8.270 nan 0.000 0.459 312 I N 5.498 126.095 120.570 0.045 0.000 2.337 312 I HA 0.025 4.195 4.170 -0.000 0.000 0.291 312 I C 0.971 177.147 176.117 0.099 0.000 1.046 312 I CA -0.288 61.071 61.300 0.098 0.000 1.324 312 I CB 1.589 39.678 38.000 0.148 0.000 1.409 312 I HN 0.581 nan 8.210 nan 0.000 0.494 313 V N 6.230 126.198 119.914 0.090 0.000 2.374 313 V HA 0.236 4.356 4.120 -0.000 0.000 0.241 313 V C 0.797 176.872 176.094 -0.031 0.000 1.034 313 V CA 1.107 63.436 62.300 0.049 0.000 1.037 313 V CB -0.081 31.796 31.823 0.090 0.000 0.682 313 V HN 0.855 nan 8.190 nan 0.000 0.463 314 A N -0.278 122.520 122.820 -0.037 0.000 2.601 314 A HA 0.786 5.106 4.320 -0.000 0.000 0.291 314 A C -1.571 175.969 177.584 -0.073 0.000 1.075 314 A CA -0.482 51.419 52.037 -0.225 0.000 0.671 314 A CB 1.407 20.298 19.000 -0.182 0.000 1.277 314 A HN 0.425 nan 8.150 nan 0.000 0.417 315 F N -2.317 117.638 119.950 0.008 0.000 2.711 315 F HA 0.965 5.492 4.527 -0.000 0.000 0.313 315 F C -0.247 175.567 175.800 0.022 0.000 1.141 315 F CA -0.708 57.302 58.000 0.017 0.000 0.941 315 F CB 1.343 40.357 39.000 0.023 0.000 1.349 315 F HN 1.523 nan 8.300 nan 0.000 0.464 316 A N 0.268 123.251 122.820 0.272 0.000 2.608 316 A HA 0.655 4.975 4.320 -0.000 0.000 0.292 316 A C -2.247 175.435 177.584 0.164 0.000 1.066 316 A CA -0.797 51.343 52.037 0.171 0.000 0.676 316 A CB 1.672 20.727 19.000 0.092 0.000 1.277 316 A HN 0.770 nan 8.150 nan 0.000 0.413 317 D N 0.203 120.680 120.400 0.129 0.000 2.342 317 D HA 0.677 5.317 4.640 -0.000 0.000 0.243 317 D C -0.321 176.036 176.300 0.095 0.000 1.019 317 D CA 0.079 54.143 54.000 0.106 0.000 0.864 317 D CB 2.276 43.129 40.800 0.088 0.000 1.315 317 D HN 0.882 nan 8.370 nan 0.000 0.468 318 A N 0.479 123.361 122.820 0.104 0.000 2.454 318 A HA 0.868 5.188 4.320 -0.000 0.000 0.302 318 A C -1.384 176.256 177.584 0.092 0.000 1.079 318 A CA -0.578 51.521 52.037 0.103 0.000 0.731 318 A CB 2.052 21.155 19.000 0.171 0.000 1.299 318 A HN 0.592 nan 8.150 nan 0.000 0.413 319 A N 0.154 123.009 122.820 0.058 0.000 2.515 319 A HA 0.848 5.168 4.320 -0.000 0.000 0.298 319 A C -0.353 177.240 177.584 0.013 0.000 1.059 319 A CA 0.053 52.121 52.037 0.051 0.000 0.698 319 A CB 1.142 20.159 19.000 0.029 0.000 1.289 319 A HN 2.359 nan 8.150 nan 0.000 0.404 320 V N -1.770 118.164 119.914 0.033 0.000 3.087 320 V HA 0.688 4.808 4.120 -0.000 0.000 0.311 320 V C -0.348 175.748 176.094 0.003 0.000 1.333 320 V CA -1.070 61.231 62.300 0.001 0.000 1.054 320 V CB 0.908 32.757 31.823 0.044 0.000 1.123 320 V HN 0.794 nan 8.190 nan 0.000 0.473 321 E N 1.440 121.635 120.200 -0.008 0.000 2.452 321 E HA 0.115 4.464 4.350 -0.000 0.000 0.261 321 E C -1.841 174.778 176.600 0.032 0.000 0.987 321 E CA -1.037 55.353 56.400 -0.017 0.000 0.926 321 E CB 1.029 30.719 29.700 -0.017 0.000 0.934 321 E HN 0.482 nan 8.360 nan 0.000 0.452 322 P HA -0.203 nan 4.420 nan 0.000 0.217 322 P C 1.524 178.954 177.300 0.217 0.000 1.158 322 P CA 1.126 64.313 63.100 0.145 0.000 0.887 322 P CB 0.096 31.906 31.700 0.183 0.000 0.792 323 I N -0.874 119.771 120.570 0.125 0.000 2.454 323 I HA -0.177 3.993 4.170 -0.000 0.000 0.254 323 I C 0.480 176.556 176.117 -0.069 0.000 1.156 323 I CA 1.576 62.915 61.300 0.066 0.000 1.433 323 I CB -0.079 37.934 38.000 0.022 0.000 1.082 323 I HN -0.124 nan 8.210 nan 0.000 0.432 324 D N 0.525 120.904 120.400 -0.035 0.000 2.395 324 D HA -0.017 4.623 4.640 -0.000 0.000 0.226 324 D C 1.641 177.897 176.300 -0.073 0.000 1.146 324 D CA 0.017 53.959 54.000 -0.096 0.000 0.830 324 D CB -0.104 40.684 40.800 -0.019 0.000 0.958 324 D HN 0.438 nan 8.370 nan 0.000 0.501 325 F N 1.037 121.013 119.950 0.042 0.000 2.184 325 F HA -0.066 4.461 4.527 -0.000 0.000 0.301 325 F C -1.077 174.757 175.800 0.058 0.000 1.076 325 F CA 0.547 58.583 58.000 0.059 0.000 1.295 325 F CB -2.099 36.941 39.000 0.067 0.000 1.026 325 F HN -0.036 nan 8.300 nan 0.000 0.494 326 P HA -0.183 nan 4.420 nan 0.000 0.218 326 P C 1.818 179.095 177.300 -0.038 0.000 1.146 326 P CA 2.228 65.232 63.100 -0.160 0.000 0.813 326 P CB -0.372 31.124 31.700 -0.340 0.000 0.778 327 I N -5.577 114.971 120.570 -0.036 0.000 3.783 327 I HA 0.253 4.423 4.170 -0.000 0.000 0.310 327 I C 1.875 178.015 176.117 0.038 0.000 1.274 327 I CA 0.380 61.660 61.300 -0.033 0.000 1.294 327 I CB -0.621 37.361 38.000 -0.031 0.000 1.051 327 I HN -0.238 nan 8.210 nan 0.000 0.435 328 A N 2.686 125.603 122.820 0.161 0.000 1.917 328 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 328 A C 0.145 177.827 177.584 0.163 0.000 1.182 328 A CA 1.944 54.125 52.037 0.240 0.000 0.633 328 A CB -1.977 17.153 19.000 0.217 0.000 0.819 328 A HN 0.415 nan 8.150 nan 0.000 0.448 329 P HA -0.077 nan 4.420 nan 0.000 0.220 329 P C 1.529 178.842 177.300 0.022 0.000 1.148 329 P CA 1.002 64.151 63.100 0.080 0.000 0.803 329 P CB -0.111 31.634 31.700 0.075 0.000 0.782 330 V N -1.458 118.387 119.914 -0.115 0.000 2.295 330 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 330 V C 2.090 178.048 176.094 -0.227 0.000 1.049 330 V CA 1.899 64.046 62.300 -0.256 0.000 1.024 330 V CB -1.446 30.075 31.823 -0.503 0.000 0.648 330 V HN 0.053 nan 8.190 nan 0.000 0.447 331 Y N 0.634 120.961 120.300 0.045 0.000 2.200 331 Y HA -0.029 4.521 4.550 0.000 0.000 0.290 331 Y C 2.530 178.464 175.900 0.056 0.000 1.137 331 Y CA 0.953 59.078 58.100 0.042 0.000 1.163 331 Y CB -1.200 37.279 38.460 0.031 0.000 0.988 331 Y HN 0.169 nan 8.280 nan 0.000 0.518 332 A N 0.320 123.257 122.820 0.195 0.000 1.902 332 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 332 A C 2.486 180.148 177.584 0.129 0.000 1.181 332 A CA 2.004 54.131 52.037 0.150 0.000 0.623 332 A CB -1.268 17.816 19.000 0.140 0.000 0.818 332 A HN 0.400 nan 8.150 nan 0.000 0.443 333 A N -0.484 122.416 122.820 0.133 0.000 1.877 333 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 333 A C 2.443 180.106 177.584 0.132 0.000 1.186 333 A CA 2.131 54.264 52.037 0.161 0.000 0.620 333 A CB -0.920 18.249 19.000 0.281 0.000 0.822 333 A HN 0.473 nan 8.150 nan 0.000 0.443 334 S N -0.300 115.469 115.700 0.116 0.000 2.382 334 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 334 S C 1.995 176.642 174.600 0.077 0.000 1.027 334 S CA 1.768 60.026 58.200 0.096 0.000 0.991 334 S CB -0.443 62.814 63.200 0.095 0.000 0.823 334 S HN 0.572 nan 8.310 nan 0.000 0.469 335 M N 0.710 120.363 119.600 0.088 0.000 2.080 335 M HA -0.121 4.359 4.480 -0.000 0.000 0.260 335 M C 2.159 178.474 176.300 0.025 0.000 1.068 335 M CA 1.352 56.688 55.300 0.059 0.000 1.109 335 M CB -0.706 31.937 32.600 0.072 0.000 1.342 335 M HN 0.167 nan 8.290 nan 0.000 0.405 336 V N 0.631 120.562 119.914 0.028 0.000 2.307 336 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 336 V C 2.294 178.363 176.094 -0.041 0.000 1.045 336 V CA 1.609 63.903 62.300 -0.011 0.000 1.024 336 V CB -0.664 31.161 31.823 0.004 0.000 0.651 336 V HN 0.450 nan 8.190 nan 0.000 0.449 337 L N -0.026 121.182 121.223 -0.026 0.000 2.012 337 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 337 L C 2.620 179.463 176.870 -0.045 0.000 1.073 337 L CA 2.185 56.996 54.840 -0.049 0.000 0.748 337 L CB -0.662 41.398 42.059 0.001 0.000 0.891 337 L HN 0.325 nan 8.230 nan 0.000 0.431 338 K N 0.049 120.439 120.400 -0.016 0.000 2.057 338 K HA -0.243 4.077 4.320 -0.000 0.000 0.206 338 K C 1.840 178.421 176.600 -0.032 0.000 1.050 338 K CA 1.806 58.084 56.287 -0.016 0.000 0.935 338 K CB -0.098 32.404 32.500 0.005 0.000 0.715 338 K HN 0.164 nan 8.250 nan 0.000 0.439 339 D N 0.178 120.555 120.400 -0.039 0.000 2.116 339 D HA -0.148 4.492 4.640 -0.000 0.000 0.193 339 D C 1.630 177.890 176.300 -0.067 0.000 0.998 339 D CA 1.354 55.321 54.000 -0.055 0.000 0.836 339 D CB 0.118 40.876 40.800 -0.071 0.000 0.951 339 D HN 0.088 nan 8.370 nan 0.000 0.449 340 V N -0.872 118.993 119.914 -0.083 0.000 3.354 340 V HA 0.245 4.365 4.120 -0.000 0.000 0.258 340 V C 1.615 177.651 176.094 -0.096 0.000 1.159 340 V CA 0.712 62.953 62.300 -0.099 0.000 1.125 340 V CB -0.056 31.684 31.823 -0.139 0.000 0.774 340 V HN 0.488 nan 8.190 nan 0.000 0.464 341 G N 0.989 109.739 108.800 -0.083 0.000 2.212 341 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.255 341 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.255 341 G C -0.147 174.696 174.900 -0.095 0.000 1.062 341 G CA 0.166 45.224 45.100 -0.070 0.000 0.815 341 G HN 0.405 nan 8.290 nan 0.000 0.497 342 L N -0.729 120.415 121.223 -0.132 0.000 2.352 342 L HA 0.598 4.938 4.340 -0.000 0.000 0.269 342 L C 0.794 177.613 176.870 -0.085 0.000 1.034 342 L CA -0.944 53.797 54.840 -0.165 0.000 0.806 342 L CB 1.379 43.249 42.059 -0.315 0.000 1.244 342 L HN 0.053 nan 8.230 nan 0.000 0.447 343 K N 0.641 121.007 120.400 -0.056 0.000 2.123 343 K HA 0.230 4.550 4.320 -0.000 0.000 0.248 343 K C 0.650 177.277 176.600 0.044 0.000 0.969 343 K CA -0.749 55.540 56.287 0.003 0.000 0.882 343 K CB 1.887 34.395 32.500 0.013 0.000 1.080 343 K HN 0.467 nan 8.250 nan 0.000 0.441 344 K N 0.557 121.030 120.400 0.123 0.000 2.113 344 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 344 K C 0.947 177.709 176.600 0.271 0.000 1.047 344 K CA 1.794 58.253 56.287 0.287 0.000 0.928 344 K CB -0.074 32.594 32.500 0.281 0.000 0.716 344 K HN 0.401 nan 8.250 nan 0.000 0.446 345 E N 1.278 121.568 120.200 0.150 0.000 2.265 345 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 345 E C 1.214 177.873 176.600 0.099 0.000 0.996 345 E CA 1.291 57.765 56.400 0.123 0.000 0.832 345 E CB -0.143 29.601 29.700 0.074 0.000 0.756 345 E HN 0.395 nan 8.360 nan 0.000 0.491 346 D N -0.145 120.289 120.400 0.056 0.000 2.363 346 D HA -0.047 4.593 4.640 -0.000 0.000 0.220 346 D C 0.077 176.399 176.300 0.036 0.000 0.994 346 D CA 0.404 54.421 54.000 0.029 0.000 0.890 346 D CB 0.192 40.954 40.800 -0.064 0.000 0.906 346 D HN 0.132 nan 8.370 nan 0.000 0.530 347 I N 1.211 121.781 120.570 -0.000 0.000 2.352 347 I HA 0.131 4.301 4.170 -0.000 0.000 0.290 347 I C 1.432 177.534 176.117 -0.026 0.000 1.036 347 I CA -0.621 60.595 61.300 -0.141 0.000 1.336 347 I CB 0.865 38.490 38.000 -0.626 0.000 1.407 347 I HN -0.194 nan 8.210 nan 0.000 0.497 348 A N 7.952 130.758 122.820 -0.024 0.000 1.897 348 A HA 0.082 4.402 4.320 -0.000 0.000 0.215 348 A C 0.904 178.511 177.584 0.039 0.000 1.181 348 A CA 0.957 53.006 52.037 0.020 0.000 0.620 348 A CB 0.098 19.098 19.000 -0.001 0.000 0.821 348 A HN 0.768 nan 8.150 nan 0.000 0.443 349 M N -3.809 115.768 119.600 -0.038 0.000 2.470 349 M HA 0.650 5.130 4.480 -0.000 0.000 0.285 349 M C -2.306 173.957 176.300 -0.061 0.000 1.213 349 M CA -0.694 54.636 55.300 0.050 0.000 0.901 349 M CB 1.405 34.043 32.600 0.064 0.000 1.718 349 M HN 0.096 nan 8.290 nan 0.000 0.469 350 W N 0.970 122.305 121.300 0.057 0.000 2.632 350 W HA 0.568 5.227 4.660 -0.001 0.000 0.328 350 W C -0.471 176.091 176.519 0.072 0.000 1.044 350 W CA -0.014 57.365 57.345 0.057 0.000 1.225 350 W CB 1.540 31.026 29.460 0.044 0.000 1.396 350 W HN 0.494 nan 8.180 nan 0.000 0.499 351 E N 2.794 123.159 120.200 0.276 0.000 2.183 351 E HA 0.306 4.656 4.350 -0.000 0.000 0.250 351 E C -1.209 175.507 176.600 0.194 0.000 0.901 351 E CA -0.590 55.934 56.400 0.207 0.000 0.741 351 E CB 1.721 31.519 29.700 0.163 0.000 1.182 351 E HN 0.165 nan 8.360 nan 0.000 0.425 352 V N 3.684 123.704 119.914 0.176 0.000 2.311 352 V HA 0.130 4.250 4.120 -0.000 0.000 0.275 352 V C 0.434 176.564 176.094 0.060 0.000 1.022 352 V CA -1.018 61.354 62.300 0.119 0.000 0.830 352 V CB 0.941 32.812 31.823 0.081 0.000 1.012 352 V HN 0.476 nan 8.190 nan 0.000 0.452 353 N N 3.828 122.550 118.700 0.037 0.000 2.357 353 N HA -0.072 4.668 4.740 -0.000 0.000 0.257 353 N C 0.593 176.059 175.510 -0.074 0.000 1.250 353 N CA 0.476 53.505 53.050 -0.035 0.000 0.862 353 N CB 0.483 38.926 38.487 -0.073 0.000 1.066 353 N HN 0.683 nan 8.380 nan 0.000 0.468 354 E N 2.897 123.036 120.200 -0.101 0.000 2.515 354 E HA 0.072 4.422 4.350 -0.000 0.000 0.315 354 E C 0.806 177.287 176.600 -0.199 0.000 1.523 354 E CA -0.292 56.056 56.400 -0.086 0.000 1.704 354 E CB -0.149 29.563 29.700 0.020 0.000 1.395 354 E HN 0.656 nan 8.360 nan 0.000 0.490 355 A N 1.385 124.072 122.820 -0.221 0.000 1.908 355 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 355 A C 0.458 177.668 177.584 -0.623 0.000 1.181 355 A CA 1.278 53.104 52.037 -0.351 0.000 0.627 355 A CB -0.013 18.961 19.000 -0.042 0.000 0.818 355 A HN 0.345 nan 8.150 nan 0.000 0.445 356 F N -3.454 116.523 119.950 0.044 0.000 2.613 356 F HA 0.402 4.929 4.527 -0.000 0.000 0.310 356 F C 1.339 177.131 175.800 -0.014 0.000 1.085 356 F CA -0.371 57.661 58.000 0.053 0.000 0.945 356 F CB 1.531 40.565 39.000 0.056 0.000 1.298 356 F HN -0.114 nan 8.300 nan 0.000 0.455 357 S N 1.236 117.050 115.700 0.190 0.000 2.380 357 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 357 S C 2.107 176.639 174.600 -0.114 0.000 1.043 357 S CA 1.304 59.520 58.200 0.028 0.000 1.038 357 S CB -0.268 63.071 63.200 0.231 0.000 0.872 357 S HN 0.651 nan 8.310 nan 0.000 0.456 358 L N 2.116 123.359 121.223 0.033 0.000 2.021 358 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 358 L C 2.151 178.975 176.870 -0.077 0.000 1.074 358 L CA 1.978 56.800 54.840 -0.030 0.000 0.760 358 L CB -1.185 40.853 42.059 -0.035 0.000 0.889 358 L HN 0.223 nan 8.230 nan 0.000 0.433 359 V N -0.192 119.718 119.914 -0.006 0.000 2.287 359 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 359 V C 2.767 178.788 176.094 -0.122 0.000 1.053 359 V CA 1.756 64.043 62.300 -0.022 0.000 1.027 359 V CB -0.574 31.313 31.823 0.107 0.000 0.646 359 V HN 0.360 nan 8.190 nan 0.000 0.447 360 V N -0.307 119.464 119.914 -0.238 0.000 2.343 360 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 360 V C 2.280 178.189 176.094 -0.308 0.000 1.051 360 V CA 1.896 63.998 62.300 -0.331 0.000 1.036 360 V CB -0.613 30.814 31.823 -0.659 0.000 0.654 360 V HN 0.440 nan 8.190 nan 0.000 0.451 361 L N 0.161 121.187 121.223 -0.330 0.000 2.093 361 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 361 L C 2.745 179.525 176.870 -0.151 0.000 1.085 361 L CA 1.417 56.135 54.840 -0.204 0.000 0.755 361 L CB -0.793 41.175 42.059 -0.151 0.000 0.904 361 L HN 0.348 nan 8.230 nan 0.000 0.435 362 A N 0.089 122.822 122.820 -0.144 0.000 1.902 362 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 362 A C 2.106 179.602 177.584 -0.148 0.000 1.181 362 A CA 1.830 53.789 52.037 -0.130 0.000 0.623 362 A CB -0.620 18.306 19.000 -0.123 0.000 0.818 362 A HN 0.472 nan 8.150 nan 0.000 0.443 363 N N -0.245 118.360 118.700 -0.159 0.000 2.106 363 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 363 N C 1.791 177.166 175.510 -0.226 0.000 1.029 363 N CA 1.572 54.513 53.050 -0.182 0.000 0.848 363 N CB -0.259 38.136 38.487 -0.153 0.000 1.007 363 N HN 0.503 nan 8.380 nan 0.000 0.423 364 I N 1.708 122.148 120.570 -0.216 0.000 2.208 364 I HA -0.290 3.879 4.170 -0.000 0.000 0.245 364 I C 2.640 178.648 176.117 -0.182 0.000 1.097 364 I CA 1.212 62.377 61.300 -0.224 0.000 1.363 364 I CB -0.179 37.725 38.000 -0.160 0.000 1.051 364 I HN 0.150 nan 8.210 nan 0.000 0.413 365 K N 0.955 121.269 120.400 -0.144 0.000 2.026 365 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 365 K C 2.207 178.736 176.600 -0.119 0.000 1.048 365 K CA 1.533 57.752 56.287 -0.113 0.000 0.929 365 K CB -0.032 32.411 32.500 -0.094 0.000 0.713 365 K HN 0.219 nan 8.250 nan 0.000 0.439 366 M N 0.504 120.019 119.600 -0.141 0.000 2.200 366 M HA -0.090 4.390 4.480 -0.000 0.000 0.265 366 M C 2.005 178.215 176.300 -0.151 0.000 1.066 366 M CA 1.261 56.475 55.300 -0.143 0.000 1.127 366 M CB -0.005 32.488 32.600 -0.178 0.000 1.379 366 M HN 0.131 nan 8.290 nan 0.000 0.420 367 L N -0.337 120.769 121.223 -0.194 0.000 2.418 367 L HA 0.004 4.344 4.340 -0.000 0.000 0.218 367 L C 0.117 176.880 176.870 -0.179 0.000 1.125 367 L CA 0.209 54.926 54.840 -0.205 0.000 0.835 367 L CB -0.288 41.571 42.059 -0.333 0.000 0.953 367 L HN 0.319 nan 8.230 nan 0.000 0.454 368 E N 1.358 121.457 120.200 -0.168 0.000 2.246 368 E HA -0.214 4.136 4.350 -0.000 0.000 0.211 368 E C -0.322 176.190 176.600 -0.146 0.000 1.278 368 E CA 0.301 56.625 56.400 -0.128 0.000 0.694 368 E CB -1.556 28.096 29.700 -0.079 0.000 1.166 368 E HN 0.590 nan 8.360 nan 0.000 0.370 369 I N -2.798 117.634 120.570 -0.231 0.000 2.707 369 I HA 0.481 4.651 4.170 -0.000 0.000 0.309 369 I C 0.435 176.450 176.117 -0.171 0.000 1.001 369 I CA -1.140 60.004 61.300 -0.261 0.000 1.129 369 I CB 1.367 38.990 38.000 -0.628 0.000 1.308 369 I HN -0.209 nan 8.210 nan 0.000 0.466 370 D N 5.565 125.910 120.400 -0.091 0.000 2.382 370 D HA 0.127 4.767 4.640 -0.000 0.000 0.259 370 D C -1.529 174.749 176.300 -0.036 0.000 1.224 370 D CA -2.085 51.896 54.000 -0.031 0.000 0.894 370 D CB 1.185 42.002 40.800 0.028 0.000 1.127 370 D HN 0.358 nan 8.370 nan 0.000 0.487 371 P HA -0.111 nan 4.420 nan 0.000 0.230 371 P C 0.803 178.126 177.300 0.039 0.000 1.158 371 P CA 0.620 63.723 63.100 0.005 0.000 0.769 371 P CB 0.426 32.140 31.700 0.023 0.000 0.807 372 Q N -0.131 119.691 119.800 0.037 0.000 2.472 372 Q HA 0.026 4.366 4.340 -0.000 0.000 0.208 372 Q C 1.382 177.429 176.000 0.077 0.000 0.958 372 Q CA 0.813 56.643 55.803 0.046 0.000 0.932 372 Q CB -0.021 28.738 28.738 0.035 0.000 1.007 372 Q HN 0.415 nan 8.270 nan 0.000 0.508 373 K N -0.166 120.300 120.400 0.110 0.000 2.358 373 K HA 0.198 4.518 4.320 -0.000 0.000 0.200 373 K C -0.258 176.500 176.600 0.264 0.000 1.030 373 K CA -0.018 56.386 56.287 0.196 0.000 1.097 373 K CB 1.323 33.996 32.500 0.289 0.000 0.862 373 K HN -0.134 nan 8.250 nan 0.000 0.534 374 V N 2.556 122.578 119.914 0.180 0.000 2.417 374 V HA 0.134 4.254 4.120 -0.000 0.000 0.291 374 V C -0.304 175.901 176.094 0.184 0.000 1.024 374 V CA -1.108 61.312 62.300 0.200 0.000 0.861 374 V CB 1.341 33.225 31.823 0.101 0.000 0.985 374 V HN 0.404 nan 8.190 nan 0.000 0.436 375 N N 3.252 122.072 118.700 0.199 0.000 2.705 375 N HA -0.206 4.534 4.740 -0.000 0.000 0.255 375 N C 0.871 176.442 175.510 0.102 0.000 1.008 375 N CA 0.667 53.810 53.050 0.155 0.000 0.742 375 N CB -0.779 37.819 38.487 0.184 0.000 0.906 375 N HN 0.737 nan 8.380 nan 0.000 0.541 376 I N -0.441 120.198 120.570 0.116 0.000 2.361 376 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 376 I C 1.084 177.226 176.117 0.042 0.000 1.133 376 I CA 1.134 62.480 61.300 0.078 0.000 1.413 376 I CB -0.058 37.996 38.000 0.089 0.000 1.073 376 I HN 0.210 nan 8.210 nan 0.000 0.424 377 N N 1.092 119.819 118.700 0.044 0.000 2.389 377 N HA 0.280 5.020 4.740 -0.000 0.000 0.260 377 N C 0.338 175.840 175.510 -0.014 0.000 1.191 377 N CA 0.616 53.658 53.050 -0.014 0.000 0.885 377 N CB 0.906 39.360 38.487 -0.055 0.000 1.162 377 N HN 0.406 nan 8.380 nan 0.000 0.512 378 G N -0.864 107.926 108.800 -0.016 0.000 2.685 378 G HA2 0.180 4.140 3.960 -0.000 0.000 0.387 378 G HA3 0.180 4.140 3.960 -0.000 0.000 0.387 378 G C -0.240 174.643 174.900 -0.029 0.000 1.324 378 G CA -0.550 44.532 45.100 -0.029 0.000 0.878 378 G HN 0.588 nan 8.290 nan 0.000 0.527 379 G N -3.040 105.737 108.800 -0.037 0.000 2.494 379 G HA2 0.751 4.711 3.960 -0.000 0.000 0.308 379 G HA3 0.751 4.711 3.960 -0.000 0.000 0.308 379 G C 0.953 175.820 174.900 -0.056 0.000 1.263 379 G CA 1.176 46.259 45.100 -0.027 0.000 0.840 379 G HN 2.131 nan 8.290 nan 0.000 0.479 380 A N -0.785 121.991 122.820 -0.072 0.000 2.019 380 A HA 0.162 4.482 4.320 -0.000 0.000 0.219 380 A C 2.449 179.980 177.584 -0.088 0.000 1.164 380 A CA 2.389 54.364 52.037 -0.103 0.000 0.644 380 A CB -0.559 18.281 19.000 -0.267 0.000 0.805 380 A HN 0.990 nan 8.150 nan 0.000 0.449 381 V N 0.572 120.438 119.914 -0.079 0.000 2.407 381 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 381 V C 2.737 178.677 176.094 -0.256 0.000 1.055 381 V CA 2.396 64.651 62.300 -0.076 0.000 1.049 381 V CB -0.479 31.364 31.823 0.034 0.000 0.662 381 V HN 0.825 nan 8.190 nan 0.000 0.455 382 S N -1.713 113.741 115.700 -0.411 0.000 2.539 382 S HA 0.213 4.683 4.470 -0.000 0.000 0.226 382 S C 1.613 176.124 174.600 -0.148 0.000 1.054 382 S CA 0.015 57.797 58.200 -0.696 0.000 0.910 382 S CB -0.037 62.601 63.200 -0.936 0.000 0.818 382 S HN 0.434 nan 8.310 nan 0.000 0.490 383 L N 1.577 122.762 121.223 -0.063 0.000 2.446 383 L HA 0.396 4.736 4.340 -0.000 0.000 0.219 383 L C 1.362 178.256 176.870 0.041 0.000 1.116 383 L CA 0.476 55.337 54.840 0.034 0.000 0.844 383 L CB -0.785 41.276 42.059 0.003 0.000 0.970 383 L HN 0.642 nan 8.230 nan 0.000 0.457 384 G N -0.209 108.606 108.800 0.024 0.000 2.663 384 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.686 384 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.686 384 G C -0.977 173.987 174.900 0.107 0.000 1.288 384 G CA -0.630 44.508 45.100 0.064 0.000 0.836 384 G HN 0.300 nan 8.290 nan 0.000 0.584 385 H N 0.860 119.918 119.070 -0.021 0.000 2.490 385 H HA 0.535 5.091 4.556 0.000 0.000 0.230 385 H C -2.597 172.714 175.328 -0.029 0.000 1.417 385 H CA -1.966 54.060 56.048 -0.037 0.000 1.449 385 H CB 0.986 30.701 29.762 -0.078 0.000 1.649 385 H HN 0.382 nan 8.280 nan 0.000 0.519 386 P HA 0.069 nan 4.420 nan 0.000 0.274 386 P C 1.685 178.909 177.300 -0.128 0.000 1.291 386 P CA -0.132 62.938 63.100 -0.050 0.000 0.815 386 P CB 0.065 31.771 31.700 0.011 0.000 0.897 387 I N 1.074 121.462 120.570 -0.303 0.000 2.264 387 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 387 I C 1.871 177.904 176.117 -0.140 0.000 1.111 387 I CA 1.939 62.980 61.300 -0.430 0.000 1.382 387 I CB -1.297 36.417 38.000 -0.476 0.000 1.060 387 I HN 0.240 nan 8.210 nan 0.000 0.418 388 G N 0.830 109.578 108.800 -0.087 0.000 2.534 388 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.217 388 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.217 388 G C 1.654 176.556 174.900 0.003 0.000 1.128 388 G CA 0.650 45.730 45.100 -0.034 0.000 0.784 388 G HN 0.440 nan 8.290 nan 0.000 0.542 389 M N 0.380 119.989 119.600 0.016 0.000 2.447 389 M HA 0.095 4.575 4.480 -0.000 0.000 0.266 389 M C 2.338 178.680 176.300 0.070 0.000 1.120 389 M CA 0.824 56.149 55.300 0.042 0.000 1.166 389 M CB -0.123 32.501 32.600 0.040 0.000 1.349 389 M HN 0.155 nan 8.290 nan 0.000 0.463 390 S N 1.058 116.824 115.700 0.109 0.000 2.370 390 S HA -0.089 4.381 4.470 -0.000 0.000 0.226 390 S C 1.889 176.545 174.600 0.092 0.000 1.033 390 S CA 1.448 59.726 58.200 0.130 0.000 1.011 390 S CB -0.931 62.413 63.200 0.241 0.000 0.852 390 S HN 0.744 nan 8.310 nan 0.000 0.457 391 G N 1.215 110.067 108.800 0.088 0.000 2.442 391 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.219 391 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.219 391 G C 1.480 176.414 174.900 0.056 0.000 1.141 391 G CA 1.010 46.150 45.100 0.065 0.000 0.763 391 G HN 0.595 nan 8.290 nan 0.000 0.554 392 A N 0.519 123.372 122.820 0.055 0.000 1.898 392 A HA 0.123 4.443 4.320 -0.000 0.000 0.214 392 A C 2.291 179.918 177.584 0.073 0.000 1.183 392 A CA 1.592 53.661 52.037 0.053 0.000 0.622 392 A CB -0.433 18.595 19.000 0.048 0.000 0.824 392 A HN 0.346 nan 8.150 nan 0.000 0.444 393 R N 0.643 121.192 120.500 0.081 0.000 2.083 393 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 393 R C 2.084 178.463 176.300 0.131 0.000 1.137 393 R CA 2.149 58.310 56.100 0.101 0.000 0.951 393 R CB -0.625 29.725 30.300 0.082 0.000 0.851 393 R HN 0.698 nan 8.270 nan 0.000 0.434 394 I N -1.917 118.719 120.570 0.110 0.000 2.439 394 I HA -0.102 4.068 4.170 -0.000 0.000 0.251 394 I C 1.799 177.996 176.117 0.135 0.000 1.139 394 I CA 0.901 62.280 61.300 0.133 0.000 1.438 394 I CB -0.278 37.782 38.000 0.099 0.000 1.085 394 I HN -0.064 nan 8.210 nan 0.000 0.427 395 V N 2.464 122.434 119.914 0.093 0.000 2.358 395 V HA -0.116 4.004 4.120 -0.000 0.000 0.246 395 V C 2.893 179.022 176.094 0.059 0.000 1.047 395 V CA 2.130 64.468 62.300 0.063 0.000 1.035 395 V CB -1.437 30.408 31.823 0.037 0.000 0.658 395 V HN 0.635 nan 8.190 nan 0.000 0.452 396 G N -1.036 107.820 108.800 0.092 0.000 2.422 396 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 396 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 396 G C 1.440 176.451 174.900 0.184 0.000 1.146 396 G CA 1.203 46.370 45.100 0.112 0.000 0.769 396 G HN 0.630 nan 8.290 nan 0.000 0.547 397 H N 0.552 119.702 119.070 0.133 0.000 2.321 397 H HA 0.081 4.637 4.556 -0.000 0.000 0.300 397 H C 2.550 177.927 175.328 0.082 0.000 1.087 397 H CA 1.390 57.527 56.048 0.148 0.000 1.319 397 H CB -0.296 29.550 29.762 0.139 0.000 1.379 397 H HN 0.256 nan 8.280 nan 0.000 0.501 398 L N -0.105 121.103 121.223 -0.026 0.000 2.042 398 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 398 L C 2.796 179.573 176.870 -0.156 0.000 1.076 398 L CA 1.907 56.685 54.840 -0.103 0.000 0.749 398 L CB -0.945 41.095 42.059 -0.031 0.000 0.893 398 L HN 0.545 nan 8.230 nan 0.000 0.432 399 T N -3.597 110.861 114.554 -0.160 0.000 2.803 399 T HA -0.242 4.108 4.350 -0.000 0.000 0.269 399 T C 1.788 176.271 174.700 -0.361 0.000 1.052 399 T CA 1.379 63.323 62.100 -0.259 0.000 1.136 399 T CB -0.378 68.309 68.868 -0.302 0.000 0.864 399 T HN 0.394 nan 8.240 nan 0.000 0.467 400 H N 0.361 119.340 119.070 -0.153 0.000 2.431 400 H HA 0.479 5.035 4.556 -0.000 0.000 0.295 400 H C 2.630 177.820 175.328 -0.230 0.000 1.038 400 H CA 1.104 57.050 56.048 -0.170 0.000 1.360 400 H CB -0.222 29.452 29.762 -0.147 0.000 1.433 400 H HN 0.586 nan 8.280 nan 0.000 0.536 401 A N 1.069 123.745 122.820 -0.240 0.000 2.030 401 A HA 0.142 4.461 4.320 -0.000 0.000 0.215 401 A C 1.299 178.782 177.584 -0.168 0.000 1.164 401 A CA -0.153 51.722 52.037 -0.269 0.000 0.697 401 A CB -0.330 18.383 19.000 -0.478 0.000 0.827 401 A HN 0.107 nan 8.150 nan 0.000 0.457 402 L N 0.853 121.984 121.223 -0.152 0.000 2.461 402 L HA 0.100 4.440 4.340 -0.000 0.000 0.272 402 L C 0.258 177.065 176.870 -0.104 0.000 1.197 402 L CA 0.043 54.814 54.840 -0.116 0.000 0.836 402 L CB 0.575 42.562 42.059 -0.119 0.000 1.105 402 L HN 0.238 nan 8.230 nan 0.000 0.477 403 K N 1.651 121.998 120.400 -0.089 0.000 2.087 403 K HA 0.219 4.539 4.320 -0.000 0.000 0.255 403 K C -0.375 176.168 176.600 -0.095 0.000 0.988 403 K CA -0.749 55.489 56.287 -0.081 0.000 0.915 403 K CB 0.836 33.298 32.500 -0.064 0.000 1.043 403 K HN 0.456 nan 8.250 nan 0.000 0.457 404 Q N 0.414 120.162 119.800 -0.087 0.000 2.304 404 Q HA -0.119 4.221 4.340 -0.000 0.000 0.315 404 Q C 0.686 176.615 176.000 -0.118 0.000 1.075 404 Q CA 1.580 57.325 55.803 -0.097 0.000 0.988 404 Q CB 0.003 28.695 28.738 -0.076 0.000 1.146 404 Q HN 0.854 nan 8.270 nan 0.000 0.383 405 G N 3.073 111.776 108.800 -0.161 0.000 2.267 405 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 405 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 405 G C -0.229 174.482 174.900 -0.315 0.000 0.998 405 G CA 0.358 45.328 45.100 -0.217 0.000 0.620 405 G HN 0.672 nan 8.290 nan 0.000 0.529 406 E N 0.012 120.071 120.200 -0.234 0.000 2.373 406 E HA 0.417 4.767 4.350 -0.000 0.000 0.267 406 E C -0.540 175.893 176.600 -0.278 0.000 1.032 406 E CA -0.343 55.937 56.400 -0.201 0.000 0.889 406 E CB 0.467 30.103 29.700 -0.107 0.000 0.984 406 E HN 0.376 nan 8.360 nan 0.000 0.425 407 Y N 0.401 120.644 120.300 -0.095 0.000 2.308 407 Y HA 0.421 4.971 4.550 -0.000 0.000 0.329 407 Y C 0.867 176.661 175.900 -0.177 0.000 1.111 407 Y CA -0.291 57.733 58.100 -0.127 0.000 1.179 407 Y CB 1.724 40.102 38.460 -0.137 0.000 1.201 407 Y HN 0.488 nan 8.280 nan 0.000 0.483 408 G N 3.284 112.072 108.800 -0.020 0.000 2.495 408 G HA2 0.627 4.587 3.960 -0.000 0.000 0.318 408 G HA3 0.627 4.587 3.960 -0.000 0.000 0.318 408 G C -2.035 172.762 174.900 -0.171 0.000 1.257 408 G CA -0.767 44.258 45.100 -0.125 0.000 0.962 408 G HN 0.629 nan 8.290 nan 0.000 0.483 409 L N 1.682 122.719 121.223 -0.309 0.000 2.376 409 L HA 0.782 5.122 4.340 -0.000 0.000 0.275 409 L C 0.011 176.832 176.870 -0.082 0.000 0.987 409 L CA -0.814 53.858 54.840 -0.280 0.000 0.828 409 L CB 1.737 43.417 42.059 -0.632 0.000 1.249 409 L HN 0.665 nan 8.230 nan 0.000 0.409 410 A N 3.207 126.035 122.820 0.014 0.000 2.330 410 A HA 0.849 5.169 4.320 -0.000 0.000 0.327 410 A C -0.587 177.062 177.584 0.109 0.000 1.155 410 A CA -0.267 51.820 52.037 0.084 0.000 0.803 410 A CB 1.473 20.517 19.000 0.073 0.000 1.208 410 A HN 0.697 nan 8.150 nan 0.000 0.477 411 S N 1.275 117.056 115.700 0.135 0.000 2.564 411 S HA 0.823 5.293 4.470 -0.000 0.000 0.274 411 S C -0.862 173.800 174.600 0.104 0.000 1.124 411 S CA -0.566 57.710 58.200 0.127 0.000 0.869 411 S CB 1.399 64.693 63.200 0.157 0.000 1.105 411 S HN 1.394 nan 8.310 nan 0.000 0.472 412 I N 1.554 122.181 120.570 0.095 0.000 2.680 412 I HA 0.492 4.662 4.170 -0.000 0.000 0.291 412 I C -0.581 175.594 176.117 0.097 0.000 1.244 412 I CA -0.719 60.630 61.300 0.082 0.000 1.042 412 I CB 1.334 39.375 38.000 0.068 0.000 1.277 412 I HN 1.239 nan 8.210 nan 0.000 0.423 413 C N 5.252 124.622 119.300 0.117 0.000 2.422 413 C HA 0.731 5.191 4.460 -0.000 0.000 0.364 413 C C -0.323 174.713 174.990 0.077 0.000 1.251 413 C CA -0.371 58.743 59.018 0.160 0.000 2.441 413 C CB 0.695 28.628 27.740 0.320 0.000 2.393 413 C HN 0.872 nan 8.230 nan 0.000 0.606 414 N N 0.130 118.850 118.700 0.032 0.000 2.331 414 N HA 0.412 5.152 4.740 -0.000 0.000 0.280 414 N C -0.336 175.061 175.510 -0.189 0.000 1.155 414 N CA -0.277 52.724 53.050 -0.081 0.000 0.822 414 N CB 1.698 40.173 38.487 -0.020 0.000 1.619 414 N HN 1.104 nan 8.380 nan 0.000 0.476 415 G N -0.923 107.705 108.800 -0.288 0.000 2.391 415 G HA2 0.340 4.300 3.960 -0.000 0.000 0.234 415 G HA3 0.340 4.300 3.960 -0.000 0.000 0.234 415 G C 1.168 176.038 174.900 -0.049 0.000 1.284 415 G CA 0.554 45.492 45.100 -0.270 0.000 0.873 415 G HN 1.421 nan 8.290 nan 0.000 0.549 416 G N -0.060 108.782 108.800 0.071 0.000 2.213 416 G HA2 0.227 4.187 3.960 -0.000 0.000 0.236 416 G HA3 0.227 4.187 3.960 -0.000 0.000 0.236 416 G C 1.349 176.340 174.900 0.151 0.000 0.991 416 G CA 0.884 46.094 45.100 0.184 0.000 0.629 416 G HN 2.678 nan 8.290 nan 0.000 0.517 417 G N -1.074 107.835 108.800 0.182 0.000 2.138 417 G HA2 0.343 4.303 3.960 -0.000 0.000 0.193 417 G HA3 0.343 4.303 3.960 -0.000 0.000 0.193 417 G C 1.088 176.087 174.900 0.164 0.000 0.998 417 G CA 0.848 46.071 45.100 0.205 0.000 0.668 417 G HN 2.005 nan 8.290 nan 0.000 0.516 418 G N -0.783 108.098 108.800 0.135 0.000 2.511 418 G HA2 0.988 4.948 3.960 -0.000 0.000 0.316 418 G HA3 0.988 4.948 3.960 -0.000 0.000 0.316 418 G C -0.138 174.841 174.900 0.133 0.000 1.210 418 G CA 0.083 45.249 45.100 0.110 0.000 0.969 418 G HN 1.667 nan 8.290 nan 0.000 0.492 419 A N -0.472 122.420 122.820 0.120 0.000 2.594 419 A HA 0.797 5.117 4.320 -0.000 0.000 0.295 419 A C -0.424 177.222 177.584 0.103 0.000 1.071 419 A CA -0.512 51.596 52.037 0.118 0.000 0.685 419 A CB 1.489 20.572 19.000 0.138 0.000 1.285 419 A HN 0.948 nan 8.150 nan 0.000 0.405 420 S N -0.428 115.329 115.700 0.095 0.000 2.568 420 S HA 0.914 5.384 4.470 -0.000 0.000 0.302 420 S C -0.185 174.479 174.600 0.107 0.000 1.082 420 S CA 0.018 58.276 58.200 0.096 0.000 1.009 420 S CB 1.795 65.036 63.200 0.069 0.000 1.069 420 S HN 1.879 nan 8.310 nan 0.000 0.500 421 A N 1.921 124.816 122.820 0.125 0.000 2.539 421 A HA 0.891 5.211 4.320 -0.000 0.000 0.296 421 A C -1.141 176.532 177.584 0.149 0.000 1.073 421 A CA -0.681 51.431 52.037 0.124 0.000 0.700 421 A CB 1.674 20.748 19.000 0.124 0.000 1.296 421 A HN 0.835 nan 8.150 nan 0.000 0.405 422 M N 1.750 121.422 119.600 0.120 0.000 2.371 422 M HA 0.647 5.127 4.480 -0.000 0.000 0.287 422 M C -2.418 173.926 176.300 0.074 0.000 1.149 422 M CA -0.792 54.597 55.300 0.149 0.000 0.929 422 M CB 1.839 34.520 32.600 0.134 0.000 1.683 422 M HN 0.787 nan 8.290 nan 0.000 0.470 423 L N 6.824 128.089 121.223 0.071 0.000 2.313 423 L HA 0.793 5.133 4.340 -0.000 0.000 0.283 423 L C -1.249 175.663 176.870 0.070 0.000 1.013 423 L CA -0.396 54.457 54.840 0.020 0.000 0.816 423 L CB 1.482 43.526 42.059 -0.026 0.000 1.236 423 L HN 0.733 nan 8.230 nan 0.000 0.419 424 I N 1.229 121.836 120.570 0.061 0.000 3.002 424 I HA 0.649 4.819 4.170 -0.000 0.000 0.310 424 I C -1.186 174.963 176.117 0.052 0.000 1.087 424 I CA -0.788 60.544 61.300 0.054 0.000 1.017 424 I CB 2.111 40.116 38.000 0.008 0.000 1.226 424 I HN 0.751 nan 8.210 nan 0.000 0.443 425 Q N 2.909 122.690 119.800 -0.031 0.000 2.337 425 Q HA 0.384 4.724 4.340 -0.000 0.000 0.270 425 Q C -1.134 174.757 176.000 -0.181 0.000 1.043 425 Q CA -0.960 54.714 55.803 -0.216 0.000 0.794 425 Q CB 2.147 30.649 28.738 -0.393 0.000 1.281 425 Q HN 0.625 nan 8.270 nan 0.000 0.446 426 K N 3.145 123.427 120.400 -0.197 0.000 2.350 426 K HA 0.267 4.587 4.320 -0.000 0.000 0.279 426 K C -0.950 175.561 176.600 -0.148 0.000 1.027 426 K CA 0.158 56.352 56.287 -0.155 0.000 0.969 426 K CB 0.336 32.749 32.500 -0.145 0.000 0.954 426 K HN 0.563 nan 8.250 nan 0.000 0.474 427 L N 0.000 121.154 121.223 -0.115 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 -0.096 0.000 0.813 427 L CB 0.000 42.013 42.059 -0.076 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502