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 1p6l_1_A DATA FIRST_RESID 67 DATA SEQUENCE GPKFPRVKNW ELGSITYDTL CAQSQQDGPC TPRRCLGSLV LPXXXXXXXX DATA SEQUENCE XXXXPAEQLL SQARDFINQY YSSIKRSGSQ AHEERLQEVE AEVASTGTYH DATA SEQUENCE LRESELVFGA KQAWRNAPRC VGRIQWGKLQ VFDARDCSSA QEMFTYICNH DATA SEQUENCE IKYATNRGNL RSAITVFPQR APGRGDFRIW NSQLVRYAGY RQQDGSVRGD DATA SEQUENCE PANVEITELC IQHGWTPGNG RFDVLPLLLQ APDEAPELFV LPPELVLEVP DATA SEQUENCE LEHPTLEWFA ALGLRWYALP AVSNMLLEIG GLEFSAAPFS GWYMSTEIGT DATA SEQUENCE RNLCDPHRYN ILEDVAVCMD LDTRTTSSLW KDKAAVEINL AVLHSFQLAK DATA SEQUENCE VTIVDHHAAT VSFMKHLDNE QKARGGCPAD WAWIVPPISG SLTPVFHQEM DATA SEQUENCE VNYILSPAFR YQPDPW 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 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 67 G C 0.000 174.836 174.900 -0.107 0.000 0.946 67 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 68 P HA 0.328 nan 4.420 nan 0.000 0.268 68 P C -0.401 176.856 177.300 -0.071 0.000 1.204 68 P CA 0.108 63.077 63.100 -0.218 0.000 0.768 68 P CB 0.651 31.966 31.700 -0.642 0.000 0.842 69 K N 2.831 123.152 120.400 -0.132 0.000 3.277 69 K HA 0.214 4.541 4.320 0.011 0.000 0.280 69 K C -0.532 175.707 176.600 -0.601 0.000 1.182 69 K CA 0.090 56.190 56.287 -0.313 0.000 1.219 69 K CB -0.447 31.827 32.500 -0.377 0.000 1.373 69 K HN 0.396 nan 8.250 nan 0.000 0.392 70 F N 0.012 119.988 119.950 0.043 0.000 2.613 70 F HA 0.309 4.843 4.527 0.012 0.000 0.314 70 F C -2.218 173.684 175.800 0.171 0.000 1.075 70 F CA -3.071 54.979 58.000 0.082 0.000 0.945 70 F CB 1.025 40.073 39.000 0.080 0.000 1.310 70 F HN -0.087 nan 8.300 nan 0.000 0.467 71 P HA -0.023 nan 4.420 nan 0.000 0.260 71 P C -0.661 176.745 177.300 0.178 0.000 1.172 71 P CA 0.137 63.353 63.100 0.193 0.000 0.760 71 P CB 0.388 32.178 31.700 0.150 0.000 0.773 72 R N 3.188 123.737 120.500 0.082 0.000 2.308 72 R HA 0.398 4.745 4.340 0.011 0.000 0.305 72 R C -1.183 175.027 176.300 -0.151 0.000 1.053 72 R CA -0.488 55.490 56.100 -0.202 0.000 0.957 72 R CB 0.557 30.770 30.300 -0.144 0.000 1.022 72 R HN 0.226 nan 8.270 nan 0.000 0.461 73 V N 5.099 124.873 119.914 -0.233 0.000 2.487 73 V HA 0.355 4.482 4.120 0.011 0.000 0.298 73 V C -0.381 175.631 176.094 -0.136 0.000 1.028 73 V CA -0.744 61.496 62.300 -0.100 0.000 0.860 73 V CB 1.622 33.424 31.823 -0.035 0.000 0.991 73 V HN 0.730 nan 8.190 nan 0.000 0.427 74 K N 3.767 124.117 120.400 -0.083 0.000 2.259 74 K HA 0.469 4.796 4.320 0.011 0.000 0.249 74 K C -0.739 175.797 176.600 -0.106 0.000 0.942 74 K CA -0.725 55.442 56.287 -0.200 0.000 0.816 74 K CB 1.692 33.924 32.500 -0.447 0.000 1.155 74 K HN 0.692 nan 8.250 nan 0.000 0.428 75 N N 4.110 122.722 118.700 -0.146 0.000 2.476 75 N HA 0.110 4.856 4.740 0.011 0.000 0.257 75 N C -0.403 175.076 175.510 -0.051 0.000 0.970 75 N CA -0.398 52.674 53.050 0.037 0.000 0.938 75 N CB 0.471 38.994 38.487 0.060 0.000 1.144 75 N HN 0.670 nan 8.380 nan 0.000 0.500 76 W N 2.053 123.420 121.300 0.113 0.000 2.825 76 W HA 0.106 4.772 4.660 0.011 0.000 0.243 76 W C 1.989 178.551 176.519 0.072 0.000 1.293 76 W CA -0.086 57.317 57.345 0.097 0.000 1.403 76 W CB 0.221 29.755 29.460 0.123 0.000 1.134 76 W HN 0.646 nan 8.180 nan 0.000 0.666 77 E N 0.239 120.565 120.200 0.210 0.000 2.102 77 E HA -0.061 4.296 4.350 0.011 0.000 0.190 77 E C 1.680 178.296 176.600 0.027 0.000 0.971 77 E CA 0.835 57.265 56.400 0.049 0.000 0.821 77 E CB -0.128 29.555 29.700 -0.028 0.000 0.777 77 E HN 0.260 nan 8.360 nan 0.000 0.460 78 L N -0.811 120.427 121.223 0.026 0.000 2.590 78 L HA 0.315 4.662 4.340 0.011 0.000 0.227 78 L C 1.455 178.301 176.870 -0.041 0.000 1.099 78 L CA 0.412 55.250 54.840 -0.003 0.000 0.872 78 L CB 0.651 42.714 42.059 0.007 0.000 1.088 78 L HN 0.376 nan 8.230 nan 0.000 0.479 79 G N 0.621 109.370 108.800 -0.084 0.000 2.168 79 G HA2 -0.329 3.637 3.960 0.011 0.000 0.263 79 G HA3 -0.329 3.637 3.960 0.011 0.000 0.263 79 G C 0.432 175.233 174.900 -0.165 0.000 0.977 79 G CA 0.533 45.537 45.100 -0.159 0.000 0.659 79 G HN 0.481 nan 8.290 nan 0.000 0.533 80 S N -0.025 115.601 115.700 -0.122 0.000 2.601 80 S HA 0.785 5.261 4.470 0.011 0.000 0.271 80 S C 0.176 174.689 174.600 -0.145 0.000 1.305 80 S CA -0.656 57.481 58.200 -0.106 0.000 1.022 80 S CB 1.968 65.132 63.200 -0.060 0.000 0.940 80 S HN 0.453 nan 8.310 nan 0.000 0.525 81 I N 1.716 122.205 120.570 -0.134 0.000 2.740 81 I HA 0.643 4.820 4.170 0.011 0.000 0.303 81 I C 0.304 176.318 176.117 -0.171 0.000 1.044 81 I CA -0.286 60.900 61.300 -0.191 0.000 1.064 81 I CB 1.723 39.592 38.000 -0.219 0.000 1.249 81 I HN 1.083 nan 8.210 nan 0.000 0.433 82 T N 0.874 115.268 114.554 -0.267 0.000 2.843 82 T HA 0.694 5.050 4.350 0.011 0.000 0.302 82 T C -1.483 172.990 174.700 -0.379 0.000 1.232 82 T CA -0.723 61.268 62.100 -0.182 0.000 1.009 82 T CB 1.885 70.707 68.868 -0.077 0.000 1.254 82 T HN 0.277 nan 8.240 nan 0.000 0.504 83 Y N 0.175 120.471 120.300 -0.005 0.000 2.391 83 Y HA 0.505 5.062 4.550 0.011 0.000 0.341 83 Y C -0.189 175.698 175.900 -0.022 0.000 0.965 83 Y CA -0.947 57.164 58.100 0.018 0.000 1.067 83 Y CB 1.842 40.322 38.460 0.034 0.000 1.199 83 Y HN 0.744 nan 8.280 nan 0.000 0.450 84 D N 1.937 122.423 120.400 0.143 0.000 2.347 84 D HA 0.097 4.744 4.640 0.011 0.000 0.235 84 D C 0.635 176.927 176.300 -0.014 0.000 1.149 84 D CA 0.098 54.140 54.000 0.069 0.000 0.850 84 D CB 1.343 42.219 40.800 0.126 0.000 1.061 84 D HN 0.802 nan 8.370 nan 0.000 0.487 85 T N 1.082 115.503 114.554 -0.221 0.000 3.001 85 T HA -0.040 4.317 4.350 0.011 0.000 0.251 85 T C 1.829 176.386 174.700 -0.238 0.000 1.040 85 T CA -0.244 61.543 62.100 -0.521 0.000 0.985 85 T CB 0.074 68.426 68.868 -0.861 0.000 1.011 85 T HN 0.264 nan 8.240 nan 0.000 0.509 86 L N 2.470 123.606 121.223 -0.146 0.000 2.201 86 L HA 0.066 4.412 4.340 0.011 0.000 0.212 86 L C 2.558 179.302 176.870 -0.210 0.000 1.105 86 L CA 1.270 56.056 54.840 -0.090 0.000 0.775 86 L CB -0.935 41.140 42.059 0.026 0.000 0.913 86 L HN 0.647 nan 8.230 nan 0.000 0.440 87 C N -1.469 117.544 119.300 -0.478 0.000 2.422 87 C HA 0.087 4.554 4.460 0.011 0.000 0.286 87 C C 2.772 177.512 174.990 -0.416 0.000 1.412 87 C CA 0.128 58.518 59.018 -1.047 0.000 1.786 87 C CB -2.278 24.848 27.740 -1.022 0.000 1.835 87 C HN 0.589 nan 8.230 nan 0.000 0.533 88 A N 0.097 122.826 122.820 -0.150 0.000 2.067 88 A HA -0.088 4.239 4.320 0.011 0.000 0.219 88 A C 2.263 179.830 177.584 -0.029 0.000 1.158 88 A CA 1.381 53.408 52.037 -0.016 0.000 0.661 88 A CB -0.428 18.640 19.000 0.113 0.000 0.801 88 A HN 0.646 nan 8.150 nan 0.000 0.452 89 Q N 0.144 119.915 119.800 -0.048 0.000 2.432 89 Q HA 0.055 4.402 4.340 0.011 0.000 0.205 89 Q C 0.959 176.972 176.000 0.022 0.000 0.945 89 Q CA 0.456 56.259 55.803 0.000 0.000 0.924 89 Q CB -0.498 28.251 28.738 0.017 0.000 1.016 89 Q HN 0.527 nan 8.270 nan 0.000 0.503 90 S N 0.827 116.528 115.700 0.003 0.000 2.549 90 S HA 0.012 4.489 4.470 0.011 0.000 0.286 90 S C 0.683 175.309 174.600 0.044 0.000 1.314 90 S CA 0.135 58.372 58.200 0.061 0.000 1.062 90 S CB 0.457 63.709 63.200 0.087 0.000 0.865 90 S HN 0.218 nan 8.310 nan 0.000 0.498 91 Q N 2.539 122.372 119.800 0.055 0.000 2.139 91 Q HA 0.238 4.584 4.340 0.011 0.000 0.219 91 Q C -0.601 175.423 176.000 0.041 0.000 0.805 91 Q CA 0.004 55.834 55.803 0.044 0.000 1.024 91 Q CB 0.799 29.565 28.738 0.047 0.000 1.163 91 Q HN 0.687 nan 8.270 nan 0.000 0.485 92 Q N 0.872 120.701 119.800 0.047 0.000 2.304 92 Q HA 0.239 4.586 4.340 0.011 0.000 0.270 92 Q C -1.296 174.732 176.000 0.047 0.000 1.035 92 Q CA -0.682 55.145 55.803 0.041 0.000 0.781 92 Q CB 2.021 30.780 28.738 0.035 0.000 1.261 92 Q HN 0.071 nan 8.270 nan 0.000 0.444 93 D N 1.221 121.644 120.400 0.038 0.000 2.382 93 D HA 0.205 4.851 4.640 0.011 0.000 0.240 93 D C 0.343 176.669 176.300 0.043 0.000 1.146 93 D CA 0.345 54.369 54.000 0.040 0.000 0.897 93 D CB 1.000 41.818 40.800 0.030 0.000 1.197 93 D HN 0.646 nan 8.370 nan 0.000 0.432 94 G N 0.165 108.995 108.800 0.049 0.000 2.702 94 G HA2 0.378 4.345 3.960 0.011 0.000 0.254 94 G HA3 0.378 4.345 3.960 0.011 0.000 0.254 94 G C -1.555 173.368 174.900 0.040 0.000 1.380 94 G CA -0.576 44.553 45.100 0.047 0.000 1.042 94 G HN 0.348 nan 8.290 nan 0.000 0.557 95 P HA 0.188 nan 4.420 nan 0.000 0.245 95 P C 0.336 177.657 177.300 0.034 0.000 1.203 95 P CA -0.025 63.097 63.100 0.036 0.000 0.792 95 P CB 0.202 31.925 31.700 0.039 0.000 0.997 96 C N 0.793 120.116 119.300 0.038 0.000 2.480 96 C HA 0.633 5.100 4.460 0.011 0.000 0.358 96 C C 0.973 175.981 174.990 0.029 0.000 1.309 96 C CA 0.196 59.235 59.018 0.035 0.000 2.465 96 C CB 0.885 28.649 27.740 0.040 0.000 2.379 96 C HN 0.405 nan 8.230 nan 0.000 0.642 97 T N -2.526 112.042 114.554 0.024 0.000 2.821 97 T HA 0.380 4.737 4.350 0.011 0.000 0.306 97 T C -2.617 172.092 174.700 0.016 0.000 1.313 97 T CA -0.921 61.190 62.100 0.019 0.000 1.012 97 T CB 1.125 70.002 68.868 0.015 0.000 1.298 97 T HN 0.265 nan 8.240 nan 0.000 0.502 98 P HA 0.062 nan 4.420 nan 0.000 0.223 98 P C 1.326 178.631 177.300 0.008 0.000 1.144 98 P CA 0.530 63.636 63.100 0.010 0.000 0.783 98 P CB 0.151 31.855 31.700 0.007 0.000 0.771 99 R N -0.142 120.363 120.500 0.008 0.000 2.140 99 R HA 0.023 4.370 4.340 0.011 0.000 0.213 99 R C 0.459 176.764 176.300 0.007 0.000 1.059 99 R CA 0.573 56.678 56.100 0.007 0.000 1.000 99 R CB 0.286 30.590 30.300 0.007 0.000 0.910 99 R HN 0.026 nan 8.270 nan 0.000 0.455 100 R N -0.117 120.389 120.500 0.010 0.000 2.561 100 R HA 0.133 4.480 4.340 0.011 0.000 0.266 100 R C -1.889 174.420 176.300 0.016 0.000 1.091 100 R CA -0.716 55.391 56.100 0.011 0.000 0.927 100 R CB 0.011 30.318 30.300 0.011 0.000 1.240 100 R HN 0.074 nan 8.270 nan 0.000 0.449 101 C N 4.621 123.931 119.300 0.016 0.000 2.325 101 C HA 0.511 4.977 4.460 0.011 0.000 0.347 101 C C 0.902 175.909 174.990 0.029 0.000 1.263 101 C CA -0.649 58.382 59.018 0.022 0.000 1.806 101 C CB -1.005 26.744 27.740 0.016 0.000 2.405 101 C HN 0.764 nan 8.230 nan 0.000 0.537 102 L N 5.952 127.197 121.223 0.036 0.000 2.928 102 L HA 0.271 4.618 4.340 0.011 0.000 0.246 102 L C 2.097 179.002 176.870 0.059 0.000 1.239 102 L CA 0.227 55.093 54.840 0.043 0.000 1.035 102 L CB -0.232 41.851 42.059 0.039 0.000 1.360 102 L HN 1.027 nan 8.230 nan 0.000 0.529 103 G N 0.319 109.156 108.800 0.062 0.000 2.479 103 G HA2 -0.276 3.690 3.960 0.011 0.000 0.220 103 G HA3 -0.276 3.690 3.960 0.011 0.000 0.220 103 G C 1.551 176.521 174.900 0.117 0.000 1.115 103 G CA 1.146 46.296 45.100 0.083 0.000 0.757 103 G HN 0.517 nan 8.290 nan 0.000 0.560 104 S N -0.661 115.105 115.700 0.110 0.000 2.605 104 S HA 0.384 4.861 4.470 0.011 0.000 0.217 104 S C 0.416 175.102 174.600 0.143 0.000 0.958 104 S CA -0.520 57.764 58.200 0.139 0.000 0.919 104 S CB -0.016 63.248 63.200 0.107 0.000 0.780 104 S HN -0.039 nan 8.310 nan 0.000 0.507 105 L N 2.058 123.354 121.223 0.121 0.000 2.305 105 L HA 0.368 4.715 4.340 0.011 0.000 0.281 105 L C 1.337 178.295 176.870 0.146 0.000 1.085 105 L CA -0.030 54.877 54.840 0.111 0.000 0.813 105 L CB 1.164 43.267 42.059 0.073 0.000 1.157 105 L HN -0.014 nan 8.230 nan 0.000 0.436 106 V N 3.528 123.541 119.914 0.165 0.000 2.237 106 V HA -0.156 3.971 4.120 0.011 0.000 0.245 106 V C 0.875 177.034 176.094 0.109 0.000 1.046 106 V CA 1.341 63.762 62.300 0.202 0.000 1.007 106 V CB -0.377 31.556 31.823 0.183 0.000 0.638 106 V HN 0.510 nan 8.190 nan 0.000 0.445 107 L N 2.921 124.169 121.223 0.042 0.000 2.335 107 L HA 0.425 4.771 4.340 0.011 0.000 0.268 107 L C -1.931 174.965 176.870 0.043 0.000 1.037 107 L CA -1.109 53.743 54.840 0.020 0.000 0.895 107 L CB 0.736 42.759 42.059 -0.060 0.000 1.266 107 L HN 0.295 nan 8.230 nan 0.000 0.439 122 A N 1.105 123.943 122.820 0.031 0.000 1.985 122 A HA -0.306 4.021 4.320 0.011 0.000 0.223 122 A C 1.991 179.595 177.584 0.033 0.000 1.189 122 A CA 2.462 54.521 52.037 0.037 0.000 0.658 122 A CB -0.221 18.799 19.000 0.033 0.000 0.820 122 A HN 0.676 nan 8.150 nan 0.000 0.464 123 E N -1.147 119.068 120.200 0.025 0.000 2.072 123 E HA -0.233 4.124 4.350 0.011 0.000 0.191 123 E C 2.273 178.889 176.600 0.026 0.000 0.985 123 E CA 1.182 57.595 56.400 0.021 0.000 0.801 123 E CB -0.142 29.568 29.700 0.017 0.000 0.750 123 E HN 0.822 nan 8.360 nan 0.000 0.452 124 Q N 0.276 120.094 119.800 0.029 0.000 2.119 124 Q HA -0.169 4.178 4.340 0.011 0.000 0.201 124 Q C 2.277 178.306 176.000 0.047 0.000 0.972 124 Q CA 1.004 56.827 55.803 0.034 0.000 0.847 124 Q CB -0.030 28.726 28.738 0.029 0.000 0.903 124 Q HN 0.288 nan 8.270 nan 0.000 0.433 125 L N 0.408 121.664 121.223 0.055 0.000 2.093 125 L HA -0.139 4.208 4.340 0.011 0.000 0.208 125 L C 2.019 178.942 176.870 0.088 0.000 1.085 125 L CA 1.327 56.219 54.840 0.087 0.000 0.755 125 L CB -0.654 41.467 42.059 0.102 0.000 0.904 125 L HN 0.318 nan 8.230 nan 0.000 0.435 126 L N -0.355 120.898 121.223 0.050 0.000 1.994 126 L HA -0.186 4.160 4.340 0.011 0.000 0.208 126 L C 2.763 179.644 176.870 0.019 0.000 1.071 126 L CA 2.257 57.104 54.840 0.012 0.000 0.745 126 L CB -1.203 40.858 42.059 0.004 0.000 0.892 126 L HN 0.654 nan 8.230 nan 0.000 0.431 127 S N -1.468 114.252 115.700 0.034 0.000 2.402 127 S HA -0.230 4.247 4.470 0.011 0.000 0.229 127 S C 1.791 176.433 174.600 0.071 0.000 1.021 127 S CA 0.900 59.125 58.200 0.043 0.000 0.974 127 S CB -0.355 62.867 63.200 0.037 0.000 0.800 127 S HN 0.500 nan 8.310 nan 0.000 0.484 128 Q N 0.921 120.773 119.800 0.086 0.000 2.119 128 Q HA 0.085 4.432 4.340 0.011 0.000 0.201 128 Q C 2.581 178.691 176.000 0.183 0.000 0.972 128 Q CA 1.336 57.212 55.803 0.121 0.000 0.847 128 Q CB -0.449 28.355 28.738 0.110 0.000 0.903 128 Q HN 0.778 nan 8.270 nan 0.000 0.433 129 A N 1.035 123.952 122.820 0.161 0.000 1.897 129 A HA -0.156 4.171 4.320 0.011 0.000 0.215 129 A C 1.956 179.622 177.584 0.137 0.000 1.181 129 A CA 1.032 53.168 52.037 0.165 0.000 0.620 129 A CB -0.307 18.578 19.000 -0.192 0.000 0.821 129 A HN 0.196 nan 8.150 nan 0.000 0.443 130 R N -0.472 120.067 120.500 0.065 0.000 2.081 130 R HA -0.167 4.179 4.340 0.011 0.000 0.235 130 R C 1.987 178.360 176.300 0.122 0.000 1.131 130 R CA 1.613 57.754 56.100 0.068 0.000 0.960 130 R CB -0.472 29.848 30.300 0.034 0.000 0.856 130 R HN 0.678 nan 8.270 nan 0.000 0.436 131 D N 0.229 120.712 120.400 0.138 0.000 2.104 131 D HA -0.215 4.432 4.640 0.011 0.000 0.194 131 D C 1.634 178.052 176.300 0.198 0.000 0.994 131 D CA 1.095 55.185 54.000 0.149 0.000 0.830 131 D CB -0.092 40.795 40.800 0.145 0.000 0.959 131 D HN 0.112 nan 8.370 nan 0.000 0.452 132 F N 0.940 120.979 119.950 0.149 0.000 2.102 132 F HA -0.128 4.405 4.527 0.010 0.000 0.298 132 F C 2.010 177.949 175.800 0.232 0.000 1.105 132 F CA 1.124 59.248 58.000 0.207 0.000 1.239 132 F CB -0.379 38.756 39.000 0.225 0.000 0.991 132 F HN -0.008 nan 8.300 nan 0.000 0.474 133 I N 1.043 121.592 120.570 -0.036 0.000 2.208 133 I HA -0.339 3.837 4.170 0.011 0.000 0.245 133 I C 2.076 178.178 176.117 -0.024 0.000 1.097 133 I CA 1.334 62.615 61.300 -0.031 0.000 1.363 133 I CB -1.719 36.386 38.000 0.175 0.000 1.051 133 I HN 0.258 nan 8.210 nan 0.000 0.413 134 N N 0.897 119.611 118.700 0.024 0.000 2.120 134 N HA -0.198 4.549 4.740 0.011 0.000 0.188 134 N C 1.838 177.259 175.510 -0.147 0.000 1.024 134 N CA 1.124 54.153 53.050 -0.036 0.000 0.852 134 N CB -0.366 38.176 38.487 0.093 0.000 1.003 134 N HN 0.525 nan 8.380 nan 0.000 0.424 135 Q N -0.529 119.208 119.800 -0.106 0.000 2.135 135 Q HA -0.184 4.163 4.340 0.011 0.000 0.204 135 Q C 1.776 177.533 176.000 -0.405 0.000 0.981 135 Q CA 1.216 56.970 55.803 -0.081 0.000 0.856 135 Q CB -0.222 28.619 28.738 0.171 0.000 0.902 135 Q HN 0.450 nan 8.270 nan 0.000 0.425 136 Y N 0.014 119.829 120.300 -0.808 0.000 2.133 136 Y HA -0.274 4.282 4.550 0.010 0.000 0.287 136 Y C 1.697 177.052 175.900 -0.908 0.000 1.134 136 Y CA 1.525 58.890 58.100 -1.225 0.000 1.133 136 Y CB -0.573 37.245 38.460 -1.071 0.000 0.987 136 Y HN 0.072 nan 8.280 nan 0.000 0.502 137 Y N -0.240 119.587 120.300 -0.790 0.000 2.333 137 Y HA -0.193 4.364 4.550 0.012 0.000 0.290 137 Y C 2.757 178.311 175.900 -0.578 0.000 1.144 137 Y CA 1.630 59.273 58.100 -0.761 0.000 1.228 137 Y CB -0.545 37.425 38.460 -0.816 0.000 0.985 137 Y HN 0.092 nan 8.280 nan 0.000 0.542 138 S N -0.684 114.791 115.700 -0.373 0.000 2.368 138 S HA -0.201 4.275 4.470 0.011 0.000 0.224 138 S C 2.252 176.688 174.600 -0.273 0.000 1.029 138 S CA 1.344 59.401 58.200 -0.239 0.000 0.988 138 S CB -0.581 62.528 63.200 -0.151 0.000 0.838 138 S HN 0.639 nan 8.310 nan 0.000 0.462 139 S N 2.250 117.703 115.700 -0.413 0.000 2.442 139 S HA -0.038 4.438 4.470 0.011 0.000 0.236 139 S C 1.553 175.938 174.600 -0.358 0.000 1.007 139 S CA 0.998 58.994 58.200 -0.340 0.000 0.965 139 S CB -0.771 62.154 63.200 -0.459 0.000 0.773 139 S HN 0.732 nan 8.310 nan 0.000 0.504 140 I N -3.551 116.709 120.570 -0.517 0.000 3.976 140 I HA 0.428 4.604 4.170 0.011 0.000 0.337 140 I C -0.441 175.525 176.117 -0.252 0.000 1.359 140 I CA -0.591 60.464 61.300 -0.410 0.000 1.098 140 I CB 0.024 37.666 38.000 -0.596 0.000 1.027 140 I HN -0.141 nan 8.210 nan 0.000 0.394 141 K N 2.474 122.748 120.400 -0.210 0.000 3.162 141 K HA -0.136 4.191 4.320 0.011 0.000 0.268 141 K C -0.195 176.357 176.600 -0.080 0.000 1.062 141 K CA 0.472 56.687 56.287 -0.121 0.000 0.769 141 K CB -1.657 30.790 32.500 -0.088 0.000 1.274 141 K HN 0.586 nan 8.250 nan 0.000 0.478 142 R N -0.939 119.521 120.500 -0.066 0.000 2.599 142 R HA 0.079 4.425 4.340 0.011 0.000 0.451 142 R C -0.030 176.315 176.300 0.075 0.000 0.988 142 R CA -0.312 55.806 56.100 0.029 0.000 1.085 142 R CB 0.899 31.260 30.300 0.101 0.000 1.452 142 R HN 0.184 nan 8.270 nan 0.000 0.596 143 S N -0.179 115.536 115.700 0.025 0.000 2.488 143 S HA 0.362 4.839 4.470 0.011 0.000 0.278 143 S C 1.330 176.029 174.600 0.164 0.000 1.259 143 S CA 1.427 59.684 58.200 0.096 0.000 1.061 143 S CB 0.468 63.681 63.200 0.022 0.000 0.910 143 S HN 0.727 nan 8.310 nan 0.000 0.491 144 G N 3.407 112.390 108.800 0.306 0.000 2.234 144 G HA2 -0.289 3.678 3.960 0.011 0.000 0.235 144 G HA3 -0.289 3.678 3.960 0.011 0.000 0.235 144 G C 0.439 175.323 174.900 -0.027 0.000 0.997 144 G CA 0.365 45.486 45.100 0.034 0.000 0.623 144 G HN 1.649 nan 8.290 nan 0.000 0.514 145 S N -0.187 115.525 115.700 0.020 0.000 2.658 145 S HA 0.303 4.780 4.470 0.011 0.000 0.249 145 S C 1.366 175.926 174.600 -0.066 0.000 1.363 145 S CA 1.033 59.227 58.200 -0.011 0.000 0.964 145 S CB 0.907 64.123 63.200 0.027 0.000 0.973 145 S HN 0.632 nan 8.310 nan 0.000 0.588 146 Q N 0.079 119.850 119.800 -0.048 0.000 2.096 146 Q HA -0.008 4.338 4.340 0.011 0.000 0.197 146 Q C 2.332 178.288 176.000 -0.074 0.000 0.964 146 Q CA 1.074 56.840 55.803 -0.062 0.000 0.838 146 Q CB -0.717 28.002 28.738 -0.032 0.000 0.906 146 Q HN 0.901 nan 8.270 nan 0.000 0.444 147 A N 0.469 123.270 122.820 -0.033 0.000 1.908 147 A HA -0.266 4.061 4.320 0.011 0.000 0.218 147 A C 1.891 179.342 177.584 -0.221 0.000 1.181 147 A CA 1.817 53.855 52.037 0.001 0.000 0.627 147 A CB -1.117 17.986 19.000 0.173 0.000 0.818 147 A HN 0.711 nan 8.150 nan 0.000 0.445 148 H N -0.772 117.878 119.070 -0.700 0.000 2.293 148 H HA -0.111 4.452 4.556 0.012 0.000 0.300 148 H C 1.824 176.803 175.328 -0.582 0.000 1.082 148 H CA 1.281 56.545 56.048 -1.307 0.000 1.308 148 H CB 0.043 29.235 29.762 -0.949 0.000 1.375 148 H HN 0.405 nan 8.280 nan 0.000 0.495 149 E N 0.476 120.433 120.200 -0.405 0.000 2.265 149 E HA -0.143 4.214 4.350 0.011 0.000 0.196 149 E C 1.947 178.433 176.600 -0.191 0.000 0.996 149 E CA 0.828 57.021 56.400 -0.345 0.000 0.832 149 E CB 0.007 29.549 29.700 -0.263 0.000 0.756 149 E HN 0.709 nan 8.360 nan 0.000 0.491 150 E N 0.204 120.320 120.200 -0.139 0.000 2.122 150 E HA -0.097 4.260 4.350 0.011 0.000 0.190 150 E C 2.114 178.696 176.600 -0.031 0.000 0.977 150 E CA 0.304 56.664 56.400 -0.065 0.000 0.820 150 E CB 0.053 29.735 29.700 -0.030 0.000 0.770 150 E HN -0.084 nan 8.360 nan 0.000 0.462 151 R N 1.416 121.903 120.500 -0.022 0.000 2.092 151 R HA -0.071 4.275 4.340 0.011 0.000 0.231 151 R C 2.022 178.342 176.300 0.033 0.000 1.119 151 R CA 1.114 57.254 56.100 0.067 0.000 0.970 151 R CB -0.585 29.837 30.300 0.204 0.000 0.864 151 R HN 0.137 nan 8.270 nan 0.000 0.440 152 L N 0.287 121.498 121.223 -0.020 0.000 2.046 152 L HA -0.207 4.140 4.340 0.011 0.000 0.208 152 L C 2.429 179.268 176.870 -0.052 0.000 1.077 152 L CA 1.273 56.089 54.840 -0.039 0.000 0.747 152 L CB -0.492 41.507 42.059 -0.099 0.000 0.896 152 L HN 0.236 nan 8.230 nan 0.000 0.432 153 Q N -0.224 119.543 119.800 -0.055 0.000 2.084 153 Q HA -0.262 4.085 4.340 0.011 0.000 0.202 153 Q C 2.047 178.034 176.000 -0.021 0.000 0.978 153 Q CA 1.516 57.294 55.803 -0.042 0.000 0.844 153 Q CB -0.315 28.399 28.738 -0.041 0.000 0.898 153 Q HN 0.552 nan 8.270 nan 0.000 0.426 154 E N 0.144 120.342 120.200 -0.004 0.000 2.077 154 E HA -0.140 4.217 4.350 0.011 0.000 0.193 154 E C 2.052 178.662 176.600 0.016 0.000 0.989 154 E CA 1.138 57.549 56.400 0.019 0.000 0.800 154 E CB 0.253 29.981 29.700 0.046 0.000 0.746 154 E HN 0.104 nan 8.360 nan 0.000 0.452 155 V N 1.380 121.282 119.914 -0.021 0.000 2.343 155 V HA -0.251 3.875 4.120 0.011 0.000 0.247 155 V C 2.040 178.078 176.094 -0.093 0.000 1.051 155 V CA 2.094 64.329 62.300 -0.109 0.000 1.036 155 V CB -0.505 31.142 31.823 -0.293 0.000 0.654 155 V HN 0.289 nan 8.190 nan 0.000 0.451 156 E N 0.536 120.695 120.200 -0.069 0.000 2.051 156 E HA -0.201 4.156 4.350 0.011 0.000 0.192 156 E C 2.364 178.960 176.600 -0.008 0.000 0.991 156 E CA 1.319 57.694 56.400 -0.041 0.000 0.799 156 E CB -0.404 29.273 29.700 -0.037 0.000 0.748 156 E HN 0.591 nan 8.360 nan 0.000 0.449 157 A N 1.712 124.531 122.820 -0.001 0.000 1.873 157 A HA -0.322 4.005 4.320 0.011 0.000 0.218 157 A C 2.144 179.746 177.584 0.030 0.000 1.193 157 A CA 2.026 54.071 52.037 0.012 0.000 0.629 157 A CB -0.677 18.330 19.000 0.012 0.000 0.826 157 A HN 0.323 nan 8.150 nan 0.000 0.447 158 E N -0.414 119.815 120.200 0.048 0.000 2.038 158 E HA -0.156 4.201 4.350 0.011 0.000 0.195 158 E C 1.820 178.481 176.600 0.103 0.000 1.000 158 E CA 1.720 58.171 56.400 0.084 0.000 0.803 158 E CB -0.208 29.574 29.700 0.138 0.000 0.750 158 E HN 0.278 nan 8.360 nan 0.000 0.448 159 V N 1.160 121.137 119.914 0.105 0.000 2.490 159 V HA -0.247 3.880 4.120 0.011 0.000 0.250 159 V C 2.387 178.522 176.094 0.068 0.000 1.061 159 V CA 1.627 63.993 62.300 0.110 0.000 1.064 159 V CB -0.738 31.136 31.823 0.086 0.000 0.670 159 V HN 0.470 nan 8.190 nan 0.000 0.461 160 A N 0.628 123.475 122.820 0.045 0.000 1.930 160 A HA -0.150 4.177 4.320 0.011 0.000 0.217 160 A C 2.291 179.895 177.584 0.033 0.000 1.175 160 A CA 2.052 54.108 52.037 0.031 0.000 0.627 160 A CB -0.423 18.588 19.000 0.019 0.000 0.815 160 A HN 0.697 nan 8.150 nan 0.000 0.443 161 S N -2.143 113.580 115.700 0.038 0.000 2.568 161 S HA 0.168 4.645 4.470 0.011 0.000 0.232 161 S C 0.915 175.540 174.600 0.042 0.000 0.975 161 S CA 0.823 59.043 58.200 0.034 0.000 0.949 161 S CB -0.098 63.119 63.200 0.027 0.000 0.829 161 S HN 0.768 nan 8.310 nan 0.000 0.479 162 T N -4.779 109.809 114.554 0.056 0.000 3.074 162 T HA 0.533 4.889 4.350 0.011 0.000 0.258 162 T C 1.545 176.286 174.700 0.070 0.000 0.891 162 T CA 0.695 62.833 62.100 0.064 0.000 0.867 162 T CB 0.086 69.003 68.868 0.082 0.000 1.261 162 T HN 1.178 nan 8.240 nan 0.000 0.537 163 G N 0.552 109.397 108.800 0.075 0.000 2.258 163 G HA2 -0.168 3.799 3.960 0.011 0.000 0.233 163 G HA3 -0.168 3.799 3.960 0.011 0.000 0.233 163 G C 0.238 175.197 174.900 0.097 0.000 1.006 163 G CA 0.669 45.811 45.100 0.071 0.000 0.620 163 G HN 1.034 nan 8.290 nan 0.000 0.511 164 T N -1.109 113.523 114.554 0.129 0.000 2.626 164 T HA 0.768 5.125 4.350 0.011 0.000 0.279 164 T C -0.852 174.034 174.700 0.309 0.000 0.983 164 T CA 0.467 62.668 62.100 0.168 0.000 1.059 164 T CB 1.514 70.409 68.868 0.046 0.000 1.396 164 T HN 1.458 nan 8.240 nan 0.000 0.519 165 Y N -1.038 119.332 120.300 0.118 0.000 2.840 165 Y HA 0.827 5.384 4.550 0.011 0.000 0.324 165 Y C -1.638 174.438 175.900 0.292 0.000 1.378 165 Y CA -1.225 57.011 58.100 0.226 0.000 1.077 165 Y CB 0.834 39.380 38.460 0.143 0.000 1.361 165 Y HN 0.697 nan 8.280 nan 0.000 0.459 166 H N 0.508 119.626 119.070 0.080 0.000 2.690 166 H HA 0.642 5.204 4.556 0.011 0.000 0.368 166 H C -1.076 174.314 175.328 0.103 0.000 1.150 166 H CA -0.993 55.038 56.048 -0.028 0.000 1.174 166 H CB 1.957 31.739 29.762 0.034 0.000 1.684 166 H HN 0.750 nan 8.280 nan 0.000 0.538 167 L N 1.970 123.270 121.223 0.128 0.000 2.379 167 L HA 0.511 4.858 4.340 0.011 0.000 0.269 167 L C 0.655 177.604 176.870 0.130 0.000 1.084 167 L CA -0.720 54.224 54.840 0.174 0.000 0.802 167 L CB 0.848 42.970 42.059 0.106 0.000 1.175 167 L HN 0.402 nan 8.230 nan 0.000 0.448 168 R N 0.643 121.197 120.500 0.089 0.000 2.543 168 R HA 0.086 4.433 4.340 0.011 0.000 0.268 168 R C 0.998 177.293 176.300 -0.010 0.000 1.067 168 R CA -0.537 55.583 56.100 0.034 0.000 1.142 168 R CB 0.961 31.259 30.300 -0.002 0.000 1.110 168 R HN 0.659 nan 8.270 nan 0.000 0.549 169 E N 1.076 121.271 120.200 -0.008 0.000 2.035 169 E HA -0.296 4.061 4.350 0.011 0.000 0.204 169 E C 1.539 178.118 176.600 -0.035 0.000 1.025 169 E CA 2.551 58.938 56.400 -0.021 0.000 0.835 169 E CB -0.021 29.675 29.700 -0.007 0.000 0.764 169 E HN 0.676 nan 8.360 nan 0.000 0.457 170 S N -0.012 115.662 115.700 -0.042 0.000 2.419 170 S HA -0.174 4.302 4.470 0.011 0.000 0.233 170 S C 1.674 176.214 174.600 -0.099 0.000 1.016 170 S CA 1.372 59.556 58.200 -0.026 0.000 0.974 170 S CB -0.309 62.906 63.200 0.024 0.000 0.786 170 S HN 0.361 nan 8.310 nan 0.000 0.492 171 E N 0.664 120.714 120.200 -0.250 0.000 2.112 171 E HA 0.013 4.370 4.350 0.011 0.000 0.190 171 E C 2.003 178.704 176.600 0.169 0.000 0.979 171 E CA 0.858 57.139 56.400 -0.199 0.000 0.814 171 E CB -0.289 29.325 29.700 -0.144 0.000 0.762 171 E HN 0.440 nan 8.360 nan 0.000 0.460 172 L N 1.052 122.288 121.223 0.022 0.000 2.027 172 L HA -0.135 4.212 4.340 0.011 0.000 0.206 172 L C 2.218 179.054 176.870 -0.056 0.000 1.074 172 L CA 1.387 56.178 54.840 -0.080 0.000 0.745 172 L CB -0.384 41.578 42.059 -0.163 0.000 0.898 172 L HN -0.081 nan 8.230 nan 0.000 0.433 173 V N -0.248 119.663 119.914 -0.005 0.000 2.392 173 V HA -0.316 3.811 4.120 0.011 0.000 0.249 173 V C 2.354 178.520 176.094 0.120 0.000 1.059 173 V CA 2.166 64.478 62.300 0.020 0.000 1.051 173 V CB -0.998 30.842 31.823 0.029 0.000 0.658 173 V HN 0.598 nan 8.190 nan 0.000 0.455 174 F N 1.988 121.995 119.950 0.095 0.000 2.163 174 F HA 0.067 4.600 4.527 0.010 0.000 0.297 174 F C 2.158 178.080 175.800 0.204 0.000 1.094 174 F CA 1.608 59.723 58.000 0.192 0.000 1.290 174 F CB -0.859 38.322 39.000 0.302 0.000 1.017 174 F HN 0.105 nan 8.300 nan 0.000 0.483 175 G N 0.031 108.844 108.800 0.023 0.000 2.402 175 G HA2 -0.193 3.774 3.960 0.011 0.000 0.216 175 G HA3 -0.193 3.774 3.960 0.011 0.000 0.216 175 G C 1.830 176.548 174.900 -0.303 0.000 1.162 175 G CA 0.809 45.786 45.100 -0.204 0.000 0.777 175 G HN 0.625 nan 8.290 nan 0.000 0.539 176 A N 0.915 123.599 122.820 -0.226 0.000 1.902 176 A HA -0.030 4.297 4.320 0.011 0.000 0.217 176 A C 2.311 179.854 177.584 -0.068 0.000 1.181 176 A CA 1.998 53.914 52.037 -0.201 0.000 0.623 176 A CB -0.359 18.556 19.000 -0.140 0.000 0.818 176 A HN 0.382 nan 8.150 nan 0.000 0.443 177 K N -0.806 119.596 120.400 0.004 0.000 2.057 177 K HA -0.124 4.203 4.320 0.011 0.000 0.206 177 K C 2.264 178.905 176.600 0.069 0.000 1.050 177 K CA 1.262 57.660 56.287 0.184 0.000 0.935 177 K CB -0.150 32.510 32.500 0.268 0.000 0.715 177 K HN 0.403 nan 8.250 nan 0.000 0.439 178 Q N 0.194 119.855 119.800 -0.231 0.000 2.170 178 Q HA -0.086 4.261 4.340 0.011 0.000 0.203 178 Q C 2.153 177.994 176.000 -0.266 0.000 0.976 178 Q CA 1.393 56.975 55.803 -0.368 0.000 0.858 178 Q CB -0.186 28.209 28.738 -0.571 0.000 0.907 178 Q HN 0.323 nan 8.270 nan 0.000 0.433 179 A N 0.234 122.887 122.820 -0.279 0.000 1.902 179 A HA -0.177 4.150 4.320 0.011 0.000 0.217 179 A C 1.800 179.361 177.584 -0.040 0.000 1.181 179 A CA 1.294 53.106 52.037 -0.376 0.000 0.623 179 A CB -0.937 17.507 19.000 -0.928 0.000 0.818 179 A HN 0.533 nan 8.150 nan 0.000 0.443 180 W N 1.108 122.380 121.300 -0.046 0.000 2.355 180 W HA -0.142 4.524 4.660 0.009 0.000 0.309 180 W C 2.333 178.816 176.519 -0.059 0.000 1.206 180 W CA 1.609 58.996 57.345 0.070 0.000 1.284 180 W CB -0.736 28.760 29.460 0.060 0.000 1.145 180 W HN 0.380 nan 8.180 nan 0.000 0.502 181 R N 0.351 120.810 120.500 -0.068 0.000 2.105 181 R HA -0.191 4.156 4.340 0.011 0.000 0.239 181 R C 1.657 177.796 176.300 -0.268 0.000 1.135 181 R CA 1.900 57.733 56.100 -0.445 0.000 0.967 181 R CB -0.580 29.167 30.300 -0.921 0.000 0.861 181 R HN 0.079 nan 8.270 nan 0.000 0.442 182 N N 0.414 119.009 118.700 -0.175 0.000 2.463 182 N HA 0.019 4.765 4.740 0.011 0.000 0.181 182 N C -0.296 175.167 175.510 -0.079 0.000 1.078 182 N CA 0.700 53.672 53.050 -0.131 0.000 0.902 182 N CB 0.275 38.685 38.487 -0.129 0.000 0.970 182 N HN 0.193 nan 8.380 nan 0.000 0.451 183 A N 2.187 125.005 122.820 -0.004 0.000 2.513 183 A HA 0.152 4.479 4.320 0.011 0.000 0.274 183 A C -1.205 176.351 177.584 -0.047 0.000 1.115 183 A CA -0.789 51.245 52.037 -0.004 0.000 0.792 183 A CB 0.176 19.216 19.000 0.067 0.000 1.053 183 A HN 0.043 nan 8.150 nan 0.000 0.515 184 P HA -0.121 nan 4.420 nan 0.000 0.219 184 P C 1.105 178.348 177.300 -0.096 0.000 1.146 184 P CA 1.166 64.198 63.100 -0.113 0.000 0.808 184 P CB 0.157 31.757 31.700 -0.167 0.000 0.779 185 R N -2.214 118.195 120.500 -0.152 0.000 2.317 185 R HA 0.151 4.498 4.340 0.011 0.000 0.208 185 R C 0.184 176.480 176.300 -0.006 0.000 0.914 185 R CA -0.135 55.895 56.100 -0.118 0.000 1.060 185 R CB -0.361 29.678 30.300 -0.434 0.000 1.015 185 R HN 0.176 nan 8.270 nan 0.000 0.498 186 C N 0.580 119.860 119.300 -0.034 0.000 2.265 186 C HA 0.223 4.689 4.460 0.011 0.000 0.332 186 C C 1.846 176.775 174.990 -0.101 0.000 1.248 186 C CA -0.703 58.312 59.018 -0.006 0.000 1.727 186 C CB 0.579 28.371 27.740 0.085 0.000 2.348 186 C HN 0.291 nan 8.230 nan 0.000 0.519 187 V N 6.136 125.940 119.914 -0.182 0.000 3.461 187 V HA 0.205 4.332 4.120 0.011 0.000 0.267 187 V C 1.721 177.808 176.094 -0.012 0.000 1.186 187 V CA 2.137 64.215 62.300 -0.371 0.000 1.154 187 V CB -0.195 31.432 31.823 -0.325 0.000 0.802 187 V HN 1.073 nan 8.190 nan 0.000 0.474 188 G N -0.628 108.210 108.800 0.064 0.000 3.284 188 G HA2 0.034 4.001 3.960 0.011 0.000 0.236 188 G HA3 0.034 4.001 3.960 0.011 0.000 0.236 188 G C 1.273 176.242 174.900 0.115 0.000 1.158 188 G CA -0.290 44.880 45.100 0.117 0.000 0.774 188 G HN 0.447 nan 8.290 nan 0.000 0.545 189 R N -0.139 120.359 120.500 -0.003 0.000 2.355 189 R HA 0.044 4.390 4.340 0.011 0.000 0.219 189 R C 2.021 178.012 176.300 -0.516 0.000 1.107 189 R CA 0.338 56.189 56.100 -0.414 0.000 1.021 189 R CB -0.221 29.758 30.300 -0.536 0.000 0.852 189 R HN 0.460 nan 8.270 nan 0.000 0.475 190 I N 0.879 121.304 120.570 -0.240 0.000 2.567 190 I HA -0.244 3.933 4.170 0.011 0.000 0.257 190 I C 1.216 177.293 176.117 -0.067 0.000 1.184 190 I CA 1.275 62.586 61.300 0.017 0.000 1.451 190 I CB 0.153 38.223 38.000 0.116 0.000 1.089 190 I HN 0.212 nan 8.210 nan 0.000 0.441 191 Q N 0.451 120.133 119.800 -0.197 0.000 2.360 191 Q HA -0.088 4.258 4.340 0.011 0.000 0.202 191 Q C 1.639 177.183 176.000 -0.760 0.000 0.915 191 Q CA 0.339 55.982 55.803 -0.266 0.000 0.943 191 Q CB -0.229 28.521 28.738 0.020 0.000 1.064 191 Q HN 0.788 nan 8.270 nan 0.000 0.511 192 W N 0.562 121.112 121.300 -1.249 0.000 2.313 192 W HA -0.181 4.488 4.660 0.014 0.000 0.293 192 W C 1.238 177.405 176.519 -0.587 0.000 1.216 192 W CA 1.253 57.686 57.345 -1.521 0.000 1.223 192 W CB -1.382 27.430 29.460 -1.081 0.000 1.138 192 W HN 0.067 nan 8.180 nan 0.000 0.535 193 G N 1.313 109.265 108.800 -1.413 0.000 2.408 193 G HA2 -0.272 3.695 3.960 0.011 0.000 0.217 193 G HA3 -0.272 3.695 3.960 0.011 0.000 0.217 193 G C 1.282 175.901 174.900 -0.469 0.000 1.150 193 G CA 0.701 45.095 45.100 -1.175 0.000 0.776 193 G HN 0.308 nan 8.290 nan 0.000 0.542 194 K N 0.273 120.499 120.400 -0.290 0.000 2.758 194 K HA 0.366 4.693 4.320 0.011 0.000 0.250 194 K C -0.955 175.706 176.600 0.103 0.000 1.268 194 K CA -0.560 55.688 56.287 -0.065 0.000 1.228 194 K CB -0.307 32.188 32.500 -0.007 0.000 1.715 194 K HN 0.141 nan 8.250 nan 0.000 0.334 195 L N 1.953 123.248 121.223 0.121 0.000 2.307 195 L HA 0.324 4.670 4.340 0.011 0.000 0.284 195 L C -0.793 176.080 176.870 0.004 0.000 1.023 195 L CA -0.358 54.603 54.840 0.203 0.000 0.810 195 L CB 1.673 43.955 42.059 0.373 0.000 1.231 195 L HN 0.209 nan 8.230 nan 0.000 0.423 196 Q N 3.491 123.233 119.800 -0.096 0.000 2.377 196 Q HA 0.383 4.730 4.340 0.011 0.000 0.249 196 Q C -1.418 174.212 176.000 -0.616 0.000 1.005 196 Q CA -0.117 55.453 55.803 -0.389 0.000 0.912 196 Q CB 0.896 29.341 28.738 -0.488 0.000 1.223 196 Q HN 0.539 nan 8.270 nan 0.000 0.459 197 V N 6.285 125.898 119.914 -0.500 0.000 2.368 197 V HA 0.302 4.428 4.120 0.011 0.000 0.266 197 V C -0.522 175.270 176.094 -0.504 0.000 1.045 197 V CA -0.389 61.665 62.300 -0.409 0.000 0.899 197 V CB -0.113 31.582 31.823 -0.214 0.000 1.006 197 V HN 0.586 nan 8.190 nan 0.000 0.470 198 F N 3.106 122.933 119.950 -0.204 0.000 2.371 198 F HA 0.357 4.888 4.527 0.006 0.000 0.363 198 F C 0.580 176.211 175.800 -0.281 0.000 1.122 198 F CA -1.037 56.827 58.000 -0.227 0.000 1.129 198 F CB 0.761 39.622 39.000 -0.232 0.000 1.173 198 F HN 0.416 nan 8.300 nan 0.000 0.489 199 D N 2.776 123.133 120.400 -0.071 0.000 2.308 199 D HA 0.476 5.123 4.640 0.011 0.000 0.251 199 D C -0.124 176.001 176.300 -0.292 0.000 1.127 199 D CA 0.090 53.981 54.000 -0.182 0.000 0.876 199 D CB 1.517 42.251 40.800 -0.110 0.000 1.176 199 D HN 0.648 nan 8.370 nan 0.000 0.446 200 A N 4.426 126.950 122.820 -0.492 0.000 2.573 200 A HA 0.153 4.480 4.320 0.011 0.000 0.269 200 A C 1.233 178.542 177.584 -0.459 0.000 0.901 200 A CA -0.404 51.159 52.037 -0.791 0.000 1.066 200 A CB 0.104 18.047 19.000 -1.762 0.000 1.221 200 A HN 0.580 nan 8.150 nan 0.000 0.483 201 R N 0.658 121.012 120.500 -0.244 0.000 2.339 201 R HA -0.069 4.277 4.340 0.011 0.000 0.199 201 R C 0.876 177.141 176.300 -0.059 0.000 1.018 201 R CA 1.221 57.242 56.100 -0.132 0.000 1.036 201 R CB 0.068 30.341 30.300 -0.044 0.000 0.899 201 R HN 0.695 nan 8.270 nan 0.000 0.473 202 D N -0.593 119.796 120.400 -0.017 0.000 2.327 202 D HA -0.078 4.569 4.640 0.011 0.000 0.205 202 D C 0.610 176.987 176.300 0.129 0.000 0.989 202 D CA -0.219 53.824 54.000 0.071 0.000 0.873 202 D CB -0.659 40.202 40.800 0.102 0.000 0.955 202 D HN -0.003 nan 8.370 nan 0.000 0.515 203 C N 2.147 121.535 119.300 0.146 0.000 2.437 203 C HA 0.222 4.689 4.460 0.011 0.000 0.399 203 C C 1.662 176.832 174.990 0.301 0.000 1.478 203 C CA 0.885 60.076 59.018 0.289 0.000 1.538 203 C CB -0.911 27.050 27.740 0.367 0.000 2.506 203 C HN 0.480 nan 8.230 nan 0.000 0.603 204 S N 2.660 118.558 115.700 0.331 0.000 2.780 204 S HA 0.307 4.784 4.470 0.011 0.000 0.248 204 S C 0.015 174.772 174.600 0.262 0.000 1.036 204 S CA 0.254 58.661 58.200 0.345 0.000 1.061 204 S CB -0.180 63.153 63.200 0.222 0.000 1.037 204 S HN 1.288 nan 8.310 nan 0.000 0.584 205 S N -0.204 115.648 115.700 0.253 0.000 2.651 205 S HA 0.847 5.324 4.470 0.011 0.000 0.279 205 S C 0.860 175.541 174.600 0.134 0.000 1.148 205 S CA -0.266 58.022 58.200 0.148 0.000 0.837 205 S CB 1.057 64.330 63.200 0.122 0.000 1.138 205 S HN 0.438 nan 8.310 nan 0.000 0.478 206 A N 0.584 123.457 122.820 0.089 0.000 1.929 206 A HA -0.007 4.320 4.320 0.011 0.000 0.216 206 A C 2.142 179.712 177.584 -0.023 0.000 1.176 206 A CA 1.927 54.007 52.037 0.072 0.000 0.628 206 A CB -1.275 17.825 19.000 0.166 0.000 0.816 206 A HN 0.919 nan 8.150 nan 0.000 0.444 207 Q N 0.322 120.184 119.800 0.104 0.000 2.084 207 Q HA -0.207 4.140 4.340 0.011 0.000 0.202 207 Q C 1.879 177.862 176.000 -0.029 0.000 0.978 207 Q CA 2.343 58.161 55.803 0.026 0.000 0.844 207 Q CB -0.378 28.478 28.738 0.198 0.000 0.898 207 Q HN 0.738 nan 8.270 nan 0.000 0.426 208 E N -0.792 119.444 120.200 0.060 0.000 2.150 208 E HA -0.163 4.193 4.350 0.011 0.000 0.193 208 E C 1.892 178.593 176.600 0.168 0.000 0.985 208 E CA 1.032 57.487 56.400 0.091 0.000 0.814 208 E CB -0.089 29.711 29.700 0.167 0.000 0.752 208 E HN 0.481 nan 8.360 nan 0.000 0.466 209 M N -0.255 119.426 119.600 0.136 0.000 2.149 209 M HA -0.151 4.336 4.480 0.011 0.000 0.261 209 M C 2.053 178.389 176.300 0.061 0.000 1.064 209 M CA 1.344 56.715 55.300 0.117 0.000 1.102 209 M CB -0.253 32.232 32.600 -0.191 0.000 1.369 209 M HN 0.222 nan 8.290 nan 0.000 0.408 210 F N 0.665 120.409 119.950 -0.344 0.000 2.134 210 F HA -0.216 4.319 4.527 0.013 0.000 0.299 210 F C 2.249 177.942 175.800 -0.178 0.000 1.097 210 F CA 1.681 59.427 58.000 -0.423 0.000 1.264 210 F CB -0.177 38.244 39.000 -0.965 0.000 1.001 210 F HN 0.027 nan 8.300 nan 0.000 0.479 211 T N -0.358 114.066 114.554 -0.217 0.000 2.708 211 T HA -0.248 4.109 4.350 0.011 0.000 0.266 211 T C 1.606 176.141 174.700 -0.276 0.000 1.037 211 T CA 1.942 63.873 62.100 -0.283 0.000 1.146 211 T CB -0.811 67.922 68.868 -0.226 0.000 0.865 211 T HN 0.357 nan 8.240 nan 0.000 0.435 212 Y N 1.014 121.264 120.300 -0.083 0.000 2.128 212 Y HA -0.123 4.433 4.550 0.010 0.000 0.284 212 Y C 2.376 178.225 175.900 -0.086 0.000 1.154 212 Y CA 1.026 59.090 58.100 -0.061 0.000 1.149 212 Y CB -0.349 38.165 38.460 0.090 0.000 0.976 212 Y HN 0.154 nan 8.280 nan 0.000 0.505 213 I N -1.427 119.210 120.570 0.112 0.000 2.208 213 I HA -0.384 3.793 4.170 0.011 0.000 0.245 213 I C 2.366 178.403 176.117 -0.133 0.000 1.097 213 I CA 1.059 62.357 61.300 -0.004 0.000 1.363 213 I CB -0.584 37.386 38.000 -0.051 0.000 1.051 213 I HN 0.354 nan 8.210 nan 0.000 0.413 214 C N 0.772 119.864 119.300 -0.347 0.000 2.425 214 C HA -0.136 4.331 4.460 0.011 0.000 0.277 214 C C 2.594 177.483 174.990 -0.169 0.000 1.280 214 C CA 0.980 59.796 59.018 -0.337 0.000 1.744 214 C CB -1.447 25.970 27.740 -0.538 0.000 1.989 214 C HN 0.544 nan 8.230 nan 0.000 0.491 215 N N -0.095 118.500 118.700 -0.174 0.000 2.120 215 N HA -0.130 4.617 4.740 0.011 0.000 0.188 215 N C 1.421 176.851 175.510 -0.133 0.000 1.024 215 N CA 1.444 54.389 53.050 -0.174 0.000 0.852 215 N CB -0.715 37.615 38.487 -0.262 0.000 1.003 215 N HN 0.744 nan 8.380 nan 0.000 0.424 216 H N 0.408 119.363 119.070 -0.192 0.000 2.267 216 H HA 0.023 4.587 4.556 0.013 0.000 0.297 216 H C 1.988 177.339 175.328 0.039 0.000 1.080 216 H CA 1.812 57.806 56.048 -0.090 0.000 1.278 216 H CB -0.139 29.610 29.762 -0.021 0.000 1.365 216 H HN 0.098 nan 8.280 nan 0.000 0.489 217 I N 0.642 121.370 120.570 0.262 0.000 2.151 217 I HA -0.309 3.868 4.170 0.011 0.000 0.243 217 I C 2.522 178.716 176.117 0.128 0.000 1.080 217 I CA 1.570 62.980 61.300 0.182 0.000 1.339 217 I CB -0.363 37.667 38.000 0.049 0.000 1.039 217 I HN 0.336 nan 8.210 nan 0.000 0.409 218 K N -0.079 120.363 120.400 0.070 0.000 2.032 218 K HA -0.257 4.069 4.320 0.011 0.000 0.209 218 K C 2.265 178.919 176.600 0.091 0.000 1.048 218 K CA 2.005 58.323 56.287 0.052 0.000 0.927 218 K CB -0.389 32.118 32.500 0.011 0.000 0.712 218 K HN 0.274 nan 8.250 nan 0.000 0.441 219 Y N 0.946 121.235 120.300 -0.019 0.000 2.184 219 Y HA -0.141 4.412 4.550 0.006 0.000 0.290 219 Y C 2.124 178.061 175.900 0.063 0.000 1.129 219 Y CA 1.280 59.391 58.100 0.018 0.000 1.144 219 Y CB -0.339 38.125 38.460 0.007 0.000 0.995 219 Y HN 0.039 nan 8.280 nan 0.000 0.513 220 A N -0.715 122.292 122.820 0.311 0.000 1.933 220 A HA -0.158 4.168 4.320 0.011 0.000 0.218 220 A C 2.185 179.860 177.584 0.152 0.000 1.175 220 A CA 2.230 54.412 52.037 0.242 0.000 0.628 220 A CB -1.259 17.895 19.000 0.258 0.000 0.814 220 A HN 0.509 nan 8.150 nan 0.000 0.444 221 T N -0.245 114.386 114.554 0.128 0.000 2.777 221 T HA -0.099 4.258 4.350 0.011 0.000 0.266 221 T C 1.148 175.873 174.700 0.042 0.000 1.040 221 T CA 1.168 63.328 62.100 0.101 0.000 1.141 221 T CB -0.410 68.511 68.868 0.089 0.000 0.868 221 T HN 0.643 nan 8.240 nan 0.000 0.444 222 N N 1.100 119.794 118.700 -0.010 0.000 2.701 222 N HA -0.270 4.477 4.740 0.011 0.000 0.250 222 N C -0.157 175.332 175.510 -0.035 0.000 1.046 222 N CA 0.691 53.702 53.050 -0.064 0.000 0.733 222 N CB -1.275 37.134 38.487 -0.130 0.000 0.973 222 N HN 0.526 nan 8.380 nan 0.000 0.541 223 R N -2.974 117.520 120.500 -0.010 0.000 3.770 223 R HA -0.197 4.149 4.340 0.011 0.000 0.305 223 R C 1.252 177.546 176.300 -0.009 0.000 1.184 223 R CA 1.147 57.242 56.100 -0.009 0.000 0.823 223 R CB -1.877 28.411 30.300 -0.020 0.000 1.285 223 R HN 0.913 nan 8.270 nan 0.000 0.499 224 G N -0.346 108.460 108.800 0.009 0.000 2.307 224 G HA2 -0.304 3.662 3.960 0.011 0.000 0.210 224 G HA3 -0.304 3.662 3.960 0.011 0.000 0.210 224 G C -0.086 174.815 174.900 0.002 0.000 1.005 224 G CA -0.005 45.102 45.100 0.012 0.000 0.634 224 G HN 0.333 nan 8.290 nan 0.000 0.496 225 N N 1.726 120.411 118.700 -0.025 0.000 3.188 225 N HA 0.456 5.203 4.740 0.011 0.000 0.279 225 N C 0.436 175.927 175.510 -0.031 0.000 1.213 225 N CA -0.464 52.550 53.050 -0.059 0.000 1.138 225 N CB -0.342 38.103 38.487 -0.070 0.000 1.417 225 N HN 0.209 nan 8.380 nan 0.000 0.526 226 L N 1.743 122.980 121.223 0.023 0.000 2.529 226 L HA 0.074 4.421 4.340 0.011 0.000 0.287 226 L C 0.898 177.906 176.870 0.230 0.000 1.241 226 L CA 0.998 55.932 54.840 0.157 0.000 0.857 226 L CB 0.045 42.292 42.059 0.313 0.000 1.113 226 L HN 0.341 nan 8.230 nan 0.000 0.504 227 R N 1.154 121.807 120.500 0.256 0.000 2.532 227 R HA 0.423 4.770 4.340 0.011 0.000 0.297 227 R C -0.551 175.936 176.300 0.310 0.000 0.984 227 R CA -0.670 55.604 56.100 0.290 0.000 0.884 227 R CB 1.686 32.056 30.300 0.118 0.000 1.182 227 R HN 0.594 nan 8.270 nan 0.000 0.442 228 S N 1.487 117.364 115.700 0.296 0.000 2.558 228 S HA 0.405 4.882 4.470 0.011 0.000 0.288 228 S C -0.186 174.467 174.600 0.088 0.000 1.318 228 S CA 0.000 58.265 58.200 0.108 0.000 1.056 228 S CB 1.035 64.297 63.200 0.104 0.000 0.853 228 S HN 0.709 nan 8.310 nan 0.000 0.505 229 A N 2.481 125.306 122.820 0.007 0.000 2.608 229 A HA 0.789 5.116 4.320 0.011 0.000 0.292 229 A C -1.385 176.239 177.584 0.066 0.000 1.066 229 A CA -0.659 51.334 52.037 -0.074 0.000 0.676 229 A CB 1.124 20.032 19.000 -0.154 0.000 1.277 229 A HN 0.803 nan 8.150 nan 0.000 0.413 230 I N 0.553 121.159 120.570 0.060 0.000 2.644 230 I HA 0.581 4.758 4.170 0.011 0.000 0.291 230 I C -1.254 174.966 176.117 0.172 0.000 1.180 230 I CA -0.101 61.340 61.300 0.234 0.000 1.040 230 I CB 2.331 40.419 38.000 0.146 0.000 1.255 230 I HN 0.605 nan 8.210 nan 0.000 0.422 231 T N 6.574 121.252 114.554 0.206 0.000 2.772 231 T HA 0.419 4.776 4.350 0.011 0.000 0.288 231 T C -0.501 173.985 174.700 -0.358 0.000 0.994 231 T CA -0.337 61.724 62.100 -0.066 0.000 0.951 231 T CB 1.286 70.101 68.868 -0.089 0.000 0.933 231 T HN 0.271 nan 8.240 nan 0.000 0.447 232 V N 5.195 124.846 119.914 -0.439 0.000 2.383 232 V HA 0.469 4.596 4.120 0.011 0.000 0.275 232 V C -0.274 175.477 176.094 -0.572 0.000 1.036 232 V CA -0.700 61.343 62.300 -0.430 0.000 0.889 232 V CB 0.043 31.583 31.823 -0.472 0.000 0.985 232 V HN 0.692 nan 8.190 nan 0.000 0.459 233 F N 4.908 124.765 119.950 -0.155 0.000 2.410 233 F HA 0.536 5.071 4.527 0.013 0.000 0.324 233 F C -1.884 173.761 175.800 -0.257 0.000 1.093 233 F CA -2.540 55.284 58.000 -0.293 0.000 1.028 233 F CB 0.392 39.224 39.000 -0.282 0.000 1.309 233 F HN 0.293 nan 8.300 nan 0.000 0.499 234 P HA -0.015 nan 4.420 nan 0.000 0.264 234 P C -1.097 176.106 177.300 -0.163 0.000 1.183 234 P CA -0.052 62.836 63.100 -0.353 0.000 0.763 234 P CB 0.192 31.489 31.700 -0.671 0.000 0.807 235 Q N 3.178 122.826 119.800 -0.253 0.000 2.417 235 Q HA 0.199 4.546 4.340 0.011 0.000 0.241 235 Q C -0.293 175.556 176.000 -0.252 0.000 1.008 235 Q CA -0.512 54.957 55.803 -0.556 0.000 0.901 235 Q CB 0.547 28.672 28.738 -1.020 0.000 1.259 235 Q HN 0.311 nan 8.270 nan 0.000 0.489 236 R N 0.300 120.656 120.500 -0.241 0.000 2.585 236 R HA 0.277 4.624 4.340 0.011 0.000 0.275 236 R C -0.566 175.669 176.300 -0.108 0.000 1.018 236 R CA 0.502 56.543 56.100 -0.099 0.000 1.072 236 R CB 0.354 30.595 30.300 -0.099 0.000 0.953 236 R HN 0.683 nan 8.270 nan 0.000 0.419 237 A N 4.788 127.589 122.820 -0.031 0.000 2.356 237 A HA 0.558 4.885 4.320 0.011 0.000 0.323 237 A C -2.372 175.208 177.584 -0.006 0.000 1.119 237 A CA -2.062 49.963 52.037 -0.021 0.000 0.790 237 A CB 1.035 20.049 19.000 0.023 0.000 1.273 237 A HN 0.439 nan 8.150 nan 0.000 0.452 238 P HA 0.264 nan 4.420 nan 0.000 0.260 238 P C 1.178 178.485 177.300 0.012 0.000 1.185 238 P CA 2.009 65.113 63.100 0.007 0.000 0.763 238 P CB 0.607 32.317 31.700 0.015 0.000 0.776 239 G N 2.937 111.742 108.800 0.009 0.000 2.855 239 G HA2 -0.337 3.630 3.960 0.011 0.000 0.231 239 G HA3 -0.337 3.630 3.960 0.011 0.000 0.231 239 G C 0.682 175.588 174.900 0.010 0.000 1.242 239 G CA -0.044 45.062 45.100 0.010 0.000 0.789 239 G HN 0.724 nan 8.290 nan 0.000 0.517 240 R N 2.808 123.316 120.500 0.014 0.000 2.679 240 R HA 0.374 4.721 4.340 0.011 0.000 0.268 240 R C 1.121 177.423 176.300 0.004 0.000 1.044 240 R CA 0.694 56.801 56.100 0.012 0.000 1.105 240 R CB -0.160 30.156 30.300 0.028 0.000 0.989 240 R HN 0.596 nan 8.270 nan 0.000 0.447 241 G N 2.688 111.479 108.800 -0.016 0.000 2.544 241 G HA2 0.025 3.992 3.960 0.011 0.000 0.242 241 G HA3 0.025 3.992 3.960 0.011 0.000 0.242 241 G C -0.551 174.331 174.900 -0.030 0.000 1.247 241 G CA -0.505 44.580 45.100 -0.024 0.000 0.840 241 G HN 0.621 nan 8.290 nan 0.000 0.578 242 D N -0.236 120.168 120.400 0.007 0.000 2.357 242 D HA 0.253 4.899 4.640 0.011 0.000 0.242 242 D C -0.179 176.145 176.300 0.040 0.000 1.153 242 D CA 0.303 54.343 54.000 0.067 0.000 0.918 242 D CB 0.723 41.569 40.800 0.075 0.000 1.181 242 D HN 0.103 nan 8.370 nan 0.000 0.435 243 F N 1.203 121.170 119.950 0.029 0.000 2.404 243 F HA 0.358 4.892 4.527 0.012 0.000 0.345 243 F C 0.915 176.731 175.800 0.027 0.000 1.110 243 F CA -0.138 57.866 58.000 0.007 0.000 1.130 243 F CB 0.760 39.758 39.000 -0.003 0.000 1.129 243 F HN -0.196 nan 8.300 nan 0.000 0.500 244 R N 3.821 124.427 120.500 0.177 0.000 2.651 244 R HA 0.519 4.866 4.340 0.011 0.000 0.278 244 R C -1.207 175.226 176.300 0.222 0.000 1.010 244 R CA -0.825 55.400 56.100 0.208 0.000 0.896 244 R CB 2.278 32.741 30.300 0.273 0.000 1.211 244 R HN 0.627 nan 8.270 nan 0.000 0.456 245 I N 1.998 122.686 120.570 0.196 0.000 2.336 245 I HA 0.171 4.348 4.170 0.011 0.000 0.292 245 I C 0.537 176.860 176.117 0.342 0.000 0.991 245 I CA -0.449 60.962 61.300 0.186 0.000 1.227 245 I CB 1.304 39.354 38.000 0.084 0.000 1.366 245 I HN 0.516 nan 8.210 nan 0.000 0.466 246 W N 3.566 124.899 121.300 0.055 0.000 2.418 246 W HA -0.048 4.618 4.660 0.011 0.000 0.292 246 W C 0.985 177.601 176.519 0.161 0.000 1.213 246 W CA 0.092 57.530 57.345 0.155 0.000 1.283 246 W CB -0.736 28.785 29.460 0.102 0.000 1.119 246 W HN 0.419 nan 8.180 nan 0.000 0.542 247 N N 0.051 118.907 118.700 0.259 0.000 2.453 247 N HA -0.000 4.746 4.740 0.011 0.000 0.253 247 N C 1.325 176.894 175.510 0.098 0.000 1.252 247 N CA 0.912 54.039 53.050 0.129 0.000 0.917 247 N CB 0.535 39.041 38.487 0.032 0.000 1.117 247 N HN -0.106 nan 8.380 nan 0.000 0.442 248 S N 0.257 116.002 115.700 0.076 0.000 2.406 248 S HA -0.052 4.425 4.470 0.011 0.000 0.228 248 S C 0.252 174.845 174.600 -0.012 0.000 1.020 248 S CA 0.703 58.936 58.200 0.054 0.000 0.965 248 S CB -0.039 63.210 63.200 0.082 0.000 0.798 248 S HN 0.660 nan 8.310 nan 0.000 0.488 249 Q N -0.677 119.101 119.800 -0.037 0.000 2.416 249 Q HA 0.498 4.845 4.340 0.011 0.000 0.281 249 Q C 0.177 176.096 176.000 -0.136 0.000 1.067 249 Q CA -0.564 55.176 55.803 -0.105 0.000 0.809 249 Q CB 1.904 30.604 28.738 -0.064 0.000 1.418 249 Q HN 0.077 nan 8.270 nan 0.000 0.411 250 L N 0.082 121.199 121.223 -0.176 0.000 2.131 250 L HA -0.019 4.328 4.340 0.011 0.000 0.210 250 L C 0.409 177.149 176.870 -0.216 0.000 1.092 250 L CA 0.948 55.687 54.840 -0.167 0.000 0.759 250 L CB 0.009 41.957 42.059 -0.184 0.000 0.903 250 L HN 0.278 nan 8.230 nan 0.000 0.435 251 V N 0.599 120.315 119.914 -0.330 0.000 2.444 251 V HA 0.500 4.627 4.120 0.011 0.000 0.294 251 V C -0.248 175.355 176.094 -0.818 0.000 1.022 251 V CA -0.666 61.273 62.300 -0.601 0.000 0.850 251 V CB 1.881 33.233 31.823 -0.785 0.000 0.992 251 V HN 0.185 nan 8.190 nan 0.000 0.426 252 R N 2.708 122.822 120.500 -0.643 0.000 2.643 252 R HA 0.469 4.816 4.340 0.011 0.000 0.269 252 R C -1.896 174.251 176.300 -0.256 0.000 1.037 252 R CA -0.835 55.036 56.100 -0.382 0.000 0.894 252 R CB 2.442 32.676 30.300 -0.109 0.000 1.238 252 R HN 0.555 nan 8.270 nan 0.000 0.459 253 Y N 0.433 120.761 120.300 0.046 0.000 2.301 253 Y HA 0.438 4.995 4.550 0.012 0.000 0.325 253 Y C 0.986 176.857 175.900 -0.048 0.000 1.203 253 Y CA -0.536 57.579 58.100 0.026 0.000 1.255 253 Y CB 0.994 39.512 38.460 0.096 0.000 1.232 253 Y HN 0.693 nan 8.280 nan 0.000 0.501 254 A N 1.198 124.064 122.820 0.077 0.000 2.406 254 A HA 0.561 4.888 4.320 0.011 0.000 0.243 254 A C 0.520 177.873 177.584 -0.386 0.000 1.082 254 A CA 0.291 52.204 52.037 -0.207 0.000 0.786 254 A CB -0.290 18.521 19.000 -0.315 0.000 1.029 254 A HN 0.947 nan 8.150 nan 0.000 0.495 255 G N 0.413 108.940 108.800 -0.456 0.000 2.782 255 G HA2 0.538 4.505 3.960 0.011 0.000 0.289 255 G HA3 0.538 4.505 3.960 0.011 0.000 0.289 255 G C -1.083 173.627 174.900 -0.317 0.000 1.463 255 G CA -0.259 44.635 45.100 -0.342 0.000 1.019 255 G HN 0.550 nan 8.290 nan 0.000 0.536 256 Y N 1.655 121.966 120.300 0.018 0.000 2.335 256 Y HA 0.494 5.051 4.550 0.011 0.000 0.339 256 Y C 0.895 176.794 175.900 -0.002 0.000 0.987 256 Y CA -1.152 56.959 58.100 0.017 0.000 1.140 256 Y CB 1.438 39.904 38.460 0.011 0.000 1.173 256 Y HN 0.408 nan 8.280 nan 0.000 0.486 257 R N 2.986 123.573 120.500 0.145 0.000 2.489 257 R HA 0.108 4.455 4.340 0.011 0.000 0.287 257 R C -0.304 176.040 176.300 0.075 0.000 1.053 257 R CA -0.005 56.142 56.100 0.079 0.000 1.036 257 R CB 0.290 30.624 30.300 0.057 0.000 0.966 257 R HN 0.582 nan 8.270 nan 0.000 0.432 258 Q N 2.383 122.212 119.800 0.049 0.000 2.169 258 Q HA 0.114 4.461 4.340 0.011 0.000 0.234 258 Q C 0.671 176.682 176.000 0.017 0.000 0.980 258 Q CA -0.589 55.233 55.803 0.031 0.000 0.941 258 Q CB 0.940 29.694 28.738 0.025 0.000 1.199 258 Q HN 0.541 nan 8.270 nan 0.000 0.496 259 Q N 0.622 120.426 119.800 0.007 0.000 2.079 259 Q HA -0.157 4.190 4.340 0.011 0.000 0.200 259 Q C 1.070 177.072 176.000 0.004 0.000 0.974 259 Q CA 1.956 57.760 55.803 0.002 0.000 0.840 259 Q CB -0.346 28.389 28.738 -0.005 0.000 0.898 259 Q HN 0.742 nan 8.270 nan 0.000 0.430 260 D N -1.408 118.995 120.400 0.004 0.000 2.363 260 D HA 0.109 4.756 4.640 0.011 0.000 0.226 260 D C 1.081 177.385 176.300 0.007 0.000 1.020 260 D CA 0.813 54.816 54.000 0.004 0.000 0.892 260 D CB 0.043 40.845 40.800 0.003 0.000 0.900 260 D HN 0.296 nan 8.370 nan 0.000 0.531 261 G N -0.141 108.665 108.800 0.010 0.000 2.279 261 G HA2 -0.317 3.650 3.960 0.011 0.000 0.223 261 G HA3 -0.317 3.650 3.960 0.011 0.000 0.223 261 G C 0.702 175.610 174.900 0.013 0.000 1.015 261 G CA 0.209 45.317 45.100 0.012 0.000 0.621 261 G HN 0.804 nan 8.290 nan 0.000 0.506 262 S N -0.495 115.213 115.700 0.012 0.000 2.634 262 S HA 0.647 5.124 4.470 0.011 0.000 0.254 262 S C 0.172 174.778 174.600 0.011 0.000 1.299 262 S CA 0.332 58.538 58.200 0.010 0.000 0.974 262 S CB 1.788 64.994 63.200 0.009 0.000 1.001 262 S HN 1.230 nan 8.310 nan 0.000 0.584 263 V N 0.765 120.678 119.914 -0.002 0.000 2.709 263 V HA 0.547 4.674 4.120 0.011 0.000 0.308 263 V C -0.105 175.974 176.094 -0.025 0.000 1.062 263 V CA -0.803 61.492 62.300 -0.010 0.000 0.901 263 V CB 1.692 33.489 31.823 -0.042 0.000 1.003 263 V HN 0.912 nan 8.190 nan 0.000 0.425 264 R N 2.501 123.014 120.500 0.021 0.000 2.294 264 R HA 0.687 5.034 4.340 0.011 0.000 0.319 264 R C 0.576 176.841 176.300 -0.058 0.000 0.984 264 R CA 0.905 57.023 56.100 0.029 0.000 0.861 264 R CB 1.143 31.530 30.300 0.146 0.000 1.104 264 R HN 1.186 nan 8.270 nan 0.000 0.451 265 G N 2.952 111.644 108.800 -0.180 0.000 2.516 265 G HA2 -0.243 3.723 3.960 0.011 0.000 0.220 265 G HA3 -0.243 3.723 3.960 0.011 0.000 0.220 265 G C -1.336 173.204 174.900 -0.600 0.000 1.165 265 G CA -0.070 44.850 45.100 -0.300 0.000 1.013 265 G HN 0.618 nan 8.290 nan 0.000 0.590 266 D N 1.639 121.801 120.400 -0.396 0.000 2.412 266 D HA 0.595 5.241 4.640 0.011 0.000 0.224 266 D C -1.096 175.080 176.300 -0.207 0.000 1.093 266 D CA -2.016 51.739 54.000 -0.408 0.000 0.850 266 D CB 1.581 42.443 40.800 0.103 0.000 1.046 266 D HN -0.024 nan 8.370 nan 0.000 0.507 267 P HA -0.135 nan 4.420 nan 0.000 0.217 267 P C 1.003 178.293 177.300 -0.018 0.000 1.148 267 P CA 1.248 64.292 63.100 -0.092 0.000 0.828 267 P CB 0.272 31.929 31.700 -0.071 0.000 0.783 268 A N -0.309 122.516 122.820 0.009 0.000 1.978 268 A HA -0.164 4.162 4.320 0.011 0.000 0.220 268 A C 1.510 179.132 177.584 0.063 0.000 1.170 268 A CA 1.530 53.606 52.037 0.066 0.000 0.636 268 A CB -0.962 18.100 19.000 0.104 0.000 0.810 268 A HN 0.195 nan 8.150 nan 0.000 0.448 269 N N -0.086 118.636 118.700 0.038 0.000 2.380 269 N HA 0.197 4.943 4.740 0.011 0.000 0.255 269 N C 0.868 176.369 175.510 -0.014 0.000 1.158 269 N CA 0.087 53.152 53.050 0.024 0.000 0.878 269 N CB 0.851 39.355 38.487 0.029 0.000 1.138 269 N HN 0.211 nan 8.380 nan 0.000 0.509 270 V N 0.736 120.645 119.914 -0.009 0.000 2.307 270 V HA -0.219 3.907 4.120 0.011 0.000 0.245 270 V C 2.488 178.579 176.094 -0.005 0.000 1.045 270 V CA 1.769 64.061 62.300 -0.013 0.000 1.024 270 V CB -0.239 31.585 31.823 0.002 0.000 0.651 270 V HN 0.402 nan 8.190 nan 0.000 0.449 271 E N 0.027 120.226 120.200 -0.002 0.000 2.031 271 E HA -0.269 4.088 4.350 0.011 0.000 0.193 271 E C 2.141 178.668 176.600 -0.121 0.000 0.994 271 E CA 1.829 58.204 56.400 -0.041 0.000 0.800 271 E CB -0.243 29.457 29.700 -0.000 0.000 0.752 271 E HN 0.451 nan 8.360 nan 0.000 0.447 272 I N 0.947 121.451 120.570 -0.109 0.000 2.361 272 I HA -0.216 3.961 4.170 0.011 0.000 0.251 272 I C 2.053 178.123 176.117 -0.080 0.000 1.133 272 I CA 1.567 62.777 61.300 -0.150 0.000 1.413 272 I CB -0.371 37.591 38.000 -0.063 0.000 1.073 272 I HN 0.137 nan 8.210 nan 0.000 0.424 273 T N 0.397 114.933 114.554 -0.030 0.000 2.788 273 T HA -0.161 4.196 4.350 0.011 0.000 0.268 273 T C 1.693 176.470 174.700 0.128 0.000 1.044 273 T CA 1.684 63.816 62.100 0.054 0.000 1.139 273 T CB -0.253 68.637 68.868 0.038 0.000 0.867 273 T HN 0.500 nan 8.240 nan 0.000 0.454 274 E N 0.760 120.996 120.200 0.061 0.000 2.150 274 E HA 0.001 4.358 4.350 0.011 0.000 0.193 274 E C 2.161 178.798 176.600 0.061 0.000 0.985 274 E CA 0.677 57.117 56.400 0.068 0.000 0.814 274 E CB -0.218 29.496 29.700 0.023 0.000 0.752 274 E HN 0.427 nan 8.360 nan 0.000 0.466 275 L N 0.295 121.514 121.223 -0.006 0.000 2.109 275 L HA -0.147 4.200 4.340 0.011 0.000 0.207 275 L C 2.470 179.436 176.870 0.160 0.000 1.086 275 L CA 0.512 55.383 54.840 0.050 0.000 0.760 275 L CB -0.266 41.709 42.059 -0.141 0.000 0.910 275 L HN 0.287 nan 8.230 nan 0.000 0.437 276 C N -0.122 119.234 119.300 0.093 0.000 2.435 276 C HA -0.113 4.354 4.460 0.011 0.000 0.279 276 C C 2.688 177.861 174.990 0.304 0.000 1.321 276 C CA 0.493 59.583 59.018 0.121 0.000 1.752 276 C CB -0.570 27.168 27.740 -0.004 0.000 1.959 276 C HN 0.417 nan 8.230 nan 0.000 0.500 277 I N 0.223 120.975 120.570 0.302 0.000 2.235 277 I HA -0.192 3.985 4.170 0.011 0.000 0.241 277 I C 2.522 178.720 176.117 0.134 0.000 1.085 277 I CA 1.290 62.731 61.300 0.236 0.000 1.378 277 I CB -0.698 37.410 38.000 0.181 0.000 1.076 277 I HN 0.358 nan 8.210 nan 0.000 0.415 278 Q N 0.118 119.984 119.800 0.110 0.000 2.376 278 Q HA -0.200 4.147 4.340 0.011 0.000 0.211 278 Q C 1.032 176.974 176.000 -0.098 0.000 0.986 278 Q CA 1.000 56.809 55.803 0.010 0.000 0.886 278 Q CB -0.158 28.585 28.738 0.009 0.000 0.927 278 Q HN 0.623 nan 8.270 nan 0.000 0.457 279 H N -1.639 117.437 119.070 0.010 0.000 2.487 279 H HA 0.201 4.764 4.556 0.012 0.000 0.290 279 H C 0.921 176.240 175.328 -0.015 0.000 1.081 279 H CA 0.556 56.587 56.048 -0.029 0.000 1.116 279 H CB 1.077 30.789 29.762 -0.084 0.000 1.560 279 H HN 0.439 nan 8.280 nan 0.000 0.548 280 G N 0.998 109.848 108.800 0.083 0.000 2.175 280 G HA2 -0.254 3.713 3.960 0.011 0.000 0.244 280 G HA3 -0.254 3.713 3.960 0.011 0.000 0.244 280 G C -0.036 174.938 174.900 0.123 0.000 0.982 280 G CA 0.062 45.197 45.100 0.058 0.000 0.641 280 G HN 0.411 nan 8.290 nan 0.000 0.527 281 W N 2.369 123.659 121.300 -0.017 0.000 2.238 281 W HA 0.634 5.301 4.660 0.012 0.000 0.321 281 W C 0.275 176.791 176.519 -0.005 0.000 1.293 281 W CA 0.209 57.544 57.345 -0.017 0.000 1.204 281 W CB 0.786 30.247 29.460 0.001 0.000 1.167 281 W HN 0.021 nan 8.180 nan 0.000 0.553 282 T N 9.790 124.004 114.554 -0.567 0.000 2.782 282 T HA 0.165 4.522 4.350 0.011 0.000 0.298 282 T C -2.035 171.878 174.700 -1.313 0.000 0.944 282 T CA -0.875 60.839 62.100 -0.644 0.000 1.001 282 T CB 0.206 68.857 68.868 -0.361 0.000 0.932 282 T HN 0.241 nan 8.240 nan 0.000 0.524 283 P HA 0.246 nan 4.420 nan 0.000 0.272 283 P C 0.424 177.278 177.300 -0.744 0.000 1.223 283 P CA -0.206 62.101 63.100 -1.322 0.000 0.784 283 P CB 0.958 32.338 31.700 -0.532 0.000 0.923 284 G N 1.068 109.599 108.800 -0.448 0.000 2.695 284 G HA2 0.321 4.288 3.960 0.011 0.000 0.213 284 G HA3 0.321 4.288 3.960 0.011 0.000 0.213 284 G C 0.010 174.614 174.900 -0.494 0.000 1.406 284 G CA -0.667 44.290 45.100 -0.238 0.000 1.049 284 G HN 0.780 nan 8.290 nan 0.000 0.573 285 N N -1.538 117.003 118.700 -0.264 0.000 2.423 285 N HA 0.246 4.993 4.740 0.011 0.000 0.262 285 N C 0.342 175.866 175.510 0.024 0.000 1.467 285 N CA -0.421 52.420 53.050 -0.348 0.000 0.847 285 N CB 0.657 38.968 38.487 -0.294 0.000 1.394 285 N HN 0.670 nan 8.380 nan 0.000 0.495 286 G N 0.438 109.368 108.800 0.216 0.000 2.535 286 G HA2 0.228 4.195 3.960 0.011 0.000 0.303 286 G HA3 0.228 4.195 3.960 0.011 0.000 0.303 286 G C 0.217 175.215 174.900 0.163 0.000 1.237 286 G CA -0.699 44.510 45.100 0.182 0.000 0.986 286 G HN 0.191 nan 8.290 nan 0.000 0.494 287 R N -1.371 119.143 120.500 0.022 0.000 2.280 287 R HA 0.205 4.552 4.340 0.011 0.000 0.195 287 R C -0.127 175.665 176.300 -0.846 0.000 0.935 287 R CA 0.320 56.246 56.100 -0.290 0.000 1.033 287 R CB 0.037 30.181 30.300 -0.260 0.000 0.964 287 R HN 0.388 nan 8.270 nan 0.000 0.489 288 F N 0.656 120.512 119.950 -0.157 0.000 2.576 288 F HA 0.280 4.813 4.527 0.011 0.000 0.365 288 F C -1.000 174.672 175.800 -0.213 0.000 1.506 288 F CA -1.113 56.508 58.000 -0.633 0.000 1.113 288 F CB 0.775 39.255 39.000 -0.868 0.000 1.293 288 F HN -0.255 nan 8.300 nan 0.000 0.540 289 D N 1.784 122.287 120.400 0.172 0.000 2.325 289 D HA 0.179 4.826 4.640 0.011 0.000 0.251 289 D C 0.265 176.797 176.300 0.387 0.000 1.196 289 D CA 0.113 54.311 54.000 0.331 0.000 0.866 289 D CB 2.243 43.312 40.800 0.448 0.000 1.101 289 D HN -0.055 nan 8.370 nan 0.000 0.476 290 V N 3.905 124.027 119.914 0.348 0.000 2.485 290 V HA -0.026 4.101 4.120 0.011 0.000 0.287 290 V C 1.076 177.180 176.094 0.016 0.000 1.022 290 V CA -0.195 62.207 62.300 0.170 0.000 1.067 290 V CB 0.099 31.976 31.823 0.090 0.000 0.967 290 V HN 0.340 nan 8.190 nan 0.000 0.479 291 L N 8.300 129.442 121.223 -0.134 0.000 2.464 291 L HA 0.322 4.669 4.340 0.011 0.000 0.264 291 L C -1.644 174.972 176.870 -0.423 0.000 1.199 291 L CA -1.265 53.341 54.840 -0.390 0.000 0.818 291 L CB 0.696 42.562 42.059 -0.321 0.000 1.102 291 L HN 0.487 nan 8.230 nan 0.000 0.473 292 P HA 0.284 nan 4.420 nan 0.000 0.280 292 P C -1.222 175.905 177.300 -0.289 0.000 1.272 292 P CA -0.561 62.253 63.100 -0.477 0.000 0.819 292 P CB 1.119 32.358 31.700 -0.768 0.000 1.122 293 L N 0.818 121.969 121.223 -0.120 0.000 2.325 293 L HA 0.427 4.774 4.340 0.011 0.000 0.279 293 L C 0.411 177.258 176.870 -0.038 0.000 1.054 293 L CA -0.779 54.043 54.840 -0.030 0.000 0.804 293 L CB 0.796 42.916 42.059 0.101 0.000 1.200 293 L HN 0.197 nan 8.230 nan 0.000 0.436 294 L N 5.008 126.195 121.223 -0.060 0.000 2.313 294 L HA 0.454 4.801 4.340 0.011 0.000 0.273 294 L C -0.632 176.142 176.870 -0.161 0.000 1.028 294 L CA -0.261 54.459 54.840 -0.199 0.000 0.871 294 L CB 0.892 42.768 42.059 -0.305 0.000 1.242 294 L HN 0.457 nan 8.230 nan 0.000 0.434 295 L N 3.579 124.754 121.223 -0.081 0.000 2.325 295 L HA 0.507 4.854 4.340 0.011 0.000 0.279 295 L C -0.167 176.616 176.870 -0.145 0.000 1.054 295 L CA -0.338 54.469 54.840 -0.056 0.000 0.804 295 L CB 1.613 43.673 42.059 0.002 0.000 1.200 295 L HN 0.539 nan 8.230 nan 0.000 0.436 296 Q N 2.365 122.100 119.800 -0.109 0.000 2.290 296 Q HA 0.658 5.005 4.340 0.011 0.000 0.269 296 Q C -1.278 174.641 176.000 -0.136 0.000 1.016 296 Q CA -0.559 55.174 55.803 -0.117 0.000 0.754 296 Q CB 2.094 30.818 28.738 -0.023 0.000 1.247 296 Q HN 0.788 nan 8.270 nan 0.000 0.451 297 A N 4.804 127.498 122.820 -0.209 0.000 2.279 297 A HA 0.672 4.999 4.320 0.011 0.000 0.303 297 A C -2.420 174.898 177.584 -0.444 0.000 1.108 297 A CA -1.680 50.081 52.037 -0.460 0.000 0.830 297 A CB 0.177 19.007 19.000 -0.283 0.000 1.106 297 A HN 0.638 nan 8.150 nan 0.000 0.493 298 P HA -0.033 nan 4.420 nan 0.000 0.257 298 P C -0.423 176.775 177.300 -0.171 0.000 1.162 298 P CA 1.085 63.970 63.100 -0.358 0.000 0.762 298 P CB 0.081 31.570 31.700 -0.352 0.000 0.753 299 D N 0.103 120.448 120.400 -0.091 0.000 3.077 299 D HA -0.196 4.451 4.640 0.011 0.000 0.217 299 D C -0.126 176.156 176.300 -0.031 0.000 1.162 299 D CA 1.336 55.313 54.000 -0.039 0.000 0.943 299 D CB -0.648 40.134 40.800 -0.031 0.000 1.122 299 D HN 0.566 nan 8.370 nan 0.000 0.413 300 E N -0.352 119.817 120.200 -0.053 0.000 2.221 300 E HA 0.648 5.004 4.350 0.011 0.000 0.268 300 E C 0.037 176.615 176.600 -0.036 0.000 0.933 300 E CA -0.666 55.708 56.400 -0.043 0.000 0.809 300 E CB 1.619 31.281 29.700 -0.062 0.000 1.190 300 E HN 0.172 nan 8.360 nan 0.000 0.406 301 A N 2.937 125.739 122.820 -0.030 0.000 2.406 301 A HA 0.305 4.632 4.320 0.011 0.000 0.243 301 A C -2.090 175.400 177.584 -0.156 0.000 1.082 301 A CA -1.015 50.998 52.037 -0.041 0.000 0.786 301 A CB -0.328 18.671 19.000 -0.001 0.000 1.029 301 A HN 0.375 nan 8.150 nan 0.000 0.495 302 P HA 0.191 nan 4.420 nan 0.000 0.271 302 P C -0.690 176.403 177.300 -0.346 0.000 1.216 302 P CA 0.126 62.899 63.100 -0.544 0.000 0.776 302 P CB 0.757 31.666 31.700 -1.317 0.000 0.881 303 E N 1.124 121.189 120.200 -0.225 0.000 2.214 303 E HA 0.379 4.736 4.350 0.011 0.000 0.274 303 E C -0.703 175.703 176.600 -0.324 0.000 0.977 303 E CA -1.020 55.236 56.400 -0.241 0.000 0.827 303 E CB 1.154 30.762 29.700 -0.153 0.000 1.130 303 E HN 0.291 nan 8.360 nan 0.000 0.394 304 L N 3.723 124.659 121.223 -0.477 0.000 2.257 304 L HA 0.372 4.719 4.340 0.011 0.000 0.290 304 L C -1.614 174.853 176.870 -0.673 0.000 1.044 304 L CA 0.132 54.724 54.840 -0.412 0.000 0.810 304 L CB -0.050 41.863 42.059 -0.244 0.000 1.193 304 L HN 0.377 nan 8.230 nan 0.000 0.425 305 F N 4.342 124.105 119.950 -0.311 0.000 2.493 305 F HA 0.508 5.043 4.527 0.013 0.000 0.329 305 F C -0.027 175.548 175.800 -0.375 0.000 1.126 305 F CA -0.883 56.808 58.000 -0.514 0.000 0.937 305 F CB 1.782 40.206 39.000 -0.959 0.000 1.146 305 F HN 0.026 nan 8.300 nan 0.000 0.442 306 V N 4.825 124.641 119.914 -0.164 0.000 2.465 306 V HA 0.261 4.387 4.120 0.011 0.000 0.279 306 V C 0.194 176.355 176.094 0.112 0.000 1.045 306 V CA -0.772 61.511 62.300 -0.028 0.000 0.938 306 V CB 1.377 33.222 31.823 0.036 0.000 0.986 306 V HN 0.534 nan 8.190 nan 0.000 0.467 307 L N 7.266 128.593 121.223 0.173 0.000 2.367 307 L HA 0.287 4.634 4.340 0.011 0.000 0.275 307 L C -2.121 174.862 176.870 0.187 0.000 1.129 307 L CA -1.474 53.522 54.840 0.260 0.000 0.839 307 L CB 0.633 42.775 42.059 0.138 0.000 1.133 307 L HN 0.443 nan 8.230 nan 0.000 0.453 308 P HA 0.070 nan 4.420 nan 0.000 0.267 308 P C -2.021 175.337 177.300 0.097 0.000 1.209 308 P CA -0.939 62.243 63.100 0.137 0.000 0.763 308 P CB 0.428 32.204 31.700 0.127 0.000 0.816 309 P HA -0.249 nan 4.420 nan 0.000 0.217 309 P C 1.402 178.738 177.300 0.059 0.000 1.151 309 P CA 1.395 64.541 63.100 0.076 0.000 0.849 309 P CB -0.194 31.552 31.700 0.077 0.000 0.787 310 E N -0.037 120.195 120.200 0.053 0.000 2.333 310 E HA -0.154 4.202 4.350 0.011 0.000 0.198 310 E C 1.674 178.295 176.600 0.034 0.000 1.007 310 E CA 1.105 57.529 56.400 0.039 0.000 0.845 310 E CB -1.055 28.665 29.700 0.034 0.000 0.766 310 E HN 0.328 nan 8.360 nan 0.000 0.507 311 L N 0.799 122.044 121.223 0.038 0.000 2.307 311 L HA 0.090 4.437 4.340 0.011 0.000 0.211 311 L C 0.900 177.789 176.870 0.032 0.000 1.099 311 L CA 0.073 54.930 54.840 0.028 0.000 0.816 311 L CB 0.355 42.423 42.059 0.016 0.000 0.952 311 L HN -0.108 nan 8.230 nan 0.000 0.455 312 V N 2.655 122.591 119.914 0.037 0.000 2.313 312 V HA 0.083 4.210 4.120 0.011 0.000 0.252 312 V C 0.159 176.287 176.094 0.057 0.000 1.112 312 V CA -0.407 61.915 62.300 0.036 0.000 0.984 312 V CB 0.651 32.488 31.823 0.023 0.000 1.157 312 V HN 0.076 nan 8.190 nan 0.000 0.493 313 L N 5.603 126.865 121.223 0.066 0.000 2.410 313 L HA 0.355 4.702 4.340 0.011 0.000 0.273 313 L C 0.255 177.170 176.870 0.076 0.000 1.152 313 L CA 0.868 55.742 54.840 0.057 0.000 0.855 313 L CB 0.305 42.395 42.059 0.052 0.000 1.129 313 L HN 0.642 nan 8.230 nan 0.000 0.463 314 E N 3.353 123.573 120.200 0.034 0.000 2.312 314 E HA 0.569 4.926 4.350 0.011 0.000 0.267 314 E C -1.461 175.087 176.600 -0.087 0.000 0.894 314 E CA -1.014 55.399 56.400 0.022 0.000 0.773 314 E CB 2.428 32.168 29.700 0.067 0.000 1.241 314 E HN 0.364 nan 8.360 nan 0.000 0.432 315 V N 2.806 122.624 119.914 -0.160 0.000 2.378 315 V HA 0.316 4.443 4.120 0.011 0.000 0.288 315 V C -2.439 173.563 176.094 -0.154 0.000 1.016 315 V CA -2.049 60.088 62.300 -0.272 0.000 0.840 315 V CB 1.234 32.640 31.823 -0.694 0.000 0.994 315 V HN 0.525 nan 8.190 nan 0.000 0.431 316 P HA 0.344 nan 4.420 nan 0.000 0.281 316 P C -0.626 176.656 177.300 -0.030 0.000 1.252 316 P CA -0.184 62.869 63.100 -0.078 0.000 0.778 316 P CB 0.647 32.311 31.700 -0.060 0.000 0.895 317 L N 3.877 125.120 121.223 0.034 0.000 2.292 317 L HA 0.466 4.813 4.340 0.011 0.000 0.284 317 L C 0.967 177.959 176.870 0.202 0.000 1.065 317 L CA -0.115 54.801 54.840 0.128 0.000 0.806 317 L CB 0.502 42.704 42.059 0.238 0.000 1.175 317 L HN 0.473 nan 8.230 nan 0.000 0.431 318 E N 1.789 122.069 120.200 0.133 0.000 2.383 318 E HA 0.357 4.714 4.350 0.011 0.000 0.275 318 E C -1.338 175.242 176.600 -0.033 0.000 0.918 318 E CA -0.944 55.542 56.400 0.143 0.000 0.764 318 E CB 2.063 31.837 29.700 0.123 0.000 1.252 318 E HN 0.475 nan 8.360 nan 0.000 0.449 319 H N 2.501 121.404 119.070 -0.279 0.000 2.481 319 H HA 0.210 4.773 4.556 0.012 0.000 0.339 319 H C -1.632 173.427 175.328 -0.448 0.000 1.131 319 H CA -2.098 53.657 56.048 -0.488 0.000 1.301 319 H CB 1.841 31.217 29.762 -0.644 0.000 1.476 319 H HN 0.457 nan 8.280 nan 0.000 0.529 320 P HA -0.099 nan 4.420 nan 0.000 0.220 320 P C 0.839 177.977 177.300 -0.270 0.000 1.148 320 P CA 1.607 64.218 63.100 -0.815 0.000 0.803 320 P CB 0.466 31.610 31.700 -0.926 0.000 0.782 321 T N -5.032 109.541 114.554 0.032 0.000 2.992 321 T HA 0.206 4.563 4.350 0.011 0.000 0.255 321 T C 0.776 175.420 174.700 -0.094 0.000 0.938 321 T CA -0.222 61.876 62.100 -0.004 0.000 0.895 321 T CB -0.539 68.336 68.868 0.012 0.000 1.221 321 T HN -0.062 nan 8.240 nan 0.000 0.512 322 L N 2.769 123.850 121.223 -0.237 0.000 2.375 322 L HA 0.390 4.736 4.340 0.011 0.000 0.276 322 L C 1.195 177.670 176.870 -0.658 0.000 1.162 322 L CA -0.286 54.109 54.840 -0.742 0.000 0.991 322 L CB 0.278 41.473 42.059 -1.440 0.000 1.315 322 L HN 0.268 nan 8.230 nan 0.000 0.431 323 E N 2.552 122.559 120.200 -0.322 0.000 2.273 323 E HA -0.217 4.140 4.350 0.011 0.000 0.198 323 E C 1.450 178.021 176.600 -0.049 0.000 1.002 323 E CA 1.505 57.832 56.400 -0.121 0.000 0.828 323 E CB 0.050 29.750 29.700 0.001 0.000 0.747 323 E HN 0.804 nan 8.360 nan 0.000 0.491 324 W N -0.637 120.716 121.300 0.088 0.000 2.905 324 W HA 0.074 4.741 4.660 0.012 0.000 0.251 324 W C 1.372 177.956 176.519 0.109 0.000 1.305 324 W CA -0.366 57.023 57.345 0.074 0.000 1.465 324 W CB -0.770 28.710 29.460 0.034 0.000 1.122 324 W HN -0.058 nan 8.180 nan 0.000 0.659 325 F N 2.933 122.703 119.950 -0.301 0.000 2.216 325 F HA -0.055 4.479 4.527 0.011 0.000 0.300 325 F C 2.616 178.446 175.800 0.050 0.000 1.085 325 F CA 2.549 60.478 58.000 -0.118 0.000 1.326 325 F CB -0.296 38.482 39.000 -0.369 0.000 1.027 325 F HN -0.089 nan 8.300 nan 0.000 0.497 326 A N 0.005 122.981 122.820 0.259 0.000 2.019 326 A HA -0.050 4.277 4.320 0.011 0.000 0.219 326 A C 2.213 179.870 177.584 0.122 0.000 1.164 326 A CA 1.329 53.478 52.037 0.187 0.000 0.644 326 A CB -1.251 17.823 19.000 0.123 0.000 0.805 326 A HN 0.405 nan 8.150 nan 0.000 0.449 327 A N -1.022 121.879 122.820 0.135 0.000 2.209 327 A HA 0.211 4.537 4.320 0.011 0.000 0.212 327 A C 1.653 179.278 177.584 0.068 0.000 1.158 327 A CA 0.880 52.980 52.037 0.105 0.000 0.742 327 A CB -0.350 18.731 19.000 0.135 0.000 0.790 327 A HN 0.358 nan 8.150 nan 0.000 0.472 328 L N -1.035 120.207 121.223 0.032 0.000 2.376 328 L HA 0.137 4.484 4.340 0.011 0.000 0.219 328 L C 1.892 178.765 176.870 0.005 0.000 1.133 328 L CA 1.192 56.017 54.840 -0.026 0.000 0.816 328 L CB -0.904 41.035 42.059 -0.201 0.000 0.933 328 L HN 0.600 nan 8.230 nan 0.000 0.449 329 G N -0.452 108.352 108.800 0.006 0.000 2.160 329 G HA2 -0.284 3.683 3.960 0.011 0.000 0.251 329 G HA3 -0.284 3.683 3.960 0.011 0.000 0.251 329 G C 0.326 175.154 174.900 -0.120 0.000 1.008 329 G CA 0.216 45.305 45.100 -0.018 0.000 0.724 329 G HN 0.289 nan 8.290 nan 0.000 0.514 330 L N 0.074 121.235 121.223 -0.102 0.000 2.395 330 L HA 0.707 5.054 4.340 0.011 0.000 0.269 330 L C 1.117 177.795 176.870 -0.320 0.000 1.133 330 L CA -0.494 54.222 54.840 -0.207 0.000 0.812 330 L CB 0.851 42.926 42.059 0.027 0.000 1.125 330 L HN 0.554 nan 8.230 nan 0.000 0.452 331 R N 2.078 122.207 120.500 -0.618 0.000 2.734 331 R HA 0.522 4.869 4.340 0.011 0.000 0.271 331 R C -2.128 174.134 176.300 -0.063 0.000 1.021 331 R CA -0.978 54.911 56.100 -0.352 0.000 0.893 331 R CB 1.999 32.011 30.300 -0.481 0.000 1.244 331 R HN 0.640 nan 8.270 nan 0.000 0.464 332 W N 2.163 123.428 121.300 -0.057 0.000 3.167 332 W HA 0.338 5.005 4.660 0.011 0.000 0.324 332 W C -1.203 175.331 176.519 0.024 0.000 1.230 332 W CA -0.993 56.358 57.345 0.010 0.000 1.184 332 W CB 1.943 31.337 29.460 -0.109 0.000 1.414 332 W HN 0.691 nan 8.180 nan 0.000 0.551 333 Y N 1.213 121.359 120.300 -0.256 0.000 2.326 333 Y HA 0.521 5.077 4.550 0.011 0.000 0.333 333 Y C 0.873 177.005 175.900 0.386 0.000 1.240 333 Y CA 0.092 58.191 58.100 -0.002 0.000 1.365 333 Y CB 0.137 38.492 38.460 -0.176 0.000 1.289 333 Y HN 0.353 nan 8.280 nan 0.000 0.548 334 A N 2.016 125.114 122.820 0.464 0.000 2.016 334 A HA 0.074 4.401 4.320 0.011 0.000 0.217 334 A C 0.498 178.456 177.584 0.624 0.000 1.162 334 A CA 0.340 52.719 52.037 0.570 0.000 0.662 334 A CB -0.285 18.894 19.000 0.297 0.000 0.812 334 A HN 0.675 nan 8.150 nan 0.000 0.450 335 L N 2.036 123.559 121.223 0.500 0.000 2.262 335 L HA 0.408 4.754 4.340 0.011 0.000 0.288 335 L C -2.528 174.482 176.870 0.234 0.000 1.035 335 L CA -2.176 52.850 54.840 0.309 0.000 0.820 335 L CB 1.562 43.739 42.059 0.196 0.000 1.204 335 L HN -0.011 nan 8.230 nan 0.000 0.424 336 P HA 0.312 nan 4.420 nan 0.000 0.292 336 P C -1.363 175.842 177.300 -0.158 0.000 1.326 336 P CA -0.376 62.605 63.100 -0.198 0.000 0.787 336 P CB 1.458 32.669 31.700 -0.815 0.000 0.903 337 A N 4.624 127.352 122.820 -0.153 0.000 2.763 337 A HA 0.358 4.685 4.320 0.011 0.000 0.325 337 A C -0.054 177.282 177.584 -0.412 0.000 1.209 337 A CA -0.631 51.232 52.037 -0.290 0.000 0.764 337 A CB 0.377 19.233 19.000 -0.240 0.000 1.120 337 A HN 0.302 nan 8.150 nan 0.000 0.463 338 V N 2.288 121.806 119.914 -0.660 0.000 2.617 338 V HA 0.110 4.236 4.120 0.011 0.000 0.304 338 V C 1.263 176.975 176.094 -0.637 0.000 1.040 338 V CA 1.620 63.516 62.300 -0.672 0.000 1.149 338 V CB 0.859 32.093 31.823 -0.982 0.000 0.914 338 V HN 1.069 nan 8.190 nan 0.000 0.487 339 S N 1.355 116.877 115.700 -0.296 0.000 2.847 339 S HA 0.082 4.558 4.470 0.011 0.000 0.254 339 S C 0.677 175.261 174.600 -0.027 0.000 1.039 339 S CA 0.020 58.125 58.200 -0.160 0.000 1.113 339 S CB -0.394 62.741 63.200 -0.108 0.000 1.092 339 S HN 0.929 nan 8.310 nan 0.000 0.620 340 N N 0.548 119.242 118.700 -0.010 0.000 2.204 340 N HA 0.312 5.059 4.740 0.011 0.000 0.219 340 N C -0.014 175.548 175.510 0.087 0.000 1.151 340 N CA -0.533 52.546 53.050 0.047 0.000 0.867 340 N CB 0.166 38.679 38.487 0.043 0.000 1.043 340 N HN 0.247 nan 8.380 nan 0.000 0.516 341 M N 1.581 121.248 119.600 0.112 0.000 2.277 341 M HA 0.278 4.765 4.480 0.011 0.000 0.350 341 M C -0.598 175.841 176.300 0.231 0.000 1.180 341 M CA -0.745 54.668 55.300 0.188 0.000 1.103 341 M CB 2.538 35.284 32.600 0.244 0.000 1.577 341 M HN 0.178 nan 8.290 nan 0.000 0.459 342 L N 4.484 125.825 121.223 0.197 0.000 2.264 342 L HA 0.414 4.760 4.340 0.011 0.000 0.289 342 L C -1.084 175.896 176.870 0.183 0.000 1.044 342 L CA -0.840 54.103 54.840 0.173 0.000 0.807 342 L CB 0.795 42.910 42.059 0.093 0.000 1.192 342 L HN 0.605 nan 8.230 nan 0.000 0.425 343 L N 5.642 126.983 121.223 0.196 0.000 2.261 343 L HA 0.370 4.717 4.340 0.011 0.000 0.289 343 L C -0.237 176.662 176.870 0.048 0.000 1.059 343 L CA 0.380 55.227 54.840 0.012 0.000 0.816 343 L CB 0.795 42.839 42.059 -0.025 0.000 1.191 343 L HN 0.613 nan 8.230 nan 0.000 0.431 344 E N 6.776 126.923 120.200 -0.089 0.000 2.134 344 E HA 0.362 4.719 4.350 0.011 0.000 0.278 344 E C -1.443 175.075 176.600 -0.137 0.000 0.959 344 E CA -0.347 56.014 56.400 -0.066 0.000 0.783 344 E CB 0.876 30.533 29.700 -0.073 0.000 1.095 344 E HN 0.725 nan 8.360 nan 0.000 0.399 345 I N 2.483 122.984 120.570 -0.116 0.000 2.478 345 I HA 0.251 4.428 4.170 0.011 0.000 0.287 345 I C 0.914 176.860 176.117 -0.284 0.000 1.042 345 I CA -0.792 60.318 61.300 -0.317 0.000 1.067 345 I CB 2.045 39.771 38.000 -0.457 0.000 1.233 345 I HN 0.764 nan 8.210 nan 0.000 0.431 346 G N 4.211 112.880 108.800 -0.219 0.000 2.402 346 G HA2 -0.151 3.816 3.960 0.011 0.000 0.300 346 G HA3 -0.151 3.816 3.960 0.011 0.000 0.300 346 G C 1.044 176.049 174.900 0.176 0.000 0.987 346 G CA 0.979 46.148 45.100 0.114 0.000 0.881 346 G HN 1.542 nan 8.290 nan 0.000 0.512 347 G N -1.959 106.874 108.800 0.055 0.000 2.258 347 G HA2 -0.236 3.731 3.960 0.011 0.000 0.233 347 G HA3 -0.236 3.731 3.960 0.011 0.000 0.233 347 G C 0.525 175.392 174.900 -0.054 0.000 1.006 347 G CA 0.298 45.426 45.100 0.047 0.000 0.620 347 G HN 1.240 nan 8.290 nan 0.000 0.511 348 L N 1.161 122.294 121.223 -0.150 0.000 2.380 348 L HA 0.515 4.862 4.340 0.011 0.000 0.273 348 L C 0.296 176.965 176.870 -0.336 0.000 1.138 348 L CA -0.131 54.501 54.840 -0.347 0.000 0.832 348 L CB 0.917 42.666 42.059 -0.517 0.000 1.124 348 L HN 0.214 nan 8.230 nan 0.000 0.454 349 E N 3.023 122.967 120.200 -0.426 0.000 2.129 349 E HA 0.315 4.672 4.350 0.011 0.000 0.268 349 E C -1.306 175.032 176.600 -0.438 0.000 0.900 349 E CA -0.355 55.872 56.400 -0.288 0.000 0.755 349 E CB 1.325 30.934 29.700 -0.153 0.000 1.117 349 E HN 0.298 nan 8.360 nan 0.000 0.410 350 F N 2.368 122.278 119.950 -0.067 0.000 2.359 350 F HA 0.072 4.607 4.527 0.013 0.000 0.355 350 F C 1.675 177.501 175.800 0.042 0.000 1.132 350 F CA -0.420 57.563 58.000 -0.029 0.000 1.246 350 F CB 0.584 39.549 39.000 -0.058 0.000 1.569 350 F HN 0.450 nan 8.300 nan 0.000 0.561 351 S N 1.075 116.855 115.700 0.133 0.000 2.423 351 S HA -0.114 4.363 4.470 0.011 0.000 0.238 351 S C 0.918 175.635 174.600 0.194 0.000 1.028 351 S CA 0.735 59.020 58.200 0.141 0.000 1.000 351 S CB -0.159 63.108 63.200 0.112 0.000 0.797 351 S HN 0.463 nan 8.310 nan 0.000 0.487 352 A N 0.210 123.188 122.820 0.264 0.000 2.332 352 A HA 0.834 5.161 4.320 0.011 0.000 0.300 352 A C -0.170 177.657 177.584 0.405 0.000 1.153 352 A CA -0.185 52.034 52.037 0.302 0.000 0.764 352 A CB 1.250 20.402 19.000 0.253 0.000 1.174 352 A HN 1.222 nan 8.150 nan 0.000 0.467 353 A N 4.106 127.118 122.820 0.319 0.000 3.330 353 A HA 0.587 4.913 4.320 0.011 0.000 0.256 353 A C -3.060 174.652 177.584 0.213 0.000 1.185 353 A CA -0.776 51.408 52.037 0.244 0.000 0.940 353 A CB 0.309 19.437 19.000 0.214 0.000 1.397 353 A HN 0.534 nan 8.150 nan 0.000 0.678 354 P HA 0.368 nan 4.420 nan 0.000 0.264 354 P C -0.676 176.599 177.300 -0.042 0.000 1.193 354 P CA 0.538 63.583 63.100 -0.091 0.000 0.763 354 P CB 0.117 31.728 31.700 -0.149 0.000 0.810 355 F N 0.432 120.312 119.950 -0.116 0.000 2.561 355 F HA 0.798 5.331 4.527 0.010 0.000 0.321 355 F C -0.527 175.188 175.800 -0.141 0.000 1.065 355 F CA -1.279 56.658 58.000 -0.104 0.000 0.934 355 F CB 1.696 40.529 39.000 -0.279 0.000 1.215 355 F HN 0.402 nan 8.300 nan 0.000 0.471 356 S N 0.212 116.005 115.700 0.156 0.000 2.537 356 S HA 0.894 5.371 4.470 0.011 0.000 0.270 356 S C -0.730 173.845 174.600 -0.042 0.000 1.142 356 S CA -0.169 58.057 58.200 0.043 0.000 0.870 356 S CB 1.386 64.685 63.200 0.166 0.000 1.112 356 S HN 1.427 nan 8.310 nan 0.000 0.466 357 G N 0.314 109.032 108.800 -0.137 0.000 3.088 357 G HA2 0.744 4.711 3.960 0.011 0.000 0.197 357 G HA3 0.744 4.711 3.960 0.011 0.000 0.197 357 G C -1.293 173.609 174.900 0.003 0.000 1.611 357 G CA -0.154 44.791 45.100 -0.259 0.000 0.771 357 G HN 1.229 nan 8.290 nan 0.000 0.789 358 W N -1.559 119.731 121.300 -0.017 0.000 3.074 358 W HA 0.794 5.460 4.660 0.009 0.000 0.332 358 W C -1.738 174.756 176.519 -0.042 0.000 1.253 358 W CA -2.177 55.168 57.345 -0.001 0.000 1.180 358 W CB 0.286 29.797 29.460 0.086 0.000 1.445 358 W HN 0.396 nan 8.180 nan 0.000 0.573 359 Y N 2.460 122.938 120.300 0.298 0.000 2.357 359 Y HA 0.352 4.909 4.550 0.012 0.000 0.340 359 Y C 0.823 176.778 175.900 0.092 0.000 1.260 359 Y CA -0.571 57.586 58.100 0.096 0.000 1.425 359 Y CB 1.030 39.446 38.460 -0.074 0.000 1.326 359 Y HN 0.471 nan 8.280 nan 0.000 0.580 360 M N 1.396 121.134 119.600 0.230 0.000 2.227 360 M HA 0.221 4.708 4.480 0.011 0.000 0.335 360 M C 0.913 177.210 176.300 -0.006 0.000 1.053 360 M CA -0.379 54.986 55.300 0.110 0.000 0.973 360 M CB 1.272 33.914 32.600 0.070 0.000 1.623 360 M HN 0.812 nan 8.290 nan 0.000 0.434 361 S N 1.223 116.880 115.700 -0.072 0.000 2.413 361 S HA -0.207 4.270 4.470 0.011 0.000 0.237 361 S C 1.421 175.905 174.600 -0.194 0.000 1.044 361 S CA 2.245 60.334 58.200 -0.184 0.000 1.024 361 S CB -1.395 61.736 63.200 -0.116 0.000 0.829 361 S HN 0.923 nan 8.310 nan 0.000 0.475 362 T N -0.551 113.922 114.554 -0.136 0.000 3.035 362 T HA 0.079 4.436 4.350 0.011 0.000 0.268 362 T C 1.493 176.055 174.700 -0.231 0.000 1.109 362 T CA 0.998 62.974 62.100 -0.207 0.000 1.119 362 T CB -0.443 68.267 68.868 -0.263 0.000 0.900 362 T HN 0.581 nan 8.240 nan 0.000 0.503 363 E N 0.684 120.761 120.200 -0.205 0.000 2.106 363 E HA 0.018 4.375 4.350 0.011 0.000 0.192 363 E C 1.880 178.226 176.600 -0.423 0.000 0.984 363 E CA 1.073 57.349 56.400 -0.206 0.000 0.806 363 E CB -0.175 29.531 29.700 0.009 0.000 0.750 363 E HN 0.599 nan 8.360 nan 0.000 0.458 364 I N -0.137 120.072 120.570 -0.601 0.000 2.368 364 I HA -0.032 4.145 4.170 0.011 0.000 0.238 364 I C 2.551 178.361 176.117 -0.513 0.000 1.076 364 I CA 0.814 61.608 61.300 -0.843 0.000 1.397 364 I CB -0.541 36.886 38.000 -0.955 0.000 1.141 364 I HN 0.093 nan 8.210 nan 0.000 0.430 365 G N 0.090 108.685 108.800 -0.342 0.000 2.462 365 G HA2 -0.176 3.791 3.960 0.011 0.000 0.220 365 G HA3 -0.176 3.791 3.960 0.011 0.000 0.220 365 G C 1.553 176.359 174.900 -0.157 0.000 1.121 365 G CA 1.637 46.623 45.100 -0.190 0.000 0.758 365 G HN 0.321 nan 8.290 nan 0.000 0.559 366 T N -0.478 113.955 114.554 -0.203 0.000 3.111 366 T HA 0.123 4.480 4.350 0.011 0.000 0.236 366 T C 2.481 177.076 174.700 -0.174 0.000 0.984 366 T CA 0.087 62.083 62.100 -0.174 0.000 1.195 366 T CB 0.142 68.888 68.868 -0.204 0.000 0.929 366 T HN 0.006 nan 8.240 nan 0.000 0.431 367 R N 2.212 122.586 120.500 -0.209 0.000 2.060 367 R HA 0.144 4.491 4.340 0.011 0.000 0.225 367 R C 2.191 178.377 176.300 -0.190 0.000 1.155 367 R CA 1.108 57.090 56.100 -0.196 0.000 0.930 367 R CB -1.318 28.863 30.300 -0.197 0.000 0.829 367 R HN 0.315 nan 8.270 nan 0.000 0.433 368 N N 1.152 119.702 118.700 -0.251 0.000 2.061 368 N HA -0.136 4.610 4.740 0.011 0.000 0.193 368 N C 1.977 177.451 175.510 -0.059 0.000 1.030 368 N CA 1.254 54.167 53.050 -0.228 0.000 0.856 368 N CB -0.316 37.751 38.487 -0.699 0.000 1.023 368 N HN 0.214 nan 8.380 nan 0.000 0.424 369 L N -0.668 120.468 121.223 -0.145 0.000 2.249 369 L HA 0.060 4.406 4.340 0.011 0.000 0.207 369 L C 1.496 178.405 176.870 0.065 0.000 1.090 369 L CA 0.470 55.320 54.840 0.016 0.000 0.802 369 L CB 0.104 42.145 42.059 -0.030 0.000 0.947 369 L HN 0.173 nan 8.230 nan 0.000 0.453 370 C N -1.582 117.712 119.300 -0.010 0.000 3.065 370 C HA 0.173 4.640 4.460 0.011 0.000 0.285 370 C C 0.736 175.708 174.990 -0.029 0.000 1.257 370 C CA -0.954 58.064 59.018 0.001 0.000 1.691 370 C CB -0.362 27.366 27.740 -0.020 0.000 2.089 370 C HN 0.297 nan 8.230 nan 0.000 0.630 371 D N 2.373 122.721 120.400 -0.088 0.000 2.472 371 D HA 0.069 4.716 4.640 0.011 0.000 0.237 371 D C -1.412 174.842 176.300 -0.077 0.000 1.141 371 D CA -1.019 52.891 54.000 -0.150 0.000 0.875 371 D CB 0.611 41.166 40.800 -0.407 0.000 1.192 371 D HN 0.115 nan 8.370 nan 0.000 0.450 372 P HA -0.139 nan 4.420 nan 0.000 0.216 372 P C 0.635 178.017 177.300 0.137 0.000 1.150 372 P CA 1.261 64.435 63.100 0.123 0.000 0.837 372 P CB 0.019 31.822 31.700 0.171 0.000 0.786 373 H N -2.654 116.420 119.070 0.007 0.000 2.538 373 H HA 0.341 4.904 4.556 0.011 0.000 0.286 373 H C 0.921 176.244 175.328 -0.009 0.000 1.035 373 H CA -0.020 56.027 56.048 -0.002 0.000 1.169 373 H CB -0.117 29.644 29.762 -0.001 0.000 1.417 373 H HN 0.003 nan 8.280 nan 0.000 0.567 374 R N -0.160 120.244 120.500 -0.160 0.000 2.769 374 R HA 0.187 4.534 4.340 0.011 0.000 0.117 374 R C 1.120 177.363 176.300 -0.096 0.000 1.152 374 R CA -0.705 55.320 56.100 -0.124 0.000 0.887 374 R CB -0.841 29.410 30.300 -0.080 0.000 1.099 374 R HN 0.103 nan 8.270 nan 0.000 0.398 375 Y N 1.565 121.884 120.300 0.031 0.000 2.421 375 Y HA -0.032 4.524 4.550 0.011 0.000 0.292 375 Y C 0.678 176.607 175.900 0.049 0.000 1.136 375 Y CA 1.233 59.368 58.100 0.059 0.000 1.255 375 Y CB -0.354 38.183 38.460 0.129 0.000 0.991 375 Y HN 0.568 nan 8.280 nan 0.000 0.552 376 N N 0.926 119.716 118.700 0.149 0.000 2.686 376 N HA -0.224 4.523 4.740 0.011 0.000 0.261 376 N C 0.488 176.083 175.510 0.140 0.000 1.001 376 N CA 0.307 53.425 53.050 0.113 0.000 0.764 376 N CB -0.955 37.581 38.487 0.082 0.000 0.898 376 N HN 0.629 nan 8.380 nan 0.000 0.544 377 I N -2.555 118.110 120.570 0.158 0.000 3.875 377 I HA 0.053 4.229 4.170 0.011 0.000 0.329 377 I C 1.519 177.730 176.117 0.157 0.000 1.295 377 I CA -0.485 60.905 61.300 0.150 0.000 1.129 377 I CB 0.019 38.109 38.000 0.150 0.000 1.008 377 I HN 0.157 nan 8.210 nan 0.000 0.413 378 L N 1.795 123.120 121.223 0.171 0.000 1.990 378 L HA -0.220 4.127 4.340 0.011 0.000 0.213 378 L C 2.541 179.616 176.870 0.341 0.000 1.072 378 L CA 2.144 57.120 54.840 0.226 0.000 0.755 378 L CB -0.986 41.174 42.059 0.169 0.000 0.889 378 L HN 0.472 nan 8.230 nan 0.000 0.432 379 E N -0.952 119.450 120.200 0.337 0.000 2.058 379 E HA -0.245 4.111 4.350 0.011 0.000 0.194 379 E C 1.785 178.429 176.600 0.072 0.000 0.997 379 E CA 1.469 57.998 56.400 0.214 0.000 0.801 379 E CB 0.022 29.788 29.700 0.110 0.000 0.746 379 E HN 0.523 nan 8.360 nan 0.000 0.450 380 D N 0.033 120.474 120.400 0.068 0.000 2.106 380 D HA -0.174 4.473 4.640 0.011 0.000 0.191 380 D C 2.098 178.401 176.300 0.005 0.000 0.997 380 D CA 1.266 55.273 54.000 0.012 0.000 0.834 380 D CB -0.437 40.376 40.800 0.021 0.000 0.956 380 D HN 0.125 nan 8.370 nan 0.000 0.448 381 V N 1.605 121.573 119.914 0.090 0.000 2.343 381 V HA -0.241 3.886 4.120 0.011 0.000 0.247 381 V C 2.574 178.760 176.094 0.154 0.000 1.051 381 V CA 1.771 64.172 62.300 0.168 0.000 1.036 381 V CB -0.816 31.182 31.823 0.291 0.000 0.654 381 V HN 0.195 nan 8.190 nan 0.000 0.451 382 A N -0.286 122.638 122.820 0.172 0.000 1.902 382 A HA -0.168 4.159 4.320 0.011 0.000 0.217 382 A C 2.395 179.963 177.584 -0.026 0.000 1.181 382 A CA 2.085 54.217 52.037 0.158 0.000 0.623 382 A CB -0.664 18.510 19.000 0.290 0.000 0.818 382 A HN 0.346 nan 8.150 nan 0.000 0.443 383 V N -0.882 118.968 119.914 -0.107 0.000 2.343 383 V HA -0.311 3.816 4.120 0.011 0.000 0.247 383 V C 2.605 178.548 176.094 -0.253 0.000 1.051 383 V CA 2.022 64.215 62.300 -0.179 0.000 1.036 383 V CB -1.000 30.719 31.823 -0.173 0.000 0.654 383 V HN 0.718 nan 8.190 nan 0.000 0.451 384 C N -0.515 118.568 119.300 -0.363 0.000 2.435 384 C HA -0.107 4.360 4.460 0.011 0.000 0.279 384 C C 2.591 177.164 174.990 -0.695 0.000 1.321 384 C CA 0.895 59.439 59.018 -0.789 0.000 1.752 384 C CB -0.991 25.907 27.740 -1.402 0.000 1.959 384 C HN 0.524 nan 8.230 nan 0.000 0.500 385 M N 0.046 119.509 119.600 -0.228 0.000 2.618 385 M HA 0.035 4.522 4.480 0.011 0.000 0.240 385 M C 0.572 176.861 176.300 -0.018 0.000 1.123 385 M CA 0.801 56.126 55.300 0.043 0.000 1.060 385 M CB -0.342 32.378 32.600 0.201 0.000 1.535 385 M HN 0.245 nan 8.290 nan 0.000 0.507 386 D N 1.267 121.604 120.400 -0.105 0.000 2.800 386 D HA -0.152 4.495 4.640 0.011 0.000 0.232 386 D C -0.834 175.436 176.300 -0.050 0.000 1.137 386 D CA 0.470 54.415 54.000 -0.092 0.000 0.718 386 D CB -0.963 39.791 40.800 -0.077 0.000 1.084 386 D HN 0.312 nan 8.370 nan 0.000 0.432 387 L N -0.141 121.062 121.223 -0.035 0.000 2.439 387 L HA 0.328 4.675 4.340 0.011 0.000 0.261 387 L C 0.966 177.781 176.870 -0.092 0.000 1.153 387 L CA -0.641 54.199 54.840 0.000 0.000 0.808 387 L CB 0.558 42.683 42.059 0.110 0.000 1.126 387 L HN 0.011 nan 8.230 nan 0.000 0.460 388 D N 0.493 120.859 120.400 -0.057 0.000 2.435 388 D HA 0.013 4.659 4.640 0.011 0.000 0.230 388 D C 1.057 177.186 176.300 -0.285 0.000 1.215 388 D CA -0.246 53.683 54.000 -0.119 0.000 0.947 388 D CB 0.598 41.382 40.800 -0.028 0.000 1.048 388 D HN 0.573 nan 8.370 nan 0.000 0.512 389 T N 0.489 114.681 114.554 -0.603 0.000 3.194 389 T HA 0.055 4.412 4.350 0.011 0.000 0.251 389 T C 1.474 175.817 174.700 -0.596 0.000 1.132 389 T CA 0.114 61.437 62.100 -1.294 0.000 1.028 389 T CB -0.030 67.995 68.868 -1.405 0.000 0.976 389 T HN 0.269 nan 8.240 nan 0.000 0.535 390 R N 0.447 120.792 120.500 -0.259 0.000 2.173 390 R HA 0.171 4.518 4.340 0.011 0.000 0.208 390 R C 1.003 177.319 176.300 0.027 0.000 1.035 390 R CA 0.569 56.613 56.100 -0.093 0.000 1.004 390 R CB 0.113 30.370 30.300 -0.072 0.000 0.917 390 R HN 0.296 nan 8.270 nan 0.000 0.462 391 T N -0.269 114.335 114.554 0.082 0.000 2.824 391 T HA 0.124 4.481 4.350 0.011 0.000 0.282 391 T C 1.211 176.085 174.700 0.290 0.000 0.993 391 T CA -0.592 61.598 62.100 0.151 0.000 0.967 391 T CB 1.724 70.648 68.868 0.094 0.000 0.960 391 T HN 0.272 nan 8.240 nan 0.000 0.441 392 T N 1.512 116.206 114.554 0.233 0.000 2.708 392 T HA -0.143 4.214 4.350 0.011 0.000 0.266 392 T C 2.144 176.908 174.700 0.108 0.000 1.037 392 T CA 1.739 63.943 62.100 0.173 0.000 1.146 392 T CB -0.883 68.029 68.868 0.074 0.000 0.865 392 T HN 0.712 nan 8.240 nan 0.000 0.435 393 S N 2.072 117.827 115.700 0.092 0.000 2.571 393 S HA -0.086 4.391 4.470 0.011 0.000 0.245 393 S C 2.033 176.681 174.600 0.080 0.000 0.976 393 S CA 0.939 59.178 58.200 0.064 0.000 0.954 393 S CB -1.018 62.213 63.200 0.051 0.000 0.756 393 S HN 0.813 nan 8.310 nan 0.000 0.535 394 S N 1.345 117.129 115.700 0.140 0.000 2.501 394 S HA 0.256 4.732 4.470 0.011 0.000 0.220 394 S C 0.970 175.653 174.600 0.137 0.000 0.997 394 S CA 0.200 58.492 58.200 0.153 0.000 0.919 394 S CB -0.852 62.478 63.200 0.217 0.000 0.778 394 S HN 0.652 nan 8.310 nan 0.000 0.523 395 L N 0.988 122.262 121.223 0.085 0.000 3.865 395 L HA -0.164 4.183 4.340 0.011 0.000 0.408 395 L C 1.590 178.472 176.870 0.020 0.000 1.209 395 L CA 0.657 55.487 54.840 -0.016 0.000 0.940 395 L CB -2.549 39.511 42.059 0.001 0.000 1.971 395 L HN 0.730 nan 8.230 nan 0.000 0.899 396 W N 0.080 121.392 121.300 0.021 0.000 2.363 396 W HA -0.163 4.503 4.660 0.011 0.000 0.296 396 W C 1.745 178.284 176.519 0.032 0.000 1.212 396 W CA 1.381 58.742 57.345 0.026 0.000 1.260 396 W CB -0.750 28.722 29.460 0.020 0.000 1.131 396 W HN 0.274 nan 8.180 nan 0.000 0.530 397 K N 1.086 121.072 120.400 -0.691 0.000 2.026 397 K HA -0.173 4.154 4.320 0.011 0.000 0.208 397 K C 1.566 178.032 176.600 -0.222 0.000 1.048 397 K CA 2.424 58.335 56.287 -0.627 0.000 0.929 397 K CB -0.402 31.567 32.500 -0.886 0.000 0.713 397 K HN 0.035 nan 8.250 nan 0.000 0.439 398 D N 0.588 120.877 120.400 -0.185 0.000 2.117 398 D HA -0.136 4.511 4.640 0.011 0.000 0.197 398 D C 1.670 177.964 176.300 -0.010 0.000 0.987 398 D CA 1.263 55.211 54.000 -0.087 0.000 0.829 398 D CB 0.034 40.791 40.800 -0.072 0.000 0.961 398 D HN 0.129 nan 8.370 nan 0.000 0.460 399 K N 0.404 120.825 120.400 0.035 0.000 2.057 399 K HA -0.021 4.306 4.320 0.011 0.000 0.207 399 K C 2.194 178.864 176.600 0.117 0.000 1.049 399 K CA 1.137 57.475 56.287 0.086 0.000 0.931 399 K CB -0.132 32.440 32.500 0.120 0.000 0.714 399 K HN 0.091 nan 8.250 nan 0.000 0.440 400 A N 1.537 124.446 122.820 0.148 0.000 1.873 400 A HA -0.090 4.237 4.320 0.011 0.000 0.215 400 A C 2.398 180.070 177.584 0.147 0.000 1.186 400 A CA 1.752 53.906 52.037 0.194 0.000 0.616 400 A CB -0.801 18.350 19.000 0.251 0.000 0.823 400 A HN 0.320 nan 8.150 nan 0.000 0.442 401 A N -0.503 122.361 122.820 0.072 0.000 1.948 401 A HA -0.079 4.248 4.320 0.011 0.000 0.220 401 A C 2.237 179.839 177.584 0.029 0.000 1.177 401 A CA 2.010 54.064 52.037 0.028 0.000 0.636 401 A CB -0.978 17.998 19.000 -0.040 0.000 0.815 401 A HN 0.412 nan 8.150 nan 0.000 0.449 402 V N 0.129 120.068 119.914 0.041 0.000 2.307 402 V HA -0.198 3.929 4.120 0.011 0.000 0.245 402 V C 2.577 178.713 176.094 0.071 0.000 1.045 402 V CA 2.117 64.446 62.300 0.049 0.000 1.024 402 V CB -0.681 31.177 31.823 0.059 0.000 0.651 402 V HN 0.523 nan 8.190 nan 0.000 0.449 403 E N 0.002 120.274 120.200 0.119 0.000 2.072 403 E HA -0.137 4.220 4.350 0.011 0.000 0.191 403 E C 2.140 178.793 176.600 0.088 0.000 0.985 403 E CA 1.227 57.731 56.400 0.174 0.000 0.801 403 E CB -0.337 29.480 29.700 0.195 0.000 0.750 403 E HN 0.572 nan 8.360 nan 0.000 0.452 404 I N 1.618 122.266 120.570 0.131 0.000 2.179 404 I HA -0.283 3.894 4.170 0.011 0.000 0.242 404 I C 2.214 178.320 176.117 -0.019 0.000 1.088 404 I CA 0.939 62.313 61.300 0.123 0.000 1.357 404 I CB -0.369 37.765 38.000 0.224 0.000 1.051 404 I HN 0.089 nan 8.210 nan 0.000 0.409 405 N N 0.778 119.466 118.700 -0.019 0.000 2.069 405 N HA -0.204 4.542 4.740 0.011 0.000 0.191 405 N C 1.919 177.389 175.510 -0.066 0.000 1.031 405 N CA 1.378 54.396 53.050 -0.053 0.000 0.852 405 N CB -0.294 38.171 38.487 -0.037 0.000 1.018 405 N HN 0.199 nan 8.380 nan 0.000 0.423 406 L N 1.497 122.674 121.223 -0.075 0.000 2.083 406 L HA -0.053 4.294 4.340 0.011 0.000 0.209 406 L C 2.210 178.947 176.870 -0.222 0.000 1.083 406 L CA 1.477 56.236 54.840 -0.135 0.000 0.752 406 L CB -0.815 41.139 42.059 -0.176 0.000 0.899 406 L HN 0.073 nan 8.230 nan 0.000 0.433 407 A N -1.240 121.388 122.820 -0.319 0.000 1.933 407 A HA -0.128 4.199 4.320 0.011 0.000 0.218 407 A C 2.247 179.752 177.584 -0.131 0.000 1.175 407 A CA 1.866 53.666 52.037 -0.395 0.000 0.628 407 A CB -1.001 17.483 19.000 -0.860 0.000 0.814 407 A HN 0.308 nan 8.150 nan 0.000 0.444 408 V N -0.017 119.852 119.914 -0.075 0.000 2.358 408 V HA -0.226 3.900 4.120 0.011 0.000 0.246 408 V C 2.530 178.664 176.094 0.068 0.000 1.047 408 V CA 1.794 64.112 62.300 0.029 0.000 1.035 408 V CB -0.695 31.067 31.823 -0.103 0.000 0.658 408 V HN 0.562 nan 8.190 nan 0.000 0.452 409 L N -0.559 120.652 121.223 -0.020 0.000 2.056 409 L HA -0.196 4.150 4.340 0.011 0.000 0.207 409 L C 2.616 179.517 176.870 0.052 0.000 1.078 409 L CA 1.997 56.836 54.840 -0.002 0.000 0.749 409 L CB -0.697 41.349 42.059 -0.022 0.000 0.901 409 L HN 0.460 nan 8.230 nan 0.000 0.433 410 H N -0.458 118.567 119.070 -0.075 0.000 2.357 410 H HA -0.111 4.452 4.556 0.012 0.000 0.301 410 H C 2.325 177.632 175.328 -0.035 0.000 1.082 410 H CA 1.829 57.823 56.048 -0.091 0.000 1.342 410 H CB 0.163 29.802 29.762 -0.205 0.000 1.389 410 H HN 0.135 nan 8.280 nan 0.000 0.511 411 S N -0.623 115.025 115.700 -0.086 0.000 2.387 411 S HA -0.065 4.412 4.470 0.011 0.000 0.226 411 S C 1.889 176.429 174.600 -0.100 0.000 1.026 411 S CA 0.947 59.071 58.200 -0.127 0.000 0.972 411 S CB -0.348 62.844 63.200 -0.012 0.000 0.814 411 S HN 0.349 nan 8.310 nan 0.000 0.477 412 F N 2.058 121.942 119.950 -0.110 0.000 2.146 412 F HA -0.104 4.429 4.527 0.011 0.000 0.298 412 F C 2.777 178.518 175.800 -0.099 0.000 1.096 412 F CA 1.142 59.101 58.000 -0.067 0.000 1.275 412 F CB -0.335 38.649 39.000 -0.025 0.000 1.008 412 F HN 0.175 nan 8.300 nan 0.000 0.480 413 Q N 0.138 119.971 119.800 0.054 0.000 2.084 413 Q HA -0.233 4.114 4.340 0.011 0.000 0.202 413 Q C 2.334 178.267 176.000 -0.112 0.000 0.978 413 Q CA 1.667 57.449 55.803 -0.035 0.000 0.844 413 Q CB -0.426 28.280 28.738 -0.053 0.000 0.898 413 Q HN 0.493 nan 8.270 nan 0.000 0.426 414 L N 0.220 121.309 121.223 -0.223 0.000 1.989 414 L HA -0.154 4.193 4.340 0.011 0.000 0.211 414 L C 1.854 178.633 176.870 -0.151 0.000 1.071 414 L CA 1.433 56.129 54.840 -0.239 0.000 0.749 414 L CB -0.293 41.538 42.059 -0.380 0.000 0.890 414 L HN 0.176 nan 8.230 nan 0.000 0.431 415 A N -0.790 121.937 122.820 -0.155 0.000 2.261 415 A HA -0.026 4.300 4.320 0.011 0.000 0.208 415 A C 0.589 178.112 177.584 -0.102 0.000 1.223 415 A CA -0.013 51.942 52.037 -0.136 0.000 0.833 415 A CB -0.298 18.587 19.000 -0.192 0.000 0.830 415 A HN 0.491 nan 8.150 nan 0.000 0.483 416 K N -1.118 119.235 120.400 -0.078 0.000 3.156 416 K HA -0.144 4.183 4.320 0.011 0.000 0.266 416 K C -0.510 176.070 176.600 -0.033 0.000 0.966 416 K CA 0.787 57.043 56.287 -0.052 0.000 0.719 416 K CB -2.713 29.756 32.500 -0.052 0.000 1.333 416 K HN 0.311 nan 8.250 nan 0.000 0.468 417 V N 0.796 120.709 119.914 -0.002 0.000 2.459 417 V HA 0.213 4.340 4.120 0.011 0.000 0.295 417 V C 0.803 177.002 176.094 0.175 0.000 1.029 417 V CA -0.770 61.570 62.300 0.068 0.000 0.874 417 V CB 2.115 33.933 31.823 -0.009 0.000 0.985 417 V HN 0.291 nan 8.190 nan 0.000 0.438 418 T N 6.178 120.789 114.554 0.095 0.000 2.902 418 T HA 0.483 4.839 4.350 0.011 0.000 0.301 418 T C -0.265 174.478 174.700 0.071 0.000 1.012 418 T CA 0.806 62.874 62.100 -0.053 0.000 1.151 418 T CB 0.068 68.750 68.868 -0.311 0.000 0.946 418 T HN 0.561 nan 8.240 nan 0.000 0.542 419 I N 2.302 122.840 120.570 -0.054 0.000 2.947 419 I HA 0.593 4.770 4.170 0.011 0.000 0.301 419 I C -1.723 174.396 176.117 0.004 0.000 1.453 419 I CA -0.888 60.417 61.300 0.008 0.000 0.984 419 I CB 1.893 39.793 38.000 -0.167 0.000 1.333 419 I HN 0.435 nan 8.210 nan 0.000 0.475 420 V N 4.742 124.721 119.914 0.108 0.000 2.686 420 V HA 0.480 4.606 4.120 0.011 0.000 0.306 420 V C -1.207 174.925 176.094 0.064 0.000 1.065 420 V CA -0.287 62.079 62.300 0.109 0.000 0.894 420 V CB 2.166 34.136 31.823 0.245 0.000 1.004 420 V HN 0.871 nan 8.190 nan 0.000 0.424 421 D N 4.080 124.492 120.400 0.019 0.000 2.358 421 D HA 0.154 4.801 4.640 0.011 0.000 0.244 421 D C 1.277 177.547 176.300 -0.051 0.000 1.163 421 D CA 0.191 54.176 54.000 -0.024 0.000 0.945 421 D CB 0.386 41.135 40.800 -0.085 0.000 1.152 421 D HN 0.753 nan 8.370 nan 0.000 0.451 422 H N -0.520 118.470 119.070 -0.134 0.000 2.545 422 H HA -0.108 4.454 4.556 0.011 0.000 0.282 422 H C 0.705 175.920 175.328 -0.188 0.000 1.020 422 H CA 1.052 56.989 56.048 -0.185 0.000 1.243 422 H CB -0.383 29.216 29.762 -0.272 0.000 1.377 422 H HN 0.501 nan 8.280 nan 0.000 0.581 423 H N 1.012 119.896 119.070 -0.311 0.000 2.329 423 H HA 0.215 4.778 4.556 0.011 0.000 0.306 423 H C 2.521 177.828 175.328 -0.034 0.000 1.062 423 H CA 1.212 57.165 56.048 -0.158 0.000 1.364 423 H CB -0.292 29.344 29.762 -0.211 0.000 1.409 423 H HN 0.464 nan 8.280 nan 0.000 0.519 424 A N 1.664 124.540 122.820 0.094 0.000 1.865 424 A HA -0.140 4.187 4.320 0.011 0.000 0.217 424 A C 2.690 180.345 177.584 0.117 0.000 1.191 424 A CA 2.128 54.221 52.037 0.094 0.000 0.623 424 A CB -1.071 17.974 19.000 0.075 0.000 0.826 424 A HN 0.430 nan 8.150 nan 0.000 0.444 425 A N -0.250 122.637 122.820 0.112 0.000 1.884 425 A HA -0.228 4.099 4.320 0.011 0.000 0.219 425 A C 2.481 180.159 177.584 0.157 0.000 1.197 425 A CA 3.227 55.347 52.037 0.138 0.000 0.637 425 A CB -1.663 17.402 19.000 0.108 0.000 0.827 425 A HN 0.874 nan 8.150 nan 0.000 0.450 426 T N -2.846 111.787 114.554 0.132 0.000 2.867 426 T HA -0.059 4.298 4.350 0.011 0.000 0.268 426 T C 1.682 176.517 174.700 0.226 0.000 1.057 426 T CA 1.338 63.543 62.100 0.174 0.000 1.136 426 T CB -0.720 68.224 68.868 0.126 0.000 0.874 426 T HN 0.079 nan 8.240 nan 0.000 0.466 427 V N 2.787 122.807 119.914 0.177 0.000 2.343 427 V HA -0.168 3.959 4.120 0.011 0.000 0.247 427 V C 3.209 179.398 176.094 0.159 0.000 1.051 427 V CA 2.105 64.499 62.300 0.156 0.000 1.036 427 V CB -0.943 30.952 31.823 0.121 0.000 0.654 427 V HN 0.796 nan 8.190 nan 0.000 0.451 428 S N -0.335 115.468 115.700 0.172 0.000 2.423 428 S HA -0.207 4.270 4.470 0.011 0.000 0.231 428 S C 1.938 176.665 174.600 0.211 0.000 1.014 428 S CA 1.466 59.768 58.200 0.170 0.000 0.965 428 S CB -0.667 62.639 63.200 0.177 0.000 0.785 428 S HN 0.529 nan 8.310 nan 0.000 0.495 429 F N 1.910 121.925 119.950 0.109 0.000 2.259 429 F HA 0.187 4.720 4.527 0.011 0.000 0.298 429 F C 2.145 178.038 175.800 0.154 0.000 1.088 429 F CA 0.937 59.011 58.000 0.125 0.000 1.358 429 F CB -0.283 38.768 39.000 0.085 0.000 1.040 429 F HN 0.114 nan 8.300 nan 0.000 0.505 430 M N 0.114 119.783 119.600 0.115 0.000 2.132 430 M HA -0.153 4.333 4.480 0.011 0.000 0.263 430 M C 2.198 178.474 176.300 -0.039 0.000 1.065 430 M CA 1.401 56.716 55.300 0.025 0.000 1.122 430 M CB -1.222 31.442 32.600 0.107 0.000 1.365 430 M HN 0.046 nan 8.290 nan 0.000 0.411 431 K N -0.225 120.185 120.400 0.016 0.000 2.057 431 K HA -0.208 4.119 4.320 0.011 0.000 0.207 431 K C 1.979 178.563 176.600 -0.028 0.000 1.049 431 K CA 1.784 58.076 56.287 0.009 0.000 0.931 431 K CB -0.669 31.861 32.500 0.049 0.000 0.714 431 K HN 0.408 nan 8.250 nan 0.000 0.440 432 H N -0.041 118.943 119.070 -0.144 0.000 2.353 432 H HA -0.006 4.556 4.556 0.011 0.000 0.300 432 H C 1.730 176.900 175.328 -0.263 0.000 1.090 432 H CA 2.200 58.137 56.048 -0.185 0.000 1.327 432 H CB -0.169 29.450 29.762 -0.239 0.000 1.383 432 H HN 0.162 nan 8.280 nan 0.000 0.508 433 L N 0.037 120.998 121.223 -0.437 0.000 2.042 433 L HA -0.191 4.156 4.340 0.011 0.000 0.210 433 L C 2.409 179.129 176.870 -0.249 0.000 1.076 433 L CA 1.729 56.337 54.840 -0.387 0.000 0.749 433 L CB -0.479 41.404 42.059 -0.293 0.000 0.893 433 L HN 0.482 nan 8.230 nan 0.000 0.432 434 D N -0.068 120.226 120.400 -0.176 0.000 2.144 434 D HA -0.161 4.486 4.640 0.011 0.000 0.200 434 D C 1.721 177.949 176.300 -0.121 0.000 0.978 434 D CA 0.991 54.924 54.000 -0.112 0.000 0.833 434 D CB 0.146 40.907 40.800 -0.066 0.000 0.961 434 D HN 0.307 nan 8.370 nan 0.000 0.470 435 N N 0.847 119.454 118.700 -0.155 0.000 2.171 435 N HA -0.105 4.642 4.740 0.011 0.000 0.184 435 N C 1.629 177.041 175.510 -0.163 0.000 1.021 435 N CA 0.719 53.694 53.050 -0.126 0.000 0.854 435 N CB -0.286 38.147 38.487 -0.091 0.000 0.994 435 N HN 0.250 nan 8.380 nan 0.000 0.426 436 E N 0.523 120.541 120.200 -0.302 0.000 2.274 436 E HA -0.134 4.223 4.350 0.011 0.000 0.194 436 E C 1.728 178.229 176.600 -0.164 0.000 0.996 436 E CA 0.429 56.663 56.400 -0.277 0.000 0.840 436 E CB 0.021 29.456 29.700 -0.440 0.000 0.772 436 E HN 0.331 nan 8.360 nan 0.000 0.491 437 Q N 1.616 121.331 119.800 -0.143 0.000 2.020 437 Q HA -0.115 4.232 4.340 0.011 0.000 0.202 437 Q C 1.798 177.754 176.000 -0.073 0.000 0.982 437 Q CA 1.756 57.505 55.803 -0.090 0.000 0.838 437 Q CB -0.010 28.683 28.738 -0.074 0.000 0.899 437 Q HN 0.104 nan 8.270 nan 0.000 0.423 438 K N -0.525 119.834 120.400 -0.069 0.000 2.057 438 K HA -0.048 4.279 4.320 0.011 0.000 0.207 438 K C 2.015 178.586 176.600 -0.049 0.000 1.049 438 K CA 1.190 57.446 56.287 -0.051 0.000 0.931 438 K CB -0.237 32.237 32.500 -0.042 0.000 0.714 438 K HN 0.264 nan 8.250 nan 0.000 0.440 439 A N 1.206 123.994 122.820 -0.053 0.000 1.872 439 A HA -0.065 4.261 4.320 0.011 0.000 0.214 439 A C 1.782 179.338 177.584 -0.048 0.000 1.187 439 A CA 1.155 53.169 52.037 -0.038 0.000 0.614 439 A CB -0.029 18.960 19.000 -0.018 0.000 0.826 439 A HN 0.164 nan 8.150 nan 0.000 0.442 440 R N -2.341 118.118 120.500 -0.069 0.000 2.509 440 R HA 0.278 4.624 4.340 0.011 0.000 0.297 440 R C 0.834 177.093 176.300 -0.068 0.000 0.951 440 R CA 0.512 56.573 56.100 -0.064 0.000 1.103 440 R CB 0.657 30.916 30.300 -0.069 0.000 1.283 440 R HN 0.695 nan 8.270 nan 0.000 0.534 441 G N 0.945 109.700 108.800 -0.075 0.000 2.137 441 G HA2 -0.184 3.783 3.960 0.011 0.000 0.237 441 G HA3 -0.184 3.783 3.960 0.011 0.000 0.237 441 G C 0.212 175.080 174.900 -0.055 0.000 1.002 441 G CA 0.029 45.079 45.100 -0.084 0.000 0.702 441 G HN 0.730 nan 8.290 nan 0.000 0.515 442 G N -2.445 106.335 108.800 -0.032 0.000 2.336 442 G HA2 0.531 4.498 3.960 0.011 0.000 0.300 442 G HA3 0.531 4.498 3.960 0.011 0.000 0.300 442 G C -0.850 174.065 174.900 0.025 0.000 1.375 442 G CA 0.304 45.420 45.100 0.027 0.000 0.885 442 G HN 1.867 nan 8.290 nan 0.000 0.599 443 C N 2.318 121.657 119.300 0.064 0.000 2.620 443 C HA 0.721 5.188 4.460 0.011 0.000 0.356 443 C C -2.458 172.529 174.990 -0.005 0.000 1.082 443 C CA -1.311 57.712 59.018 0.009 0.000 1.293 443 C CB 1.195 28.897 27.740 -0.064 0.000 1.836 443 C HN 0.695 nan 8.230 nan 0.000 0.453 444 P HA 0.386 nan 4.420 nan 0.000 0.271 444 P C -0.625 176.566 177.300 -0.182 0.000 1.233 444 P CA 0.622 63.375 63.100 -0.579 0.000 0.764 444 P CB 1.010 32.049 31.700 -1.101 0.000 0.825 445 A N 2.923 125.705 122.820 -0.064 0.000 2.486 445 A HA 0.421 4.748 4.320 0.011 0.000 0.300 445 A C -0.972 176.658 177.584 0.077 0.000 1.048 445 A CA -0.595 51.486 52.037 0.074 0.000 0.696 445 A CB 1.350 20.514 19.000 0.273 0.000 1.278 445 A HN 0.457 nan 8.150 nan 0.000 0.405 446 D N 1.881 122.318 120.400 0.061 0.000 2.428 446 D HA 0.126 4.773 4.640 0.011 0.000 0.221 446 D C 0.704 177.119 176.300 0.190 0.000 1.123 446 D CA -0.433 53.636 54.000 0.114 0.000 0.869 446 D CB 0.430 41.248 40.800 0.030 0.000 1.032 446 D HN 0.591 nan 8.370 nan 0.000 0.506 447 W N 4.188 125.529 121.300 0.069 0.000 2.318 447 W HA -0.282 4.385 4.660 0.012 0.000 0.313 447 W C 2.027 178.584 176.519 0.064 0.000 1.221 447 W CA 2.381 59.756 57.345 0.049 0.000 1.266 447 W CB -0.050 29.415 29.460 0.009 0.000 1.150 447 W HN 0.586 nan 8.180 nan 0.000 0.496 448 A N -1.512 121.513 122.820 0.341 0.000 2.019 448 A HA -0.195 4.132 4.320 0.011 0.000 0.219 448 A C 1.507 179.104 177.584 0.022 0.000 1.164 448 A CA 1.599 53.758 52.037 0.203 0.000 0.644 448 A CB -1.275 17.904 19.000 0.298 0.000 0.805 448 A HN 0.506 nan 8.150 nan 0.000 0.449 449 W N -0.832 120.412 121.300 -0.093 0.000 2.812 449 W HA 0.182 4.848 4.660 0.011 0.000 0.263 449 W C 1.799 178.186 176.519 -0.220 0.000 1.284 449 W CA -0.050 57.223 57.345 -0.120 0.000 1.430 449 W CB 0.020 29.440 29.460 -0.068 0.000 1.088 449 W HN 0.154 nan 8.180 nan 0.000 0.623 450 I N -0.442 120.055 120.570 -0.122 0.000 2.400 450 I HA -0.049 4.128 4.170 0.011 0.000 0.248 450 I C 0.714 176.611 176.117 -0.366 0.000 1.109 450 I CA 0.673 61.782 61.300 -0.318 0.000 1.425 450 I CB -1.494 36.255 38.000 -0.418 0.000 1.094 450 I HN -0.431 nan 8.210 nan 0.000 0.425 451 V N 4.171 123.772 119.914 -0.520 0.000 2.529 451 V HA 0.061 4.188 4.120 0.011 0.000 0.292 451 V C -1.894 174.010 176.094 -0.318 0.000 1.028 451 V CA -0.963 61.042 62.300 -0.491 0.000 1.074 451 V CB 0.011 31.334 31.823 -0.833 0.000 0.958 451 V HN 0.140 nan 8.190 nan 0.000 0.481 452 P HA 0.120 nan 4.420 nan 0.000 0.269 452 P C -1.754 175.398 177.300 -0.245 0.000 1.215 452 P CA -1.123 61.840 63.100 -0.228 0.000 0.780 452 P CB 0.013 31.587 31.700 -0.209 0.000 0.898 453 P HA -0.037 nan 4.420 nan 0.000 0.226 453 P C 0.259 177.423 177.300 -0.227 0.000 1.153 453 P CA 1.285 64.246 63.100 -0.232 0.000 0.777 453 P CB 0.032 31.592 31.700 -0.233 0.000 0.794 454 I N -6.646 113.742 120.570 -0.304 0.000 2.892 454 I HA 0.458 4.635 4.170 0.011 0.000 0.306 454 I C 0.159 176.113 176.117 -0.271 0.000 1.078 454 I CA -1.290 59.843 61.300 -0.277 0.000 1.032 454 I CB 1.817 39.631 38.000 -0.310 0.000 1.229 454 I HN -0.407 nan 8.210 nan 0.000 0.435 455 S N 1.878 117.485 115.700 -0.155 0.000 3.477 455 S HA -0.212 4.264 4.470 0.011 0.000 0.357 455 S C 1.429 175.972 174.600 -0.094 0.000 1.083 455 S CA 0.831 58.987 58.200 -0.073 0.000 1.042 455 S CB -1.762 61.472 63.200 0.056 0.000 0.911 455 S HN 1.262 nan 8.310 nan 0.000 0.490 456 G N 2.280 110.990 108.800 -0.148 0.000 2.681 456 G HA2 -0.366 3.601 3.960 0.011 0.000 0.220 456 G HA3 -0.366 3.601 3.960 0.011 0.000 0.220 456 G C 1.437 176.156 174.900 -0.302 0.000 1.210 456 G CA 1.691 46.700 45.100 -0.151 0.000 0.783 456 G HN 1.335 nan 8.290 nan 0.000 0.609 457 S N 0.183 115.440 115.700 -0.739 0.000 2.603 457 S HA 0.211 4.688 4.470 0.011 0.000 0.229 457 S C 2.093 176.618 174.600 -0.126 0.000 0.972 457 S CA 0.572 58.221 58.200 -0.919 0.000 0.935 457 S CB -0.144 62.373 63.200 -1.138 0.000 0.769 457 S HN 0.335 nan 8.310 nan 0.000 0.536 458 L N 1.835 123.040 121.223 -0.029 0.000 2.418 458 L HA 0.125 4.472 4.340 0.011 0.000 0.218 458 L C 1.330 178.331 176.870 0.219 0.000 1.125 458 L CA 0.573 55.489 54.840 0.127 0.000 0.835 458 L CB -0.815 41.340 42.059 0.160 0.000 0.953 458 L HN 0.480 nan 8.230 nan 0.000 0.454 459 T N -3.900 110.769 114.554 0.193 0.000 2.928 459 T HA 0.269 4.625 4.350 0.011 0.000 0.284 459 T C -1.596 173.278 174.700 0.291 0.000 1.008 459 T CA -1.950 60.286 62.100 0.226 0.000 1.057 459 T CB 1.704 70.659 68.868 0.144 0.000 1.018 459 T HN -0.165 nan 8.240 nan 0.000 0.493 460 P HA -0.075 nan 4.420 nan 0.000 0.221 460 P C 1.838 179.362 177.300 0.373 0.000 1.150 460 P CA 0.997 64.318 63.100 0.368 0.000 0.800 460 P CB -0.345 31.508 31.700 0.255 0.000 0.787 461 V N -3.035 117.045 119.914 0.277 0.000 2.469 461 V HA -0.235 3.892 4.120 0.011 0.000 0.251 461 V C 2.424 178.669 176.094 0.252 0.000 1.064 461 V CA 1.477 63.924 62.300 0.245 0.000 1.066 461 V CB -2.386 29.512 31.823 0.125 0.000 0.667 461 V HN -0.100 nan 8.190 nan 0.000 0.461 462 F N 1.883 121.844 119.950 0.019 0.000 2.154 462 F HA -0.217 4.316 4.527 0.011 0.000 0.301 462 F C 2.442 178.373 175.800 0.218 0.000 1.087 462 F CA 2.341 60.387 58.000 0.077 0.000 1.274 462 F CB -0.320 38.569 39.000 -0.184 0.000 1.009 462 F HN 0.290 nan 8.300 nan 0.000 0.485 463 H N -1.024 118.371 119.070 0.542 0.000 2.539 463 H HA 0.105 4.668 4.556 0.011 0.000 0.267 463 H C 0.286 175.845 175.328 0.386 0.000 0.982 463 H CA 0.262 56.567 56.048 0.428 0.000 1.146 463 H CB -0.217 29.786 29.762 0.402 0.000 1.382 463 H HN 0.259 nan 8.280 nan 0.000 0.577 464 Q N 1.925 121.995 119.800 0.449 0.000 2.314 464 Q HA 0.170 4.517 4.340 0.011 0.000 0.259 464 Q C -0.526 175.697 176.000 0.372 0.000 0.951 464 Q CA -0.412 55.616 55.803 0.375 0.000 0.909 464 Q CB 0.863 29.800 28.738 0.331 0.000 1.236 464 Q HN 0.242 nan 8.270 nan 0.000 0.444 465 E N 3.138 123.501 120.200 0.272 0.000 2.392 465 E HA 0.333 4.690 4.350 0.011 0.000 0.259 465 E C -0.495 176.235 176.600 0.216 0.000 1.108 465 E CA 0.171 56.680 56.400 0.181 0.000 0.916 465 E CB 0.845 30.640 29.700 0.159 0.000 0.989 465 E HN 0.590 nan 8.360 nan 0.000 0.432 466 M N 1.232 120.954 119.600 0.202 0.000 2.433 466 M HA 0.322 4.808 4.480 0.011 0.000 0.290 466 M C -1.293 175.112 176.300 0.175 0.000 1.173 466 M CA -0.906 54.529 55.300 0.224 0.000 0.905 466 M CB 2.356 35.151 32.600 0.325 0.000 1.692 466 M HN 0.154 nan 8.290 nan 0.000 0.462 467 V N 1.725 121.748 119.914 0.182 0.000 2.472 467 V HA 0.458 4.584 4.120 0.011 0.000 0.290 467 V C -0.502 175.683 176.094 0.150 0.000 1.037 467 V CA -0.655 61.777 62.300 0.220 0.000 0.908 467 V CB 1.669 33.693 31.823 0.334 0.000 0.985 467 V HN 0.896 nan 8.190 nan 0.000 0.454 468 N N 2.891 121.678 118.700 0.145 0.000 2.354 468 N HA 0.684 5.431 4.740 0.011 0.000 0.287 468 N C -1.778 173.779 175.510 0.077 0.000 1.016 468 N CA -0.444 52.592 53.050 -0.024 0.000 0.871 468 N CB 1.914 40.414 38.487 0.020 0.000 1.299 468 N HN 0.748 nan 8.380 nan 0.000 0.482 469 Y N 0.832 121.152 120.300 0.032 0.000 2.656 469 Y HA 0.500 5.057 4.550 0.011 0.000 0.334 469 Y C -1.244 174.658 175.900 0.004 0.000 1.179 469 Y CA -1.161 56.952 58.100 0.021 0.000 1.050 469 Y CB 0.739 39.217 38.460 0.030 0.000 1.308 469 Y HN 0.179 nan 8.280 nan 0.000 0.456 470 I N 3.750 124.414 120.570 0.158 0.000 2.312 470 I HA 0.330 4.507 4.170 0.011 0.000 0.291 470 I C -0.556 175.631 176.117 0.116 0.000 1.031 470 I CA -0.280 61.061 61.300 0.068 0.000 1.293 470 I CB 0.627 38.649 38.000 0.038 0.000 1.403 470 I HN 0.426 nan 8.210 nan 0.000 0.484 471 L N 4.918 126.181 121.223 0.067 0.000 2.334 471 L HA 0.567 4.914 4.340 0.011 0.000 0.270 471 L C 0.082 176.956 176.870 0.006 0.000 1.018 471 L CA -0.516 54.367 54.840 0.072 0.000 0.811 471 L CB 2.025 44.129 42.059 0.074 0.000 1.271 471 L HN 0.505 nan 8.230 nan 0.000 0.443 472 S N 0.872 116.583 115.700 0.019 0.000 2.542 472 S HA 0.639 5.115 4.470 0.011 0.000 0.293 472 S C -2.577 172.036 174.600 0.022 0.000 1.089 472 S CA -1.391 56.806 58.200 -0.004 0.000 0.961 472 S CB 2.033 65.250 63.200 0.027 0.000 1.062 472 S HN 0.225 nan 8.310 nan 0.000 0.483 473 P HA 0.476 nan 4.420 nan 0.000 0.271 473 P C -1.232 175.940 177.300 -0.214 0.000 1.238 473 P CA -0.129 62.878 63.100 -0.155 0.000 0.794 473 P CB 0.497 32.042 31.700 -0.258 0.000 0.959 474 A N 0.058 122.710 122.820 -0.281 0.000 2.586 474 A HA 0.679 5.006 4.320 0.011 0.000 0.290 474 A C -1.719 175.633 177.584 -0.386 0.000 1.086 474 A CA -0.502 51.358 52.037 -0.295 0.000 0.665 474 A CB 0.587 19.500 19.000 -0.146 0.000 1.279 474 A HN 0.332 nan 8.150 nan 0.000 0.423 475 F N 0.745 120.602 119.950 -0.154 0.000 2.420 475 F HA 0.689 5.222 4.527 0.010 0.000 0.342 475 F C 0.910 176.588 175.800 -0.203 0.000 1.113 475 F CA -0.022 57.885 58.000 -0.155 0.000 1.059 475 F CB 1.890 40.766 39.000 -0.207 0.000 1.128 475 F HN 0.526 nan 8.300 nan 0.000 0.475 476 R N 1.831 122.345 120.500 0.023 0.000 2.795 476 R HA 0.441 4.788 4.340 0.011 0.000 0.275 476 R C -1.599 174.666 176.300 -0.058 0.000 0.981 476 R CA -1.212 54.828 56.100 -0.100 0.000 0.917 476 R CB 1.744 32.024 30.300 -0.033 0.000 1.202 476 R HN 0.408 nan 8.270 nan 0.000 0.469 477 Y N 1.562 121.875 120.300 0.021 0.000 2.326 477 Y HA 0.119 4.676 4.550 0.011 0.000 0.333 477 Y C 0.672 176.566 175.900 -0.010 0.000 1.240 477 Y CA -0.046 58.057 58.100 0.004 0.000 1.365 477 Y CB 0.757 39.207 38.460 -0.016 0.000 1.289 477 Y HN 0.456 nan 8.280 nan 0.000 0.548 478 Q N 1.407 121.293 119.800 0.143 0.000 2.416 478 Q HA 0.653 5.000 4.340 0.011 0.000 0.281 478 Q C -3.039 172.928 176.000 -0.054 0.000 1.067 478 Q CA -2.404 53.418 55.803 0.032 0.000 0.809 478 Q CB 1.720 30.470 28.738 0.020 0.000 1.418 478 Q HN 0.316 nan 8.270 nan 0.000 0.411 479 P HA 0.059 nan 4.420 nan 0.000 0.268 479 P C -0.940 176.143 177.300 -0.361 0.000 1.208 479 P CA -0.006 62.966 63.100 -0.215 0.000 0.777 479 P CB 0.396 31.984 31.700 -0.187 0.000 0.875 480 D N 2.941 122.980 120.400 -0.602 0.000 2.424 480 D HA -0.003 4.643 4.640 0.011 0.000 0.244 480 D C -1.007 174.686 176.300 -1.011 0.000 1.134 480 D CA -0.917 52.431 54.000 -1.086 0.000 0.881 480 D CB 0.554 40.136 40.800 -2.030 0.000 1.191 480 D HN 0.286 nan 8.370 nan 0.000 0.445 481 P HA -0.130 nan 4.420 nan 0.000 0.218 481 P C 0.536 177.549 177.300 -0.477 0.000 1.148 481 P CA 1.067 63.833 63.100 -0.557 0.000 0.822 481 P CB 0.087 31.497 31.700 -0.482 0.000 0.784 482 W N 0.000 120.903 121.300 -0.661 0.000 2.388 482 W HA 0.000 4.666 4.660 0.011 0.000 0.303 482 W CA 0.000 57.108 57.345 -0.395 0.000 1.226 482 W CB 0.000 29.164 29.460 -0.493 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535