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 3nle_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 3.965 3.960 0.009 0.000 0.244 67 G C 0.000 174.803 174.900 -0.161 0.000 0.946 67 G CA 0.000 45.040 45.100 -0.101 0.000 0.502 68 P HA 0.441 nan 4.420 nan 0.000 0.272 68 P C -1.029 176.197 177.300 -0.123 0.000 1.230 68 P CA -0.199 62.781 63.100 -0.199 0.000 0.788 68 P CB 1.195 32.795 31.700 -0.167 0.000 0.949 69 K N 1.237 121.501 120.400 -0.226 0.000 2.518 69 K HA 0.371 4.696 4.320 0.009 0.000 0.244 69 K C -1.405 174.849 176.600 -0.577 0.000 1.232 69 K CA -0.150 55.958 56.287 -0.298 0.000 1.189 69 K CB -1.398 30.926 32.500 -0.293 0.000 1.737 69 K HN 0.332 nan 8.250 nan 0.000 0.333 70 F N 0.718 120.693 119.950 0.041 0.000 2.626 70 F HA 0.416 4.949 4.527 0.010 0.000 0.311 70 F C -1.960 173.938 175.800 0.163 0.000 1.088 70 F CA -2.535 55.508 58.000 0.072 0.000 0.949 70 F CB 1.590 40.633 39.000 0.072 0.000 1.322 70 F HN 0.127 nan 8.300 nan 0.000 0.461 71 P HA 0.067 nan 4.420 nan 0.000 0.264 71 P C -0.829 176.573 177.300 0.170 0.000 1.193 71 P CA -0.162 63.055 63.100 0.195 0.000 0.763 71 P CB 0.522 32.303 31.700 0.136 0.000 0.810 72 R N 2.995 123.524 120.500 0.048 0.000 2.340 72 R HA 0.366 4.711 4.340 0.009 0.000 0.300 72 R C -1.239 174.946 176.300 -0.191 0.000 1.069 72 R CA -0.397 55.523 56.100 -0.300 0.000 0.984 72 R CB 0.428 30.573 30.300 -0.258 0.000 1.003 72 R HN 0.241 nan 8.270 nan 0.000 0.459 73 V N 5.323 125.085 119.914 -0.253 0.000 2.444 73 V HA 0.326 4.452 4.120 0.009 0.000 0.294 73 V C -0.336 175.671 176.094 -0.145 0.000 1.022 73 V CA -0.756 61.476 62.300 -0.113 0.000 0.850 73 V CB 1.510 33.307 31.823 -0.043 0.000 0.992 73 V HN 0.719 nan 8.190 nan 0.000 0.426 74 K N 3.841 124.175 120.400 -0.110 0.000 2.207 74 K HA 0.435 4.760 4.320 0.009 0.000 0.255 74 K C -0.499 176.023 176.600 -0.131 0.000 0.941 74 K CA -0.686 55.464 56.287 -0.228 0.000 0.825 74 K CB 1.433 33.651 32.500 -0.470 0.000 1.119 74 K HN 0.693 nan 8.250 nan 0.000 0.430 75 N N 4.009 122.622 118.700 -0.146 0.000 2.426 75 N HA 0.086 4.831 4.740 0.009 0.000 0.257 75 N C -0.302 175.168 175.510 -0.067 0.000 1.002 75 N CA -0.280 52.773 53.050 0.006 0.000 0.942 75 N CB 0.490 39.005 38.487 0.046 0.000 1.112 75 N HN 0.682 nan 8.380 nan 0.000 0.499 76 W N 2.071 123.445 121.300 0.123 0.000 2.770 76 W HA 0.133 4.798 4.660 0.009 0.000 0.256 76 W C 2.085 178.651 176.519 0.078 0.000 1.291 76 W CA -0.116 57.294 57.345 0.107 0.000 1.396 76 W CB 0.338 29.883 29.460 0.141 0.000 1.114 76 W HN 0.659 nan 8.180 nan 0.000 0.637 77 E N 0.398 120.740 120.200 0.235 0.000 2.076 77 E HA -0.116 4.240 4.350 0.009 0.000 0.190 77 E C 1.729 178.353 176.600 0.041 0.000 0.979 77 E CA 1.021 57.457 56.400 0.061 0.000 0.807 77 E CB -0.160 29.524 29.700 -0.026 0.000 0.761 77 E HN 0.269 nan 8.360 nan 0.000 0.454 78 L N -1.208 120.036 121.223 0.036 0.000 2.515 78 L HA 0.302 4.647 4.340 0.009 0.000 0.223 78 L C 1.546 178.397 176.870 -0.032 0.000 1.079 78 L CA 0.485 55.327 54.840 0.004 0.000 0.857 78 L CB 0.654 42.719 42.059 0.011 0.000 1.050 78 L HN 0.425 nan 8.230 nan 0.000 0.476 79 G N 0.380 109.134 108.800 -0.076 0.000 2.176 79 G HA2 -0.288 3.678 3.960 0.009 0.000 0.253 79 G HA3 -0.288 3.678 3.960 0.009 0.000 0.253 79 G C 0.364 175.165 174.900 -0.164 0.000 0.979 79 G CA 0.355 45.368 45.100 -0.146 0.000 0.641 79 G HN 0.428 nan 8.290 nan 0.000 0.530 80 S N 0.289 115.914 115.700 -0.125 0.000 2.610 80 S HA 0.811 5.286 4.470 0.009 0.000 0.273 80 S C 0.056 174.569 174.600 -0.146 0.000 1.274 80 S CA -0.682 57.454 58.200 -0.107 0.000 1.023 80 S CB 2.066 65.229 63.200 -0.061 0.000 0.962 80 S HN 0.519 nan 8.310 nan 0.000 0.523 81 I N 2.096 122.585 120.570 -0.134 0.000 2.608 81 I HA 0.547 4.722 4.170 0.009 0.000 0.295 81 I C 0.237 176.261 176.117 -0.156 0.000 1.049 81 I CA -0.320 60.867 61.300 -0.188 0.000 1.063 81 I CB 1.707 39.584 38.000 -0.205 0.000 1.248 81 I HN 1.038 nan 8.210 nan 0.000 0.424 82 T N 1.747 116.174 114.554 -0.213 0.000 2.865 82 T HA 0.709 5.064 4.350 0.009 0.000 0.294 82 T C -1.311 173.209 174.700 -0.302 0.000 1.119 82 T CA -0.675 61.342 62.100 -0.139 0.000 1.007 82 T CB 1.990 70.822 68.868 -0.060 0.000 1.225 82 T HN 0.273 nan 8.240 nan 0.000 0.515 83 Y N 0.170 120.462 120.300 -0.014 0.000 2.393 83 Y HA 0.482 5.037 4.550 0.009 0.000 0.341 83 Y C 0.052 175.926 175.900 -0.044 0.000 0.988 83 Y CA -0.959 57.144 58.100 0.004 0.000 1.078 83 Y CB 1.712 40.190 38.460 0.030 0.000 1.203 83 Y HN 0.709 nan 8.280 nan 0.000 0.453 84 D N 1.905 122.377 120.400 0.120 0.000 2.339 84 D HA 0.071 4.716 4.640 0.009 0.000 0.241 84 D C 0.721 176.958 176.300 -0.104 0.000 1.183 84 D CA 0.139 54.156 54.000 0.028 0.000 0.859 84 D CB 1.261 42.112 40.800 0.086 0.000 1.067 84 D HN 0.809 nan 8.370 nan 0.000 0.484 85 T N 1.128 115.496 114.554 -0.310 0.000 3.037 85 T HA -0.053 4.302 4.350 0.009 0.000 0.251 85 T C 1.864 176.380 174.700 -0.307 0.000 1.079 85 T CA -0.212 61.511 62.100 -0.628 0.000 1.067 85 T CB 0.081 68.441 68.868 -0.847 0.000 0.948 85 T HN 0.259 nan 8.240 nan 0.000 0.496 86 L N 2.438 123.550 121.223 -0.186 0.000 2.131 86 L HA 0.038 4.383 4.340 0.009 0.000 0.210 86 L C 2.662 179.375 176.870 -0.261 0.000 1.092 86 L CA 1.321 56.089 54.840 -0.121 0.000 0.759 86 L CB -0.936 41.138 42.059 0.025 0.000 0.903 86 L HN 0.668 nan 8.230 nan 0.000 0.435 87 C N -1.442 117.522 119.300 -0.559 0.000 2.409 87 C HA -0.022 4.443 4.460 0.009 0.000 0.284 87 C C 2.807 177.587 174.990 -0.349 0.000 1.354 87 C CA 0.199 58.646 59.018 -0.952 0.000 1.787 87 C CB -2.260 24.919 27.740 -0.935 0.000 1.900 87 C HN 0.587 nan 8.230 nan 0.000 0.520 88 A N 0.126 122.868 122.820 -0.130 0.000 2.070 88 A HA -0.128 4.197 4.320 0.009 0.000 0.220 88 A C 2.226 179.799 177.584 -0.017 0.000 1.159 88 A CA 1.676 53.711 52.037 -0.002 0.000 0.656 88 A CB -0.436 18.634 19.000 0.116 0.000 0.800 88 A HN 0.679 nan 8.150 nan 0.000 0.453 89 Q N 0.006 119.782 119.800 -0.040 0.000 2.451 89 Q HA 0.087 4.433 4.340 0.009 0.000 0.206 89 Q C 0.834 176.851 176.000 0.029 0.000 0.947 89 Q CA 0.358 56.164 55.803 0.006 0.000 0.937 89 Q CB -0.497 28.253 28.738 0.020 0.000 1.025 89 Q HN 0.502 nan 8.270 nan 0.000 0.511 90 S N 1.188 116.894 115.700 0.010 0.000 2.525 90 S HA 0.009 4.485 4.470 0.009 0.000 0.285 90 S C 0.791 175.421 174.600 0.050 0.000 1.283 90 S CA 0.074 58.311 58.200 0.061 0.000 1.072 90 S CB 0.365 63.605 63.200 0.067 0.000 0.867 90 S HN 0.143 nan 8.310 nan 0.000 0.492 91 Q N 2.711 122.547 119.800 0.061 0.000 2.194 91 Q HA 0.213 4.559 4.340 0.009 0.000 0.214 91 Q C -0.220 175.808 176.000 0.047 0.000 0.838 91 Q CA 0.048 55.880 55.803 0.050 0.000 0.972 91 Q CB 0.794 29.564 28.738 0.053 0.000 1.131 91 Q HN 0.811 nan 8.270 nan 0.000 0.498 92 Q N 0.863 120.695 119.800 0.054 0.000 2.305 92 Q HA 0.214 4.559 4.340 0.009 0.000 0.271 92 Q C -1.503 174.527 176.000 0.051 0.000 1.046 92 Q CA -0.512 55.319 55.803 0.047 0.000 0.798 92 Q CB 1.601 30.365 28.738 0.044 0.000 1.286 92 Q HN -0.101 nan 8.270 nan 0.000 0.435 93 D N 2.585 123.009 120.400 0.040 0.000 2.389 93 D HA 0.260 4.906 4.640 0.009 0.000 0.247 93 D C 0.323 176.646 176.300 0.040 0.000 1.128 93 D CA 0.372 54.396 54.000 0.039 0.000 0.884 93 D CB 1.334 42.152 40.800 0.029 0.000 1.194 93 D HN 0.684 nan 8.370 nan 0.000 0.441 94 G N 1.501 110.328 108.800 0.046 0.000 2.508 94 G HA2 0.307 4.272 3.960 0.009 0.000 0.278 94 G HA3 0.307 4.272 3.960 0.009 0.000 0.278 94 G C -1.384 173.534 174.900 0.029 0.000 1.389 94 G CA -0.561 44.561 45.100 0.038 0.000 1.050 94 G HN 0.378 nan 8.290 nan 0.000 0.522 95 P HA 0.215 nan 4.420 nan 0.000 0.257 95 P C 0.127 177.439 177.300 0.021 0.000 1.241 95 P CA -0.154 62.958 63.100 0.020 0.000 0.816 95 P CB 0.201 31.911 31.700 0.016 0.000 1.150 96 C N 0.897 120.212 119.300 0.025 0.000 2.520 96 C HA 0.619 5.085 4.460 0.009 0.000 0.376 96 C C 1.079 176.081 174.990 0.020 0.000 1.268 96 C CA 0.137 59.169 59.018 0.023 0.000 2.414 96 C CB 0.935 28.692 27.740 0.028 0.000 2.521 96 C HN 0.390 nan 8.230 nan 0.000 0.618 97 T N -1.271 113.293 114.554 0.016 0.000 2.865 97 T HA 0.446 4.801 4.350 0.009 0.000 0.294 97 T C -2.321 172.385 174.700 0.010 0.000 1.119 97 T CA -1.160 60.947 62.100 0.013 0.000 1.007 97 T CB 1.194 70.067 68.868 0.010 0.000 1.225 97 T HN 0.283 nan 8.240 nan 0.000 0.515 98 P HA 0.003 nan 4.420 nan 0.000 0.217 98 P C 1.471 178.773 177.300 0.004 0.000 1.148 98 P CA 0.966 64.069 63.100 0.006 0.000 0.828 98 P CB 0.103 31.805 31.700 0.004 0.000 0.783 99 R N -0.941 119.561 120.500 0.004 0.000 2.115 99 R HA 0.015 4.360 4.340 0.009 0.000 0.226 99 R C 0.833 177.134 176.300 0.002 0.000 1.100 99 R CA 0.784 56.885 56.100 0.002 0.000 0.980 99 R CB -0.030 30.272 30.300 0.002 0.000 0.875 99 R HN 0.213 nan 8.270 nan 0.000 0.445 100 R N -0.149 120.354 120.500 0.004 0.000 2.561 100 R HA 0.142 4.487 4.340 0.009 0.000 0.266 100 R C -1.645 174.659 176.300 0.006 0.000 1.091 100 R CA -0.725 55.377 56.100 0.003 0.000 0.927 100 R CB 0.236 30.537 30.300 0.003 0.000 1.240 100 R HN 0.013 nan 8.270 nan 0.000 0.449 101 C N 4.160 123.463 119.300 0.004 0.000 2.347 101 C HA 0.521 4.986 4.460 0.009 0.000 0.353 101 C C 0.326 175.323 174.990 0.012 0.000 1.273 101 C CA -0.543 58.480 59.018 0.008 0.000 1.861 101 C CB -0.572 27.169 27.740 0.001 0.000 2.420 101 C HN 0.679 nan 8.230 nan 0.000 0.542 102 L N 6.303 127.537 121.223 0.019 0.000 3.017 102 L HA 0.335 4.681 4.340 0.009 0.000 0.255 102 L C 2.002 178.892 176.870 0.033 0.000 1.247 102 L CA 0.687 55.541 54.840 0.023 0.000 1.038 102 L CB -0.285 41.786 42.059 0.019 0.000 1.380 102 L HN 1.045 nan 8.230 nan 0.000 0.548 103 G N -0.448 108.375 108.800 0.037 0.000 2.448 103 G HA2 -0.260 3.705 3.960 0.009 0.000 0.219 103 G HA3 -0.260 3.705 3.960 0.009 0.000 0.219 103 G C 1.520 176.472 174.900 0.086 0.000 1.127 103 G CA 1.134 46.267 45.100 0.055 0.000 0.766 103 G HN 0.516 nan 8.290 nan 0.000 0.552 104 S N -0.166 115.584 115.700 0.082 0.000 2.562 104 S HA 0.292 4.767 4.470 0.009 0.000 0.221 104 S C 0.934 175.603 174.600 0.114 0.000 0.975 104 S CA -0.470 57.798 58.200 0.112 0.000 0.918 104 S CB -0.255 62.994 63.200 0.081 0.000 0.772 104 S HN 0.187 nan 8.310 nan 0.000 0.531 105 L N 1.789 123.061 121.223 0.082 0.000 2.380 105 L HA 0.285 4.630 4.340 0.009 0.000 0.273 105 L C 1.447 178.371 176.870 0.090 0.000 1.138 105 L CA -0.659 54.222 54.840 0.069 0.000 0.832 105 L CB 0.835 42.915 42.059 0.036 0.000 1.124 105 L HN -0.016 nan 8.230 nan 0.000 0.454 106 V N 3.624 123.597 119.914 0.098 0.000 2.323 106 V HA -0.126 4.000 4.120 0.009 0.000 0.244 106 V C 0.974 177.063 176.094 -0.008 0.000 1.041 106 V CA 1.142 63.517 62.300 0.126 0.000 1.025 106 V CB -0.177 31.724 31.823 0.130 0.000 0.656 106 V HN 0.498 nan 8.190 nan 0.000 0.451 107 L N 2.521 123.720 121.223 -0.040 0.000 2.264 107 L HA 0.389 4.734 4.340 0.009 0.000 0.289 107 L C -1.721 175.134 176.870 -0.025 0.000 1.044 107 L CA -1.356 53.442 54.840 -0.071 0.000 0.807 107 L CB 1.152 43.164 42.059 -0.079 0.000 1.192 107 L HN 0.279 nan 8.230 nan 0.000 0.425 122 A N 0.654 123.480 122.820 0.010 0.000 1.933 122 A HA -0.178 4.147 4.320 0.009 0.000 0.218 122 A C 1.864 179.454 177.584 0.009 0.000 1.175 122 A CA 2.147 54.191 52.037 0.012 0.000 0.628 122 A CB -0.438 18.568 19.000 0.009 0.000 0.814 122 A HN 0.791 nan 8.150 nan 0.000 0.444 123 E N -0.506 119.698 120.200 0.007 0.000 2.058 123 E HA -0.340 4.015 4.350 0.009 0.000 0.194 123 E C 2.150 178.756 176.600 0.010 0.000 0.997 123 E CA 1.860 58.263 56.400 0.006 0.000 0.801 123 E CB -0.181 29.522 29.700 0.005 0.000 0.746 123 E HN 0.622 nan 8.360 nan 0.000 0.450 124 Q N 0.761 120.569 119.800 0.013 0.000 2.079 124 Q HA -0.079 4.266 4.340 0.009 0.000 0.200 124 Q C 2.263 178.279 176.000 0.026 0.000 0.974 124 Q CA 1.198 57.012 55.803 0.018 0.000 0.840 124 Q CB -0.370 28.377 28.738 0.016 0.000 0.898 124 Q HN 0.429 nan 8.270 nan 0.000 0.430 125 L N -0.504 120.736 121.223 0.029 0.000 2.017 125 L HA -0.162 4.184 4.340 0.009 0.000 0.208 125 L C 1.846 178.740 176.870 0.041 0.000 1.073 125 L CA 0.968 55.837 54.840 0.048 0.000 0.745 125 L CB -0.313 41.781 42.059 0.058 0.000 0.894 125 L HN 0.359 nan 8.230 nan 0.000 0.432 126 L N -0.095 121.133 121.223 0.010 0.000 2.079 126 L HA -0.199 4.147 4.340 0.009 0.000 0.210 126 L C 2.994 179.861 176.870 -0.004 0.000 1.081 126 L CA 2.197 57.023 54.840 -0.023 0.000 0.752 126 L CB -1.493 40.550 42.059 -0.028 0.000 0.896 126 L HN 0.464 nan 8.230 nan 0.000 0.433 127 S N -1.260 114.449 115.700 0.016 0.000 2.368 127 S HA -0.225 4.251 4.470 0.009 0.000 0.224 127 S C 1.826 176.460 174.600 0.057 0.000 1.029 127 S CA 0.893 59.111 58.200 0.030 0.000 0.988 127 S CB -0.377 62.840 63.200 0.028 0.000 0.838 127 S HN 0.504 nan 8.310 nan 0.000 0.462 128 Q N 1.080 120.920 119.800 0.068 0.000 2.119 128 Q HA 0.079 4.425 4.340 0.009 0.000 0.201 128 Q C 2.632 178.725 176.000 0.156 0.000 0.972 128 Q CA 1.355 57.220 55.803 0.104 0.000 0.847 128 Q CB -0.512 28.279 28.738 0.089 0.000 0.903 128 Q HN 0.778 nan 8.270 nan 0.000 0.433 129 A N 1.288 124.179 122.820 0.117 0.000 1.873 129 A HA -0.184 4.142 4.320 0.009 0.000 0.215 129 A C 2.002 179.654 177.584 0.114 0.000 1.186 129 A CA 1.191 53.289 52.037 0.102 0.000 0.616 129 A CB -0.374 18.479 19.000 -0.246 0.000 0.823 129 A HN 0.195 nan 8.150 nan 0.000 0.442 130 R N -0.540 119.991 120.500 0.052 0.000 2.083 130 R HA -0.188 4.158 4.340 0.009 0.000 0.237 130 R C 2.049 178.425 176.300 0.128 0.000 1.137 130 R CA 1.749 57.889 56.100 0.068 0.000 0.951 130 R CB -0.543 29.774 30.300 0.029 0.000 0.851 130 R HN 0.731 nan 8.270 nan 0.000 0.434 131 D N 0.052 120.535 120.400 0.137 0.000 2.104 131 D HA -0.224 4.421 4.640 0.009 0.000 0.194 131 D C 1.670 178.094 176.300 0.207 0.000 0.994 131 D CA 1.213 55.305 54.000 0.153 0.000 0.830 131 D CB -0.094 40.792 40.800 0.144 0.000 0.959 131 D HN 0.160 nan 8.370 nan 0.000 0.452 132 F N 0.662 120.699 119.950 0.146 0.000 2.146 132 F HA -0.077 4.455 4.527 0.008 0.000 0.298 132 F C 1.912 177.854 175.800 0.236 0.000 1.096 132 F CA 0.975 59.096 58.000 0.202 0.000 1.275 132 F CB -0.155 38.971 39.000 0.210 0.000 1.008 132 F HN 0.007 nan 8.300 nan 0.000 0.480 133 I N 0.971 121.597 120.570 0.094 0.000 2.286 133 I HA -0.300 3.876 4.170 0.009 0.000 0.248 133 I C 1.955 178.133 176.117 0.103 0.000 1.115 133 I CA 1.167 62.523 61.300 0.094 0.000 1.392 133 I CB -1.676 36.474 38.000 0.250 0.000 1.065 133 I HN 0.232 nan 8.210 nan 0.000 0.418 134 N N 0.967 119.743 118.700 0.126 0.000 2.120 134 N HA -0.192 4.554 4.740 0.009 0.000 0.188 134 N C 1.837 177.297 175.510 -0.083 0.000 1.024 134 N CA 1.109 54.203 53.050 0.073 0.000 0.852 134 N CB -0.369 38.203 38.487 0.141 0.000 1.003 134 N HN 0.500 nan 8.380 nan 0.000 0.424 135 Q N -0.554 119.203 119.800 -0.072 0.000 2.061 135 Q HA -0.187 4.159 4.340 0.009 0.000 0.204 135 Q C 1.809 177.586 176.000 -0.372 0.000 0.984 135 Q CA 1.322 57.078 55.803 -0.079 0.000 0.846 135 Q CB -0.283 28.529 28.738 0.124 0.000 0.902 135 Q HN 0.454 nan 8.270 nan 0.000 0.421 136 Y N 0.100 119.939 120.300 -0.768 0.000 2.114 136 Y HA -0.300 4.254 4.550 0.008 0.000 0.284 136 Y C 1.790 177.156 175.900 -0.891 0.000 1.143 136 Y CA 1.641 59.035 58.100 -1.176 0.000 1.135 136 Y CB -0.511 37.335 38.460 -1.023 0.000 0.980 136 Y HN 0.090 nan 8.280 nan 0.000 0.499 137 Y N -0.187 119.722 120.300 -0.653 0.000 2.274 137 Y HA -0.222 4.334 4.550 0.010 0.000 0.290 137 Y C 2.762 178.334 175.900 -0.546 0.000 1.145 137 Y CA 1.727 59.415 58.100 -0.687 0.000 1.203 137 Y CB -0.634 37.284 38.460 -0.904 0.000 0.984 137 Y HN 0.088 nan 8.280 nan 0.000 0.533 138 S N -0.541 114.955 115.700 -0.340 0.000 2.368 138 S HA -0.239 4.236 4.470 0.009 0.000 0.225 138 S C 2.244 176.680 174.600 -0.273 0.000 1.030 138 S CA 1.504 59.564 58.200 -0.233 0.000 0.999 138 S CB -0.716 62.399 63.200 -0.141 0.000 0.844 138 S HN 0.640 nan 8.310 nan 0.000 0.459 139 S N 2.310 117.760 115.700 -0.415 0.000 2.423 139 S HA -0.019 4.457 4.470 0.009 0.000 0.231 139 S C 1.643 176.012 174.600 -0.385 0.000 1.014 139 S CA 0.937 58.921 58.200 -0.359 0.000 0.965 139 S CB -0.786 62.138 63.200 -0.460 0.000 0.785 139 S HN 0.737 nan 8.310 nan 0.000 0.495 140 I N -3.073 117.162 120.570 -0.558 0.000 3.875 140 I HA 0.392 4.568 4.170 0.009 0.000 0.329 140 I C -0.268 175.689 176.117 -0.266 0.000 1.295 140 I CA -0.471 60.565 61.300 -0.441 0.000 1.129 140 I CB -0.084 37.538 38.000 -0.630 0.000 1.008 140 I HN -0.116 nan 8.210 nan 0.000 0.413 141 K N 1.956 122.223 120.400 -0.223 0.000 3.125 141 K HA -0.144 4.181 4.320 0.009 0.000 0.268 141 K C -0.136 176.413 176.600 -0.085 0.000 1.078 141 K CA 0.452 56.662 56.287 -0.128 0.000 0.775 141 K CB -1.640 30.805 32.500 -0.092 0.000 1.253 141 K HN 0.534 nan 8.250 nan 0.000 0.486 142 R N -0.367 120.088 120.500 -0.074 0.000 2.690 142 R HA 0.108 4.453 4.340 0.009 0.000 0.419 142 R C 0.099 176.425 176.300 0.044 0.000 1.090 142 R CA -0.277 55.837 56.100 0.023 0.000 1.064 142 R CB 0.847 31.218 30.300 0.118 0.000 1.391 142 R HN 0.170 nan 8.270 nan 0.000 0.586 143 S N -0.256 115.436 115.700 -0.012 0.000 2.533 143 S HA 0.334 4.810 4.470 0.009 0.000 0.282 143 S C 1.305 175.988 174.600 0.138 0.000 1.304 143 S CA 1.298 59.517 58.200 0.031 0.000 1.063 143 S CB 0.436 63.629 63.200 -0.012 0.000 0.881 143 S HN 0.738 nan 8.310 nan 0.000 0.493 144 G N 3.151 112.142 108.800 0.318 0.000 2.179 144 G HA2 -0.284 3.681 3.960 0.009 0.000 0.260 144 G HA3 -0.284 3.681 3.960 0.009 0.000 0.260 144 G C 0.290 175.205 174.900 0.025 0.000 0.977 144 G CA 0.466 45.624 45.100 0.095 0.000 0.641 144 G HN 1.530 nan 8.290 nan 0.000 0.533 145 S N -0.741 114.989 115.700 0.050 0.000 2.634 145 S HA 0.462 4.937 4.470 0.009 0.000 0.261 145 S C 1.363 175.936 174.600 -0.045 0.000 1.271 145 S CA 0.738 58.940 58.200 0.004 0.000 0.985 145 S CB 1.432 64.647 63.200 0.024 0.000 0.968 145 S HN 0.565 nan 8.310 nan 0.000 0.568 146 Q N 0.559 120.337 119.800 -0.038 0.000 2.084 146 Q HA -0.122 4.224 4.340 0.009 0.000 0.202 146 Q C 2.226 178.186 176.000 -0.067 0.000 0.978 146 Q CA 1.593 57.365 55.803 -0.051 0.000 0.844 146 Q CB -0.803 27.919 28.738 -0.026 0.000 0.898 146 Q HN 0.929 nan 8.270 nan 0.000 0.426 147 A N 0.262 123.056 122.820 -0.044 0.000 1.933 147 A HA -0.249 4.076 4.320 0.009 0.000 0.218 147 A C 1.921 179.352 177.584 -0.255 0.000 1.175 147 A CA 1.692 53.705 52.037 -0.040 0.000 0.628 147 A CB -1.072 17.985 19.000 0.095 0.000 0.814 147 A HN 0.717 nan 8.150 nan 0.000 0.444 148 H N -0.693 118.002 119.070 -0.625 0.000 2.293 148 H HA -0.121 4.441 4.556 0.009 0.000 0.300 148 H C 1.912 176.949 175.328 -0.486 0.000 1.082 148 H CA 1.339 56.773 56.048 -1.024 0.000 1.308 148 H CB 0.121 29.439 29.762 -0.739 0.000 1.375 148 H HN 0.426 nan 8.280 nan 0.000 0.495 149 E N 0.738 120.726 120.200 -0.354 0.000 2.110 149 E HA -0.154 4.202 4.350 0.009 0.000 0.193 149 E C 2.125 178.620 176.600 -0.175 0.000 0.988 149 E CA 0.858 57.080 56.400 -0.297 0.000 0.804 149 E CB -0.153 29.418 29.700 -0.216 0.000 0.745 149 E HN 0.682 nan 8.360 nan 0.000 0.458 150 E N 0.471 120.595 120.200 -0.126 0.000 2.077 150 E HA -0.195 4.161 4.350 0.009 0.000 0.193 150 E C 2.194 178.772 176.600 -0.036 0.000 0.989 150 E CA 0.895 57.257 56.400 -0.063 0.000 0.800 150 E CB -0.055 29.627 29.700 -0.031 0.000 0.746 150 E HN -0.058 nan 8.360 nan 0.000 0.452 151 R N 1.208 121.685 120.500 -0.039 0.000 2.081 151 R HA -0.103 4.242 4.340 0.009 0.000 0.235 151 R C 2.138 178.451 176.300 0.021 0.000 1.131 151 R CA 1.124 57.251 56.100 0.045 0.000 0.960 151 R CB -0.571 29.826 30.300 0.162 0.000 0.856 151 R HN 0.133 nan 8.270 nan 0.000 0.436 152 L N 0.223 121.422 121.223 -0.039 0.000 2.042 152 L HA -0.245 4.101 4.340 0.009 0.000 0.210 152 L C 2.602 179.435 176.870 -0.062 0.000 1.076 152 L CA 1.826 56.630 54.840 -0.060 0.000 0.749 152 L CB -0.431 41.548 42.059 -0.133 0.000 0.893 152 L HN 0.363 nan 8.230 nan 0.000 0.432 153 Q N -0.690 119.074 119.800 -0.061 0.000 2.119 153 Q HA -0.259 4.087 4.340 0.009 0.000 0.201 153 Q C 2.135 178.123 176.000 -0.019 0.000 0.972 153 Q CA 1.562 57.339 55.803 -0.043 0.000 0.847 153 Q CB -0.081 28.632 28.738 -0.042 0.000 0.903 153 Q HN 0.488 nan 8.270 nan 0.000 0.433 154 E N 0.173 120.372 120.200 -0.001 0.000 2.106 154 E HA -0.165 4.190 4.350 0.009 0.000 0.192 154 E C 1.926 178.543 176.600 0.028 0.000 0.984 154 E CA 1.008 57.425 56.400 0.029 0.000 0.806 154 E CB 0.221 29.955 29.700 0.057 0.000 0.750 154 E HN 0.128 nan 8.360 nan 0.000 0.458 155 V N 2.381 122.289 119.914 -0.011 0.000 2.270 155 V HA -0.275 3.850 4.120 0.009 0.000 0.245 155 V C 2.382 178.415 176.094 -0.102 0.000 1.043 155 V CA 2.338 64.579 62.300 -0.098 0.000 1.014 155 V CB -0.727 30.928 31.823 -0.281 0.000 0.645 155 V HN 0.463 nan 8.190 nan 0.000 0.447 156 E N 1.296 121.445 120.200 -0.085 0.000 2.150 156 E HA -0.171 4.184 4.350 0.009 0.000 0.193 156 E C 2.166 178.755 176.600 -0.018 0.000 0.985 156 E CA 1.388 57.753 56.400 -0.058 0.000 0.814 156 E CB -0.447 29.221 29.700 -0.053 0.000 0.752 156 E HN 0.513 nan 8.360 nan 0.000 0.466 157 A N 1.801 124.618 122.820 -0.005 0.000 1.902 157 A HA -0.244 4.081 4.320 0.009 0.000 0.217 157 A C 2.135 179.740 177.584 0.034 0.000 1.181 157 A CA 1.659 53.705 52.037 0.014 0.000 0.623 157 A CB -0.548 18.462 19.000 0.017 0.000 0.818 157 A HN 0.381 nan 8.150 nan 0.000 0.443 158 E N -0.343 119.889 120.200 0.053 0.000 2.072 158 E HA -0.123 4.232 4.350 0.009 0.000 0.191 158 E C 1.840 178.491 176.600 0.085 0.000 0.985 158 E CA 1.378 57.834 56.400 0.093 0.000 0.801 158 E CB -0.076 29.718 29.700 0.158 0.000 0.750 158 E HN 0.340 nan 8.360 nan 0.000 0.452 159 V N 1.032 120.984 119.914 0.063 0.000 2.515 159 V HA -0.218 3.908 4.120 0.009 0.000 0.250 159 V C 2.343 178.458 176.094 0.034 0.000 1.058 159 V CA 1.531 63.863 62.300 0.053 0.000 1.064 159 V CB -0.622 31.217 31.823 0.026 0.000 0.675 159 V HN 0.391 nan 8.190 nan 0.000 0.461 160 A N 1.045 123.879 122.820 0.024 0.000 1.883 160 A HA -0.225 4.101 4.320 0.009 0.000 0.217 160 A C 2.545 180.144 177.584 0.025 0.000 1.186 160 A CA 2.525 54.574 52.037 0.019 0.000 0.624 160 A CB -0.743 18.265 19.000 0.012 0.000 0.822 160 A HN 0.678 nan 8.150 nan 0.000 0.444 161 S N -1.267 114.453 115.700 0.034 0.000 2.425 161 S HA -0.077 4.399 4.470 0.009 0.000 0.225 161 S C 1.688 176.313 174.600 0.042 0.000 1.024 161 S CA 1.673 59.895 58.200 0.036 0.000 0.951 161 S CB -0.666 62.559 63.200 0.041 0.000 0.796 161 S HN 0.810 nan 8.310 nan 0.000 0.498 162 T N -4.020 110.565 114.554 0.051 0.000 2.959 162 T HA 0.548 4.903 4.350 0.009 0.000 0.254 162 T C 1.657 176.381 174.700 0.040 0.000 1.003 162 T CA 0.766 62.898 62.100 0.054 0.000 0.950 162 T CB 0.114 69.030 68.868 0.080 0.000 1.090 162 T HN 1.122 nan 8.240 nan 0.000 0.503 163 G N 0.471 109.293 108.800 0.037 0.000 2.205 163 G HA2 -0.233 3.732 3.960 0.009 0.000 0.261 163 G HA3 -0.233 3.732 3.960 0.009 0.000 0.261 163 G C 0.229 175.147 174.900 0.030 0.000 0.980 163 G CA 0.632 45.749 45.100 0.028 0.000 0.632 163 G HN 0.963 nan 8.290 nan 0.000 0.533 164 T N -1.232 113.342 114.554 0.034 0.000 2.716 164 T HA 0.731 5.086 4.350 0.009 0.000 0.286 164 T C -1.091 173.660 174.700 0.086 0.000 1.052 164 T CA 0.337 62.444 62.100 0.012 0.000 1.024 164 T CB 1.566 70.358 68.868 -0.126 0.000 1.349 164 T HN 1.418 nan 8.240 nan 0.000 0.525 165 Y N -0.800 119.370 120.300 -0.216 0.000 2.689 165 Y HA 0.764 5.320 4.550 0.009 0.000 0.333 165 Y C -1.296 174.372 175.900 -0.386 0.000 1.190 165 Y CA -1.174 56.823 58.100 -0.172 0.000 1.063 165 Y CB 0.983 39.427 38.460 -0.026 0.000 1.294 165 Y HN 0.652 nan 8.280 nan 0.000 0.466 166 H N 1.437 120.490 119.070 -0.030 0.000 2.637 166 H HA 0.527 5.088 4.556 0.009 0.000 0.363 166 H C -1.095 174.235 175.328 0.004 0.000 1.131 166 H CA -0.823 55.160 56.048 -0.108 0.000 1.183 166 H CB 2.578 32.335 29.762 -0.008 0.000 1.637 166 H HN 0.619 nan 8.280 nan 0.000 0.531 167 L N 2.376 123.648 121.223 0.082 0.000 2.375 167 L HA 0.351 4.696 4.340 0.009 0.000 0.271 167 L C 0.987 177.922 176.870 0.109 0.000 1.107 167 L CA -0.542 54.375 54.840 0.128 0.000 0.806 167 L CB 0.745 42.858 42.059 0.090 0.000 1.146 167 L HN 0.366 nan 8.230 nan 0.000 0.447 168 R N 1.177 121.725 120.500 0.079 0.000 2.679 168 R HA 0.001 4.347 4.340 0.009 0.000 0.269 168 R C 1.154 177.452 176.300 -0.004 0.000 1.076 168 R CA -0.344 55.774 56.100 0.030 0.000 1.160 168 R CB 0.687 30.989 30.300 0.005 0.000 1.054 168 R HN 0.668 nan 8.270 nan 0.000 0.507 169 E N 1.251 121.449 120.200 -0.003 0.000 2.070 169 E HA -0.267 4.088 4.350 0.009 0.000 0.197 169 E C 1.466 178.057 176.600 -0.016 0.000 1.004 169 E CA 2.259 58.651 56.400 -0.014 0.000 0.805 169 E CB 0.074 29.770 29.700 -0.006 0.000 0.744 169 E HN 0.688 nan 8.360 nan 0.000 0.451 170 S N -0.047 115.644 115.700 -0.014 0.000 2.406 170 S HA -0.131 4.344 4.470 0.009 0.000 0.228 170 S C 1.742 176.332 174.600 -0.017 0.000 1.020 170 S CA 1.053 59.268 58.200 0.025 0.000 0.965 170 S CB -0.231 63.020 63.200 0.085 0.000 0.798 170 S HN 0.340 nan 8.310 nan 0.000 0.488 171 E N 1.086 121.142 120.200 -0.241 0.000 2.077 171 E HA -0.090 4.265 4.350 0.009 0.000 0.193 171 E C 2.033 178.738 176.600 0.175 0.000 0.989 171 E CA 1.195 57.464 56.400 -0.219 0.000 0.800 171 E CB -0.373 29.200 29.700 -0.212 0.000 0.746 171 E HN 0.437 nan 8.360 nan 0.000 0.452 172 L N 0.922 122.172 121.223 0.045 0.000 2.046 172 L HA -0.168 4.177 4.340 0.009 0.000 0.208 172 L C 2.212 179.070 176.870 -0.019 0.000 1.077 172 L CA 1.412 56.226 54.840 -0.044 0.000 0.747 172 L CB -0.332 41.647 42.059 -0.133 0.000 0.896 172 L HN -0.052 nan 8.230 nan 0.000 0.432 173 V N -0.451 119.481 119.914 0.030 0.000 2.261 173 V HA -0.319 3.806 4.120 0.009 0.000 0.246 173 V C 2.336 178.518 176.094 0.148 0.000 1.047 173 V CA 2.175 64.506 62.300 0.050 0.000 1.015 173 V CB -0.969 30.884 31.823 0.049 0.000 0.642 173 V HN 0.578 nan 8.190 nan 0.000 0.446 174 F N 2.089 122.114 119.950 0.126 0.000 2.091 174 F HA -0.136 4.396 4.527 0.008 0.000 0.299 174 F C 2.154 178.086 175.800 0.221 0.000 1.103 174 F CA 1.934 60.060 58.000 0.209 0.000 1.228 174 F CB -0.961 38.226 39.000 0.311 0.000 0.984 174 F HN 0.127 nan 8.300 nan 0.000 0.477 175 G N -0.401 108.479 108.800 0.133 0.000 2.418 175 G HA2 -0.188 3.778 3.960 0.009 0.000 0.217 175 G HA3 -0.188 3.778 3.960 0.009 0.000 0.217 175 G C 1.814 176.587 174.900 -0.210 0.000 1.158 175 G CA 0.857 45.934 45.100 -0.038 0.000 0.771 175 G HN 0.662 nan 8.290 nan 0.000 0.545 176 A N 0.900 123.625 122.820 -0.158 0.000 1.902 176 A HA 0.001 4.327 4.320 0.009 0.000 0.217 176 A C 2.307 179.881 177.584 -0.017 0.000 1.181 176 A CA 1.958 53.909 52.037 -0.144 0.000 0.623 176 A CB -0.354 18.588 19.000 -0.097 0.000 0.818 176 A HN 0.377 nan 8.150 nan 0.000 0.443 177 K N -1.070 119.359 120.400 0.049 0.000 2.057 177 K HA -0.193 4.133 4.320 0.009 0.000 0.207 177 K C 2.351 178.997 176.600 0.077 0.000 1.049 177 K CA 1.603 58.020 56.287 0.217 0.000 0.931 177 K CB -0.125 32.556 32.500 0.302 0.000 0.714 177 K HN 0.436 nan 8.250 nan 0.000 0.440 178 Q N 0.713 120.381 119.800 -0.220 0.000 2.119 178 Q HA -0.053 4.292 4.340 0.009 0.000 0.201 178 Q C 1.872 177.714 176.000 -0.264 0.000 0.972 178 Q CA 1.671 57.241 55.803 -0.389 0.000 0.847 178 Q CB -0.224 28.129 28.738 -0.641 0.000 0.903 178 Q HN 0.327 nan 8.270 nan 0.000 0.433 179 A N -0.585 122.078 122.820 -0.260 0.000 1.940 179 A HA -0.193 4.133 4.320 0.009 0.000 0.219 179 A C 1.827 179.394 177.584 -0.028 0.000 1.176 179 A CA 1.542 53.367 52.037 -0.352 0.000 0.631 179 A CB -1.163 17.307 19.000 -0.884 0.000 0.814 179 A HN 0.704 nan 8.150 nan 0.000 0.446 180 W N 0.790 122.075 121.300 -0.026 0.000 2.407 180 W HA -0.085 4.579 4.660 0.007 0.000 0.305 180 W C 2.318 178.810 176.519 -0.045 0.000 1.196 180 W CA 1.385 58.782 57.345 0.086 0.000 1.311 180 W CB -0.735 28.774 29.460 0.082 0.000 1.135 180 W HN 0.348 nan 8.180 nan 0.000 0.514 181 R N 0.365 120.773 120.500 -0.154 0.000 2.117 181 R HA -0.221 4.125 4.340 0.009 0.000 0.243 181 R C 1.616 177.762 176.300 -0.257 0.000 1.143 181 R CA 1.953 57.760 56.100 -0.488 0.000 0.968 181 R CB -0.577 29.132 30.300 -0.984 0.000 0.863 181 R HN 0.118 nan 8.270 nan 0.000 0.444 182 N N 0.168 118.770 118.700 -0.164 0.000 2.463 182 N HA 0.006 4.751 4.740 0.009 0.000 0.181 182 N C -0.292 175.186 175.510 -0.053 0.000 1.078 182 N CA 0.730 53.712 53.050 -0.114 0.000 0.902 182 N CB 0.242 38.663 38.487 -0.110 0.000 0.970 182 N HN 0.180 nan 8.380 nan 0.000 0.451 183 A N 2.074 124.913 122.820 0.032 0.000 2.444 183 A HA 0.231 4.557 4.320 0.009 0.000 0.287 183 A C -1.257 176.327 177.584 -0.000 0.000 1.195 183 A CA -0.951 51.120 52.037 0.057 0.000 0.858 183 A CB 0.334 19.433 19.000 0.164 0.000 1.117 183 A HN 0.019 nan 8.150 nan 0.000 0.521 184 P HA -0.083 nan 4.420 nan 0.000 0.223 184 P C 1.020 178.270 177.300 -0.084 0.000 1.151 184 P CA 1.032 64.082 63.100 -0.084 0.000 0.787 184 P CB 0.172 31.786 31.700 -0.144 0.000 0.788 185 R N -1.906 118.511 120.500 -0.138 0.000 2.317 185 R HA 0.136 4.482 4.340 0.009 0.000 0.208 185 R C 0.264 176.563 176.300 -0.002 0.000 0.914 185 R CA -0.104 55.914 56.100 -0.137 0.000 1.060 185 R CB -0.342 29.666 30.300 -0.487 0.000 1.015 185 R HN 0.153 nan 8.270 nan 0.000 0.498 186 C N 0.442 119.740 119.300 -0.003 0.000 2.265 186 C HA 0.224 4.689 4.460 0.009 0.000 0.332 186 C C 1.874 176.820 174.990 -0.073 0.000 1.248 186 C CA -0.705 58.335 59.018 0.036 0.000 1.727 186 C CB 0.448 28.287 27.740 0.165 0.000 2.348 186 C HN 0.277 nan 8.230 nan 0.000 0.519 187 V N 6.027 125.843 119.914 -0.163 0.000 3.217 187 V HA 0.163 4.288 4.120 0.009 0.000 0.264 187 V C 1.861 177.961 176.094 0.010 0.000 1.135 187 V CA 2.223 64.321 62.300 -0.337 0.000 1.142 187 V CB -0.178 31.470 31.823 -0.292 0.000 0.754 187 V HN 1.077 nan 8.190 nan 0.000 0.484 188 G N -0.708 108.145 108.800 0.088 0.000 3.233 188 G HA2 0.008 3.973 3.960 0.009 0.000 0.227 188 G HA3 0.008 3.973 3.960 0.009 0.000 0.227 188 G C 1.295 176.260 174.900 0.108 0.000 1.175 188 G CA -0.297 44.881 45.100 0.130 0.000 0.781 188 G HN 0.449 nan 8.290 nan 0.000 0.542 189 R N -0.191 120.295 120.500 -0.023 0.000 2.328 189 R HA 0.138 4.484 4.340 0.009 0.000 0.207 189 R C 2.001 177.943 176.300 -0.597 0.000 1.056 189 R CA 0.101 55.910 56.100 -0.485 0.000 1.016 189 R CB -0.179 29.765 30.300 -0.593 0.000 0.872 189 R HN 0.402 nan 8.270 nan 0.000 0.471 190 I N 1.042 121.448 120.570 -0.274 0.000 2.423 190 I HA -0.276 3.899 4.170 0.009 0.000 0.254 190 I C 1.344 177.392 176.117 -0.114 0.000 1.151 190 I CA 1.338 62.603 61.300 -0.060 0.000 1.421 190 I CB 0.135 38.183 38.000 0.081 0.000 1.079 190 I HN 0.239 nan 8.210 nan 0.000 0.431 191 Q N 0.405 120.088 119.800 -0.195 0.000 2.403 191 Q HA -0.117 4.228 4.340 0.009 0.000 0.203 191 Q C 1.638 177.273 176.000 -0.609 0.000 0.932 191 Q CA 0.408 56.082 55.803 -0.214 0.000 0.945 191 Q CB -0.191 28.579 28.738 0.052 0.000 1.045 191 Q HN 0.772 nan 8.270 nan 0.000 0.511 192 W N -0.002 120.695 121.300 -1.005 0.000 2.325 192 W HA -0.117 4.550 4.660 0.012 0.000 0.299 192 W C 1.245 177.471 176.519 -0.489 0.000 1.215 192 W CA 1.186 57.741 57.345 -1.316 0.000 1.244 192 W CB -1.280 27.585 29.460 -0.993 0.000 1.140 192 W HN 0.088 nan 8.180 nan 0.000 0.523 193 G N 1.215 109.314 108.800 -1.169 0.000 2.598 193 G HA2 -0.202 3.764 3.960 0.009 0.000 0.215 193 G HA3 -0.202 3.764 3.960 0.009 0.000 0.215 193 G C 0.920 175.599 174.900 -0.368 0.000 1.131 193 G CA 0.168 44.672 45.100 -0.994 0.000 0.785 193 G HN 0.266 nan 8.290 nan 0.000 0.539 194 K N 0.192 120.475 120.400 -0.195 0.000 2.432 194 K HA 0.476 4.802 4.320 0.009 0.000 0.226 194 K C -1.603 175.108 176.600 0.184 0.000 1.057 194 K CA -0.675 55.612 56.287 0.000 0.000 1.034 194 K CB 0.261 32.780 32.500 0.032 0.000 1.561 194 K HN 0.076 nan 8.250 nan 0.000 0.492 195 L N 2.882 124.203 121.223 0.163 0.000 2.409 195 L HA 0.350 4.695 4.340 0.009 0.000 0.272 195 L C -1.144 175.736 176.870 0.016 0.000 0.980 195 L CA -0.403 54.553 54.840 0.195 0.000 0.826 195 L CB 1.913 44.164 42.059 0.319 0.000 1.268 195 L HN 0.414 nan 8.230 nan 0.000 0.407 196 Q N 3.373 123.130 119.800 -0.071 0.000 2.294 196 Q HA 0.521 4.866 4.340 0.009 0.000 0.257 196 Q C -1.599 174.084 176.000 -0.527 0.000 0.955 196 Q CA -0.130 55.470 55.803 -0.338 0.000 0.936 196 Q CB 1.242 29.716 28.738 -0.440 0.000 1.188 196 Q HN 0.523 nan 8.270 nan 0.000 0.420 197 V N 6.368 125.978 119.914 -0.506 0.000 2.328 197 V HA 0.378 4.504 4.120 0.009 0.000 0.278 197 V C -0.719 175.065 176.094 -0.516 0.000 1.021 197 V CA -0.568 61.493 62.300 -0.399 0.000 0.838 197 V CB 0.128 31.831 31.823 -0.200 0.000 0.999 197 V HN 0.648 nan 8.190 nan 0.000 0.447 198 F N 2.619 122.442 119.950 -0.213 0.000 2.411 198 F HA 0.357 4.887 4.527 0.004 0.000 0.355 198 F C 0.687 176.319 175.800 -0.279 0.000 1.117 198 F CA -0.816 57.045 58.000 -0.232 0.000 1.139 198 F CB 0.811 39.668 39.000 -0.238 0.000 1.120 198 F HN 0.394 nan 8.300 nan 0.000 0.493 199 D N 3.254 123.617 120.400 -0.061 0.000 2.365 199 D HA 0.371 5.016 4.640 0.009 0.000 0.237 199 D C -0.046 176.081 176.300 -0.287 0.000 1.190 199 D CA 0.108 54.006 54.000 -0.171 0.000 0.867 199 D CB 1.151 41.891 40.800 -0.099 0.000 1.050 199 D HN 0.637 nan 8.370 nan 0.000 0.491 200 A N 4.604 127.090 122.820 -0.556 0.000 2.713 200 A HA 0.168 4.494 4.320 0.009 0.000 0.296 200 A C 1.450 178.714 177.584 -0.533 0.000 1.255 200 A CA -0.408 51.060 52.037 -0.947 0.000 0.955 200 A CB 0.038 17.920 19.000 -1.862 0.000 1.149 200 A HN 0.507 nan 8.150 nan 0.000 0.538 201 R N 0.476 120.813 120.500 -0.272 0.000 2.323 201 R HA -0.051 4.294 4.340 0.009 0.000 0.198 201 R C 0.592 176.858 176.300 -0.058 0.000 0.988 201 R CA 1.050 57.076 56.100 -0.123 0.000 1.041 201 R CB 0.114 30.399 30.300 -0.025 0.000 0.926 201 R HN 0.667 nan 8.270 nan 0.000 0.476 202 D N -0.698 119.680 120.400 -0.037 0.000 2.349 202 D HA -0.067 4.578 4.640 0.009 0.000 0.215 202 D C 0.419 176.785 176.300 0.109 0.000 1.016 202 D CA -0.226 53.804 54.000 0.050 0.000 0.870 202 D CB -0.532 40.318 40.800 0.084 0.000 0.917 202 D HN -0.034 nan 8.370 nan 0.000 0.524 203 C N 1.815 121.168 119.300 0.087 0.000 2.596 203 C HA 0.304 4.770 4.460 0.009 0.000 0.414 203 C C 1.619 176.776 174.990 0.278 0.000 1.396 203 C CA 0.668 59.815 59.018 0.215 0.000 1.698 203 C CB -0.646 27.227 27.740 0.222 0.000 2.572 203 C HN 0.480 nan 8.230 nan 0.000 0.604 204 S N 2.411 118.303 115.700 0.319 0.000 2.900 204 S HA 0.334 4.810 4.470 0.009 0.000 0.253 204 S C -0.092 174.663 174.600 0.258 0.000 1.029 204 S CA 0.232 58.627 58.200 0.324 0.000 1.096 204 S CB -0.198 63.123 63.200 0.202 0.000 1.067 204 S HN 1.272 nan 8.310 nan 0.000 0.610 205 S N -0.498 115.365 115.700 0.273 0.000 2.588 205 S HA 0.804 5.280 4.470 0.009 0.000 0.269 205 S C 0.828 175.526 174.600 0.163 0.000 1.157 205 S CA -0.317 57.985 58.200 0.168 0.000 0.824 205 S CB 0.874 64.150 63.200 0.128 0.000 1.126 205 S HN 0.560 nan 8.310 nan 0.000 0.464 206 A N 0.848 123.734 122.820 0.111 0.000 1.902 206 A HA -0.079 4.246 4.320 0.009 0.000 0.217 206 A C 2.127 179.706 177.584 -0.009 0.000 1.181 206 A CA 2.251 54.345 52.037 0.095 0.000 0.623 206 A CB -1.333 17.791 19.000 0.207 0.000 0.818 206 A HN 0.911 nan 8.150 nan 0.000 0.443 207 Q N -0.005 119.871 119.800 0.127 0.000 2.096 207 Q HA -0.223 4.123 4.340 0.009 0.000 0.204 207 Q C 1.939 177.950 176.000 0.019 0.000 0.982 207 Q CA 2.375 58.220 55.803 0.071 0.000 0.850 207 Q CB -0.327 28.520 28.738 0.180 0.000 0.901 207 Q HN 0.775 nan 8.270 nan 0.000 0.422 208 E N -1.018 119.231 120.200 0.082 0.000 2.152 208 E HA -0.155 4.200 4.350 0.009 0.000 0.192 208 E C 1.863 178.591 176.600 0.213 0.000 0.983 208 E CA 0.971 57.442 56.400 0.118 0.000 0.818 208 E CB -0.062 29.745 29.700 0.180 0.000 0.758 208 E HN 0.460 nan 8.360 nan 0.000 0.467 209 M N -0.123 119.577 119.600 0.166 0.000 2.108 209 M HA -0.151 4.335 4.480 0.009 0.000 0.261 209 M C 2.116 178.470 176.300 0.091 0.000 1.066 209 M CA 1.284 56.654 55.300 0.118 0.000 1.107 209 M CB -0.359 32.103 32.600 -0.229 0.000 1.356 209 M HN 0.179 nan 8.290 nan 0.000 0.406 210 F N 1.353 121.113 119.950 -0.317 0.000 2.102 210 F HA -0.200 4.334 4.527 0.011 0.000 0.298 210 F C 2.348 178.044 175.800 -0.173 0.000 1.105 210 F CA 1.935 59.687 58.000 -0.414 0.000 1.239 210 F CB -0.808 37.625 39.000 -0.946 0.000 0.991 210 F HN 0.051 nan 8.300 nan 0.000 0.474 211 T N -0.286 114.148 114.554 -0.200 0.000 2.635 211 T HA -0.274 4.082 4.350 0.009 0.000 0.267 211 T C 1.736 176.297 174.700 -0.233 0.000 1.040 211 T CA 2.083 64.022 62.100 -0.268 0.000 1.156 211 T CB -0.859 67.879 68.868 -0.217 0.000 0.863 211 T HN 0.275 nan 8.240 nan 0.000 0.430 212 Y N 1.026 121.280 120.300 -0.077 0.000 2.128 212 Y HA -0.052 4.503 4.550 0.008 0.000 0.284 212 Y C 2.291 178.149 175.900 -0.070 0.000 1.154 212 Y CA 0.524 58.586 58.100 -0.063 0.000 1.149 212 Y CB -0.660 37.846 38.460 0.075 0.000 0.976 212 Y HN 0.197 nan 8.280 nan 0.000 0.505 213 I N -1.569 119.093 120.570 0.152 0.000 2.208 213 I HA -0.379 3.796 4.170 0.009 0.000 0.245 213 I C 2.333 178.385 176.117 -0.107 0.000 1.097 213 I CA 1.162 62.481 61.300 0.032 0.000 1.363 213 I CB -0.533 37.474 38.000 0.012 0.000 1.051 213 I HN 0.272 nan 8.210 nan 0.000 0.413 214 C N 0.549 119.671 119.300 -0.297 0.000 2.446 214 C HA -0.114 4.351 4.460 0.009 0.000 0.277 214 C C 2.625 177.515 174.990 -0.165 0.000 1.275 214 C CA 0.696 59.528 59.018 -0.310 0.000 1.727 214 C CB -1.396 26.042 27.740 -0.505 0.000 2.010 214 C HN 0.543 nan 8.230 nan 0.000 0.486 215 N N 0.119 118.715 118.700 -0.173 0.000 2.120 215 N HA -0.151 4.594 4.740 0.009 0.000 0.188 215 N C 1.423 176.848 175.510 -0.141 0.000 1.024 215 N CA 1.501 54.446 53.050 -0.175 0.000 0.852 215 N CB -0.824 37.504 38.487 -0.265 0.000 1.003 215 N HN 0.741 nan 8.380 nan 0.000 0.424 216 H N 0.603 119.544 119.070 -0.216 0.000 2.290 216 H HA -0.005 4.558 4.556 0.011 0.000 0.298 216 H C 2.125 177.478 175.328 0.042 0.000 1.087 216 H CA 1.844 57.831 56.048 -0.101 0.000 1.291 216 H CB -0.108 29.635 29.762 -0.031 0.000 1.369 216 H HN 0.108 nan 8.280 nan 0.000 0.492 217 I N 0.579 121.288 120.570 0.232 0.000 2.208 217 I HA -0.286 3.890 4.170 0.009 0.000 0.245 217 I C 2.427 178.612 176.117 0.113 0.000 1.097 217 I CA 1.466 62.858 61.300 0.155 0.000 1.363 217 I CB -0.285 37.734 38.000 0.032 0.000 1.051 217 I HN 0.329 nan 8.210 nan 0.000 0.413 218 K N -0.029 120.408 120.400 0.063 0.000 2.026 218 K HA -0.238 4.088 4.320 0.009 0.000 0.208 218 K C 2.246 178.895 176.600 0.083 0.000 1.048 218 K CA 1.833 58.147 56.287 0.045 0.000 0.929 218 K CB -0.435 32.070 32.500 0.008 0.000 0.713 218 K HN 0.259 nan 8.250 nan 0.000 0.439 219 Y N 1.399 121.700 120.300 0.002 0.000 2.114 219 Y HA -0.261 4.292 4.550 0.004 0.000 0.284 219 Y C 2.286 178.238 175.900 0.086 0.000 1.143 219 Y CA 1.656 59.785 58.100 0.049 0.000 1.135 219 Y CB -0.352 38.160 38.460 0.088 0.000 0.980 219 Y HN 0.059 nan 8.280 nan 0.000 0.499 220 A N -0.674 122.304 122.820 0.263 0.000 1.902 220 A HA -0.192 4.133 4.320 0.009 0.000 0.217 220 A C 2.194 179.844 177.584 0.110 0.000 1.181 220 A CA 2.380 54.541 52.037 0.207 0.000 0.623 220 A CB -1.333 17.850 19.000 0.305 0.000 0.818 220 A HN 0.535 nan 8.150 nan 0.000 0.443 221 T N -0.389 114.224 114.554 0.098 0.000 2.737 221 T HA -0.092 4.264 4.350 0.009 0.000 0.265 221 T C 1.092 175.803 174.700 0.018 0.000 1.038 221 T CA 1.173 63.318 62.100 0.075 0.000 1.144 221 T CB -0.418 68.492 68.868 0.070 0.000 0.866 221 T HN 0.641 nan 8.240 nan 0.000 0.434 222 N N 1.204 119.887 118.700 -0.029 0.000 2.714 222 N HA -0.259 4.487 4.740 0.009 0.000 0.252 222 N C -0.220 175.266 175.510 -0.040 0.000 1.014 222 N CA 0.561 53.568 53.050 -0.071 0.000 0.735 222 N CB -1.343 37.062 38.487 -0.137 0.000 0.924 222 N HN 0.516 nan 8.380 nan 0.000 0.540 223 R N -2.367 118.121 120.500 -0.020 0.000 3.741 223 R HA -0.225 4.121 4.340 0.009 0.000 0.292 223 R C 1.269 177.558 176.300 -0.019 0.000 1.176 223 R CA 1.186 57.275 56.100 -0.018 0.000 0.794 223 R CB -2.030 28.256 30.300 -0.024 0.000 1.213 223 R HN 0.988 nan 8.270 nan 0.000 0.494 224 G N -0.400 108.398 108.800 -0.005 0.000 2.238 224 G HA2 -0.301 3.664 3.960 0.009 0.000 0.217 224 G HA3 -0.301 3.664 3.960 0.009 0.000 0.217 224 G C -0.084 174.811 174.900 -0.010 0.000 0.996 224 G CA 0.014 45.113 45.100 -0.001 0.000 0.632 224 G HN 0.345 nan 8.290 nan 0.000 0.503 225 N N 1.397 120.078 118.700 -0.031 0.000 3.034 225 N HA 0.466 5.211 4.740 0.009 0.000 0.265 225 N C 0.319 175.805 175.510 -0.039 0.000 1.166 225 N CA -0.381 52.634 53.050 -0.059 0.000 1.081 225 N CB -0.228 38.218 38.487 -0.068 0.000 1.378 225 N HN 0.215 nan 8.380 nan 0.000 0.520 226 L N 2.030 123.256 121.223 0.005 0.000 2.483 226 L HA 0.230 4.575 4.340 0.009 0.000 0.276 226 L C 0.801 177.797 176.870 0.210 0.000 1.213 226 L CA 0.702 55.624 54.840 0.136 0.000 0.843 226 L CB 0.326 42.558 42.059 0.288 0.000 1.107 226 L HN 0.321 nan 8.230 nan 0.000 0.487 227 R N 1.253 121.887 120.500 0.222 0.000 2.532 227 R HA 0.421 4.766 4.340 0.009 0.000 0.297 227 R C -0.713 175.757 176.300 0.283 0.000 0.984 227 R CA -0.663 55.584 56.100 0.244 0.000 0.884 227 R CB 1.705 32.019 30.300 0.023 0.000 1.182 227 R HN 0.565 nan 8.270 nan 0.000 0.442 228 S N 1.551 117.417 115.700 0.278 0.000 2.549 228 S HA 0.432 4.908 4.470 0.009 0.000 0.286 228 S C -0.229 174.439 174.600 0.113 0.000 1.314 228 S CA -0.121 58.147 58.200 0.112 0.000 1.062 228 S CB 1.094 64.321 63.200 0.044 0.000 0.865 228 S HN 0.690 nan 8.310 nan 0.000 0.498 229 A N 2.842 125.698 122.820 0.060 0.000 2.606 229 A HA 0.829 5.155 4.320 0.009 0.000 0.293 229 A C -1.226 176.414 177.584 0.093 0.000 1.082 229 A CA -0.663 51.363 52.037 -0.018 0.000 0.685 229 A CB 1.191 20.126 19.000 -0.108 0.000 1.284 229 A HN 0.790 nan 8.150 nan 0.000 0.408 230 I N 0.267 120.874 120.570 0.062 0.000 2.769 230 I HA 0.679 4.854 4.170 0.009 0.000 0.298 230 I C -1.123 175.111 176.117 0.195 0.000 1.128 230 I CA -0.196 61.254 61.300 0.248 0.000 1.031 230 I CB 2.487 40.583 38.000 0.161 0.000 1.235 230 I HN 0.616 nan 8.210 nan 0.000 0.423 231 T N 5.926 120.624 114.554 0.239 0.000 2.812 231 T HA 0.486 4.842 4.350 0.009 0.000 0.282 231 T C -0.879 173.648 174.700 -0.289 0.000 0.990 231 T CA -0.388 61.700 62.100 -0.019 0.000 0.960 231 T CB 1.642 70.498 68.868 -0.021 0.000 0.948 231 T HN 0.260 nan 8.240 nan 0.000 0.438 232 V N 4.773 124.425 119.914 -0.436 0.000 2.334 232 V HA 0.495 4.621 4.120 0.009 0.000 0.281 232 V C -0.525 175.256 176.094 -0.522 0.000 1.016 232 V CA -0.832 61.226 62.300 -0.402 0.000 0.832 232 V CB 0.191 31.749 31.823 -0.441 0.000 0.999 232 V HN 0.730 nan 8.190 nan 0.000 0.439 233 F N 5.231 125.087 119.950 -0.157 0.000 2.368 233 F HA 0.538 5.072 4.527 0.011 0.000 0.315 233 F C -1.806 173.880 175.800 -0.191 0.000 1.145 233 F CA -2.433 55.383 58.000 -0.308 0.000 1.095 233 F CB 0.309 39.083 39.000 -0.377 0.000 1.286 233 F HN 0.287 nan 8.300 nan 0.000 0.530 234 P HA 0.013 nan 4.420 nan 0.000 0.267 234 P C -1.055 176.287 177.300 0.070 0.000 1.200 234 P CA -0.277 62.789 63.100 -0.056 0.000 0.772 234 P CB 0.255 31.883 31.700 -0.121 0.000 0.855 235 Q N 2.691 122.454 119.800 -0.062 0.000 2.443 235 Q HA 0.189 4.535 4.340 0.009 0.000 0.232 235 Q C -0.127 175.782 176.000 -0.151 0.000 1.026 235 Q CA -0.495 55.059 55.803 -0.415 0.000 0.924 235 Q CB 0.560 28.781 28.738 -0.862 0.000 1.256 235 Q HN 0.304 nan 8.270 nan 0.000 0.519 236 R N 0.008 120.399 120.500 -0.182 0.000 2.640 236 R HA 0.268 4.613 4.340 0.009 0.000 0.270 236 R C -0.714 175.529 176.300 -0.096 0.000 1.024 236 R CA 0.633 56.681 56.100 -0.085 0.000 1.085 236 R CB 0.417 30.659 30.300 -0.097 0.000 0.963 236 R HN 0.720 nan 8.270 nan 0.000 0.426 237 A N 4.653 127.452 122.820 -0.034 0.000 2.414 237 A HA 0.495 4.821 4.320 0.009 0.000 0.306 237 A C -2.380 175.195 177.584 -0.014 0.000 1.054 237 A CA -1.775 50.247 52.037 -0.026 0.000 0.724 237 A CB 1.317 20.329 19.000 0.021 0.000 1.267 237 A HN 0.460 nan 8.150 nan 0.000 0.418 238 P HA 0.150 nan 4.420 nan 0.000 0.256 238 P C 1.033 178.335 177.300 0.003 0.000 1.173 238 P CA 1.869 64.965 63.100 -0.006 0.000 0.768 238 P CB 0.270 31.970 31.700 -0.001 0.000 0.758 239 G N 2.053 110.853 108.800 0.001 0.000 2.189 239 G HA2 -0.269 3.697 3.960 0.009 0.000 0.267 239 G HA3 -0.269 3.697 3.960 0.009 0.000 0.267 239 G C 0.349 175.251 174.900 0.004 0.000 0.975 239 G CA 0.042 45.145 45.100 0.003 0.000 0.644 239 G HN 0.800 nan 8.290 nan 0.000 0.537 240 R N 0.939 121.442 120.500 0.004 0.000 2.711 240 R HA 0.607 4.952 4.340 0.009 0.000 0.284 240 R C 0.815 177.112 176.300 -0.006 0.000 0.968 240 R CA 0.194 56.296 56.100 0.002 0.000 0.924 240 R CB 0.982 31.291 30.300 0.014 0.000 1.162 240 R HN 0.376 nan 8.270 nan 0.000 0.465 241 G N 1.735 110.521 108.800 -0.022 0.000 2.636 241 G HA2 0.069 4.034 3.960 0.009 0.000 0.246 241 G HA3 0.069 4.034 3.960 0.009 0.000 0.246 241 G C -0.573 174.304 174.900 -0.039 0.000 1.216 241 G CA -0.355 44.728 45.100 -0.028 0.000 0.854 241 G HN 0.596 nan 8.290 nan 0.000 0.572 242 D N -0.620 119.772 120.400 -0.014 0.000 2.283 242 D HA 0.309 4.954 4.640 0.009 0.000 0.248 242 D C -0.227 176.066 176.300 -0.011 0.000 1.072 242 D CA -0.001 54.019 54.000 0.034 0.000 0.929 242 D CB 1.059 41.894 40.800 0.058 0.000 1.182 242 D HN 0.102 nan 8.370 nan 0.000 0.433 243 F N 1.516 121.487 119.950 0.035 0.000 2.467 243 F HA 0.252 4.786 4.527 0.011 0.000 0.362 243 F C 1.106 176.928 175.800 0.035 0.000 1.090 243 F CA 0.099 58.107 58.000 0.014 0.000 1.202 243 F CB 0.548 39.548 39.000 0.001 0.000 1.113 243 F HN -0.208 nan 8.300 nan 0.000 0.541 244 R N 4.208 124.827 120.500 0.197 0.000 2.621 244 R HA 0.489 4.834 4.340 0.009 0.000 0.284 244 R C -1.083 175.362 176.300 0.241 0.000 0.998 244 R CA -0.874 55.355 56.100 0.215 0.000 0.895 244 R CB 2.179 32.630 30.300 0.251 0.000 1.195 244 R HN 0.620 nan 8.270 nan 0.000 0.450 245 I N 2.294 122.977 120.570 0.188 0.000 2.315 245 I HA 0.141 4.317 4.170 0.009 0.000 0.291 245 I C 0.614 176.927 176.117 0.325 0.000 1.006 245 I CA -0.353 61.064 61.300 0.194 0.000 1.265 245 I CB 0.994 39.043 38.000 0.082 0.000 1.387 245 I HN 0.515 nan 8.210 nan 0.000 0.475 246 W N 3.473 124.795 121.300 0.037 0.000 2.418 246 W HA -0.044 4.621 4.660 0.009 0.000 0.292 246 W C 0.956 177.569 176.519 0.157 0.000 1.213 246 W CA 0.049 57.474 57.345 0.134 0.000 1.283 246 W CB -0.844 28.680 29.460 0.108 0.000 1.119 246 W HN 0.403 nan 8.180 nan 0.000 0.542 247 N N 0.236 119.093 118.700 0.262 0.000 2.441 247 N HA -0.005 4.741 4.740 0.009 0.000 0.251 247 N C 1.292 176.859 175.510 0.095 0.000 1.242 247 N CA 0.925 54.056 53.050 0.135 0.000 0.898 247 N CB 0.624 39.126 38.487 0.026 0.000 1.100 247 N HN -0.070 nan 8.380 nan 0.000 0.443 248 S N 0.706 116.459 115.700 0.087 0.000 2.436 248 S HA -0.024 4.452 4.470 0.009 0.000 0.228 248 S C 0.331 174.924 174.600 -0.012 0.000 1.014 248 S CA 0.577 58.810 58.200 0.055 0.000 0.950 248 S CB 0.050 63.316 63.200 0.110 0.000 0.784 248 S HN 0.655 nan 8.310 nan 0.000 0.504 249 Q N -0.694 119.087 119.800 -0.033 0.000 2.484 249 Q HA 0.536 4.882 4.340 0.009 0.000 0.285 249 Q C 0.332 176.249 176.000 -0.138 0.000 1.097 249 Q CA -0.640 55.101 55.803 -0.103 0.000 0.802 249 Q CB 1.815 30.512 28.738 -0.068 0.000 1.444 249 Q HN 0.098 nan 8.270 nan 0.000 0.429 250 L N -0.059 121.056 121.223 -0.181 0.000 2.093 250 L HA 0.023 4.368 4.340 0.009 0.000 0.208 250 L C 0.381 177.105 176.870 -0.242 0.000 1.085 250 L CA 0.810 55.543 54.840 -0.179 0.000 0.755 250 L CB 0.110 42.059 42.059 -0.185 0.000 0.904 250 L HN 0.270 nan 8.230 nan 0.000 0.435 251 V N 0.647 120.335 119.914 -0.377 0.000 2.378 251 V HA 0.463 4.588 4.120 0.009 0.000 0.288 251 V C -0.171 175.384 176.094 -0.899 0.000 1.016 251 V CA -0.610 61.287 62.300 -0.673 0.000 0.840 251 V CB 1.590 32.891 31.823 -0.869 0.000 0.994 251 V HN 0.211 nan 8.190 nan 0.000 0.431 252 R N 2.477 122.573 120.500 -0.673 0.000 2.707 252 R HA 0.528 4.874 4.340 0.009 0.000 0.272 252 R C -1.825 174.256 176.300 -0.365 0.000 1.011 252 R CA -0.899 54.917 56.100 -0.473 0.000 0.893 252 R CB 2.623 32.835 30.300 -0.146 0.000 1.233 252 R HN 0.570 nan 8.270 nan 0.000 0.464 253 Y N 0.448 120.740 120.300 -0.014 0.000 2.310 253 Y HA 0.412 4.968 4.550 0.009 0.000 0.326 253 Y C 0.855 176.724 175.900 -0.052 0.000 1.151 253 Y CA -0.517 57.591 58.100 0.014 0.000 1.195 253 Y CB 1.137 39.684 38.460 0.144 0.000 1.210 253 Y HN 0.652 nan 8.280 nan 0.000 0.483 254 A N 1.498 124.354 122.820 0.059 0.000 2.425 254 A HA 0.557 4.883 4.320 0.009 0.000 0.242 254 A C 0.548 177.910 177.584 -0.370 0.000 1.077 254 A CA 0.284 52.187 52.037 -0.224 0.000 0.781 254 A CB -0.263 18.518 19.000 -0.366 0.000 1.020 254 A HN 0.935 nan 8.150 nan 0.000 0.494 255 G N 0.429 108.993 108.800 -0.392 0.000 2.644 255 G HA2 0.544 4.510 3.960 0.009 0.000 0.300 255 G HA3 0.544 4.510 3.960 0.009 0.000 0.300 255 G C -1.304 173.443 174.900 -0.255 0.000 1.395 255 G CA -0.238 44.682 45.100 -0.300 0.000 0.964 255 G HN 0.489 nan 8.290 nan 0.000 0.511 256 Y N 1.365 121.680 120.300 0.025 0.000 2.369 256 Y HA 0.438 4.993 4.550 0.009 0.000 0.337 256 Y C 0.871 176.775 175.900 0.006 0.000 0.961 256 Y CA -1.243 56.873 58.100 0.027 0.000 1.186 256 Y CB 1.393 39.866 38.460 0.020 0.000 1.139 256 Y HN 0.577 nan 8.280 nan 0.000 0.494 257 R N 3.261 123.850 120.500 0.149 0.000 2.449 257 R HA 0.110 4.456 4.340 0.009 0.000 0.296 257 R C -0.298 176.046 176.300 0.072 0.000 1.047 257 R CA -0.178 55.973 56.100 0.084 0.000 1.018 257 R CB 0.393 30.732 30.300 0.065 0.000 0.962 257 R HN 0.583 nan 8.270 nan 0.000 0.428 258 Q N 2.476 122.306 119.800 0.050 0.000 2.199 258 Q HA 0.013 4.358 4.340 0.009 0.000 0.232 258 Q C 0.345 176.357 176.000 0.020 0.000 0.969 258 Q CA -0.316 55.506 55.803 0.031 0.000 0.925 258 Q CB 1.067 29.820 28.738 0.024 0.000 1.198 258 Q HN 0.713 nan 8.270 nan 0.000 0.494 259 Q N 0.545 120.351 119.800 0.010 0.000 2.230 259 Q HA -0.145 4.200 4.340 0.009 0.000 0.202 259 Q C 0.425 176.429 176.000 0.007 0.000 0.963 259 Q CA 1.475 57.282 55.803 0.006 0.000 0.866 259 Q CB 0.346 29.083 28.738 -0.001 0.000 0.931 259 Q HN 0.631 nan 8.270 nan 0.000 0.452 260 D N -2.110 118.294 120.400 0.007 0.000 2.363 260 D HA 0.034 4.680 4.640 0.009 0.000 0.226 260 D C 1.080 177.386 176.300 0.011 0.000 1.020 260 D CA 0.926 54.931 54.000 0.007 0.000 0.892 260 D CB 0.071 40.874 40.800 0.005 0.000 0.900 260 D HN 0.327 nan 8.370 nan 0.000 0.531 261 G N -0.255 108.553 108.800 0.014 0.000 2.194 261 G HA2 -0.280 3.685 3.960 0.009 0.000 0.236 261 G HA3 -0.280 3.685 3.960 0.009 0.000 0.236 261 G C 0.543 175.454 174.900 0.018 0.000 0.987 261 G CA 0.338 45.449 45.100 0.017 0.000 0.635 261 G HN 0.804 nan 8.290 nan 0.000 0.520 262 S N -0.924 114.786 115.700 0.016 0.000 2.661 262 S HA 0.771 5.247 4.470 0.009 0.000 0.265 262 S C 0.071 174.680 174.600 0.015 0.000 1.225 262 S CA 0.034 58.242 58.200 0.013 0.000 0.986 262 S CB 2.243 65.449 63.200 0.010 0.000 1.008 262 S HN 1.131 nan 8.310 nan 0.000 0.565 263 V N 0.837 120.752 119.914 0.001 0.000 2.656 263 V HA 0.543 4.668 4.120 0.009 0.000 0.307 263 V C -0.063 176.019 176.094 -0.020 0.000 1.051 263 V CA -0.829 61.468 62.300 -0.005 0.000 0.893 263 V CB 1.659 33.462 31.823 -0.035 0.000 0.999 263 V HN 0.924 nan 8.190 nan 0.000 0.426 264 R N 2.413 122.928 120.500 0.025 0.000 2.265 264 R HA 0.658 5.003 4.340 0.009 0.000 0.319 264 R C 0.631 176.910 176.300 -0.035 0.000 1.006 264 R CA 0.918 57.033 56.100 0.026 0.000 0.880 264 R CB 1.167 31.538 30.300 0.118 0.000 1.077 264 R HN 1.206 nan 8.270 nan 0.000 0.454 265 G N 3.037 111.740 108.800 -0.163 0.000 2.481 265 G HA2 -0.264 3.702 3.960 0.009 0.000 0.230 265 G HA3 -0.264 3.702 3.960 0.009 0.000 0.230 265 G C -1.144 173.405 174.900 -0.585 0.000 1.210 265 G CA -0.038 44.889 45.100 -0.288 0.000 0.936 265 G HN 0.634 nan 8.290 nan 0.000 0.583 266 D N 1.716 121.878 120.400 -0.397 0.000 2.359 266 D HA 0.559 5.204 4.640 0.009 0.000 0.230 266 D C -0.994 175.192 176.300 -0.190 0.000 1.118 266 D CA -1.957 51.813 54.000 -0.383 0.000 0.844 266 D CB 1.436 42.288 40.800 0.087 0.000 1.059 266 D HN -0.002 nan 8.370 nan 0.000 0.493 267 P HA -0.062 nan 4.420 nan 0.000 0.222 267 P C 0.953 178.255 177.300 0.005 0.000 1.147 267 P CA 0.698 63.755 63.100 -0.072 0.000 0.790 267 P CB 0.237 31.905 31.700 -0.054 0.000 0.780 268 A N -0.140 122.698 122.820 0.029 0.000 2.070 268 A HA -0.161 4.165 4.320 0.009 0.000 0.220 268 A C 1.676 179.317 177.584 0.096 0.000 1.159 268 A CA 1.516 53.607 52.037 0.091 0.000 0.656 268 A CB -0.947 18.128 19.000 0.125 0.000 0.800 268 A HN 0.160 nan 8.150 nan 0.000 0.453 269 N N -0.531 118.204 118.700 0.059 0.000 2.238 269 N HA 0.162 4.907 4.740 0.009 0.000 0.222 269 N C 1.028 176.545 175.510 0.012 0.000 1.133 269 N CA 0.168 53.246 53.050 0.047 0.000 0.854 269 N CB 0.679 39.186 38.487 0.032 0.000 1.041 269 N HN 0.207 nan 8.380 nan 0.000 0.510 270 V N 0.715 120.643 119.914 0.023 0.000 2.343 270 V HA -0.205 3.921 4.120 0.009 0.000 0.247 270 V C 2.369 178.477 176.094 0.024 0.000 1.051 270 V CA 1.688 63.998 62.300 0.017 0.000 1.036 270 V CB -0.213 31.630 31.823 0.032 0.000 0.654 270 V HN 0.344 nan 8.190 nan 0.000 0.451 271 E N -0.238 119.990 120.200 0.046 0.000 2.047 271 E HA -0.236 4.119 4.350 0.009 0.000 0.191 271 E C 2.119 178.640 176.600 -0.132 0.000 0.987 271 E CA 1.550 57.956 56.400 0.011 0.000 0.799 271 E CB -0.152 29.631 29.700 0.139 0.000 0.752 271 E HN 0.516 nan 8.360 nan 0.000 0.449 272 I N 0.559 121.060 120.570 -0.115 0.000 2.315 272 I HA -0.220 3.956 4.170 0.009 0.000 0.248 272 I C 2.015 178.060 176.117 -0.120 0.000 1.117 272 I CA 1.454 62.633 61.300 -0.203 0.000 1.404 272 I CB -0.264 37.692 38.000 -0.072 0.000 1.071 272 I HN 0.095 nan 8.210 nan 0.000 0.419 273 T N 0.200 114.722 114.554 -0.054 0.000 2.684 273 T HA -0.222 4.133 4.350 0.009 0.000 0.267 273 T C 1.761 176.522 174.700 0.102 0.000 1.036 273 T CA 1.967 64.079 62.100 0.020 0.000 1.148 273 T CB -0.347 68.528 68.868 0.011 0.000 0.863 273 T HN 0.456 nan 8.240 nan 0.000 0.436 274 E N 0.476 120.707 120.200 0.053 0.000 2.153 274 E HA -0.013 4.342 4.350 0.009 0.000 0.194 274 E C 2.133 178.755 176.600 0.037 0.000 0.988 274 E CA 0.618 57.055 56.400 0.061 0.000 0.811 274 E CB -0.230 29.489 29.700 0.032 0.000 0.746 274 E HN 0.417 nan 8.360 nan 0.000 0.466 275 L N -0.075 121.127 121.223 -0.036 0.000 2.109 275 L HA -0.183 4.162 4.340 0.009 0.000 0.207 275 L C 2.411 179.359 176.870 0.131 0.000 1.086 275 L CA 0.555 55.399 54.840 0.007 0.000 0.760 275 L CB -0.237 41.718 42.059 -0.172 0.000 0.910 275 L HN 0.314 nan 8.230 nan 0.000 0.437 276 C N 0.002 119.339 119.300 0.061 0.000 2.429 276 C HA -0.145 4.320 4.460 0.009 0.000 0.277 276 C C 2.696 177.851 174.990 0.276 0.000 1.262 276 C CA 0.547 59.622 59.018 0.096 0.000 1.733 276 C CB -0.640 27.065 27.740 -0.059 0.000 2.010 276 C HN 0.429 nan 8.230 nan 0.000 0.483 277 I N 0.333 121.082 120.570 0.298 0.000 2.252 277 I HA -0.240 3.935 4.170 0.009 0.000 0.245 277 I C 2.674 178.856 176.117 0.109 0.000 1.102 277 I CA 1.443 62.880 61.300 0.229 0.000 1.385 277 I CB -0.671 37.434 38.000 0.175 0.000 1.064 277 I HN 0.425 nan 8.210 nan 0.000 0.414 278 Q N 0.018 119.862 119.800 0.072 0.000 2.135 278 Q HA -0.237 4.108 4.340 0.009 0.000 0.204 278 Q C 1.365 177.289 176.000 -0.127 0.000 0.981 278 Q CA 1.549 57.329 55.803 -0.038 0.000 0.856 278 Q CB -0.171 28.523 28.738 -0.074 0.000 0.902 278 Q HN 0.623 nan 8.270 nan 0.000 0.425 279 H N -1.798 117.260 119.070 -0.021 0.000 2.538 279 H HA 0.202 4.764 4.556 0.009 0.000 0.286 279 H C 0.740 176.044 175.328 -0.039 0.000 1.035 279 H CA 0.599 56.611 56.048 -0.060 0.000 1.169 279 H CB 0.613 30.300 29.762 -0.125 0.000 1.417 279 H HN 0.427 nan 8.280 nan 0.000 0.567 280 G N -0.505 108.343 108.800 0.079 0.000 2.184 280 G HA2 -0.247 3.719 3.960 0.009 0.000 0.206 280 G HA3 -0.247 3.719 3.960 0.009 0.000 0.206 280 G C -0.142 174.826 174.900 0.114 0.000 0.995 280 G CA -0.266 44.865 45.100 0.052 0.000 0.651 280 G HN 0.354 nan 8.290 nan 0.000 0.511 281 W N 2.823 124.105 121.300 -0.030 0.000 2.266 281 W HA 0.629 5.294 4.660 0.010 0.000 0.317 281 W C 0.302 176.816 176.519 -0.008 0.000 1.310 281 W CA 0.264 57.596 57.345 -0.023 0.000 1.207 281 W CB 0.741 30.197 29.460 -0.008 0.000 1.199 281 W HN 0.040 nan 8.180 nan 0.000 0.544 282 T N 9.821 124.070 114.554 -0.507 0.000 2.723 282 T HA 0.197 4.553 4.350 0.009 0.000 0.297 282 T C -2.070 171.893 174.700 -1.227 0.000 0.925 282 T CA -0.854 60.875 62.100 -0.619 0.000 1.030 282 T CB 0.420 69.081 68.868 -0.346 0.000 0.905 282 T HN 0.234 nan 8.240 nan 0.000 0.502 283 P HA 0.348 nan 4.420 nan 0.000 0.277 283 P C 0.440 177.336 177.300 -0.672 0.000 1.240 283 P CA -0.365 61.987 63.100 -1.247 0.000 0.798 283 P CB 0.920 32.280 31.700 -0.567 0.000 0.979 284 G N 1.335 109.908 108.800 -0.379 0.000 2.510 284 G HA2 0.254 4.219 3.960 0.009 0.000 0.280 284 G HA3 0.254 4.219 3.960 0.009 0.000 0.280 284 G C 0.302 174.918 174.900 -0.474 0.000 1.386 284 G CA -0.512 44.472 45.100 -0.194 0.000 1.047 284 G HN 0.697 nan 8.290 nan 0.000 0.527 285 N N -0.956 117.583 118.700 -0.269 0.000 2.387 285 N HA 0.216 4.961 4.740 0.009 0.000 0.259 285 N C 0.345 175.845 175.510 -0.017 0.000 1.369 285 N CA 0.038 52.883 53.050 -0.341 0.000 0.867 285 N CB 0.500 38.833 38.487 -0.257 0.000 1.341 285 N HN 0.640 nan 8.380 nan 0.000 0.495 286 G N 0.092 108.999 108.800 0.179 0.000 2.531 286 G HA2 0.359 4.324 3.960 0.009 0.000 0.313 286 G HA3 0.359 4.324 3.960 0.009 0.000 0.313 286 G C 0.437 175.431 174.900 0.157 0.000 1.238 286 G CA -0.718 44.483 45.100 0.168 0.000 0.994 286 G HN 0.116 nan 8.290 nan 0.000 0.493 287 R N -1.257 119.229 120.500 -0.024 0.000 2.240 287 R HA 0.121 4.467 4.340 0.009 0.000 0.203 287 R C -0.177 175.670 176.300 -0.754 0.000 1.011 287 R CA 0.701 56.586 56.100 -0.359 0.000 1.007 287 R CB 0.064 30.037 30.300 -0.545 0.000 0.911 287 R HN 0.393 nan 8.270 nan 0.000 0.468 288 F N 0.497 120.395 119.950 -0.086 0.000 2.576 288 F HA 0.239 4.772 4.527 0.009 0.000 0.365 288 F C -0.844 174.918 175.800 -0.064 0.000 1.506 288 F CA -1.209 56.487 58.000 -0.506 0.000 1.113 288 F CB 0.605 39.156 39.000 -0.749 0.000 1.293 288 F HN -0.290 nan 8.300 nan 0.000 0.540 289 D N 1.590 122.159 120.400 0.281 0.000 2.295 289 D HA 0.213 4.858 4.640 0.009 0.000 0.248 289 D C 0.254 176.806 176.300 0.420 0.000 1.154 289 D CA 0.097 54.327 54.000 0.383 0.000 0.857 289 D CB 2.237 43.320 40.800 0.472 0.000 1.117 289 D HN -0.068 nan 8.370 nan 0.000 0.468 290 V N 3.639 123.760 119.914 0.345 0.000 2.529 290 V HA -0.003 4.123 4.120 0.009 0.000 0.292 290 V C 0.990 177.075 176.094 -0.015 0.000 1.028 290 V CA -0.279 62.096 62.300 0.126 0.000 1.074 290 V CB 0.264 32.119 31.823 0.054 0.000 0.958 290 V HN 0.344 nan 8.190 nan 0.000 0.481 291 L N 8.182 129.298 121.223 -0.178 0.000 2.452 291 L HA 0.334 4.679 4.340 0.009 0.000 0.267 291 L C -1.638 174.982 176.870 -0.418 0.000 1.188 291 L CA -1.313 53.280 54.840 -0.412 0.000 0.821 291 L CB 0.825 42.677 42.059 -0.344 0.000 1.102 291 L HN 0.504 nan 8.230 nan 0.000 0.470 292 P HA 0.198 nan 4.420 nan 0.000 0.276 292 P C -1.158 175.977 177.300 -0.274 0.000 1.261 292 P CA -0.627 62.223 63.100 -0.417 0.000 0.800 292 P CB 0.894 32.243 31.700 -0.586 0.000 1.066 293 L N 0.881 122.029 121.223 -0.125 0.000 2.325 293 L HA 0.326 4.671 4.340 0.009 0.000 0.279 293 L C 0.118 176.946 176.870 -0.070 0.000 1.054 293 L CA -0.551 54.259 54.840 -0.049 0.000 0.804 293 L CB 0.169 42.269 42.059 0.068 0.000 1.200 293 L HN 0.253 nan 8.230 nan 0.000 0.436 294 L N 4.906 126.072 121.223 -0.096 0.000 2.294 294 L HA 0.505 4.851 4.340 0.009 0.000 0.283 294 L C -0.544 176.204 176.870 -0.204 0.000 1.015 294 L CA -0.087 54.606 54.840 -0.245 0.000 0.831 294 L CB 0.862 42.708 42.059 -0.355 0.000 1.217 294 L HN 0.374 nan 8.230 nan 0.000 0.420 295 L N 4.051 125.184 121.223 -0.150 0.000 2.341 295 L HA 0.561 4.906 4.340 0.009 0.000 0.278 295 L C -0.261 176.520 176.870 -0.148 0.000 1.005 295 L CA -0.546 54.249 54.840 -0.074 0.000 0.818 295 L CB 2.023 44.094 42.059 0.020 0.000 1.259 295 L HN 0.545 nan 8.230 nan 0.000 0.418 296 Q N 2.688 122.425 119.800 -0.105 0.000 2.327 296 Q HA 0.679 5.025 4.340 0.009 0.000 0.270 296 Q C -1.033 174.895 176.000 -0.119 0.000 1.022 296 Q CA -0.496 55.243 55.803 -0.106 0.000 0.773 296 Q CB 2.056 30.814 28.738 0.034 0.000 1.251 296 Q HN 0.785 nan 8.270 nan 0.000 0.457 297 A N 4.907 127.609 122.820 -0.196 0.000 2.271 297 A HA 0.666 4.992 4.320 0.009 0.000 0.288 297 A C -2.425 174.910 177.584 -0.416 0.000 1.094 297 A CA -1.663 50.106 52.037 -0.448 0.000 0.828 297 A CB 0.166 18.999 19.000 -0.280 0.000 1.091 297 A HN 0.641 nan 8.150 nan 0.000 0.493 298 P HA 0.080 nan 4.420 nan 0.000 0.261 298 P C -0.630 176.571 177.300 -0.165 0.000 1.183 298 P CA 0.827 63.729 63.100 -0.329 0.000 0.761 298 P CB 0.168 31.676 31.700 -0.320 0.000 0.785 299 D N 0.088 120.434 120.400 -0.091 0.000 3.076 299 D HA -0.168 4.478 4.640 0.009 0.000 0.218 299 D C -0.217 176.062 176.300 -0.035 0.000 1.156 299 D CA 1.234 55.208 54.000 -0.042 0.000 0.921 299 D CB -0.919 39.859 40.800 -0.036 0.000 1.113 299 D HN 0.556 nan 8.370 nan 0.000 0.418 300 E N -0.401 119.768 120.200 -0.051 0.000 2.263 300 E HA 0.683 5.039 4.350 0.009 0.000 0.264 300 E C 0.029 176.608 176.600 -0.035 0.000 0.923 300 E CA -0.784 55.590 56.400 -0.044 0.000 0.802 300 E CB 1.544 31.204 29.700 -0.066 0.000 1.228 300 E HN 0.154 nan 8.360 nan 0.000 0.417 301 A N 2.560 125.360 122.820 -0.034 0.000 2.466 301 A HA 0.275 4.601 4.320 0.009 0.000 0.238 301 A C -2.066 175.409 177.584 -0.182 0.000 1.074 301 A CA -0.872 51.133 52.037 -0.054 0.000 0.774 301 A CB -0.458 18.535 19.000 -0.012 0.000 1.015 301 A HN 0.339 nan 8.150 nan 0.000 0.498 302 P HA 0.257 nan 4.420 nan 0.000 0.274 302 P C -0.701 176.331 177.300 -0.446 0.000 1.231 302 P CA 0.003 62.739 63.100 -0.608 0.000 0.790 302 P CB 0.768 31.629 31.700 -1.398 0.000 0.951 303 E N 0.590 120.598 120.200 -0.321 0.000 2.207 303 E HA 0.450 4.805 4.350 0.009 0.000 0.270 303 E C -0.824 175.523 176.600 -0.422 0.000 0.927 303 E CA -1.055 55.150 56.400 -0.325 0.000 0.799 303 E CB 1.594 31.151 29.700 -0.238 0.000 1.172 303 E HN 0.284 nan 8.360 nan 0.000 0.404 304 L N 3.095 123.974 121.223 -0.572 0.000 2.289 304 L HA 0.461 4.807 4.340 0.009 0.000 0.285 304 L C -1.624 174.757 176.870 -0.816 0.000 1.049 304 L CA 0.074 54.615 54.840 -0.498 0.000 0.804 304 L CB 0.213 42.091 42.059 -0.302 0.000 1.195 304 L HN 0.413 nan 8.230 nan 0.000 0.428 305 F N 4.305 124.040 119.950 -0.357 0.000 2.562 305 F HA 0.453 4.987 4.527 0.011 0.000 0.319 305 F C -0.328 175.245 175.800 -0.378 0.000 1.154 305 F CA -0.874 56.786 58.000 -0.567 0.000 0.931 305 F CB 1.846 40.190 39.000 -1.093 0.000 1.198 305 F HN 0.042 nan 8.300 nan 0.000 0.444 306 V N 4.737 124.584 119.914 -0.112 0.000 2.498 306 V HA 0.237 4.363 4.120 0.009 0.000 0.279 306 V C 0.239 176.444 176.094 0.185 0.000 1.048 306 V CA -0.666 61.648 62.300 0.023 0.000 0.967 306 V CB 1.303 33.172 31.823 0.077 0.000 0.988 306 V HN 0.537 nan 8.190 nan 0.000 0.473 307 L N 7.297 128.642 121.223 0.203 0.000 2.360 307 L HA 0.291 4.637 4.340 0.009 0.000 0.276 307 L C -2.045 174.928 176.870 0.172 0.000 1.121 307 L CA -1.487 53.502 54.840 0.248 0.000 0.845 307 L CB 0.633 42.764 42.059 0.121 0.000 1.143 307 L HN 0.459 nan 8.230 nan 0.000 0.452 308 P HA 0.038 nan 4.420 nan 0.000 0.263 308 P C -2.029 175.317 177.300 0.077 0.000 1.195 308 P CA -0.859 62.309 63.100 0.113 0.000 0.762 308 P CB 0.280 32.034 31.700 0.090 0.000 0.799 309 P HA -0.213 nan 4.420 nan 0.000 0.217 309 P C 1.308 178.636 177.300 0.047 0.000 1.148 309 P CA 1.297 64.436 63.100 0.065 0.000 0.828 309 P CB -0.133 31.609 31.700 0.071 0.000 0.783 310 E N -0.645 119.579 120.200 0.040 0.000 2.338 310 E HA -0.116 4.240 4.350 0.009 0.000 0.197 310 E C 1.456 178.067 176.600 0.020 0.000 1.007 310 E CA 0.904 57.320 56.400 0.027 0.000 0.849 310 E CB -0.907 28.807 29.700 0.023 0.000 0.774 310 E HN 0.224 nan 8.360 nan 0.000 0.506 311 L N 0.910 122.144 121.223 0.019 0.000 2.341 311 L HA 0.058 4.403 4.340 0.009 0.000 0.214 311 L C 0.787 177.664 176.870 0.012 0.000 1.115 311 L CA 0.550 55.394 54.840 0.008 0.000 0.820 311 L CB 0.326 42.380 42.059 -0.008 0.000 0.944 311 L HN -0.105 nan 8.230 nan 0.000 0.452 312 V N 1.554 121.478 119.914 0.018 0.000 2.288 312 V HA 0.187 4.313 4.120 0.009 0.000 0.266 312 V C -0.029 176.086 176.094 0.035 0.000 1.048 312 V CA -0.826 61.483 62.300 0.015 0.000 0.842 312 V CB 0.972 32.795 31.823 -0.001 0.000 1.064 312 V HN -0.008 nan 8.190 nan 0.000 0.472 313 L N 5.696 126.945 121.223 0.044 0.000 2.410 313 L HA 0.385 4.730 4.340 0.009 0.000 0.273 313 L C 0.215 177.116 176.870 0.052 0.000 1.144 313 L CA 0.891 55.752 54.840 0.036 0.000 0.863 313 L CB 0.315 42.391 42.059 0.029 0.000 1.140 313 L HN 0.653 nan 8.230 nan 0.000 0.463 314 E N 3.133 123.342 120.200 0.015 0.000 2.336 314 E HA 0.590 4.946 4.350 0.009 0.000 0.267 314 E C -1.456 175.082 176.600 -0.104 0.000 0.906 314 E CA -1.007 55.397 56.400 0.007 0.000 0.781 314 E CB 2.428 32.163 29.700 0.059 0.000 1.261 314 E HN 0.350 nan 8.360 nan 0.000 0.436 315 V N 3.017 122.830 119.914 -0.167 0.000 2.376 315 V HA 0.294 4.419 4.120 0.009 0.000 0.287 315 V C -2.396 173.623 176.094 -0.126 0.000 1.015 315 V CA -2.056 60.085 62.300 -0.266 0.000 0.834 315 V CB 1.092 32.489 31.823 -0.710 0.000 1.001 315 V HN 0.532 nan 8.190 nan 0.000 0.428 316 P HA 0.209 nan 4.420 nan 0.000 0.268 316 P C -0.586 176.721 177.300 0.011 0.000 1.204 316 P CA 0.018 63.088 63.100 -0.050 0.000 0.768 316 P CB 0.567 32.248 31.700 -0.032 0.000 0.842 317 L N 3.491 124.756 121.223 0.070 0.000 2.276 317 L HA 0.404 4.750 4.340 0.009 0.000 0.286 317 L C 1.147 178.184 176.870 0.279 0.000 1.061 317 L CA -0.210 54.742 54.840 0.188 0.000 0.807 317 L CB 0.424 42.655 42.059 0.286 0.000 1.177 317 L HN 0.500 nan 8.230 nan 0.000 0.429 318 E N 2.257 122.594 120.200 0.227 0.000 2.410 318 E HA 0.450 4.805 4.350 0.009 0.000 0.269 318 E C -1.279 175.347 176.600 0.043 0.000 0.937 318 E CA -0.937 55.604 56.400 0.235 0.000 0.793 318 E CB 2.344 32.150 29.700 0.178 0.000 1.314 318 E HN 0.465 nan 8.360 nan 0.000 0.447 319 H N 0.826 119.764 119.070 -0.220 0.000 2.529 319 H HA 0.255 4.817 4.556 0.009 0.000 0.348 319 H C -1.881 173.138 175.328 -0.516 0.000 1.152 319 H CA -2.367 53.383 56.048 -0.496 0.000 1.202 319 H CB 2.131 31.485 29.762 -0.680 0.000 1.562 319 H HN 0.412 nan 8.280 nan 0.000 0.515 320 P HA -0.084 nan 4.420 nan 0.000 0.221 320 P C 0.907 178.047 177.300 -0.267 0.000 1.150 320 P CA 1.438 64.060 63.100 -0.795 0.000 0.800 320 P CB 0.453 31.655 31.700 -0.829 0.000 0.787 321 T N -4.597 109.961 114.554 0.007 0.000 2.966 321 T HA 0.218 4.573 4.350 0.009 0.000 0.254 321 T C 0.755 175.412 174.700 -0.072 0.000 0.961 321 T CA -0.187 61.916 62.100 0.004 0.000 0.915 321 T CB -0.520 68.360 68.868 0.020 0.000 1.186 321 T HN -0.072 nan 8.240 nan 0.000 0.505 322 L N 2.612 123.722 121.223 -0.187 0.000 2.302 322 L HA 0.434 4.779 4.340 0.009 0.000 0.285 322 L C 1.148 177.668 176.870 -0.583 0.000 1.090 322 L CA -0.388 54.069 54.840 -0.639 0.000 0.866 322 L CB 0.737 42.034 42.059 -1.270 0.000 1.244 322 L HN 0.189 nan 8.230 nan 0.000 0.435 323 E N 3.233 123.241 120.200 -0.321 0.000 2.204 323 E HA -0.189 4.166 4.350 0.009 0.000 0.195 323 E C 1.505 178.077 176.600 -0.047 0.000 0.990 323 E CA 1.371 57.700 56.400 -0.118 0.000 0.821 323 E CB 0.061 29.760 29.700 -0.003 0.000 0.750 323 E HN 0.796 nan 8.360 nan 0.000 0.477 324 W N -0.235 121.112 121.300 0.079 0.000 2.699 324 W HA -0.019 4.646 4.660 0.010 0.000 0.249 324 W C 1.349 177.922 176.519 0.091 0.000 1.280 324 W CA -0.208 57.176 57.345 0.064 0.000 1.345 324 W CB -0.748 28.729 29.460 0.028 0.000 1.128 324 W HN -0.029 nan 8.180 nan 0.000 0.642 325 F N 2.994 122.775 119.950 -0.281 0.000 2.171 325 F HA -0.042 4.490 4.527 0.009 0.000 0.300 325 F C 2.662 178.500 175.800 0.063 0.000 1.090 325 F CA 2.617 60.543 58.000 -0.123 0.000 1.293 325 F CB -0.593 38.193 39.000 -0.356 0.000 1.013 325 F HN -0.088 nan 8.300 nan 0.000 0.486 326 A N 0.091 123.059 122.820 0.247 0.000 2.024 326 A HA -0.109 4.216 4.320 0.009 0.000 0.220 326 A C 2.271 179.920 177.584 0.108 0.000 1.164 326 A CA 1.567 53.709 52.037 0.176 0.000 0.643 326 A CB -1.398 17.682 19.000 0.133 0.000 0.806 326 A HN 0.435 nan 8.150 nan 0.000 0.451 327 A N -1.106 121.786 122.820 0.121 0.000 2.168 327 A HA 0.208 4.534 4.320 0.009 0.000 0.215 327 A C 1.625 179.245 177.584 0.060 0.000 1.152 327 A CA 0.864 52.959 52.037 0.098 0.000 0.716 327 A CB -0.289 18.789 19.000 0.129 0.000 0.794 327 A HN 0.350 nan 8.150 nan 0.000 0.465 328 L N -0.894 120.336 121.223 0.012 0.000 2.376 328 L HA 0.097 4.442 4.340 0.009 0.000 0.219 328 L C 1.874 178.754 176.870 0.018 0.000 1.133 328 L CA 1.181 56.001 54.840 -0.033 0.000 0.816 328 L CB -1.555 40.387 42.059 -0.195 0.000 0.933 328 L HN 0.643 nan 8.230 nan 0.000 0.449 329 G N -0.234 108.582 108.800 0.027 0.000 2.198 329 G HA2 -0.290 3.675 3.960 0.009 0.000 0.260 329 G HA3 -0.290 3.675 3.960 0.009 0.000 0.260 329 G C 0.398 175.311 174.900 0.022 0.000 1.025 329 G CA 0.319 45.448 45.100 0.048 0.000 0.769 329 G HN 0.331 nan 8.290 nan 0.000 0.507 330 L N -0.240 120.969 121.223 -0.023 0.000 2.436 330 L HA 0.736 5.081 4.340 0.009 0.000 0.265 330 L C 1.142 177.820 176.870 -0.320 0.000 1.168 330 L CA -0.485 54.278 54.840 -0.129 0.000 0.815 330 L CB 0.810 42.877 42.059 0.014 0.000 1.109 330 L HN 0.567 nan 8.230 nan 0.000 0.462 331 R N 1.337 121.422 120.500 -0.692 0.000 2.716 331 R HA 0.482 4.828 4.340 0.009 0.000 0.271 331 R C -2.145 174.070 176.300 -0.142 0.000 1.028 331 R CA -0.974 54.874 56.100 -0.419 0.000 0.883 331 R CB 1.817 31.827 30.300 -0.483 0.000 1.250 331 R HN 0.653 nan 8.270 nan 0.000 0.465 332 W N 1.959 123.189 121.300 -0.116 0.000 3.107 332 W HA 0.365 5.030 4.660 0.009 0.000 0.331 332 W C -1.040 175.544 176.519 0.109 0.000 1.204 332 W CA -1.033 56.332 57.345 0.033 0.000 1.184 332 W CB 2.066 31.485 29.460 -0.068 0.000 1.421 332 W HN 0.690 nan 8.180 nan 0.000 0.544 333 Y N 1.034 121.249 120.300 -0.143 0.000 2.326 333 Y HA 0.512 5.067 4.550 0.009 0.000 0.333 333 Y C 0.823 176.942 175.900 0.364 0.000 1.240 333 Y CA 0.133 58.237 58.100 0.006 0.000 1.365 333 Y CB 0.180 38.514 38.460 -0.211 0.000 1.289 333 Y HN 0.364 nan 8.280 nan 0.000 0.548 334 A N 2.209 125.279 122.820 0.418 0.000 1.930 334 A HA 0.038 4.364 4.320 0.009 0.000 0.215 334 A C 0.544 178.473 177.584 0.574 0.000 1.176 334 A CA 0.570 52.896 52.037 0.481 0.000 0.632 334 A CB -0.332 18.804 19.000 0.228 0.000 0.819 334 A HN 0.678 nan 8.150 nan 0.000 0.445 335 L N 1.845 123.362 121.223 0.490 0.000 2.277 335 L HA 0.424 4.769 4.340 0.009 0.000 0.284 335 L C -2.593 174.428 176.870 0.251 0.000 1.028 335 L CA -2.313 52.708 54.840 0.302 0.000 0.835 335 L CB 1.600 43.769 42.059 0.183 0.000 1.215 335 L HN -0.030 nan 8.230 nan 0.000 0.425 336 P HA 0.324 nan 4.420 nan 0.000 0.286 336 P C -1.351 175.849 177.300 -0.166 0.000 1.321 336 P CA -0.283 62.686 63.100 -0.218 0.000 0.790 336 P CB 1.295 32.485 31.700 -0.850 0.000 0.897 337 A N 4.450 127.178 122.820 -0.154 0.000 2.545 337 A HA 0.403 4.728 4.320 0.009 0.000 0.300 337 A C -0.307 177.043 177.584 -0.391 0.000 1.252 337 A CA -0.638 51.234 52.037 -0.276 0.000 0.753 337 A CB 0.687 19.556 19.000 -0.219 0.000 1.144 337 A HN 0.292 nan 8.150 nan 0.000 0.457 338 V N 2.750 122.252 119.914 -0.686 0.000 2.521 338 V HA 0.256 4.382 4.120 0.009 0.000 0.286 338 V C 1.262 176.975 176.094 -0.634 0.000 1.034 338 V CA 1.158 63.037 62.300 -0.700 0.000 1.045 338 V CB 1.124 32.330 31.823 -1.029 0.000 0.974 338 V HN 1.080 nan 8.190 nan 0.000 0.480 339 S N 1.815 117.331 115.700 -0.306 0.000 2.666 339 S HA 0.065 4.541 4.470 0.009 0.000 0.239 339 S C 0.741 175.303 174.600 -0.063 0.000 1.031 339 S CA 0.102 58.200 58.200 -0.170 0.000 1.015 339 S CB -0.398 62.734 63.200 -0.114 0.000 0.981 339 S HN 0.922 nan 8.310 nan 0.000 0.547 340 N N 0.315 118.973 118.700 -0.069 0.000 2.177 340 N HA 0.304 5.049 4.740 0.009 0.000 0.218 340 N C 0.072 175.543 175.510 -0.065 0.000 1.182 340 N CA -0.549 52.466 53.050 -0.058 0.000 0.882 340 N CB 0.148 38.581 38.487 -0.089 0.000 1.052 340 N HN 0.239 nan 8.380 nan 0.000 0.519 341 M N 1.436 121.055 119.600 0.030 0.000 2.274 341 M HA 0.248 4.733 4.480 0.009 0.000 0.344 341 M C -0.434 175.982 176.300 0.194 0.000 1.161 341 M CA -0.702 54.675 55.300 0.128 0.000 1.126 341 M CB 2.218 34.982 32.600 0.272 0.000 1.522 341 M HN 0.160 nan 8.290 nan 0.000 0.461 342 L N 3.653 124.975 121.223 0.165 0.000 2.276 342 L HA 0.393 4.738 4.340 0.009 0.000 0.286 342 L C -1.027 175.974 176.870 0.219 0.000 1.061 342 L CA -0.717 54.220 54.840 0.162 0.000 0.807 342 L CB 0.785 42.886 42.059 0.071 0.000 1.177 342 L HN 0.581 nan 8.230 nan 0.000 0.429 343 L N 5.647 127.001 121.223 0.219 0.000 2.257 343 L HA 0.403 4.748 4.340 0.009 0.000 0.290 343 L C -0.383 176.527 176.870 0.067 0.000 1.044 343 L CA 0.298 55.169 54.840 0.052 0.000 0.810 343 L CB 0.977 43.052 42.059 0.027 0.000 1.193 343 L HN 0.614 nan 8.230 nan 0.000 0.425 344 E N 6.665 126.828 120.200 -0.062 0.000 2.133 344 E HA 0.380 4.735 4.350 0.009 0.000 0.274 344 E C -1.529 175.003 176.600 -0.114 0.000 0.930 344 E CA -0.425 55.949 56.400 -0.044 0.000 0.770 344 E CB 1.011 30.683 29.700 -0.047 0.000 1.104 344 E HN 0.718 nan 8.360 nan 0.000 0.403 345 I N 2.617 123.124 120.570 -0.105 0.000 2.468 345 I HA 0.269 4.444 4.170 0.009 0.000 0.285 345 I C 0.827 176.747 176.117 -0.327 0.000 1.039 345 I CA -0.695 60.411 61.300 -0.323 0.000 1.074 345 I CB 2.003 39.745 38.000 -0.430 0.000 1.228 345 I HN 0.778 nan 8.210 nan 0.000 0.436 346 G N 4.221 112.865 108.800 -0.260 0.000 2.341 346 G HA2 -0.131 3.835 3.960 0.009 0.000 0.292 346 G HA3 -0.131 3.835 3.960 0.009 0.000 0.292 346 G C 1.044 176.024 174.900 0.134 0.000 1.021 346 G CA 0.807 45.942 45.100 0.059 0.000 0.905 346 G HN 1.572 nan 8.290 nan 0.000 0.508 347 G N -2.043 106.781 108.800 0.040 0.000 2.199 347 G HA2 -0.253 3.712 3.960 0.009 0.000 0.254 347 G HA3 -0.253 3.712 3.960 0.009 0.000 0.254 347 G C 0.506 175.379 174.900 -0.045 0.000 0.982 347 G CA 0.534 45.653 45.100 0.031 0.000 0.632 347 G HN 1.302 nan 8.290 nan 0.000 0.529 348 L N 0.752 121.900 121.223 -0.125 0.000 2.350 348 L HA 0.541 4.886 4.340 0.009 0.000 0.275 348 L C 0.314 176.996 176.870 -0.314 0.000 1.099 348 L CA -0.335 54.319 54.840 -0.310 0.000 0.808 348 L CB 1.095 42.862 42.059 -0.486 0.000 1.149 348 L HN 0.170 nan 8.230 nan 0.000 0.442 349 E N 3.064 123.018 120.200 -0.409 0.000 2.145 349 E HA 0.316 4.671 4.350 0.009 0.000 0.262 349 E C -1.419 174.954 176.600 -0.379 0.000 0.883 349 E CA -0.382 55.860 56.400 -0.263 0.000 0.748 349 E CB 1.302 30.918 29.700 -0.140 0.000 1.140 349 E HN 0.279 nan 8.360 nan 0.000 0.417 350 F N 2.116 122.043 119.950 -0.039 0.000 2.334 350 F HA 0.081 4.615 4.527 0.010 0.000 0.365 350 F C 1.617 177.451 175.800 0.057 0.000 1.124 350 F CA -0.444 57.559 58.000 0.004 0.000 1.166 350 F CB 0.917 39.907 39.000 -0.017 0.000 1.355 350 F HN 0.409 nan 8.300 nan 0.000 0.532 351 S N 1.387 117.192 115.700 0.176 0.000 2.481 351 S HA 0.242 4.717 4.470 0.009 0.000 0.231 351 S C 0.786 175.497 174.600 0.186 0.000 0.996 351 S CA 0.283 58.569 58.200 0.144 0.000 0.942 351 S CB 0.047 63.308 63.200 0.100 0.000 0.768 351 S HN 0.490 nan 8.310 nan 0.000 0.520 352 A N 0.485 123.463 122.820 0.263 0.000 2.410 352 A HA 0.835 5.161 4.320 0.009 0.000 0.289 352 A C -0.223 177.597 177.584 0.393 0.000 1.200 352 A CA -0.203 52.010 52.037 0.294 0.000 0.751 352 A CB 1.031 20.179 19.000 0.246 0.000 1.161 352 A HN 1.031 nan 8.150 nan 0.000 0.459 353 A N 4.159 127.165 122.820 0.311 0.000 3.399 353 A HA 0.628 4.953 4.320 0.009 0.000 0.262 353 A C -3.087 174.643 177.584 0.243 0.000 1.145 353 A CA -0.868 51.318 52.037 0.248 0.000 0.916 353 A CB 0.360 19.490 19.000 0.217 0.000 1.360 353 A HN 0.503 nan 8.150 nan 0.000 0.628 354 P HA 0.480 nan 4.420 nan 0.000 0.271 354 P C -0.698 176.616 177.300 0.023 0.000 1.216 354 P CA 0.334 63.408 63.100 -0.043 0.000 0.776 354 P CB 0.367 31.990 31.700 -0.128 0.000 0.881 355 F N -0.670 119.212 119.950 -0.115 0.000 2.603 355 F HA 0.790 5.321 4.527 0.008 0.000 0.317 355 F C -0.657 175.060 175.800 -0.137 0.000 1.066 355 F CA -1.173 56.772 58.000 -0.092 0.000 0.941 355 F CB 1.633 40.475 39.000 -0.263 0.000 1.291 355 F HN 0.406 nan 8.300 nan 0.000 0.472 356 S N 0.180 115.965 115.700 0.141 0.000 2.556 356 S HA 0.936 5.411 4.470 0.009 0.000 0.271 356 S C -0.794 173.783 174.600 -0.037 0.000 1.135 356 S CA -0.148 58.066 58.200 0.023 0.000 0.858 356 S CB 1.463 64.741 63.200 0.131 0.000 1.114 356 S HN 1.506 nan 8.310 nan 0.000 0.468 357 G N 0.143 108.871 108.800 -0.120 0.000 3.366 357 G HA2 0.746 4.711 3.960 0.009 0.000 0.179 357 G HA3 0.746 4.711 3.960 0.009 0.000 0.179 357 G C -1.450 173.452 174.900 0.004 0.000 1.143 357 G CA -0.357 44.605 45.100 -0.230 0.000 0.810 357 G HN 1.110 nan 8.290 nan 0.000 0.697 358 W N -1.542 119.761 121.300 0.005 0.000 3.029 358 W HA 0.815 5.479 4.660 0.007 0.000 0.339 358 W C -1.656 174.854 176.519 -0.016 0.000 1.198 358 W CA -2.108 55.252 57.345 0.024 0.000 1.148 358 W CB 0.488 30.007 29.460 0.098 0.000 1.451 358 W HN 0.384 nan 8.180 nan 0.000 0.564 359 Y N 2.530 123.017 120.300 0.310 0.000 2.346 359 Y HA 0.247 4.803 4.550 0.010 0.000 0.330 359 Y C 0.946 176.913 175.900 0.112 0.000 1.178 359 Y CA -0.550 57.614 58.100 0.106 0.000 1.331 359 Y CB 1.115 39.540 38.460 -0.059 0.000 1.253 359 Y HN 0.400 nan 8.280 nan 0.000 0.529 360 M N 2.480 122.226 119.600 0.245 0.000 2.180 360 M HA 0.145 4.631 4.480 0.009 0.000 0.358 360 M C 1.118 177.426 176.300 0.013 0.000 1.233 360 M CA -0.104 55.274 55.300 0.130 0.000 1.114 360 M CB 0.947 33.599 32.600 0.086 0.000 1.594 360 M HN 0.867 nan 8.290 nan 0.000 0.467 361 S N 1.281 116.945 115.700 -0.059 0.000 2.400 361 S HA -0.158 4.317 4.470 0.009 0.000 0.232 361 S C 1.522 175.991 174.600 -0.220 0.000 1.025 361 S CA 1.812 59.894 58.200 -0.197 0.000 0.993 361 S CB -1.166 61.945 63.200 -0.148 0.000 0.808 361 S HN 0.923 nan 8.310 nan 0.000 0.478 362 T N 0.112 114.568 114.554 -0.162 0.000 2.881 362 T HA -0.040 4.315 4.350 0.009 0.000 0.270 362 T C 1.543 176.097 174.700 -0.244 0.000 1.068 362 T CA 1.226 63.184 62.100 -0.237 0.000 1.131 362 T CB -0.587 68.097 68.868 -0.307 0.000 0.871 362 T HN 0.588 nan 8.240 nan 0.000 0.479 363 E N 0.952 121.030 120.200 -0.203 0.000 2.058 363 E HA -0.065 4.291 4.350 0.009 0.000 0.194 363 E C 2.088 178.453 176.600 -0.392 0.000 0.997 363 E CA 1.527 57.810 56.400 -0.195 0.000 0.801 363 E CB -0.312 29.394 29.700 0.011 0.000 0.746 363 E HN 0.586 nan 8.360 nan 0.000 0.450 364 I N 0.289 120.492 120.570 -0.611 0.000 2.206 364 I HA -0.091 4.085 4.170 0.009 0.000 0.239 364 I C 2.617 178.381 176.117 -0.587 0.000 1.078 364 I CA 1.040 61.796 61.300 -0.906 0.000 1.367 364 I CB -0.574 36.770 38.000 -1.094 0.000 1.078 364 I HN 0.128 nan 8.210 nan 0.000 0.413 365 G N 0.048 108.606 108.800 -0.404 0.000 2.422 365 G HA2 -0.177 3.789 3.960 0.009 0.000 0.218 365 G HA3 -0.177 3.789 3.960 0.009 0.000 0.218 365 G C 1.621 176.404 174.900 -0.194 0.000 1.146 365 G CA 1.566 46.519 45.100 -0.245 0.000 0.769 365 G HN 0.313 nan 8.290 nan 0.000 0.547 366 T N -0.214 114.206 114.554 -0.222 0.000 3.053 366 T HA 0.110 4.465 4.350 0.009 0.000 0.236 366 T C 2.523 177.119 174.700 -0.173 0.000 0.996 366 T CA 0.214 62.206 62.100 -0.181 0.000 1.185 366 T CB 0.105 68.851 68.868 -0.203 0.000 0.892 366 T HN 0.019 nan 8.240 nan 0.000 0.432 367 R N 2.004 122.381 120.500 -0.204 0.000 2.052 367 R HA 0.171 4.516 4.340 0.009 0.000 0.226 367 R C 2.142 178.335 176.300 -0.178 0.000 1.145 367 R CA 1.023 57.015 56.100 -0.180 0.000 0.952 367 R CB -1.120 29.076 30.300 -0.173 0.000 0.847 367 R HN 0.314 nan 8.270 nan 0.000 0.431 368 N N 0.993 119.539 118.700 -0.257 0.000 2.142 368 N HA -0.068 4.678 4.740 0.009 0.000 0.186 368 N C 1.967 177.427 175.510 -0.084 0.000 1.023 368 N CA 1.041 53.947 53.050 -0.240 0.000 0.852 368 N CB -0.178 37.868 38.487 -0.733 0.000 0.998 368 N HN 0.185 nan 8.380 nan 0.000 0.424 369 L N -0.801 120.321 121.223 -0.168 0.000 2.298 369 L HA 0.082 4.427 4.340 0.009 0.000 0.209 369 L C 1.427 178.330 176.870 0.055 0.000 1.084 369 L CA 0.453 55.285 54.840 -0.014 0.000 0.816 369 L CB 0.139 42.157 42.059 -0.069 0.000 0.967 369 L HN 0.156 nan 8.230 nan 0.000 0.460 370 C N -1.611 117.682 119.300 -0.012 0.000 3.065 370 C HA 0.167 4.632 4.460 0.009 0.000 0.285 370 C C 0.722 175.706 174.990 -0.011 0.000 1.257 370 C CA -0.923 58.098 59.018 0.005 0.000 1.691 370 C CB -0.293 27.436 27.740 -0.018 0.000 2.089 370 C HN 0.296 nan 8.230 nan 0.000 0.630 371 D N 2.673 123.037 120.400 -0.061 0.000 2.488 371 D HA 0.056 4.701 4.640 0.009 0.000 0.238 371 D C -1.416 174.869 176.300 -0.025 0.000 1.138 371 D CA -1.003 52.943 54.000 -0.090 0.000 0.873 371 D CB 0.682 41.276 40.800 -0.343 0.000 1.183 371 D HN 0.173 nan 8.370 nan 0.000 0.458 372 P HA -0.103 nan 4.420 nan 0.000 0.223 372 P C 0.678 178.065 177.300 0.145 0.000 1.151 372 P CA 1.056 64.230 63.100 0.123 0.000 0.787 372 P CB -0.003 31.779 31.700 0.136 0.000 0.788 373 H N -2.413 116.667 119.070 0.016 0.000 2.529 373 H HA 0.339 4.901 4.556 0.009 0.000 0.277 373 H C 0.893 176.229 175.328 0.012 0.000 1.004 373 H CA -0.107 55.948 56.048 0.012 0.000 1.167 373 H CB 0.000 29.770 29.762 0.012 0.000 1.445 373 H HN -0.028 nan 8.280 nan 0.000 0.554 374 R N -0.172 120.218 120.500 -0.183 0.000 2.769 374 R HA 0.175 4.521 4.340 0.009 0.000 0.117 374 R C 1.180 177.439 176.300 -0.069 0.000 1.152 374 R CA -0.672 55.352 56.100 -0.127 0.000 0.887 374 R CB -0.833 29.408 30.300 -0.099 0.000 1.099 374 R HN 0.097 nan 8.270 nan 0.000 0.398 375 Y N 1.687 122.003 120.300 0.026 0.000 2.421 375 Y HA -0.058 4.497 4.550 0.009 0.000 0.292 375 Y C 0.832 176.758 175.900 0.044 0.000 1.136 375 Y CA 1.450 59.584 58.100 0.056 0.000 1.255 375 Y CB -0.165 38.370 38.460 0.124 0.000 0.991 375 Y HN 0.561 nan 8.280 nan 0.000 0.552 376 N N 0.777 119.568 118.700 0.153 0.000 2.725 376 N HA -0.225 4.520 4.740 0.009 0.000 0.251 376 N C 0.430 176.020 175.510 0.133 0.000 1.031 376 N CA 0.384 53.500 53.050 0.110 0.000 0.720 376 N CB -1.101 37.433 38.487 0.079 0.000 0.930 376 N HN 0.621 nan 8.380 nan 0.000 0.543 377 I N -3.282 117.378 120.570 0.151 0.000 3.793 377 I HA 0.044 4.219 4.170 0.009 0.000 0.315 377 I C 1.715 177.925 176.117 0.154 0.000 1.275 377 I CA -0.404 60.984 61.300 0.146 0.000 1.214 377 I CB 0.014 38.103 38.000 0.149 0.000 1.018 377 I HN 0.075 nan 8.210 nan 0.000 0.439 378 L N 1.696 123.021 121.223 0.171 0.000 2.012 378 L HA -0.195 4.151 4.340 0.009 0.000 0.210 378 L C 2.582 179.653 176.870 0.335 0.000 1.073 378 L CA 2.073 57.050 54.840 0.228 0.000 0.748 378 L CB -0.975 41.192 42.059 0.179 0.000 0.891 378 L HN 0.497 nan 8.230 nan 0.000 0.431 379 E N -0.907 119.492 120.200 0.332 0.000 2.051 379 E HA -0.243 4.112 4.350 0.009 0.000 0.192 379 E C 1.745 178.381 176.600 0.060 0.000 0.991 379 E CA 1.432 57.949 56.400 0.195 0.000 0.799 379 E CB 0.042 29.799 29.700 0.096 0.000 0.748 379 E HN 0.487 nan 8.360 nan 0.000 0.449 380 D N 0.013 120.452 120.400 0.064 0.000 2.116 380 D HA -0.170 4.475 4.640 0.009 0.000 0.193 380 D C 2.067 178.370 176.300 0.005 0.000 0.998 380 D CA 1.288 55.295 54.000 0.012 0.000 0.836 380 D CB -0.303 40.511 40.800 0.023 0.000 0.951 380 D HN 0.142 nan 8.370 nan 0.000 0.449 381 V N 1.419 121.391 119.914 0.096 0.000 2.358 381 V HA -0.187 3.938 4.120 0.009 0.000 0.246 381 V C 2.556 178.741 176.094 0.152 0.000 1.047 381 V CA 1.627 64.032 62.300 0.174 0.000 1.035 381 V CB -0.775 31.231 31.823 0.304 0.000 0.658 381 V HN 0.178 nan 8.190 nan 0.000 0.452 382 A N -0.101 122.819 122.820 0.166 0.000 1.908 382 A HA -0.171 4.154 4.320 0.009 0.000 0.218 382 A C 2.407 179.976 177.584 -0.026 0.000 1.181 382 A CA 2.117 54.239 52.037 0.142 0.000 0.627 382 A CB -0.705 18.457 19.000 0.270 0.000 0.818 382 A HN 0.332 nan 8.150 nan 0.000 0.445 383 V N -0.581 119.270 119.914 -0.105 0.000 2.287 383 V HA -0.351 3.774 4.120 0.009 0.000 0.248 383 V C 2.661 178.612 176.094 -0.238 0.000 1.053 383 V CA 2.164 64.360 62.300 -0.172 0.000 1.027 383 V CB -1.128 30.593 31.823 -0.170 0.000 0.646 383 V HN 0.730 nan 8.190 nan 0.000 0.447 384 C N -0.407 118.681 119.300 -0.353 0.000 2.422 384 C HA -0.158 4.308 4.460 0.009 0.000 0.279 384 C C 2.679 177.293 174.990 -0.626 0.000 1.305 384 C CA 0.964 59.530 59.018 -0.755 0.000 1.757 384 C CB -1.119 25.767 27.740 -1.424 0.000 1.962 384 C HN 0.532 nan 8.230 nan 0.000 0.499 385 M N -0.074 119.407 119.600 -0.198 0.000 2.619 385 M HA 0.010 4.495 4.480 0.009 0.000 0.251 385 M C 0.585 176.890 176.300 0.009 0.000 1.106 385 M CA 1.114 56.459 55.300 0.075 0.000 1.086 385 M CB -0.458 32.266 32.600 0.207 0.000 1.465 385 M HN 0.313 nan 8.290 nan 0.000 0.506 386 D N 0.892 121.246 120.400 -0.076 0.000 2.835 386 D HA -0.131 4.515 4.640 0.009 0.000 0.230 386 D C -0.867 175.410 176.300 -0.037 0.000 1.130 386 D CA 0.295 54.254 54.000 -0.070 0.000 0.738 386 D CB -0.865 39.904 40.800 -0.052 0.000 1.090 386 D HN 0.277 nan 8.370 nan 0.000 0.433 387 L N -0.084 121.119 121.223 -0.033 0.000 2.399 387 L HA 0.387 4.733 4.340 0.009 0.000 0.265 387 L C 0.875 177.690 176.870 -0.091 0.000 1.089 387 L CA -0.760 54.079 54.840 -0.002 0.000 0.802 387 L CB 0.679 42.798 42.059 0.100 0.000 1.180 387 L HN 0.031 nan 8.230 nan 0.000 0.454 388 D N 0.499 120.866 120.400 -0.055 0.000 2.402 388 D HA 0.012 4.658 4.640 0.009 0.000 0.235 388 D C 1.045 177.167 176.300 -0.297 0.000 1.226 388 D CA -0.143 53.786 54.000 -0.117 0.000 0.918 388 D CB 0.788 41.573 40.800 -0.025 0.000 1.043 388 D HN 0.597 nan 8.370 nan 0.000 0.506 389 T N 0.746 114.941 114.554 -0.598 0.000 3.148 389 T HA -0.036 4.319 4.350 0.009 0.000 0.253 389 T C 1.342 175.682 174.700 -0.601 0.000 1.134 389 T CA -0.012 61.313 62.100 -1.292 0.000 1.051 389 T CB -0.089 67.947 68.868 -1.388 0.000 0.959 389 T HN 0.377 nan 8.240 nan 0.000 0.525 390 R N 0.287 120.635 120.500 -0.254 0.000 2.317 390 R HA 0.324 4.670 4.340 0.009 0.000 0.208 390 R C 0.698 177.021 176.300 0.038 0.000 0.914 390 R CA -0.107 55.945 56.100 -0.080 0.000 1.060 390 R CB -0.269 29.988 30.300 -0.072 0.000 1.015 390 R HN 0.266 nan 8.270 nan 0.000 0.498 391 T N -0.407 114.211 114.554 0.107 0.000 2.921 391 T HA 0.179 4.535 4.350 0.009 0.000 0.297 391 T C 0.915 175.787 174.700 0.286 0.000 1.013 391 T CA -0.299 61.897 62.100 0.161 0.000 0.990 391 T CB 1.718 70.644 68.868 0.098 0.000 1.023 391 T HN 0.281 nan 8.240 nan 0.000 0.447 392 T N 1.190 115.869 114.554 0.208 0.000 2.788 392 T HA -0.112 4.243 4.350 0.009 0.000 0.268 392 T C 2.087 176.840 174.700 0.089 0.000 1.044 392 T CA 1.720 63.901 62.100 0.136 0.000 1.139 392 T CB -0.615 68.287 68.868 0.056 0.000 0.867 392 T HN 0.697 nan 8.240 nan 0.000 0.454 393 S N 1.868 117.622 115.700 0.090 0.000 2.607 393 S HA -0.005 4.470 4.470 0.009 0.000 0.224 393 S C 2.089 176.737 174.600 0.079 0.000 0.969 393 S CA 0.659 58.897 58.200 0.062 0.000 0.927 393 S CB -0.816 62.413 63.200 0.048 0.000 0.772 393 S HN 0.745 nan 8.310 nan 0.000 0.533 394 S N 1.790 117.572 115.700 0.136 0.000 2.515 394 S HA 0.165 4.640 4.470 0.009 0.000 0.231 394 S C 1.038 175.721 174.600 0.138 0.000 0.987 394 S CA 0.391 58.680 58.200 0.150 0.000 0.936 394 S CB -1.041 62.281 63.200 0.204 0.000 0.766 394 S HN 0.695 nan 8.310 nan 0.000 0.528 395 L N 0.531 121.805 121.223 0.085 0.000 3.843 395 L HA -0.178 4.168 4.340 0.009 0.000 0.411 395 L C 1.653 178.542 176.870 0.032 0.000 1.205 395 L CA 0.730 55.568 54.840 -0.003 0.000 0.945 395 L CB -2.603 39.459 42.059 0.005 0.000 1.929 395 L HN 0.748 nan 8.230 nan 0.000 0.934 396 W N 0.176 121.487 121.300 0.020 0.000 2.374 396 W HA -0.164 4.501 4.660 0.009 0.000 0.288 396 W C 1.722 178.259 176.519 0.030 0.000 1.218 396 W CA 1.374 58.734 57.345 0.025 0.000 1.245 396 W CB -0.677 28.796 29.460 0.020 0.000 1.126 396 W HN 0.282 nan 8.180 nan 0.000 0.545 397 K N 1.056 121.067 120.400 -0.648 0.000 2.025 397 K HA -0.149 4.176 4.320 0.009 0.000 0.207 397 K C 1.569 178.041 176.600 -0.213 0.000 1.049 397 K CA 2.304 58.236 56.287 -0.592 0.000 0.933 397 K CB -0.354 31.653 32.500 -0.822 0.000 0.714 397 K HN 0.031 nan 8.250 nan 0.000 0.438 398 D N 0.710 121.006 120.400 -0.174 0.000 2.117 398 D HA -0.137 4.509 4.640 0.009 0.000 0.197 398 D C 1.662 177.956 176.300 -0.011 0.000 0.987 398 D CA 1.264 55.215 54.000 -0.082 0.000 0.829 398 D CB 0.034 40.792 40.800 -0.070 0.000 0.961 398 D HN 0.102 nan 8.370 nan 0.000 0.460 399 K N 0.401 120.820 120.400 0.032 0.000 2.025 399 K HA -0.010 4.315 4.320 0.009 0.000 0.207 399 K C 2.210 178.873 176.600 0.106 0.000 1.049 399 K CA 1.103 57.437 56.287 0.077 0.000 0.933 399 K CB -0.147 32.419 32.500 0.110 0.000 0.714 399 K HN 0.086 nan 8.250 nan 0.000 0.438 400 A N 1.501 124.406 122.820 0.140 0.000 1.877 400 A HA -0.139 4.186 4.320 0.009 0.000 0.216 400 A C 2.379 180.042 177.584 0.131 0.000 1.186 400 A CA 1.921 54.066 52.037 0.180 0.000 0.620 400 A CB -0.817 18.330 19.000 0.245 0.000 0.822 400 A HN 0.341 nan 8.150 nan 0.000 0.443 401 A N -0.587 122.271 122.820 0.063 0.000 1.940 401 A HA -0.037 4.289 4.320 0.009 0.000 0.219 401 A C 2.233 179.827 177.584 0.017 0.000 1.176 401 A CA 1.872 53.922 52.037 0.021 0.000 0.631 401 A CB -0.968 18.008 19.000 -0.040 0.000 0.814 401 A HN 0.409 nan 8.150 nan 0.000 0.446 402 V N 0.383 120.313 119.914 0.028 0.000 2.343 402 V HA -0.215 3.910 4.120 0.009 0.000 0.247 402 V C 2.506 178.628 176.094 0.047 0.000 1.051 402 V CA 2.147 64.467 62.300 0.034 0.000 1.036 402 V CB -0.671 31.180 31.823 0.046 0.000 0.654 402 V HN 0.550 nan 8.190 nan 0.000 0.451 403 E N -0.216 120.034 120.200 0.082 0.000 2.152 403 E HA -0.084 4.272 4.350 0.009 0.000 0.192 403 E C 2.131 178.755 176.600 0.040 0.000 0.983 403 E CA 1.016 57.482 56.400 0.110 0.000 0.818 403 E CB -0.179 29.583 29.700 0.104 0.000 0.758 403 E HN 0.586 nan 8.360 nan 0.000 0.467 404 I N 1.618 122.235 120.570 0.079 0.000 2.252 404 I HA -0.229 3.946 4.170 0.009 0.000 0.245 404 I C 2.164 178.261 176.117 -0.034 0.000 1.102 404 I CA 0.744 62.092 61.300 0.080 0.000 1.385 404 I CB -0.289 37.821 38.000 0.184 0.000 1.064 404 I HN 0.045 nan 8.210 nan 0.000 0.414 405 N N 0.777 119.453 118.700 -0.040 0.000 2.166 405 N HA -0.177 4.568 4.740 0.009 0.000 0.186 405 N C 1.925 177.390 175.510 -0.075 0.000 1.019 405 N CA 1.235 54.243 53.050 -0.070 0.000 0.856 405 N CB -0.175 38.276 38.487 -0.059 0.000 0.993 405 N HN 0.202 nan 8.380 nan 0.000 0.426 406 L N 1.566 122.739 121.223 -0.083 0.000 2.046 406 L HA -0.051 4.295 4.340 0.009 0.000 0.208 406 L C 2.273 179.000 176.870 -0.238 0.000 1.077 406 L CA 1.429 56.181 54.840 -0.148 0.000 0.747 406 L CB -0.826 41.126 42.059 -0.178 0.000 0.896 406 L HN 0.061 nan 8.230 nan 0.000 0.432 407 A N -1.115 121.511 122.820 -0.324 0.000 1.908 407 A HA -0.183 4.143 4.320 0.009 0.000 0.218 407 A C 2.279 179.798 177.584 -0.109 0.000 1.181 407 A CA 2.150 53.961 52.037 -0.376 0.000 0.627 407 A CB -1.170 17.332 19.000 -0.829 0.000 0.818 407 A HN 0.307 nan 8.150 nan 0.000 0.445 408 V N -0.065 119.802 119.914 -0.078 0.000 2.255 408 V HA -0.286 3.839 4.120 0.009 0.000 0.247 408 V C 2.594 178.702 176.094 0.023 0.000 1.051 408 V CA 2.123 64.417 62.300 -0.010 0.000 1.018 408 V CB -0.795 30.941 31.823 -0.145 0.000 0.641 408 V HN 0.576 nan 8.190 nan 0.000 0.445 409 L N -0.628 120.573 121.223 -0.038 0.000 2.017 409 L HA -0.234 4.111 4.340 0.009 0.000 0.208 409 L C 2.612 179.513 176.870 0.052 0.000 1.073 409 L CA 2.238 57.072 54.840 -0.010 0.000 0.745 409 L CB -0.798 41.248 42.059 -0.022 0.000 0.894 409 L HN 0.492 nan 8.230 nan 0.000 0.432 410 H N -0.482 118.545 119.070 -0.072 0.000 2.319 410 H HA -0.149 4.413 4.556 0.010 0.000 0.299 410 H C 2.321 177.639 175.328 -0.017 0.000 1.092 410 H CA 2.047 58.046 56.048 -0.081 0.000 1.302 410 H CB 0.050 29.702 29.762 -0.183 0.000 1.373 410 H HN 0.174 nan 8.280 nan 0.000 0.497 411 S N -0.332 115.358 115.700 -0.017 0.000 2.355 411 S HA -0.096 4.379 4.470 0.009 0.000 0.222 411 S C 1.911 176.498 174.600 -0.023 0.000 1.031 411 S CA 1.119 59.289 58.200 -0.049 0.000 0.993 411 S CB -0.465 62.786 63.200 0.085 0.000 0.859 411 S HN 0.314 nan 8.310 nan 0.000 0.453 412 F N 2.144 122.043 119.950 -0.084 0.000 2.126 412 F HA -0.128 4.404 4.527 0.009 0.000 0.299 412 F C 2.688 178.437 175.800 -0.085 0.000 1.096 412 F CA 1.207 59.175 58.000 -0.053 0.000 1.255 412 F CB -0.681 38.310 39.000 -0.015 0.000 0.997 412 F HN 0.219 nan 8.300 nan 0.000 0.479 413 Q N -0.640 119.204 119.800 0.073 0.000 2.124 413 Q HA -0.209 4.137 4.340 0.009 0.000 0.202 413 Q C 2.217 178.155 176.000 -0.103 0.000 0.977 413 Q CA 1.288 57.076 55.803 -0.025 0.000 0.850 413 Q CB -0.429 28.285 28.738 -0.040 0.000 0.901 413 Q HN 0.329 nan 8.270 nan 0.000 0.429 414 L N 0.286 121.390 121.223 -0.198 0.000 2.027 414 L HA -0.088 4.258 4.340 0.009 0.000 0.206 414 L C 1.972 178.759 176.870 -0.139 0.000 1.074 414 L CA 1.884 56.595 54.840 -0.215 0.000 0.745 414 L CB -0.572 41.285 42.059 -0.337 0.000 0.898 414 L HN 0.113 nan 8.230 nan 0.000 0.433 415 A N -1.335 121.401 122.820 -0.140 0.000 2.235 415 A HA -0.017 4.309 4.320 0.009 0.000 0.208 415 A C 0.692 178.215 177.584 -0.101 0.000 1.172 415 A CA 0.163 52.123 52.037 -0.129 0.000 0.786 415 A CB -0.436 18.452 19.000 -0.185 0.000 0.804 415 A HN 0.433 nan 8.150 nan 0.000 0.479 416 K N -1.151 119.202 120.400 -0.078 0.000 3.125 416 K HA -0.127 4.198 4.320 0.009 0.000 0.268 416 K C -0.678 175.897 176.600 -0.041 0.000 1.078 416 K CA 0.810 57.064 56.287 -0.055 0.000 0.775 416 K CB -2.679 29.788 32.500 -0.055 0.000 1.253 416 K HN 0.289 nan 8.250 nan 0.000 0.486 417 V N 1.207 121.112 119.914 -0.015 0.000 2.417 417 V HA 0.156 4.282 4.120 0.009 0.000 0.291 417 V C 0.852 177.039 176.094 0.155 0.000 1.024 417 V CA -0.681 61.648 62.300 0.047 0.000 0.861 417 V CB 1.934 33.733 31.823 -0.040 0.000 0.985 417 V HN 0.279 nan 8.190 nan 0.000 0.436 418 T N 6.486 121.078 114.554 0.064 0.000 2.905 418 T HA 0.324 4.679 4.350 0.009 0.000 0.299 418 T C -0.243 174.505 174.700 0.081 0.000 1.024 418 T CA 1.050 63.105 62.100 -0.074 0.000 1.151 418 T CB -0.058 68.623 68.868 -0.312 0.000 0.987 418 T HN 0.563 nan 8.240 nan 0.000 0.535 419 I N 2.550 123.112 120.570 -0.014 0.000 3.004 419 I HA 0.642 4.818 4.170 0.009 0.000 0.305 419 I C -1.519 174.617 176.117 0.031 0.000 1.312 419 I CA -0.990 60.338 61.300 0.047 0.000 0.992 419 I CB 2.029 39.978 38.000 -0.085 0.000 1.282 419 I HN 0.424 nan 8.210 nan 0.000 0.449 420 V N 4.795 124.793 119.914 0.140 0.000 2.588 420 V HA 0.468 4.593 4.120 0.009 0.000 0.304 420 V C -1.126 175.019 176.094 0.085 0.000 1.042 420 V CA -0.309 62.073 62.300 0.136 0.000 0.877 420 V CB 2.117 34.105 31.823 0.276 0.000 0.996 420 V HN 0.874 nan 8.190 nan 0.000 0.425 421 D N 4.118 124.546 120.400 0.048 0.000 2.358 421 D HA 0.156 4.802 4.640 0.009 0.000 0.244 421 D C 1.313 177.617 176.300 0.006 0.000 1.163 421 D CA 0.213 54.227 54.000 0.024 0.000 0.945 421 D CB 0.483 41.271 40.800 -0.020 0.000 1.152 421 D HN 0.733 nan 8.370 nan 0.000 0.451 422 H N 0.145 119.147 119.070 -0.113 0.000 2.421 422 H HA -0.158 4.404 4.556 0.009 0.000 0.298 422 H C 1.074 176.300 175.328 -0.170 0.000 1.087 422 H CA 1.432 57.375 56.048 -0.174 0.000 1.330 422 H CB -0.656 28.945 29.762 -0.267 0.000 1.388 422 H HN 0.533 nan 8.280 nan 0.000 0.526 423 H N 1.217 120.093 119.070 -0.323 0.000 2.326 423 H HA 0.113 4.675 4.556 0.009 0.000 0.301 423 H C 2.524 177.829 175.328 -0.037 0.000 1.081 423 H CA 1.419 57.368 56.048 -0.165 0.000 1.334 423 H CB -0.328 29.304 29.762 -0.216 0.000 1.385 423 H HN 0.524 nan 8.280 nan 0.000 0.504 424 A N 1.277 124.150 122.820 0.088 0.000 1.930 424 A HA -0.016 4.310 4.320 0.009 0.000 0.217 424 A C 2.681 180.335 177.584 0.117 0.000 1.175 424 A CA 1.490 53.583 52.037 0.093 0.000 0.627 424 A CB -0.693 18.352 19.000 0.076 0.000 0.815 424 A HN 0.424 nan 8.150 nan 0.000 0.443 425 A N -0.116 122.773 122.820 0.114 0.000 1.902 425 A HA -0.101 4.224 4.320 0.009 0.000 0.217 425 A C 2.447 180.127 177.584 0.160 0.000 1.181 425 A CA 2.515 54.637 52.037 0.141 0.000 0.623 425 A CB -1.318 17.751 19.000 0.116 0.000 0.818 425 A HN 0.719 nan 8.150 nan 0.000 0.443 426 T N -2.792 111.841 114.554 0.132 0.000 2.857 426 T HA -0.054 4.302 4.350 0.009 0.000 0.266 426 T C 1.701 176.531 174.700 0.217 0.000 1.048 426 T CA 1.239 63.441 62.100 0.170 0.000 1.139 426 T CB -0.738 68.198 68.868 0.113 0.000 0.874 426 T HN 0.046 nan 8.240 nan 0.000 0.455 427 V N 2.936 122.951 119.914 0.169 0.000 2.287 427 V HA -0.201 3.925 4.120 0.009 0.000 0.248 427 V C 3.234 179.420 176.094 0.152 0.000 1.053 427 V CA 2.252 64.641 62.300 0.148 0.000 1.027 427 V CB -1.087 30.805 31.823 0.115 0.000 0.646 427 V HN 0.804 nan 8.190 nan 0.000 0.447 428 S N -0.413 115.387 115.700 0.168 0.000 2.402 428 S HA -0.203 4.272 4.470 0.009 0.000 0.229 428 S C 1.956 176.681 174.600 0.209 0.000 1.021 428 S CA 1.484 59.784 58.200 0.166 0.000 0.974 428 S CB -0.685 62.617 63.200 0.171 0.000 0.800 428 S HN 0.524 nan 8.310 nan 0.000 0.484 429 F N 2.068 122.082 119.950 0.106 0.000 2.234 429 F HA 0.131 4.663 4.527 0.009 0.000 0.299 429 F C 2.212 178.099 175.800 0.144 0.000 1.087 429 F CA 1.106 59.182 58.000 0.126 0.000 1.340 429 F CB -0.295 38.760 39.000 0.091 0.000 1.031 429 F HN 0.108 nan 8.300 nan 0.000 0.500 430 M N 0.152 119.827 119.600 0.125 0.000 2.159 430 M HA -0.186 4.300 4.480 0.009 0.000 0.263 430 M C 2.190 178.469 176.300 -0.034 0.000 1.063 430 M CA 1.483 56.801 55.300 0.030 0.000 1.110 430 M CB -1.221 31.443 32.600 0.106 0.000 1.374 430 M HN 0.073 nan 8.290 nan 0.000 0.411 431 K N -0.202 120.206 120.400 0.014 0.000 2.057 431 K HA -0.203 4.122 4.320 0.009 0.000 0.207 431 K C 1.980 178.565 176.600 -0.026 0.000 1.049 431 K CA 1.807 58.098 56.287 0.007 0.000 0.931 431 K CB -0.695 31.833 32.500 0.047 0.000 0.714 431 K HN 0.394 nan 8.250 nan 0.000 0.440 432 H N 0.017 119.005 119.070 -0.137 0.000 2.352 432 H HA -0.033 4.529 4.556 0.009 0.000 0.299 432 H C 1.725 176.896 175.328 -0.262 0.000 1.097 432 H CA 2.234 58.174 56.048 -0.181 0.000 1.311 432 H CB -0.186 29.449 29.762 -0.212 0.000 1.377 432 H HN 0.178 nan 8.280 nan 0.000 0.504 433 L N -0.293 120.651 121.223 -0.466 0.000 2.042 433 L HA -0.178 4.168 4.340 0.009 0.000 0.210 433 L C 2.347 179.061 176.870 -0.261 0.000 1.076 433 L CA 1.866 56.454 54.840 -0.420 0.000 0.749 433 L CB -0.491 41.373 42.059 -0.326 0.000 0.893 433 L HN 0.395 nan 8.230 nan 0.000 0.432 434 D N -0.132 120.163 120.400 -0.175 0.000 2.097 434 D HA -0.194 4.451 4.640 0.009 0.000 0.195 434 D C 1.922 178.152 176.300 -0.116 0.000 0.989 434 D CA 1.236 55.169 54.000 -0.111 0.000 0.827 434 D CB 0.076 40.838 40.800 -0.064 0.000 0.966 434 D HN 0.143 nan 8.370 nan 0.000 0.456 435 N N 0.498 119.121 118.700 -0.129 0.000 2.061 435 N HA -0.147 4.598 4.740 0.009 0.000 0.193 435 N C 1.594 177.021 175.510 -0.137 0.000 1.030 435 N CA 1.000 53.990 53.050 -0.100 0.000 0.856 435 N CB -0.294 38.160 38.487 -0.055 0.000 1.023 435 N HN 0.363 nan 8.380 nan 0.000 0.424 436 E N 0.422 120.460 120.200 -0.269 0.000 2.216 436 E HA -0.120 4.235 4.350 0.009 0.000 0.192 436 E C 1.850 178.354 176.600 -0.160 0.000 0.988 436 E CA 0.359 56.605 56.400 -0.257 0.000 0.834 436 E CB -0.076 29.363 29.700 -0.436 0.000 0.772 436 E HN 0.335 nan 8.360 nan 0.000 0.479 437 Q N 1.687 121.401 119.800 -0.144 0.000 2.061 437 Q HA -0.142 4.204 4.340 0.009 0.000 0.204 437 Q C 1.805 177.762 176.000 -0.072 0.000 0.984 437 Q CA 1.757 57.505 55.803 -0.092 0.000 0.846 437 Q CB 0.022 28.714 28.738 -0.076 0.000 0.902 437 Q HN 0.123 nan 8.270 nan 0.000 0.421 438 K N -0.787 119.573 120.400 -0.067 0.000 2.057 438 K HA -0.012 4.313 4.320 0.009 0.000 0.206 438 K C 2.024 178.599 176.600 -0.043 0.000 1.050 438 K CA 1.078 57.337 56.287 -0.048 0.000 0.935 438 K CB -0.186 32.292 32.500 -0.037 0.000 0.715 438 K HN 0.249 nan 8.250 nan 0.000 0.439 439 A N 1.191 123.985 122.820 -0.044 0.000 1.929 439 A HA -0.051 4.274 4.320 0.009 0.000 0.216 439 A C 1.785 179.347 177.584 -0.037 0.000 1.176 439 A CA 1.091 53.114 52.037 -0.025 0.000 0.628 439 A CB 0.029 19.032 19.000 0.005 0.000 0.816 439 A HN 0.159 nan 8.150 nan 0.000 0.444 440 R N -2.786 117.679 120.500 -0.059 0.000 2.544 440 R HA 0.246 4.592 4.340 0.009 0.000 0.303 440 R C 0.837 177.096 176.300 -0.069 0.000 0.939 440 R CA 0.550 56.615 56.100 -0.059 0.000 1.102 440 R CB 0.708 30.969 30.300 -0.066 0.000 1.440 440 R HN 0.707 nan 8.270 nan 0.000 0.532 441 G N 1.048 109.802 108.800 -0.076 0.000 2.147 441 G HA2 -0.181 3.784 3.960 0.009 0.000 0.244 441 G HA3 -0.181 3.784 3.960 0.009 0.000 0.244 441 G C 0.220 175.080 174.900 -0.067 0.000 1.005 441 G CA 0.139 45.185 45.100 -0.090 0.000 0.713 441 G HN 0.734 nan 8.290 nan 0.000 0.515 442 G N -2.409 106.368 108.800 -0.040 0.000 2.337 442 G HA2 0.546 4.511 3.960 0.009 0.000 0.298 442 G HA3 0.546 4.511 3.960 0.009 0.000 0.298 442 G C -0.821 174.088 174.900 0.014 0.000 1.335 442 G CA 0.431 45.542 45.100 0.019 0.000 0.875 442 G HN 1.983 nan 8.290 nan 0.000 0.579 443 C N 1.804 121.141 119.300 0.061 0.000 2.817 443 C HA 0.721 5.186 4.460 0.009 0.000 0.385 443 C C -2.585 172.374 174.990 -0.051 0.000 1.050 443 C CA -1.141 57.866 59.018 -0.017 0.000 1.245 443 C CB 1.272 28.948 27.740 -0.107 0.000 1.706 443 C HN 0.714 nan 8.230 nan 0.000 0.488 444 P HA 0.417 nan 4.420 nan 0.000 0.271 444 P C -0.641 176.551 177.300 -0.180 0.000 1.226 444 P CA 0.582 63.309 63.100 -0.623 0.000 0.765 444 P CB 1.041 32.195 31.700 -0.910 0.000 0.835 445 A N 2.641 125.419 122.820 -0.069 0.000 2.488 445 A HA 0.421 4.746 4.320 0.009 0.000 0.298 445 A C -1.123 176.507 177.584 0.076 0.000 1.044 445 A CA -0.561 51.523 52.037 0.079 0.000 0.693 445 A CB 1.354 20.523 19.000 0.281 0.000 1.272 445 A HN 0.444 nan 8.150 nan 0.000 0.402 446 D N 1.928 122.360 120.400 0.055 0.000 2.443 446 D HA 0.133 4.778 4.640 0.009 0.000 0.221 446 D C 0.750 177.170 176.300 0.199 0.000 1.097 446 D CA -0.479 53.577 54.000 0.093 0.000 0.865 446 D CB 0.418 41.196 40.800 -0.038 0.000 1.034 446 D HN 0.614 nan 8.370 nan 0.000 0.511 447 W N 4.307 125.643 121.300 0.061 0.000 2.321 447 W HA -0.257 4.408 4.660 0.010 0.000 0.306 447 W C 1.904 178.463 176.519 0.067 0.000 1.217 447 W CA 2.122 59.497 57.345 0.049 0.000 1.257 447 W CB 0.100 29.566 29.460 0.010 0.000 1.145 447 W HN 0.554 nan 8.180 nan 0.000 0.509 448 A N -1.010 122.087 122.820 0.462 0.000 1.972 448 A HA -0.199 4.127 4.320 0.009 0.000 0.219 448 A C 1.486 179.148 177.584 0.129 0.000 1.169 448 A CA 1.635 53.868 52.037 0.326 0.000 0.635 448 A CB -1.293 17.926 19.000 0.365 0.000 0.810 448 A HN 0.535 nan 8.150 nan 0.000 0.446 449 W N -0.773 120.488 121.300 -0.065 0.000 2.640 449 W HA 0.173 4.838 4.660 0.009 0.000 0.268 449 W C 1.873 178.272 176.519 -0.199 0.000 1.263 449 W CA -0.045 57.235 57.345 -0.108 0.000 1.344 449 W CB -0.118 29.299 29.460 -0.072 0.000 1.093 449 W HN 0.146 nan 8.180 nan 0.000 0.603 450 I N -0.256 120.277 120.570 -0.063 0.000 2.406 450 I HA -0.068 4.108 4.170 0.009 0.000 0.249 450 I C 0.659 176.582 176.117 -0.324 0.000 1.122 450 I CA 0.729 61.867 61.300 -0.271 0.000 1.431 450 I CB -1.462 36.310 38.000 -0.380 0.000 1.087 450 I HN -0.413 nan 8.210 nan 0.000 0.424 451 V N 4.356 123.991 119.914 -0.464 0.000 2.529 451 V HA 0.059 4.184 4.120 0.009 0.000 0.292 451 V C -1.866 174.052 176.094 -0.293 0.000 1.028 451 V CA -0.932 61.083 62.300 -0.474 0.000 1.074 451 V CB 0.030 31.331 31.823 -0.870 0.000 0.958 451 V HN 0.135 nan 8.190 nan 0.000 0.481 452 P HA 0.196 nan 4.420 nan 0.000 0.272 452 P C -1.959 175.211 177.300 -0.218 0.000 1.230 452 P CA -1.427 61.548 63.100 -0.209 0.000 0.788 452 P CB 0.072 31.651 31.700 -0.201 0.000 0.949 453 P HA 0.064 nan 4.420 nan 0.000 0.241 453 P C 0.187 177.371 177.300 -0.194 0.000 1.191 453 P CA 0.805 63.785 63.100 -0.200 0.000 0.771 453 P CB 0.131 31.708 31.700 -0.205 0.000 0.929 454 I N -6.048 114.366 120.570 -0.259 0.000 2.740 454 I HA 0.515 4.691 4.170 0.009 0.000 0.303 454 I C 0.185 176.176 176.117 -0.210 0.000 1.044 454 I CA -1.171 59.992 61.300 -0.228 0.000 1.064 454 I CB 1.900 39.749 38.000 -0.251 0.000 1.249 454 I HN -0.399 nan 8.210 nan 0.000 0.433 455 S N 2.290 117.922 115.700 -0.113 0.000 3.561 455 S HA -0.190 4.286 4.470 0.009 0.000 0.318 455 S C 1.413 175.978 174.600 -0.058 0.000 1.181 455 S CA 0.831 59.006 58.200 -0.042 0.000 0.916 455 S CB -1.603 61.642 63.200 0.075 0.000 0.966 455 S HN 1.282 nan 8.310 nan 0.000 0.550 456 G N 2.141 110.879 108.800 -0.104 0.000 2.681 456 G HA2 -0.373 3.593 3.960 0.009 0.000 0.220 456 G HA3 -0.373 3.593 3.960 0.009 0.000 0.220 456 G C 1.444 176.220 174.900 -0.206 0.000 1.210 456 G CA 1.831 46.877 45.100 -0.091 0.000 0.783 456 G HN 1.372 nan 8.290 nan 0.000 0.609 457 S N -0.201 115.131 115.700 -0.614 0.000 2.561 457 S HA 0.160 4.635 4.470 0.009 0.000 0.225 457 S C 1.938 176.453 174.600 -0.143 0.000 0.977 457 S CA 0.577 58.245 58.200 -0.886 0.000 0.926 457 S CB 0.011 62.432 63.200 -1.298 0.000 0.769 457 S HN 0.061 nan 8.310 nan 0.000 0.533 458 L N 2.621 123.823 121.223 -0.035 0.000 2.552 458 L HA 0.230 4.575 4.340 0.009 0.000 0.227 458 L C 1.385 178.376 176.870 0.202 0.000 1.146 458 L CA 0.679 55.589 54.840 0.116 0.000 0.858 458 L CB -1.263 40.892 42.059 0.159 0.000 0.969 458 L HN 0.606 nan 8.230 nan 0.000 0.451 459 T N -4.378 110.279 114.554 0.172 0.000 2.925 459 T HA 0.382 4.738 4.350 0.009 0.000 0.285 459 T C -1.714 173.144 174.700 0.264 0.000 1.021 459 T CA -1.872 60.350 62.100 0.204 0.000 1.042 459 T CB 1.962 70.903 68.868 0.122 0.000 1.037 459 T HN -0.151 nan 8.240 nan 0.000 0.481 460 P HA -0.046 nan 4.420 nan 0.000 0.221 460 P C 1.775 179.271 177.300 0.328 0.000 1.150 460 P CA 0.826 64.118 63.100 0.321 0.000 0.800 460 P CB -0.334 31.503 31.700 0.227 0.000 0.787 461 V N -3.975 116.080 119.914 0.236 0.000 2.759 461 V HA -0.154 3.972 4.120 0.009 0.000 0.256 461 V C 2.299 178.487 176.094 0.156 0.000 1.080 461 V CA 1.015 63.429 62.300 0.189 0.000 1.101 461 V CB -2.154 29.723 31.823 0.091 0.000 0.698 461 V HN -0.126 nan 8.190 nan 0.000 0.477 462 F N 1.909 121.830 119.950 -0.048 0.000 2.171 462 F HA -0.133 4.399 4.527 0.009 0.000 0.300 462 F C 2.385 178.262 175.800 0.127 0.000 1.090 462 F CA 2.092 60.066 58.000 -0.043 0.000 1.293 462 F CB -0.270 38.577 39.000 -0.255 0.000 1.013 462 F HN 0.294 nan 8.300 nan 0.000 0.486 463 H N -0.956 118.426 119.070 0.519 0.000 2.539 463 H HA 0.122 4.684 4.556 0.009 0.000 0.267 463 H C 0.226 175.790 175.328 0.394 0.000 0.982 463 H CA 0.242 56.554 56.048 0.440 0.000 1.146 463 H CB -0.148 29.855 29.762 0.402 0.000 1.382 463 H HN 0.255 nan 8.280 nan 0.000 0.577 464 Q N 1.849 121.911 119.800 0.436 0.000 2.347 464 Q HA 0.180 4.525 4.340 0.009 0.000 0.262 464 Q C -0.635 175.585 176.000 0.366 0.000 0.980 464 Q CA -0.465 55.551 55.803 0.357 0.000 0.867 464 Q CB 0.918 29.836 28.738 0.300 0.000 1.242 464 Q HN 0.208 nan 8.270 nan 0.000 0.453 465 E N 3.259 123.626 120.200 0.279 0.000 2.398 465 E HA 0.272 4.627 4.350 0.009 0.000 0.263 465 E C -0.511 176.215 176.600 0.209 0.000 1.046 465 E CA 0.333 56.854 56.400 0.201 0.000 0.908 465 E CB 0.796 30.593 29.700 0.161 0.000 0.963 465 E HN 0.596 nan 8.360 nan 0.000 0.431 466 M N 1.498 121.219 119.600 0.202 0.000 2.433 466 M HA 0.329 4.815 4.480 0.009 0.000 0.290 466 M C -1.339 175.063 176.300 0.170 0.000 1.173 466 M CA -0.897 54.533 55.300 0.217 0.000 0.905 466 M CB 2.403 35.188 32.600 0.308 0.000 1.692 466 M HN 0.159 nan 8.290 nan 0.000 0.462 467 V N 1.855 121.875 119.914 0.178 0.000 2.435 467 V HA 0.438 4.564 4.120 0.009 0.000 0.290 467 V C -0.570 175.632 176.094 0.179 0.000 1.030 467 V CA -0.690 61.741 62.300 0.218 0.000 0.881 467 V CB 1.696 33.706 31.823 0.313 0.000 0.983 467 V HN 0.885 nan 8.190 nan 0.000 0.445 468 N N 3.326 122.127 118.700 0.168 0.000 2.372 468 N HA 0.679 5.424 4.740 0.009 0.000 0.285 468 N C -1.685 173.907 175.510 0.138 0.000 1.008 468 N CA -0.435 52.631 53.050 0.027 0.000 0.880 468 N CB 1.636 40.142 38.487 0.032 0.000 1.239 468 N HN 0.738 nan 8.380 nan 0.000 0.484 469 Y N 1.021 121.339 120.300 0.029 0.000 2.656 469 Y HA 0.520 5.076 4.550 0.009 0.000 0.334 469 Y C -1.338 174.569 175.900 0.012 0.000 1.179 469 Y CA -1.161 56.952 58.100 0.022 0.000 1.050 469 Y CB 0.759 39.237 38.460 0.030 0.000 1.308 469 Y HN 0.168 nan 8.280 nan 0.000 0.456 470 I N 3.450 124.125 120.570 0.176 0.000 2.312 470 I HA 0.387 4.562 4.170 0.009 0.000 0.290 470 I C -0.760 175.436 176.117 0.132 0.000 1.008 470 I CA -0.409 60.942 61.300 0.085 0.000 1.226 470 I CB 0.900 38.935 38.000 0.058 0.000 1.371 470 I HN 0.419 nan 8.210 nan 0.000 0.468 471 L N 5.115 126.387 121.223 0.082 0.000 2.334 471 L HA 0.550 4.896 4.340 0.009 0.000 0.273 471 L C 0.085 176.970 176.870 0.025 0.000 1.013 471 L CA -0.521 54.367 54.840 0.080 0.000 0.816 471 L CB 1.940 44.047 42.059 0.079 0.000 1.278 471 L HN 0.497 nan 8.230 nan 0.000 0.431 472 S N 1.649 117.372 115.700 0.038 0.000 2.501 472 S HA 0.630 5.105 4.470 0.009 0.000 0.301 472 S C -2.541 172.089 174.600 0.050 0.000 1.096 472 S CA -1.460 56.751 58.200 0.019 0.000 1.063 472 S CB 1.685 64.910 63.200 0.041 0.000 1.042 472 S HN 0.245 nan 8.310 nan 0.000 0.494 473 P HA 0.402 nan 4.420 nan 0.000 0.268 473 P C -1.401 175.788 177.300 -0.186 0.000 1.208 473 P CA -0.106 62.922 63.100 -0.121 0.000 0.777 473 P CB 0.596 32.183 31.700 -0.188 0.000 0.875 474 A N 1.735 124.408 122.820 -0.244 0.000 2.572 474 A HA 0.667 4.992 4.320 0.009 0.000 0.295 474 A C -1.467 175.919 177.584 -0.329 0.000 1.072 474 A CA -0.475 51.428 52.037 -0.222 0.000 0.691 474 A CB 0.750 19.703 19.000 -0.078 0.000 1.291 474 A HN 0.284 nan 8.150 nan 0.000 0.404 475 F N 1.266 121.187 119.950 -0.048 0.000 2.404 475 F HA 0.613 5.145 4.527 0.008 0.000 0.345 475 F C 1.062 176.868 175.800 0.010 0.000 1.110 475 F CA 0.318 58.305 58.000 -0.021 0.000 1.130 475 F CB 1.390 40.352 39.000 -0.063 0.000 1.129 475 F HN 0.499 nan 8.300 nan 0.000 0.500 476 R N 2.070 122.701 120.500 0.218 0.000 2.686 476 R HA 0.301 4.646 4.340 0.009 0.000 0.286 476 R C -1.375 175.029 176.300 0.173 0.000 0.969 476 R CA -1.212 54.979 56.100 0.152 0.000 0.898 476 R CB 1.926 32.277 30.300 0.086 0.000 1.183 476 R HN 0.527 nan 8.270 nan 0.000 0.456 477 Y N 2.701 123.027 120.300 0.043 0.000 2.480 477 Y HA -0.030 4.525 4.550 0.009 0.000 0.338 477 Y C -0.105 175.801 175.900 0.009 0.000 1.220 477 Y CA 0.610 58.726 58.100 0.027 0.000 1.430 477 Y CB 0.745 39.210 38.460 0.008 0.000 1.311 477 Y HN 0.474 nan 8.280 nan 0.000 0.575 478 Q N 5.441 124.869 119.800 -0.620 0.000 2.397 478 Q HA 0.582 4.928 4.340 0.009 0.000 0.275 478 Q C -2.978 172.661 176.000 -0.603 0.000 1.090 478 Q CA -2.588 52.966 55.803 -0.414 0.000 0.809 478 Q CB 1.983 30.577 28.738 -0.240 0.000 1.362 478 Q HN 0.353 nan 8.270 nan 0.000 0.431 479 P HA 0.027 nan 4.420 nan 0.000 0.268 479 P C -0.803 176.226 177.300 -0.451 0.000 1.205 479 P CA -0.033 62.882 63.100 -0.309 0.000 0.771 479 P CB 0.370 31.948 31.700 -0.202 0.000 0.858 480 D N 4.422 124.468 120.400 -0.591 0.000 2.629 480 D HA -0.071 4.574 4.640 0.009 0.000 0.228 480 D C -1.212 174.555 176.300 -0.889 0.000 1.127 480 D CA -0.332 53.098 54.000 -0.950 0.000 0.855 480 D CB -0.116 39.722 40.800 -1.604 0.000 1.180 480 D HN 0.282 nan 8.370 nan 0.000 0.484 481 P HA -0.034 nan 4.420 nan 0.000 0.223 481 P C 0.249 177.214 177.300 -0.559 0.000 1.151 481 P CA 0.693 63.382 63.100 -0.685 0.000 0.787 481 P CB 0.121 31.223 31.700 -0.996 0.000 0.788 482 W N 0.000 120.906 121.300 -0.657 0.000 2.388 482 W HA 0.000 4.665 4.660 0.009 0.000 0.303 482 W CA 0.000 57.126 57.345 -0.366 0.000 1.226 482 W CB 0.000 29.282 29.460 -0.297 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535