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 3n5s_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 3.966 3.960 0.009 0.000 0.244 67 G C 0.000 174.818 174.900 -0.137 0.000 0.946 67 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 68 P HA 0.398 nan 4.420 nan 0.000 0.265 68 P C -0.412 176.813 177.300 -0.126 0.000 1.193 68 P CA 0.265 63.209 63.100 -0.261 0.000 0.765 68 P CB 0.896 32.207 31.700 -0.647 0.000 0.823 69 K N 2.131 122.401 120.400 -0.216 0.000 3.165 69 K HA 0.233 4.559 4.320 0.009 0.000 0.270 69 K C -0.543 175.623 176.600 -0.724 0.000 1.111 69 K CA 0.112 56.139 56.287 -0.433 0.000 1.216 69 K CB -0.563 31.643 32.500 -0.489 0.000 1.229 69 K HN 0.375 nan 8.250 nan 0.000 0.435 70 F N -0.505 119.466 119.950 0.034 0.000 2.626 70 F HA 0.333 4.866 4.527 0.010 0.000 0.311 70 F C -2.252 173.656 175.800 0.180 0.000 1.088 70 F CA -3.103 54.945 58.000 0.079 0.000 0.949 70 F CB 1.199 40.246 39.000 0.078 0.000 1.322 70 F HN -0.157 nan 8.300 nan 0.000 0.461 71 P HA 0.028 nan 4.420 nan 0.000 0.264 71 P C -0.721 176.688 177.300 0.180 0.000 1.193 71 P CA -0.105 63.114 63.100 0.199 0.000 0.763 71 P CB 0.465 32.248 31.700 0.138 0.000 0.810 72 R N 3.054 123.586 120.500 0.054 0.000 2.390 72 R HA 0.384 4.730 4.340 0.009 0.000 0.291 72 R C -1.356 174.826 176.300 -0.197 0.000 1.070 72 R CA -0.355 55.542 56.100 -0.337 0.000 1.014 72 R CB 0.489 30.618 30.300 -0.286 0.000 1.007 72 R HN 0.239 nan 8.270 nan 0.000 0.466 73 V N 5.024 124.778 119.914 -0.266 0.000 2.482 73 V HA 0.327 4.452 4.120 0.009 0.000 0.295 73 V C -0.511 175.503 176.094 -0.132 0.000 1.026 73 V CA -0.781 61.456 62.300 -0.105 0.000 0.856 73 V CB 1.548 33.347 31.823 -0.039 0.000 1.001 73 V HN 0.764 nan 8.190 nan 0.000 0.424 74 K N 3.834 124.185 120.400 -0.083 0.000 2.259 74 K HA 0.472 4.797 4.320 0.009 0.000 0.252 74 K C -0.564 175.982 176.600 -0.089 0.000 0.936 74 K CA -0.682 55.486 56.287 -0.199 0.000 0.810 74 K CB 1.586 33.816 32.500 -0.449 0.000 1.143 74 K HN 0.687 nan 8.250 nan 0.000 0.427 75 N N 3.890 122.522 118.700 -0.115 0.000 2.425 75 N HA 0.105 4.851 4.740 0.009 0.000 0.268 75 N C -0.435 175.048 175.510 -0.046 0.000 0.991 75 N CA -0.311 52.763 53.050 0.040 0.000 0.931 75 N CB 0.536 39.061 38.487 0.063 0.000 1.130 75 N HN 0.692 nan 8.380 nan 0.000 0.493 76 W N 2.025 123.406 121.300 0.134 0.000 3.003 76 W HA 0.195 4.861 4.660 0.009 0.000 0.257 76 W C 2.038 178.598 176.519 0.069 0.000 1.308 76 W CA -0.220 57.191 57.345 0.110 0.000 1.529 76 W CB 0.360 29.910 29.460 0.150 0.000 1.115 76 W HN 0.666 nan 8.180 nan 0.000 0.659 77 E N 0.444 120.775 120.200 0.218 0.000 2.086 77 E HA -0.102 4.253 4.350 0.009 0.000 0.190 77 E C 1.667 178.287 176.600 0.033 0.000 0.975 77 E CA 1.029 57.453 56.400 0.041 0.000 0.813 77 E CB -0.146 29.538 29.700 -0.026 0.000 0.768 77 E HN 0.253 nan 8.360 nan 0.000 0.457 78 L N -1.088 120.155 121.223 0.032 0.000 2.590 78 L HA 0.319 4.665 4.340 0.009 0.000 0.227 78 L C 1.470 178.319 176.870 -0.036 0.000 1.099 78 L CA 0.407 55.248 54.840 0.002 0.000 0.872 78 L CB 0.714 42.779 42.059 0.011 0.000 1.088 78 L HN 0.415 nan 8.230 nan 0.000 0.479 79 G N 0.608 109.359 108.800 -0.081 0.000 2.184 79 G HA2 -0.308 3.657 3.960 0.009 0.000 0.264 79 G HA3 -0.308 3.657 3.960 0.009 0.000 0.264 79 G C 0.385 175.187 174.900 -0.163 0.000 0.975 79 G CA 0.460 45.468 45.100 -0.153 0.000 0.642 79 G HN 0.458 nan 8.290 nan 0.000 0.536 80 S N 0.202 115.829 115.700 -0.122 0.000 2.586 80 S HA 0.797 5.273 4.470 0.009 0.000 0.274 80 S C 0.009 174.526 174.600 -0.139 0.000 1.281 80 S CA -0.744 57.395 58.200 -0.102 0.000 1.035 80 S CB 2.090 65.256 63.200 -0.056 0.000 0.962 80 S HN 0.466 nan 8.310 nan 0.000 0.512 81 I N 2.315 122.808 120.570 -0.128 0.000 2.569 81 I HA 0.581 4.756 4.170 0.009 0.000 0.296 81 I C 0.466 176.492 176.117 -0.151 0.000 1.028 81 I CA -0.268 60.924 61.300 -0.180 0.000 1.082 81 I CB 1.539 39.426 38.000 -0.189 0.000 1.264 81 I HN 1.063 nan 8.210 nan 0.000 0.429 82 T N 1.969 116.394 114.554 -0.216 0.000 2.838 82 T HA 0.722 5.077 4.350 0.009 0.000 0.292 82 T C -1.363 173.138 174.700 -0.332 0.000 1.113 82 T CA -0.655 61.358 62.100 -0.145 0.000 1.008 82 T CB 1.946 70.780 68.868 -0.057 0.000 1.259 82 T HN 0.257 nan 8.240 nan 0.000 0.520 83 Y N 0.114 120.411 120.300 -0.004 0.000 2.376 83 Y HA 0.466 5.022 4.550 0.009 0.000 0.340 83 Y C -0.107 175.775 175.900 -0.031 0.000 0.965 83 Y CA -0.974 57.136 58.100 0.016 0.000 1.078 83 Y CB 1.786 40.271 38.460 0.041 0.000 1.193 83 Y HN 0.708 nan 8.280 nan 0.000 0.452 84 D N 2.072 122.551 120.400 0.132 0.000 2.339 84 D HA 0.076 4.721 4.640 0.009 0.000 0.241 84 D C 0.737 177.002 176.300 -0.060 0.000 1.183 84 D CA 0.177 54.206 54.000 0.047 0.000 0.859 84 D CB 1.236 42.096 40.800 0.099 0.000 1.067 84 D HN 0.803 nan 8.370 nan 0.000 0.484 85 T N 1.093 115.480 114.554 -0.277 0.000 3.014 85 T HA -0.054 4.301 4.350 0.009 0.000 0.250 85 T C 1.869 176.404 174.700 -0.275 0.000 1.060 85 T CA -0.232 61.505 62.100 -0.605 0.000 1.040 85 T CB 0.092 68.445 68.868 -0.858 0.000 0.971 85 T HN 0.260 nan 8.240 nan 0.000 0.497 86 L N 2.487 123.616 121.223 -0.158 0.000 2.131 86 L HA 0.025 4.370 4.340 0.009 0.000 0.210 86 L C 2.641 179.396 176.870 -0.192 0.000 1.092 86 L CA 1.333 56.124 54.840 -0.082 0.000 0.759 86 L CB -0.962 41.128 42.059 0.052 0.000 0.903 86 L HN 0.657 nan 8.230 nan 0.000 0.435 87 C N -1.408 117.604 119.300 -0.481 0.000 2.409 87 C HA 0.001 4.467 4.460 0.009 0.000 0.284 87 C C 2.819 177.595 174.990 -0.357 0.000 1.354 87 C CA 0.191 58.633 59.018 -0.960 0.000 1.787 87 C CB -2.231 24.892 27.740 -1.030 0.000 1.900 87 C HN 0.594 nan 8.230 nan 0.000 0.520 88 A N 0.148 122.895 122.820 -0.121 0.000 2.024 88 A HA -0.142 4.183 4.320 0.009 0.000 0.220 88 A C 2.238 179.816 177.584 -0.011 0.000 1.164 88 A CA 1.708 53.747 52.037 0.004 0.000 0.643 88 A CB -0.499 18.579 19.000 0.130 0.000 0.806 88 A HN 0.656 nan 8.150 nan 0.000 0.451 89 Q N 0.174 119.959 119.800 -0.026 0.000 2.435 89 Q HA 0.041 4.386 4.340 0.009 0.000 0.207 89 Q C 0.928 176.951 176.000 0.039 0.000 0.956 89 Q CA 0.494 56.308 55.803 0.017 0.000 0.917 89 Q CB -0.589 28.168 28.738 0.032 0.000 0.997 89 Q HN 0.518 nan 8.270 nan 0.000 0.497 90 S N 1.137 116.850 115.700 0.021 0.000 2.516 90 S HA 0.006 4.481 4.470 0.009 0.000 0.282 90 S C 0.782 175.415 174.600 0.055 0.000 1.286 90 S CA -0.037 58.206 58.200 0.072 0.000 1.066 90 S CB 0.375 63.624 63.200 0.082 0.000 0.884 90 S HN 0.113 nan 8.310 nan 0.000 0.491 91 Q N 2.876 122.714 119.800 0.065 0.000 2.194 91 Q HA 0.248 4.594 4.340 0.009 0.000 0.214 91 Q C -0.177 175.851 176.000 0.048 0.000 0.838 91 Q CA 0.132 55.966 55.803 0.051 0.000 0.972 91 Q CB 0.658 29.428 28.738 0.053 0.000 1.131 91 Q HN 0.771 nan 8.270 nan 0.000 0.498 92 Q N 0.775 120.609 119.800 0.056 0.000 2.323 92 Q HA 0.228 4.573 4.340 0.009 0.000 0.271 92 Q C -1.438 174.594 176.000 0.054 0.000 1.048 92 Q CA -0.505 55.328 55.803 0.049 0.000 0.792 92 Q CB 1.586 30.352 28.738 0.047 0.000 1.280 92 Q HN -0.061 nan 8.270 nan 0.000 0.441 93 D N 2.080 122.505 120.400 0.042 0.000 2.345 93 D HA 0.289 4.934 4.640 0.009 0.000 0.247 93 D C 0.281 176.606 176.300 0.041 0.000 1.108 93 D CA 0.253 54.278 54.000 0.041 0.000 0.894 93 D CB 1.390 42.208 40.800 0.030 0.000 1.203 93 D HN 0.669 nan 8.370 nan 0.000 0.430 94 G N 1.162 109.991 108.800 0.048 0.000 2.508 94 G HA2 0.315 4.281 3.960 0.009 0.000 0.278 94 G HA3 0.315 4.281 3.960 0.009 0.000 0.278 94 G C -1.449 173.469 174.900 0.030 0.000 1.389 94 G CA -0.582 44.541 45.100 0.039 0.000 1.050 94 G HN 0.390 nan 8.290 nan 0.000 0.522 95 P HA 0.214 nan 4.420 nan 0.000 0.261 95 P C 0.065 177.378 177.300 0.021 0.000 1.268 95 P CA -0.173 62.939 63.100 0.020 0.000 0.833 95 P CB 0.129 31.840 31.700 0.017 0.000 1.231 96 C N 0.880 120.196 119.300 0.026 0.000 2.459 96 C HA 0.624 5.089 4.460 0.009 0.000 0.374 96 C C 1.052 176.054 174.990 0.021 0.000 1.241 96 C CA 0.151 59.184 59.018 0.024 0.000 2.352 96 C CB 0.983 28.741 27.740 0.030 0.000 2.490 96 C HN 0.385 nan 8.230 nan 0.000 0.583 97 T N -1.146 113.417 114.554 0.016 0.000 2.865 97 T HA 0.439 4.794 4.350 0.009 0.000 0.294 97 T C -2.347 172.359 174.700 0.010 0.000 1.119 97 T CA -1.172 60.936 62.100 0.012 0.000 1.007 97 T CB 1.244 70.118 68.868 0.009 0.000 1.225 97 T HN 0.274 nan 8.240 nan 0.000 0.515 98 P HA -0.002 nan 4.420 nan 0.000 0.217 98 P C 1.508 178.810 177.300 0.003 0.000 1.148 98 P CA 0.898 64.001 63.100 0.005 0.000 0.828 98 P CB 0.125 31.827 31.700 0.003 0.000 0.783 99 R N -0.814 119.688 120.500 0.003 0.000 2.090 99 R HA 0.004 4.349 4.340 0.009 0.000 0.228 99 R C 0.829 177.130 176.300 0.001 0.000 1.110 99 R CA 0.875 56.976 56.100 0.002 0.000 0.973 99 R CB 0.019 30.320 30.300 0.002 0.000 0.869 99 R HN 0.216 nan 8.270 nan 0.000 0.440 100 R N -0.200 120.302 120.500 0.003 0.000 2.566 100 R HA 0.144 4.490 4.340 0.009 0.000 0.271 100 R C -1.523 174.780 176.300 0.006 0.000 1.071 100 R CA -0.706 55.396 56.100 0.003 0.000 0.915 100 R CB 0.246 30.548 30.300 0.003 0.000 1.228 100 R HN 0.013 nan 8.270 nan 0.000 0.449 101 C N 3.909 123.211 119.300 0.003 0.000 2.415 101 C HA 0.490 4.955 4.460 0.009 0.000 0.369 101 C C 0.391 175.388 174.990 0.011 0.000 1.279 101 C CA -0.487 58.536 59.018 0.007 0.000 1.886 101 C CB -0.699 27.040 27.740 -0.001 0.000 2.468 101 C HN 0.679 nan 8.230 nan 0.000 0.553 102 L N 6.251 127.486 121.223 0.018 0.000 3.110 102 L HA 0.341 4.687 4.340 0.009 0.000 0.266 102 L C 2.014 178.904 176.870 0.033 0.000 1.257 102 L CA 0.723 55.576 54.840 0.023 0.000 1.038 102 L CB -0.215 41.855 42.059 0.020 0.000 1.395 102 L HN 1.038 nan 8.230 nan 0.000 0.566 103 G N -0.379 108.443 108.800 0.037 0.000 2.485 103 G HA2 -0.294 3.671 3.960 0.009 0.000 0.221 103 G HA3 -0.294 3.671 3.960 0.009 0.000 0.221 103 G C 1.468 176.419 174.900 0.084 0.000 1.115 103 G CA 1.213 46.346 45.100 0.055 0.000 0.751 103 G HN 0.525 nan 8.290 nan 0.000 0.567 104 S N -0.376 115.372 115.700 0.080 0.000 2.575 104 S HA 0.345 4.820 4.470 0.009 0.000 0.215 104 S C 0.847 175.517 174.600 0.116 0.000 0.966 104 S CA -0.538 57.731 58.200 0.115 0.000 0.911 104 S CB -0.105 63.146 63.200 0.085 0.000 0.780 104 S HN 0.152 nan 8.310 nan 0.000 0.514 105 L N 2.188 123.459 121.223 0.080 0.000 2.410 105 L HA 0.209 4.554 4.340 0.009 0.000 0.273 105 L C 1.431 178.349 176.870 0.080 0.000 1.152 105 L CA -0.448 54.431 54.840 0.066 0.000 0.855 105 L CB 0.954 43.035 42.059 0.035 0.000 1.129 105 L HN 0.067 nan 8.230 nan 0.000 0.463 106 V N 4.345 124.315 119.914 0.095 0.000 2.323 106 V HA -0.121 4.005 4.120 0.009 0.000 0.244 106 V C 0.965 177.046 176.094 -0.022 0.000 1.041 106 V CA 1.100 63.469 62.300 0.114 0.000 1.025 106 V CB -0.160 31.750 31.823 0.146 0.000 0.656 106 V HN 0.506 nan 8.190 nan 0.000 0.451 107 L N 2.115 123.322 121.223 -0.027 0.000 2.262 107 L HA 0.411 4.757 4.340 0.009 0.000 0.288 107 L C -2.033 174.827 176.870 -0.016 0.000 1.035 107 L CA -1.337 53.475 54.840 -0.047 0.000 0.820 107 L CB 1.161 43.198 42.059 -0.036 0.000 1.204 107 L HN 0.271 nan 8.230 nan 0.000 0.424 122 A N 1.782 124.607 122.820 0.008 0.000 1.933 122 A HA -0.196 4.130 4.320 0.009 0.000 0.218 122 A C 1.799 179.386 177.584 0.006 0.000 1.175 122 A CA 2.120 54.162 52.037 0.009 0.000 0.628 122 A CB -0.496 18.508 19.000 0.006 0.000 0.814 122 A HN 0.789 nan 8.150 nan 0.000 0.444 123 E N -0.779 119.424 120.200 0.005 0.000 2.072 123 E HA -0.294 4.061 4.350 0.009 0.000 0.191 123 E C 2.029 178.634 176.600 0.008 0.000 0.985 123 E CA 1.489 57.891 56.400 0.003 0.000 0.801 123 E CB -0.424 29.278 29.700 0.003 0.000 0.750 123 E HN 0.522 nan 8.360 nan 0.000 0.452 124 Q N 1.316 121.123 119.800 0.012 0.000 2.046 124 Q HA -0.073 4.272 4.340 0.009 0.000 0.200 124 Q C 2.270 178.285 176.000 0.026 0.000 0.975 124 Q CA 1.426 57.239 55.803 0.017 0.000 0.836 124 Q CB -0.405 28.342 28.738 0.016 0.000 0.896 124 Q HN 0.475 nan 8.270 nan 0.000 0.428 125 L N -0.638 120.601 121.223 0.027 0.000 2.017 125 L HA -0.164 4.181 4.340 0.009 0.000 0.208 125 L C 2.048 178.938 176.870 0.033 0.000 1.073 125 L CA 1.074 55.942 54.840 0.046 0.000 0.745 125 L CB -0.342 41.750 42.059 0.055 0.000 0.894 125 L HN 0.353 nan 8.230 nan 0.000 0.432 126 L N -0.188 121.036 121.223 0.001 0.000 2.042 126 L HA -0.239 4.107 4.340 0.009 0.000 0.210 126 L C 2.908 179.769 176.870 -0.015 0.000 1.076 126 L CA 2.230 57.049 54.840 -0.035 0.000 0.749 126 L CB -0.650 41.389 42.059 -0.034 0.000 0.893 126 L HN 0.567 nan 8.230 nan 0.000 0.432 127 S N -1.970 113.736 115.700 0.010 0.000 2.383 127 S HA -0.232 4.243 4.470 0.009 0.000 0.227 127 S C 1.882 176.515 174.600 0.054 0.000 1.026 127 S CA 1.055 59.270 58.200 0.026 0.000 0.981 127 S CB -0.567 62.648 63.200 0.024 0.000 0.818 127 S HN 0.593 nan 8.310 nan 0.000 0.472 128 Q N 1.112 120.951 119.800 0.065 0.000 2.079 128 Q HA 0.069 4.414 4.340 0.009 0.000 0.200 128 Q C 2.625 178.721 176.000 0.159 0.000 0.974 128 Q CA 1.351 57.217 55.803 0.103 0.000 0.840 128 Q CB -0.518 28.275 28.738 0.092 0.000 0.898 128 Q HN 0.767 nan 8.270 nan 0.000 0.430 129 A N 1.277 124.168 122.820 0.118 0.000 1.858 129 A HA -0.197 4.128 4.320 0.009 0.000 0.216 129 A C 1.997 179.654 177.584 0.121 0.000 1.190 129 A CA 1.276 53.376 52.037 0.105 0.000 0.617 129 A CB -0.443 18.399 19.000 -0.263 0.000 0.827 129 A HN 0.198 nan 8.150 nan 0.000 0.443 130 R N -0.440 120.090 120.500 0.050 0.000 2.103 130 R HA -0.176 4.169 4.340 0.009 0.000 0.242 130 R C 2.089 178.465 176.300 0.127 0.000 1.142 130 R CA 1.628 57.768 56.100 0.068 0.000 0.960 130 R CB -0.476 29.841 30.300 0.029 0.000 0.858 130 R HN 0.759 nan 8.270 nan 0.000 0.439 131 D N 0.076 120.560 120.400 0.139 0.000 2.097 131 D HA -0.191 4.454 4.640 0.009 0.000 0.197 131 D C 1.766 178.190 176.300 0.207 0.000 0.984 131 D CA 0.982 55.073 54.000 0.152 0.000 0.826 131 D CB -0.009 40.874 40.800 0.138 0.000 0.973 131 D HN 0.103 nan 8.370 nan 0.000 0.460 132 F N 1.799 121.840 119.950 0.152 0.000 2.095 132 F HA -0.189 4.343 4.527 0.008 0.000 0.298 132 F C 2.216 178.167 175.800 0.252 0.000 1.104 132 F CA 1.078 59.206 58.000 0.213 0.000 1.232 132 F CB -0.347 38.789 39.000 0.225 0.000 0.987 132 F HN -0.068 nan 8.300 nan 0.000 0.475 133 I N 0.863 121.467 120.570 0.056 0.000 2.286 133 I HA -0.294 3.881 4.170 0.009 0.000 0.248 133 I C 1.953 178.099 176.117 0.049 0.000 1.115 133 I CA 1.168 62.496 61.300 0.048 0.000 1.392 133 I CB -1.644 36.497 38.000 0.235 0.000 1.065 133 I HN 0.232 nan 8.210 nan 0.000 0.418 134 N N 1.078 119.824 118.700 0.076 0.000 2.120 134 N HA -0.196 4.549 4.740 0.009 0.000 0.188 134 N C 1.832 177.279 175.510 -0.105 0.000 1.024 134 N CA 1.141 54.197 53.050 0.009 0.000 0.852 134 N CB -0.399 38.155 38.487 0.113 0.000 1.003 134 N HN 0.500 nan 8.380 nan 0.000 0.424 135 Q N -0.622 119.137 119.800 -0.068 0.000 2.096 135 Q HA -0.183 4.162 4.340 0.009 0.000 0.204 135 Q C 1.767 177.551 176.000 -0.361 0.000 0.982 135 Q CA 1.296 57.068 55.803 -0.052 0.000 0.850 135 Q CB -0.265 28.584 28.738 0.186 0.000 0.901 135 Q HN 0.467 nan 8.270 nan 0.000 0.422 136 Y N -0.026 119.829 120.300 -0.742 0.000 2.114 136 Y HA -0.281 4.273 4.550 0.008 0.000 0.284 136 Y C 1.704 177.086 175.900 -0.864 0.000 1.143 136 Y CA 1.592 58.993 58.100 -1.165 0.000 1.135 136 Y CB -0.415 37.428 38.460 -1.029 0.000 0.980 136 Y HN 0.075 nan 8.280 nan 0.000 0.499 137 Y N -0.475 119.424 120.300 -0.667 0.000 2.293 137 Y HA -0.188 4.369 4.550 0.010 0.000 0.291 137 Y C 2.745 178.321 175.900 -0.540 0.000 1.137 137 Y CA 1.525 59.218 58.100 -0.677 0.000 1.202 137 Y CB -0.497 37.469 38.460 -0.824 0.000 0.990 137 Y HN 0.070 nan 8.280 nan 0.000 0.537 138 S N -0.486 115.015 115.700 -0.332 0.000 2.368 138 S HA -0.226 4.250 4.470 0.009 0.000 0.225 138 S C 2.238 176.675 174.600 -0.271 0.000 1.030 138 S CA 1.547 59.611 58.200 -0.228 0.000 0.999 138 S CB -0.623 62.494 63.200 -0.139 0.000 0.844 138 S HN 0.640 nan 8.310 nan 0.000 0.459 139 S N 2.051 117.500 115.700 -0.419 0.000 2.447 139 S HA -0.016 4.459 4.470 0.009 0.000 0.233 139 S C 1.560 175.927 174.600 -0.389 0.000 1.006 139 S CA 0.896 58.880 58.200 -0.360 0.000 0.957 139 S CB -0.757 62.150 63.200 -0.488 0.000 0.773 139 S HN 0.729 nan 8.310 nan 0.000 0.507 140 I N -3.367 116.872 120.570 -0.551 0.000 3.928 140 I HA 0.433 4.608 4.170 0.009 0.000 0.335 140 I C -0.225 175.733 176.117 -0.265 0.000 1.325 140 I CA -0.554 60.485 61.300 -0.436 0.000 1.107 140 I CB 0.047 37.674 38.000 -0.622 0.000 1.014 140 I HN -0.141 nan 8.210 nan 0.000 0.400 141 K N 1.791 122.060 120.400 -0.218 0.000 3.117 141 K HA -0.144 4.182 4.320 0.009 0.000 0.269 141 K C -0.114 176.438 176.600 -0.079 0.000 1.098 141 K CA 0.498 56.711 56.287 -0.123 0.000 0.785 141 K CB -1.772 30.674 32.500 -0.089 0.000 1.242 141 K HN 0.542 nan 8.250 nan 0.000 0.491 142 R N -0.378 120.081 120.500 -0.068 0.000 2.700 142 R HA 0.136 4.482 4.340 0.009 0.000 0.399 142 R C -0.013 176.334 176.300 0.078 0.000 1.115 142 R CA -0.318 55.806 56.100 0.040 0.000 1.058 142 R CB 0.799 31.178 30.300 0.132 0.000 1.389 142 R HN 0.063 nan 8.270 nan 0.000 0.582 143 S N -0.132 115.579 115.700 0.019 0.000 2.516 143 S HA 0.336 4.812 4.470 0.009 0.000 0.282 143 S C 1.280 175.972 174.600 0.153 0.000 1.286 143 S CA 1.244 59.486 58.200 0.069 0.000 1.066 143 S CB 0.510 63.714 63.200 0.006 0.000 0.884 143 S HN 0.756 nan 8.310 nan 0.000 0.491 144 G N 3.159 112.148 108.800 0.315 0.000 2.199 144 G HA2 -0.289 3.677 3.960 0.009 0.000 0.254 144 G HA3 -0.289 3.677 3.960 0.009 0.000 0.254 144 G C 0.302 175.207 174.900 0.008 0.000 0.982 144 G CA 0.378 45.523 45.100 0.075 0.000 0.632 144 G HN 1.332 nan 8.290 nan 0.000 0.529 145 S N -0.440 115.290 115.700 0.050 0.000 2.608 145 S HA 0.469 4.945 4.470 0.009 0.000 0.261 145 S C 1.318 175.895 174.600 -0.038 0.000 1.314 145 S CA 0.787 58.993 58.200 0.011 0.000 0.992 145 S CB 1.556 64.782 63.200 0.044 0.000 0.935 145 S HN 0.584 nan 8.310 nan 0.000 0.564 146 Q N 1.069 120.851 119.800 -0.030 0.000 2.061 146 Q HA -0.167 4.178 4.340 0.009 0.000 0.204 146 Q C 2.273 178.239 176.000 -0.057 0.000 0.984 146 Q CA 1.884 57.660 55.803 -0.044 0.000 0.846 146 Q CB -0.867 27.860 28.738 -0.019 0.000 0.902 146 Q HN 0.957 nan 8.270 nan 0.000 0.421 147 A N 0.065 122.875 122.820 -0.017 0.000 1.933 147 A HA -0.260 4.065 4.320 0.009 0.000 0.218 147 A C 1.920 179.380 177.584 -0.206 0.000 1.175 147 A CA 1.758 53.798 52.037 0.006 0.000 0.628 147 A CB -1.086 18.009 19.000 0.157 0.000 0.814 147 A HN 0.739 nan 8.150 nan 0.000 0.444 148 H N -0.571 118.136 119.070 -0.604 0.000 2.293 148 H HA -0.117 4.445 4.556 0.010 0.000 0.300 148 H C 1.860 176.866 175.328 -0.538 0.000 1.082 148 H CA 1.334 56.701 56.048 -1.135 0.000 1.308 148 H CB 0.089 29.364 29.762 -0.810 0.000 1.375 148 H HN 0.450 nan 8.280 nan 0.000 0.495 149 E N 0.686 120.654 120.200 -0.386 0.000 2.153 149 E HA -0.152 4.203 4.350 0.009 0.000 0.194 149 E C 2.082 178.568 176.600 -0.190 0.000 0.988 149 E CA 0.851 57.051 56.400 -0.333 0.000 0.811 149 E CB -0.119 29.434 29.700 -0.244 0.000 0.746 149 E HN 0.699 nan 8.360 nan 0.000 0.466 150 E N 0.504 120.624 120.200 -0.133 0.000 2.072 150 E HA -0.155 4.200 4.350 0.009 0.000 0.190 150 E C 2.182 178.761 176.600 -0.034 0.000 0.982 150 E CA 0.643 57.005 56.400 -0.063 0.000 0.803 150 E CB -0.012 29.671 29.700 -0.028 0.000 0.755 150 E HN -0.067 nan 8.360 nan 0.000 0.453 151 R N 1.306 121.786 120.500 -0.034 0.000 2.081 151 R HA -0.099 4.247 4.340 0.009 0.000 0.235 151 R C 2.128 178.445 176.300 0.027 0.000 1.131 151 R CA 1.159 57.289 56.100 0.051 0.000 0.960 151 R CB -0.626 29.775 30.300 0.167 0.000 0.856 151 R HN 0.136 nan 8.270 nan 0.000 0.436 152 L N 0.228 121.429 121.223 -0.037 0.000 2.013 152 L HA -0.271 4.075 4.340 0.009 0.000 0.212 152 L C 2.615 179.450 176.870 -0.058 0.000 1.073 152 L CA 1.885 56.693 54.840 -0.054 0.000 0.753 152 L CB -0.510 41.469 42.059 -0.134 0.000 0.890 152 L HN 0.382 nan 8.230 nan 0.000 0.432 153 Q N -0.594 119.170 119.800 -0.060 0.000 2.119 153 Q HA -0.260 4.085 4.340 0.009 0.000 0.201 153 Q C 2.139 178.128 176.000 -0.018 0.000 0.972 153 Q CA 1.573 57.350 55.803 -0.043 0.000 0.847 153 Q CB -0.076 28.637 28.738 -0.042 0.000 0.903 153 Q HN 0.492 nan 8.270 nan 0.000 0.433 154 E N 0.145 120.347 120.200 0.003 0.000 2.077 154 E HA -0.177 4.179 4.350 0.009 0.000 0.193 154 E C 1.948 178.568 176.600 0.033 0.000 0.989 154 E CA 1.090 57.510 56.400 0.033 0.000 0.800 154 E CB 0.189 29.927 29.700 0.064 0.000 0.746 154 E HN 0.111 nan 8.360 nan 0.000 0.452 155 V N 2.263 122.176 119.914 -0.002 0.000 2.295 155 V HA -0.267 3.858 4.120 0.009 0.000 0.246 155 V C 2.321 178.346 176.094 -0.115 0.000 1.049 155 V CA 2.313 64.555 62.300 -0.095 0.000 1.024 155 V CB -0.666 31.005 31.823 -0.252 0.000 0.648 155 V HN 0.458 nan 8.190 nan 0.000 0.447 156 E N 1.154 121.301 120.200 -0.089 0.000 2.150 156 E HA -0.152 4.203 4.350 0.009 0.000 0.193 156 E C 2.161 178.747 176.600 -0.024 0.000 0.985 156 E CA 1.353 57.714 56.400 -0.064 0.000 0.814 156 E CB -0.400 29.266 29.700 -0.057 0.000 0.752 156 E HN 0.531 nan 8.360 nan 0.000 0.466 157 A N 1.851 124.666 122.820 -0.008 0.000 1.930 157 A HA -0.211 4.115 4.320 0.009 0.000 0.217 157 A C 2.118 179.720 177.584 0.031 0.000 1.175 157 A CA 1.506 53.550 52.037 0.011 0.000 0.627 157 A CB -0.453 18.557 19.000 0.016 0.000 0.815 157 A HN 0.327 nan 8.150 nan 0.000 0.443 158 E N -0.306 119.924 120.200 0.049 0.000 2.072 158 E HA -0.103 4.252 4.350 0.009 0.000 0.191 158 E C 1.907 178.555 176.600 0.080 0.000 0.985 158 E CA 1.216 57.669 56.400 0.088 0.000 0.801 158 E CB -0.047 29.743 29.700 0.150 0.000 0.750 158 E HN 0.346 nan 8.360 nan 0.000 0.452 159 V N 1.203 121.149 119.914 0.054 0.000 2.307 159 V HA -0.255 3.871 4.120 0.009 0.000 0.245 159 V C 2.442 178.553 176.094 0.028 0.000 1.045 159 V CA 1.737 64.063 62.300 0.043 0.000 1.024 159 V CB -0.783 31.042 31.823 0.002 0.000 0.651 159 V HN 0.394 nan 8.190 nan 0.000 0.449 160 A N 0.554 123.384 122.820 0.016 0.000 1.986 160 A HA -0.243 4.082 4.320 0.009 0.000 0.220 160 A C 2.413 180.009 177.584 0.021 0.000 1.171 160 A CA 2.661 54.706 52.037 0.013 0.000 0.640 160 A CB -0.522 18.482 19.000 0.007 0.000 0.811 160 A HN 0.726 nan 8.150 nan 0.000 0.451 161 S N -2.702 113.016 115.700 0.031 0.000 2.505 161 S HA 0.026 4.502 4.470 0.009 0.000 0.216 161 S C 1.457 176.081 174.600 0.039 0.000 1.018 161 S CA 1.070 59.289 58.200 0.033 0.000 0.911 161 S CB -0.207 63.013 63.200 0.035 0.000 0.818 161 S HN 0.782 nan 8.310 nan 0.000 0.497 162 T N -3.704 110.878 114.554 0.048 0.000 2.954 162 T HA 0.534 4.890 4.350 0.009 0.000 0.252 162 T C 1.645 176.368 174.700 0.038 0.000 0.983 162 T CA 0.878 63.008 62.100 0.050 0.000 0.941 162 T CB 0.145 69.056 68.868 0.073 0.000 1.141 162 T HN 1.212 nan 8.240 nan 0.000 0.500 163 G N 0.426 109.248 108.800 0.037 0.000 2.199 163 G HA2 -0.186 3.779 3.960 0.009 0.000 0.254 163 G HA3 -0.186 3.779 3.960 0.009 0.000 0.254 163 G C 0.188 175.107 174.900 0.032 0.000 0.982 163 G CA 0.522 45.639 45.100 0.028 0.000 0.632 163 G HN 0.990 nan 8.290 nan 0.000 0.529 164 T N -1.177 113.401 114.554 0.039 0.000 2.778 164 T HA 0.741 5.097 4.350 0.009 0.000 0.293 164 T C -0.908 173.857 174.700 0.108 0.000 1.144 164 T CA 0.368 62.486 62.100 0.029 0.000 1.010 164 T CB 1.636 70.438 68.868 -0.110 0.000 1.325 164 T HN 1.422 nan 8.240 nan 0.000 0.515 165 Y N -0.811 119.368 120.300 -0.200 0.000 2.829 165 Y HA 0.798 5.354 4.550 0.009 0.000 0.322 165 Y C -1.243 174.418 175.900 -0.399 0.000 1.357 165 Y CA -1.193 56.810 58.100 -0.163 0.000 1.081 165 Y CB 0.912 39.359 38.460 -0.021 0.000 1.339 165 Y HN 0.656 nan 8.280 nan 0.000 0.469 166 H N 0.990 120.002 119.070 -0.097 0.000 2.806 166 H HA 0.512 5.074 4.556 0.009 0.000 0.367 166 H C -1.198 174.101 175.328 -0.048 0.000 1.136 166 H CA -0.792 55.162 56.048 -0.157 0.000 1.178 166 H CB 2.507 32.253 29.762 -0.026 0.000 1.718 166 H HN 0.638 nan 8.280 nan 0.000 0.540 167 L N 2.637 123.887 121.223 0.045 0.000 2.371 167 L HA 0.347 4.693 4.340 0.009 0.000 0.272 167 L C 1.074 178.003 176.870 0.098 0.000 1.124 167 L CA -0.590 54.313 54.840 0.104 0.000 0.816 167 L CB 0.630 42.727 42.059 0.063 0.000 1.129 167 L HN 0.335 nan 8.230 nan 0.000 0.448 168 R N 1.522 122.067 120.500 0.074 0.000 2.679 168 R HA -0.006 4.340 4.340 0.009 0.000 0.269 168 R C 1.145 177.438 176.300 -0.012 0.000 1.076 168 R CA -0.329 55.785 56.100 0.023 0.000 1.160 168 R CB 0.731 31.028 30.300 -0.006 0.000 1.054 168 R HN 0.713 nan 8.270 nan 0.000 0.507 169 E N 1.356 121.549 120.200 -0.011 0.000 2.065 169 E HA -0.275 4.080 4.350 0.009 0.000 0.201 169 E C 1.513 178.099 176.600 -0.024 0.000 1.016 169 E CA 2.367 58.755 56.400 -0.020 0.000 0.818 169 E CB 0.040 29.734 29.700 -0.010 0.000 0.749 169 E HN 0.676 nan 8.360 nan 0.000 0.453 170 S N -0.164 115.518 115.700 -0.031 0.000 2.428 170 S HA -0.133 4.342 4.470 0.009 0.000 0.230 170 S C 1.764 176.331 174.600 -0.055 0.000 1.014 170 S CA 1.075 59.277 58.200 0.002 0.000 0.957 170 S CB -0.215 63.021 63.200 0.061 0.000 0.784 170 S HN 0.351 nan 8.310 nan 0.000 0.499 171 E N 0.887 120.926 120.200 -0.268 0.000 2.077 171 E HA -0.099 4.257 4.350 0.009 0.000 0.193 171 E C 2.012 178.738 176.600 0.210 0.000 0.989 171 E CA 1.228 57.515 56.400 -0.189 0.000 0.800 171 E CB -0.345 29.285 29.700 -0.116 0.000 0.746 171 E HN 0.434 nan 8.360 nan 0.000 0.452 172 L N 0.812 122.065 121.223 0.050 0.000 2.017 172 L HA -0.178 4.168 4.340 0.009 0.000 0.208 172 L C 2.240 179.099 176.870 -0.018 0.000 1.073 172 L CA 1.447 56.258 54.840 -0.049 0.000 0.745 172 L CB -0.421 41.556 42.059 -0.136 0.000 0.894 172 L HN -0.045 nan 8.230 nan 0.000 0.432 173 V N -0.432 119.502 119.914 0.033 0.000 2.287 173 V HA -0.337 3.789 4.120 0.009 0.000 0.248 173 V C 2.344 178.534 176.094 0.159 0.000 1.053 173 V CA 2.232 64.566 62.300 0.057 0.000 1.027 173 V CB -1.010 30.852 31.823 0.064 0.000 0.646 173 V HN 0.568 nan 8.190 nan 0.000 0.447 174 F N 2.054 122.088 119.950 0.140 0.000 2.095 174 F HA -0.089 4.442 4.527 0.008 0.000 0.298 174 F C 2.180 178.122 175.800 0.237 0.000 1.104 174 F CA 1.837 59.975 58.000 0.231 0.000 1.232 174 F CB -0.941 38.268 39.000 0.348 0.000 0.987 174 F HN 0.126 nan 8.300 nan 0.000 0.475 175 G N -0.345 108.533 108.800 0.130 0.000 2.418 175 G HA2 -0.196 3.769 3.960 0.009 0.000 0.217 175 G HA3 -0.196 3.769 3.960 0.009 0.000 0.217 175 G C 1.823 176.581 174.900 -0.237 0.000 1.158 175 G CA 0.847 45.898 45.100 -0.081 0.000 0.771 175 G HN 0.651 nan 8.290 nan 0.000 0.545 176 A N 0.982 123.699 122.820 -0.172 0.000 1.877 176 A HA -0.029 4.297 4.320 0.009 0.000 0.216 176 A C 2.311 179.887 177.584 -0.013 0.000 1.186 176 A CA 2.024 53.972 52.037 -0.148 0.000 0.620 176 A CB -0.382 18.564 19.000 -0.090 0.000 0.822 176 A HN 0.381 nan 8.150 nan 0.000 0.443 177 K N -1.118 119.321 120.400 0.064 0.000 2.097 177 K HA -0.181 4.144 4.320 0.009 0.000 0.206 177 K C 2.353 179.003 176.600 0.082 0.000 1.049 177 K CA 1.571 58.010 56.287 0.252 0.000 0.933 177 K CB -0.122 32.593 32.500 0.359 0.000 0.717 177 K HN 0.445 nan 8.250 nan 0.000 0.442 178 Q N 0.671 120.329 119.800 -0.235 0.000 2.119 178 Q HA -0.050 4.295 4.340 0.009 0.000 0.201 178 Q C 1.882 177.705 176.000 -0.296 0.000 0.972 178 Q CA 1.668 57.217 55.803 -0.423 0.000 0.847 178 Q CB -0.195 28.146 28.738 -0.661 0.000 0.903 178 Q HN 0.331 nan 8.270 nan 0.000 0.433 179 A N -0.644 121.998 122.820 -0.297 0.000 1.933 179 A HA -0.185 4.141 4.320 0.009 0.000 0.218 179 A C 1.816 179.347 177.584 -0.088 0.000 1.175 179 A CA 1.472 53.260 52.037 -0.416 0.000 0.628 179 A CB -1.137 17.269 19.000 -0.989 0.000 0.814 179 A HN 0.698 nan 8.150 nan 0.000 0.444 180 W N 0.874 122.145 121.300 -0.049 0.000 2.379 180 W HA -0.095 4.569 4.660 0.007 0.000 0.307 180 W C 2.334 178.834 176.519 -0.032 0.000 1.200 180 W CA 1.431 58.846 57.345 0.117 0.000 1.297 180 W CB -0.716 28.817 29.460 0.121 0.000 1.140 180 W HN 0.350 nan 8.180 nan 0.000 0.507 181 R N 0.363 120.782 120.500 -0.136 0.000 2.103 181 R HA -0.216 4.130 4.340 0.009 0.000 0.242 181 R C 1.667 177.807 176.300 -0.267 0.000 1.142 181 R CA 1.953 57.756 56.100 -0.495 0.000 0.960 181 R CB -0.626 29.046 30.300 -1.047 0.000 0.858 181 R HN 0.124 nan 8.270 nan 0.000 0.439 182 N N 0.335 118.926 118.700 -0.181 0.000 2.494 182 N HA -0.011 4.735 4.740 0.009 0.000 0.182 182 N C -0.179 175.295 175.510 -0.060 0.000 1.076 182 N CA 0.762 53.735 53.050 -0.128 0.000 0.908 182 N CB 0.103 38.514 38.487 -0.127 0.000 0.967 182 N HN 0.187 nan 8.380 nan 0.000 0.449 183 A N 2.130 124.970 122.820 0.033 0.000 2.489 183 A HA 0.200 4.525 4.320 0.009 0.000 0.289 183 A C -1.253 176.340 177.584 0.014 0.000 1.216 183 A CA -0.886 51.191 52.037 0.067 0.000 0.883 183 A CB 0.264 19.378 19.000 0.189 0.000 1.110 183 A HN 0.030 nan 8.150 nan 0.000 0.523 184 P HA -0.090 nan 4.420 nan 0.000 0.221 184 P C 1.059 178.323 177.300 -0.060 0.000 1.150 184 P CA 1.061 64.119 63.100 -0.069 0.000 0.800 184 P CB 0.169 31.791 31.700 -0.130 0.000 0.787 185 R N -1.926 118.507 120.500 -0.112 0.000 2.317 185 R HA 0.141 4.486 4.340 0.009 0.000 0.208 185 R C 0.252 176.561 176.300 0.016 0.000 0.914 185 R CA -0.104 55.935 56.100 -0.103 0.000 1.060 185 R CB -0.424 29.614 30.300 -0.436 0.000 1.015 185 R HN 0.176 nan 8.270 nan 0.000 0.498 186 C N 0.411 119.720 119.300 0.014 0.000 2.265 186 C HA 0.239 4.704 4.460 0.009 0.000 0.332 186 C C 1.884 176.843 174.990 -0.052 0.000 1.248 186 C CA -0.704 58.346 59.018 0.053 0.000 1.727 186 C CB 0.649 28.499 27.740 0.183 0.000 2.348 186 C HN 0.273 nan 8.230 nan 0.000 0.519 187 V N 5.904 125.735 119.914 -0.137 0.000 3.306 187 V HA 0.176 4.302 4.120 0.009 0.000 0.264 187 V C 1.855 177.967 176.094 0.030 0.000 1.149 187 V CA 2.217 64.338 62.300 -0.297 0.000 1.143 187 V CB -0.138 31.530 31.823 -0.257 0.000 0.767 187 V HN 1.082 nan 8.190 nan 0.000 0.476 188 G N -0.768 108.087 108.800 0.091 0.000 3.314 188 G HA2 0.018 3.984 3.960 0.009 0.000 0.238 188 G HA3 0.018 3.984 3.960 0.009 0.000 0.238 188 G C 1.280 176.221 174.900 0.068 0.000 1.184 188 G CA -0.313 44.857 45.100 0.117 0.000 0.806 188 G HN 0.431 nan 8.290 nan 0.000 0.536 189 R N -0.218 120.237 120.500 -0.075 0.000 2.328 189 R HA 0.137 4.483 4.340 0.009 0.000 0.207 189 R C 2.013 177.914 176.300 -0.664 0.000 1.056 189 R CA 0.106 55.881 56.100 -0.542 0.000 1.016 189 R CB -0.162 29.774 30.300 -0.608 0.000 0.872 189 R HN 0.426 nan 8.270 nan 0.000 0.471 190 I N 0.945 121.310 120.570 -0.343 0.000 2.530 190 I HA -0.270 3.905 4.170 0.009 0.000 0.257 190 I C 1.320 177.360 176.117 -0.128 0.000 1.179 190 I CA 1.314 62.569 61.300 -0.074 0.000 1.440 190 I CB 0.160 38.201 38.000 0.070 0.000 1.087 190 I HN 0.215 nan 8.210 nan 0.000 0.440 191 Q N 0.411 120.074 119.800 -0.228 0.000 2.403 191 Q HA -0.114 4.232 4.340 0.009 0.000 0.203 191 Q C 1.634 177.262 176.000 -0.619 0.000 0.932 191 Q CA 0.457 56.120 55.803 -0.234 0.000 0.945 191 Q CB -0.210 28.544 28.738 0.028 0.000 1.045 191 Q HN 0.781 nan 8.270 nan 0.000 0.511 192 W N 0.039 120.729 121.300 -1.017 0.000 2.325 192 W HA -0.121 4.546 4.660 0.012 0.000 0.299 192 W C 1.231 177.465 176.519 -0.476 0.000 1.215 192 W CA 1.205 57.762 57.345 -1.314 0.000 1.244 192 W CB -1.248 27.623 29.460 -0.980 0.000 1.140 192 W HN 0.100 nan 8.180 nan 0.000 0.523 193 G N 1.240 109.277 108.800 -1.272 0.000 2.679 193 G HA2 -0.170 3.796 3.960 0.009 0.000 0.212 193 G HA3 -0.170 3.796 3.960 0.009 0.000 0.212 193 G C 0.896 175.566 174.900 -0.383 0.000 1.137 193 G CA 0.112 44.572 45.100 -1.065 0.000 0.787 193 G HN -0.010 nan 8.290 nan 0.000 0.534 194 K N 0.373 120.649 120.400 -0.206 0.000 2.432 194 K HA 0.431 4.756 4.320 0.009 0.000 0.226 194 K C -1.609 175.112 176.600 0.203 0.000 1.057 194 K CA -0.608 55.680 56.287 0.002 0.000 1.034 194 K CB 0.631 33.153 32.500 0.036 0.000 1.561 194 K HN 0.173 nan 8.250 nan 0.000 0.492 195 L N 2.195 123.520 121.223 0.171 0.000 2.436 195 L HA 0.373 4.718 4.340 0.009 0.000 0.268 195 L C -1.122 175.757 176.870 0.015 0.000 0.974 195 L CA -0.451 54.510 54.840 0.201 0.000 0.826 195 L CB 2.080 44.345 42.059 0.343 0.000 1.291 195 L HN 0.237 nan 8.230 nan 0.000 0.406 196 Q N 3.014 122.758 119.800 -0.092 0.000 2.322 196 Q HA 0.513 4.859 4.340 0.009 0.000 0.256 196 Q C -1.477 174.194 176.000 -0.549 0.000 0.960 196 Q CA -0.163 55.411 55.803 -0.382 0.000 0.934 196 Q CB 1.272 29.681 28.738 -0.548 0.000 1.200 196 Q HN 0.534 nan 8.270 nan 0.000 0.435 197 V N 6.391 126.020 119.914 -0.476 0.000 2.334 197 V HA 0.320 4.446 4.120 0.009 0.000 0.267 197 V C -0.559 175.247 176.094 -0.480 0.000 1.040 197 V CA -0.482 61.600 62.300 -0.363 0.000 0.866 197 V CB -0.175 31.537 31.823 -0.186 0.000 1.019 197 V HN 0.621 nan 8.190 nan 0.000 0.468 198 F N 2.750 122.585 119.950 -0.190 0.000 2.424 198 F HA 0.324 4.853 4.527 0.004 0.000 0.356 198 F C 0.725 176.372 175.800 -0.255 0.000 1.110 198 F CA -0.729 57.147 58.000 -0.207 0.000 1.161 198 F CB 0.655 39.539 39.000 -0.192 0.000 1.115 198 F HN 0.391 nan 8.300 nan 0.000 0.507 199 D N 3.153 123.529 120.400 -0.041 0.000 2.339 199 D HA 0.407 5.053 4.640 0.009 0.000 0.241 199 D C -0.099 176.039 176.300 -0.271 0.000 1.183 199 D CA 0.096 54.001 54.000 -0.157 0.000 0.859 199 D CB 1.240 41.985 40.800 -0.092 0.000 1.067 199 D HN 0.644 nan 8.370 nan 0.000 0.484 200 A N 4.568 127.068 122.820 -0.533 0.000 2.676 200 A HA 0.162 4.487 4.320 0.009 0.000 0.297 200 A C 1.321 178.583 177.584 -0.536 0.000 1.132 200 A CA -0.416 51.068 52.037 -0.922 0.000 0.972 200 A CB 0.095 17.963 19.000 -1.886 0.000 1.197 200 A HN 0.527 nan 8.150 nan 0.000 0.524 201 R N 0.606 120.941 120.500 -0.276 0.000 2.339 201 R HA -0.042 4.303 4.340 0.009 0.000 0.199 201 R C 0.525 176.779 176.300 -0.076 0.000 1.018 201 R CA 1.046 57.065 56.100 -0.134 0.000 1.036 201 R CB 0.072 30.356 30.300 -0.026 0.000 0.899 201 R HN 0.642 nan 8.270 nan 0.000 0.473 202 D N -0.720 119.649 120.400 -0.052 0.000 2.350 202 D HA -0.061 4.584 4.640 0.009 0.000 0.213 202 D C 0.490 176.853 176.300 0.104 0.000 1.031 202 D CA -0.284 53.739 54.000 0.039 0.000 0.861 202 D CB -0.507 40.338 40.800 0.076 0.000 0.926 202 D HN -0.010 nan 8.370 nan 0.000 0.520 203 C N 1.819 121.171 119.300 0.087 0.000 2.611 203 C HA 0.345 4.811 4.460 0.009 0.000 0.416 203 C C 1.582 176.740 174.990 0.280 0.000 1.366 203 C CA 0.711 59.867 59.018 0.231 0.000 1.761 203 C CB -0.537 27.370 27.740 0.280 0.000 2.619 203 C HN 0.474 nan 8.230 nan 0.000 0.606 204 S N 2.371 118.270 115.700 0.332 0.000 2.960 204 S HA 0.318 4.794 4.470 0.009 0.000 0.256 204 S C -0.124 174.628 174.600 0.254 0.000 1.017 204 S CA 0.266 58.673 58.200 0.346 0.000 1.144 204 S CB -0.277 63.052 63.200 0.215 0.000 1.109 204 S HN 1.351 nan 8.310 nan 0.000 0.638 205 S N -0.323 115.530 115.700 0.255 0.000 2.596 205 S HA 0.816 5.291 4.470 0.009 0.000 0.270 205 S C 0.841 175.522 174.600 0.134 0.000 1.155 205 S CA -0.270 58.017 58.200 0.145 0.000 0.827 205 S CB 0.993 64.262 63.200 0.116 0.000 1.130 205 S HN 0.611 nan 8.310 nan 0.000 0.467 206 A N 0.735 123.605 122.820 0.084 0.000 1.969 206 A HA -0.045 4.281 4.320 0.009 0.000 0.218 206 A C 2.097 179.657 177.584 -0.039 0.000 1.169 206 A CA 2.081 54.158 52.037 0.066 0.000 0.635 206 A CB -1.142 17.956 19.000 0.162 0.000 0.810 206 A HN 0.893 nan 8.150 nan 0.000 0.445 207 Q N 0.285 120.136 119.800 0.085 0.000 2.084 207 Q HA -0.189 4.157 4.340 0.009 0.000 0.202 207 Q C 1.885 177.873 176.000 -0.020 0.000 0.978 207 Q CA 2.331 58.146 55.803 0.020 0.000 0.844 207 Q CB -0.379 28.456 28.738 0.163 0.000 0.898 207 Q HN 0.745 nan 8.270 nan 0.000 0.426 208 E N -0.890 119.347 120.200 0.062 0.000 2.152 208 E HA -0.143 4.213 4.350 0.009 0.000 0.192 208 E C 1.883 178.606 176.600 0.205 0.000 0.983 208 E CA 1.009 57.476 56.400 0.111 0.000 0.818 208 E CB -0.070 29.741 29.700 0.185 0.000 0.758 208 E HN 0.471 nan 8.360 nan 0.000 0.467 209 M N -0.130 119.551 119.600 0.134 0.000 2.149 209 M HA -0.163 4.322 4.480 0.009 0.000 0.261 209 M C 2.109 178.448 176.300 0.066 0.000 1.064 209 M CA 1.284 56.614 55.300 0.050 0.000 1.102 209 M CB -0.367 32.047 32.600 -0.311 0.000 1.369 209 M HN 0.176 nan 8.290 nan 0.000 0.408 210 F N 1.403 121.152 119.950 -0.334 0.000 2.084 210 F HA -0.173 4.361 4.527 0.012 0.000 0.296 210 F C 2.365 178.055 175.800 -0.184 0.000 1.111 210 F CA 1.936 59.681 58.000 -0.425 0.000 1.224 210 F CB -0.870 37.549 39.000 -0.968 0.000 0.991 210 F HN 0.039 nan 8.300 nan 0.000 0.471 211 T N -0.079 114.331 114.554 -0.240 0.000 2.624 211 T HA -0.298 4.058 4.350 0.009 0.000 0.268 211 T C 1.753 176.300 174.700 -0.254 0.000 1.041 211 T CA 2.187 64.105 62.100 -0.303 0.000 1.159 211 T CB -0.957 67.769 68.868 -0.237 0.000 0.863 211 T HN 0.291 nan 8.240 nan 0.000 0.434 212 Y N 0.979 121.238 120.300 -0.067 0.000 2.114 212 Y HA -0.092 4.463 4.550 0.008 0.000 0.282 212 Y C 2.292 178.163 175.900 -0.049 0.000 1.165 212 Y CA 0.699 58.779 58.100 -0.032 0.000 1.148 212 Y CB -0.648 37.899 38.460 0.145 0.000 0.972 212 Y HN 0.209 nan 8.280 nan 0.000 0.504 213 I N -1.733 118.926 120.570 0.148 0.000 2.252 213 I HA -0.346 3.829 4.170 0.009 0.000 0.245 213 I C 2.357 178.427 176.117 -0.078 0.000 1.102 213 I CA 0.986 62.316 61.300 0.050 0.000 1.385 213 I CB -0.489 37.531 38.000 0.034 0.000 1.064 213 I HN 0.262 nan 8.210 nan 0.000 0.414 214 C N 0.661 119.797 119.300 -0.274 0.000 2.429 214 C HA -0.130 4.335 4.460 0.009 0.000 0.277 214 C C 2.642 177.532 174.990 -0.166 0.000 1.262 214 C CA 0.787 59.627 59.018 -0.298 0.000 1.733 214 C CB -1.397 26.031 27.740 -0.520 0.000 2.010 214 C HN 0.544 nan 8.230 nan 0.000 0.483 215 N N 0.168 118.758 118.700 -0.183 0.000 2.069 215 N HA -0.169 4.577 4.740 0.009 0.000 0.191 215 N C 1.412 176.826 175.510 -0.160 0.000 1.031 215 N CA 1.693 54.627 53.050 -0.194 0.000 0.852 215 N CB -0.889 37.423 38.487 -0.291 0.000 1.018 215 N HN 0.745 nan 8.380 nan 0.000 0.423 216 H N 0.443 119.385 119.070 -0.213 0.000 2.290 216 H HA 0.013 4.576 4.556 0.011 0.000 0.298 216 H C 2.124 177.482 175.328 0.049 0.000 1.087 216 H CA 1.809 57.802 56.048 -0.091 0.000 1.291 216 H CB -0.139 29.620 29.762 -0.004 0.000 1.369 216 H HN 0.123 nan 8.280 nan 0.000 0.492 217 I N 0.441 121.151 120.570 0.233 0.000 2.226 217 I HA -0.264 3.912 4.170 0.009 0.000 0.245 217 I C 2.439 178.620 176.117 0.106 0.000 1.100 217 I CA 1.413 62.815 61.300 0.170 0.000 1.374 217 I CB -0.241 37.793 38.000 0.056 0.000 1.057 217 I HN 0.306 nan 8.210 nan 0.000 0.413 218 K N -0.050 120.380 120.400 0.050 0.000 2.002 218 K HA -0.244 4.081 4.320 0.009 0.000 0.209 218 K C 2.243 178.878 176.600 0.059 0.000 1.048 218 K CA 1.894 58.199 56.287 0.031 0.000 0.930 218 K CB -0.460 32.036 32.500 -0.006 0.000 0.714 218 K HN 0.232 nan 8.250 nan 0.000 0.438 219 Y N 1.375 121.661 120.300 -0.023 0.000 2.097 219 Y HA -0.304 4.248 4.550 0.004 0.000 0.282 219 Y C 2.248 178.188 175.900 0.067 0.000 1.152 219 Y CA 1.779 59.897 58.100 0.031 0.000 1.136 219 Y CB -0.375 38.127 38.460 0.069 0.000 0.975 219 Y HN 0.078 nan 8.280 nan 0.000 0.498 220 A N -0.822 122.135 122.820 0.229 0.000 1.902 220 A HA -0.180 4.145 4.320 0.009 0.000 0.217 220 A C 2.190 179.833 177.584 0.099 0.000 1.181 220 A CA 2.305 54.452 52.037 0.184 0.000 0.623 220 A CB -1.275 17.870 19.000 0.241 0.000 0.818 220 A HN 0.542 nan 8.150 nan 0.000 0.443 221 T N -0.487 114.117 114.554 0.084 0.000 2.770 221 T HA -0.067 4.289 4.350 0.009 0.000 0.263 221 T C 1.052 175.758 174.700 0.010 0.000 1.039 221 T CA 1.078 63.220 62.100 0.070 0.000 1.142 221 T CB -0.390 68.518 68.868 0.067 0.000 0.868 221 T HN 0.623 nan 8.240 nan 0.000 0.435 222 N N 1.201 119.877 118.700 -0.041 0.000 2.714 222 N HA -0.245 4.500 4.740 0.009 0.000 0.252 222 N C -0.243 175.237 175.510 -0.049 0.000 1.014 222 N CA 0.440 53.439 53.050 -0.084 0.000 0.735 222 N CB -1.336 37.061 38.487 -0.151 0.000 0.924 222 N HN 0.453 nan 8.380 nan 0.000 0.540 223 R N -1.972 118.512 120.500 -0.027 0.000 3.627 223 R HA -0.232 4.113 4.340 0.009 0.000 0.281 223 R C 1.291 177.576 176.300 -0.024 0.000 1.140 223 R CA 1.243 57.329 56.100 -0.023 0.000 0.761 223 R CB -1.901 28.382 30.300 -0.029 0.000 1.181 223 R HN 1.002 nan 8.270 nan 0.000 0.472 224 G N -0.427 108.368 108.800 -0.009 0.000 2.259 224 G HA2 -0.313 3.652 3.960 0.009 0.000 0.217 224 G HA3 -0.313 3.652 3.960 0.009 0.000 0.217 224 G C -0.018 174.872 174.900 -0.017 0.000 1.001 224 G CA 0.036 45.132 45.100 -0.007 0.000 0.627 224 G HN 0.366 nan 8.290 nan 0.000 0.501 225 N N 1.582 120.258 118.700 -0.040 0.000 2.968 225 N HA 0.421 5.166 4.740 0.009 0.000 0.271 225 N C 0.352 175.832 175.510 -0.050 0.000 1.174 225 N CA -0.345 52.663 53.050 -0.069 0.000 1.096 225 N CB -0.355 38.085 38.487 -0.077 0.000 1.403 225 N HN 0.227 nan 8.380 nan 0.000 0.522 226 L N 2.180 123.398 121.223 -0.008 0.000 2.514 226 L HA 0.133 4.478 4.340 0.009 0.000 0.280 226 L C 0.881 177.876 176.870 0.209 0.000 1.223 226 L CA 0.824 55.744 54.840 0.133 0.000 0.864 226 L CB 0.208 42.442 42.059 0.293 0.000 1.118 226 L HN 0.298 nan 8.230 nan 0.000 0.494 227 R N 1.606 122.240 120.500 0.224 0.000 2.513 227 R HA 0.431 4.776 4.340 0.009 0.000 0.301 227 R C -0.509 175.974 176.300 0.304 0.000 0.968 227 R CA -0.675 55.583 56.100 0.264 0.000 0.872 227 R CB 1.600 31.934 30.300 0.057 0.000 1.177 227 R HN 0.568 nan 8.270 nan 0.000 0.444 228 S N 1.541 117.422 115.700 0.302 0.000 2.549 228 S HA 0.385 4.860 4.470 0.009 0.000 0.286 228 S C -0.174 174.489 174.600 0.104 0.000 1.314 228 S CA -0.071 58.199 58.200 0.115 0.000 1.062 228 S CB 1.023 64.255 63.200 0.053 0.000 0.865 228 S HN 0.706 nan 8.310 nan 0.000 0.498 229 A N 2.678 125.520 122.820 0.037 0.000 2.612 229 A HA 0.818 5.143 4.320 0.009 0.000 0.293 229 A C -1.293 176.363 177.584 0.121 0.000 1.075 229 A CA -0.656 51.362 52.037 -0.032 0.000 0.680 229 A CB 1.190 20.102 19.000 -0.147 0.000 1.279 229 A HN 0.795 nan 8.150 nan 0.000 0.411 230 I N 0.480 121.117 120.570 0.111 0.000 2.656 230 I HA 0.612 4.788 4.170 0.009 0.000 0.292 230 I C -1.090 175.155 176.117 0.214 0.000 1.144 230 I CA -0.064 61.397 61.300 0.269 0.000 1.038 230 I CB 2.381 40.475 38.000 0.158 0.000 1.244 230 I HN 0.610 nan 8.210 nan 0.000 0.420 231 T N 6.343 121.044 114.554 0.244 0.000 2.779 231 T HA 0.475 4.830 4.350 0.009 0.000 0.280 231 T C -0.732 173.783 174.700 -0.310 0.000 0.987 231 T CA -0.376 61.713 62.100 -0.019 0.000 0.966 231 T CB 1.571 70.421 68.868 -0.031 0.000 0.933 231 T HN 0.266 nan 8.240 nan 0.000 0.442 232 V N 5.100 124.744 119.914 -0.450 0.000 2.328 232 V HA 0.452 4.577 4.120 0.009 0.000 0.278 232 V C -0.426 175.342 176.094 -0.543 0.000 1.021 232 V CA -0.820 61.225 62.300 -0.424 0.000 0.838 232 V CB -0.055 31.497 31.823 -0.450 0.000 0.999 232 V HN 0.724 nan 8.190 nan 0.000 0.447 233 F N 5.347 125.204 119.950 -0.155 0.000 2.368 233 F HA 0.493 5.027 4.527 0.011 0.000 0.315 233 F C -1.780 173.888 175.800 -0.221 0.000 1.145 233 F CA -2.445 55.362 58.000 -0.320 0.000 1.095 233 F CB 0.135 38.899 39.000 -0.394 0.000 1.286 233 F HN 0.285 nan 8.300 nan 0.000 0.530 234 P HA 0.005 nan 4.420 nan 0.000 0.266 234 P C -1.023 176.275 177.300 -0.003 0.000 1.195 234 P CA -0.234 62.790 63.100 -0.127 0.000 0.768 234 P CB 0.232 31.814 31.700 -0.196 0.000 0.838 235 Q N 3.103 122.819 119.800 -0.140 0.000 2.474 235 Q HA 0.127 4.473 4.340 0.009 0.000 0.256 235 Q C -0.108 175.792 176.000 -0.167 0.000 1.048 235 Q CA -0.378 55.139 55.803 -0.477 0.000 0.922 235 Q CB 0.469 28.677 28.738 -0.884 0.000 1.288 235 Q HN 0.322 nan 8.270 nan 0.000 0.484 236 R N 0.145 120.539 120.500 -0.176 0.000 2.583 236 R HA 0.171 4.517 4.340 0.009 0.000 0.274 236 R C -0.612 175.636 176.300 -0.086 0.000 0.998 236 R CA 0.702 56.756 56.100 -0.077 0.000 1.081 236 R CB 0.232 30.478 30.300 -0.089 0.000 0.940 236 R HN 0.712 nan 8.270 nan 0.000 0.413 237 A N 5.122 127.928 122.820 -0.023 0.000 2.374 237 A HA 0.536 4.862 4.320 0.009 0.000 0.317 237 A C -2.289 175.289 177.584 -0.011 0.000 1.094 237 A CA -1.811 50.217 52.037 -0.015 0.000 0.765 237 A CB 1.175 20.194 19.000 0.032 0.000 1.268 237 A HN 0.465 nan 8.150 nan 0.000 0.438 238 P HA 0.184 nan 4.420 nan 0.000 0.263 238 P C 0.891 178.193 177.300 0.003 0.000 1.195 238 P CA 1.599 64.696 63.100 -0.005 0.000 0.762 238 P CB 0.474 32.174 31.700 -0.000 0.000 0.799 239 G N 2.088 110.889 108.800 0.001 0.000 2.203 239 G HA2 -0.265 3.701 3.960 0.009 0.000 0.263 239 G HA3 -0.265 3.701 3.960 0.009 0.000 0.263 239 G C 0.276 175.178 174.900 0.004 0.000 1.012 239 G CA 0.015 45.117 45.100 0.003 0.000 0.749 239 G HN 0.797 nan 8.290 nan 0.000 0.512 240 R N 0.110 120.613 120.500 0.004 0.000 2.686 240 R HA 0.594 4.939 4.340 0.009 0.000 0.286 240 R C 0.771 177.067 176.300 -0.006 0.000 0.969 240 R CA 0.092 56.194 56.100 0.002 0.000 0.898 240 R CB 1.191 31.501 30.300 0.017 0.000 1.183 240 R HN 0.398 nan 8.270 nan 0.000 0.456 241 G N 1.703 110.488 108.800 -0.025 0.000 2.614 241 G HA2 0.044 4.009 3.960 0.009 0.000 0.239 241 G HA3 0.044 4.009 3.960 0.009 0.000 0.239 241 G C -0.486 174.388 174.900 -0.044 0.000 1.240 241 G CA -0.281 44.798 45.100 -0.034 0.000 0.842 241 G HN 0.545 nan 8.290 nan 0.000 0.584 242 D N -0.427 119.962 120.400 -0.017 0.000 2.313 242 D HA 0.294 4.940 4.640 0.009 0.000 0.247 242 D C -0.083 176.210 176.300 -0.012 0.000 1.094 242 D CA 0.072 54.093 54.000 0.034 0.000 0.925 242 D CB 0.898 41.731 40.800 0.055 0.000 1.188 242 D HN 0.102 nan 8.370 nan 0.000 0.430 243 F N 1.727 121.696 119.950 0.031 0.000 2.467 243 F HA 0.270 4.804 4.527 0.011 0.000 0.362 243 F C 1.131 176.950 175.800 0.032 0.000 1.090 243 F CA 0.085 58.090 58.000 0.010 0.000 1.202 243 F CB 0.549 39.547 39.000 -0.003 0.000 1.113 243 F HN -0.190 nan 8.300 nan 0.000 0.541 244 R N 4.015 124.630 120.500 0.193 0.000 2.621 244 R HA 0.497 4.842 4.340 0.009 0.000 0.284 244 R C -1.111 175.321 176.300 0.221 0.000 0.998 244 R CA -0.882 55.344 56.100 0.209 0.000 0.895 244 R CB 2.262 32.715 30.300 0.255 0.000 1.195 244 R HN 0.614 nan 8.270 nan 0.000 0.450 245 I N 1.951 122.627 120.570 0.177 0.000 2.342 245 I HA 0.150 4.326 4.170 0.009 0.000 0.291 245 I C 0.594 176.906 176.117 0.326 0.000 1.010 245 I CA -0.338 61.071 61.300 0.181 0.000 1.308 245 I CB 0.993 39.038 38.000 0.076 0.000 1.400 245 I HN 0.514 nan 8.210 nan 0.000 0.488 246 W N 3.315 124.643 121.300 0.045 0.000 2.453 246 W HA -0.007 4.658 4.660 0.009 0.000 0.289 246 W C 0.927 177.551 176.519 0.176 0.000 1.215 246 W CA -0.045 57.399 57.345 0.165 0.000 1.297 246 W CB -0.806 28.741 29.460 0.145 0.000 1.113 246 W HN 0.396 nan 8.180 nan 0.000 0.551 247 N N 0.252 119.110 118.700 0.265 0.000 2.395 247 N HA -0.018 4.727 4.740 0.009 0.000 0.246 247 N C 1.329 176.895 175.510 0.094 0.000 1.246 247 N CA 0.955 54.083 53.050 0.131 0.000 0.879 247 N CB 0.656 39.156 38.487 0.022 0.000 1.098 247 N HN -0.069 nan 8.380 nan 0.000 0.444 248 S N 0.827 116.580 115.700 0.088 0.000 2.436 248 S HA -0.014 4.462 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 0.557 58.791 58.200 0.057 0.000 0.950 248 S CB 0.099 63.375 63.200 0.127 0.000 0.784 248 S HN 0.642 nan 8.310 nan 0.000 0.504 249 Q N -0.603 119.180 119.800 -0.029 0.000 2.451 249 Q HA 0.517 4.862 4.340 0.009 0.000 0.281 249 Q C 0.172 176.092 176.000 -0.135 0.000 1.099 249 Q CA -0.590 55.156 55.803 -0.095 0.000 0.806 249 Q CB 1.934 30.644 28.738 -0.047 0.000 1.419 249 Q HN 0.134 nan 8.270 nan 0.000 0.427 250 L N 0.080 121.199 121.223 -0.173 0.000 2.291 250 L HA 0.053 4.399 4.340 0.009 0.000 0.214 250 L C 0.276 177.003 176.870 -0.238 0.000 1.120 250 L CA 0.661 55.400 54.840 -0.169 0.000 0.799 250 L CB 0.222 42.182 42.059 -0.165 0.000 0.925 250 L HN 0.242 nan 8.230 nan 0.000 0.446 251 V N 0.998 120.689 119.914 -0.372 0.000 2.407 251 V HA 0.484 4.610 4.120 0.009 0.000 0.291 251 V C -0.296 175.268 176.094 -0.885 0.000 1.018 251 V CA -0.675 61.216 62.300 -0.683 0.000 0.842 251 V CB 1.666 32.939 31.823 -0.916 0.000 0.996 251 V HN 0.155 nan 8.190 nan 0.000 0.426 252 R N 2.815 122.920 120.500 -0.658 0.000 2.698 252 R HA 0.523 4.869 4.340 0.009 0.000 0.275 252 R C -1.797 174.272 176.300 -0.385 0.000 1.001 252 R CA -0.803 55.039 56.100 -0.429 0.000 0.896 252 R CB 2.510 32.712 30.300 -0.164 0.000 1.218 252 R HN 0.554 nan 8.270 nan 0.000 0.462 253 Y N 0.315 120.597 120.300 -0.028 0.000 2.310 253 Y HA 0.437 4.993 4.550 0.010 0.000 0.326 253 Y C 0.963 176.832 175.900 -0.053 0.000 1.151 253 Y CA -0.646 57.457 58.100 0.005 0.000 1.195 253 Y CB 1.140 39.678 38.460 0.131 0.000 1.210 253 Y HN 0.686 nan 8.280 nan 0.000 0.483 254 A N 1.629 124.492 122.820 0.072 0.000 2.466 254 A HA 0.528 4.853 4.320 0.009 0.000 0.238 254 A C 0.588 177.947 177.584 -0.375 0.000 1.074 254 A CA 0.365 52.281 52.037 -0.203 0.000 0.774 254 A CB -0.296 18.534 19.000 -0.283 0.000 1.015 254 A HN 0.946 nan 8.150 nan 0.000 0.498 255 G N 0.557 109.106 108.800 -0.418 0.000 2.730 255 G HA2 0.543 4.508 3.960 0.009 0.000 0.291 255 G HA3 0.543 4.508 3.960 0.009 0.000 0.291 255 G C -1.276 173.440 174.900 -0.307 0.000 1.456 255 G CA -0.262 44.642 45.100 -0.328 0.000 0.996 255 G HN 0.494 nan 8.290 nan 0.000 0.528 256 Y N 1.404 121.719 120.300 0.024 0.000 2.353 256 Y HA 0.448 5.003 4.550 0.009 0.000 0.340 256 Y C 0.930 176.832 175.900 0.004 0.000 0.972 256 Y CA -1.184 56.930 58.100 0.023 0.000 1.157 256 Y CB 1.326 39.794 38.460 0.013 0.000 1.157 256 Y HN 0.548 nan 8.280 nan 0.000 0.495 257 R N 3.042 123.628 120.500 0.144 0.000 2.489 257 R HA 0.118 4.463 4.340 0.009 0.000 0.287 257 R C -0.393 175.952 176.300 0.076 0.000 1.053 257 R CA -0.173 55.977 56.100 0.083 0.000 1.036 257 R CB 0.429 30.766 30.300 0.062 0.000 0.966 257 R HN 0.603 nan 8.270 nan 0.000 0.432 258 Q N 2.301 122.131 119.800 0.051 0.000 2.204 258 Q HA 0.025 4.371 4.340 0.009 0.000 0.254 258 Q C 0.335 176.347 176.000 0.020 0.000 0.981 258 Q CA -0.487 55.336 55.803 0.033 0.000 0.897 258 Q CB 1.534 30.288 28.738 0.027 0.000 1.273 258 Q HN 0.623 nan 8.270 nan 0.000 0.464 259 Q N 1.200 121.006 119.800 0.009 0.000 2.181 259 Q HA -0.162 4.184 4.340 0.009 0.000 0.205 259 Q C 0.583 176.587 176.000 0.006 0.000 0.980 259 Q CA 2.082 57.888 55.803 0.004 0.000 0.862 259 Q CB 0.181 28.918 28.738 -0.003 0.000 0.905 259 Q HN 0.651 nan 8.270 nan 0.000 0.429 260 D N -2.482 117.922 120.400 0.007 0.000 2.325 260 D HA 0.099 4.745 4.640 0.009 0.000 0.234 260 D C 0.927 177.233 176.300 0.011 0.000 1.122 260 D CA 0.659 54.663 54.000 0.007 0.000 0.850 260 D CB 0.141 40.944 40.800 0.005 0.000 0.921 260 D HN 0.431 nan 8.370 nan 0.000 0.513 261 G N 1.162 109.970 108.800 0.014 0.000 2.267 261 G HA2 -0.362 3.604 3.960 0.009 0.000 0.257 261 G HA3 -0.362 3.604 3.960 0.009 0.000 0.257 261 G C 0.631 175.542 174.900 0.019 0.000 0.998 261 G CA 0.597 45.707 45.100 0.017 0.000 0.620 261 G HN 0.715 nan 8.290 nan 0.000 0.529 262 S N -0.864 114.846 115.700 0.017 0.000 2.633 262 S HA 0.688 5.163 4.470 0.009 0.000 0.257 262 S C 0.087 174.697 174.600 0.016 0.000 1.265 262 S CA 0.175 58.384 58.200 0.014 0.000 0.980 262 S CB 2.026 65.233 63.200 0.012 0.000 1.017 262 S HN 1.201 nan 8.310 nan 0.000 0.577 263 V N 0.940 120.856 119.914 0.003 0.000 2.577 263 V HA 0.520 4.646 4.120 0.009 0.000 0.303 263 V C -0.067 176.016 176.094 -0.019 0.000 1.042 263 V CA -0.795 61.502 62.300 -0.005 0.000 0.872 263 V CB 1.495 33.296 31.823 -0.036 0.000 0.998 263 V HN 0.925 nan 8.190 nan 0.000 0.423 264 R N 2.779 123.298 120.500 0.032 0.000 2.221 264 R HA 0.654 5.000 4.340 0.009 0.000 0.327 264 R C 0.727 177.009 176.300 -0.030 0.000 1.033 264 R CA 1.032 57.156 56.100 0.040 0.000 0.887 264 R CB 0.899 31.284 30.300 0.143 0.000 1.057 264 R HN 1.214 nan 8.270 nan 0.000 0.455 265 G N 3.057 111.760 108.800 -0.161 0.000 2.513 265 G HA2 -0.254 3.712 3.960 0.009 0.000 0.227 265 G HA3 -0.254 3.712 3.960 0.009 0.000 0.227 265 G C -1.251 173.308 174.900 -0.568 0.000 1.176 265 G CA -0.033 44.899 45.100 -0.281 0.000 0.967 265 G HN 0.627 nan 8.290 nan 0.000 0.587 266 D N 1.780 121.957 120.400 -0.372 0.000 2.412 266 D HA 0.589 5.235 4.640 0.009 0.000 0.224 266 D C -1.166 175.025 176.300 -0.182 0.000 1.093 266 D CA -2.019 51.756 54.000 -0.375 0.000 0.850 266 D CB 1.548 42.420 40.800 0.121 0.000 1.046 266 D HN -0.008 nan 8.370 nan 0.000 0.507 267 P HA -0.057 nan 4.420 nan 0.000 0.225 267 P C 0.921 178.230 177.300 0.014 0.000 1.148 267 P CA 0.657 63.718 63.100 -0.066 0.000 0.779 267 P CB 0.261 31.935 31.700 -0.045 0.000 0.780 268 A N -0.219 122.628 122.820 0.044 0.000 2.019 268 A HA -0.134 4.192 4.320 0.009 0.000 0.219 268 A C 1.637 179.282 177.584 0.102 0.000 1.164 268 A CA 1.413 53.514 52.037 0.107 0.000 0.644 268 A CB -0.804 18.288 19.000 0.153 0.000 0.805 268 A HN 0.157 nan 8.150 nan 0.000 0.449 269 N N -0.569 118.168 118.700 0.061 0.000 2.275 269 N HA 0.165 4.911 4.740 0.009 0.000 0.236 269 N C 1.009 176.522 175.510 0.004 0.000 1.154 269 N CA 0.091 53.168 53.050 0.044 0.000 0.866 269 N CB 0.752 39.260 38.487 0.034 0.000 1.093 269 N HN 0.170 nan 8.380 nan 0.000 0.515 270 V N 1.021 120.943 119.914 0.014 0.000 2.255 270 V HA -0.227 3.898 4.120 0.009 0.000 0.247 270 V C 2.385 178.487 176.094 0.013 0.000 1.051 270 V CA 1.780 64.086 62.300 0.009 0.000 1.018 270 V CB -0.159 31.680 31.823 0.027 0.000 0.641 270 V HN 0.374 nan 8.190 nan 0.000 0.445 271 E N -0.695 119.521 120.200 0.027 0.000 2.051 271 E HA -0.234 4.122 4.350 0.009 0.000 0.192 271 E C 2.145 178.668 176.600 -0.128 0.000 0.991 271 E CA 1.569 57.962 56.400 -0.012 0.000 0.799 271 E CB -0.131 29.618 29.700 0.081 0.000 0.748 271 E HN 0.498 nan 8.360 nan 0.000 0.449 272 I N 0.806 121.311 120.570 -0.108 0.000 2.394 272 I HA -0.207 3.969 4.170 0.009 0.000 0.251 272 I C 2.045 178.099 176.117 -0.104 0.000 1.136 272 I CA 1.435 62.632 61.300 -0.171 0.000 1.425 272 I CB -0.288 37.671 38.000 -0.068 0.000 1.079 272 I HN 0.036 nan 8.210 nan 0.000 0.425 273 T N 0.104 114.632 114.554 -0.045 0.000 2.708 273 T HA -0.188 4.168 4.350 0.009 0.000 0.266 273 T C 1.762 176.530 174.700 0.114 0.000 1.037 273 T CA 1.824 63.946 62.100 0.036 0.000 1.146 273 T CB -0.289 68.589 68.868 0.017 0.000 0.865 273 T HN 0.432 nan 8.240 nan 0.000 0.435 274 E N 0.521 120.756 120.200 0.059 0.000 2.204 274 E HA 0.001 4.356 4.350 0.009 0.000 0.194 274 E C 2.117 178.740 176.600 0.039 0.000 0.989 274 E CA 0.567 57.005 56.400 0.064 0.000 0.824 274 E CB -0.217 29.502 29.700 0.031 0.000 0.756 274 E HN 0.407 nan 8.360 nan 0.000 0.477 275 L N -0.079 121.126 121.223 -0.031 0.000 2.109 275 L HA -0.186 4.160 4.340 0.009 0.000 0.207 275 L C 2.400 179.349 176.870 0.132 0.000 1.086 275 L CA 0.577 55.419 54.840 0.004 0.000 0.760 275 L CB -0.222 41.724 42.059 -0.188 0.000 0.910 275 L HN 0.320 nan 8.230 nan 0.000 0.437 276 C N -0.019 119.323 119.300 0.069 0.000 2.432 276 C HA -0.140 4.325 4.460 0.009 0.000 0.277 276 C C 2.699 177.854 174.990 0.275 0.000 1.249 276 C CA 0.465 59.540 59.018 0.096 0.000 1.725 276 C CB -0.597 27.110 27.740 -0.055 0.000 2.028 276 C HN 0.420 nan 8.230 nan 0.000 0.477 277 I N 0.373 121.132 120.570 0.315 0.000 2.179 277 I HA -0.290 3.886 4.170 0.009 0.000 0.242 277 I C 2.713 178.898 176.117 0.112 0.000 1.088 277 I CA 1.578 63.020 61.300 0.237 0.000 1.357 277 I CB -0.697 37.406 38.000 0.173 0.000 1.051 277 I HN 0.444 nan 8.210 nan 0.000 0.409 278 Q N -0.047 119.797 119.800 0.073 0.000 2.152 278 Q HA -0.244 4.102 4.340 0.009 0.000 0.206 278 Q C 1.226 177.144 176.000 -0.137 0.000 0.985 278 Q CA 1.583 57.361 55.803 -0.042 0.000 0.863 278 Q CB -0.105 28.588 28.738 -0.075 0.000 0.904 278 Q HN 0.620 nan 8.270 nan 0.000 0.422 279 H N -1.860 117.198 119.070 -0.020 0.000 2.567 279 H HA 0.234 4.795 4.556 0.010 0.000 0.294 279 H C 0.635 175.937 175.328 -0.042 0.000 1.050 279 H CA 0.546 56.555 56.048 -0.064 0.000 1.168 279 H CB 0.511 30.192 29.762 -0.136 0.000 1.422 279 H HN 0.413 nan 8.280 nan 0.000 0.562 280 G N -0.218 108.623 108.800 0.068 0.000 2.141 280 G HA2 -0.267 3.699 3.960 0.009 0.000 0.231 280 G HA3 -0.267 3.699 3.960 0.009 0.000 0.231 280 G C -0.118 174.849 174.900 0.112 0.000 0.984 280 G CA -0.146 44.981 45.100 0.046 0.000 0.660 280 G HN 0.406 nan 8.290 nan 0.000 0.525 281 W N 2.679 123.957 121.300 -0.036 0.000 2.304 281 W HA 0.615 5.281 4.660 0.010 0.000 0.313 281 W C 0.417 176.928 176.519 -0.013 0.000 1.323 281 W CA 0.127 57.455 57.345 -0.029 0.000 1.223 281 W CB 0.596 30.047 29.460 -0.014 0.000 1.237 281 W HN 0.086 nan 8.180 nan 0.000 0.535 282 T N 9.940 124.218 114.554 -0.459 0.000 2.727 282 T HA 0.197 4.552 4.350 0.009 0.000 0.295 282 T C -2.064 171.890 174.700 -1.244 0.000 0.915 282 T CA -0.846 60.896 62.100 -0.597 0.000 1.066 282 T CB 0.457 69.125 68.868 -0.333 0.000 0.891 282 T HN 0.245 nan 8.240 nan 0.000 0.516 283 P HA 0.404 nan 4.420 nan 0.000 0.279 283 P C 0.403 177.284 177.300 -0.698 0.000 1.252 283 P CA -0.397 61.889 63.100 -1.357 0.000 0.811 283 P CB 1.015 32.330 31.700 -0.641 0.000 1.035 284 G N 0.938 109.499 108.800 -0.398 0.000 2.543 284 G HA2 0.323 4.289 3.960 0.009 0.000 0.267 284 G HA3 0.323 4.289 3.960 0.009 0.000 0.267 284 G C 0.107 174.742 174.900 -0.443 0.000 1.406 284 G CA -0.517 44.460 45.100 -0.206 0.000 1.048 284 G HN 0.700 nan 8.290 nan 0.000 0.548 285 N N -0.963 117.600 118.700 -0.228 0.000 2.471 285 N HA 0.233 4.979 4.740 0.009 0.000 0.270 285 N C 0.222 175.736 175.510 0.007 0.000 1.490 285 N CA 0.034 52.913 53.050 -0.286 0.000 0.850 285 N CB 0.449 38.786 38.487 -0.250 0.000 1.411 285 N HN 0.670 nan 8.380 nan 0.000 0.488 286 G N 0.168 109.076 108.800 0.180 0.000 2.552 286 G HA2 0.405 4.371 3.960 0.009 0.000 0.318 286 G HA3 0.405 4.371 3.960 0.009 0.000 0.318 286 G C 0.409 175.393 174.900 0.140 0.000 1.240 286 G CA -0.806 44.389 45.100 0.157 0.000 1.002 286 G HN 0.166 nan 8.290 nan 0.000 0.493 287 R N -1.221 119.246 120.500 -0.055 0.000 2.276 287 R HA 0.166 4.512 4.340 0.009 0.000 0.196 287 R C -0.300 175.512 176.300 -0.812 0.000 0.961 287 R CA 0.566 56.427 56.100 -0.398 0.000 1.024 287 R CB 0.182 30.116 30.300 -0.610 0.000 0.940 287 R HN 0.353 nan 8.270 nan 0.000 0.480 288 F N 0.541 120.430 119.950 -0.101 0.000 2.556 288 F HA 0.242 4.775 4.527 0.009 0.000 0.384 288 F C -0.778 174.970 175.800 -0.087 0.000 1.493 288 F CA -1.320 56.340 58.000 -0.567 0.000 1.119 288 F CB 0.547 39.095 39.000 -0.753 0.000 1.280 288 F HN -0.251 nan 8.300 nan 0.000 0.525 289 D N 1.667 122.229 120.400 0.270 0.000 2.325 289 D HA 0.192 4.838 4.640 0.009 0.000 0.251 289 D C 0.291 176.847 176.300 0.426 0.000 1.196 289 D CA 0.164 54.393 54.000 0.382 0.000 0.866 289 D CB 2.060 43.147 40.800 0.477 0.000 1.101 289 D HN -0.081 nan 8.370 nan 0.000 0.476 290 V N 3.811 123.937 119.914 0.352 0.000 2.540 290 V HA -0.034 4.092 4.120 0.009 0.000 0.297 290 V C 1.066 177.151 176.094 -0.015 0.000 1.024 290 V CA -0.185 62.194 62.300 0.132 0.000 1.105 290 V CB 0.157 32.014 31.823 0.056 0.000 0.938 290 V HN 0.353 nan 8.190 nan 0.000 0.482 291 L N 8.207 129.321 121.223 -0.182 0.000 2.452 291 L HA 0.324 4.669 4.340 0.009 0.000 0.267 291 L C -1.635 174.973 176.870 -0.437 0.000 1.188 291 L CA -1.332 53.250 54.840 -0.429 0.000 0.821 291 L CB 0.890 42.737 42.059 -0.352 0.000 1.102 291 L HN 0.498 nan 8.230 nan 0.000 0.470 292 P HA 0.205 nan 4.420 nan 0.000 0.277 292 P C -1.105 176.018 177.300 -0.296 0.000 1.271 292 P CA -0.626 62.203 63.100 -0.450 0.000 0.795 292 P CB 0.914 32.225 31.700 -0.648 0.000 1.101 293 L N 0.774 121.909 121.223 -0.148 0.000 2.325 293 L HA 0.341 4.687 4.340 0.009 0.000 0.279 293 L C 0.010 176.825 176.870 -0.091 0.000 1.054 293 L CA -0.501 54.300 54.840 -0.066 0.000 0.804 293 L CB 0.296 42.392 42.059 0.061 0.000 1.200 293 L HN 0.230 nan 8.230 nan 0.000 0.436 294 L N 4.796 125.953 121.223 -0.111 0.000 2.294 294 L HA 0.533 4.878 4.340 0.009 0.000 0.283 294 L C -0.724 176.025 176.870 -0.201 0.000 1.015 294 L CA -0.129 54.557 54.840 -0.256 0.000 0.831 294 L CB 0.952 42.795 42.059 -0.360 0.000 1.217 294 L HN 0.378 nan 8.230 nan 0.000 0.420 295 L N 4.172 125.299 121.223 -0.161 0.000 2.356 295 L HA 0.562 4.907 4.340 0.009 0.000 0.277 295 L C -0.367 176.415 176.870 -0.146 0.000 0.996 295 L CA -0.540 54.254 54.840 -0.076 0.000 0.822 295 L CB 2.107 44.177 42.059 0.018 0.000 1.256 295 L HN 0.551 nan 8.230 nan 0.000 0.413 296 Q N 2.687 122.424 119.800 -0.105 0.000 2.327 296 Q HA 0.708 5.053 4.340 0.009 0.000 0.270 296 Q C -1.082 174.851 176.000 -0.112 0.000 1.022 296 Q CA -0.500 55.243 55.803 -0.101 0.000 0.773 296 Q CB 2.134 30.910 28.738 0.063 0.000 1.251 296 Q HN 0.780 nan 8.270 nan 0.000 0.457 297 A N 4.921 127.628 122.820 -0.188 0.000 2.279 297 A HA 0.664 4.990 4.320 0.009 0.000 0.303 297 A C -2.419 174.915 177.584 -0.416 0.000 1.108 297 A CA -1.746 50.034 52.037 -0.429 0.000 0.830 297 A CB 0.193 19.029 19.000 -0.275 0.000 1.106 297 A HN 0.651 nan 8.150 nan 0.000 0.493 298 P HA -0.005 nan 4.420 nan 0.000 0.257 298 P C -0.652 176.545 177.300 -0.171 0.000 1.162 298 P CA 1.027 63.916 63.100 -0.352 0.000 0.762 298 P CB 0.045 31.529 31.700 -0.360 0.000 0.753 299 D N 0.401 120.745 120.400 -0.094 0.000 2.911 299 D HA -0.195 4.451 4.640 0.009 0.000 0.227 299 D C -0.131 176.148 176.300 -0.035 0.000 1.164 299 D CA 1.248 55.223 54.000 -0.042 0.000 0.782 299 D CB -0.804 39.976 40.800 -0.034 0.000 1.094 299 D HN 0.559 nan 8.370 nan 0.000 0.425 300 E N -0.603 119.568 120.200 -0.049 0.000 2.277 300 E HA 0.647 5.002 4.350 0.009 0.000 0.266 300 E C -0.067 176.515 176.600 -0.029 0.000 0.901 300 E CA -0.819 55.555 56.400 -0.043 0.000 0.782 300 E CB 1.684 31.341 29.700 -0.070 0.000 1.228 300 E HN 0.166 nan 8.360 nan 0.000 0.424 301 A N 2.941 125.743 122.820 -0.029 0.000 2.483 301 A HA 0.268 4.593 4.320 0.009 0.000 0.238 301 A C -2.096 175.380 177.584 -0.180 0.000 1.070 301 A CA -0.894 51.115 52.037 -0.047 0.000 0.770 301 A CB -0.388 18.607 19.000 -0.009 0.000 1.008 301 A HN 0.308 nan 8.150 nan 0.000 0.497 302 P HA 0.237 nan 4.420 nan 0.000 0.275 302 P C -0.650 176.363 177.300 -0.478 0.000 1.228 302 P CA 0.039 62.769 63.100 -0.617 0.000 0.786 302 P CB 0.791 31.629 31.700 -1.437 0.000 0.927 303 E N 0.807 120.809 120.200 -0.331 0.000 2.202 303 E HA 0.445 4.801 4.350 0.009 0.000 0.272 303 E C -0.750 175.559 176.600 -0.486 0.000 0.951 303 E CA -1.039 55.145 56.400 -0.360 0.000 0.813 303 E CB 1.309 30.839 29.700 -0.283 0.000 1.151 303 E HN 0.275 nan 8.360 nan 0.000 0.398 304 L N 2.780 123.612 121.223 -0.651 0.000 2.289 304 L HA 0.454 4.800 4.340 0.009 0.000 0.285 304 L C -1.604 174.704 176.870 -0.936 0.000 1.049 304 L CA 0.073 54.573 54.840 -0.567 0.000 0.804 304 L CB 0.249 42.101 42.059 -0.345 0.000 1.195 304 L HN 0.411 nan 8.230 nan 0.000 0.428 305 F N 4.245 123.962 119.950 -0.388 0.000 2.562 305 F HA 0.445 4.978 4.527 0.011 0.000 0.319 305 F C -0.302 175.251 175.800 -0.411 0.000 1.154 305 F CA -0.929 56.704 58.000 -0.612 0.000 0.931 305 F CB 1.791 40.087 39.000 -1.172 0.000 1.198 305 F HN 0.038 nan 8.300 nan 0.000 0.444 306 V N 4.743 124.570 119.914 -0.145 0.000 2.488 306 V HA 0.195 4.321 4.120 0.009 0.000 0.277 306 V C 0.290 176.490 176.094 0.175 0.000 1.046 306 V CA -0.627 61.673 62.300 0.000 0.000 0.986 306 V CB 1.055 32.913 31.823 0.059 0.000 0.989 306 V HN 0.538 nan 8.190 nan 0.000 0.475 307 L N 7.616 128.954 121.223 0.192 0.000 2.410 307 L HA 0.269 4.615 4.340 0.009 0.000 0.273 307 L C -2.024 174.948 176.870 0.169 0.000 1.144 307 L CA -1.448 53.537 54.840 0.242 0.000 0.863 307 L CB 0.491 42.619 42.059 0.116 0.000 1.140 307 L HN 0.460 nan 8.230 nan 0.000 0.463 308 P HA 0.059 nan 4.420 nan 0.000 0.263 308 P C -2.065 175.281 177.300 0.077 0.000 1.195 308 P CA -0.970 62.198 63.100 0.113 0.000 0.762 308 P CB 0.302 32.056 31.700 0.091 0.000 0.799 309 P HA -0.207 nan 4.420 nan 0.000 0.218 309 P C 1.319 178.647 177.300 0.047 0.000 1.146 309 P CA 1.254 64.393 63.100 0.065 0.000 0.813 309 P CB -0.160 31.584 31.700 0.072 0.000 0.778 310 E N -0.496 119.728 120.200 0.040 0.000 2.409 310 E HA -0.131 4.225 4.350 0.009 0.000 0.198 310 E C 1.404 178.015 176.600 0.019 0.000 1.024 310 E CA 0.968 57.384 56.400 0.026 0.000 0.861 310 E CB -0.887 28.826 29.700 0.021 0.000 0.788 310 E HN 0.243 nan 8.360 nan 0.000 0.521 311 L N 0.807 122.042 121.223 0.020 0.000 2.375 311 L HA 0.057 4.402 4.340 0.009 0.000 0.215 311 L C 0.768 177.647 176.870 0.016 0.000 1.108 311 L CA 0.522 55.367 54.840 0.010 0.000 0.830 311 L CB 0.489 42.545 42.059 -0.005 0.000 0.959 311 L HN -0.107 nan 8.230 nan 0.000 0.457 312 V N 1.555 121.482 119.914 0.021 0.000 2.270 312 V HA 0.191 4.317 4.120 0.009 0.000 0.263 312 V C -0.060 176.059 176.094 0.042 0.000 1.066 312 V CA -0.789 61.523 62.300 0.020 0.000 0.857 312 V CB 0.901 32.724 31.823 -0.000 0.000 1.099 312 V HN -0.008 nan 8.190 nan 0.000 0.476 313 L N 5.451 126.705 121.223 0.052 0.000 2.410 313 L HA 0.369 4.715 4.340 0.009 0.000 0.273 313 L C 0.244 177.151 176.870 0.062 0.000 1.144 313 L CA 0.919 55.784 54.840 0.042 0.000 0.863 313 L CB 0.259 42.337 42.059 0.032 0.000 1.140 313 L HN 0.640 nan 8.230 nan 0.000 0.463 314 E N 3.193 123.409 120.200 0.027 0.000 2.299 314 E HA 0.580 4.935 4.350 0.009 0.000 0.265 314 E C -1.418 175.126 176.600 -0.093 0.000 0.911 314 E CA -1.018 55.397 56.400 0.025 0.000 0.789 314 E CB 2.410 32.157 29.700 0.079 0.000 1.246 314 E HN 0.359 nan 8.360 nan 0.000 0.427 315 V N 3.061 122.880 119.914 -0.158 0.000 2.376 315 V HA 0.285 4.410 4.120 0.009 0.000 0.287 315 V C -2.409 173.613 176.094 -0.121 0.000 1.015 315 V CA -2.049 60.092 62.300 -0.266 0.000 0.834 315 V CB 1.108 32.497 31.823 -0.724 0.000 1.001 315 V HN 0.527 nan 8.190 nan 0.000 0.428 316 P HA 0.218 nan 4.420 nan 0.000 0.268 316 P C -0.554 176.751 177.300 0.008 0.000 1.204 316 P CA 0.036 63.107 63.100 -0.048 0.000 0.768 316 P CB 0.554 32.235 31.700 -0.032 0.000 0.842 317 L N 3.744 125.008 121.223 0.068 0.000 2.276 317 L HA 0.427 4.773 4.340 0.009 0.000 0.286 317 L C 1.037 178.073 176.870 0.277 0.000 1.061 317 L CA -0.199 54.753 54.840 0.188 0.000 0.807 317 L CB 0.608 42.843 42.059 0.294 0.000 1.177 317 L HN 0.490 nan 8.230 nan 0.000 0.429 318 E N 1.992 122.326 120.200 0.224 0.000 2.392 318 E HA 0.438 4.793 4.350 0.009 0.000 0.269 318 E C -1.295 175.330 176.600 0.042 0.000 0.924 318 E CA -0.943 55.595 56.400 0.230 0.000 0.784 318 E CB 2.316 32.117 29.700 0.169 0.000 1.292 318 E HN 0.456 nan 8.360 nan 0.000 0.447 319 H N 1.258 120.196 119.070 -0.221 0.000 2.529 319 H HA 0.256 4.817 4.556 0.010 0.000 0.348 319 H C -1.852 173.195 175.328 -0.468 0.000 1.152 319 H CA -2.398 53.356 56.048 -0.490 0.000 1.202 319 H CB 2.079 31.415 29.762 -0.709 0.000 1.562 319 H HN 0.424 nan 8.280 nan 0.000 0.515 320 P HA -0.091 nan 4.420 nan 0.000 0.221 320 P C 0.875 177.993 177.300 -0.302 0.000 1.150 320 P CA 1.504 64.085 63.100 -0.864 0.000 0.800 320 P CB 0.483 31.623 31.700 -0.933 0.000 0.787 321 T N -4.504 110.035 114.554 -0.026 0.000 2.980 321 T HA 0.215 4.570 4.350 0.009 0.000 0.252 321 T C 0.812 175.465 174.700 -0.079 0.000 0.962 321 T CA -0.213 61.877 62.100 -0.016 0.000 0.932 321 T CB -0.533 68.337 68.868 0.003 0.000 1.188 321 T HN -0.074 nan 8.240 nan 0.000 0.500 322 L N 2.780 123.891 121.223 -0.186 0.000 2.312 322 L HA 0.381 4.726 4.340 0.009 0.000 0.287 322 L C 1.258 177.729 176.870 -0.664 0.000 1.091 322 L CA -0.301 54.150 54.840 -0.649 0.000 0.846 322 L CB 0.617 41.934 42.059 -1.237 0.000 1.219 322 L HN 0.241 nan 8.230 nan 0.000 0.439 323 E N 3.580 123.539 120.200 -0.403 0.000 2.204 323 E HA -0.169 4.187 4.350 0.009 0.000 0.194 323 E C 1.491 178.033 176.600 -0.096 0.000 0.989 323 E CA 1.160 57.461 56.400 -0.165 0.000 0.824 323 E CB 0.068 29.753 29.700 -0.025 0.000 0.756 323 E HN 0.806 nan 8.360 nan 0.000 0.477 324 W N -0.088 121.264 121.300 0.087 0.000 2.699 324 W HA -0.022 4.644 4.660 0.010 0.000 0.249 324 W C 1.455 178.034 176.519 0.101 0.000 1.280 324 W CA -0.213 57.174 57.345 0.071 0.000 1.345 324 W CB -0.828 28.652 29.460 0.034 0.000 1.128 324 W HN -0.052 nan 8.180 nan 0.000 0.642 325 F N 2.970 122.750 119.950 -0.283 0.000 2.134 325 F HA -0.063 4.470 4.527 0.009 0.000 0.299 325 F C 2.654 178.493 175.800 0.066 0.000 1.097 325 F CA 2.658 60.588 58.000 -0.117 0.000 1.264 325 F CB -0.607 38.169 39.000 -0.374 0.000 1.001 325 F HN -0.095 nan 8.300 nan 0.000 0.479 326 A N 0.257 123.225 122.820 0.247 0.000 1.978 326 A HA -0.124 4.201 4.320 0.009 0.000 0.220 326 A C 2.343 179.993 177.584 0.109 0.000 1.170 326 A CA 1.627 53.769 52.037 0.175 0.000 0.636 326 A CB -1.513 17.564 19.000 0.128 0.000 0.810 326 A HN 0.454 nan 8.150 nan 0.000 0.448 327 A N -0.917 121.979 122.820 0.126 0.000 2.125 327 A HA 0.039 4.365 4.320 0.009 0.000 0.219 327 A C 1.728 179.354 177.584 0.070 0.000 1.156 327 A CA 1.352 53.452 52.037 0.105 0.000 0.671 327 A CB -0.402 18.682 19.000 0.139 0.000 0.794 327 A HN 0.376 nan 8.150 nan 0.000 0.459 328 L N -0.860 120.381 121.223 0.029 0.000 2.456 328 L HA 0.084 4.429 4.340 0.009 0.000 0.224 328 L C 1.914 178.794 176.870 0.016 0.000 1.148 328 L CA 1.073 55.899 54.840 -0.024 0.000 0.825 328 L CB -1.455 40.490 42.059 -0.191 0.000 0.937 328 L HN 0.632 nan 8.230 nan 0.000 0.450 329 G N -0.207 108.607 108.800 0.024 0.000 2.258 329 G HA2 -0.303 3.662 3.960 0.009 0.000 0.274 329 G HA3 -0.303 3.662 3.960 0.009 0.000 0.274 329 G C 0.399 175.294 174.900 -0.009 0.000 1.021 329 G CA 0.375 45.496 45.100 0.034 0.000 0.798 329 G HN 0.340 nan 8.290 nan 0.000 0.507 330 L N -0.325 120.867 121.223 -0.052 0.000 2.436 330 L HA 0.723 5.069 4.340 0.009 0.000 0.265 330 L C 1.149 177.819 176.870 -0.333 0.000 1.168 330 L CA -0.446 54.289 54.840 -0.175 0.000 0.815 330 L CB 0.764 42.811 42.059 -0.020 0.000 1.109 330 L HN 0.570 nan 8.230 nan 0.000 0.462 331 R N 1.428 121.516 120.500 -0.687 0.000 2.716 331 R HA 0.495 4.841 4.340 0.009 0.000 0.271 331 R C -2.087 174.132 176.300 -0.136 0.000 1.028 331 R CA -0.992 54.877 56.100 -0.386 0.000 0.883 331 R CB 1.804 31.841 30.300 -0.437 0.000 1.250 331 R HN 0.649 nan 8.270 nan 0.000 0.465 332 W N 1.575 122.815 121.300 -0.100 0.000 3.075 332 W HA 0.384 5.049 4.660 0.009 0.000 0.334 332 W C -1.158 175.444 176.519 0.138 0.000 1.243 332 W CA -1.026 56.357 57.345 0.064 0.000 1.170 332 W CB 2.090 31.511 29.460 -0.066 0.000 1.452 332 W HN 0.687 nan 8.180 nan 0.000 0.572 333 Y N 0.819 121.091 120.300 -0.047 0.000 2.307 333 Y HA 0.563 5.118 4.550 0.009 0.000 0.324 333 Y C 0.845 176.993 175.900 0.413 0.000 1.238 333 Y CA -0.002 58.135 58.100 0.063 0.000 1.280 333 Y CB 0.248 38.611 38.460 -0.161 0.000 1.248 333 Y HN 0.372 nan 8.280 nan 0.000 0.508 334 A N 2.164 125.246 122.820 0.436 0.000 1.930 334 A HA -0.025 4.301 4.320 0.009 0.000 0.217 334 A C 0.613 178.553 177.584 0.594 0.000 1.175 334 A CA 0.866 53.195 52.037 0.488 0.000 0.627 334 A CB -0.429 18.712 19.000 0.236 0.000 0.815 334 A HN 0.680 nan 8.150 nan 0.000 0.443 335 L N 1.674 123.216 121.223 0.532 0.000 2.277 335 L HA 0.435 4.780 4.340 0.009 0.000 0.284 335 L C -2.628 174.403 176.870 0.269 0.000 1.028 335 L CA -2.382 52.652 54.840 0.324 0.000 0.835 335 L CB 1.659 43.843 42.059 0.210 0.000 1.215 335 L HN -0.028 nan 8.230 nan 0.000 0.425 336 P HA 0.361 nan 4.420 nan 0.000 0.292 336 P C -1.400 175.816 177.300 -0.141 0.000 1.326 336 P CA -0.323 62.641 63.100 -0.226 0.000 0.787 336 P CB 1.391 32.558 31.700 -0.888 0.000 0.903 337 A N 4.344 127.091 122.820 -0.122 0.000 2.605 337 A HA 0.416 4.741 4.320 0.009 0.000 0.293 337 A C -0.379 176.988 177.584 -0.361 0.000 1.216 337 A CA -0.635 51.262 52.037 -0.232 0.000 0.742 337 A CB 0.710 19.607 19.000 -0.171 0.000 1.170 337 A HN 0.290 nan 8.150 nan 0.000 0.443 338 V N 2.714 122.231 119.914 -0.662 0.000 2.572 338 V HA 0.276 4.402 4.120 0.009 0.000 0.291 338 V C 1.274 176.962 176.094 -0.677 0.000 1.039 338 V CA 1.164 63.027 62.300 -0.728 0.000 1.055 338 V CB 1.186 32.381 31.823 -1.047 0.000 0.969 338 V HN 1.104 nan 8.190 nan 0.000 0.482 339 S N 1.722 117.220 115.700 -0.337 0.000 2.733 339 S HA 0.047 4.522 4.470 0.009 0.000 0.247 339 S C 0.787 175.331 174.600 -0.092 0.000 1.043 339 S CA 0.109 58.194 58.200 -0.191 0.000 1.066 339 S CB -0.365 62.764 63.200 -0.119 0.000 1.045 339 S HN 0.912 nan 8.310 nan 0.000 0.586 340 N N 0.421 119.052 118.700 -0.116 0.000 2.204 340 N HA 0.308 5.054 4.740 0.009 0.000 0.219 340 N C 0.062 175.473 175.510 -0.166 0.000 1.151 340 N CA -0.496 52.478 53.050 -0.126 0.000 0.867 340 N CB 0.124 38.512 38.487 -0.165 0.000 1.043 340 N HN 0.257 nan 8.380 nan 0.000 0.516 341 M N 1.415 120.989 119.600 -0.043 0.000 2.367 341 M HA 0.287 4.772 4.480 0.009 0.000 0.339 341 M C -0.617 175.790 176.300 0.179 0.000 1.177 341 M CA -0.871 54.477 55.300 0.079 0.000 1.068 341 M CB 2.512 35.279 32.600 0.278 0.000 1.602 341 M HN 0.143 nan 8.290 nan 0.000 0.457 342 L N 3.688 125.006 121.223 0.158 0.000 2.290 342 L HA 0.422 4.767 4.340 0.009 0.000 0.284 342 L C -1.071 175.936 176.870 0.227 0.000 1.078 342 L CA -0.668 54.270 54.840 0.164 0.000 0.815 342 L CB 0.806 42.911 42.059 0.077 0.000 1.162 342 L HN 0.617 nan 8.230 nan 0.000 0.435 343 L N 5.547 126.907 121.223 0.227 0.000 2.262 343 L HA 0.422 4.767 4.340 0.009 0.000 0.288 343 L C -0.397 176.524 176.870 0.085 0.000 1.035 343 L CA 0.184 55.064 54.840 0.068 0.000 0.820 343 L CB 0.971 43.052 42.059 0.037 0.000 1.204 343 L HN 0.613 nan 8.230 nan 0.000 0.424 344 E N 6.499 126.674 120.200 -0.041 0.000 2.174 344 E HA 0.384 4.739 4.350 0.009 0.000 0.282 344 E C -1.454 175.084 176.600 -0.102 0.000 0.992 344 E CA -0.402 55.982 56.400 -0.028 0.000 0.803 344 E CB 1.066 30.745 29.700 -0.035 0.000 1.090 344 E HN 0.742 nan 8.360 nan 0.000 0.396 345 I N 2.721 123.237 120.570 -0.090 0.000 2.500 345 I HA 0.250 4.425 4.170 0.009 0.000 0.286 345 I C 0.687 176.632 176.117 -0.286 0.000 1.063 345 I CA -0.678 60.445 61.300 -0.295 0.000 1.062 345 I CB 1.938 39.669 38.000 -0.448 0.000 1.223 345 I HN 0.780 nan 8.210 nan 0.000 0.435 346 G N 4.171 112.866 108.800 -0.175 0.000 2.305 346 G HA2 -0.107 3.858 3.960 0.009 0.000 0.287 346 G HA3 -0.107 3.858 3.960 0.009 0.000 0.287 346 G C 1.038 176.032 174.900 0.157 0.000 1.036 346 G CA 0.736 45.900 45.100 0.106 0.000 0.887 346 G HN 1.556 nan 8.290 nan 0.000 0.505 347 G N -1.842 106.994 108.800 0.061 0.000 2.284 347 G HA2 -0.258 3.707 3.960 0.009 0.000 0.247 347 G HA3 -0.258 3.707 3.960 0.009 0.000 0.247 347 G C 0.605 175.489 174.900 -0.027 0.000 1.012 347 G CA 0.547 45.676 45.100 0.048 0.000 0.618 347 G HN 1.390 nan 8.290 nan 0.000 0.521 348 L N 0.967 122.129 121.223 -0.102 0.000 2.397 348 L HA 0.524 4.870 4.340 0.009 0.000 0.271 348 L C 0.387 177.089 176.870 -0.279 0.000 1.148 348 L CA -0.076 54.592 54.840 -0.287 0.000 0.825 348 L CB 0.794 42.569 42.059 -0.473 0.000 1.117 348 L HN 0.202 nan 8.230 nan 0.000 0.456 349 E N 2.836 122.808 120.200 -0.381 0.000 2.155 349 E HA 0.337 4.692 4.350 0.009 0.000 0.264 349 E C -1.427 174.955 176.600 -0.363 0.000 0.886 349 E CA -0.409 55.851 56.400 -0.233 0.000 0.752 349 E CB 1.399 31.025 29.700 -0.123 0.000 1.133 349 E HN 0.276 nan 8.360 nan 0.000 0.414 350 F N 2.159 122.086 119.950 -0.037 0.000 2.309 350 F HA 0.088 4.622 4.527 0.010 0.000 0.366 350 F C 1.630 177.464 175.800 0.056 0.000 1.104 350 F CA -0.476 57.526 58.000 0.004 0.000 1.179 350 F CB 0.906 39.895 39.000 -0.019 0.000 1.437 350 F HN 0.420 nan 8.300 nan 0.000 0.528 351 S N 1.387 117.185 115.700 0.164 0.000 2.447 351 S HA 0.119 4.594 4.470 0.009 0.000 0.233 351 S C 0.887 175.596 174.600 0.182 0.000 1.006 351 S CA 0.414 58.697 58.200 0.138 0.000 0.957 351 S CB -0.012 63.247 63.200 0.098 0.000 0.773 351 S HN 0.484 nan 8.310 nan 0.000 0.507 352 A N 0.513 123.490 122.820 0.261 0.000 2.363 352 A HA 0.832 5.157 4.320 0.009 0.000 0.296 352 A C -0.171 177.648 177.584 0.393 0.000 1.237 352 A CA -0.206 52.008 52.037 0.294 0.000 0.773 352 A CB 0.948 20.102 19.000 0.258 0.000 1.153 352 A HN 0.990 nan 8.150 nan 0.000 0.473 353 A N 4.318 127.318 122.820 0.301 0.000 3.307 353 A HA 0.636 4.962 4.320 0.009 0.000 0.289 353 A C -3.054 174.667 177.584 0.228 0.000 1.138 353 A CA -0.974 51.206 52.037 0.237 0.000 0.860 353 A CB 0.434 19.567 19.000 0.221 0.000 1.318 353 A HN 0.506 nan 8.150 nan 0.000 0.551 354 P HA 0.451 nan 4.420 nan 0.000 0.271 354 P C -0.767 176.513 177.300 -0.034 0.000 1.216 354 P CA 0.350 63.404 63.100 -0.077 0.000 0.771 354 P CB 0.351 31.960 31.700 -0.153 0.000 0.864 355 F N -0.272 119.590 119.950 -0.147 0.000 2.588 355 F HA 0.778 5.310 4.527 0.008 0.000 0.314 355 F C -0.610 175.093 175.800 -0.161 0.000 1.069 355 F CA -1.173 56.749 58.000 -0.130 0.000 0.931 355 F CB 1.651 40.471 39.000 -0.299 0.000 1.260 355 F HN 0.393 nan 8.300 nan 0.000 0.465 356 S N 0.457 116.236 115.700 0.131 0.000 2.588 356 S HA 0.965 5.441 4.470 0.009 0.000 0.275 356 S C -0.726 173.835 174.600 -0.065 0.000 1.130 356 S CA -0.174 58.043 58.200 0.029 0.000 0.855 356 S CB 1.532 64.842 63.200 0.183 0.000 1.116 356 S HN 1.472 nan 8.310 nan 0.000 0.472 357 G N -0.085 108.638 108.800 -0.128 0.000 3.366 357 G HA2 0.725 4.691 3.960 0.009 0.000 0.179 357 G HA3 0.725 4.691 3.960 0.009 0.000 0.179 357 G C -1.549 173.367 174.900 0.027 0.000 1.143 357 G CA -0.338 44.630 45.100 -0.221 0.000 0.810 357 G HN 1.122 nan 8.290 nan 0.000 0.697 358 W N -1.414 119.894 121.300 0.014 0.000 3.029 358 W HA 0.818 5.483 4.660 0.007 0.000 0.339 358 W C -1.670 174.854 176.519 0.008 0.000 1.198 358 W CA -2.162 55.206 57.345 0.039 0.000 1.148 358 W CB 0.470 29.995 29.460 0.109 0.000 1.451 358 W HN 0.398 nan 8.180 nan 0.000 0.564 359 Y N 2.584 123.077 120.300 0.320 0.000 2.336 359 Y HA 0.258 4.814 4.550 0.010 0.000 0.331 359 Y C 0.949 176.914 175.900 0.107 0.000 1.211 359 Y CA -0.523 57.643 58.100 0.110 0.000 1.346 359 Y CB 1.109 39.541 38.460 -0.047 0.000 1.271 359 Y HN 0.440 nan 8.280 nan 0.000 0.538 360 M N 2.101 121.844 119.600 0.238 0.000 2.233 360 M HA 0.160 4.646 4.480 0.009 0.000 0.355 360 M C 1.122 177.423 176.300 0.001 0.000 1.191 360 M CA -0.126 55.247 55.300 0.122 0.000 1.101 360 M CB 1.031 33.679 32.600 0.079 0.000 1.592 360 M HN 0.849 nan 8.290 nan 0.000 0.461 361 S N 1.077 116.740 115.700 -0.061 0.000 2.399 361 S HA -0.158 4.318 4.470 0.009 0.000 0.231 361 S C 1.512 175.976 174.600 -0.227 0.000 1.022 361 S CA 1.806 59.889 58.200 -0.194 0.000 0.983 361 S CB -1.186 61.938 63.200 -0.127 0.000 0.803 361 S HN 0.930 nan 8.310 nan 0.000 0.480 362 T N 0.167 114.616 114.554 -0.174 0.000 2.915 362 T HA -0.034 4.322 4.350 0.009 0.000 0.269 362 T C 1.566 176.116 174.700 -0.251 0.000 1.071 362 T CA 1.218 63.170 62.100 -0.248 0.000 1.132 362 T CB -0.604 68.086 68.868 -0.297 0.000 0.878 362 T HN 0.577 nan 8.240 nan 0.000 0.479 363 E N 0.956 121.031 120.200 -0.208 0.000 2.085 363 E HA -0.075 4.281 4.350 0.009 0.000 0.194 363 E C 2.083 178.426 176.600 -0.428 0.000 0.994 363 E CA 1.554 57.834 56.400 -0.201 0.000 0.801 363 E CB -0.319 29.399 29.700 0.030 0.000 0.743 363 E HN 0.609 nan 8.360 nan 0.000 0.453 364 I N 0.042 120.223 120.570 -0.649 0.000 2.270 364 I HA -0.060 4.116 4.170 0.009 0.000 0.239 364 I C 2.615 178.382 176.117 -0.584 0.000 1.080 364 I CA 0.956 61.696 61.300 -0.933 0.000 1.383 364 I CB -0.614 36.742 38.000 -1.073 0.000 1.097 364 I HN 0.112 nan 8.210 nan 0.000 0.420 365 G N 0.285 108.846 108.800 -0.398 0.000 2.422 365 G HA2 -0.165 3.801 3.960 0.009 0.000 0.218 365 G HA3 -0.165 3.801 3.960 0.009 0.000 0.218 365 G C 1.620 176.408 174.900 -0.188 0.000 1.146 365 G CA 1.510 46.469 45.100 -0.236 0.000 0.769 365 G HN 0.308 nan 8.290 nan 0.000 0.547 366 T N -0.055 114.365 114.554 -0.223 0.000 2.980 366 T HA 0.102 4.458 4.350 0.009 0.000 0.239 366 T C 2.523 177.115 174.700 -0.179 0.000 1.011 366 T CA 0.257 62.245 62.100 -0.185 0.000 1.171 366 T CB 0.069 68.809 68.868 -0.212 0.000 0.873 366 T HN 0.018 nan 8.240 nan 0.000 0.431 367 R N 1.950 122.324 120.500 -0.210 0.000 2.057 367 R HA 0.157 4.503 4.340 0.009 0.000 0.229 367 R C 2.134 178.325 176.300 -0.181 0.000 1.136 367 R CA 1.023 57.011 56.100 -0.186 0.000 0.952 367 R CB -1.085 29.108 30.300 -0.177 0.000 0.848 367 R HN 0.320 nan 8.270 nan 0.000 0.430 368 N N 0.994 119.536 118.700 -0.263 0.000 2.188 368 N HA -0.067 4.679 4.740 0.009 0.000 0.184 368 N C 1.933 177.391 175.510 -0.087 0.000 1.018 368 N CA 1.008 53.908 53.050 -0.250 0.000 0.858 368 N CB -0.156 37.861 38.487 -0.784 0.000 0.989 368 N HN 0.193 nan 8.380 nan 0.000 0.426 369 L N -0.946 120.180 121.223 -0.162 0.000 2.354 369 L HA 0.106 4.452 4.340 0.009 0.000 0.212 369 L C 1.262 178.167 176.870 0.058 0.000 1.091 369 L CA 0.354 55.191 54.840 -0.005 0.000 0.828 369 L CB 0.231 42.261 42.059 -0.050 0.000 0.973 369 L HN 0.150 nan 8.230 nan 0.000 0.461 370 C N -1.804 117.489 119.300 -0.012 0.000 3.188 370 C HA 0.184 4.649 4.460 0.009 0.000 0.315 370 C C 0.670 175.646 174.990 -0.024 0.000 1.285 370 C CA -0.904 58.114 59.018 0.001 0.000 1.729 370 C CB -0.130 27.597 27.740 -0.021 0.000 2.257 370 C HN 0.285 nan 8.230 nan 0.000 0.645 371 D N 2.661 123.013 120.400 -0.081 0.000 2.525 371 D HA 0.051 4.697 4.640 0.009 0.000 0.235 371 D C -1.487 174.769 176.300 -0.072 0.000 1.137 371 D CA -0.879 53.037 54.000 -0.141 0.000 0.868 371 D CB 0.604 41.155 40.800 -0.414 0.000 1.180 371 D HN 0.151 nan 8.370 nan 0.000 0.465 372 P HA -0.120 nan 4.420 nan 0.000 0.220 372 P C 0.674 178.053 177.300 0.132 0.000 1.148 372 P CA 1.158 64.329 63.100 0.118 0.000 0.803 372 P CB 0.046 31.842 31.700 0.160 0.000 0.782 373 H N -3.032 116.050 119.070 0.021 0.000 2.520 373 H HA 0.357 4.918 4.556 0.009 0.000 0.284 373 H C 0.918 176.255 175.328 0.015 0.000 1.037 373 H CA -0.138 55.920 56.048 0.016 0.000 1.168 373 H CB 0.091 29.864 29.762 0.017 0.000 1.497 373 H HN -0.027 nan 8.280 nan 0.000 0.547 374 R N -0.067 120.326 120.500 -0.178 0.000 2.769 374 R HA 0.188 4.533 4.340 0.009 0.000 0.117 374 R C 1.089 177.350 176.300 -0.065 0.000 1.152 374 R CA -0.676 55.359 56.100 -0.108 0.000 0.887 374 R CB -0.825 29.434 30.300 -0.067 0.000 1.099 374 R HN 0.099 nan 8.270 nan 0.000 0.398 375 Y N 1.589 121.913 120.300 0.039 0.000 2.439 375 Y HA -0.016 4.540 4.550 0.009 0.000 0.292 375 Y C 0.752 176.683 175.900 0.051 0.000 1.130 375 Y CA 1.247 59.388 58.100 0.068 0.000 1.254 375 Y CB -0.166 38.379 38.460 0.142 0.000 1.000 375 Y HN 0.546 nan 8.280 nan 0.000 0.554 376 N N 0.854 119.647 118.700 0.154 0.000 2.725 376 N HA -0.224 4.521 4.740 0.009 0.000 0.251 376 N C 0.550 176.140 175.510 0.133 0.000 1.031 376 N CA 0.379 53.495 53.050 0.109 0.000 0.720 376 N CB -1.057 37.477 38.487 0.079 0.000 0.930 376 N HN 0.627 nan 8.380 nan 0.000 0.543 377 I N -3.372 117.288 120.570 0.151 0.000 3.793 377 I HA 0.016 4.191 4.170 0.009 0.000 0.315 377 I C 1.769 177.978 176.117 0.153 0.000 1.275 377 I CA -0.385 61.002 61.300 0.145 0.000 1.214 377 I CB -0.022 38.066 38.000 0.147 0.000 1.018 377 I HN 0.068 nan 8.210 nan 0.000 0.439 378 L N 1.769 123.093 121.223 0.168 0.000 1.997 378 L HA -0.247 4.098 4.340 0.009 0.000 0.216 378 L C 2.584 179.650 176.870 0.327 0.000 1.074 378 L CA 2.040 57.015 54.840 0.225 0.000 0.763 378 L CB -1.093 41.077 42.059 0.183 0.000 0.890 378 L HN 0.452 nan 8.230 nan 0.000 0.434 379 E N -0.974 119.418 120.200 0.319 0.000 2.051 379 E HA -0.238 4.117 4.350 0.009 0.000 0.192 379 E C 1.798 178.430 176.600 0.053 0.000 0.991 379 E CA 1.356 57.870 56.400 0.190 0.000 0.799 379 E CB 0.046 29.804 29.700 0.097 0.000 0.748 379 E HN 0.508 nan 8.360 nan 0.000 0.449 380 D N -0.043 120.390 120.400 0.055 0.000 2.106 380 D HA -0.167 4.479 4.640 0.009 0.000 0.191 380 D C 2.044 178.336 176.300 -0.014 0.000 0.997 380 D CA 1.081 55.081 54.000 0.001 0.000 0.834 380 D CB -0.334 40.477 40.800 0.018 0.000 0.956 380 D HN 0.097 nan 8.370 nan 0.000 0.448 381 V N 1.280 121.240 119.914 0.076 0.000 2.427 381 V HA -0.196 3.929 4.120 0.009 0.000 0.248 381 V C 2.492 178.658 176.094 0.121 0.000 1.051 381 V CA 1.686 64.074 62.300 0.147 0.000 1.048 381 V CB -0.707 31.288 31.823 0.288 0.000 0.666 381 V HN 0.188 nan 8.190 nan 0.000 0.456 382 A N -0.334 122.574 122.820 0.147 0.000 1.930 382 A HA -0.131 4.194 4.320 0.009 0.000 0.217 382 A C 2.386 179.944 177.584 -0.044 0.000 1.175 382 A CA 1.825 53.940 52.037 0.131 0.000 0.627 382 A CB -0.573 18.601 19.000 0.289 0.000 0.815 382 A HN 0.328 nan 8.150 nan 0.000 0.443 383 V N -0.713 119.129 119.914 -0.120 0.000 2.295 383 V HA -0.330 3.796 4.120 0.009 0.000 0.246 383 V C 2.641 178.578 176.094 -0.262 0.000 1.049 383 V CA 2.119 64.306 62.300 -0.187 0.000 1.024 383 V CB -1.043 30.673 31.823 -0.178 0.000 0.648 383 V HN 0.717 nan 8.190 nan 0.000 0.447 384 C N -0.503 118.564 119.300 -0.388 0.000 2.425 384 C HA -0.159 4.307 4.460 0.009 0.000 0.277 384 C C 2.664 177.221 174.990 -0.722 0.000 1.280 384 C CA 1.021 59.548 59.018 -0.817 0.000 1.744 384 C CB -1.015 25.859 27.740 -1.443 0.000 1.989 384 C HN 0.524 nan 8.230 nan 0.000 0.491 385 M N -0.032 119.400 119.600 -0.279 0.000 2.659 385 M HA 0.008 4.493 4.480 0.009 0.000 0.243 385 M C 0.548 176.841 176.300 -0.012 0.000 1.111 385 M CA 0.940 56.258 55.300 0.031 0.000 1.070 385 M CB -0.459 32.251 32.600 0.184 0.000 1.525 385 M HN 0.293 nan 8.290 nan 0.000 0.517 386 D N 1.203 121.544 120.400 -0.099 0.000 2.723 386 D HA -0.152 4.493 4.640 0.009 0.000 0.236 386 D C -0.862 175.412 176.300 -0.043 0.000 1.138 386 D CA 0.423 54.373 54.000 -0.083 0.000 0.676 386 D CB -0.840 39.919 40.800 -0.067 0.000 1.069 386 D HN 0.301 nan 8.370 nan 0.000 0.430 387 L N -0.176 121.027 121.223 -0.034 0.000 2.439 387 L HA 0.354 4.700 4.340 0.009 0.000 0.259 387 L C 0.954 177.771 176.870 -0.087 0.000 1.129 387 L CA -0.768 54.074 54.840 0.003 0.000 0.803 387 L CB 0.621 42.749 42.059 0.114 0.000 1.161 387 L HN 0.018 nan 8.230 nan 0.000 0.462 388 D N 0.580 120.951 120.400 -0.050 0.000 2.416 388 D HA 0.002 4.648 4.640 0.009 0.000 0.240 388 D C 1.041 177.152 176.300 -0.316 0.000 1.250 388 D CA -0.147 53.782 54.000 -0.118 0.000 0.967 388 D CB 0.738 41.524 40.800 -0.023 0.000 1.059 388 D HN 0.594 nan 8.370 nan 0.000 0.512 389 T N 0.655 114.832 114.554 -0.628 0.000 3.194 389 T HA 0.072 4.427 4.350 0.009 0.000 0.251 389 T C 1.443 175.740 174.700 -0.672 0.000 1.132 389 T CA 0.138 61.416 62.100 -1.371 0.000 1.028 389 T CB 0.017 68.052 68.868 -1.388 0.000 0.976 389 T HN 0.252 nan 8.240 nan 0.000 0.535 390 R N 0.221 120.552 120.500 -0.283 0.000 2.280 390 R HA 0.198 4.544 4.340 0.009 0.000 0.195 390 R C 0.680 177.002 176.300 0.036 0.000 0.935 390 R CA 0.385 56.426 56.100 -0.098 0.000 1.033 390 R CB 0.348 30.601 30.300 -0.078 0.000 0.964 390 R HN 0.331 nan 8.270 nan 0.000 0.489 391 T N -0.836 113.786 114.554 0.113 0.000 2.893 391 T HA 0.113 4.469 4.350 0.009 0.000 0.293 391 T C 1.161 176.051 174.700 0.316 0.000 1.027 391 T CA -0.592 61.613 62.100 0.175 0.000 0.988 391 T CB 1.815 70.746 68.868 0.105 0.000 1.043 391 T HN 0.204 nan 8.240 nan 0.000 0.461 392 T N 0.932 115.618 114.554 0.220 0.000 2.788 392 T HA -0.104 4.252 4.350 0.009 0.000 0.268 392 T C 2.034 176.788 174.700 0.090 0.000 1.044 392 T CA 1.676 63.861 62.100 0.142 0.000 1.139 392 T CB -0.612 68.291 68.868 0.058 0.000 0.867 392 T HN 0.669 nan 8.240 nan 0.000 0.454 393 S N 1.807 117.564 115.700 0.096 0.000 2.607 393 S HA 0.029 4.505 4.470 0.009 0.000 0.224 393 S C 2.034 176.684 174.600 0.082 0.000 0.969 393 S CA 0.535 58.773 58.200 0.064 0.000 0.927 393 S CB -0.754 62.476 63.200 0.049 0.000 0.772 393 S HN 0.727 nan 8.310 nan 0.000 0.533 394 S N 1.762 117.550 115.700 0.147 0.000 2.561 394 S HA 0.196 4.672 4.470 0.009 0.000 0.225 394 S C 0.994 175.677 174.600 0.138 0.000 0.977 394 S CA 0.196 58.491 58.200 0.158 0.000 0.926 394 S CB -1.034 62.299 63.200 0.222 0.000 0.769 394 S HN 0.655 nan 8.310 nan 0.000 0.533 395 L N 0.749 122.015 121.223 0.071 0.000 3.717 395 L HA -0.181 4.164 4.340 0.009 0.000 0.414 395 L C 1.665 178.540 176.870 0.008 0.000 1.228 395 L CA 0.711 55.535 54.840 -0.026 0.000 0.918 395 L CB -2.540 39.516 42.059 -0.006 0.000 1.865 395 L HN 0.732 nan 8.230 nan 0.000 0.922 396 W N 0.006 121.318 121.300 0.019 0.000 2.363 396 W HA -0.153 4.512 4.660 0.009 0.000 0.296 396 W C 1.769 178.306 176.519 0.029 0.000 1.212 396 W CA 1.318 58.677 57.345 0.024 0.000 1.260 396 W CB -0.741 28.730 29.460 0.018 0.000 1.131 396 W HN 0.268 nan 8.180 nan 0.000 0.530 397 K N 1.066 121.056 120.400 -0.683 0.000 2.026 397 K HA -0.173 4.152 4.320 0.009 0.000 0.208 397 K C 1.547 178.010 176.600 -0.228 0.000 1.048 397 K CA 2.430 58.347 56.287 -0.616 0.000 0.929 397 K CB -0.358 31.618 32.500 -0.873 0.000 0.713 397 K HN 0.050 nan 8.250 nan 0.000 0.439 398 D N 0.462 120.751 120.400 -0.186 0.000 2.144 398 D HA -0.118 4.527 4.640 0.009 0.000 0.200 398 D C 1.640 177.930 176.300 -0.016 0.000 0.978 398 D CA 1.181 55.128 54.000 -0.089 0.000 0.833 398 D CB 0.058 40.813 40.800 -0.076 0.000 0.961 398 D HN 0.120 nan 8.370 nan 0.000 0.470 399 K N 0.389 120.805 120.400 0.026 0.000 2.057 399 K HA 0.041 4.366 4.320 0.009 0.000 0.206 399 K C 2.176 178.841 176.600 0.108 0.000 1.050 399 K CA 1.056 57.389 56.287 0.076 0.000 0.935 399 K CB -0.084 32.482 32.500 0.110 0.000 0.715 399 K HN 0.080 nan 8.250 nan 0.000 0.439 400 A N 1.461 124.365 122.820 0.139 0.000 1.898 400 A HA -0.062 4.263 4.320 0.009 0.000 0.216 400 A C 2.365 180.034 177.584 0.142 0.000 1.181 400 A CA 1.673 53.822 52.037 0.187 0.000 0.620 400 A CB -0.676 18.473 19.000 0.249 0.000 0.819 400 A HN 0.313 nan 8.150 nan 0.000 0.442 401 A N -0.447 122.415 122.820 0.069 0.000 1.908 401 A HA -0.039 4.286 4.320 0.009 0.000 0.218 401 A C 2.224 179.820 177.584 0.019 0.000 1.181 401 A CA 1.850 53.902 52.037 0.024 0.000 0.627 401 A CB -0.968 18.008 19.000 -0.041 0.000 0.818 401 A HN 0.384 nan 8.150 nan 0.000 0.445 402 V N 0.328 120.260 119.914 0.029 0.000 2.287 402 V HA -0.231 3.895 4.120 0.009 0.000 0.248 402 V C 2.601 178.728 176.094 0.055 0.000 1.053 402 V CA 2.223 64.545 62.300 0.037 0.000 1.027 402 V CB -0.685 31.168 31.823 0.050 0.000 0.646 402 V HN 0.537 nan 8.190 nan 0.000 0.447 403 E N -0.092 120.167 120.200 0.098 0.000 2.072 403 E HA -0.129 4.226 4.350 0.009 0.000 0.191 403 E C 2.146 178.784 176.600 0.064 0.000 0.985 403 E CA 1.216 57.701 56.400 0.141 0.000 0.801 403 E CB -0.344 29.442 29.700 0.143 0.000 0.750 403 E HN 0.584 nan 8.360 nan 0.000 0.452 404 I N 1.794 122.431 120.570 0.113 0.000 2.163 404 I HA -0.292 3.883 4.170 0.009 0.000 0.243 404 I C 2.185 178.291 176.117 -0.019 0.000 1.085 404 I CA 0.998 62.368 61.300 0.118 0.000 1.347 404 I CB -0.383 37.745 38.000 0.213 0.000 1.044 404 I HN 0.085 nan 8.210 nan 0.000 0.408 405 N N 0.683 119.363 118.700 -0.034 0.000 2.120 405 N HA -0.188 4.558 4.740 0.009 0.000 0.188 405 N C 1.929 177.394 175.510 -0.075 0.000 1.024 405 N CA 1.288 54.294 53.050 -0.073 0.000 0.852 405 N CB -0.196 38.249 38.487 -0.069 0.000 1.003 405 N HN 0.217 nan 8.380 nan 0.000 0.424 406 L N 1.459 122.632 121.223 -0.082 0.000 2.093 406 L HA -0.015 4.330 4.340 0.009 0.000 0.208 406 L C 2.251 178.973 176.870 -0.247 0.000 1.085 406 L CA 1.273 56.024 54.840 -0.147 0.000 0.755 406 L CB -0.644 41.307 42.059 -0.180 0.000 0.904 406 L HN 0.044 nan 8.230 nan 0.000 0.435 407 A N -1.140 121.484 122.820 -0.328 0.000 1.902 407 A HA -0.151 4.175 4.320 0.009 0.000 0.217 407 A C 2.256 179.774 177.584 -0.110 0.000 1.181 407 A CA 1.966 53.774 52.037 -0.381 0.000 0.623 407 A CB -1.076 17.404 19.000 -0.866 0.000 0.818 407 A HN 0.291 nan 8.150 nan 0.000 0.443 408 V N -0.041 119.826 119.914 -0.078 0.000 2.255 408 V HA -0.283 3.843 4.120 0.009 0.000 0.247 408 V C 2.585 178.684 176.094 0.008 0.000 1.051 408 V CA 2.109 64.394 62.300 -0.025 0.000 1.018 408 V CB -0.806 30.916 31.823 -0.169 0.000 0.641 408 V HN 0.575 nan 8.190 nan 0.000 0.445 409 L N -0.502 120.693 121.223 -0.047 0.000 2.012 409 L HA -0.244 4.102 4.340 0.009 0.000 0.210 409 L C 2.612 179.511 176.870 0.048 0.000 1.073 409 L CA 2.280 57.111 54.840 -0.014 0.000 0.748 409 L CB -0.737 41.310 42.059 -0.019 0.000 0.891 409 L HN 0.520 nan 8.230 nan 0.000 0.431 410 H N -0.913 118.115 119.070 -0.069 0.000 2.389 410 H HA -0.093 4.469 4.556 0.010 0.000 0.299 410 H C 2.268 177.586 175.328 -0.017 0.000 1.081 410 H CA 1.747 57.747 56.048 -0.079 0.000 1.345 410 H CB 0.146 29.798 29.762 -0.184 0.000 1.393 410 H HN 0.157 nan 8.280 nan 0.000 0.520 411 S N -0.319 115.342 115.700 -0.065 0.000 2.371 411 S HA -0.065 4.410 4.470 0.009 0.000 0.224 411 S C 1.784 176.363 174.600 -0.035 0.000 1.029 411 S CA 0.986 59.138 58.200 -0.081 0.000 0.978 411 S CB -0.385 62.857 63.200 0.070 0.000 0.833 411 S HN 0.308 nan 8.310 nan 0.000 0.466 412 F N 2.167 122.058 119.950 -0.098 0.000 2.102 412 F HA -0.115 4.417 4.527 0.009 0.000 0.298 412 F C 2.682 178.427 175.800 -0.092 0.000 1.105 412 F CA 1.147 59.111 58.000 -0.061 0.000 1.239 412 F CB -0.752 38.236 39.000 -0.019 0.000 0.991 412 F HN 0.196 nan 8.300 nan 0.000 0.474 413 Q N -0.334 119.509 119.800 0.072 0.000 2.061 413 Q HA -0.237 4.109 4.340 0.009 0.000 0.204 413 Q C 2.271 178.210 176.000 -0.101 0.000 0.984 413 Q CA 1.767 57.554 55.803 -0.025 0.000 0.846 413 Q CB -0.566 28.151 28.738 -0.037 0.000 0.902 413 Q HN 0.373 nan 8.270 nan 0.000 0.421 414 L N 0.292 121.391 121.223 -0.208 0.000 2.012 414 L HA -0.156 4.189 4.340 0.009 0.000 0.210 414 L C 2.015 178.800 176.870 -0.142 0.000 1.073 414 L CA 1.997 56.705 54.840 -0.219 0.000 0.748 414 L CB -0.459 41.385 42.059 -0.360 0.000 0.891 414 L HN 0.153 nan 8.230 nan 0.000 0.431 415 A N -1.312 121.421 122.820 -0.145 0.000 2.235 415 A HA -0.054 4.272 4.320 0.009 0.000 0.208 415 A C 1.075 178.596 177.584 -0.105 0.000 1.172 415 A CA 0.567 52.523 52.037 -0.135 0.000 0.786 415 A CB -0.510 18.373 19.000 -0.195 0.000 0.804 415 A HN 0.522 nan 8.150 nan 0.000 0.479 416 K N -1.401 118.951 120.400 -0.080 0.000 3.150 416 K HA -0.117 4.209 4.320 0.009 0.000 0.267 416 K C -0.810 175.764 176.600 -0.044 0.000 1.028 416 K CA 0.655 56.908 56.287 -0.056 0.000 0.753 416 K CB -2.086 30.380 32.500 -0.057 0.000 1.288 416 K HN 0.230 nan 8.250 nan 0.000 0.473 417 V N 1.106 121.009 119.914 -0.017 0.000 2.417 417 V HA 0.184 4.309 4.120 0.009 0.000 0.291 417 V C 0.762 176.949 176.094 0.156 0.000 1.024 417 V CA -0.785 61.541 62.300 0.044 0.000 0.861 417 V CB 1.938 33.729 31.823 -0.054 0.000 0.985 417 V HN 0.299 nan 8.190 nan 0.000 0.436 418 T N 6.420 121.008 114.554 0.056 0.000 2.905 418 T HA 0.328 4.684 4.350 0.009 0.000 0.299 418 T C -0.247 174.503 174.700 0.085 0.000 1.024 418 T CA 0.989 63.037 62.100 -0.087 0.000 1.151 418 T CB -0.015 68.626 68.868 -0.378 0.000 0.987 418 T HN 0.565 nan 8.240 nan 0.000 0.535 419 I N 2.535 123.102 120.570 -0.005 0.000 3.004 419 I HA 0.653 4.829 4.170 0.009 0.000 0.305 419 I C -1.545 174.597 176.117 0.043 0.000 1.312 419 I CA -0.974 60.360 61.300 0.056 0.000 0.992 419 I CB 2.031 39.978 38.000 -0.088 0.000 1.282 419 I HN 0.437 nan 8.210 nan 0.000 0.449 420 V N 5.123 125.124 119.914 0.145 0.000 2.638 420 V HA 0.461 4.587 4.120 0.009 0.000 0.306 420 V C -1.091 175.057 176.094 0.090 0.000 1.052 420 V CA -0.321 62.063 62.300 0.139 0.000 0.885 420 V CB 2.107 34.097 31.823 0.277 0.000 0.999 420 V HN 0.892 nan 8.190 nan 0.000 0.424 421 D N 4.194 124.625 120.400 0.052 0.000 2.371 421 D HA 0.122 4.767 4.640 0.009 0.000 0.242 421 D C 1.271 177.576 176.300 0.008 0.000 1.218 421 D CA 0.331 54.352 54.000 0.036 0.000 0.945 421 D CB 0.428 41.226 40.800 -0.003 0.000 1.137 421 D HN 0.735 nan 8.370 nan 0.000 0.464 422 H N -0.325 118.672 119.070 -0.121 0.000 2.491 422 H HA -0.108 4.453 4.556 0.009 0.000 0.290 422 H C 1.056 176.254 175.328 -0.216 0.000 1.050 422 H CA 1.237 57.170 56.048 -0.193 0.000 1.309 422 H CB -0.599 28.994 29.762 -0.281 0.000 1.392 422 H HN 0.525 nan 8.280 nan 0.000 0.554 423 H N 1.118 119.978 119.070 -0.350 0.000 2.333 423 H HA 0.141 4.702 4.556 0.009 0.000 0.302 423 H C 2.447 177.749 175.328 -0.044 0.000 1.075 423 H CA 1.341 57.283 56.048 -0.178 0.000 1.348 423 H CB -0.198 29.431 29.762 -0.221 0.000 1.393 423 H HN 0.512 nan 8.280 nan 0.000 0.509 424 A N 1.394 124.260 122.820 0.078 0.000 1.897 424 A HA 0.014 4.339 4.320 0.009 0.000 0.215 424 A C 2.693 180.343 177.584 0.111 0.000 1.181 424 A CA 1.417 53.507 52.037 0.088 0.000 0.620 424 A CB -0.736 18.309 19.000 0.075 0.000 0.821 424 A HN 0.409 nan 8.150 nan 0.000 0.443 425 A N 0.016 122.900 122.820 0.107 0.000 1.883 425 A HA -0.152 4.174 4.320 0.009 0.000 0.217 425 A C 2.477 180.149 177.584 0.148 0.000 1.186 425 A CA 2.769 54.887 52.037 0.133 0.000 0.624 425 A CB -1.461 17.605 19.000 0.109 0.000 0.822 425 A HN 0.747 nan 8.150 nan 0.000 0.444 426 T N -2.755 111.868 114.554 0.114 0.000 2.812 426 T HA -0.079 4.276 4.350 0.009 0.000 0.264 426 T C 1.706 176.525 174.700 0.198 0.000 1.042 426 T CA 1.309 63.499 62.100 0.150 0.000 1.140 426 T CB -0.863 68.058 68.868 0.090 0.000 0.870 426 T HN 0.056 nan 8.240 nan 0.000 0.445 427 V N 2.910 122.916 119.914 0.154 0.000 2.282 427 V HA -0.215 3.910 4.120 0.009 0.000 0.249 427 V C 3.232 179.413 176.094 0.145 0.000 1.057 427 V CA 2.351 64.734 62.300 0.138 0.000 1.032 427 V CB -1.077 30.810 31.823 0.107 0.000 0.645 427 V HN 0.826 nan 8.190 nan 0.000 0.447 428 S N -0.628 115.168 115.700 0.160 0.000 2.406 428 S HA -0.185 4.290 4.470 0.009 0.000 0.228 428 S C 1.934 176.656 174.600 0.204 0.000 1.020 428 S CA 1.377 59.673 58.200 0.160 0.000 0.965 428 S CB -0.675 62.622 63.200 0.161 0.000 0.798 428 S HN 0.531 nan 8.310 nan 0.000 0.488 429 F N 2.038 122.048 119.950 0.100 0.000 2.234 429 F HA 0.132 4.664 4.527 0.009 0.000 0.299 429 F C 2.165 178.056 175.800 0.150 0.000 1.087 429 F CA 1.094 59.167 58.000 0.123 0.000 1.340 429 F CB -0.257 38.792 39.000 0.081 0.000 1.031 429 F HN 0.123 nan 8.300 nan 0.000 0.500 430 M N -0.018 119.651 119.600 0.114 0.000 2.175 430 M HA -0.127 4.358 4.480 0.009 0.000 0.264 430 M C 2.185 178.465 176.300 -0.033 0.000 1.063 430 M CA 1.335 56.651 55.300 0.027 0.000 1.119 430 M CB -1.158 31.504 32.600 0.104 0.000 1.377 430 M HN 0.054 nan 8.290 nan 0.000 0.415 431 K N -0.027 120.383 120.400 0.016 0.000 2.057 431 K HA -0.207 4.119 4.320 0.009 0.000 0.207 431 K C 1.974 178.559 176.600 -0.026 0.000 1.049 431 K CA 1.838 58.131 56.287 0.009 0.000 0.931 431 K CB -0.678 31.851 32.500 0.047 0.000 0.714 431 K HN 0.405 nan 8.250 nan 0.000 0.440 432 H N -0.033 118.956 119.070 -0.134 0.000 2.353 432 H HA -0.007 4.554 4.556 0.009 0.000 0.300 432 H C 1.741 176.910 175.328 -0.267 0.000 1.090 432 H CA 2.192 58.132 56.048 -0.180 0.000 1.327 432 H CB -0.185 29.457 29.762 -0.200 0.000 1.383 432 H HN 0.168 nan 8.280 nan 0.000 0.508 433 L N -0.108 120.818 121.223 -0.494 0.000 2.013 433 L HA -0.210 4.135 4.340 0.009 0.000 0.212 433 L C 2.372 179.084 176.870 -0.264 0.000 1.073 433 L CA 1.852 56.437 54.840 -0.425 0.000 0.753 433 L CB -0.547 41.324 42.059 -0.313 0.000 0.890 433 L HN 0.396 nan 8.230 nan 0.000 0.432 434 D N -0.051 120.243 120.400 -0.177 0.000 2.097 434 D HA -0.193 4.453 4.640 0.009 0.000 0.195 434 D C 1.920 178.147 176.300 -0.120 0.000 0.989 434 D CA 1.274 55.206 54.000 -0.113 0.000 0.827 434 D CB 0.001 40.762 40.800 -0.065 0.000 0.966 434 D HN 0.162 nan 8.370 nan 0.000 0.456 435 N N 0.499 119.116 118.700 -0.138 0.000 2.094 435 N HA -0.143 4.603 4.740 0.009 0.000 0.191 435 N C 1.607 177.036 175.510 -0.135 0.000 1.023 435 N CA 0.957 53.943 53.050 -0.106 0.000 0.857 435 N CB -0.277 38.167 38.487 -0.071 0.000 1.013 435 N HN 0.369 nan 8.380 nan 0.000 0.426 436 E N 0.440 120.485 120.200 -0.258 0.000 2.216 436 E HA -0.119 4.237 4.350 0.009 0.000 0.192 436 E C 1.862 178.372 176.600 -0.151 0.000 0.988 436 E CA 0.390 56.645 56.400 -0.242 0.000 0.834 436 E CB -0.073 29.384 29.700 -0.406 0.000 0.772 436 E HN 0.329 nan 8.360 nan 0.000 0.479 437 Q N 1.627 121.345 119.800 -0.137 0.000 2.061 437 Q HA -0.130 4.215 4.340 0.009 0.000 0.204 437 Q C 1.874 177.833 176.000 -0.069 0.000 0.984 437 Q CA 1.717 57.469 55.803 -0.086 0.000 0.846 437 Q CB 0.016 28.711 28.738 -0.072 0.000 0.902 437 Q HN 0.103 nan 8.270 nan 0.000 0.421 438 K N -0.774 119.588 120.400 -0.064 0.000 2.057 438 K HA -0.058 4.268 4.320 0.009 0.000 0.206 438 K C 2.005 178.580 176.600 -0.042 0.000 1.050 438 K CA 1.155 57.414 56.287 -0.046 0.000 0.935 438 K CB -0.199 32.279 32.500 -0.037 0.000 0.715 438 K HN 0.260 nan 8.250 nan 0.000 0.439 439 A N 1.076 123.870 122.820 -0.042 0.000 1.898 439 A HA -0.044 4.281 4.320 0.009 0.000 0.214 439 A C 1.762 179.325 177.584 -0.035 0.000 1.183 439 A CA 1.047 53.070 52.037 -0.023 0.000 0.622 439 A CB 0.051 19.055 19.000 0.007 0.000 0.824 439 A HN 0.165 nan 8.150 nan 0.000 0.444 440 R N -2.569 117.897 120.500 -0.056 0.000 2.541 440 R HA 0.241 4.587 4.340 0.009 0.000 0.332 440 R C 0.789 177.050 176.300 -0.065 0.000 0.951 440 R CA 0.508 56.575 56.100 -0.056 0.000 1.136 440 R CB 0.670 30.933 30.300 -0.061 0.000 1.449 440 R HN 0.681 nan 8.270 nan 0.000 0.531 441 G N 1.147 109.904 108.800 -0.071 0.000 2.198 441 G HA2 -0.198 3.768 3.960 0.009 0.000 0.257 441 G HA3 -0.198 3.768 3.960 0.009 0.000 0.257 441 G C 0.194 175.060 174.900 -0.057 0.000 1.042 441 G CA 0.252 45.303 45.100 -0.081 0.000 0.791 441 G HN 0.713 nan 8.290 nan 0.000 0.502 442 G N -2.509 106.271 108.800 -0.032 0.000 2.320 442 G HA2 0.559 4.524 3.960 0.009 0.000 0.297 442 G HA3 0.559 4.524 3.960 0.009 0.000 0.297 442 G C -0.892 174.019 174.900 0.018 0.000 1.344 442 G CA 0.322 45.440 45.100 0.029 0.000 0.851 442 G HN 1.921 nan 8.290 nan 0.000 0.567 443 C N 1.967 121.306 119.300 0.066 0.000 2.833 443 C HA 0.694 5.159 4.460 0.009 0.000 0.383 443 C C -2.595 172.375 174.990 -0.034 0.000 1.058 443 C CA -1.126 57.883 59.018 -0.015 0.000 1.259 443 C CB 1.168 28.844 27.740 -0.107 0.000 1.726 443 C HN 0.699 nan 8.230 nan 0.000 0.484 444 P HA 0.435 nan 4.420 nan 0.000 0.271 444 P C -0.640 176.560 177.300 -0.166 0.000 1.226 444 P CA 0.554 63.295 63.100 -0.598 0.000 0.765 444 P CB 1.160 32.234 31.700 -1.042 0.000 0.835 445 A N 2.500 125.289 122.820 -0.053 0.000 2.520 445 A HA 0.456 4.781 4.320 0.009 0.000 0.298 445 A C -1.295 176.343 177.584 0.090 0.000 1.051 445 A CA -0.538 51.556 52.037 0.096 0.000 0.690 445 A CB 1.398 20.580 19.000 0.304 0.000 1.281 445 A HN 0.440 nan 8.150 nan 0.000 0.402 446 D N 1.606 122.049 120.400 0.072 0.000 2.454 446 D HA 0.188 4.834 4.640 0.009 0.000 0.225 446 D C 0.672 177.098 176.300 0.210 0.000 1.081 446 D CA -0.484 53.584 54.000 0.114 0.000 0.864 446 D CB 0.518 41.318 40.800 -0.001 0.000 1.040 446 D HN 0.591 nan 8.370 nan 0.000 0.517 447 W N 4.325 125.663 121.300 0.063 0.000 2.338 447 W HA -0.195 4.470 4.660 0.010 0.000 0.304 447 W C 1.854 178.399 176.519 0.044 0.000 1.212 447 W CA 1.963 59.331 57.345 0.037 0.000 1.264 447 W CB 0.114 29.573 29.460 -0.001 0.000 1.142 447 W HN 0.550 nan 8.180 nan 0.000 0.512 448 A N -1.002 122.100 122.820 0.469 0.000 1.972 448 A HA -0.190 4.136 4.320 0.009 0.000 0.219 448 A C 1.492 179.121 177.584 0.074 0.000 1.169 448 A CA 1.598 53.827 52.037 0.320 0.000 0.635 448 A CB -1.266 17.948 19.000 0.357 0.000 0.810 448 A HN 0.537 nan 8.150 nan 0.000 0.446 449 W N -0.784 120.475 121.300 -0.067 0.000 2.630 449 W HA 0.171 4.837 4.660 0.009 0.000 0.271 449 W C 1.886 178.282 176.519 -0.206 0.000 1.244 449 W CA -0.003 57.276 57.345 -0.111 0.000 1.353 449 W CB -0.058 29.358 29.460 -0.073 0.000 1.080 449 W HN 0.139 nan 8.180 nan 0.000 0.594 450 I N -0.216 120.304 120.570 -0.084 0.000 2.353 450 I HA -0.076 4.099 4.170 0.009 0.000 0.248 450 I C 0.673 176.573 176.117 -0.363 0.000 1.119 450 I CA 0.797 61.912 61.300 -0.309 0.000 1.417 450 I CB -1.458 36.276 38.000 -0.442 0.000 1.078 450 I HN -0.411 nan 8.210 nan 0.000 0.421 451 V N 4.140 123.753 119.914 -0.502 0.000 2.521 451 V HA 0.077 4.203 4.120 0.009 0.000 0.286 451 V C -1.874 174.035 176.094 -0.309 0.000 1.034 451 V CA -0.982 61.015 62.300 -0.505 0.000 1.045 451 V CB 0.250 31.532 31.823 -0.902 0.000 0.974 451 V HN 0.128 nan 8.190 nan 0.000 0.480 452 P HA 0.201 nan 4.420 nan 0.000 0.272 452 P C -1.962 175.212 177.300 -0.210 0.000 1.230 452 P CA -1.448 61.529 63.100 -0.205 0.000 0.788 452 P CB 0.043 31.636 31.700 -0.179 0.000 0.949 453 P HA 0.039 nan 4.420 nan 0.000 0.241 453 P C 0.184 177.369 177.300 -0.191 0.000 1.191 453 P CA 0.942 63.922 63.100 -0.199 0.000 0.771 453 P CB 0.082 31.656 31.700 -0.210 0.000 0.929 454 I N -6.176 114.244 120.570 -0.251 0.000 2.785 454 I HA 0.490 4.666 4.170 0.009 0.000 0.302 454 I C 0.077 176.083 176.117 -0.185 0.000 1.069 454 I CA -1.208 59.960 61.300 -0.220 0.000 1.045 454 I CB 1.959 39.802 38.000 -0.262 0.000 1.236 454 I HN -0.397 nan 8.210 nan 0.000 0.429 455 S N 2.313 117.958 115.700 -0.093 0.000 3.521 455 S HA -0.196 4.279 4.470 0.009 0.000 0.328 455 S C 1.420 175.993 174.600 -0.045 0.000 1.165 455 S CA 0.831 59.016 58.200 -0.024 0.000 0.941 455 S CB -1.684 61.578 63.200 0.104 0.000 0.951 455 S HN 1.276 nan 8.310 nan 0.000 0.539 456 G N 2.232 110.982 108.800 -0.083 0.000 2.681 456 G HA2 -0.369 3.597 3.960 0.009 0.000 0.220 456 G HA3 -0.369 3.597 3.960 0.009 0.000 0.220 456 G C 1.429 176.223 174.900 -0.175 0.000 1.210 456 G CA 1.769 46.835 45.100 -0.057 0.000 0.783 456 G HN 1.368 nan 8.290 nan 0.000 0.609 457 S N -0.200 115.140 115.700 -0.601 0.000 2.607 457 S HA 0.171 4.647 4.470 0.009 0.000 0.224 457 S C 1.916 176.412 174.600 -0.173 0.000 0.969 457 S CA 0.519 58.157 58.200 -0.936 0.000 0.927 457 S CB 0.040 62.373 63.200 -1.445 0.000 0.772 457 S HN 0.062 nan 8.310 nan 0.000 0.533 458 L N 2.561 123.755 121.223 -0.049 0.000 2.478 458 L HA 0.232 4.578 4.340 0.009 0.000 0.223 458 L C 1.413 178.392 176.870 0.183 0.000 1.140 458 L CA 0.703 55.604 54.840 0.101 0.000 0.842 458 L CB -1.241 40.909 42.059 0.151 0.000 0.953 458 L HN 0.602 nan 8.230 nan 0.000 0.452 459 T N -4.031 110.611 114.554 0.147 0.000 2.929 459 T HA 0.363 4.719 4.350 0.009 0.000 0.284 459 T C -1.670 173.169 174.700 0.232 0.000 1.014 459 T CA -1.878 60.326 62.100 0.173 0.000 1.051 459 T CB 1.951 70.871 68.868 0.087 0.000 1.028 459 T HN -0.130 nan 8.240 nan 0.000 0.485 460 P HA -0.054 nan 4.420 nan 0.000 0.223 460 P C 1.768 179.254 177.300 0.310 0.000 1.151 460 P CA 0.824 64.105 63.100 0.302 0.000 0.787 460 P CB -0.350 31.481 31.700 0.217 0.000 0.788 461 V N -3.947 116.097 119.914 0.217 0.000 2.626 461 V HA -0.173 3.953 4.120 0.009 0.000 0.252 461 V C 2.317 178.486 176.094 0.126 0.000 1.067 461 V CA 1.067 63.467 62.300 0.168 0.000 1.081 461 V CB -2.196 29.659 31.823 0.053 0.000 0.686 461 V HN -0.122 nan 8.190 nan 0.000 0.468 462 F N 1.973 121.880 119.950 -0.073 0.000 2.161 462 F HA -0.162 4.371 4.527 0.009 0.000 0.300 462 F C 2.354 178.248 175.800 0.156 0.000 1.089 462 F CA 2.169 60.129 58.000 -0.067 0.000 1.282 462 F CB -0.257 38.575 39.000 -0.280 0.000 1.010 462 F HN 0.306 nan 8.300 nan 0.000 0.485 463 H N -0.973 118.427 119.070 0.550 0.000 2.524 463 H HA 0.155 4.717 4.556 0.009 0.000 0.280 463 H C 0.093 175.675 175.328 0.424 0.000 1.018 463 H CA 0.108 56.441 56.048 0.475 0.000 1.165 463 H CB -0.127 29.895 29.762 0.434 0.000 1.411 463 H HN 0.243 nan 8.280 nan 0.000 0.569 464 Q N 1.934 122.017 119.800 0.471 0.000 2.368 464 Q HA 0.177 4.522 4.340 0.009 0.000 0.263 464 Q C -0.619 175.622 176.000 0.402 0.000 1.009 464 Q CA -0.486 55.548 55.803 0.385 0.000 0.818 464 Q CB 0.821 29.749 28.738 0.317 0.000 1.239 464 Q HN 0.224 nan 8.270 nan 0.000 0.464 465 E N 3.337 123.727 120.200 0.317 0.000 2.415 465 E HA 0.187 4.543 4.350 0.009 0.000 0.262 465 E C -0.465 176.278 176.600 0.238 0.000 1.038 465 E CA 0.513 57.053 56.400 0.232 0.000 0.921 465 E CB 0.714 30.528 29.700 0.190 0.000 0.950 465 E HN 0.593 nan 8.360 nan 0.000 0.438 466 M N 1.564 121.302 119.600 0.231 0.000 2.446 466 M HA 0.348 4.834 4.480 0.009 0.000 0.294 466 M C -1.250 175.163 176.300 0.188 0.000 1.158 466 M CA -0.972 54.471 55.300 0.238 0.000 0.899 466 M CB 2.357 35.151 32.600 0.323 0.000 1.687 466 M HN 0.155 nan 8.290 nan 0.000 0.455 467 V N 1.822 121.856 119.914 0.200 0.000 2.435 467 V HA 0.415 4.540 4.120 0.009 0.000 0.290 467 V C -0.509 175.714 176.094 0.215 0.000 1.030 467 V CA -0.694 61.754 62.300 0.248 0.000 0.881 467 V CB 1.576 33.604 31.823 0.342 0.000 0.983 467 V HN 0.882 nan 8.190 nan 0.000 0.445 468 N N 3.504 122.321 118.700 0.195 0.000 2.392 468 N HA 0.690 5.436 4.740 0.009 0.000 0.283 468 N C -1.685 173.923 175.510 0.164 0.000 1.003 468 N CA -0.417 52.662 53.050 0.047 0.000 0.892 468 N CB 1.713 40.230 38.487 0.049 0.000 1.193 468 N HN 0.743 nan 8.380 nan 0.000 0.487 469 Y N 0.819 121.141 120.300 0.036 0.000 2.677 469 Y HA 0.474 5.030 4.550 0.009 0.000 0.334 469 Y C -1.433 174.476 175.900 0.016 0.000 1.196 469 Y CA -1.158 56.959 58.100 0.027 0.000 1.059 469 Y CB 0.639 39.120 38.460 0.034 0.000 1.315 469 Y HN 0.182 nan 8.280 nan 0.000 0.455 470 I N 3.562 124.240 120.570 0.179 0.000 2.304 470 I HA 0.403 4.579 4.170 0.009 0.000 0.291 470 I C -0.720 175.475 176.117 0.130 0.000 1.018 470 I CA -0.394 60.956 61.300 0.082 0.000 1.260 470 I CB 0.850 38.884 38.000 0.057 0.000 1.390 470 I HN 0.425 nan 8.210 nan 0.000 0.475 471 L N 5.202 126.468 121.223 0.072 0.000 2.334 471 L HA 0.549 4.895 4.340 0.009 0.000 0.273 471 L C 0.045 176.923 176.870 0.014 0.000 1.013 471 L CA -0.517 54.367 54.840 0.073 0.000 0.816 471 L CB 1.991 44.092 42.059 0.070 0.000 1.278 471 L HN 0.511 nan 8.230 nan 0.000 0.431 472 S N 1.785 117.502 115.700 0.028 0.000 2.501 472 S HA 0.638 5.113 4.470 0.009 0.000 0.301 472 S C -2.555 172.064 174.600 0.031 0.000 1.096 472 S CA -1.488 56.717 58.200 0.007 0.000 1.063 472 S CB 1.664 64.887 63.200 0.037 0.000 1.042 472 S HN 0.235 nan 8.310 nan 0.000 0.494 473 P HA 0.365 nan 4.420 nan 0.000 0.268 473 P C -1.355 175.822 177.300 -0.205 0.000 1.208 473 P CA -0.071 62.946 63.100 -0.137 0.000 0.777 473 P CB 0.563 32.133 31.700 -0.216 0.000 0.875 474 A N 1.899 124.571 122.820 -0.248 0.000 2.539 474 A HA 0.707 5.033 4.320 0.009 0.000 0.296 474 A C -1.351 176.027 177.584 -0.343 0.000 1.073 474 A CA -0.494 51.401 52.037 -0.237 0.000 0.700 474 A CB 0.793 19.743 19.000 -0.082 0.000 1.296 474 A HN 0.295 nan 8.150 nan 0.000 0.405 475 F N 0.956 120.871 119.950 -0.058 0.000 2.394 475 F HA 0.679 5.211 4.527 0.008 0.000 0.340 475 F C 0.937 176.747 175.800 0.016 0.000 1.105 475 F CA 0.146 58.130 58.000 -0.026 0.000 1.124 475 F CB 1.296 40.249 39.000 -0.079 0.000 1.145 475 F HN 0.584 nan 8.300 nan 0.000 0.505 476 R N 2.151 122.793 120.500 0.237 0.000 2.686 476 R HA 0.309 4.654 4.340 0.009 0.000 0.283 476 R C -1.474 174.940 176.300 0.190 0.000 0.978 476 R CA -0.947 55.251 56.100 0.162 0.000 0.897 476 R CB 1.486 31.840 30.300 0.091 0.000 1.192 476 R HN 0.616 nan 8.270 nan 0.000 0.457 477 Y N 2.706 123.031 120.300 0.042 0.000 2.480 477 Y HA -0.022 4.534 4.550 0.009 0.000 0.338 477 Y C 0.016 175.920 175.900 0.007 0.000 1.220 477 Y CA 0.908 59.023 58.100 0.024 0.000 1.430 477 Y CB 0.746 39.207 38.460 0.001 0.000 1.311 477 Y HN 0.458 nan 8.280 nan 0.000 0.575 478 Q N 5.516 125.106 119.800 -0.351 0.000 2.397 478 Q HA 0.583 4.928 4.340 0.009 0.000 0.275 478 Q C -2.956 172.852 176.000 -0.321 0.000 1.090 478 Q CA -2.480 53.186 55.803 -0.228 0.000 0.809 478 Q CB 2.172 30.804 28.738 -0.176 0.000 1.362 478 Q HN 0.343 nan 8.270 nan 0.000 0.431 479 P HA 0.041 nan 4.420 nan 0.000 0.271 479 P C -0.716 176.328 177.300 -0.426 0.000 1.216 479 P CA -0.110 62.841 63.100 -0.250 0.000 0.776 479 P CB 0.496 32.082 31.700 -0.191 0.000 0.881 480 D N 4.122 124.162 120.400 -0.601 0.000 2.571 480 D HA -0.050 4.596 4.640 0.009 0.000 0.231 480 D C -1.029 174.653 176.300 -1.029 0.000 1.133 480 D CA -0.384 52.971 54.000 -1.076 0.000 0.862 480 D CB 0.075 39.782 40.800 -1.822 0.000 1.179 480 D HN 0.342 nan 8.370 nan 0.000 0.474 481 P HA 0.008 nan 4.420 nan 0.000 0.236 481 P C 0.193 177.116 177.300 -0.629 0.000 1.177 481 P CA 0.300 62.979 63.100 -0.701 0.000 0.773 481 P CB 0.083 31.384 31.700 -0.666 0.000 0.878 482 W N 0.000 120.873 121.300 -0.711 0.000 2.388 482 W HA 0.000 4.665 4.660 0.009 0.000 0.303 482 W CA 0.000 57.067 57.345 -0.464 0.000 1.226 482 W CB 0.000 29.187 29.460 -0.455 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535