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 3jwy_1_B DATA FIRST_RESID 70 DATA SEQUENCE FPRVKNWELG SITYDTLCAQ SQQDGPCTPR RCLGSLVLPR XXXXXXXXXX DATA SEQUENCE XPAEQLLSQA RDFINQYYSS IKRSGSQAHE ERLQEVEAEV ASTGTYHLRE DATA SEQUENCE SELVFGAKQA WRNAPRCVGR IQWGKLQVFD ARDCSSAQEM FTYICNHIKY DATA SEQUENCE ATNRGNLRSA ITVFPQRAPG RGDFRIWNSQ LVRYAGYRQQ DGSVRGDPAN DATA SEQUENCE VEITELCIQH GWTPGNGRFD VLPLLLQAPD EAPELFVLPP ELVLEVPLEH DATA SEQUENCE PTLEWFAALG LRWYALPAVS NMLLEIGGLE FSAAPFSGWY MSTEIGTRNL DATA SEQUENCE CDPHRYNILE DVAVCMDLDT RTTSSLWKDK AAVEINLAVL HSFQLAKVTI DATA SEQUENCE VDHHAATVSF MKHLDNEQKA RGGCPADWAW IVPPISGSLT PVFHQEMVNY DATA SEQUENCE ILSPAFRYQP DPW 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 70 F HA 0.000 nan 4.527 nan 0.000 0.279 70 F C 0.000 175.877 175.800 0.128 0.000 0.967 70 F CA 0.000 58.027 58.000 0.045 0.000 1.383 70 F CB 0.000 39.022 39.000 0.036 0.000 1.145 71 P HA 0.223 nan 4.420 nan 0.000 0.276 71 P C -0.370 177.046 177.300 0.194 0.000 1.243 71 P CA -0.443 62.775 63.100 0.196 0.000 0.768 71 P CB 1.269 33.045 31.700 0.128 0.000 0.856 72 R N 2.376 122.945 120.500 0.116 0.000 2.491 72 R HA 0.325 4.666 4.340 0.002 0.000 0.283 72 R C -1.116 175.104 176.300 -0.133 0.000 1.072 72 R CA -0.245 55.728 56.100 -0.211 0.000 1.048 72 R CB 0.382 30.594 30.300 -0.147 0.000 0.983 72 R HN 0.293 nan 8.270 nan 0.000 0.450 73 V N 5.298 125.086 119.914 -0.211 0.000 2.447 73 V HA 0.282 4.403 4.120 0.002 0.000 0.292 73 V C -0.479 175.549 176.094 -0.110 0.000 1.021 73 V CA -0.765 61.490 62.300 -0.076 0.000 0.850 73 V CB 1.393 33.205 31.823 -0.019 0.000 1.005 73 V HN 0.758 nan 8.190 nan 0.000 0.426 74 K N 3.873 124.230 120.400 -0.071 0.000 2.164 74 K HA 0.433 4.754 4.320 0.002 0.000 0.258 74 K C -0.358 176.187 176.600 -0.091 0.000 0.951 74 K CA -0.648 55.525 56.287 -0.191 0.000 0.844 74 K CB 1.325 33.573 32.500 -0.420 0.000 1.099 74 K HN 0.697 nan 8.250 nan 0.000 0.435 75 N N 3.750 122.384 118.700 -0.111 0.000 2.434 75 N HA 0.072 4.813 4.740 0.002 0.000 0.272 75 N C -0.272 175.202 175.510 -0.060 0.000 1.040 75 N CA -0.212 52.859 53.050 0.035 0.000 0.956 75 N CB 0.533 39.059 38.487 0.065 0.000 1.108 75 N HN 0.672 nan 8.380 nan 0.000 0.481 76 W N 1.953 123.339 121.300 0.143 0.000 2.863 76 W HA 0.167 4.829 4.660 0.002 0.000 0.258 76 W C 2.086 178.659 176.519 0.090 0.000 1.298 76 W CA -0.174 57.246 57.345 0.125 0.000 1.451 76 W CB 0.275 29.834 29.460 0.164 0.000 1.107 76 W HN 0.681 nan 8.180 nan 0.000 0.641 77 E N 0.439 120.783 120.200 0.239 0.000 2.112 77 E HA -0.124 4.227 4.350 0.002 0.000 0.190 77 E C 1.585 178.209 176.600 0.040 0.000 0.979 77 E CA 1.143 57.581 56.400 0.065 0.000 0.814 77 E CB -0.120 29.576 29.700 -0.006 0.000 0.762 77 E HN 0.274 nan 8.360 nan 0.000 0.460 78 L N -1.459 119.783 121.223 0.032 0.000 2.672 78 L HA 0.369 4.710 4.340 0.002 0.000 0.236 78 L C 1.440 178.283 176.870 -0.044 0.000 1.092 78 L CA 0.336 55.175 54.840 -0.002 0.000 0.887 78 L CB 0.893 42.956 42.059 0.007 0.000 1.168 78 L HN 0.358 nan 8.230 nan 0.000 0.502 79 G N 0.812 109.553 108.800 -0.098 0.000 2.159 79 G HA2 -0.295 3.666 3.960 0.002 0.000 0.256 79 G HA3 -0.295 3.666 3.960 0.002 0.000 0.256 79 G C 0.334 175.130 174.900 -0.174 0.000 0.977 79 G CA 0.399 45.393 45.100 -0.178 0.000 0.652 79 G HN 0.438 nan 8.290 nan 0.000 0.531 80 S N -0.648 114.973 115.700 -0.132 0.000 2.610 80 S HA 0.806 5.277 4.470 0.002 0.000 0.273 80 S C -0.041 174.468 174.600 -0.151 0.000 1.274 80 S CA -0.601 57.532 58.200 -0.112 0.000 1.023 80 S CB 2.347 65.508 63.200 -0.065 0.000 0.962 80 S HN 0.596 nan 8.310 nan 0.000 0.523 81 I N 1.625 122.107 120.570 -0.148 0.000 2.582 81 I HA 0.497 4.668 4.170 0.002 0.000 0.292 81 I C 0.076 176.072 176.117 -0.202 0.000 1.066 81 I CA -0.379 60.795 61.300 -0.211 0.000 1.053 81 I CB 2.664 40.514 38.000 -0.250 0.000 1.241 81 I HN 0.993 nan 8.210 nan 0.000 0.421 82 T N 0.945 115.349 114.554 -0.250 0.000 2.888 82 T HA 0.637 4.988 4.350 0.002 0.000 0.288 82 T C -1.162 173.312 174.700 -0.376 0.000 1.063 82 T CA -0.814 61.167 62.100 -0.199 0.000 1.010 82 T CB 1.532 70.354 68.868 -0.075 0.000 1.214 82 T HN 0.264 nan 8.240 nan 0.000 0.533 83 Y N 0.084 120.375 120.300 -0.014 0.000 2.350 83 Y HA 0.429 4.980 4.550 0.002 0.000 0.338 83 Y C -0.002 175.892 175.900 -0.010 0.000 0.961 83 Y CA -0.961 57.138 58.100 -0.002 0.000 1.100 83 Y CB 1.680 40.121 38.460 -0.032 0.000 1.179 83 Y HN 0.701 nan 8.280 nan 0.000 0.454 84 D N 2.166 122.664 120.400 0.163 0.000 2.339 84 D HA 0.072 4.713 4.640 0.002 0.000 0.241 84 D C 0.702 177.081 176.300 0.131 0.000 1.183 84 D CA 0.205 54.280 54.000 0.126 0.000 0.859 84 D CB 1.346 42.237 40.800 0.152 0.000 1.067 84 D HN 0.805 nan 8.370 nan 0.000 0.484 85 T N 1.120 115.675 114.554 0.002 0.000 2.990 85 T HA -0.053 4.298 4.350 0.002 0.000 0.250 85 T C 1.895 176.615 174.700 0.032 0.000 1.041 85 T CA -0.254 61.788 62.100 -0.097 0.000 1.010 85 T CB 0.074 68.665 68.868 -0.462 0.000 1.003 85 T HN 0.255 nan 8.240 nan 0.000 0.499 86 L N 2.708 123.939 121.223 0.014 0.000 2.079 86 L HA -0.028 4.313 4.340 0.002 0.000 0.210 86 L C 2.704 179.516 176.870 -0.098 0.000 1.081 86 L CA 1.592 56.448 54.840 0.027 0.000 0.752 86 L CB -1.078 41.053 42.059 0.120 0.000 0.896 86 L HN 0.678 nan 8.230 nan 0.000 0.433 87 C N -1.260 117.800 119.300 -0.401 0.000 2.401 87 C HA -0.067 4.394 4.460 0.002 0.000 0.286 87 C C 2.784 177.563 174.990 -0.352 0.000 1.332 87 C CA 0.277 58.727 59.018 -0.947 0.000 1.795 87 C CB -2.321 24.787 27.740 -1.054 0.000 1.922 87 C HN 0.598 nan 8.230 nan 0.000 0.520 88 A N -0.041 122.724 122.820 -0.091 0.000 2.067 88 A HA -0.114 4.207 4.320 0.002 0.000 0.219 88 A C 2.088 179.669 177.584 -0.005 0.000 1.158 88 A CA 1.702 53.733 52.037 -0.009 0.000 0.661 88 A CB -0.549 18.541 19.000 0.150 0.000 0.801 88 A HN 0.641 nan 8.150 nan 0.000 0.452 89 Q N -0.057 119.743 119.800 0.000 0.000 2.482 89 Q HA 0.118 4.459 4.340 0.002 0.000 0.209 89 Q C 0.864 176.891 176.000 0.045 0.000 0.961 89 Q CA 0.318 56.142 55.803 0.034 0.000 0.945 89 Q CB -0.135 28.636 28.738 0.056 0.000 1.012 89 Q HN 0.486 nan 8.270 nan 0.000 0.515 90 S N 0.196 115.910 115.700 0.024 0.000 2.510 90 S HA 0.033 4.504 4.470 0.002 0.000 0.279 90 S C 0.656 175.281 174.600 0.043 0.000 1.284 90 S CA -0.183 58.056 58.200 0.065 0.000 1.059 90 S CB 0.441 63.686 63.200 0.076 0.000 0.901 90 S HN 0.203 nan 8.310 nan 0.000 0.491 91 Q N 2.218 122.050 119.800 0.053 0.000 2.281 91 Q HA 0.237 4.578 4.340 0.002 0.000 0.215 91 Q C -0.134 175.888 176.000 0.036 0.000 0.867 91 Q CA 0.202 56.028 55.803 0.039 0.000 0.940 91 Q CB 0.480 29.243 28.738 0.042 0.000 1.111 91 Q HN 0.601 nan 8.270 nan 0.000 0.513 92 Q N 1.590 121.417 119.800 0.045 0.000 2.333 92 Q HA 0.204 4.545 4.340 0.002 0.000 0.268 92 Q C -1.216 174.811 176.000 0.044 0.000 1.007 92 Q CA -0.292 55.534 55.803 0.039 0.000 0.810 92 Q CB 1.504 30.263 28.738 0.035 0.000 1.264 92 Q HN 0.082 nan 8.270 nan 0.000 0.452 93 D N 1.860 122.280 120.400 0.034 0.000 2.424 93 D HA 0.263 4.904 4.640 0.002 0.000 0.244 93 D C 0.447 176.770 176.300 0.038 0.000 1.134 93 D CA 0.332 54.353 54.000 0.034 0.000 0.881 93 D CB 1.029 41.843 40.800 0.023 0.000 1.191 93 D HN 0.643 nan 8.370 nan 0.000 0.445 94 G N 1.217 110.044 108.800 0.046 0.000 2.531 94 G HA2 0.358 4.319 3.960 0.002 0.000 0.281 94 G HA3 0.358 4.319 3.960 0.002 0.000 0.281 94 G C -1.473 173.447 174.900 0.035 0.000 1.382 94 G CA -0.588 44.538 45.100 0.043 0.000 1.045 94 G HN 0.364 nan 8.290 nan 0.000 0.533 95 P HA 0.212 nan 4.420 nan 0.000 0.257 95 P C 0.141 177.457 177.300 0.026 0.000 1.241 95 P CA -0.137 62.980 63.100 0.028 0.000 0.816 95 P CB 0.159 31.877 31.700 0.030 0.000 1.150 96 C N 0.872 120.190 119.300 0.030 0.000 2.534 96 C HA 0.616 5.077 4.460 0.002 0.000 0.385 96 C C 1.089 176.090 174.990 0.020 0.000 1.264 96 C CA 0.074 59.107 59.018 0.026 0.000 2.342 96 C CB 0.894 28.653 27.740 0.031 0.000 2.564 96 C HN 0.383 nan 8.230 nan 0.000 0.603 97 T N -1.238 113.325 114.554 0.014 0.000 2.864 97 T HA 0.465 4.816 4.350 0.002 0.000 0.289 97 T C -2.340 172.364 174.700 0.007 0.000 1.082 97 T CA -1.168 60.938 62.100 0.009 0.000 1.009 97 T CB 1.195 70.067 68.868 0.006 0.000 1.234 97 T HN 0.288 nan 8.240 nan 0.000 0.526 98 P HA -0.006 nan 4.420 nan 0.000 0.218 98 P C 1.544 178.845 177.300 0.001 0.000 1.148 98 P CA 0.749 63.850 63.100 0.001 0.000 0.822 98 P CB 0.068 31.767 31.700 -0.002 0.000 0.784 99 R N 0.027 120.527 120.500 0.001 0.000 2.092 99 R HA -0.074 4.267 4.340 0.002 0.000 0.231 99 R C 0.581 176.882 176.300 0.001 0.000 1.119 99 R CA 1.003 57.103 56.100 0.000 0.000 0.970 99 R CB 0.102 30.402 30.300 0.001 0.000 0.864 99 R HN 0.071 nan 8.270 nan 0.000 0.440 100 R N 0.059 120.561 120.500 0.003 0.000 2.566 100 R HA 0.156 4.497 4.340 0.002 0.000 0.271 100 R C -1.804 174.500 176.300 0.008 0.000 1.071 100 R CA -0.742 55.361 56.100 0.004 0.000 0.915 100 R CB 0.068 30.371 30.300 0.004 0.000 1.228 100 R HN 0.103 nan 8.270 nan 0.000 0.449 101 C N 3.928 123.232 119.300 0.007 0.000 2.415 101 C HA 0.489 4.950 4.460 0.002 0.000 0.369 101 C C 0.405 175.407 174.990 0.020 0.000 1.279 101 C CA -0.489 58.537 59.018 0.013 0.000 1.886 101 C CB -0.639 27.105 27.740 0.006 0.000 2.468 101 C HN 0.670 nan 8.230 nan 0.000 0.553 102 L N 6.258 127.498 121.223 0.028 0.000 3.066 102 L HA 0.332 4.673 4.340 0.002 0.000 0.265 102 L C 2.016 178.918 176.870 0.053 0.000 1.232 102 L CA 0.694 55.555 54.840 0.036 0.000 1.031 102 L CB -0.288 41.790 42.059 0.031 0.000 1.379 102 L HN 1.039 nan 8.230 nan 0.000 0.563 103 G N -0.450 108.385 108.800 0.057 0.000 2.470 103 G HA2 -0.258 3.703 3.960 0.002 0.000 0.220 103 G HA3 -0.258 3.703 3.960 0.002 0.000 0.220 103 G C 1.502 176.476 174.900 0.123 0.000 1.121 103 G CA 1.126 46.275 45.100 0.082 0.000 0.766 103 G HN 0.518 nan 8.290 nan 0.000 0.553 104 S N -0.166 115.603 115.700 0.115 0.000 2.603 104 S HA 0.280 4.751 4.470 0.002 0.000 0.220 104 S C 0.952 175.650 174.600 0.163 0.000 0.967 104 S CA -0.412 57.880 58.200 0.153 0.000 0.920 104 S CB -0.165 63.099 63.200 0.106 0.000 0.773 104 S HN 0.118 nan 8.310 nan 0.000 0.529 105 L N 2.127 123.424 121.223 0.124 0.000 2.416 105 L HA 0.214 4.555 4.340 0.002 0.000 0.272 105 L C 1.506 178.464 176.870 0.147 0.000 1.161 105 L CA -0.272 54.633 54.840 0.108 0.000 0.845 105 L CB 0.939 43.035 42.059 0.063 0.000 1.119 105 L HN 0.080 nan 8.230 nan 0.000 0.464 106 V N 4.303 124.312 119.914 0.158 0.000 2.379 106 V HA -0.099 4.023 4.120 0.002 0.000 0.245 106 V C 0.885 177.000 176.094 0.035 0.000 1.044 106 V CA 1.249 63.671 62.300 0.204 0.000 1.036 106 V CB -0.121 31.828 31.823 0.210 0.000 0.664 106 V HN 0.508 nan 8.190 nan 0.000 0.453 107 L N -0.152 121.058 121.223 -0.023 0.000 2.342 107 L HA 0.490 4.831 4.340 0.002 0.000 0.271 107 L C -2.499 174.367 176.870 -0.007 0.000 1.008 107 L CA -1.904 52.889 54.840 -0.078 0.000 0.818 107 L CB 1.299 43.263 42.059 -0.157 0.000 1.296 107 L HN 0.046 nan 8.230 nan 0.000 0.427 108 P HA 0.168 nan 4.420 nan 0.000 0.267 108 P C -0.394 176.910 177.300 0.006 0.000 1.205 108 P CA -0.476 62.639 63.100 0.025 0.000 0.765 108 P CB 0.578 32.304 31.700 0.044 0.000 0.828 122 A N 1.879 124.706 122.820 0.012 0.000 1.908 122 A HA -0.203 4.118 4.320 0.002 0.000 0.218 122 A C 1.760 179.351 177.584 0.011 0.000 1.181 122 A CA 1.826 53.871 52.037 0.015 0.000 0.627 122 A CB -0.345 18.662 19.000 0.013 0.000 0.818 122 A HN 0.646 nan 8.150 nan 0.000 0.445 123 E N -0.423 119.782 120.200 0.008 0.000 2.085 123 E HA -0.277 4.074 4.350 0.002 0.000 0.194 123 E C 2.089 178.694 176.600 0.010 0.000 0.994 123 E CA 1.726 58.130 56.400 0.006 0.000 0.801 123 E CB -0.452 29.250 29.700 0.004 0.000 0.743 123 E HN 0.796 nan 8.360 nan 0.000 0.453 124 Q N 1.096 120.904 119.800 0.013 0.000 2.016 124 Q HA -0.111 4.230 4.340 0.002 0.000 0.200 124 Q C 2.189 178.205 176.000 0.027 0.000 0.978 124 Q CA 0.973 56.787 55.803 0.018 0.000 0.833 124 Q CB -0.472 28.275 28.738 0.015 0.000 0.895 124 Q HN 0.266 nan 8.270 nan 0.000 0.427 125 L N -0.152 121.090 121.223 0.031 0.000 2.046 125 L HA -0.097 4.244 4.340 0.002 0.000 0.208 125 L C 2.025 178.921 176.870 0.044 0.000 1.077 125 L CA 1.575 56.447 54.840 0.054 0.000 0.747 125 L CB -0.949 41.151 42.059 0.068 0.000 0.896 125 L HN 0.436 nan 8.230 nan 0.000 0.432 126 L N -0.448 120.782 121.223 0.011 0.000 2.042 126 L HA -0.194 4.147 4.340 0.002 0.000 0.210 126 L C 2.829 179.693 176.870 -0.011 0.000 1.076 126 L CA 2.202 57.026 54.840 -0.026 0.000 0.749 126 L CB -1.080 40.965 42.059 -0.024 0.000 0.893 126 L HN 0.675 nan 8.230 nan 0.000 0.432 127 S N -1.875 113.833 115.700 0.014 0.000 2.387 127 S HA -0.199 4.272 4.470 0.002 0.000 0.226 127 S C 1.851 176.485 174.600 0.057 0.000 1.026 127 S CA 0.911 59.127 58.200 0.028 0.000 0.972 127 S CB -0.475 62.740 63.200 0.025 0.000 0.814 127 S HN 0.624 nan 8.310 nan 0.000 0.477 128 Q N 1.114 120.955 119.800 0.068 0.000 2.084 128 Q HA 0.037 4.378 4.340 0.002 0.000 0.202 128 Q C 2.638 178.736 176.000 0.163 0.000 0.978 128 Q CA 1.479 57.346 55.803 0.107 0.000 0.844 128 Q CB -0.558 28.235 28.738 0.091 0.000 0.898 128 Q HN 0.779 nan 8.270 nan 0.000 0.426 129 A N 1.365 124.257 122.820 0.120 0.000 1.858 129 A HA -0.212 4.109 4.320 0.002 0.000 0.216 129 A C 2.019 179.681 177.584 0.129 0.000 1.190 129 A CA 1.347 53.447 52.037 0.105 0.000 0.617 129 A CB -0.452 18.385 19.000 -0.273 0.000 0.827 129 A HN 0.201 nan 8.150 nan 0.000 0.443 130 R N -0.594 119.939 120.500 0.054 0.000 2.097 130 R HA -0.215 4.126 4.340 0.002 0.000 0.236 130 R C 2.114 178.493 176.300 0.132 0.000 1.135 130 R CA 1.893 58.035 56.100 0.069 0.000 0.934 130 R CB -0.688 29.629 30.300 0.028 0.000 0.846 130 R HN 0.708 nan 8.270 nan 0.000 0.431 131 D N -0.016 120.466 120.400 0.135 0.000 2.149 131 D HA -0.237 4.404 4.640 0.002 0.000 0.194 131 D C 1.669 178.091 176.300 0.204 0.000 1.001 131 D CA 1.390 55.480 54.000 0.151 0.000 0.849 131 D CB -0.126 40.758 40.800 0.141 0.000 0.939 131 D HN 0.207 nan 8.370 nan 0.000 0.449 132 F N 0.502 120.541 119.950 0.148 0.000 2.163 132 F HA -0.014 4.514 4.527 0.002 0.000 0.297 132 F C 1.936 177.887 175.800 0.252 0.000 1.094 132 F CA 0.918 59.041 58.000 0.205 0.000 1.290 132 F CB -0.101 39.022 39.000 0.206 0.000 1.017 132 F HN -0.014 nan 8.300 nan 0.000 0.483 133 I N 0.865 121.475 120.570 0.066 0.000 2.315 133 I HA -0.275 3.896 4.170 0.002 0.000 0.248 133 I C 1.885 178.066 176.117 0.106 0.000 1.117 133 I CA 1.045 62.388 61.300 0.072 0.000 1.404 133 I CB -1.533 36.620 38.000 0.254 0.000 1.071 133 I HN 0.221 nan 8.210 nan 0.000 0.419 134 N N 1.175 119.956 118.700 0.135 0.000 2.104 134 N HA -0.215 4.526 4.740 0.002 0.000 0.190 134 N C 1.845 177.312 175.510 -0.071 0.000 1.024 134 N CA 1.261 54.364 53.050 0.088 0.000 0.853 134 N CB -0.361 38.205 38.487 0.131 0.000 1.008 134 N HN 0.512 nan 8.380 nan 0.000 0.424 135 Q N -0.725 119.034 119.800 -0.068 0.000 2.084 135 Q HA -0.164 4.177 4.340 0.002 0.000 0.202 135 Q C 1.812 177.588 176.000 -0.374 0.000 0.978 135 Q CA 1.222 56.985 55.803 -0.066 0.000 0.844 135 Q CB -0.248 28.582 28.738 0.153 0.000 0.898 135 Q HN 0.487 nan 8.270 nan 0.000 0.426 136 Y N -0.150 119.714 120.300 -0.726 0.000 2.145 136 Y HA -0.278 4.273 4.550 0.002 0.000 0.286 136 Y C 1.601 176.986 175.900 -0.857 0.000 1.145 136 Y CA 1.578 58.981 58.100 -1.162 0.000 1.148 136 Y CB -0.296 37.593 38.460 -0.952 0.000 0.981 136 Y HN 0.073 nan 8.280 nan 0.000 0.507 137 Y N -0.915 118.999 120.300 -0.644 0.000 2.373 137 Y HA -0.136 4.415 4.550 0.002 0.000 0.293 137 Y C 2.988 178.549 175.900 -0.564 0.000 1.129 137 Y CA 1.426 59.127 58.100 -0.664 0.000 1.226 137 Y CB -0.533 37.470 38.460 -0.762 0.000 1.000 137 Y HN 0.227 nan 8.280 nan 0.000 0.549 138 S N -0.515 114.971 115.700 -0.358 0.000 2.368 138 S HA -0.206 4.265 4.470 0.002 0.000 0.224 138 S C 2.410 176.841 174.600 -0.282 0.000 1.029 138 S CA 1.460 59.512 58.200 -0.247 0.000 0.988 138 S CB -0.684 62.424 63.200 -0.153 0.000 0.838 138 S HN 0.560 nan 8.310 nan 0.000 0.462 139 S N 2.223 117.659 115.700 -0.441 0.000 2.383 139 S HA -0.106 4.365 4.470 0.002 0.000 0.229 139 S C 1.742 176.111 174.600 -0.385 0.000 1.030 139 S CA 1.260 59.221 58.200 -0.398 0.000 1.002 139 S CB -1.037 61.761 63.200 -0.670 0.000 0.829 139 S HN 0.836 nan 8.310 nan 0.000 0.467 140 I N -2.768 117.470 120.570 -0.554 0.000 3.810 140 I HA 0.378 4.550 4.170 0.002 0.000 0.322 140 I C -0.065 175.901 176.117 -0.252 0.000 1.288 140 I CA -0.394 60.653 61.300 -0.423 0.000 1.143 140 I CB -0.180 37.468 38.000 -0.587 0.000 1.012 140 I HN -0.066 nan 8.210 nan 0.000 0.423 141 K N 1.418 121.693 120.400 -0.209 0.000 3.160 141 K HA -0.161 4.160 4.320 0.002 0.000 0.280 141 K C 0.086 176.633 176.600 -0.089 0.000 1.154 141 K CA 0.534 56.747 56.287 -0.124 0.000 0.822 141 K CB -1.614 30.832 32.500 -0.089 0.000 1.239 141 K HN 0.546 nan 8.250 nan 0.000 0.489 142 R N -0.025 120.420 120.500 -0.091 0.000 2.652 142 R HA 0.125 4.466 4.340 0.002 0.000 0.372 142 R C 0.008 176.311 176.300 0.005 0.000 1.104 142 R CA -0.247 55.854 56.100 0.002 0.000 1.072 142 R CB 0.683 31.042 30.300 0.099 0.000 1.367 142 R HN 0.038 nan 8.270 nan 0.000 0.577 143 S N 0.161 115.826 115.700 -0.059 0.000 2.509 143 S HA 0.259 4.730 4.470 0.002 0.000 0.287 143 S C 1.237 175.892 174.600 0.091 0.000 1.248 143 S CA 1.302 59.470 58.200 -0.054 0.000 1.089 143 S CB 0.232 63.399 63.200 -0.054 0.000 0.900 143 S HN 0.749 nan 8.310 nan 0.000 0.496 144 G N 3.149 112.146 108.800 0.328 0.000 2.175 144 G HA2 -0.272 3.689 3.960 0.002 0.000 0.244 144 G HA3 -0.272 3.689 3.960 0.002 0.000 0.244 144 G C 0.277 175.205 174.900 0.046 0.000 0.982 144 G CA 0.224 45.416 45.100 0.152 0.000 0.641 144 G HN 1.176 nan 8.290 nan 0.000 0.527 145 S N -0.476 115.256 115.700 0.053 0.000 2.626 145 S HA 0.499 4.970 4.470 0.002 0.000 0.257 145 S C 1.357 175.933 174.600 -0.039 0.000 1.288 145 S CA 0.474 58.678 58.200 0.007 0.000 0.980 145 S CB 0.984 64.201 63.200 0.029 0.000 0.975 145 S HN 0.228 nan 8.310 nan 0.000 0.577 146 Q N 0.362 120.144 119.800 -0.030 0.000 2.050 146 Q HA -0.103 4.238 4.340 0.002 0.000 0.202 146 Q C 2.661 178.625 176.000 -0.059 0.000 0.980 146 Q CA 1.733 57.510 55.803 -0.043 0.000 0.840 146 Q CB -1.070 27.657 28.738 -0.018 0.000 0.898 146 Q HN 0.914 nan 8.270 nan 0.000 0.424 147 A N 0.617 123.425 122.820 -0.019 0.000 1.948 147 A HA -0.258 4.063 4.320 0.002 0.000 0.220 147 A C 1.920 179.362 177.584 -0.236 0.000 1.177 147 A CA 1.907 53.950 52.037 0.011 0.000 0.636 147 A CB -0.990 18.125 19.000 0.191 0.000 0.815 147 A HN 0.555 nan 8.150 nan 0.000 0.449 148 H N -0.799 117.858 119.070 -0.689 0.000 2.299 148 H HA -0.105 4.452 4.556 0.002 0.000 0.302 148 H C 1.983 177.004 175.328 -0.511 0.000 1.078 148 H CA 1.258 56.614 56.048 -1.152 0.000 1.323 148 H CB 0.107 29.366 29.762 -0.838 0.000 1.381 148 H HN 0.467 nan 8.280 nan 0.000 0.498 149 E N 0.816 120.799 120.200 -0.362 0.000 2.051 149 E HA -0.170 4.181 4.350 0.002 0.000 0.192 149 E C 2.102 178.588 176.600 -0.189 0.000 0.991 149 E CA 1.083 57.298 56.400 -0.309 0.000 0.799 149 E CB -0.198 29.379 29.700 -0.204 0.000 0.748 149 E HN 0.676 nan 8.360 nan 0.000 0.449 150 E N 0.349 120.473 120.200 -0.127 0.000 2.204 150 E HA -0.160 4.191 4.350 0.002 0.000 0.194 150 E C 2.119 178.702 176.600 -0.029 0.000 0.989 150 E CA 0.622 56.986 56.400 -0.060 0.000 0.824 150 E CB 0.016 29.701 29.700 -0.025 0.000 0.756 150 E HN -0.065 nan 8.360 nan 0.000 0.477 151 R N 1.019 121.500 120.500 -0.032 0.000 2.073 151 R HA -0.043 4.299 4.340 0.002 0.000 0.229 151 R C 1.979 178.292 176.300 0.023 0.000 1.120 151 R CA 1.039 57.173 56.100 0.056 0.000 0.967 151 R CB -0.455 29.962 30.300 0.194 0.000 0.862 151 R HN 0.129 nan 8.270 nan 0.000 0.436 152 L N 0.329 121.523 121.223 -0.048 0.000 2.079 152 L HA -0.223 4.118 4.340 0.002 0.000 0.210 152 L C 2.508 179.338 176.870 -0.067 0.000 1.081 152 L CA 1.693 56.490 54.840 -0.070 0.000 0.752 152 L CB -0.413 41.556 42.059 -0.151 0.000 0.896 152 L HN 0.352 nan 8.230 nan 0.000 0.433 153 Q N -0.500 119.263 119.800 -0.062 0.000 2.123 153 Q HA -0.189 4.152 4.340 0.002 0.000 0.199 153 Q C 2.119 178.109 176.000 -0.017 0.000 0.966 153 Q CA 1.198 56.975 55.803 -0.043 0.000 0.845 153 Q CB 0.010 28.723 28.738 -0.041 0.000 0.907 153 Q HN 0.528 nan 8.270 nan 0.000 0.439 154 E N -0.061 120.141 120.200 0.003 0.000 2.051 154 E HA -0.182 4.169 4.350 0.002 0.000 0.192 154 E C 2.107 178.727 176.600 0.032 0.000 0.991 154 E CA 1.483 57.904 56.400 0.035 0.000 0.799 154 E CB -0.009 29.731 29.700 0.067 0.000 0.748 154 E HN 0.135 nan 8.360 nan 0.000 0.449 155 V N 1.722 121.631 119.914 -0.008 0.000 2.295 155 V HA -0.262 3.859 4.120 0.002 0.000 0.246 155 V C 2.173 178.201 176.094 -0.110 0.000 1.049 155 V CA 1.833 64.064 62.300 -0.115 0.000 1.024 155 V CB -0.493 31.151 31.823 -0.298 0.000 0.648 155 V HN 0.246 nan 8.190 nan 0.000 0.447 156 E N 0.199 120.351 120.200 -0.080 0.000 2.051 156 E HA -0.223 4.128 4.350 0.002 0.000 0.192 156 E C 2.382 178.971 176.600 -0.018 0.000 0.991 156 E CA 1.391 57.759 56.400 -0.054 0.000 0.799 156 E CB -0.340 29.331 29.700 -0.048 0.000 0.748 156 E HN 0.586 nan 8.360 nan 0.000 0.449 157 A N 1.389 124.207 122.820 -0.003 0.000 1.908 157 A HA -0.276 4.046 4.320 0.002 0.000 0.218 157 A C 2.034 179.640 177.584 0.037 0.000 1.181 157 A CA 1.854 53.900 52.037 0.016 0.000 0.627 157 A CB -0.483 18.529 19.000 0.020 0.000 0.818 157 A HN 0.256 nan 8.150 nan 0.000 0.445 158 E N -0.532 119.703 120.200 0.058 0.000 2.046 158 E HA -0.095 4.256 4.350 0.002 0.000 0.190 158 E C 1.939 178.597 176.600 0.097 0.000 0.982 158 E CA 1.180 57.641 56.400 0.102 0.000 0.800 158 E CB -0.076 29.730 29.700 0.177 0.000 0.756 158 E HN 0.321 nan 8.360 nan 0.000 0.449 159 V N 1.275 121.233 119.914 0.073 0.000 2.295 159 V HA -0.280 3.841 4.120 0.002 0.000 0.246 159 V C 2.424 178.543 176.094 0.041 0.000 1.049 159 V CA 1.857 64.195 62.300 0.063 0.000 1.024 159 V CB -0.796 31.043 31.823 0.025 0.000 0.648 159 V HN 0.422 nan 8.190 nan 0.000 0.447 160 A N -0.628 122.207 122.820 0.025 0.000 1.978 160 A HA -0.204 4.117 4.320 0.002 0.000 0.220 160 A C 2.429 180.028 177.584 0.026 0.000 1.170 160 A CA 2.396 54.445 52.037 0.019 0.000 0.636 160 A CB -0.465 18.541 19.000 0.010 0.000 0.810 160 A HN 0.534 nan 8.150 nan 0.000 0.448 161 S N -1.550 114.171 115.700 0.035 0.000 2.441 161 S HA -0.024 4.447 4.470 0.002 0.000 0.224 161 S C 1.907 176.533 174.600 0.043 0.000 1.043 161 S CA 1.389 59.611 58.200 0.037 0.000 0.948 161 S CB 0.014 63.238 63.200 0.040 0.000 0.810 161 S HN 0.880 nan 8.310 nan 0.000 0.504 162 T N -2.402 112.185 114.554 0.056 0.000 3.003 162 T HA 0.439 4.790 4.350 0.002 0.000 0.261 162 T C 1.437 176.168 174.700 0.051 0.000 1.003 162 T CA 0.840 62.976 62.100 0.061 0.000 0.917 162 T CB 0.454 69.376 68.868 0.090 0.000 1.084 162 T HN 0.484 nan 8.240 nan 0.000 0.522 163 G N 0.355 109.183 108.800 0.047 0.000 2.168 163 G HA2 -0.209 3.752 3.960 0.002 0.000 0.263 163 G HA3 -0.209 3.752 3.960 0.002 0.000 0.263 163 G C 0.192 175.119 174.900 0.046 0.000 0.977 163 G CA 0.679 45.802 45.100 0.039 0.000 0.659 163 G HN 1.034 nan 8.290 nan 0.000 0.533 164 T N -1.709 112.885 114.554 0.068 0.000 2.665 164 T HA 0.680 5.031 4.350 0.002 0.000 0.303 164 T C -1.211 173.582 174.700 0.155 0.000 1.334 164 T CA 0.414 62.553 62.100 0.064 0.000 1.011 164 T CB 1.428 70.254 68.868 -0.071 0.000 1.573 164 T HN 1.562 nan 8.240 nan 0.000 0.492 165 Y N -0.664 119.540 120.300 -0.160 0.000 2.840 165 Y HA 0.849 5.400 4.550 0.002 0.000 0.324 165 Y C -1.676 174.010 175.900 -0.356 0.000 1.378 165 Y CA -1.132 56.911 58.100 -0.094 0.000 1.077 165 Y CB 0.768 39.233 38.460 0.009 0.000 1.361 165 Y HN 0.802 nan 8.280 nan 0.000 0.459 166 H N 0.227 119.270 119.070 -0.044 0.000 2.806 166 H HA 0.645 5.202 4.556 0.002 0.000 0.367 166 H C -1.221 174.117 175.328 0.017 0.000 1.136 166 H CA -0.780 55.197 56.048 -0.118 0.000 1.178 166 H CB 2.063 31.820 29.762 -0.007 0.000 1.718 166 H HN 0.731 nan 8.280 nan 0.000 0.540 167 L N 2.713 123.987 121.223 0.085 0.000 2.371 167 L HA 0.408 4.749 4.340 0.002 0.000 0.272 167 L C 0.341 177.277 176.870 0.110 0.000 1.124 167 L CA -0.940 53.980 54.840 0.134 0.000 0.816 167 L CB 0.434 42.547 42.059 0.089 0.000 1.129 167 L HN 0.400 nan 8.230 nan 0.000 0.448 168 R N 1.542 122.088 120.500 0.078 0.000 2.582 168 R HA 0.039 4.380 4.340 0.002 0.000 0.271 168 R C 0.927 177.217 176.300 -0.017 0.000 1.078 168 R CA -0.253 55.860 56.100 0.022 0.000 1.127 168 R CB 0.413 30.709 30.300 -0.007 0.000 1.038 168 R HN 0.662 nan 8.270 nan 0.000 0.500 169 E N 1.291 121.480 120.200 -0.017 0.000 2.097 169 E HA -0.241 4.110 4.350 0.002 0.000 0.196 169 E C 1.315 177.895 176.600 -0.034 0.000 1.000 169 E CA 2.116 58.497 56.400 -0.032 0.000 0.804 169 E CB 0.198 29.884 29.700 -0.025 0.000 0.740 169 E HN 0.673 nan 8.360 nan 0.000 0.454 170 S N 0.191 115.868 115.700 -0.038 0.000 2.382 170 S HA -0.212 4.259 4.470 0.002 0.000 0.228 170 S C 1.779 176.360 174.600 -0.032 0.000 1.027 170 S CA 1.381 59.578 58.200 -0.004 0.000 0.991 170 S CB -0.365 62.854 63.200 0.033 0.000 0.823 170 S HN 0.349 nan 8.310 nan 0.000 0.469 171 E N 1.067 121.115 120.200 -0.253 0.000 2.077 171 E HA -0.065 4.286 4.350 0.002 0.000 0.193 171 E C 2.084 178.796 176.600 0.187 0.000 0.989 171 E CA 1.161 57.429 56.400 -0.220 0.000 0.800 171 E CB -0.374 29.205 29.700 -0.203 0.000 0.746 171 E HN 0.468 nan 8.360 nan 0.000 0.452 172 L N 0.859 122.108 121.223 0.044 0.000 2.042 172 L HA -0.174 4.167 4.340 0.002 0.000 0.210 172 L C 2.193 179.048 176.870 -0.025 0.000 1.076 172 L CA 1.345 56.153 54.840 -0.053 0.000 0.749 172 L CB -0.221 41.741 42.059 -0.161 0.000 0.893 172 L HN -0.052 nan 8.230 nan 0.000 0.432 173 V N -0.508 119.423 119.914 0.029 0.000 2.295 173 V HA -0.307 3.815 4.120 0.002 0.000 0.246 173 V C 2.313 178.502 176.094 0.159 0.000 1.049 173 V CA 2.124 64.455 62.300 0.052 0.000 1.024 173 V CB -0.923 30.929 31.823 0.049 0.000 0.648 173 V HN 0.582 nan 8.190 nan 0.000 0.447 174 F N 2.057 122.092 119.950 0.141 0.000 2.126 174 F HA -0.074 4.454 4.527 0.002 0.000 0.299 174 F C 2.155 178.098 175.800 0.238 0.000 1.096 174 F CA 1.720 59.856 58.000 0.227 0.000 1.255 174 F CB -0.923 38.292 39.000 0.357 0.000 0.997 174 F HN 0.128 nan 8.300 nan 0.000 0.479 175 G N -0.268 108.629 108.800 0.162 0.000 2.418 175 G HA2 -0.212 3.749 3.960 0.002 0.000 0.217 175 G HA3 -0.212 3.749 3.960 0.002 0.000 0.217 175 G C 1.840 176.626 174.900 -0.190 0.000 1.158 175 G CA 0.907 46.002 45.100 -0.008 0.000 0.771 175 G HN 0.641 nan 8.290 nan 0.000 0.545 176 A N 1.026 123.757 122.820 -0.147 0.000 1.877 176 A HA -0.036 4.285 4.320 0.002 0.000 0.216 176 A C 2.312 179.903 177.584 0.012 0.000 1.186 176 A CA 2.062 54.022 52.037 -0.128 0.000 0.620 176 A CB -0.414 18.540 19.000 -0.077 0.000 0.822 176 A HN 0.381 nan 8.150 nan 0.000 0.443 177 K N -1.100 119.349 120.400 0.082 0.000 2.097 177 K HA -0.189 4.132 4.320 0.002 0.000 0.206 177 K C 2.345 179.031 176.600 0.143 0.000 1.049 177 K CA 1.570 58.014 56.287 0.262 0.000 0.933 177 K CB -0.135 32.558 32.500 0.322 0.000 0.717 177 K HN 0.377 nan 8.250 nan 0.000 0.442 178 Q N 0.533 120.238 119.800 -0.158 0.000 2.079 178 Q HA -0.041 4.300 4.340 0.002 0.000 0.200 178 Q C 1.951 177.823 176.000 -0.214 0.000 0.974 178 Q CA 1.778 57.386 55.803 -0.326 0.000 0.840 178 Q CB -0.316 28.097 28.738 -0.542 0.000 0.898 178 Q HN 0.347 nan 8.270 nan 0.000 0.430 179 A N -0.710 121.987 122.820 -0.204 0.000 1.933 179 A HA -0.188 4.133 4.320 0.002 0.000 0.218 179 A C 1.830 179.459 177.584 0.074 0.000 1.175 179 A CA 1.489 53.370 52.037 -0.260 0.000 0.628 179 A CB -1.091 17.437 19.000 -0.786 0.000 0.814 179 A HN 0.651 nan 8.150 nan 0.000 0.444 180 W N 0.893 122.207 121.300 0.023 0.000 2.378 180 W HA -0.116 4.545 4.660 0.002 0.000 0.313 180 W C 2.337 178.829 176.519 -0.044 0.000 1.197 180 W CA 1.493 58.879 57.345 0.067 0.000 1.304 180 W CB -0.777 28.723 29.460 0.067 0.000 1.148 180 W HN 0.356 nan 8.180 nan 0.000 0.494 181 R N 0.329 120.771 120.500 -0.097 0.000 2.133 181 R HA -0.217 4.124 4.340 0.002 0.000 0.247 181 R C 1.518 177.662 176.300 -0.260 0.000 1.151 181 R CA 1.921 57.742 56.100 -0.465 0.000 0.971 181 R CB -0.613 29.100 30.300 -0.979 0.000 0.866 181 R HN 0.134 nan 8.270 nan 0.000 0.447 182 N N 0.003 118.610 118.700 -0.155 0.000 2.412 182 N HA 0.031 4.772 4.740 0.002 0.000 0.184 182 N C -0.465 175.007 175.510 -0.064 0.000 1.101 182 N CA 0.597 53.575 53.050 -0.119 0.000 0.881 182 N CB 0.586 39.005 38.487 -0.113 0.000 0.969 182 N HN 0.170 nan 8.380 nan 0.000 0.459 183 A N 1.869 124.697 122.820 0.013 0.000 2.410 183 A HA 0.302 4.623 4.320 0.002 0.000 0.292 183 A C -1.373 176.203 177.584 -0.012 0.000 1.232 183 A CA -1.008 51.044 52.037 0.024 0.000 0.893 183 A CB 0.462 19.523 19.000 0.102 0.000 1.131 183 A HN -0.017 nan 8.150 nan 0.000 0.530 184 P HA -0.071 nan 4.420 nan 0.000 0.223 184 P C 1.049 178.317 177.300 -0.054 0.000 1.151 184 P CA 0.979 64.038 63.100 -0.068 0.000 0.787 184 P CB 0.182 31.807 31.700 -0.126 0.000 0.788 185 R N -1.915 118.522 120.500 -0.106 0.000 2.310 185 R HA 0.133 4.474 4.340 0.002 0.000 0.202 185 R C 0.277 176.585 176.300 0.013 0.000 0.933 185 R CA -0.086 55.969 56.100 -0.074 0.000 1.054 185 R CB -0.499 29.602 30.300 -0.331 0.000 0.985 185 R HN 0.179 nan 8.270 nan 0.000 0.489 186 C N 0.420 119.720 119.300 -0.000 0.000 2.285 186 C HA 0.244 4.705 4.460 0.002 0.000 0.335 186 C C 1.833 176.785 174.990 -0.062 0.000 1.267 186 C CA -0.693 58.346 59.018 0.035 0.000 1.762 186 C CB 0.671 28.506 27.740 0.157 0.000 2.365 186 C HN 0.285 nan 8.230 nan 0.000 0.527 187 V N 5.921 125.754 119.914 -0.135 0.000 3.406 187 V HA 0.221 4.342 4.120 0.002 0.000 0.263 187 V C 1.804 177.905 176.094 0.011 0.000 1.172 187 V CA 2.029 64.135 62.300 -0.323 0.000 1.140 187 V CB -0.049 31.594 31.823 -0.300 0.000 0.784 187 V HN 1.072 nan 8.190 nan 0.000 0.467 188 G N -0.650 108.199 108.800 0.082 0.000 3.314 188 G HA2 0.029 3.990 3.960 0.002 0.000 0.238 188 G HA3 0.029 3.990 3.960 0.002 0.000 0.238 188 G C 1.276 176.216 174.900 0.066 0.000 1.184 188 G CA -0.300 44.870 45.100 0.117 0.000 0.806 188 G HN 0.426 nan 8.290 nan 0.000 0.536 189 R N -0.350 120.106 120.500 -0.074 0.000 2.285 189 R HA 0.115 4.456 4.340 0.002 0.000 0.213 189 R C 2.049 177.940 176.300 -0.680 0.000 1.068 189 R CA 0.121 55.895 56.100 -0.544 0.000 1.004 189 R CB -0.152 29.804 30.300 -0.575 0.000 0.873 189 R HN 0.451 nan 8.270 nan 0.000 0.467 190 I N 0.991 121.337 120.570 -0.373 0.000 2.530 190 I HA -0.265 3.906 4.170 0.002 0.000 0.257 190 I C 1.453 177.491 176.117 -0.132 0.000 1.179 190 I CA 1.347 62.591 61.300 -0.094 0.000 1.440 190 I CB 0.168 38.206 38.000 0.063 0.000 1.087 190 I HN 0.138 nan 8.210 nan 0.000 0.440 191 Q N 0.397 120.059 119.800 -0.230 0.000 2.403 191 Q HA -0.100 4.241 4.340 0.002 0.000 0.203 191 Q C 1.569 177.179 176.000 -0.651 0.000 0.932 191 Q CA 0.426 56.087 55.803 -0.238 0.000 0.945 191 Q CB -0.243 28.517 28.738 0.037 0.000 1.045 191 Q HN 0.806 nan 8.270 nan 0.000 0.511 192 W N -0.357 120.321 121.300 -1.038 0.000 2.350 192 W HA -0.070 4.591 4.660 0.002 0.000 0.289 192 W C 1.129 177.373 176.519 -0.458 0.000 1.215 192 W CA 1.126 57.681 57.345 -1.317 0.000 1.236 192 W CB -1.105 27.779 29.460 -0.961 0.000 1.130 192 W HN 0.086 nan 8.180 nan 0.000 0.541 193 G N 1.099 109.273 108.800 -1.044 0.000 2.813 193 G HA2 -0.107 3.854 3.960 0.002 0.000 0.209 193 G HA3 -0.107 3.854 3.960 0.002 0.000 0.209 193 G C 0.614 175.332 174.900 -0.303 0.000 1.150 193 G CA -0.223 44.370 45.100 -0.847 0.000 0.785 193 G HN 0.190 nan 8.290 nan 0.000 0.535 194 K N 0.326 120.640 120.400 -0.144 0.000 2.419 194 K HA 0.535 4.856 4.320 0.002 0.000 0.244 194 K C -1.763 174.964 176.600 0.211 0.000 1.045 194 K CA -0.668 55.638 56.287 0.032 0.000 1.004 194 K CB 0.560 33.096 32.500 0.060 0.000 1.376 194 K HN 0.073 nan 8.250 nan 0.000 0.460 195 L N 3.389 124.704 121.223 0.155 0.000 2.596 195 L HA 0.237 4.578 4.340 0.002 0.000 0.265 195 L C -1.405 175.466 176.870 0.002 0.000 0.962 195 L CA -0.375 54.563 54.840 0.164 0.000 0.891 195 L CB 1.849 44.081 42.059 0.287 0.000 1.248 195 L HN 0.452 nan 8.230 nan 0.000 0.410 196 Q N 3.082 122.834 119.800 -0.079 0.000 2.296 196 Q HA 0.502 4.843 4.340 0.002 0.000 0.263 196 Q C -1.431 174.262 176.000 -0.511 0.000 1.026 196 Q CA 0.118 55.702 55.803 -0.365 0.000 0.912 196 Q CB 1.075 29.495 28.738 -0.529 0.000 1.198 196 Q HN 0.515 nan 8.270 nan 0.000 0.407 197 V N 6.474 126.082 119.914 -0.510 0.000 2.347 197 V HA 0.386 4.507 4.120 0.002 0.000 0.280 197 V C -0.682 175.089 176.094 -0.538 0.000 1.021 197 V CA -0.535 61.531 62.300 -0.391 0.000 0.847 197 V CB 0.327 32.026 31.823 -0.205 0.000 0.990 197 V HN 0.632 nan 8.190 nan 0.000 0.444 198 F N 2.706 122.546 119.950 -0.185 0.000 2.405 198 F HA 0.375 4.903 4.527 0.002 0.000 0.355 198 F C 0.508 176.165 175.800 -0.239 0.000 1.121 198 F CA -0.890 56.998 58.000 -0.186 0.000 1.112 198 F CB 1.038 39.943 39.000 -0.158 0.000 1.126 198 F HN 0.422 nan 8.300 nan 0.000 0.481 199 D N 3.161 123.536 120.400 -0.040 0.000 2.352 199 D HA 0.374 5.015 4.640 0.002 0.000 0.245 199 D C 0.126 176.287 176.300 -0.232 0.000 1.224 199 D CA 0.064 53.978 54.000 -0.143 0.000 0.879 199 D CB 1.159 41.909 40.800 -0.084 0.000 1.057 199 D HN 0.616 nan 8.370 nan 0.000 0.491 200 A N 4.550 127.063 122.820 -0.511 0.000 2.637 200 A HA 0.164 4.485 4.320 0.002 0.000 0.293 200 A C 1.609 178.883 177.584 -0.516 0.000 1.216 200 A CA -0.388 51.089 52.037 -0.933 0.000 0.956 200 A CB 0.041 17.971 19.000 -1.782 0.000 1.174 200 A HN 0.555 nan 8.150 nan 0.000 0.525 201 R N 1.061 121.403 120.500 -0.263 0.000 2.285 201 R HA -0.061 4.280 4.340 0.002 0.000 0.213 201 R C -0.084 176.165 176.300 -0.085 0.000 1.068 201 R CA 1.091 57.111 56.100 -0.132 0.000 1.004 201 R CB -0.004 30.282 30.300 -0.024 0.000 0.873 201 R HN 0.632 nan 8.270 nan 0.000 0.467 202 D N 0.022 120.392 120.400 -0.050 0.000 3.057 202 D HA 0.008 4.649 4.640 0.002 0.000 0.246 202 D C -0.744 175.618 176.300 0.102 0.000 1.238 202 D CA -0.278 53.745 54.000 0.038 0.000 0.949 202 D CB -0.172 40.672 40.800 0.074 0.000 1.086 202 D HN -0.039 nan 8.370 nan 0.000 0.487 203 C N 1.305 120.630 119.300 0.041 0.000 2.369 203 C HA 0.557 5.018 4.460 0.002 0.000 0.322 203 C C 1.155 176.255 174.990 0.183 0.000 1.258 203 C CA -0.210 58.892 59.018 0.141 0.000 1.487 203 C CB 0.780 28.578 27.740 0.097 0.000 2.165 203 C HN 0.531 nan 8.230 nan 0.000 0.483 204 S N 2.379 118.240 115.700 0.268 0.000 2.666 204 S HA 0.327 4.798 4.470 0.002 0.000 0.239 204 S C 0.060 174.832 174.600 0.288 0.000 1.031 204 S CA 0.202 58.593 58.200 0.318 0.000 1.015 204 S CB -0.139 63.181 63.200 0.201 0.000 0.981 204 S HN 1.257 nan 8.310 nan 0.000 0.547 205 S N -0.441 115.428 115.700 0.282 0.000 2.570 205 S HA 0.806 5.277 4.470 0.002 0.000 0.270 205 S C 0.825 175.529 174.600 0.174 0.000 1.149 205 S CA -0.322 57.992 58.200 0.189 0.000 0.837 205 S CB 1.072 64.356 63.200 0.140 0.000 1.124 205 S HN 0.474 nan 8.310 nan 0.000 0.465 206 A N 1.194 124.089 122.820 0.125 0.000 1.940 206 A HA -0.104 4.217 4.320 0.002 0.000 0.219 206 A C 2.121 179.690 177.584 -0.024 0.000 1.176 206 A CA 1.711 53.805 52.037 0.096 0.000 0.631 206 A CB -0.975 18.141 19.000 0.194 0.000 0.814 206 A HN 0.800 nan 8.150 nan 0.000 0.446 207 Q N -0.055 119.803 119.800 0.096 0.000 2.061 207 Q HA -0.220 4.121 4.340 0.002 0.000 0.204 207 Q C 1.883 177.873 176.000 -0.018 0.000 0.984 207 Q CA 2.198 58.007 55.803 0.010 0.000 0.846 207 Q CB -0.283 28.556 28.738 0.168 0.000 0.902 207 Q HN 0.827 nan 8.270 nan 0.000 0.421 208 E N -0.452 119.795 120.200 0.077 0.000 2.106 208 E HA -0.134 4.217 4.350 0.002 0.000 0.192 208 E C 2.168 178.913 176.600 0.242 0.000 0.984 208 E CA 0.897 57.380 56.400 0.138 0.000 0.806 208 E CB -0.084 29.747 29.700 0.218 0.000 0.750 208 E HN 0.357 nan 8.360 nan 0.000 0.458 209 M N -0.068 119.623 119.600 0.151 0.000 2.108 209 M HA -0.186 4.295 4.480 0.002 0.000 0.261 209 M C 2.170 178.518 176.300 0.080 0.000 1.066 209 M CA 1.356 56.687 55.300 0.052 0.000 1.107 209 M CB -0.327 32.080 32.600 -0.322 0.000 1.356 209 M HN 0.136 nan 8.290 nan 0.000 0.406 210 F N 1.244 121.003 119.950 -0.320 0.000 2.102 210 F HA -0.201 4.327 4.527 0.002 0.000 0.298 210 F C 2.349 178.039 175.800 -0.183 0.000 1.105 210 F CA 1.962 59.715 58.000 -0.412 0.000 1.239 210 F CB -0.849 37.562 39.000 -0.981 0.000 0.991 210 F HN 0.045 nan 8.300 nan 0.000 0.474 211 T N -0.249 114.156 114.554 -0.248 0.000 2.665 211 T HA -0.272 4.079 4.350 0.002 0.000 0.268 211 T C 1.740 176.276 174.700 -0.273 0.000 1.035 211 T CA 2.116 64.023 62.100 -0.323 0.000 1.151 211 T CB -0.820 67.903 68.868 -0.242 0.000 0.862 211 T HN 0.306 nan 8.240 nan 0.000 0.438 212 Y N 0.893 121.140 120.300 -0.089 0.000 2.181 212 Y HA -0.027 4.524 4.550 0.002 0.000 0.288 212 Y C 2.282 178.132 175.900 -0.084 0.000 1.146 212 Y CA 0.648 58.710 58.100 -0.064 0.000 1.164 212 Y CB -0.546 37.976 38.460 0.103 0.000 0.982 212 Y HN 0.191 nan 8.280 nan 0.000 0.515 213 I N -1.519 119.134 120.570 0.138 0.000 2.226 213 I HA -0.374 3.797 4.170 0.002 0.000 0.245 213 I C 2.309 178.357 176.117 -0.116 0.000 1.100 213 I CA 1.071 62.386 61.300 0.024 0.000 1.374 213 I CB -0.498 37.518 38.000 0.026 0.000 1.057 213 I HN 0.297 nan 8.210 nan 0.000 0.413 214 C N 0.450 119.567 119.300 -0.306 0.000 2.429 214 C HA -0.173 4.288 4.460 0.002 0.000 0.277 214 C C 2.690 177.569 174.990 -0.185 0.000 1.262 214 C CA 1.484 60.310 59.018 -0.320 0.000 1.733 214 C CB -1.451 25.965 27.740 -0.539 0.000 2.010 214 C HN 0.594 nan 8.230 nan 0.000 0.483 215 N N 0.147 118.723 118.700 -0.207 0.000 2.120 215 N HA -0.178 4.563 4.740 0.002 0.000 0.188 215 N C 1.566 176.962 175.510 -0.189 0.000 1.024 215 N CA 2.019 54.938 53.050 -0.217 0.000 0.852 215 N CB -0.607 37.681 38.487 -0.332 0.000 1.003 215 N HN 0.751 nan 8.380 nan 0.000 0.424 216 H N -0.401 118.489 119.070 -0.299 0.000 2.290 216 H HA -0.023 4.534 4.556 0.002 0.000 0.298 216 H C 2.051 177.392 175.328 0.021 0.000 1.087 216 H CA 2.191 58.132 56.048 -0.178 0.000 1.291 216 H CB -0.146 29.563 29.762 -0.088 0.000 1.369 216 H HN 0.229 nan 8.280 nan 0.000 0.492 217 I N 0.917 121.624 120.570 0.228 0.000 2.163 217 I HA -0.292 3.879 4.170 0.002 0.000 0.243 217 I C 2.720 178.902 176.117 0.110 0.000 1.085 217 I CA 1.482 62.881 61.300 0.166 0.000 1.347 217 I CB -0.396 37.632 38.000 0.047 0.000 1.044 217 I HN 0.350 nan 8.210 nan 0.000 0.408 218 K N 1.093 121.524 120.400 0.052 0.000 2.032 218 K HA -0.282 4.039 4.320 0.002 0.000 0.209 218 K C 2.315 178.955 176.600 0.066 0.000 1.048 218 K CA 1.976 58.285 56.287 0.035 0.000 0.927 218 K CB -0.685 31.815 32.500 -0.000 0.000 0.712 218 K HN 0.324 nan 8.250 nan 0.000 0.441 219 Y N 1.047 121.345 120.300 -0.005 0.000 2.114 219 Y HA -0.171 4.380 4.550 0.002 0.000 0.284 219 Y C 2.294 178.239 175.900 0.075 0.000 1.143 219 Y CA 2.348 60.478 58.100 0.050 0.000 1.135 219 Y CB -0.533 37.995 38.460 0.114 0.000 0.980 219 Y HN 0.196 nan 8.280 nan 0.000 0.499 220 A N -0.706 122.238 122.820 0.207 0.000 1.933 220 A HA -0.160 4.161 4.320 0.002 0.000 0.218 220 A C 2.185 179.813 177.584 0.073 0.000 1.175 220 A CA 2.231 54.365 52.037 0.161 0.000 0.628 220 A CB -1.290 17.852 19.000 0.237 0.000 0.814 220 A HN 0.535 nan 8.150 nan 0.000 0.444 221 T N -0.477 114.120 114.554 0.071 0.000 2.701 221 T HA -0.107 4.244 4.350 0.002 0.000 0.263 221 T C 1.027 175.727 174.700 0.000 0.000 1.040 221 T CA 1.029 63.166 62.100 0.060 0.000 1.147 221 T CB -0.502 68.404 68.868 0.063 0.000 0.865 221 T HN 0.747 nan 8.240 nan 0.000 0.426 222 N N 0.751 119.420 118.700 -0.052 0.000 2.725 222 N HA -0.271 4.470 4.740 0.002 0.000 0.251 222 N C -0.578 174.901 175.510 -0.052 0.000 1.031 222 N CA 0.208 53.203 53.050 -0.092 0.000 0.720 222 N CB -0.562 37.822 38.487 -0.171 0.000 0.930 222 N HN 0.374 nan 8.380 nan 0.000 0.543 223 R N -1.923 118.560 120.500 -0.029 0.000 3.641 223 R HA -0.242 4.099 4.340 0.002 0.000 0.286 223 R C 1.225 177.511 176.300 -0.025 0.000 1.153 223 R CA 1.298 57.384 56.100 -0.024 0.000 0.775 223 R CB -1.910 28.373 30.300 -0.028 0.000 1.215 223 R HN 0.871 nan 8.270 nan 0.000 0.474 224 G N -0.611 108.182 108.800 -0.011 0.000 2.238 224 G HA2 -0.344 3.617 3.960 0.002 0.000 0.217 224 G HA3 -0.344 3.617 3.960 0.002 0.000 0.217 224 G C -0.048 174.845 174.900 -0.012 0.000 0.996 224 G CA 0.073 45.168 45.100 -0.008 0.000 0.632 224 G HN 0.480 nan 8.290 nan 0.000 0.503 225 N N 1.141 119.821 118.700 -0.033 0.000 2.868 225 N HA 0.460 5.201 4.740 0.002 0.000 0.252 225 N C -0.012 175.475 175.510 -0.038 0.000 1.130 225 N CA -0.687 52.328 53.050 -0.059 0.000 1.026 225 N CB -0.006 38.439 38.487 -0.071 0.000 1.335 225 N HN 0.110 nan 8.380 nan 0.000 0.516 226 L N 2.551 123.779 121.223 0.009 0.000 2.456 226 L HA 0.224 4.565 4.340 0.002 0.000 0.272 226 L C 0.643 177.642 176.870 0.215 0.000 1.189 226 L CA 0.656 55.580 54.840 0.140 0.000 0.846 226 L CB 0.532 42.771 42.059 0.299 0.000 1.111 226 L HN 0.372 nan 8.230 nan 0.000 0.475 227 R N 1.343 121.972 120.500 0.215 0.000 2.513 227 R HA 0.424 4.765 4.340 0.002 0.000 0.301 227 R C -0.612 175.863 176.300 0.292 0.000 0.968 227 R CA -0.660 55.591 56.100 0.251 0.000 0.872 227 R CB 1.731 32.054 30.300 0.038 0.000 1.177 227 R HN 0.591 nan 8.270 nan 0.000 0.444 228 S N 1.599 117.475 115.700 0.293 0.000 2.537 228 S HA 0.358 4.829 4.470 0.002 0.000 0.286 228 S C -0.194 174.474 174.600 0.114 0.000 1.299 228 S CA -0.118 58.151 58.200 0.114 0.000 1.067 228 S CB 1.037 64.256 63.200 0.032 0.000 0.864 228 S HN 0.685 nan 8.310 nan 0.000 0.494 229 A N 2.909 125.755 122.820 0.043 0.000 2.587 229 A HA 0.836 5.157 4.320 0.002 0.000 0.293 229 A C -1.150 176.481 177.584 0.077 0.000 1.087 229 A CA -0.675 51.344 52.037 -0.030 0.000 0.692 229 A CB 1.232 20.158 19.000 -0.124 0.000 1.291 229 A HN 0.793 nan 8.150 nan 0.000 0.407 230 I N 0.436 121.059 120.570 0.089 0.000 2.686 230 I HA 0.646 4.817 4.170 0.002 0.000 0.295 230 I C -1.048 175.218 176.117 0.248 0.000 1.114 230 I CA -0.171 61.291 61.300 0.269 0.000 1.038 230 I CB 2.448 40.557 38.000 0.182 0.000 1.238 230 I HN 0.622 nan 8.210 nan 0.000 0.420 231 T N 6.091 120.811 114.554 0.278 0.000 2.807 231 T HA 0.481 4.832 4.350 0.002 0.000 0.279 231 T C -0.812 173.716 174.700 -0.287 0.000 0.993 231 T CA -0.401 61.698 62.100 -0.002 0.000 0.970 231 T CB 1.687 70.518 68.868 -0.060 0.000 0.950 231 T HN 0.260 nan 8.240 nan 0.000 0.441 232 V N 4.786 124.441 119.914 -0.433 0.000 2.334 232 V HA 0.469 4.590 4.120 0.002 0.000 0.281 232 V C -0.489 175.307 176.094 -0.496 0.000 1.016 232 V CA -0.833 61.236 62.300 -0.384 0.000 0.832 232 V CB -0.024 31.556 31.823 -0.406 0.000 0.999 232 V HN 0.728 nan 8.190 nan 0.000 0.439 233 F N 5.146 125.028 119.950 -0.113 0.000 2.362 233 F HA 0.504 5.032 4.527 0.002 0.000 0.311 233 F C -1.816 173.891 175.800 -0.155 0.000 1.161 233 F CA -2.439 55.421 58.000 -0.234 0.000 1.085 233 F CB 0.131 38.988 39.000 -0.238 0.000 1.311 233 F HN 0.277 nan 8.300 nan 0.000 0.524 234 P HA 0.014 nan 4.420 nan 0.000 0.265 234 P C -1.024 176.284 177.300 0.014 0.000 1.193 234 P CA -0.258 62.748 63.100 -0.157 0.000 0.765 234 P CB 0.235 31.657 31.700 -0.462 0.000 0.823 235 Q N 3.782 123.544 119.800 -0.063 0.000 2.474 235 Q HA 0.091 4.432 4.340 0.002 0.000 0.256 235 Q C -0.173 175.731 176.000 -0.160 0.000 1.048 235 Q CA -0.264 55.283 55.803 -0.426 0.000 0.922 235 Q CB 0.468 28.687 28.738 -0.866 0.000 1.288 235 Q HN 0.349 nan 8.270 nan 0.000 0.484 236 R N 0.350 120.740 120.500 -0.183 0.000 2.640 236 R HA 0.283 4.624 4.340 0.002 0.000 0.270 236 R C -0.548 175.695 176.300 -0.095 0.000 1.024 236 R CA 0.567 56.620 56.100 -0.079 0.000 1.085 236 R CB 0.093 30.337 30.300 -0.092 0.000 0.963 236 R HN 0.720 nan 8.270 nan 0.000 0.426 237 A N 3.882 126.685 122.820 -0.028 0.000 2.393 237 A HA 0.444 4.765 4.320 0.002 0.000 0.306 237 A C -1.660 175.915 177.584 -0.015 0.000 1.050 237 A CA -1.543 50.479 52.037 -0.025 0.000 0.724 237 A CB 1.466 20.478 19.000 0.020 0.000 1.248 237 A HN 0.484 nan 8.150 nan 0.000 0.424 238 P HA -0.155 nan 4.420 nan 0.000 0.217 238 P C 1.189 178.488 177.300 -0.002 0.000 1.151 238 P CA 2.083 65.176 63.100 -0.012 0.000 0.849 238 P CB 0.100 31.795 31.700 -0.008 0.000 0.787 239 G N -0.459 108.344 108.800 0.005 0.000 3.314 239 G HA2 0.220 4.181 3.960 0.002 0.000 0.238 239 G HA3 0.220 4.181 3.960 0.002 0.000 0.238 239 G C 0.415 175.319 174.900 0.007 0.000 1.184 239 G CA -0.221 44.884 45.100 0.008 0.000 0.806 239 G HN 0.463 nan 8.290 nan 0.000 0.536 240 R N -2.654 117.848 120.500 0.003 0.000 2.765 240 R HA 0.530 4.871 4.340 0.002 0.000 0.277 240 R C 0.086 176.381 176.300 -0.009 0.000 1.028 240 R CA -0.470 55.628 56.100 -0.003 0.000 0.860 240 R CB -0.090 30.210 30.300 -0.001 0.000 1.270 240 R HN 0.073 nan 8.270 nan 0.000 0.484 241 G N 0.396 109.182 108.800 -0.024 0.000 2.664 241 G HA2 0.247 4.208 3.960 0.002 0.000 0.242 241 G HA3 0.247 4.208 3.960 0.002 0.000 0.242 241 G C -0.850 174.028 174.900 -0.035 0.000 1.225 241 G CA -0.351 44.733 45.100 -0.027 0.000 0.849 241 G HN 0.583 nan 8.290 nan 0.000 0.581 242 D N -0.272 120.127 120.400 -0.002 0.000 2.304 242 D HA 0.253 4.894 4.640 0.002 0.000 0.247 242 D C 0.096 176.411 176.300 0.024 0.000 1.089 242 D CA 0.046 54.079 54.000 0.055 0.000 0.910 242 D CB 0.931 41.778 40.800 0.078 0.000 1.199 242 D HN 0.114 nan 8.370 nan 0.000 0.426 243 F N 1.787 121.765 119.950 0.048 0.000 2.538 243 F HA 0.156 4.684 4.527 0.002 0.000 0.371 243 F C 1.293 177.127 175.800 0.057 0.000 1.087 243 F CA 0.377 58.397 58.000 0.034 0.000 1.250 243 F CB 0.429 39.445 39.000 0.025 0.000 1.110 243 F HN -0.160 nan 8.300 nan 0.000 0.570 244 R N 3.592 124.222 120.500 0.217 0.000 2.651 244 R HA 0.504 4.845 4.340 0.002 0.000 0.278 244 R C -1.208 175.230 176.300 0.230 0.000 1.010 244 R CA -0.936 55.304 56.100 0.232 0.000 0.896 244 R CB 2.120 32.594 30.300 0.290 0.000 1.211 244 R HN 0.597 nan 8.270 nan 0.000 0.456 245 I N 1.769 122.462 120.570 0.205 0.000 2.321 245 I HA 0.177 4.348 4.170 0.002 0.000 0.291 245 I C 0.534 176.861 176.117 0.350 0.000 0.998 245 I CA -0.370 61.050 61.300 0.200 0.000 1.227 245 I CB 1.157 39.217 38.000 0.099 0.000 1.368 245 I HN 0.519 nan 8.210 nan 0.000 0.466 246 W N 3.425 124.768 121.300 0.072 0.000 2.476 246 W HA -0.017 4.644 4.660 0.002 0.000 0.281 246 W C 0.913 177.537 176.519 0.174 0.000 1.230 246 W CA -0.001 57.452 57.345 0.180 0.000 1.287 246 W CB -0.739 28.797 29.460 0.127 0.000 1.108 246 W HN 0.397 nan 8.180 nan 0.000 0.567 247 N N 0.031 118.893 118.700 0.269 0.000 2.479 247 N HA 0.000 4.741 4.740 0.002 0.000 0.257 247 N C 1.328 176.907 175.510 0.116 0.000 1.232 247 N CA 0.871 54.002 53.050 0.135 0.000 0.920 247 N CB 0.795 39.299 38.487 0.027 0.000 1.105 247 N HN -0.099 nan 8.380 nan 0.000 0.444 248 S N 0.694 116.453 115.700 0.099 0.000 2.436 248 S HA -0.015 4.456 4.470 0.002 0.000 0.228 248 S C 0.321 174.921 174.600 0.001 0.000 1.014 248 S CA 0.590 58.836 58.200 0.076 0.000 0.950 248 S CB 0.069 63.336 63.200 0.111 0.000 0.784 248 S HN 0.634 nan 8.310 nan 0.000 0.504 249 Q N -0.561 119.223 119.800 -0.026 0.000 2.423 249 Q HA 0.515 4.856 4.340 0.002 0.000 0.278 249 Q C 0.245 176.165 176.000 -0.133 0.000 1.097 249 Q CA -0.571 55.176 55.803 -0.093 0.000 0.809 249 Q CB 1.990 30.698 28.738 -0.051 0.000 1.391 249 Q HN 0.118 nan 8.270 nan 0.000 0.428 250 L N 0.081 121.203 121.223 -0.169 0.000 2.141 250 L HA 0.012 4.353 4.340 0.002 0.000 0.209 250 L C 0.401 177.132 176.870 -0.232 0.000 1.094 250 L CA 0.844 55.585 54.840 -0.166 0.000 0.763 250 L CB 0.072 42.030 42.059 -0.168 0.000 0.908 250 L HN 0.270 nan 8.230 nan 0.000 0.437 251 V N 0.329 120.020 119.914 -0.373 0.000 2.444 251 V HA 0.495 4.616 4.120 0.002 0.000 0.294 251 V C -0.195 175.332 176.094 -0.945 0.000 1.022 251 V CA -0.648 61.248 62.300 -0.674 0.000 0.850 251 V CB 1.827 33.113 31.823 -0.894 0.000 0.992 251 V HN 0.196 nan 8.190 nan 0.000 0.426 252 R N 2.291 122.360 120.500 -0.717 0.000 2.663 252 R HA 0.515 4.856 4.340 0.002 0.000 0.267 252 R C -1.925 174.161 176.300 -0.355 0.000 1.038 252 R CA -0.861 54.933 56.100 -0.511 0.000 0.886 252 R CB 2.573 32.774 30.300 -0.166 0.000 1.249 252 R HN 0.584 nan 8.270 nan 0.000 0.463 253 Y N 0.427 120.711 120.300 -0.027 0.000 2.310 253 Y HA 0.449 5.000 4.550 0.002 0.000 0.326 253 Y C 0.798 176.667 175.900 -0.051 0.000 1.151 253 Y CA -0.650 57.452 58.100 0.003 0.000 1.195 253 Y CB 1.330 39.863 38.460 0.122 0.000 1.210 253 Y HN 0.656 nan 8.280 nan 0.000 0.483 254 A N 1.548 124.410 122.820 0.069 0.000 2.425 254 A HA 0.542 4.863 4.320 0.002 0.000 0.242 254 A C 0.584 177.958 177.584 -0.349 0.000 1.077 254 A CA 0.286 52.202 52.037 -0.202 0.000 0.781 254 A CB -0.258 18.559 19.000 -0.305 0.000 1.020 254 A HN 0.939 nan 8.150 nan 0.000 0.494 255 G N 0.501 109.066 108.800 -0.391 0.000 2.605 255 G HA2 0.544 4.505 3.960 0.002 0.000 0.304 255 G HA3 0.544 4.505 3.960 0.002 0.000 0.304 255 G C -1.201 173.508 174.900 -0.318 0.000 1.333 255 G CA -0.252 44.660 45.100 -0.313 0.000 0.973 255 G HN 0.499 nan 8.290 nan 0.000 0.507 256 Y N 1.477 121.787 120.300 0.017 0.000 2.353 256 Y HA 0.496 5.047 4.550 0.002 0.000 0.340 256 Y C 0.795 176.693 175.900 -0.003 0.000 0.972 256 Y CA -1.247 56.863 58.100 0.017 0.000 1.157 256 Y CB 1.393 39.860 38.460 0.012 0.000 1.157 256 Y HN 0.531 nan 8.280 nan 0.000 0.495 257 R N 3.109 123.692 120.500 0.138 0.000 2.489 257 R HA 0.156 4.497 4.340 0.002 0.000 0.287 257 R C -0.488 175.857 176.300 0.075 0.000 1.053 257 R CA 0.013 56.160 56.100 0.079 0.000 1.036 257 R CB 0.326 30.660 30.300 0.057 0.000 0.966 257 R HN 0.581 nan 8.270 nan 0.000 0.432 258 Q N 2.835 122.664 119.800 0.048 0.000 2.241 258 Q HA 0.140 4.481 4.340 0.002 0.000 0.262 258 Q C 0.600 176.609 176.000 0.016 0.000 1.014 258 Q CA -0.799 55.020 55.803 0.028 0.000 0.885 258 Q CB 1.148 29.898 28.738 0.021 0.000 1.311 258 Q HN 0.652 nan 8.270 nan 0.000 0.461 259 Q N 1.125 120.928 119.800 0.005 0.000 2.062 259 Q HA -0.186 4.155 4.340 0.002 0.000 0.209 259 Q C 0.763 176.765 176.000 0.004 0.000 0.996 259 Q CA 1.848 57.653 55.803 0.002 0.000 0.859 259 Q CB -0.172 28.562 28.738 -0.005 0.000 0.920 259 Q HN 0.731 nan 8.270 nan 0.000 0.415 260 D N -0.712 119.690 120.400 0.003 0.000 2.370 260 D HA -0.003 4.638 4.640 0.002 0.000 0.256 260 D C 1.086 177.391 176.300 0.008 0.000 1.197 260 D CA 0.837 54.840 54.000 0.004 0.000 0.922 260 D CB -0.466 40.336 40.800 0.002 0.000 0.911 260 D HN 0.429 nan 8.370 nan 0.000 0.517 261 G N 0.995 109.801 108.800 0.011 0.000 2.270 261 G HA2 -0.389 3.573 3.960 0.002 0.000 0.268 261 G HA3 -0.389 3.573 3.960 0.002 0.000 0.268 261 G C 0.591 175.500 174.900 0.015 0.000 0.982 261 G CA 0.917 46.025 45.100 0.014 0.000 0.628 261 G HN 0.756 nan 8.290 nan 0.000 0.544 262 S N -0.870 114.838 115.700 0.013 0.000 2.600 262 S HA 0.642 5.113 4.470 0.002 0.000 0.265 262 S C 0.118 174.725 174.600 0.012 0.000 1.325 262 S CA -0.114 58.092 58.200 0.010 0.000 1.002 262 S CB 2.322 65.527 63.200 0.008 0.000 0.921 262 S HN 0.973 nan 8.310 nan 0.000 0.554 263 V N 1.879 121.793 119.914 -0.001 0.000 2.435 263 V HA 0.506 4.627 4.120 0.002 0.000 0.290 263 V C 0.333 176.414 176.094 -0.022 0.000 1.030 263 V CA -0.814 61.480 62.300 -0.009 0.000 0.881 263 V CB 1.335 33.133 31.823 -0.041 0.000 0.983 263 V HN 0.942 nan 8.190 nan 0.000 0.445 264 R N 2.979 123.495 120.500 0.027 0.000 2.312 264 R HA 0.650 4.991 4.340 0.002 0.000 0.311 264 R C 0.609 176.897 176.300 -0.019 0.000 1.004 264 R CA 0.942 57.064 56.100 0.037 0.000 0.902 264 R CB 0.985 31.364 30.300 0.131 0.000 1.073 264 R HN 1.136 nan 8.270 nan 0.000 0.457 265 G N 2.923 111.637 108.800 -0.145 0.000 2.484 265 G HA2 -0.266 3.695 3.960 0.002 0.000 0.225 265 G HA3 -0.266 3.695 3.960 0.002 0.000 0.225 265 G C -1.234 173.325 174.900 -0.569 0.000 1.250 265 G CA -0.016 44.924 45.100 -0.266 0.000 0.926 265 G HN 0.665 nan 8.290 nan 0.000 0.581 266 D N 1.570 121.736 120.400 -0.390 0.000 2.380 266 D HA 0.561 5.202 4.640 0.002 0.000 0.230 266 D C -0.951 175.231 176.300 -0.197 0.000 1.154 266 D CA -2.055 51.709 54.000 -0.393 0.000 0.859 266 D CB 1.332 42.215 40.800 0.139 0.000 1.045 266 D HN 0.003 nan 8.370 nan 0.000 0.495 267 P HA -0.078 nan 4.420 nan 0.000 0.221 267 P C 0.814 178.110 177.300 -0.007 0.000 1.145 267 P CA 0.796 63.845 63.100 -0.084 0.000 0.795 267 P CB 0.241 31.902 31.700 -0.064 0.000 0.775 268 A N -0.700 122.133 122.820 0.021 0.000 2.168 268 A HA -0.072 4.249 4.320 0.002 0.000 0.215 268 A C 1.495 179.125 177.584 0.076 0.000 1.152 268 A CA 1.138 53.221 52.037 0.078 0.000 0.716 268 A CB -0.679 18.388 19.000 0.113 0.000 0.794 268 A HN 0.145 nan 8.150 nan 0.000 0.465 269 N N -0.705 118.019 118.700 0.040 0.000 2.238 269 N HA 0.140 4.881 4.740 0.002 0.000 0.235 269 N C 1.066 176.564 175.510 -0.020 0.000 1.209 269 N CA 0.157 53.220 53.050 0.021 0.000 0.879 269 N CB 0.697 39.194 38.487 0.017 0.000 1.136 269 N HN 0.148 nan 8.380 nan 0.000 0.517 270 V N 1.210 121.116 119.914 -0.014 0.000 2.231 270 V HA -0.264 3.857 4.120 0.002 0.000 0.248 270 V C 2.426 178.515 176.094 -0.008 0.000 1.054 270 V CA 1.877 64.168 62.300 -0.016 0.000 1.015 270 V CB -0.287 31.540 31.823 0.007 0.000 0.638 270 V HN 0.384 nan 8.190 nan 0.000 0.444 271 E N -0.572 119.633 120.200 0.007 0.000 2.058 271 E HA -0.270 4.081 4.350 0.002 0.000 0.194 271 E C 2.156 178.685 176.600 -0.119 0.000 0.997 271 E CA 1.850 58.238 56.400 -0.020 0.000 0.801 271 E CB -0.175 29.558 29.700 0.055 0.000 0.746 271 E HN 0.504 nan 8.360 nan 0.000 0.450 272 I N 0.793 121.298 120.570 -0.108 0.000 2.315 272 I HA -0.211 3.960 4.170 0.002 0.000 0.248 272 I C 2.062 178.117 176.117 -0.103 0.000 1.117 272 I CA 1.512 62.715 61.300 -0.161 0.000 1.404 272 I CB -0.376 37.577 38.000 -0.079 0.000 1.071 272 I HN 0.053 nan 8.210 nan 0.000 0.419 273 T N 0.068 114.586 114.554 -0.061 0.000 2.720 273 T HA -0.209 4.142 4.350 0.002 0.000 0.268 273 T C 1.793 176.546 174.700 0.089 0.000 1.037 273 T CA 1.854 63.958 62.100 0.005 0.000 1.144 273 T CB -0.303 68.547 68.868 -0.029 0.000 0.864 273 T HN 0.452 nan 8.240 nan 0.000 0.444 274 E N 0.369 120.592 120.200 0.038 0.000 2.150 274 E HA -0.007 4.344 4.350 0.002 0.000 0.193 274 E C 2.130 178.751 176.600 0.035 0.000 0.985 274 E CA 0.605 57.035 56.400 0.050 0.000 0.814 274 E CB -0.196 29.514 29.700 0.018 0.000 0.752 274 E HN 0.406 nan 8.360 nan 0.000 0.466 275 L N -0.055 121.156 121.223 -0.021 0.000 2.027 275 L HA -0.214 4.127 4.340 0.002 0.000 0.206 275 L C 2.501 179.454 176.870 0.139 0.000 1.074 275 L CA 0.748 55.607 54.840 0.031 0.000 0.745 275 L CB -0.288 41.706 42.059 -0.107 0.000 0.898 275 L HN 0.309 nan 8.230 nan 0.000 0.433 276 C N -0.066 119.273 119.300 0.066 0.000 2.413 276 C HA -0.174 4.287 4.460 0.002 0.000 0.277 276 C C 2.706 177.841 174.990 0.242 0.000 1.265 276 C CA 0.621 59.688 59.018 0.083 0.000 1.752 276 C CB -0.748 26.953 27.740 -0.065 0.000 1.998 276 C HN 0.431 nan 8.230 nan 0.000 0.489 277 I N 1.291 122.017 120.570 0.258 0.000 2.202 277 I HA -0.257 3.914 4.170 0.002 0.000 0.242 277 I C 2.787 178.953 176.117 0.082 0.000 1.091 277 I CA 1.939 63.362 61.300 0.205 0.000 1.368 277 I CB -0.628 37.475 38.000 0.172 0.000 1.058 277 I HN 0.482 nan 8.210 nan 0.000 0.410 278 Q N 0.424 120.240 119.800 0.026 0.000 2.291 278 Q HA -0.203 4.138 4.340 0.002 0.000 0.205 278 Q C 1.148 177.011 176.000 -0.228 0.000 0.970 278 Q CA 1.690 57.429 55.803 -0.107 0.000 0.876 278 Q CB -0.473 28.171 28.738 -0.156 0.000 0.935 278 Q HN 0.557 nan 8.270 nan 0.000 0.455 279 H N -0.620 118.431 119.070 -0.031 0.000 2.537 279 H HA 0.377 4.934 4.556 0.002 0.000 0.295 279 H C 0.538 175.834 175.328 -0.053 0.000 1.054 279 H CA 0.394 56.397 56.048 -0.075 0.000 1.156 279 H CB 0.926 30.595 29.762 -0.155 0.000 1.468 279 H HN 0.532 nan 8.280 nan 0.000 0.551 280 G N -0.353 108.483 108.800 0.059 0.000 2.179 280 G HA2 -0.259 3.702 3.960 0.002 0.000 0.220 280 G HA3 -0.259 3.702 3.960 0.002 0.000 0.220 280 G C -0.050 174.912 174.900 0.104 0.000 0.990 280 G CA -0.272 44.853 45.100 0.042 0.000 0.646 280 G HN 0.368 nan 8.290 nan 0.000 0.517 281 W N 2.941 124.216 121.300 -0.042 0.000 2.210 281 W HA 0.590 5.251 4.660 0.002 0.000 0.330 281 W C 0.415 176.924 176.519 -0.016 0.000 1.334 281 W CA 0.536 57.862 57.345 -0.032 0.000 1.227 281 W CB 0.595 30.046 29.460 -0.015 0.000 1.178 281 W HN 0.068 nan 8.180 nan 0.000 0.560 282 T N 9.702 123.969 114.554 -0.480 0.000 2.727 282 T HA 0.197 4.548 4.350 0.002 0.000 0.295 282 T C -2.159 171.715 174.700 -1.377 0.000 0.915 282 T CA -0.923 60.795 62.100 -0.637 0.000 1.066 282 T CB 0.441 69.095 68.868 -0.356 0.000 0.891 282 T HN 0.210 nan 8.240 nan 0.000 0.516 283 P HA 0.337 nan 4.420 nan 0.000 0.281 283 P C 0.530 177.385 177.300 -0.742 0.000 1.249 283 P CA -0.344 61.919 63.100 -1.396 0.000 0.810 283 P CB 0.921 32.286 31.700 -0.557 0.000 1.008 284 G N 1.638 110.186 108.800 -0.420 0.000 2.504 284 G HA2 0.236 4.197 3.960 0.002 0.000 0.257 284 G HA3 0.236 4.197 3.960 0.002 0.000 0.257 284 G C 0.249 174.885 174.900 -0.439 0.000 1.451 284 G CA -0.424 44.559 45.100 -0.196 0.000 1.059 284 G HN 0.694 nan 8.290 nan 0.000 0.550 285 N N -1.269 117.273 118.700 -0.263 0.000 2.381 285 N HA 0.196 4.937 4.740 0.002 0.000 0.257 285 N C 0.350 175.844 175.510 -0.026 0.000 1.409 285 N CA 0.138 52.971 53.050 -0.363 0.000 0.836 285 N CB 0.145 38.442 38.487 -0.316 0.000 1.384 285 N HN 0.673 nan 8.380 nan 0.000 0.490 286 G N 0.235 109.120 108.800 0.140 0.000 2.535 286 G HA2 0.342 4.303 3.960 0.002 0.000 0.303 286 G HA3 0.342 4.303 3.960 0.002 0.000 0.303 286 G C 0.498 175.482 174.900 0.139 0.000 1.237 286 G CA -0.711 44.472 45.100 0.139 0.000 0.986 286 G HN 0.131 nan 8.290 nan 0.000 0.494 287 R N -1.271 119.220 120.500 -0.015 0.000 2.246 287 R HA 0.123 4.464 4.340 0.002 0.000 0.199 287 R C -0.129 175.735 176.300 -0.728 0.000 0.984 287 R CA 0.648 56.551 56.100 -0.328 0.000 1.015 287 R CB 0.133 30.144 30.300 -0.482 0.000 0.930 287 R HN 0.394 nan 8.270 nan 0.000 0.475 288 F N 0.545 120.430 119.950 -0.109 0.000 2.677 288 F HA 0.236 4.764 4.527 0.002 0.000 0.388 288 F C -0.736 174.953 175.800 -0.186 0.000 1.400 288 F CA -1.176 56.469 58.000 -0.591 0.000 1.162 288 F CB 0.588 39.109 39.000 -0.799 0.000 1.135 288 F HN -0.282 nan 8.300 nan 0.000 0.516 289 D N 1.744 122.269 120.400 0.209 0.000 2.325 289 D HA 0.163 4.804 4.640 0.002 0.000 0.251 289 D C 0.288 176.822 176.300 0.391 0.000 1.196 289 D CA 0.224 54.431 54.000 0.345 0.000 0.866 289 D CB 1.894 42.971 40.800 0.462 0.000 1.101 289 D HN -0.077 nan 8.370 nan 0.000 0.476 290 V N 3.968 124.091 119.914 0.348 0.000 2.540 290 V HA -0.038 4.083 4.120 0.002 0.000 0.297 290 V C 1.090 177.179 176.094 -0.009 0.000 1.024 290 V CA -0.168 62.227 62.300 0.159 0.000 1.105 290 V CB 0.155 32.028 31.823 0.084 0.000 0.938 290 V HN 0.356 nan 8.190 nan 0.000 0.482 291 L N 8.229 129.349 121.223 -0.172 0.000 2.452 291 L HA 0.326 4.667 4.340 0.002 0.000 0.267 291 L C -1.641 174.958 176.870 -0.453 0.000 1.188 291 L CA -1.356 53.225 54.840 -0.432 0.000 0.821 291 L CB 0.899 42.749 42.059 -0.348 0.000 1.102 291 L HN 0.492 nan 8.230 nan 0.000 0.470 292 P HA 0.201 nan 4.420 nan 0.000 0.276 292 P C -1.102 176.023 177.300 -0.292 0.000 1.252 292 P CA -0.473 62.346 63.100 -0.467 0.000 0.802 292 P CB 0.838 32.140 31.700 -0.663 0.000 1.035 293 L N 1.254 122.393 121.223 -0.141 0.000 2.292 293 L HA 0.342 4.683 4.340 0.002 0.000 0.284 293 L C 0.460 177.282 176.870 -0.079 0.000 1.065 293 L CA -0.646 54.160 54.840 -0.057 0.000 0.806 293 L CB 0.319 42.417 42.059 0.065 0.000 1.175 293 L HN 0.197 nan 8.230 nan 0.000 0.431 294 L N 5.415 126.569 121.223 -0.114 0.000 2.264 294 L HA 0.453 4.794 4.340 0.002 0.000 0.287 294 L C -0.517 176.233 176.870 -0.200 0.000 1.039 294 L CA -0.096 54.586 54.840 -0.263 0.000 0.829 294 L CB 0.811 42.607 42.059 -0.438 0.000 1.211 294 L HN 0.447 nan 8.230 nan 0.000 0.427 295 L N 4.053 125.203 121.223 -0.121 0.000 2.329 295 L HA 0.548 4.889 4.340 0.002 0.000 0.279 295 L C -0.355 176.444 176.870 -0.117 0.000 1.014 295 L CA -0.453 54.359 54.840 -0.046 0.000 0.814 295 L CB 1.942 44.026 42.059 0.043 0.000 1.257 295 L HN 0.560 nan 8.230 nan 0.000 0.424 296 Q N 2.379 122.140 119.800 -0.066 0.000 2.309 296 Q HA 0.658 4.999 4.340 0.002 0.000 0.270 296 Q C -1.147 174.808 176.000 -0.075 0.000 1.023 296 Q CA -0.568 55.193 55.803 -0.070 0.000 0.758 296 Q CB 2.227 30.987 28.738 0.037 0.000 1.247 296 Q HN 0.785 nan 8.270 nan 0.000 0.455 297 A N 4.868 127.596 122.820 -0.153 0.000 2.304 297 A HA 0.613 4.934 4.320 0.002 0.000 0.271 297 A C -2.387 174.952 177.584 -0.407 0.000 1.091 297 A CA -1.465 50.332 52.037 -0.399 0.000 0.812 297 A CB 0.057 18.924 19.000 -0.221 0.000 1.056 297 A HN 0.608 nan 8.150 nan 0.000 0.489 298 P HA 0.043 nan 4.420 nan 0.000 0.260 298 P C -0.565 176.634 177.300 -0.168 0.000 1.172 298 P CA 0.869 63.759 63.100 -0.350 0.000 0.760 298 P CB 0.157 31.640 31.700 -0.363 0.000 0.773 299 D N 0.022 120.370 120.400 -0.086 0.000 2.983 299 D HA -0.168 4.473 4.640 0.002 0.000 0.225 299 D C 0.011 176.294 176.300 -0.027 0.000 1.174 299 D CA 1.316 55.296 54.000 -0.034 0.000 0.831 299 D CB -0.573 40.209 40.800 -0.031 0.000 1.104 299 D HN 0.457 nan 8.370 nan 0.000 0.421 300 E N -0.602 119.573 120.200 -0.041 0.000 2.277 300 E HA 0.671 5.022 4.350 0.002 0.000 0.266 300 E C 0.133 176.716 176.600 -0.027 0.000 0.901 300 E CA -0.734 55.644 56.400 -0.036 0.000 0.782 300 E CB 1.609 31.273 29.700 -0.060 0.000 1.228 300 E HN 0.136 nan 8.360 nan 0.000 0.424 301 A N 3.177 125.979 122.820 -0.030 0.000 2.531 301 A HA 0.260 4.581 4.320 0.002 0.000 0.236 301 A C -1.962 175.505 177.584 -0.194 0.000 1.062 301 A CA -0.667 51.334 52.037 -0.061 0.000 0.760 301 A CB -0.627 18.359 19.000 -0.024 0.000 0.995 301 A HN 0.268 nan 8.150 nan 0.000 0.501 302 P HA 0.228 nan 4.420 nan 0.000 0.272 302 P C -0.589 176.416 177.300 -0.492 0.000 1.230 302 P CA 0.029 62.750 63.100 -0.633 0.000 0.788 302 P CB 0.708 31.538 31.700 -1.451 0.000 0.949 303 E N 0.310 120.291 120.200 -0.364 0.000 2.212 303 E HA 0.446 4.797 4.350 0.002 0.000 0.268 303 E C -0.888 175.414 176.600 -0.497 0.000 0.902 303 E CA -1.050 55.123 56.400 -0.379 0.000 0.779 303 E CB 1.614 31.157 29.700 -0.262 0.000 1.172 303 E HN 0.265 nan 8.360 nan 0.000 0.409 304 L N 3.274 124.108 121.223 -0.648 0.000 2.292 304 L HA 0.454 4.795 4.340 0.002 0.000 0.284 304 L C -1.614 174.704 176.870 -0.920 0.000 1.065 304 L CA 0.121 54.626 54.840 -0.559 0.000 0.806 304 L CB 0.172 42.031 42.059 -0.333 0.000 1.175 304 L HN 0.409 nan 8.230 nan 0.000 0.431 305 F N 4.203 123.927 119.950 -0.377 0.000 2.557 305 F HA 0.451 4.979 4.527 0.002 0.000 0.316 305 F C -0.352 175.205 175.800 -0.404 0.000 1.141 305 F CA -0.919 56.721 58.000 -0.600 0.000 0.922 305 F CB 1.773 40.076 39.000 -1.162 0.000 1.194 305 F HN 0.020 nan 8.300 nan 0.000 0.443 306 V N 4.655 124.492 119.914 -0.129 0.000 2.461 306 V HA 0.240 4.361 4.120 0.002 0.000 0.275 306 V C 0.311 176.505 176.094 0.166 0.000 1.047 306 V CA -0.716 61.587 62.300 0.005 0.000 0.955 306 V CB 1.114 32.976 31.823 0.065 0.000 0.988 306 V HN 0.549 nan 8.190 nan 0.000 0.471 307 L N 7.225 128.558 121.223 0.183 0.000 2.410 307 L HA 0.260 4.601 4.340 0.002 0.000 0.273 307 L C -2.058 174.913 176.870 0.169 0.000 1.152 307 L CA -1.445 53.535 54.840 0.233 0.000 0.855 307 L CB 0.455 42.583 42.059 0.114 0.000 1.129 307 L HN 0.453 nan 8.230 nan 0.000 0.463 308 P HA 0.100 nan 4.420 nan 0.000 0.267 308 P C -2.073 175.274 177.300 0.079 0.000 1.209 308 P CA -1.115 62.054 63.100 0.114 0.000 0.763 308 P CB 0.364 32.120 31.700 0.093 0.000 0.816 309 P HA -0.225 nan 4.420 nan 0.000 0.217 309 P C 1.332 178.663 177.300 0.052 0.000 1.148 309 P CA 1.316 64.458 63.100 0.069 0.000 0.828 309 P CB -0.169 31.575 31.700 0.074 0.000 0.783 310 E N -0.055 120.171 120.200 0.043 0.000 2.409 310 E HA -0.129 4.223 4.350 0.002 0.000 0.198 310 E C 1.662 178.275 176.600 0.023 0.000 1.024 310 E CA 0.907 57.325 56.400 0.030 0.000 0.861 310 E CB -0.992 28.723 29.700 0.024 0.000 0.788 310 E HN 0.321 nan 8.360 nan 0.000 0.521 311 L N 0.805 122.042 121.223 0.024 0.000 2.375 311 L HA 0.090 4.431 4.340 0.002 0.000 0.215 311 L C 0.730 177.613 176.870 0.021 0.000 1.108 311 L CA 0.095 54.943 54.840 0.014 0.000 0.830 311 L CB 0.525 42.582 42.059 -0.003 0.000 0.959 311 L HN -0.093 nan 8.230 nan 0.000 0.457 312 V N 2.184 122.114 119.914 0.027 0.000 2.322 312 V HA 0.104 4.225 4.120 0.002 0.000 0.258 312 V C 0.074 176.198 176.094 0.050 0.000 1.074 312 V CA -0.474 61.843 62.300 0.029 0.000 0.909 312 V CB 0.950 32.779 31.823 0.011 0.000 1.090 312 V HN 0.054 nan 8.190 nan 0.000 0.486 313 L N 5.765 127.023 121.223 0.060 0.000 2.360 313 L HA 0.394 4.735 4.340 0.002 0.000 0.276 313 L C 0.219 177.130 176.870 0.068 0.000 1.121 313 L CA 0.842 55.711 54.840 0.049 0.000 0.845 313 L CB 0.368 42.451 42.059 0.039 0.000 1.143 313 L HN 0.638 nan 8.230 nan 0.000 0.452 314 E N 3.252 123.469 120.200 0.028 0.000 2.299 314 E HA 0.585 4.936 4.350 0.002 0.000 0.265 314 E C -1.455 175.089 176.600 -0.094 0.000 0.911 314 E CA -1.016 55.397 56.400 0.022 0.000 0.789 314 E CB 2.460 32.204 29.700 0.073 0.000 1.246 314 E HN 0.360 nan 8.360 nan 0.000 0.427 315 V N 3.277 123.095 119.914 -0.159 0.000 2.376 315 V HA 0.296 4.418 4.120 0.002 0.000 0.287 315 V C -2.301 173.716 176.094 -0.129 0.000 1.015 315 V CA -1.938 60.197 62.300 -0.274 0.000 0.834 315 V CB 1.228 32.597 31.823 -0.758 0.000 1.001 315 V HN 0.540 nan 8.190 nan 0.000 0.428 316 P HA 0.216 nan 4.420 nan 0.000 0.271 316 P C -0.743 176.562 177.300 0.009 0.000 1.216 316 P CA -0.019 63.051 63.100 -0.050 0.000 0.771 316 P CB 0.886 32.565 31.700 -0.034 0.000 0.864 317 L N 3.431 124.697 121.223 0.072 0.000 2.264 317 L HA 0.377 4.718 4.340 0.002 0.000 0.289 317 L C 1.169 178.207 176.870 0.279 0.000 1.044 317 L CA -0.292 54.662 54.840 0.189 0.000 0.807 317 L CB 0.438 42.677 42.059 0.300 0.000 1.192 317 L HN 0.486 nan 8.230 nan 0.000 0.425 318 E N 2.196 122.518 120.200 0.204 0.000 2.378 318 E HA 0.456 4.807 4.350 0.002 0.000 0.265 318 E C -1.180 175.440 176.600 0.034 0.000 0.932 318 E CA -0.937 55.589 56.400 0.210 0.000 0.795 318 E CB 2.268 32.063 29.700 0.159 0.000 1.296 318 E HN 0.448 nan 8.360 nan 0.000 0.438 319 H N 0.971 119.920 119.070 -0.202 0.000 2.492 319 H HA 0.230 4.787 4.556 0.002 0.000 0.345 319 H C -1.848 173.198 175.328 -0.469 0.000 1.136 319 H CA -2.366 53.406 56.048 -0.460 0.000 1.202 319 H CB 1.998 31.364 29.762 -0.660 0.000 1.524 319 H HN 0.401 nan 8.280 nan 0.000 0.506 320 P HA -0.158 nan 4.420 nan 0.000 0.216 320 P C 1.023 178.133 177.300 -0.316 0.000 1.153 320 P CA 2.187 64.758 63.100 -0.882 0.000 0.858 320 P CB 0.282 31.467 31.700 -0.858 0.000 0.789 321 T N -4.518 110.008 114.554 -0.046 0.000 2.964 321 T HA 0.208 4.559 4.350 0.002 0.000 0.249 321 T C 0.886 175.548 174.700 -0.063 0.000 1.000 321 T CA -0.190 61.904 62.100 -0.010 0.000 0.992 321 T CB -0.571 68.302 68.868 0.009 0.000 1.087 321 T HN -0.062 nan 8.240 nan 0.000 0.489 322 L N 3.455 124.605 121.223 -0.122 0.000 2.334 322 L HA 0.398 4.739 4.340 0.002 0.000 0.286 322 L C 1.274 177.786 176.870 -0.597 0.000 1.108 322 L CA -0.672 53.776 54.840 -0.653 0.000 0.875 322 L CB 0.867 42.130 42.059 -1.328 0.000 1.246 322 L HN 0.243 nan 8.230 nan 0.000 0.439 323 E N 2.795 122.775 120.200 -0.367 0.000 2.204 323 E HA -0.207 4.144 4.350 0.002 0.000 0.194 323 E C 1.686 178.259 176.600 -0.045 0.000 0.989 323 E CA 0.917 57.236 56.400 -0.134 0.000 0.824 323 E CB -0.210 29.479 29.700 -0.018 0.000 0.756 323 E HN 0.738 nan 8.360 nan 0.000 0.477 324 W N -0.139 121.215 121.300 0.089 0.000 2.519 324 W HA 0.064 4.725 4.660 0.002 0.000 0.266 324 W C 1.307 177.884 176.519 0.096 0.000 1.253 324 W CA -0.051 57.336 57.345 0.070 0.000 1.274 324 W CB -1.023 28.457 29.460 0.034 0.000 1.114 324 W HN -0.028 nan 8.180 nan 0.000 0.596 325 F N 3.135 122.975 119.950 -0.183 0.000 2.091 325 F HA -0.212 4.316 4.527 0.002 0.000 0.299 325 F C 2.715 178.573 175.800 0.097 0.000 1.103 325 F CA 3.225 61.203 58.000 -0.038 0.000 1.228 325 F CB -0.710 38.109 39.000 -0.300 0.000 0.984 325 F HN -0.080 nan 8.300 nan 0.000 0.477 326 A N -0.206 122.779 122.820 0.276 0.000 2.076 326 A HA -0.036 4.285 4.320 0.002 0.000 0.220 326 A C 2.217 179.868 177.584 0.111 0.000 1.160 326 A CA 1.440 53.592 52.037 0.193 0.000 0.653 326 A CB -1.370 17.718 19.000 0.147 0.000 0.801 326 A HN 0.471 nan 8.150 nan 0.000 0.455 327 A N -0.470 122.424 122.820 0.123 0.000 2.167 327 A HA 0.204 4.525 4.320 0.002 0.000 0.214 327 A C 1.837 179.457 177.584 0.061 0.000 1.151 327 A CA 0.720 52.816 52.037 0.098 0.000 0.735 327 A CB -0.480 18.596 19.000 0.127 0.000 0.802 327 A HN 0.480 nan 8.150 nan 0.000 0.467 328 L N -1.037 120.195 121.223 0.015 0.000 2.353 328 L HA -0.009 4.332 4.340 0.002 0.000 0.220 328 L C 1.863 178.745 176.870 0.021 0.000 1.133 328 L CA 0.710 55.529 54.840 -0.034 0.000 0.798 328 L CB -0.592 41.344 42.059 -0.205 0.000 0.922 328 L HN 0.565 nan 8.230 nan 0.000 0.445 329 G N -0.011 108.807 108.800 0.029 0.000 2.153 329 G HA2 -0.264 3.697 3.960 0.002 0.000 0.252 329 G HA3 -0.264 3.697 3.960 0.002 0.000 0.252 329 G C 0.028 174.930 174.900 0.003 0.000 0.994 329 G CA -0.235 44.894 45.100 0.047 0.000 0.698 329 G HN 0.096 nan 8.290 nan 0.000 0.521 330 L N 0.614 121.814 121.223 -0.038 0.000 2.417 330 L HA 0.726 5.067 4.340 0.002 0.000 0.268 330 L C 1.089 177.759 176.870 -0.332 0.000 1.158 330 L CA -0.075 54.666 54.840 -0.164 0.000 0.819 330 L CB 0.818 42.879 42.059 0.003 0.000 1.112 330 L HN 0.649 nan 8.230 nan 0.000 0.458 331 R N 2.098 122.166 120.500 -0.720 0.000 2.716 331 R HA 0.531 4.872 4.340 0.002 0.000 0.271 331 R C -1.755 174.495 176.300 -0.083 0.000 1.028 331 R CA -0.942 54.922 56.100 -0.395 0.000 0.883 331 R CB 1.686 31.716 30.300 -0.450 0.000 1.250 331 R HN 0.578 nan 8.270 nan 0.000 0.465 332 W N 1.549 122.804 121.300 -0.074 0.000 3.118 332 W HA 0.385 5.046 4.660 0.002 0.000 0.328 332 W C -1.221 175.373 176.519 0.125 0.000 1.239 332 W CA -1.005 56.389 57.345 0.081 0.000 1.176 332 W CB 2.183 31.608 29.460 -0.057 0.000 1.433 332 W HN 0.687 nan 8.180 nan 0.000 0.562 333 Y N 0.696 120.946 120.300 -0.083 0.000 2.307 333 Y HA 0.598 5.149 4.550 0.002 0.000 0.324 333 Y C 0.753 176.881 175.900 0.380 0.000 1.238 333 Y CA -0.134 57.983 58.100 0.028 0.000 1.280 333 Y CB 0.404 38.746 38.460 -0.198 0.000 1.248 333 Y HN 0.357 nan 8.280 nan 0.000 0.508 334 A N 2.104 125.190 122.820 0.444 0.000 1.970 334 A HA 0.043 4.364 4.320 0.002 0.000 0.216 334 A C 0.458 178.403 177.584 0.602 0.000 1.170 334 A CA 0.630 52.957 52.037 0.483 0.000 0.645 334 A CB -0.307 18.832 19.000 0.231 0.000 0.816 334 A HN 0.663 nan 8.150 nan 0.000 0.447 335 L N 1.618 123.167 121.223 0.544 0.000 2.276 335 L HA 0.461 4.802 4.340 0.002 0.000 0.286 335 L C -2.689 174.354 176.870 0.289 0.000 1.024 335 L CA -2.393 52.652 54.840 0.342 0.000 0.826 335 L CB 1.736 43.929 42.059 0.224 0.000 1.211 335 L HN -0.062 nan 8.230 nan 0.000 0.422 336 P HA 0.364 nan 4.420 nan 0.000 0.288 336 P C -1.413 175.804 177.300 -0.138 0.000 1.363 336 P CA -0.316 62.659 63.100 -0.208 0.000 0.837 336 P CB 1.314 32.508 31.700 -0.843 0.000 0.981 337 A N 4.476 127.229 122.820 -0.112 0.000 2.409 337 A HA 0.444 4.765 4.320 0.002 0.000 0.300 337 A C -0.277 177.091 177.584 -0.359 0.000 1.273 337 A CA -0.676 51.225 52.037 -0.227 0.000 0.774 337 A CB 0.772 19.672 19.000 -0.167 0.000 1.144 337 A HN 0.300 nan 8.150 nan 0.000 0.472 338 V N 2.814 122.325 119.914 -0.673 0.000 2.555 338 V HA 0.317 4.439 4.120 0.002 0.000 0.286 338 V C 1.242 176.915 176.094 -0.701 0.000 1.044 338 V CA 1.097 62.953 62.300 -0.739 0.000 1.026 338 V CB 1.300 32.492 31.823 -1.053 0.000 0.981 338 V HN 1.127 nan 8.190 nan 0.000 0.480 339 S N 1.657 117.163 115.700 -0.323 0.000 2.787 339 S HA 0.057 4.528 4.470 0.002 0.000 0.255 339 S C 0.723 175.315 174.600 -0.015 0.000 1.051 339 S CA 0.123 58.229 58.200 -0.156 0.000 1.124 339 S CB -0.332 62.808 63.200 -0.100 0.000 1.104 339 S HN 0.909 nan 8.310 nan 0.000 0.623 340 N N 0.370 119.070 118.700 0.001 0.000 2.200 340 N HA 0.333 5.074 4.740 0.002 0.000 0.224 340 N C 0.041 175.616 175.510 0.108 0.000 1.179 340 N CA -0.530 52.565 53.050 0.076 0.000 0.877 340 N CB 0.201 38.740 38.487 0.087 0.000 1.072 340 N HN 0.252 nan 8.380 nan 0.000 0.519 341 M N 1.303 120.979 119.600 0.125 0.000 2.359 341 M HA 0.332 4.813 4.480 0.002 0.000 0.322 341 M C -0.590 175.856 176.300 0.243 0.000 1.166 341 M CA -0.836 54.571 55.300 0.178 0.000 1.067 341 M CB 2.313 35.038 32.600 0.209 0.000 1.523 341 M HN 0.136 nan 8.290 nan 0.000 0.467 342 L N 2.770 124.115 121.223 0.204 0.000 2.295 342 L HA 0.544 4.885 4.340 0.002 0.000 0.285 342 L C -1.387 175.593 176.870 0.182 0.000 1.035 342 L CA -0.936 54.012 54.840 0.180 0.000 0.806 342 L CB 1.195 43.313 42.059 0.098 0.000 1.214 342 L HN 0.598 nan 8.230 nan 0.000 0.426 343 L N 5.210 126.534 121.223 0.169 0.000 2.272 343 L HA 0.458 4.799 4.340 0.002 0.000 0.289 343 L C -0.502 176.381 176.870 0.022 0.000 1.032 343 L CA 0.224 55.033 54.840 -0.052 0.000 0.810 343 L CB 1.159 43.148 42.059 -0.117 0.000 1.205 343 L HN 0.635 nan 8.230 nan 0.000 0.422 344 E N 6.682 126.810 120.200 -0.119 0.000 2.133 344 E HA 0.396 4.747 4.350 0.002 0.000 0.274 344 E C -1.566 174.950 176.600 -0.139 0.000 0.930 344 E CA -0.401 55.956 56.400 -0.072 0.000 0.770 344 E CB 1.027 30.680 29.700 -0.078 0.000 1.104 344 E HN 0.736 nan 8.360 nan 0.000 0.403 345 I N 2.616 123.121 120.570 -0.107 0.000 2.500 345 I HA 0.273 4.444 4.170 0.002 0.000 0.286 345 I C 0.761 176.659 176.117 -0.366 0.000 1.063 345 I CA -0.693 60.406 61.300 -0.335 0.000 1.062 345 I CB 2.006 39.747 38.000 -0.432 0.000 1.223 345 I HN 0.776 nan 8.210 nan 0.000 0.435 346 G N 4.150 112.737 108.800 -0.355 0.000 2.305 346 G HA2 -0.129 3.833 3.960 0.002 0.000 0.287 346 G HA3 -0.129 3.833 3.960 0.002 0.000 0.287 346 G C 1.037 175.999 174.900 0.104 0.000 1.036 346 G CA 0.712 45.789 45.100 -0.039 0.000 0.887 346 G HN 1.571 nan 8.290 nan 0.000 0.505 347 G N -1.891 106.921 108.800 0.021 0.000 2.234 347 G HA2 -0.270 3.691 3.960 0.002 0.000 0.260 347 G HA3 -0.270 3.691 3.960 0.002 0.000 0.260 347 G C 0.579 175.443 174.900 -0.060 0.000 0.987 347 G CA 0.628 45.741 45.100 0.022 0.000 0.625 347 G HN 1.342 nan 8.290 nan 0.000 0.532 348 L N 0.809 121.947 121.223 -0.142 0.000 2.371 348 L HA 0.552 4.893 4.340 0.002 0.000 0.272 348 L C 0.371 177.031 176.870 -0.350 0.000 1.124 348 L CA -0.229 54.405 54.840 -0.344 0.000 0.816 348 L CB 0.928 42.676 42.059 -0.518 0.000 1.129 348 L HN 0.220 nan 8.230 nan 0.000 0.448 349 E N 2.631 122.531 120.200 -0.500 0.000 2.199 349 E HA 0.398 4.749 4.350 0.002 0.000 0.265 349 E C -1.549 174.754 176.600 -0.495 0.000 0.882 349 E CA -0.467 55.735 56.400 -0.329 0.000 0.759 349 E CB 1.859 31.457 29.700 -0.169 0.000 1.148 349 E HN 0.254 nan 8.360 nan 0.000 0.412 350 F N 1.788 121.708 119.950 -0.051 0.000 2.325 350 F HA 0.122 4.650 4.527 0.002 0.000 0.369 350 F C 1.422 177.260 175.800 0.063 0.000 1.095 350 F CA -0.576 57.422 58.000 -0.003 0.000 1.082 350 F CB 1.296 40.276 39.000 -0.033 0.000 1.289 350 F HN 0.424 nan 8.300 nan 0.000 0.462 351 S N 1.238 117.050 115.700 0.187 0.000 2.453 351 S HA 0.258 4.730 4.470 0.002 0.000 0.231 351 S C 0.813 175.546 174.600 0.221 0.000 1.005 351 S CA 0.313 58.616 58.200 0.172 0.000 0.949 351 S CB 0.081 63.361 63.200 0.133 0.000 0.774 351 S HN 0.505 nan 8.310 nan 0.000 0.510 352 A N 0.597 123.592 122.820 0.291 0.000 2.340 352 A HA 0.837 5.159 4.320 0.002 0.000 0.297 352 A C -0.184 177.657 177.584 0.430 0.000 1.195 352 A CA -0.238 52.000 52.037 0.336 0.000 0.769 352 A CB 1.021 20.193 19.000 0.286 0.000 1.163 352 A HN 0.943 nan 8.150 nan 0.000 0.472 353 A N 4.243 127.272 122.820 0.348 0.000 3.399 353 A HA 0.624 4.945 4.320 0.002 0.000 0.262 353 A C -3.070 174.699 177.584 0.309 0.000 1.145 353 A CA -0.904 51.307 52.037 0.289 0.000 0.916 353 A CB 0.406 19.571 19.000 0.276 0.000 1.360 353 A HN 0.510 nan 8.150 nan 0.000 0.628 354 P HA 0.515 nan 4.420 nan 0.000 0.271 354 P C -0.795 176.544 177.300 0.065 0.000 1.216 354 P CA 0.265 63.355 63.100 -0.017 0.000 0.776 354 P CB 0.423 32.058 31.700 -0.109 0.000 0.881 355 F N -0.688 119.221 119.950 -0.070 0.000 2.601 355 F HA 0.756 5.284 4.527 0.002 0.000 0.309 355 F C -0.804 174.929 175.800 -0.111 0.000 1.089 355 F CA -1.127 56.838 58.000 -0.058 0.000 0.940 355 F CB 1.609 40.466 39.000 -0.239 0.000 1.273 355 F HN 0.400 nan 8.300 nan 0.000 0.450 356 S N 0.577 116.364 115.700 0.145 0.000 2.556 356 S HA 0.954 5.425 4.470 0.002 0.000 0.271 356 S C -0.742 173.821 174.600 -0.061 0.000 1.135 356 S CA -0.161 58.056 58.200 0.028 0.000 0.858 356 S CB 1.538 64.830 63.200 0.152 0.000 1.114 356 S HN 1.479 nan 8.310 nan 0.000 0.468 357 G N 0.136 108.850 108.800 -0.143 0.000 3.382 357 G HA2 0.727 4.689 3.960 0.002 0.000 0.183 357 G HA3 0.727 4.689 3.960 0.002 0.000 0.183 357 G C -1.420 173.491 174.900 0.018 0.000 1.246 357 G CA -0.358 44.608 45.100 -0.223 0.000 0.828 357 G HN 1.085 nan 8.290 nan 0.000 0.728 358 W N -1.407 119.900 121.300 0.012 0.000 2.975 358 W HA 0.818 5.479 4.660 0.002 0.000 0.342 358 W C -1.576 174.943 176.519 -0.001 0.000 1.168 358 W CA -2.160 55.207 57.345 0.037 0.000 1.141 358 W CB 0.462 29.987 29.460 0.108 0.000 1.445 358 W HN 0.382 nan 8.180 nan 0.000 0.560 359 Y N 2.585 123.074 120.300 0.314 0.000 2.397 359 Y HA 0.241 4.792 4.550 0.002 0.000 0.335 359 Y C 0.873 176.842 175.900 0.115 0.000 1.213 359 Y CA -0.439 57.726 58.100 0.109 0.000 1.391 359 Y CB 1.074 39.502 38.460 -0.052 0.000 1.293 359 Y HN 0.440 nan 8.280 nan 0.000 0.557 360 M N 2.219 121.969 119.600 0.250 0.000 2.209 360 M HA 0.193 4.674 4.480 0.002 0.000 0.355 360 M C 0.995 177.309 176.300 0.023 0.000 1.171 360 M CA -0.280 55.102 55.300 0.136 0.000 1.069 360 M CB 1.136 33.793 32.600 0.095 0.000 1.622 360 M HN 0.834 nan 8.290 nan 0.000 0.459 361 S N 1.199 116.869 115.700 -0.050 0.000 2.400 361 S HA -0.172 4.299 4.470 0.002 0.000 0.232 361 S C 1.490 175.971 174.600 -0.198 0.000 1.025 361 S CA 1.984 60.074 58.200 -0.185 0.000 0.993 361 S CB -1.276 61.845 63.200 -0.132 0.000 0.808 361 S HN 0.926 nan 8.310 nan 0.000 0.478 362 T N 0.168 114.641 114.554 -0.135 0.000 2.962 362 T HA -0.020 4.332 4.350 0.002 0.000 0.270 362 T C 1.531 176.106 174.700 -0.210 0.000 1.088 362 T CA 1.173 63.150 62.100 -0.205 0.000 1.127 362 T CB -0.554 68.154 68.868 -0.266 0.000 0.883 362 T HN 0.589 nan 8.240 nan 0.000 0.493 363 E N 0.979 121.080 120.200 -0.165 0.000 2.085 363 E HA -0.049 4.302 4.350 0.002 0.000 0.194 363 E C 2.044 178.432 176.600 -0.354 0.000 0.994 363 E CA 1.441 57.754 56.400 -0.146 0.000 0.801 363 E CB -0.318 29.432 29.700 0.084 0.000 0.743 363 E HN 0.593 nan 8.360 nan 0.000 0.453 364 I N 0.172 120.389 120.570 -0.588 0.000 2.296 364 I HA -0.062 4.109 4.170 0.002 0.000 0.242 364 I C 2.572 178.359 176.117 -0.550 0.000 1.087 364 I CA 1.005 61.769 61.300 -0.893 0.000 1.393 364 I CB -0.445 36.882 38.000 -1.122 0.000 1.093 364 I HN 0.105 nan 8.210 nan 0.000 0.421 365 G N 0.002 108.578 108.800 -0.374 0.000 2.408 365 G HA2 -0.140 3.822 3.960 0.002 0.000 0.217 365 G HA3 -0.140 3.822 3.960 0.002 0.000 0.217 365 G C 1.607 176.408 174.900 -0.164 0.000 1.150 365 G CA 1.395 46.364 45.100 -0.217 0.000 0.776 365 G HN 0.288 nan 8.290 nan 0.000 0.542 366 T N -0.055 114.382 114.554 -0.195 0.000 2.990 366 T HA 0.106 4.457 4.350 0.002 0.000 0.237 366 T C 2.521 177.131 174.700 -0.150 0.000 1.009 366 T CA 0.189 62.193 62.100 -0.159 0.000 1.195 366 T CB 0.069 68.825 68.868 -0.187 0.000 0.885 366 T HN -0.008 nan 8.240 nan 0.000 0.424 367 R N 2.045 122.439 120.500 -0.176 0.000 2.055 367 R HA 0.126 4.468 4.340 0.002 0.000 0.228 367 R C 2.144 178.356 176.300 -0.148 0.000 1.143 367 R CA 1.134 57.144 56.100 -0.150 0.000 0.945 367 R CB -1.169 29.049 30.300 -0.138 0.000 0.841 367 R HN 0.329 nan 8.270 nan 0.000 0.429 368 N N 0.899 119.465 118.700 -0.222 0.000 2.142 368 N HA -0.072 4.669 4.740 0.002 0.000 0.186 368 N C 1.963 177.440 175.510 -0.056 0.000 1.023 368 N CA 1.053 53.980 53.050 -0.204 0.000 0.852 368 N CB -0.172 37.905 38.487 -0.683 0.000 0.998 368 N HN 0.197 nan 8.380 nan 0.000 0.424 369 L N -0.877 120.264 121.223 -0.136 0.000 2.354 369 L HA 0.105 4.446 4.340 0.002 0.000 0.212 369 L C 1.485 178.397 176.870 0.069 0.000 1.091 369 L CA 0.347 55.196 54.840 0.014 0.000 0.828 369 L CB 0.189 42.224 42.059 -0.039 0.000 0.973 369 L HN 0.142 nan 8.230 nan 0.000 0.461 370 C N -1.553 117.748 119.300 0.003 0.000 2.865 370 C HA 0.150 4.611 4.460 0.002 0.000 0.280 370 C C 0.736 175.729 174.990 0.005 0.000 1.255 370 C CA -0.904 58.124 59.018 0.018 0.000 1.705 370 C CB -0.301 27.434 27.740 -0.007 0.000 2.080 370 C HN 0.310 nan 8.230 nan 0.000 0.591 371 D N 2.596 122.973 120.400 -0.038 0.000 2.525 371 D HA 0.038 4.679 4.640 0.002 0.000 0.235 371 D C -1.471 174.830 176.300 0.002 0.000 1.137 371 D CA -0.843 53.122 54.000 -0.059 0.000 0.868 371 D CB 0.527 41.162 40.800 -0.275 0.000 1.180 371 D HN 0.182 nan 8.370 nan 0.000 0.465 372 P HA -0.091 nan 4.420 nan 0.000 0.225 372 P C 0.652 178.048 177.300 0.160 0.000 1.156 372 P CA 1.015 64.196 63.100 0.136 0.000 0.787 372 P CB 0.015 31.801 31.700 0.143 0.000 0.802 373 H N -2.339 116.743 119.070 0.021 0.000 2.519 373 H HA 0.353 4.910 4.556 0.002 0.000 0.289 373 H C 0.811 176.149 175.328 0.016 0.000 1.040 373 H CA -0.170 55.887 56.048 0.015 0.000 1.165 373 H CB -0.037 29.733 29.762 0.015 0.000 1.462 373 H HN -0.049 nan 8.280 nan 0.000 0.555 374 R N -0.168 120.224 120.500 -0.179 0.000 2.769 374 R HA 0.182 4.523 4.340 0.002 0.000 0.117 374 R C 1.085 177.354 176.300 -0.052 0.000 1.152 374 R CA -0.686 55.346 56.100 -0.113 0.000 0.887 374 R CB -0.841 29.417 30.300 -0.070 0.000 1.099 374 R HN 0.103 nan 8.270 nan 0.000 0.398 375 Y N 1.706 122.029 120.300 0.038 0.000 2.421 375 Y HA -0.031 4.520 4.550 0.002 0.000 0.292 375 Y C 0.784 176.715 175.900 0.053 0.000 1.136 375 Y CA 1.278 59.418 58.100 0.065 0.000 1.255 375 Y CB -0.167 38.374 38.460 0.135 0.000 0.991 375 Y HN 0.542 nan 8.280 nan 0.000 0.552 376 N N 0.948 119.746 118.700 0.163 0.000 2.714 376 N HA -0.225 4.516 4.740 0.002 0.000 0.253 376 N C 0.475 176.068 175.510 0.138 0.000 1.024 376 N CA 0.428 53.548 53.050 0.117 0.000 0.726 376 N CB -1.060 37.478 38.487 0.085 0.000 0.908 376 N HN 0.640 nan 8.380 nan 0.000 0.542 377 I N -3.288 117.376 120.570 0.156 0.000 3.793 377 I HA 0.018 4.189 4.170 0.002 0.000 0.315 377 I C 1.800 178.010 176.117 0.155 0.000 1.275 377 I CA -0.396 60.993 61.300 0.148 0.000 1.214 377 I CB -0.018 38.072 38.000 0.150 0.000 1.018 377 I HN 0.077 nan 8.210 nan 0.000 0.439 378 L N 2.026 123.353 121.223 0.174 0.000 1.990 378 L HA -0.246 4.095 4.340 0.002 0.000 0.213 378 L C 2.653 179.723 176.870 0.334 0.000 1.072 378 L CA 2.410 57.389 54.840 0.233 0.000 0.755 378 L CB -1.035 41.141 42.059 0.195 0.000 0.889 378 L HN 0.574 nan 8.230 nan 0.000 0.432 379 E N -1.049 119.340 120.200 0.315 0.000 2.051 379 E HA -0.239 4.112 4.350 0.002 0.000 0.192 379 E C 1.767 178.394 176.600 0.044 0.000 0.991 379 E CA 1.493 58.000 56.400 0.178 0.000 0.799 379 E CB -0.044 29.706 29.700 0.083 0.000 0.748 379 E HN 0.460 nan 8.360 nan 0.000 0.449 380 D N 0.174 120.605 120.400 0.052 0.000 2.106 380 D HA -0.172 4.469 4.640 0.002 0.000 0.191 380 D C 2.103 178.395 176.300 -0.013 0.000 0.997 380 D CA 1.609 55.608 54.000 -0.002 0.000 0.834 380 D CB -0.399 40.411 40.800 0.016 0.000 0.956 380 D HN 0.146 nan 8.370 nan 0.000 0.448 381 V N 1.389 121.350 119.914 0.078 0.000 2.343 381 V HA -0.241 3.880 4.120 0.002 0.000 0.247 381 V C 2.528 178.699 176.094 0.128 0.000 1.051 381 V CA 1.825 64.219 62.300 0.156 0.000 1.036 381 V CB -0.868 31.126 31.823 0.286 0.000 0.654 381 V HN 0.196 nan 8.190 nan 0.000 0.451 382 A N -0.260 122.651 122.820 0.151 0.000 1.902 382 A HA -0.167 4.155 4.320 0.002 0.000 0.217 382 A C 2.408 179.967 177.584 -0.042 0.000 1.181 382 A CA 2.133 54.252 52.037 0.136 0.000 0.623 382 A CB -0.712 18.446 19.000 0.265 0.000 0.818 382 A HN 0.332 nan 8.150 nan 0.000 0.443 383 V N -0.852 118.984 119.914 -0.128 0.000 2.343 383 V HA -0.311 3.810 4.120 0.002 0.000 0.247 383 V C 2.652 178.587 176.094 -0.265 0.000 1.051 383 V CA 2.004 64.187 62.300 -0.194 0.000 1.036 383 V CB -1.007 30.703 31.823 -0.189 0.000 0.654 383 V HN 0.719 nan 8.190 nan 0.000 0.451 384 C N -0.404 118.670 119.300 -0.376 0.000 2.413 384 C HA -0.199 4.262 4.460 0.002 0.000 0.277 384 C C 2.689 177.216 174.990 -0.772 0.000 1.265 384 C CA 1.198 59.733 59.018 -0.806 0.000 1.752 384 C CB -1.010 25.948 27.740 -1.304 0.000 1.998 384 C HN 0.529 nan 8.230 nan 0.000 0.489 385 M N -0.128 119.297 119.600 -0.291 0.000 2.619 385 M HA 0.001 4.482 4.480 0.002 0.000 0.251 385 M C 0.644 176.936 176.300 -0.012 0.000 1.106 385 M CA 0.958 56.281 55.300 0.038 0.000 1.086 385 M CB -0.357 32.364 32.600 0.200 0.000 1.465 385 M HN 0.271 nan 8.290 nan 0.000 0.506 386 D N 1.270 121.606 120.400 -0.107 0.000 2.800 386 D HA -0.153 4.488 4.640 0.002 0.000 0.232 386 D C -0.771 175.503 176.300 -0.043 0.000 1.137 386 D CA 0.471 54.418 54.000 -0.087 0.000 0.718 386 D CB -1.042 39.716 40.800 -0.070 0.000 1.084 386 D HN 0.295 nan 8.370 nan 0.000 0.432 387 L N -0.246 120.959 121.223 -0.031 0.000 2.468 387 L HA 0.359 4.700 4.340 0.002 0.000 0.254 387 L C 0.968 177.793 176.870 -0.075 0.000 1.171 387 L CA -0.648 54.197 54.840 0.008 0.000 0.809 387 L CB 0.442 42.569 42.059 0.113 0.000 1.155 387 L HN 0.024 nan 8.230 nan 0.000 0.473 388 D N -0.312 120.064 120.400 -0.040 0.000 2.365 388 D HA 0.090 4.731 4.640 0.002 0.000 0.237 388 D C 0.431 176.573 176.300 -0.263 0.000 1.190 388 D CA -0.140 53.799 54.000 -0.102 0.000 0.867 388 D CB 1.091 41.882 40.800 -0.016 0.000 1.050 388 D HN 0.409 nan 8.370 nan 0.000 0.491 389 T N 3.594 117.845 114.554 -0.505 0.000 3.129 389 T HA 0.048 4.399 4.350 0.002 0.000 0.251 389 T C 1.748 176.186 174.700 -0.437 0.000 1.117 389 T CA 0.077 61.580 62.100 -0.996 0.000 1.034 389 T CB 0.107 68.325 68.868 -1.084 0.000 0.968 389 T HN 0.358 nan 8.240 nan 0.000 0.526 390 R N 0.929 121.314 120.500 -0.192 0.000 2.148 390 R HA 0.047 4.388 4.340 0.002 0.000 0.227 390 R C 1.097 177.424 176.300 0.045 0.000 1.103 390 R CA 0.790 56.854 56.100 -0.060 0.000 0.983 390 R CB 0.053 30.329 30.300 -0.040 0.000 0.874 390 R HN 0.175 nan 8.270 nan 0.000 0.451 391 T N -1.525 113.104 114.554 0.125 0.000 2.916 391 T HA 0.119 4.470 4.350 0.002 0.000 0.305 391 T C 1.027 175.921 174.700 0.323 0.000 1.119 391 T CA -0.531 61.679 62.100 0.184 0.000 1.008 391 T CB 1.896 70.830 68.868 0.110 0.000 1.129 391 T HN 0.194 nan 8.240 nan 0.000 0.480 392 T N 0.686 115.370 114.554 0.218 0.000 2.821 392 T HA -0.089 4.263 4.350 0.002 0.000 0.267 392 T C 2.098 176.841 174.700 0.071 0.000 1.046 392 T CA 1.719 63.891 62.100 0.120 0.000 1.139 392 T CB -0.713 68.181 68.868 0.043 0.000 0.871 392 T HN 0.684 nan 8.240 nan 0.000 0.454 393 S N 2.310 118.061 115.700 0.086 0.000 2.474 393 S HA -0.074 4.397 4.470 0.002 0.000 0.235 393 S C 2.174 176.819 174.600 0.074 0.000 0.997 393 S CA 0.876 59.111 58.200 0.058 0.000 0.949 393 S CB -0.863 62.367 63.200 0.049 0.000 0.766 393 S HN 0.759 nan 8.310 nan 0.000 0.517 394 S N 1.908 117.687 115.700 0.132 0.000 2.555 394 S HA 0.152 4.623 4.470 0.002 0.000 0.230 394 S C 0.971 175.650 174.600 0.131 0.000 0.978 394 S CA 0.324 58.612 58.200 0.146 0.000 0.934 394 S CB -1.060 62.262 63.200 0.204 0.000 0.766 394 S HN 0.630 nan 8.310 nan 0.000 0.533 395 L N 0.579 121.839 121.223 0.062 0.000 3.717 395 L HA -0.180 4.162 4.340 0.002 0.000 0.414 395 L C 1.619 178.489 176.870 -0.001 0.000 1.228 395 L CA 0.727 55.547 54.840 -0.034 0.000 0.918 395 L CB -2.522 39.531 42.059 -0.010 0.000 1.865 395 L HN 0.749 nan 8.230 nan 0.000 0.922 396 W N -0.084 121.228 121.300 0.021 0.000 2.374 396 W HA -0.128 4.533 4.660 0.001 0.000 0.288 396 W C 1.711 178.248 176.519 0.031 0.000 1.218 396 W CA 1.225 58.585 57.345 0.025 0.000 1.245 396 W CB -0.636 28.835 29.460 0.019 0.000 1.126 396 W HN 0.289 nan 8.180 nan 0.000 0.545 397 K N 1.139 121.130 120.400 -0.681 0.000 2.025 397 K HA -0.150 4.172 4.320 0.002 0.000 0.207 397 K C 1.535 178.003 176.600 -0.221 0.000 1.049 397 K CA 2.299 58.214 56.287 -0.621 0.000 0.933 397 K CB -0.390 31.578 32.500 -0.886 0.000 0.714 397 K HN 0.032 nan 8.250 nan 0.000 0.438 398 D N 0.819 121.108 120.400 -0.186 0.000 2.117 398 D HA -0.133 4.508 4.640 0.002 0.000 0.197 398 D C 1.707 177.999 176.300 -0.013 0.000 0.987 398 D CA 1.228 55.177 54.000 -0.086 0.000 0.829 398 D CB 0.029 40.786 40.800 -0.073 0.000 0.961 398 D HN 0.120 nan 8.370 nan 0.000 0.460 399 K N 0.434 120.851 120.400 0.027 0.000 2.025 399 K HA -0.011 4.310 4.320 0.002 0.000 0.207 399 K C 2.247 178.912 176.600 0.109 0.000 1.049 399 K CA 1.113 57.447 56.287 0.079 0.000 0.933 399 K CB -0.182 32.386 32.500 0.113 0.000 0.714 399 K HN 0.095 nan 8.250 nan 0.000 0.438 400 A N 1.609 124.516 122.820 0.145 0.000 1.902 400 A HA -0.129 4.192 4.320 0.002 0.000 0.217 400 A C 2.387 180.055 177.584 0.140 0.000 1.181 400 A CA 1.873 54.023 52.037 0.187 0.000 0.623 400 A CB -0.715 18.437 19.000 0.252 0.000 0.818 400 A HN 0.344 nan 8.150 nan 0.000 0.443 401 A N -0.463 122.400 122.820 0.071 0.000 1.908 401 A HA -0.061 4.260 4.320 0.002 0.000 0.218 401 A C 2.235 179.838 177.584 0.031 0.000 1.181 401 A CA 1.953 54.010 52.037 0.032 0.000 0.627 401 A CB -1.032 17.950 19.000 -0.030 0.000 0.818 401 A HN 0.433 nan 8.150 nan 0.000 0.445 402 V N 0.350 120.287 119.914 0.038 0.000 2.343 402 V HA -0.224 3.897 4.120 0.002 0.000 0.247 402 V C 2.529 178.661 176.094 0.063 0.000 1.051 402 V CA 2.157 64.485 62.300 0.047 0.000 1.036 402 V CB -0.753 31.104 31.823 0.056 0.000 0.654 402 V HN 0.525 nan 8.190 nan 0.000 0.451 403 E N -0.109 120.149 120.200 0.097 0.000 2.150 403 E HA -0.116 4.235 4.350 0.002 0.000 0.193 403 E C 2.106 178.747 176.600 0.068 0.000 0.985 403 E CA 1.118 57.595 56.400 0.129 0.000 0.814 403 E CB -0.282 29.481 29.700 0.105 0.000 0.752 403 E HN 0.596 nan 8.360 nan 0.000 0.466 404 I N 1.251 121.884 120.570 0.105 0.000 2.202 404 I HA -0.271 3.900 4.170 0.002 0.000 0.242 404 I C 1.760 177.874 176.117 -0.005 0.000 1.091 404 I CA 1.029 62.397 61.300 0.114 0.000 1.368 404 I CB -0.287 37.832 38.000 0.199 0.000 1.058 404 I HN 0.035 nan 8.210 nan 0.000 0.410 405 N N 0.611 119.300 118.700 -0.018 0.000 2.166 405 N HA -0.198 4.543 4.740 0.002 0.000 0.186 405 N C 1.694 177.171 175.510 -0.056 0.000 1.019 405 N CA 0.978 53.997 53.050 -0.051 0.000 0.856 405 N CB -0.228 38.238 38.487 -0.035 0.000 0.993 405 N HN 0.149 nan 8.380 nan 0.000 0.426 406 L N 0.848 122.037 121.223 -0.057 0.000 2.017 406 L HA -0.077 4.264 4.340 0.002 0.000 0.208 406 L C 2.061 178.814 176.870 -0.195 0.000 1.073 406 L CA 1.594 56.364 54.840 -0.117 0.000 0.745 406 L CB -0.942 41.029 42.059 -0.145 0.000 0.894 406 L HN 0.179 nan 8.230 nan 0.000 0.432 407 A N -1.235 121.418 122.820 -0.278 0.000 1.917 407 A HA -0.197 4.125 4.320 0.002 0.000 0.219 407 A C 2.284 179.810 177.584 -0.098 0.000 1.182 407 A CA 2.205 54.035 52.037 -0.345 0.000 0.633 407 A CB -1.187 17.330 19.000 -0.805 0.000 0.819 407 A HN 0.323 nan 8.150 nan 0.000 0.448 408 V N -0.129 119.746 119.914 -0.064 0.000 2.261 408 V HA -0.273 3.848 4.120 0.002 0.000 0.246 408 V C 2.585 178.691 176.094 0.021 0.000 1.047 408 V CA 2.051 64.348 62.300 -0.006 0.000 1.015 408 V CB -0.786 30.942 31.823 -0.158 0.000 0.642 408 V HN 0.575 nan 8.190 nan 0.000 0.446 409 L N -0.644 120.555 121.223 -0.039 0.000 1.970 409 L HA -0.252 4.089 4.340 0.002 0.000 0.212 409 L C 2.628 179.529 176.870 0.051 0.000 1.071 409 L CA 2.340 57.174 54.840 -0.010 0.000 0.751 409 L CB -0.848 41.200 42.059 -0.019 0.000 0.889 409 L HN 0.468 nan 8.230 nan 0.000 0.432 410 H N -0.340 118.687 119.070 -0.072 0.000 2.289 410 H HA -0.187 4.370 4.556 0.002 0.000 0.296 410 H C 2.348 177.665 175.328 -0.019 0.000 1.091 410 H CA 2.184 58.182 56.048 -0.084 0.000 1.274 410 H CB -0.071 29.576 29.762 -0.192 0.000 1.364 410 H HN 0.195 nan 8.280 nan 0.000 0.490 411 S N -0.385 115.295 115.700 -0.033 0.000 2.356 411 S HA -0.125 4.346 4.470 0.002 0.000 0.223 411 S C 1.972 176.553 174.600 -0.032 0.000 1.032 411 S CA 1.262 59.426 58.200 -0.061 0.000 1.005 411 S CB -0.504 62.742 63.200 0.076 0.000 0.867 411 S HN 0.329 nan 8.310 nan 0.000 0.449 412 F N 1.947 121.839 119.950 -0.096 0.000 2.134 412 F HA -0.120 4.409 4.527 0.002 0.000 0.299 412 F C 2.675 178.420 175.800 -0.091 0.000 1.097 412 F CA 1.140 59.103 58.000 -0.061 0.000 1.264 412 F CB -0.706 38.281 39.000 -0.021 0.000 1.001 412 F HN 0.210 nan 8.300 nan 0.000 0.479 413 Q N -0.461 119.373 119.800 0.058 0.000 2.124 413 Q HA -0.199 4.142 4.340 0.002 0.000 0.202 413 Q C 2.260 178.192 176.000 -0.113 0.000 0.977 413 Q CA 1.370 57.152 55.803 -0.034 0.000 0.850 413 Q CB -0.430 28.282 28.738 -0.043 0.000 0.901 413 Q HN 0.360 nan 8.270 nan 0.000 0.429 414 L N -0.018 121.073 121.223 -0.220 0.000 2.046 414 L HA -0.119 4.222 4.340 0.002 0.000 0.208 414 L C 1.923 178.704 176.870 -0.148 0.000 1.077 414 L CA 1.636 56.337 54.840 -0.231 0.000 0.747 414 L CB -0.274 41.569 42.059 -0.360 0.000 0.896 414 L HN 0.138 nan 8.230 nan 0.000 0.432 415 A N -1.781 120.951 122.820 -0.147 0.000 2.238 415 A HA 0.028 4.349 4.320 0.002 0.000 0.208 415 A C 0.696 178.217 177.584 -0.106 0.000 1.177 415 A CA 0.031 51.987 52.037 -0.136 0.000 0.804 415 A CB -0.163 18.720 19.000 -0.195 0.000 0.823 415 A HN 0.356 nan 8.150 nan 0.000 0.482 416 K N -1.035 119.316 120.400 -0.081 0.000 3.125 416 K HA -0.118 4.203 4.320 0.002 0.000 0.268 416 K C -0.674 175.900 176.600 -0.044 0.000 1.078 416 K CA 0.770 57.023 56.287 -0.058 0.000 0.775 416 K CB -2.675 29.790 32.500 -0.057 0.000 1.253 416 K HN 0.298 nan 8.250 nan 0.000 0.486 417 V N 1.115 121.018 119.914 -0.018 0.000 2.495 417 V HA 0.202 4.323 4.120 0.002 0.000 0.298 417 V C 0.778 176.961 176.094 0.148 0.000 1.031 417 V CA -0.743 61.583 62.300 0.042 0.000 0.871 417 V CB 2.029 33.834 31.823 -0.030 0.000 0.988 417 V HN 0.293 nan 8.190 nan 0.000 0.432 418 T N 6.121 120.713 114.554 0.064 0.000 2.866 418 T HA 0.337 4.688 4.350 0.002 0.000 0.293 418 T C -0.292 174.473 174.700 0.107 0.000 1.005 418 T CA 0.880 62.938 62.100 -0.070 0.000 1.162 418 T CB -0.037 68.636 68.868 -0.325 0.000 0.968 418 T HN 0.521 nan 8.240 nan 0.000 0.530 419 I N 3.088 123.665 120.570 0.012 0.000 2.918 419 I HA 0.664 4.835 4.170 0.002 0.000 0.301 419 I C -1.535 174.610 176.117 0.046 0.000 1.312 419 I CA -0.839 60.502 61.300 0.069 0.000 1.007 419 I CB 2.179 40.150 38.000 -0.049 0.000 1.281 419 I HN 0.447 nan 8.210 nan 0.000 0.440 420 V N 5.579 125.578 119.914 0.141 0.000 2.709 420 V HA 0.572 4.693 4.120 0.002 0.000 0.308 420 V C -1.270 174.875 176.094 0.085 0.000 1.062 420 V CA -0.314 62.067 62.300 0.135 0.000 0.901 420 V CB 2.088 34.079 31.823 0.281 0.000 1.003 420 V HN 0.928 nan 8.190 nan 0.000 0.425 421 D N 3.981 124.406 120.400 0.042 0.000 2.358 421 D HA 0.188 4.829 4.640 0.002 0.000 0.244 421 D C 1.253 177.538 176.300 -0.026 0.000 1.163 421 D CA 0.181 54.186 54.000 0.008 0.000 0.945 421 D CB 0.478 41.251 40.800 -0.045 0.000 1.152 421 D HN 0.727 nan 8.370 nan 0.000 0.451 422 H N -0.202 118.796 119.070 -0.121 0.000 2.457 422 H HA -0.117 4.440 4.556 0.002 0.000 0.294 422 H C 0.998 176.207 175.328 -0.199 0.000 1.064 422 H CA 1.212 57.151 56.048 -0.182 0.000 1.330 422 H CB -0.553 29.051 29.762 -0.264 0.000 1.395 422 H HN 0.515 nan 8.280 nan 0.000 0.541 423 H N 1.388 120.235 119.070 -0.372 0.000 2.299 423 H HA 0.097 4.654 4.556 0.002 0.000 0.302 423 H C 2.563 177.863 175.328 -0.047 0.000 1.078 423 H CA 1.371 57.315 56.048 -0.174 0.000 1.323 423 H CB -0.430 29.205 29.762 -0.212 0.000 1.381 423 H HN 0.493 nan 8.280 nan 0.000 0.498 424 A N 1.532 124.394 122.820 0.069 0.000 1.908 424 A HA -0.126 4.195 4.320 0.002 0.000 0.218 424 A C 2.716 180.364 177.584 0.107 0.000 1.181 424 A CA 2.003 54.090 52.037 0.082 0.000 0.627 424 A CB -0.899 18.142 19.000 0.068 0.000 0.818 424 A HN 0.450 nan 8.150 nan 0.000 0.445 425 A N -0.357 122.525 122.820 0.103 0.000 1.902 425 A HA -0.100 4.222 4.320 0.002 0.000 0.217 425 A C 2.458 180.134 177.584 0.155 0.000 1.181 425 A CA 2.592 54.711 52.037 0.135 0.000 0.623 425 A CB -1.396 17.674 19.000 0.116 0.000 0.818 425 A HN 0.779 nan 8.150 nan 0.000 0.443 426 T N -2.707 111.921 114.554 0.124 0.000 2.857 426 T HA -0.068 4.283 4.350 0.002 0.000 0.266 426 T C 1.693 176.520 174.700 0.212 0.000 1.048 426 T CA 1.317 63.516 62.100 0.164 0.000 1.139 426 T CB -0.737 68.193 68.868 0.103 0.000 0.874 426 T HN 0.050 nan 8.240 nan 0.000 0.455 427 V N 2.840 122.852 119.914 0.164 0.000 2.332 427 V HA -0.182 3.939 4.120 0.002 0.000 0.248 427 V C 3.223 179.406 176.094 0.149 0.000 1.055 427 V CA 2.192 64.579 62.300 0.145 0.000 1.038 427 V CB -1.001 30.890 31.823 0.112 0.000 0.651 427 V HN 0.807 nan 8.190 nan 0.000 0.450 428 S N -0.522 115.276 115.700 0.163 0.000 2.406 428 S HA -0.173 4.298 4.470 0.002 0.000 0.228 428 S C 1.957 176.678 174.600 0.201 0.000 1.020 428 S CA 1.218 59.513 58.200 0.159 0.000 0.965 428 S CB -0.665 62.630 63.200 0.158 0.000 0.798 428 S HN 0.493 nan 8.310 nan 0.000 0.488 429 F N 2.499 122.509 119.950 0.099 0.000 2.134 429 F HA 0.017 4.545 4.527 0.002 0.000 0.299 429 F C 2.296 178.184 175.800 0.146 0.000 1.097 429 F CA 1.437 59.508 58.000 0.118 0.000 1.264 429 F CB -0.363 38.686 39.000 0.083 0.000 1.001 429 F HN 0.106 nan 8.300 nan 0.000 0.479 430 M N 0.174 119.851 119.600 0.129 0.000 2.108 430 M HA -0.224 4.257 4.480 0.002 0.000 0.261 430 M C 2.203 178.480 176.300 -0.038 0.000 1.066 430 M CA 1.666 56.985 55.300 0.030 0.000 1.107 430 M CB -1.323 31.342 32.600 0.109 0.000 1.356 430 M HN 0.093 nan 8.290 nan 0.000 0.406 431 K N -0.270 120.138 120.400 0.013 0.000 2.057 431 K HA -0.206 4.115 4.320 0.002 0.000 0.207 431 K C 1.952 178.536 176.600 -0.027 0.000 1.049 431 K CA 1.790 58.081 56.287 0.007 0.000 0.931 431 K CB -0.657 31.871 32.500 0.046 0.000 0.714 431 K HN 0.391 nan 8.250 nan 0.000 0.440 432 H N 0.111 119.091 119.070 -0.149 0.000 2.319 432 H HA -0.038 4.519 4.556 0.002 0.000 0.299 432 H C 1.708 176.878 175.328 -0.262 0.000 1.092 432 H CA 2.289 58.221 56.048 -0.193 0.000 1.302 432 H CB -0.228 29.382 29.762 -0.253 0.000 1.373 432 H HN 0.179 nan 8.280 nan 0.000 0.497 433 L N -0.275 120.677 121.223 -0.452 0.000 2.042 433 L HA -0.197 4.144 4.340 0.002 0.000 0.210 433 L C 2.334 179.060 176.870 -0.240 0.000 1.076 433 L CA 1.880 56.488 54.840 -0.386 0.000 0.749 433 L CB -0.506 41.379 42.059 -0.291 0.000 0.893 433 L HN 0.396 nan 8.230 nan 0.000 0.432 434 D N -0.106 120.195 120.400 -0.164 0.000 2.097 434 D HA -0.190 4.451 4.640 0.002 0.000 0.195 434 D C 1.930 178.163 176.300 -0.112 0.000 0.989 434 D CA 1.238 55.176 54.000 -0.103 0.000 0.827 434 D CB 0.080 40.845 40.800 -0.059 0.000 0.966 434 D HN 0.150 nan 8.370 nan 0.000 0.456 435 N N 0.458 119.081 118.700 -0.128 0.000 2.104 435 N HA -0.141 4.600 4.740 0.002 0.000 0.190 435 N C 1.595 177.023 175.510 -0.137 0.000 1.024 435 N CA 0.889 53.879 53.050 -0.100 0.000 0.853 435 N CB -0.253 38.200 38.487 -0.057 0.000 1.008 435 N HN 0.330 nan 8.380 nan 0.000 0.424 436 E N 0.449 120.487 120.200 -0.270 0.000 2.152 436 E HA -0.120 4.231 4.350 0.002 0.000 0.192 436 E C 1.884 178.394 176.600 -0.149 0.000 0.983 436 E CA 0.456 56.699 56.400 -0.263 0.000 0.818 436 E CB -0.115 29.320 29.700 -0.443 0.000 0.758 436 E HN 0.320 nan 8.360 nan 0.000 0.467 437 Q N 1.591 121.313 119.800 -0.131 0.000 2.030 437 Q HA -0.140 4.201 4.340 0.002 0.000 0.204 437 Q C 1.877 177.843 176.000 -0.058 0.000 0.986 437 Q CA 1.809 57.566 55.803 -0.076 0.000 0.843 437 Q CB -0.017 28.682 28.738 -0.066 0.000 0.904 437 Q HN 0.122 nan 8.270 nan 0.000 0.420 438 K N -0.652 119.714 120.400 -0.057 0.000 2.026 438 K HA -0.086 4.235 4.320 0.002 0.000 0.208 438 K C 2.042 178.622 176.600 -0.034 0.000 1.048 438 K CA 1.236 57.499 56.287 -0.039 0.000 0.929 438 K CB -0.268 32.213 32.500 -0.032 0.000 0.713 438 K HN 0.260 nan 8.250 nan 0.000 0.439 439 A N 0.997 123.796 122.820 -0.035 0.000 1.897 439 A HA -0.052 4.269 4.320 0.002 0.000 0.215 439 A C 1.878 179.447 177.584 -0.024 0.000 1.181 439 A CA 1.153 53.179 52.037 -0.017 0.000 0.620 439 A CB 0.028 19.031 19.000 0.005 0.000 0.821 439 A HN 0.151 nan 8.150 nan 0.000 0.443 440 R N -3.109 117.367 120.500 -0.041 0.000 2.556 440 R HA 0.222 4.563 4.340 0.002 0.000 0.276 440 R C 0.804 177.087 176.300 -0.028 0.000 0.931 440 R CA 0.632 56.712 56.100 -0.034 0.000 1.061 440 R CB 0.829 31.099 30.300 -0.049 0.000 1.432 440 R HN 0.734 nan 8.270 nan 0.000 0.547 441 G N 0.964 109.742 108.800 -0.036 0.000 2.149 441 G HA2 -0.177 3.784 3.960 0.002 0.000 0.235 441 G HA3 -0.177 3.784 3.960 0.002 0.000 0.235 441 G C 0.172 175.070 174.900 -0.003 0.000 1.018 441 G CA 0.175 45.255 45.100 -0.034 0.000 0.728 441 G HN 0.720 nan 8.290 nan 0.000 0.508 442 G N -2.402 106.399 108.800 0.002 0.000 2.337 442 G HA2 0.550 4.511 3.960 0.002 0.000 0.298 442 G HA3 0.550 4.511 3.960 0.002 0.000 0.298 442 G C -0.812 174.106 174.900 0.029 0.000 1.335 442 G CA 0.423 45.555 45.100 0.054 0.000 0.875 442 G HN 1.994 nan 8.290 nan 0.000 0.579 443 C N 1.842 121.184 119.300 0.069 0.000 2.817 443 C HA 0.719 5.180 4.460 0.002 0.000 0.385 443 C C -2.594 172.371 174.990 -0.041 0.000 1.050 443 C CA -1.139 57.868 59.018 -0.018 0.000 1.245 443 C CB 1.277 28.951 27.740 -0.111 0.000 1.706 443 C HN 0.717 nan 8.230 nan 0.000 0.488 444 P HA 0.422 nan 4.420 nan 0.000 0.271 444 P C -0.660 176.533 177.300 -0.179 0.000 1.226 444 P CA 0.574 63.295 63.100 -0.632 0.000 0.765 444 P CB 1.072 32.193 31.700 -0.965 0.000 0.835 445 A N 2.571 125.356 122.820 -0.058 0.000 2.517 445 A HA 0.429 4.750 4.320 0.002 0.000 0.297 445 A C -1.262 176.387 177.584 0.109 0.000 1.050 445 A CA -0.542 51.559 52.037 0.106 0.000 0.694 445 A CB 1.330 20.511 19.000 0.302 0.000 1.277 445 A HN 0.436 nan 8.150 nan 0.000 0.400 446 D N 1.888 122.344 120.400 0.094 0.000 2.454 446 D HA 0.178 4.819 4.640 0.002 0.000 0.225 446 D C 0.689 177.137 176.300 0.245 0.000 1.081 446 D CA -0.465 53.621 54.000 0.144 0.000 0.864 446 D CB 0.553 41.375 40.800 0.035 0.000 1.040 446 D HN 0.611 nan 8.370 nan 0.000 0.517 447 W N 4.269 125.624 121.300 0.092 0.000 2.338 447 W HA -0.174 4.487 4.660 0.002 0.000 0.304 447 W C 1.797 178.359 176.519 0.071 0.000 1.212 447 W CA 1.793 59.175 57.345 0.063 0.000 1.264 447 W CB 0.176 29.648 29.460 0.020 0.000 1.142 447 W HN 0.552 nan 8.180 nan 0.000 0.512 448 A N -1.154 121.960 122.820 0.491 0.000 2.015 448 A HA -0.141 4.180 4.320 0.002 0.000 0.219 448 A C 1.401 179.043 177.584 0.097 0.000 1.163 448 A CA 1.428 53.673 52.037 0.346 0.000 0.646 448 A CB -1.138 18.095 19.000 0.388 0.000 0.806 448 A HN 0.520 nan 8.150 nan 0.000 0.448 449 W N -0.786 120.493 121.300 -0.034 0.000 2.630 449 W HA 0.194 4.855 4.660 0.002 0.000 0.271 449 W C 1.842 178.253 176.519 -0.180 0.000 1.244 449 W CA -0.121 57.177 57.345 -0.078 0.000 1.353 449 W CB -0.121 29.320 29.460 -0.032 0.000 1.080 449 W HN 0.119 nan 8.180 nan 0.000 0.594 450 I N -0.015 120.523 120.570 -0.053 0.000 2.286 450 I HA -0.087 4.085 4.170 0.002 0.000 0.245 450 I C 0.697 176.615 176.117 -0.331 0.000 1.104 450 I CA 0.825 61.959 61.300 -0.277 0.000 1.397 450 I CB -1.548 36.215 38.000 -0.394 0.000 1.072 450 I HN -0.398 nan 8.210 nan 0.000 0.417 451 V N 3.967 123.601 119.914 -0.468 0.000 2.521 451 V HA 0.077 4.198 4.120 0.002 0.000 0.286 451 V C -1.875 174.041 176.094 -0.298 0.000 1.034 451 V CA -0.975 61.035 62.300 -0.483 0.000 1.045 451 V CB 0.185 31.463 31.823 -0.909 0.000 0.974 451 V HN 0.125 nan 8.190 nan 0.000 0.480 452 P HA 0.187 nan 4.420 nan 0.000 0.272 452 P C -1.944 175.229 177.300 -0.212 0.000 1.240 452 P CA -1.271 61.706 63.100 -0.205 0.000 0.791 452 P CB 0.087 31.668 31.700 -0.198 0.000 0.978 453 P HA 0.082 nan 4.420 nan 0.000 0.245 453 P C 0.080 177.269 177.300 -0.185 0.000 1.206 453 P CA 0.781 63.765 63.100 -0.194 0.000 0.781 453 P CB 0.119 31.701 31.700 -0.196 0.000 0.994 454 I N -5.954 114.467 120.570 -0.248 0.000 2.785 454 I HA 0.508 4.679 4.170 0.002 0.000 0.302 454 I C -0.075 175.923 176.117 -0.197 0.000 1.069 454 I CA -1.186 59.987 61.300 -0.213 0.000 1.045 454 I CB 1.979 39.837 38.000 -0.238 0.000 1.236 454 I HN -0.389 nan 8.210 nan 0.000 0.429 455 S N 2.330 117.971 115.700 -0.097 0.000 3.641 455 S HA -0.182 4.289 4.470 0.002 0.000 0.346 455 S C 1.349 175.926 174.600 -0.037 0.000 1.074 455 S CA 0.740 58.924 58.200 -0.025 0.000 1.026 455 S CB -1.687 61.573 63.200 0.100 0.000 0.908 455 S HN 1.271 nan 8.310 nan 0.000 0.479 456 G N 2.323 111.076 108.800 -0.078 0.000 2.631 456 G HA2 -0.325 3.636 3.960 0.002 0.000 0.219 456 G HA3 -0.325 3.636 3.960 0.002 0.000 0.219 456 G C 1.478 176.286 174.900 -0.153 0.000 1.214 456 G CA 1.612 46.684 45.100 -0.046 0.000 0.785 456 G HN 1.308 nan 8.290 nan 0.000 0.596 457 S N -0.169 115.195 115.700 -0.560 0.000 2.522 457 S HA 0.133 4.604 4.470 0.002 0.000 0.227 457 S C 1.976 176.508 174.600 -0.114 0.000 0.986 457 S CA 0.551 58.225 58.200 -0.876 0.000 0.929 457 S CB -0.030 62.382 63.200 -1.314 0.000 0.769 457 S HN 0.049 nan 8.310 nan 0.000 0.529 458 L N 2.657 123.866 121.223 -0.022 0.000 2.552 458 L HA 0.224 4.565 4.340 0.002 0.000 0.227 458 L C 1.327 178.325 176.870 0.213 0.000 1.146 458 L CA 0.707 55.621 54.840 0.123 0.000 0.858 458 L CB -1.238 40.920 42.059 0.165 0.000 0.969 458 L HN 0.610 nan 8.230 nan 0.000 0.451 459 T N -4.572 110.092 114.554 0.182 0.000 2.895 459 T HA 0.388 4.739 4.350 0.002 0.000 0.283 459 T C -1.760 173.100 174.700 0.265 0.000 1.014 459 T CA -1.930 60.294 62.100 0.208 0.000 1.037 459 T CB 1.969 70.910 68.868 0.121 0.000 1.006 459 T HN -0.169 nan 8.240 nan 0.000 0.468 460 P HA -0.061 nan 4.420 nan 0.000 0.221 460 P C 1.836 179.334 177.300 0.330 0.000 1.150 460 P CA 0.856 64.151 63.100 0.325 0.000 0.800 460 P CB -0.382 31.455 31.700 0.229 0.000 0.787 461 V N -3.734 116.318 119.914 0.230 0.000 2.626 461 V HA -0.192 3.929 4.120 0.002 0.000 0.252 461 V C 2.298 178.467 176.094 0.124 0.000 1.067 461 V CA 1.182 63.585 62.300 0.173 0.000 1.081 461 V CB -2.211 29.653 31.823 0.069 0.000 0.686 461 V HN -0.118 nan 8.190 nan 0.000 0.468 462 F N 1.871 121.771 119.950 -0.084 0.000 2.161 462 F HA -0.172 4.356 4.527 0.001 0.000 0.300 462 F C 2.407 178.300 175.800 0.155 0.000 1.089 462 F CA 2.258 60.210 58.000 -0.079 0.000 1.282 462 F CB -0.247 38.567 39.000 -0.310 0.000 1.010 462 F HN 0.302 nan 8.300 nan 0.000 0.485 463 H N -1.173 118.234 119.070 0.563 0.000 2.539 463 H HA 0.137 4.694 4.556 0.002 0.000 0.269 463 H C 0.218 175.807 175.328 0.435 0.000 0.980 463 H CA 0.167 56.508 56.048 0.489 0.000 1.152 463 H CB -0.099 29.920 29.762 0.429 0.000 1.407 463 H HN 0.240 nan 8.280 nan 0.000 0.564 464 Q N 1.935 122.022 119.800 0.478 0.000 2.325 464 Q HA 0.175 4.516 4.340 0.002 0.000 0.262 464 Q C -0.581 175.667 176.000 0.413 0.000 0.968 464 Q CA -0.438 55.600 55.803 0.391 0.000 0.877 464 Q CB 0.894 29.825 28.738 0.321 0.000 1.253 464 Q HN 0.222 nan 8.270 nan 0.000 0.448 465 E N 3.314 123.707 120.200 0.322 0.000 2.404 465 E HA 0.304 4.655 4.350 0.002 0.000 0.261 465 E C -0.470 176.274 176.600 0.240 0.000 1.074 465 E CA 0.274 56.817 56.400 0.238 0.000 0.917 465 E CB 0.817 30.636 29.700 0.198 0.000 0.965 465 E HN 0.597 nan 8.360 nan 0.000 0.433 466 M N 1.217 120.953 119.600 0.228 0.000 2.531 466 M HA 0.376 4.857 4.480 0.002 0.000 0.286 466 M C -1.317 175.099 176.300 0.194 0.000 1.232 466 M CA -0.978 54.465 55.300 0.239 0.000 0.877 466 M CB 2.407 35.203 32.600 0.327 0.000 1.726 466 M HN 0.148 nan 8.290 nan 0.000 0.463 467 V N 1.825 121.864 119.914 0.208 0.000 2.448 467 V HA 0.488 4.609 4.120 0.002 0.000 0.295 467 V C -0.731 175.500 176.094 0.229 0.000 1.025 467 V CA -0.716 61.739 62.300 0.258 0.000 0.859 467 V CB 1.735 33.772 31.823 0.357 0.000 0.988 467 V HN 0.806 nan 8.190 nan 0.000 0.431 468 N N 3.969 122.797 118.700 0.213 0.000 2.372 468 N HA 0.677 5.418 4.740 0.002 0.000 0.291 468 N C -1.196 174.424 175.510 0.184 0.000 1.024 468 N CA -0.374 52.717 53.050 0.069 0.000 0.873 468 N CB 1.379 39.907 38.487 0.068 0.000 1.206 468 N HN 0.668 nan 8.380 nan 0.000 0.486 469 Y N 0.232 120.555 120.300 0.039 0.000 2.750 469 Y HA 0.546 5.097 4.550 0.002 0.000 0.335 469 Y C -1.300 174.610 175.900 0.016 0.000 1.252 469 Y CA -1.226 56.891 58.100 0.027 0.000 1.064 469 Y CB 0.754 39.234 38.460 0.033 0.000 1.321 469 Y HN 0.200 nan 8.280 nan 0.000 0.451 470 I N 3.153 123.839 120.570 0.194 0.000 2.330 470 I HA 0.425 4.596 4.170 0.002 0.000 0.289 470 I C -0.777 175.416 176.117 0.127 0.000 1.001 470 I CA -0.406 60.945 61.300 0.085 0.000 1.193 470 I CB 1.051 39.085 38.000 0.057 0.000 1.345 470 I HN 0.410 nan 8.210 nan 0.000 0.461 471 L N 4.731 125.998 121.223 0.073 0.000 2.334 471 L HA 0.597 4.938 4.340 0.002 0.000 0.270 471 L C 0.088 176.968 176.870 0.017 0.000 1.018 471 L CA -0.570 54.315 54.840 0.074 0.000 0.811 471 L CB 1.960 44.062 42.059 0.072 0.000 1.271 471 L HN 0.492 nan 8.230 nan 0.000 0.443 472 S N 0.994 116.711 115.700 0.029 0.000 2.513 472 S HA 0.616 5.087 4.470 0.002 0.000 0.299 472 S C -2.579 172.044 174.600 0.039 0.000 1.087 472 S CA -1.452 56.753 58.200 0.008 0.000 1.012 472 S CB 1.746 64.963 63.200 0.029 0.000 1.044 472 S HN 0.231 nan 8.310 nan 0.000 0.485 473 P HA 0.335 nan 4.420 nan 0.000 0.266 473 P C -1.374 175.817 177.300 -0.181 0.000 1.193 473 P CA 0.007 63.030 63.100 -0.129 0.000 0.770 473 P CB 0.468 32.055 31.700 -0.188 0.000 0.836 474 A N 2.186 124.863 122.820 -0.240 0.000 2.515 474 A HA 0.680 5.001 4.320 0.002 0.000 0.298 474 A C -1.318 176.057 177.584 -0.349 0.000 1.059 474 A CA -0.507 51.394 52.037 -0.226 0.000 0.698 474 A CB 0.793 19.730 19.000 -0.105 0.000 1.289 474 A HN 0.298 nan 8.150 nan 0.000 0.404 475 F N 1.293 121.155 119.950 -0.148 0.000 2.396 475 F HA 0.633 5.161 4.527 0.002 0.000 0.343 475 F C 1.158 176.847 175.800 -0.184 0.000 1.104 475 F CA 0.410 58.310 58.000 -0.166 0.000 1.161 475 F CB 1.356 40.209 39.000 -0.246 0.000 1.146 475 F HN 0.526 nan 8.300 nan 0.000 0.522 476 R N 1.467 121.980 120.500 0.022 0.000 2.837 476 R HA 0.411 4.752 4.340 0.002 0.000 0.271 476 R C -1.533 174.678 176.300 -0.148 0.000 0.993 476 R CA -1.262 54.785 56.100 -0.088 0.000 0.931 476 R CB 1.699 31.993 30.300 -0.010 0.000 1.206 476 R HN 0.405 nan 8.270 nan 0.000 0.474 477 Y N 1.553 121.882 120.300 0.048 0.000 2.397 477 Y HA 0.087 4.638 4.550 0.002 0.000 0.335 477 Y C 0.774 176.679 175.900 0.009 0.000 1.213 477 Y CA 0.179 58.296 58.100 0.028 0.000 1.391 477 Y CB 0.715 39.177 38.460 0.004 0.000 1.293 477 Y HN 0.415 nan 8.280 nan 0.000 0.557 478 Q N 1.579 121.482 119.800 0.172 0.000 2.495 478 Q HA 0.671 5.012 4.340 0.002 0.000 0.287 478 Q C -2.995 172.991 176.000 -0.023 0.000 1.078 478 Q CA -2.479 53.357 55.803 0.054 0.000 0.793 478 Q CB 1.506 30.265 28.738 0.036 0.000 1.459 478 Q HN 0.307 nan 8.270 nan 0.000 0.422 479 P HA 0.097 nan 4.420 nan 0.000 0.269 479 P C -0.993 176.113 177.300 -0.322 0.000 1.209 479 P CA -0.066 62.918 63.100 -0.192 0.000 0.776 479 P CB 0.357 31.948 31.700 -0.181 0.000 0.876 480 D N 3.498 123.580 120.400 -0.530 0.000 2.488 480 D HA -0.013 4.628 4.640 0.002 0.000 0.238 480 D C -1.330 174.371 176.300 -0.999 0.000 1.138 480 D CA -0.690 52.715 54.000 -0.992 0.000 0.873 480 D CB 0.240 40.012 40.800 -1.713 0.000 1.183 480 D HN 0.225 nan 8.370 nan 0.000 0.458 481 P HA -0.030 nan 4.420 nan 0.000 0.225 481 P C 0.046 177.005 177.300 -0.568 0.000 1.148 481 P CA 0.683 63.391 63.100 -0.653 0.000 0.779 481 P CB 0.122 31.368 31.700 -0.757 0.000 0.780 482 W N 0.000 120.867 121.300 -0.722 0.000 2.388 482 W HA 0.000 4.661 4.660 0.002 0.000 0.303 482 W CA 0.000 57.090 57.345 -0.426 0.000 1.226 482 W CB 0.000 29.192 29.460 -0.446 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535