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 3d59_1_B DATA FIRST_RESID 54 DATA SEQUENCE TKIPRGNGPY SVGCTDLMFD HTNKGTFLRL YYPSQDNDRL DTLWIPNKEY DATA SEQUENCE FWGLSKFLGT HWLMGNILRL LFGSMTTPAN WNSPLRPGEK YPLVVFSHGL DATA SEQUENCE GAFRTLYSAI GIDLASHGFI VAAVEHRDRS ASATYYFKDQ SAAEIGDKSW DATA SEQUENCE LYLRTLKQEE ETHIRNEQVR QRAKECSQAL SLILDIDHGK PVKNALDLKF DATA SEQUENCE DMEQLKDSID REKIAVIGHS FGGATVIQTL SEDQRFRCGI ALDAWMFPLG DATA SEQUENCE DEVYSRIPQP LFFINSEYFQ YPANIIKMKK CYSPDKERKM ITIRGSVHQN DATA SEQUENCE FADFTFATGK IIGHMLKLKG DIDSNVAIDL SNKASLAFLQ KHLGLHKDFD DATA SEQUENCE QWDCLIEGDD ENLIPGTNIN TTNQ 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 54 T HA 0.000 nan 4.350 nan 0.000 0.228 54 T C 0.000 174.608 174.700 -0.153 0.000 1.109 54 T CA 0.000 62.019 62.100 -0.135 0.000 1.349 54 T CB 0.000 68.754 68.868 -0.190 0.000 0.612 55 K N 2.004 122.297 120.400 -0.179 0.000 2.399 55 K HA 0.558 4.879 4.320 0.001 0.000 0.204 55 K C 0.749 177.156 176.600 -0.322 0.000 1.023 55 K CA -0.020 56.169 56.287 -0.163 0.000 1.127 55 K CB -0.440 32.035 32.500 -0.042 0.000 0.856 55 K HN 0.694 nan 8.250 nan 0.000 0.514 56 I N 3.295 123.603 120.570 -0.436 0.000 2.533 56 I HA 0.113 4.283 4.170 0.001 0.000 0.284 56 I C -2.085 173.672 176.117 -0.600 0.000 1.109 56 I CA -1.971 58.926 61.300 -0.672 0.000 1.412 56 I CB 1.251 38.897 38.000 -0.591 0.000 1.396 56 I HN 0.160 nan 8.210 nan 0.000 0.543 57 P HA 0.147 nan 4.420 nan 0.000 0.271 57 P C -0.557 176.538 177.300 -0.341 0.000 1.218 57 P CA -0.278 62.529 63.100 -0.488 0.000 0.780 57 P CB 0.549 31.942 31.700 -0.513 0.000 0.901 58 R N 0.827 121.189 120.500 -0.230 0.000 2.707 58 R HA 0.341 4.682 4.340 0.001 0.000 0.270 58 R C 1.078 177.287 176.300 -0.152 0.000 1.083 58 R CA -0.178 55.820 56.100 -0.169 0.000 1.182 58 R CB 0.116 30.344 30.300 -0.119 0.000 1.084 58 R HN 0.572 nan 8.270 nan 0.000 0.528 59 G N 0.329 109.054 108.800 -0.126 0.000 2.491 59 G HA2 -0.061 3.900 3.960 0.001 0.000 0.242 59 G HA3 -0.061 3.900 3.960 0.001 0.000 0.242 59 G C 0.154 174.999 174.900 -0.092 0.000 1.266 59 G CA -0.408 44.629 45.100 -0.105 0.000 0.844 59 G HN 0.714 nan 8.290 nan 0.000 0.571 60 N N 0.651 119.315 118.700 -0.060 0.000 2.353 60 N HA 0.086 4.826 4.740 0.001 0.000 0.185 60 N C 1.465 176.896 175.510 -0.131 0.000 1.098 60 N CA -0.062 52.969 53.050 -0.031 0.000 0.872 60 N CB 0.453 38.978 38.487 0.063 0.000 0.970 60 N HN 0.575 nan 8.380 nan 0.000 0.467 61 G N 1.430 109.935 108.800 -0.491 0.000 2.616 61 G HA2 0.114 4.075 3.960 0.001 0.000 0.268 61 G HA3 0.114 4.075 3.960 0.001 0.000 0.268 61 G C -1.425 173.362 174.900 -0.189 0.000 1.213 61 G CA -0.794 43.899 45.100 -0.678 0.000 0.926 61 G HN -0.019 nan 8.290 nan 0.000 0.523 62 P HA 0.032 nan 4.420 nan 0.000 0.240 62 P C -0.418 176.801 177.300 -0.134 0.000 1.190 62 P CA 0.439 63.476 63.100 -0.106 0.000 0.781 62 P CB 0.203 31.814 31.700 -0.148 0.000 0.931 63 Y N 1.348 121.638 120.300 -0.017 0.000 2.304 63 Y HA 0.201 4.751 4.550 0.001 0.000 0.328 63 Y C 1.711 177.595 175.900 -0.026 0.000 1.123 63 Y CA -0.469 57.632 58.100 0.001 0.000 1.218 63 Y CB 0.593 39.063 38.460 0.017 0.000 1.207 63 Y HN -0.091 nan 8.280 nan 0.000 0.495 64 S N 1.436 117.216 115.700 0.132 0.000 2.600 64 S HA 0.585 5.055 4.470 0.001 0.000 0.265 64 S C -0.611 174.012 174.600 0.038 0.000 1.325 64 S CA -0.822 57.415 58.200 0.062 0.000 1.002 64 S CB 1.041 64.271 63.200 0.049 0.000 0.921 64 S HN 0.385 nan 8.310 nan 0.000 0.554 65 V N 1.500 121.398 119.914 -0.027 0.000 2.540 65 V HA 0.731 4.851 4.120 0.001 0.000 0.302 65 V C 0.814 176.785 176.094 -0.205 0.000 1.035 65 V CA -0.305 61.926 62.300 -0.115 0.000 0.873 65 V CB 1.431 33.204 31.823 -0.084 0.000 0.992 65 V HN 1.182 nan 8.190 nan 0.000 0.428 66 G N 1.579 110.059 108.800 -0.533 0.000 2.509 66 G HA2 0.607 4.567 3.960 0.001 0.000 0.328 66 G HA3 0.607 4.567 3.960 0.001 0.000 0.328 66 G C -1.144 173.196 174.900 -0.934 0.000 1.194 66 G CA -0.519 44.146 45.100 -0.726 0.000 0.967 66 G HN 0.874 nan 8.290 nan 0.000 0.488 67 C N -0.265 118.773 119.300 -0.438 0.000 2.783 67 C HA 0.904 5.365 4.460 0.001 0.000 0.312 67 C C -0.104 174.740 174.990 -0.244 0.000 1.182 67 C CA -0.068 58.825 59.018 -0.207 0.000 1.432 67 C CB 1.025 28.817 27.740 0.087 0.000 1.933 67 C HN 1.038 nan 8.230 nan 0.000 0.473 68 T N 2.480 116.827 114.554 -0.345 0.000 2.762 68 T HA 0.543 4.893 4.350 0.001 0.000 0.301 68 T C -2.210 172.310 174.700 -0.301 0.000 1.299 68 T CA -0.235 61.450 62.100 -0.692 0.000 1.005 68 T CB 1.758 70.081 68.868 -0.910 0.000 1.377 68 T HN 0.763 nan 8.240 nan 0.000 0.504 69 D N 1.421 121.730 120.400 -0.153 0.000 2.481 69 D HA 0.614 5.254 4.640 0.001 0.000 0.244 69 D C -1.234 175.131 176.300 0.107 0.000 1.057 69 D CA -0.288 53.771 54.000 0.099 0.000 0.848 69 D CB 2.258 43.279 40.800 0.367 0.000 1.388 69 D HN 0.360 nan 8.370 nan 0.000 0.475 70 L N 1.979 123.304 121.223 0.171 0.000 2.409 70 L HA 0.578 4.919 4.340 0.001 0.000 0.272 70 L C -1.508 175.534 176.870 0.286 0.000 0.980 70 L CA -0.404 54.540 54.840 0.175 0.000 0.826 70 L CB 1.693 43.813 42.059 0.101 0.000 1.268 70 L HN 0.387 nan 8.230 nan 0.000 0.407 71 M N 6.014 125.747 119.600 0.222 0.000 2.142 71 M HA 0.545 5.025 4.480 0.001 0.000 0.299 71 M C -2.205 174.235 176.300 0.234 0.000 0.960 71 M CA -0.509 54.876 55.300 0.142 0.000 0.920 71 M CB 1.201 33.707 32.600 -0.156 0.000 1.541 71 M HN 0.680 nan 8.290 nan 0.000 0.429 72 F N 4.996 124.970 119.950 0.041 0.000 2.623 72 F HA 0.365 4.892 4.527 0.001 0.000 0.323 72 F C -0.718 175.088 175.800 0.011 0.000 1.158 72 F CA -0.703 57.318 58.000 0.036 0.000 1.030 72 F CB 1.112 40.137 39.000 0.042 0.000 1.280 72 F HN 0.732 nan 8.300 nan 0.000 0.474 73 D N 3.233 123.179 120.400 -0.757 0.000 2.274 73 D HA 0.002 4.643 4.640 0.001 0.000 0.256 73 D C 1.263 177.402 176.300 -0.268 0.000 1.274 73 D CA 0.575 54.117 54.000 -0.764 0.000 0.998 73 D CB -0.035 40.294 40.800 -0.785 0.000 1.139 73 D HN 0.698 nan 8.370 nan 0.000 0.540 74 H N -2.756 116.254 119.070 -0.100 0.000 2.539 74 H HA 0.092 4.648 4.556 0.001 0.000 0.267 74 H C 0.370 175.761 175.328 0.106 0.000 0.982 74 H CA 0.433 56.526 56.048 0.075 0.000 1.146 74 H CB -0.910 28.926 29.762 0.123 0.000 1.382 74 H HN 0.448 nan 8.280 nan 0.000 0.577 75 T N 0.309 114.609 114.554 -0.423 0.000 2.824 75 T HA 0.025 4.375 4.350 0.001 0.000 0.277 75 T C 1.269 175.835 174.700 -0.223 0.000 0.975 75 T CA -0.397 61.558 62.100 -0.243 0.000 0.966 75 T CB 1.097 69.756 68.868 -0.348 0.000 1.054 75 T HN 0.363 nan 8.240 nan 0.000 0.533 76 N N -0.036 118.386 118.700 -0.464 0.000 2.449 76 N HA -0.013 4.728 4.740 0.001 0.000 0.191 76 N C 0.607 175.946 175.510 -0.285 0.000 1.161 76 N CA -0.054 52.704 53.050 -0.488 0.000 0.863 76 N CB -0.092 37.861 38.487 -0.891 0.000 0.980 76 N HN 0.464 nan 8.380 nan 0.000 0.458 77 K N -0.152 120.103 120.400 -0.241 0.000 2.358 77 K HA 0.249 4.569 4.320 0.001 0.000 0.200 77 K C 0.991 177.503 176.600 -0.146 0.000 1.030 77 K CA -0.055 56.131 56.287 -0.168 0.000 1.097 77 K CB 0.659 33.066 32.500 -0.155 0.000 0.862 77 K HN 0.253 nan 8.250 nan 0.000 0.534 78 G N 0.574 109.269 108.800 -0.174 0.000 2.588 78 G HA2 0.169 4.130 3.960 0.001 0.000 0.278 78 G HA3 0.169 4.130 3.960 0.001 0.000 0.278 78 G C -0.517 174.352 174.900 -0.052 0.000 1.307 78 G CA -0.174 44.834 45.100 -0.154 0.000 1.016 78 G HN -0.022 nan 8.290 nan 0.000 0.503 79 T N 0.450 115.011 114.554 0.011 0.000 2.837 79 T HA 0.439 4.789 4.350 0.001 0.000 0.285 79 T C -1.341 173.460 174.700 0.168 0.000 0.984 79 T CA 0.098 62.250 62.100 0.086 0.000 1.049 79 T CB 0.875 69.811 68.868 0.113 0.000 0.947 79 T HN 0.258 nan 8.240 nan 0.000 0.472 80 F N 5.834 125.762 119.950 -0.037 0.000 2.507 80 F HA 0.691 5.218 4.527 0.001 0.000 0.328 80 F C -1.467 174.313 175.800 -0.033 0.000 1.136 80 F CA -2.154 55.816 58.000 -0.050 0.000 0.930 80 F CB 0.608 39.532 39.000 -0.127 0.000 1.166 80 F HN 0.437 nan 8.300 nan 0.000 0.436 81 L N 3.219 124.510 121.223 0.112 0.000 2.415 81 L HA 0.706 5.046 4.340 0.001 0.000 0.256 81 L C -1.233 175.568 176.870 -0.114 0.000 1.010 81 L CA -1.150 53.641 54.840 -0.082 0.000 0.826 81 L CB 1.984 44.044 42.059 0.002 0.000 1.405 81 L HN 0.596 nan 8.230 nan 0.000 0.410 82 R N 1.373 121.768 120.500 -0.174 0.000 2.294 82 R HA 0.742 5.082 4.340 0.001 0.000 0.319 82 R C -1.510 174.616 176.300 -0.291 0.000 0.984 82 R CA -0.620 55.345 56.100 -0.226 0.000 0.861 82 R CB 1.256 31.382 30.300 -0.289 0.000 1.104 82 R HN 0.784 nan 8.270 nan 0.000 0.451 83 L N 5.173 126.223 121.223 -0.290 0.000 2.295 83 L HA 0.416 4.756 4.340 0.001 0.000 0.285 83 L C -1.505 175.204 176.870 -0.269 0.000 1.035 83 L CA -0.334 54.399 54.840 -0.179 0.000 0.806 83 L CB 1.060 43.061 42.059 -0.096 0.000 1.214 83 L HN 0.574 nan 8.230 nan 0.000 0.426 84 Y N 5.120 125.463 120.300 0.073 0.000 2.360 84 Y HA 0.632 5.183 4.550 0.001 0.000 0.337 84 Y C -0.648 175.266 175.900 0.024 0.000 1.039 84 Y CA -0.497 57.574 58.100 -0.048 0.000 1.109 84 Y CB 1.300 39.720 38.460 -0.067 0.000 1.201 84 Y HN 0.545 nan 8.280 nan 0.000 0.458 85 Y N -0.057 120.271 120.300 0.046 0.000 2.624 85 Y HA 0.673 5.223 4.550 0.001 0.000 0.334 85 Y C -3.462 172.368 175.900 -0.117 0.000 1.155 85 Y CA -3.778 54.279 58.100 -0.073 0.000 1.046 85 Y CB 0.945 39.359 38.460 -0.076 0.000 1.316 85 Y HN 0.260 nan 8.280 nan 0.000 0.457 86 P HA 0.179 nan 4.420 nan 0.000 0.267 86 P C -0.619 176.748 177.300 0.113 0.000 1.209 86 P CA 0.172 63.168 63.100 -0.173 0.000 0.763 86 P CB 0.914 32.220 31.700 -0.658 0.000 0.816 87 S N 1.066 116.845 115.700 0.131 0.000 2.537 87 S HA 0.536 5.006 4.470 0.001 0.000 0.301 87 S C 1.394 176.106 174.600 0.187 0.000 1.092 87 S CA -0.277 58.049 58.200 0.209 0.000 1.048 87 S CB 1.370 64.643 63.200 0.122 0.000 1.053 87 S HN 0.356 nan 8.310 nan 0.000 0.501 88 Q N 1.376 121.291 119.800 0.192 0.000 2.046 88 Q HA 0.136 4.477 4.340 0.001 0.000 0.200 88 Q C 0.970 177.040 176.000 0.116 0.000 0.975 88 Q CA 2.014 57.907 55.803 0.151 0.000 0.836 88 Q CB -1.776 27.036 28.738 0.123 0.000 0.896 88 Q HN 1.168 nan 8.270 nan 0.000 0.428 89 D N -2.129 118.335 120.400 0.107 0.000 2.340 89 D HA 0.577 5.218 4.640 0.001 0.000 0.243 89 D C -0.260 176.083 176.300 0.072 0.000 0.988 89 D CA -0.001 54.047 54.000 0.080 0.000 0.959 89 D CB 0.988 41.833 40.800 0.074 0.000 1.226 89 D HN 0.940 nan 8.370 nan 0.000 0.509 90 N N -1.169 117.564 118.700 0.055 0.000 2.765 90 N HA 0.530 5.270 4.740 0.001 0.000 0.277 90 N C 0.416 175.950 175.510 0.041 0.000 1.750 90 N CA 0.766 53.841 53.050 0.043 0.000 0.827 90 N CB 0.227 38.732 38.487 0.030 0.000 1.200 90 N HN 0.714 nan 8.380 nan 0.000 0.494 91 D N -0.726 119.705 120.400 0.051 0.000 2.216 91 D HA 0.485 5.125 4.640 0.001 0.000 0.208 91 D C 1.146 177.474 176.300 0.047 0.000 0.960 91 D CA 1.674 55.703 54.000 0.049 0.000 0.861 91 D CB -0.044 40.790 40.800 0.058 0.000 0.985 91 D HN 1.042 nan 8.370 nan 0.000 0.493 92 R N -0.848 119.685 120.500 0.055 0.000 2.604 92 R HA 0.644 4.985 4.340 0.001 0.000 0.261 92 R C -1.288 175.044 176.300 0.054 0.000 1.080 92 R CA -0.590 55.539 56.100 0.049 0.000 0.917 92 R CB -0.237 30.095 30.300 0.054 0.000 1.252 92 R HN 0.362 nan 8.270 nan 0.000 0.456 93 L N 2.892 124.136 121.223 0.034 0.000 2.480 93 L HA 0.250 4.590 4.340 0.001 0.000 0.243 93 L C -0.062 176.829 176.870 0.036 0.000 1.315 93 L CA -0.327 54.529 54.840 0.027 0.000 1.231 93 L CB 0.361 42.417 42.059 -0.006 0.000 1.444 93 L HN 0.892 nan 8.230 nan 0.000 0.409 94 D N -2.021 118.423 120.400 0.072 0.000 2.440 94 D HA 0.018 4.658 4.640 0.001 0.000 0.216 94 D C 0.506 176.819 176.300 0.022 0.000 1.150 94 D CA -0.299 53.734 54.000 0.055 0.000 0.832 94 D CB 0.064 40.913 40.800 0.081 0.000 0.992 94 D HN 0.037 nan 8.370 nan 0.000 0.502 95 T N 1.568 116.153 114.554 0.052 0.000 2.834 95 T HA 0.168 4.518 4.350 0.001 0.000 0.298 95 T C 0.087 174.732 174.700 -0.091 0.000 0.966 95 T CA -0.463 61.622 62.100 -0.026 0.000 1.141 95 T CB 0.758 69.722 68.868 0.160 0.000 0.905 95 T HN 0.067 nan 8.240 nan 0.000 0.535 96 L N 4.366 125.433 121.223 -0.260 0.000 2.410 96 L HA 0.218 4.559 4.340 0.001 0.000 0.273 96 L C 0.607 177.490 176.870 0.021 0.000 1.152 96 L CA -0.177 54.601 54.840 -0.103 0.000 0.855 96 L CB 0.523 42.476 42.059 -0.177 0.000 1.129 96 L HN 0.819 nan 8.230 nan 0.000 0.463 97 W N 6.150 127.403 121.300 -0.078 0.000 2.408 97 W HA 0.091 4.751 4.660 0.001 0.000 0.311 97 W C 0.373 176.849 176.519 -0.073 0.000 1.190 97 W CA 0.648 57.947 57.345 -0.076 0.000 1.321 97 W CB 0.058 29.467 29.460 -0.084 0.000 1.143 97 W HN 0.317 nan 8.180 nan 0.000 0.501 98 I N 2.621 123.096 120.570 -0.159 0.000 2.464 98 I HA 0.159 4.330 4.170 0.001 0.000 0.277 98 I C -1.505 174.534 176.117 -0.130 0.000 1.040 98 I CA -1.641 59.436 61.300 -0.373 0.000 1.153 98 I CB 1.914 39.515 38.000 -0.666 0.000 1.274 98 I HN -0.199 nan 8.210 nan 0.000 0.469 99 P HA 0.074 nan 4.420 nan 0.000 0.245 99 P C -0.319 177.041 177.300 0.099 0.000 1.206 99 P CA 0.601 63.715 63.100 0.023 0.000 0.781 99 P CB 0.401 32.118 31.700 0.028 0.000 0.994 100 N N 0.118 118.902 118.700 0.140 0.000 2.264 100 N HA 0.077 4.818 4.740 0.001 0.000 0.288 100 N C 0.993 176.389 175.510 -0.191 0.000 1.094 100 N CA -0.503 52.554 53.050 0.011 0.000 0.817 100 N CB 2.365 40.898 38.487 0.078 0.000 1.604 100 N HN -0.054 nan 8.380 nan 0.000 0.473 101 K N 0.607 120.803 120.400 -0.339 0.000 2.152 101 K HA -0.150 4.171 4.320 0.001 0.000 0.206 101 K C 0.494 176.490 176.600 -1.008 0.000 1.048 101 K CA 1.609 57.580 56.287 -0.526 0.000 0.933 101 K CB 0.070 32.110 32.500 -0.766 0.000 0.721 101 K HN 0.360 nan 8.250 nan 0.000 0.447 102 E N 0.445 119.866 120.200 -1.298 0.000 2.204 102 E HA -0.110 4.240 4.350 0.001 0.000 0.194 102 E C 1.515 177.641 176.600 -0.790 0.000 0.989 102 E CA 0.970 56.571 56.400 -1.332 0.000 0.824 102 E CB -0.265 28.020 29.700 -2.359 0.000 0.756 102 E HN 0.408 nan 8.360 nan 0.000 0.477 103 Y N -0.910 118.962 120.300 -0.714 0.000 2.224 103 Y HA -0.153 4.398 4.550 0.001 0.000 0.289 103 Y C 1.626 177.286 175.900 -0.401 0.000 1.146 103 Y CA 0.882 58.557 58.100 -0.709 0.000 1.182 103 Y CB -0.310 37.436 38.460 -1.190 0.000 0.983 103 Y HN 0.075 nan 8.280 nan 0.000 0.524 104 F N -2.311 117.625 119.950 -0.024 0.000 2.163 104 F HA -0.184 4.344 4.527 0.001 0.000 0.297 104 F C 1.782 177.728 175.800 0.243 0.000 1.094 104 F CA 0.627 58.703 58.000 0.128 0.000 1.290 104 F CB -0.978 38.075 39.000 0.087 0.000 1.017 104 F HN 0.059 nan 8.300 nan 0.000 0.483 105 W N 0.617 122.002 121.300 0.141 0.000 2.355 105 W HA -0.032 4.629 4.660 0.001 0.000 0.309 105 W C 2.634 179.162 176.519 0.015 0.000 1.206 105 W CA 1.154 58.505 57.345 0.011 0.000 1.284 105 W CB -1.753 27.638 29.460 -0.114 0.000 1.145 105 W HN 0.055 nan 8.180 nan 0.000 0.502 106 G N 0.271 109.274 108.800 0.338 0.000 2.418 106 G HA2 -0.212 3.749 3.960 0.001 0.000 0.217 106 G HA3 -0.212 3.749 3.960 0.001 0.000 0.217 106 G C 1.688 176.785 174.900 0.328 0.000 1.158 106 G CA 0.939 46.254 45.100 0.358 0.000 0.771 106 G HN 0.193 nan 8.290 nan 0.000 0.545 107 L N 0.600 122.021 121.223 0.330 0.000 2.046 107 L HA -0.097 4.243 4.340 0.001 0.000 0.208 107 L C 3.121 180.176 176.870 0.309 0.000 1.077 107 L CA 1.352 56.403 54.840 0.353 0.000 0.747 107 L CB -0.376 41.881 42.059 0.330 0.000 0.896 107 L HN 0.357 nan 8.230 nan 0.000 0.432 108 S N -0.186 115.672 115.700 0.263 0.000 2.368 108 S HA -0.196 4.274 4.470 0.001 0.000 0.225 108 S C 1.992 176.665 174.600 0.121 0.000 1.030 108 S CA 1.375 59.680 58.200 0.175 0.000 0.999 108 S CB -0.013 63.285 63.200 0.163 0.000 0.844 108 S HN 0.335 nan 8.310 nan 0.000 0.459 109 K N -0.212 120.268 120.400 0.132 0.000 2.097 109 K HA -0.048 4.272 4.320 0.001 0.000 0.205 109 K C 1.824 178.520 176.600 0.160 0.000 1.050 109 K CA 1.458 57.799 56.287 0.089 0.000 0.938 109 K CB -0.384 32.148 32.500 0.054 0.000 0.718 109 K HN 0.467 nan 8.250 nan 0.000 0.442 110 F N 1.847 121.849 119.950 0.086 0.000 2.134 110 F HA -0.114 4.414 4.527 0.001 0.000 0.299 110 F C 1.534 177.362 175.800 0.047 0.000 1.097 110 F CA 1.291 59.342 58.000 0.085 0.000 1.264 110 F CB -0.208 38.861 39.000 0.116 0.000 1.001 110 F HN -0.118 nan 8.300 nan 0.000 0.479 111 L N 0.005 121.161 121.223 -0.111 0.000 2.465 111 L HA 0.115 4.456 4.340 0.001 0.000 0.224 111 L C 1.826 178.603 176.870 -0.155 0.000 1.145 111 L CA 0.771 55.468 54.840 -0.237 0.000 0.834 111 L CB -1.145 40.873 42.059 -0.069 0.000 0.944 111 L HN 0.462 nan 8.230 nan 0.000 0.451 112 G N 0.629 109.379 108.800 -0.083 0.000 2.143 112 G HA2 -0.288 3.673 3.960 0.001 0.000 0.248 112 G HA3 -0.288 3.673 3.960 0.001 0.000 0.248 112 G C 0.381 175.263 174.900 -0.031 0.000 0.991 112 G CA 0.462 45.527 45.100 -0.058 0.000 0.689 112 G HN 0.414 nan 8.290 nan 0.000 0.522 113 T N -2.790 111.758 114.554 -0.009 0.000 2.881 113 T HA 0.561 4.911 4.350 0.001 0.000 0.278 113 T C 0.334 175.053 174.700 0.032 0.000 0.982 113 T CA -0.102 62.012 62.100 0.023 0.000 0.989 113 T CB 1.668 70.562 68.868 0.044 0.000 1.058 113 T HN 0.579 nan 8.240 nan 0.000 0.529 114 H N -0.548 118.510 119.070 -0.020 0.000 3.001 114 H HA 0.243 4.799 4.556 0.001 0.000 0.334 114 H C 1.716 177.023 175.328 -0.035 0.000 1.034 114 H CA 1.460 57.490 56.048 -0.030 0.000 1.420 114 H CB 0.037 29.782 29.762 -0.028 0.000 1.405 114 H HN 0.832 nan 8.280 nan 0.000 0.593 115 W N 3.578 124.479 121.300 -0.664 0.000 2.276 115 W HA -0.305 4.355 4.660 0.001 0.000 0.307 115 W C 2.570 178.998 176.519 -0.152 0.000 1.240 115 W CA 2.530 59.616 57.345 -0.433 0.000 1.249 115 W CB -1.408 27.718 29.460 -0.557 0.000 1.140 115 W HN 0.871 nan 8.180 nan 0.000 0.519 116 L N -0.399 120.897 121.223 0.122 0.000 2.265 116 L HA 0.147 4.487 4.340 0.001 0.000 0.215 116 L C 2.281 179.224 176.870 0.122 0.000 1.117 116 L CA 3.013 57.961 54.840 0.180 0.000 0.782 116 L CB -1.489 40.732 42.059 0.270 0.000 0.914 116 L HN 0.528 nan 8.230 nan 0.000 0.441 117 M N 1.014 120.692 119.600 0.129 0.000 2.159 117 M HA 0.023 4.503 4.480 0.001 0.000 0.263 117 M C 2.254 178.644 176.300 0.151 0.000 1.063 117 M CA 1.838 57.212 55.300 0.123 0.000 1.110 117 M CB -1.131 31.540 32.600 0.118 0.000 1.374 117 M HN 0.306 nan 8.290 nan 0.000 0.411 118 G N -0.164 108.737 108.800 0.167 0.000 2.446 118 G HA2 -0.285 3.675 3.960 0.001 0.000 0.217 118 G HA3 -0.285 3.675 3.960 0.001 0.000 0.217 118 G C 1.238 176.306 174.900 0.280 0.000 1.168 118 G CA 1.311 46.598 45.100 0.312 0.000 0.771 118 G HN 0.625 nan 8.290 nan 0.000 0.551 119 N N 0.385 119.204 118.700 0.198 0.000 2.244 119 N HA -0.013 4.727 4.740 0.001 0.000 0.183 119 N C 2.032 177.552 175.510 0.017 0.000 1.016 119 N CA 0.795 53.920 53.050 0.125 0.000 0.866 119 N CB -0.148 38.401 38.487 0.102 0.000 0.980 119 N HN 0.359 nan 8.380 nan 0.000 0.430 120 I N 0.501 121.090 120.570 0.031 0.000 2.252 120 I HA -0.214 3.956 4.170 0.001 0.000 0.245 120 I C 1.872 177.954 176.117 -0.058 0.000 1.102 120 I CA 0.950 62.242 61.300 -0.012 0.000 1.385 120 I CB -0.169 37.844 38.000 0.022 0.000 1.064 120 I HN 0.130 nan 8.210 nan 0.000 0.414 121 L N 0.021 121.263 121.223 0.031 0.000 2.046 121 L HA -0.221 4.119 4.340 0.001 0.000 0.208 121 L C 2.753 179.392 176.870 -0.386 0.000 1.077 121 L CA 1.336 56.247 54.840 0.119 0.000 0.747 121 L CB -0.583 41.732 42.059 0.427 0.000 0.896 121 L HN 0.221 nan 8.230 nan 0.000 0.432 122 R N 0.300 120.396 120.500 -0.673 0.000 2.081 122 R HA -0.209 4.132 4.340 0.001 0.000 0.235 122 R C 2.360 178.352 176.300 -0.513 0.000 1.131 122 R CA 1.458 56.903 56.100 -1.091 0.000 0.960 122 R CB -0.263 29.735 30.300 -0.503 0.000 0.856 122 R HN 0.191 nan 8.270 nan 0.000 0.436 123 L N 1.082 122.133 121.223 -0.287 0.000 2.012 123 L HA -0.154 4.187 4.340 0.001 0.000 0.210 123 L C 2.013 178.734 176.870 -0.247 0.000 1.073 123 L CA 1.702 56.424 54.840 -0.197 0.000 0.748 123 L CB -0.281 41.700 42.059 -0.131 0.000 0.891 123 L HN 0.228 nan 8.230 nan 0.000 0.431 124 L N -2.195 118.802 121.223 -0.377 0.000 2.109 124 L HA -0.094 4.247 4.340 0.001 0.000 0.207 124 L C 1.346 177.861 176.870 -0.591 0.000 1.086 124 L CA 0.918 55.391 54.840 -0.613 0.000 0.760 124 L CB -0.243 41.162 42.059 -1.090 0.000 0.910 124 L HN 0.187 nan 8.230 nan 0.000 0.437 125 F N -1.718 118.233 119.950 0.001 0.000 2.746 125 F HA 0.307 4.835 4.527 0.001 0.000 0.320 125 F C 2.068 178.020 175.800 0.253 0.000 1.097 125 F CA -0.096 58.033 58.000 0.214 0.000 1.195 125 F CB -0.567 38.727 39.000 0.490 0.000 1.056 125 F HN -0.146 nan 8.300 nan 0.000 0.562 126 G N 0.027 108.910 108.800 0.138 0.000 2.498 126 G HA2 -0.160 3.800 3.960 0.001 0.000 0.219 126 G HA3 -0.160 3.800 3.960 0.001 0.000 0.219 126 G C 1.290 176.306 174.900 0.192 0.000 1.119 126 G CA 1.311 46.519 45.100 0.181 0.000 0.766 126 G HN 0.387 nan 8.290 nan 0.000 0.552 127 S N -1.120 114.670 115.700 0.150 0.000 2.603 127 S HA 0.378 4.849 4.470 0.001 0.000 0.232 127 S C 0.679 175.359 174.600 0.134 0.000 1.016 127 S CA -0.494 57.771 58.200 0.109 0.000 0.976 127 S CB 0.106 63.338 63.200 0.052 0.000 0.921 127 S HN 0.293 nan 8.310 nan 0.000 0.516 128 M N 3.927 123.664 119.600 0.230 0.000 2.245 128 M HA 0.210 4.691 4.480 0.001 0.000 0.344 128 M C 0.162 176.571 176.300 0.181 0.000 1.170 128 M CA 0.436 55.861 55.300 0.208 0.000 1.135 128 M CB 0.744 33.547 32.600 0.338 0.000 1.574 128 M HN 0.406 nan 8.290 nan 0.000 0.452 129 T N 0.939 115.532 114.554 0.064 0.000 2.948 129 T HA 0.610 4.960 4.350 0.001 0.000 0.285 129 T C -0.276 174.398 174.700 -0.045 0.000 1.019 129 T CA -0.866 61.256 62.100 0.036 0.000 1.013 129 T CB 1.788 70.657 68.868 0.002 0.000 1.117 129 T HN 0.720 nan 8.240 nan 0.000 0.533 130 T N 1.464 116.006 114.554 -0.021 0.000 2.887 130 T HA 0.565 4.916 4.350 0.001 0.000 0.288 130 T C -2.714 171.955 174.700 -0.051 0.000 1.021 130 T CA -2.334 59.708 62.100 -0.097 0.000 1.000 130 T CB 1.465 70.308 68.868 -0.042 0.000 1.034 130 T HN 0.520 nan 8.240 nan 0.000 0.467 131 P HA 0.421 nan 4.420 nan 0.000 0.237 131 P C -1.186 176.094 177.300 -0.033 0.000 1.788 131 P CA -0.173 62.886 63.100 -0.069 0.000 1.061 131 P CB -0.429 31.202 31.700 -0.116 0.000 1.967 132 A N 2.534 125.369 122.820 0.024 0.000 2.498 132 A HA 0.485 4.806 4.320 0.001 0.000 0.298 132 A C -0.546 177.085 177.584 0.078 0.000 1.075 132 A CA -0.927 51.133 52.037 0.040 0.000 0.714 132 A CB 0.956 20.012 19.000 0.094 0.000 1.299 132 A HN 0.230 nan 8.150 nan 0.000 0.407 133 N N 2.115 120.843 118.700 0.046 0.000 2.399 133 N HA 0.082 4.823 4.740 0.001 0.000 0.259 133 N C -0.467 175.147 175.510 0.174 0.000 1.160 133 N CA -0.105 53.004 53.050 0.098 0.000 0.946 133 N CB 0.567 39.090 38.487 0.061 0.000 1.156 133 N HN 0.706 nan 8.380 nan 0.000 0.489 134 W N 4.132 125.451 121.300 0.032 0.000 2.322 134 W HA -0.070 4.590 4.660 0.001 0.000 0.328 134 W C -0.089 176.497 176.519 0.112 0.000 1.395 134 W CA 0.084 57.461 57.345 0.052 0.000 1.267 134 W CB 0.172 29.666 29.460 0.058 0.000 1.259 134 W HN 0.665 nan 8.180 nan 0.000 0.560 135 N N 2.573 121.065 118.700 -0.347 0.000 2.708 135 N HA -0.244 4.496 4.740 0.001 0.000 0.251 135 N C 0.106 175.750 175.510 0.224 0.000 1.123 135 N CA 1.489 54.457 53.050 -0.137 0.000 0.739 135 N CB -1.424 36.903 38.487 -0.267 0.000 1.113 135 N HN 0.350 nan 8.380 nan 0.000 0.561 136 S N 0.546 116.395 115.700 0.249 0.000 2.579 136 S HA 0.352 4.823 4.470 0.001 0.000 0.275 136 S C -2.240 172.614 174.600 0.425 0.000 1.345 136 S CA -0.800 57.560 58.200 0.267 0.000 1.031 136 S CB 0.893 64.206 63.200 0.188 0.000 0.892 136 S HN -0.010 nan 8.310 nan 0.000 0.529 137 P HA 0.150 nan 4.420 nan 0.000 0.269 137 P C -0.638 176.827 177.300 0.275 0.000 1.209 137 P CA -0.508 62.685 63.100 0.155 0.000 0.776 137 P CB 0.293 32.022 31.700 0.047 0.000 0.876 138 L N 3.126 124.441 121.223 0.154 0.000 2.455 138 L HA 0.127 4.467 4.340 0.001 0.000 0.272 138 L C 0.698 177.692 176.870 0.208 0.000 1.174 138 L CA -0.094 54.867 54.840 0.201 0.000 0.869 138 L CB -0.079 42.013 42.059 0.056 0.000 1.130 138 L HN 0.293 nan 8.230 nan 0.000 0.474 139 R N 7.156 127.816 120.500 0.267 0.000 2.458 139 R HA 0.220 4.560 4.340 0.001 0.000 0.303 139 R C -2.288 174.177 176.300 0.276 0.000 1.013 139 R CA -0.921 55.337 56.100 0.264 0.000 1.026 139 R CB 0.185 30.677 30.300 0.319 0.000 0.948 139 R HN 0.574 nan 8.270 nan 0.000 0.417 140 P HA 0.198 nan 4.420 nan 0.000 0.279 140 P C -0.089 177.267 177.300 0.094 0.000 1.276 140 P CA 0.235 63.401 63.100 0.110 0.000 0.801 140 P CB 0.881 32.617 31.700 0.060 0.000 1.127 141 G N -1.399 107.416 108.800 0.025 0.000 2.141 141 G HA2 -0.192 3.768 3.960 0.001 0.000 0.242 141 G HA3 -0.192 3.768 3.960 0.001 0.000 0.242 141 G C -0.125 174.741 174.900 -0.056 0.000 0.982 141 G CA 0.443 45.542 45.100 -0.001 0.000 0.662 141 G HN 0.858 nan 8.290 nan 0.000 0.527 142 E N -0.751 119.341 120.200 -0.179 0.000 2.401 142 E HA 0.513 4.863 4.350 0.001 0.000 0.280 142 E C -1.078 175.125 176.600 -0.660 0.000 1.039 142 E CA -0.935 55.246 56.400 -0.365 0.000 0.814 142 E CB 1.042 30.539 29.700 -0.339 0.000 1.275 142 E HN 0.133 nan 8.360 nan 0.000 0.448 143 K N 2.018 122.105 120.400 -0.521 0.000 2.185 143 K HA 0.384 4.704 4.320 0.001 0.000 0.269 143 K C -1.427 174.906 176.600 -0.445 0.000 0.987 143 K CA -0.501 55.533 56.287 -0.422 0.000 0.865 143 K CB 0.915 33.311 32.500 -0.174 0.000 1.090 143 K HN 0.251 nan 8.250 nan 0.000 0.450 144 Y N 2.556 122.842 120.300 -0.023 0.000 2.409 144 Y HA 0.306 4.856 4.550 0.001 0.000 0.339 144 Y C -2.031 173.851 175.900 -0.030 0.000 1.033 144 Y CA -2.940 55.127 58.100 -0.055 0.000 1.094 144 Y CB 0.704 39.138 38.460 -0.044 0.000 1.210 144 Y HN 0.493 nan 8.280 nan 0.000 0.456 145 P HA 0.123 nan 4.420 nan 0.000 0.272 145 P C -1.074 176.385 177.300 0.265 0.000 1.230 145 P CA -0.199 62.967 63.100 0.111 0.000 0.788 145 P CB 1.204 32.901 31.700 -0.005 0.000 0.949 146 L N 2.546 123.942 121.223 0.287 0.000 2.362 146 L HA 0.454 4.795 4.340 0.001 0.000 0.275 146 L C -1.123 175.937 176.870 0.316 0.000 0.998 146 L CA -0.692 54.315 54.840 0.279 0.000 0.820 146 L CB 1.965 44.121 42.059 0.162 0.000 1.270 146 L HN 0.036 nan 8.230 nan 0.000 0.415 147 V N 5.703 125.800 119.914 0.305 0.000 2.417 147 V HA 0.506 4.627 4.120 0.001 0.000 0.291 147 V C -0.352 175.888 176.094 0.244 0.000 1.024 147 V CA -0.678 61.769 62.300 0.246 0.000 0.861 147 V CB 1.902 33.806 31.823 0.136 0.000 0.985 147 V HN 0.541 nan 8.190 nan 0.000 0.436 148 V N 5.715 125.789 119.914 0.267 0.000 2.439 148 V HA 0.437 4.558 4.120 0.001 0.000 0.282 148 V C -0.519 175.652 176.094 0.129 0.000 1.039 148 V CA -0.420 62.010 62.300 0.216 0.000 0.913 148 V CB 1.369 33.361 31.823 0.282 0.000 0.983 148 V HN 0.702 nan 8.190 nan 0.000 0.460 149 F N 3.732 123.678 119.950 -0.006 0.000 2.482 149 F HA 0.630 5.158 4.527 0.001 0.000 0.331 149 F C 0.229 175.963 175.800 -0.109 0.000 1.115 149 F CA -0.084 57.875 58.000 -0.068 0.000 0.955 149 F CB 1.931 40.906 39.000 -0.042 0.000 1.136 149 F HN 0.440 nan 8.300 nan 0.000 0.452 150 S N 4.678 119.967 115.700 -0.685 0.000 2.456 150 S HA 0.393 4.863 4.470 0.001 0.000 0.316 150 S C -0.770 173.535 174.600 -0.492 0.000 1.089 150 S CA -0.656 57.306 58.200 -0.396 0.000 1.101 150 S CB 0.024 63.065 63.200 -0.265 0.000 0.995 150 S HN 0.829 nan 8.310 nan 0.000 0.468 151 H N 2.444 121.468 119.070 -0.076 0.000 2.597 151 H HA 0.703 5.259 4.556 0.001 0.000 0.370 151 H C 0.898 176.280 175.328 0.090 0.000 1.281 151 H CA -0.121 55.932 56.048 0.008 0.000 1.422 151 H CB -0.102 29.822 29.762 0.270 0.000 1.524 151 H HN 0.599 nan 8.280 nan 0.000 0.607 152 G N -0.038 109.036 108.800 0.456 0.000 2.588 152 G HA2 0.299 4.260 3.960 0.001 0.000 0.281 152 G HA3 0.299 4.260 3.960 0.001 0.000 0.281 152 G C -0.674 174.461 174.900 0.393 0.000 1.236 152 G CA -0.785 44.524 45.100 0.347 0.000 0.969 152 G HN 0.743 nan 8.290 nan 0.000 0.504 153 L N 0.321 121.745 121.223 0.336 0.000 2.455 153 L HA 0.438 4.778 4.340 0.001 0.000 0.272 153 L C 1.495 178.254 176.870 -0.186 0.000 1.174 153 L CA 1.848 56.836 54.840 0.247 0.000 0.869 153 L CB 0.589 42.798 42.059 0.252 0.000 1.130 153 L HN 1.382 nan 8.230 nan 0.000 0.474 154 G N 2.647 111.199 108.800 -0.413 0.000 2.179 154 G HA2 -0.209 3.752 3.960 0.001 0.000 0.260 154 G HA3 -0.209 3.752 3.960 0.001 0.000 0.260 154 G C 0.381 175.008 174.900 -0.454 0.000 0.977 154 G CA 0.488 44.921 45.100 -1.112 0.000 0.641 154 G HN 1.199 nan 8.290 nan 0.000 0.533 155 A N -0.592 122.125 122.820 -0.172 0.000 2.717 155 A HA 1.116 5.436 4.320 0.001 0.000 0.262 155 A C -0.007 177.325 177.584 -0.421 0.000 1.483 155 A CA 0.244 52.107 52.037 -0.289 0.000 0.889 155 A CB 0.722 19.696 19.000 -0.043 0.000 1.604 155 A HN 1.680 nan 8.150 nan 0.000 0.523 156 F N -4.468 115.134 119.950 -0.580 0.000 3.122 156 F HA 0.477 5.004 4.527 0.001 0.000 0.325 156 F C 0.916 176.473 175.800 -0.406 0.000 1.162 156 F CA -0.500 57.062 58.000 -0.731 0.000 0.876 156 F CB 0.859 39.643 39.000 -0.360 0.000 1.429 156 F HN 0.603 nan 8.300 nan 0.000 0.484 157 R N -0.661 119.800 120.500 -0.065 0.000 2.189 157 R HA 0.009 4.350 4.340 0.001 0.000 0.218 157 R C 0.834 177.131 176.300 -0.004 0.000 1.074 157 R CA 1.845 57.933 56.100 -0.019 0.000 0.991 157 R CB -0.843 29.346 30.300 -0.185 0.000 0.883 157 R HN 0.860 nan 8.270 nan 0.000 0.457 158 T N -1.847 112.644 114.554 -0.106 0.000 3.086 158 T HA 0.248 4.598 4.350 0.001 0.000 0.250 158 T C 1.495 176.125 174.700 -0.116 0.000 1.074 158 T CA -0.216 61.840 62.100 -0.073 0.000 0.988 158 T CB 0.112 68.887 68.868 -0.155 0.000 0.988 158 T HN 0.178 nan 8.240 nan 0.000 0.530 159 L N -0.098 120.951 121.223 -0.290 0.000 2.611 159 L HA 0.336 4.677 4.340 0.001 0.000 0.229 159 L C 0.081 176.689 176.870 -0.437 0.000 1.137 159 L CA 0.152 54.750 54.840 -0.403 0.000 0.901 159 L CB -0.148 41.450 42.059 -0.768 0.000 1.098 159 L HN 0.320 nan 8.230 nan 0.000 0.456 160 Y N -1.870 118.376 120.300 -0.090 0.000 2.672 160 Y HA 0.079 4.630 4.550 0.001 0.000 0.272 160 Y C 1.908 177.598 175.900 -0.350 0.000 1.055 160 Y CA -0.284 57.670 58.100 -0.243 0.000 1.151 160 Y CB 0.320 38.477 38.460 -0.505 0.000 1.190 160 Y HN 0.095 nan 8.280 nan 0.000 0.574 161 S N -0.848 114.789 115.700 -0.106 0.000 2.428 161 S HA -0.145 4.325 4.470 0.001 0.000 0.230 161 S C 2.209 176.579 174.600 -0.382 0.000 1.014 161 S CA 0.821 58.838 58.200 -0.306 0.000 0.957 161 S CB -0.120 63.061 63.200 -0.032 0.000 0.784 161 S HN 0.421 nan 8.310 nan 0.000 0.499 162 A N 2.023 124.689 122.820 -0.256 0.000 1.933 162 A HA 0.076 4.397 4.320 0.001 0.000 0.218 162 A C 2.174 179.609 177.584 -0.248 0.000 1.175 162 A CA 1.490 53.367 52.037 -0.266 0.000 0.628 162 A CB -0.745 18.160 19.000 -0.159 0.000 0.814 162 A HN 0.599 nan 8.150 nan 0.000 0.444 163 I N -0.753 119.675 120.570 -0.236 0.000 2.233 163 I HA -0.104 4.066 4.170 0.001 0.000 0.243 163 I C 2.713 178.618 176.117 -0.354 0.000 1.093 163 I CA 1.029 62.185 61.300 -0.241 0.000 1.380 163 I CB -0.596 37.276 38.000 -0.214 0.000 1.067 163 I HN 0.372 nan 8.210 nan 0.000 0.413 164 G N 1.071 109.532 108.800 -0.565 0.000 2.408 164 G HA2 -0.167 3.793 3.960 0.001 0.000 0.217 164 G HA3 -0.167 3.793 3.960 0.001 0.000 0.217 164 G C 1.710 176.241 174.900 -0.615 0.000 1.150 164 G CA 0.535 45.231 45.100 -0.674 0.000 0.776 164 G HN 0.290 nan 8.290 nan 0.000 0.542 165 I N 0.571 120.747 120.570 -0.658 0.000 2.315 165 I HA -0.104 4.067 4.170 0.001 0.000 0.248 165 I C 2.358 178.366 176.117 -0.183 0.000 1.117 165 I CA 1.346 62.426 61.300 -0.365 0.000 1.404 165 I CB -0.124 37.688 38.000 -0.313 0.000 1.071 165 I HN 0.123 nan 8.210 nan 0.000 0.419 166 D N 0.893 121.191 120.400 -0.171 0.000 2.117 166 D HA -0.148 4.492 4.640 0.001 0.000 0.198 166 D C 2.257 178.626 176.300 0.116 0.000 0.982 166 D CA 1.218 55.200 54.000 -0.031 0.000 0.828 166 D CB 0.033 40.803 40.800 -0.050 0.000 0.967 166 D HN 0.180 nan 8.370 nan 0.000 0.464 167 L N 0.108 121.328 121.223 -0.005 0.000 2.017 167 L HA -0.135 4.205 4.340 0.001 0.000 0.208 167 L C 2.587 179.619 176.870 0.270 0.000 1.073 167 L CA 1.252 56.124 54.840 0.054 0.000 0.745 167 L CB -0.542 41.400 42.059 -0.195 0.000 0.894 167 L HN 0.065 nan 8.230 nan 0.000 0.432 168 A N 0.053 122.944 122.820 0.118 0.000 1.940 168 A HA -0.235 4.086 4.320 0.001 0.000 0.219 168 A C 2.483 180.113 177.584 0.077 0.000 1.176 168 A CA 2.025 54.116 52.037 0.092 0.000 0.631 168 A CB -0.777 18.236 19.000 0.022 0.000 0.814 168 A HN 0.538 nan 8.150 nan 0.000 0.446 169 S N -1.088 114.659 115.700 0.078 0.000 2.507 169 S HA -0.147 4.323 4.470 0.001 0.000 0.235 169 S C 1.207 175.889 174.600 0.137 0.000 0.988 169 S CA 1.366 59.602 58.200 0.060 0.000 0.944 169 S CB -0.661 62.495 63.200 -0.073 0.000 0.762 169 S HN 0.725 nan 8.310 nan 0.000 0.526 170 H N 0.411 119.684 119.070 0.337 0.000 2.549 170 H HA 0.467 5.024 4.556 0.001 0.000 0.279 170 H C 1.408 177.006 175.328 0.450 0.000 1.018 170 H CA 0.227 56.579 56.048 0.507 0.000 1.175 170 H CB 0.562 30.595 29.762 0.451 0.000 1.485 170 H HN 0.530 nan 8.280 nan 0.000 0.543 171 G N -0.327 108.544 108.800 0.119 0.000 2.154 171 G HA2 -0.223 3.738 3.960 0.001 0.000 0.186 171 G HA3 -0.223 3.738 3.960 0.001 0.000 0.186 171 G C -0.257 174.481 174.900 -0.270 0.000 1.000 171 G CA -0.641 44.205 45.100 -0.424 0.000 0.664 171 G HN 0.176 nan 8.290 nan 0.000 0.513 172 F N 0.414 120.349 119.950 -0.024 0.000 2.397 172 F HA 0.700 5.227 4.527 0.001 0.000 0.331 172 F C 1.107 176.884 175.800 -0.038 0.000 1.090 172 F CA -0.936 57.092 58.000 0.047 0.000 1.065 172 F CB 1.123 40.190 39.000 0.112 0.000 1.184 172 F HN -0.071 nan 8.300 nan 0.000 0.499 173 I N 2.891 123.593 120.570 0.221 0.000 2.365 173 I HA 0.302 4.472 4.170 0.001 0.000 0.291 173 I C -0.845 175.426 176.117 0.255 0.000 1.004 173 I CA -0.620 60.797 61.300 0.195 0.000 1.311 173 I CB 1.164 39.266 38.000 0.170 0.000 1.401 173 I HN 0.142 nan 8.210 nan 0.000 0.491 174 V N 5.986 126.048 119.914 0.247 0.000 2.409 174 V HA 0.528 4.649 4.120 0.001 0.000 0.291 174 V C 0.169 176.398 176.094 0.225 0.000 1.020 174 V CA -0.627 61.822 62.300 0.249 0.000 0.848 174 V CB 1.553 33.529 31.823 0.255 0.000 0.990 174 V HN 0.819 nan 8.190 nan 0.000 0.430 175 A N 4.194 127.130 122.820 0.192 0.000 2.273 175 A HA 0.805 5.126 4.320 0.001 0.000 0.320 175 A C 0.358 178.035 177.584 0.155 0.000 1.358 175 A CA -0.300 51.817 52.037 0.134 0.000 0.910 175 A CB 0.560 19.630 19.000 0.116 0.000 1.159 175 A HN 1.216 nan 8.150 nan 0.000 0.526 176 A N 3.182 126.082 122.820 0.134 0.000 2.316 176 A HA 0.533 4.854 4.320 0.001 0.000 0.311 176 A C 0.508 178.117 177.584 0.042 0.000 1.339 176 A CA -0.230 51.913 52.037 0.176 0.000 0.960 176 A CB -0.453 18.682 19.000 0.225 0.000 1.152 176 A HN 1.872 nan 8.150 nan 0.000 0.547 177 V N 1.003 120.910 119.914 -0.011 0.000 2.924 177 V HA 0.428 4.549 4.120 0.001 0.000 0.305 177 V C 0.117 176.100 176.094 -0.185 0.000 1.073 177 V CA -0.500 61.704 62.300 -0.161 0.000 1.098 177 V CB 1.058 32.699 31.823 -0.304 0.000 1.000 177 V HN 0.851 nan 8.190 nan 0.000 0.484 178 E N 2.336 122.418 120.200 -0.198 0.000 2.113 178 E HA 0.325 4.675 4.350 0.001 0.000 0.273 178 E C -0.621 175.976 176.600 -0.004 0.000 0.924 178 E CA -0.693 55.677 56.400 -0.051 0.000 0.764 178 E CB 0.561 30.122 29.700 -0.232 0.000 1.104 178 E HN 0.906 nan 8.360 nan 0.000 0.406 179 H N 3.290 122.550 119.070 0.317 0.000 2.562 179 H HA 0.189 4.745 4.556 0.001 0.000 0.352 179 H C 0.292 175.684 175.328 0.108 0.000 1.125 179 H CA -0.098 56.000 56.048 0.083 0.000 1.379 179 H CB 1.318 31.003 29.762 -0.128 0.000 1.464 179 H HN 0.423 nan 8.280 nan 0.000 0.563 180 R N 1.026 121.625 120.500 0.165 0.000 2.546 180 R HA 0.013 4.354 4.340 0.001 0.000 0.320 180 R C 0.500 176.826 176.300 0.042 0.000 1.021 180 R CA -0.098 56.049 56.100 0.078 0.000 1.088 180 R CB 0.052 30.354 30.300 0.003 0.000 1.278 180 R HN 0.615 nan 8.270 nan 0.000 0.557 181 D N 0.110 120.535 120.400 0.042 0.000 2.336 181 D HA -0.070 4.570 4.640 0.001 0.000 0.229 181 D C -0.109 176.220 176.300 0.048 0.000 1.061 181 D CA -0.023 53.974 54.000 -0.005 0.000 0.875 181 D CB 0.282 41.016 40.800 -0.111 0.000 0.904 181 D HN -0.119 nan 8.370 nan 0.000 0.525 182 R N -0.556 120.001 120.500 0.094 0.000 3.872 182 R HA -0.149 4.192 4.340 0.001 0.000 0.341 182 R C 1.086 177.493 176.300 0.177 0.000 1.172 182 R CA 1.012 57.195 56.100 0.138 0.000 0.901 182 R CB -3.291 27.087 30.300 0.130 0.000 1.422 182 R HN 0.498 nan 8.270 nan 0.000 0.523 183 S N -1.585 114.216 115.700 0.169 0.000 2.503 183 S HA 0.393 4.864 4.470 0.001 0.000 0.215 183 S C 0.996 175.745 174.600 0.248 0.000 1.003 183 S CA 0.195 58.526 58.200 0.218 0.000 0.910 183 S CB 0.569 63.834 63.200 0.109 0.000 0.790 183 S HN 0.540 nan 8.310 nan 0.000 0.514 184 A N 2.138 125.135 122.820 0.294 0.000 2.407 184 A HA 0.575 4.895 4.320 0.001 0.000 0.248 184 A C 1.509 179.223 177.584 0.218 0.000 1.082 184 A CA 0.073 52.275 52.037 0.275 0.000 0.785 184 A CB 0.288 19.462 19.000 0.290 0.000 1.020 184 A HN 0.549 nan 8.150 nan 0.000 0.489 185 S N 1.091 116.917 115.700 0.211 0.000 2.383 185 S HA 0.207 4.677 4.470 0.001 0.000 0.229 185 S C 0.800 175.586 174.600 0.310 0.000 1.030 185 S CA 1.011 59.356 58.200 0.242 0.000 1.002 185 S CB -0.441 62.919 63.200 0.267 0.000 0.829 185 S HN 2.008 nan 8.310 nan 0.000 0.467 186 A N -0.644 122.327 122.820 0.253 0.000 2.594 186 A HA 0.753 5.073 4.320 0.001 0.000 0.295 186 A C -0.475 177.227 177.584 0.197 0.000 1.071 186 A CA -0.256 51.843 52.037 0.104 0.000 0.685 186 A CB 1.601 20.530 19.000 -0.117 0.000 1.285 186 A HN 0.230 nan 8.150 nan 0.000 0.405 187 T N -0.488 114.157 114.554 0.152 0.000 2.762 187 T HA 0.765 5.115 4.350 0.001 0.000 0.301 187 T C -1.784 172.823 174.700 -0.155 0.000 1.299 187 T CA -0.125 62.052 62.100 0.129 0.000 1.005 187 T CB 1.243 70.212 68.868 0.169 0.000 1.377 187 T HN 1.622 nan 8.240 nan 0.000 0.504 188 Y N 0.062 120.056 120.300 -0.510 0.000 2.644 188 Y HA 0.845 5.395 4.550 0.001 0.000 0.338 188 Y C -1.236 174.313 175.900 -0.585 0.000 1.119 188 Y CA -1.468 56.092 58.100 -0.901 0.000 1.060 188 Y CB 1.008 38.312 38.460 -1.928 0.000 1.294 188 Y HN 0.930 nan 8.280 nan 0.000 0.472 189 Y N -1.049 118.840 120.300 -0.685 0.000 2.840 189 Y HA 0.826 5.377 4.550 0.001 0.000 0.324 189 Y C -2.389 173.068 175.900 -0.738 0.000 1.378 189 Y CA -2.459 55.245 58.100 -0.659 0.000 1.077 189 Y CB 1.360 39.611 38.460 -0.348 0.000 1.361 189 Y HN 0.506 nan 8.280 nan 0.000 0.459 190 F N 1.092 121.005 119.950 -0.061 0.000 2.495 190 F HA 0.550 5.077 4.527 0.001 0.000 0.327 190 F C 0.939 176.801 175.800 0.104 0.000 1.103 190 F CA -0.985 56.962 58.000 -0.088 0.000 0.949 190 F CB 2.351 41.359 39.000 0.014 0.000 1.142 190 F HN 0.525 nan 8.300 nan 0.000 0.457 191 K N 0.323 120.803 120.400 0.133 0.000 2.283 191 K HA -0.054 4.266 4.320 0.001 0.000 0.202 191 K C -0.495 176.262 176.600 0.263 0.000 1.048 191 K CA 1.158 57.579 56.287 0.223 0.000 0.948 191 K CB -0.082 32.480 32.500 0.104 0.000 0.742 191 K HN 0.804 nan 8.250 nan 0.000 0.458 192 D N -3.258 117.265 120.400 0.206 0.000 2.692 192 D HA -0.090 4.551 4.640 0.001 0.000 0.290 192 D C 0.216 176.361 176.300 -0.259 0.000 1.281 192 D CA -0.715 53.325 54.000 0.068 0.000 0.804 192 D CB 0.359 41.189 40.800 0.051 0.000 1.331 192 D HN -0.238 nan 8.370 nan 0.000 0.432 193 Q N 0.170 119.716 119.800 -0.424 0.000 2.124 193 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 193 Q C 1.133 176.969 176.000 -0.274 0.000 0.977 193 Q CA 1.976 57.493 55.803 -0.477 0.000 0.850 193 Q CB -0.186 28.361 28.738 -0.318 0.000 0.901 193 Q HN 0.508 nan 8.270 nan 0.000 0.429 194 S N 0.787 116.390 115.700 -0.162 0.000 2.382 194 S HA -0.109 4.361 4.470 0.001 0.000 0.228 194 S C 2.012 176.542 174.600 -0.116 0.000 1.027 194 S CA 1.072 59.204 58.200 -0.113 0.000 0.991 194 S CB -0.301 62.862 63.200 -0.061 0.000 0.823 194 S HN 0.573 nan 8.310 nan 0.000 0.469 195 A N 1.579 124.345 122.820 -0.091 0.000 1.930 195 A HA 0.182 4.503 4.320 0.001 0.000 0.217 195 A C 2.362 179.831 177.584 -0.192 0.000 1.175 195 A CA 1.541 53.559 52.037 -0.032 0.000 0.627 195 A CB -1.029 18.031 19.000 0.100 0.000 0.815 195 A HN 0.509 nan 8.150 nan 0.000 0.443 196 A N -0.202 122.337 122.820 -0.468 0.000 1.933 196 A HA -0.178 4.142 4.320 0.001 0.000 0.218 196 A C 1.872 179.103 177.584 -0.589 0.000 1.175 196 A CA 1.708 53.089 52.037 -1.093 0.000 0.628 196 A CB -0.519 17.926 19.000 -0.925 0.000 0.814 196 A HN 0.621 nan 8.150 nan 0.000 0.444 197 E N -0.594 119.409 120.200 -0.328 0.000 2.204 197 E HA -0.140 4.210 4.350 0.001 0.000 0.195 197 E C 1.367 177.883 176.600 -0.140 0.000 0.990 197 E CA 1.396 57.678 56.400 -0.197 0.000 0.821 197 E CB -0.199 29.419 29.700 -0.137 0.000 0.750 197 E HN 0.923 nan 8.360 nan 0.000 0.477 198 I N -4.820 115.675 120.570 -0.125 0.000 3.936 198 I HA 0.447 4.618 4.170 0.001 0.000 0.330 198 I C 0.882 176.982 176.117 -0.027 0.000 1.509 198 I CA -0.008 61.257 61.300 -0.057 0.000 1.126 198 I CB 0.736 38.718 38.000 -0.030 0.000 1.115 198 I HN 0.003 nan 8.210 nan 0.000 0.424 199 G N 2.081 110.843 108.800 -0.064 0.000 2.221 199 G HA2 -0.325 3.635 3.960 0.001 0.000 0.265 199 G HA3 -0.325 3.635 3.960 0.001 0.000 0.265 199 G C -0.200 174.816 174.900 0.194 0.000 1.041 199 G CA 0.626 45.771 45.100 0.074 0.000 0.807 199 G HN 0.648 nan 8.290 nan 0.000 0.502 200 D N 0.732 121.247 120.400 0.191 0.000 2.453 200 D HA 0.345 4.985 4.640 0.001 0.000 0.223 200 D C 0.829 177.230 176.300 0.168 0.000 1.183 200 D CA -0.118 53.972 54.000 0.150 0.000 0.933 200 D CB 0.035 40.887 40.800 0.088 0.000 1.038 200 D HN 0.417 nan 8.370 nan 0.000 0.513 201 K N 1.505 121.893 120.400 -0.019 0.000 2.218 201 K HA 0.336 4.656 4.320 0.001 0.000 0.276 201 K C -0.168 176.172 176.600 -0.432 0.000 1.022 201 K CA -0.438 55.572 56.287 -0.461 0.000 0.946 201 K CB 1.068 33.109 32.500 -0.765 0.000 1.000 201 K HN 0.190 nan 8.250 nan 0.000 0.468 202 S N 2.043 117.314 115.700 -0.716 0.000 2.438 202 S HA 0.282 4.753 4.470 0.001 0.000 0.316 202 S C -1.091 173.153 174.600 -0.593 0.000 1.084 202 S CA -0.846 57.003 58.200 -0.586 0.000 1.107 202 S CB 0.289 62.977 63.200 -0.855 0.000 0.981 202 S HN 0.357 nan 8.310 nan 0.000 0.466 203 W N 2.964 124.122 121.300 -0.236 0.000 2.381 203 W HA 0.618 5.279 4.660 0.001 0.000 0.329 203 W C -0.447 175.935 176.519 -0.230 0.000 1.157 203 W CA -0.692 56.477 57.345 -0.292 0.000 1.240 203 W CB 0.624 29.815 29.460 -0.448 0.000 1.199 203 W HN 0.334 nan 8.180 nan 0.000 0.579 204 L N 3.667 124.863 121.223 -0.045 0.000 2.343 204 L HA 0.402 4.743 4.340 0.001 0.000 0.278 204 L C -0.974 175.836 176.870 -0.101 0.000 0.996 204 L CA -1.062 53.785 54.840 0.011 0.000 0.831 204 L CB 0.700 42.818 42.059 0.098 0.000 1.232 204 L HN 0.353 nan 8.230 nan 0.000 0.413 205 Y N 2.050 122.475 120.300 0.209 0.000 2.453 205 Y HA 0.376 4.926 4.550 0.001 0.000 0.326 205 Y C 0.335 176.338 175.900 0.172 0.000 1.186 205 Y CA -0.742 57.469 58.100 0.185 0.000 1.200 205 Y CB 1.469 40.023 38.460 0.157 0.000 1.247 205 Y HN 0.403 nan 8.280 nan 0.000 0.482 206 L N 3.378 124.813 121.223 0.352 0.000 2.593 206 L HA 0.004 4.344 4.340 0.001 0.000 0.287 206 L C -0.035 176.986 176.870 0.252 0.000 1.243 206 L CA 0.317 55.323 54.840 0.276 0.000 0.890 206 L CB 0.198 42.425 42.059 0.281 0.000 1.134 206 L HN 0.537 nan 8.230 nan 0.000 0.502 207 R N 3.316 123.946 120.500 0.217 0.000 2.297 207 R HA 0.268 4.609 4.340 0.001 0.000 0.308 207 R C -0.155 176.257 176.300 0.187 0.000 1.029 207 R CA -0.172 56.039 56.100 0.186 0.000 0.929 207 R CB 1.068 31.465 30.300 0.162 0.000 1.046 207 R HN 0.779 nan 8.270 nan 0.000 0.461 208 T N 0.748 115.397 114.554 0.158 0.000 2.909 208 T HA 0.543 4.894 4.350 0.001 0.000 0.286 208 T C 0.333 175.107 174.700 0.124 0.000 1.002 208 T CA -0.741 61.443 62.100 0.142 0.000 1.074 208 T CB 0.946 69.879 68.868 0.108 0.000 0.984 208 T HN 0.310 nan 8.240 nan 0.000 0.495 209 L N 1.625 122.920 121.223 0.120 0.000 2.333 209 L HA 0.548 4.889 4.340 0.001 0.000 0.269 209 L C 0.423 177.347 176.870 0.090 0.000 1.010 209 L CA -1.412 53.498 54.840 0.116 0.000 0.818 209 L CB 2.020 44.166 42.059 0.145 0.000 1.306 209 L HN 0.683 nan 8.230 nan 0.000 0.430 210 K N 0.948 121.399 120.400 0.085 0.000 2.202 210 K HA 0.068 4.388 4.320 0.001 0.000 0.264 210 K C 0.631 177.276 176.600 0.074 0.000 1.010 210 K CA -0.548 55.779 56.287 0.067 0.000 0.940 210 K CB 0.936 33.472 32.500 0.061 0.000 0.983 210 K HN 0.531 nan 8.250 nan 0.000 0.475 211 Q N 1.936 121.769 119.800 0.056 0.000 2.135 211 Q HA -0.224 4.116 4.340 0.001 0.000 0.204 211 Q C 0.779 176.829 176.000 0.084 0.000 0.981 211 Q CA 1.988 57.826 55.803 0.057 0.000 0.856 211 Q CB 0.170 28.927 28.738 0.033 0.000 0.902 211 Q HN 0.585 nan 8.270 nan 0.000 0.425 212 E N 0.580 120.825 120.200 0.074 0.000 2.338 212 E HA -0.168 4.182 4.350 0.001 0.000 0.197 212 E C 1.313 177.974 176.600 0.100 0.000 1.007 212 E CA 1.373 57.819 56.400 0.076 0.000 0.849 212 E CB -0.007 29.725 29.700 0.054 0.000 0.774 212 E HN 0.668 nan 8.360 nan 0.000 0.506 213 E N 0.206 120.477 120.200 0.118 0.000 2.498 213 E HA 0.037 4.387 4.350 0.001 0.000 0.203 213 E C 1.436 178.152 176.600 0.193 0.000 1.013 213 E CA 0.032 56.523 56.400 0.151 0.000 0.927 213 E CB 0.172 29.957 29.700 0.142 0.000 1.012 213 E HN 0.122 nan 8.360 nan 0.000 0.482 214 E N 1.824 122.144 120.200 0.201 0.000 2.058 214 E HA -0.166 4.185 4.350 0.001 0.000 0.194 214 E C 1.625 178.435 176.600 0.350 0.000 0.997 214 E CA 2.416 58.981 56.400 0.274 0.000 0.801 214 E CB -0.235 29.612 29.700 0.246 0.000 0.746 214 E HN 0.198 nan 8.360 nan 0.000 0.450 215 T N -0.611 114.137 114.554 0.323 0.000 2.652 215 T HA -0.223 4.128 4.350 0.001 0.000 0.267 215 T C 1.587 176.308 174.700 0.035 0.000 1.039 215 T CA 1.736 63.903 62.100 0.112 0.000 1.153 215 T CB -0.643 68.262 68.868 0.062 0.000 0.863 215 T HN 0.409 nan 8.240 nan 0.000 0.428 216 H N 0.939 120.021 119.070 0.019 0.000 2.293 216 H HA 0.079 4.636 4.556 0.001 0.000 0.300 216 H C 2.052 177.399 175.328 0.031 0.000 1.082 216 H CA 1.519 57.570 56.048 0.006 0.000 1.308 216 H CB -0.528 29.246 29.762 0.021 0.000 1.375 216 H HN 0.327 nan 8.280 nan 0.000 0.495 217 I N -0.068 120.492 120.570 -0.017 0.000 2.353 217 I HA -0.196 3.974 4.170 0.001 0.000 0.248 217 I C 2.310 178.434 176.117 0.012 0.000 1.119 217 I CA 0.707 61.963 61.300 -0.073 0.000 1.417 217 I CB -0.209 37.841 38.000 0.084 0.000 1.078 217 I HN 0.226 nan 8.210 nan 0.000 0.421 218 R N 0.728 121.288 120.500 0.101 0.000 2.120 218 R HA -0.166 4.174 4.340 0.001 0.000 0.234 218 R C 1.863 178.189 176.300 0.043 0.000 1.123 218 R CA 1.111 57.298 56.100 0.146 0.000 0.975 218 R CB -1.332 29.039 30.300 0.117 0.000 0.866 218 R HN 0.536 nan 8.270 nan 0.000 0.446 219 N N 0.844 119.487 118.700 -0.095 0.000 2.171 219 N HA -0.130 4.610 4.740 0.001 0.000 0.184 219 N C 1.203 176.644 175.510 -0.115 0.000 1.021 219 N CA 0.787 53.759 53.050 -0.131 0.000 0.854 219 N CB 0.278 38.664 38.487 -0.169 0.000 0.994 219 N HN 0.121 nan 8.380 nan 0.000 0.426 220 E N 1.112 121.204 120.200 -0.180 0.000 2.118 220 E HA -0.186 4.164 4.350 0.001 0.000 0.195 220 E C 1.946 178.494 176.600 -0.087 0.000 0.992 220 E CA 0.954 57.255 56.400 -0.164 0.000 0.804 220 E CB -0.261 29.278 29.700 -0.267 0.000 0.741 220 E HN 0.575 nan 8.360 nan 0.000 0.458 221 Q N 0.197 119.985 119.800 -0.019 0.000 2.079 221 Q HA -0.077 4.264 4.340 0.001 0.000 0.200 221 Q C 2.332 178.266 176.000 -0.110 0.000 0.974 221 Q CA 1.014 56.807 55.803 -0.015 0.000 0.840 221 Q CB -0.096 28.738 28.738 0.161 0.000 0.898 221 Q HN 0.093 nan 8.270 nan 0.000 0.430 222 V N 0.862 120.780 119.914 0.006 0.000 2.515 222 V HA -0.243 3.877 4.120 0.001 0.000 0.250 222 V C 1.988 177.999 176.094 -0.137 0.000 1.058 222 V CA 1.558 63.818 62.300 -0.067 0.000 1.064 222 V CB -0.225 31.641 31.823 0.071 0.000 0.675 222 V HN 0.285 nan 8.190 nan 0.000 0.461 223 R N -0.549 119.886 120.500 -0.109 0.000 2.075 223 R HA -0.185 4.155 4.340 0.001 0.000 0.232 223 R C 2.362 178.599 176.300 -0.105 0.000 1.126 223 R CA 1.811 57.849 56.100 -0.103 0.000 0.963 223 R CB -0.357 29.892 30.300 -0.086 0.000 0.858 223 R HN 0.627 nan 8.270 nan 0.000 0.435 224 Q N 0.981 120.712 119.800 -0.114 0.000 2.124 224 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 224 Q C 1.960 177.882 176.000 -0.130 0.000 0.977 224 Q CA 1.427 57.169 55.803 -0.103 0.000 0.850 224 Q CB 0.132 28.815 28.738 -0.093 0.000 0.901 224 Q HN 0.244 nan 8.270 nan 0.000 0.429 225 R N -0.187 120.158 120.500 -0.259 0.000 2.081 225 R HA -0.099 4.242 4.340 0.001 0.000 0.235 225 R C 2.342 178.541 176.300 -0.169 0.000 1.131 225 R CA 1.247 57.108 56.100 -0.400 0.000 0.960 225 R CB -0.369 29.429 30.300 -0.837 0.000 0.856 225 R HN 0.308 nan 8.270 nan 0.000 0.436 226 A N 1.394 124.117 122.820 -0.161 0.000 1.902 226 A HA -0.203 4.117 4.320 0.001 0.000 0.217 226 A C 2.048 179.607 177.584 -0.042 0.000 1.181 226 A CA 1.447 53.417 52.037 -0.111 0.000 0.623 226 A CB -0.387 18.545 19.000 -0.113 0.000 0.818 226 A HN 0.239 nan 8.150 nan 0.000 0.443 227 K N -0.087 120.291 120.400 -0.037 0.000 2.063 227 K HA -0.218 4.103 4.320 0.001 0.000 0.208 227 K C 1.864 178.478 176.600 0.024 0.000 1.048 227 K CA 1.849 58.134 56.287 -0.004 0.000 0.928 227 K CB -0.200 32.288 32.500 -0.019 0.000 0.713 227 K HN 0.633 nan 8.250 nan 0.000 0.442 228 E N -0.159 120.062 120.200 0.035 0.000 2.106 228 E HA -0.177 4.173 4.350 0.001 0.000 0.192 228 E C 2.170 178.815 176.600 0.075 0.000 0.984 228 E CA 1.285 57.726 56.400 0.068 0.000 0.806 228 E CB -0.046 29.737 29.700 0.139 0.000 0.750 228 E HN 0.410 nan 8.360 nan 0.000 0.458 229 C N 0.204 119.551 119.300 0.079 0.000 2.446 229 C HA -0.062 4.398 4.460 0.001 0.000 0.277 229 C C 2.929 178.044 174.990 0.207 0.000 1.275 229 C CA 0.627 59.699 59.018 0.090 0.000 1.727 229 C CB -0.679 27.036 27.740 -0.042 0.000 2.010 229 C HN 0.382 nan 8.230 nan 0.000 0.486 230 S N 0.076 115.888 115.700 0.188 0.000 2.382 230 S HA -0.243 4.228 4.470 0.001 0.000 0.228 230 S C 1.889 176.565 174.600 0.127 0.000 1.027 230 S CA 1.410 59.743 58.200 0.223 0.000 0.991 230 S CB -0.447 62.845 63.200 0.154 0.000 0.823 230 S HN 0.738 nan 8.310 nan 0.000 0.469 231 Q N 0.822 120.676 119.800 0.089 0.000 2.124 231 Q HA -0.075 4.265 4.340 0.001 0.000 0.202 231 Q C 2.185 178.231 176.000 0.078 0.000 0.977 231 Q CA 1.300 57.143 55.803 0.066 0.000 0.850 231 Q CB -0.309 28.457 28.738 0.046 0.000 0.901 231 Q HN 0.557 nan 8.270 nan 0.000 0.429 232 A N 0.656 123.531 122.820 0.092 0.000 1.902 232 A HA -0.176 4.145 4.320 0.001 0.000 0.217 232 A C 1.969 179.607 177.584 0.090 0.000 1.181 232 A CA 1.342 53.435 52.037 0.094 0.000 0.623 232 A CB -0.780 18.273 19.000 0.090 0.000 0.818 232 A HN 0.496 nan 8.150 nan 0.000 0.443 233 L N 0.056 121.343 121.223 0.107 0.000 2.017 233 L HA -0.113 4.228 4.340 0.001 0.000 0.208 233 L C 2.450 179.313 176.870 -0.011 0.000 1.073 233 L CA 2.699 57.556 54.840 0.028 0.000 0.745 233 L CB -0.818 41.204 42.059 -0.061 0.000 0.894 233 L HN 0.276 nan 8.230 nan 0.000 0.432 234 S N -0.382 115.324 115.700 0.010 0.000 2.368 234 S HA -0.170 4.300 4.470 0.001 0.000 0.225 234 S C 1.819 176.430 174.600 0.018 0.000 1.030 234 S CA 1.536 59.737 58.200 0.002 0.000 0.999 234 S CB -0.628 62.585 63.200 0.022 0.000 0.844 234 S HN 0.495 nan 8.310 nan 0.000 0.459 235 L N 1.934 123.188 121.223 0.052 0.000 2.017 235 L HA -0.044 4.296 4.340 0.001 0.000 0.208 235 L C 1.849 178.736 176.870 0.029 0.000 1.073 235 L CA 1.698 56.581 54.840 0.070 0.000 0.745 235 L CB -0.612 41.520 42.059 0.121 0.000 0.894 235 L HN 0.197 nan 8.230 nan 0.000 0.432 236 I N -0.602 119.982 120.570 0.023 0.000 2.315 236 I HA -0.256 3.914 4.170 0.001 0.000 0.248 236 I C 2.543 178.641 176.117 -0.031 0.000 1.117 236 I CA 1.272 62.576 61.300 0.006 0.000 1.404 236 I CB -1.102 36.912 38.000 0.023 0.000 1.071 236 I HN 0.323 nan 8.210 nan 0.000 0.419 237 L N 0.185 121.372 121.223 -0.059 0.000 2.141 237 L HA -0.206 4.134 4.340 0.001 0.000 0.209 237 L C 2.115 178.907 176.870 -0.130 0.000 1.094 237 L CA 1.112 55.873 54.840 -0.131 0.000 0.763 237 L CB -0.557 41.412 42.059 -0.150 0.000 0.908 237 L HN 0.181 nan 8.230 nan 0.000 0.437 238 D N 0.231 120.600 120.400 -0.052 0.000 2.144 238 D HA -0.115 4.525 4.640 0.001 0.000 0.200 238 D C 2.285 178.584 176.300 -0.003 0.000 0.978 238 D CA 1.136 55.129 54.000 -0.011 0.000 0.833 238 D CB -0.006 40.803 40.800 0.016 0.000 0.961 238 D HN 0.273 nan 8.370 nan 0.000 0.470 239 I N 0.702 121.259 120.570 -0.022 0.000 2.226 239 I HA -0.253 3.917 4.170 0.001 0.000 0.245 239 I C 2.033 178.148 176.117 -0.002 0.000 1.100 239 I CA 1.126 62.411 61.300 -0.025 0.000 1.374 239 I CB -0.159 37.822 38.000 -0.033 0.000 1.057 239 I HN -0.075 nan 8.210 nan 0.000 0.413 240 D N 0.353 120.743 120.400 -0.017 0.000 2.190 240 D HA -0.260 4.381 4.640 0.001 0.000 0.200 240 D C 1.817 178.188 176.300 0.117 0.000 0.992 240 D CA 1.610 55.608 54.000 -0.003 0.000 0.854 240 D CB -0.085 40.661 40.800 -0.090 0.000 0.936 240 D HN 0.471 nan 8.370 nan 0.000 0.462 241 H N -2.146 116.913 119.070 -0.020 0.000 2.519 241 H HA 0.325 4.881 4.556 0.001 0.000 0.289 241 H C 1.005 176.318 175.328 -0.025 0.000 1.040 241 H CA -0.056 55.979 56.048 -0.021 0.000 1.165 241 H CB 0.631 30.383 29.762 -0.017 0.000 1.462 241 H HN 0.281 nan 8.280 nan 0.000 0.555 242 G N 1.830 110.678 108.800 0.081 0.000 2.144 242 G HA2 -0.284 3.676 3.960 0.001 0.000 0.218 242 G HA3 -0.284 3.676 3.960 0.001 0.000 0.218 242 G C 0.229 175.129 174.900 -0.001 0.000 0.988 242 G CA -0.146 44.966 45.100 0.019 0.000 0.659 242 G HN 0.401 nan 8.290 nan 0.000 0.522 243 K N 1.662 122.063 120.400 0.002 0.000 2.447 243 K HA 0.331 4.651 4.320 0.001 0.000 0.281 243 K C -1.799 174.758 176.600 -0.073 0.000 1.031 243 K CA -0.919 55.353 56.287 -0.025 0.000 1.019 243 K CB 0.607 33.094 32.500 -0.022 0.000 0.918 243 K HN 0.150 nan 8.250 nan 0.000 0.476 244 P HA 0.037 nan 4.420 nan 0.000 0.276 244 P C -0.975 176.193 177.300 -0.220 0.000 1.230 244 P CA -0.437 62.596 63.100 -0.112 0.000 0.776 244 P CB 1.100 32.760 31.700 -0.067 0.000 0.888 245 V N -0.190 119.546 119.914 -0.297 0.000 2.841 245 V HA 0.585 4.705 4.120 0.001 0.000 0.310 245 V C -0.642 175.240 176.094 -0.353 0.000 1.090 245 V CA -0.958 60.974 62.300 -0.614 0.000 0.930 245 V CB 2.580 33.856 31.823 -0.912 0.000 1.014 245 V HN 0.317 nan 8.190 nan 0.000 0.425 246 K N 3.678 123.922 120.400 -0.259 0.000 2.281 246 K HA 0.351 4.672 4.320 0.001 0.000 0.272 246 K C -0.254 176.406 176.600 0.100 0.000 1.048 246 K CA -0.399 55.876 56.287 -0.019 0.000 0.898 246 K CB 1.077 33.620 32.500 0.071 0.000 1.128 246 K HN 0.939 nan 8.250 nan 0.000 0.460 247 N N 2.673 121.406 118.700 0.055 0.000 2.411 247 N HA -0.071 4.669 4.740 0.001 0.000 0.265 247 N C 0.668 176.251 175.510 0.121 0.000 1.266 247 N CA 0.391 53.511 53.050 0.116 0.000 0.889 247 N CB 1.035 39.571 38.487 0.082 0.000 1.069 247 N HN 0.593 nan 8.380 nan 0.000 0.476 248 A N 4.840 127.753 122.820 0.156 0.000 2.121 248 A HA 0.029 4.350 4.320 0.001 0.000 0.218 248 A C 0.932 178.509 177.584 -0.012 0.000 1.154 248 A CA 0.636 52.708 52.037 0.058 0.000 0.679 248 A CB -0.135 18.951 19.000 0.142 0.000 0.795 248 A HN 0.657 nan 8.150 nan 0.000 0.458 249 L N 0.411 121.687 121.223 0.089 0.000 2.289 249 L HA 0.300 4.640 4.340 0.001 0.000 0.285 249 L C -0.638 176.287 176.870 0.092 0.000 1.049 249 L CA -0.691 54.225 54.840 0.127 0.000 0.804 249 L CB 1.348 43.537 42.059 0.218 0.000 1.195 249 L HN 0.118 nan 8.230 nan 0.000 0.428 250 D N 4.789 125.236 120.400 0.078 0.000 2.485 250 D HA 0.422 5.063 4.640 0.001 0.000 0.221 250 D C -0.793 175.561 176.300 0.090 0.000 1.112 250 D CA -0.057 53.977 54.000 0.057 0.000 0.911 250 D CB 0.329 41.142 40.800 0.022 0.000 1.019 250 D HN 0.274 nan 8.370 nan 0.000 0.516 251 L N 2.691 123.967 121.223 0.089 0.000 2.333 251 L HA 0.440 4.781 4.340 0.001 0.000 0.269 251 L C 0.853 177.761 176.870 0.063 0.000 1.010 251 L CA -1.143 53.752 54.840 0.091 0.000 0.818 251 L CB 1.848 43.942 42.059 0.058 0.000 1.306 251 L HN 0.086 nan 8.230 nan 0.000 0.430 252 K N 2.287 122.720 120.400 0.055 0.000 3.000 252 K HA 0.171 4.492 4.320 0.001 0.000 0.265 252 K C -1.094 175.541 176.600 0.058 0.000 1.260 252 K CA 0.277 56.589 56.287 0.043 0.000 1.209 252 K CB -0.346 32.185 32.500 0.051 0.000 1.484 252 K HN 0.239 nan 8.250 nan 0.000 0.283 253 F N 0.911 120.794 119.950 -0.112 0.000 2.671 253 F HA 0.154 4.682 4.527 0.001 0.000 0.332 253 F C -0.985 174.747 175.800 -0.114 0.000 1.189 253 F CA -1.500 56.419 58.000 -0.134 0.000 0.988 253 F CB 1.115 39.996 39.000 -0.198 0.000 1.258 253 F HN 0.011 nan 8.300 nan 0.000 0.471 254 D N 6.602 126.732 120.400 -0.451 0.000 2.338 254 D HA 0.114 4.755 4.640 0.001 0.000 0.255 254 D C 1.162 177.267 176.300 -0.324 0.000 1.237 254 D CA -0.050 53.768 54.000 -0.302 0.000 0.883 254 D CB 0.909 41.546 40.800 -0.273 0.000 1.087 254 D HN 0.537 nan 8.370 nan 0.000 0.485 255 M N 2.606 122.155 119.600 -0.085 0.000 2.446 255 M HA -0.115 4.365 4.480 0.001 0.000 0.263 255 M C 1.601 177.852 176.300 -0.081 0.000 1.066 255 M CA 0.767 56.060 55.300 -0.012 0.000 1.087 255 M CB -0.661 31.948 32.600 0.016 0.000 1.406 255 M HN 0.597 nan 8.290 nan 0.000 0.459 256 E N 1.095 121.224 120.200 -0.119 0.000 2.265 256 E HA -0.214 4.136 4.350 0.001 0.000 0.196 256 E C 1.668 178.201 176.600 -0.112 0.000 0.996 256 E CA 1.172 57.511 56.400 -0.101 0.000 0.832 256 E CB -0.103 29.540 29.700 -0.095 0.000 0.756 256 E HN 0.576 nan 8.360 nan 0.000 0.491 257 Q N 0.030 119.720 119.800 -0.184 0.000 2.297 257 Q HA -0.104 4.236 4.340 0.001 0.000 0.208 257 Q C 1.878 177.831 176.000 -0.079 0.000 0.981 257 Q CA 1.063 56.761 55.803 -0.175 0.000 0.876 257 Q CB -0.055 28.483 28.738 -0.332 0.000 0.921 257 Q HN 0.443 nan 8.270 nan 0.000 0.446 258 L N 0.464 121.659 121.223 -0.045 0.000 2.554 258 L HA 0.037 4.377 4.340 0.001 0.000 0.226 258 L C 0.856 177.732 176.870 0.010 0.000 1.137 258 L CA 0.010 54.854 54.840 0.007 0.000 0.863 258 L CB -0.058 42.017 42.059 0.025 0.000 0.985 258 L HN 0.063 nan 8.230 nan 0.000 0.451 259 K N 1.496 121.892 120.400 -0.006 0.000 2.491 259 K HA -0.121 4.199 4.320 0.001 0.000 0.279 259 K C -0.125 176.487 176.600 0.019 0.000 1.026 259 K CA 0.402 56.695 56.287 0.011 0.000 1.070 259 K CB 0.222 32.720 32.500 -0.003 0.000 0.887 259 K HN 0.103 nan 8.250 nan 0.000 0.481 260 D N 1.935 122.364 120.400 0.048 0.000 2.945 260 D HA -0.153 4.487 4.640 0.001 0.000 0.225 260 D C 0.381 176.682 176.300 0.002 0.000 1.158 260 D CA 1.527 55.549 54.000 0.037 0.000 0.805 260 D CB -1.350 39.460 40.800 0.016 0.000 1.098 260 D HN 0.642 nan 8.370 nan 0.000 0.426 261 S N -1.564 114.145 115.700 0.014 0.000 2.512 261 S HA 0.184 4.654 4.470 0.001 0.000 0.216 261 S C 0.726 175.344 174.600 0.030 0.000 1.006 261 S CA -0.379 57.835 58.200 0.023 0.000 0.915 261 S CB 0.977 64.236 63.200 0.099 0.000 0.824 261 S HN 0.211 nan 8.310 nan 0.000 0.497 262 I N 2.997 123.578 120.570 0.019 0.000 2.377 262 I HA 0.418 4.588 4.170 0.001 0.000 0.293 262 I C -0.577 175.536 176.117 -0.006 0.000 0.987 262 I CA -0.622 60.694 61.300 0.027 0.000 1.185 262 I CB 1.413 39.416 38.000 0.005 0.000 1.341 262 I HN 0.138 nan 8.210 nan 0.000 0.455 263 D N 6.365 126.769 120.400 0.006 0.000 2.422 263 D HA 0.152 4.793 4.640 0.001 0.000 0.227 263 D C 1.163 177.461 176.300 -0.003 0.000 1.190 263 D CA -0.183 53.814 54.000 -0.004 0.000 0.905 263 D CB 0.662 41.463 40.800 0.000 0.000 1.034 263 D HN 0.399 nan 8.370 nan 0.000 0.507 264 R N 2.118 122.603 120.500 -0.025 0.000 2.237 264 R HA -0.059 4.281 4.340 0.001 0.000 0.219 264 R C 1.087 177.361 176.300 -0.043 0.000 1.080 264 R CA 0.841 56.909 56.100 -0.054 0.000 0.995 264 R CB 0.358 30.611 30.300 -0.080 0.000 0.875 264 R HN 0.506 nan 8.270 nan 0.000 0.462 265 E N 0.282 120.473 120.200 -0.016 0.000 2.474 265 E HA 0.014 4.365 4.350 0.001 0.000 0.194 265 E C -0.133 176.475 176.600 0.012 0.000 1.041 265 E CA 0.359 56.755 56.400 -0.007 0.000 0.874 265 E CB 0.457 30.159 29.700 0.004 0.000 0.914 265 E HN 0.121 nan 8.360 nan 0.000 0.498 266 K N 1.732 122.149 120.400 0.028 0.000 2.533 266 K HA 0.281 4.601 4.320 0.001 0.000 0.207 266 K C -0.921 175.745 176.600 0.111 0.000 1.052 266 K CA -0.229 56.101 56.287 0.072 0.000 1.030 266 K CB 0.962 33.505 32.500 0.071 0.000 1.522 266 K HN -0.071 nan 8.250 nan 0.000 0.543 267 I N 1.671 122.295 120.570 0.091 0.000 2.436 267 I HA 0.534 4.705 4.170 0.001 0.000 0.289 267 I C -0.072 176.181 176.117 0.226 0.000 1.010 267 I CA -0.935 60.422 61.300 0.094 0.000 1.098 267 I CB 1.355 39.276 38.000 -0.131 0.000 1.266 267 I HN 0.363 nan 8.210 nan 0.000 0.434 268 A N 5.381 128.401 122.820 0.334 0.000 2.469 268 A HA 0.828 5.149 4.320 0.001 0.000 0.299 268 A C -1.344 176.465 177.584 0.375 0.000 1.098 268 A CA -0.707 51.543 52.037 0.355 0.000 0.737 268 A CB 2.353 21.511 19.000 0.263 0.000 1.312 268 A HN 0.486 nan 8.150 nan 0.000 0.414 269 V N 2.499 122.503 119.914 0.149 0.000 2.604 269 V HA 0.767 4.887 4.120 0.001 0.000 0.305 269 V C -1.043 174.967 176.094 -0.141 0.000 1.043 269 V CA -0.574 61.657 62.300 -0.116 0.000 0.888 269 V CB 1.158 32.626 31.823 -0.591 0.000 0.995 269 V HN 0.730 nan 8.190 nan 0.000 0.429 270 I N 5.300 125.757 120.570 -0.188 0.000 2.828 270 I HA 0.923 5.094 4.170 0.001 0.000 0.302 270 I C 0.234 175.941 176.117 -0.684 0.000 1.101 270 I CA -0.571 60.565 61.300 -0.274 0.000 1.031 270 I CB 2.445 40.417 38.000 -0.045 0.000 1.231 270 I HN 0.830 nan 8.210 nan 0.000 0.427 271 G N 1.966 110.327 108.800 -0.732 0.000 2.547 271 G HA2 0.302 4.263 3.960 0.001 0.000 0.291 271 G HA3 0.302 4.263 3.960 0.001 0.000 0.291 271 G C -2.298 172.260 174.900 -0.570 0.000 1.471 271 G CA -0.481 44.002 45.100 -1.028 0.000 0.798 271 G HN 0.711 nan 8.290 nan 0.000 0.504 272 H N 0.636 119.340 119.070 -0.610 0.000 2.466 272 H HA 0.616 5.172 4.556 0.001 0.000 0.338 272 H C 0.753 176.008 175.328 -0.121 0.000 1.091 272 H CA 0.513 56.366 56.048 -0.325 0.000 1.207 272 H CB 1.818 31.479 29.762 -0.169 0.000 1.466 272 H HN 0.954 nan 8.280 nan 0.000 0.493 273 S N 3.084 118.499 115.700 -0.475 0.000 4.141 273 S HA -0.332 4.138 4.470 0.001 0.000 0.622 273 S C 1.207 175.922 174.600 0.190 0.000 1.894 273 S CA 1.086 59.148 58.200 -0.231 0.000 4.238 273 S CB -1.445 61.461 63.200 -0.490 0.000 0.205 273 S HN 0.664 nan 8.310 nan 0.000 0.486 274 F N 3.050 123.095 119.950 0.159 0.000 2.202 274 F HA 0.095 4.622 4.527 0.001 0.000 0.301 274 F C 2.327 178.117 175.800 -0.018 0.000 1.082 274 F CA 2.258 60.401 58.000 0.239 0.000 1.313 274 F CB -1.284 37.869 39.000 0.254 0.000 1.024 274 F HN 0.484 nan 8.300 nan 0.000 0.495 275 G N -0.948 107.891 108.800 0.066 0.000 2.443 275 G HA2 -0.120 3.840 3.960 0.001 0.000 0.219 275 G HA3 -0.120 3.840 3.960 0.001 0.000 0.219 275 G C 1.957 176.739 174.900 -0.197 0.000 1.131 275 G CA 0.632 45.621 45.100 -0.184 0.000 0.775 275 G HN 0.565 nan 8.290 nan 0.000 0.547 276 G N 0.991 109.723 108.800 -0.113 0.000 2.403 276 G HA2 0.117 4.078 3.960 0.001 0.000 0.216 276 G HA3 0.117 4.078 3.960 0.001 0.000 0.216 276 G C 2.001 176.884 174.900 -0.028 0.000 1.154 276 G CA 1.299 46.338 45.100 -0.102 0.000 0.784 276 G HN 0.543 nan 8.290 nan 0.000 0.538 277 A N 0.479 123.336 122.820 0.061 0.000 1.933 277 A HA -0.023 4.297 4.320 0.001 0.000 0.218 277 A C 2.503 180.067 177.584 -0.035 0.000 1.175 277 A CA 2.407 54.470 52.037 0.043 0.000 0.628 277 A CB -0.908 18.141 19.000 0.081 0.000 0.814 277 A HN 0.279 nan 8.150 nan 0.000 0.444 278 T N -0.314 114.199 114.554 -0.068 0.000 2.788 278 T HA -0.110 4.241 4.350 0.001 0.000 0.268 278 T C 1.865 176.435 174.700 -0.218 0.000 1.044 278 T CA 1.413 63.407 62.100 -0.177 0.000 1.139 278 T CB -0.423 68.284 68.868 -0.268 0.000 0.867 278 T HN 0.166 nan 8.240 nan 0.000 0.454 279 V N 1.382 121.156 119.914 -0.232 0.000 2.282 279 V HA -0.195 3.926 4.120 0.001 0.000 0.249 279 V C 2.347 178.307 176.094 -0.223 0.000 1.057 279 V CA 1.683 63.821 62.300 -0.270 0.000 1.032 279 V CB -0.556 31.107 31.823 -0.268 0.000 0.645 279 V HN 0.487 nan 8.190 nan 0.000 0.447 280 I N -0.713 119.761 120.570 -0.159 0.000 2.202 280 I HA -0.257 3.914 4.170 0.001 0.000 0.242 280 I C 2.628 178.664 176.117 -0.134 0.000 1.091 280 I CA 1.546 62.772 61.300 -0.123 0.000 1.368 280 I CB -0.333 37.635 38.000 -0.053 0.000 1.058 280 I HN 0.317 nan 8.210 nan 0.000 0.410 281 Q N 0.672 120.386 119.800 -0.144 0.000 2.096 281 Q HA -0.190 4.150 4.340 0.001 0.000 0.204 281 Q C 2.107 178.023 176.000 -0.139 0.000 0.982 281 Q CA 2.455 58.173 55.803 -0.142 0.000 0.850 281 Q CB -0.363 28.291 28.738 -0.139 0.000 0.901 281 Q HN 0.392 nan 8.270 nan 0.000 0.422 282 T N 0.672 115.113 114.554 -0.189 0.000 2.708 282 T HA -0.102 4.248 4.350 0.001 0.000 0.266 282 T C 1.696 176.295 174.700 -0.168 0.000 1.037 282 T CA 1.309 63.273 62.100 -0.226 0.000 1.146 282 T CB -0.273 68.332 68.868 -0.439 0.000 0.865 282 T HN 0.223 nan 8.240 nan 0.000 0.435 283 L N 0.758 121.876 121.223 -0.174 0.000 2.012 283 L HA -0.129 4.211 4.340 0.001 0.000 0.210 283 L C 2.870 179.727 176.870 -0.022 0.000 1.073 283 L CA 1.231 56.030 54.840 -0.067 0.000 0.748 283 L CB -0.605 41.407 42.059 -0.077 0.000 0.891 283 L HN 0.278 nan 8.230 nan 0.000 0.431 284 S N -0.616 115.053 115.700 -0.052 0.000 2.402 284 S HA -0.167 4.304 4.470 0.001 0.000 0.229 284 S C 1.737 176.324 174.600 -0.022 0.000 1.021 284 S CA 1.286 59.462 58.200 -0.039 0.000 0.974 284 S CB -0.062 63.097 63.200 -0.069 0.000 0.800 284 S HN 0.455 nan 8.310 nan 0.000 0.484 285 E N -0.302 119.886 120.200 -0.020 0.000 2.340 285 E HA 0.072 4.423 4.350 0.001 0.000 0.194 285 E C -0.269 176.356 176.600 0.041 0.000 0.996 285 E CA 0.220 56.619 56.400 -0.001 0.000 0.869 285 E CB 0.279 29.971 29.700 -0.014 0.000 0.835 285 E HN 0.273 nan 8.360 nan 0.000 0.493 286 D N 0.362 120.816 120.400 0.090 0.000 2.358 286 D HA 0.037 4.678 4.640 0.001 0.000 0.253 286 D C 0.097 176.507 176.300 0.184 0.000 1.288 286 D CA -0.248 53.849 54.000 0.163 0.000 0.950 286 D CB 1.384 42.370 40.800 0.310 0.000 1.197 286 D HN -0.229 nan 8.370 nan 0.000 0.550 287 Q N 2.592 122.446 119.800 0.090 0.000 2.488 287 Q HA 0.042 4.383 4.340 0.001 0.000 0.211 287 Q C 1.395 177.421 176.000 0.043 0.000 0.967 287 Q CA 1.125 56.968 55.803 0.067 0.000 0.926 287 Q CB 0.129 28.887 28.738 0.034 0.000 0.992 287 Q HN 0.407 nan 8.270 nan 0.000 0.506 288 R N -1.211 119.286 120.500 -0.004 0.000 2.148 288 R HA -0.037 4.303 4.340 0.001 0.000 0.227 288 R C -0.141 176.061 176.300 -0.163 0.000 1.103 288 R CA 0.273 56.299 56.100 -0.123 0.000 0.983 288 R CB -0.104 30.045 30.300 -0.252 0.000 0.874 288 R HN 0.144 nan 8.270 nan 0.000 0.451 289 F N 0.782 120.739 119.950 0.012 0.000 2.495 289 F HA 0.083 4.610 4.527 0.001 0.000 0.365 289 F C 1.694 177.507 175.800 0.022 0.000 1.090 289 F CA 0.016 58.028 58.000 0.020 0.000 1.235 289 F CB 0.694 39.700 39.000 0.009 0.000 1.119 289 F HN -0.266 nan 8.300 nan 0.000 0.562 290 R N 1.743 122.359 120.500 0.194 0.000 2.189 290 R HA 0.152 4.492 4.340 0.001 0.000 0.203 290 R C -0.052 176.321 176.300 0.121 0.000 1.012 290 R CA 0.602 56.776 56.100 0.123 0.000 1.015 290 R CB -0.236 30.120 30.300 0.094 0.000 0.938 290 R HN 0.763 nan 8.270 nan 0.000 0.472 291 C N -3.580 115.821 119.300 0.169 0.000 3.306 291 C HA 0.857 5.317 4.460 0.001 0.000 0.335 291 C C -0.230 174.857 174.990 0.163 0.000 1.382 291 C CA -0.904 58.206 59.018 0.153 0.000 1.254 291 C CB 1.461 29.308 27.740 0.178 0.000 1.555 291 C HN 0.302 nan 8.230 nan 0.000 0.463 292 G N 0.147 109.027 108.800 0.133 0.000 2.612 292 G HA2 0.785 4.746 3.960 0.001 0.000 0.298 292 G HA3 0.785 4.746 3.960 0.001 0.000 0.298 292 G C -1.713 173.156 174.900 -0.052 0.000 1.336 292 G CA -0.747 44.352 45.100 -0.001 0.000 0.953 292 G HN 0.989 nan 8.290 nan 0.000 0.482 293 I N 1.145 121.637 120.570 -0.129 0.000 2.447 293 I HA 0.515 4.686 4.170 0.001 0.000 0.287 293 I C 0.156 176.090 176.117 -0.306 0.000 1.023 293 I CA -0.931 60.226 61.300 -0.239 0.000 1.083 293 I CB 2.228 40.142 38.000 -0.143 0.000 1.245 293 I HN 0.577 nan 8.210 nan 0.000 0.434 294 A N 8.012 130.603 122.820 -0.383 0.000 2.253 294 A HA 0.705 5.026 4.320 0.001 0.000 0.316 294 A C -0.477 176.933 177.584 -0.291 0.000 1.327 294 A CA -0.440 51.416 52.037 -0.301 0.000 0.917 294 A CB 0.273 19.123 19.000 -0.250 0.000 1.162 294 A HN 0.725 nan 8.150 nan 0.000 0.535 295 L N 2.533 123.545 121.223 -0.351 0.000 2.268 295 L HA 0.249 4.590 4.340 0.001 0.000 0.289 295 L C -0.076 176.507 176.870 -0.478 0.000 1.064 295 L CA -0.466 54.015 54.840 -0.598 0.000 0.824 295 L CB 0.200 41.837 42.059 -0.704 0.000 1.202 295 L HN 0.748 nan 8.230 nan 0.000 0.433 296 D N 2.922 123.106 120.400 -0.359 0.000 2.697 296 D HA -0.180 4.461 4.640 0.001 0.000 0.235 296 D C 0.489 176.814 176.300 0.043 0.000 1.167 296 D CA 0.886 54.862 54.000 -0.040 0.000 0.656 296 D CB -0.080 40.743 40.800 0.037 0.000 1.025 296 D HN 0.709 nan 8.370 nan 0.000 0.419 297 A N 0.455 123.344 122.820 0.114 0.000 2.540 297 A HA 0.227 4.548 4.320 0.001 0.000 0.239 297 A C 0.182 177.982 177.584 0.361 0.000 1.061 297 A CA 0.161 52.309 52.037 0.184 0.000 0.758 297 A CB 0.203 19.345 19.000 0.236 0.000 0.991 297 A HN 0.445 nan 8.150 nan 0.000 0.502 298 W N 4.504 125.895 121.300 0.152 0.000 2.283 298 W HA 0.479 5.140 4.660 0.001 0.000 0.317 298 W C 0.250 176.855 176.519 0.144 0.000 1.042 298 W CA -1.200 56.276 57.345 0.219 0.000 1.348 298 W CB 0.811 30.388 29.460 0.195 0.000 1.216 298 W HN 0.630 nan 8.180 nan 0.000 0.404 299 M N 5.391 124.961 119.600 -0.050 0.000 2.541 299 M HA -0.039 4.442 4.480 0.001 0.000 0.252 299 M C 1.692 177.834 176.300 -0.264 0.000 1.125 299 M CA 0.296 55.542 55.300 -0.091 0.000 1.091 299 M CB -1.368 31.239 32.600 0.012 0.000 1.420 299 M HN 0.598 nan 8.290 nan 0.000 0.486 300 F N 3.080 122.603 119.950 -0.711 0.000 2.087 300 F HA -0.177 4.350 4.527 0.001 0.000 0.299 300 F C -0.828 174.607 175.800 -0.609 0.000 1.100 300 F CA 2.134 59.731 58.000 -0.671 0.000 1.226 300 F CB -1.552 36.924 39.000 -0.873 0.000 0.983 300 F HN 0.145 nan 8.300 nan 0.000 0.479 301 P HA -0.085 nan 4.420 nan 0.000 0.225 301 P C -0.048 177.012 177.300 -0.399 0.000 1.148 301 P CA 0.946 63.708 63.100 -0.564 0.000 0.779 301 P CB -0.081 31.398 31.700 -0.367 0.000 0.780 302 L N -0.577 120.438 121.223 -0.347 0.000 2.397 302 L HA 0.328 4.669 4.340 0.001 0.000 0.271 302 L C 1.297 177.974 176.870 -0.321 0.000 1.148 302 L CA -0.718 53.937 54.840 -0.308 0.000 0.825 302 L CB 0.328 42.191 42.059 -0.325 0.000 1.117 302 L HN -0.038 nan 8.230 nan 0.000 0.456 303 G N 0.470 109.088 108.800 -0.304 0.000 2.503 303 G HA2 0.069 4.029 3.960 0.001 0.000 0.257 303 G HA3 0.069 4.029 3.960 0.001 0.000 0.257 303 G C 0.360 175.099 174.900 -0.268 0.000 1.214 303 G CA -0.446 44.513 45.100 -0.235 0.000 0.839 303 G HN 0.735 nan 8.290 nan 0.000 0.559 304 D N 0.133 120.475 120.400 -0.096 0.000 2.264 304 D HA -0.119 4.521 4.640 0.001 0.000 0.208 304 D C 2.290 178.594 176.300 0.006 0.000 0.966 304 D CA 0.948 54.980 54.000 0.054 0.000 0.864 304 D CB 0.271 41.121 40.800 0.083 0.000 0.933 304 D HN 0.726 nan 8.370 nan 0.000 0.499 305 E N 1.053 121.205 120.200 -0.081 0.000 2.358 305 E HA -0.087 4.263 4.350 0.001 0.000 0.195 305 E C 2.046 178.579 176.600 -0.112 0.000 1.010 305 E CA 0.269 56.631 56.400 -0.062 0.000 0.856 305 E CB -0.529 29.136 29.700 -0.060 0.000 0.795 305 E HN 0.121 nan 8.360 nan 0.000 0.504 306 V N 0.429 120.182 119.914 -0.268 0.000 2.871 306 V HA -0.182 3.939 4.120 0.001 0.000 0.256 306 V C 1.522 177.488 176.094 -0.214 0.000 1.082 306 V CA 1.056 63.191 62.300 -0.275 0.000 1.105 306 V CB -0.714 30.884 31.823 -0.375 0.000 0.713 306 V HN 0.130 nan 8.190 nan 0.000 0.473 307 Y N 1.233 121.527 120.300 -0.010 0.000 2.274 307 Y HA -0.120 4.431 4.550 0.001 0.000 0.290 307 Y C 2.676 178.589 175.900 0.021 0.000 1.145 307 Y CA 1.502 59.609 58.100 0.013 0.000 1.203 307 Y CB -0.650 37.818 38.460 0.014 0.000 0.984 307 Y HN 0.513 nan 8.280 nan 0.000 0.533 308 S N -0.460 115.324 115.700 0.140 0.000 2.634 308 S HA 0.183 4.653 4.470 0.001 0.000 0.221 308 S C 0.891 175.517 174.600 0.044 0.000 0.952 308 S CA -0.346 57.907 58.200 0.088 0.000 0.930 308 S CB -0.151 63.091 63.200 0.069 0.000 0.780 308 S HN 0.353 nan 8.310 nan 0.000 0.498 309 R N 0.825 121.338 120.500 0.022 0.000 2.776 309 R HA 0.445 4.785 4.340 0.001 0.000 0.391 309 R C -1.103 175.192 176.300 -0.009 0.000 1.116 309 R CA -0.061 56.037 56.100 -0.002 0.000 1.056 309 R CB 0.400 30.686 30.300 -0.025 0.000 1.369 309 R HN 0.406 nan 8.270 nan 0.000 0.590 310 I N 1.618 122.191 120.570 0.005 0.000 2.555 310 I HA 0.251 4.421 4.170 0.001 0.000 0.275 310 I C -1.699 174.416 176.117 -0.004 0.000 1.082 310 I CA -2.014 59.283 61.300 -0.004 0.000 1.167 310 I CB 1.774 39.774 38.000 -0.000 0.000 1.312 310 I HN -0.123 nan 8.210 nan 0.000 0.493 311 P HA -0.046 nan 4.420 nan 0.000 0.222 311 P C 0.205 177.498 177.300 -0.013 0.000 1.153 311 P CA 0.953 64.052 63.100 -0.002 0.000 0.798 311 P CB 0.258 31.961 31.700 0.005 0.000 0.796 312 Q N 0.519 120.312 119.800 -0.013 0.000 2.312 312 Q HA 0.323 4.664 4.340 0.001 0.000 0.236 312 Q C -2.305 173.660 176.000 -0.059 0.000 0.965 312 Q CA -2.001 53.789 55.803 -0.021 0.000 0.894 312 Q CB -0.882 27.864 28.738 0.014 0.000 1.225 312 Q HN 0.052 nan 8.270 nan 0.000 0.478 313 P HA 0.003 nan 4.420 nan 0.000 0.265 313 P C -1.374 175.940 177.300 0.023 0.000 1.193 313 P CA -0.021 62.971 63.100 -0.180 0.000 0.765 313 P CB 0.418 31.698 31.700 -0.699 0.000 0.823 314 L N 4.789 126.022 121.223 0.017 0.000 2.436 314 L HA 0.662 5.002 4.340 0.001 0.000 0.268 314 L C -1.796 174.885 176.870 -0.313 0.000 0.974 314 L CA -0.730 54.013 54.840 -0.161 0.000 0.826 314 L CB 1.383 43.263 42.059 -0.297 0.000 1.291 314 L HN 0.114 nan 8.230 nan 0.000 0.406 315 F N 5.243 124.708 119.950 -0.809 0.000 2.449 315 F HA 0.574 5.102 4.527 0.001 0.000 0.342 315 F C -1.394 174.034 175.800 -0.620 0.000 1.127 315 F CA -1.629 55.838 58.000 -0.888 0.000 0.975 315 F CB 1.143 39.211 39.000 -1.553 0.000 1.146 315 F HN 0.296 nan 8.300 nan 0.000 0.444 316 F N 6.905 126.843 119.950 -0.020 0.000 2.391 316 F HA 0.454 4.981 4.527 0.001 0.000 0.359 316 F C 0.105 175.696 175.800 -0.349 0.000 1.122 316 F CA -0.510 57.398 58.000 -0.154 0.000 1.120 316 F CB 0.828 39.834 39.000 0.011 0.000 1.142 316 F HN 0.190 nan 8.300 nan 0.000 0.483 317 I N 4.679 125.044 120.570 -0.342 0.000 2.328 317 I HA 0.291 4.461 4.170 0.001 0.000 0.287 317 I C -0.575 175.510 176.117 -0.055 0.000 1.012 317 I CA -0.611 60.514 61.300 -0.291 0.000 1.195 317 I CB 0.779 38.521 38.000 -0.431 0.000 1.350 317 I HN 0.484 nan 8.210 nan 0.000 0.464 318 N N 3.751 122.518 118.700 0.112 0.000 2.430 318 N HA 0.386 5.126 4.740 0.001 0.000 0.298 318 N C -0.271 175.456 175.510 0.361 0.000 1.130 318 N CA -0.511 52.666 53.050 0.211 0.000 0.894 318 N CB 1.962 40.544 38.487 0.158 0.000 1.209 318 N HN 0.603 nan 8.380 nan 0.000 0.503 319 S N -0.827 115.160 115.700 0.479 0.000 2.632 319 S HA 0.161 4.631 4.470 0.001 0.000 0.267 319 S C 1.008 175.741 174.600 0.221 0.000 1.276 319 S CA -0.407 58.018 58.200 0.374 0.000 0.998 319 S CB 1.515 64.990 63.200 0.458 0.000 0.953 319 S HN 0.675 nan 8.310 nan 0.000 0.547 320 E N 0.041 120.296 120.200 0.091 0.000 2.051 320 E HA -0.083 4.268 4.350 0.001 0.000 0.189 320 E C 0.909 177.446 176.600 -0.106 0.000 0.979 320 E CA 0.956 57.293 56.400 -0.104 0.000 0.803 320 E CB -0.199 29.289 29.700 -0.354 0.000 0.761 320 E HN 0.840 nan 8.360 nan 0.000 0.451 321 Y N -1.211 119.186 120.300 0.161 0.000 2.523 321 Y HA 0.041 4.592 4.550 0.001 0.000 0.279 321 Y C 1.539 177.553 175.900 0.191 0.000 1.139 321 Y CA 0.224 58.408 58.100 0.140 0.000 1.296 321 Y CB 0.044 38.564 38.460 0.100 0.000 1.045 321 Y HN 0.173 nan 8.280 nan 0.000 0.538 322 F N 0.577 120.664 119.950 0.228 0.000 2.293 322 F HA 0.021 4.548 4.527 0.001 0.000 0.297 322 F C 1.105 177.027 175.800 0.202 0.000 1.089 322 F CA 0.544 58.638 58.000 0.158 0.000 1.377 322 F CB -0.056 39.020 39.000 0.127 0.000 1.051 322 F HN -0.152 nan 8.300 nan 0.000 0.511 323 Q N 0.862 120.732 119.800 0.116 0.000 2.368 323 Q HA 0.241 4.581 4.340 0.001 0.000 0.237 323 Q C -1.206 174.811 176.000 0.027 0.000 0.987 323 Q CA -0.109 55.671 55.803 -0.038 0.000 0.896 323 Q CB 1.213 29.961 28.738 0.018 0.000 1.241 323 Q HN 0.503 nan 8.270 nan 0.000 0.485 324 Y N -2.971 117.227 120.300 -0.170 0.000 2.581 324 Y HA 0.374 4.925 4.550 0.001 0.000 0.337 324 Y C -2.391 173.446 175.900 -0.104 0.000 1.108 324 Y CA -2.465 55.555 58.100 -0.134 0.000 1.033 324 Y CB 0.653 39.014 38.460 -0.165 0.000 1.318 324 Y HN 0.278 nan 8.280 nan 0.000 0.459 325 P HA -0.213 nan 4.420 nan 0.000 0.216 325 P C 1.461 178.701 177.300 -0.101 0.000 1.150 325 P CA 3.034 66.094 63.100 -0.065 0.000 0.843 325 P CB -0.062 31.631 31.700 -0.012 0.000 0.787 326 A N -0.844 121.980 122.820 0.007 0.000 2.019 326 A HA -0.220 4.100 4.320 0.001 0.000 0.219 326 A C 2.283 179.763 177.584 -0.173 0.000 1.164 326 A CA 1.590 53.620 52.037 -0.011 0.000 0.644 326 A CB -1.436 17.669 19.000 0.175 0.000 0.805 326 A HN 0.222 nan 8.150 nan 0.000 0.449 327 N N -0.287 118.116 118.700 -0.496 0.000 2.251 327 N HA -0.071 4.669 4.740 0.001 0.000 0.181 327 N C 1.586 176.875 175.510 -0.368 0.000 1.019 327 N CA 1.041 53.773 53.050 -0.531 0.000 0.862 327 N CB -0.043 37.817 38.487 -1.046 0.000 0.992 327 N HN 0.303 nan 8.380 nan 0.000 0.429 328 I N 2.097 122.448 120.570 -0.364 0.000 2.226 328 I HA -0.221 3.949 4.170 0.001 0.000 0.245 328 I C 2.303 178.246 176.117 -0.289 0.000 1.100 328 I CA 0.840 61.959 61.300 -0.302 0.000 1.374 328 I CB -0.980 36.877 38.000 -0.238 0.000 1.057 328 I HN 0.194 nan 8.210 nan 0.000 0.413 329 I N 0.829 121.253 120.570 -0.245 0.000 2.194 329 I HA -0.350 3.820 4.170 0.001 0.000 0.246 329 I C 2.444 178.378 176.117 -0.304 0.000 1.093 329 I CA 1.592 62.752 61.300 -0.233 0.000 1.355 329 I CB -0.369 37.526 38.000 -0.174 0.000 1.046 329 I HN 0.237 nan 8.210 nan 0.000 0.413 330 K N 0.238 120.442 120.400 -0.328 0.000 2.103 330 K HA -0.076 4.244 4.320 0.001 0.000 0.204 330 K C 2.139 178.484 176.600 -0.424 0.000 1.052 330 K CA 1.216 57.208 56.287 -0.491 0.000 0.945 330 K CB -0.105 32.218 32.500 -0.296 0.000 0.722 330 K HN 0.273 nan 8.250 nan 0.000 0.443 331 M N 0.788 120.177 119.600 -0.352 0.000 2.117 331 M HA -0.155 4.325 4.480 0.001 0.000 0.262 331 M C 1.762 177.922 176.300 -0.234 0.000 1.065 331 M CA 1.388 56.402 55.300 -0.475 0.000 1.114 331 M CB -0.097 31.907 32.600 -0.992 0.000 1.361 331 M HN -0.094 nan 8.290 nan 0.000 0.408 332 K N 0.681 120.906 120.400 -0.292 0.000 2.288 332 K HA -0.039 4.282 4.320 0.001 0.000 0.201 332 K C 1.645 178.191 176.600 -0.090 0.000 1.048 332 K CA 1.019 57.148 56.287 -0.264 0.000 0.956 332 K CB -0.270 32.027 32.500 -0.338 0.000 0.746 332 K HN 0.411 nan 8.250 nan 0.000 0.461 333 K N -0.004 120.279 120.400 -0.196 0.000 2.362 333 K HA -0.044 4.276 4.320 0.001 0.000 0.200 333 K C 1.788 178.407 176.600 0.033 0.000 1.046 333 K CA 0.618 56.798 56.287 -0.178 0.000 0.952 333 K CB -0.063 32.130 32.500 -0.512 0.000 0.753 333 K HN 0.074 nan 8.250 nan 0.000 0.466 334 C N 0.274 119.679 119.300 0.175 0.000 2.500 334 C HA 0.051 4.511 4.460 0.001 0.000 0.273 334 C C 0.847 175.992 174.990 0.260 0.000 1.428 334 C CA -0.484 58.714 59.018 0.299 0.000 1.766 334 C CB -0.947 27.045 27.740 0.420 0.000 1.817 334 C HN 0.236 nan 8.230 nan 0.000 0.543 335 Y N 1.799 122.145 120.300 0.077 0.000 2.301 335 Y HA 0.461 5.011 4.550 0.001 0.000 0.328 335 Y C 0.758 176.688 175.900 0.051 0.000 1.242 335 Y CA 0.202 58.346 58.100 0.073 0.000 1.323 335 Y CB 0.722 39.210 38.460 0.047 0.000 1.266 335 Y HN 0.244 nan 8.280 nan 0.000 0.527 336 S N 1.455 117.252 115.700 0.162 0.000 2.586 336 S HA 0.344 4.814 4.470 0.001 0.000 0.277 336 S C -2.707 171.941 174.600 0.080 0.000 1.131 336 S CA -1.233 57.034 58.200 0.113 0.000 0.848 336 S CB 1.586 64.834 63.200 0.079 0.000 1.091 336 S HN 0.203 nan 8.310 nan 0.000 0.453 337 P HA -0.097 nan 4.420 nan 0.000 0.216 337 P C 0.797 178.121 177.300 0.041 0.000 1.150 337 P CA 1.778 64.913 63.100 0.058 0.000 0.843 337 P CB -0.176 31.552 31.700 0.047 0.000 0.787 338 D N -1.858 118.562 120.400 0.033 0.000 2.328 338 D HA -0.008 4.632 4.640 0.001 0.000 0.221 338 D C 0.250 176.557 176.300 0.012 0.000 1.072 338 D CA 0.392 54.406 54.000 0.022 0.000 0.850 338 D CB 0.016 40.828 40.800 0.020 0.000 0.922 338 D HN 0.096 nan 8.370 nan 0.000 0.516 339 K N 0.566 120.969 120.400 0.005 0.000 2.328 339 K HA 0.341 4.661 4.320 0.001 0.000 0.246 339 K C -0.630 175.942 176.600 -0.046 0.000 0.955 339 K CA -0.857 55.416 56.287 -0.022 0.000 0.817 339 K CB 2.306 34.788 32.500 -0.029 0.000 1.208 339 K HN -0.110 nan 8.250 nan 0.000 0.432 340 E N 2.769 122.927 120.200 -0.070 0.000 2.130 340 E HA 0.134 4.484 4.350 0.001 0.000 0.284 340 E C -0.918 175.612 176.600 -0.117 0.000 1.018 340 E CA -0.254 56.100 56.400 -0.077 0.000 0.817 340 E CB 0.543 30.171 29.700 -0.120 0.000 1.078 340 E HN 0.263 nan 8.360 nan 0.000 0.396 341 R N 4.373 124.782 120.500 -0.152 0.000 2.575 341 R HA 0.527 4.867 4.340 0.001 0.000 0.293 341 R C -0.635 175.627 176.300 -0.064 0.000 0.983 341 R CA -0.975 54.957 56.100 -0.281 0.000 0.887 341 R CB 1.568 31.275 30.300 -0.988 0.000 1.184 341 R HN 0.378 nan 8.270 nan 0.000 0.445 342 K N 2.251 122.691 120.400 0.066 0.000 2.435 342 K HA 0.555 4.876 4.320 0.001 0.000 0.251 342 K C -0.635 176.252 176.600 0.478 0.000 0.954 342 K CA -0.742 55.663 56.287 0.196 0.000 0.820 342 K CB 3.082 35.538 32.500 -0.074 0.000 1.292 342 K HN 0.574 nan 8.250 nan 0.000 0.436 343 M N 3.310 123.202 119.600 0.487 0.000 2.378 343 M HA 0.546 5.027 4.480 0.001 0.000 0.289 343 M C -1.618 174.903 176.300 0.367 0.000 1.136 343 M CA -0.762 54.821 55.300 0.472 0.000 0.917 343 M CB 1.856 34.684 32.600 0.379 0.000 1.669 343 M HN 0.706 nan 8.290 nan 0.000 0.461 344 I N -0.370 120.377 120.570 0.295 0.000 2.969 344 I HA 0.747 4.917 4.170 0.001 0.000 0.307 344 I C -1.280 174.914 176.117 0.129 0.000 1.149 344 I CA -0.598 60.827 61.300 0.209 0.000 1.008 344 I CB 2.720 40.869 38.000 0.248 0.000 1.232 344 I HN 0.526 nan 8.210 nan 0.000 0.435 345 T N 4.548 119.164 114.554 0.105 0.000 2.841 345 T HA 0.573 4.923 4.350 0.001 0.000 0.283 345 T C -0.217 174.529 174.700 0.076 0.000 1.000 345 T CA -0.337 61.818 62.100 0.090 0.000 0.977 345 T CB 1.567 70.468 68.868 0.056 0.000 0.979 345 T HN 0.398 nan 8.240 nan 0.000 0.446 346 I N 3.454 124.073 120.570 0.082 0.000 2.322 346 I HA 0.255 4.425 4.170 0.001 0.000 0.292 346 I C 0.916 177.043 176.117 0.015 0.000 1.060 346 I CA -0.570 60.755 61.300 0.040 0.000 1.309 346 I CB 0.507 38.511 38.000 0.007 0.000 1.415 346 I HN 0.359 nan 8.210 nan 0.000 0.492 347 R N 4.664 125.169 120.500 0.008 0.000 2.522 347 R HA 0.178 4.518 4.340 0.001 0.000 0.284 347 R C 1.210 177.517 176.300 0.011 0.000 1.032 347 R CA 0.872 56.967 56.100 -0.008 0.000 1.049 347 R CB 0.219 30.523 30.300 0.006 0.000 0.956 347 R HN 1.029 nan 8.270 nan 0.000 0.422 348 G N 1.478 110.285 108.800 0.012 0.000 2.199 348 G HA2 -0.332 3.628 3.960 0.001 0.000 0.254 348 G HA3 -0.332 3.628 3.960 0.001 0.000 0.254 348 G C 0.148 175.173 174.900 0.208 0.000 0.982 348 G CA 0.332 45.524 45.100 0.153 0.000 0.632 348 G HN 0.711 nan 8.290 nan 0.000 0.529 349 S N -0.374 115.392 115.700 0.110 0.000 2.632 349 S HA 0.821 5.291 4.470 0.001 0.000 0.271 349 S C 0.406 175.139 174.600 0.222 0.000 1.260 349 S CA 0.038 58.290 58.200 0.087 0.000 1.010 349 S CB 2.410 65.588 63.200 -0.037 0.000 0.965 349 S HN 1.820 nan 8.310 nan 0.000 0.534 350 V N -0.889 119.114 119.914 0.148 0.000 3.103 350 V HA 0.517 4.637 4.120 0.001 0.000 0.318 350 V C 1.215 177.465 176.094 0.260 0.000 1.114 350 V CA -0.718 61.722 62.300 0.233 0.000 1.020 350 V CB 0.772 32.661 31.823 0.110 0.000 1.085 350 V HN 1.016 nan 8.190 nan 0.000 0.446 351 H N 0.582 119.790 119.070 0.230 0.000 2.387 351 H HA -0.067 4.489 4.556 0.001 0.000 0.299 351 H C 1.906 177.395 175.328 0.268 0.000 1.099 351 H CA 2.607 58.804 56.048 0.248 0.000 1.315 351 H CB 0.232 30.052 29.762 0.098 0.000 1.380 351 H HN 0.706 nan 8.280 nan 0.000 0.513 352 Q N -0.087 119.794 119.800 0.136 0.000 2.472 352 Q HA -0.026 4.315 4.340 0.001 0.000 0.208 352 Q C 1.460 177.366 176.000 -0.157 0.000 0.958 352 Q CA 0.146 55.941 55.803 -0.013 0.000 0.932 352 Q CB 0.024 28.761 28.738 -0.001 0.000 1.007 352 Q HN 0.568 nan 8.270 nan 0.000 0.508 353 N N -0.002 118.568 118.700 -0.217 0.000 2.443 353 N HA -0.099 4.641 4.740 0.001 0.000 0.184 353 N C 0.892 176.073 175.510 -0.548 0.000 1.037 353 N CA 0.828 53.618 53.050 -0.434 0.000 0.896 353 N CB -0.050 38.140 38.487 -0.494 0.000 0.959 353 N HN 0.251 nan 8.380 nan 0.000 0.442 354 F N 0.362 120.152 119.950 -0.268 0.000 2.743 354 F HA 0.260 4.787 4.527 0.001 0.000 0.297 354 F C 1.293 176.942 175.800 -0.251 0.000 1.131 354 F CA -0.158 57.677 58.000 -0.275 0.000 1.426 354 F CB 0.076 38.823 39.000 -0.423 0.000 1.116 354 F HN -0.137 nan 8.300 nan 0.000 0.583 355 A N -0.414 122.268 122.820 -0.230 0.000 2.322 355 A HA 0.410 4.730 4.320 0.001 0.000 0.327 355 A C 0.549 178.000 177.584 -0.222 0.000 1.134 355 A CA -0.554 51.247 52.037 -0.392 0.000 0.831 355 A CB 0.501 19.194 19.000 -0.512 0.000 1.288 355 A HN 0.026 nan 8.150 nan 0.000 0.472 356 D N 0.134 120.427 120.400 -0.179 0.000 2.310 356 D HA -0.060 4.580 4.640 0.001 0.000 0.212 356 D C 0.958 177.209 176.300 -0.083 0.000 0.965 356 D CA 1.219 55.203 54.000 -0.027 0.000 0.879 356 D CB -0.193 40.629 40.800 0.036 0.000 0.921 356 D HN 0.540 nan 8.370 nan 0.000 0.510 357 F N 0.519 120.449 119.950 -0.034 0.000 2.451 357 F HA -0.100 4.428 4.527 0.001 0.000 0.299 357 F C 2.483 178.183 175.800 -0.166 0.000 1.101 357 F CA 0.741 58.712 58.000 -0.048 0.000 1.436 357 F CB -0.263 38.708 39.000 -0.048 0.000 1.074 357 F HN -0.102 nan 8.300 nan 0.000 0.553 358 T N -1.094 113.353 114.554 -0.177 0.000 3.007 358 T HA -0.150 4.201 4.350 0.001 0.000 0.270 358 T C 1.345 175.706 174.700 -0.564 0.000 1.107 358 T CA 1.222 63.076 62.100 -0.410 0.000 1.118 358 T CB -0.360 68.127 68.868 -0.635 0.000 0.889 358 T HN 0.157 nan 8.240 nan 0.000 0.506 359 F N -0.116 119.744 119.950 -0.150 0.000 2.721 359 F HA 0.533 5.061 4.527 0.001 0.000 0.301 359 F C 2.033 177.721 175.800 -0.188 0.000 1.096 359 F CA -0.250 57.639 58.000 -0.185 0.000 1.308 359 F CB -0.154 38.680 39.000 -0.277 0.000 1.086 359 F HN 0.135 nan 8.300 nan 0.000 0.587 360 A N -0.359 122.435 122.820 -0.044 0.000 2.178 360 A HA 0.199 4.519 4.320 0.001 0.000 0.211 360 A C 1.149 178.854 177.584 0.202 0.000 1.157 360 A CA 1.080 53.099 52.037 -0.030 0.000 0.780 360 A CB -0.710 18.147 19.000 -0.237 0.000 0.828 360 A HN 0.250 nan 8.150 nan 0.000 0.476 361 T N -4.458 110.195 114.554 0.166 0.000 2.864 361 T HA 0.621 4.972 4.350 0.001 0.000 0.289 361 T C 0.515 175.275 174.700 0.100 0.000 1.082 361 T CA -0.151 62.057 62.100 0.179 0.000 1.009 361 T CB 1.154 70.148 68.868 0.210 0.000 1.234 361 T HN 0.502 nan 8.240 nan 0.000 0.526 362 G N 0.015 108.866 108.800 0.086 0.000 2.684 362 G HA2 0.303 4.263 3.960 0.001 0.000 0.255 362 G HA3 0.303 4.263 3.960 0.001 0.000 0.255 362 G C 0.840 175.772 174.900 0.052 0.000 1.219 362 G CA -0.161 44.974 45.100 0.058 0.000 0.901 362 G HN 1.076 nan 8.290 nan 0.000 0.548 363 K N -0.663 119.762 120.400 0.041 0.000 2.062 363 K HA -0.013 4.308 4.320 0.001 0.000 0.205 363 K C 2.129 178.764 176.600 0.059 0.000 1.051 363 K CA 1.087 57.401 56.287 0.044 0.000 0.941 363 K CB -0.209 32.309 32.500 0.030 0.000 0.719 363 K HN 0.489 nan 8.250 nan 0.000 0.440 364 I N 1.390 121.985 120.570 0.043 0.000 2.202 364 I HA -0.225 3.946 4.170 0.001 0.000 0.242 364 I C 2.452 178.609 176.117 0.066 0.000 1.091 364 I CA 1.166 62.491 61.300 0.042 0.000 1.368 364 I CB -0.128 37.883 38.000 0.019 0.000 1.058 364 I HN 0.102 nan 8.210 nan 0.000 0.410 365 I N 0.468 121.075 120.570 0.062 0.000 2.394 365 I HA -0.154 4.016 4.170 0.001 0.000 0.251 365 I C 2.599 178.763 176.117 0.078 0.000 1.136 365 I CA 1.250 62.592 61.300 0.070 0.000 1.425 365 I CB -0.771 37.274 38.000 0.076 0.000 1.079 365 I HN 0.244 nan 8.210 nan 0.000 0.425 366 G N -0.088 108.759 108.800 0.078 0.000 2.422 366 G HA2 -0.282 3.678 3.960 0.001 0.000 0.218 366 G HA3 -0.282 3.678 3.960 0.001 0.000 0.218 366 G C 1.669 176.593 174.900 0.040 0.000 1.146 366 G CA 0.661 45.794 45.100 0.055 0.000 0.769 366 G HN 0.379 nan 8.290 nan 0.000 0.547 367 H N 0.498 119.562 119.070 -0.010 0.000 2.363 367 H HA 0.063 4.619 4.556 0.001 0.000 0.301 367 H C 2.690 178.005 175.328 -0.022 0.000 1.074 367 H CA 1.302 57.336 56.048 -0.023 0.000 1.354 367 H CB -0.104 29.642 29.762 -0.026 0.000 1.397 367 H HN 0.276 nan 8.280 nan 0.000 0.516 368 M N 0.226 119.908 119.600 0.136 0.000 2.089 368 M HA -0.223 4.258 4.480 0.001 0.000 0.257 368 M C 2.055 178.367 176.300 0.019 0.000 1.071 368 M CA 1.546 56.891 55.300 0.076 0.000 1.096 368 M CB -0.315 32.319 32.600 0.056 0.000 1.330 368 M HN 0.195 nan 8.290 nan 0.000 0.403 369 L N -0.441 120.787 121.223 0.008 0.000 2.611 369 L HA 0.064 4.404 4.340 0.001 0.000 0.229 369 L C 0.210 177.052 176.870 -0.046 0.000 1.137 369 L CA -0.248 54.585 54.840 -0.012 0.000 0.901 369 L CB -0.110 41.956 42.059 0.012 0.000 1.098 369 L HN 0.228 nan 8.230 nan 0.000 0.456 370 K N 0.095 120.439 120.400 -0.094 0.000 3.129 370 K HA -0.176 4.145 4.320 0.001 0.000 0.273 370 K C 0.662 177.212 176.600 -0.085 0.000 1.123 370 K CA 0.646 56.850 56.287 -0.138 0.000 0.800 370 K CB -2.181 30.260 32.500 -0.099 0.000 1.238 370 K HN 0.333 nan 8.250 nan 0.000 0.492 371 L N -1.133 120.046 121.223 -0.073 0.000 2.446 371 L HA 0.055 4.395 4.340 0.001 0.000 0.219 371 L C 0.708 177.512 176.870 -0.110 0.000 1.116 371 L CA 0.622 55.428 54.840 -0.056 0.000 0.844 371 L CB 0.104 42.160 42.059 -0.006 0.000 0.970 371 L HN 0.069 nan 8.230 nan 0.000 0.457 372 K N -0.544 119.778 120.400 -0.130 0.000 2.426 372 K HA 0.568 4.889 4.320 0.001 0.000 0.251 372 K C -0.158 176.332 176.600 -0.184 0.000 0.941 372 K CA -0.514 55.693 56.287 -0.134 0.000 0.808 372 K CB 2.447 34.911 32.500 -0.060 0.000 1.265 372 K HN -0.069 nan 8.250 nan 0.000 0.432 373 G N 0.026 108.768 108.800 -0.096 0.000 2.990 373 G HA2 0.103 4.064 3.960 0.001 0.000 0.208 373 G HA3 0.103 4.064 3.960 0.001 0.000 0.208 373 G C -0.487 174.482 174.900 0.115 0.000 1.334 373 G CA -0.275 44.794 45.100 -0.051 0.000 1.024 373 G HN 0.540 nan 8.290 nan 0.000 0.574 374 D N -0.265 120.239 120.400 0.174 0.000 2.413 374 D HA 0.264 4.905 4.640 0.001 0.000 0.237 374 D C 0.052 176.414 176.300 0.103 0.000 1.171 374 D CA 0.111 54.216 54.000 0.174 0.000 0.839 374 D CB -0.132 40.788 40.800 0.201 0.000 0.950 374 D HN 0.208 nan 8.370 nan 0.000 0.499 375 I N -0.668 119.942 120.570 0.066 0.000 2.828 375 I HA 0.239 4.409 4.170 0.001 0.000 0.302 375 I C -0.867 175.250 176.117 0.001 0.000 1.101 375 I CA -1.136 60.180 61.300 0.026 0.000 1.031 375 I CB 2.175 40.180 38.000 0.007 0.000 1.231 375 I HN -0.289 nan 8.210 nan 0.000 0.427 376 D N 3.356 123.754 120.400 -0.003 0.000 2.455 376 D HA 0.071 4.711 4.640 0.001 0.000 0.241 376 D C 0.779 177.053 176.300 -0.043 0.000 1.138 376 D CA 0.418 54.412 54.000 -0.011 0.000 0.877 376 D CB 1.352 42.155 40.800 0.006 0.000 1.187 376 D HN 0.478 nan 8.370 nan 0.000 0.451 377 S N 2.621 118.276 115.700 -0.075 0.000 2.382 377 S HA -0.144 4.327 4.470 0.001 0.000 0.228 377 S C 1.570 176.170 174.600 -0.000 0.000 1.027 377 S CA 0.591 58.679 58.200 -0.186 0.000 0.991 377 S CB -0.180 62.749 63.200 -0.451 0.000 0.823 377 S HN 0.562 nan 8.310 nan 0.000 0.469 378 N N 0.973 119.759 118.700 0.142 0.000 2.270 378 N HA 0.001 4.741 4.740 0.001 0.000 0.181 378 N C 1.707 177.242 175.510 0.043 0.000 1.016 378 N CA 0.767 53.918 53.050 0.168 0.000 0.870 378 N CB -0.251 38.301 38.487 0.108 0.000 0.979 378 N HN 0.201 nan 8.380 nan 0.000 0.431 379 V N 1.752 121.672 119.914 0.010 0.000 2.343 379 V HA -0.180 3.941 4.120 0.001 0.000 0.247 379 V C 2.454 178.521 176.094 -0.045 0.000 1.051 379 V CA 1.772 64.061 62.300 -0.017 0.000 1.036 379 V CB -0.786 31.030 31.823 -0.011 0.000 0.654 379 V HN 0.256 nan 8.190 nan 0.000 0.451 380 A N -0.303 122.475 122.820 -0.070 0.000 1.898 380 A HA -0.176 4.144 4.320 0.001 0.000 0.216 380 A C 2.128 179.626 177.584 -0.144 0.000 1.181 380 A CA 1.937 53.896 52.037 -0.129 0.000 0.620 380 A CB -0.505 18.374 19.000 -0.202 0.000 0.819 380 A HN 0.444 nan 8.150 nan 0.000 0.442 381 I N -0.009 120.504 120.570 -0.094 0.000 2.546 381 I HA -0.121 4.049 4.170 0.001 0.000 0.255 381 I C 1.313 177.385 176.117 -0.074 0.000 1.163 381 I CA 1.259 62.520 61.300 -0.065 0.000 1.457 381 I CB -0.248 37.798 38.000 0.076 0.000 1.092 381 I HN 0.210 nan 8.210 nan 0.000 0.434 382 D N 0.120 120.473 120.400 -0.077 0.000 2.117 382 D HA -0.148 4.492 4.640 0.001 0.000 0.197 382 D C 2.299 178.494 176.300 -0.176 0.000 0.987 382 D CA 1.286 55.207 54.000 -0.132 0.000 0.829 382 D CB -0.220 40.514 40.800 -0.111 0.000 0.961 382 D HN 0.297 nan 8.370 nan 0.000 0.460 383 L N 0.141 121.293 121.223 -0.119 0.000 2.017 383 L HA -0.179 4.161 4.340 0.001 0.000 0.208 383 L C 2.538 179.362 176.870 -0.076 0.000 1.073 383 L CA 1.136 55.920 54.840 -0.093 0.000 0.745 383 L CB -0.440 41.594 42.059 -0.042 0.000 0.894 383 L HN 0.001 nan 8.230 nan 0.000 0.432 384 S N -0.217 115.451 115.700 -0.053 0.000 2.368 384 S HA -0.171 4.299 4.470 0.001 0.000 0.225 384 S C 1.850 176.422 174.600 -0.046 0.000 1.030 384 S CA 1.560 59.763 58.200 0.006 0.000 0.999 384 S CB -0.208 63.061 63.200 0.114 0.000 0.844 384 S HN 0.418 nan 8.310 nan 0.000 0.459 385 N N 1.275 119.908 118.700 -0.111 0.000 2.106 385 N HA -0.021 4.719 4.740 0.001 0.000 0.188 385 N C 1.724 177.057 175.510 -0.294 0.000 1.029 385 N CA 1.120 54.060 53.050 -0.183 0.000 0.848 385 N CB -0.339 38.025 38.487 -0.205 0.000 1.007 385 N HN 0.493 nan 8.380 nan 0.000 0.423 386 K N 0.769 120.912 120.400 -0.429 0.000 2.026 386 K HA 0.029 4.349 4.320 0.001 0.000 0.208 386 K C 2.090 178.599 176.600 -0.153 0.000 1.048 386 K CA 1.219 57.096 56.287 -0.684 0.000 0.929 386 K CB -0.158 31.657 32.500 -1.143 0.000 0.713 386 K HN 0.114 nan 8.250 nan 0.000 0.439 387 A N 1.150 123.972 122.820 0.003 0.000 1.902 387 A HA -0.177 4.144 4.320 0.001 0.000 0.217 387 A C 2.227 180.052 177.584 0.402 0.000 1.181 387 A CA 1.937 54.140 52.037 0.278 0.000 0.623 387 A CB -0.595 18.619 19.000 0.357 0.000 0.818 387 A HN 0.185 nan 8.150 nan 0.000 0.443 388 S N -0.118 115.714 115.700 0.220 0.000 2.370 388 S HA -0.125 4.346 4.470 0.001 0.000 0.226 388 S C 1.828 176.555 174.600 0.212 0.000 1.033 388 S CA 1.544 59.879 58.200 0.225 0.000 1.011 388 S CB -0.477 62.739 63.200 0.027 0.000 0.852 388 S HN 0.512 nan 8.310 nan 0.000 0.457 389 L N 1.036 122.279 121.223 0.033 0.000 2.046 389 L HA -0.136 4.205 4.340 0.001 0.000 0.208 389 L C 2.778 179.842 176.870 0.322 0.000 1.077 389 L CA 1.214 56.033 54.840 -0.034 0.000 0.747 389 L CB -0.665 41.062 42.059 -0.553 0.000 0.896 389 L HN 0.325 nan 8.230 nan 0.000 0.432 390 A N -0.426 122.633 122.820 0.399 0.000 1.902 390 A HA -0.260 4.060 4.320 0.001 0.000 0.217 390 A C 2.171 179.933 177.584 0.296 0.000 1.181 390 A CA 1.476 53.754 52.037 0.402 0.000 0.623 390 A CB -0.798 18.430 19.000 0.379 0.000 0.818 390 A HN 0.392 nan 8.150 nan 0.000 0.443 391 F N 0.405 120.461 119.950 0.177 0.000 2.146 391 F HA -0.081 4.446 4.527 0.001 0.000 0.298 391 F C 1.891 177.817 175.800 0.210 0.000 1.096 391 F CA 1.548 59.629 58.000 0.135 0.000 1.275 391 F CB -0.164 38.919 39.000 0.138 0.000 1.008 391 F HN 0.132 nan 8.300 nan 0.000 0.480 392 L N -0.126 121.328 121.223 0.385 0.000 2.056 392 L HA -0.231 4.109 4.340 0.001 0.000 0.207 392 L C 2.551 179.573 176.870 0.253 0.000 1.078 392 L CA 1.710 56.754 54.840 0.338 0.000 0.749 392 L CB -0.899 41.418 42.059 0.430 0.000 0.901 392 L HN 0.233 nan 8.230 nan 0.000 0.433 393 Q N 0.552 120.535 119.800 0.305 0.000 2.096 393 Q HA -0.272 4.069 4.340 0.001 0.000 0.204 393 Q C 2.282 178.238 176.000 -0.074 0.000 0.982 393 Q CA 1.789 57.685 55.803 0.156 0.000 0.850 393 Q CB 0.030 28.890 28.738 0.203 0.000 0.901 393 Q HN 0.306 nan 8.270 nan 0.000 0.422 394 K N -1.029 119.248 120.400 -0.205 0.000 2.057 394 K HA -0.147 4.174 4.320 0.001 0.000 0.206 394 K C 1.609 177.839 176.600 -0.617 0.000 1.050 394 K CA 1.334 57.333 56.287 -0.481 0.000 0.935 394 K CB 0.075 32.155 32.500 -0.700 0.000 0.715 394 K HN 0.435 nan 8.250 nan 0.000 0.439 395 H N -0.643 118.261 119.070 -0.277 0.000 2.575 395 H HA 0.107 4.663 4.556 0.001 0.000 0.267 395 H C 1.398 176.665 175.328 -0.102 0.000 0.966 395 H CA 0.424 56.324 56.048 -0.247 0.000 1.165 395 H CB 0.586 30.085 29.762 -0.438 0.000 1.433 395 H HN 0.153 nan 8.280 nan 0.000 0.544 396 L N -0.978 120.262 121.223 0.028 0.000 2.638 396 L HA 0.265 4.605 4.340 0.001 0.000 0.232 396 L C 1.153 178.007 176.870 -0.027 0.000 1.099 396 L CA 0.453 55.322 54.840 0.049 0.000 0.883 396 L CB 0.604 42.740 42.059 0.127 0.000 1.136 396 L HN 0.248 nan 8.230 nan 0.000 0.492 397 G N 1.404 110.143 108.800 -0.101 0.000 2.171 397 G HA2 -0.227 3.733 3.960 0.001 0.000 0.238 397 G HA3 -0.227 3.733 3.960 0.001 0.000 0.238 397 G C 0.044 174.730 174.900 -0.357 0.000 1.039 397 G CA -0.297 44.683 45.100 -0.199 0.000 0.759 397 G HN 0.165 nan 8.290 nan 0.000 0.501 398 L N -0.627 120.440 121.223 -0.261 0.000 2.452 398 L HA 0.440 4.781 4.340 0.001 0.000 0.267 398 L C 0.878 177.458 176.870 -0.484 0.000 1.188 398 L CA -0.549 54.112 54.840 -0.298 0.000 0.821 398 L CB 0.518 42.505 42.059 -0.119 0.000 1.102 398 L HN 0.263 nan 8.230 nan 0.000 0.470 399 H N 1.361 120.343 119.070 -0.146 0.000 2.432 399 H HA 0.338 4.895 4.556 0.001 0.000 0.226 399 H C -0.541 174.656 175.328 -0.218 0.000 1.634 399 H CA -0.378 55.581 56.048 -0.148 0.000 1.253 399 H CB 0.113 29.816 29.762 -0.098 0.000 1.584 399 H HN 0.328 nan 8.280 nan 0.000 0.545 400 K N 0.090 120.305 120.400 -0.309 0.000 2.197 400 K HA 0.283 4.603 4.320 0.001 0.000 0.247 400 K C -0.388 175.963 176.600 -0.416 0.000 1.077 400 K CA -0.791 55.192 56.287 -0.506 0.000 0.882 400 K CB 1.178 32.896 32.500 -1.304 0.000 1.396 400 K HN 0.130 nan 8.250 nan 0.000 0.482 401 D N 0.718 120.886 120.400 -0.387 0.000 2.643 401 D HA 0.156 4.796 4.640 0.001 0.000 0.244 401 D C 0.569 176.767 176.300 -0.170 0.000 1.257 401 D CA 0.012 53.886 54.000 -0.210 0.000 0.831 401 D CB -0.013 40.704 40.800 -0.139 0.000 1.043 401 D HN 0.204 nan 8.370 nan 0.000 0.488 402 F N 1.439 121.311 119.950 -0.129 0.000 2.604 402 F HA -0.056 4.471 4.527 0.001 0.000 0.298 402 F C 2.009 177.735 175.800 -0.123 0.000 1.131 402 F CA 0.184 58.118 58.000 -0.109 0.000 1.457 402 F CB -0.563 38.569 39.000 0.220 0.000 1.095 402 F HN 0.072 nan 8.300 nan 0.000 0.574 403 D N 0.833 121.244 120.400 0.017 0.000 2.350 403 D HA -0.218 4.422 4.640 0.001 0.000 0.216 403 D C 1.654 177.903 176.300 -0.086 0.000 0.968 403 D CA 0.668 54.665 54.000 -0.005 0.000 0.894 403 D CB -0.822 39.953 40.800 -0.041 0.000 0.909 403 D HN 0.549 nan 8.370 nan 0.000 0.520 404 Q N -0.305 119.325 119.800 -0.283 0.000 2.439 404 Q HA -0.123 4.217 4.340 0.001 0.000 0.211 404 Q C 0.608 176.427 176.000 -0.302 0.000 0.978 404 Q CA 0.660 56.242 55.803 -0.368 0.000 0.897 404 Q CB -0.360 28.023 28.738 -0.592 0.000 0.956 404 Q HN 0.351 nan 8.270 nan 0.000 0.483 405 W N 0.983 122.348 121.300 0.109 0.000 3.102 405 W HA 0.236 4.897 4.660 0.001 0.000 0.401 405 W C 0.178 176.755 176.519 0.097 0.000 1.070 405 W CA -0.899 56.505 57.345 0.098 0.000 1.921 405 W CB 0.328 29.846 29.460 0.096 0.000 1.118 405 W HN 0.199 nan 8.180 nan 0.000 0.647 406 D N 0.550 121.074 120.400 0.208 0.000 2.190 406 D HA -0.183 4.458 4.640 0.001 0.000 0.200 406 D C 2.269 178.658 176.300 0.148 0.000 0.992 406 D CA 1.740 55.830 54.000 0.150 0.000 0.854 406 D CB -0.477 40.366 40.800 0.072 0.000 0.936 406 D HN 0.186 nan 8.370 nan 0.000 0.462 407 C N -0.211 119.181 119.300 0.152 0.000 2.410 407 C HA -0.022 4.438 4.460 0.001 0.000 0.281 407 C C 2.656 177.741 174.990 0.159 0.000 1.318 407 C CA -0.051 59.049 59.018 0.136 0.000 1.776 407 C CB -1.557 26.258 27.740 0.126 0.000 1.942 407 C HN 0.248 nan 8.230 nan 0.000 0.508 408 L N 0.552 121.899 121.223 0.207 0.000 2.217 408 L HA 0.029 4.369 4.340 0.001 0.000 0.211 408 L C 2.719 179.736 176.870 0.244 0.000 1.107 408 L CA 1.151 56.118 54.840 0.212 0.000 0.783 408 L CB -0.499 41.691 42.059 0.219 0.000 0.919 408 L HN 0.311 nan 8.230 nan 0.000 0.442 409 I N -0.232 120.461 120.570 0.205 0.000 2.493 409 I HA -0.185 3.985 4.170 0.001 0.000 0.254 409 I C 1.925 178.115 176.117 0.122 0.000 1.160 409 I CA 0.875 62.240 61.300 0.108 0.000 1.445 409 I CB -0.158 37.818 38.000 -0.040 0.000 1.086 409 I HN 0.248 nan 8.210 nan 0.000 0.433 410 E N 0.778 121.055 120.200 0.128 0.000 2.489 410 E HA 0.081 4.432 4.350 0.001 0.000 0.193 410 E C 1.577 178.256 176.600 0.132 0.000 1.057 410 E CA 0.658 57.130 56.400 0.120 0.000 0.866 410 E CB 0.115 29.873 29.700 0.096 0.000 0.916 410 E HN 0.507 nan 8.360 nan 0.000 0.500 411 G N 2.591 111.485 108.800 0.157 0.000 2.148 411 G HA2 -0.292 3.669 3.960 0.001 0.000 0.254 411 G HA3 -0.292 3.669 3.960 0.001 0.000 0.254 411 G C 0.098 175.062 174.900 0.107 0.000 0.981 411 G CA 0.379 45.561 45.100 0.137 0.000 0.670 411 G HN 0.299 nan 8.290 nan 0.000 0.528 412 D N 1.083 121.547 120.400 0.107 0.000 2.608 412 D HA 0.411 5.052 4.640 0.001 0.000 0.224 412 D C -0.087 176.267 176.300 0.090 0.000 1.123 412 D CA 0.120 54.175 54.000 0.090 0.000 1.030 412 D CB -0.197 40.655 40.800 0.087 0.000 1.093 412 D HN 0.366 nan 8.370 nan 0.000 0.497 413 D N 1.058 121.506 120.400 0.080 0.000 2.717 413 D HA -0.013 4.628 4.640 0.001 0.000 0.223 413 D C 0.816 177.150 176.300 0.057 0.000 1.240 413 D CA -0.300 53.743 54.000 0.072 0.000 0.801 413 D CB 1.366 42.212 40.800 0.077 0.000 1.556 413 D HN 0.317 nan 8.370 nan 0.000 0.462 414 E N 1.324 121.554 120.200 0.049 0.000 2.265 414 E HA -0.159 4.192 4.350 0.001 0.000 0.196 414 E C 0.498 177.119 176.600 0.036 0.000 0.996 414 E CA 1.015 57.439 56.400 0.040 0.000 0.832 414 E CB -0.286 29.435 29.700 0.036 0.000 0.756 414 E HN 0.297 nan 8.360 nan 0.000 0.491 415 N N 0.218 118.940 118.700 0.037 0.000 2.268 415 N HA 0.212 4.952 4.740 0.001 0.000 0.204 415 N C -0.666 174.864 175.510 0.033 0.000 1.124 415 N CA -0.136 52.932 53.050 0.029 0.000 0.838 415 N CB 0.467 38.966 38.487 0.021 0.000 0.994 415 N HN 0.038 nan 8.380 nan 0.000 0.489 416 L N 0.756 122.006 121.223 0.046 0.000 2.354 416 L HA 0.571 4.911 4.340 0.001 0.000 0.269 416 L C -0.596 176.308 176.870 0.056 0.000 1.005 416 L CA -0.929 53.946 54.840 0.059 0.000 0.819 416 L CB 2.333 44.442 42.059 0.084 0.000 1.311 416 L HN -0.089 nan 8.230 nan 0.000 0.423 417 I N 2.770 123.374 120.570 0.057 0.000 2.339 417 I HA 0.313 4.484 4.170 0.001 0.000 0.290 417 I C -2.253 173.910 176.117 0.077 0.000 0.994 417 I CA -2.044 59.288 61.300 0.052 0.000 1.191 417 I CB 1.881 39.899 38.000 0.031 0.000 1.343 417 I HN 0.219 nan 8.210 nan 0.000 0.458 418 P HA 0.099 nan 4.420 nan 0.000 0.267 418 P C 0.672 178.024 177.300 0.087 0.000 1.209 418 P CA 0.754 63.913 63.100 0.098 0.000 0.763 418 P CB 0.663 32.413 31.700 0.083 0.000 0.816 419 G N 2.497 111.367 108.800 0.117 0.000 2.561 419 G HA2 -0.215 3.745 3.960 0.001 0.000 0.289 419 G HA3 -0.215 3.745 3.960 0.001 0.000 0.289 419 G C -0.193 174.736 174.900 0.048 0.000 1.169 419 G CA 0.483 45.633 45.100 0.082 0.000 0.980 419 G HN 0.782 nan 8.290 nan 0.000 0.550 420 T N -0.168 114.387 114.554 0.002 0.000 2.883 420 T HA 0.536 4.887 4.350 0.001 0.000 0.301 420 T C 1.087 175.772 174.700 -0.026 0.000 1.158 420 T CA 0.614 62.704 62.100 -0.016 0.000 1.007 420 T CB 1.340 70.179 68.868 -0.049 0.000 1.186 420 T HN 1.108 nan 8.240 nan 0.000 0.499 421 N N 2.497 121.179 118.700 -0.029 0.000 2.463 421 N HA 0.101 4.841 4.740 0.001 0.000 0.181 421 N C 0.543 176.030 175.510 -0.038 0.000 1.078 421 N CA 0.220 53.252 53.050 -0.031 0.000 0.902 421 N CB -0.492 37.974 38.487 -0.035 0.000 0.970 421 N HN 0.609 nan 8.380 nan 0.000 0.451 422 I N 1.530 122.071 120.570 -0.048 0.000 2.496 422 I HA 0.042 4.212 4.170 0.001 0.000 0.285 422 I C -0.253 175.825 176.117 -0.065 0.000 1.080 422 I CA -0.323 60.944 61.300 -0.054 0.000 1.404 422 I CB 0.330 38.291 38.000 -0.065 0.000 1.403 422 I HN -0.043 nan 8.210 nan 0.000 0.539 423 N N 4.057 122.723 118.700 -0.056 0.000 2.405 423 N HA 0.590 5.330 4.740 0.001 0.000 0.299 423 N C -0.493 174.976 175.510 -0.067 0.000 1.075 423 N CA -0.531 52.483 53.050 -0.061 0.000 0.884 423 N CB 2.044 40.504 38.487 -0.045 0.000 1.194 423 N HN 0.658 nan 8.380 nan 0.000 0.491 424 T N -3.322 111.184 114.554 -0.080 0.000 2.864 424 T HA 0.395 4.745 4.350 0.001 0.000 0.299 424 T C -0.010 174.644 174.700 -0.077 0.000 1.166 424 T CA -0.785 61.265 62.100 -0.083 0.000 1.007 424 T CB 1.366 70.167 68.868 -0.112 0.000 1.219 424 T HN 0.239 nan 8.240 nan 0.000 0.506 425 T N 1.329 115.842 114.554 -0.068 0.000 2.903 425 T HA 0.194 4.544 4.350 0.001 0.000 0.314 425 T C 0.473 175.130 174.700 -0.073 0.000 1.078 425 T CA -0.310 61.754 62.100 -0.060 0.000 1.114 425 T CB -0.353 68.485 68.868 -0.049 0.000 0.987 425 T HN 0.602 nan 8.240 nan 0.000 0.548 426 N N 3.307 121.970 118.700 -0.062 0.000 2.546 426 N HA 0.315 5.055 4.740 0.001 0.000 0.286 426 N C 0.239 175.722 175.510 -0.046 0.000 1.259 426 N CA -0.058 52.955 53.050 -0.062 0.000 0.939 426 N CB 0.806 39.258 38.487 -0.057 0.000 1.243 426 N HN 0.803 nan 8.380 nan 0.000 0.511 427 Q N 0.000 119.773 119.800 -0.046 0.000 2.315 427 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 427 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 427 Q CB 0.000 28.721 28.738 -0.027 0.000 1.108 427 Q HN 0.000 nan 8.270 nan 0.000 0.481