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 2ig7_1_A DATA FIRST_RESID 43 DATA SEQUENCE RDAERRAYQW CREYLGGAWR RVQPEELRVY PVSGGLSNLL FRCSLPDHLP DATA SEQUENCE SVGEEPREVL LRLYGAILQG VDSLVLESVX FAILAERSLG PQLYGVFPEG DATA SEQUENCE RLEQYIPSRP LKTQELREPV LSAAIATKXA QFHGXEXPFT KEPHWLFGTX DATA SEQUENCE ERYLKQIQDL PXXXXXXXNL LEXYSLKDEX GNLRKLLEST PSPVVFCHND DATA SEQUENCE IQEGNILLLX XXXXXXSLXL VDFEYSSYNY RGFDIGNHFC EWVYDYTHEE DATA SEQUENCE WPFYKARPTD YPTQEQQLHF IRHYLAEAKK GETLSQEEQR KLEEDLLVEV DATA SEQUENCE SRYALASHFF WGLWSILQAS XSTIEFGYLD YAQSRFQFYF QQKGQLTS 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 43 R HA 0.000 nan 4.340 nan 0.000 0.208 43 R C 0.000 176.296 176.300 -0.007 0.000 0.893 43 R CA 0.000 56.104 56.100 0.007 0.000 0.921 43 R CB 0.000 30.300 30.300 0.000 0.000 0.687 44 D N 0.309 120.707 120.400 -0.002 0.000 2.366 44 D HA 0.287 4.960 4.640 0.054 0.000 0.205 44 D C 1.665 177.949 176.300 -0.027 0.000 1.022 44 D CA 0.971 54.960 54.000 -0.018 0.000 0.868 44 D CB 0.539 41.333 40.800 -0.010 0.000 0.953 44 D HN 0.408 nan 8.370 nan 0.000 0.514 45 A N 1.182 123.995 122.820 -0.012 0.000 1.968 45 A HA -0.152 4.201 4.320 0.054 0.000 0.217 45 A C 2.098 179.594 177.584 -0.147 0.000 1.169 45 A CA 1.325 53.324 52.037 -0.063 0.000 0.638 45 A CB -0.199 18.802 19.000 0.002 0.000 0.812 45 A HN 0.070 nan 8.150 nan 0.000 0.446 46 E N 0.156 120.313 120.200 -0.071 0.000 2.051 46 E HA -0.183 4.200 4.350 0.054 0.000 0.192 46 E C 2.316 178.907 176.600 -0.015 0.000 0.991 46 E CA 1.943 58.316 56.400 -0.046 0.000 0.799 46 E CB -0.243 29.452 29.700 -0.009 0.000 0.748 46 E HN 0.377 nan 8.360 nan 0.000 0.449 47 R N -0.592 119.896 120.500 -0.021 0.000 2.075 47 R HA -0.027 4.346 4.340 0.054 0.000 0.232 47 R C 2.664 178.963 176.300 -0.001 0.000 1.126 47 R CA 2.094 58.198 56.100 0.007 0.000 0.963 47 R CB -1.362 28.921 30.300 -0.029 0.000 0.858 47 R HN 0.433 nan 8.270 nan 0.000 0.435 48 R N 0.245 120.686 120.500 -0.098 0.000 2.081 48 R HA 0.187 4.559 4.340 0.054 0.000 0.235 48 R C 2.766 178.999 176.300 -0.111 0.000 1.131 48 R CA 2.022 57.966 56.100 -0.259 0.000 0.960 48 R CB -1.659 28.483 30.300 -0.263 0.000 0.856 48 R HN 0.728 nan 8.270 nan 0.000 0.436 49 A N -0.165 122.673 122.820 0.030 0.000 1.865 49 A HA -0.137 4.216 4.320 0.054 0.000 0.217 49 A C 2.291 179.969 177.584 0.156 0.000 1.191 49 A CA 1.702 53.807 52.037 0.114 0.000 0.623 49 A CB -0.898 18.058 19.000 -0.074 0.000 0.826 49 A HN 0.781 nan 8.150 nan 0.000 0.444 50 Y N 1.074 121.390 120.300 0.027 0.000 2.069 50 Y HA -0.327 4.255 4.550 0.054 0.000 0.278 50 Y C 2.834 178.759 175.900 0.042 0.000 1.175 50 Y CA 2.875 61.008 58.100 0.056 0.000 1.134 50 Y CB -0.853 37.620 38.460 0.021 0.000 0.965 50 Y HN 0.352 nan 8.280 nan 0.000 0.498 51 Q N -0.894 118.827 119.800 -0.132 0.000 2.084 51 Q HA -0.241 4.131 4.340 0.054 0.000 0.202 51 Q C 2.076 177.954 176.000 -0.204 0.000 0.978 51 Q CA 1.694 57.337 55.803 -0.265 0.000 0.844 51 Q CB -1.231 27.343 28.738 -0.274 0.000 0.898 51 Q HN 0.795 nan 8.270 nan 0.000 0.426 52 W N -0.086 121.120 121.300 -0.156 0.000 2.335 52 W HA -0.167 4.525 4.660 0.054 0.000 0.311 52 W C 2.526 178.987 176.519 -0.097 0.000 1.213 52 W CA 0.516 57.762 57.345 -0.164 0.000 1.274 52 W CB -1.334 27.951 29.460 -0.293 0.000 1.148 52 W HN 0.382 nan 8.180 nan 0.000 0.498 53 C N -0.682 118.664 119.300 0.077 0.000 2.413 53 C HA -0.183 4.310 4.460 0.054 0.000 0.276 53 C C 2.811 177.748 174.990 -0.089 0.000 1.248 53 C CA 1.175 60.128 59.018 -0.108 0.000 1.742 53 C CB -1.344 26.340 27.740 -0.092 0.000 2.017 53 C HN 0.329 nan 8.230 nan 0.000 0.481 54 R N 0.954 121.381 120.500 -0.121 0.000 2.092 54 R HA -0.131 4.242 4.340 0.054 0.000 0.231 54 R C 2.058 178.312 176.300 -0.076 0.000 1.119 54 R CA 1.519 57.538 56.100 -0.134 0.000 0.970 54 R CB -0.245 29.814 30.300 -0.401 0.000 0.864 54 R HN 0.606 nan 8.270 nan 0.000 0.440 55 E N -1.088 119.075 120.200 -0.062 0.000 2.072 55 E HA -0.192 4.191 4.350 0.054 0.000 0.191 55 E C 1.406 177.898 176.600 -0.180 0.000 0.985 55 E CA 1.431 57.766 56.400 -0.109 0.000 0.801 55 E CB 0.065 29.712 29.700 -0.087 0.000 0.750 55 E HN 0.474 nan 8.360 nan 0.000 0.452 56 Y N -0.299 119.968 120.300 -0.057 0.000 2.524 56 Y HA 0.184 4.767 4.550 0.055 0.000 0.270 56 Y C 0.809 176.655 175.900 -0.089 0.000 1.094 56 Y CA -0.167 57.912 58.100 -0.035 0.000 1.276 56 Y CB 0.658 39.126 38.460 0.014 0.000 1.130 56 Y HN -0.145 nan 8.280 nan 0.000 0.536 57 L N -0.570 120.622 121.223 -0.051 0.000 2.344 57 L HA 0.639 5.012 4.340 0.054 0.000 0.272 57 L C 0.684 177.546 176.870 -0.014 0.000 1.035 57 L CA -0.758 53.960 54.840 -0.203 0.000 0.807 57 L CB 1.158 42.746 42.059 -0.785 0.000 1.237 57 L HN 0.024 nan 8.230 nan 0.000 0.442 58 G N -0.558 108.270 108.800 0.048 0.000 2.795 58 G HA2 0.602 4.594 3.960 0.054 0.000 0.267 58 G HA3 0.602 4.594 3.960 0.054 0.000 0.267 58 G C 0.279 175.294 174.900 0.192 0.000 1.362 58 G CA -0.148 45.013 45.100 0.101 0.000 1.048 58 G HN 0.947 nan 8.290 nan 0.000 0.547 59 G N -0.201 108.667 108.800 0.114 0.000 2.634 59 G HA2 0.026 4.019 3.960 0.054 0.000 0.309 59 G HA3 0.026 4.019 3.960 0.054 0.000 0.309 59 G C 1.686 176.633 174.900 0.078 0.000 1.265 59 G CA 2.081 47.234 45.100 0.087 0.000 0.998 59 G HN 1.845 nan 8.290 nan 0.000 0.551 60 A N -1.184 121.642 122.820 0.011 0.000 2.076 60 A HA 0.018 4.370 4.320 0.054 0.000 0.220 60 A C 2.098 179.618 177.584 -0.106 0.000 1.160 60 A CA 2.193 54.173 52.037 -0.094 0.000 0.653 60 A CB -0.631 18.239 19.000 -0.217 0.000 0.801 60 A HN 0.803 nan 8.150 nan 0.000 0.455 61 W N -0.239 121.048 121.300 -0.022 0.000 2.421 61 W HA -0.061 4.632 4.660 0.054 0.000 0.270 61 W C 2.111 178.608 176.519 -0.036 0.000 1.233 61 W CA 0.832 58.161 57.345 -0.026 0.000 1.226 61 W CB 0.012 29.452 29.460 -0.034 0.000 1.121 61 W HN 0.152 nan 8.180 nan 0.000 0.579 62 R N 0.160 120.762 120.500 0.170 0.000 2.276 62 R HA 0.075 4.447 4.340 0.054 0.000 0.203 62 R C 1.802 178.142 176.300 0.068 0.000 1.017 62 R CA 0.615 56.767 56.100 0.086 0.000 1.010 62 R CB -0.314 30.023 30.300 0.062 0.000 0.900 62 R HN 0.298 nan 8.270 nan 0.000 0.469 63 R N -0.143 120.390 120.500 0.055 0.000 2.146 63 R HA 0.125 4.498 4.340 0.054 0.000 0.206 63 R C 0.630 176.967 176.300 0.063 0.000 1.049 63 R CA 0.008 56.134 56.100 0.042 0.000 1.029 63 R CB 0.012 30.315 30.300 0.005 0.000 0.949 63 R HN -0.052 nan 8.270 nan 0.000 0.471 64 V N 3.115 123.061 119.914 0.053 0.000 2.694 64 V HA -0.070 4.083 4.120 0.054 0.000 0.306 64 V C -0.141 176.084 176.094 0.217 0.000 1.054 64 V CA 0.433 62.775 62.300 0.070 0.000 1.161 64 V CB 1.051 32.874 31.823 0.000 0.000 0.916 64 V HN 0.193 nan 8.190 nan 0.000 0.490 65 Q N 6.829 126.702 119.800 0.122 0.000 2.214 65 Q HA 0.370 4.743 4.340 0.054 0.000 0.251 65 Q C -1.690 174.234 176.000 -0.127 0.000 0.936 65 Q CA -2.164 53.662 55.803 0.037 0.000 0.894 65 Q CB 0.999 29.734 28.738 -0.005 0.000 1.252 65 Q HN 0.476 nan 8.270 nan 0.000 0.448 66 P HA -0.213 nan 4.420 nan 0.000 0.217 66 P C 0.277 177.431 177.300 -0.243 0.000 1.151 66 P CA 1.624 64.317 63.100 -0.678 0.000 0.849 66 P CB 0.462 31.755 31.700 -0.679 0.000 0.787 67 E N -0.668 119.444 120.200 -0.147 0.000 2.170 67 E HA -0.092 4.290 4.350 0.054 0.000 0.191 67 E C 1.901 178.488 176.600 -0.023 0.000 0.981 67 E CA 0.727 57.087 56.400 -0.067 0.000 0.830 67 E CB -0.770 28.900 29.700 -0.049 0.000 0.775 67 E HN 0.370 nan 8.360 nan 0.000 0.470 68 E N 0.366 120.560 120.200 -0.010 0.000 2.051 68 E HA -0.105 4.277 4.350 0.054 0.000 0.192 68 E C 0.225 176.825 176.600 0.001 0.000 0.991 68 E CA 0.181 56.590 56.400 0.014 0.000 0.799 68 E CB -0.028 29.682 29.700 0.016 0.000 0.748 68 E HN 0.089 nan 8.360 nan 0.000 0.449 69 L N 2.258 123.499 121.223 0.030 0.000 2.534 69 L HA -0.019 4.354 4.340 0.054 0.000 0.271 69 L C -0.253 176.658 176.870 0.068 0.000 1.178 69 L CA 0.699 55.584 54.840 0.076 0.000 0.907 69 L CB 0.334 42.529 42.059 0.226 0.000 1.164 69 L HN -0.092 nan 8.230 nan 0.000 0.482 70 R N 4.773 125.308 120.500 0.057 0.000 2.216 70 R HA 0.429 4.802 4.340 0.054 0.000 0.332 70 R C -1.110 175.253 176.300 0.106 0.000 1.056 70 R CA -0.573 55.564 56.100 0.062 0.000 0.901 70 R CB 0.704 31.023 30.300 0.032 0.000 1.039 70 R HN 0.439 nan 8.270 nan 0.000 0.456 71 V N 3.690 123.671 119.914 0.112 0.000 2.325 71 V HA 0.167 4.320 4.120 0.054 0.000 0.280 71 V C -0.527 175.673 176.094 0.176 0.000 1.016 71 V CA -0.733 61.656 62.300 0.148 0.000 0.818 71 V CB 0.815 32.706 31.823 0.113 0.000 1.019 71 V HN 0.562 nan 8.190 nan 0.000 0.434 72 Y N 3.445 123.854 120.300 0.182 0.000 2.335 72 Y HA 0.437 5.019 4.550 0.054 0.000 0.339 72 Y C -2.177 173.840 175.900 0.195 0.000 0.987 72 Y CA -3.587 54.607 58.100 0.157 0.000 1.140 72 Y CB 1.808 40.319 38.460 0.085 0.000 1.173 72 Y HN 0.612 nan 8.280 nan 0.000 0.486 73 P HA 0.158 nan 4.420 nan 0.000 0.265 73 P C -0.432 176.830 177.300 -0.063 0.000 1.193 73 P CA 0.281 63.359 63.100 -0.036 0.000 0.765 73 P CB 0.558 32.243 31.700 -0.025 0.000 0.823 74 V N -0.077 119.758 119.914 -0.132 0.000 3.126 74 V HA 0.591 4.744 4.120 0.054 0.000 0.314 74 V C 0.063 176.099 176.094 -0.096 0.000 1.138 74 V CA -1.142 61.121 62.300 -0.063 0.000 1.034 74 V CB 1.807 33.632 31.823 0.005 0.000 1.075 74 V HN 0.398 nan 8.190 nan 0.000 0.442 75 S N 0.898 116.567 115.700 -0.051 0.000 2.481 75 S HA 0.420 4.923 4.470 0.054 0.000 0.282 75 S C 1.081 175.643 174.600 -0.063 0.000 1.243 75 S CA 0.352 58.517 58.200 -0.059 0.000 1.078 75 S CB 0.015 63.197 63.200 -0.030 0.000 0.916 75 S HN 1.500 nan 8.310 nan 0.000 0.495 76 G N 2.904 111.650 108.800 -0.091 0.000 3.159 76 G HA2 0.534 4.526 3.960 0.054 0.000 0.232 76 G HA3 0.534 4.526 3.960 0.054 0.000 0.232 76 G C 0.786 175.647 174.900 -0.065 0.000 1.116 76 G CA 0.253 45.307 45.100 -0.077 0.000 0.767 76 G HN 1.410 nan 8.290 nan 0.000 0.547 77 G N -0.121 108.620 108.800 -0.098 0.000 2.545 77 G HA2 -0.186 3.807 3.960 0.054 0.000 0.216 77 G HA3 -0.186 3.807 3.960 0.054 0.000 0.216 77 G C 0.334 175.144 174.900 -0.151 0.000 1.314 77 G CA -0.192 44.813 45.100 -0.157 0.000 0.906 77 G HN 0.490 nan 8.290 nan 0.000 0.563 78 L N 0.520 121.645 121.223 -0.162 0.000 2.808 78 L HA 0.309 4.682 4.340 0.054 0.000 0.246 78 L C 2.060 179.102 176.870 0.288 0.000 1.153 78 L CA 0.780 55.591 54.840 -0.049 0.000 0.956 78 L CB 0.584 42.449 42.059 -0.323 0.000 1.270 78 L HN 0.442 nan 8.230 nan 0.000 0.528 79 S N -1.029 114.834 115.700 0.271 0.000 2.691 79 S HA 0.242 4.745 4.470 0.054 0.000 0.241 79 S C 0.544 175.269 174.600 0.207 0.000 1.077 79 S CA -0.075 58.337 58.200 0.353 0.000 0.900 79 S CB 0.406 63.916 63.200 0.516 0.000 0.805 79 S HN 0.290 nan 8.310 nan 0.000 0.529 80 N N 0.937 119.724 118.700 0.146 0.000 2.328 80 N HA 0.503 5.275 4.740 0.054 0.000 0.299 80 N C -1.206 174.311 175.510 0.012 0.000 1.179 80 N CA -0.435 52.672 53.050 0.095 0.000 0.793 80 N CB 1.192 39.740 38.487 0.101 0.000 1.366 80 N HN 0.110 nan 8.380 nan 0.000 0.493 81 L N 0.981 122.196 121.223 -0.014 0.000 2.375 81 L HA 0.473 4.846 4.340 0.054 0.000 0.271 81 L C -0.469 176.272 176.870 -0.216 0.000 1.107 81 L CA -0.717 54.041 54.840 -0.136 0.000 0.806 81 L CB 0.665 42.698 42.059 -0.044 0.000 1.146 81 L HN 0.235 nan 8.230 nan 0.000 0.447 82 L N 3.031 123.989 121.223 -0.442 0.000 2.436 82 L HA 0.603 4.975 4.340 0.054 0.000 0.268 82 L C -1.341 175.178 176.870 -0.586 0.000 0.974 82 L CA 0.051 54.701 54.840 -0.317 0.000 0.826 82 L CB 1.704 43.676 42.059 -0.145 0.000 1.291 82 L HN 0.208 nan 8.230 nan 0.000 0.406 83 F N 3.216 123.180 119.950 0.023 0.000 2.540 83 F HA 0.601 5.161 4.527 0.055 0.000 0.317 83 F C 0.129 175.957 175.800 0.047 0.000 1.104 83 F CA -0.692 57.334 58.000 0.043 0.000 0.913 83 F CB 1.733 40.769 39.000 0.061 0.000 1.170 83 F HN 0.312 nan 8.300 nan 0.000 0.450 84 R N 2.085 122.708 120.500 0.205 0.000 2.229 84 R HA 0.640 5.013 4.340 0.054 0.000 0.328 84 R C -1.655 174.732 176.300 0.145 0.000 1.009 84 R CA -0.206 55.963 56.100 0.115 0.000 0.864 84 R CB 0.498 30.799 30.300 0.001 0.000 1.085 84 R HN 0.819 nan 8.270 nan 0.000 0.453 85 C N 3.474 122.873 119.300 0.165 0.000 2.298 85 C HA 0.589 5.082 4.460 0.054 0.000 0.323 85 C C -0.406 174.769 174.990 0.309 0.000 1.284 85 C CA -0.622 58.538 59.018 0.238 0.000 1.577 85 C CB 0.601 28.493 27.740 0.253 0.000 2.249 85 C HN 0.892 nan 8.230 nan 0.000 0.497 86 S N 3.308 119.143 115.700 0.225 0.000 2.549 86 S HA 0.743 5.246 4.470 0.054 0.000 0.280 86 S C -0.962 173.598 174.600 -0.067 0.000 1.109 86 S CA -0.762 57.513 58.200 0.125 0.000 0.905 86 S CB 0.660 63.872 63.200 0.021 0.000 1.081 86 S HN 0.589 nan 8.310 nan 0.000 0.477 87 L N 1.794 122.838 121.223 -0.297 0.000 2.439 87 L HA 0.361 4.734 4.340 0.054 0.000 0.269 87 L C -2.192 174.506 176.870 -0.288 0.000 1.179 87 L CA -2.012 52.545 54.840 -0.471 0.000 0.828 87 L CB 0.095 41.763 42.059 -0.651 0.000 1.106 87 L HN 0.443 nan 8.230 nan 0.000 0.467 88 P HA -0.075 nan 4.420 nan 0.000 0.261 88 P C -0.073 177.033 177.300 -0.323 0.000 1.173 88 P CA 0.019 62.922 63.100 -0.329 0.000 0.760 88 P CB 0.324 31.647 31.700 -0.627 0.000 0.783 89 D N 2.452 122.752 120.400 -0.168 0.000 2.339 89 D HA -0.343 4.330 4.640 0.054 0.000 0.189 89 D C 1.358 177.608 176.300 -0.083 0.000 1.022 89 D CA 2.219 56.165 54.000 -0.089 0.000 0.884 89 D CB -1.054 39.742 40.800 -0.007 0.000 0.916 89 D HN 0.665 nan 8.370 nan 0.000 0.453 90 H N -0.333 118.710 119.070 -0.045 0.000 2.525 90 H HA 0.155 4.744 4.556 0.054 0.000 0.275 90 H C 0.948 176.246 175.328 -0.050 0.000 0.984 90 H CA -0.263 55.761 56.048 -0.040 0.000 1.264 90 H CB -0.349 29.394 29.762 -0.033 0.000 1.432 90 H HN 0.257 nan 8.280 nan 0.000 0.549 91 L N 4.104 125.064 121.223 -0.438 0.000 2.385 91 L HA 0.225 4.598 4.340 0.054 0.000 0.281 91 L C -2.292 174.487 176.870 -0.151 0.000 1.106 91 L CA -1.943 52.734 54.840 -0.271 0.000 0.856 91 L CB 0.790 42.597 42.059 -0.421 0.000 1.186 91 L HN 0.062 nan 8.230 nan 0.000 0.453 92 P HA 0.153 nan 4.420 nan 0.000 0.275 92 P C -0.712 176.546 177.300 -0.069 0.000 1.227 92 P CA -0.323 62.746 63.100 -0.051 0.000 0.781 92 P CB 0.936 32.628 31.700 -0.015 0.000 0.906 93 S N 0.761 116.426 115.700 -0.059 0.000 2.579 93 S HA 0.071 4.573 4.470 0.054 0.000 0.275 93 S C 1.601 176.190 174.600 -0.019 0.000 1.345 93 S CA -0.622 57.551 58.200 -0.045 0.000 1.031 93 S CB 0.498 63.685 63.200 -0.021 0.000 0.892 93 S HN 0.210 nan 8.310 nan 0.000 0.529 94 V N 1.405 121.316 119.914 -0.006 0.000 2.500 94 V HA 0.223 4.376 4.120 0.054 0.000 0.243 94 V C 1.403 177.506 176.094 0.015 0.000 1.039 94 V CA 1.809 64.114 62.300 0.007 0.000 1.053 94 V CB -0.617 31.215 31.823 0.016 0.000 0.695 94 V HN 0.970 nan 8.190 nan 0.000 0.463 95 G N -0.923 107.890 108.800 0.022 0.000 3.400 95 G HA2 0.157 4.150 3.960 0.054 0.000 0.167 95 G HA3 0.157 4.150 3.960 0.054 0.000 0.167 95 G C -0.287 174.632 174.900 0.031 0.000 1.196 95 G CA 0.469 45.584 45.100 0.025 0.000 1.174 95 G HN 0.006 nan 8.290 nan 0.000 0.681 96 E N 1.577 121.799 120.200 0.037 0.000 2.437 96 E HA 0.211 4.594 4.350 0.054 0.000 0.195 96 E C 0.332 176.959 176.600 0.044 0.000 1.029 96 E CA -0.151 56.275 56.400 0.042 0.000 0.948 96 E CB 0.443 30.168 29.700 0.043 0.000 1.082 96 E HN 0.573 nan 8.360 nan 0.000 0.456 97 E N 1.619 121.854 120.200 0.058 0.000 2.437 97 E HA 0.036 4.418 4.350 0.054 0.000 0.263 97 E C -2.050 174.620 176.600 0.118 0.000 1.030 97 E CA -1.483 54.967 56.400 0.083 0.000 0.934 97 E CB 0.011 29.835 29.700 0.207 0.000 0.943 97 E HN 0.052 nan 8.360 nan 0.000 0.444 98 P HA 0.065 nan 4.420 nan 0.000 0.269 98 P C 0.252 177.763 177.300 0.352 0.000 1.209 98 P CA -0.307 62.891 63.100 0.164 0.000 0.776 98 P CB 0.653 32.378 31.700 0.042 0.000 0.876 99 R N 0.927 121.569 120.500 0.237 0.000 2.210 99 R HA 0.057 4.430 4.340 0.054 0.000 0.203 99 R C 0.871 177.314 176.300 0.238 0.000 1.010 99 R CA 0.861 57.048 56.100 0.145 0.000 1.008 99 R CB 0.130 30.460 30.300 0.049 0.000 0.923 99 R HN 0.679 nan 8.270 nan 0.000 0.469 100 E N 0.510 120.899 120.200 0.315 0.000 2.331 100 E HA 0.471 4.854 4.350 0.054 0.000 0.275 100 E C -0.683 176.107 176.600 0.317 0.000 0.895 100 E CA -0.932 55.634 56.400 0.278 0.000 0.753 100 E CB 2.425 32.150 29.700 0.042 0.000 1.216 100 E HN -0.120 nan 8.360 nan 0.000 0.434 101 V N -0.725 119.347 119.914 0.264 0.000 3.160 101 V HA 0.652 4.804 4.120 0.054 0.000 0.310 101 V C -1.067 175.139 176.094 0.186 0.000 1.181 101 V CA -1.174 61.264 62.300 0.231 0.000 1.047 101 V CB 1.780 33.664 31.823 0.101 0.000 1.068 101 V HN 0.735 nan 8.190 nan 0.000 0.441 102 L N 2.103 123.436 121.223 0.184 0.000 2.307 102 L HA 0.591 4.964 4.340 0.054 0.000 0.284 102 L C -0.858 176.046 176.870 0.057 0.000 1.023 102 L CA -0.690 54.237 54.840 0.144 0.000 0.810 102 L CB 1.698 43.855 42.059 0.162 0.000 1.231 102 L HN 0.674 nan 8.230 nan 0.000 0.423 103 L N 4.920 126.197 121.223 0.090 0.000 2.265 103 L HA 0.445 4.818 4.340 0.054 0.000 0.289 103 L C -0.266 176.624 176.870 0.033 0.000 1.033 103 L CA 0.047 54.906 54.840 0.031 0.000 0.814 103 L CB 0.923 43.039 42.059 0.095 0.000 1.203 103 L HN 0.534 nan 8.230 nan 0.000 0.423 104 R N 5.650 126.040 120.500 -0.184 0.000 2.387 104 R HA 0.627 4.999 4.340 0.054 0.000 0.314 104 R C -1.645 174.411 176.300 -0.406 0.000 0.958 104 R CA -0.624 55.337 56.100 -0.232 0.000 0.846 104 R CB 0.854 30.985 30.300 -0.283 0.000 1.147 104 R HN 0.751 nan 8.270 nan 0.000 0.447 105 L N 5.455 126.540 121.223 -0.230 0.000 2.305 105 L HA 0.403 4.776 4.340 0.054 0.000 0.284 105 L C -0.791 175.989 176.870 -0.150 0.000 1.013 105 L CA -1.138 53.556 54.840 -0.243 0.000 0.819 105 L CB 1.109 43.184 42.059 0.026 0.000 1.227 105 L HN 0.540 nan 8.230 nan 0.000 0.417 106 Y N 1.483 121.763 120.300 -0.034 0.000 2.526 106 Y HA 0.239 4.822 4.550 0.053 0.000 0.330 106 Y C 1.257 177.178 175.900 0.034 0.000 1.156 106 Y CA -0.210 57.883 58.100 -0.012 0.000 1.419 106 Y CB 0.212 38.649 38.460 -0.038 0.000 1.250 106 Y HN 0.628 nan 8.280 nan 0.000 0.540 107 G N 1.017 109.945 108.800 0.213 0.000 2.606 107 G HA2 0.326 4.319 3.960 0.054 0.000 0.252 107 G HA3 0.326 4.319 3.960 0.054 0.000 0.252 107 G C 0.905 175.876 174.900 0.118 0.000 1.206 107 G CA -0.195 44.990 45.100 0.141 0.000 0.861 107 G HN 0.906 nan 8.290 nan 0.000 0.561 108 A N 1.014 123.875 122.820 0.068 0.000 1.948 108 A HA -0.150 4.203 4.320 0.054 0.000 0.220 108 A C 2.251 179.853 177.584 0.030 0.000 1.177 108 A CA 1.638 53.701 52.037 0.043 0.000 0.636 108 A CB -0.437 18.569 19.000 0.010 0.000 0.815 108 A HN 0.712 nan 8.150 nan 0.000 0.449 109 I N -1.238 119.343 120.570 0.018 0.000 2.916 109 I HA -0.070 4.133 4.170 0.054 0.000 0.267 109 I C 1.079 177.252 176.117 0.092 0.000 1.263 109 I CA 0.937 62.262 61.300 0.042 0.000 1.471 109 I CB 0.084 38.083 38.000 -0.003 0.000 1.089 109 I HN 0.277 nan 8.210 nan 0.000 0.468 110 L N -0.384 120.867 121.223 0.047 0.000 3.014 110 L HA 0.197 4.570 4.340 0.054 0.000 0.263 110 L C 1.304 178.100 176.870 -0.122 0.000 1.207 110 L CA 0.011 54.804 54.840 -0.078 0.000 1.017 110 L CB 0.242 42.218 42.059 -0.138 0.000 1.360 110 L HN 0.154 nan 8.230 nan 0.000 0.560 111 Q N 0.130 119.922 119.800 -0.013 0.000 2.319 111 Q HA 0.160 4.533 4.340 0.054 0.000 0.202 111 Q C 1.212 177.214 176.000 0.005 0.000 0.896 111 Q CA -0.146 55.665 55.803 0.014 0.000 0.942 111 Q CB 0.722 29.506 28.738 0.077 0.000 1.083 111 Q HN 0.435 nan 8.270 nan 0.000 0.510 112 G N 0.461 109.259 108.800 -0.003 0.000 2.414 112 G HA2 0.003 3.995 3.960 0.054 0.000 0.236 112 G HA3 0.003 3.995 3.960 0.054 0.000 0.236 112 G C 0.890 175.785 174.900 -0.009 0.000 1.293 112 G CA -0.395 44.708 45.100 0.005 0.000 0.869 112 G HN 0.158 nan 8.290 nan 0.000 0.556 113 V N 1.406 121.326 119.914 0.010 0.000 2.392 113 V HA -0.174 3.978 4.120 0.054 0.000 0.249 113 V C 2.218 178.316 176.094 0.007 0.000 1.059 113 V CA 2.751 65.059 62.300 0.014 0.000 1.051 113 V CB -0.422 31.417 31.823 0.028 0.000 0.658 113 V HN 0.804 nan 8.190 nan 0.000 0.455 114 D N -0.571 119.834 120.400 0.008 0.000 2.117 114 D HA -0.126 4.547 4.640 0.054 0.000 0.198 114 D C 2.331 178.617 176.300 -0.023 0.000 0.982 114 D CA 1.677 55.685 54.000 0.014 0.000 0.828 114 D CB -0.103 40.713 40.800 0.027 0.000 0.967 114 D HN 0.481 nan 8.370 nan 0.000 0.464 115 S N 0.961 116.627 115.700 -0.057 0.000 2.368 115 S HA -0.084 4.418 4.470 0.054 0.000 0.225 115 S C 2.284 176.765 174.600 -0.197 0.000 1.030 115 S CA 0.497 58.615 58.200 -0.137 0.000 0.999 115 S CB -0.248 62.857 63.200 -0.159 0.000 0.844 115 S HN 0.234 nan 8.310 nan 0.000 0.459 116 L N 0.984 122.110 121.223 -0.162 0.000 2.012 116 L HA -0.118 4.255 4.340 0.054 0.000 0.210 116 L C 2.370 179.191 176.870 -0.081 0.000 1.073 116 L CA 1.095 55.836 54.840 -0.165 0.000 0.748 116 L CB -0.790 41.234 42.059 -0.059 0.000 0.891 116 L HN 0.223 nan 8.230 nan 0.000 0.431 117 V N 0.030 119.934 119.914 -0.017 0.000 2.295 117 V HA -0.303 3.849 4.120 0.054 0.000 0.246 117 V C 2.330 178.472 176.094 0.081 0.000 1.049 117 V CA 1.829 64.160 62.300 0.053 0.000 1.024 117 V CB -0.316 31.563 31.823 0.094 0.000 0.648 117 V HN 0.364 nan 8.190 nan 0.000 0.447 118 L N 0.622 121.842 121.223 -0.004 0.000 2.027 118 L HA -0.192 4.181 4.340 0.054 0.000 0.206 118 L C 2.818 179.618 176.870 -0.117 0.000 1.074 118 L CA 2.239 56.983 54.840 -0.160 0.000 0.745 118 L CB -0.512 41.262 42.059 -0.475 0.000 0.898 118 L HN 0.573 nan 8.230 nan 0.000 0.433 119 E N -0.969 119.144 120.200 -0.145 0.000 2.150 119 E HA -0.165 4.217 4.350 0.054 0.000 0.193 119 E C 1.904 178.518 176.600 0.023 0.000 0.985 119 E CA 1.476 57.814 56.400 -0.103 0.000 0.814 119 E CB -0.333 29.206 29.700 -0.269 0.000 0.752 119 E HN 0.490 nan 8.360 nan 0.000 0.466 120 S N 1.039 116.747 115.700 0.013 0.000 2.355 120 S HA -0.019 4.483 4.470 0.054 0.000 0.222 120 S C 1.386 176.057 174.600 0.117 0.000 1.031 120 S CA 0.673 58.910 58.200 0.062 0.000 0.993 120 S CB -0.130 63.092 63.200 0.036 0.000 0.859 120 S HN 0.080 nan 8.310 nan 0.000 0.453 124 A N 1.433 124.360 122.820 0.178 0.000 1.877 124 A HA -0.067 4.285 4.320 0.054 0.000 0.216 124 A C 1.946 179.515 177.584 -0.025 0.000 1.186 124 A CA 2.112 54.201 52.037 0.087 0.000 0.620 124 A CB -1.026 18.029 19.000 0.091 0.000 0.822 124 A HN 0.462 nan 8.150 nan 0.000 0.443 125 I N -0.241 120.304 120.570 -0.041 0.000 2.163 125 I HA -0.291 3.912 4.170 0.054 0.000 0.243 125 I C 2.377 178.413 176.117 -0.135 0.000 1.085 125 I CA 1.376 62.624 61.300 -0.086 0.000 1.347 125 I CB -0.394 37.550 38.000 -0.094 0.000 1.044 125 I HN 0.298 nan 8.210 nan 0.000 0.408 126 L N 0.364 121.470 121.223 -0.194 0.000 2.131 126 L HA -0.187 4.186 4.340 0.054 0.000 0.210 126 L C 2.834 179.566 176.870 -0.229 0.000 1.092 126 L CA 1.135 55.841 54.840 -0.223 0.000 0.759 126 L CB -0.750 41.123 42.059 -0.309 0.000 0.903 126 L HN 0.251 nan 8.230 nan 0.000 0.435 127 A N -0.206 122.444 122.820 -0.283 0.000 1.877 127 A HA -0.179 4.173 4.320 0.054 0.000 0.216 127 A C 2.216 179.727 177.584 -0.122 0.000 1.186 127 A CA 1.377 53.276 52.037 -0.230 0.000 0.620 127 A CB -0.327 18.554 19.000 -0.198 0.000 0.822 127 A HN 0.318 nan 8.150 nan 0.000 0.443 128 E N -0.015 120.130 120.200 -0.092 0.000 2.153 128 E HA -0.134 4.248 4.350 0.054 0.000 0.194 128 E C 1.839 178.398 176.600 -0.068 0.000 0.988 128 E CA 0.863 57.226 56.400 -0.062 0.000 0.811 128 E CB -0.256 29.413 29.700 -0.050 0.000 0.746 128 E HN 0.604 nan 8.360 nan 0.000 0.466 129 R N 0.166 120.613 120.500 -0.089 0.000 2.310 129 R HA 0.121 4.494 4.340 0.054 0.000 0.202 129 R C 0.349 176.600 176.300 -0.082 0.000 0.933 129 R CA 0.176 56.222 56.100 -0.089 0.000 1.054 129 R CB 0.221 30.456 30.300 -0.108 0.000 0.985 129 R HN -0.097 nan 8.270 nan 0.000 0.489 130 S N 0.438 116.091 115.700 -0.079 0.000 3.587 130 S HA -0.133 4.369 4.470 0.054 0.000 0.337 130 S C 0.501 175.065 174.600 -0.060 0.000 1.119 130 S CA 0.523 58.683 58.200 -0.066 0.000 0.976 130 S CB -1.329 61.842 63.200 -0.048 0.000 0.922 130 S HN 0.397 nan 8.310 nan 0.000 0.503 131 L N -0.447 120.735 121.223 -0.067 0.000 2.693 131 L HA 0.451 4.824 4.340 0.054 0.000 0.235 131 L C 1.131 178.005 176.870 0.007 0.000 1.127 131 L CA 0.384 55.223 54.840 -0.001 0.000 0.914 131 L CB 0.751 42.822 42.059 0.020 0.000 1.193 131 L HN 0.464 nan 8.230 nan 0.000 0.502 132 G N -0.952 107.782 108.800 -0.109 0.000 2.608 132 G HA2 0.489 4.481 3.960 0.054 0.000 0.291 132 G HA3 0.489 4.481 3.960 0.054 0.000 0.291 132 G C -3.131 171.628 174.900 -0.235 0.000 1.425 132 G CA -0.883 44.098 45.100 -0.198 0.000 0.787 132 G HN -0.350 nan 8.290 nan 0.000 0.484 133 P HA 0.220 nan 4.420 nan 0.000 0.271 133 P C -0.446 176.746 177.300 -0.180 0.000 1.218 133 P CA -0.341 62.685 63.100 -0.124 0.000 0.780 133 P CB 0.594 32.320 31.700 0.043 0.000 0.901 134 Q N 1.042 120.753 119.800 -0.148 0.000 2.417 134 Q HA 0.216 4.589 4.340 0.054 0.000 0.241 134 Q C -0.405 175.433 176.000 -0.270 0.000 1.008 134 Q CA -0.270 55.411 55.803 -0.204 0.000 0.901 134 Q CB 0.292 28.930 28.738 -0.167 0.000 1.259 134 Q HN 0.332 nan 8.270 nan 0.000 0.489 135 L N 2.280 123.422 121.223 -0.136 0.000 2.280 135 L HA 0.195 4.567 4.340 0.054 0.000 0.287 135 L C -0.571 176.223 176.870 -0.127 0.000 1.023 135 L CA 0.120 54.935 54.840 -0.042 0.000 0.819 135 L CB 0.486 42.646 42.059 0.169 0.000 1.212 135 L HN 0.464 nan 8.230 nan 0.000 0.420 136 Y N 3.433 123.756 120.300 0.038 0.000 2.507 136 Y HA 0.587 5.170 4.550 0.055 0.000 0.263 136 Y C 1.265 177.196 175.900 0.052 0.000 1.093 136 Y CA -0.395 57.722 58.100 0.029 0.000 1.285 136 Y CB 0.322 38.768 38.460 -0.022 0.000 1.115 136 Y HN 0.578 nan 8.280 nan 0.000 0.533 137 G N -0.358 108.482 108.800 0.067 0.000 2.766 137 G HA2 0.512 4.505 3.960 0.054 0.000 0.297 137 G HA3 0.512 4.505 3.960 0.054 0.000 0.297 137 G C -2.176 172.577 174.900 -0.244 0.000 1.431 137 G CA -0.539 44.528 45.100 -0.057 0.000 1.042 137 G HN -0.147 nan 8.290 nan 0.000 0.542 138 V N 2.832 122.700 119.914 -0.076 0.000 2.760 138 V HA 0.945 5.098 4.120 0.054 0.000 0.309 138 V C -1.360 174.724 176.094 -0.017 0.000 1.077 138 V CA -0.893 61.235 62.300 -0.287 0.000 0.910 138 V CB 1.290 33.038 31.823 -0.125 0.000 1.008 138 V HN 1.054 nan 8.190 nan 0.000 0.424 139 F N 3.385 123.277 119.950 -0.097 0.000 2.713 139 F HA 0.672 5.232 4.527 0.054 0.000 0.311 139 F C -2.558 173.268 175.800 0.044 0.000 1.141 139 F CA -1.952 56.054 58.000 0.012 0.000 0.939 139 F CB 0.857 39.883 39.000 0.043 0.000 1.325 139 F HN 0.227 nan 8.300 nan 0.000 0.453 140 P HA -0.063 nan 4.420 nan 0.000 0.220 140 P C 0.544 177.999 177.300 0.260 0.000 1.148 140 P CA 1.637 64.871 63.100 0.225 0.000 0.803 140 P CB 0.198 32.026 31.700 0.214 0.000 0.782 141 E N -1.167 119.216 120.200 0.307 0.000 2.371 141 E HA 0.266 4.649 4.350 0.054 0.000 0.194 141 E C 1.275 177.727 176.600 -0.247 0.000 1.012 141 E CA 0.663 57.190 56.400 0.211 0.000 0.860 141 E CB -0.138 29.798 29.700 0.393 0.000 0.811 141 E HN 0.225 nan 8.360 nan 0.000 0.502 142 G N -0.748 107.591 108.800 -0.769 0.000 2.404 142 G HA2 0.319 4.312 3.960 0.054 0.000 0.253 142 G HA3 0.319 4.312 3.960 0.054 0.000 0.253 142 G C -1.440 172.343 174.900 -1.863 0.000 1.253 142 G CA -1.085 43.120 45.100 -1.491 0.000 0.917 142 G HN -0.020 nan 8.290 nan 0.000 0.480 143 R N -1.156 118.469 120.500 -1.458 0.000 2.707 143 R HA 0.624 4.996 4.340 0.054 0.000 0.272 143 R C -1.293 174.599 176.300 -0.680 0.000 1.011 143 R CA -0.857 54.524 56.100 -1.199 0.000 0.893 143 R CB 2.147 31.874 30.300 -0.956 0.000 1.233 143 R HN 0.361 nan 8.270 nan 0.000 0.464 144 L N 2.222 123.175 121.223 -0.451 0.000 2.280 144 L HA 0.427 4.800 4.340 0.054 0.000 0.287 144 L C -0.304 176.453 176.870 -0.189 0.000 1.023 144 L CA -0.292 54.423 54.840 -0.208 0.000 0.819 144 L CB 1.376 43.379 42.059 -0.093 0.000 1.212 144 L HN 0.511 nan 8.230 nan 0.000 0.420 145 E N 2.415 122.536 120.200 -0.131 0.000 2.244 145 E HA 0.288 4.671 4.350 0.054 0.000 0.266 145 E C -1.045 175.562 176.600 0.011 0.000 0.914 145 E CA -0.960 55.370 56.400 -0.118 0.000 0.794 145 E CB 2.153 31.828 29.700 -0.042 0.000 1.210 145 E HN 0.433 nan 8.360 nan 0.000 0.414 146 Q N 1.701 121.415 119.800 -0.143 0.000 2.315 146 Q HA -0.060 4.312 4.340 0.054 0.000 0.289 146 Q C -1.341 174.783 176.000 0.206 0.000 1.044 146 Q CA 0.133 56.005 55.803 0.115 0.000 0.920 146 Q CB 0.386 29.124 28.738 -0.001 0.000 1.214 146 Q HN 0.551 nan 8.270 nan 0.000 0.392 147 Y N 5.277 125.677 120.300 0.167 0.000 2.350 147 Y HA 0.382 4.964 4.550 0.054 0.000 0.340 147 Y C -0.869 175.096 175.900 0.108 0.000 1.006 147 Y CA -0.557 57.620 58.100 0.127 0.000 1.166 147 Y CB 0.563 39.106 38.460 0.138 0.000 1.168 147 Y HN 0.534 nan 8.280 nan 0.000 0.502 148 I N 9.715 129.983 120.570 -0.503 0.000 2.355 148 I HA 0.278 4.481 4.170 0.054 0.000 0.288 148 I C -2.103 173.668 176.117 -0.578 0.000 0.999 148 I CA -2.383 58.707 61.300 -0.350 0.000 1.163 148 I CB 1.584 39.486 38.000 -0.164 0.000 1.316 148 I HN 0.546 nan 8.210 nan 0.000 0.454 149 P HA 0.020 nan 4.420 nan 0.000 0.257 149 P C -0.570 176.652 177.300 -0.130 0.000 1.189 149 P CA 0.441 63.433 63.100 -0.179 0.000 0.780 149 P CB 0.338 32.040 31.700 0.004 0.000 0.772 150 S N 2.826 118.454 115.700 -0.120 0.000 2.636 150 S HA 0.730 5.232 4.470 0.054 0.000 0.266 150 S C -0.927 173.654 174.600 -0.030 0.000 1.147 150 S CA -1.137 57.022 58.200 -0.069 0.000 0.815 150 S CB 2.106 65.251 63.200 -0.091 0.000 1.119 150 S HN 0.639 nan 8.310 nan 0.000 0.470 151 R N -0.401 120.089 120.500 -0.015 0.000 2.795 151 R HA 0.793 5.166 4.340 0.054 0.000 0.275 151 R C -3.242 173.054 176.300 -0.006 0.000 0.981 151 R CA -2.076 54.023 56.100 -0.000 0.000 0.917 151 R CB 1.608 31.914 30.300 0.010 0.000 1.202 151 R HN 0.478 nan 8.270 nan 0.000 0.469 152 P HA 0.127 nan 4.420 nan 0.000 0.274 152 P C -0.194 177.105 177.300 -0.002 0.000 1.237 152 P CA -0.458 62.640 63.100 -0.002 0.000 0.793 152 P CB 0.822 32.524 31.700 0.004 0.000 0.977 153 L N 1.365 122.584 121.223 -0.006 0.000 2.473 153 L HA 0.152 4.524 4.340 0.054 0.000 0.268 153 L C 1.292 178.156 176.870 -0.010 0.000 1.215 153 L CA 0.121 54.953 54.840 -0.012 0.000 0.823 153 L CB -0.186 41.865 42.059 -0.015 0.000 1.099 153 L HN 0.304 nan 8.230 nan 0.000 0.483 154 K N 0.294 120.679 120.400 -0.025 0.000 2.095 154 K HA 0.261 4.614 4.320 0.054 0.000 0.252 154 K C 0.931 177.494 176.600 -0.062 0.000 0.977 154 K CA -0.651 55.620 56.287 -0.027 0.000 0.900 154 K CB 1.489 33.973 32.500 -0.028 0.000 1.060 154 K HN 0.529 nan 8.250 nan 0.000 0.449 155 T N 1.293 115.812 114.554 -0.058 0.000 2.653 155 T HA -0.183 4.200 4.350 0.054 0.000 0.268 155 T C 1.604 176.187 174.700 -0.195 0.000 1.035 155 T CA 1.411 63.447 62.100 -0.106 0.000 1.154 155 T CB -0.062 68.756 68.868 -0.082 0.000 0.862 155 T HN 0.464 nan 8.240 nan 0.000 0.441 156 Q N 0.853 120.560 119.800 -0.156 0.000 2.291 156 Q HA -0.023 4.349 4.340 0.054 0.000 0.205 156 Q C 2.148 178.008 176.000 -0.235 0.000 0.970 156 Q CA 0.973 56.662 55.803 -0.190 0.000 0.876 156 Q CB -0.281 28.386 28.738 -0.120 0.000 0.935 156 Q HN 0.688 nan 8.270 nan 0.000 0.455 157 E N 0.307 120.394 120.200 -0.188 0.000 2.274 157 E HA -0.060 4.322 4.350 0.054 0.000 0.194 157 E C 1.947 178.405 176.600 -0.237 0.000 0.996 157 E CA 0.178 56.475 56.400 -0.171 0.000 0.840 157 E CB -0.036 29.604 29.700 -0.100 0.000 0.772 157 E HN 0.311 nan 8.360 nan 0.000 0.491 158 L N 1.116 122.122 121.223 -0.361 0.000 2.187 158 L HA -0.187 4.186 4.340 0.054 0.000 0.213 158 L C 2.654 179.042 176.870 -0.802 0.000 1.100 158 L CA 1.288 55.831 54.840 -0.495 0.000 0.765 158 L CB -0.570 41.038 42.059 -0.751 0.000 0.904 158 L HN 0.194 nan 8.230 nan 0.000 0.437 159 R N 0.704 120.612 120.500 -0.987 0.000 2.275 159 R HA 0.035 4.407 4.340 0.054 0.000 0.199 159 R C 0.238 176.375 176.300 -0.271 0.000 0.989 159 R CA 0.034 55.592 56.100 -0.902 0.000 1.016 159 R CB -0.224 29.638 30.300 -0.730 0.000 0.918 159 R HN 0.311 nan 8.270 nan 0.000 0.473 160 E N 2.326 122.407 120.200 -0.199 0.000 2.417 160 E HA 0.016 4.398 4.350 0.054 0.000 0.261 160 E C -1.877 174.712 176.600 -0.017 0.000 1.000 160 E CA -1.699 54.647 56.400 -0.090 0.000 0.919 160 E CB 1.112 30.766 29.700 -0.077 0.000 0.955 160 E HN 0.102 nan 8.360 nan 0.000 0.455 161 P HA -0.171 nan 4.420 nan 0.000 0.218 161 P C 1.090 178.493 177.300 0.171 0.000 1.149 161 P CA 0.686 63.780 63.100 -0.010 0.000 0.817 161 P CB 0.260 31.787 31.700 -0.289 0.000 0.785 162 V N -0.622 119.323 119.914 0.052 0.000 2.323 162 V HA -0.192 3.961 4.120 0.054 0.000 0.244 162 V C 2.454 178.556 176.094 0.013 0.000 1.041 162 V CA 1.502 63.818 62.300 0.026 0.000 1.025 162 V CB -1.189 30.638 31.823 0.007 0.000 0.656 162 V HN 0.058 nan 8.190 nan 0.000 0.451 163 L N -0.110 121.125 121.223 0.019 0.000 2.046 163 L HA -0.180 4.193 4.340 0.054 0.000 0.208 163 L C 2.769 179.681 176.870 0.070 0.000 1.077 163 L CA 1.899 56.752 54.840 0.022 0.000 0.747 163 L CB -0.549 41.511 42.059 0.003 0.000 0.896 163 L HN 0.397 nan 8.230 nan 0.000 0.432 164 S N -0.480 115.308 115.700 0.146 0.000 2.370 164 S HA -0.221 4.282 4.470 0.054 0.000 0.226 164 S C 2.119 176.794 174.600 0.126 0.000 1.033 164 S CA 1.332 59.724 58.200 0.320 0.000 1.011 164 S CB -0.124 63.388 63.200 0.519 0.000 0.852 164 S HN 0.462 nan 8.310 nan 0.000 0.457 165 A N 1.354 124.114 122.820 -0.100 0.000 1.908 165 A HA 0.106 4.459 4.320 0.054 0.000 0.218 165 A C 2.468 179.908 177.584 -0.239 0.000 1.181 165 A CA 2.027 53.793 52.037 -0.452 0.000 0.627 165 A CB -1.412 17.072 19.000 -0.861 0.000 0.818 165 A HN 0.768 nan 8.150 nan 0.000 0.445 166 A N -0.084 122.667 122.820 -0.116 0.000 1.902 166 A HA -0.084 4.269 4.320 0.054 0.000 0.217 166 A C 2.119 179.662 177.584 -0.068 0.000 1.181 166 A CA 1.531 53.526 52.037 -0.070 0.000 0.623 166 A CB -0.628 18.352 19.000 -0.033 0.000 0.818 166 A HN 0.513 nan 8.150 nan 0.000 0.443 167 I N -0.214 120.333 120.570 -0.038 0.000 2.226 167 I HA -0.291 3.912 4.170 0.054 0.000 0.245 167 I C 2.962 179.018 176.117 -0.102 0.000 1.100 167 I CA 1.107 62.389 61.300 -0.029 0.000 1.374 167 I CB -0.376 37.655 38.000 0.051 0.000 1.057 167 I HN 0.358 nan 8.210 nan 0.000 0.413 168 A N 0.405 123.017 122.820 -0.346 0.000 1.902 168 A HA -0.191 4.162 4.320 0.054 0.000 0.217 168 A C 2.394 179.806 177.584 -0.287 0.000 1.181 168 A CA 2.398 54.007 52.037 -0.713 0.000 0.623 168 A CB -1.080 17.063 19.000 -1.428 0.000 0.818 168 A HN 0.385 nan 8.150 nan 0.000 0.443 169 T N -0.007 114.414 114.554 -0.221 0.000 2.708 169 T HA -0.085 4.298 4.350 0.054 0.000 0.266 169 T C 1.295 175.920 174.700 -0.124 0.000 1.037 169 T CA 1.495 63.498 62.100 -0.162 0.000 1.146 169 T CB -0.235 68.570 68.868 -0.105 0.000 0.865 169 T HN 0.580 nan 8.240 nan 0.000 0.435 173 Q N -0.470 119.247 119.800 -0.140 0.000 2.020 173 Q HA -0.119 4.253 4.340 0.054 0.000 0.202 173 Q C 1.605 177.528 176.000 -0.127 0.000 0.982 173 Q CA 2.059 57.763 55.803 -0.165 0.000 0.838 173 Q CB -0.274 28.316 28.738 -0.246 0.000 0.899 173 Q HN 0.665 nan 8.270 nan 0.000 0.423 174 F N 0.099 120.079 119.950 0.051 0.000 2.134 174 F HA -0.187 4.373 4.527 0.056 0.000 0.299 174 F C 2.070 178.055 175.800 0.308 0.000 1.097 174 F CA 1.492 59.613 58.000 0.202 0.000 1.264 174 F CB -0.479 38.701 39.000 0.300 0.000 1.001 174 F HN 0.250 nan 8.300 nan 0.000 0.479 175 H N -0.992 118.243 119.070 0.275 0.000 2.489 175 H HA -0.035 4.553 4.556 0.054 0.000 0.295 175 H C 1.688 177.090 175.328 0.124 0.000 1.082 175 H CA -0.017 56.140 56.048 0.182 0.000 1.295 175 H CB -0.386 29.487 29.762 0.184 0.000 1.380 175 H HN 0.256 nan 8.280 nan 0.000 0.548 181 F N -0.448 119.565 119.950 0.105 0.000 2.631 181 F HA 0.581 5.142 4.527 0.056 0.000 0.328 181 F C 1.086 176.940 175.800 0.091 0.000 1.067 181 F CA -1.002 57.085 58.000 0.144 0.000 0.969 181 F CB 1.200 40.344 39.000 0.241 0.000 1.332 181 F HN -0.216 nan 8.300 nan 0.000 0.490 182 T N 1.258 115.979 114.554 0.279 0.000 2.928 182 T HA 0.063 4.446 4.350 0.054 0.000 0.305 182 T C 0.933 175.593 174.700 -0.066 0.000 1.035 182 T CA -0.155 61.998 62.100 0.089 0.000 1.145 182 T CB 0.327 69.279 68.868 0.140 0.000 0.963 182 T HN 0.461 nan 8.240 nan 0.000 0.545 183 K N 2.744 122.979 120.400 -0.275 0.000 2.393 183 K HA 0.164 4.516 4.320 0.054 0.000 0.193 183 K C 0.440 176.860 176.600 -0.301 0.000 1.026 183 K CA 0.240 56.197 56.287 -0.549 0.000 1.064 183 K CB 0.334 32.522 32.500 -0.520 0.000 0.833 183 K HN 0.599 nan 8.250 nan 0.000 0.521 184 E N 2.163 122.219 120.200 -0.240 0.000 2.313 184 E HA 0.085 4.468 4.350 0.054 0.000 0.276 184 E C -2.099 174.276 176.600 -0.376 0.000 1.031 184 E CA -2.293 53.895 56.400 -0.353 0.000 0.857 184 E CB 0.875 30.248 29.700 -0.546 0.000 1.040 184 E HN -0.047 nan 8.360 nan 0.000 0.408 185 P HA 0.070 nan 4.420 nan 0.000 0.228 185 P C 0.238 177.481 177.300 -0.095 0.000 1.748 185 P CA 0.007 62.928 63.100 -0.298 0.000 0.909 185 P CB -0.104 31.212 31.700 -0.639 0.000 1.882 186 H N -1.971 117.142 119.070 0.071 0.000 2.524 186 H HA -0.080 4.508 4.556 0.054 0.000 0.282 186 H C 1.580 176.970 175.328 0.103 0.000 1.016 186 H CA 0.698 56.804 56.048 0.097 0.000 1.270 186 H CB -0.324 29.481 29.762 0.072 0.000 1.394 186 H HN 0.379 nan 8.280 nan 0.000 0.568 187 W N 1.539 122.844 121.300 0.008 0.000 2.335 187 W HA -0.229 4.466 4.660 0.058 0.000 0.311 187 W C 2.268 178.702 176.519 -0.142 0.000 1.213 187 W CA 1.394 58.683 57.345 -0.093 0.000 1.274 187 W CB -0.544 28.794 29.460 -0.203 0.000 1.148 187 W HN 0.132 nan 8.180 nan 0.000 0.498 188 L N -0.069 121.143 121.223 -0.019 0.000 1.961 188 L HA -0.123 4.250 4.340 0.054 0.000 0.210 188 L C 2.299 178.903 176.870 -0.443 0.000 1.072 188 L CA 2.208 56.836 54.840 -0.355 0.000 0.749 188 L CB -1.453 40.570 42.059 -0.059 0.000 0.889 188 L HN 0.022 nan 8.230 nan 0.000 0.432 189 F N -0.258 119.666 119.950 -0.044 0.000 2.367 189 F HA 0.127 4.687 4.527 0.054 0.000 0.298 189 F C 2.367 178.106 175.800 -0.102 0.000 1.094 189 F CA 0.897 58.868 58.000 -0.049 0.000 1.409 189 F CB -1.100 37.908 39.000 0.013 0.000 1.064 189 F HN 0.198 nan 8.300 nan 0.000 0.528 190 G N -0.451 108.371 108.800 0.037 0.000 2.418 190 G HA2 -0.149 3.844 3.960 0.054 0.000 0.217 190 G HA3 -0.149 3.844 3.960 0.054 0.000 0.217 190 G C 1.055 175.823 174.900 -0.221 0.000 1.158 190 G CA 0.989 46.055 45.100 -0.056 0.000 0.771 190 G HN 0.235 nan 8.290 nan 0.000 0.545 194 R N 0.534 120.983 120.500 -0.084 0.000 2.073 194 R HA -0.123 4.250 4.340 0.054 0.000 0.234 194 R C 1.813 178.157 176.300 0.072 0.000 1.134 194 R CA 1.688 57.762 56.100 -0.044 0.000 0.952 194 R CB -0.100 30.134 30.300 -0.110 0.000 0.850 194 R HN 0.083 nan 8.270 nan 0.000 0.433 195 Y N 0.567 120.820 120.300 -0.078 0.000 2.165 195 Y HA -0.217 4.369 4.550 0.059 0.000 0.286 195 Y C 2.113 177.981 175.900 -0.053 0.000 1.155 195 Y CA 0.772 58.818 58.100 -0.091 0.000 1.164 195 Y CB -0.921 37.444 38.460 -0.158 0.000 0.978 195 Y HN 0.138 nan 8.280 nan 0.000 0.513 196 L N 0.764 122.071 121.223 0.140 0.000 2.012 196 L HA -0.207 4.165 4.340 0.054 0.000 0.210 196 L C 2.416 179.322 176.870 0.059 0.000 1.073 196 L CA 2.105 57.000 54.840 0.092 0.000 0.748 196 L CB -0.835 41.285 42.059 0.102 0.000 0.891 196 L HN 0.158 nan 8.230 nan 0.000 0.431 197 K N -1.163 119.270 120.400 0.054 0.000 2.057 197 K HA -0.198 4.154 4.320 0.054 0.000 0.206 197 K C 2.082 178.700 176.600 0.030 0.000 1.050 197 K CA 1.633 57.941 56.287 0.036 0.000 0.935 197 K CB -0.170 32.346 32.500 0.028 0.000 0.715 197 K HN 0.480 nan 8.250 nan 0.000 0.439 198 Q N 0.355 120.179 119.800 0.040 0.000 2.084 198 Q HA -0.149 4.223 4.340 0.054 0.000 0.202 198 Q C 2.186 178.186 176.000 0.000 0.000 0.978 198 Q CA 1.765 57.581 55.803 0.022 0.000 0.844 198 Q CB -0.141 28.617 28.738 0.033 0.000 0.898 198 Q HN 0.391 nan 8.270 nan 0.000 0.426 199 I N 0.663 121.233 120.570 -0.000 0.000 2.163 199 I HA -0.334 3.868 4.170 0.054 0.000 0.243 199 I C 2.326 178.441 176.117 -0.004 0.000 1.085 199 I CA 1.422 62.713 61.300 -0.015 0.000 1.347 199 I CB -0.213 37.781 38.000 -0.010 0.000 1.044 199 I HN 0.243 nan 8.210 nan 0.000 0.408 200 Q N 0.261 120.065 119.800 0.007 0.000 2.170 200 Q HA -0.218 4.155 4.340 0.054 0.000 0.203 200 Q C 1.067 177.070 176.000 0.004 0.000 0.976 200 Q CA 1.392 57.199 55.803 0.007 0.000 0.858 200 Q CB -0.047 28.699 28.738 0.013 0.000 0.907 200 Q HN 0.479 nan 8.270 nan 0.000 0.433 201 D N -0.361 120.042 120.400 0.004 0.000 2.340 201 D HA 0.082 4.754 4.640 0.054 0.000 0.220 201 D C -0.085 176.214 176.300 -0.001 0.000 1.039 201 D CA 0.314 54.316 54.000 0.003 0.000 0.866 201 D CB 0.189 40.993 40.800 0.006 0.000 0.913 201 D HN 0.172 nan 8.370 nan 0.000 0.523 202 L N 1.667 122.886 121.223 -0.005 0.000 2.399 202 L HA 0.272 4.645 4.340 0.054 0.000 0.266 202 L C -1.173 175.694 176.870 -0.004 0.000 1.114 202 L CA -1.740 53.094 54.840 -0.009 0.000 0.804 202 L CB 0.038 42.086 42.059 -0.019 0.000 1.146 202 L HN -0.113 nan 8.230 nan 0.000 0.451 212 L N 2.243 123.456 121.223 -0.016 0.000 2.217 212 L HA 0.020 4.393 4.340 0.054 0.000 0.211 212 L C 2.105 178.927 176.870 -0.080 0.000 1.107 212 L CA 0.818 55.648 54.840 -0.017 0.000 0.783 212 L CB -0.052 42.059 42.059 0.086 0.000 0.919 212 L HN 0.490 nan 8.230 nan 0.000 0.442 213 L N -0.472 120.706 121.223 -0.075 0.000 2.042 213 L HA -0.155 4.218 4.340 0.054 0.000 0.210 213 L C 1.599 178.438 176.870 -0.051 0.000 1.076 213 L CA 0.877 55.672 54.840 -0.074 0.000 0.749 213 L CB -0.568 41.468 42.059 -0.037 0.000 0.893 213 L HN 0.173 nan 8.230 nan 0.000 0.432 217 S N 1.363 117.128 115.700 0.109 0.000 3.524 217 S HA -0.222 4.280 4.470 0.054 0.000 0.377 217 S C 1.252 175.954 174.600 0.170 0.000 0.949 217 S CA 0.953 59.222 58.200 0.114 0.000 1.264 217 S CB -1.392 61.877 63.200 0.114 0.000 0.918 217 S HN 0.498 nan 8.310 nan 0.000 0.517 218 L N 0.242 121.527 121.223 0.103 0.000 2.072 218 L HA -0.175 4.198 4.340 0.054 0.000 0.205 218 L C 2.860 179.873 176.870 0.239 0.000 1.079 218 L CA 1.932 56.866 54.840 0.156 0.000 0.752 218 L CB -0.905 41.083 42.059 -0.120 0.000 0.906 218 L HN 0.657 nan 8.230 nan 0.000 0.436 219 K N 0.203 120.683 120.400 0.134 0.000 2.020 219 K HA -0.248 4.104 4.320 0.054 0.000 0.212 219 K C 1.706 178.365 176.600 0.099 0.000 1.050 219 K CA 2.197 58.550 56.287 0.110 0.000 0.929 219 K CB -1.082 31.458 32.500 0.068 0.000 0.714 219 K HN 0.336 nan 8.250 nan 0.000 0.443 220 D N 0.057 120.515 120.400 0.097 0.000 2.117 220 D HA -0.037 4.635 4.640 0.054 0.000 0.198 220 D C 1.191 177.549 176.300 0.097 0.000 0.982 220 D CA 0.928 54.979 54.000 0.085 0.000 0.828 220 D CB -0.369 40.485 40.800 0.089 0.000 0.967 220 D HN 0.628 nan 8.370 nan 0.000 0.464 224 N N 0.774 119.463 118.700 -0.018 0.000 2.142 224 N HA -0.030 4.743 4.740 0.054 0.000 0.186 224 N C 2.108 177.614 175.510 -0.007 0.000 1.023 224 N CA 1.267 54.323 53.050 0.009 0.000 0.852 224 N CB -0.197 38.337 38.487 0.079 0.000 0.998 224 N HN 0.338 nan 8.380 nan 0.000 0.424 225 L N 1.740 122.952 121.223 -0.018 0.000 2.056 225 L HA -0.031 4.341 4.340 0.054 0.000 0.207 225 L C 2.389 179.274 176.870 0.024 0.000 1.078 225 L CA 1.503 56.354 54.840 0.019 0.000 0.749 225 L CB -0.496 41.527 42.059 -0.060 0.000 0.901 225 L HN 0.034 nan 8.230 nan 0.000 0.433 226 R N -0.356 120.096 120.500 -0.080 0.000 2.091 226 R HA -0.240 4.133 4.340 0.054 0.000 0.238 226 R C 2.447 178.603 176.300 -0.241 0.000 1.136 226 R CA 2.022 57.874 56.100 -0.414 0.000 0.959 226 R CB -0.204 29.634 30.300 -0.770 0.000 0.856 226 R HN 0.382 nan 8.270 nan 0.000 0.437 227 K N 0.240 120.548 120.400 -0.154 0.000 2.026 227 K HA -0.173 4.179 4.320 0.054 0.000 0.208 227 K C 2.148 178.693 176.600 -0.091 0.000 1.048 227 K CA 1.361 57.584 56.287 -0.107 0.000 0.929 227 K CB -0.213 32.245 32.500 -0.069 0.000 0.713 227 K HN 0.099 nan 8.250 nan 0.000 0.439 228 L N 1.446 122.621 121.223 -0.081 0.000 2.042 228 L HA -0.170 4.203 4.340 0.054 0.000 0.210 228 L C 1.833 178.622 176.870 -0.134 0.000 1.076 228 L CA 1.663 56.450 54.840 -0.088 0.000 0.749 228 L CB -0.327 41.682 42.059 -0.082 0.000 0.893 228 L HN 0.219 nan 8.230 nan 0.000 0.432 229 L N -1.014 120.104 121.223 -0.175 0.000 2.156 229 L HA -0.132 4.240 4.340 0.054 0.000 0.208 229 L C 2.430 179.206 176.870 -0.156 0.000 1.095 229 L CA 0.950 55.626 54.840 -0.274 0.000 0.770 229 L CB -0.562 41.306 42.059 -0.318 0.000 0.914 229 L HN 0.334 nan 8.230 nan 0.000 0.439 230 E N 0.087 120.214 120.200 -0.122 0.000 2.209 230 E HA -0.205 4.178 4.350 0.054 0.000 0.196 230 E C 1.998 178.570 176.600 -0.046 0.000 0.993 230 E CA 1.543 57.896 56.400 -0.078 0.000 0.819 230 E CB 0.017 29.667 29.700 -0.083 0.000 0.745 230 E HN 0.453 nan 8.360 nan 0.000 0.477 231 S N -0.614 115.055 115.700 -0.052 0.000 2.605 231 S HA 0.049 4.552 4.470 0.054 0.000 0.217 231 S C 0.408 175.000 174.600 -0.013 0.000 0.958 231 S CA -0.315 57.868 58.200 -0.028 0.000 0.919 231 S CB 0.518 63.700 63.200 -0.031 0.000 0.780 231 S HN -0.115 nan 8.310 nan 0.000 0.507 232 T N 5.269 119.816 114.554 -0.012 0.000 2.912 232 T HA 0.434 4.817 4.350 0.054 0.000 0.326 232 T C -2.959 171.810 174.700 0.116 0.000 1.080 232 T CA -1.403 60.723 62.100 0.043 0.000 1.000 232 T CB 1.405 70.281 68.868 0.013 0.000 1.008 232 T HN 0.197 nan 8.240 nan 0.000 0.473 233 P HA 0.251 nan 4.420 nan 0.000 0.264 233 P C -0.534 176.830 177.300 0.106 0.000 1.193 233 P CA -0.034 63.122 63.100 0.093 0.000 0.763 233 P CB 0.737 32.479 31.700 0.070 0.000 0.810 234 S N 3.336 119.090 115.700 0.089 0.000 2.649 234 S HA 0.500 5.003 4.470 0.054 0.000 0.274 234 S C -2.933 171.732 174.600 0.110 0.000 1.176 234 S CA -1.465 56.748 58.200 0.022 0.000 0.988 234 S CB 0.797 63.832 63.200 -0.275 0.000 1.071 234 S HN 0.117 nan 8.310 nan 0.000 0.478 235 P HA 0.132 nan 4.420 nan 0.000 0.265 235 P C -0.853 176.466 177.300 0.031 0.000 1.193 235 P CA -0.306 62.834 63.100 0.066 0.000 0.765 235 P CB 0.379 32.116 31.700 0.061 0.000 0.823 236 V N 4.625 124.548 119.914 0.015 0.000 2.432 236 V HA 0.310 4.463 4.120 0.054 0.000 0.271 236 V C 0.734 176.849 176.094 0.036 0.000 1.046 236 V CA -0.042 62.223 62.300 -0.058 0.000 0.945 236 V CB 0.725 32.492 31.823 -0.093 0.000 0.992 236 V HN 0.464 nan 8.190 nan 0.000 0.471 237 V N 2.419 122.307 119.914 -0.043 0.000 3.130 237 V HA 0.635 4.788 4.120 0.054 0.000 0.310 237 V C -0.668 175.256 176.094 -0.284 0.000 1.158 237 V CA -1.204 61.068 62.300 -0.046 0.000 1.029 237 V CB 1.992 33.695 31.823 -0.200 0.000 1.057 237 V HN 0.521 nan 8.190 nan 0.000 0.436 238 F N 2.706 122.322 119.950 -0.557 0.000 2.506 238 F HA 0.545 5.105 4.527 0.056 0.000 0.369 238 F C 0.258 175.891 175.800 -0.279 0.000 1.114 238 F CA -0.303 57.236 58.000 -0.768 0.000 1.121 238 F CB -0.433 38.184 39.000 -0.638 0.000 1.104 238 F HN 0.707 nan 8.300 nan 0.000 0.564 239 C N 6.574 125.269 119.300 -1.008 0.000 2.391 239 C HA 0.202 4.695 4.460 0.054 0.000 0.339 239 C C 1.777 176.283 174.990 -0.807 0.000 1.205 239 C CA -0.557 58.063 59.018 -0.663 0.000 1.937 239 C CB 1.163 28.575 27.740 -0.548 0.000 2.341 239 C HN 0.900 nan 8.230 nan 0.000 0.516 240 H N 1.938 120.687 119.070 -0.535 0.000 2.372 240 H HA -0.035 4.553 4.556 0.054 0.000 0.301 240 H C 0.794 175.835 175.328 -0.477 0.000 1.065 240 H CA 1.968 57.646 56.048 -0.617 0.000 1.364 240 H CB 0.237 29.559 29.762 -0.733 0.000 1.406 240 H HN 0.820 nan 8.280 nan 0.000 0.521 241 N N 0.398 119.001 118.700 -0.162 0.000 2.984 241 N HA -0.201 4.572 4.740 0.054 0.000 0.227 241 N C -0.567 175.100 175.510 0.261 0.000 0.903 241 N CA 1.482 54.496 53.050 -0.060 0.000 0.995 241 N CB -1.423 36.678 38.487 -0.643 0.000 1.065 241 N HN 0.535 nan 8.380 nan 0.000 0.585 242 D N 0.274 120.867 120.400 0.321 0.000 3.007 242 D HA 0.285 4.957 4.640 0.054 0.000 0.363 242 D C -0.488 175.860 176.300 0.079 0.000 1.474 242 D CA -0.237 53.899 54.000 0.227 0.000 0.767 242 D CB -0.137 40.752 40.800 0.148 0.000 1.227 242 D HN 0.236 nan 8.370 nan 0.000 0.471 243 I N 2.702 123.250 120.570 -0.036 0.000 2.213 243 I HA 0.118 4.320 4.170 0.054 0.000 0.295 243 I C 0.626 176.766 176.117 0.040 0.000 1.172 243 I CA -0.118 61.050 61.300 -0.219 0.000 1.443 243 I CB -0.207 37.621 38.000 -0.286 0.000 1.491 243 I HN 0.172 nan 8.210 nan 0.000 0.652 244 Q N 3.966 123.748 119.800 -0.029 0.000 2.241 244 Q HA 0.288 4.660 4.340 0.054 0.000 0.262 244 Q C 0.957 176.975 176.000 0.030 0.000 1.014 244 Q CA -0.852 54.976 55.803 0.042 0.000 0.885 244 Q CB 1.251 29.978 28.738 -0.018 0.000 1.311 244 Q HN 0.404 nan 8.270 nan 0.000 0.461 245 E N 1.419 121.660 120.200 0.068 0.000 2.147 245 E HA -0.233 4.150 4.350 0.054 0.000 0.199 245 E C 1.485 178.091 176.600 0.010 0.000 1.005 245 E CA 2.000 58.423 56.400 0.038 0.000 0.810 245 E CB -0.878 28.840 29.700 0.030 0.000 0.736 245 E HN 0.917 nan 8.360 nan 0.000 0.460 246 G N 0.978 109.783 108.800 0.010 0.000 2.509 246 G HA2 -0.202 3.790 3.960 0.054 0.000 0.218 246 G HA3 -0.202 3.790 3.960 0.054 0.000 0.218 246 G C 1.324 176.205 174.900 -0.032 0.000 1.124 246 G CA 0.489 45.582 45.100 -0.013 0.000 0.776 246 G HN 0.200 nan 8.290 nan 0.000 0.547 247 N N 0.026 118.692 118.700 -0.056 0.000 2.280 247 N HA 0.177 4.950 4.740 0.054 0.000 0.192 247 N C -0.133 175.313 175.510 -0.106 0.000 1.109 247 N CA 0.070 53.074 53.050 -0.076 0.000 0.855 247 N CB 0.798 39.220 38.487 -0.108 0.000 0.974 247 N HN 0.262 nan 8.380 nan 0.000 0.482 248 I N 1.754 122.280 120.570 -0.074 0.000 2.390 248 I HA 0.256 4.459 4.170 0.054 0.000 0.283 248 I C -0.463 175.636 176.117 -0.030 0.000 1.016 248 I CA -0.455 60.807 61.300 -0.063 0.000 1.151 248 I CB 1.398 39.365 38.000 -0.053 0.000 1.293 248 I HN -0.308 nan 8.210 nan 0.000 0.458 249 L N 6.352 127.561 121.223 -0.022 0.000 2.292 249 L HA 0.403 4.775 4.340 0.054 0.000 0.284 249 L C -0.320 176.541 176.870 -0.015 0.000 1.065 249 L CA -0.786 54.043 54.840 -0.019 0.000 0.806 249 L CB 1.351 43.396 42.059 -0.023 0.000 1.175 249 L HN 0.440 nan 8.230 nan 0.000 0.431 250 L N 5.025 126.239 121.223 -0.016 0.000 2.283 250 L HA 0.354 4.727 4.340 0.054 0.000 0.287 250 L C -0.096 176.764 176.870 -0.016 0.000 1.073 250 L CA 0.311 55.144 54.840 -0.013 0.000 0.822 250 L CB 0.285 42.337 42.059 -0.011 0.000 1.186 250 L HN 0.430 nan 8.230 nan 0.000 0.436 263 V N 0.130 120.069 119.914 0.041 0.000 3.126 263 V HA 0.829 4.981 4.120 0.054 0.000 0.314 263 V C -0.889 175.333 176.094 0.213 0.000 1.138 263 V CA -0.512 61.895 62.300 0.179 0.000 1.034 263 V CB 2.005 33.902 31.823 0.123 0.000 1.075 263 V HN 0.813 nan 8.190 nan 0.000 0.442 264 D N 0.092 120.665 120.400 0.287 0.000 3.026 264 D HA -0.195 4.477 4.640 0.054 0.000 0.248 264 D C -0.259 176.052 176.300 0.018 0.000 1.100 264 D CA 1.022 55.147 54.000 0.209 0.000 0.855 264 D CB -1.389 39.499 40.800 0.147 0.000 1.011 264 D HN 0.689 nan 8.370 nan 0.000 0.423 265 F N 0.228 120.131 119.950 -0.078 0.000 2.697 265 F HA 0.054 4.614 4.527 0.056 0.000 0.297 265 F C 1.934 177.580 175.800 -0.257 0.000 1.203 265 F CA -0.067 57.745 58.000 -0.313 0.000 1.421 265 F CB 0.241 39.160 39.000 -0.136 0.000 1.033 265 F HN -0.046 nan 8.300 nan 0.000 0.512 266 E N -0.697 119.449 120.200 -0.090 0.000 2.153 266 E HA -0.203 4.179 4.350 0.054 0.000 0.194 266 E C 0.986 177.354 176.600 -0.388 0.000 0.988 266 E CA 1.391 57.648 56.400 -0.238 0.000 0.811 266 E CB -0.317 29.213 29.700 -0.282 0.000 0.746 266 E HN 0.527 nan 8.360 nan 0.000 0.466 267 Y N 0.201 120.420 120.300 -0.135 0.000 2.468 267 Y HA 0.178 4.761 4.550 0.054 0.000 0.268 267 Y C 0.679 176.313 175.900 -0.444 0.000 1.177 267 Y CA -0.239 57.804 58.100 -0.094 0.000 1.265 267 Y CB -0.007 38.498 38.460 0.075 0.000 1.103 267 Y HN -0.113 nan 8.280 nan 0.000 0.522 268 S N 0.615 116.078 115.700 -0.394 0.000 2.593 268 S HA 0.580 5.083 4.470 0.054 0.000 0.269 268 S C 0.206 174.411 174.600 -0.658 0.000 1.334 268 S CA -0.035 57.811 58.200 -0.591 0.000 1.015 268 S CB 1.481 64.500 63.200 -0.302 0.000 0.912 268 S HN 0.302 nan 8.310 nan 0.000 0.541 269 S N 0.309 115.496 115.700 -0.856 0.000 2.622 269 S HA 0.345 4.847 4.470 0.054 0.000 0.275 269 S C -1.494 172.770 174.600 -0.560 0.000 1.112 269 S CA -1.090 56.767 58.200 -0.571 0.000 0.837 269 S CB -0.410 62.330 63.200 -0.767 0.000 1.082 269 S HN 0.657 nan 8.310 nan 0.000 0.456 270 Y N 2.144 122.358 120.300 -0.143 0.000 2.620 270 Y HA 0.554 5.137 4.550 0.054 0.000 0.330 270 Y C 1.007 176.712 175.900 -0.325 0.000 1.186 270 Y CA 1.339 59.343 58.100 -0.160 0.000 1.467 270 Y CB 0.545 38.984 38.460 -0.035 0.000 1.262 270 Y HN 0.925 nan 8.280 nan 0.000 0.550 271 N N 0.717 119.229 118.700 -0.313 0.000 3.116 271 N HA 0.224 4.997 4.740 0.054 0.000 0.244 271 N C -1.965 173.264 175.510 -0.468 0.000 1.485 271 N CA -1.079 51.698 53.050 -0.454 0.000 0.884 271 N CB 0.561 38.731 38.487 -0.527 0.000 1.415 271 N HN 0.260 nan 8.380 nan 0.000 0.524 272 Y N 1.549 121.746 120.300 -0.172 0.000 2.544 272 Y HA 0.150 4.732 4.550 0.053 0.000 0.330 272 Y C 2.057 177.767 175.900 -0.316 0.000 1.136 272 Y CA 0.172 58.100 58.100 -0.287 0.000 1.417 272 Y CB 0.512 38.658 38.460 -0.522 0.000 1.229 272 Y HN 0.525 nan 8.280 nan 0.000 0.532 273 R N 1.979 122.372 120.500 -0.178 0.000 2.117 273 R HA -0.189 4.183 4.340 0.054 0.000 0.243 273 R C 2.076 178.285 176.300 -0.152 0.000 1.143 273 R CA 1.809 57.794 56.100 -0.191 0.000 0.968 273 R CB -0.722 29.529 30.300 -0.081 0.000 0.863 273 R HN 1.031 nan 8.270 nan 0.000 0.444 274 G N -0.066 108.580 108.800 -0.257 0.000 2.432 274 G HA2 -0.299 3.693 3.960 0.054 0.000 0.219 274 G HA3 -0.299 3.693 3.960 0.054 0.000 0.219 274 G C 1.245 176.105 174.900 -0.067 0.000 1.135 274 G CA 0.569 45.538 45.100 -0.218 0.000 0.767 274 G HN 0.437 nan 8.290 nan 0.000 0.550 275 F N 1.320 121.178 119.950 -0.153 0.000 2.113 275 F HA -0.032 4.525 4.527 0.051 0.000 0.297 275 F C 2.284 178.032 175.800 -0.087 0.000 1.103 275 F CA 1.746 59.739 58.000 -0.012 0.000 1.248 275 F CB 0.046 39.072 39.000 0.044 0.000 0.999 275 F HN 0.089 nan 8.300 nan 0.000 0.475 276 D N 0.464 120.926 120.400 0.105 0.000 2.117 276 D HA -0.161 4.512 4.640 0.054 0.000 0.197 276 D C 2.289 178.501 176.300 -0.146 0.000 0.987 276 D CA 1.532 55.565 54.000 0.054 0.000 0.829 276 D CB -0.210 40.715 40.800 0.209 0.000 0.961 276 D HN 0.366 nan 8.370 nan 0.000 0.460 277 I N 0.149 120.570 120.570 -0.249 0.000 2.133 277 I HA -0.117 4.086 4.170 0.054 0.000 0.238 277 I C 2.588 178.184 176.117 -0.868 0.000 1.074 277 I CA 1.214 62.157 61.300 -0.595 0.000 1.342 277 I CB -0.665 36.967 38.000 -0.613 0.000 1.053 277 I HN 0.020 nan 8.210 nan 0.000 0.404 278 G N 0.865 109.323 108.800 -0.570 0.000 2.476 278 G HA2 -0.386 3.606 3.960 0.054 0.000 0.218 278 G HA3 -0.386 3.606 3.960 0.054 0.000 0.218 278 G C 1.380 176.047 174.900 -0.389 0.000 1.164 278 G CA 1.586 46.440 45.100 -0.411 0.000 0.768 278 G HN 0.397 nan 8.290 nan 0.000 0.560 279 N N -0.001 118.410 118.700 -0.482 0.000 2.104 279 N HA -0.199 4.574 4.740 0.054 0.000 0.190 279 N C 1.993 177.395 175.510 -0.180 0.000 1.024 279 N CA 1.894 54.712 53.050 -0.388 0.000 0.853 279 N CB -0.417 37.778 38.487 -0.487 0.000 1.008 279 N HN 0.486 nan 8.380 nan 0.000 0.424 280 H N -0.710 118.192 119.070 -0.280 0.000 2.319 280 H HA -0.092 4.497 4.556 0.055 0.000 0.299 280 H C 1.442 176.756 175.328 -0.024 0.000 1.092 280 H CA 1.949 57.903 56.048 -0.156 0.000 1.302 280 H CB -0.520 29.089 29.762 -0.254 0.000 1.373 280 H HN 0.204 nan 8.280 nan 0.000 0.497 281 F N 0.167 119.777 119.950 -0.567 0.000 2.126 281 F HA -0.204 4.355 4.527 0.053 0.000 0.299 281 F C 2.942 178.411 175.800 -0.552 0.000 1.096 281 F CA 0.878 58.306 58.000 -0.955 0.000 1.255 281 F CB -1.417 36.976 39.000 -1.012 0.000 0.997 281 F HN 0.310 nan 8.300 nan 0.000 0.479 282 C N 0.007 119.331 119.300 0.039 0.000 2.413 282 C HA -0.156 4.337 4.460 0.054 0.000 0.277 282 C C 2.542 177.739 174.990 0.345 0.000 1.265 282 C CA 0.714 59.888 59.018 0.260 0.000 1.752 282 C CB -0.879 26.878 27.740 0.028 0.000 1.998 282 C HN 0.374 nan 8.230 nan 0.000 0.489 283 E N -0.402 119.917 120.200 0.198 0.000 2.338 283 E HA -0.153 4.230 4.350 0.054 0.000 0.197 283 E C 1.627 178.384 176.600 0.262 0.000 1.007 283 E CA 0.775 57.319 56.400 0.241 0.000 0.849 283 E CB -0.247 29.526 29.700 0.122 0.000 0.774 283 E HN 0.804 nan 8.360 nan 0.000 0.506 284 W N 0.407 121.642 121.300 -0.108 0.000 2.421 284 W HA -0.108 4.583 4.660 0.053 0.000 0.270 284 W C 2.039 178.514 176.519 -0.074 0.000 1.233 284 W CA 0.476 57.745 57.345 -0.127 0.000 1.226 284 W CB -0.575 28.759 29.460 -0.212 0.000 1.121 284 W HN -0.104 nan 8.180 nan 0.000 0.579 285 V N -1.861 118.175 119.914 0.202 0.000 3.052 285 V HA -0.068 4.084 4.120 0.054 0.000 0.254 285 V C -0.297 175.598 176.094 -0.331 0.000 1.100 285 V CA 0.828 63.082 62.300 -0.076 0.000 1.112 285 V CB -0.746 31.039 31.823 -0.062 0.000 0.738 285 V HN -0.125 nan 8.190 nan 0.000 0.469 286 Y N 0.013 120.317 120.300 0.007 0.000 2.341 286 Y HA 0.602 5.184 4.550 0.055 0.000 0.338 286 Y C -0.302 175.337 175.900 -0.435 0.000 0.965 286 Y CA -1.448 56.546 58.100 -0.177 0.000 1.108 286 Y CB 1.377 39.729 38.460 -0.179 0.000 1.180 286 Y HN -0.075 nan 8.280 nan 0.000 0.458 287 D N 2.540 122.799 120.400 -0.236 0.000 2.440 287 D HA 0.176 4.848 4.640 0.054 0.000 0.239 287 D C -0.719 175.494 176.300 -0.145 0.000 1.084 287 D CA -0.464 53.417 54.000 -0.198 0.000 0.843 287 D CB 0.778 41.543 40.800 -0.059 0.000 1.097 287 D HN 0.505 nan 8.370 nan 0.000 0.531 288 Y N 1.214 121.624 120.300 0.183 0.000 2.468 288 Y HA 0.057 4.638 4.550 0.050 0.000 0.268 288 Y C 2.260 178.270 175.900 0.183 0.000 1.177 288 Y CA 0.166 58.388 58.100 0.204 0.000 1.265 288 Y CB 0.350 38.831 38.460 0.035 0.000 1.103 288 Y HN 0.370 nan 8.280 nan 0.000 0.522 289 T N -3.878 110.822 114.554 0.244 0.000 3.107 289 T HA -0.043 4.340 4.350 0.054 0.000 0.249 289 T C 0.628 175.448 174.700 0.201 0.000 1.096 289 T CA -0.106 62.105 62.100 0.184 0.000 1.012 289 T CB -0.537 68.401 68.868 0.116 0.000 0.977 289 T HN 0.369 nan 8.240 nan 0.000 0.527 290 H N 1.730 120.879 119.070 0.132 0.000 3.167 290 H HA 0.001 4.589 4.556 0.054 0.000 0.306 290 H C 0.573 176.017 175.328 0.194 0.000 0.965 290 H CA 0.628 56.737 56.048 0.102 0.000 1.408 290 H CB 0.835 30.614 29.762 0.028 0.000 1.406 290 H HN 0.275 nan 8.280 nan 0.000 0.576 291 E N 2.961 123.033 120.200 -0.212 0.000 2.371 291 E HA -0.038 4.344 4.350 0.054 0.000 0.194 291 E C 0.255 176.914 176.600 0.098 0.000 1.012 291 E CA 0.600 57.002 56.400 0.003 0.000 0.860 291 E CB 0.390 30.073 29.700 -0.030 0.000 0.811 291 E HN 0.718 nan 8.360 nan 0.000 0.502 292 E N -0.568 119.465 120.200 -0.278 0.000 2.222 292 E HA 0.259 4.642 4.350 0.054 0.000 0.267 292 E C -0.395 175.877 176.600 -0.546 0.000 0.963 292 E CA -1.054 55.217 56.400 -0.216 0.000 0.837 292 E CB 1.028 30.621 29.700 -0.178 0.000 1.183 292 E HN 0.500 nan 8.360 nan 0.000 0.403 293 W N 3.814 124.491 121.300 -1.037 0.000 2.293 293 W HA 0.023 4.701 4.660 0.031 0.000 0.342 293 W C -1.703 174.497 176.519 -0.531 0.000 1.274 293 W CA -1.325 55.316 57.345 -1.173 0.000 1.290 293 W CB 0.537 29.596 29.460 -0.669 0.000 1.176 293 W HN 0.485 nan 8.180 nan 0.000 0.570 294 P HA -0.023 nan 4.420 nan 0.000 0.253 294 P C -0.114 176.561 177.300 -1.042 0.000 1.260 294 P CA 0.357 62.482 63.100 -1.624 0.000 0.800 294 P CB -0.206 30.861 31.700 -1.055 0.000 1.162 295 F N -2.971 116.816 119.950 -0.271 0.000 2.844 295 F HA -0.202 4.356 4.527 0.053 0.000 0.288 295 F C 0.167 176.130 175.800 0.271 0.000 0.732 295 F CA 0.449 58.470 58.000 0.034 0.000 1.378 295 F CB -3.073 35.960 39.000 0.055 0.000 1.597 295 F HN 0.202 nan 8.300 nan 0.000 0.376 296 Y N -1.696 118.691 120.300 0.146 0.000 2.597 296 Y HA 0.813 5.392 4.550 0.048 0.000 0.340 296 Y C -0.885 174.939 175.900 -0.127 0.000 1.097 296 Y CA -2.187 56.001 58.100 0.147 0.000 1.037 296 Y CB 1.757 40.389 38.460 0.286 0.000 1.305 296 Y HN -0.059 nan 8.280 nan 0.000 0.463 297 K N 2.033 122.309 120.400 -0.207 0.000 2.397 297 K HA 0.838 5.191 4.320 0.054 0.000 0.253 297 K C -1.527 175.034 176.600 -0.065 0.000 0.932 297 K CA -0.539 55.511 56.287 -0.395 0.000 0.795 297 K CB 1.885 34.115 32.500 -0.449 0.000 1.159 297 K HN 1.040 nan 8.250 nan 0.000 0.424 298 A N 4.387 127.165 122.820 -0.071 0.000 2.301 298 A HA 0.654 5.007 4.320 0.054 0.000 0.312 298 A C -0.753 176.683 177.584 -0.246 0.000 1.182 298 A CA -0.671 51.246 52.037 -0.200 0.000 0.826 298 A CB 0.461 19.369 19.000 -0.154 0.000 1.134 298 A HN 0.770 nan 8.150 nan 0.000 0.501 299 R N 3.012 123.344 120.500 -0.281 0.000 2.494 299 R HA 0.254 4.626 4.340 0.054 0.000 0.284 299 R C -2.351 173.813 176.300 -0.226 0.000 1.525 299 R CA -1.474 54.501 56.100 -0.207 0.000 1.460 299 R CB 1.270 31.491 30.300 -0.131 0.000 1.134 299 R HN 0.444 nan 8.270 nan 0.000 0.592 300 P HA -0.211 nan 4.420 nan 0.000 0.217 300 P C 1.377 178.597 177.300 -0.133 0.000 1.148 300 P CA 1.485 64.317 63.100 -0.447 0.000 0.828 300 P CB 0.231 31.551 31.700 -0.633 0.000 0.783 301 T N -4.702 109.800 114.554 -0.087 0.000 3.035 301 T HA -0.086 4.296 4.350 0.054 0.000 0.268 301 T C 1.275 176.009 174.700 0.056 0.000 1.109 301 T CA 0.921 63.019 62.100 -0.003 0.000 1.119 301 T CB -0.835 68.019 68.868 -0.023 0.000 0.900 301 T HN -0.016 nan 8.240 nan 0.000 0.503 302 D N 0.204 120.638 120.400 0.056 0.000 2.371 302 D HA 0.077 4.750 4.640 0.054 0.000 0.221 302 D C 0.209 176.655 176.300 0.243 0.000 0.986 302 D CA 0.028 54.103 54.000 0.125 0.000 0.899 302 D CB -0.521 40.322 40.800 0.071 0.000 0.902 302 D HN 0.561 nan 8.370 nan 0.000 0.530 303 Y N 2.504 122.864 120.300 0.100 0.000 2.811 303 Y HA 0.027 4.609 4.550 0.055 0.000 0.334 303 Y C -1.871 173.940 175.900 -0.149 0.000 1.247 303 Y CA -1.662 56.456 58.100 0.030 0.000 1.526 303 Y CB 0.342 38.880 38.460 0.130 0.000 1.284 303 Y HN -0.054 nan 8.280 nan 0.000 0.586 304 P HA -0.025 nan 4.420 nan 0.000 0.265 304 P C -0.360 176.666 177.300 -0.456 0.000 1.193 304 P CA -0.041 62.476 63.100 -0.972 0.000 0.765 304 P CB 0.434 30.904 31.700 -2.050 0.000 0.823 305 T N -0.614 113.808 114.554 -0.219 0.000 2.701 305 T HA -0.031 4.351 4.350 0.054 0.000 0.303 305 T C 1.366 175.981 174.700 -0.142 0.000 1.030 305 T CA -0.140 61.900 62.100 -0.101 0.000 1.010 305 T CB 0.330 69.176 68.868 -0.037 0.000 1.007 305 T HN 0.477 nan 8.240 nan 0.000 0.532 306 Q N -0.328 119.435 119.800 -0.061 0.000 2.181 306 Q HA -0.164 4.209 4.340 0.054 0.000 0.205 306 Q C 1.954 177.935 176.000 -0.032 0.000 0.980 306 Q CA 1.388 57.164 55.803 -0.044 0.000 0.862 306 Q CB 0.017 28.753 28.738 -0.003 0.000 0.905 306 Q HN 0.682 nan 8.270 nan 0.000 0.429 307 E N 0.156 120.345 120.200 -0.019 0.000 2.122 307 E HA -0.126 4.257 4.350 0.054 0.000 0.190 307 E C 1.903 178.526 176.600 0.037 0.000 0.977 307 E CA 0.690 57.102 56.400 0.020 0.000 0.820 307 E CB -0.014 29.700 29.700 0.024 0.000 0.770 307 E HN 0.477 nan 8.360 nan 0.000 0.462 308 Q N 0.610 120.397 119.800 -0.022 0.000 2.084 308 Q HA -0.175 4.198 4.340 0.054 0.000 0.202 308 Q C 2.237 178.181 176.000 -0.092 0.000 0.978 308 Q CA 1.401 57.198 55.803 -0.009 0.000 0.844 308 Q CB -0.093 28.599 28.738 -0.078 0.000 0.898 308 Q HN 0.339 nan 8.270 nan 0.000 0.426 309 Q N 0.086 119.695 119.800 -0.318 0.000 2.084 309 Q HA -0.169 4.204 4.340 0.054 0.000 0.202 309 Q C 2.126 178.196 176.000 0.117 0.000 0.978 309 Q CA 0.975 56.578 55.803 -0.333 0.000 0.844 309 Q CB -0.157 28.377 28.738 -0.341 0.000 0.898 309 Q HN 0.242 nan 8.270 nan 0.000 0.426 310 L N 0.212 121.498 121.223 0.106 0.000 2.042 310 L HA -0.226 4.146 4.340 0.054 0.000 0.210 310 L C 2.329 179.346 176.870 0.245 0.000 1.076 310 L CA 2.147 57.087 54.840 0.167 0.000 0.749 310 L CB -0.617 41.514 42.059 0.120 0.000 0.893 310 L HN 0.264 nan 8.230 nan 0.000 0.432 311 H N -1.396 117.781 119.070 0.180 0.000 2.290 311 H HA -0.281 4.307 4.556 0.054 0.000 0.298 311 H C 1.994 177.523 175.328 0.334 0.000 1.087 311 H CA 2.448 58.638 56.048 0.236 0.000 1.291 311 H CB -0.598 29.274 29.762 0.184 0.000 1.369 311 H HN 0.425 nan 8.280 nan 0.000 0.492 312 F N 0.348 120.393 119.950 0.158 0.000 2.075 312 F HA -0.163 4.398 4.527 0.056 0.000 0.297 312 F C 2.386 178.307 175.800 0.201 0.000 1.113 312 F CA 1.825 59.929 58.000 0.174 0.000 1.218 312 F CB -0.422 38.813 39.000 0.390 0.000 0.984 312 F HN 0.192 nan 8.300 nan 0.000 0.472 313 I N 0.160 121.032 120.570 0.503 0.000 2.194 313 I HA -0.352 3.850 4.170 0.054 0.000 0.246 313 I C 2.572 178.813 176.117 0.205 0.000 1.093 313 I CA 1.434 62.942 61.300 0.346 0.000 1.355 313 I CB -0.482 37.687 38.000 0.282 0.000 1.046 313 I HN 0.141 nan 8.210 nan 0.000 0.413 314 R N -0.307 120.280 120.500 0.145 0.000 2.073 314 R HA -0.192 4.181 4.340 0.054 0.000 0.234 314 R C 2.294 178.545 176.300 -0.082 0.000 1.134 314 R CA 1.716 57.836 56.100 0.033 0.000 0.952 314 R CB -0.492 29.816 30.300 0.013 0.000 0.850 314 R HN 0.441 nan 8.270 nan 0.000 0.433 315 H N -1.543 117.442 119.070 -0.142 0.000 2.428 315 H HA -0.116 4.473 4.556 0.054 0.000 0.296 315 H C 1.520 176.732 175.328 -0.193 0.000 1.062 315 H CA 1.439 57.369 56.048 -0.197 0.000 1.350 315 H CB -0.204 29.375 29.762 -0.304 0.000 1.403 315 H HN 0.268 nan 8.280 nan 0.000 0.533 316 Y N 0.920 121.102 120.300 -0.197 0.000 2.114 316 Y HA -0.206 4.377 4.550 0.055 0.000 0.284 316 Y C 1.913 177.764 175.900 -0.082 0.000 1.143 316 Y CA 1.487 59.475 58.100 -0.186 0.000 1.135 316 Y CB -0.336 38.040 38.460 -0.140 0.000 0.980 316 Y HN 0.094 nan 8.280 nan 0.000 0.499 317 L N -0.407 120.870 121.223 0.089 0.000 2.217 317 L HA -0.104 4.268 4.340 0.054 0.000 0.211 317 L C 2.746 179.568 176.870 -0.081 0.000 1.107 317 L CA 0.758 55.612 54.840 0.024 0.000 0.783 317 L CB -0.848 41.272 42.059 0.102 0.000 0.919 317 L HN 0.331 nan 8.230 nan 0.000 0.442 318 A N 0.245 122.999 122.820 -0.109 0.000 1.917 318 A HA -0.281 4.072 4.320 0.054 0.000 0.219 318 A C 2.222 179.724 177.584 -0.138 0.000 1.182 318 A CA 2.231 54.189 52.037 -0.131 0.000 0.633 318 A CB -0.394 18.497 19.000 -0.181 0.000 0.819 318 A HN 0.397 nan 8.150 nan 0.000 0.448 319 E N -0.192 119.898 120.200 -0.183 0.000 2.033 319 E HA 0.091 4.474 4.350 0.054 0.000 0.189 319 E C 2.091 178.560 176.600 -0.217 0.000 0.979 319 E CA 1.427 57.707 56.400 -0.199 0.000 0.802 319 E CB -0.553 29.005 29.700 -0.236 0.000 0.763 319 E HN 0.409 nan 8.360 nan 0.000 0.449 320 A N 0.796 123.428 122.820 -0.313 0.000 1.917 320 A HA -0.169 4.184 4.320 0.054 0.000 0.219 320 A C 1.589 179.106 177.584 -0.112 0.000 1.182 320 A CA 1.807 53.696 52.037 -0.247 0.000 0.633 320 A CB -0.347 18.477 19.000 -0.295 0.000 0.819 320 A HN 0.091 nan 8.150 nan 0.000 0.448 321 K N -0.242 120.105 120.400 -0.089 0.000 2.498 321 K HA 0.091 4.443 4.320 0.054 0.000 0.207 321 K C 0.001 176.569 176.600 -0.054 0.000 1.033 321 K CA -0.186 56.072 56.287 -0.049 0.000 1.138 321 K CB 0.050 32.535 32.500 -0.025 0.000 0.860 321 K HN 0.200 nan 8.250 nan 0.000 0.490 322 K N 0.315 120.672 120.400 -0.072 0.000 2.530 322 K HA 0.060 4.412 4.320 0.054 0.000 0.280 322 K C 1.287 177.857 176.600 -0.049 0.000 1.004 322 K CA 1.290 57.537 56.287 -0.066 0.000 1.071 322 K CB -0.334 32.120 32.500 -0.076 0.000 0.876 322 K HN 0.740 nan 8.250 nan 0.000 0.487 323 G N 2.508 111.282 108.800 -0.043 0.000 2.363 323 G HA2 -0.276 3.716 3.960 0.054 0.000 0.238 323 G HA3 -0.276 3.716 3.960 0.054 0.000 0.238 323 G C 0.083 174.967 174.900 -0.027 0.000 1.062 323 G CA 0.415 45.494 45.100 -0.034 0.000 0.629 323 G HN 0.740 nan 8.290 nan 0.000 0.514 324 E N 1.677 121.861 120.200 -0.026 0.000 2.398 324 E HA 0.436 4.819 4.350 0.054 0.000 0.263 324 E C 0.459 177.048 176.600 -0.018 0.000 1.046 324 E CA 0.716 57.105 56.400 -0.019 0.000 0.908 324 E CB 0.486 30.177 29.700 -0.015 0.000 0.963 324 E HN 0.472 nan 8.360 nan 0.000 0.431 325 T N 0.571 115.117 114.554 -0.013 0.000 2.770 325 T HA 0.594 4.977 4.350 0.054 0.000 0.283 325 T C -0.325 174.370 174.700 -0.007 0.000 0.988 325 T CA -0.853 61.240 62.100 -0.012 0.000 0.957 325 T CB 0.260 69.122 68.868 -0.010 0.000 0.930 325 T HN 0.234 nan 8.240 nan 0.000 0.443 326 L N 2.859 124.078 121.223 -0.007 0.000 2.386 326 L HA 0.578 4.951 4.340 0.054 0.000 0.271 326 L C 0.731 177.600 176.870 -0.001 0.000 0.993 326 L CA -1.211 53.628 54.840 -0.002 0.000 0.819 326 L CB 2.408 44.467 42.059 0.000 0.000 1.294 326 L HN 0.912 nan 8.230 nan 0.000 0.414 327 S N 0.533 116.234 115.700 0.002 0.000 2.580 327 S HA 0.002 4.504 4.470 0.054 0.000 0.266 327 S C 0.850 175.452 174.600 0.005 0.000 1.354 327 S CA -0.392 57.810 58.200 0.003 0.000 1.008 327 S CB 1.481 64.684 63.200 0.005 0.000 0.898 327 S HN 0.538 nan 8.310 nan 0.000 0.555 328 Q N 0.144 119.947 119.800 0.005 0.000 2.226 328 Q HA -0.072 4.300 4.340 0.054 0.000 0.204 328 Q C 2.618 178.625 176.000 0.011 0.000 0.975 328 Q CA 1.451 57.258 55.803 0.007 0.000 0.866 328 Q CB -1.049 27.693 28.738 0.007 0.000 0.915 328 Q HN 0.878 nan 8.270 nan 0.000 0.440 329 E N 0.575 120.782 120.200 0.011 0.000 2.017 329 E HA -0.247 4.135 4.350 0.054 0.000 0.193 329 E C 1.910 178.520 176.600 0.016 0.000 0.997 329 E CA 1.732 58.140 56.400 0.014 0.000 0.804 329 E CB -0.326 29.381 29.700 0.012 0.000 0.757 329 E HN 0.830 nan 8.360 nan 0.000 0.448 330 E N -0.141 120.068 120.200 0.015 0.000 2.058 330 E HA -0.268 4.115 4.350 0.054 0.000 0.194 330 E C 2.520 179.133 176.600 0.021 0.000 0.997 330 E CA 1.652 58.062 56.400 0.017 0.000 0.801 330 E CB -0.273 29.436 29.700 0.014 0.000 0.746 330 E HN 0.422 nan 8.360 nan 0.000 0.450 331 Q N 0.256 120.066 119.800 0.018 0.000 2.077 331 Q HA -0.195 4.177 4.340 0.054 0.000 0.206 331 Q C 2.151 178.168 176.000 0.029 0.000 0.989 331 Q CA 1.308 57.123 55.803 0.020 0.000 0.853 331 Q CB 0.171 28.915 28.738 0.011 0.000 0.907 331 Q HN 0.051 nan 8.270 nan 0.000 0.418 332 R N 0.273 120.789 120.500 0.027 0.000 2.115 332 R HA -0.087 4.286 4.340 0.054 0.000 0.226 332 R C 2.085 178.407 176.300 0.036 0.000 1.100 332 R CA 1.110 57.230 56.100 0.032 0.000 0.980 332 R CB -0.337 29.980 30.300 0.028 0.000 0.875 332 R HN 0.090 nan 8.270 nan 0.000 0.445 333 K N 1.359 121.779 120.400 0.033 0.000 2.057 333 K HA -0.021 4.331 4.320 0.054 0.000 0.206 333 K C 2.067 178.693 176.600 0.044 0.000 1.050 333 K CA 1.124 57.432 56.287 0.035 0.000 0.935 333 K CB -0.471 32.046 32.500 0.030 0.000 0.715 333 K HN 0.083 nan 8.250 nan 0.000 0.439 334 L N 0.581 121.832 121.223 0.046 0.000 2.012 334 L HA -0.206 4.167 4.340 0.054 0.000 0.210 334 L C 2.342 179.255 176.870 0.070 0.000 1.073 334 L CA 1.772 56.647 54.840 0.059 0.000 0.748 334 L CB -0.428 41.666 42.059 0.059 0.000 0.891 334 L HN 0.338 nan 8.230 nan 0.000 0.431 335 E N -0.124 120.117 120.200 0.068 0.000 2.051 335 E HA -0.244 4.139 4.350 0.054 0.000 0.192 335 E C 2.081 178.726 176.600 0.075 0.000 0.991 335 E CA 1.363 57.810 56.400 0.079 0.000 0.799 335 E CB -0.089 29.654 29.700 0.072 0.000 0.748 335 E HN 0.519 nan 8.360 nan 0.000 0.449 336 E N 0.796 121.032 120.200 0.060 0.000 2.058 336 E HA -0.205 4.178 4.350 0.054 0.000 0.194 336 E C 1.844 178.478 176.600 0.056 0.000 0.997 336 E CA 1.274 57.706 56.400 0.054 0.000 0.801 336 E CB -0.026 29.700 29.700 0.043 0.000 0.746 336 E HN 0.181 nan 8.360 nan 0.000 0.450 337 D N 0.424 120.858 120.400 0.055 0.000 2.117 337 D HA -0.139 4.534 4.640 0.054 0.000 0.197 337 D C 1.859 178.197 176.300 0.064 0.000 0.987 337 D CA 0.632 54.666 54.000 0.056 0.000 0.829 337 D CB -0.154 40.678 40.800 0.054 0.000 0.961 337 D HN 0.041 nan 8.370 nan 0.000 0.460 338 L N 0.518 121.783 121.223 0.070 0.000 2.109 338 L HA -0.009 4.364 4.340 0.054 0.000 0.207 338 L C 2.135 179.051 176.870 0.076 0.000 1.086 338 L CA 1.114 55.994 54.840 0.068 0.000 0.760 338 L CB -0.678 41.426 42.059 0.076 0.000 0.910 338 L HN 0.028 nan 8.230 nan 0.000 0.437 339 L N -1.724 119.551 121.223 0.087 0.000 2.042 339 L HA -0.256 4.116 4.340 0.054 0.000 0.210 339 L C 2.377 179.297 176.870 0.083 0.000 1.076 339 L CA 1.233 56.131 54.840 0.096 0.000 0.749 339 L CB -0.515 41.594 42.059 0.082 0.000 0.893 339 L HN 0.106 nan 8.230 nan 0.000 0.432 340 V N -0.548 119.406 119.914 0.068 0.000 2.379 340 V HA -0.262 3.891 4.120 0.054 0.000 0.245 340 V C 2.410 178.547 176.094 0.073 0.000 1.044 340 V CA 1.839 64.173 62.300 0.057 0.000 1.036 340 V CB -0.458 31.392 31.823 0.045 0.000 0.664 340 V HN 0.521 nan 8.190 nan 0.000 0.453 341 E N 0.458 120.713 120.200 0.092 0.000 2.038 341 E HA -0.221 4.162 4.350 0.054 0.000 0.195 341 E C 2.203 178.917 176.600 0.189 0.000 1.000 341 E CA 2.052 58.542 56.400 0.150 0.000 0.803 341 E CB -0.102 29.664 29.700 0.110 0.000 0.750 341 E HN 0.387 nan 8.360 nan 0.000 0.448 342 V N 1.480 121.457 119.914 0.105 0.000 2.332 342 V HA -0.287 3.866 4.120 0.054 0.000 0.248 342 V C 2.660 178.810 176.094 0.095 0.000 1.055 342 V CA 2.010 64.352 62.300 0.070 0.000 1.038 342 V CB -0.739 31.095 31.823 0.018 0.000 0.651 342 V HN 0.475 nan 8.190 nan 0.000 0.450 343 S N 0.358 116.111 115.700 0.090 0.000 2.419 343 S HA -0.208 4.294 4.470 0.054 0.000 0.233 343 S C 2.013 176.606 174.600 -0.011 0.000 1.016 343 S CA 1.351 59.581 58.200 0.051 0.000 0.974 343 S CB -0.374 62.846 63.200 0.033 0.000 0.786 343 S HN 0.624 nan 8.310 nan 0.000 0.492 344 R N -0.577 119.917 120.500 -0.009 0.000 2.066 344 R HA 0.182 4.555 4.340 0.054 0.000 0.224 344 R C 2.025 178.234 176.300 -0.152 0.000 1.122 344 R CA 1.247 57.287 56.100 -0.101 0.000 0.974 344 R CB -0.488 29.730 30.300 -0.138 0.000 0.871 344 R HN 0.449 nan 8.270 nan 0.000 0.435 345 Y N 0.874 121.164 120.300 -0.016 0.000 2.352 345 Y HA -0.092 4.490 4.550 0.054 0.000 0.292 345 Y C 2.437 178.296 175.900 -0.068 0.000 1.136 345 Y CA 0.880 58.983 58.100 0.005 0.000 1.227 345 Y CB -0.230 38.250 38.460 0.033 0.000 0.991 345 Y HN 0.142 nan 8.280 nan 0.000 0.545 346 A N 0.336 123.152 122.820 -0.005 0.000 1.948 346 A HA -0.214 4.138 4.320 0.054 0.000 0.220 346 A C 2.186 179.668 177.584 -0.170 0.000 1.177 346 A CA 1.685 53.639 52.037 -0.138 0.000 0.636 346 A CB -1.049 17.918 19.000 -0.055 0.000 0.815 346 A HN 0.513 nan 8.150 nan 0.000 0.449 347 L N -1.112 120.087 121.223 -0.041 0.000 2.083 347 L HA -0.224 4.149 4.340 0.054 0.000 0.209 347 L C 3.061 180.102 176.870 0.285 0.000 1.083 347 L CA 1.121 56.038 54.840 0.129 0.000 0.752 347 L CB -0.676 41.386 42.059 0.005 0.000 0.899 347 L HN 0.473 nan 8.230 nan 0.000 0.433 348 A N -0.789 122.134 122.820 0.171 0.000 1.969 348 A HA -0.207 4.145 4.320 0.054 0.000 0.218 348 A C 2.552 180.324 177.584 0.313 0.000 1.169 348 A CA 1.791 53.984 52.037 0.259 0.000 0.635 348 A CB -0.536 18.662 19.000 0.330 0.000 0.810 348 A HN 0.376 nan 8.150 nan 0.000 0.445 349 S N -0.827 114.860 115.700 -0.022 0.000 2.353 349 S HA -0.252 4.250 4.470 0.054 0.000 0.222 349 S C 2.065 176.744 174.600 0.132 0.000 1.035 349 S CA 1.705 59.824 58.200 -0.135 0.000 1.025 349 S CB -0.634 62.308 63.200 -0.430 0.000 0.902 349 S HN 0.718 nan 8.310 nan 0.000 0.440 350 H N -0.715 118.431 119.070 0.127 0.000 2.319 350 H HA -0.075 4.513 4.556 0.054 0.000 0.299 350 H C 1.994 177.238 175.328 -0.139 0.000 1.092 350 H CA 1.685 57.744 56.048 0.018 0.000 1.302 350 H CB -0.929 28.857 29.762 0.039 0.000 1.373 350 H HN 0.537 nan 8.280 nan 0.000 0.497 351 F N 0.275 120.217 119.950 -0.012 0.000 2.146 351 F HA -0.157 4.413 4.527 0.072 0.000 0.298 351 F C 2.555 178.308 175.800 -0.079 0.000 1.096 351 F CA 0.838 58.748 58.000 -0.149 0.000 1.275 351 F CB -0.416 38.493 39.000 -0.153 0.000 1.008 351 F HN -0.012 nan 8.300 nan 0.000 0.480 352 F N -0.517 119.468 119.950 0.059 0.000 2.046 352 F HA -0.248 4.317 4.527 0.064 0.000 0.297 352 F C 1.858 177.558 175.800 -0.167 0.000 1.123 352 F CA 2.050 59.971 58.000 -0.132 0.000 1.199 352 F CB -0.856 37.974 39.000 -0.284 0.000 0.972 352 F HN -0.037 nan 8.300 nan 0.000 0.474 353 W N 0.335 121.762 121.300 0.210 0.000 2.467 353 W HA 0.054 4.742 4.660 0.046 0.000 0.275 353 W C 2.593 179.101 176.519 -0.018 0.000 1.239 353 W CA 0.840 58.245 57.345 0.099 0.000 1.266 353 W CB -1.047 28.453 29.460 0.066 0.000 1.112 353 W HN 0.149 nan 8.180 nan 0.000 0.576 354 G N 0.746 109.418 108.800 -0.214 0.000 2.421 354 G HA2 -0.250 3.743 3.960 0.054 0.000 0.216 354 G HA3 -0.250 3.743 3.960 0.054 0.000 0.216 354 G C 1.449 176.299 174.900 -0.083 0.000 1.171 354 G CA 1.013 45.740 45.100 -0.622 0.000 0.775 354 G HN 0.167 nan 8.290 nan 0.000 0.543 355 L N -1.237 119.968 121.223 -0.030 0.000 2.017 355 L HA -0.058 4.315 4.340 0.054 0.000 0.208 355 L C 2.627 179.458 176.870 -0.065 0.000 1.073 355 L CA 1.496 56.376 54.840 0.066 0.000 0.745 355 L CB -0.482 41.624 42.059 0.079 0.000 0.894 355 L HN 0.483 nan 8.230 nan 0.000 0.432 356 W N 0.427 121.508 121.300 -0.366 0.000 2.318 356 W HA -0.314 4.381 4.660 0.059 0.000 0.313 356 W C 2.874 179.260 176.519 -0.222 0.000 1.221 356 W CA 2.061 59.100 57.345 -0.510 0.000 1.266 356 W CB -0.228 29.044 29.460 -0.313 0.000 1.150 356 W HN -0.003 nan 8.180 nan 0.000 0.496 357 S N -0.058 115.796 115.700 0.257 0.000 2.406 357 S HA -0.150 4.352 4.470 0.054 0.000 0.228 357 S C 1.829 176.428 174.600 -0.000 0.000 1.020 357 S CA 1.522 59.861 58.200 0.232 0.000 0.965 357 S CB -0.466 63.157 63.200 0.706 0.000 0.798 357 S HN 0.333 nan 8.310 nan 0.000 0.488 358 I N 0.959 121.543 120.570 0.022 0.000 2.179 358 I HA -0.170 4.033 4.170 0.054 0.000 0.242 358 I C 2.288 178.312 176.117 -0.155 0.000 1.088 358 I CA 0.891 62.191 61.300 -0.001 0.000 1.357 358 I CB -0.355 37.678 38.000 0.055 0.000 1.051 358 I HN 0.313 nan 8.210 nan 0.000 0.409 359 L N 0.518 121.568 121.223 -0.289 0.000 2.042 359 L HA -0.243 4.130 4.340 0.054 0.000 0.210 359 L C 2.557 179.134 176.870 -0.489 0.000 1.076 359 L CA 1.879 56.491 54.840 -0.380 0.000 0.749 359 L CB -0.804 40.940 42.059 -0.525 0.000 0.893 359 L HN 0.236 nan 8.230 nan 0.000 0.432 360 Q N -0.454 118.885 119.800 -0.768 0.000 2.181 360 Q HA -0.165 4.208 4.340 0.054 0.000 0.205 360 Q C 2.283 177.767 176.000 -0.860 0.000 0.980 360 Q CA 1.551 56.725 55.803 -1.047 0.000 0.862 360 Q CB -0.591 27.061 28.738 -1.810 0.000 0.905 360 Q HN 0.674 nan 8.270 nan 0.000 0.429 361 A N 1.261 123.788 122.820 -0.489 0.000 1.986 361 A HA -0.142 4.211 4.320 0.054 0.000 0.220 361 A C 1.673 179.215 177.584 -0.069 0.000 1.171 361 A CA 1.529 53.517 52.037 -0.083 0.000 0.640 361 A CB -0.370 18.678 19.000 0.081 0.000 0.811 361 A HN 0.471 nan 8.150 nan 0.000 0.451 365 T N 0.790 115.395 114.554 0.084 0.000 3.054 365 T HA 0.439 4.822 4.350 0.054 0.000 0.255 365 T C 0.565 175.362 174.700 0.163 0.000 1.035 365 T CA -0.019 62.154 62.100 0.122 0.000 0.941 365 T CB -0.538 68.391 68.868 0.101 0.000 1.026 365 T HN 0.478 nan 8.240 nan 0.000 0.533 366 I N 2.186 122.881 120.570 0.209 0.000 2.474 366 I HA 0.229 4.431 4.170 0.054 0.000 0.287 366 I C 0.599 176.873 176.117 0.262 0.000 1.048 366 I CA -0.572 60.845 61.300 0.195 0.000 1.383 366 I CB 1.002 39.106 38.000 0.174 0.000 1.412 366 I HN 0.231 nan 8.210 nan 0.000 0.531 367 E N 6.566 126.866 120.200 0.166 0.000 2.166 367 E HA 0.270 4.653 4.350 0.054 0.000 0.279 367 E C -1.447 175.283 176.600 0.216 0.000 1.095 367 E CA -0.060 56.475 56.400 0.225 0.000 0.888 367 E CB 0.499 30.273 29.700 0.122 0.000 1.041 367 E HN 0.422 nan 8.360 nan 0.000 0.414 368 F N 1.909 121.894 119.950 0.058 0.000 2.690 368 F HA 0.335 4.894 4.527 0.053 0.000 0.311 368 F C -0.233 175.250 175.800 -0.527 0.000 1.111 368 F CA -0.626 57.226 58.000 -0.247 0.000 1.003 368 F CB 1.302 39.893 39.000 -0.682 0.000 1.283 368 F HN 0.343 nan 8.300 nan 0.000 0.442 369 G N 3.943 111.760 108.800 -1.639 0.000 3.008 369 G HA2 0.090 4.082 3.960 0.054 0.000 0.272 369 G HA3 0.090 4.082 3.960 0.054 0.000 0.272 369 G C 0.097 174.644 174.900 -0.587 0.000 0.764 369 G CA 0.046 44.339 45.100 -1.345 0.000 2.029 369 G HN 0.714 nan 8.290 nan 0.000 0.587 370 Y N 1.048 121.354 120.300 0.009 0.000 2.128 370 Y HA -0.139 4.437 4.550 0.043 0.000 0.284 370 Y C 2.645 178.680 175.900 0.224 0.000 1.154 370 Y CA 1.180 59.441 58.100 0.268 0.000 1.149 370 Y CB -0.139 38.449 38.460 0.214 0.000 0.976 370 Y HN 0.382 nan 8.280 nan 0.000 0.505 371 L N -0.579 120.847 121.223 0.339 0.000 2.093 371 L HA -0.216 4.157 4.340 0.054 0.000 0.208 371 L C 2.041 179.061 176.870 0.250 0.000 1.085 371 L CA 1.746 56.751 54.840 0.274 0.000 0.755 371 L CB -0.541 41.664 42.059 0.243 0.000 0.904 371 L HN 0.199 nan 8.230 nan 0.000 0.435 372 D N -0.697 119.834 120.400 0.219 0.000 2.097 372 D HA -0.284 4.389 4.640 0.054 0.000 0.195 372 D C 2.090 178.553 176.300 0.270 0.000 0.989 372 D CA 1.173 55.307 54.000 0.222 0.000 0.827 372 D CB -0.054 40.838 40.800 0.152 0.000 0.966 372 D HN 0.254 nan 8.370 nan 0.000 0.456 373 Y N 0.742 121.072 120.300 0.049 0.000 2.181 373 Y HA -0.126 4.454 4.550 0.049 0.000 0.288 373 Y C 2.056 177.952 175.900 -0.006 0.000 1.146 373 Y CA 1.635 59.633 58.100 -0.170 0.000 1.164 373 Y CB -0.667 37.683 38.460 -0.184 0.000 0.982 373 Y HN 0.046 nan 8.280 nan 0.000 0.515 374 A N 0.158 123.049 122.820 0.118 0.000 1.883 374 A HA -0.279 4.074 4.320 0.054 0.000 0.217 374 A C 2.116 179.761 177.584 0.102 0.000 1.186 374 A CA 2.020 54.090 52.037 0.056 0.000 0.624 374 A CB -0.840 18.312 19.000 0.254 0.000 0.822 374 A HN 0.653 nan 8.150 nan 0.000 0.444 375 Q N -0.768 119.165 119.800 0.221 0.000 2.077 375 Q HA -0.186 4.187 4.340 0.054 0.000 0.206 375 Q C 2.494 178.584 176.000 0.150 0.000 0.989 375 Q CA 1.874 57.844 55.803 0.278 0.000 0.853 375 Q CB -0.333 28.576 28.738 0.284 0.000 0.907 375 Q HN 0.663 nan 8.270 nan 0.000 0.418 376 S N -0.109 115.648 115.700 0.095 0.000 2.359 376 S HA -0.182 4.321 4.470 0.054 0.000 0.224 376 S C 1.885 176.493 174.600 0.015 0.000 1.035 376 S CA 1.068 59.323 58.200 0.092 0.000 1.018 376 S CB 0.008 63.333 63.200 0.209 0.000 0.876 376 S HN 0.227 nan 8.310 nan 0.000 0.448 377 R N 0.074 120.438 120.500 -0.227 0.000 2.075 377 R HA 0.032 4.405 4.340 0.054 0.000 0.232 377 R C 1.957 178.094 176.300 -0.272 0.000 1.126 377 R CA 1.194 57.136 56.100 -0.264 0.000 0.963 377 R CB -1.411 28.566 30.300 -0.539 0.000 0.858 377 R HN 0.495 nan 8.270 nan 0.000 0.435 378 F N 1.587 121.430 119.950 -0.178 0.000 2.206 378 F HA -0.073 4.483 4.527 0.048 0.000 0.298 378 F C 2.552 178.218 175.800 -0.223 0.000 1.090 378 F CA 0.980 58.789 58.000 -0.318 0.000 1.323 378 F CB -0.564 38.098 39.000 -0.563 0.000 1.028 378 F HN 0.057 nan 8.300 nan 0.000 0.492 379 Q N -0.964 118.829 119.800 -0.013 0.000 2.061 379 Q HA -0.222 4.150 4.340 0.054 0.000 0.204 379 Q C 2.195 178.292 176.000 0.162 0.000 0.984 379 Q CA 1.613 57.476 55.803 0.100 0.000 0.846 379 Q CB -0.471 28.331 28.738 0.108 0.000 0.902 379 Q HN 0.299 nan 8.270 nan 0.000 0.421 380 F N 0.062 119.922 119.950 -0.151 0.000 2.186 380 F HA -0.203 4.354 4.527 0.050 0.000 0.299 380 F C 2.050 177.551 175.800 -0.499 0.000 1.090 380 F CA 0.837 58.626 58.000 -0.351 0.000 1.307 380 F CB -0.775 37.951 39.000 -0.457 0.000 1.019 380 F HN 0.116 nan 8.300 nan 0.000 0.489 381 Y N -0.153 119.872 120.300 -0.458 0.000 2.053 381 Y HA -0.341 4.244 4.550 0.059 0.000 0.277 381 Y C 2.244 178.012 175.900 -0.219 0.000 1.159 381 Y CA 2.387 60.291 58.100 -0.326 0.000 1.125 381 Y CB -1.058 37.274 38.460 -0.213 0.000 0.969 381 Y HN -0.034 nan 8.280 nan 0.000 0.492 382 F N 0.761 120.754 119.950 0.071 0.000 2.171 382 F HA -0.204 4.350 4.527 0.044 0.000 0.300 382 F C 2.776 178.541 175.800 -0.059 0.000 1.090 382 F CA 1.876 59.879 58.000 0.004 0.000 1.293 382 F CB -1.051 38.037 39.000 0.148 0.000 1.013 382 F HN 0.220 nan 8.300 nan 0.000 0.486 383 Q N 0.266 120.160 119.800 0.157 0.000 2.030 383 Q HA -0.256 4.117 4.340 0.054 0.000 0.204 383 Q C 2.132 178.132 176.000 -0.000 0.000 0.986 383 Q CA 1.921 57.788 55.803 0.106 0.000 0.843 383 Q CB -0.224 28.623 28.738 0.181 0.000 0.904 383 Q HN 0.480 nan 8.270 nan 0.000 0.420 384 Q N -0.012 119.715 119.800 -0.122 0.000 2.167 384 Q HA -0.139 4.234 4.340 0.054 0.000 0.202 384 Q C 2.029 177.901 176.000 -0.213 0.000 0.970 384 Q CA 1.009 56.680 55.803 -0.219 0.000 0.855 384 Q CB -0.019 28.480 28.738 -0.397 0.000 0.911 384 Q HN 0.269 nan 8.270 nan 0.000 0.438 385 K N 0.300 120.530 120.400 -0.283 0.000 2.097 385 K HA -0.132 4.221 4.320 0.054 0.000 0.206 385 K C 1.998 178.545 176.600 -0.088 0.000 1.049 385 K CA 1.300 57.439 56.287 -0.246 0.000 0.933 385 K CB -0.222 32.055 32.500 -0.372 0.000 0.717 385 K HN 0.243 nan 8.250 nan 0.000 0.442 386 G N 0.670 109.454 108.800 -0.028 0.000 2.422 386 G HA2 -0.256 3.737 3.960 0.054 0.000 0.218 386 G HA3 -0.256 3.737 3.960 0.054 0.000 0.218 386 G C 1.273 176.165 174.900 -0.012 0.000 1.146 386 G CA 0.466 45.571 45.100 0.008 0.000 0.769 386 G HN 0.403 nan 8.290 nan 0.000 0.547 387 Q N -0.375 119.407 119.800 -0.031 0.000 2.230 387 Q HA 0.148 4.521 4.340 0.054 0.000 0.202 387 Q C 2.598 178.575 176.000 -0.038 0.000 0.963 387 Q CA 0.379 56.162 55.803 -0.032 0.000 0.866 387 Q CB -0.136 28.577 28.738 -0.041 0.000 0.931 387 Q HN 0.435 nan 8.270 nan 0.000 0.452 388 L N 0.392 121.581 121.223 -0.057 0.000 2.056 388 L HA -0.164 4.209 4.340 0.054 0.000 0.207 388 L C 2.793 179.645 176.870 -0.031 0.000 1.078 388 L CA 1.656 56.466 54.840 -0.051 0.000 0.749 388 L CB -1.038 40.977 42.059 -0.073 0.000 0.901 388 L HN 0.381 nan 8.230 nan 0.000 0.433 389 T N -2.777 111.762 114.554 -0.026 0.000 2.897 389 T HA -0.079 4.303 4.350 0.054 0.000 0.271 389 T C 1.035 175.731 174.700 -0.007 0.000 1.084 389 T CA 0.970 63.062 62.100 -0.012 0.000 1.123 389 T CB -0.283 68.584 68.868 -0.002 0.000 0.865 389 T HN 0.271 nan 8.240 nan 0.000 0.496 390 S N 0.000 115.695 115.700 -0.008 0.000 2.498 390 S HA 0.000 4.503 4.470 0.054 0.000 0.327 390 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 390 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 390 S HN 0.000 nan 8.310 nan 0.000 0.517