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 3l0c_1_A DATA FIRST_RESID 77 DATA SEQUENCE QYLLPEAKAQ DSDKICVVID LDETLVHSSF KPVNNADFII PVEIDGVVHQ DATA SEQUENCE VYVLKRPHVD EFLQRMGELF ECVLFTASLA KYADPVADLL DKWGAFRARL DATA SEQUENCE FRESCVFHRG NYVKDLSRLG RDLRRVLILA NSPASYVFHP DNAVPVASWF DATA SEQUENCE DNMSDTELHD LLPFFEQLSR VDDVYSVLR 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 77 Q HA 0.000 nan 4.340 nan 0.000 0.214 77 Q C 0.000 175.938 176.000 -0.104 0.000 1.003 77 Q CA 0.000 55.738 55.803 -0.108 0.000 1.022 77 Q CB 0.000 28.727 28.738 -0.017 0.000 1.108 78 Y N 1.392 121.696 120.300 0.007 0.000 2.385 78 Y HA 0.083 4.634 4.550 0.001 0.000 0.346 78 Y C 2.047 177.938 175.900 -0.015 0.000 1.270 78 Y CA 0.216 58.317 58.100 0.003 0.000 1.472 78 Y CB 0.475 38.935 38.460 -0.001 0.000 1.354 78 Y HN 0.652 nan 8.280 nan 0.000 0.611 79 L N 0.466 121.794 121.223 0.174 0.000 2.046 79 L HA -0.129 4.212 4.340 0.002 0.000 0.208 79 L C 0.291 177.148 176.870 -0.022 0.000 1.077 79 L CA 1.152 56.008 54.840 0.026 0.000 0.747 79 L CB -0.319 41.706 42.059 -0.057 0.000 0.896 79 L HN 0.419 nan 8.230 nan 0.000 0.432 80 L N 0.013 121.229 121.223 -0.013 0.000 2.343 80 L HA 0.339 4.680 4.340 0.002 0.000 0.275 80 L C -1.850 175.016 176.870 -0.006 0.000 1.056 80 L CA -2.072 52.742 54.840 -0.043 0.000 0.804 80 L CB 0.742 42.756 42.059 -0.074 0.000 1.203 80 L HN -0.085 nan 8.230 nan 0.000 0.440 81 P HA 0.031 nan 4.420 nan 0.000 0.272 81 P C -0.542 176.748 177.300 -0.017 0.000 1.254 81 P CA -0.455 62.644 63.100 -0.002 0.000 0.795 81 P CB 0.553 32.249 31.700 -0.006 0.000 1.022 82 E N -0.566 119.627 120.200 -0.011 0.000 2.442 82 E HA 0.220 4.571 4.350 0.002 0.000 0.262 82 E C 0.053 176.638 176.600 -0.025 0.000 1.004 82 E CA -0.328 56.058 56.400 -0.023 0.000 0.928 82 E CB 0.336 30.029 29.700 -0.012 0.000 0.937 82 E HN 0.456 nan 8.360 nan 0.000 0.446 83 A N 4.619 127.420 122.820 -0.032 0.000 2.488 83 A HA 0.060 4.381 4.320 0.002 0.000 0.249 83 A C 0.110 177.682 177.584 -0.021 0.000 1.083 83 A CA -0.014 52.006 52.037 -0.028 0.000 0.768 83 A CB 0.294 19.274 19.000 -0.032 0.000 1.017 83 A HN 0.577 nan 8.150 nan 0.000 0.496 84 K N 1.308 121.697 120.400 -0.017 0.000 2.344 84 K HA 0.187 4.508 4.320 0.002 0.000 0.260 84 K C 1.538 178.128 176.600 -0.018 0.000 0.988 84 K CA 0.335 56.613 56.287 -0.015 0.000 0.909 84 K CB 0.368 32.861 32.500 -0.012 0.000 0.968 84 K HN 0.767 nan 8.250 nan 0.000 0.505 85 A N 1.651 124.460 122.820 -0.017 0.000 1.883 85 A HA -0.208 4.113 4.320 0.002 0.000 0.217 85 A C 1.927 179.497 177.584 -0.023 0.000 1.186 85 A CA 1.585 53.610 52.037 -0.019 0.000 0.624 85 A CB -0.511 18.479 19.000 -0.017 0.000 0.822 85 A HN 0.834 nan 8.150 nan 0.000 0.444 86 Q N -0.764 119.022 119.800 -0.024 0.000 2.500 86 Q HA -0.133 4.208 4.340 0.002 0.000 0.213 86 Q C 0.040 176.020 176.000 -0.033 0.000 0.974 86 Q CA 1.530 57.316 55.803 -0.029 0.000 0.918 86 Q CB -0.269 28.452 28.738 -0.028 0.000 0.980 86 Q HN 0.629 nan 8.270 nan 0.000 0.505 87 D N 0.755 121.138 120.400 -0.027 0.000 2.470 87 D HA -0.018 4.623 4.640 0.002 0.000 0.238 87 D C 1.906 178.191 176.300 -0.026 0.000 1.054 87 D CA 1.171 55.156 54.000 -0.025 0.000 0.896 87 D CB 0.187 40.977 40.800 -0.017 0.000 1.118 87 D HN 0.360 nan 8.370 nan 0.000 0.497 88 S N 1.299 116.983 115.700 -0.027 0.000 2.442 88 S HA -0.165 4.306 4.470 0.002 0.000 0.236 88 S C 1.204 175.787 174.600 -0.030 0.000 1.007 88 S CA 1.112 59.294 58.200 -0.029 0.000 0.965 88 S CB -0.292 62.891 63.200 -0.028 0.000 0.773 88 S HN 0.025 nan 8.310 nan 0.000 0.504 89 D N 1.669 122.049 120.400 -0.033 0.000 2.269 89 D HA 0.058 4.699 4.640 0.002 0.000 0.208 89 D C 0.662 176.938 176.300 -0.040 0.000 0.963 89 D CA 0.848 54.826 54.000 -0.037 0.000 0.864 89 D CB -0.144 40.630 40.800 -0.043 0.000 0.936 89 D HN 0.548 nan 8.370 nan 0.000 0.505 90 K N 0.440 120.818 120.400 -0.036 0.000 2.090 90 K HA 0.430 4.751 4.320 0.002 0.000 0.249 90 K C 0.242 176.856 176.600 0.024 0.000 0.995 90 K CA -0.899 55.370 56.287 -0.029 0.000 0.914 90 K CB 1.746 34.218 32.500 -0.047 0.000 1.057 90 K HN -0.078 nan 8.250 nan 0.000 0.462 91 I N 1.039 121.663 120.570 0.089 0.000 2.692 91 I HA -0.096 4.075 4.170 0.002 0.000 0.284 91 I C 0.471 176.699 176.117 0.185 0.000 1.159 91 I CA -0.227 61.170 61.300 0.162 0.000 1.423 91 I CB 0.500 38.664 38.000 0.273 0.000 1.380 91 I HN 0.561 nan 8.210 nan 0.000 0.580 92 C N 7.629 126.957 119.300 0.046 0.000 2.415 92 C HA 0.478 4.939 4.460 0.002 0.000 0.369 92 C C 0.109 175.036 174.990 -0.106 0.000 1.279 92 C CA -0.402 58.611 59.018 -0.009 0.000 1.886 92 C CB -0.513 27.205 27.740 -0.036 0.000 2.468 92 C HN 0.504 nan 8.230 nan 0.000 0.553 93 V N 8.216 128.021 119.914 -0.181 0.000 2.357 93 V HA 0.334 4.455 4.120 0.002 0.000 0.284 93 V C 0.222 176.255 176.094 -0.101 0.000 1.018 93 V CA -0.451 61.684 62.300 -0.275 0.000 0.841 93 V CB 1.193 32.633 31.823 -0.639 0.000 0.991 93 V HN 0.834 nan 8.190 nan 0.000 0.437 94 V N 4.893 124.788 119.914 -0.032 0.000 2.461 94 V HA 0.636 4.757 4.120 0.002 0.000 0.275 94 V C -0.288 175.849 176.094 0.072 0.000 1.047 94 V CA -0.040 62.298 62.300 0.063 0.000 0.955 94 V CB 0.796 32.728 31.823 0.182 0.000 0.988 94 V HN 0.657 nan 8.190 nan 0.000 0.471 95 I N 3.748 124.374 120.570 0.094 0.000 2.433 95 I HA 0.459 4.630 4.170 0.002 0.000 0.292 95 I C -0.286 175.883 176.117 0.087 0.000 1.001 95 I CA -0.504 60.867 61.300 0.119 0.000 1.119 95 I CB 1.824 39.959 38.000 0.225 0.000 1.289 95 I HN 0.645 nan 8.210 nan 0.000 0.438 96 D N 3.362 123.822 120.400 0.099 0.000 2.341 96 D HA 0.227 4.868 4.640 0.002 0.000 0.245 96 D C 0.271 176.625 176.300 0.090 0.000 1.106 96 D CA -0.169 53.880 54.000 0.083 0.000 0.905 96 D CB 1.511 42.368 40.800 0.094 0.000 1.202 96 D HN 0.347 nan 8.370 nan 0.000 0.426 97 L N 2.207 123.482 121.223 0.087 0.000 2.416 97 L HA 0.273 4.614 4.340 0.002 0.000 0.188 97 L C -0.137 176.824 176.870 0.151 0.000 1.145 97 L CA 0.858 55.766 54.840 0.112 0.000 0.826 97 L CB -0.301 41.811 42.059 0.088 0.000 1.064 97 L HN 0.395 nan 8.230 nan 0.000 0.490 98 D N 1.547 122.050 120.400 0.172 0.000 2.401 98 D HA 0.089 4.730 4.640 0.002 0.000 0.254 98 D C 0.354 176.733 176.300 0.131 0.000 1.192 98 D CA 0.474 54.590 54.000 0.192 0.000 0.885 98 D CB 1.059 41.979 40.800 0.200 0.000 1.147 98 D HN 0.254 nan 8.370 nan 0.000 0.478 99 E N 0.047 120.327 120.200 0.133 0.000 3.799 99 E HA -0.217 4.134 4.350 0.002 0.000 0.320 99 E C 0.889 177.514 176.600 0.041 0.000 0.760 99 E CA 1.698 58.095 56.400 -0.005 0.000 1.153 99 E CB -1.369 28.193 29.700 -0.230 0.000 1.589 99 E HN 0.478 nan 8.360 nan 0.000 0.448 100 T N -1.167 113.434 114.554 0.078 0.000 3.053 100 T HA 0.244 4.595 4.350 0.002 0.000 0.236 100 T C 1.704 176.406 174.700 0.003 0.000 0.996 100 T CA 0.969 63.098 62.100 0.048 0.000 1.185 100 T CB 0.092 69.000 68.868 0.067 0.000 0.892 100 T HN 0.102 nan 8.240 nan 0.000 0.432 101 L N 1.167 122.422 121.223 0.054 0.000 2.470 101 L HA 0.383 4.724 4.340 0.002 0.000 0.219 101 L C 0.446 177.335 176.870 0.031 0.000 1.071 101 L CA -0.104 54.753 54.840 0.028 0.000 0.850 101 L CB 0.450 42.600 42.059 0.151 0.000 1.040 101 L HN 0.174 nan 8.230 nan 0.000 0.475 102 V N -3.998 116.010 119.914 0.155 0.000 3.159 102 V HA 0.548 4.669 4.120 0.002 0.000 0.308 102 V C -1.588 174.759 176.094 0.422 0.000 1.190 102 V CA -0.846 61.610 62.300 0.259 0.000 1.037 102 V CB 2.245 34.214 31.823 0.242 0.000 1.060 102 V HN 0.079 nan 8.190 nan 0.000 0.437 103 H N 0.870 120.177 119.070 0.394 0.000 2.547 103 H HA 0.831 5.388 4.556 0.002 0.000 0.342 103 H C -0.621 174.810 175.328 0.173 0.000 1.048 103 H CA 0.077 56.255 56.048 0.217 0.000 1.204 103 H CB 1.907 31.716 29.762 0.079 0.000 1.493 103 H HN 0.943 nan 8.280 nan 0.000 0.511 104 S N 2.788 118.256 115.700 -0.386 0.000 2.537 104 S HA 0.650 5.121 4.470 0.002 0.000 0.301 104 S C -0.926 173.354 174.600 -0.533 0.000 1.092 104 S CA -0.731 57.269 58.200 -0.335 0.000 1.048 104 S CB 1.521 64.624 63.200 -0.161 0.000 1.053 104 S HN 0.629 nan 8.310 nan 0.000 0.501 105 S N 0.521 116.025 115.700 -0.326 0.000 2.541 105 S HA 0.549 5.020 4.470 0.002 0.000 0.271 105 S C -0.367 174.163 174.600 -0.116 0.000 1.133 105 S CA -0.589 57.489 58.200 -0.203 0.000 0.876 105 S CB 0.429 63.579 63.200 -0.084 0.000 1.105 105 S HN 0.511 nan 8.310 nan 0.000 0.470 106 F N 2.167 122.137 119.950 0.034 0.000 2.456 106 F HA 0.276 4.804 4.527 0.002 0.000 0.298 106 F C 1.502 177.374 175.800 0.120 0.000 1.104 106 F CA 0.507 58.561 58.000 0.090 0.000 1.435 106 F CB 0.126 39.120 39.000 -0.011 0.000 1.078 106 F HN 0.418 nan 8.300 nan 0.000 0.546 107 K N 2.312 122.831 120.400 0.197 0.000 2.339 107 K HA 0.156 4.478 4.320 0.002 0.000 0.286 107 K C -2.560 173.944 176.600 -0.161 0.000 1.050 107 K CA -1.884 54.431 56.287 0.046 0.000 0.956 107 K CB 0.537 33.053 32.500 0.027 0.000 0.990 107 K HN -0.162 nan 8.250 nan 0.000 0.475 108 P HA -0.042 nan 4.420 nan 0.000 0.266 108 P C -1.252 175.660 177.300 -0.648 0.000 1.195 108 P CA -0.281 62.262 63.100 -0.928 0.000 0.768 108 P CB 0.772 32.163 31.700 -0.515 0.000 0.838 109 V N 3.266 122.707 119.914 -0.788 0.000 2.577 109 V HA 0.191 4.312 4.120 0.002 0.000 0.303 109 V C 1.186 177.204 176.094 -0.128 0.000 1.042 109 V CA -0.394 61.750 62.300 -0.260 0.000 0.872 109 V CB 1.631 33.415 31.823 -0.065 0.000 0.998 109 V HN 0.491 nan 8.190 nan 0.000 0.423 110 N N 3.973 122.632 118.700 -0.067 0.000 2.106 110 N HA -0.083 4.658 4.740 0.002 0.000 0.188 110 N C 0.988 176.519 175.510 0.034 0.000 1.029 110 N CA 1.513 54.556 53.050 -0.012 0.000 0.848 110 N CB 0.060 38.538 38.487 -0.015 0.000 1.007 110 N HN 0.682 nan 8.380 nan 0.000 0.423 111 N N 0.579 119.301 118.700 0.035 0.000 3.025 111 N HA 0.281 5.022 4.740 0.002 0.000 0.315 111 N C -1.423 174.120 175.510 0.054 0.000 1.511 111 N CA -0.289 52.789 53.050 0.046 0.000 1.097 111 N CB -0.010 38.498 38.487 0.036 0.000 1.395 111 N HN 0.283 nan 8.380 nan 0.000 0.511 112 A N 0.214 123.083 122.820 0.083 0.000 2.445 112 A HA 0.137 4.459 4.320 0.002 0.000 0.242 112 A C 1.004 178.585 177.584 -0.005 0.000 1.075 112 A CA -0.159 51.920 52.037 0.070 0.000 0.777 112 A CB 0.398 19.499 19.000 0.167 0.000 1.013 112 A HN 0.514 nan 8.150 nan 0.000 0.493 113 D N 0.282 120.599 120.400 -0.139 0.000 2.097 113 D HA 0.044 4.685 4.640 0.002 0.000 0.197 113 D C 0.093 176.248 176.300 -0.241 0.000 0.984 113 D CA 1.922 55.753 54.000 -0.282 0.000 0.826 113 D CB -0.083 40.401 40.800 -0.527 0.000 0.973 113 D HN 0.586 nan 8.370 nan 0.000 0.460 114 F N -1.210 118.780 119.950 0.068 0.000 2.711 114 F HA 0.571 5.099 4.527 0.002 0.000 0.313 114 F C -0.959 174.843 175.800 0.003 0.000 1.141 114 F CA -1.358 56.662 58.000 0.032 0.000 0.941 114 F CB 1.286 40.297 39.000 0.017 0.000 1.349 114 F HN -0.383 nan 8.300 nan 0.000 0.464 115 I N 3.112 123.802 120.570 0.199 0.000 2.499 115 I HA 0.410 4.581 4.170 0.002 0.000 0.288 115 I C -1.308 174.804 176.117 -0.008 0.000 1.048 115 I CA -0.735 60.550 61.300 -0.025 0.000 1.062 115 I CB 2.074 39.971 38.000 -0.171 0.000 1.238 115 I HN 0.386 nan 8.210 nan 0.000 0.426 116 I N 7.669 128.221 120.570 -0.030 0.000 2.382 116 I HA 0.346 4.517 4.170 0.002 0.000 0.286 116 I C -2.334 173.770 176.117 -0.023 0.000 1.002 116 I CA -2.470 58.830 61.300 0.001 0.000 1.135 116 I CB 1.548 39.590 38.000 0.071 0.000 1.288 116 I HN 0.207 nan 8.210 nan 0.000 0.448 117 P HA 0.204 nan 4.420 nan 0.000 0.276 117 P C -0.660 176.662 177.300 0.037 0.000 1.253 117 P CA -0.074 63.027 63.100 0.002 0.000 0.766 117 P CB 1.353 33.048 31.700 -0.008 0.000 0.845 118 V N 3.791 123.756 119.914 0.085 0.000 2.487 118 V HA 0.252 4.373 4.120 0.002 0.000 0.298 118 V C 0.445 176.622 176.094 0.138 0.000 1.028 118 V CA -0.801 61.570 62.300 0.118 0.000 0.860 118 V CB 1.729 33.651 31.823 0.165 0.000 0.991 118 V HN 0.542 nan 8.190 nan 0.000 0.427 119 E N 4.594 124.847 120.200 0.088 0.000 2.129 119 E HA 0.382 4.734 4.350 0.002 0.000 0.283 119 E C -1.124 175.539 176.600 0.105 0.000 1.080 119 E CA -0.430 56.014 56.400 0.073 0.000 0.867 119 E CB 0.657 30.375 29.700 0.030 0.000 1.056 119 E HN 0.598 nan 8.360 nan 0.000 0.404 120 I N 5.273 125.933 120.570 0.149 0.000 2.330 120 I HA 0.106 4.277 4.170 0.002 0.000 0.286 120 I C -0.519 175.645 176.117 0.078 0.000 1.025 120 I CA -0.307 61.064 61.300 0.119 0.000 1.197 120 I CB 1.259 39.328 38.000 0.115 0.000 1.358 120 I HN 0.616 nan 8.210 nan 0.000 0.467 121 D N 6.051 126.477 120.400 0.043 0.000 2.927 121 D HA -0.195 4.446 4.640 0.002 0.000 0.236 121 D C 1.226 177.537 176.300 0.018 0.000 1.163 121 D CA 1.255 55.270 54.000 0.025 0.000 0.801 121 D CB -0.581 40.231 40.800 0.020 0.000 0.975 121 D HN 1.123 nan 8.370 nan 0.000 0.413 122 G N -1.251 107.555 108.800 0.010 0.000 2.196 122 G HA2 -0.351 3.610 3.960 0.002 0.000 0.268 122 G HA3 -0.351 3.610 3.960 0.002 0.000 0.268 122 G C 0.437 175.322 174.900 -0.025 0.000 0.975 122 G CA 0.581 45.678 45.100 -0.005 0.000 0.648 122 G HN 0.660 nan 8.290 nan 0.000 0.538 123 V N 1.068 120.964 119.914 -0.030 0.000 2.417 123 V HA 0.560 4.681 4.120 0.002 0.000 0.291 123 V C 0.583 176.565 176.094 -0.186 0.000 1.024 123 V CA -0.895 61.328 62.300 -0.129 0.000 0.861 123 V CB 1.969 33.685 31.823 -0.177 0.000 0.985 123 V HN 0.219 nan 8.190 nan 0.000 0.436 124 V N 5.745 125.538 119.914 -0.201 0.000 2.427 124 V HA 0.290 4.411 4.120 0.002 0.000 0.268 124 V C 0.078 176.020 176.094 -0.252 0.000 1.046 124 V CA -0.173 62.047 62.300 -0.133 0.000 0.970 124 V CB -0.175 31.608 31.823 -0.066 0.000 1.001 124 V HN 0.779 nan 8.190 nan 0.000 0.476 125 H N 3.718 122.854 119.070 0.111 0.000 2.569 125 H HA 0.451 5.008 4.556 0.002 0.000 0.357 125 H C -0.529 174.899 175.328 0.167 0.000 1.153 125 H CA -0.852 55.299 56.048 0.172 0.000 1.193 125 H CB 2.024 31.939 29.762 0.254 0.000 1.602 125 H HN 0.521 nan 8.280 nan 0.000 0.523 126 Q N 1.881 121.830 119.800 0.249 0.000 2.279 126 Q HA 0.241 4.582 4.340 0.002 0.000 0.256 126 Q C -0.268 175.666 176.000 -0.111 0.000 0.937 126 Q CA -0.554 55.236 55.803 -0.023 0.000 0.933 126 Q CB 1.980 30.604 28.738 -0.191 0.000 1.189 126 Q HN 0.295 nan 8.270 nan 0.000 0.417 127 V N 4.460 124.223 119.914 -0.252 0.000 2.350 127 V HA 0.194 4.315 4.120 0.002 0.000 0.276 127 V C -0.690 175.230 176.094 -0.289 0.000 1.028 127 V CA -0.677 61.432 62.300 -0.319 0.000 0.860 127 V CB 0.014 31.638 31.823 -0.332 0.000 0.990 127 V HN 0.542 nan 8.190 nan 0.000 0.453 128 Y N 3.781 124.030 120.300 -0.084 0.000 2.404 128 Y HA 0.465 5.016 4.550 0.002 0.000 0.344 128 Y C 0.274 176.143 175.900 -0.051 0.000 0.995 128 Y CA -0.596 57.484 58.100 -0.033 0.000 1.201 128 Y CB 1.129 39.575 38.460 -0.023 0.000 1.151 128 Y HN 0.367 nan 8.280 nan 0.000 0.517 129 V N 6.105 126.065 119.914 0.076 0.000 2.370 129 V HA 0.337 4.458 4.120 0.002 0.000 0.283 129 V C -0.135 175.897 176.094 -0.103 0.000 1.023 129 V CA -0.918 61.392 62.300 0.016 0.000 0.857 129 V CB 1.273 33.150 31.823 0.091 0.000 0.985 129 V HN 0.615 nan 8.190 nan 0.000 0.443 130 L N 5.015 126.260 121.223 0.038 0.000 2.295 130 L HA 0.510 4.851 4.340 0.002 0.000 0.285 130 L C 0.287 177.251 176.870 0.156 0.000 1.035 130 L CA -0.583 54.331 54.840 0.124 0.000 0.806 130 L CB 1.575 43.828 42.059 0.324 0.000 1.214 130 L HN 0.544 nan 8.230 nan 0.000 0.426 131 K N 3.711 124.084 120.400 -0.044 0.000 2.312 131 K HA 0.222 4.543 4.320 0.002 0.000 0.287 131 K C -0.042 176.333 176.600 -0.376 0.000 1.062 131 K CA -0.451 55.757 56.287 -0.132 0.000 0.934 131 K CB 0.923 33.345 32.500 -0.130 0.000 1.027 131 K HN 0.426 nan 8.250 nan 0.000 0.478 132 R N 4.098 124.164 120.500 -0.723 0.000 2.585 132 R HA 0.020 4.361 4.340 0.002 0.000 0.275 132 R C -2.244 173.593 176.300 -0.771 0.000 1.018 132 R CA -1.081 54.144 56.100 -1.459 0.000 1.072 132 R CB 0.241 29.855 30.300 -1.144 0.000 0.953 132 R HN 0.280 nan 8.270 nan 0.000 0.419 133 P HA -0.058 nan 4.420 nan 0.000 0.267 133 P C -0.919 176.118 177.300 -0.438 0.000 1.200 133 P CA 0.529 63.309 63.100 -0.533 0.000 0.772 133 P CB 0.378 31.753 31.700 -0.542 0.000 0.855 134 H N -1.290 117.737 119.070 -0.072 0.000 3.415 134 H HA -0.140 4.417 4.556 0.002 0.000 0.213 134 H C 1.261 176.609 175.328 0.032 0.000 1.091 134 H CA 0.685 56.736 56.048 0.005 0.000 1.182 134 H CB -2.058 27.734 29.762 0.050 0.000 1.160 134 H HN 0.247 nan 8.280 nan 0.000 0.319 135 V N 0.907 120.850 119.914 0.047 0.000 2.490 135 V HA -0.191 3.930 4.120 0.002 0.000 0.250 135 V C 1.911 178.112 176.094 0.179 0.000 1.061 135 V CA 2.562 64.922 62.300 0.100 0.000 1.064 135 V CB 0.019 31.862 31.823 0.033 0.000 0.670 135 V HN 0.312 nan 8.190 nan 0.000 0.461 136 D N 0.273 120.785 120.400 0.187 0.000 2.097 136 D HA -0.199 4.442 4.640 0.002 0.000 0.197 136 D C 2.065 178.298 176.300 -0.111 0.000 0.984 136 D CA 1.862 56.006 54.000 0.240 0.000 0.826 136 D CB -0.284 40.773 40.800 0.428 0.000 0.973 136 D HN 0.863 nan 8.370 nan 0.000 0.460 137 E N 0.069 120.276 120.200 0.010 0.000 2.150 137 E HA -0.171 4.180 4.350 0.002 0.000 0.193 137 E C 2.067 178.604 176.600 -0.105 0.000 0.985 137 E CA 0.587 56.941 56.400 -0.075 0.000 0.814 137 E CB -0.635 29.097 29.700 0.053 0.000 0.752 137 E HN 0.243 nan 8.360 nan 0.000 0.466 138 F N 1.500 121.372 119.950 -0.130 0.000 2.113 138 F HA -0.028 4.500 4.527 0.002 0.000 0.297 138 F C 1.909 177.569 175.800 -0.233 0.000 1.103 138 F CA 1.460 59.384 58.000 -0.128 0.000 1.248 138 F CB -0.074 38.901 39.000 -0.043 0.000 0.999 138 F HN -0.024 nan 8.300 nan 0.000 0.475 139 L N -0.067 121.039 121.223 -0.196 0.000 2.093 139 L HA -0.206 4.135 4.340 0.002 0.000 0.208 139 L C 2.605 179.089 176.870 -0.643 0.000 1.085 139 L CA 1.544 56.157 54.840 -0.379 0.000 0.755 139 L CB -0.863 41.097 42.059 -0.165 0.000 0.904 139 L HN 0.296 nan 8.230 nan 0.000 0.435 140 Q N 0.383 119.546 119.800 -1.061 0.000 2.030 140 Q HA -0.302 4.039 4.340 0.002 0.000 0.204 140 Q C 2.341 177.953 176.000 -0.647 0.000 0.986 140 Q CA 2.022 57.075 55.803 -1.250 0.000 0.843 140 Q CB 0.001 27.845 28.738 -1.490 0.000 0.904 140 Q HN 0.175 nan 8.270 nan 0.000 0.420 141 R N -0.213 119.976 120.500 -0.517 0.000 2.090 141 R HA -0.012 4.329 4.340 0.002 0.000 0.228 141 R C 2.180 178.250 176.300 -0.383 0.000 1.110 141 R CA 1.591 57.461 56.100 -0.383 0.000 0.973 141 R CB -0.244 29.877 30.300 -0.298 0.000 0.869 141 R HN 0.354 nan 8.270 nan 0.000 0.440 142 M N -0.717 118.583 119.600 -0.499 0.000 2.279 142 M HA 0.048 4.529 4.480 0.002 0.000 0.264 142 M C 2.001 178.172 176.300 -0.215 0.000 1.062 142 M CA 1.583 56.648 55.300 -0.391 0.000 1.099 142 M CB -1.039 31.138 32.600 -0.704 0.000 1.394 142 M HN 0.369 nan 8.290 nan 0.000 0.426 143 G N -0.168 108.466 108.800 -0.276 0.000 2.464 143 G HA2 -0.142 3.819 3.960 0.002 0.000 0.217 143 G HA3 -0.142 3.819 3.960 0.002 0.000 0.217 143 G C 1.542 176.351 174.900 -0.151 0.000 1.138 143 G CA 0.254 45.245 45.100 -0.182 0.000 0.793 143 G HN 0.474 nan 8.290 nan 0.000 0.539 144 E N -0.027 120.053 120.200 -0.200 0.000 2.046 144 E HA 0.038 4.389 4.350 0.002 0.000 0.190 144 E C 2.443 178.892 176.600 -0.251 0.000 0.982 144 E CA 0.436 56.719 56.400 -0.195 0.000 0.800 144 E CB -0.149 29.428 29.700 -0.205 0.000 0.756 144 E HN 0.332 nan 8.360 nan 0.000 0.449 145 L N -0.193 120.814 121.223 -0.361 0.000 2.291 145 L HA -0.012 4.329 4.340 0.002 0.000 0.214 145 L C 0.138 176.475 176.870 -0.889 0.000 1.120 145 L CA 0.525 54.948 54.840 -0.696 0.000 0.799 145 L CB 0.092 41.560 42.059 -0.984 0.000 0.925 145 L HN 0.005 nan 8.230 nan 0.000 0.446 146 F N -2.191 117.657 119.950 -0.170 0.000 2.685 146 F HA 0.275 4.803 4.527 0.001 0.000 0.315 146 F C 0.141 175.871 175.800 -0.118 0.000 1.126 146 F CA -1.286 56.626 58.000 -0.146 0.000 0.950 146 F CB 1.124 40.013 39.000 -0.185 0.000 1.360 146 F HN -0.329 nan 8.300 nan 0.000 0.469 147 E N 1.499 121.785 120.200 0.144 0.000 1.941 147 E HA 0.311 4.662 4.350 0.002 0.000 0.275 147 E C -1.243 175.390 176.600 0.056 0.000 1.113 147 E CA -0.195 56.242 56.400 0.062 0.000 0.878 147 E CB 0.386 30.102 29.700 0.026 0.000 1.070 147 E HN 0.570 nan 8.360 nan 0.000 0.399 148 C N 3.888 123.222 119.300 0.057 0.000 2.527 148 C HA 0.424 4.885 4.460 0.002 0.000 0.396 148 C C 0.052 175.127 174.990 0.142 0.000 1.289 148 C CA -0.660 58.403 59.018 0.075 0.000 2.047 148 C CB 0.265 28.044 27.740 0.064 0.000 2.568 148 C HN 0.464 nan 8.230 nan 0.000 0.573 149 V N 4.783 124.766 119.914 0.115 0.000 2.577 149 V HA 0.339 4.460 4.120 0.002 0.000 0.303 149 V C -0.393 175.671 176.094 -0.049 0.000 1.042 149 V CA -0.515 61.800 62.300 0.026 0.000 0.872 149 V CB 1.692 33.479 31.823 -0.060 0.000 0.998 149 V HN 0.679 nan 8.190 nan 0.000 0.423 150 L N 5.395 126.438 121.223 -0.299 0.000 2.313 150 L HA 0.525 4.866 4.340 0.002 0.000 0.282 150 L C -1.052 175.655 176.870 -0.272 0.000 1.092 150 L CA 0.427 54.965 54.840 -0.504 0.000 0.831 150 L CB 0.474 41.943 42.059 -0.984 0.000 1.159 150 L HN 0.551 nan 8.230 nan 0.000 0.442 151 F N 4.629 124.422 119.950 -0.262 0.000 2.646 151 F HA 0.430 4.958 4.527 0.001 0.000 0.364 151 F C -0.230 175.502 175.800 -0.113 0.000 1.137 151 F CA -0.575 57.311 58.000 -0.189 0.000 1.085 151 F CB 1.216 40.156 39.000 -0.099 0.000 1.331 151 F HN 0.493 nan 8.300 nan 0.000 0.472 152 T N 2.879 117.550 114.554 0.195 0.000 2.885 152 T HA 0.666 5.017 4.350 0.002 0.000 0.285 152 T C 0.725 175.507 174.700 0.137 0.000 1.019 152 T CA 0.093 62.267 62.100 0.125 0.000 1.010 152 T CB 1.650 70.590 68.868 0.120 0.000 1.022 152 T HN 0.589 nan 8.240 nan 0.000 0.466 153 A N 2.865 125.724 122.820 0.065 0.000 2.208 153 A HA 0.309 4.630 4.320 0.002 0.000 0.209 153 A C 1.386 178.931 177.584 -0.065 0.000 1.161 153 A CA 0.506 52.513 52.037 -0.050 0.000 0.782 153 A CB -0.545 18.428 19.000 -0.045 0.000 0.816 153 A HN 0.903 nan 8.150 nan 0.000 0.477 154 S N -0.837 114.927 115.700 0.106 0.000 2.652 154 S HA 0.665 5.136 4.470 0.002 0.000 0.267 154 S C -0.124 174.583 174.600 0.180 0.000 1.201 154 S CA -0.621 57.678 58.200 0.165 0.000 0.996 154 S CB 0.361 63.782 63.200 0.367 0.000 1.054 154 S HN 0.222 nan 8.310 nan 0.000 0.561 155 L N 0.731 122.051 121.223 0.162 0.000 2.334 155 L HA 0.559 4.900 4.340 0.002 0.000 0.275 155 L C 1.594 178.390 176.870 -0.124 0.000 1.036 155 L CA -0.572 54.288 54.840 0.034 0.000 0.807 155 L CB 1.131 43.203 42.059 0.020 0.000 1.231 155 L HN 0.951 nan 8.230 nan 0.000 0.438 156 A N 2.431 124.934 122.820 -0.529 0.000 1.986 156 A HA -0.205 4.116 4.320 0.002 0.000 0.220 156 A C 2.063 179.364 177.584 -0.470 0.000 1.171 156 A CA 2.018 53.412 52.037 -1.071 0.000 0.640 156 A CB -0.564 17.631 19.000 -1.342 0.000 0.811 156 A HN 0.898 nan 8.150 nan 0.000 0.451 157 K N -1.745 118.515 120.400 -0.233 0.000 2.211 157 K HA -0.160 4.161 4.320 0.002 0.000 0.203 157 K C 1.931 178.520 176.600 -0.019 0.000 1.050 157 K CA 1.585 57.808 56.287 -0.107 0.000 0.945 157 K CB -0.433 32.042 32.500 -0.043 0.000 0.732 157 K HN 0.583 nan 8.250 nan 0.000 0.451 158 Y N 1.278 121.523 120.300 -0.092 0.000 2.301 158 Y HA 0.259 4.811 4.550 0.002 0.000 0.295 158 Y C 2.372 178.254 175.900 -0.030 0.000 1.126 158 Y CA 0.743 58.813 58.100 -0.050 0.000 1.154 158 Y CB -0.347 38.094 38.460 -0.031 0.000 1.075 158 Y HN 0.042 nan 8.280 nan 0.000 0.534 159 A N 0.411 122.954 122.820 -0.463 0.000 1.929 159 A HA -0.102 4.219 4.320 0.002 0.000 0.216 159 A C 1.927 179.411 177.584 -0.167 0.000 1.176 159 A CA 1.641 53.427 52.037 -0.418 0.000 0.628 159 A CB -0.847 18.162 19.000 0.014 0.000 0.816 159 A HN 0.541 nan 8.150 nan 0.000 0.444 160 D N -0.084 120.230 120.400 -0.143 0.000 2.087 160 D HA -0.111 4.530 4.640 0.002 0.000 0.192 160 D C -0.396 175.843 176.300 -0.102 0.000 0.993 160 D CA 1.824 55.786 54.000 -0.064 0.000 0.828 160 D CB -1.428 39.298 40.800 -0.123 0.000 0.968 160 D HN 0.243 nan 8.370 nan 0.000 0.448 161 P HA -0.104 nan 4.420 nan 0.000 0.216 161 P C 1.822 178.997 177.300 -0.209 0.000 1.150 161 P CA 0.701 63.711 63.100 -0.149 0.000 0.843 161 P CB 0.088 31.715 31.700 -0.120 0.000 0.787 162 V N 0.292 120.071 119.914 -0.225 0.000 2.261 162 V HA -0.261 3.860 4.120 0.002 0.000 0.246 162 V C 2.512 178.521 176.094 -0.141 0.000 1.047 162 V CA 2.337 64.515 62.300 -0.204 0.000 1.015 162 V CB -1.744 29.941 31.823 -0.229 0.000 0.642 162 V HN 0.103 nan 8.190 nan 0.000 0.446 163 A N -0.121 122.668 122.820 -0.052 0.000 1.917 163 A HA -0.301 4.020 4.320 0.002 0.000 0.219 163 A C 1.960 179.576 177.584 0.053 0.000 1.182 163 A CA 2.251 54.343 52.037 0.093 0.000 0.633 163 A CB -0.729 18.322 19.000 0.084 0.000 0.819 163 A HN 0.566 nan 8.150 nan 0.000 0.448 164 D N -0.144 120.225 120.400 -0.051 0.000 2.117 164 D HA -0.110 4.531 4.640 0.002 0.000 0.197 164 D C 1.895 178.099 176.300 -0.161 0.000 0.987 164 D CA 1.131 55.081 54.000 -0.083 0.000 0.829 164 D CB -0.269 40.468 40.800 -0.104 0.000 0.961 164 D HN 0.482 nan 8.370 nan 0.000 0.460 165 L N -0.293 120.747 121.223 -0.305 0.000 2.209 165 L HA -0.049 4.292 4.340 0.002 0.000 0.207 165 L C 2.239 178.916 176.870 -0.322 0.000 1.094 165 L CA 0.158 54.714 54.840 -0.473 0.000 0.790 165 L CB -0.087 41.361 42.059 -1.017 0.000 0.932 165 L HN 0.042 nan 8.230 nan 0.000 0.447 166 L N -0.081 121.049 121.223 -0.155 0.000 2.044 166 L HA -0.072 4.269 4.340 0.002 0.000 0.205 166 L C 0.941 177.879 176.870 0.114 0.000 1.075 166 L CA 1.511 56.438 54.840 0.145 0.000 0.747 166 L CB -0.267 41.976 42.059 0.307 0.000 0.903 166 L HN 0.094 nan 8.230 nan 0.000 0.435 167 D N -0.214 120.238 120.400 0.088 0.000 2.508 167 D HA 0.015 4.656 4.640 0.002 0.000 0.224 167 D C 0.869 177.088 176.300 -0.135 0.000 1.171 167 D CA 0.173 54.196 54.000 0.037 0.000 1.006 167 D CB 0.281 41.121 40.800 0.066 0.000 1.073 167 D HN 0.063 nan 8.370 nan 0.000 0.513 168 K N 1.889 122.008 120.400 -0.468 0.000 2.432 168 K HA -0.015 4.306 4.320 0.002 0.000 0.196 168 K C 0.791 176.895 176.600 -0.828 0.000 1.038 168 K CA 0.404 56.158 56.287 -0.888 0.000 0.986 168 K CB 0.492 32.100 32.500 -1.488 0.000 0.782 168 K HN 0.618 nan 8.250 nan 0.000 0.485 169 W N 0.072 121.317 121.300 -0.092 0.000 2.870 169 W HA 0.183 4.844 4.660 0.002 0.000 0.358 169 W C 0.646 177.105 176.519 -0.099 0.000 1.043 169 W CA 0.152 57.441 57.345 -0.094 0.000 1.692 169 W CB 0.368 29.761 29.460 -0.113 0.000 1.100 169 W HN 0.212 nan 8.180 nan 0.000 0.557 170 G N 1.315 110.164 108.800 0.083 0.000 2.160 170 G HA2 -0.301 3.660 3.960 0.002 0.000 0.244 170 G HA3 -0.301 3.660 3.960 0.002 0.000 0.244 170 G C 1.192 176.103 174.900 0.017 0.000 1.022 170 G CA 0.508 45.632 45.100 0.040 0.000 0.741 170 G HN 0.277 nan 8.290 nan 0.000 0.508 171 A N -0.529 122.266 122.820 -0.042 0.000 1.908 171 A HA 0.328 4.649 4.320 0.002 0.000 0.218 171 A C 0.975 178.474 177.584 -0.142 0.000 1.181 171 A CA 1.252 53.182 52.037 -0.177 0.000 0.627 171 A CB -0.253 18.524 19.000 -0.371 0.000 0.818 171 A HN 0.756 nan 8.150 nan 0.000 0.445 172 F N -0.169 119.804 119.950 0.037 0.000 2.438 172 F HA 0.425 4.953 4.527 0.002 0.000 0.360 172 F C 1.301 177.095 175.800 -0.011 0.000 1.118 172 F CA -0.417 57.584 58.000 0.002 0.000 1.164 172 F CB 0.835 39.835 39.000 0.000 0.000 1.131 172 F HN -0.012 nan 8.300 nan 0.000 0.527 173 R N 1.897 122.494 120.500 0.162 0.000 2.240 173 R HA 0.383 4.724 4.340 0.002 0.000 0.203 173 R C 0.110 176.435 176.300 0.041 0.000 1.011 173 R CA 0.392 56.535 56.100 0.073 0.000 1.007 173 R CB 0.103 30.425 30.300 0.037 0.000 0.911 173 R HN 0.666 nan 8.270 nan 0.000 0.468 174 A N -0.563 122.272 122.820 0.025 0.000 2.610 174 A HA 0.735 5.056 4.320 0.002 0.000 0.291 174 A C -1.307 176.184 177.584 -0.155 0.000 1.086 174 A CA -0.816 51.185 52.037 -0.058 0.000 0.677 174 A CB 1.364 20.308 19.000 -0.093 0.000 1.278 174 A HN 0.135 nan 8.150 nan 0.000 0.414 175 R N -0.066 120.287 120.500 -0.244 0.000 2.561 175 R HA 0.732 5.073 4.340 0.002 0.000 0.297 175 R C -1.626 174.196 176.300 -0.797 0.000 0.969 175 R CA -0.433 55.358 56.100 -0.515 0.000 0.879 175 R CB 1.984 32.041 30.300 -0.405 0.000 1.178 175 R HN 0.586 nan 8.270 nan 0.000 0.445 176 L N 3.707 124.328 121.223 -1.003 0.000 2.410 176 L HA 0.597 4.938 4.340 0.002 0.000 0.270 176 L C -0.993 175.413 176.870 -0.773 0.000 0.983 176 L CA -0.632 53.670 54.840 -0.896 0.000 0.822 176 L CB 1.225 42.695 42.059 -0.982 0.000 1.285 176 L HN 0.462 nan 8.230 nan 0.000 0.409 177 F N -0.006 119.961 119.950 0.028 0.000 2.732 177 F HA 0.516 5.045 4.527 0.002 0.000 0.394 177 F C 1.533 177.400 175.800 0.111 0.000 1.194 177 F CA -0.930 57.113 58.000 0.071 0.000 1.127 177 F CB 0.420 39.426 39.000 0.011 0.000 1.470 177 F HN 0.354 nan 8.300 nan 0.000 0.505 178 R N 0.292 120.935 120.500 0.239 0.000 2.103 178 R HA -0.208 4.133 4.340 0.002 0.000 0.242 178 R C 1.442 177.809 176.300 0.112 0.000 1.142 178 R CA 2.418 58.534 56.100 0.025 0.000 0.960 178 R CB -0.279 29.918 30.300 -0.171 0.000 0.858 178 R HN 0.722 nan 8.270 nan 0.000 0.439 179 E N -0.131 120.161 120.200 0.153 0.000 2.331 179 E HA -0.102 4.249 4.350 0.002 0.000 0.199 179 E C 1.579 178.297 176.600 0.197 0.000 1.008 179 E CA 1.372 57.869 56.400 0.163 0.000 0.843 179 E CB -0.012 29.768 29.700 0.133 0.000 0.761 179 E HN 0.200 nan 8.360 nan 0.000 0.507 180 S N -0.435 115.407 115.700 0.237 0.000 2.524 180 S HA 0.091 4.562 4.470 0.002 0.000 0.216 180 S C 0.732 175.610 174.600 0.462 0.000 0.987 180 S CA -0.318 58.041 58.200 0.264 0.000 0.909 180 S CB 0.045 63.286 63.200 0.068 0.000 0.781 180 S HN 0.282 nan 8.310 nan 0.000 0.521 181 C N 1.332 120.888 119.300 0.426 0.000 2.480 181 C HA 0.532 4.994 4.460 0.002 0.000 0.358 181 C C 0.658 175.870 174.990 0.370 0.000 1.309 181 C CA -0.607 58.629 59.018 0.364 0.000 2.465 181 C CB 0.579 28.513 27.740 0.324 0.000 2.379 181 C HN 0.181 nan 8.230 nan 0.000 0.642 182 V N 1.683 121.796 119.914 0.331 0.000 2.409 182 V HA 0.279 4.400 4.120 0.002 0.000 0.291 182 V C -0.513 175.762 176.094 0.302 0.000 1.020 182 V CA -0.285 62.207 62.300 0.319 0.000 0.848 182 V CB 1.154 33.153 31.823 0.294 0.000 0.990 182 V HN 0.674 nan 8.190 nan 0.000 0.430 183 F N 6.048 126.071 119.950 0.121 0.000 2.438 183 F HA 0.348 4.876 4.527 0.002 0.000 0.360 183 F C 0.185 175.998 175.800 0.022 0.000 1.118 183 F CA 0.093 58.035 58.000 -0.096 0.000 1.164 183 F CB -0.016 38.848 39.000 -0.226 0.000 1.131 183 F HN 0.558 nan 8.300 nan 0.000 0.527 184 H N 6.547 125.294 119.070 -0.538 0.000 2.727 184 H HA 0.334 4.892 4.556 0.002 0.000 0.330 184 H C 0.062 175.072 175.328 -0.531 0.000 0.986 184 H CA -0.659 55.178 56.048 -0.352 0.000 1.251 184 H CB 0.565 30.228 29.762 -0.165 0.000 1.493 184 H HN 0.806 nan 8.280 nan 0.000 0.515 185 R N 3.294 123.312 120.500 -0.804 0.000 3.333 185 R HA -0.219 4.122 4.340 0.002 0.000 0.256 185 R C 0.913 176.852 176.300 -0.601 0.000 1.010 185 R CA 0.860 56.570 56.100 -0.651 0.000 0.680 185 R CB -1.876 28.006 30.300 -0.696 0.000 1.102 185 R HN 1.102 nan 8.270 nan 0.000 0.440 186 G N -1.019 107.251 108.800 -0.883 0.000 2.205 186 G HA2 -0.363 3.598 3.960 0.002 0.000 0.261 186 G HA3 -0.363 3.598 3.960 0.002 0.000 0.261 186 G C -0.008 174.465 174.900 -0.711 0.000 0.980 186 G CA 0.564 45.276 45.100 -0.646 0.000 0.632 186 G HN 0.551 nan 8.290 nan 0.000 0.533 187 N N -0.931 117.219 118.700 -0.916 0.000 2.269 187 N HA 0.597 5.338 4.740 0.002 0.000 0.304 187 N C -1.088 174.158 175.510 -0.441 0.000 1.072 187 N CA -0.764 52.016 53.050 -0.451 0.000 0.802 187 N CB 1.084 39.413 38.487 -0.262 0.000 1.348 187 N HN 0.105 nan 8.380 nan 0.000 0.484 188 Y N 0.993 121.321 120.300 0.045 0.000 2.436 188 Y HA 0.259 4.810 4.550 0.002 0.000 0.343 188 Y C -0.013 175.855 175.900 -0.054 0.000 1.008 188 Y CA -0.408 57.756 58.100 0.107 0.000 1.241 188 Y CB 0.556 39.120 38.460 0.172 0.000 1.153 188 Y HN 0.125 nan 8.280 nan 0.000 0.521 189 V N 5.348 125.289 119.914 0.045 0.000 2.435 189 V HA 0.290 4.411 4.120 0.002 0.000 0.290 189 V C -0.280 175.741 176.094 -0.121 0.000 1.030 189 V CA -1.511 60.714 62.300 -0.125 0.000 0.881 189 V CB 1.437 33.055 31.823 -0.341 0.000 0.983 189 V HN 0.508 nan 8.190 nan 0.000 0.445 190 K N 3.137 123.381 120.400 -0.261 0.000 2.292 190 K HA 0.228 4.549 4.320 0.002 0.000 0.290 190 K C -0.487 176.086 176.600 -0.046 0.000 1.083 190 K CA -0.234 55.726 56.287 -0.544 0.000 0.918 190 K CB 0.721 32.742 32.500 -0.800 0.000 1.089 190 K HN 0.729 nan 8.250 nan 0.000 0.473 191 D N 4.514 125.026 120.400 0.187 0.000 2.456 191 D HA 0.090 4.731 4.640 0.002 0.000 0.219 191 D C 0.943 177.426 176.300 0.305 0.000 1.126 191 D CA -0.392 53.838 54.000 0.384 0.000 0.890 191 D CB 0.452 41.524 40.800 0.453 0.000 1.025 191 D HN 0.364 nan 8.370 nan 0.000 0.511 192 L N 2.121 123.359 121.223 0.025 0.000 2.265 192 L HA -0.102 4.239 4.340 0.002 0.000 0.215 192 L C 1.908 178.741 176.870 -0.061 0.000 1.117 192 L CA 0.549 55.292 54.840 -0.162 0.000 0.782 192 L CB -0.314 41.406 42.059 -0.565 0.000 0.914 192 L HN 0.343 nan 8.230 nan 0.000 0.441 193 S N -0.545 115.198 115.700 0.073 0.000 2.507 193 S HA -0.025 4.446 4.470 0.002 0.000 0.235 193 S C 1.860 176.612 174.600 0.253 0.000 0.988 193 S CA 0.643 58.961 58.200 0.197 0.000 0.944 193 S CB -0.128 63.245 63.200 0.287 0.000 0.762 193 S HN 0.361 nan 8.310 nan 0.000 0.526 194 R N 0.367 121.018 120.500 0.251 0.000 2.300 194 R HA 0.234 4.575 4.340 0.002 0.000 0.199 194 R C 1.350 177.835 176.300 0.308 0.000 0.920 194 R CA 0.004 56.281 56.100 0.293 0.000 1.046 194 R CB -0.425 30.015 30.300 0.234 0.000 0.984 194 R HN 0.310 nan 8.270 nan 0.000 0.493 195 L N 0.116 121.437 121.223 0.163 0.000 2.017 195 L HA -0.021 4.321 4.340 0.002 0.000 0.208 195 L C 1.298 178.125 176.870 -0.072 0.000 1.073 195 L CA 2.263 57.123 54.840 0.032 0.000 0.745 195 L CB -0.945 41.102 42.059 -0.019 0.000 0.894 195 L HN 0.496 nan 8.230 nan 0.000 0.432 196 G N -0.646 107.946 108.800 -0.348 0.000 2.167 196 G HA2 -0.181 3.780 3.960 0.002 0.000 0.194 196 G HA3 -0.181 3.780 3.960 0.002 0.000 0.194 196 G C 0.141 174.782 174.900 -0.433 0.000 1.027 196 G CA -0.257 44.331 45.100 -0.853 0.000 0.717 196 G HN 0.209 nan 8.290 nan 0.000 0.501 197 R N 0.089 120.423 120.500 -0.275 0.000 2.725 197 R HA 0.414 4.755 4.340 0.002 0.000 0.277 197 R C -1.146 175.084 176.300 -0.116 0.000 0.987 197 R CA -0.997 55.006 56.100 -0.163 0.000 0.901 197 R CB 1.416 31.651 30.300 -0.109 0.000 1.207 197 R HN 0.260 nan 8.270 nan 0.000 0.463 198 D N 2.580 122.931 120.400 -0.082 0.000 2.383 198 D HA 0.022 4.663 4.640 0.002 0.000 0.252 198 D C 1.040 177.322 176.300 -0.031 0.000 1.166 198 D CA -0.004 53.972 54.000 -0.040 0.000 0.879 198 D CB 1.012 41.794 40.800 -0.030 0.000 1.164 198 D HN 0.445 nan 8.370 nan 0.000 0.462 199 L N 3.632 124.867 121.223 0.019 0.000 2.549 199 L HA -0.087 4.254 4.340 0.002 0.000 0.230 199 L C 2.094 178.904 176.870 -0.100 0.000 1.162 199 L CA 0.586 55.441 54.840 0.026 0.000 0.834 199 L CB -0.135 42.035 42.059 0.185 0.000 0.947 199 L HN 0.256 nan 8.230 nan 0.000 0.452 200 R N -0.075 120.377 120.500 -0.081 0.000 2.275 200 R HA 0.043 4.384 4.340 0.002 0.000 0.199 200 R C 0.821 176.991 176.300 -0.218 0.000 0.989 200 R CA 0.549 56.517 56.100 -0.220 0.000 1.016 200 R CB 0.126 30.410 30.300 -0.026 0.000 0.918 200 R HN 0.235 nan 8.270 nan 0.000 0.473 201 R N -0.048 120.368 120.500 -0.139 0.000 2.776 201 R HA 0.286 4.627 4.340 0.002 0.000 0.391 201 R C -1.173 175.075 176.300 -0.086 0.000 1.116 201 R CA -0.152 55.892 56.100 -0.094 0.000 1.056 201 R CB 1.409 31.679 30.300 -0.050 0.000 1.369 201 R HN -0.112 nan 8.270 nan 0.000 0.590 202 V N 1.657 121.493 119.914 -0.131 0.000 2.656 202 V HA 0.511 4.633 4.120 0.002 0.000 0.307 202 V C -0.438 175.577 176.094 -0.131 0.000 1.051 202 V CA -0.750 61.484 62.300 -0.111 0.000 0.893 202 V CB 2.635 34.401 31.823 -0.096 0.000 0.999 202 V HN 0.227 nan 8.190 nan 0.000 0.426 203 L N 4.567 125.718 121.223 -0.121 0.000 2.354 203 L HA 0.694 5.035 4.340 0.002 0.000 0.264 203 L C -0.906 175.919 176.870 -0.076 0.000 1.008 203 L CA -0.694 54.081 54.840 -0.108 0.000 0.819 203 L CB 2.542 44.525 42.059 -0.127 0.000 1.339 203 L HN 0.591 nan 8.230 nan 0.000 0.420 204 I N 2.470 123.008 120.570 -0.053 0.000 2.447 204 I HA 0.387 4.558 4.170 0.002 0.000 0.287 204 I C -1.474 174.649 176.117 0.010 0.000 1.023 204 I CA -0.719 60.569 61.300 -0.020 0.000 1.083 204 I CB 1.825 39.821 38.000 -0.007 0.000 1.245 204 I HN 0.457 nan 8.210 nan 0.000 0.434 205 L N 8.698 129.972 121.223 0.085 0.000 2.257 205 L HA 0.880 5.221 4.340 0.002 0.000 0.290 205 L C -0.609 176.347 176.870 0.144 0.000 1.044 205 L CA 0.256 55.190 54.840 0.157 0.000 0.810 205 L CB 0.905 43.115 42.059 0.252 0.000 1.193 205 L HN 0.728 nan 8.230 nan 0.000 0.425 206 A N 3.959 126.881 122.820 0.170 0.000 2.587 206 A HA 0.457 4.778 4.320 0.002 0.000 0.293 206 A C 0.029 177.735 177.584 0.203 0.000 1.087 206 A CA -0.419 51.742 52.037 0.206 0.000 0.692 206 A CB 1.113 20.308 19.000 0.324 0.000 1.291 206 A HN 0.742 nan 8.150 nan 0.000 0.407 207 N N -0.308 118.475 118.700 0.138 0.000 2.325 207 N HA 0.010 4.751 4.740 0.002 0.000 0.182 207 N C 0.075 175.633 175.510 0.080 0.000 1.088 207 N CA 0.868 53.979 53.050 0.102 0.000 0.879 207 N CB 0.567 39.085 38.487 0.052 0.000 0.983 207 N HN 0.725 nan 8.380 nan 0.000 0.471 208 S N -0.092 115.637 115.700 0.048 0.000 2.647 208 S HA 0.472 4.943 4.470 0.002 0.000 0.300 208 S C -2.377 172.067 174.600 -0.259 0.000 1.129 208 S CA -1.115 57.057 58.200 -0.046 0.000 1.029 208 S CB 2.616 65.796 63.200 -0.033 0.000 1.007 208 S HN -0.288 nan 8.310 nan 0.000 0.484 209 P HA -0.140 nan 4.420 nan 0.000 0.217 209 P C 1.524 178.325 177.300 -0.832 0.000 1.148 209 P CA 1.857 64.464 63.100 -0.821 0.000 0.834 209 P CB -0.015 31.512 31.700 -0.288 0.000 0.783 210 A N -0.192 122.368 122.820 -0.433 0.000 2.015 210 A HA -0.152 4.169 4.320 0.002 0.000 0.219 210 A C 2.274 179.659 177.584 -0.332 0.000 1.163 210 A CA 1.890 53.736 52.037 -0.318 0.000 0.646 210 A CB -1.421 17.464 19.000 -0.192 0.000 0.806 210 A HN 0.352 nan 8.150 nan 0.000 0.448 211 S N -0.736 114.769 115.700 -0.326 0.000 2.481 211 S HA -0.101 4.370 4.470 0.002 0.000 0.231 211 S C 0.932 175.447 174.600 -0.141 0.000 0.996 211 S CA 0.911 58.994 58.200 -0.196 0.000 0.942 211 S CB -0.642 62.504 63.200 -0.090 0.000 0.768 211 S HN 0.944 nan 8.310 nan 0.000 0.520 212 Y N 0.240 120.494 120.300 -0.077 0.000 2.669 212 Y HA 0.658 5.209 4.550 0.002 0.000 0.302 212 Y C 1.108 176.979 175.900 -0.047 0.000 1.000 212 Y CA -1.034 57.050 58.100 -0.025 0.000 1.222 212 Y CB -1.002 37.488 38.460 0.050 0.000 1.209 212 Y HN 0.042 nan 8.280 nan 0.000 0.571 213 V N -2.836 116.946 119.914 -0.220 0.000 2.392 213 V HA -0.243 3.878 4.120 0.002 0.000 0.249 213 V C 1.519 177.595 176.094 -0.031 0.000 1.059 213 V CA 1.599 63.781 62.300 -0.198 0.000 1.051 213 V CB -0.876 30.749 31.823 -0.330 0.000 0.658 213 V HN 0.345 nan 8.190 nan 0.000 0.455 214 F N 1.043 120.966 119.950 -0.045 0.000 2.661 214 F HA 0.226 4.755 4.527 0.002 0.000 0.298 214 F C 1.195 176.696 175.800 -0.499 0.000 1.137 214 F CA 0.318 58.157 58.000 -0.268 0.000 1.454 214 F CB -1.019 37.786 39.000 -0.326 0.000 1.103 214 F HN 0.421 nan 8.300 nan 0.000 0.577 215 H N -1.497 117.743 119.070 0.283 0.000 2.825 215 H HA 0.195 4.752 4.556 0.001 0.000 0.226 215 H C -1.848 173.605 175.328 0.208 0.000 1.414 215 H CA -1.160 55.028 56.048 0.233 0.000 1.198 215 H CB 0.288 30.179 29.762 0.214 0.000 2.013 215 H HN -0.160 nan 8.280 nan 0.000 0.530 216 P HA -0.116 nan 4.420 nan 0.000 0.221 216 P C 0.636 178.016 177.300 0.133 0.000 1.150 216 P CA 1.095 64.350 63.100 0.259 0.000 0.800 216 P CB 0.616 32.452 31.700 0.226 0.000 0.787 217 D N -0.423 120.083 120.400 0.177 0.000 2.347 217 D HA -0.031 4.610 4.640 0.002 0.000 0.215 217 D C 0.953 177.416 176.300 0.271 0.000 0.976 217 D CA 0.632 54.759 54.000 0.212 0.000 0.884 217 D CB -0.583 40.336 40.800 0.198 0.000 0.915 217 D HN 0.274 nan 8.370 nan 0.000 0.526 218 N N -0.008 118.822 118.700 0.216 0.000 2.322 218 N HA 0.129 4.870 4.740 0.002 0.000 0.194 218 N C 0.002 175.471 175.510 -0.068 0.000 1.126 218 N CA -0.105 52.989 53.050 0.072 0.000 0.845 218 N CB 0.655 39.197 38.487 0.091 0.000 0.976 218 N HN -0.001 nan 8.380 nan 0.000 0.475 219 A N 0.369 123.088 122.820 -0.168 0.000 2.301 219 A HA 0.540 4.861 4.320 0.002 0.000 0.312 219 A C -0.391 177.078 177.584 -0.192 0.000 1.182 219 A CA -0.482 51.312 52.037 -0.405 0.000 0.826 219 A CB 0.819 19.125 19.000 -1.158 0.000 1.134 219 A HN 0.006 nan 8.150 nan 0.000 0.501 220 V N 5.579 125.433 119.914 -0.101 0.000 2.294 220 V HA 0.305 4.426 4.120 0.002 0.000 0.272 220 V C -2.062 174.051 176.094 0.031 0.000 1.027 220 V CA -1.431 60.883 62.300 0.023 0.000 0.823 220 V CB 0.929 32.809 31.823 0.094 0.000 1.030 220 V HN 0.848 nan 8.190 nan 0.000 0.457 221 P HA 0.200 nan 4.420 nan 0.000 0.269 221 P C -0.677 176.681 177.300 0.098 0.000 1.215 221 P CA 0.171 63.336 63.100 0.109 0.000 0.780 221 P CB 2.033 33.803 31.700 0.116 0.000 0.898 222 V N 1.575 121.555 119.914 0.111 0.000 2.841 222 V HA 0.579 4.701 4.120 0.002 0.000 0.310 222 V C -0.392 175.748 176.094 0.077 0.000 1.090 222 V CA -1.028 61.318 62.300 0.078 0.000 0.930 222 V CB 1.987 33.847 31.823 0.061 0.000 1.014 222 V HN 0.809 nan 8.190 nan 0.000 0.425 223 A N 4.302 127.164 122.820 0.071 0.000 2.531 223 A HA 0.462 4.783 4.320 0.002 0.000 0.236 223 A C 0.638 178.266 177.584 0.072 0.000 1.062 223 A CA 0.381 52.467 52.037 0.081 0.000 0.760 223 A CB -0.075 18.982 19.000 0.096 0.000 0.995 223 A HN 1.136 nan 8.150 nan 0.000 0.501 224 S N 1.218 116.944 115.700 0.044 0.000 2.525 224 S HA 0.153 4.624 4.470 0.002 0.000 0.285 224 S C -0.462 174.039 174.600 -0.165 0.000 1.283 224 S CA 0.301 58.446 58.200 -0.091 0.000 1.072 224 S CB 0.008 63.157 63.200 -0.085 0.000 0.867 224 S HN 0.653 nan 8.310 nan 0.000 0.492 225 W N 3.646 124.661 121.300 -0.475 0.000 2.606 225 W HA 0.618 5.279 4.660 0.002 0.000 0.332 225 W C -0.664 175.393 176.519 -0.769 0.000 1.052 225 W CA -0.936 56.172 57.345 -0.395 0.000 1.223 225 W CB 0.618 29.973 29.460 -0.174 0.000 1.383 225 W HN 0.646 nan 8.180 nan 0.000 0.524 226 F N 1.297 120.646 119.950 -1.003 0.000 2.463 226 F HA 0.149 4.677 4.527 0.002 0.000 0.271 226 F C 1.264 176.202 175.800 -1.437 0.000 0.888 226 F CA 0.455 57.776 58.000 -1.131 0.000 1.149 226 F CB 0.179 38.675 39.000 -0.841 0.000 1.071 226 F HN 0.275 nan 8.300 nan 0.000 0.802 227 D N -2.708 116.868 120.400 -1.373 0.000 2.656 227 D HA 0.028 4.669 4.640 0.002 0.000 0.384 227 D C -0.495 175.574 176.300 -0.385 0.000 1.347 227 D CA -0.178 53.300 54.000 -0.869 0.000 0.970 227 D CB -1.638 38.976 40.800 -0.310 0.000 1.549 227 D HN -0.031 nan 8.370 nan 0.000 0.401 228 N N 1.556 120.017 118.700 -0.399 0.000 2.406 228 N HA 0.002 4.743 4.740 0.002 0.000 0.274 228 N C 0.630 176.395 175.510 0.424 0.000 1.249 228 N CA 0.087 53.190 53.050 0.088 0.000 0.951 228 N CB 0.456 39.018 38.487 0.125 0.000 1.241 228 N HN 0.058 nan 8.380 nan 0.000 0.485 229 M N 1.410 121.166 119.600 0.260 0.000 2.628 229 M HA -0.008 4.473 4.480 0.002 0.000 0.232 229 M C 1.048 177.431 176.300 0.139 0.000 1.128 229 M CA 0.381 55.827 55.300 0.243 0.000 1.040 229 M CB -1.145 31.547 32.600 0.153 0.000 1.608 229 M HN 0.622 nan 8.290 nan 0.000 0.507 230 S N -2.248 113.540 115.700 0.147 0.000 2.629 230 S HA 0.086 4.557 4.470 0.002 0.000 0.236 230 S C 0.373 175.048 174.600 0.124 0.000 1.010 230 S CA -0.703 57.558 58.200 0.102 0.000 0.981 230 S CB 0.351 63.598 63.200 0.078 0.000 0.919 230 S HN 0.446 nan 8.310 nan 0.000 0.514 231 D N 2.759 123.268 120.400 0.182 0.000 2.525 231 D HA -0.021 4.620 4.640 0.002 0.000 0.235 231 D C 0.720 177.096 176.300 0.127 0.000 1.137 231 D CA 1.319 55.425 54.000 0.176 0.000 0.868 231 D CB 1.106 42.079 40.800 0.288 0.000 1.180 231 D HN 0.418 nan 8.370 nan 0.000 0.465 232 T N -0.115 114.523 114.554 0.140 0.000 3.111 232 T HA 0.077 4.428 4.350 0.002 0.000 0.284 232 T C 1.243 176.036 174.700 0.156 0.000 0.983 232 T CA -0.288 61.931 62.100 0.198 0.000 0.900 232 T CB 0.293 69.230 68.868 0.115 0.000 1.132 232 T HN 0.363 nan 8.240 nan 0.000 0.531 233 E N 1.787 122.040 120.200 0.089 0.000 2.114 233 E HA -0.095 4.256 4.350 0.002 0.000 0.199 233 E C 1.752 178.363 176.600 0.019 0.000 1.008 233 E CA 1.565 57.994 56.400 0.048 0.000 0.810 233 E CB -0.604 29.111 29.700 0.024 0.000 0.739 233 E HN 0.628 nan 8.360 nan 0.000 0.456 234 L N -0.316 120.878 121.223 -0.049 0.000 2.056 234 L HA -0.168 4.173 4.340 0.002 0.000 0.207 234 L C 2.745 179.681 176.870 0.111 0.000 1.078 234 L CA 1.447 56.167 54.840 -0.199 0.000 0.749 234 L CB -0.753 41.041 42.059 -0.440 0.000 0.901 234 L HN 0.371 nan 8.230 nan 0.000 0.433 235 H N 0.730 119.823 119.070 0.039 0.000 2.321 235 H HA -0.191 4.366 4.556 0.002 0.000 0.300 235 H C 1.436 176.788 175.328 0.041 0.000 1.087 235 H CA 2.051 58.090 56.048 -0.014 0.000 1.319 235 H CB 0.174 29.742 29.762 -0.323 0.000 1.379 235 H HN 0.307 nan 8.280 nan 0.000 0.501 236 D N 0.452 120.935 120.400 0.138 0.000 2.264 236 D HA -0.065 4.576 4.640 0.002 0.000 0.208 236 D C 2.404 178.749 176.300 0.076 0.000 0.966 236 D CA 0.306 54.358 54.000 0.087 0.000 0.864 236 D CB -0.070 40.791 40.800 0.102 0.000 0.933 236 D HN 0.391 nan 8.370 nan 0.000 0.499 237 L N -0.118 121.195 121.223 0.151 0.000 2.270 237 L HA 0.032 4.373 4.340 0.002 0.000 0.210 237 L C 2.261 179.346 176.870 0.358 0.000 1.104 237 L CA 0.116 55.102 54.840 0.243 0.000 0.804 237 L CB 0.014 42.276 42.059 0.339 0.000 0.937 237 L HN 0.038 nan 8.230 nan 0.000 0.450 238 L N 0.525 121.947 121.223 0.333 0.000 2.013 238 L HA -0.192 4.149 4.340 0.002 0.000 0.212 238 L C -0.169 176.814 176.870 0.188 0.000 1.073 238 L CA 1.738 56.754 54.840 0.293 0.000 0.753 238 L CB -1.783 40.333 42.059 0.095 0.000 0.890 238 L HN 0.243 nan 8.230 nan 0.000 0.432 239 P HA -0.258 nan 4.420 nan 0.000 0.216 239 P C 1.602 178.990 177.300 0.147 0.000 1.150 239 P CA 1.589 64.736 63.100 0.077 0.000 0.843 239 P CB -0.245 31.480 31.700 0.042 0.000 0.787 240 F N 0.021 119.953 119.950 -0.030 0.000 2.171 240 F HA -0.140 4.388 4.527 0.002 0.000 0.300 240 F C 2.024 177.774 175.800 -0.084 0.000 1.090 240 F CA 1.082 59.018 58.000 -0.107 0.000 1.293 240 F CB -1.090 37.773 39.000 -0.227 0.000 1.013 240 F HN -0.267 nan 8.300 nan 0.000 0.486 241 F N 0.809 120.776 119.950 0.029 0.000 2.259 241 F HA -0.092 4.435 4.527 0.001 0.000 0.298 241 F C 2.383 178.180 175.800 -0.005 0.000 1.088 241 F CA 1.096 59.108 58.000 0.020 0.000 1.358 241 F CB -0.760 38.348 39.000 0.181 0.000 1.040 241 F HN -0.060 nan 8.300 nan 0.000 0.505 242 E N 0.234 120.506 120.200 0.120 0.000 2.033 242 E HA -0.336 4.015 4.350 0.002 0.000 0.199 242 E C 2.151 178.721 176.600 -0.050 0.000 1.011 242 E CA 1.657 58.046 56.400 -0.018 0.000 0.815 242 E CB -0.863 28.827 29.700 -0.017 0.000 0.755 242 E HN 0.533 nan 8.360 nan 0.000 0.451 243 Q N 0.690 120.468 119.800 -0.037 0.000 2.062 243 Q HA -0.207 4.135 4.340 0.002 0.000 0.209 243 Q C 2.422 178.360 176.000 -0.103 0.000 0.996 243 Q CA 1.743 57.508 55.803 -0.063 0.000 0.859 243 Q CB -0.260 28.460 28.738 -0.029 0.000 0.920 243 Q HN 0.252 nan 8.270 nan 0.000 0.415 244 L N 0.880 122.003 121.223 -0.167 0.000 2.201 244 L HA -0.133 4.208 4.340 0.002 0.000 0.212 244 L C 2.701 179.601 176.870 0.051 0.000 1.105 244 L CA 1.075 55.854 54.840 -0.101 0.000 0.775 244 L CB -0.471 41.479 42.059 -0.182 0.000 0.913 244 L HN 0.385 nan 8.230 nan 0.000 0.440 245 S N -0.116 115.578 115.700 -0.010 0.000 2.440 245 S HA -0.187 4.284 4.470 0.002 0.000 0.238 245 S C 1.958 176.445 174.600 -0.188 0.000 1.010 245 S CA 0.914 58.932 58.200 -0.302 0.000 0.972 245 S CB -0.236 62.548 63.200 -0.693 0.000 0.774 245 S HN 0.459 nan 8.310 nan 0.000 0.501 246 R N 0.772 121.201 120.500 -0.118 0.000 2.254 246 R HA 0.304 4.645 4.340 0.002 0.000 0.193 246 R C 0.842 177.106 176.300 -0.060 0.000 0.929 246 R CA 0.420 56.464 56.100 -0.094 0.000 1.038 246 R CB 0.173 30.421 30.300 -0.086 0.000 1.009 246 R HN 0.495 nan 8.270 nan 0.000 0.512 247 V N -0.215 119.671 119.914 -0.048 0.000 3.237 247 V HA 0.021 4.142 4.120 0.002 0.000 0.305 247 V C 0.523 176.599 176.094 -0.031 0.000 1.096 247 V CA 0.099 62.378 62.300 -0.034 0.000 1.130 247 V CB 0.914 32.717 31.823 -0.034 0.000 1.048 247 V HN 0.017 nan 8.190 nan 0.000 0.484 248 D N 0.147 120.533 120.400 -0.024 0.000 2.301 248 D HA 0.132 4.773 4.640 0.002 0.000 0.206 248 D C 0.106 176.391 176.300 -0.025 0.000 0.979 248 D CA 1.153 55.141 54.000 -0.021 0.000 0.874 248 D CB 0.311 41.104 40.800 -0.011 0.000 0.968 248 D HN 0.840 nan 8.370 nan 0.000 0.510 249 D N -0.007 120.378 120.400 -0.025 0.000 2.686 249 D HA 0.055 4.696 4.640 0.002 0.000 0.249 249 D C 1.325 177.583 176.300 -0.069 0.000 1.260 249 D CA -0.445 53.533 54.000 -0.037 0.000 0.910 249 D CB 2.208 43.026 40.800 0.029 0.000 1.323 249 D HN -0.147 nan 8.370 nan 0.000 0.561 250 V N 2.928 122.731 119.914 -0.185 0.000 2.667 250 V HA -0.125 3.996 4.120 0.002 0.000 0.252 250 V C 1.631 177.658 176.094 -0.112 0.000 1.065 250 V CA 1.049 63.237 62.300 -0.186 0.000 1.083 250 V CB -1.155 30.518 31.823 -0.251 0.000 0.692 250 V HN 0.471 nan 8.190 nan 0.000 0.468 251 Y N 2.648 122.960 120.300 0.021 0.000 2.483 251 Y HA -0.077 4.473 4.550 0.001 0.000 0.291 251 Y C 2.987 178.903 175.900 0.027 0.000 1.143 251 Y CA 0.953 59.070 58.100 0.028 0.000 1.289 251 Y CB -1.033 37.445 38.460 0.030 0.000 0.983 251 Y HN 0.562 nan 8.280 nan 0.000 0.556 252 S N -1.533 114.253 115.700 0.143 0.000 2.453 252 S HA -0.065 4.406 4.470 0.002 0.000 0.231 252 S C 1.638 176.286 174.600 0.081 0.000 1.005 252 S CA 1.204 59.461 58.200 0.095 0.000 0.949 252 S CB -0.709 62.527 63.200 0.060 0.000 0.774 252 S HN 0.162 nan 8.310 nan 0.000 0.510 253 V N 0.659 120.621 119.914 0.080 0.000 2.908 253 V HA 0.330 4.452 4.120 0.002 0.000 0.240 253 V C 1.471 177.642 176.094 0.128 0.000 1.117 253 V CA 0.405 62.762 62.300 0.095 0.000 1.133 253 V CB -0.443 31.426 31.823 0.077 0.000 0.857 253 V HN 0.406 nan 8.190 nan 0.000 0.478 254 L N 0.951 122.252 121.223 0.131 0.000 2.862 254 L HA 0.290 4.631 4.340 0.002 0.000 0.240 254 L C 0.991 177.954 176.870 0.155 0.000 1.283 254 L CA -0.163 54.765 54.840 0.146 0.000 1.117 254 L CB -0.980 41.163 42.059 0.140 0.000 1.444 254 L HN 0.210 nan 8.230 nan 0.000 0.456 255 R N 0.000 120.577 120.500 0.128 0.000 2.786 255 R HA 0.000 4.341 4.340 0.002 0.000 0.208 255 R CA 0.000 56.162 56.100 0.104 0.000 0.921 255 R CB 0.000 30.339 30.300 0.066 0.000 0.687 255 R HN 0.000 nan 8.270 nan 0.000 0.535