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 3l0y_1_B DATA FIRST_RESID 77 DATA SEQUENCE QYLLPEAKAQ DSDKICVVID LAETLVHSSF KPVNNADFII PVEIDGVVHQ DATA SEQUENCE VYVLKRPHVD EFLQRMGELF ECVLFTASLA KYADPVADLL DKWGAFRARL DATA SEQUENCE FRESCVFHRG NYVKDLSRLG RDLRRVLILD 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 0.000 175.871 176.000 -0.214 0.000 1.003 77 Q CA 0.000 55.704 55.803 -0.165 0.000 1.022 77 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 78 Y N 0.288 120.594 120.300 0.010 0.000 2.458 78 Y HA 0.366 4.914 4.550 -0.004 0.000 0.322 78 Y C 1.704 177.596 175.900 -0.014 0.000 1.259 78 Y CA -0.377 57.726 58.100 0.005 0.000 1.302 78 Y CB 0.702 39.162 38.460 0.000 0.000 1.314 78 Y HN 0.548 nan 8.280 nan 0.000 0.509 79 L N 0.231 121.562 121.223 0.180 0.000 2.072 79 L HA -0.009 4.328 4.340 -0.004 0.000 0.205 79 L C 0.111 176.964 176.870 -0.027 0.000 1.079 79 L CA 0.969 55.822 54.840 0.022 0.000 0.752 79 L CB -0.176 41.849 42.059 -0.058 0.000 0.906 79 L HN 0.368 nan 8.230 nan 0.000 0.436 80 L N -0.307 120.907 121.223 -0.015 0.000 2.352 80 L HA 0.384 4.721 4.340 -0.004 0.000 0.269 80 L C -2.098 174.771 176.870 -0.001 0.000 1.034 80 L CA -2.020 52.793 54.840 -0.046 0.000 0.806 80 L CB 0.815 42.826 42.059 -0.081 0.000 1.244 80 L HN -0.136 nan 8.230 nan 0.000 0.447 81 P HA 0.163 nan 4.420 nan 0.000 0.279 81 P C -1.223 176.067 177.300 -0.017 0.000 1.276 81 P CA -0.786 62.318 63.100 0.006 0.000 0.801 81 P CB 0.341 32.043 31.700 0.003 0.000 1.127 82 E N -0.133 120.062 120.200 -0.009 0.000 2.437 82 E HA 0.276 4.624 4.350 -0.004 0.000 0.263 82 E C -0.175 176.408 176.600 -0.027 0.000 1.030 82 E CA -0.777 55.607 56.400 -0.026 0.000 0.934 82 E CB 0.045 29.738 29.700 -0.012 0.000 0.943 82 E HN 0.456 nan 8.360 nan 0.000 0.444 83 A N 3.387 126.186 122.820 -0.036 0.000 2.511 83 A HA 0.038 4.355 4.320 -0.004 0.000 0.242 83 A C 0.143 177.715 177.584 -0.020 0.000 1.069 83 A CA -0.173 51.847 52.037 -0.029 0.000 0.763 83 A CB 0.137 19.118 19.000 -0.031 0.000 1.001 83 A HN 0.622 nan 8.150 nan 0.000 0.498 84 K N 1.510 121.900 120.400 -0.015 0.000 2.414 84 K HA 0.204 4.522 4.320 -0.004 0.000 0.272 84 K C 1.495 178.086 176.600 -0.014 0.000 0.993 84 K CA 0.357 56.637 56.287 -0.012 0.000 0.964 84 K CB 0.556 33.050 32.500 -0.009 0.000 0.925 84 K HN 0.784 nan 8.250 nan 0.000 0.487 85 A N 2.730 125.542 122.820 -0.013 0.000 1.917 85 A HA -0.252 4.066 4.320 -0.004 0.000 0.219 85 A C 1.991 179.564 177.584 -0.018 0.000 1.182 85 A CA 1.827 53.855 52.037 -0.015 0.000 0.633 85 A CB -0.529 18.463 19.000 -0.013 0.000 0.819 85 A HN 0.888 nan 8.150 nan 0.000 0.448 86 Q N -0.974 118.814 119.800 -0.019 0.000 2.364 86 Q HA -0.162 4.176 4.340 -0.004 0.000 0.207 86 Q C 0.327 176.310 176.000 -0.028 0.000 0.970 86 Q CA 1.681 57.469 55.803 -0.024 0.000 0.888 86 Q CB -0.397 28.326 28.738 -0.024 0.000 0.951 86 Q HN 0.593 nan 8.270 nan 0.000 0.469 87 D N 1.093 121.479 120.400 -0.023 0.000 2.366 87 D HA -0.019 4.618 4.640 -0.004 0.000 0.205 87 D C 1.970 178.257 176.300 -0.021 0.000 1.022 87 D CA 1.048 55.035 54.000 -0.021 0.000 0.868 87 D CB 0.260 41.052 40.800 -0.013 0.000 0.953 87 D HN 0.407 nan 8.370 nan 0.000 0.514 88 S N 0.629 116.315 115.700 -0.023 0.000 2.420 88 S HA -0.183 4.285 4.470 -0.004 0.000 0.237 88 S C 1.246 175.831 174.600 -0.024 0.000 1.023 88 S CA 1.134 59.320 58.200 -0.023 0.000 0.991 88 S CB -0.066 63.121 63.200 -0.022 0.000 0.792 88 S HN -0.022 nan 8.310 nan 0.000 0.488 89 D N 1.207 121.591 120.400 -0.027 0.000 2.349 89 D HA 0.249 4.886 4.640 -0.004 0.000 0.214 89 D C 0.150 176.433 176.300 -0.029 0.000 1.063 89 D CA 0.233 54.215 54.000 -0.029 0.000 0.847 89 D CB 0.213 40.993 40.800 -0.033 0.000 0.933 89 D HN 0.559 nan 8.370 nan 0.000 0.513 90 K N 0.437 120.824 120.400 -0.021 0.000 2.098 90 K HA 0.385 4.702 4.320 -0.004 0.000 0.261 90 K C 0.422 177.049 176.600 0.044 0.000 0.987 90 K CA -0.731 55.553 56.287 -0.006 0.000 0.916 90 K CB 2.067 34.561 32.500 -0.010 0.000 1.039 90 K HN -0.114 nan 8.250 nan 0.000 0.455 91 I N 1.233 121.879 120.570 0.127 0.000 2.648 91 I HA -0.076 4.092 4.170 -0.004 0.000 0.284 91 I C 0.472 176.684 176.117 0.159 0.000 1.153 91 I CA -0.268 61.130 61.300 0.163 0.000 1.426 91 I CB 0.576 38.732 38.000 0.259 0.000 1.381 91 I HN 0.555 nan 8.210 nan 0.000 0.571 92 C N 7.933 127.250 119.300 0.028 0.000 2.303 92 C HA 0.472 4.930 4.460 -0.004 0.000 0.341 92 C C 0.126 175.064 174.990 -0.086 0.000 1.244 92 C CA -0.411 58.600 59.018 -0.011 0.000 1.765 92 C CB -0.729 26.991 27.740 -0.033 0.000 2.379 92 C HN 0.510 nan 8.230 nan 0.000 0.530 93 V N 7.965 127.804 119.914 -0.125 0.000 2.347 93 V HA 0.290 4.407 4.120 -0.004 0.000 0.280 93 V C 0.190 176.254 176.094 -0.050 0.000 1.021 93 V CA -0.437 61.742 62.300 -0.201 0.000 0.847 93 V CB 1.316 32.848 31.823 -0.484 0.000 0.990 93 V HN 0.701 nan 8.190 nan 0.000 0.444 94 V N 7.156 127.068 119.914 -0.002 0.000 2.455 94 V HA 0.361 4.478 4.120 -0.004 0.000 0.273 94 V C 0.065 176.217 176.094 0.098 0.000 1.045 94 V CA 0.098 62.447 62.300 0.083 0.000 0.976 94 V CB 0.986 32.898 31.823 0.148 0.000 0.993 94 V HN 0.654 nan 8.190 nan 0.000 0.475 95 I N 4.114 124.761 120.570 0.129 0.000 2.406 95 I HA 0.356 4.524 4.170 -0.004 0.000 0.290 95 I C -0.110 176.080 176.117 0.122 0.000 0.999 95 I CA -0.576 60.822 61.300 0.164 0.000 1.124 95 I CB 1.917 40.099 38.000 0.304 0.000 1.289 95 I HN 0.526 nan 8.210 nan 0.000 0.441 96 D N 3.827 124.299 120.400 0.120 0.000 2.358 96 D HA 0.186 4.824 4.640 -0.004 0.000 0.244 96 D C 0.235 176.595 176.300 0.100 0.000 1.163 96 D CA -0.084 53.970 54.000 0.091 0.000 0.945 96 D CB 1.419 42.270 40.800 0.085 0.000 1.152 96 D HN 0.348 nan 8.370 nan 0.000 0.451 97 L N 2.616 123.891 121.223 0.088 0.000 2.471 97 L HA 0.477 4.815 4.340 -0.004 0.000 0.186 97 L C 0.436 177.375 176.870 0.115 0.000 1.191 97 L CA 0.590 55.497 54.840 0.112 0.000 0.835 97 L CB -0.988 41.134 42.059 0.105 0.000 1.092 97 L HN 0.492 nan 8.230 nan 0.000 0.495 98 A N 0.415 123.294 122.820 0.099 0.000 2.545 98 A HA 0.241 4.558 4.320 -0.004 0.000 0.253 98 A C 0.623 178.254 177.584 0.078 0.000 1.074 98 A CA 0.630 52.727 52.037 0.101 0.000 0.760 98 A CB -0.584 18.460 19.000 0.074 0.000 1.005 98 A HN 0.624 nan 8.150 nan 0.000 0.506 99 E N 0.664 120.918 120.200 0.089 0.000 3.916 99 E HA -0.189 4.158 4.350 -0.004 0.000 0.331 99 E C 0.982 177.593 176.600 0.018 0.000 0.729 99 E CA 2.161 58.531 56.400 -0.050 0.000 1.222 99 E CB -2.059 27.480 29.700 -0.268 0.000 1.633 99 E HN 0.769 nan 8.360 nan 0.000 0.437 100 T N -1.268 113.322 114.554 0.061 0.000 3.053 100 T HA 0.270 4.618 4.350 -0.004 0.000 0.236 100 T C 1.645 176.339 174.700 -0.010 0.000 0.996 100 T CA 0.868 62.989 62.100 0.035 0.000 1.185 100 T CB 0.147 69.051 68.868 0.060 0.000 0.892 100 T HN 0.077 nan 8.240 nan 0.000 0.432 101 L N 1.174 122.424 121.223 0.045 0.000 2.537 101 L HA 0.388 4.726 4.340 -0.004 0.000 0.224 101 L C 0.474 177.365 176.870 0.034 0.000 1.065 101 L CA -0.045 54.809 54.840 0.023 0.000 0.860 101 L CB 0.560 42.711 42.059 0.154 0.000 1.086 101 L HN 0.178 nan 8.230 nan 0.000 0.482 102 V N -3.896 116.115 119.914 0.161 0.000 3.181 102 V HA 0.557 4.675 4.120 -0.004 0.000 0.308 102 V C -1.618 174.736 176.094 0.434 0.000 1.214 102 V CA -0.850 61.617 62.300 0.279 0.000 1.053 102 V CB 2.316 34.295 31.823 0.261 0.000 1.069 102 V HN 0.119 nan 8.190 nan 0.000 0.441 103 H N 0.402 119.708 119.070 0.392 0.000 2.744 103 H HA 0.814 5.367 4.556 -0.004 0.000 0.339 103 H C -0.689 174.730 175.328 0.152 0.000 1.004 103 H CA 0.135 56.302 56.048 0.199 0.000 1.257 103 H CB 1.820 31.612 29.762 0.050 0.000 1.552 103 H HN 0.946 nan 8.280 nan 0.000 0.522 104 S N 2.798 118.260 115.700 -0.397 0.000 2.638 104 S HA 0.712 5.180 4.470 -0.004 0.000 0.298 104 S C -0.842 173.454 174.600 -0.507 0.000 1.111 104 S CA -0.673 57.330 58.200 -0.328 0.000 1.027 104 S CB 1.514 64.618 63.200 -0.160 0.000 1.064 104 S HN 0.649 nan 8.310 nan 0.000 0.525 105 S N -0.125 115.407 115.700 -0.280 0.000 2.552 105 S HA 0.505 4.973 4.470 -0.004 0.000 0.272 105 S C -0.751 173.815 174.600 -0.057 0.000 1.150 105 S CA -0.593 57.525 58.200 -0.138 0.000 0.849 105 S CB 0.347 63.511 63.200 -0.059 0.000 1.113 105 S HN 0.513 nan 8.310 nan 0.000 0.458 106 F N 1.807 121.835 119.950 0.130 0.000 2.743 106 F HA 0.349 4.874 4.527 -0.004 0.000 0.297 106 F C 1.437 177.353 175.800 0.193 0.000 1.131 106 F CA 0.117 58.236 58.000 0.197 0.000 1.426 106 F CB 0.224 39.294 39.000 0.117 0.000 1.116 106 F HN 0.382 nan 8.300 nan 0.000 0.583 107 K N 2.877 123.413 120.400 0.226 0.000 2.383 107 K HA 0.141 4.459 4.320 -0.004 0.000 0.286 107 K C -2.485 173.972 176.600 -0.238 0.000 1.051 107 K CA -1.819 54.495 56.287 0.045 0.000 0.974 107 K CB 0.445 32.960 32.500 0.026 0.000 0.968 107 K HN -0.120 nan 8.250 nan 0.000 0.475 108 P HA -0.060 nan 4.420 nan 0.000 0.266 108 P C -1.212 175.710 177.300 -0.630 0.000 1.193 108 P CA -0.305 62.304 63.100 -0.820 0.000 0.770 108 P CB 0.789 32.317 31.700 -0.287 0.000 0.836 109 V N 2.778 122.254 119.914 -0.730 0.000 2.924 109 V HA 0.160 4.277 4.120 -0.004 0.000 0.300 109 V C 0.486 176.497 176.094 -0.139 0.000 1.227 109 V CA -0.524 61.589 62.300 -0.311 0.000 0.954 109 V CB 2.238 33.924 31.823 -0.229 0.000 1.055 109 V HN 0.416 nan 8.190 nan 0.000 0.429 110 N N 2.743 121.411 118.700 -0.054 0.000 2.409 110 N HA -0.036 4.701 4.740 -0.004 0.000 0.179 110 N C 1.221 176.750 175.510 0.031 0.000 1.032 110 N CA 0.851 53.904 53.050 0.005 0.000 0.898 110 N CB 0.012 38.499 38.487 0.000 0.000 0.971 110 N HN 0.645 nan 8.380 nan 0.000 0.441 111 N N 0.847 119.561 118.700 0.023 0.000 2.422 111 N HA 0.080 4.818 4.740 -0.004 0.000 0.181 111 N C -0.205 175.328 175.510 0.039 0.000 1.080 111 N CA -0.081 52.986 53.050 0.029 0.000 0.893 111 N CB 0.024 38.526 38.487 0.024 0.000 0.973 111 N HN 0.083 nan 8.380 nan 0.000 0.456 112 A N 0.349 123.216 122.820 0.078 0.000 2.531 112 A HA 0.027 4.344 4.320 -0.004 0.000 0.236 112 A C 0.913 178.482 177.584 -0.025 0.000 1.062 112 A CA 0.035 52.121 52.037 0.081 0.000 0.760 112 A CB 0.169 19.306 19.000 0.229 0.000 0.995 112 A HN 0.291 nan 8.150 nan 0.000 0.501 113 D N 0.543 120.843 120.400 -0.167 0.000 2.120 113 D HA 0.050 4.687 4.640 -0.004 0.000 0.202 113 D C -0.237 175.740 176.300 -0.538 0.000 0.972 113 D CA 1.542 55.265 54.000 -0.462 0.000 0.837 113 D CB 0.003 40.348 40.800 -0.759 0.000 0.989 113 D HN 0.502 nan 8.370 nan 0.000 0.469 114 F N -0.084 119.898 119.950 0.053 0.000 2.563 114 F HA 0.511 5.035 4.527 -0.004 0.000 0.316 114 F C 0.073 175.859 175.800 -0.024 0.000 1.076 114 F CA -1.087 56.921 58.000 0.013 0.000 0.921 114 F CB 1.574 40.578 39.000 0.008 0.000 1.209 114 F HN -0.333 nan 8.300 nan 0.000 0.462 115 I N 3.982 124.621 120.570 0.115 0.000 2.436 115 I HA 0.529 4.696 4.170 -0.004 0.000 0.289 115 I C -0.847 175.228 176.117 -0.070 0.000 1.010 115 I CA -0.787 60.458 61.300 -0.093 0.000 1.098 115 I CB 1.930 39.807 38.000 -0.204 0.000 1.266 115 I HN 0.545 nan 8.210 nan 0.000 0.434 116 I N 4.980 125.482 120.570 -0.115 0.000 2.545 116 I HA 0.673 4.841 4.170 -0.004 0.000 0.292 116 I C -2.778 173.268 176.117 -0.118 0.000 1.040 116 I CA -2.288 58.953 61.300 -0.098 0.000 1.068 116 I CB 2.339 40.291 38.000 -0.081 0.000 1.251 116 I HN 0.213 nan 8.210 nan 0.000 0.424 117 P HA 0.272 nan 4.420 nan 0.000 0.286 117 P C -0.853 176.394 177.300 -0.088 0.000 1.269 117 P CA -0.268 62.788 63.100 -0.074 0.000 0.787 117 P CB 1.881 33.542 31.700 -0.065 0.000 0.920 118 V N 3.253 123.139 119.914 -0.047 0.000 2.531 118 V HA 0.254 4.371 4.120 -0.004 0.000 0.301 118 V C 0.341 176.449 176.094 0.023 0.000 1.034 118 V CA -0.686 61.554 62.300 -0.099 0.000 0.865 118 V CB 1.951 33.620 31.823 -0.257 0.000 0.995 118 V HN 0.545 nan 8.190 nan 0.000 0.424 119 E N 5.385 125.567 120.200 -0.030 0.000 2.152 119 E HA 0.374 4.722 4.350 -0.004 0.000 0.285 119 E C -1.232 175.398 176.600 0.049 0.000 1.043 119 E CA -0.276 56.133 56.400 0.015 0.000 0.839 119 E CB 0.931 30.615 29.700 -0.027 0.000 1.069 119 E HN 0.658 nan 8.360 nan 0.000 0.399 120 I N 4.808 125.471 120.570 0.155 0.000 2.405 120 I HA 0.100 4.267 4.170 -0.004 0.000 0.280 120 I C -0.366 175.819 176.117 0.114 0.000 1.027 120 I CA -0.492 60.890 61.300 0.136 0.000 1.161 120 I CB 0.980 39.067 38.000 0.145 0.000 1.300 120 I HN 0.465 nan 8.210 nan 0.000 0.463 121 D N 5.601 126.035 120.400 0.056 0.000 2.705 121 D HA -0.188 4.450 4.640 -0.004 0.000 0.240 121 D C 1.147 177.463 176.300 0.026 0.000 1.137 121 D CA 1.548 55.570 54.000 0.036 0.000 0.677 121 D CB -0.712 40.110 40.800 0.038 0.000 1.049 121 D HN 1.121 nan 8.370 nan 0.000 0.427 122 G N -2.315 106.492 108.800 0.012 0.000 2.284 122 G HA2 -0.342 3.616 3.960 -0.004 0.000 0.247 122 G HA3 -0.342 3.616 3.960 -0.004 0.000 0.247 122 G C 0.413 175.296 174.900 -0.028 0.000 1.012 122 G CA 0.259 45.355 45.100 -0.008 0.000 0.618 122 G HN 0.654 nan 8.290 nan 0.000 0.521 123 V N 1.664 121.559 119.914 -0.031 0.000 2.439 123 V HA 0.595 4.712 4.120 -0.004 0.000 0.282 123 V C 0.689 176.654 176.094 -0.215 0.000 1.039 123 V CA -0.751 61.466 62.300 -0.139 0.000 0.913 123 V CB 1.830 33.543 31.823 -0.183 0.000 0.983 123 V HN 0.287 nan 8.190 nan 0.000 0.460 124 V N 5.705 125.474 119.914 -0.240 0.000 2.385 124 V HA 0.341 4.459 4.120 -0.004 0.000 0.269 124 V C 0.107 176.049 176.094 -0.254 0.000 1.043 124 V CA -0.416 61.784 62.300 -0.168 0.000 0.906 124 V CB 0.098 31.867 31.823 -0.090 0.000 0.995 124 V HN 0.822 nan 8.190 nan 0.000 0.467 125 H N 3.654 122.767 119.070 0.073 0.000 2.567 125 H HA 0.506 5.060 4.556 -0.004 0.000 0.345 125 H C -0.651 174.740 175.328 0.105 0.000 1.169 125 H CA -0.734 55.407 56.048 0.154 0.000 1.227 125 H CB 1.969 31.922 29.762 0.318 0.000 1.607 125 H HN 0.577 nan 8.280 nan 0.000 0.534 126 Q N 1.234 121.166 119.800 0.220 0.000 2.290 126 Q HA 0.379 4.717 4.340 -0.004 0.000 0.259 126 Q C -0.740 175.188 176.000 -0.119 0.000 0.941 126 Q CA -0.678 55.094 55.803 -0.053 0.000 0.912 126 Q CB 2.193 30.810 28.738 -0.203 0.000 1.244 126 Q HN 0.257 nan 8.270 nan 0.000 0.441 127 V N 3.796 123.548 119.914 -0.270 0.000 2.370 127 V HA 0.268 4.385 4.120 -0.004 0.000 0.279 127 V C -0.971 174.931 176.094 -0.319 0.000 1.029 127 V CA -0.698 61.405 62.300 -0.329 0.000 0.870 127 V CB 0.295 31.938 31.823 -0.301 0.000 0.984 127 V HN 0.623 nan 8.190 nan 0.000 0.451 128 Y N 3.606 123.852 120.300 -0.090 0.000 2.326 128 Y HA 0.575 5.122 4.550 -0.004 0.000 0.337 128 Y C 0.177 176.054 175.900 -0.037 0.000 1.023 128 Y CA -0.733 57.350 58.100 -0.028 0.000 1.143 128 Y CB 1.498 39.949 38.460 -0.016 0.000 1.183 128 Y HN 0.356 nan 8.280 nan 0.000 0.485 129 V N 5.604 125.598 119.914 0.134 0.000 2.448 129 V HA 0.415 4.532 4.120 -0.004 0.000 0.295 129 V C -0.327 175.818 176.094 0.085 0.000 1.025 129 V CA -1.007 61.371 62.300 0.130 0.000 0.859 129 V CB 1.609 33.584 31.823 0.254 0.000 0.988 129 V HN 0.598 nan 8.190 nan 0.000 0.431 130 L N 4.528 125.844 121.223 0.155 0.000 2.307 130 L HA 0.540 4.877 4.340 -0.004 0.000 0.284 130 L C 0.140 177.179 176.870 0.281 0.000 1.023 130 L CA -0.653 54.314 54.840 0.211 0.000 0.810 130 L CB 1.683 43.952 42.059 0.349 0.000 1.231 130 L HN 0.550 nan 8.230 nan 0.000 0.423 131 K N 3.223 123.660 120.400 0.063 0.000 2.297 131 K HA 0.250 4.567 4.320 -0.004 0.000 0.286 131 K C -0.060 176.329 176.600 -0.352 0.000 1.053 131 K CA -0.483 55.771 56.287 -0.056 0.000 0.940 131 K CB 0.960 33.400 32.500 -0.100 0.000 1.019 131 K HN 0.411 nan 8.250 nan 0.000 0.475 132 R N 3.833 123.883 120.500 -0.750 0.000 2.585 132 R HA 0.017 4.354 4.340 -0.004 0.000 0.275 132 R C -2.227 173.652 176.300 -0.701 0.000 1.018 132 R CA -1.133 54.124 56.100 -1.405 0.000 1.072 132 R CB 0.229 29.880 30.300 -1.081 0.000 0.953 132 R HN 0.292 nan 8.270 nan 0.000 0.419 133 P HA -0.090 nan 4.420 nan 0.000 0.264 133 P C -0.897 176.194 177.300 -0.348 0.000 1.183 133 P CA 0.704 63.524 63.100 -0.467 0.000 0.763 133 P CB 0.351 31.800 31.700 -0.419 0.000 0.807 134 H N -0.996 118.030 119.070 -0.073 0.000 3.415 134 H HA -0.150 4.403 4.556 -0.004 0.000 0.213 134 H C 1.318 176.672 175.328 0.043 0.000 1.091 134 H CA 0.737 56.790 56.048 0.008 0.000 1.182 134 H CB -1.991 27.806 29.762 0.059 0.000 1.160 134 H HN 0.276 nan 8.280 nan 0.000 0.319 135 V N 1.055 121.002 119.914 0.055 0.000 2.469 135 V HA -0.231 3.886 4.120 -0.004 0.000 0.251 135 V C 1.937 178.161 176.094 0.216 0.000 1.064 135 V CA 2.719 65.088 62.300 0.115 0.000 1.066 135 V CB -0.024 31.829 31.823 0.050 0.000 0.667 135 V HN 0.323 nan 8.190 nan 0.000 0.461 136 D N -0.436 120.081 120.400 0.196 0.000 2.091 136 D HA -0.174 4.464 4.640 -0.004 0.000 0.199 136 D C 2.069 178.259 176.300 -0.183 0.000 0.980 136 D CA 1.713 55.841 54.000 0.212 0.000 0.831 136 D CB -0.276 40.742 40.800 0.363 0.000 0.987 136 D HN 0.709 nan 8.370 nan 0.000 0.460 137 E N -0.123 120.055 120.200 -0.036 0.000 2.085 137 E HA -0.216 4.131 4.350 -0.004 0.000 0.194 137 E C 2.087 178.609 176.600 -0.130 0.000 0.994 137 E CA 0.739 57.080 56.400 -0.098 0.000 0.801 137 E CB -0.284 29.451 29.700 0.058 0.000 0.743 137 E HN 0.190 nan 8.360 nan 0.000 0.453 138 F N 1.073 120.949 119.950 -0.123 0.000 2.095 138 F HA -0.180 4.345 4.527 -0.004 0.000 0.298 138 F C 1.972 177.646 175.800 -0.209 0.000 1.104 138 F CA 1.565 59.496 58.000 -0.116 0.000 1.232 138 F CB -0.202 38.777 39.000 -0.035 0.000 0.987 138 F HN 0.033 nan 8.300 nan 0.000 0.475 139 L N -0.218 120.877 121.223 -0.213 0.000 2.109 139 L HA -0.192 4.146 4.340 -0.004 0.000 0.207 139 L C 2.592 179.104 176.870 -0.596 0.000 1.086 139 L CA 1.470 56.090 54.840 -0.367 0.000 0.760 139 L CB -0.645 41.370 42.059 -0.073 0.000 0.910 139 L HN 0.309 nan 8.230 nan 0.000 0.437 140 Q N -0.147 119.083 119.800 -0.950 0.000 2.046 140 Q HA -0.270 4.068 4.340 -0.004 0.000 0.200 140 Q C 2.307 177.978 176.000 -0.549 0.000 0.975 140 Q CA 1.465 56.666 55.803 -1.003 0.000 0.836 140 Q CB 0.092 28.017 28.738 -1.355 0.000 0.896 140 Q HN 0.155 nan 8.270 nan 0.000 0.428 141 R N 0.251 120.466 120.500 -0.476 0.000 2.070 141 R HA -0.084 4.254 4.340 -0.004 0.000 0.233 141 R C 2.166 178.247 176.300 -0.365 0.000 1.137 141 R CA 1.959 57.843 56.100 -0.360 0.000 0.945 141 R CB -0.509 29.612 30.300 -0.299 0.000 0.845 141 R HN 0.335 nan 8.270 nan 0.000 0.430 142 M N -0.654 118.663 119.600 -0.471 0.000 2.202 142 M HA -0.035 4.442 4.480 -0.004 0.000 0.262 142 M C 2.127 178.295 176.300 -0.220 0.000 1.063 142 M CA 1.791 56.865 55.300 -0.377 0.000 1.097 142 M CB -1.179 31.007 32.600 -0.690 0.000 1.382 142 M HN 0.407 nan 8.290 nan 0.000 0.413 143 G N -0.039 108.598 108.800 -0.271 0.000 2.422 143 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.218 143 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.218 143 G C 1.503 176.311 174.900 -0.155 0.000 1.140 143 G CA 0.471 45.463 45.100 -0.180 0.000 0.775 143 G HN 0.512 nan 8.290 nan 0.000 0.545 144 E N -0.063 120.015 120.200 -0.203 0.000 2.046 144 E HA 0.040 4.387 4.350 -0.004 0.000 0.190 144 E C 2.535 178.986 176.600 -0.247 0.000 0.982 144 E CA 0.383 56.667 56.400 -0.193 0.000 0.800 144 E CB -0.134 29.447 29.700 -0.198 0.000 0.756 144 E HN 0.357 nan 8.360 nan 0.000 0.449 145 L N -0.238 120.767 121.223 -0.363 0.000 2.056 145 L HA -0.041 4.297 4.340 -0.004 0.000 0.207 145 L C 0.507 176.921 176.870 -0.760 0.000 1.078 145 L CA 0.759 55.203 54.840 -0.660 0.000 0.749 145 L CB -0.040 41.418 42.059 -1.002 0.000 0.901 145 L HN -0.006 nan 8.230 nan 0.000 0.433 146 F N -2.008 117.854 119.950 -0.146 0.000 2.654 146 F HA 0.309 4.834 4.527 -0.003 0.000 0.334 146 F C 0.349 176.091 175.800 -0.096 0.000 1.078 146 F CA -1.189 56.741 58.000 -0.117 0.000 0.986 146 F CB 0.898 39.818 39.000 -0.134 0.000 1.362 146 F HN -0.290 nan 8.300 nan 0.000 0.498 147 E N 1.346 121.639 120.200 0.154 0.000 1.941 147 E HA 0.273 4.621 4.350 -0.004 0.000 0.275 147 E C -1.277 175.369 176.600 0.078 0.000 1.113 147 E CA -0.275 56.169 56.400 0.073 0.000 0.878 147 E CB 0.242 29.964 29.700 0.037 0.000 1.070 147 E HN 0.564 nan 8.360 nan 0.000 0.399 148 C N 3.942 123.293 119.300 0.086 0.000 2.514 148 C HA 0.359 4.817 4.460 -0.004 0.000 0.392 148 C C 0.144 175.251 174.990 0.196 0.000 1.294 148 C CA -0.718 58.376 59.018 0.127 0.000 1.957 148 C CB 0.093 27.896 27.740 0.106 0.000 2.541 148 C HN 0.452 nan 8.230 nan 0.000 0.569 149 V N 5.040 125.051 119.914 0.161 0.000 2.531 149 V HA 0.338 4.456 4.120 -0.004 0.000 0.301 149 V C -0.258 175.822 176.094 -0.024 0.000 1.034 149 V CA -0.494 61.838 62.300 0.055 0.000 0.865 149 V CB 1.637 33.440 31.823 -0.033 0.000 0.995 149 V HN 0.707 nan 8.190 nan 0.000 0.424 150 L N 5.594 126.633 121.223 -0.308 0.000 2.319 150 L HA 0.558 4.896 4.340 -0.004 0.000 0.280 150 L C -1.138 175.591 176.870 -0.236 0.000 1.099 150 L CA 0.494 55.023 54.840 -0.520 0.000 0.828 150 L CB 0.532 41.987 42.059 -1.008 0.000 1.150 150 L HN 0.543 nan 8.230 nan 0.000 0.442 151 F N 4.490 124.303 119.950 -0.228 0.000 2.612 151 F HA 0.557 5.081 4.527 -0.004 0.000 0.332 151 F C -0.274 175.478 175.800 -0.079 0.000 1.167 151 F CA -0.577 57.328 58.000 -0.160 0.000 0.970 151 F CB 1.522 40.470 39.000 -0.086 0.000 1.234 151 F HN 0.664 nan 8.300 nan 0.000 0.453 152 T N 1.155 115.905 114.554 0.327 0.000 2.930 152 T HA 0.769 5.116 4.350 -0.004 0.000 0.290 152 T C 0.171 174.951 174.700 0.134 0.000 1.052 152 T CA -0.336 61.864 62.100 0.167 0.000 1.017 152 T CB 1.945 70.930 68.868 0.195 0.000 1.137 152 T HN 0.611 nan 8.240 nan 0.000 0.511 153 A N 0.869 123.709 122.820 0.033 0.000 2.423 153 A HA 0.541 4.858 4.320 -0.004 0.000 0.246 153 A C 1.046 178.556 177.584 -0.123 0.000 1.278 153 A CA -0.174 51.825 52.037 -0.064 0.000 0.903 153 A CB -0.740 18.242 19.000 -0.030 0.000 0.997 153 A HN 1.076 nan 8.150 nan 0.000 0.510 154 S N -0.673 115.031 115.700 0.006 0.000 2.722 154 S HA 0.763 5.231 4.470 -0.004 0.000 0.292 154 S C -0.116 174.534 174.600 0.084 0.000 1.135 154 S CA -0.740 57.460 58.200 0.000 0.000 1.003 154 S CB 0.728 63.922 63.200 -0.010 0.000 1.067 154 S HN 0.226 nan 8.310 nan 0.000 0.546 155 L N 1.248 122.538 121.223 0.111 0.000 2.436 155 L HA 0.388 4.725 4.340 -0.004 0.000 0.265 155 L C 1.828 178.618 176.870 -0.133 0.000 1.168 155 L CA -0.361 54.507 54.840 0.045 0.000 0.815 155 L CB 0.320 42.436 42.059 0.095 0.000 1.109 155 L HN 1.002 nan 8.230 nan 0.000 0.462 156 A N 2.328 124.849 122.820 -0.499 0.000 1.978 156 A HA -0.194 4.124 4.320 -0.004 0.000 0.220 156 A C 2.095 179.372 177.584 -0.512 0.000 1.170 156 A CA 1.888 53.298 52.037 -1.045 0.000 0.636 156 A CB -0.578 17.781 19.000 -1.069 0.000 0.810 156 A HN 0.910 nan 8.150 nan 0.000 0.448 157 K N -1.813 118.387 120.400 -0.333 0.000 2.280 157 K HA -0.163 4.155 4.320 -0.004 0.000 0.202 157 K C 1.491 177.868 176.600 -0.371 0.000 1.047 157 K CA 1.635 57.722 56.287 -0.333 0.000 0.942 157 K CB -0.431 31.861 32.500 -0.347 0.000 0.739 157 K HN 0.528 nan 8.250 nan 0.000 0.457 158 Y N 1.010 121.227 120.300 -0.139 0.000 2.266 158 Y HA 0.169 4.717 4.550 -0.004 0.000 0.294 158 Y C 2.821 178.671 175.900 -0.083 0.000 1.127 158 Y CA 0.886 58.930 58.100 -0.094 0.000 1.140 158 Y CB -0.308 38.116 38.460 -0.059 0.000 1.071 158 Y HN 0.139 nan 8.280 nan 0.000 0.525 159 A N -0.250 122.623 122.820 0.088 0.000 1.898 159 A HA -0.132 4.185 4.320 -0.004 0.000 0.214 159 A C 1.731 179.367 177.584 0.086 0.000 1.183 159 A CA 1.758 53.867 52.037 0.120 0.000 0.622 159 A CB -0.758 18.401 19.000 0.266 0.000 0.824 159 A HN 0.370 nan 8.150 nan 0.000 0.444 160 D N -0.113 120.251 120.400 -0.061 0.000 2.092 160 D HA -0.087 4.551 4.640 -0.004 0.000 0.193 160 D C -0.647 175.639 176.300 -0.023 0.000 0.994 160 D CA 1.669 55.663 54.000 -0.009 0.000 0.828 160 D CB -0.886 39.805 40.800 -0.183 0.000 0.963 160 D HN 0.283 nan 8.370 nan 0.000 0.450 161 P HA -0.075 nan 4.420 nan 0.000 0.218 161 P C 1.653 178.875 177.300 -0.129 0.000 1.149 161 P CA 0.634 63.673 63.100 -0.101 0.000 0.817 161 P CB 0.153 31.784 31.700 -0.115 0.000 0.785 162 V N 0.435 120.300 119.914 -0.081 0.000 2.295 162 V HA -0.254 3.864 4.120 -0.004 0.000 0.246 162 V C 2.518 178.564 176.094 -0.080 0.000 1.049 162 V CA 2.276 64.517 62.300 -0.098 0.000 1.024 162 V CB -1.734 30.123 31.823 0.056 0.000 0.648 162 V HN 0.099 nan 8.190 nan 0.000 0.447 163 A N -0.018 122.826 122.820 0.040 0.000 1.883 163 A HA -0.302 4.016 4.320 -0.004 0.000 0.217 163 A C 1.969 179.595 177.584 0.069 0.000 1.186 163 A CA 2.236 54.357 52.037 0.139 0.000 0.624 163 A CB -0.803 18.285 19.000 0.147 0.000 0.822 163 A HN 0.535 nan 8.150 nan 0.000 0.444 164 D N -0.305 120.087 120.400 -0.012 0.000 2.158 164 D HA -0.134 4.503 4.640 -0.004 0.000 0.197 164 D C 1.768 177.971 176.300 -0.161 0.000 0.995 164 D CA 1.230 55.190 54.000 -0.066 0.000 0.846 164 D CB -0.213 40.538 40.800 -0.080 0.000 0.941 164 D HN 0.487 nan 8.370 nan 0.000 0.456 165 L N -0.395 120.646 121.223 -0.303 0.000 2.249 165 L HA 0.075 4.412 4.340 -0.004 0.000 0.207 165 L C 2.356 178.966 176.870 -0.432 0.000 1.090 165 L CA 0.111 54.644 54.840 -0.511 0.000 0.802 165 L CB 0.108 41.550 42.059 -1.029 0.000 0.947 165 L HN 0.043 nan 8.230 nan 0.000 0.453 166 L N -0.266 120.799 121.223 -0.264 0.000 2.023 166 L HA -0.094 4.243 4.340 -0.004 0.000 0.205 166 L C 0.655 177.525 176.870 -0.001 0.000 1.073 166 L CA 1.100 55.978 54.840 0.063 0.000 0.745 166 L CB -0.009 42.191 42.059 0.236 0.000 0.900 166 L HN 0.225 nan 8.230 nan 0.000 0.435 167 D N 0.428 120.828 120.400 -0.000 0.000 2.551 167 D HA 0.012 4.649 4.640 -0.004 0.000 0.223 167 D C 1.018 177.143 176.300 -0.293 0.000 1.144 167 D CA 0.206 54.179 54.000 -0.045 0.000 1.025 167 D CB 0.448 41.302 40.800 0.090 0.000 1.085 167 D HN 0.096 nan 8.370 nan 0.000 0.506 168 K N 1.231 121.143 120.400 -0.813 0.000 2.362 168 K HA -0.050 4.268 4.320 -0.004 0.000 0.200 168 K C 0.928 177.044 176.600 -0.808 0.000 1.046 168 K CA 0.761 56.467 56.287 -0.967 0.000 0.952 168 K CB 0.313 31.985 32.500 -1.379 0.000 0.753 168 K HN 0.537 nan 8.250 nan 0.000 0.466 169 W N -0.064 121.199 121.300 -0.061 0.000 3.127 169 W HA 0.289 4.947 4.660 -0.003 0.000 0.344 169 W C 0.688 177.159 176.519 -0.080 0.000 1.151 169 W CA 0.149 57.451 57.345 -0.071 0.000 1.765 169 W CB 0.228 29.635 29.460 -0.089 0.000 1.085 169 W HN 0.240 nan 8.180 nan 0.000 0.596 170 G N 1.319 110.170 108.800 0.085 0.000 2.160 170 G HA2 -0.345 3.613 3.960 -0.004 0.000 0.251 170 G HA3 -0.345 3.613 3.960 -0.004 0.000 0.251 170 G C 1.287 176.207 174.900 0.033 0.000 1.008 170 G CA 0.602 45.734 45.100 0.052 0.000 0.724 170 G HN 0.307 nan 8.290 nan 0.000 0.514 171 A N -0.497 122.314 122.820 -0.014 0.000 1.892 171 A HA 0.239 4.557 4.320 -0.004 0.000 0.218 171 A C 1.010 178.532 177.584 -0.103 0.000 1.188 171 A CA 1.389 53.340 52.037 -0.143 0.000 0.631 171 A CB -0.311 18.493 19.000 -0.327 0.000 0.822 171 A HN 0.772 nan 8.150 nan 0.000 0.447 172 F N 0.420 120.405 119.950 0.059 0.000 2.471 172 F HA 0.289 4.814 4.527 -0.004 0.000 0.365 172 F C 1.493 177.295 175.800 0.004 0.000 1.095 172 F CA -0.648 57.367 58.000 0.025 0.000 1.174 172 F CB 0.621 39.639 39.000 0.030 0.000 1.105 172 F HN 0.104 nan 8.300 nan 0.000 0.535 173 R N 2.113 122.714 120.500 0.169 0.000 2.161 173 R HA 0.318 4.655 4.340 -0.004 0.000 0.213 173 R C 0.490 176.815 176.300 0.041 0.000 1.055 173 R CA 0.537 56.682 56.100 0.076 0.000 0.996 173 R CB -0.295 30.029 30.300 0.039 0.000 0.901 173 R HN 0.557 nan 8.270 nan 0.000 0.456 174 A N 0.907 123.739 122.820 0.020 0.000 2.569 174 A HA 0.772 5.090 4.320 -0.004 0.000 0.290 174 A C -1.101 176.387 177.584 -0.160 0.000 1.136 174 A CA -0.751 51.244 52.037 -0.070 0.000 0.710 174 A CB 1.713 20.645 19.000 -0.113 0.000 1.303 174 A HN 0.093 nan 8.150 nan 0.000 0.413 175 R N -0.031 120.300 120.500 -0.282 0.000 2.538 175 R HA 0.643 4.981 4.340 -0.004 0.000 0.292 175 R C -1.739 174.036 176.300 -0.875 0.000 1.008 175 R CA -0.342 55.437 56.100 -0.536 0.000 0.896 175 R CB 1.890 31.946 30.300 -0.407 0.000 1.187 175 R HN 0.589 nan 8.270 nan 0.000 0.440 176 L N 3.614 124.249 121.223 -0.980 0.000 2.386 176 L HA 0.637 4.975 4.340 -0.004 0.000 0.271 176 L C -0.914 175.504 176.870 -0.754 0.000 0.993 176 L CA -0.697 53.569 54.840 -0.955 0.000 0.819 176 L CB 1.179 42.537 42.059 -1.168 0.000 1.294 176 L HN 0.423 nan 8.230 nan 0.000 0.414 177 F N -0.238 119.727 119.950 0.025 0.000 2.790 177 F HA 0.507 5.032 4.527 -0.004 0.000 0.386 177 F C 1.435 177.311 175.800 0.127 0.000 1.206 177 F CA -0.960 57.092 58.000 0.086 0.000 1.109 177 F CB 0.457 39.471 39.000 0.025 0.000 1.469 177 F HN 0.341 nan 8.300 nan 0.000 0.513 178 R N 0.216 120.860 120.500 0.240 0.000 2.117 178 R HA -0.195 4.142 4.340 -0.004 0.000 0.243 178 R C 1.309 177.655 176.300 0.077 0.000 1.143 178 R CA 2.239 58.343 56.100 0.006 0.000 0.968 178 R CB -0.211 29.957 30.300 -0.219 0.000 0.863 178 R HN 0.701 nan 8.270 nan 0.000 0.444 179 E N -0.434 119.847 120.200 0.134 0.000 2.333 179 E HA -0.093 4.255 4.350 -0.004 0.000 0.198 179 E C 1.545 178.250 176.600 0.175 0.000 1.007 179 E CA 1.273 57.757 56.400 0.139 0.000 0.845 179 E CB 0.079 29.853 29.700 0.122 0.000 0.766 179 E HN 0.168 nan 8.360 nan 0.000 0.507 180 S N -0.497 115.333 115.700 0.217 0.000 2.503 180 S HA 0.095 4.562 4.470 -0.004 0.000 0.215 180 S C 0.745 175.612 174.600 0.443 0.000 1.003 180 S CA -0.374 57.967 58.200 0.234 0.000 0.910 180 S CB 0.161 63.368 63.200 0.013 0.000 0.790 180 S HN 0.285 nan 8.310 nan 0.000 0.514 181 C N 1.953 121.515 119.300 0.437 0.000 2.649 181 C HA 0.414 4.871 4.460 -0.004 0.000 0.377 181 C C 0.637 175.838 174.990 0.351 0.000 1.321 181 C CA -0.658 58.567 59.018 0.345 0.000 2.368 181 C CB 0.154 28.056 27.740 0.271 0.000 2.597 181 C HN 0.195 nan 8.230 nan 0.000 0.678 182 V N 2.085 122.183 119.914 0.307 0.000 2.384 182 V HA 0.253 4.371 4.120 -0.004 0.000 0.287 182 V C -0.310 175.977 176.094 0.322 0.000 1.020 182 V CA -0.301 62.186 62.300 0.312 0.000 0.850 182 V CB 0.985 32.985 31.823 0.294 0.000 0.987 182 V HN 0.656 nan 8.190 nan 0.000 0.436 183 F N 5.388 125.436 119.950 0.163 0.000 2.466 183 F HA 0.484 5.008 4.527 -0.004 0.000 0.363 183 F C 0.035 175.875 175.800 0.067 0.000 1.109 183 F CA -0.024 57.956 58.000 -0.035 0.000 1.161 183 F CB 0.042 38.965 39.000 -0.128 0.000 1.117 183 F HN 0.664 nan 8.300 nan 0.000 0.539 184 H N 4.762 123.518 119.070 -0.524 0.000 3.096 184 H HA 0.391 4.945 4.556 -0.004 0.000 0.335 184 H C -0.191 174.866 175.328 -0.452 0.000 0.990 184 H CA -0.867 54.993 56.048 -0.313 0.000 1.393 184 H CB 0.548 30.295 29.762 -0.025 0.000 1.742 184 H HN 0.668 nan 8.280 nan 0.000 0.501 185 R N 3.763 123.815 120.500 -0.746 0.000 3.333 185 R HA -0.196 4.142 4.340 -0.004 0.000 0.256 185 R C 0.816 176.793 176.300 -0.539 0.000 1.010 185 R CA 0.962 56.720 56.100 -0.571 0.000 0.680 185 R CB -1.875 28.130 30.300 -0.491 0.000 1.102 185 R HN 1.240 nan 8.270 nan 0.000 0.440 186 G N -0.835 107.462 108.800 -0.839 0.000 2.153 186 G HA2 -0.335 3.623 3.960 -0.004 0.000 0.252 186 G HA3 -0.335 3.623 3.960 -0.004 0.000 0.252 186 G C -0.141 174.395 174.900 -0.607 0.000 0.994 186 G CA 0.462 45.144 45.100 -0.697 0.000 0.698 186 G HN 0.496 nan 8.290 nan 0.000 0.521 187 N N -0.919 117.295 118.700 -0.810 0.000 2.240 187 N HA 0.500 5.237 4.740 -0.004 0.000 0.302 187 N C -1.169 174.135 175.510 -0.343 0.000 1.106 187 N CA -0.602 52.220 53.050 -0.379 0.000 0.778 187 N CB 1.067 39.415 38.487 -0.230 0.000 1.431 187 N HN 0.033 nan 8.380 nan 0.000 0.479 188 Y N 0.651 121.022 120.300 0.118 0.000 2.556 188 Y HA 0.218 4.766 4.550 -0.004 0.000 0.352 188 Y C 0.420 176.282 175.900 -0.063 0.000 1.006 188 Y CA -0.413 57.765 58.100 0.130 0.000 1.277 188 Y CB 0.391 38.941 38.460 0.149 0.000 1.136 188 Y HN 0.077 nan 8.280 nan 0.000 0.523 189 V N 4.659 124.563 119.914 -0.016 0.000 2.498 189 V HA 0.174 4.291 4.120 -0.004 0.000 0.279 189 V C 0.045 176.030 176.094 -0.183 0.000 1.048 189 V CA -1.228 60.929 62.300 -0.239 0.000 0.967 189 V CB 1.068 32.503 31.823 -0.647 0.000 0.988 189 V HN 0.551 nan 8.190 nan 0.000 0.473 190 K N 3.176 123.411 120.400 -0.275 0.000 2.219 190 K HA 0.177 4.495 4.320 -0.004 0.000 0.280 190 K C -0.301 176.288 176.600 -0.019 0.000 1.104 190 K CA -0.283 55.761 56.287 -0.404 0.000 0.925 190 K CB 0.175 32.228 32.500 -0.746 0.000 1.261 190 K HN 0.567 nan 8.250 nan 0.000 0.445 191 D N 4.223 124.735 120.400 0.186 0.000 2.402 191 D HA 0.024 4.662 4.640 -0.004 0.000 0.235 191 D C 0.920 177.417 176.300 0.329 0.000 1.226 191 D CA -0.079 54.162 54.000 0.402 0.000 0.918 191 D CB 0.500 41.591 40.800 0.484 0.000 1.043 191 D HN 0.429 nan 8.370 nan 0.000 0.506 192 L N 2.454 123.745 121.223 0.113 0.000 2.187 192 L HA -0.177 4.161 4.340 -0.004 0.000 0.213 192 L C 2.208 179.034 176.870 -0.074 0.000 1.100 192 L CA 1.134 55.895 54.840 -0.131 0.000 0.765 192 L CB -0.500 41.251 42.059 -0.513 0.000 0.904 192 L HN 0.375 nan 8.230 nan 0.000 0.437 193 S N -0.536 115.202 115.700 0.064 0.000 2.603 193 S HA -0.024 4.443 4.470 -0.004 0.000 0.229 193 S C 1.712 176.450 174.600 0.229 0.000 0.972 193 S CA 0.145 58.451 58.200 0.175 0.000 0.935 193 S CB -0.138 63.244 63.200 0.305 0.000 0.769 193 S HN 0.415 nan 8.310 nan 0.000 0.536 194 R N -0.430 120.210 120.500 0.234 0.000 2.334 194 R HA 0.287 4.625 4.340 -0.004 0.000 0.212 194 R C 0.941 177.394 176.300 0.256 0.000 0.897 194 R CA -0.168 56.106 56.100 0.290 0.000 1.056 194 R CB -0.150 30.303 30.300 0.255 0.000 1.046 194 R HN 0.330 nan 8.270 nan 0.000 0.513 195 L N 0.361 121.645 121.223 0.102 0.000 2.083 195 L HA 0.006 4.344 4.340 -0.004 0.000 0.209 195 L C 1.316 178.067 176.870 -0.199 0.000 1.083 195 L CA 1.915 56.739 54.840 -0.026 0.000 0.752 195 L CB -1.004 41.023 42.059 -0.053 0.000 0.899 195 L HN 0.475 nan 8.230 nan 0.000 0.433 196 G N -0.103 108.411 108.800 -0.477 0.000 2.248 196 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.263 196 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.263 196 G C 0.267 174.854 174.900 -0.523 0.000 1.082 196 G CA 0.416 44.804 45.100 -1.187 0.000 0.863 196 G HN 0.358 nan 8.290 nan 0.000 0.495 197 R N -0.363 119.960 120.500 -0.295 0.000 2.744 197 R HA 0.512 4.850 4.340 -0.004 0.000 0.279 197 R C -0.847 175.384 176.300 -0.115 0.000 0.977 197 R CA -0.887 55.110 56.100 -0.171 0.000 0.906 197 R CB 1.089 31.315 30.300 -0.124 0.000 1.197 197 R HN 0.142 nan 8.270 nan 0.000 0.463 198 D N 3.198 123.550 120.400 -0.081 0.000 2.371 198 D HA 0.020 4.657 4.640 -0.004 0.000 0.256 198 D C 0.940 177.213 176.300 -0.045 0.000 1.193 198 D CA 0.272 54.246 54.000 -0.043 0.000 0.881 198 D CB 0.996 41.776 40.800 -0.033 0.000 1.143 198 D HN 0.523 nan 8.370 nan 0.000 0.473 199 L N 3.820 125.041 121.223 -0.005 0.000 2.265 199 L HA -0.148 4.190 4.340 -0.004 0.000 0.215 199 L C 2.239 179.014 176.870 -0.159 0.000 1.117 199 L CA 0.805 55.638 54.840 -0.012 0.000 0.782 199 L CB -0.096 42.045 42.059 0.138 0.000 0.914 199 L HN 0.312 nan 8.230 nan 0.000 0.441 200 R N -0.018 120.408 120.500 -0.123 0.000 2.189 200 R HA -0.038 4.300 4.340 -0.004 0.000 0.223 200 R C 0.918 177.072 176.300 -0.244 0.000 1.092 200 R CA 0.741 56.682 56.100 -0.266 0.000 0.989 200 R CB -0.087 30.181 30.300 -0.053 0.000 0.876 200 R HN 0.212 nan 8.270 nan 0.000 0.457 201 R N 0.625 121.035 120.500 -0.148 0.000 2.935 201 R HA 0.280 4.618 4.340 -0.004 0.000 0.354 201 R C -0.947 175.290 176.300 -0.104 0.000 1.206 201 R CA -0.058 55.979 56.100 -0.105 0.000 1.082 201 R CB 0.797 31.064 30.300 -0.055 0.000 1.431 201 R HN -0.047 nan 8.270 nan 0.000 0.582 202 V N 1.885 121.706 119.914 -0.155 0.000 2.638 202 V HA 0.502 4.619 4.120 -0.004 0.000 0.306 202 V C -0.256 175.748 176.094 -0.151 0.000 1.052 202 V CA -0.785 61.435 62.300 -0.133 0.000 0.885 202 V CB 2.787 34.541 31.823 -0.115 0.000 0.999 202 V HN 0.194 nan 8.190 nan 0.000 0.424 203 L N 4.796 125.937 121.223 -0.136 0.000 2.354 203 L HA 0.686 5.024 4.340 -0.004 0.000 0.269 203 L C -0.746 176.087 176.870 -0.062 0.000 1.005 203 L CA -0.631 54.145 54.840 -0.107 0.000 0.819 203 L CB 2.487 44.479 42.059 -0.112 0.000 1.311 203 L HN 0.555 nan 8.230 nan 0.000 0.423 204 I N 2.540 123.086 120.570 -0.040 0.000 2.389 204 I HA 0.393 4.561 4.170 -0.004 0.000 0.288 204 I C -1.381 174.760 176.117 0.040 0.000 0.999 204 I CA -0.743 60.558 61.300 0.003 0.000 1.129 204 I CB 1.755 39.763 38.000 0.012 0.000 1.288 204 I HN 0.442 nan 8.210 nan 0.000 0.444 205 L N 8.459 129.751 121.223 0.115 0.000 2.276 205 L HA 0.614 4.952 4.340 -0.004 0.000 0.286 205 L C -1.225 175.745 176.870 0.166 0.000 1.024 205 L CA 0.352 55.299 54.840 0.179 0.000 0.826 205 L CB 0.749 42.952 42.059 0.240 0.000 1.211 205 L HN 0.560 nan 8.230 nan 0.000 0.422 206 D N 2.576 123.097 120.400 0.202 0.000 2.927 206 D HA 0.161 4.798 4.640 -0.004 0.000 0.219 206 D C 0.299 176.725 176.300 0.210 0.000 1.248 206 D CA -0.242 53.881 54.000 0.206 0.000 0.861 206 D CB 1.553 42.509 40.800 0.260 0.000 1.677 206 D HN 0.632 nan 8.370 nan 0.000 0.511 207 N N 0.775 119.545 118.700 0.118 0.000 2.457 207 N HA -0.092 4.645 4.740 -0.004 0.000 0.180 207 N C 0.086 175.634 175.510 0.062 0.000 1.050 207 N CA 0.050 53.151 53.050 0.084 0.000 0.906 207 N CB 0.177 38.683 38.487 0.032 0.000 0.968 207 N HN 0.230 nan 8.380 nan 0.000 0.445 208 S N -0.214 115.499 115.700 0.022 0.000 2.498 208 S HA 0.472 4.939 4.470 -0.004 0.000 0.317 208 S C -2.252 172.169 174.600 -0.299 0.000 1.090 208 S CA -1.285 56.872 58.200 -0.072 0.000 1.089 208 S CB 2.549 65.714 63.200 -0.059 0.000 0.997 208 S HN -0.250 nan 8.310 nan 0.000 0.470 209 P HA -0.118 nan 4.420 nan 0.000 0.218 209 P C 1.549 178.401 177.300 -0.747 0.000 1.146 209 P CA 1.680 64.295 63.100 -0.808 0.000 0.813 209 P CB -0.038 31.498 31.700 -0.274 0.000 0.778 210 A N -0.891 121.692 122.820 -0.396 0.000 2.019 210 A HA -0.179 4.139 4.320 -0.004 0.000 0.219 210 A C 2.305 179.699 177.584 -0.316 0.000 1.164 210 A CA 1.931 53.796 52.037 -0.286 0.000 0.644 210 A CB -1.409 17.491 19.000 -0.168 0.000 0.805 210 A HN 0.140 nan 8.150 nan 0.000 0.449 211 S N -1.125 114.365 115.700 -0.350 0.000 2.399 211 S HA -0.120 4.348 4.470 -0.004 0.000 0.231 211 S C 1.007 175.503 174.600 -0.174 0.000 1.022 211 S CA 1.474 59.532 58.200 -0.236 0.000 0.983 211 S CB -0.398 62.723 63.200 -0.132 0.000 0.803 211 S HN 0.945 nan 8.310 nan 0.000 0.480 212 Y N -0.599 119.655 120.300 -0.076 0.000 2.699 212 Y HA 0.557 5.105 4.550 -0.003 0.000 0.282 212 Y C 1.074 176.975 175.900 0.001 0.000 1.058 212 Y CA -1.003 57.092 58.100 -0.008 0.000 1.194 212 Y CB -1.189 37.306 38.460 0.059 0.000 1.193 212 Y HN -0.010 nan 8.280 nan 0.000 0.562 213 V N -3.007 116.851 119.914 -0.094 0.000 2.469 213 V HA -0.238 3.879 4.120 -0.004 0.000 0.251 213 V C 1.567 177.752 176.094 0.151 0.000 1.064 213 V CA 1.534 63.823 62.300 -0.019 0.000 1.066 213 V CB -0.895 30.873 31.823 -0.092 0.000 0.667 213 V HN 0.328 nan 8.190 nan 0.000 0.461 214 F N 1.159 121.099 119.950 -0.016 0.000 2.661 214 F HA 0.215 4.740 4.527 -0.004 0.000 0.298 214 F C 1.115 176.611 175.800 -0.507 0.000 1.137 214 F CA 0.331 58.182 58.000 -0.248 0.000 1.454 214 F CB -1.047 37.777 39.000 -0.294 0.000 1.103 214 F HN 0.444 nan 8.300 nan 0.000 0.577 215 H N -1.566 117.678 119.070 0.290 0.000 2.946 215 H HA 0.185 4.739 4.556 -0.004 0.000 0.217 215 H C -1.915 173.536 175.328 0.204 0.000 1.393 215 H CA -1.041 55.143 56.048 0.227 0.000 1.306 215 H CB 0.298 30.189 29.762 0.214 0.000 2.062 215 H HN -0.178 nan 8.280 nan 0.000 0.520 216 P HA -0.090 nan 4.420 nan 0.000 0.230 216 P C 0.453 177.826 177.300 0.120 0.000 1.158 216 P CA 1.007 64.264 63.100 0.261 0.000 0.769 216 P CB 0.640 32.481 31.700 0.234 0.000 0.807 217 D N -0.602 119.893 120.400 0.158 0.000 2.339 217 D HA 0.030 4.667 4.640 -0.004 0.000 0.217 217 D C 0.853 177.319 176.300 0.276 0.000 1.050 217 D CA 0.334 54.444 54.000 0.183 0.000 0.856 217 D CB -0.295 40.581 40.800 0.127 0.000 0.922 217 D HN 0.199 nan 8.370 nan 0.000 0.518 218 N N 0.177 119.000 118.700 0.205 0.000 2.336 218 N HA 0.105 4.843 4.740 -0.004 0.000 0.189 218 N C 0.147 175.608 175.510 -0.082 0.000 1.113 218 N CA -0.070 53.020 53.050 0.067 0.000 0.858 218 N CB 0.678 39.203 38.487 0.063 0.000 0.970 218 N HN -0.007 nan 8.380 nan 0.000 0.471 219 A N 0.396 123.097 122.820 -0.199 0.000 2.309 219 A HA 0.491 4.808 4.320 -0.004 0.000 0.298 219 A C -0.301 177.177 177.584 -0.177 0.000 1.165 219 A CA -0.432 51.346 52.037 -0.431 0.000 0.821 219 A CB 0.659 18.958 19.000 -1.168 0.000 1.102 219 A HN 0.012 nan 8.150 nan 0.000 0.500 220 V N 5.731 125.596 119.914 -0.083 0.000 2.294 220 V HA 0.298 4.415 4.120 -0.004 0.000 0.272 220 V C -2.113 174.005 176.094 0.040 0.000 1.027 220 V CA -1.394 60.924 62.300 0.030 0.000 0.823 220 V CB 0.903 32.799 31.823 0.123 0.000 1.030 220 V HN 0.841 nan 8.190 nan 0.000 0.457 221 P HA 0.234 nan 4.420 nan 0.000 0.271 221 P C -0.656 176.689 177.300 0.076 0.000 1.216 221 P CA 0.161 63.313 63.100 0.088 0.000 0.771 221 P CB 2.068 33.819 31.700 0.086 0.000 0.864 222 V N 2.647 122.623 119.914 0.102 0.000 2.735 222 V HA 0.650 4.767 4.120 -0.004 0.000 0.310 222 V C -0.291 175.846 176.094 0.072 0.000 1.061 222 V CA -1.012 61.333 62.300 0.074 0.000 0.913 222 V CB 1.985 33.849 31.823 0.068 0.000 1.005 222 V HN 0.780 nan 8.190 nan 0.000 0.428 223 A N 4.222 127.080 122.820 0.064 0.000 2.407 223 A HA 0.586 4.904 4.320 -0.004 0.000 0.248 223 A C 0.552 178.176 177.584 0.066 0.000 1.082 223 A CA 0.056 52.137 52.037 0.073 0.000 0.785 223 A CB 0.153 19.202 19.000 0.083 0.000 1.020 223 A HN 1.036 nan 8.150 nan 0.000 0.489 224 S N 0.577 116.305 115.700 0.046 0.000 2.537 224 S HA 0.183 4.651 4.470 -0.004 0.000 0.286 224 S C -0.598 173.921 174.600 -0.135 0.000 1.299 224 S CA 0.356 58.506 58.200 -0.083 0.000 1.067 224 S CB 0.024 63.182 63.200 -0.069 0.000 0.864 224 S HN 0.630 nan 8.310 nan 0.000 0.494 225 W N 3.918 124.919 121.300 -0.498 0.000 2.632 225 W HA 0.610 5.268 4.660 -0.003 0.000 0.328 225 W C -0.820 175.268 176.519 -0.718 0.000 1.044 225 W CA -0.897 56.214 57.345 -0.390 0.000 1.225 225 W CB 0.618 29.974 29.460 -0.174 0.000 1.396 225 W HN 0.653 nan 8.180 nan 0.000 0.499 226 F N 1.569 120.871 119.950 -1.079 0.000 2.463 226 F HA 0.150 4.674 4.527 -0.004 0.000 0.271 226 F C 1.411 176.352 175.800 -1.433 0.000 0.888 226 F CA 0.485 57.785 58.000 -1.166 0.000 1.149 226 F CB 0.218 38.722 39.000 -0.827 0.000 1.071 226 F HN 0.277 nan 8.300 nan 0.000 0.802 227 D N -2.429 117.217 120.400 -1.257 0.000 2.601 227 D HA 0.044 4.681 4.640 -0.004 0.000 0.350 227 D C -0.462 175.662 176.300 -0.293 0.000 1.386 227 D CA -0.147 53.367 54.000 -0.809 0.000 0.929 227 D CB -1.634 38.992 40.800 -0.289 0.000 1.456 227 D HN 0.024 nan 8.370 nan 0.000 0.430 228 N N 1.409 119.953 118.700 -0.260 0.000 2.416 228 N HA 0.010 4.748 4.740 -0.004 0.000 0.271 228 N C 0.668 176.445 175.510 0.446 0.000 1.245 228 N CA 0.110 53.247 53.050 0.145 0.000 0.940 228 N CB 0.467 39.040 38.487 0.143 0.000 1.175 228 N HN -0.016 nan 8.380 nan 0.000 0.483 229 M N 1.552 121.313 119.600 0.269 0.000 2.633 229 M HA 0.017 4.494 4.480 -0.004 0.000 0.226 229 M C 0.714 177.092 176.300 0.130 0.000 1.137 229 M CA 0.332 55.767 55.300 0.225 0.000 1.020 229 M CB -1.127 31.558 32.600 0.143 0.000 1.675 229 M HN 0.607 nan 8.290 nan 0.000 0.500 230 S N -2.253 113.534 115.700 0.145 0.000 2.602 230 S HA 0.143 4.611 4.470 -0.004 0.000 0.240 230 S C 0.304 174.980 174.600 0.125 0.000 0.992 230 S CA -0.735 57.527 58.200 0.103 0.000 0.971 230 S CB 0.468 63.717 63.200 0.082 0.000 0.855 230 S HN 0.402 nan 8.310 nan 0.000 0.481 231 D N 2.626 123.126 120.400 0.168 0.000 2.389 231 D HA 0.126 4.764 4.640 -0.004 0.000 0.247 231 D C 0.433 176.812 176.300 0.132 0.000 1.128 231 D CA 0.630 54.725 54.000 0.159 0.000 0.884 231 D CB 1.279 42.211 40.800 0.220 0.000 1.194 231 D HN 0.363 nan 8.370 nan 0.000 0.441 232 T N -0.206 114.429 114.554 0.135 0.000 3.209 232 T HA 0.128 4.476 4.350 -0.004 0.000 0.295 232 T C 1.120 175.892 174.700 0.121 0.000 0.977 232 T CA -0.493 61.706 62.100 0.165 0.000 0.922 232 T CB 0.342 69.264 68.868 0.090 0.000 1.152 232 T HN 0.394 nan 8.240 nan 0.000 0.527 233 E N 1.210 121.454 120.200 0.074 0.000 2.118 233 E HA -0.029 4.319 4.350 -0.004 0.000 0.195 233 E C 1.689 178.301 176.600 0.019 0.000 0.992 233 E CA 1.028 57.453 56.400 0.041 0.000 0.804 233 E CB -0.144 29.569 29.700 0.021 0.000 0.741 233 E HN 0.553 nan 8.360 nan 0.000 0.458 234 L N -0.388 120.811 121.223 -0.039 0.000 2.109 234 L HA -0.164 4.174 4.340 -0.004 0.000 0.207 234 L C 2.530 179.477 176.870 0.128 0.000 1.086 234 L CA 1.052 55.803 54.840 -0.148 0.000 0.760 234 L CB -0.464 41.367 42.059 -0.380 0.000 0.910 234 L HN 0.211 nan 8.230 nan 0.000 0.437 235 H N 0.490 119.560 119.070 -0.001 0.000 2.293 235 H HA -0.183 4.371 4.556 -0.004 0.000 0.300 235 H C 1.735 177.070 175.328 0.011 0.000 1.082 235 H CA 2.014 58.014 56.048 -0.081 0.000 1.308 235 H CB 0.109 29.599 29.762 -0.453 0.000 1.375 235 H HN 0.180 nan 8.280 nan 0.000 0.495 236 D N -0.037 120.407 120.400 0.073 0.000 2.310 236 D HA -0.096 4.542 4.640 -0.004 0.000 0.212 236 D C 2.046 178.378 176.300 0.054 0.000 0.965 236 D CA 0.587 54.610 54.000 0.038 0.000 0.879 236 D CB -0.036 40.805 40.800 0.069 0.000 0.921 236 D HN 0.435 nan 8.370 nan 0.000 0.510 237 L N -0.043 121.265 121.223 0.143 0.000 2.341 237 L HA 0.039 4.377 4.340 -0.004 0.000 0.214 237 L C 2.244 179.357 176.870 0.405 0.000 1.115 237 L CA 0.078 55.078 54.840 0.266 0.000 0.820 237 L CB 0.051 42.363 42.059 0.422 0.000 0.944 237 L HN 0.018 nan 8.230 nan 0.000 0.452 238 L N 0.047 121.458 121.223 0.314 0.000 2.012 238 L HA -0.172 4.166 4.340 -0.004 0.000 0.210 238 L C -0.168 176.810 176.870 0.180 0.000 1.073 238 L CA 1.526 56.527 54.840 0.268 0.000 0.748 238 L CB -1.708 40.396 42.059 0.075 0.000 0.891 238 L HN 0.198 nan 8.230 nan 0.000 0.431 239 P HA -0.274 nan 4.420 nan 0.000 0.217 239 P C 1.580 178.959 177.300 0.131 0.000 1.162 239 P CA 1.656 64.800 63.100 0.075 0.000 0.901 239 P CB -0.136 31.592 31.700 0.048 0.000 0.793 240 F N -1.025 118.907 119.950 -0.030 0.000 2.095 240 F HA -0.202 4.323 4.527 -0.004 0.000 0.298 240 F C 2.053 177.803 175.800 -0.085 0.000 1.104 240 F CA 1.487 59.420 58.000 -0.112 0.000 1.232 240 F CB -1.045 37.812 39.000 -0.239 0.000 0.987 240 F HN -0.207 nan 8.300 nan 0.000 0.475 241 F N 0.544 120.534 119.950 0.067 0.000 2.186 241 F HA -0.098 4.426 4.527 -0.005 0.000 0.299 241 F C 2.446 178.296 175.800 0.083 0.000 1.090 241 F CA 1.520 59.573 58.000 0.088 0.000 1.307 241 F CB -1.008 38.131 39.000 0.231 0.000 1.019 241 F HN -0.024 nan 8.300 nan 0.000 0.489 242 E N 0.255 120.554 120.200 0.165 0.000 2.038 242 E HA -0.285 4.063 4.350 -0.004 0.000 0.195 242 E C 2.286 178.865 176.600 -0.034 0.000 1.000 242 E CA 1.730 58.135 56.400 0.009 0.000 0.803 242 E CB -0.299 29.397 29.700 -0.006 0.000 0.750 242 E HN 0.452 nan 8.360 nan 0.000 0.448 243 Q N 0.094 119.868 119.800 -0.044 0.000 2.014 243 Q HA -0.226 4.111 4.340 -0.004 0.000 0.207 243 Q C 2.279 178.210 176.000 -0.114 0.000 0.993 243 Q CA 1.889 57.643 55.803 -0.081 0.000 0.850 243 Q CB -0.286 28.403 28.738 -0.082 0.000 0.916 243 Q HN 0.360 nan 8.270 nan 0.000 0.417 244 L N 1.068 122.176 121.223 -0.190 0.000 2.127 244 L HA -0.191 4.147 4.340 -0.004 0.000 0.211 244 L C 2.769 179.670 176.870 0.053 0.000 1.089 244 L CA 1.318 56.075 54.840 -0.139 0.000 0.757 244 L CB -0.575 41.329 42.059 -0.258 0.000 0.899 244 L HN 0.391 nan 8.230 nan 0.000 0.434 245 S N -0.227 115.524 115.700 0.084 0.000 2.419 245 S HA -0.241 4.227 4.470 -0.004 0.000 0.235 245 S C 2.002 176.546 174.600 -0.093 0.000 1.019 245 S CA 1.167 59.312 58.200 -0.093 0.000 0.982 245 S CB -0.285 62.631 63.200 -0.472 0.000 0.789 245 S HN 0.378 nan 8.310 nan 0.000 0.490 246 R N 0.804 121.261 120.500 -0.072 0.000 2.312 246 R HA 0.309 4.647 4.340 -0.004 0.000 0.205 246 R C 0.618 176.890 176.300 -0.046 0.000 0.904 246 R CA 0.379 56.439 56.100 -0.066 0.000 1.052 246 R CB 0.528 30.789 30.300 -0.065 0.000 1.014 246 R HN 0.558 nan 8.270 nan 0.000 0.503 247 V N -1.323 118.568 119.914 -0.039 0.000 2.953 247 V HA 0.176 4.293 4.120 -0.004 0.000 0.304 247 V C 0.363 176.440 176.094 -0.029 0.000 1.073 247 V CA -0.322 61.958 62.300 -0.034 0.000 1.064 247 V CB 1.481 33.280 31.823 -0.041 0.000 1.047 247 V HN -0.039 nan 8.190 nan 0.000 0.478 248 D N 0.441 120.827 120.400 -0.023 0.000 2.249 248 D HA 0.122 4.760 4.640 -0.004 0.000 0.205 248 D C 0.100 176.383 176.300 -0.028 0.000 0.962 248 D CA 1.541 55.528 54.000 -0.020 0.000 0.860 248 D CB 0.130 40.924 40.800 -0.010 0.000 0.955 248 D HN 0.843 nan 8.370 nan 0.000 0.505 249 D N -0.708 119.673 120.400 -0.032 0.000 2.616 249 D HA 0.018 4.656 4.640 -0.004 0.000 0.238 249 D C 1.235 177.488 176.300 -0.080 0.000 1.354 249 D CA -0.418 53.553 54.000 -0.048 0.000 0.970 249 D CB 1.714 42.524 40.800 0.017 0.000 1.369 249 D HN -0.109 nan 8.370 nan 0.000 0.585 250 V N 3.021 122.819 119.914 -0.194 0.000 2.594 250 V HA -0.192 3.925 4.120 -0.004 0.000 0.253 250 V C 1.546 177.575 176.094 -0.108 0.000 1.069 250 V CA 1.227 63.406 62.300 -0.201 0.000 1.082 250 V CB -1.162 30.493 31.823 -0.281 0.000 0.680 250 V HN 0.477 nan 8.190 nan 0.000 0.469 251 Y N 2.631 122.936 120.300 0.007 0.000 2.352 251 Y HA -0.052 4.496 4.550 -0.004 0.000 0.292 251 Y C 3.044 178.953 175.900 0.016 0.000 1.136 251 Y CA 0.957 59.067 58.100 0.016 0.000 1.227 251 Y CB -1.126 37.347 38.460 0.021 0.000 0.991 251 Y HN 0.553 nan 8.280 nan 0.000 0.545 252 S N -1.337 114.448 115.700 0.143 0.000 2.469 252 S HA -0.099 4.369 4.470 -0.004 0.000 0.238 252 S C 1.673 176.316 174.600 0.071 0.000 0.998 252 S CA 1.360 59.613 58.200 0.088 0.000 0.957 252 S CB -0.826 62.405 63.200 0.052 0.000 0.764 252 S HN 0.192 nan 8.310 nan 0.000 0.514 253 V N 0.180 120.137 119.914 0.072 0.000 3.151 253 V HA 0.312 4.430 4.120 -0.004 0.000 0.241 253 V C 2.023 178.190 176.094 0.123 0.000 1.173 253 V CA 0.444 62.790 62.300 0.078 0.000 1.154 253 V CB -0.204 31.634 31.823 0.024 0.000 0.898 253 V HN 0.397 nan 8.190 nan 0.000 0.473 254 L N -1.220 120.086 121.223 0.138 0.000 2.408 254 L HA 0.374 4.712 4.340 -0.004 0.000 0.215 254 L C 0.995 177.956 176.870 0.151 0.000 1.081 254 L CA 0.438 55.374 54.840 0.160 0.000 0.840 254 L CB 0.183 42.342 42.059 0.166 0.000 1.002 254 L HN 0.245 nan 8.230 nan 0.000 0.468 255 R N 0.000 120.601 120.500 0.169 0.000 2.786 255 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 255 R CA 0.000 56.153 56.100 0.088 0.000 0.921 255 R CB 0.000 30.329 30.300 0.049 0.000 0.687 255 R HN 0.000 nan 8.270 nan 0.000 0.535