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 1qxo_1_B DATA FIRST_RESID 2 DATA SEQUENCE RYLTAGESHG PRLTAIIEGI PAGLPLTAED INEDLRRRQG GYGRGGRXKI DATA SEQUENCE ENDQVVFTSG VRHGKTTGAP ITXDVINKDH QKWLDIXSAE DIEDRLKSKR DATA SEQUENCE KITHPRPGHA DLVGGIKYRF DDLRNSLERS SARETTXRVA VGAVAKRLLA DATA SEQUENCE ELDXEIANHV VVFGGKEIDV PENLTVAEIK QRAAQSEVSI VNQEREQEIK DATA SEQUENCE DYIDQIKRDG DTIGGVVETV VGGVPVGLGS YVQWDRKLDA RLAQAVVSIN DATA SEQUENCE AFKGVEFGLG FEAGYRKGSQ VXDEILWSKE DGYTRRTNNL GGFEGGXTNG DATA SEQUENCE QPIVVRGVXK PIPTLYKPLX SVDIETHEPY KATVERSDPT ALPAAGXVXE DATA SEQUENCE AVVATVLAQE ILEKFSSDNL EELKEAVAKH RDYTKNY 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.389 176.300 0.148 0.000 0.893 2 R CA 0.000 56.130 56.100 0.051 0.000 0.921 2 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 3 Y N -0.863 119.436 120.300 -0.002 0.000 2.689 3 Y HA 0.774 5.325 4.550 0.002 0.000 0.333 3 Y C -1.895 174.004 175.900 -0.002 0.000 1.208 3 Y CA -1.391 56.709 58.100 0.000 0.000 1.055 3 Y CB 1.552 40.014 38.460 0.003 0.000 1.304 3 Y HN 0.530 nan 8.280 nan 0.000 0.455 4 L N 2.038 123.347 121.223 0.142 0.000 2.401 4 L HA 0.758 5.098 4.340 -0.001 0.000 0.266 4 L C -0.602 176.353 176.870 0.141 0.000 0.991 4 L CA -0.904 53.976 54.840 0.068 0.000 0.818 4 L CB 2.859 44.927 42.059 0.016 0.000 1.321 4 L HN 0.971 nan 8.230 nan 0.000 0.413 5 T N -0.381 114.241 114.554 0.112 0.000 2.918 5 T HA 0.928 5.277 4.350 -0.001 0.000 0.286 5 T C -0.507 174.210 174.700 0.028 0.000 1.026 5 T CA -0.658 61.488 62.100 0.077 0.000 1.031 5 T CB 2.363 71.277 68.868 0.078 0.000 1.046 5 T HN 0.792 nan 8.240 nan 0.000 0.479 6 A N 0.339 123.162 122.820 0.005 0.000 2.606 6 A HA 1.010 5.330 4.320 -0.001 0.000 0.293 6 A C 0.016 177.577 177.584 -0.038 0.000 1.082 6 A CA -0.353 51.674 52.037 -0.016 0.000 0.685 6 A CB 1.221 20.212 19.000 -0.015 0.000 1.284 6 A HN 2.351 nan 8.150 nan 0.000 0.408 7 G N 0.289 109.056 108.800 -0.055 0.000 2.402 7 G HA2 0.472 4.431 3.960 -0.001 0.000 0.666 7 G HA3 0.472 4.431 3.960 -0.001 0.000 0.666 7 G C -1.512 173.328 174.900 -0.101 0.000 1.402 7 G CA -0.747 44.303 45.100 -0.082 0.000 0.920 7 G HN 0.848 nan 8.290 nan 0.000 0.651 8 E N 0.133 120.253 120.200 -0.133 0.000 2.221 8 E HA 0.695 5.045 4.350 -0.001 0.000 0.268 8 E C 1.214 177.666 176.600 -0.247 0.000 0.933 8 E CA -0.074 56.224 56.400 -0.170 0.000 0.809 8 E CB 1.771 31.374 29.700 -0.163 0.000 1.190 8 E HN 0.493 nan 8.360 nan 0.000 0.406 9 S N 1.296 116.784 115.700 -0.353 0.000 2.365 9 S HA -0.228 4.241 4.470 -0.001 0.000 0.225 9 S C 0.592 174.753 174.600 -0.732 0.000 1.039 9 S CA 1.720 59.586 58.200 -0.557 0.000 1.033 9 S CB -0.219 62.507 63.200 -0.791 0.000 0.887 9 S HN 0.594 nan 8.310 nan 0.000 0.447 10 H N -0.005 118.825 119.070 -0.401 0.000 2.505 10 H HA 0.453 5.009 4.556 -0.000 0.000 0.286 10 H C 0.894 176.124 175.328 -0.163 0.000 1.072 10 H CA -0.079 55.639 56.048 -0.551 0.000 1.141 10 H CB 0.202 29.050 29.762 -1.523 0.000 1.550 10 H HN 0.387 nan 8.280 nan 0.000 0.547 11 G N 1.211 109.941 108.800 -0.116 0.000 2.563 11 G HA2 0.082 4.042 3.960 -0.001 0.000 0.283 11 G HA3 0.082 4.042 3.960 -0.001 0.000 0.283 11 G C -1.305 173.302 174.900 -0.488 0.000 1.309 11 G CA -1.279 43.702 45.100 -0.198 0.000 1.022 11 G HN -0.027 nan 8.290 nan 0.000 0.501 12 P HA 0.020 nan 4.420 nan 0.000 0.217 12 P C 0.394 177.545 177.300 -0.249 0.000 1.151 12 P CA 1.112 63.810 63.100 -0.670 0.000 0.828 12 P CB 0.124 31.526 31.700 -0.497 0.000 0.788 13 R N -2.655 117.726 120.500 -0.198 0.000 2.741 13 R HA 0.560 4.899 4.340 -0.001 0.000 0.276 13 R C -1.338 174.899 176.300 -0.105 0.000 1.028 13 R CA -0.935 55.094 56.100 -0.118 0.000 0.865 13 R CB 0.287 30.535 30.300 -0.086 0.000 1.268 13 R HN -0.202 nan 8.270 nan 0.000 0.475 14 L N 0.583 121.757 121.223 -0.083 0.000 2.344 14 L HA 0.726 5.066 4.340 -0.001 0.000 0.272 14 L C -0.447 176.391 176.870 -0.054 0.000 1.035 14 L CA -0.869 53.929 54.840 -0.070 0.000 0.807 14 L CB 2.241 44.260 42.059 -0.066 0.000 1.237 14 L HN 0.763 nan 8.230 nan 0.000 0.442 15 T N 0.628 115.159 114.554 -0.039 0.000 2.916 15 T HA 0.751 5.101 4.350 -0.001 0.000 0.305 15 T C -1.086 173.613 174.700 -0.002 0.000 1.119 15 T CA -0.646 61.441 62.100 -0.022 0.000 1.008 15 T CB 2.194 71.052 68.868 -0.018 0.000 1.129 15 T HN 0.728 nan 8.240 nan 0.000 0.480 16 A N 2.191 125.018 122.820 0.012 0.000 2.486 16 A HA 0.890 5.209 4.320 -0.001 0.000 0.300 16 A C -1.384 176.234 177.584 0.056 0.000 1.048 16 A CA -0.685 51.377 52.037 0.041 0.000 0.696 16 A CB 1.018 20.039 19.000 0.035 0.000 1.278 16 A HN 0.802 nan 8.150 nan 0.000 0.405 17 I N 2.209 122.826 120.570 0.079 0.000 2.436 17 I HA 0.433 4.603 4.170 -0.001 0.000 0.289 17 I C -0.864 175.323 176.117 0.117 0.000 1.010 17 I CA -0.358 60.990 61.300 0.080 0.000 1.098 17 I CB 1.828 39.863 38.000 0.058 0.000 1.266 17 I HN 0.507 nan 8.210 nan 0.000 0.434 18 I N 5.588 126.217 120.570 0.099 0.000 2.404 18 I HA 0.364 4.534 4.170 -0.001 0.000 0.293 18 I C -0.148 176.017 176.117 0.079 0.000 0.992 18 I CA -0.529 60.842 61.300 0.117 0.000 1.149 18 I CB 1.635 39.679 38.000 0.073 0.000 1.315 18 I HN 0.497 nan 8.210 nan 0.000 0.446 19 E N 4.541 124.788 120.200 0.080 0.000 2.176 19 E HA 0.486 4.835 4.350 -0.001 0.000 0.267 19 E C 0.363 176.989 176.600 0.042 0.000 0.893 19 E CA -0.245 56.182 56.400 0.045 0.000 0.761 19 E CB 1.806 31.526 29.700 0.033 0.000 1.133 19 E HN 0.854 nan 8.360 nan 0.000 0.409 20 G N 4.634 113.450 108.800 0.025 0.000 2.168 20 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.197 20 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.197 20 G C 0.251 175.163 174.900 0.020 0.000 0.997 20 G CA -0.195 44.917 45.100 0.021 0.000 0.658 20 G HN 0.451 nan 8.290 nan 0.000 0.513 21 I N 2.119 122.697 120.570 0.015 0.000 2.529 21 I HA 0.246 4.416 4.170 -0.001 0.000 0.284 21 I C -1.450 174.666 176.117 -0.003 0.000 1.082 21 I CA -2.041 59.263 61.300 0.007 0.000 1.406 21 I CB 0.394 38.392 38.000 -0.003 0.000 1.405 21 I HN -0.073 nan 8.210 nan 0.000 0.548 22 P HA 0.061 nan 4.420 nan 0.000 0.268 22 P C -0.453 176.837 177.300 -0.018 0.000 1.208 22 P CA -0.301 62.795 63.100 -0.006 0.000 0.777 22 P CB 0.439 32.137 31.700 -0.002 0.000 0.875 23 A N 1.884 124.693 122.820 -0.018 0.000 2.425 23 A HA 0.473 4.792 4.320 -0.001 0.000 0.242 23 A C 1.452 179.021 177.584 -0.024 0.000 1.077 23 A CA 0.577 52.598 52.037 -0.025 0.000 0.781 23 A CB -1.117 17.871 19.000 -0.021 0.000 1.020 23 A HN 0.886 nan 8.150 nan 0.000 0.494 24 G N -0.365 108.418 108.800 -0.030 0.000 2.175 24 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.244 24 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.244 24 G C 0.042 174.926 174.900 -0.026 0.000 0.982 24 G CA 0.292 45.377 45.100 -0.025 0.000 0.641 24 G HN 1.586 nan 8.290 nan 0.000 0.527 25 L N 2.503 123.706 121.223 -0.033 0.000 2.313 25 L HA 0.646 4.986 4.340 -0.001 0.000 0.282 25 L C -1.968 174.878 176.870 -0.040 0.000 1.092 25 L CA -2.128 52.693 54.840 -0.032 0.000 0.831 25 L CB 0.565 42.605 42.059 -0.032 0.000 1.159 25 L HN -0.102 nan 8.230 nan 0.000 0.442 26 P HA 0.215 nan 4.420 nan 0.000 0.264 26 P C -1.440 175.842 177.300 -0.029 0.000 1.193 26 P CA 0.006 63.091 63.100 -0.025 0.000 0.763 26 P CB 0.775 32.469 31.700 -0.010 0.000 0.810 27 L N 3.612 124.809 121.223 -0.044 0.000 2.588 27 L HA 0.568 4.908 4.340 -0.001 0.000 0.263 27 L C -0.607 176.260 176.870 -0.005 0.000 0.935 27 L CA 0.036 54.854 54.840 -0.036 0.000 0.891 27 L CB 1.876 43.862 42.059 -0.121 0.000 1.318 27 L HN 0.496 nan 8.230 nan 0.000 0.409 28 T N 0.912 115.534 114.554 0.114 0.000 2.907 28 T HA 0.753 5.103 4.350 -0.001 0.000 0.290 28 T C 0.923 175.849 174.700 0.377 0.000 1.066 28 T CA -0.179 62.047 62.100 0.209 0.000 1.012 28 T CB 1.561 70.499 68.868 0.118 0.000 1.184 28 T HN 0.732 nan 8.240 nan 0.000 0.522 29 A N 0.213 123.246 122.820 0.355 0.000 1.933 29 A HA -0.050 4.270 4.320 -0.001 0.000 0.218 29 A C 2.140 179.749 177.584 0.041 0.000 1.175 29 A CA 2.144 54.242 52.037 0.103 0.000 0.628 29 A CB -1.172 17.836 19.000 0.013 0.000 0.814 29 A HN 0.971 nan 8.150 nan 0.000 0.444 30 E N 0.762 120.998 120.200 0.061 0.000 2.153 30 E HA -0.182 4.168 4.350 -0.001 0.000 0.194 30 E C 1.250 177.874 176.600 0.039 0.000 0.988 30 E CA 1.544 57.965 56.400 0.035 0.000 0.811 30 E CB -0.307 29.414 29.700 0.035 0.000 0.746 30 E HN 0.551 nan 8.360 nan 0.000 0.466 31 D N -0.004 120.436 120.400 0.067 0.000 2.149 31 D HA -0.157 4.483 4.640 -0.001 0.000 0.198 31 D C 1.726 178.053 176.300 0.045 0.000 0.990 31 D CA 1.009 55.044 54.000 0.059 0.000 0.839 31 D CB -0.007 40.842 40.800 0.081 0.000 0.948 31 D HN 0.297 nan 8.370 nan 0.000 0.460 32 I N 1.098 121.695 120.570 0.044 0.000 2.277 32 I HA -0.128 4.042 4.170 -0.001 0.000 0.243 32 I C 1.833 177.936 176.117 -0.025 0.000 1.094 32 I CA 0.688 61.987 61.300 -0.001 0.000 1.393 32 I CB -1.210 36.753 38.000 -0.063 0.000 1.078 32 I HN -0.068 nan 8.210 nan 0.000 0.417 33 N N 1.524 120.205 118.700 -0.033 0.000 2.149 33 N HA -0.198 4.542 4.740 -0.001 0.000 0.188 33 N C 1.686 177.188 175.510 -0.013 0.000 1.019 33 N CA 1.139 54.170 53.050 -0.032 0.000 0.857 33 N CB -0.307 38.162 38.487 -0.030 0.000 0.997 33 N HN 0.496 nan 8.380 nan 0.000 0.426 34 E N 0.278 120.477 120.200 -0.002 0.000 2.118 34 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 34 E C 0.785 177.388 176.600 0.004 0.000 0.992 34 E CA 1.142 57.544 56.400 0.005 0.000 0.804 34 E CB -0.040 29.667 29.700 0.010 0.000 0.741 34 E HN 0.360 nan 8.360 nan 0.000 0.458 35 D N 0.224 120.624 120.400 -0.001 0.000 2.213 35 D HA -0.011 4.628 4.640 -0.001 0.000 0.205 35 D C 2.003 178.300 176.300 -0.006 0.000 0.961 35 D CA 0.429 54.429 54.000 -0.001 0.000 0.853 35 D CB -0.010 40.788 40.800 -0.004 0.000 0.967 35 D HN 0.115 nan 8.370 nan 0.000 0.496 36 L N 0.426 121.640 121.223 -0.016 0.000 2.046 36 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 36 L C 2.487 179.352 176.870 -0.008 0.000 1.077 36 L CA 1.140 55.968 54.840 -0.019 0.000 0.747 36 L CB -0.304 41.735 42.059 -0.034 0.000 0.896 36 L HN -0.032 nan 8.230 nan 0.000 0.432 37 R N 0.038 120.536 120.500 -0.004 0.000 2.073 37 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 37 R C 2.448 178.755 176.300 0.013 0.000 1.134 37 R CA 1.223 57.326 56.100 0.005 0.000 0.952 37 R CB -0.327 29.977 30.300 0.007 0.000 0.850 37 R HN 0.358 nan 8.270 nan 0.000 0.433 38 R N 0.268 120.777 120.500 0.015 0.000 2.105 38 R HA -0.132 4.207 4.340 -0.001 0.000 0.239 38 R C 2.373 178.688 176.300 0.025 0.000 1.135 38 R CA 1.298 57.413 56.100 0.024 0.000 0.967 38 R CB -0.326 29.988 30.300 0.025 0.000 0.861 38 R HN 0.174 nan 8.270 nan 0.000 0.442 39 R N 1.036 121.546 120.500 0.017 0.000 2.148 39 R HA -0.115 4.225 4.340 -0.001 0.000 0.227 39 R C 1.678 177.990 176.300 0.020 0.000 1.103 39 R CA 1.294 57.405 56.100 0.017 0.000 0.983 39 R CB 0.126 30.428 30.300 0.005 0.000 0.874 39 R HN 0.366 nan 8.270 nan 0.000 0.451 40 Q N -0.663 119.147 119.800 0.016 0.000 2.451 40 Q HA 0.061 4.401 4.340 -0.001 0.000 0.206 40 Q C 0.702 176.716 176.000 0.024 0.000 0.947 40 Q CA 0.465 56.279 55.803 0.017 0.000 0.937 40 Q CB 0.725 29.470 28.738 0.012 0.000 1.025 40 Q HN 0.290 nan 8.270 nan 0.000 0.511 41 G N -0.162 108.658 108.800 0.033 0.000 2.532 41 G HA2 0.548 4.508 3.960 -0.001 0.000 0.291 41 G HA3 0.548 4.508 3.960 -0.001 0.000 0.291 41 G C -0.290 174.647 174.900 0.062 0.000 1.349 41 G CA 0.054 45.181 45.100 0.044 0.000 1.038 41 G HN 0.215 nan 8.290 nan 0.000 0.518 42 G N -2.240 106.613 108.800 0.087 0.000 3.367 42 G HA2 0.150 4.109 3.960 -0.001 0.000 0.686 42 G HA3 0.150 4.109 3.960 -0.001 0.000 0.686 42 G C -0.543 174.438 174.900 0.134 0.000 1.146 42 G CA -0.278 44.904 45.100 0.137 0.000 0.913 42 G HN 1.177 nan 8.290 nan 0.000 0.554 43 Y N 2.051 122.395 120.300 0.073 0.000 2.811 43 Y HA 0.303 4.852 4.550 -0.001 0.000 0.334 43 Y C 1.693 177.619 175.900 0.044 0.000 1.247 43 Y CA 2.125 60.247 58.100 0.037 0.000 1.526 43 Y CB 0.803 39.266 38.460 0.005 0.000 1.284 43 Y HN 2.289 nan 8.280 nan 0.000 0.586 44 G N 4.386 112.860 108.800 -0.543 0.000 2.238 44 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.217 44 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.217 44 G C 0.245 175.049 174.900 -0.161 0.000 0.996 44 G CA -0.136 44.799 45.100 -0.275 0.000 0.632 44 G HN 0.639 nan 8.290 nan 0.000 0.503 45 R N 0.605 121.036 120.500 -0.115 0.000 2.457 45 R HA 0.598 4.937 4.340 -0.001 0.000 0.284 45 R C 0.777 177.026 176.300 -0.085 0.000 1.024 45 R CA 0.425 56.487 56.100 -0.063 0.000 1.025 45 R CB 1.515 31.807 30.300 -0.014 0.000 1.063 45 R HN 0.403 nan 8.270 nan 0.000 0.493 46 G N -0.107 108.662 108.800 -0.052 0.000 3.198 46 G HA2 0.425 4.384 3.960 -0.001 0.000 0.166 46 G HA3 0.425 4.384 3.960 -0.001 0.000 0.166 46 G C 0.385 175.287 174.900 0.004 0.000 1.134 46 G CA 0.047 45.123 45.100 -0.039 0.000 0.941 46 G HN 0.747 nan 8.290 nan 0.000 0.639 47 G N 0.755 109.568 108.800 0.023 0.000 2.693 47 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.354 47 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.354 47 G C 1.018 175.956 174.900 0.063 0.000 1.207 47 G CA 2.064 47.199 45.100 0.058 0.000 0.958 47 G HN 0.964 nan 8.290 nan 0.000 0.560 51 I N 1.323 121.919 120.570 0.043 0.000 2.585 51 I HA 0.087 4.257 4.170 -0.001 0.000 0.254 51 I C 0.260 176.405 176.117 0.046 0.000 1.129 51 I CA 0.320 61.651 61.300 0.051 0.000 1.455 51 I CB 0.422 38.467 38.000 0.076 0.000 1.111 51 I HN 0.273 nan 8.210 nan 0.000 0.433 52 E N 2.242 122.466 120.200 0.040 0.000 2.266 52 E HA 0.182 4.531 4.350 -0.001 0.000 0.277 52 E C -0.667 175.943 176.600 0.017 0.000 1.018 52 E CA -0.171 56.246 56.400 0.028 0.000 0.840 52 E CB 1.149 30.862 29.700 0.022 0.000 1.082 52 E HN 0.001 nan 8.360 nan 0.000 0.395 53 N N 2.673 121.379 118.700 0.011 0.000 2.746 53 N HA 0.062 4.801 4.740 -0.001 0.000 0.250 53 N C -1.448 174.058 175.510 -0.006 0.000 1.146 53 N CA -0.420 52.632 53.050 0.004 0.000 0.828 53 N CB 0.384 38.875 38.487 0.006 0.000 1.158 53 N HN 0.131 nan 8.380 nan 0.000 0.519 54 D N 2.197 122.591 120.400 -0.011 0.000 2.382 54 D HA 0.086 4.725 4.640 -0.001 0.000 0.259 54 D C 0.144 176.422 176.300 -0.036 0.000 1.224 54 D CA 0.677 54.662 54.000 -0.025 0.000 0.894 54 D CB 0.713 41.497 40.800 -0.027 0.000 1.127 54 D HN 0.583 nan 8.370 nan 0.000 0.487 55 Q N -0.201 119.569 119.800 -0.050 0.000 2.379 55 Q HA 0.588 4.928 4.340 -0.001 0.000 0.278 55 Q C -1.114 174.821 176.000 -0.108 0.000 1.068 55 Q CA -1.100 54.661 55.803 -0.070 0.000 0.816 55 Q CB 1.925 30.631 28.738 -0.054 0.000 1.387 55 Q HN 0.193 nan 8.270 nan 0.000 0.413 56 V N 1.503 121.317 119.914 -0.167 0.000 2.904 56 V HA 0.487 4.607 4.120 -0.001 0.000 0.305 56 V C -0.812 175.112 176.094 -0.283 0.000 1.067 56 V CA -0.422 61.721 62.300 -0.262 0.000 1.044 56 V CB 1.730 33.299 31.823 -0.423 0.000 1.050 56 V HN 0.673 nan 8.190 nan 0.000 0.475 57 V N 5.966 125.714 119.914 -0.276 0.000 2.531 57 V HA 0.449 4.569 4.120 -0.001 0.000 0.301 57 V C -0.569 175.396 176.094 -0.216 0.000 1.034 57 V CA -0.535 61.643 62.300 -0.202 0.000 0.865 57 V CB 1.533 33.305 31.823 -0.084 0.000 0.995 57 V HN 0.711 nan 8.190 nan 0.000 0.424 58 F N 3.015 122.961 119.950 -0.005 0.000 2.420 58 F HA 0.382 4.908 4.527 -0.002 0.000 0.352 58 F C 1.428 177.223 175.800 -0.008 0.000 1.108 58 F CA -0.184 57.812 58.000 -0.007 0.000 1.162 58 F CB 1.885 40.881 39.000 -0.007 0.000 1.118 58 F HN 0.635 nan 8.300 nan 0.000 0.510 59 T N -2.159 112.506 114.554 0.185 0.000 3.043 59 T HA 0.266 4.615 4.350 -0.001 0.000 0.272 59 T C 0.053 174.795 174.700 0.070 0.000 0.990 59 T CA 0.128 62.287 62.100 0.098 0.000 0.897 59 T CB -0.002 68.899 68.868 0.055 0.000 1.111 59 T HN 0.528 nan 8.240 nan 0.000 0.529 60 S N -1.121 114.627 115.700 0.080 0.000 2.595 60 S HA 0.569 5.039 4.470 -0.001 0.000 0.270 60 S C 0.750 175.343 174.600 -0.011 0.000 1.145 60 S CA -0.004 58.210 58.200 0.023 0.000 0.825 60 S CB 0.966 64.180 63.200 0.022 0.000 1.107 60 S HN 1.318 nan 8.310 nan 0.000 0.461 61 G N -0.459 108.314 108.800 -0.046 0.000 2.189 61 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.267 61 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.267 61 G C -0.003 174.810 174.900 -0.145 0.000 0.975 61 G CA 0.371 45.425 45.100 -0.077 0.000 0.644 61 G HN 1.600 nan 8.290 nan 0.000 0.537 62 V N 0.159 119.956 119.914 -0.195 0.000 2.531 62 V HA 0.789 4.909 4.120 -0.001 0.000 0.301 62 V C 0.208 176.183 176.094 -0.198 0.000 1.034 62 V CA -0.790 61.340 62.300 -0.285 0.000 0.865 62 V CB 1.892 33.357 31.823 -0.596 0.000 0.995 62 V HN 0.473 nan 8.190 nan 0.000 0.424 63 R N 2.295 122.690 120.500 -0.176 0.000 2.538 63 R HA 0.473 4.812 4.340 -0.001 0.000 0.292 63 R C -0.198 176.030 176.300 -0.119 0.000 1.008 63 R CA -0.650 55.321 56.100 -0.214 0.000 0.896 63 R CB 0.826 30.962 30.300 -0.273 0.000 1.187 63 R HN 0.987 nan 8.270 nan 0.000 0.440 64 H N 2.866 121.913 119.070 -0.038 0.000 2.626 64 H HA -0.250 4.306 4.556 -0.001 0.000 0.317 64 H C 0.928 176.235 175.328 -0.035 0.000 1.140 64 H CA 0.761 56.793 56.048 -0.027 0.000 1.134 64 H CB -0.751 28.998 29.762 -0.021 0.000 1.486 64 H HN 1.144 nan 8.280 nan 0.000 0.417 65 G N -0.589 108.244 108.800 0.055 0.000 2.253 65 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.251 65 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.251 65 G C 0.220 175.097 174.900 -0.038 0.000 0.998 65 G CA 0.655 45.760 45.100 0.008 0.000 0.621 65 G HN 0.511 nan 8.290 nan 0.000 0.524 66 K N 0.699 121.067 120.400 -0.053 0.000 2.395 66 K HA 0.612 4.931 4.320 -0.001 0.000 0.247 66 K C 0.449 176.980 176.600 -0.116 0.000 0.973 66 K CA -0.193 56.050 56.287 -0.073 0.000 0.828 66 K CB 1.728 34.206 32.500 -0.038 0.000 1.272 66 K HN 0.276 nan 8.250 nan 0.000 0.439 67 T N -1.850 112.636 114.554 -0.112 0.000 2.898 67 T HA 0.040 4.390 4.350 -0.001 0.000 0.301 67 T C 1.102 175.753 174.700 -0.081 0.000 1.049 67 T CA -0.134 61.897 62.100 -0.115 0.000 1.095 67 T CB 0.853 69.665 68.868 -0.093 0.000 0.976 67 T HN 0.757 nan 8.240 nan 0.000 0.539 68 T N -2.737 111.770 114.554 -0.078 0.000 3.023 68 T HA 0.482 4.832 4.350 -0.001 0.000 0.253 68 T C 1.695 176.370 174.700 -0.042 0.000 1.038 68 T CA 0.418 62.482 62.100 -0.059 0.000 0.962 68 T CB -0.161 68.668 68.868 -0.064 0.000 1.018 68 T HN 1.652 nan 8.240 nan 0.000 0.521 69 G N 1.326 110.102 108.800 -0.040 0.000 2.213 69 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.226 69 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.226 69 G C 0.376 175.264 174.900 -0.021 0.000 0.992 69 G CA -0.145 44.940 45.100 -0.025 0.000 0.632 69 G HN 1.126 nan 8.290 nan 0.000 0.511 70 A N 0.916 123.720 122.820 -0.027 0.000 2.287 70 A HA 0.741 5.060 4.320 -0.001 0.000 0.273 70 A C -1.824 175.752 177.584 -0.014 0.000 1.091 70 A CA -0.811 51.213 52.037 -0.020 0.000 0.817 70 A CB 0.095 19.079 19.000 -0.027 0.000 1.069 70 A HN 0.174 nan 8.150 nan 0.000 0.492 71 P HA 0.141 nan 4.420 nan 0.000 0.262 71 P C -0.905 176.403 177.300 0.013 0.000 1.182 71 P CA 0.720 63.827 63.100 0.011 0.000 0.761 71 P CB 0.114 31.823 31.700 0.016 0.000 0.795 72 I N 2.739 123.325 120.570 0.027 0.000 2.336 72 I HA 0.239 4.409 4.170 -0.001 0.000 0.292 72 I C 0.812 176.981 176.117 0.087 0.000 0.991 72 I CA -0.006 61.319 61.300 0.042 0.000 1.227 72 I CB 1.342 39.362 38.000 0.032 0.000 1.366 72 I HN 0.265 nan 8.210 nan 0.000 0.466 76 V N 2.349 122.218 119.914 -0.075 0.000 2.443 76 V HA 0.364 4.484 4.120 -0.001 0.000 0.293 76 V C -0.007 176.052 176.094 -0.058 0.000 1.021 76 V CA -0.788 61.469 62.300 -0.071 0.000 0.848 76 V CB 1.530 33.311 31.823 -0.069 0.000 0.998 76 V HN 0.447 nan 8.190 nan 0.000 0.424 77 I N 4.095 124.637 120.570 -0.046 0.000 2.754 77 I HA 0.174 4.344 4.170 -0.001 0.000 0.285 77 I C 0.514 176.617 176.117 -0.023 0.000 1.166 77 I CA 0.139 61.419 61.300 -0.033 0.000 1.417 77 I CB 0.664 38.655 38.000 -0.015 0.000 1.382 77 I HN 0.565 nan 8.210 nan 0.000 0.588 78 N N 6.149 124.839 118.700 -0.018 0.000 2.558 78 N HA 0.158 4.898 4.740 -0.001 0.000 0.233 78 N C 0.930 176.487 175.510 0.080 0.000 1.038 78 N CA -0.244 52.814 53.050 0.014 0.000 0.934 78 N CB 1.141 39.625 38.487 -0.006 0.000 1.175 78 N HN 0.404 nan 8.380 nan 0.000 0.512 79 K N 0.588 121.032 120.400 0.073 0.000 2.097 79 K HA -0.165 4.154 4.320 -0.001 0.000 0.206 79 K C 0.760 177.443 176.600 0.139 0.000 1.049 79 K CA 1.115 57.457 56.287 0.091 0.000 0.933 79 K CB 0.184 32.722 32.500 0.064 0.000 0.717 79 K HN 0.329 nan 8.250 nan 0.000 0.442 80 D N 0.262 120.760 120.400 0.164 0.000 2.311 80 D HA -0.176 4.464 4.640 -0.001 0.000 0.212 80 D C 1.640 178.158 176.300 0.363 0.000 0.972 80 D CA 0.867 55.017 54.000 0.250 0.000 0.887 80 D CB -0.023 40.947 40.800 0.283 0.000 0.915 80 D HN 0.237 nan 8.370 nan 0.000 0.497 81 H N 0.071 119.263 119.070 0.203 0.000 2.457 81 H HA -0.071 4.484 4.556 -0.001 0.000 0.297 81 H C 1.606 177.077 175.328 0.237 0.000 1.092 81 H CA 1.424 57.605 56.048 0.223 0.000 1.309 81 H CB 0.068 29.892 29.762 0.103 0.000 1.382 81 H HN 0.094 nan 8.280 nan 0.000 0.535 82 Q N 0.182 120.056 119.800 0.124 0.000 2.364 82 Q HA -0.087 4.253 4.340 -0.001 0.000 0.209 82 Q C 1.435 177.412 176.000 -0.038 0.000 0.977 82 Q CA 0.821 56.628 55.803 0.006 0.000 0.885 82 Q CB 0.115 28.877 28.738 0.040 0.000 0.941 82 Q HN 0.491 nan 8.270 nan 0.000 0.464 83 K N -1.296 119.116 120.400 0.020 0.000 2.426 83 K HA -0.019 4.300 4.320 -0.001 0.000 0.193 83 K C 0.355 176.726 176.600 -0.382 0.000 1.028 83 K CA 0.267 56.452 56.287 -0.170 0.000 1.047 83 K CB 0.251 32.617 32.500 -0.224 0.000 0.821 83 K HN 0.273 nan 8.250 nan 0.000 0.513 84 W N 0.734 121.908 121.300 -0.209 0.000 2.357 84 W HA 0.330 4.991 4.660 0.001 0.000 0.386 84 W C 0.962 177.303 176.519 -0.297 0.000 0.889 84 W CA -0.567 56.660 57.345 -0.196 0.000 2.425 84 W CB -0.523 28.883 29.460 -0.090 0.000 1.244 84 W HN -0.144 nan 8.180 nan 0.000 0.646 85 L N 0.840 121.954 121.223 -0.182 0.000 2.042 85 L HA -0.255 4.084 4.340 -0.001 0.000 0.210 85 L C 2.299 179.142 176.870 -0.045 0.000 1.076 85 L CA 1.937 56.659 54.840 -0.197 0.000 0.749 85 L CB -0.384 41.594 42.059 -0.134 0.000 0.893 85 L HN 0.058 nan 8.230 nan 0.000 0.432 86 D N 0.197 120.578 120.400 -0.032 0.000 2.144 86 D HA -0.055 4.585 4.640 -0.001 0.000 0.207 86 D C 1.281 177.603 176.300 0.037 0.000 0.970 86 D CA 0.314 54.313 54.000 -0.002 0.000 0.853 86 D CB -0.648 40.137 40.800 -0.025 0.000 1.007 86 D HN 0.171 nan 8.370 nan 0.000 0.469 90 A N 2.485 125.337 122.820 0.053 0.000 1.969 90 A HA 0.140 4.460 4.320 -0.001 0.000 0.218 90 A C 0.815 178.412 177.584 0.021 0.000 1.169 90 A CA 1.106 53.158 52.037 0.025 0.000 0.635 90 A CB -0.511 18.497 19.000 0.014 0.000 0.810 90 A HN 0.841 nan 8.150 nan 0.000 0.445 91 E N 1.138 121.354 120.200 0.025 0.000 2.343 91 E HA 0.244 4.594 4.350 -0.001 0.000 0.269 91 E C -1.087 175.523 176.600 0.017 0.000 1.047 91 E CA -0.928 55.483 56.400 0.019 0.000 0.874 91 E CB 0.415 30.126 29.700 0.018 0.000 1.033 91 E HN 0.181 nan 8.360 nan 0.000 0.409 92 D N 1.274 121.681 120.400 0.012 0.000 2.423 92 D HA 0.197 4.837 4.640 -0.001 0.000 0.238 92 D C 0.067 176.372 176.300 0.009 0.000 1.142 92 D CA -0.106 53.900 54.000 0.010 0.000 0.884 92 D CB 0.357 41.162 40.800 0.008 0.000 1.199 92 D HN 0.536 nan 8.370 nan 0.000 0.438 93 I N -1.629 118.945 120.570 0.006 0.000 3.206 93 I HA 0.469 4.639 4.170 -0.001 0.000 0.313 93 I C -0.368 175.749 176.117 -0.000 0.000 1.103 93 I CA -1.083 60.219 61.300 0.003 0.000 0.985 93 I CB 1.613 39.614 38.000 0.003 0.000 1.240 93 I HN 0.106 nan 8.210 nan 0.000 0.464 94 E N 1.968 122.166 120.200 -0.003 0.000 2.529 94 E HA -0.051 4.298 4.350 -0.001 0.000 0.259 94 E C -0.113 176.483 176.600 -0.006 0.000 0.966 94 E CA 0.100 56.497 56.400 -0.005 0.000 0.937 94 E CB 0.402 30.098 29.700 -0.008 0.000 0.923 94 E HN 0.545 nan 8.360 nan 0.000 0.468 95 D N 2.908 123.305 120.400 -0.005 0.000 2.149 95 D HA -0.210 4.429 4.640 -0.001 0.000 0.194 95 D C 1.683 177.977 176.300 -0.010 0.000 1.001 95 D CA 1.467 55.464 54.000 -0.006 0.000 0.849 95 D CB 0.022 40.819 40.800 -0.005 0.000 0.939 95 D HN 0.425 nan 8.370 nan 0.000 0.449 96 R N -0.060 120.433 120.500 -0.011 0.000 2.148 96 R HA 0.030 4.369 4.340 -0.001 0.000 0.227 96 R C 2.421 178.710 176.300 -0.019 0.000 1.103 96 R CA 0.331 56.422 56.100 -0.015 0.000 0.983 96 R CB -0.239 30.053 30.300 -0.015 0.000 0.874 96 R HN 0.252 nan 8.270 nan 0.000 0.451 97 L N 0.839 122.052 121.223 -0.018 0.000 2.465 97 L HA -0.096 4.243 4.340 -0.001 0.000 0.224 97 L C 1.808 178.665 176.870 -0.020 0.000 1.145 97 L CA 1.033 55.859 54.840 -0.022 0.000 0.834 97 L CB -0.124 41.923 42.059 -0.021 0.000 0.944 97 L HN 0.107 nan 8.230 nan 0.000 0.451 98 K N -0.313 120.077 120.400 -0.016 0.000 2.439 98 K HA -0.076 4.243 4.320 -0.001 0.000 0.197 98 K C 2.143 178.731 176.600 -0.019 0.000 1.041 98 K CA 1.173 57.452 56.287 -0.013 0.000 0.970 98 K CB -0.006 32.487 32.500 -0.011 0.000 0.773 98 K HN 0.329 nan 8.250 nan 0.000 0.479 99 S N 0.780 116.465 115.700 -0.024 0.000 2.515 99 S HA -0.053 4.416 4.470 -0.001 0.000 0.231 99 S C 0.741 175.322 174.600 -0.032 0.000 0.987 99 S CA 0.220 58.402 58.200 -0.030 0.000 0.936 99 S CB -0.079 63.102 63.200 -0.031 0.000 0.766 99 S HN 0.073 nan 8.310 nan 0.000 0.528 100 K N 1.856 122.236 120.400 -0.033 0.000 2.436 100 K HA 0.117 4.437 4.320 -0.001 0.000 0.282 100 K C 0.201 176.784 176.600 -0.028 0.000 1.044 100 K CA -0.096 56.162 56.287 -0.047 0.000 1.028 100 K CB 0.151 32.615 32.500 -0.061 0.000 0.919 100 K HN 0.050 nan 8.250 nan 0.000 0.474 101 R N 0.870 121.347 120.500 -0.037 0.000 3.758 101 R HA -0.230 4.109 4.340 -0.001 0.000 0.299 101 R C -0.476 175.840 176.300 0.027 0.000 1.182 101 R CA 0.818 56.921 56.100 0.004 0.000 0.809 101 R CB -1.929 28.400 30.300 0.049 0.000 1.249 101 R HN 0.659 nan 8.270 nan 0.000 0.497 102 K N 1.287 121.681 120.400 -0.010 0.000 2.412 102 K HA 0.221 4.540 4.320 -0.001 0.000 0.281 102 K C 0.240 176.809 176.600 -0.051 0.000 1.027 102 K CA 0.034 56.302 56.287 -0.031 0.000 0.989 102 K CB 0.397 32.868 32.500 -0.049 0.000 0.935 102 K HN 0.128 nan 8.250 nan 0.000 0.475 103 I N 4.736 125.271 120.570 -0.058 0.000 2.315 103 I HA 0.089 4.259 4.170 -0.001 0.000 0.291 103 I C 0.927 176.955 176.117 -0.148 0.000 1.006 103 I CA -0.337 60.916 61.300 -0.080 0.000 1.265 103 I CB 1.652 39.629 38.000 -0.039 0.000 1.387 103 I HN 0.845 nan 8.210 nan 0.000 0.475 104 T N 0.129 114.496 114.554 -0.312 0.000 3.058 104 T HA 0.192 4.541 4.350 -0.001 0.000 0.278 104 T C 0.372 174.734 174.700 -0.562 0.000 0.974 104 T CA -0.034 61.804 62.100 -0.436 0.000 0.893 104 T CB 0.012 68.557 68.868 -0.537 0.000 1.138 104 T HN 0.447 nan 8.240 nan 0.000 0.529 105 H N 3.089 122.110 119.070 -0.082 0.000 2.632 105 H HA 0.390 4.946 4.556 -0.001 0.000 0.258 105 H C -2.879 172.456 175.328 0.010 0.000 1.278 105 H CA -2.450 53.567 56.048 -0.052 0.000 1.352 105 H CB 0.742 30.468 29.762 -0.061 0.000 1.418 105 H HN 0.304 nan 8.280 nan 0.000 0.513 106 P HA 0.043 nan 4.420 nan 0.000 0.267 106 P C 0.057 177.424 177.300 0.112 0.000 1.200 106 P CA -0.118 63.036 63.100 0.090 0.000 0.772 106 P CB 1.378 33.129 31.700 0.086 0.000 0.855 107 R N 3.320 123.887 120.500 0.110 0.000 2.254 107 R HA 0.375 4.714 4.340 -0.001 0.000 0.318 107 R C -2.090 174.294 176.300 0.139 0.000 1.031 107 R CA -1.870 54.305 56.100 0.126 0.000 0.905 107 R CB -0.116 30.265 30.300 0.135 0.000 1.050 107 R HN 0.375 nan 8.270 nan 0.000 0.456 108 P HA -0.052 nan 4.420 nan 0.000 0.264 108 P C 0.632 177.994 177.300 0.103 0.000 1.183 108 P CA 1.076 64.234 63.100 0.097 0.000 0.763 108 P CB 0.774 32.522 31.700 0.080 0.000 0.807 109 G N 0.662 109.513 108.800 0.084 0.000 2.253 109 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.251 109 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.251 109 G C 0.463 175.391 174.900 0.047 0.000 0.998 109 G CA -0.093 45.041 45.100 0.058 0.000 0.621 109 G HN 0.650 nan 8.290 nan 0.000 0.524 110 H N 0.031 119.136 119.070 0.060 0.000 2.585 110 H HA 0.689 5.245 4.556 0.000 0.000 0.338 110 H C 1.461 176.830 175.328 0.069 0.000 1.295 110 H CA 0.296 56.383 56.048 0.065 0.000 1.356 110 H CB 1.511 31.314 29.762 0.070 0.000 1.736 110 H HN 0.271 nan 8.280 nan 0.000 0.629 111 A N 0.806 123.880 122.820 0.423 0.000 2.251 111 A HA -0.012 4.307 4.320 -0.001 0.000 0.209 111 A C 1.347 179.080 177.584 0.249 0.000 1.187 111 A CA 0.175 52.374 52.037 0.271 0.000 0.823 111 A CB -0.192 18.967 19.000 0.266 0.000 0.846 111 A HN 0.645 nan 8.150 nan 0.000 0.486 112 D N 0.388 120.927 120.400 0.231 0.000 2.182 112 D HA -0.225 4.415 4.640 -0.001 0.000 0.193 112 D C 1.807 178.198 176.300 0.153 0.000 0.999 112 D CA 1.695 55.787 54.000 0.154 0.000 0.850 112 D CB -0.630 40.227 40.800 0.096 0.000 0.994 112 D HN 0.407 nan 8.370 nan 0.000 0.450 113 L N 0.665 121.962 121.223 0.122 0.000 2.046 113 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 113 L C 2.247 179.168 176.870 0.085 0.000 1.077 113 L CA 1.288 56.188 54.840 0.099 0.000 0.747 113 L CB -0.400 41.708 42.059 0.082 0.000 0.896 113 L HN -0.092 nan 8.230 nan 0.000 0.432 114 V N 0.225 120.187 119.914 0.079 0.000 2.307 114 V HA -0.178 3.941 4.120 -0.001 0.000 0.245 114 V C 2.661 178.766 176.094 0.018 0.000 1.045 114 V CA 1.749 64.071 62.300 0.037 0.000 1.024 114 V CB -1.627 30.214 31.823 0.031 0.000 0.651 114 V HN 0.623 nan 8.190 nan 0.000 0.449 115 G N 0.096 108.956 108.800 0.100 0.000 2.469 115 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.220 115 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.220 115 G C 1.596 176.536 174.900 0.067 0.000 1.136 115 G CA 1.082 46.282 45.100 0.167 0.000 0.759 115 G HN 0.602 nan 8.290 nan 0.000 0.562 116 G N 0.670 109.562 108.800 0.153 0.000 2.408 116 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.217 116 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.217 116 G C 1.753 176.623 174.900 -0.050 0.000 1.150 116 G CA 0.697 45.871 45.100 0.124 0.000 0.776 116 G HN 0.455 nan 8.290 nan 0.000 0.542 117 I N 0.143 120.684 120.570 -0.047 0.000 2.286 117 I HA -0.055 4.114 4.170 -0.001 0.000 0.245 117 I C 2.648 178.663 176.117 -0.171 0.000 1.104 117 I CA 1.161 62.415 61.300 -0.078 0.000 1.397 117 I CB -0.111 37.861 38.000 -0.047 0.000 1.072 117 I HN 0.109 nan 8.210 nan 0.000 0.417 118 K N 0.775 121.022 120.400 -0.254 0.000 2.009 118 K HA -0.204 4.115 4.320 -0.001 0.000 0.210 118 K C 1.684 177.960 176.600 -0.540 0.000 1.049 118 K CA 1.905 57.932 56.287 -0.434 0.000 0.929 118 K CB -0.168 31.937 32.500 -0.659 0.000 0.714 118 K HN 0.307 nan 8.250 nan 0.000 0.440 119 Y N 0.068 120.094 120.300 -0.457 0.000 2.457 119 Y HA 0.247 4.798 4.550 0.002 0.000 0.263 119 Y C -0.169 175.363 175.900 -0.613 0.000 1.164 119 Y CA -0.405 57.296 58.100 -0.666 0.000 1.274 119 Y CB 0.517 38.241 38.460 -1.227 0.000 1.097 119 Y HN 0.013 nan 8.280 nan 0.000 0.523 120 R N -0.240 120.089 120.500 -0.286 0.000 3.336 120 R HA -0.184 4.155 4.340 -0.001 0.000 0.260 120 R C -1.361 174.949 176.300 0.016 0.000 1.032 120 R CA 0.090 56.129 56.100 -0.102 0.000 0.693 120 R CB -2.552 27.723 30.300 -0.041 0.000 1.134 120 R HN 0.119 nan 8.270 nan 0.000 0.433 121 F N -0.115 119.880 119.950 0.074 0.000 2.371 121 F HA 0.199 4.727 4.527 0.001 0.000 0.329 121 F C 1.785 177.596 175.800 0.019 0.000 1.107 121 F CA -1.013 57.017 58.000 0.049 0.000 1.137 121 F CB 0.577 39.610 39.000 0.056 0.000 1.214 121 F HN -0.096 nan 8.300 nan 0.000 0.536 122 D N -0.667 119.855 120.400 0.203 0.000 2.388 122 D HA -0.026 4.613 4.640 -0.001 0.000 0.208 122 D C -0.214 176.110 176.300 0.040 0.000 1.035 122 D CA 0.764 54.813 54.000 0.082 0.000 0.875 122 D CB 0.276 41.101 40.800 0.041 0.000 0.984 122 D HN 0.398 nan 8.370 nan 0.000 0.508 123 D N 0.587 121.008 120.400 0.035 0.000 2.425 123 D HA 0.162 4.802 4.640 -0.001 0.000 0.240 123 D C 0.933 177.194 176.300 -0.065 0.000 1.080 123 D CA -0.406 53.571 54.000 -0.039 0.000 0.836 123 D CB 1.315 42.072 40.800 -0.072 0.000 1.125 123 D HN -0.118 nan 8.370 nan 0.000 0.525 124 L N 3.375 124.583 121.223 -0.025 0.000 2.610 124 L HA 0.139 4.478 4.340 -0.001 0.000 0.232 124 L C 2.246 179.078 176.870 -0.064 0.000 1.149 124 L CA 0.067 54.914 54.840 0.012 0.000 0.872 124 L CB -0.177 41.913 42.059 0.051 0.000 0.992 124 L HN 0.356 nan 8.230 nan 0.000 0.447 125 R N 0.646 121.085 120.500 -0.101 0.000 2.237 125 R HA -0.109 4.230 4.340 -0.001 0.000 0.219 125 R C 1.609 177.791 176.300 -0.196 0.000 1.080 125 R CA 0.838 56.878 56.100 -0.099 0.000 0.995 125 R CB 0.017 30.290 30.300 -0.046 0.000 0.875 125 R HN 0.360 nan 8.270 nan 0.000 0.462 126 N N -0.307 118.160 118.700 -0.387 0.000 2.457 126 N HA -0.033 4.707 4.740 -0.001 0.000 0.180 126 N C 1.095 176.318 175.510 -0.478 0.000 1.050 126 N CA 0.939 53.577 53.050 -0.686 0.000 0.906 126 N CB 0.277 37.915 38.487 -1.416 0.000 0.968 126 N HN 0.158 nan 8.380 nan 0.000 0.445 127 S N 1.016 116.632 115.700 -0.141 0.000 2.371 127 S HA 0.066 4.536 4.470 -0.001 0.000 0.221 127 S C 1.959 176.599 174.600 0.065 0.000 1.036 127 S CA 0.053 58.364 58.200 0.185 0.000 0.965 127 S CB -0.075 63.294 63.200 0.282 0.000 0.845 127 S HN 0.261 nan 8.310 nan 0.000 0.475 128 L N 2.075 123.283 121.223 -0.025 0.000 2.012 128 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 128 L C 2.388 179.219 176.870 -0.065 0.000 1.073 128 L CA 1.601 56.397 54.840 -0.075 0.000 0.748 128 L CB -0.343 41.643 42.059 -0.121 0.000 0.891 128 L HN 0.181 nan 8.230 nan 0.000 0.431 129 E N -0.156 119.981 120.200 -0.104 0.000 2.160 129 E HA -0.268 4.081 4.350 -0.001 0.000 0.195 129 E C 2.230 178.756 176.600 -0.123 0.000 0.991 129 E CA 1.116 57.425 56.400 -0.151 0.000 0.810 129 E CB -0.115 29.488 29.700 -0.162 0.000 0.742 129 E HN 0.357 nan 8.360 nan 0.000 0.466 130 R N 0.722 121.183 120.500 -0.066 0.000 2.156 130 R HA 0.017 4.356 4.340 -0.001 0.000 0.207 130 R C 2.200 178.511 176.300 0.018 0.000 1.040 130 R CA 1.279 57.358 56.100 -0.034 0.000 1.013 130 R CB -0.364 29.921 30.300 -0.024 0.000 0.931 130 R HN 0.112 nan 8.270 nan 0.000 0.465 131 S N -0.791 114.953 115.700 0.074 0.000 2.489 131 S HA 0.027 4.496 4.470 -0.001 0.000 0.228 131 S C 1.030 175.714 174.600 0.141 0.000 0.995 131 S CA 0.288 58.565 58.200 0.129 0.000 0.934 131 S CB -0.447 62.887 63.200 0.223 0.000 0.771 131 S HN 0.270 nan 8.310 nan 0.000 0.522 132 S N 1.123 116.893 115.700 0.117 0.000 2.559 132 S HA 0.365 4.834 4.470 -0.001 0.000 0.282 132 S C 1.167 175.791 174.600 0.039 0.000 1.336 132 S CA 0.004 58.262 58.200 0.096 0.000 1.037 132 S CB 0.522 63.704 63.200 -0.029 0.000 0.853 132 S HN 0.670 nan 8.310 nan 0.000 0.523 133 A N 3.678 126.524 122.820 0.043 0.000 2.235 133 A HA 0.117 4.436 4.320 -0.001 0.000 0.208 133 A C 1.929 179.508 177.584 -0.007 0.000 1.172 133 A CA 0.864 52.914 52.037 0.021 0.000 0.786 133 A CB -0.512 18.511 19.000 0.038 0.000 0.804 133 A HN 0.894 nan 8.150 nan 0.000 0.479 134 R N 0.952 121.428 120.500 -0.039 0.000 2.127 134 R HA -0.163 4.177 4.340 -0.001 0.000 0.238 134 R C 1.876 178.144 176.300 -0.053 0.000 1.134 134 R CA 1.854 57.915 56.100 -0.065 0.000 0.975 134 R CB -0.414 29.805 30.300 -0.135 0.000 0.865 134 R HN 0.578 nan 8.270 nan 0.000 0.447 135 E N -0.142 120.033 120.200 -0.043 0.000 2.209 135 E HA -0.163 4.186 4.350 -0.001 0.000 0.196 135 E C 1.186 177.774 176.600 -0.020 0.000 0.993 135 E CA 1.798 58.180 56.400 -0.030 0.000 0.819 135 E CB -0.090 29.601 29.700 -0.014 0.000 0.745 135 E HN 0.613 nan 8.360 nan 0.000 0.477 136 T N -1.465 113.079 114.554 -0.017 0.000 2.929 136 T HA -0.064 4.285 4.350 -0.001 0.000 0.271 136 T C 1.266 175.951 174.700 -0.025 0.000 1.085 136 T CA 0.961 63.050 62.100 -0.018 0.000 1.125 136 T CB -0.608 68.252 68.868 -0.013 0.000 0.874 136 T HN -0.060 nan 8.240 nan 0.000 0.494 140 V N 1.794 121.671 119.914 -0.062 0.000 2.358 140 V HA -0.174 3.946 4.120 -0.001 0.000 0.246 140 V C 2.471 178.529 176.094 -0.060 0.000 1.047 140 V CA 2.444 64.711 62.300 -0.054 0.000 1.035 140 V CB -0.420 31.382 31.823 -0.035 0.000 0.658 140 V HN 0.474 nan 8.190 nan 0.000 0.452 141 A N -0.202 122.580 122.820 -0.064 0.000 1.902 141 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 141 A C 2.386 179.928 177.584 -0.069 0.000 1.181 141 A CA 2.144 54.144 52.037 -0.061 0.000 0.623 141 A CB -0.671 18.288 19.000 -0.068 0.000 0.818 141 A HN 0.343 nan 8.150 nan 0.000 0.443 142 V N -0.103 119.736 119.914 -0.125 0.000 2.343 142 V HA -0.168 3.951 4.120 -0.001 0.000 0.247 142 V C 2.816 178.806 176.094 -0.172 0.000 1.051 142 V CA 1.899 64.076 62.300 -0.204 0.000 1.036 142 V CB -1.449 30.095 31.823 -0.465 0.000 0.654 142 V HN 0.617 nan 8.190 nan 0.000 0.451 143 G N -0.347 108.365 108.800 -0.146 0.000 2.450 143 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.220 143 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.220 143 G C 1.720 176.590 174.900 -0.050 0.000 1.130 143 G CA 1.022 46.066 45.100 -0.094 0.000 0.760 143 G HN 0.613 nan 8.290 nan 0.000 0.557 144 A N 0.034 122.832 122.820 -0.037 0.000 1.969 144 A HA 0.148 4.467 4.320 -0.001 0.000 0.218 144 A C 2.560 180.148 177.584 0.007 0.000 1.169 144 A CA 1.636 53.669 52.037 -0.008 0.000 0.635 144 A CB -0.359 18.642 19.000 0.001 0.000 0.810 144 A HN 0.249 nan 8.150 nan 0.000 0.445 145 V N -0.218 119.697 119.914 0.002 0.000 2.379 145 V HA -0.194 3.925 4.120 -0.001 0.000 0.245 145 V C 3.037 179.127 176.094 -0.006 0.000 1.044 145 V CA 1.723 64.031 62.300 0.013 0.000 1.036 145 V CB -1.238 30.593 31.823 0.012 0.000 0.664 145 V HN 0.586 nan 8.190 nan 0.000 0.453 146 A N -0.213 122.591 122.820 -0.026 0.000 1.908 146 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 146 A C 2.303 179.885 177.584 -0.002 0.000 1.181 146 A CA 2.129 54.156 52.037 -0.018 0.000 0.627 146 A CB -0.481 18.499 19.000 -0.033 0.000 0.818 146 A HN 0.518 nan 8.150 nan 0.000 0.445 147 K N -1.039 119.360 120.400 -0.002 0.000 2.147 147 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 147 K C 2.265 178.870 176.600 0.008 0.000 1.049 147 K CA 0.823 57.114 56.287 0.006 0.000 0.936 147 K CB -0.084 32.419 32.500 0.005 0.000 0.722 147 K HN 0.235 nan 8.250 nan 0.000 0.446 148 R N 0.707 121.212 120.500 0.008 0.000 2.092 148 R HA -0.054 4.286 4.340 -0.001 0.000 0.231 148 R C 2.259 178.561 176.300 0.003 0.000 1.119 148 R CA 0.946 57.051 56.100 0.008 0.000 0.970 148 R CB -0.625 29.682 30.300 0.011 0.000 0.864 148 R HN 0.256 nan 8.270 nan 0.000 0.440 149 L N 0.660 121.884 121.223 0.003 0.000 2.046 149 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 149 L C 2.406 179.278 176.870 0.003 0.000 1.077 149 L CA 1.120 55.961 54.840 0.002 0.000 0.747 149 L CB -0.381 41.683 42.059 0.008 0.000 0.896 149 L HN 0.143 nan 8.230 nan 0.000 0.432 150 L N -0.802 120.427 121.223 0.009 0.000 2.083 150 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 150 L C 2.807 179.680 176.870 0.006 0.000 1.083 150 L CA 1.171 56.019 54.840 0.012 0.000 0.752 150 L CB -0.873 41.198 42.059 0.020 0.000 0.899 150 L HN 0.257 nan 8.230 nan 0.000 0.433 151 A N -0.315 122.507 122.820 0.004 0.000 1.930 151 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 151 A C 2.157 179.738 177.584 -0.004 0.000 1.175 151 A CA 1.137 53.175 52.037 0.002 0.000 0.627 151 A CB -0.278 18.725 19.000 0.004 0.000 0.815 151 A HN 0.338 nan 8.150 nan 0.000 0.443 152 E N -0.094 120.102 120.200 -0.008 0.000 2.268 152 E HA -0.067 4.282 4.350 -0.001 0.000 0.195 152 E C 1.097 177.683 176.600 -0.023 0.000 0.995 152 E CA 0.658 57.050 56.400 -0.015 0.000 0.836 152 E CB -0.165 29.525 29.700 -0.017 0.000 0.763 152 E HN 0.659 nan 8.360 nan 0.000 0.491 153 L N 1.273 122.482 121.223 -0.023 0.000 2.741 153 L HA 0.071 4.410 4.340 -0.001 0.000 0.237 153 L C -0.331 176.527 176.870 -0.020 0.000 1.178 153 L CA -0.346 54.473 54.840 -0.035 0.000 0.973 153 L CB -0.233 41.801 42.059 -0.043 0.000 1.255 153 L HN -0.120 nan 8.230 nan 0.000 0.498 157 I N 0.806 121.388 120.570 0.020 0.000 2.894 157 I HA 0.863 5.032 4.170 -0.001 0.000 0.302 157 I C -1.855 174.278 176.117 0.026 0.000 1.188 157 I CA -0.481 60.837 61.300 0.029 0.000 1.014 157 I CB 1.724 39.744 38.000 0.034 0.000 1.242 157 I HN 0.736 nan 8.210 nan 0.000 0.430 158 A N 5.282 128.123 122.820 0.036 0.000 2.609 158 A HA 0.701 5.021 4.320 -0.001 0.000 0.291 158 A C -1.860 175.769 177.584 0.075 0.000 1.096 158 A CA -0.727 51.332 52.037 0.037 0.000 0.684 158 A CB 1.838 20.840 19.000 0.004 0.000 1.282 158 A HN 0.780 nan 8.150 nan 0.000 0.412 159 N N 0.210 118.968 118.700 0.097 0.000 2.357 159 N HA 0.723 5.462 4.740 -0.001 0.000 0.284 159 N C -1.047 174.607 175.510 0.240 0.000 1.236 159 N CA -0.283 52.862 53.050 0.159 0.000 0.774 159 N CB 1.920 40.470 38.487 0.105 0.000 1.534 159 N HN 1.051 nan 8.380 nan 0.000 0.478 160 H N -2.858 116.229 119.070 0.028 0.000 3.042 160 H HA 0.491 5.046 4.556 -0.001 0.000 0.346 160 H C -1.481 173.858 175.328 0.018 0.000 1.294 160 H CA -1.133 54.932 56.048 0.029 0.000 1.141 160 H CB 1.126 30.907 29.762 0.031 0.000 1.872 160 H HN 0.240 nan 8.280 nan 0.000 0.541 161 V N 2.612 122.535 119.914 0.016 0.000 2.530 161 V HA 0.073 4.192 4.120 -0.001 0.000 0.282 161 V C 1.213 177.229 176.094 -0.130 0.000 1.048 161 V CA 0.321 62.570 62.300 -0.084 0.000 0.997 161 V CB 1.119 32.931 31.823 -0.018 0.000 0.987 161 V HN 0.790 nan 8.190 nan 0.000 0.477 162 V N 2.963 122.763 119.914 -0.190 0.000 3.570 162 V HA 0.380 4.500 4.120 -0.001 0.000 0.257 162 V C 0.278 176.335 176.094 -0.063 0.000 1.272 162 V CA 0.133 62.340 62.300 -0.155 0.000 1.079 162 V CB 0.780 32.470 31.823 -0.221 0.000 0.829 162 V HN 0.455 nan 8.190 nan 0.000 0.454 163 V N 0.865 120.740 119.914 -0.065 0.000 2.638 163 V HA 0.538 4.658 4.120 -0.001 0.000 0.306 163 V C -1.367 174.733 176.094 0.009 0.000 1.052 163 V CA -0.412 61.876 62.300 -0.019 0.000 0.885 163 V CB 2.164 33.958 31.823 -0.048 0.000 0.999 163 V HN 0.370 nan 8.190 nan 0.000 0.424 164 F N 3.247 123.190 119.950 -0.011 0.000 2.513 164 F HA 0.592 5.119 4.527 0.001 0.000 0.358 164 F C 1.057 176.899 175.800 0.069 0.000 1.118 164 F CA -0.039 57.976 58.000 0.025 0.000 1.037 164 F CB 1.363 40.390 39.000 0.046 0.000 1.276 164 F HN 0.818 nan 8.300 nan 0.000 0.446 165 G N 3.453 112.485 108.800 0.386 0.000 2.390 165 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.299 165 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.299 165 G C 1.036 176.059 174.900 0.204 0.000 1.002 165 G CA 0.542 45.842 45.100 0.334 0.000 0.979 165 G HN 1.891 nan 8.290 nan 0.000 0.513 166 G N -1.424 107.433 108.800 0.095 0.000 2.234 166 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.235 166 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.235 166 G C 0.405 175.300 174.900 -0.008 0.000 0.997 166 G CA 0.632 45.744 45.100 0.019 0.000 0.623 166 G HN 1.049 nan 8.290 nan 0.000 0.514 167 K N 2.027 122.439 120.400 0.019 0.000 2.273 167 K HA 0.377 4.696 4.320 -0.001 0.000 0.287 167 K C -0.004 176.611 176.600 0.025 0.000 1.089 167 K CA -0.182 56.100 56.287 -0.008 0.000 0.909 167 K CB 0.797 33.279 32.500 -0.031 0.000 1.123 167 K HN 0.491 nan 8.250 nan 0.000 0.473 168 E N 3.100 123.299 120.200 -0.002 0.000 2.313 168 E HA 0.129 4.479 4.350 -0.001 0.000 0.276 168 E C 0.002 176.608 176.600 0.010 0.000 1.031 168 E CA -0.571 55.829 56.400 -0.000 0.000 0.857 168 E CB 0.884 30.574 29.700 -0.015 0.000 1.040 168 E HN 0.264 nan 8.360 nan 0.000 0.408 169 I N 2.491 123.072 120.570 0.018 0.000 2.395 169 I HA 0.035 4.204 4.170 -0.001 0.000 0.289 169 I C 0.286 176.420 176.117 0.029 0.000 1.023 169 I CA -0.558 60.761 61.300 0.032 0.000 1.350 169 I CB 0.601 38.634 38.000 0.055 0.000 1.409 169 I HN 0.477 nan 8.210 nan 0.000 0.507 170 D N 6.626 127.042 120.400 0.028 0.000 2.402 170 D HA 0.151 4.791 4.640 -0.001 0.000 0.235 170 D C -0.507 175.818 176.300 0.042 0.000 1.226 170 D CA -0.106 53.910 54.000 0.027 0.000 0.918 170 D CB 0.478 41.287 40.800 0.016 0.000 1.043 170 D HN 0.137 nan 8.370 nan 0.000 0.506 171 V N 6.148 126.097 119.914 0.058 0.000 2.432 171 V HA 0.250 4.370 4.120 -0.001 0.000 0.271 171 V C -1.574 174.553 176.094 0.055 0.000 1.046 171 V CA -1.365 60.985 62.300 0.082 0.000 0.945 171 V CB 0.915 32.822 31.823 0.140 0.000 0.992 171 V HN 0.539 nan 8.190 nan 0.000 0.471 172 P HA 0.097 nan 4.420 nan 0.000 0.268 172 P C -0.014 177.302 177.300 0.027 0.000 1.208 172 P CA -0.152 62.964 63.100 0.026 0.000 0.777 172 P CB 0.462 32.171 31.700 0.016 0.000 0.875 173 E N 1.892 122.105 120.200 0.022 0.000 2.390 173 E HA 0.026 4.375 4.350 -0.001 0.000 0.261 173 E C 0.415 177.024 176.600 0.016 0.000 1.076 173 E CA -0.040 56.374 56.400 0.023 0.000 0.905 173 E CB 0.026 29.738 29.700 0.020 0.000 0.984 173 E HN 0.397 nan 8.360 nan 0.000 0.427 174 N N 0.601 119.312 118.700 0.018 0.000 2.727 174 N HA -0.218 4.521 4.740 -0.001 0.000 0.249 174 N C -0.506 175.005 175.510 0.001 0.000 1.048 174 N CA 0.618 53.675 53.050 0.011 0.000 0.714 174 N CB -1.391 37.102 38.487 0.009 0.000 0.959 174 N HN 0.397 nan 8.380 nan 0.000 0.544 175 L N 0.417 121.636 121.223 -0.005 0.000 2.417 175 L HA 0.210 4.550 4.340 -0.001 0.000 0.268 175 L C 1.687 178.543 176.870 -0.024 0.000 1.158 175 L CA -0.253 54.573 54.840 -0.023 0.000 0.819 175 L CB 0.699 42.727 42.059 -0.051 0.000 1.112 175 L HN 0.217 nan 8.230 nan 0.000 0.458 176 T N -1.273 113.266 114.554 -0.026 0.000 2.816 176 T HA 0.191 4.541 4.350 -0.001 0.000 0.282 176 T C 1.270 175.949 174.700 -0.034 0.000 0.993 176 T CA -0.899 61.188 62.100 -0.022 0.000 0.994 176 T CB 1.316 70.174 68.868 -0.017 0.000 1.025 176 T HN 0.257 nan 8.240 nan 0.000 0.529 177 V N 1.515 121.416 119.914 -0.022 0.000 2.332 177 V HA -0.138 3.981 4.120 -0.001 0.000 0.248 177 V C 3.121 179.197 176.094 -0.031 0.000 1.055 177 V CA 2.349 64.635 62.300 -0.024 0.000 1.038 177 V CB -1.671 30.149 31.823 -0.004 0.000 0.651 177 V HN 1.073 nan 8.190 nan 0.000 0.450 178 A N -0.792 122.016 122.820 -0.022 0.000 1.969 178 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 178 A C 2.197 179.765 177.584 -0.027 0.000 1.169 178 A CA 1.779 53.804 52.037 -0.019 0.000 0.635 178 A CB -0.422 18.571 19.000 -0.012 0.000 0.810 178 A HN 0.614 nan 8.150 nan 0.000 0.445 179 E N -0.363 119.816 120.200 -0.034 0.000 2.072 179 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 179 E C 1.831 178.393 176.600 -0.064 0.000 0.985 179 E CA 1.084 57.459 56.400 -0.040 0.000 0.801 179 E CB -0.226 29.451 29.700 -0.039 0.000 0.750 179 E HN 0.690 nan 8.360 nan 0.000 0.452 180 I N 1.183 121.693 120.570 -0.101 0.000 2.163 180 I HA -0.327 3.842 4.170 -0.001 0.000 0.243 180 I C 2.571 178.627 176.117 -0.101 0.000 1.085 180 I CA 1.248 62.441 61.300 -0.178 0.000 1.347 180 I CB -0.211 37.621 38.000 -0.280 0.000 1.044 180 I HN 0.046 nan 8.210 nan 0.000 0.408 181 K N 0.773 121.140 120.400 -0.055 0.000 2.002 181 K HA -0.289 4.031 4.320 -0.001 0.000 0.209 181 K C 2.244 178.840 176.600 -0.008 0.000 1.048 181 K CA 1.855 58.131 56.287 -0.018 0.000 0.930 181 K CB -0.164 32.332 32.500 -0.007 0.000 0.714 181 K HN 0.241 nan 8.250 nan 0.000 0.438 182 Q N 0.341 120.133 119.800 -0.013 0.000 2.061 182 Q HA -0.178 4.162 4.340 -0.001 0.000 0.204 182 Q C 2.120 178.119 176.000 -0.003 0.000 0.984 182 Q CA 1.803 57.603 55.803 -0.005 0.000 0.846 182 Q CB 0.074 28.808 28.738 -0.008 0.000 0.902 182 Q HN 0.293 nan 8.270 nan 0.000 0.421 183 R N -0.416 120.076 120.500 -0.013 0.000 2.075 183 R HA -0.061 4.278 4.340 -0.001 0.000 0.232 183 R C 2.336 178.644 176.300 0.014 0.000 1.126 183 R CA 1.029 57.127 56.100 -0.003 0.000 0.963 183 R CB -0.375 29.917 30.300 -0.014 0.000 0.858 183 R HN 0.287 nan 8.270 nan 0.000 0.435 184 A N 1.375 124.203 122.820 0.014 0.000 1.933 184 A HA -0.104 4.216 4.320 -0.001 0.000 0.218 184 A C 2.292 179.907 177.584 0.052 0.000 1.175 184 A CA 1.655 53.724 52.037 0.052 0.000 0.628 184 A CB -0.531 18.511 19.000 0.070 0.000 0.814 184 A HN 0.394 nan 8.150 nan 0.000 0.444 185 A N -1.051 121.791 122.820 0.037 0.000 2.172 185 A HA -0.073 4.247 4.320 -0.001 0.000 0.216 185 A C 1.855 179.460 177.584 0.035 0.000 1.154 185 A CA 1.290 53.349 52.037 0.037 0.000 0.701 185 A CB -0.345 18.672 19.000 0.027 0.000 0.789 185 A HN 0.664 nan 8.150 nan 0.000 0.465 186 Q N -0.564 119.254 119.800 0.031 0.000 2.360 186 Q HA 0.145 4.485 4.340 -0.001 0.000 0.202 186 Q C 0.492 176.510 176.000 0.031 0.000 0.915 186 Q CA 0.185 56.004 55.803 0.026 0.000 0.943 186 Q CB 0.359 29.108 28.738 0.018 0.000 1.064 186 Q HN 0.480 nan 8.270 nan 0.000 0.511 187 S N -0.245 115.480 115.700 0.043 0.000 2.549 187 S HA 0.171 4.641 4.470 -0.001 0.000 0.297 187 S C 0.414 175.053 174.600 0.065 0.000 1.115 187 S CA -0.601 57.628 58.200 0.048 0.000 1.059 187 S CB 1.315 64.553 63.200 0.062 0.000 1.046 187 S HN 0.169 nan 8.310 nan 0.000 0.506 188 E N 1.682 121.918 120.200 0.060 0.000 2.481 188 E HA 0.022 4.372 4.350 -0.001 0.000 0.195 188 E C 0.866 177.557 176.600 0.152 0.000 1.047 188 E CA 0.538 56.998 56.400 0.100 0.000 0.867 188 E CB 0.180 29.942 29.700 0.103 0.000 0.858 188 E HN 0.573 nan 8.360 nan 0.000 0.513 189 V N -3.410 116.593 119.914 0.147 0.000 3.070 189 V HA 0.279 4.398 4.120 -0.001 0.000 0.345 189 V C 0.317 176.557 176.094 0.244 0.000 1.403 189 V CA -0.576 61.879 62.300 0.258 0.000 1.155 189 V CB 0.278 32.255 31.823 0.258 0.000 1.140 189 V HN 0.032 nan 8.190 nan 0.000 0.505 190 S N 1.291 117.089 115.700 0.163 0.000 3.587 190 S HA -0.170 4.299 4.470 -0.001 0.000 0.337 190 S C 0.263 174.958 174.600 0.158 0.000 1.119 190 S CA 1.296 59.581 58.200 0.142 0.000 0.976 190 S CB -1.819 61.458 63.200 0.129 0.000 0.922 190 S HN 1.100 nan 8.310 nan 0.000 0.503 191 I N -2.113 118.545 120.570 0.148 0.000 2.437 191 I HA 0.596 4.765 4.170 -0.001 0.000 0.298 191 I C 1.433 177.623 176.117 0.122 0.000 0.984 191 I CA -1.082 60.309 61.300 0.151 0.000 1.214 191 I CB 1.616 39.696 38.000 0.134 0.000 1.365 191 I HN -0.015 nan 8.210 nan 0.000 0.469 192 V N 1.016 121.016 119.914 0.143 0.000 3.306 192 V HA 0.124 4.244 4.120 -0.001 0.000 0.264 192 V C 0.622 176.746 176.094 0.050 0.000 1.149 192 V CA 0.681 63.023 62.300 0.070 0.000 1.143 192 V CB -0.932 30.902 31.823 0.019 0.000 0.767 192 V HN 0.925 nan 8.190 nan 0.000 0.476 193 N N 1.038 119.774 118.700 0.061 0.000 2.483 193 N HA 0.277 5.017 4.740 -0.001 0.000 0.267 193 N C 0.264 175.794 175.510 0.033 0.000 0.998 193 N CA -0.309 52.764 53.050 0.038 0.000 0.918 193 N CB 1.826 40.337 38.487 0.040 0.000 1.215 193 N HN 0.414 nan 8.380 nan 0.000 0.500 194 Q N 1.460 121.272 119.800 0.019 0.000 2.373 194 Q HA -0.012 4.327 4.340 -0.001 0.000 0.206 194 Q C 0.847 176.845 176.000 -0.004 0.000 0.942 194 Q CA 0.057 55.865 55.803 0.008 0.000 0.953 194 Q CB 0.430 29.169 28.738 0.003 0.000 1.022 194 Q HN 0.720 nan 8.270 nan 0.000 0.502 195 E N 1.677 121.877 120.200 -0.001 0.000 2.130 195 E HA -0.200 4.149 4.350 -0.001 0.000 0.196 195 E C 1.035 177.624 176.600 -0.018 0.000 0.998 195 E CA 0.992 57.387 56.400 -0.009 0.000 0.806 195 E CB 0.253 29.949 29.700 -0.006 0.000 0.738 195 E HN 0.287 nan 8.360 nan 0.000 0.459 196 R N -0.095 120.396 120.500 -0.016 0.000 2.466 196 R HA 0.067 4.406 4.340 -0.001 0.000 0.279 196 R C 1.550 177.822 176.300 -0.048 0.000 0.976 196 R CA 0.138 56.219 56.100 -0.031 0.000 1.081 196 R CB 0.238 30.523 30.300 -0.025 0.000 1.215 196 R HN 0.169 nan 8.270 nan 0.000 0.546 197 E N 1.704 121.876 120.200 -0.046 0.000 2.058 197 E HA -0.289 4.060 4.350 -0.001 0.000 0.194 197 E C 1.939 178.464 176.600 -0.125 0.000 0.997 197 E CA 1.519 57.874 56.400 -0.075 0.000 0.801 197 E CB 0.187 29.852 29.700 -0.058 0.000 0.746 197 E HN 0.117 nan 8.360 nan 0.000 0.450 198 Q N 0.729 120.466 119.800 -0.104 0.000 2.119 198 Q HA -0.177 4.162 4.340 -0.001 0.000 0.201 198 Q C 1.924 177.855 176.000 -0.115 0.000 0.972 198 Q CA 1.978 57.707 55.803 -0.123 0.000 0.847 198 Q CB -0.171 28.516 28.738 -0.085 0.000 0.903 198 Q HN 0.460 nan 8.270 nan 0.000 0.433 199 E N -0.616 119.532 120.200 -0.087 0.000 2.077 199 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 199 E C 1.543 178.100 176.600 -0.071 0.000 0.989 199 E CA 1.237 57.594 56.400 -0.071 0.000 0.800 199 E CB -0.000 29.659 29.700 -0.069 0.000 0.746 199 E HN 0.400 nan 8.360 nan 0.000 0.452 200 I N 1.264 121.764 120.570 -0.117 0.000 2.286 200 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 200 I C 2.218 178.195 176.117 -0.233 0.000 1.104 200 I CA 1.219 62.410 61.300 -0.182 0.000 1.397 200 I CB -0.905 36.918 38.000 -0.296 0.000 1.072 200 I HN 0.090 nan 8.210 nan 0.000 0.417 201 K N 0.695 120.924 120.400 -0.286 0.000 2.057 201 K HA -0.177 4.143 4.320 -0.001 0.000 0.207 201 K C 1.716 178.214 176.600 -0.171 0.000 1.049 201 K CA 1.466 57.502 56.287 -0.418 0.000 0.931 201 K CB -0.127 31.939 32.500 -0.722 0.000 0.714 201 K HN 0.226 nan 8.250 nan 0.000 0.440 202 D N 0.021 120.358 120.400 -0.106 0.000 2.149 202 D HA -0.190 4.449 4.640 -0.001 0.000 0.198 202 D C 1.720 178.053 176.300 0.054 0.000 0.990 202 D CA 1.069 55.059 54.000 -0.016 0.000 0.839 202 D CB -0.245 40.548 40.800 -0.012 0.000 0.948 202 D HN 0.169 nan 8.370 nan 0.000 0.460 203 Y N 1.305 121.551 120.300 -0.090 0.000 2.163 203 Y HA -0.094 4.455 4.550 -0.002 0.000 0.288 203 Y C 2.173 178.043 175.900 -0.050 0.000 1.136 203 Y CA 0.875 58.932 58.100 -0.070 0.000 1.147 203 Y CB -0.535 37.869 38.460 -0.094 0.000 0.987 203 Y HN -0.089 nan 8.280 nan 0.000 0.509 204 I N 0.119 120.596 120.570 -0.155 0.000 2.208 204 I HA -0.352 3.817 4.170 -0.001 0.000 0.245 204 I C 1.921 177.987 176.117 -0.085 0.000 1.097 204 I CA 1.754 62.959 61.300 -0.158 0.000 1.363 204 I CB -0.458 37.538 38.000 -0.007 0.000 1.051 204 I HN 0.168 nan 8.210 nan 0.000 0.413 205 D N 0.183 120.593 120.400 0.016 0.000 2.144 205 D HA -0.222 4.418 4.640 -0.001 0.000 0.199 205 D C 2.089 178.366 176.300 -0.039 0.000 0.984 205 D CA 1.090 55.101 54.000 0.018 0.000 0.834 205 D CB -0.273 40.564 40.800 0.062 0.000 0.955 205 D HN 0.268 nan 8.370 nan 0.000 0.465 206 Q N 0.346 120.114 119.800 -0.054 0.000 2.050 206 Q HA -0.084 4.255 4.340 -0.001 0.000 0.202 206 Q C 2.065 178.000 176.000 -0.109 0.000 0.980 206 Q CA 0.884 56.656 55.803 -0.052 0.000 0.840 206 Q CB -0.303 28.443 28.738 0.013 0.000 0.898 206 Q HN 0.178 nan 8.270 nan 0.000 0.424 207 I N 0.739 121.173 120.570 -0.227 0.000 2.208 207 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 207 I C 2.241 178.272 176.117 -0.143 0.000 1.097 207 I CA 1.573 62.737 61.300 -0.228 0.000 1.363 207 I CB -1.072 36.717 38.000 -0.352 0.000 1.051 207 I HN 0.369 nan 8.210 nan 0.000 0.413 208 K N 1.470 121.786 120.400 -0.140 0.000 1.985 208 K HA -0.218 4.102 4.320 -0.001 0.000 0.210 208 K C 2.339 178.884 176.600 -0.091 0.000 1.047 208 K CA 1.854 58.059 56.287 -0.136 0.000 0.932 208 K CB -0.144 32.276 32.500 -0.132 0.000 0.716 208 K HN 0.326 nan 8.250 nan 0.000 0.439 209 R N 0.037 120.502 120.500 -0.058 0.000 2.127 209 R HA -0.121 4.218 4.340 -0.001 0.000 0.238 209 R C 0.957 177.249 176.300 -0.013 0.000 1.134 209 R CA 1.958 58.043 56.100 -0.024 0.000 0.975 209 R CB -0.317 29.976 30.300 -0.012 0.000 0.865 209 R HN 0.148 nan 8.270 nan 0.000 0.447 210 D N 0.284 120.670 120.400 -0.023 0.000 2.349 210 D HA 0.075 4.714 4.640 -0.001 0.000 0.224 210 D C 0.769 177.072 176.300 0.006 0.000 1.029 210 D CA 1.130 55.127 54.000 -0.006 0.000 0.879 210 D CB 0.396 41.188 40.800 -0.012 0.000 0.906 210 D HN 0.583 nan 8.370 nan 0.000 0.528 211 G N 1.480 110.279 108.800 -0.002 0.000 2.221 211 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.265 211 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.265 211 G C 0.096 175.013 174.900 0.029 0.000 1.041 211 G CA 0.415 45.540 45.100 0.041 0.000 0.807 211 G HN 0.310 nan 8.290 nan 0.000 0.502 212 D N -0.716 119.671 120.400 -0.021 0.000 2.627 212 D HA 0.840 5.480 4.640 -0.001 0.000 0.259 212 D C 0.834 177.105 176.300 -0.048 0.000 1.164 212 D CA 0.717 54.706 54.000 -0.018 0.000 1.087 212 D CB 1.788 42.573 40.800 -0.024 0.000 1.217 212 D HN 0.599 nan 8.370 nan 0.000 0.630 213 T N -2.189 112.343 114.554 -0.036 0.000 2.792 213 T HA 0.693 5.043 4.350 -0.001 0.000 0.303 213 T C -0.387 174.300 174.700 -0.022 0.000 1.310 213 T CA -0.814 61.264 62.100 -0.037 0.000 1.007 213 T CB 0.986 69.850 68.868 -0.006 0.000 1.335 213 T HN 0.452 nan 8.240 nan 0.000 0.504 214 I N -2.095 118.478 120.570 0.005 0.000 3.095 214 I HA 0.927 5.097 4.170 -0.001 0.000 0.310 214 I C 0.100 176.241 176.117 0.040 0.000 1.196 214 I CA -1.290 60.041 61.300 0.051 0.000 0.985 214 I CB 1.748 39.823 38.000 0.124 0.000 1.250 214 I HN 0.972 nan 8.210 nan 0.000 0.446 215 G N 0.865 109.663 108.800 -0.003 0.000 3.286 215 G HA2 0.914 4.874 3.960 -0.001 0.000 0.166 215 G HA3 0.914 4.874 3.960 -0.001 0.000 0.166 215 G C -0.328 174.466 174.900 -0.176 0.000 1.155 215 G CA -0.575 44.453 45.100 -0.119 0.000 0.871 215 G HN 1.378 nan 8.290 nan 0.000 0.637 216 G N -2.506 106.151 108.800 -0.239 0.000 2.368 216 G HA2 0.480 4.439 3.960 -0.001 0.000 0.269 216 G HA3 0.480 4.439 3.960 -0.001 0.000 0.269 216 G C -2.039 172.693 174.900 -0.280 0.000 1.291 216 G CA 0.205 45.163 45.100 -0.237 0.000 0.903 216 G HN 1.285 nan 8.290 nan 0.000 0.483 217 V N 0.649 120.419 119.914 -0.240 0.000 2.531 217 V HA 0.716 4.836 4.120 -0.001 0.000 0.301 217 V C 0.266 176.244 176.094 -0.193 0.000 1.034 217 V CA -0.455 61.720 62.300 -0.209 0.000 0.865 217 V CB 1.179 32.913 31.823 -0.148 0.000 0.995 217 V HN 1.446 nan 8.190 nan 0.000 0.424 218 V N 1.370 121.195 119.914 -0.148 0.000 2.815 218 V HA 0.811 4.930 4.120 -0.001 0.000 0.314 218 V C -0.559 175.491 176.094 -0.074 0.000 1.064 218 V CA -0.724 61.514 62.300 -0.103 0.000 0.952 218 V CB 2.010 33.825 31.823 -0.014 0.000 1.020 218 V HN 0.970 nan 8.190 nan 0.000 0.439 219 E N 1.162 121.294 120.200 -0.114 0.000 2.234 219 E HA 0.574 4.923 4.350 -0.001 0.000 0.266 219 E C -1.105 175.544 176.600 0.082 0.000 0.877 219 E CA -0.515 55.854 56.400 -0.052 0.000 0.758 219 E CB 2.201 31.808 29.700 -0.155 0.000 1.170 219 E HN 0.854 nan 8.360 nan 0.000 0.415 220 T N 2.877 117.478 114.554 0.079 0.000 2.824 220 T HA 0.433 4.782 4.350 -0.001 0.000 0.280 220 T C -0.774 173.992 174.700 0.110 0.000 0.995 220 T CA -0.487 61.674 62.100 0.100 0.000 1.009 220 T CB 1.276 70.185 68.868 0.069 0.000 0.955 220 T HN 0.242 nan 8.240 nan 0.000 0.452 221 V N 3.690 123.669 119.914 0.108 0.000 2.604 221 V HA 0.579 4.699 4.120 -0.001 0.000 0.305 221 V C -0.500 175.634 176.094 0.066 0.000 1.043 221 V CA -0.762 61.592 62.300 0.090 0.000 0.888 221 V CB 2.105 33.975 31.823 0.079 0.000 0.995 221 V HN 0.702 nan 8.190 nan 0.000 0.429 222 V N 3.152 123.104 119.914 0.063 0.000 2.487 222 V HA 0.857 4.977 4.120 -0.001 0.000 0.298 222 V C 0.536 176.647 176.094 0.029 0.000 1.028 222 V CA -0.268 62.061 62.300 0.048 0.000 0.860 222 V CB 1.637 33.497 31.823 0.061 0.000 0.991 222 V HN 0.977 nan 8.190 nan 0.000 0.427 223 G N 1.638 110.450 108.800 0.021 0.000 2.489 223 G HA2 0.595 4.554 3.960 -0.001 0.000 0.327 223 G HA3 0.595 4.554 3.960 -0.001 0.000 0.327 223 G C 0.679 175.586 174.900 0.012 0.000 1.189 223 G CA -0.249 44.858 45.100 0.012 0.000 0.962 223 G HN 1.704 nan 8.290 nan 0.000 0.486 224 G N -1.491 107.314 108.800 0.009 0.000 2.198 224 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.260 224 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.260 224 G C 0.307 175.221 174.900 0.022 0.000 1.025 224 G CA 0.252 45.359 45.100 0.012 0.000 0.769 224 G HN 1.196 nan 8.290 nan 0.000 0.507 225 V N 1.131 121.056 119.914 0.019 0.000 2.637 225 V HA 0.324 4.443 4.120 -0.001 0.000 0.296 225 V C -0.963 175.168 176.094 0.062 0.000 1.046 225 V CA -1.067 61.252 62.300 0.032 0.000 1.066 225 V CB 1.071 32.892 31.823 -0.004 0.000 0.968 225 V HN 0.189 nan 8.190 nan 0.000 0.483 226 P HA 0.116 nan 4.420 nan 0.000 0.269 226 P C -0.560 176.853 177.300 0.187 0.000 1.215 226 P CA -0.141 63.080 63.100 0.202 0.000 0.780 226 P CB 0.393 32.266 31.700 0.288 0.000 0.898 227 V N 2.417 122.481 119.914 0.251 0.000 2.530 227 V HA 0.432 4.551 4.120 -0.001 0.000 0.282 227 V C 1.370 177.624 176.094 0.268 0.000 1.048 227 V CA 1.198 63.612 62.300 0.190 0.000 0.997 227 V CB 0.026 31.920 31.823 0.118 0.000 0.987 227 V HN 0.994 nan 8.190 nan 0.000 0.477 228 G N 4.271 113.145 108.800 0.124 0.000 2.131 228 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.223 228 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.223 228 G C -0.133 174.770 174.900 0.005 0.000 0.990 228 G CA -0.280 44.873 45.100 0.089 0.000 0.671 228 G HN 0.567 nan 8.290 nan 0.000 0.521 229 L N 0.741 121.971 121.223 0.011 0.000 2.367 229 L HA 0.560 4.899 4.340 -0.001 0.000 0.275 229 L C 1.243 178.127 176.870 0.023 0.000 1.129 229 L CA 0.928 55.752 54.840 -0.027 0.000 0.839 229 L CB 0.972 43.047 42.059 0.027 0.000 1.133 229 L HN 1.171 nan 8.230 nan 0.000 0.453 230 G N 2.308 111.091 108.800 -0.028 0.000 2.603 230 G HA2 0.003 3.962 3.960 -0.001 0.000 0.686 230 G HA3 0.003 3.962 3.960 -0.001 0.000 0.686 230 G C -0.966 173.901 174.900 -0.056 0.000 1.286 230 G CA -0.286 44.804 45.100 -0.017 0.000 0.871 230 G HN 0.747 nan 8.290 nan 0.000 0.568 231 S N -1.533 114.116 115.700 -0.086 0.000 2.550 231 S HA 0.645 5.114 4.470 -0.001 0.000 0.270 231 S C 0.452 174.971 174.600 -0.137 0.000 1.145 231 S CA 0.362 58.463 58.200 -0.165 0.000 0.852 231 S CB 1.124 64.155 63.200 -0.282 0.000 1.119 231 S HN 1.868 nan 8.310 nan 0.000 0.465 232 Y N 2.269 122.553 120.300 -0.027 0.000 2.523 232 Y HA 0.246 4.794 4.550 -0.002 0.000 0.279 232 Y C 1.727 177.619 175.900 -0.012 0.000 1.139 232 Y CA 0.666 58.756 58.100 -0.016 0.000 1.296 232 Y CB -0.898 37.559 38.460 -0.005 0.000 1.045 232 Y HN 0.365 nan 8.280 nan 0.000 0.538 233 V N -1.465 118.110 119.914 -0.566 0.000 3.078 233 V HA -0.019 4.101 4.120 -0.001 0.000 0.265 233 V C 0.337 176.369 176.094 -0.103 0.000 1.122 233 V CA 1.162 63.279 62.300 -0.306 0.000 1.141 233 V CB -0.739 30.856 31.823 -0.381 0.000 0.735 233 V HN 0.465 nan 8.190 nan 0.000 0.498 234 Q N -0.511 119.230 119.800 -0.098 0.000 2.391 234 Q HA 0.309 4.649 4.340 -0.001 0.000 0.279 234 Q C 0.004 175.957 176.000 -0.077 0.000 1.028 234 Q CA -0.336 55.437 55.803 -0.050 0.000 0.836 234 Q CB 1.098 29.758 28.738 -0.130 0.000 1.414 234 Q HN 0.420 nan 8.270 nan 0.000 0.397 235 W N 2.354 123.633 121.300 -0.035 0.000 2.402 235 W HA -0.014 4.642 4.660 -0.006 0.000 0.286 235 W C 0.207 176.698 176.519 -0.047 0.000 1.221 235 W CA 1.663 58.987 57.345 -0.034 0.000 1.257 235 W CB -0.270 29.174 29.460 -0.028 0.000 1.120 235 W HN 0.775 nan 8.180 nan 0.000 0.551 236 D N 0.545 120.132 120.400 -1.355 0.000 2.336 236 D HA -0.053 4.586 4.640 -0.001 0.000 0.229 236 D C 1.564 177.521 176.300 -0.572 0.000 1.061 236 D CA 0.161 53.401 54.000 -1.267 0.000 0.875 236 D CB -0.662 39.149 40.800 -1.649 0.000 0.904 236 D HN 0.244 nan 8.370 nan 0.000 0.525 237 R N 0.035 120.298 120.500 -0.394 0.000 2.362 237 R HA 0.168 4.507 4.340 -0.001 0.000 0.227 237 R C 0.187 176.382 176.300 -0.174 0.000 0.905 237 R CA -0.231 55.716 56.100 -0.254 0.000 1.067 237 R CB 0.561 30.723 30.300 -0.230 0.000 1.078 237 R HN 0.058 nan 8.270 nan 0.000 0.516 238 K N 1.504 121.809 120.400 -0.158 0.000 2.339 238 K HA 0.019 4.338 4.320 -0.001 0.000 0.286 238 K C 0.805 177.317 176.600 -0.145 0.000 1.050 238 K CA -0.225 55.995 56.287 -0.113 0.000 0.956 238 K CB 1.147 33.595 32.500 -0.086 0.000 0.990 238 K HN -0.082 nan 8.250 nan 0.000 0.475 239 L N 4.046 125.199 121.223 -0.116 0.000 2.217 239 L HA -0.137 4.202 4.340 -0.001 0.000 0.211 239 L C 1.525 178.196 176.870 -0.332 0.000 1.107 239 L CA 1.801 56.584 54.840 -0.095 0.000 0.783 239 L CB -0.321 41.813 42.059 0.126 0.000 0.919 239 L HN 0.750 nan 8.230 nan 0.000 0.442 240 D N -0.279 119.638 120.400 -0.805 0.000 2.144 240 D HA -0.152 4.488 4.640 -0.001 0.000 0.200 240 D C 1.957 177.884 176.300 -0.622 0.000 0.978 240 D CA 1.297 54.495 54.000 -1.337 0.000 0.833 240 D CB -0.610 38.922 40.800 -2.115 0.000 0.961 240 D HN 0.354 nan 8.370 nan 0.000 0.470 241 A N 0.880 123.477 122.820 -0.372 0.000 1.930 241 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 241 A C 2.352 179.913 177.584 -0.039 0.000 1.175 241 A CA 1.282 53.244 52.037 -0.125 0.000 0.627 241 A CB -0.547 18.427 19.000 -0.044 0.000 0.815 241 A HN 0.136 nan 8.150 nan 0.000 0.443 242 R N -0.591 119.864 120.500 -0.076 0.000 2.081 242 R HA -0.058 4.282 4.340 -0.001 0.000 0.235 242 R C 2.037 178.357 176.300 0.032 0.000 1.131 242 R CA 1.501 57.586 56.100 -0.025 0.000 0.960 242 R CB -0.542 29.734 30.300 -0.039 0.000 0.856 242 R HN 0.493 nan 8.270 nan 0.000 0.436 243 L N 0.171 121.430 121.223 0.059 0.000 2.083 243 L HA -0.179 4.161 4.340 -0.001 0.000 0.209 243 L C 2.675 179.651 176.870 0.176 0.000 1.083 243 L CA 1.133 56.063 54.840 0.150 0.000 0.752 243 L CB -0.557 41.665 42.059 0.273 0.000 0.899 243 L HN 0.278 nan 8.230 nan 0.000 0.433 244 A N -0.367 122.596 122.820 0.238 0.000 1.883 244 A HA -0.319 4.001 4.320 -0.001 0.000 0.217 244 A C 2.260 179.919 177.584 0.125 0.000 1.186 244 A CA 2.077 54.253 52.037 0.231 0.000 0.624 244 A CB -0.646 18.500 19.000 0.244 0.000 0.822 244 A HN 0.530 nan 8.150 nan 0.000 0.444 245 Q N -0.495 119.361 119.800 0.094 0.000 2.061 245 Q HA -0.154 4.186 4.340 -0.001 0.000 0.204 245 Q C 2.183 178.208 176.000 0.041 0.000 0.984 245 Q CA 1.934 57.777 55.803 0.066 0.000 0.846 245 Q CB -0.402 28.369 28.738 0.055 0.000 0.902 245 Q HN 0.579 nan 8.270 nan 0.000 0.421 246 A N 0.069 122.911 122.820 0.038 0.000 1.902 246 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 246 A C 2.234 179.791 177.584 -0.046 0.000 1.181 246 A CA 1.658 53.702 52.037 0.012 0.000 0.623 246 A CB -0.799 18.221 19.000 0.033 0.000 0.818 246 A HN 0.325 nan 8.150 nan 0.000 0.443 247 V N -0.523 119.366 119.914 -0.041 0.000 2.307 247 V HA -0.210 3.909 4.120 -0.001 0.000 0.245 247 V C 2.525 178.538 176.094 -0.135 0.000 1.045 247 V CA 1.943 64.162 62.300 -0.135 0.000 1.024 247 V CB -0.753 31.036 31.823 -0.057 0.000 0.651 247 V HN 0.354 nan 8.190 nan 0.000 0.449 248 V N 1.151 121.071 119.914 0.010 0.000 2.594 248 V HA -0.190 3.930 4.120 -0.001 0.000 0.253 248 V C 2.585 178.695 176.094 0.027 0.000 1.069 248 V CA 2.019 64.363 62.300 0.073 0.000 1.082 248 V CB -0.645 31.235 31.823 0.094 0.000 0.680 248 V HN 0.779 nan 8.190 nan 0.000 0.469 249 S N -0.716 114.971 115.700 -0.021 0.000 2.555 249 S HA 0.083 4.552 4.470 -0.001 0.000 0.230 249 S C 0.733 175.298 174.600 -0.059 0.000 0.978 249 S CA 0.153 58.341 58.200 -0.019 0.000 0.934 249 S CB -0.658 62.537 63.200 -0.009 0.000 0.766 249 S HN 0.503 nan 8.310 nan 0.000 0.533 250 I N 2.914 123.376 120.570 -0.180 0.000 2.588 250 I HA 0.098 4.268 4.170 -0.001 0.000 0.283 250 I C -0.049 176.060 176.117 -0.013 0.000 1.119 250 I CA -0.603 60.551 61.300 -0.244 0.000 1.419 250 I CB 0.127 37.641 38.000 -0.809 0.000 1.394 250 I HN 0.100 nan 8.210 nan 0.000 0.562 251 N N 5.070 123.791 118.700 0.037 0.000 2.292 251 N HA 0.130 4.869 4.740 -0.001 0.000 0.258 251 N C 0.804 176.436 175.510 0.205 0.000 1.261 251 N CA 1.142 54.241 53.050 0.083 0.000 0.845 251 N CB 0.377 38.890 38.487 0.044 0.000 1.064 251 N HN 0.846 nan 8.380 nan 0.000 0.471 252 A N 0.316 123.211 122.820 0.125 0.000 3.383 252 A HA -0.240 4.079 4.320 -0.001 0.000 0.264 252 A C -0.060 177.586 177.584 0.104 0.000 1.154 252 A CA 0.509 52.592 52.037 0.077 0.000 1.179 252 A CB -2.402 16.610 19.000 0.020 0.000 1.133 252 A HN 0.447 nan 8.150 nan 0.000 0.933 253 F N 0.219 120.148 119.950 -0.036 0.000 2.412 253 F HA 0.549 5.074 4.527 -0.003 0.000 0.348 253 F C 1.423 177.208 175.800 -0.024 0.000 1.102 253 F CA 0.036 58.017 58.000 -0.032 0.000 1.196 253 F CB 1.040 40.025 39.000 -0.026 0.000 1.144 253 F HN -0.009 nan 8.300 nan 0.000 0.541 254 K N 1.923 122.358 120.400 0.058 0.000 2.506 254 K HA 0.444 4.763 4.320 -0.001 0.000 0.204 254 K C 0.132 176.754 176.600 0.036 0.000 1.045 254 K CA -0.033 56.273 56.287 0.032 0.000 1.074 254 K CB 0.914 33.397 32.500 -0.028 0.000 0.842 254 K HN 0.802 nan 8.250 nan 0.000 0.514 255 G N -0.199 108.652 108.800 0.084 0.000 2.340 255 G HA2 0.336 4.296 3.960 -0.001 0.000 0.298 255 G HA3 0.336 4.296 3.960 -0.001 0.000 0.298 255 G C -2.038 172.937 174.900 0.124 0.000 1.498 255 G CA -0.477 44.678 45.100 0.091 0.000 0.847 255 G HN -0.058 nan 8.290 nan 0.000 0.594 256 V N -0.023 119.982 119.914 0.151 0.000 3.048 256 V HA 0.936 5.055 4.120 -0.001 0.000 0.303 256 V C -1.272 174.877 176.094 0.092 0.000 1.214 256 V CA -0.102 62.240 62.300 0.069 0.000 0.984 256 V CB 2.035 33.883 31.823 0.042 0.000 1.054 256 V HN 1.417 nan 8.190 nan 0.000 0.430 257 E N 4.254 124.403 120.200 -0.086 0.000 2.412 257 E HA 0.617 4.966 4.350 -0.001 0.000 0.279 257 E C -2.110 174.324 176.600 -0.277 0.000 0.984 257 E CA -0.793 55.621 56.400 0.025 0.000 0.788 257 E CB 2.322 32.169 29.700 0.245 0.000 1.277 257 E HN 0.398 nan 8.360 nan 0.000 0.455 258 F N 0.606 120.613 119.950 0.095 0.000 2.520 258 F HA 0.605 5.128 4.527 -0.006 0.000 0.322 258 F C 1.163 177.036 175.800 0.122 0.000 1.103 258 F CA 0.605 58.679 58.000 0.124 0.000 0.926 258 F CB 2.062 41.133 39.000 0.118 0.000 1.154 258 F HN 0.941 nan 8.300 nan 0.000 0.453 259 G N 2.409 111.370 108.800 0.269 0.000 2.583 259 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.292 259 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.292 259 G C 0.973 175.956 174.900 0.140 0.000 1.203 259 G CA 0.349 45.563 45.100 0.191 0.000 0.987 259 G HN 0.682 nan 8.290 nan 0.000 0.554 260 L N 2.309 123.606 121.223 0.124 0.000 2.191 260 L HA 0.218 4.557 4.340 -0.001 0.000 0.212 260 L C 2.438 179.380 176.870 0.121 0.000 1.103 260 L CA 1.668 56.571 54.840 0.105 0.000 0.769 260 L CB -1.250 40.866 42.059 0.095 0.000 0.908 260 L HN 1.966 nan 8.230 nan 0.000 0.438 261 G N -0.381 108.500 108.800 0.134 0.000 2.528 261 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.262 261 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.262 261 G C 0.324 175.288 174.900 0.107 0.000 1.200 261 G CA 0.345 45.532 45.100 0.145 0.000 0.951 261 G HN 0.088 nan 8.290 nan 0.000 0.566 262 F N 1.425 121.439 119.950 0.107 0.000 2.307 262 F HA 0.029 4.552 4.527 -0.006 0.000 0.301 262 F C 2.620 178.553 175.800 0.220 0.000 1.076 262 F CA 2.150 60.242 58.000 0.153 0.000 1.383 262 F CB -0.104 38.977 39.000 0.135 0.000 1.055 262 F HN 0.649 nan 8.300 nan 0.000 0.526 263 E N 0.338 120.692 120.200 0.257 0.000 2.153 263 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 263 E C 2.330 179.074 176.600 0.239 0.000 0.988 263 E CA 0.875 57.386 56.400 0.184 0.000 0.811 263 E CB -0.146 29.596 29.700 0.071 0.000 0.746 263 E HN 0.334 nan 8.360 nan 0.000 0.466 264 A N 0.534 123.451 122.820 0.161 0.000 2.076 264 A HA -0.110 4.210 4.320 -0.001 0.000 0.220 264 A C 2.220 179.873 177.584 0.115 0.000 1.160 264 A CA 1.480 53.584 52.037 0.111 0.000 0.653 264 A CB -0.807 18.230 19.000 0.061 0.000 0.801 264 A HN 0.409 nan 8.150 nan 0.000 0.455 265 G N -3.037 105.861 108.800 0.164 0.000 2.920 265 G HA2 0.127 4.087 3.960 -0.001 0.000 0.208 265 G HA3 0.127 4.087 3.960 -0.001 0.000 0.208 265 G C 0.849 175.720 174.900 -0.047 0.000 1.159 265 G CA 0.549 45.670 45.100 0.035 0.000 0.784 265 G HN 0.570 nan 8.290 nan 0.000 0.535 266 Y N -0.058 120.267 120.300 0.041 0.000 2.481 266 Y HA 0.400 4.948 4.550 -0.002 0.000 0.247 266 Y C 1.470 177.389 175.900 0.031 0.000 1.151 266 Y CA -0.545 57.578 58.100 0.040 0.000 1.238 266 Y CB 0.514 39.003 38.460 0.049 0.000 1.179 266 Y HN -0.023 nan 8.280 nan 0.000 0.524 267 R N 0.087 120.681 120.500 0.157 0.000 2.923 267 R HA 0.516 4.856 4.340 -0.001 0.000 0.252 267 R C -0.571 175.765 176.300 0.061 0.000 1.130 267 R CA -1.177 54.984 56.100 0.102 0.000 1.043 267 R CB 1.538 31.894 30.300 0.093 0.000 1.205 267 R HN -0.073 nan 8.270 nan 0.000 0.495 268 K N -0.262 120.167 120.400 0.048 0.000 2.087 268 K HA 0.218 4.538 4.320 -0.001 0.000 0.255 268 K C 1.389 178.008 176.600 0.031 0.000 0.988 268 K CA -0.111 56.196 56.287 0.033 0.000 0.915 268 K CB 0.955 33.472 32.500 0.029 0.000 1.043 268 K HN 0.764 nan 8.250 nan 0.000 0.457 269 G N 0.484 109.298 108.800 0.022 0.000 2.505 269 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.220 269 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.220 269 G C 1.435 176.350 174.900 0.025 0.000 1.145 269 G CA 1.627 46.739 45.100 0.021 0.000 0.761 269 G HN 0.662 nan 8.290 nan 0.000 0.571 270 S N -0.172 115.542 115.700 0.024 0.000 2.447 270 S HA -0.044 4.425 4.470 -0.001 0.000 0.233 270 S C 1.990 176.607 174.600 0.030 0.000 1.006 270 S CA 1.301 59.516 58.200 0.025 0.000 0.957 270 S CB -0.155 63.059 63.200 0.022 0.000 0.773 270 S HN 0.594 nan 8.310 nan 0.000 0.507 271 Q N 0.391 120.211 119.800 0.034 0.000 2.360 271 Q HA 0.336 4.676 4.340 -0.001 0.000 0.202 271 Q C -0.054 175.972 176.000 0.043 0.000 0.915 271 Q CA -0.011 55.815 55.803 0.038 0.000 0.943 271 Q CB 0.468 29.231 28.738 0.042 0.000 1.064 271 Q HN 0.410 nan 8.270 nan 0.000 0.511 275 E N 1.280 121.509 120.200 0.049 0.000 2.442 275 E HA 0.158 4.508 4.350 -0.001 0.000 0.262 275 E C 0.281 176.926 176.600 0.074 0.000 1.004 275 E CA 0.227 56.661 56.400 0.056 0.000 0.928 275 E CB 1.280 31.011 29.700 0.052 0.000 0.937 275 E HN 0.348 nan 8.360 nan 0.000 0.446 276 I N 4.251 124.875 120.570 0.090 0.000 2.365 276 I HA 0.199 4.369 4.170 -0.001 0.000 0.291 276 I C -0.108 176.112 176.117 0.172 0.000 1.004 276 I CA -0.204 61.179 61.300 0.138 0.000 1.311 276 I CB 0.437 38.522 38.000 0.141 0.000 1.401 276 I HN 0.216 nan 8.210 nan 0.000 0.491 277 L N 5.158 126.500 121.223 0.198 0.000 2.323 277 L HA 0.598 4.938 4.340 -0.001 0.000 0.265 277 L C -1.309 175.709 176.870 0.247 0.000 1.012 277 L CA -0.776 54.175 54.840 0.184 0.000 0.820 277 L CB 2.322 44.440 42.059 0.098 0.000 1.334 277 L HN 0.599 nan 8.230 nan 0.000 0.427 278 W N 1.223 122.497 121.300 -0.044 0.000 3.129 278 W HA 0.614 5.273 4.660 -0.002 0.000 0.333 278 W C -1.005 175.423 176.519 -0.151 0.000 1.141 278 W CA -0.279 56.943 57.345 -0.206 0.000 1.224 278 W CB 2.063 31.269 29.460 -0.423 0.000 1.393 278 W HN 0.561 nan 8.180 nan 0.000 0.499 279 S N 3.430 118.490 115.700 -1.067 0.000 2.564 279 S HA 0.323 4.792 4.470 -0.001 0.000 0.274 279 S C 0.392 173.934 174.600 -1.763 0.000 1.124 279 S CA -0.781 56.791 58.200 -1.047 0.000 0.869 279 S CB 2.109 65.025 63.200 -0.473 0.000 1.105 279 S HN 0.700 nan 8.310 nan 0.000 0.472 280 K N 0.889 120.544 120.400 -1.241 0.000 2.211 280 K HA -0.120 4.200 4.320 -0.001 0.000 0.204 280 K C 0.874 177.186 176.600 -0.480 0.000 1.047 280 K CA 1.738 57.575 56.287 -0.750 0.000 0.935 280 K CB -0.306 32.062 32.500 -0.220 0.000 0.728 280 K HN 0.605 nan 8.250 nan 0.000 0.452 281 E N 1.185 121.132 120.200 -0.423 0.000 2.060 281 E HA -0.075 4.274 4.350 -0.001 0.000 0.189 281 E C 1.160 177.596 176.600 -0.273 0.000 0.974 281 E CA 1.250 57.489 56.400 -0.269 0.000 0.808 281 E CB 0.139 29.722 29.700 -0.196 0.000 0.768 281 E HN 0.342 nan 8.360 nan 0.000 0.453 282 D N -0.912 119.277 120.400 -0.352 0.000 2.407 282 D HA 0.205 4.844 4.640 -0.001 0.000 0.208 282 D C 0.957 177.085 176.300 -0.287 0.000 1.083 282 D CA 0.806 54.651 54.000 -0.259 0.000 0.844 282 D CB 0.793 41.476 40.800 -0.196 0.000 0.967 282 D HN 0.184 nan 8.370 nan 0.000 0.506 283 G N 0.746 109.220 108.800 -0.544 0.000 2.528 283 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.262 283 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.262 283 G C -0.542 174.116 174.900 -0.403 0.000 1.200 283 G CA -0.542 44.270 45.100 -0.479 0.000 0.951 283 G HN 0.221 nan 8.290 nan 0.000 0.566 284 Y N 0.996 121.364 120.300 0.114 0.000 2.309 284 Y HA 0.581 5.131 4.550 -0.000 0.000 0.327 284 Y C 1.253 177.189 175.900 0.060 0.000 1.172 284 Y CA 0.918 59.128 58.100 0.183 0.000 1.280 284 Y CB 1.802 40.402 38.460 0.233 0.000 1.234 284 Y HN 0.842 nan 8.280 nan 0.000 0.512 285 T N 2.426 117.100 114.554 0.200 0.000 2.618 285 T HA 0.618 4.967 4.350 -0.001 0.000 0.286 285 T C -1.352 173.418 174.700 0.116 0.000 1.027 285 T CA -0.918 61.247 62.100 0.108 0.000 1.063 285 T CB 1.083 69.972 68.868 0.034 0.000 1.440 285 T HN 0.411 nan 8.240 nan 0.000 0.505 286 R N 1.229 121.773 120.500 0.074 0.000 2.686 286 R HA 0.473 4.813 4.340 -0.001 0.000 0.286 286 R C 0.832 177.163 176.300 0.051 0.000 0.969 286 R CA -0.762 55.379 56.100 0.068 0.000 0.898 286 R CB 1.382 31.714 30.300 0.054 0.000 1.183 286 R HN 0.701 nan 8.270 nan 0.000 0.456 287 R N 0.263 120.794 120.500 0.051 0.000 2.092 287 R HA -0.033 4.307 4.340 -0.001 0.000 0.231 287 R C 0.259 176.580 176.300 0.035 0.000 1.119 287 R CA 1.690 57.814 56.100 0.040 0.000 0.970 287 R CB 0.314 30.638 30.300 0.041 0.000 0.864 287 R HN 0.761 nan 8.270 nan 0.000 0.440 288 T N -3.230 111.347 114.554 0.039 0.000 2.888 288 T HA 0.260 4.609 4.350 -0.001 0.000 0.288 288 T C -0.322 174.404 174.700 0.043 0.000 1.063 288 T CA -0.924 61.200 62.100 0.039 0.000 1.010 288 T CB 1.567 70.459 68.868 0.041 0.000 1.214 288 T HN -0.061 nan 8.240 nan 0.000 0.533 289 N N -0.226 118.502 118.700 0.047 0.000 2.553 289 N HA 0.232 4.971 4.740 -0.001 0.000 0.298 289 N C 0.592 176.144 175.510 0.070 0.000 1.596 289 N CA -0.457 52.625 53.050 0.054 0.000 0.910 289 N CB -0.400 38.116 38.487 0.048 0.000 1.336 289 N HN 0.480 nan 8.380 nan 0.000 0.497 290 N N 0.100 118.841 118.700 0.069 0.000 2.258 290 N HA -0.092 4.647 4.740 -0.001 0.000 0.187 290 N C 1.097 176.667 175.510 0.101 0.000 1.012 290 N CA 0.927 54.024 53.050 0.078 0.000 0.870 290 N CB 0.199 38.726 38.487 0.067 0.000 0.977 290 N HN 0.494 nan 8.380 nan 0.000 0.434 291 L N -0.607 120.678 121.223 0.104 0.000 2.558 291 L HA 0.164 4.503 4.340 -0.001 0.000 0.225 291 L C 1.093 178.084 176.870 0.202 0.000 1.128 291 L CA 0.148 55.069 54.840 0.134 0.000 0.868 291 L CB -0.286 41.837 42.059 0.105 0.000 1.006 291 L HN 0.130 nan 8.230 nan 0.000 0.454 292 G N 0.323 109.226 108.800 0.171 0.000 2.221 292 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.265 292 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.265 292 G C 0.932 175.931 174.900 0.165 0.000 1.041 292 G CA 0.318 45.549 45.100 0.219 0.000 0.807 292 G HN 0.657 nan 8.290 nan 0.000 0.502 293 G N -2.512 106.296 108.800 0.013 0.000 2.179 293 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.260 293 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.260 293 G C 0.210 174.831 174.900 -0.465 0.000 0.977 293 G CA 0.590 45.557 45.100 -0.222 0.000 0.641 293 G HN 1.347 nan 8.290 nan 0.000 0.533 294 F N 0.342 120.318 119.950 0.042 0.000 2.532 294 F HA 0.705 5.236 4.527 0.006 0.000 0.321 294 F C 0.294 176.089 175.800 -0.008 0.000 1.089 294 F CA -0.816 57.182 58.000 -0.003 0.000 0.926 294 F CB 2.106 41.058 39.000 -0.080 0.000 1.168 294 F HN -0.005 nan 8.300 nan 0.000 0.459 295 E N 0.703 121.007 120.200 0.174 0.000 2.281 295 E HA 0.451 4.801 4.350 -0.001 0.000 0.266 295 E C 0.039 176.695 176.600 0.092 0.000 0.893 295 E CA -0.454 56.001 56.400 0.092 0.000 0.798 295 E CB 1.862 31.587 29.700 0.042 0.000 1.245 295 E HN 0.889 nan 8.360 nan 0.000 0.410 296 G N 2.680 111.518 108.800 0.064 0.000 2.198 296 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.260 296 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.260 296 G C 0.639 175.615 174.900 0.127 0.000 1.025 296 G CA 0.467 45.613 45.100 0.077 0.000 0.769 296 G HN 1.247 nan 8.290 nan 0.000 0.507 300 N N 0.484 119.110 118.700 -0.124 0.000 2.205 300 N HA 0.370 5.110 4.740 -0.001 0.000 0.201 300 N C 1.589 177.087 175.510 -0.020 0.000 1.128 300 N CA 0.543 53.568 53.050 -0.041 0.000 0.867 300 N CB 0.367 38.839 38.487 -0.025 0.000 0.996 300 N HN 1.728 nan 8.380 nan 0.000 0.503 301 G N -0.703 108.072 108.800 -0.040 0.000 2.213 301 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.236 301 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.236 301 G C -0.105 174.784 174.900 -0.018 0.000 0.991 301 G CA -0.081 45.015 45.100 -0.007 0.000 0.629 301 G HN 0.352 nan 8.290 nan 0.000 0.517 302 Q N 0.830 120.609 119.800 -0.035 0.000 2.396 302 Q HA 0.414 4.754 4.340 -0.001 0.000 0.221 302 Q C -2.338 173.638 176.000 -0.040 0.000 1.025 302 Q CA -1.560 54.229 55.803 -0.023 0.000 0.946 302 Q CB 0.030 28.762 28.738 -0.010 0.000 1.224 302 Q HN 0.210 nan 8.270 nan 0.000 0.539 303 P HA 0.027 nan 4.420 nan 0.000 0.265 303 P C -0.392 176.901 177.300 -0.011 0.000 1.193 303 P CA 0.433 63.531 63.100 -0.003 0.000 0.765 303 P CB 0.290 32.001 31.700 0.020 0.000 0.823 304 I N 3.166 123.729 120.570 -0.011 0.000 2.452 304 I HA 0.076 4.245 4.170 -0.001 0.000 0.287 304 I C -0.050 176.144 176.117 0.129 0.000 1.079 304 I CA 0.029 61.352 61.300 0.039 0.000 1.387 304 I CB 0.508 38.560 38.000 0.087 0.000 1.404 304 I HN -0.002 nan 8.210 nan 0.000 0.522 305 V N 7.879 127.906 119.914 0.188 0.000 2.376 305 V HA 0.421 4.540 4.120 -0.001 0.000 0.287 305 V C -0.334 175.849 176.094 0.147 0.000 1.015 305 V CA -0.612 61.781 62.300 0.155 0.000 0.834 305 V CB 1.971 33.873 31.823 0.131 0.000 1.001 305 V HN 0.468 nan 8.190 nan 0.000 0.428 306 V N 6.706 126.648 119.914 0.047 0.000 2.760 306 V HA 0.679 4.799 4.120 -0.001 0.000 0.309 306 V C -0.696 175.333 176.094 -0.109 0.000 1.077 306 V CA -0.523 61.681 62.300 -0.160 0.000 0.910 306 V CB 2.364 34.047 31.823 -0.232 0.000 1.008 306 V HN 0.909 nan 8.190 nan 0.000 0.424 307 R N 3.773 124.185 120.500 -0.146 0.000 2.670 307 R HA 0.770 5.109 4.340 -0.001 0.000 0.289 307 R C -0.314 175.964 176.300 -0.035 0.000 0.965 307 R CA -0.522 55.538 56.100 -0.066 0.000 0.899 307 R CB 2.265 32.535 30.300 -0.049 0.000 1.173 307 R HN 0.891 nan 8.270 nan 0.000 0.456 308 G N 1.057 109.887 108.800 0.051 0.000 2.591 308 G HA2 0.474 4.433 3.960 -0.001 0.000 0.306 308 G HA3 0.474 4.433 3.960 -0.001 0.000 0.306 308 G C -1.208 173.655 174.900 -0.061 0.000 1.334 308 G CA -0.419 44.783 45.100 0.171 0.000 0.981 308 G HN 0.376 nan 8.290 nan 0.000 0.491 312 P HA 0.136 nan 4.420 nan 0.000 0.269 312 P C -0.248 177.043 177.300 -0.014 0.000 1.215 312 P CA -0.272 62.811 63.100 -0.029 0.000 0.780 312 P CB 0.337 32.035 31.700 -0.004 0.000 0.898 313 I N 4.166 124.737 120.570 0.003 0.000 2.752 313 I HA -0.089 4.081 4.170 -0.001 0.000 0.289 313 I C -1.242 174.907 176.117 0.054 0.000 1.197 313 I CA -0.811 60.508 61.300 0.030 0.000 1.432 313 I CB 0.547 38.570 38.000 0.039 0.000 1.359 313 I HN 0.355 nan 8.210 nan 0.000 0.571 314 P HA -0.058 nan 4.420 nan 0.000 0.219 314 P C 0.194 177.580 177.300 0.142 0.000 1.150 314 P CA 0.960 64.122 63.100 0.105 0.000 0.814 314 P CB 0.143 31.925 31.700 0.137 0.000 0.787 315 T N 1.503 116.164 114.554 0.179 0.000 2.743 315 T HA 0.264 4.613 4.350 -0.001 0.000 0.290 315 T C 0.052 174.872 174.700 0.199 0.000 0.908 315 T CA 0.033 62.248 62.100 0.191 0.000 1.092 315 T CB -0.305 68.691 68.868 0.214 0.000 0.882 315 T HN -0.221 nan 8.240 nan 0.000 0.531 316 L N 3.185 124.519 121.223 0.184 0.000 2.322 316 L HA 0.370 4.710 4.340 -0.001 0.000 0.279 316 L C 0.743 177.790 176.870 0.296 0.000 1.036 316 L CA -0.573 54.378 54.840 0.185 0.000 0.807 316 L CB 0.796 42.923 42.059 0.114 0.000 1.226 316 L HN 0.518 nan 8.230 nan 0.000 0.433 317 Y N 0.455 120.769 120.300 0.024 0.000 2.516 317 Y HA 0.080 4.629 4.550 -0.002 0.000 0.291 317 Y C 0.618 176.528 175.900 0.017 0.000 1.131 317 Y CA 0.306 58.418 58.100 0.021 0.000 1.281 317 Y CB -0.086 38.383 38.460 0.014 0.000 1.013 317 Y HN 0.365 nan 8.280 nan 0.000 0.554 318 K N 2.220 122.713 120.400 0.156 0.000 2.356 318 K HA 0.227 4.546 4.320 -0.001 0.000 0.243 318 K C -2.683 173.961 176.600 0.072 0.000 1.072 318 K CA -1.788 54.549 56.287 0.083 0.000 1.014 318 K CB 0.776 33.312 32.500 0.061 0.000 1.523 318 K HN -0.032 nan 8.250 nan 0.000 0.455 319 P HA -0.008 nan 4.420 nan 0.000 0.267 319 P C -0.046 177.285 177.300 0.052 0.000 1.200 319 P CA 0.059 63.196 63.100 0.062 0.000 0.772 319 P CB 0.837 32.568 31.700 0.051 0.000 0.855 323 V N 2.347 122.366 119.914 0.176 0.000 2.841 323 V HA 0.458 4.578 4.120 -0.001 0.000 0.310 323 V C -1.209 175.004 176.094 0.198 0.000 1.090 323 V CA -0.808 61.605 62.300 0.189 0.000 0.930 323 V CB 1.855 33.773 31.823 0.158 0.000 1.014 323 V HN 0.860 nan 8.190 nan 0.000 0.425 324 D N 3.655 124.174 120.400 0.198 0.000 2.344 324 D HA 0.147 4.786 4.640 -0.001 0.000 0.253 324 D C 1.290 177.556 176.300 -0.057 0.000 1.255 324 D CA -0.230 53.804 54.000 0.058 0.000 0.894 324 D CB 1.160 41.986 40.800 0.044 0.000 1.067 324 D HN 0.650 nan 8.370 nan 0.000 0.492 325 I N 0.725 121.223 120.570 -0.121 0.000 3.083 325 I HA -0.082 4.087 4.170 -0.001 0.000 0.273 325 I C 1.252 177.233 176.117 -0.227 0.000 1.297 325 I CA 0.690 61.920 61.300 -0.117 0.000 1.452 325 I CB -0.004 37.956 38.000 -0.066 0.000 1.078 325 I HN 0.228 nan 8.210 nan 0.000 0.484 326 E N 1.161 121.228 120.200 -0.221 0.000 2.216 326 E HA -0.060 4.289 4.350 -0.001 0.000 0.192 326 E C 1.867 178.332 176.600 -0.224 0.000 0.973 326 E CA 1.419 57.695 56.400 -0.207 0.000 0.851 326 E CB 0.279 29.886 29.700 -0.155 0.000 0.804 326 E HN 0.728 nan 8.360 nan 0.000 0.477 327 T N -4.168 110.280 114.554 -0.176 0.000 2.975 327 T HA 0.094 4.444 4.350 -0.001 0.000 0.257 327 T C 0.237 174.923 174.700 -0.025 0.000 1.003 327 T CA 0.042 62.089 62.100 -0.089 0.000 0.932 327 T CB -0.033 68.843 68.868 0.014 0.000 1.087 327 T HN 0.241 nan 8.240 nan 0.000 0.512 328 H N 0.655 119.749 119.070 0.040 0.000 3.080 328 H HA -0.114 4.441 4.556 -0.001 0.000 0.254 328 H C -0.189 175.181 175.328 0.069 0.000 1.179 328 H CA 0.734 56.810 56.048 0.048 0.000 1.144 328 H CB -1.703 28.080 29.762 0.035 0.000 1.261 328 H HN 0.562 nan 8.280 nan 0.000 0.333 329 E N 1.341 121.650 120.200 0.181 0.000 2.318 329 E HA 0.246 4.595 4.350 -0.001 0.000 0.265 329 E C -2.287 174.435 176.600 0.204 0.000 1.069 329 E CA -1.965 54.540 56.400 0.176 0.000 0.893 329 E CB 0.788 30.597 29.700 0.182 0.000 1.076 329 E HN 0.056 nan 8.360 nan 0.000 0.414 330 P HA 0.094 nan 4.420 nan 0.000 0.271 330 P C -1.474 175.949 177.300 0.206 0.000 1.216 330 P CA 0.233 63.423 63.100 0.150 0.000 0.776 330 P CB 0.312 32.061 31.700 0.082 0.000 0.881 331 Y N -0.092 120.218 120.300 0.016 0.000 2.641 331 Y HA 0.268 4.818 4.550 -0.001 0.000 0.333 331 Y C -0.229 175.638 175.900 -0.056 0.000 1.174 331 Y CA -1.020 57.045 58.100 -0.057 0.000 1.057 331 Y CB 1.912 40.303 38.460 -0.114 0.000 1.322 331 Y HN 0.132 nan 8.280 nan 0.000 0.457 332 K N 2.351 122.785 120.400 0.056 0.000 2.270 332 K HA 0.586 4.906 4.320 -0.001 0.000 0.276 332 K C -0.180 176.496 176.600 0.127 0.000 1.023 332 K CA -0.066 56.256 56.287 0.058 0.000 0.955 332 K CB 0.821 33.309 32.500 -0.019 0.000 0.975 332 K HN 0.670 nan 8.250 nan 0.000 0.471 333 A N 2.197 125.087 122.820 0.116 0.000 2.536 333 A HA -0.021 4.299 4.320 -0.001 0.000 0.234 333 A C 0.505 178.162 177.584 0.121 0.000 1.076 333 A CA 0.189 52.308 52.037 0.136 0.000 0.769 333 A CB 0.157 19.225 19.000 0.113 0.000 1.020 333 A HN 0.724 nan 8.150 nan 0.000 0.508 334 T N 0.304 114.943 114.554 0.143 0.000 2.900 334 T HA 0.352 4.702 4.350 -0.001 0.000 0.307 334 T C -0.183 174.547 174.700 0.050 0.000 1.065 334 T CA -0.094 62.070 62.100 0.107 0.000 1.105 334 T CB -0.064 68.863 68.868 0.099 0.000 0.979 334 T HN 0.600 nan 8.240 nan 0.000 0.544 335 V N 6.277 126.191 119.914 -0.001 0.000 2.313 335 V HA 0.388 4.507 4.120 -0.001 0.000 0.278 335 V C 0.247 176.291 176.094 -0.084 0.000 1.017 335 V CA -0.670 61.589 62.300 -0.069 0.000 0.823 335 V CB 1.159 32.865 31.823 -0.195 0.000 1.010 335 V HN 0.859 nan 8.190 nan 0.000 0.443 336 E N 3.093 123.285 120.200 -0.013 0.000 2.267 336 E HA 0.412 4.761 4.350 -0.001 0.000 0.258 336 E C 0.017 176.657 176.600 0.067 0.000 1.074 336 E CA -1.012 55.405 56.400 0.028 0.000 0.915 336 E CB 1.355 31.095 29.700 0.066 0.000 1.186 336 E HN 0.446 nan 8.360 nan 0.000 0.439 337 R N 0.522 121.099 120.500 0.128 0.000 2.449 337 R HA 0.184 4.523 4.340 -0.001 0.000 0.296 337 R C -0.734 175.722 176.300 0.261 0.000 1.047 337 R CA 0.539 56.769 56.100 0.217 0.000 1.018 337 R CB 0.225 30.642 30.300 0.195 0.000 0.962 337 R HN 0.345 nan 8.270 nan 0.000 0.428 338 S N 2.340 118.248 115.700 0.348 0.000 2.588 338 S HA 0.274 4.744 4.470 -0.001 0.000 0.269 338 S C -1.676 172.953 174.600 0.048 0.000 1.157 338 S CA -1.024 57.302 58.200 0.210 0.000 0.824 338 S CB 1.781 65.132 63.200 0.250 0.000 1.126 338 S HN 0.586 nan 8.310 nan 0.000 0.464 339 D N 1.706 122.105 120.400 -0.002 0.000 2.387 339 D HA 0.369 5.008 4.640 -0.001 0.000 0.255 339 D C -1.485 174.744 176.300 -0.118 0.000 1.081 339 D CA -1.494 52.456 54.000 -0.084 0.000 0.994 339 D CB 0.680 41.458 40.800 -0.037 0.000 1.127 339 D HN 0.196 nan 8.370 nan 0.000 0.513 340 P HA -0.033 nan 4.420 nan 0.000 0.224 340 P C 0.413 177.692 177.300 -0.035 0.000 1.157 340 P CA 0.918 63.947 63.100 -0.119 0.000 0.799 340 P CB 0.783 32.398 31.700 -0.142 0.000 0.809 341 T N -2.042 112.516 114.554 0.007 0.000 2.830 341 T HA 0.600 4.950 4.350 -0.001 0.000 0.322 341 T C -1.627 173.115 174.700 0.070 0.000 1.501 341 T CA -0.101 62.042 62.100 0.072 0.000 1.036 341 T CB 1.000 69.999 68.868 0.219 0.000 1.379 341 T HN -0.113 nan 8.240 nan 0.000 0.493 342 A N 3.022 125.868 122.820 0.044 0.000 2.573 342 A HA 0.450 4.770 4.320 -0.001 0.000 0.269 342 A C 1.167 178.753 177.584 0.004 0.000 0.901 342 A CA -0.181 51.881 52.037 0.042 0.000 1.066 342 A CB -0.185 18.837 19.000 0.036 0.000 1.221 342 A HN 0.740 nan 8.150 nan 0.000 0.483 343 L N 0.779 121.954 121.223 -0.080 0.000 1.989 343 L HA 0.002 4.342 4.340 -0.001 0.000 0.211 343 L C -0.865 175.924 176.870 -0.135 0.000 1.071 343 L CA 2.772 57.463 54.840 -0.248 0.000 0.749 343 L CB -0.801 40.823 42.059 -0.724 0.000 0.890 343 L HN 0.236 nan 8.230 nan 0.000 0.431 344 P HA -0.165 nan 4.420 nan 0.000 0.215 344 P C 1.532 178.860 177.300 0.046 0.000 1.153 344 P CA 1.996 65.120 63.100 0.040 0.000 0.853 344 P CB -0.210 31.571 31.700 0.135 0.000 0.788 345 A N 0.180 123.029 122.820 0.049 0.000 1.877 345 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 345 A C 2.348 179.966 177.584 0.056 0.000 1.186 345 A CA 2.168 54.233 52.037 0.048 0.000 0.620 345 A CB -1.678 17.348 19.000 0.044 0.000 0.822 345 A HN 0.191 nan 8.150 nan 0.000 0.443 346 A N -0.170 122.693 122.820 0.072 0.000 1.978 346 A HA 0.241 4.561 4.320 -0.001 0.000 0.220 346 A C 1.721 179.407 177.584 0.169 0.000 1.170 346 A CA 1.404 53.536 52.037 0.158 0.000 0.636 346 A CB -1.434 17.692 19.000 0.210 0.000 0.810 346 A HN 0.849 nan 8.150 nan 0.000 0.448 352 A N 1.297 124.107 122.820 -0.016 0.000 1.902 352 A HA -0.018 4.302 4.320 -0.001 0.000 0.217 352 A C 2.153 179.713 177.584 -0.040 0.000 1.181 352 A CA 1.684 53.702 52.037 -0.031 0.000 0.623 352 A CB -0.472 18.502 19.000 -0.044 0.000 0.818 352 A HN 0.158 nan 8.150 nan 0.000 0.443 353 V N -0.609 119.279 119.914 -0.043 0.000 2.379 353 V HA -0.177 3.943 4.120 -0.001 0.000 0.245 353 V C 2.581 178.677 176.094 0.002 0.000 1.044 353 V CA 1.716 63.996 62.300 -0.033 0.000 1.036 353 V CB -0.536 31.247 31.823 -0.066 0.000 0.664 353 V HN 0.357 nan 8.190 nan 0.000 0.453 354 V N 0.548 120.467 119.914 0.008 0.000 2.255 354 V HA -0.314 3.805 4.120 -0.001 0.000 0.247 354 V C 2.755 178.881 176.094 0.054 0.000 1.051 354 V CA 2.298 64.628 62.300 0.050 0.000 1.018 354 V CB -1.209 30.650 31.823 0.059 0.000 0.641 354 V HN 0.566 nan 8.190 nan 0.000 0.445 355 A N -0.529 122.311 122.820 0.033 0.000 1.940 355 A HA -0.257 4.062 4.320 -0.001 0.000 0.219 355 A C 2.369 179.967 177.584 0.022 0.000 1.176 355 A CA 2.605 54.659 52.037 0.030 0.000 0.631 355 A CB -1.008 18.000 19.000 0.014 0.000 0.814 355 A HN 0.544 nan 8.150 nan 0.000 0.446 356 T N -0.316 114.239 114.554 0.002 0.000 2.652 356 T HA -0.149 4.200 4.350 -0.001 0.000 0.267 356 T C 1.884 176.615 174.700 0.052 0.000 1.039 356 T CA 1.728 63.824 62.100 -0.006 0.000 1.153 356 T CB -0.570 68.260 68.868 -0.064 0.000 0.863 356 T HN 0.164 nan 8.240 nan 0.000 0.428 357 V N 1.694 121.650 119.914 0.070 0.000 2.332 357 V HA -0.125 3.994 4.120 -0.001 0.000 0.248 357 V C 2.571 178.713 176.094 0.079 0.000 1.055 357 V CA 1.259 63.609 62.300 0.083 0.000 1.038 357 V CB -0.640 31.234 31.823 0.085 0.000 0.651 357 V HN 0.380 nan 8.190 nan 0.000 0.450 358 L N -0.085 121.189 121.223 0.085 0.000 2.046 358 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 358 L C 2.727 179.640 176.870 0.073 0.000 1.077 358 L CA 2.460 57.353 54.840 0.089 0.000 0.747 358 L CB -1.668 40.446 42.059 0.092 0.000 0.896 358 L HN 0.397 nan 8.230 nan 0.000 0.432 359 A N -0.756 122.099 122.820 0.059 0.000 1.883 359 A HA -0.264 4.056 4.320 -0.001 0.000 0.217 359 A C 2.180 179.799 177.584 0.058 0.000 1.186 359 A CA 1.607 53.676 52.037 0.053 0.000 0.624 359 A CB -0.490 18.530 19.000 0.035 0.000 0.822 359 A HN 0.506 nan 8.150 nan 0.000 0.444 360 Q N -1.210 118.627 119.800 0.060 0.000 2.096 360 Q HA -0.244 4.095 4.340 -0.001 0.000 0.204 360 Q C 2.126 178.145 176.000 0.031 0.000 0.982 360 Q CA 1.745 57.581 55.803 0.055 0.000 0.850 360 Q CB -0.142 28.637 28.738 0.068 0.000 0.901 360 Q HN 0.751 nan 8.270 nan 0.000 0.422 361 E N 0.826 121.045 120.200 0.032 0.000 2.072 361 E HA -0.143 4.206 4.350 -0.001 0.000 0.191 361 E C 1.654 178.253 176.600 -0.001 0.000 0.985 361 E CA 0.981 57.384 56.400 0.004 0.000 0.801 361 E CB -0.128 29.585 29.700 0.022 0.000 0.750 361 E HN 0.321 nan 8.360 nan 0.000 0.452 362 I N 0.164 120.773 120.570 0.065 0.000 2.226 362 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 362 I C 2.147 178.356 176.117 0.153 0.000 1.100 362 I CA 0.936 62.331 61.300 0.157 0.000 1.374 362 I CB -0.210 37.905 38.000 0.191 0.000 1.057 362 I HN 0.172 nan 8.210 nan 0.000 0.413 363 L N 0.140 121.416 121.223 0.089 0.000 2.191 363 L HA -0.210 4.130 4.340 -0.001 0.000 0.212 363 L C 2.516 179.399 176.870 0.021 0.000 1.103 363 L CA 1.251 56.131 54.840 0.068 0.000 0.769 363 L CB -0.568 41.519 42.059 0.047 0.000 0.908 363 L HN 0.357 nan 8.230 nan 0.000 0.438 364 E N 0.791 120.979 120.200 -0.020 0.000 2.112 364 E HA -0.239 4.111 4.350 -0.001 0.000 0.190 364 E C 2.197 178.715 176.600 -0.138 0.000 0.979 364 E CA 0.852 57.211 56.400 -0.068 0.000 0.814 364 E CB 0.220 29.873 29.700 -0.077 0.000 0.762 364 E HN 0.339 nan 8.360 nan 0.000 0.460 365 K N -0.686 119.572 120.400 -0.237 0.000 2.116 365 K HA -0.017 4.303 4.320 -0.001 0.000 0.203 365 K C -0.154 176.108 176.600 -0.563 0.000 1.052 365 K CA 0.592 56.569 56.287 -0.517 0.000 0.952 365 K CB 0.136 32.128 32.500 -0.847 0.000 0.729 365 K HN -0.060 nan 8.250 nan 0.000 0.446 366 F N 0.762 120.664 119.950 -0.080 0.000 2.522 366 F HA 0.304 4.832 4.527 0.000 0.000 0.324 366 F C 0.166 175.940 175.800 -0.043 0.000 1.077 366 F CA -1.360 56.599 58.000 -0.067 0.000 0.944 366 F CB 1.810 40.768 39.000 -0.069 0.000 1.175 366 F HN -0.266 nan 8.300 nan 0.000 0.468 367 S N 1.161 116.961 115.700 0.168 0.000 2.673 367 S HA 0.131 4.601 4.470 -0.001 0.000 0.308 367 S C 0.331 174.981 174.600 0.082 0.000 1.246 367 S CA 0.273 58.525 58.200 0.086 0.000 1.077 367 S CB -0.187 63.054 63.200 0.067 0.000 0.814 367 S HN 0.717 nan 8.310 nan 0.000 0.503 368 S N 0.905 116.637 115.700 0.053 0.000 2.801 368 S HA 0.192 4.662 4.470 -0.001 0.000 0.236 368 S C -0.098 174.516 174.600 0.022 0.000 0.852 368 S CA -0.679 57.547 58.200 0.042 0.000 1.089 368 S CB 0.226 63.465 63.200 0.065 0.000 1.376 368 S HN 0.457 nan 8.310 nan 0.000 0.470 369 D N 2.985 123.394 120.400 0.015 0.000 2.219 369 D HA 0.060 4.699 4.640 -0.001 0.000 0.205 369 D C 0.569 176.870 176.300 0.001 0.000 0.970 369 D CA 1.268 55.271 54.000 0.006 0.000 0.851 369 D CB 0.041 40.843 40.800 0.003 0.000 0.943 369 D HN 0.875 nan 8.370 nan 0.000 0.488 370 N N -1.458 117.244 118.700 0.002 0.000 2.525 370 N HA 0.169 4.908 4.740 -0.001 0.000 0.270 370 N C 0.142 175.648 175.510 -0.006 0.000 1.321 370 N CA -0.739 52.308 53.050 -0.004 0.000 0.797 370 N CB 1.295 39.779 38.487 -0.006 0.000 1.529 370 N HN -0.231 nan 8.380 nan 0.000 0.491 371 L N 0.045 121.261 121.223 -0.011 0.000 2.141 371 L HA 0.088 4.427 4.340 -0.001 0.000 0.209 371 L C 2.015 178.873 176.870 -0.019 0.000 1.094 371 L CA 1.783 56.614 54.840 -0.015 0.000 0.763 371 L CB -0.763 41.286 42.059 -0.017 0.000 0.908 371 L HN 0.916 nan 8.230 nan 0.000 0.437 372 E N -0.259 119.933 120.200 -0.015 0.000 2.051 372 E HA -0.285 4.064 4.350 -0.001 0.000 0.192 372 E C 2.001 178.591 176.600 -0.016 0.000 0.991 372 E CA 1.420 57.811 56.400 -0.015 0.000 0.799 372 E CB -0.162 29.532 29.700 -0.010 0.000 0.748 372 E HN 0.782 nan 8.360 nan 0.000 0.449 373 E N 0.587 120.782 120.200 -0.009 0.000 2.106 373 E HA -0.217 4.132 4.350 -0.001 0.000 0.192 373 E C 2.296 178.889 176.600 -0.013 0.000 0.984 373 E CA 0.995 57.393 56.400 -0.005 0.000 0.806 373 E CB -0.381 29.323 29.700 0.006 0.000 0.750 373 E HN 0.292 nan 8.360 nan 0.000 0.458 374 L N 1.431 122.643 121.223 -0.019 0.000 1.994 374 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 374 L C 2.157 178.962 176.870 -0.109 0.000 1.071 374 L CA 1.984 56.799 54.840 -0.042 0.000 0.745 374 L CB -0.338 41.709 42.059 -0.021 0.000 0.892 374 L HN -0.049 nan 8.230 nan 0.000 0.431 375 K N -0.467 119.885 120.400 -0.080 0.000 2.057 375 K HA -0.241 4.079 4.320 -0.001 0.000 0.207 375 K C 2.095 178.640 176.600 -0.090 0.000 1.049 375 K CA 1.764 57.996 56.287 -0.091 0.000 0.931 375 K CB -0.255 32.212 32.500 -0.055 0.000 0.714 375 K HN 0.538 nan 8.250 nan 0.000 0.440 376 E N 0.841 121.006 120.200 -0.058 0.000 2.077 376 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 376 E C 1.957 178.529 176.600 -0.047 0.000 0.989 376 E CA 1.040 57.417 56.400 -0.038 0.000 0.800 376 E CB -0.031 29.660 29.700 -0.014 0.000 0.746 376 E HN 0.312 nan 8.360 nan 0.000 0.452 377 A N 0.616 123.396 122.820 -0.066 0.000 1.877 377 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 377 A C 2.430 179.883 177.584 -0.217 0.000 1.186 377 A CA 1.510 53.513 52.037 -0.056 0.000 0.620 377 A CB -0.766 18.241 19.000 0.010 0.000 0.822 377 A HN 0.231 nan 8.150 nan 0.000 0.443 378 V N -0.064 119.558 119.914 -0.488 0.000 2.343 378 V HA -0.261 3.859 4.120 -0.001 0.000 0.247 378 V C 3.062 179.046 176.094 -0.183 0.000 1.051 378 V CA 1.959 63.886 62.300 -0.622 0.000 1.036 378 V CB -1.244 30.224 31.823 -0.592 0.000 0.654 378 V HN 0.626 nan 8.190 nan 0.000 0.451 379 A N 0.033 122.788 122.820 -0.108 0.000 1.908 379 A HA -0.277 4.043 4.320 -0.001 0.000 0.218 379 A C 2.226 179.827 177.584 0.027 0.000 1.181 379 A CA 2.342 54.363 52.037 -0.027 0.000 0.627 379 A CB -0.501 18.485 19.000 -0.023 0.000 0.818 379 A HN 0.461 nan 8.150 nan 0.000 0.445 380 K N -0.403 120.022 120.400 0.041 0.000 2.057 380 K HA -0.189 4.130 4.320 -0.001 0.000 0.206 380 K C 1.853 178.554 176.600 0.168 0.000 1.050 380 K CA 2.120 58.464 56.287 0.096 0.000 0.935 380 K CB -0.634 31.920 32.500 0.091 0.000 0.715 380 K HN 0.675 nan 8.250 nan 0.000 0.439 381 H N -0.057 119.068 119.070 0.093 0.000 2.357 381 H HA 0.078 4.634 4.556 -0.000 0.000 0.301 381 H C 1.714 177.154 175.328 0.185 0.000 1.082 381 H CA 1.878 58.038 56.048 0.187 0.000 1.342 381 H CB 0.186 30.129 29.762 0.301 0.000 1.389 381 H HN 0.150 nan 8.280 nan 0.000 0.511 382 R N -0.246 120.333 120.500 0.131 0.000 2.096 382 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 382 R C 1.962 178.288 176.300 0.043 0.000 1.127 382 R CA 1.519 57.656 56.100 0.062 0.000 0.968 382 R CB -0.275 30.060 30.300 0.060 0.000 0.861 382 R HN 0.464 nan 8.270 nan 0.000 0.440 383 D N -0.008 120.433 120.400 0.068 0.000 2.117 383 D HA -0.227 4.413 4.640 -0.001 0.000 0.197 383 D C 1.750 178.103 176.300 0.089 0.000 0.987 383 D CA 1.084 55.126 54.000 0.070 0.000 0.829 383 D CB -0.077 40.772 40.800 0.080 0.000 0.961 383 D HN 0.243 nan 8.370 nan 0.000 0.460 384 Y N 0.505 120.807 120.300 0.003 0.000 2.200 384 Y HA -0.147 4.402 4.550 -0.001 0.000 0.290 384 Y C 2.345 178.263 175.900 0.031 0.000 1.137 384 Y CA 2.002 60.117 58.100 0.025 0.000 1.163 384 Y CB -0.588 37.879 38.460 0.011 0.000 0.988 384 Y HN -0.050 nan 8.280 nan 0.000 0.518 385 T N 0.497 115.066 114.554 0.024 0.000 2.635 385 T HA -0.277 4.072 4.350 -0.001 0.000 0.267 385 T C 1.779 176.518 174.700 0.065 0.000 1.040 385 T CA 2.066 64.156 62.100 -0.017 0.000 1.156 385 T CB -0.384 68.442 68.868 -0.070 0.000 0.863 385 T HN 0.138 nan 8.240 nan 0.000 0.430 386 K N 1.777 122.207 120.400 0.049 0.000 2.103 386 K HA -0.028 4.291 4.320 -0.001 0.000 0.207 386 K C 1.631 178.290 176.600 0.100 0.000 1.048 386 K CA 1.378 57.702 56.287 0.063 0.000 0.930 386 K CB -0.285 32.227 32.500 0.020 0.000 0.716 386 K HN 0.252 nan 8.250 nan 0.000 0.444 387 N N -0.216 118.515 118.700 0.052 0.000 2.270 387 N HA -0.042 4.697 4.740 -0.001 0.000 0.198 387 N C -0.248 175.279 175.510 0.029 0.000 1.117 387 N CA -0.113 52.966 53.050 0.047 0.000 0.845 387 N CB 0.111 38.594 38.487 -0.005 0.000 0.980 387 N HN 0.173 nan 8.380 nan 0.000 0.486 388 Y N 0.000 120.243 120.300 -0.094 0.000 2.660 388 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 388 Y CA 0.000 58.032 58.100 -0.113 0.000 1.940 388 Y CB 0.000 38.432 38.460 -0.046 0.000 1.050 388 Y HN 0.000 nan 8.280 nan 0.000 0.758