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 2yzn_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRVLLIAGGV SPEHEVSLLS AEGVLRHIPF PTDLAVIAQD GRWLLGEKAL DATA SEQUENCE TALEAKAAPE GEHPFPPPLS WERYDVVFPL LHGRFGEDGT VQGFLELLGK DATA SEQUENCE PYVGAGVAAS ALCMDKDLSK RVLAQAGVPV VPWVAVRKGE PPVVPFDPPF DATA SEQUENCE FVKPANTGSS VGISRVERFQ DLEAALALAF RYDEKAVVEK ALSPVRELEV DATA SEQUENCE GVLGNVFGEA SPVGEVRYEA PXXXXXXXXX XGRAELLIPA PLDPGTQETV DATA SEQUENCE QELALKAYKV LGVRGMARVD FFLAEGELYL NELNTIPGFT PTSMYPRLFE DATA SEQUENCE AGGVAYPELL RRLVELALT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.325 55.300 0.043 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 R N 2.975 123.486 120.500 0.017 0.000 2.460 2 R HA 0.913 5.242 4.340 -0.018 0.000 0.303 2 R C -1.520 174.866 176.300 0.145 0.000 0.968 2 R CA -0.588 55.547 56.100 0.058 0.000 0.889 2 R CB 1.516 31.787 30.300 -0.049 0.000 1.123 2 R HN 0.581 nan 8.270 nan 0.000 0.455 3 V N 5.580 125.614 119.914 0.201 0.000 2.495 3 V HA 0.340 4.449 4.120 -0.018 0.000 0.298 3 V C -0.698 175.546 176.094 0.250 0.000 1.031 3 V CA -0.938 61.482 62.300 0.200 0.000 0.871 3 V CB 1.663 33.541 31.823 0.092 0.000 0.988 3 V HN 0.592 nan 8.190 nan 0.000 0.432 4 L N 5.765 127.018 121.223 0.050 0.000 2.282 4 L HA 0.652 4.982 4.340 -0.018 0.000 0.288 4 L C -0.843 175.977 176.870 -0.083 0.000 1.033 4 L CA -0.126 54.529 54.840 -0.308 0.000 0.807 4 L CB 1.276 42.722 42.059 -1.021 0.000 1.209 4 L HN 0.588 nan 8.230 nan 0.000 0.423 5 L N 6.340 127.518 121.223 -0.076 0.000 2.295 5 L HA 0.560 4.889 4.340 -0.018 0.000 0.285 5 L C -0.671 176.142 176.870 -0.095 0.000 1.035 5 L CA 0.056 54.843 54.840 -0.088 0.000 0.806 5 L CB 1.191 43.165 42.059 -0.141 0.000 1.214 5 L HN 0.543 nan 8.230 nan 0.000 0.426 6 I N 5.138 125.655 120.570 -0.088 0.000 2.382 6 I HA 0.632 4.791 4.170 -0.018 0.000 0.285 6 I C -0.121 175.877 176.117 -0.198 0.000 1.007 6 I CA -0.328 60.904 61.300 -0.114 0.000 1.142 6 I CB 1.321 39.306 38.000 -0.024 0.000 1.289 6 I HN 0.741 nan 8.210 nan 0.000 0.453 7 A N 4.204 126.882 122.820 -0.237 0.000 2.437 7 A HA 0.994 5.303 4.320 -0.018 0.000 0.292 7 A C 0.390 177.800 177.584 -0.289 0.000 1.173 7 A CA 0.068 51.948 52.037 -0.262 0.000 0.785 7 A CB 1.458 20.314 19.000 -0.240 0.000 1.351 7 A HN 0.956 nan 8.150 nan 0.000 0.431 8 G N -0.713 107.885 108.800 -0.337 0.000 3.298 8 G HA2 0.514 4.463 3.960 -0.018 0.000 0.260 8 G HA3 0.514 4.463 3.960 -0.018 0.000 0.260 8 G C 1.485 176.282 174.900 -0.172 0.000 1.681 8 G CA 0.964 45.817 45.100 -0.411 0.000 1.094 8 G HN 3.149 nan 8.290 nan 0.000 0.575 9 G N -2.458 106.308 108.800 -0.058 0.000 2.699 9 G HA2 0.248 4.197 3.960 -0.018 0.000 0.686 9 G HA3 0.248 4.197 3.960 -0.018 0.000 0.686 9 G C 0.636 175.607 174.900 0.119 0.000 1.301 9 G CA 0.715 45.810 45.100 -0.008 0.000 0.816 9 G HN 2.037 nan 8.290 nan 0.000 0.595 10 V N 1.121 121.080 119.914 0.075 0.000 3.623 10 V HA 0.345 4.455 4.120 -0.018 0.000 0.271 10 V C 1.855 178.015 176.094 0.109 0.000 1.248 10 V CA 1.942 64.282 62.300 0.067 0.000 1.156 10 V CB -0.659 31.179 31.823 0.025 0.000 0.870 10 V HN 1.777 nan 8.190 nan 0.000 0.453 11 S N 0.447 116.228 115.700 0.136 0.000 2.634 11 S HA 0.326 4.786 4.470 -0.018 0.000 0.261 11 S C -1.251 173.417 174.600 0.112 0.000 1.271 11 S CA -0.572 57.701 58.200 0.122 0.000 0.985 11 S CB 0.693 63.960 63.200 0.112 0.000 0.968 11 S HN 0.233 nan 8.310 nan 0.000 0.568 12 P HA 0.105 nan 4.420 nan 0.000 0.233 12 P C 0.153 177.514 177.300 0.101 0.000 1.167 12 P CA 0.746 63.893 63.100 0.078 0.000 0.770 12 P CB -0.019 31.705 31.700 0.039 0.000 0.837 13 E N -1.848 118.427 120.200 0.125 0.000 2.423 13 E HA -0.013 4.326 4.350 -0.018 0.000 0.198 13 E C 0.948 177.635 176.600 0.146 0.000 1.038 13 E CA -0.103 56.387 56.400 0.151 0.000 1.011 13 E CB -0.354 29.474 29.700 0.214 0.000 1.118 13 E HN 0.394 nan 8.360 nan 0.000 0.451 14 H N 2.092 121.185 119.070 0.037 0.000 2.289 14 H HA -0.167 4.377 4.556 -0.019 0.000 0.296 14 H C 1.789 177.117 175.328 0.000 0.000 1.091 14 H CA 2.222 58.269 56.048 -0.001 0.000 1.274 14 H CB 0.369 30.128 29.762 -0.004 0.000 1.364 14 H HN 0.163 nan 8.280 nan 0.000 0.490 15 E N -0.470 119.773 120.200 0.072 0.000 2.085 15 E HA -0.164 4.175 4.350 -0.018 0.000 0.194 15 E C 2.461 179.048 176.600 -0.021 0.000 0.994 15 E CA 1.393 57.803 56.400 0.015 0.000 0.801 15 E CB -0.055 29.691 29.700 0.077 0.000 0.743 15 E HN 0.330 nan 8.360 nan 0.000 0.453 16 V N 0.915 120.852 119.914 0.039 0.000 2.287 16 V HA -0.291 3.818 4.120 -0.018 0.000 0.248 16 V C 2.471 178.601 176.094 0.060 0.000 1.053 16 V CA 1.964 64.316 62.300 0.086 0.000 1.027 16 V CB -0.616 31.310 31.823 0.173 0.000 0.646 16 V HN 0.266 nan 8.190 nan 0.000 0.447 17 S N -0.343 115.325 115.700 -0.054 0.000 2.365 17 S HA -0.207 4.252 4.470 -0.018 0.000 0.225 17 S C 1.906 176.402 174.600 -0.174 0.000 1.039 17 S CA 1.798 59.859 58.200 -0.232 0.000 1.033 17 S CB -0.299 62.674 63.200 -0.379 0.000 0.887 17 S HN 0.343 nan 8.310 nan 0.000 0.447 18 L N 1.617 122.720 121.223 -0.200 0.000 2.046 18 L HA 0.049 4.378 4.340 -0.018 0.000 0.208 18 L C 2.294 179.124 176.870 -0.066 0.000 1.077 18 L CA 1.475 56.221 54.840 -0.158 0.000 0.747 18 L CB -1.161 40.786 42.059 -0.186 0.000 0.896 18 L HN 0.381 nan 8.230 nan 0.000 0.432 19 L N -1.741 119.467 121.223 -0.025 0.000 2.131 19 L HA -0.189 4.141 4.340 -0.018 0.000 0.210 19 L C 2.437 179.340 176.870 0.055 0.000 1.092 19 L CA 1.010 55.862 54.840 0.020 0.000 0.759 19 L CB -0.647 41.433 42.059 0.035 0.000 0.903 19 L HN 0.225 nan 8.230 nan 0.000 0.435 20 S N 0.059 115.801 115.700 0.070 0.000 2.371 20 S HA -0.047 4.412 4.470 -0.018 0.000 0.224 20 S C 2.222 176.872 174.600 0.083 0.000 1.029 20 S CA 1.003 59.288 58.200 0.141 0.000 0.978 20 S CB -0.145 63.180 63.200 0.209 0.000 0.833 20 S HN 0.467 nan 8.310 nan 0.000 0.466 21 A N 1.362 124.163 122.820 -0.031 0.000 2.024 21 A HA -0.172 4.137 4.320 -0.018 0.000 0.220 21 A C 1.956 179.517 177.584 -0.038 0.000 1.164 21 A CA 1.795 53.770 52.037 -0.103 0.000 0.643 21 A CB -0.520 18.390 19.000 -0.149 0.000 0.806 21 A HN 0.624 nan 8.150 nan 0.000 0.451 22 E N -0.520 119.683 120.200 0.006 0.000 2.107 22 E HA -0.037 4.302 4.350 -0.018 0.000 0.191 22 E C 1.994 178.644 176.600 0.082 0.000 0.982 22 E CA 0.982 57.397 56.400 0.025 0.000 0.809 22 E CB -0.428 29.288 29.700 0.026 0.000 0.756 22 E HN 0.461 nan 8.360 nan 0.000 0.459 23 G N 0.341 109.241 108.800 0.167 0.000 2.402 23 G HA2 -0.194 3.755 3.960 -0.018 0.000 0.216 23 G HA3 -0.194 3.755 3.960 -0.018 0.000 0.216 23 G C 1.634 176.794 174.900 0.433 0.000 1.162 23 G CA 0.811 46.120 45.100 0.348 0.000 0.777 23 G HN 0.221 nan 8.290 nan 0.000 0.539 24 V N 0.627 120.701 119.914 0.265 0.000 2.343 24 V HA -0.099 4.010 4.120 -0.018 0.000 0.247 24 V C 2.759 178.874 176.094 0.034 0.000 1.051 24 V CA 1.190 63.554 62.300 0.107 0.000 1.036 24 V CB -0.425 31.315 31.823 -0.139 0.000 0.654 24 V HN 0.252 nan 8.190 nan 0.000 0.451 25 L N 0.760 121.986 121.223 0.005 0.000 2.187 25 L HA -0.126 4.204 4.340 -0.018 0.000 0.213 25 L C 2.117 178.963 176.870 -0.040 0.000 1.100 25 L CA 1.798 56.628 54.840 -0.017 0.000 0.765 25 L CB -0.503 41.541 42.059 -0.025 0.000 0.904 25 L HN 0.468 nan 8.230 nan 0.000 0.437 26 R N -2.603 117.843 120.500 -0.089 0.000 2.791 26 R HA 0.231 4.560 4.340 -0.018 0.000 0.357 26 R C -0.123 175.869 176.300 -0.513 0.000 1.173 26 R CA -0.120 55.829 56.100 -0.251 0.000 1.060 26 R CB -0.119 30.008 30.300 -0.288 0.000 1.406 26 R HN 0.304 nan 8.270 nan 0.000 0.580 27 H N -0.307 118.762 119.070 -0.001 0.000 3.861 27 H HA 0.181 4.726 4.556 -0.018 0.000 0.266 27 H C -0.303 174.937 175.328 -0.146 0.000 1.134 27 H CA -0.493 55.514 56.048 -0.069 0.000 1.195 27 H CB 0.618 30.310 29.762 -0.117 0.000 1.552 27 H HN 0.177 nan 8.280 nan 0.000 0.840 28 I N 5.603 126.175 120.570 0.004 0.000 2.416 28 I HA 0.126 4.285 4.170 -0.018 0.000 0.288 28 I C -1.286 174.812 176.117 -0.031 0.000 1.051 28 I CA -1.837 59.474 61.300 0.019 0.000 1.375 28 I CB 1.477 39.548 38.000 0.119 0.000 1.407 28 I HN -0.125 nan 8.210 nan 0.000 0.516 29 P HA 0.084 nan 4.420 nan 0.000 0.256 29 P C -0.728 176.266 177.300 -0.510 0.000 1.335 29 P CA 0.468 63.342 63.100 -0.377 0.000 0.808 29 P CB -0.313 31.081 31.700 -0.509 0.000 1.305 30 F N 0.456 120.415 119.950 0.014 0.000 2.561 30 F HA 0.500 5.016 4.527 -0.017 0.000 0.321 30 F C -2.204 173.612 175.800 0.027 0.000 1.065 30 F CA -3.248 54.765 58.000 0.022 0.000 0.934 30 F CB 0.637 39.658 39.000 0.034 0.000 1.215 30 F HN -0.363 nan 8.300 nan 0.000 0.471 31 P HA 0.176 nan 4.420 nan 0.000 0.266 31 P C -0.989 176.408 177.300 0.161 0.000 1.215 31 P CA 0.061 63.243 63.100 0.137 0.000 0.763 31 P CB 0.547 32.305 31.700 0.096 0.000 0.806 32 T N 2.761 117.394 114.554 0.132 0.000 2.879 32 T HA 0.323 4.662 4.350 -0.018 0.000 0.290 32 T C -0.728 174.040 174.700 0.113 0.000 0.993 32 T CA -0.640 61.543 62.100 0.139 0.000 0.975 32 T CB 1.122 70.059 68.868 0.116 0.000 0.981 32 T HN 0.185 nan 8.240 nan 0.000 0.439 33 D N 1.937 122.434 120.400 0.162 0.000 2.181 33 D HA 0.531 5.160 4.640 -0.018 0.000 0.248 33 D C -0.484 175.833 176.300 0.028 0.000 1.020 33 D CA -0.548 53.527 54.000 0.124 0.000 0.891 33 D CB 1.930 42.889 40.800 0.265 0.000 1.187 33 D HN 0.261 nan 8.370 nan 0.000 0.443 34 L N 0.910 122.135 121.223 0.003 0.000 2.331 34 L HA 0.727 5.056 4.340 -0.018 0.000 0.275 34 L C -1.184 175.668 176.870 -0.030 0.000 1.022 34 L CA -0.668 54.151 54.840 -0.035 0.000 0.812 34 L CB 1.587 43.625 42.059 -0.036 0.000 1.257 34 L HN 0.428 nan 8.230 nan 0.000 0.435 35 A N 4.384 127.179 122.820 -0.041 0.000 2.446 35 A HA 0.673 4.982 4.320 -0.018 0.000 0.282 35 A C -1.421 176.114 177.584 -0.081 0.000 1.102 35 A CA -0.490 51.556 52.037 0.016 0.000 0.737 35 A CB 1.011 20.087 19.000 0.126 0.000 1.212 35 A HN 0.483 nan 8.150 nan 0.000 0.434 36 V N 3.418 123.289 119.914 -0.071 0.000 2.617 36 V HA 0.434 4.543 4.120 -0.018 0.000 0.298 36 V C 0.012 175.943 176.094 -0.271 0.000 1.048 36 V CA -0.319 61.887 62.300 -0.156 0.000 0.964 36 V CB 1.675 33.459 31.823 -0.066 0.000 1.004 36 V HN 0.743 nan 8.190 nan 0.000 0.466 37 I N 3.795 124.143 120.570 -0.369 0.000 2.354 37 I HA 0.486 4.645 4.170 -0.018 0.000 0.286 37 I C 0.631 176.689 176.117 -0.099 0.000 1.007 37 I CA -0.384 60.643 61.300 -0.456 0.000 1.167 37 I CB 1.448 39.071 38.000 -0.629 0.000 1.320 37 I HN 0.739 nan 8.210 nan 0.000 0.458 38 A N 5.598 128.404 122.820 -0.024 0.000 2.406 38 A HA 0.146 4.455 4.320 -0.018 0.000 0.243 38 A C 1.130 178.684 177.584 -0.050 0.000 1.082 38 A CA -0.074 51.982 52.037 0.031 0.000 0.786 38 A CB 0.351 19.363 19.000 0.020 0.000 1.029 38 A HN 0.826 nan 8.150 nan 0.000 0.495 39 Q N 0.218 119.883 119.800 -0.227 0.000 2.297 39 Q HA -0.179 4.150 4.340 -0.018 0.000 0.208 39 Q C 0.483 176.418 176.000 -0.108 0.000 0.981 39 Q CA 1.427 57.078 55.803 -0.253 0.000 0.876 39 Q CB -0.184 28.313 28.738 -0.402 0.000 0.921 39 Q HN 0.918 nan 8.270 nan 0.000 0.446 40 D N -0.849 119.507 120.400 -0.073 0.000 2.328 40 D HA 0.044 4.673 4.640 -0.018 0.000 0.226 40 D C 1.190 177.479 176.300 -0.019 0.000 1.066 40 D CA 0.759 54.737 54.000 -0.036 0.000 0.861 40 D CB 0.190 40.978 40.800 -0.020 0.000 0.912 40 D HN 0.285 nan 8.370 nan 0.000 0.521 41 G N 0.153 108.939 108.800 -0.023 0.000 2.217 41 G HA2 -0.302 3.647 3.960 -0.018 0.000 0.246 41 G HA3 -0.302 3.647 3.960 -0.018 0.000 0.246 41 G C 0.429 175.394 174.900 0.108 0.000 0.990 41 G CA -0.013 45.081 45.100 -0.009 0.000 0.627 41 G HN 0.471 nan 8.290 nan 0.000 0.522 42 R N -0.733 119.847 120.500 0.133 0.000 2.500 42 R HA 0.495 4.824 4.340 -0.018 0.000 0.277 42 R C -0.207 176.287 176.300 0.324 0.000 1.026 42 R CA -0.655 55.611 56.100 0.277 0.000 1.058 42 R CB 0.541 30.952 30.300 0.184 0.000 1.078 42 R HN 0.185 nan 8.270 nan 0.000 0.509 43 W N 2.202 123.580 121.300 0.130 0.000 2.303 43 W HA 0.343 4.991 4.660 -0.021 0.000 0.334 43 W C -0.220 176.387 176.519 0.147 0.000 1.197 43 W CA -0.257 57.162 57.345 0.124 0.000 1.262 43 W CB 0.389 29.911 29.460 0.103 0.000 1.153 43 W HN 0.194 nan 8.180 nan 0.000 0.596 44 L N 3.744 125.151 121.223 0.306 0.000 2.372 44 L HA 0.375 4.704 4.340 -0.018 0.000 0.273 44 L C 0.032 177.004 176.870 0.170 0.000 0.989 44 L CA -0.534 54.437 54.840 0.217 0.000 0.841 44 L CB 0.486 42.618 42.059 0.121 0.000 1.225 44 L HN 0.287 nan 8.230 nan 0.000 0.414 45 L N 1.414 122.722 121.223 0.142 0.000 2.891 45 L HA 0.598 4.927 4.340 -0.018 0.000 0.216 45 L C 1.721 178.618 176.870 0.044 0.000 1.209 45 L CA -0.067 54.803 54.840 0.050 0.000 0.957 45 L CB 0.074 42.085 42.059 -0.080 0.000 1.876 45 L HN 0.723 nan 8.230 nan 0.000 0.532 46 G N 0.089 108.899 108.800 0.017 0.000 2.664 46 G HA2 -0.431 3.518 3.960 -0.018 0.000 0.595 46 G HA3 -0.431 3.518 3.960 -0.018 0.000 0.595 46 G C 0.894 175.811 174.900 0.028 0.000 1.190 46 G CA 1.299 46.412 45.100 0.022 0.000 0.891 46 G HN 0.739 nan 8.290 nan 0.000 0.663 47 E N 0.096 120.313 120.200 0.028 0.000 2.265 47 E HA -0.047 4.292 4.350 -0.018 0.000 0.196 47 E C 2.563 179.181 176.600 0.030 0.000 0.996 47 E CA 1.519 57.934 56.400 0.025 0.000 0.832 47 E CB -0.020 29.693 29.700 0.023 0.000 0.756 47 E HN 0.414 nan 8.360 nan 0.000 0.491 48 K N -0.055 120.372 120.400 0.044 0.000 2.026 48 K HA -0.071 4.238 4.320 -0.018 0.000 0.208 48 K C 2.093 178.719 176.600 0.044 0.000 1.048 48 K CA 1.261 57.579 56.287 0.051 0.000 0.929 48 K CB -0.812 31.736 32.500 0.079 0.000 0.713 48 K HN 0.204 nan 8.250 nan 0.000 0.439 49 A N 1.737 124.582 122.820 0.042 0.000 1.883 49 A HA -0.134 4.175 4.320 -0.018 0.000 0.217 49 A C 2.417 180.006 177.584 0.008 0.000 1.186 49 A CA 1.378 53.429 52.037 0.023 0.000 0.624 49 A CB -0.769 18.240 19.000 0.015 0.000 0.822 49 A HN 0.198 nan 8.150 nan 0.000 0.444 50 L N -0.749 120.480 121.223 0.009 0.000 2.042 50 L HA -0.187 4.142 4.340 -0.018 0.000 0.210 50 L C 2.797 179.671 176.870 0.007 0.000 1.076 50 L CA 1.829 56.672 54.840 0.004 0.000 0.749 50 L CB -1.054 41.009 42.059 0.007 0.000 0.893 50 L HN 0.357 nan 8.230 nan 0.000 0.432 51 T N -0.123 114.440 114.554 0.015 0.000 2.737 51 T HA -0.147 4.192 4.350 -0.018 0.000 0.265 51 T C 2.070 176.781 174.700 0.018 0.000 1.038 51 T CA 1.260 63.370 62.100 0.017 0.000 1.144 51 T CB -0.284 68.597 68.868 0.021 0.000 0.866 51 T HN 0.441 nan 8.240 nan 0.000 0.434 52 A N 1.579 124.413 122.820 0.023 0.000 1.883 52 A HA -0.079 4.230 4.320 -0.018 0.000 0.217 52 A C 2.241 179.835 177.584 0.017 0.000 1.186 52 A CA 1.586 53.641 52.037 0.029 0.000 0.624 52 A CB -0.995 18.027 19.000 0.036 0.000 0.822 52 A HN 0.396 nan 8.150 nan 0.000 0.444 53 L N -0.209 121.013 121.223 -0.002 0.000 1.956 53 L HA -0.223 4.106 4.340 -0.018 0.000 0.216 53 L C 2.244 179.112 176.870 -0.004 0.000 1.073 53 L CA 2.886 57.715 54.840 -0.018 0.000 0.762 53 L CB -0.885 41.159 42.059 -0.025 0.000 0.889 53 L HN 0.424 nan 8.230 nan 0.000 0.433 54 E N -0.182 120.019 120.200 0.002 0.000 2.130 54 E HA -0.138 4.201 4.350 -0.018 0.000 0.196 54 E C 1.735 178.343 176.600 0.013 0.000 0.998 54 E CA 1.272 57.676 56.400 0.007 0.000 0.806 54 E CB -0.466 29.239 29.700 0.008 0.000 0.738 54 E HN 0.608 nan 8.360 nan 0.000 0.459 55 A N 1.178 124.009 122.820 0.018 0.000 2.281 55 A HA -0.023 4.286 4.320 -0.018 0.000 0.231 55 A C 0.599 178.203 177.584 0.032 0.000 1.317 55 A CA 0.656 52.708 52.037 0.025 0.000 0.959 55 A CB -0.688 18.328 19.000 0.028 0.000 0.900 55 A HN 0.182 nan 8.150 nan 0.000 0.497 56 K N -1.380 119.036 120.400 0.026 0.000 2.878 56 K HA -0.153 4.156 4.320 -0.018 0.000 0.240 56 K C -0.329 176.305 176.600 0.056 0.000 0.891 56 K CA 1.641 57.944 56.287 0.028 0.000 0.659 56 K CB -2.950 29.567 32.500 0.028 0.000 1.280 56 K HN 1.869 nan 8.250 nan 0.000 0.486 57 A N -2.167 120.704 122.820 0.086 0.000 2.574 57 A HA 0.668 4.977 4.320 -0.018 0.000 0.298 57 A C -1.295 176.411 177.584 0.203 0.000 0.987 57 A CA -0.362 51.794 52.037 0.198 0.000 0.678 57 A CB 0.310 19.398 19.000 0.147 0.000 1.296 57 A HN 1.391 nan 8.150 nan 0.000 0.420 58 A N 2.289 125.318 122.820 0.349 0.000 3.082 58 A HA 0.719 5.028 4.320 -0.018 0.000 0.328 58 A C -2.056 175.516 177.584 -0.020 0.000 1.089 58 A CA -1.174 50.956 52.037 0.155 0.000 0.802 58 A CB 0.249 19.366 19.000 0.194 0.000 1.138 58 A HN 0.368 nan 8.150 nan 0.000 0.474 59 P HA -0.185 nan 4.420 nan 0.000 0.216 59 P C 0.241 177.504 177.300 -0.062 0.000 1.167 59 P CA 1.551 64.600 63.100 -0.086 0.000 0.914 59 P CB 0.292 31.968 31.700 -0.040 0.000 0.793 60 E N -1.377 118.811 120.200 -0.020 0.000 2.238 60 E HA 0.522 4.861 4.350 -0.018 0.000 0.267 60 E C -0.018 176.597 176.600 0.026 0.000 0.887 60 E CA -0.827 55.572 56.400 -0.002 0.000 0.769 60 E CB 1.857 31.557 29.700 0.001 0.000 1.187 60 E HN -0.024 nan 8.360 nan 0.000 0.416 61 G N 0.597 109.425 108.800 0.046 0.000 2.642 61 G HA2 0.172 4.121 3.960 -0.018 0.000 0.291 61 G HA3 0.172 4.121 3.960 -0.018 0.000 0.291 61 G C 0.237 175.189 174.900 0.087 0.000 1.345 61 G CA -0.150 45.005 45.100 0.091 0.000 1.043 61 G HN 0.646 nan 8.290 nan 0.000 0.528 62 E N -1.984 118.295 120.200 0.133 0.000 2.378 62 E HA 0.067 4.406 4.350 -0.018 0.000 0.200 62 E C -0.061 176.512 176.600 -0.046 0.000 0.882 62 E CA -0.235 56.178 56.400 0.023 0.000 1.061 62 E CB 0.229 29.928 29.700 -0.002 0.000 1.049 62 E HN 0.546 nan 8.360 nan 0.000 0.494 63 H N 1.560 120.696 119.070 0.111 0.000 2.467 63 H HA 0.321 4.866 4.556 -0.018 0.000 0.331 63 H C -2.296 173.090 175.328 0.097 0.000 1.120 63 H CA -2.128 53.962 56.048 0.070 0.000 1.270 63 H CB 1.405 31.179 29.762 0.019 0.000 1.466 63 H HN 0.158 nan 8.280 nan 0.000 0.504 64 P HA 0.041 nan 4.420 nan 0.000 0.282 64 P C -0.383 176.943 177.300 0.043 0.000 1.249 64 P CA -0.507 62.662 63.100 0.114 0.000 0.806 64 P CB 0.511 32.243 31.700 0.053 0.000 0.984 65 F N 4.677 124.616 119.950 -0.019 0.000 2.529 65 F HA 0.293 4.811 4.527 -0.015 0.000 0.365 65 F C -1.678 174.029 175.800 -0.156 0.000 1.102 65 F CA -1.435 56.478 58.000 -0.145 0.000 1.271 65 F CB 0.011 38.971 39.000 -0.068 0.000 1.120 65 F HN 0.238 nan 8.300 nan 0.000 0.579 66 P HA 0.275 nan 4.420 nan 0.000 0.292 66 P C -2.850 174.003 177.300 -0.744 0.000 1.287 66 P CA -1.484 60.621 63.100 -1.658 0.000 0.800 66 P CB 0.887 31.735 31.700 -1.419 0.000 0.945 67 P HA 0.034 nan 4.420 nan 0.000 0.267 67 P C -1.901 175.173 177.300 -0.377 0.000 1.201 67 P CA -0.971 61.773 63.100 -0.593 0.000 0.775 67 P CB -0.465 30.691 31.700 -0.907 0.000 0.854 68 P HA 0.104 nan 4.420 nan 0.000 0.254 68 P C 0.226 177.366 177.300 -0.268 0.000 1.631 68 P CA -0.225 62.754 63.100 -0.202 0.000 0.861 68 P CB -0.120 31.514 31.700 -0.111 0.000 1.663 69 L N 0.535 121.519 121.223 -0.397 0.000 2.467 69 L HA 0.069 4.398 4.340 -0.018 0.000 0.270 69 L C 0.897 177.442 176.870 -0.542 0.000 1.205 69 L CA 0.797 55.282 54.840 -0.591 0.000 0.828 69 L CB 0.348 41.745 42.059 -1.102 0.000 1.101 69 L HN -0.100 nan 8.230 nan 0.000 0.479 70 S N 3.084 118.541 115.700 -0.405 0.000 3.158 70 S HA 0.072 4.531 4.470 -0.018 0.000 0.215 70 S C 0.569 175.108 174.600 -0.101 0.000 1.359 70 S CA -0.410 57.674 58.200 -0.194 0.000 0.974 70 S CB -0.347 62.791 63.200 -0.104 0.000 1.336 70 S HN 0.612 nan 8.310 nan 0.000 0.488 71 W N 2.132 123.490 121.300 0.096 0.000 2.341 71 W HA -0.181 4.470 4.660 -0.014 0.000 0.283 71 W C 2.331 178.931 176.519 0.135 0.000 1.215 71 W CA 0.797 58.223 57.345 0.135 0.000 1.211 71 W CB -0.139 29.317 29.460 -0.006 0.000 1.131 71 W HN 0.588 nan 8.180 nan 0.000 0.552 72 E N 1.991 122.315 120.200 0.207 0.000 2.153 72 E HA -0.216 4.123 4.350 -0.018 0.000 0.194 72 E C 1.345 177.956 176.600 0.018 0.000 0.988 72 E CA 1.416 57.879 56.400 0.104 0.000 0.811 72 E CB -0.944 28.785 29.700 0.049 0.000 0.746 72 E HN 0.513 nan 8.360 nan 0.000 0.466 73 R N -0.173 120.270 120.500 -0.094 0.000 2.788 73 R HA 0.255 4.584 4.340 -0.018 0.000 0.264 73 R C -0.608 175.317 176.300 -0.624 0.000 1.267 73 R CA -0.125 55.779 56.100 -0.328 0.000 1.213 73 R CB -0.649 29.400 30.300 -0.418 0.000 1.256 73 R HN 0.049 nan 8.270 nan 0.000 0.556 74 Y N -0.373 119.943 120.300 0.027 0.000 2.470 74 Y HA 0.252 4.792 4.550 -0.017 0.000 0.341 74 Y C 0.220 176.145 175.900 0.040 0.000 1.021 74 Y CA -1.104 57.019 58.100 0.038 0.000 1.025 74 Y CB 2.285 40.790 38.460 0.076 0.000 1.266 74 Y HN -0.055 nan 8.280 nan 0.000 0.448 75 D N 1.100 121.590 120.400 0.151 0.000 2.262 75 D HA 0.110 4.739 4.640 -0.018 0.000 0.212 75 D C -0.293 176.042 176.300 0.058 0.000 0.964 75 D CA 1.116 55.155 54.000 0.065 0.000 0.875 75 D CB 1.061 41.858 40.800 -0.005 0.000 0.996 75 D HN 0.128 nan 8.370 nan 0.000 0.497 76 V N 1.425 121.380 119.914 0.068 0.000 2.841 76 V HA 0.287 4.396 4.120 -0.018 0.000 0.310 76 V C -0.352 175.806 176.094 0.106 0.000 1.090 76 V CA -0.835 61.488 62.300 0.039 0.000 0.930 76 V CB 2.987 34.758 31.823 -0.086 0.000 1.014 76 V HN -0.225 nan 8.190 nan 0.000 0.425 77 V N 4.320 124.317 119.914 0.138 0.000 2.417 77 V HA 0.452 4.561 4.120 -0.018 0.000 0.291 77 V C -0.758 175.473 176.094 0.229 0.000 1.024 77 V CA -0.478 61.927 62.300 0.174 0.000 0.861 77 V CB 1.646 33.593 31.823 0.207 0.000 0.985 77 V HN 0.700 nan 8.190 nan 0.000 0.436 78 F N 8.589 128.550 119.950 0.018 0.000 2.300 78 F HA 0.539 5.054 4.527 -0.020 0.000 0.364 78 F C -2.227 173.568 175.800 -0.009 0.000 1.090 78 F CA -3.585 54.410 58.000 -0.008 0.000 1.200 78 F CB 0.945 39.906 39.000 -0.065 0.000 1.493 78 F HN 0.327 nan 8.300 nan 0.000 0.518 79 P HA 0.092 nan 4.420 nan 0.000 0.271 79 P C 0.041 177.431 177.300 0.151 0.000 1.216 79 P CA 0.112 63.320 63.100 0.180 0.000 0.771 79 P CB 1.808 33.588 31.700 0.133 0.000 0.864 80 L N 2.437 123.627 121.223 -0.054 0.000 3.267 80 L HA 0.195 4.524 4.340 -0.018 0.000 0.289 80 L C -0.108 176.596 176.870 -0.276 0.000 1.260 80 L CA -0.375 54.379 54.840 -0.144 0.000 1.034 80 L CB 0.373 42.242 42.059 -0.316 0.000 1.413 80 L HN 0.207 nan 8.230 nan 0.000 0.594 81 L N 0.335 121.441 121.223 -0.195 0.000 2.350 81 L HA 0.330 4.659 4.340 -0.018 0.000 0.275 81 L C 0.422 177.185 176.870 -0.177 0.000 1.099 81 L CA 0.022 54.713 54.840 -0.248 0.000 0.808 81 L CB 0.185 42.178 42.059 -0.110 0.000 1.149 81 L HN 0.036 nan 8.230 nan 0.000 0.442 82 H N 0.698 119.775 119.070 0.012 0.000 2.517 82 H HA 0.580 5.124 4.556 -0.020 0.000 0.346 82 H C 0.922 176.253 175.328 0.005 0.000 1.222 82 H CA 0.018 56.073 56.048 0.011 0.000 1.314 82 H CB 0.955 30.721 29.762 0.008 0.000 1.609 82 H HN 0.741 nan 8.280 nan 0.000 0.571 83 G N 0.676 109.554 108.800 0.130 0.000 2.602 83 G HA2 -0.360 3.590 3.960 -0.018 0.000 0.306 83 G HA3 -0.360 3.590 3.960 -0.018 0.000 0.306 83 G C 0.357 175.244 174.900 -0.022 0.000 1.301 83 G CA 0.493 45.613 45.100 0.033 0.000 0.974 83 G HN 0.780 nan 8.290 nan 0.000 0.547 84 R N -0.420 120.038 120.500 -0.069 0.000 2.523 84 R HA 0.163 4.492 4.340 -0.018 0.000 0.281 84 R C 0.375 176.590 176.300 -0.142 0.000 0.969 84 R CA 0.890 56.846 56.100 -0.241 0.000 1.093 84 R CB -0.608 29.579 30.300 -0.189 0.000 0.917 84 R HN 0.977 nan 8.270 nan 0.000 0.408 85 F N 1.469 121.406 119.950 -0.022 0.000 3.100 85 F HA -0.279 4.243 4.527 -0.008 0.000 0.283 85 F C 0.999 176.777 175.800 -0.036 0.000 0.900 85 F CA 1.088 59.062 58.000 -0.044 0.000 1.010 85 F CB -1.750 37.213 39.000 -0.061 0.000 1.029 85 F HN 0.809 nan 8.300 nan 0.000 0.637 86 G N 0.258 109.090 108.800 0.054 0.000 2.509 86 G HA2 0.227 4.176 3.960 -0.018 0.000 0.168 86 G HA3 0.227 4.176 3.960 -0.018 0.000 0.168 86 G C 0.602 175.523 174.900 0.036 0.000 1.415 86 G CA 0.154 45.282 45.100 0.045 0.000 0.686 86 G HN 0.404 nan 8.290 nan 0.000 0.677 87 E N 1.227 121.447 120.200 0.033 0.000 2.723 87 E HA 0.234 4.573 4.350 -0.018 0.000 0.219 87 E C -0.508 176.083 176.600 -0.014 0.000 1.060 87 E CA -0.019 56.398 56.400 0.029 0.000 1.291 87 E CB 0.504 30.237 29.700 0.054 0.000 1.265 87 E HN 0.466 nan 8.360 nan 0.000 0.438 88 D N -0.596 119.781 120.400 -0.037 0.000 2.535 88 D HA 0.148 4.778 4.640 -0.018 0.000 0.229 88 D C 1.234 177.503 176.300 -0.052 0.000 1.238 88 D CA -0.006 53.954 54.000 -0.067 0.000 0.824 88 D CB 0.420 41.142 40.800 -0.130 0.000 1.045 88 D HN 0.258 nan 8.370 nan 0.000 0.500 89 G N -0.264 108.520 108.800 -0.026 0.000 2.184 89 G HA2 -0.402 3.547 3.960 -0.018 0.000 0.264 89 G HA3 -0.402 3.547 3.960 -0.018 0.000 0.264 89 G C 1.115 176.007 174.900 -0.013 0.000 0.975 89 G CA 0.896 45.987 45.100 -0.016 0.000 0.642 89 G HN 0.502 nan 8.290 nan 0.000 0.536 90 T N -0.304 114.244 114.554 -0.010 0.000 2.698 90 T HA 0.052 4.391 4.350 -0.018 0.000 0.260 90 T C 2.531 177.260 174.700 0.048 0.000 1.044 90 T CA 2.510 64.624 62.100 0.025 0.000 1.149 90 T CB -0.234 68.674 68.868 0.066 0.000 0.864 90 T HN 0.423 nan 8.240 nan 0.000 0.419 91 V N 2.774 122.723 119.914 0.059 0.000 2.490 91 V HA -0.152 3.957 4.120 -0.018 0.000 0.250 91 V C 2.853 178.946 176.094 -0.002 0.000 1.061 91 V CA 1.708 64.074 62.300 0.109 0.000 1.064 91 V CB -0.693 31.191 31.823 0.102 0.000 0.670 91 V HN 0.581 nan 8.190 nan 0.000 0.461 92 Q N 0.672 120.391 119.800 -0.134 0.000 2.084 92 Q HA -0.150 4.179 4.340 -0.018 0.000 0.202 92 Q C 2.409 178.272 176.000 -0.229 0.000 0.978 92 Q CA 1.965 57.542 55.803 -0.377 0.000 0.844 92 Q CB -0.889 27.728 28.738 -0.202 0.000 0.898 92 Q HN 0.641 nan 8.270 nan 0.000 0.426 93 G N 0.419 109.194 108.800 -0.042 0.000 2.443 93 G HA2 -0.206 3.743 3.960 -0.018 0.000 0.219 93 G HA3 -0.206 3.743 3.960 -0.018 0.000 0.219 93 G C 1.268 176.210 174.900 0.069 0.000 1.131 93 G CA 0.238 45.351 45.100 0.022 0.000 0.775 93 G HN 0.360 nan 8.290 nan 0.000 0.547 94 F N 0.931 120.824 119.950 -0.095 0.000 2.051 94 F HA -0.037 4.477 4.527 -0.022 0.000 0.296 94 F C 2.500 178.195 175.800 -0.175 0.000 1.122 94 F CA 0.922 58.878 58.000 -0.074 0.000 1.201 94 F CB -0.040 38.963 39.000 0.005 0.000 0.978 94 F HN 0.028 nan 8.300 nan 0.000 0.472 95 L N 0.447 121.412 121.223 -0.430 0.000 2.043 95 L HA -0.259 4.070 4.340 -0.018 0.000 0.212 95 L C 2.432 179.138 176.870 -0.274 0.000 1.075 95 L CA 1.401 55.911 54.840 -0.550 0.000 0.752 95 L CB -0.850 40.884 42.059 -0.541 0.000 0.891 95 L HN 0.228 nan 8.230 nan 0.000 0.432 96 E N 0.040 120.173 120.200 -0.112 0.000 2.265 96 E HA -0.181 4.158 4.350 -0.018 0.000 0.196 96 E C 2.291 178.865 176.600 -0.043 0.000 0.996 96 E CA 1.060 57.474 56.400 0.024 0.000 0.832 96 E CB -0.063 29.684 29.700 0.079 0.000 0.756 96 E HN 0.555 nan 8.360 nan 0.000 0.491 97 L N 0.021 121.189 121.223 -0.092 0.000 2.162 97 L HA -0.028 4.301 4.340 -0.018 0.000 0.205 97 L C 2.306 179.081 176.870 -0.159 0.000 1.086 97 L CA 0.298 55.096 54.840 -0.071 0.000 0.778 97 L CB -0.073 42.000 42.059 0.023 0.000 0.928 97 L HN 0.068 nan 8.230 nan 0.000 0.446 98 L N -0.246 120.766 121.223 -0.351 0.000 2.551 98 L HA -0.005 4.324 4.340 -0.018 0.000 0.228 98 L C 1.505 178.230 176.870 -0.241 0.000 1.153 98 L CA 0.733 55.310 54.840 -0.438 0.000 0.851 98 L CB -0.610 40.890 42.059 -0.931 0.000 0.959 98 L HN 0.520 nan 8.230 nan 0.000 0.451 99 G N -0.145 108.561 108.800 -0.156 0.000 2.155 99 G HA2 -0.264 3.686 3.960 -0.018 0.000 0.257 99 G HA3 -0.264 3.686 3.960 -0.018 0.000 0.257 99 G C 0.294 175.166 174.900 -0.046 0.000 0.983 99 G CA -0.023 45.033 45.100 -0.072 0.000 0.676 99 G HN 0.239 nan 8.290 nan 0.000 0.528 100 K N 0.698 121.055 120.400 -0.071 0.000 2.172 100 K HA 0.413 4.722 4.320 -0.018 0.000 0.276 100 K C -2.487 174.164 176.600 0.086 0.000 1.013 100 K CA -1.670 54.619 56.287 0.004 0.000 0.913 100 K CB 1.480 33.968 32.500 -0.019 0.000 1.055 100 K HN 0.039 nan 8.250 nan 0.000 0.461 101 P HA 0.115 nan 4.420 nan 0.000 0.275 101 P C -1.270 176.074 177.300 0.074 0.000 1.227 101 P CA -0.022 63.074 63.100 -0.007 0.000 0.781 101 P CB 0.296 31.967 31.700 -0.048 0.000 0.906 102 Y N -0.437 119.830 120.300 -0.054 0.000 2.553 102 Y HA 0.659 5.193 4.550 -0.026 0.000 0.347 102 Y C -0.889 174.957 175.900 -0.090 0.000 1.019 102 Y CA -1.758 56.312 58.100 -0.050 0.000 1.032 102 Y CB 0.419 38.866 38.460 -0.021 0.000 1.284 102 Y HN -0.018 nan 8.280 nan 0.000 0.466 103 V N 3.052 122.976 119.914 0.018 0.000 2.686 103 V HA 0.653 4.762 4.120 -0.018 0.000 0.295 103 V C 0.702 176.789 176.094 -0.011 0.000 1.055 103 V CA 1.041 63.227 62.300 -0.190 0.000 1.050 103 V CB 0.327 31.760 31.823 -0.649 0.000 0.984 103 V HN 1.421 nan 8.190 nan 0.000 0.482 104 G N 3.462 112.223 108.800 -0.064 0.000 2.498 104 G HA2 0.262 4.211 3.960 -0.018 0.000 0.651 104 G HA3 0.262 4.211 3.960 -0.018 0.000 0.651 104 G C 0.557 175.476 174.900 0.031 0.000 1.284 104 G CA -0.242 44.881 45.100 0.037 0.000 0.950 104 G HN 1.262 nan 8.290 nan 0.000 0.511 105 A N -0.663 122.184 122.820 0.044 0.000 1.884 105 A HA 0.472 4.782 4.320 -0.018 0.000 0.219 105 A C 2.509 180.112 177.584 0.031 0.000 1.197 105 A CA 3.227 55.261 52.037 -0.005 0.000 0.637 105 A CB -0.932 18.051 19.000 -0.028 0.000 0.827 105 A HN 3.040 nan 8.150 nan 0.000 0.450 106 G N -4.032 104.876 108.800 0.179 0.000 2.515 106 G HA2 0.133 4.082 3.960 -0.018 0.000 0.686 106 G HA3 0.133 4.082 3.960 -0.018 0.000 0.686 106 G C 0.300 175.271 174.900 0.118 0.000 1.274 106 G CA -0.249 44.976 45.100 0.209 0.000 0.874 106 G HN 0.853 nan 8.290 nan 0.000 0.631 107 V N 1.267 121.248 119.914 0.111 0.000 2.219 107 V HA -0.138 3.972 4.120 -0.018 0.000 0.248 107 V C 3.468 179.570 176.094 0.013 0.000 1.053 107 V CA 3.822 66.150 62.300 0.046 0.000 1.009 107 V CB -1.438 30.410 31.823 0.042 0.000 0.636 107 V HN 1.919 nan 8.190 nan 0.000 0.445 108 A N -0.214 122.610 122.820 0.006 0.000 1.883 108 A HA -0.150 4.159 4.320 -0.018 0.000 0.217 108 A C 2.393 179.956 177.584 -0.034 0.000 1.186 108 A CA 2.517 54.545 52.037 -0.015 0.000 0.624 108 A CB -0.966 18.024 19.000 -0.017 0.000 0.822 108 A HN 0.650 nan 8.150 nan 0.000 0.444 109 A N -0.910 121.882 122.820 -0.047 0.000 1.930 109 A HA -0.026 4.284 4.320 -0.018 0.000 0.217 109 A C 2.448 179.991 177.584 -0.068 0.000 1.175 109 A CA 1.988 53.977 52.037 -0.081 0.000 0.627 109 A CB -0.806 18.118 19.000 -0.125 0.000 0.815 109 A HN 0.447 nan 8.150 nan 0.000 0.443 110 S N -0.132 115.545 115.700 -0.038 0.000 2.348 110 S HA -0.056 4.403 4.470 -0.018 0.000 0.221 110 S C 2.360 176.936 174.600 -0.040 0.000 1.033 110 S CA 1.259 59.442 58.200 -0.029 0.000 1.010 110 S CB -0.505 62.695 63.200 -0.000 0.000 0.891 110 S HN 0.797 nan 8.310 nan 0.000 0.442 111 A N 1.060 123.858 122.820 -0.036 0.000 1.908 111 A HA -0.035 4.274 4.320 -0.018 0.000 0.218 111 A C 2.172 179.727 177.584 -0.048 0.000 1.181 111 A CA 1.234 53.245 52.037 -0.042 0.000 0.627 111 A CB -0.726 18.254 19.000 -0.033 0.000 0.818 111 A HN 0.445 nan 8.150 nan 0.000 0.445 112 L N -0.909 120.284 121.223 -0.050 0.000 2.027 112 L HA -0.206 4.123 4.340 -0.018 0.000 0.206 112 L C 2.562 179.388 176.870 -0.075 0.000 1.074 112 L CA 1.396 56.202 54.840 -0.057 0.000 0.745 112 L CB -0.295 41.729 42.059 -0.058 0.000 0.898 112 L HN 0.501 nan 8.230 nan 0.000 0.433 113 C N -0.874 118.376 119.300 -0.084 0.000 2.432 113 C HA -0.162 4.288 4.460 -0.018 0.000 0.282 113 C C 2.649 177.583 174.990 -0.094 0.000 1.388 113 C CA 0.660 59.618 59.018 -0.099 0.000 1.777 113 C CB -0.601 27.077 27.740 -0.103 0.000 1.882 113 C HN 0.568 nan 8.230 nan 0.000 0.520 114 M N 0.576 120.130 119.600 -0.077 0.000 2.349 114 M HA 0.072 4.541 4.480 -0.018 0.000 0.266 114 M C 0.497 176.753 176.300 -0.073 0.000 1.076 114 M CA 1.238 56.494 55.300 -0.073 0.000 1.126 114 M CB -0.136 32.425 32.600 -0.066 0.000 1.392 114 M HN 0.107 nan 8.290 nan 0.000 0.440 115 D N 0.902 121.261 120.400 -0.069 0.000 2.365 115 D HA 0.072 4.701 4.640 -0.018 0.000 0.237 115 D C 0.362 176.611 176.300 -0.085 0.000 1.190 115 D CA 0.209 54.175 54.000 -0.057 0.000 0.867 115 D CB 0.779 41.558 40.800 -0.035 0.000 1.050 115 D HN 0.274 nan 8.370 nan 0.000 0.491 116 K N 2.499 122.846 120.400 -0.088 0.000 2.280 116 K HA -0.166 4.143 4.320 -0.018 0.000 0.202 116 K C 1.027 177.504 176.600 -0.205 0.000 1.047 116 K CA 1.078 57.277 56.287 -0.147 0.000 0.942 116 K CB 0.294 32.730 32.500 -0.107 0.000 0.739 116 K HN 0.426 nan 8.250 nan 0.000 0.457 117 D N 0.671 121.034 120.400 -0.062 0.000 2.214 117 D HA -0.050 4.579 4.640 -0.018 0.000 0.217 117 D C 1.798 178.121 176.300 0.038 0.000 0.973 117 D CA 0.707 54.745 54.000 0.063 0.000 0.880 117 D CB 0.023 40.946 40.800 0.205 0.000 1.031 117 D HN -0.030 nan 8.370 nan 0.000 0.468 118 L N 0.650 121.890 121.223 0.028 0.000 2.079 118 L HA -0.140 4.189 4.340 -0.018 0.000 0.210 118 L C 2.645 179.493 176.870 -0.036 0.000 1.081 118 L CA 1.448 56.302 54.840 0.022 0.000 0.752 118 L CB -0.700 41.367 42.059 0.013 0.000 0.896 118 L HN 0.202 nan 8.230 nan 0.000 0.433 119 S N -0.425 115.214 115.700 -0.100 0.000 2.383 119 S HA -0.173 4.286 4.470 -0.018 0.000 0.227 119 S C 1.920 176.406 174.600 -0.191 0.000 1.026 119 S CA 0.748 58.868 58.200 -0.133 0.000 0.981 119 S CB -0.253 62.853 63.200 -0.157 0.000 0.818 119 S HN 0.375 nan 8.310 nan 0.000 0.472 120 K N 0.927 121.121 120.400 -0.344 0.000 2.217 120 K HA 0.076 4.385 4.320 -0.018 0.000 0.202 120 K C 2.546 179.005 176.600 -0.236 0.000 1.051 120 K CA 0.774 56.724 56.287 -0.561 0.000 0.952 120 K CB -0.116 31.498 32.500 -1.476 0.000 0.736 120 K HN 0.420 nan 8.250 nan 0.000 0.453 121 R N 0.451 120.961 120.500 0.016 0.000 2.062 121 R HA -0.070 4.259 4.340 -0.018 0.000 0.231 121 R C 2.370 178.734 176.300 0.106 0.000 1.136 121 R CA 1.096 57.328 56.100 0.221 0.000 0.948 121 R CB -0.610 29.821 30.300 0.219 0.000 0.845 121 R HN -0.050 nan 8.270 nan 0.000 0.430 122 V N 1.974 121.911 119.914 0.039 0.000 2.287 122 V HA -0.262 3.848 4.120 -0.018 0.000 0.248 122 V C 2.377 178.479 176.094 0.013 0.000 1.053 122 V CA 1.824 64.135 62.300 0.018 0.000 1.027 122 V CB -0.463 31.353 31.823 -0.012 0.000 0.646 122 V HN 0.298 nan 8.190 nan 0.000 0.447 123 L N -0.254 120.959 121.223 -0.017 0.000 2.093 123 L HA -0.137 4.193 4.340 -0.018 0.000 0.208 123 L C 2.732 179.622 176.870 0.032 0.000 1.085 123 L CA 1.442 56.276 54.840 -0.011 0.000 0.755 123 L CB -0.906 41.120 42.059 -0.056 0.000 0.904 123 L HN 0.375 nan 8.230 nan 0.000 0.435 124 A N 0.945 123.806 122.820 0.067 0.000 1.877 124 A HA -0.281 4.028 4.320 -0.018 0.000 0.216 124 A C 2.224 179.871 177.584 0.104 0.000 1.186 124 A CA 1.985 54.101 52.037 0.131 0.000 0.620 124 A CB -0.607 18.555 19.000 0.269 0.000 0.822 124 A HN 0.558 nan 8.150 nan 0.000 0.443 125 Q N -0.096 119.760 119.800 0.094 0.000 2.224 125 Q HA 0.193 4.522 4.340 -0.018 0.000 0.203 125 Q C 1.594 177.627 176.000 0.054 0.000 0.970 125 Q CA 1.917 57.763 55.803 0.072 0.000 0.865 125 Q CB -0.704 28.073 28.738 0.065 0.000 0.922 125 Q HN 0.463 nan 8.270 nan 0.000 0.445 126 A N 0.192 123.040 122.820 0.047 0.000 2.167 126 A HA 0.410 4.719 4.320 -0.018 0.000 0.214 126 A C 1.747 179.356 177.584 0.042 0.000 1.151 126 A CA 0.737 52.797 52.037 0.038 0.000 0.735 126 A CB -0.679 18.338 19.000 0.029 0.000 0.802 126 A HN 0.974 nan 8.150 nan 0.000 0.467 127 G N -2.021 106.809 108.800 0.049 0.000 2.159 127 G HA2 -0.169 3.781 3.960 -0.018 0.000 0.227 127 G HA3 -0.169 3.781 3.960 -0.018 0.000 0.227 127 G C 0.087 175.016 174.900 0.048 0.000 0.986 127 G CA 0.031 45.159 45.100 0.047 0.000 0.651 127 G HN 0.764 nan 8.290 nan 0.000 0.523 128 V N 3.018 122.964 119.914 0.052 0.000 2.498 128 V HA 0.454 4.563 4.120 -0.018 0.000 0.279 128 V C -1.219 174.914 176.094 0.064 0.000 1.048 128 V CA -1.361 60.975 62.300 0.060 0.000 0.967 128 V CB 1.410 33.267 31.823 0.057 0.000 0.988 128 V HN 0.252 nan 8.190 nan 0.000 0.473 129 P HA 0.220 nan 4.420 nan 0.000 0.271 129 P C -0.729 176.651 177.300 0.133 0.000 1.226 129 P CA 0.230 63.363 63.100 0.056 0.000 0.765 129 P CB 1.177 32.835 31.700 -0.070 0.000 0.835 130 V N 1.634 121.673 119.914 0.208 0.000 3.040 130 V HA 0.448 4.557 4.120 -0.018 0.000 0.312 130 V C 0.070 176.388 176.094 0.374 0.000 1.115 130 V CA -1.196 61.238 62.300 0.223 0.000 0.998 130 V CB 1.720 33.536 31.823 -0.011 0.000 1.042 130 V HN 0.212 nan 8.190 nan 0.000 0.433 131 V N 3.052 123.117 119.914 0.250 0.000 2.814 131 V HA 0.145 4.254 4.120 -0.018 0.000 0.307 131 V C -1.954 174.249 176.094 0.180 0.000 1.089 131 V CA -0.275 62.064 62.300 0.064 0.000 1.212 131 V CB 0.155 31.961 31.823 -0.028 0.000 0.912 131 V HN 0.920 nan 8.190 nan 0.000 0.497 132 P HA 0.212 nan 4.420 nan 0.000 0.271 132 P C -0.855 176.414 177.300 -0.052 0.000 1.220 132 P CA 0.152 63.214 63.100 -0.064 0.000 0.768 132 P CB 0.345 31.798 31.700 -0.412 0.000 0.848 133 W N 2.771 124.013 121.300 -0.098 0.000 3.003 133 W HA 0.760 5.408 4.660 -0.019 0.000 0.362 133 W C -2.447 174.211 176.519 0.231 0.000 1.213 133 W CA -1.020 56.392 57.345 0.113 0.000 1.157 133 W CB 0.861 30.363 29.460 0.069 0.000 1.493 133 W HN 0.282 nan 8.180 nan 0.000 0.589 134 V N 1.781 121.605 119.914 -0.149 0.000 2.924 134 V HA 0.739 4.848 4.120 -0.018 0.000 0.300 134 V C -0.861 175.230 176.094 -0.005 0.000 1.227 134 V CA -0.441 61.673 62.300 -0.311 0.000 0.954 134 V CB 1.524 33.276 31.823 -0.118 0.000 1.055 134 V HN 1.299 nan 8.190 nan 0.000 0.429 135 A N 5.237 128.065 122.820 0.014 0.000 2.327 135 A HA 0.846 5.155 4.320 -0.018 0.000 0.283 135 A C -0.843 176.796 177.584 0.092 0.000 1.127 135 A CA -0.385 51.748 52.037 0.159 0.000 0.810 135 A CB 1.307 20.429 19.000 0.203 0.000 1.066 135 A HN 1.167 nan 8.150 nan 0.000 0.492 136 V N 3.251 123.245 119.914 0.133 0.000 2.577 136 V HA 0.437 4.546 4.120 -0.018 0.000 0.303 136 V C -0.025 176.224 176.094 0.258 0.000 1.042 136 V CA -0.589 61.804 62.300 0.156 0.000 0.872 136 V CB 1.632 33.545 31.823 0.150 0.000 0.998 136 V HN 0.992 nan 8.190 nan 0.000 0.423 137 R N 2.322 122.919 120.500 0.163 0.000 2.474 137 R HA 0.453 4.783 4.340 -0.018 0.000 0.295 137 R C -0.061 176.129 176.300 -0.183 0.000 0.980 137 R CA -0.922 55.221 56.100 0.072 0.000 0.934 137 R CB 1.646 31.954 30.300 0.012 0.000 1.101 137 R HN 0.603 nan 8.270 nan 0.000 0.469 138 K N 1.086 121.104 120.400 -0.638 0.000 2.543 138 K HA -0.172 4.137 4.320 -0.018 0.000 0.279 138 K C 0.844 177.132 176.600 -0.520 0.000 1.001 138 K CA 1.656 57.215 56.287 -1.214 0.000 1.088 138 K CB 0.152 32.117 32.500 -0.891 0.000 0.863 138 K HN 0.821 nan 8.250 nan 0.000 0.488 139 G N 3.172 111.725 108.800 -0.412 0.000 2.640 139 G HA2 -0.370 3.579 3.960 -0.018 0.000 0.226 139 G HA3 -0.370 3.579 3.960 -0.018 0.000 0.226 139 G C 0.095 174.937 174.900 -0.097 0.000 1.222 139 G CA 0.394 45.384 45.100 -0.182 0.000 0.729 139 G HN 0.726 nan 8.290 nan 0.000 0.516 140 E N 3.720 123.865 120.200 -0.092 0.000 2.480 140 E HA 0.339 4.678 4.350 -0.018 0.000 0.258 140 E C -1.752 174.852 176.600 0.008 0.000 0.984 140 E CA -0.997 55.384 56.400 -0.032 0.000 0.930 140 E CB 0.573 30.260 29.700 -0.021 0.000 0.936 140 E HN 0.355 nan 8.360 nan 0.000 0.466 141 P HA 0.138 nan 4.420 nan 0.000 0.271 141 P C -2.473 174.843 177.300 0.027 0.000 1.226 141 P CA -1.121 61.994 63.100 0.024 0.000 0.765 141 P CB 0.364 32.069 31.700 0.008 0.000 0.835 142 P HA 0.003 nan 4.420 nan 0.000 0.267 142 P C -0.400 176.895 177.300 -0.009 0.000 1.195 142 P CA 0.351 63.464 63.100 0.021 0.000 0.773 142 P CB 0.292 32.011 31.700 0.032 0.000 0.837 143 V N 1.744 121.634 119.914 -0.040 0.000 2.850 143 V HA 0.050 4.159 4.120 -0.018 0.000 0.284 143 V C -0.346 175.684 176.094 -0.105 0.000 0.940 143 V CA -0.499 61.767 62.300 -0.055 0.000 1.131 143 V CB 1.157 32.953 31.823 -0.045 0.000 1.024 143 V HN 0.207 nan 8.190 nan 0.000 0.513 144 V N 4.874 124.702 119.914 -0.143 0.000 2.405 144 V HA 0.234 4.343 4.120 -0.018 0.000 0.264 144 V C -0.717 175.219 176.094 -0.264 0.000 1.048 144 V CA -0.703 61.381 62.300 -0.359 0.000 0.966 144 V CB 1.310 32.830 31.823 -0.505 0.000 1.015 144 V HN 0.600 nan 8.190 nan 0.000 0.477 145 P HA 0.224 nan 4.420 nan 0.000 0.244 145 P C -0.671 176.756 177.300 0.211 0.000 1.632 145 P CA 0.124 63.240 63.100 0.026 0.000 0.944 145 P CB -0.343 31.418 31.700 0.101 0.000 1.569 146 F N -2.662 117.394 119.950 0.177 0.000 2.668 146 F HA 0.539 5.054 4.527 -0.021 0.000 0.309 146 F C -0.743 175.242 175.800 0.308 0.000 1.117 146 F CA -1.708 56.407 58.000 0.192 0.000 0.951 146 F CB 0.293 39.374 39.000 0.135 0.000 1.323 146 F HN -0.387 nan 8.300 nan 0.000 0.451 147 D N 2.213 122.861 120.400 0.414 0.000 2.341 147 D HA 0.396 5.026 4.640 -0.018 0.000 0.245 147 D C -2.339 174.041 176.300 0.133 0.000 1.106 147 D CA -1.270 52.893 54.000 0.272 0.000 0.905 147 D CB 0.904 41.821 40.800 0.194 0.000 1.202 147 D HN 0.256 nan 8.370 nan 0.000 0.426 148 P HA 0.156 nan 4.420 nan 0.000 0.274 148 P C -2.397 174.739 177.300 -0.273 0.000 1.264 148 P CA -0.685 62.010 63.100 -0.675 0.000 0.795 148 P CB -0.230 30.815 31.700 -1.092 0.000 1.064 149 P HA 0.327 nan 4.420 nan 0.000 0.275 149 P C -1.083 176.046 177.300 -0.285 0.000 1.266 149 P CA -0.004 62.822 63.100 -0.457 0.000 0.793 149 P CB 0.246 31.764 31.700 -0.303 0.000 1.074 150 F N -3.631 116.207 119.950 -0.186 0.000 2.690 150 F HA 0.503 5.021 4.527 -0.015 0.000 0.311 150 F C -1.490 174.212 175.800 -0.164 0.000 1.111 150 F CA -1.309 56.659 58.000 -0.053 0.000 1.003 150 F CB 0.572 39.632 39.000 0.101 0.000 1.283 150 F HN 0.018 nan 8.300 nan 0.000 0.442 151 F N 2.314 122.409 119.950 0.242 0.000 2.427 151 F HA 0.553 5.070 4.527 -0.017 0.000 0.352 151 F C 0.085 175.939 175.800 0.089 0.000 1.100 151 F CA -0.830 57.245 58.000 0.124 0.000 1.191 151 F CB 1.701 40.737 39.000 0.060 0.000 1.128 151 F HN 0.275 nan 8.300 nan 0.000 0.533 152 V N 4.729 124.751 119.914 0.180 0.000 2.326 152 V HA 0.344 4.453 4.120 -0.018 0.000 0.281 152 V C -0.439 175.693 176.094 0.062 0.000 1.015 152 V CA -0.966 61.375 62.300 0.069 0.000 0.823 152 V CB 0.837 32.655 31.823 -0.007 0.000 1.009 152 V HN 0.660 nan 8.190 nan 0.000 0.436 153 K N 6.170 126.606 120.400 0.059 0.000 2.328 153 K HA 0.647 4.956 4.320 -0.018 0.000 0.246 153 K C -2.942 173.661 176.600 0.005 0.000 0.955 153 K CA -2.136 54.170 56.287 0.031 0.000 0.817 153 K CB 2.304 34.827 32.500 0.038 0.000 1.208 153 K HN 0.270 nan 8.250 nan 0.000 0.432 154 P HA -0.023 nan 4.420 nan 0.000 0.276 154 P C 0.281 177.600 177.300 0.032 0.000 1.230 154 P CA 0.052 63.170 63.100 0.030 0.000 0.776 154 P CB 1.377 33.119 31.700 0.071 0.000 0.888 155 A N 4.965 127.821 122.820 0.061 0.000 1.893 155 A HA -0.229 4.080 4.320 -0.018 0.000 0.222 155 A C 0.903 178.492 177.584 0.009 0.000 1.309 155 A CA 2.249 54.316 52.037 0.050 0.000 0.681 155 A CB -1.424 17.623 19.000 0.078 0.000 0.842 155 A HN 0.848 nan 8.150 nan 0.000 0.468 156 N N -2.076 116.627 118.700 0.006 0.000 2.621 156 N HA 0.435 5.164 4.740 -0.018 0.000 0.271 156 N C -1.050 174.439 175.510 -0.035 0.000 1.181 156 N CA 0.068 53.102 53.050 -0.027 0.000 0.805 156 N CB 1.471 39.936 38.487 -0.037 0.000 1.351 156 N HN 0.350 nan 8.380 nan 0.000 0.539 157 T N -1.540 112.988 114.554 -0.044 0.000 2.923 157 T HA 0.604 4.943 4.350 -0.018 0.000 0.311 157 T C 0.561 175.223 174.700 -0.063 0.000 1.183 157 T CA -0.837 61.232 62.100 -0.051 0.000 1.020 157 T CB 1.463 70.310 68.868 -0.035 0.000 1.165 157 T HN 0.420 nan 8.240 nan 0.000 0.482 158 G N 1.085 109.855 108.800 -0.050 0.000 2.664 158 G HA2 0.458 4.408 3.960 -0.018 0.000 0.242 158 G HA3 0.458 4.408 3.960 -0.018 0.000 0.242 158 G C 0.132 175.001 174.900 -0.053 0.000 1.225 158 G CA 0.304 45.384 45.100 -0.032 0.000 0.849 158 G HN 1.524 nan 8.290 nan 0.000 0.581 159 S N -0.724 114.951 115.700 -0.042 0.000 3.251 159 S HA -0.214 4.246 4.470 -0.018 0.000 0.633 159 S C 0.897 175.449 174.600 -0.080 0.000 2.788 159 S CA 0.687 58.855 58.200 -0.052 0.000 3.086 159 S CB -1.263 61.913 63.200 -0.040 0.000 0.327 159 S HN 1.225 nan 8.310 nan 0.000 1.718 160 S N 1.217 116.866 115.700 -0.085 0.000 2.525 160 S HA 0.428 4.887 4.470 -0.018 0.000 0.242 160 S C 0.042 174.555 174.600 -0.146 0.000 1.164 160 S CA 0.036 58.182 58.200 -0.091 0.000 1.154 160 S CB 0.123 63.293 63.200 -0.049 0.000 0.875 160 S HN 0.910 nan 8.310 nan 0.000 0.482 161 V N -0.476 119.279 119.914 -0.266 0.000 2.583 161 V HA 0.819 4.928 4.120 -0.018 0.000 0.287 161 V C 1.120 176.838 176.094 -0.627 0.000 1.051 161 V CA 0.366 62.357 62.300 -0.516 0.000 1.010 161 V CB 0.247 31.575 31.823 -0.825 0.000 0.988 161 V HN 0.634 nan 8.190 nan 0.000 0.478 162 G N 3.491 112.048 108.800 -0.404 0.000 2.179 162 G HA2 -0.226 3.723 3.960 -0.018 0.000 0.260 162 G HA3 -0.226 3.723 3.960 -0.018 0.000 0.260 162 G C 0.068 174.969 174.900 0.001 0.000 0.977 162 G CA 0.292 45.380 45.100 -0.021 0.000 0.641 162 G HN 0.883 nan 8.290 nan 0.000 0.533 163 I N 1.532 122.084 120.570 -0.030 0.000 2.662 163 I HA 0.529 4.688 4.170 -0.018 0.000 0.291 163 I C 0.798 176.948 176.117 0.055 0.000 1.046 163 I CA 0.519 61.840 61.300 0.036 0.000 1.361 163 I CB 1.474 39.504 38.000 0.050 0.000 1.429 163 I HN 0.517 nan 8.210 nan 0.000 0.558 164 S N 4.389 120.138 115.700 0.083 0.000 2.586 164 S HA 0.405 4.864 4.470 -0.018 0.000 0.277 164 S C -0.959 173.577 174.600 -0.106 0.000 1.131 164 S CA -1.171 57.034 58.200 0.009 0.000 0.848 164 S CB 1.577 64.770 63.200 -0.010 0.000 1.091 164 S HN 0.693 nan 8.310 nan 0.000 0.453 165 R N 1.095 121.433 120.500 -0.270 0.000 2.312 165 R HA 0.724 5.053 4.340 -0.018 0.000 0.311 165 R C -1.476 174.628 176.300 -0.328 0.000 1.004 165 R CA -0.545 55.214 56.100 -0.568 0.000 0.902 165 R CB 1.034 30.932 30.300 -0.670 0.000 1.073 165 R HN 0.617 nan 8.270 nan 0.000 0.457 166 V N 4.750 124.475 119.914 -0.315 0.000 2.448 166 V HA 0.189 4.298 4.120 -0.018 0.000 0.295 166 V C 0.398 176.188 176.094 -0.507 0.000 1.025 166 V CA -0.565 61.557 62.300 -0.296 0.000 0.859 166 V CB 1.683 33.444 31.823 -0.102 0.000 0.988 166 V HN 0.894 nan 8.190 nan 0.000 0.431 167 E N 3.468 123.440 120.200 -0.379 0.000 2.340 167 E HA 0.164 4.503 4.350 -0.018 0.000 0.194 167 E C 0.340 176.708 176.600 -0.387 0.000 0.996 167 E CA 0.408 56.592 56.400 -0.359 0.000 0.869 167 E CB 0.589 30.157 29.700 -0.219 0.000 0.835 167 E HN 0.576 nan 8.360 nan 0.000 0.493 168 R N -0.884 119.403 120.500 -0.355 0.000 2.604 168 R HA 0.270 4.599 4.340 -0.018 0.000 0.270 168 R C 0.105 176.312 176.300 -0.154 0.000 1.052 168 R CA -0.491 55.465 56.100 -0.240 0.000 0.902 168 R CB 0.681 30.940 30.300 -0.068 0.000 1.233 168 R HN -0.147 nan 8.270 nan 0.000 0.455 169 F N 1.164 121.083 119.950 -0.052 0.000 2.271 169 F HA -0.280 4.236 4.527 -0.019 0.000 0.302 169 F C 2.243 178.066 175.800 0.039 0.000 1.063 169 F CA 1.201 59.244 58.000 0.071 0.000 1.362 169 F CB -0.077 38.963 39.000 0.068 0.000 1.060 169 F HN 0.450 nan 8.300 nan 0.000 0.521 170 Q N 0.118 120.020 119.800 0.171 0.000 2.234 170 Q HA -0.191 4.138 4.340 -0.018 0.000 0.206 170 Q C 1.383 177.422 176.000 0.065 0.000 0.980 170 Q CA 1.558 57.418 55.803 0.095 0.000 0.869 170 Q CB -0.475 28.293 28.738 0.050 0.000 0.912 170 Q HN 0.544 nan 8.270 nan 0.000 0.436 171 D N -0.186 120.240 120.400 0.044 0.000 2.355 171 D HA -0.014 4.615 4.640 -0.018 0.000 0.206 171 D C 1.967 178.299 176.300 0.053 0.000 1.010 171 D CA -0.138 53.878 54.000 0.026 0.000 0.875 171 D CB 0.128 40.918 40.800 -0.018 0.000 0.966 171 D HN 0.068 nan 8.370 nan 0.000 0.512 172 L N 2.282 123.567 121.223 0.105 0.000 2.030 172 L HA -0.277 4.052 4.340 -0.018 0.000 0.222 172 L C 2.235 179.143 176.870 0.063 0.000 1.082 172 L CA 1.991 56.903 54.840 0.121 0.000 0.785 172 L CB -0.554 41.615 42.059 0.183 0.000 0.895 172 L HN 0.006 nan 8.230 nan 0.000 0.439 173 E N -1.030 119.217 120.200 0.078 0.000 2.070 173 E HA -0.300 4.039 4.350 -0.018 0.000 0.197 173 E C 2.033 178.661 176.600 0.046 0.000 1.004 173 E CA 1.452 57.892 56.400 0.068 0.000 0.805 173 E CB -0.244 29.498 29.700 0.070 0.000 0.744 173 E HN 0.651 nan 8.360 nan 0.000 0.451 174 A N 1.115 123.956 122.820 0.035 0.000 1.902 174 A HA -0.095 4.214 4.320 -0.018 0.000 0.217 174 A C 2.400 179.985 177.584 0.001 0.000 1.181 174 A CA 1.915 53.965 52.037 0.021 0.000 0.623 174 A CB -0.822 18.188 19.000 0.017 0.000 0.818 174 A HN 0.442 nan 8.150 nan 0.000 0.443 175 A N 0.019 122.834 122.820 -0.009 0.000 1.851 175 A HA -0.092 4.218 4.320 -0.018 0.000 0.216 175 A C 2.179 179.696 177.584 -0.112 0.000 1.195 175 A CA 1.604 53.620 52.037 -0.033 0.000 0.622 175 A CB -0.802 18.189 19.000 -0.015 0.000 0.831 175 A HN 0.479 nan 8.150 nan 0.000 0.444 176 L N -0.667 120.453 121.223 -0.171 0.000 2.042 176 L HA -0.252 4.077 4.340 -0.018 0.000 0.210 176 L C 3.113 179.671 176.870 -0.520 0.000 1.076 176 L CA 1.157 55.718 54.840 -0.465 0.000 0.749 176 L CB -0.779 41.088 42.059 -0.320 0.000 0.893 176 L HN 0.463 nan 8.230 nan 0.000 0.432 177 A N 0.284 123.041 122.820 -0.104 0.000 1.927 177 A HA -0.275 4.034 4.320 -0.018 0.000 0.220 177 A C 2.241 179.832 177.584 0.012 0.000 1.185 177 A CA 2.250 54.327 52.037 0.067 0.000 0.639 177 A CB -0.781 18.260 19.000 0.069 0.000 0.820 177 A HN 0.364 nan 8.150 nan 0.000 0.451 178 L N -0.378 120.827 121.223 -0.031 0.000 2.005 178 L HA -0.011 4.318 4.340 -0.018 0.000 0.207 178 L C 2.681 179.583 176.870 0.053 0.000 1.072 178 L CA 2.399 57.248 54.840 0.016 0.000 0.744 178 L CB -1.072 41.026 42.059 0.065 0.000 0.895 178 L HN 0.342 nan 8.230 nan 0.000 0.433 179 A N -0.611 122.198 122.820 -0.018 0.000 1.917 179 A HA -0.255 4.054 4.320 -0.018 0.000 0.219 179 A C 2.235 179.871 177.584 0.087 0.000 1.182 179 A CA 2.120 54.184 52.037 0.045 0.000 0.633 179 A CB -1.394 17.484 19.000 -0.203 0.000 0.819 179 A HN 0.569 nan 8.150 nan 0.000 0.448 180 F N -0.611 119.382 119.950 0.072 0.000 2.408 180 F HA -0.118 4.396 4.527 -0.023 0.000 0.300 180 F C 2.305 178.077 175.800 -0.047 0.000 1.090 180 F CA 0.654 58.667 58.000 0.023 0.000 1.427 180 F CB -0.069 38.935 39.000 0.007 0.000 1.070 180 F HN 0.143 nan 8.300 nan 0.000 0.549 181 R N -1.199 119.290 120.500 -0.019 0.000 2.319 181 R HA -0.012 4.317 4.340 -0.018 0.000 0.204 181 R C 0.250 176.269 176.300 -0.468 0.000 0.954 181 R CA 0.538 56.472 56.100 -0.276 0.000 1.066 181 R CB -0.002 30.032 30.300 -0.444 0.000 0.991 181 R HN 0.360 nan 8.270 nan 0.000 0.486 182 Y N -1.844 118.506 120.300 0.082 0.000 2.640 182 Y HA 0.262 4.800 4.550 -0.020 0.000 0.274 182 Y C 0.162 176.101 175.900 0.066 0.000 1.164 182 Y CA -0.692 57.443 58.100 0.058 0.000 1.189 182 Y CB 0.853 39.334 38.460 0.034 0.000 1.333 182 Y HN -0.145 nan 8.280 nan 0.000 0.494 183 D N -0.342 120.213 120.400 0.259 0.000 2.857 183 D HA 0.188 4.817 4.640 -0.018 0.000 0.227 183 D C 0.212 176.668 176.300 0.261 0.000 1.192 183 D CA -0.184 53.938 54.000 0.203 0.000 0.857 183 D CB 1.846 42.747 40.800 0.168 0.000 1.645 183 D HN 0.035 nan 8.370 nan 0.000 0.482 184 E N 1.330 121.627 120.200 0.161 0.000 2.409 184 E HA -0.073 4.266 4.350 -0.018 0.000 0.198 184 E C 0.300 176.995 176.600 0.157 0.000 1.024 184 E CA 0.746 57.208 56.400 0.104 0.000 0.861 184 E CB 0.504 30.221 29.700 0.029 0.000 0.788 184 E HN 0.256 nan 8.360 nan 0.000 0.521 185 K N -0.127 120.419 120.400 0.243 0.000 2.469 185 K HA 0.574 4.883 4.320 -0.018 0.000 0.254 185 K C -1.650 175.108 176.600 0.264 0.000 0.939 185 K CA -0.512 55.935 56.287 0.267 0.000 0.812 185 K CB 2.225 34.815 32.500 0.149 0.000 1.301 185 K HN -0.060 nan 8.250 nan 0.000 0.433 186 A N 1.618 124.590 122.820 0.254 0.000 2.564 186 A HA 0.774 5.083 4.320 -0.018 0.000 0.288 186 A C -1.247 176.410 177.584 0.122 0.000 1.164 186 A CA -0.580 51.522 52.037 0.109 0.000 0.712 186 A CB 1.433 20.384 19.000 -0.082 0.000 1.303 186 A HN 0.614 nan 8.150 nan 0.000 0.418 187 V N -2.388 117.586 119.914 0.100 0.000 3.040 187 V HA 0.904 5.013 4.120 -0.018 0.000 0.312 187 V C -0.937 175.229 176.094 0.119 0.000 1.115 187 V CA -0.801 61.605 62.300 0.177 0.000 0.998 187 V CB 1.439 33.407 31.823 0.242 0.000 1.042 187 V HN 0.848 nan 8.190 nan 0.000 0.433 188 V N 2.309 122.309 119.914 0.144 0.000 2.483 188 V HA 0.557 4.666 4.120 -0.018 0.000 0.297 188 V C -0.385 175.880 176.094 0.284 0.000 1.027 188 V CA -0.270 62.054 62.300 0.039 0.000 0.855 188 V CB 1.438 33.083 31.823 -0.298 0.000 0.995 188 V HN 1.058 nan 8.190 nan 0.000 0.424 189 E N 2.952 123.343 120.200 0.318 0.000 2.187 189 E HA 0.370 4.709 4.350 -0.018 0.000 0.268 189 E C -0.662 176.178 176.600 0.401 0.000 0.896 189 E CA -0.954 55.659 56.400 0.354 0.000 0.766 189 E CB 2.470 32.315 29.700 0.242 0.000 1.142 189 E HN 0.544 nan 8.360 nan 0.000 0.408 190 K N 2.084 122.575 120.400 0.153 0.000 2.453 190 K HA 0.122 4.431 4.320 -0.018 0.000 0.280 190 K C -0.531 176.139 176.600 0.117 0.000 1.045 190 K CA -0.124 56.242 56.287 0.130 0.000 1.059 190 K CB 0.342 32.648 32.500 -0.324 0.000 0.901 190 K HN 0.547 nan 8.250 nan 0.000 0.475 191 A N 5.437 128.391 122.820 0.223 0.000 2.440 191 A HA 0.291 4.600 4.320 -0.018 0.000 0.251 191 A C -0.338 177.246 177.584 0.001 0.000 1.089 191 A CA -0.480 51.691 52.037 0.224 0.000 0.779 191 A CB 0.156 19.278 19.000 0.204 0.000 1.022 191 A HN 0.771 nan 8.150 nan 0.000 0.492 192 L N 1.932 123.075 121.223 -0.133 0.000 2.309 192 L HA 0.677 5.006 4.340 -0.018 0.000 0.282 192 L C 0.382 177.183 176.870 -0.115 0.000 1.036 192 L CA -0.234 54.490 54.840 -0.194 0.000 0.806 192 L CB 1.644 43.479 42.059 -0.373 0.000 1.220 192 L HN 0.666 nan 8.230 nan 0.000 0.429 193 S N 2.130 117.792 115.700 -0.064 0.000 2.582 193 S HA 0.548 5.007 4.470 -0.018 0.000 0.287 193 S C -2.495 172.096 174.600 -0.015 0.000 1.146 193 S CA -0.913 57.267 58.200 -0.033 0.000 0.941 193 S CB 1.254 64.440 63.200 -0.024 0.000 1.115 193 S HN 0.504 nan 8.310 nan 0.000 0.458 194 P HA 0.575 nan 4.420 nan 0.000 0.273 194 P C -1.207 176.093 177.300 -0.000 0.000 1.250 194 P CA -0.617 62.486 63.100 0.005 0.000 0.793 194 P CB 0.530 32.240 31.700 0.017 0.000 1.011 195 V N -0.185 119.735 119.914 0.010 0.000 3.077 195 V HA 0.488 4.597 4.120 -0.018 0.000 0.299 195 V C -1.387 174.756 176.094 0.081 0.000 1.276 195 V CA -0.787 61.522 62.300 0.014 0.000 0.993 195 V CB 2.242 33.997 31.823 -0.113 0.000 1.076 195 V HN 0.522 nan 8.190 nan 0.000 0.434 196 R N 3.288 123.870 120.500 0.136 0.000 2.637 196 R HA 0.640 4.969 4.340 -0.018 0.000 0.291 196 R C -1.092 175.356 176.300 0.246 0.000 0.963 196 R CA -0.681 55.513 56.100 0.156 0.000 0.901 196 R CB 2.285 32.650 30.300 0.108 0.000 1.160 196 R HN 0.723 nan 8.270 nan 0.000 0.457 197 E N 2.854 123.180 120.200 0.209 0.000 2.134 197 E HA 0.305 4.644 4.350 -0.018 0.000 0.278 197 E C -0.831 175.828 176.600 0.098 0.000 0.959 197 E CA -0.331 56.190 56.400 0.201 0.000 0.783 197 E CB 1.292 31.110 29.700 0.196 0.000 1.095 197 E HN 0.210 nan 8.360 nan 0.000 0.399 198 L N 2.866 124.151 121.223 0.103 0.000 2.346 198 L HA 0.514 4.843 4.340 -0.018 0.000 0.274 198 L C -0.059 176.865 176.870 0.090 0.000 1.007 198 L CA -0.700 54.184 54.840 0.073 0.000 0.818 198 L CB 1.622 43.721 42.059 0.066 0.000 1.284 198 L HN 0.443 nan 8.230 nan 0.000 0.424 199 E N 1.915 122.142 120.200 0.045 0.000 2.293 199 E HA 0.633 4.972 4.350 -0.018 0.000 0.270 199 E C -1.543 175.074 176.600 0.030 0.000 0.879 199 E CA -0.664 55.765 56.400 0.047 0.000 0.756 199 E CB 3.638 33.334 29.700 -0.006 0.000 1.208 199 E HN 0.237 nan 8.360 nan 0.000 0.428 200 V N 1.026 120.982 119.914 0.070 0.000 2.841 200 V HA 0.775 4.884 4.120 -0.018 0.000 0.310 200 V C -0.676 175.440 176.094 0.036 0.000 1.090 200 V CA -0.330 61.976 62.300 0.011 0.000 0.930 200 V CB 2.060 33.916 31.823 0.055 0.000 1.014 200 V HN 0.745 nan 8.190 nan 0.000 0.425 201 G N 3.789 112.533 108.800 -0.094 0.000 2.417 201 G HA2 0.658 4.607 3.960 -0.018 0.000 0.334 201 G HA3 0.658 4.607 3.960 -0.018 0.000 0.334 201 G C -1.364 173.651 174.900 0.192 0.000 1.150 201 G CA -0.541 44.619 45.100 0.101 0.000 0.923 201 G HN 0.912 nan 8.290 nan 0.000 0.485 202 V N 1.329 121.539 119.914 0.493 0.000 2.876 202 V HA 0.677 4.786 4.120 -0.018 0.000 0.312 202 V C -0.870 175.425 176.094 0.335 0.000 1.085 202 V CA -0.785 61.667 62.300 0.252 0.000 0.945 202 V CB 1.858 33.529 31.823 -0.253 0.000 1.017 202 V HN 0.725 nan 8.190 nan 0.000 0.428 203 L N 2.892 124.189 121.223 0.123 0.000 2.455 203 L HA 1.033 5.362 4.340 -0.018 0.000 0.264 203 L C -0.157 176.709 176.870 -0.007 0.000 0.968 203 L CA 0.917 55.774 54.840 0.027 0.000 0.827 203 L CB 1.780 43.681 42.059 -0.263 0.000 1.317 203 L HN 1.147 nan 8.230 nan 0.000 0.407 204 G N 2.644 111.483 108.800 0.065 0.000 2.355 204 G HA2 -0.023 3.926 3.960 -0.018 0.000 0.619 204 G HA3 -0.023 3.926 3.960 -0.018 0.000 0.619 204 G C -1.734 173.278 174.900 0.185 0.000 1.337 204 G CA -1.001 44.150 45.100 0.085 0.000 0.993 204 G HN 0.674 nan 8.290 nan 0.000 0.599 205 N N 0.809 119.596 118.700 0.145 0.000 2.439 205 N HA 0.493 5.223 4.740 -0.018 0.000 0.249 205 N C 1.527 177.120 175.510 0.137 0.000 1.003 205 N CA 0.519 53.647 53.050 0.131 0.000 0.942 205 N CB 1.532 40.053 38.487 0.057 0.000 1.115 205 N HN 1.256 nan 8.380 nan 0.000 0.505 206 V N 1.114 121.112 119.914 0.139 0.000 0.558 206 V HA -0.368 3.741 4.120 -0.018 0.000 0.092 206 V C 0.228 176.221 176.094 -0.168 0.000 2.022 206 V CA 1.580 63.833 62.300 -0.078 0.000 3.478 206 V CB -1.379 30.262 31.823 -0.303 0.000 0.770 206 V HN 0.587 nan 8.190 nan 0.000 0.801 207 F N 2.086 122.118 119.950 0.137 0.000 2.335 207 F HA 0.666 5.188 4.527 -0.007 0.000 0.365 207 F C 0.916 176.733 175.800 0.029 0.000 1.122 207 F CA 0.554 58.601 58.000 0.078 0.000 1.151 207 F CB 1.016 40.044 39.000 0.046 0.000 1.282 207 F HN 0.303 nan 8.300 nan 0.000 0.513 208 G N 2.084 110.908 108.800 0.039 0.000 2.552 208 G HA2 0.464 4.413 3.960 -0.018 0.000 0.324 208 G HA3 0.464 4.413 3.960 -0.018 0.000 0.324 208 G C -1.518 173.354 174.900 -0.046 0.000 1.217 208 G CA -0.583 44.448 45.100 -0.115 0.000 0.989 208 G HN 0.490 nan 8.290 nan 0.000 0.490 209 E N -0.553 119.633 120.200 -0.024 0.000 2.179 209 E HA 0.586 4.925 4.350 -0.018 0.000 0.275 209 E C -0.362 176.285 176.600 0.079 0.000 0.945 209 E CA -0.820 55.609 56.400 0.049 0.000 0.792 209 E CB 1.674 31.435 29.700 0.102 0.000 1.125 209 E HN 0.572 nan 8.360 nan 0.000 0.397 210 A N 2.686 125.522 122.820 0.026 0.000 2.306 210 A HA 0.521 4.830 4.320 -0.018 0.000 0.330 210 A C -0.018 177.467 177.584 -0.165 0.000 1.146 210 A CA -0.392 51.621 52.037 -0.040 0.000 0.827 210 A CB 1.339 20.303 19.000 -0.059 0.000 1.178 210 A HN 0.704 nan 8.150 nan 0.000 0.490 211 S N 1.276 116.703 115.700 -0.455 0.000 2.694 211 S HA 0.744 5.203 4.470 -0.018 0.000 0.278 211 S C -2.780 171.591 174.600 -0.381 0.000 1.152 211 S CA -1.226 56.543 58.200 -0.718 0.000 1.010 211 S CB 0.546 62.879 63.200 -1.445 0.000 1.104 211 S HN 0.421 nan 8.310 nan 0.000 0.547 212 P HA 0.313 nan 4.420 nan 0.000 0.274 212 P C -1.099 176.081 177.300 -0.199 0.000 1.237 212 P CA -0.596 62.379 63.100 -0.210 0.000 0.793 212 P CB 0.455 32.049 31.700 -0.176 0.000 0.977 213 V N 1.805 121.631 119.914 -0.147 0.000 2.530 213 V HA 0.486 4.595 4.120 -0.018 0.000 0.282 213 V C 1.025 177.056 176.094 -0.105 0.000 1.048 213 V CA 0.224 62.452 62.300 -0.121 0.000 0.997 213 V CB 0.535 32.291 31.823 -0.112 0.000 0.987 213 V HN 0.724 nan 8.190 nan 0.000 0.477 214 G N 3.206 111.951 108.800 -0.092 0.000 2.454 214 G HA2 0.657 4.606 3.960 -0.018 0.000 0.329 214 G HA3 0.657 4.606 3.960 -0.018 0.000 0.329 214 G C -1.059 173.806 174.900 -0.059 0.000 1.177 214 G CA -0.439 44.612 45.100 -0.082 0.000 0.951 214 G HN 0.709 nan 8.290 nan 0.000 0.485 215 E N -0.179 119.985 120.200 -0.060 0.000 2.256 215 E HA 0.582 4.921 4.350 -0.018 0.000 0.267 215 E C -1.169 175.384 176.600 -0.078 0.000 0.892 215 E CA -0.684 55.688 56.400 -0.048 0.000 0.775 215 E CB 2.387 32.065 29.700 -0.036 0.000 1.207 215 E HN 0.236 nan 8.360 nan 0.000 0.420 216 V N 3.896 123.757 119.914 -0.089 0.000 2.513 216 V HA 0.593 4.702 4.120 -0.018 0.000 0.299 216 V C -0.341 175.613 176.094 -0.234 0.000 1.035 216 V CA -0.784 61.400 62.300 -0.194 0.000 0.889 216 V CB 1.564 33.249 31.823 -0.229 0.000 0.988 216 V HN 0.621 nan 8.190 nan 0.000 0.440 217 R N 2.905 123.208 120.500 -0.327 0.000 2.574 217 R HA 0.467 4.796 4.340 -0.018 0.000 0.288 217 R C -1.748 174.339 176.300 -0.356 0.000 1.004 217 R CA -0.650 55.308 56.100 -0.237 0.000 0.895 217 R CB 1.996 32.237 30.300 -0.098 0.000 1.191 217 R HN 0.633 nan 8.270 nan 0.000 0.444 218 Y N 1.145 121.453 120.300 0.014 0.000 2.320 218 Y HA 0.275 4.814 4.550 -0.019 0.000 0.334 218 Y C 1.055 176.961 175.900 0.009 0.000 1.055 218 Y CA -0.423 57.684 58.100 0.012 0.000 1.143 218 Y CB 1.237 39.706 38.460 0.016 0.000 1.193 218 Y HN 0.339 nan 8.280 nan 0.000 0.477 219 E N 1.533 121.809 120.200 0.127 0.000 2.345 219 E HA 0.530 4.869 4.350 -0.018 0.000 0.259 219 E C -0.285 176.366 176.600 0.085 0.000 1.117 219 E CA -0.841 55.606 56.400 0.078 0.000 0.913 219 E CB 0.892 30.619 29.700 0.045 0.000 1.057 219 E HN 0.746 nan 8.360 nan 0.000 0.432 220 A N 2.639 125.492 122.820 0.056 0.000 2.492 220 A HA 0.162 4.471 4.320 -0.018 0.000 0.236 220 A C -1.671 175.937 177.584 0.039 0.000 1.078 220 A CA -0.728 51.335 52.037 0.044 0.000 0.773 220 A CB -0.568 18.450 19.000 0.030 0.000 1.023 220 A HN 0.450 nan 8.150 nan 0.000 0.504 233 R N -1.272 119.291 120.500 0.105 0.000 2.740 233 R HA 0.862 5.191 4.340 -0.018 0.000 0.273 233 R C -0.276 176.076 176.300 0.086 0.000 0.998 233 R CA -0.438 55.719 56.100 0.095 0.000 0.900 233 R CB 1.734 32.062 30.300 0.047 0.000 1.223 233 R HN 1.187 nan 8.270 nan 0.000 0.466 234 A N 1.245 124.086 122.820 0.035 0.000 2.264 234 A HA 0.572 4.881 4.320 -0.018 0.000 0.304 234 A C -0.697 176.814 177.584 -0.122 0.000 1.100 234 A CA -0.687 51.265 52.037 -0.141 0.000 0.839 234 A CB 0.590 19.452 19.000 -0.230 0.000 1.121 234 A HN 0.866 nan 8.150 nan 0.000 0.496 235 E N -0.122 119.973 120.200 -0.176 0.000 2.383 235 E HA 0.574 4.913 4.350 -0.018 0.000 0.275 235 E C -2.000 174.518 176.600 -0.136 0.000 0.918 235 E CA -0.903 55.426 56.400 -0.118 0.000 0.764 235 E CB 1.332 30.980 29.700 -0.086 0.000 1.252 235 E HN 0.208 nan 8.360 nan 0.000 0.449 236 L N 2.207 123.368 121.223 -0.102 0.000 2.313 236 L HA 0.298 4.628 4.340 -0.018 0.000 0.273 236 L C -0.639 176.182 176.870 -0.082 0.000 1.028 236 L CA -0.337 54.444 54.840 -0.098 0.000 0.871 236 L CB 0.696 42.700 42.059 -0.091 0.000 1.242 236 L HN 0.516 nan 8.230 nan 0.000 0.434 237 L N 4.868 126.043 121.223 -0.079 0.000 2.433 237 L HA 0.336 4.665 4.340 -0.018 0.000 0.275 237 L C -0.215 176.615 176.870 -0.067 0.000 1.128 237 L CA 0.346 55.147 54.840 -0.065 0.000 0.875 237 L CB 0.035 42.061 42.059 -0.056 0.000 1.171 237 L HN 0.461 nan 8.230 nan 0.000 0.463 238 I N 5.252 125.783 120.570 -0.066 0.000 2.468 238 I HA 0.346 4.505 4.170 -0.018 0.000 0.285 238 I C -1.633 174.446 176.117 -0.063 0.000 1.039 238 I CA -1.648 59.608 61.300 -0.073 0.000 1.074 238 I CB 1.953 39.902 38.000 -0.085 0.000 1.228 238 I HN 0.524 nan 8.210 nan 0.000 0.436 239 P HA 0.371 nan 4.420 nan 0.000 0.275 239 P C -0.547 176.716 177.300 -0.061 0.000 1.266 239 P CA -0.473 62.586 63.100 -0.069 0.000 0.793 239 P CB 0.854 32.516 31.700 -0.064 0.000 1.074 240 A N 1.654 124.436 122.820 -0.063 0.000 2.401 240 A HA 0.376 4.685 4.320 -0.018 0.000 0.259 240 A C -1.840 175.718 177.584 -0.044 0.000 1.103 240 A CA -1.320 50.685 52.037 -0.052 0.000 0.789 240 A CB -0.660 18.308 19.000 -0.053 0.000 1.035 240 A HN 0.434 nan 8.150 nan 0.000 0.491 241 P HA 0.177 nan 4.420 nan 0.000 0.238 241 P C -0.828 176.456 177.300 -0.026 0.000 1.729 241 P CA 0.666 63.749 63.100 -0.028 0.000 1.055 241 P CB -0.280 31.407 31.700 -0.022 0.000 1.980 242 L N 1.035 122.238 121.223 -0.034 0.000 2.301 242 L HA 0.443 4.773 4.340 -0.018 0.000 0.264 242 L C 0.515 177.363 176.870 -0.038 0.000 1.016 242 L CA -1.098 53.721 54.840 -0.036 0.000 0.821 242 L CB 1.713 43.742 42.059 -0.049 0.000 1.346 242 L HN -0.014 nan 8.230 nan 0.000 0.429 243 D N 2.257 122.635 120.400 -0.037 0.000 2.345 243 D HA 0.091 4.720 4.640 -0.018 0.000 0.247 243 D C -1.531 174.742 176.300 -0.045 0.000 1.108 243 D CA -1.116 52.862 54.000 -0.036 0.000 0.894 243 D CB 1.365 42.146 40.800 -0.032 0.000 1.203 243 D HN 0.310 nan 8.370 nan 0.000 0.430 244 P HA -0.194 nan 4.420 nan 0.000 0.216 244 P C 1.361 178.629 177.300 -0.053 0.000 1.150 244 P CA 1.249 64.321 63.100 -0.047 0.000 0.843 244 P CB 0.228 31.905 31.700 -0.039 0.000 0.787 245 G N -0.150 108.621 108.800 -0.049 0.000 2.433 245 G HA2 -0.229 3.720 3.960 -0.018 0.000 0.216 245 G HA3 -0.229 3.720 3.960 -0.018 0.000 0.216 245 G C 1.558 176.416 174.900 -0.070 0.000 1.186 245 G CA 1.770 46.838 45.100 -0.053 0.000 0.779 245 G HN 0.216 nan 8.290 nan 0.000 0.543 246 T N 0.586 115.096 114.554 -0.073 0.000 2.665 246 T HA -0.242 4.097 4.350 -0.018 0.000 0.268 246 T C 2.279 176.901 174.700 -0.129 0.000 1.035 246 T CA 1.739 63.782 62.100 -0.096 0.000 1.151 246 T CB -0.357 68.463 68.868 -0.080 0.000 0.862 246 T HN 0.496 nan 8.240 nan 0.000 0.438 247 Q N 0.787 120.520 119.800 -0.112 0.000 2.181 247 Q HA -0.189 4.141 4.340 -0.018 0.000 0.205 247 Q C 2.117 178.037 176.000 -0.133 0.000 0.980 247 Q CA 1.461 57.188 55.803 -0.127 0.000 0.862 247 Q CB -0.079 28.600 28.738 -0.098 0.000 0.905 247 Q HN 0.606 nan 8.270 nan 0.000 0.429 248 E N -0.527 119.609 120.200 -0.107 0.000 2.107 248 E HA -0.108 4.232 4.350 -0.018 0.000 0.191 248 E C 1.946 178.480 176.600 -0.110 0.000 0.982 248 E CA 1.506 57.850 56.400 -0.093 0.000 0.809 248 E CB 0.076 29.735 29.700 -0.068 0.000 0.756 248 E HN 0.425 nan 8.360 nan 0.000 0.459 249 T N 1.169 115.644 114.554 -0.131 0.000 2.821 249 T HA -0.093 4.246 4.350 -0.018 0.000 0.267 249 T C 2.195 176.747 174.700 -0.246 0.000 1.046 249 T CA 0.760 62.770 62.100 -0.151 0.000 1.139 249 T CB -0.182 68.598 68.868 -0.146 0.000 0.871 249 T HN -0.035 nan 8.240 nan 0.000 0.454 250 V N 1.746 121.449 119.914 -0.352 0.000 2.332 250 V HA -0.254 3.855 4.120 -0.018 0.000 0.248 250 V C 2.607 178.478 176.094 -0.372 0.000 1.055 250 V CA 1.777 63.695 62.300 -0.637 0.000 1.038 250 V CB -0.680 30.813 31.823 -0.550 0.000 0.651 250 V HN 0.527 nan 8.190 nan 0.000 0.450 251 Q N -0.578 119.108 119.800 -0.189 0.000 2.119 251 Q HA -0.200 4.130 4.340 -0.018 0.000 0.201 251 Q C 2.275 178.256 176.000 -0.031 0.000 0.972 251 Q CA 1.610 57.364 55.803 -0.082 0.000 0.847 251 Q CB -0.147 28.541 28.738 -0.082 0.000 0.903 251 Q HN 0.703 nan 8.270 nan 0.000 0.433 252 E N 0.616 120.788 120.200 -0.047 0.000 2.047 252 E HA -0.159 4.181 4.350 -0.018 0.000 0.191 252 E C 2.045 178.665 176.600 0.035 0.000 0.987 252 E CA 0.824 57.221 56.400 -0.006 0.000 0.799 252 E CB -0.062 29.626 29.700 -0.020 0.000 0.752 252 E HN 0.292 nan 8.360 nan 0.000 0.449 253 L N 0.732 121.973 121.223 0.031 0.000 2.017 253 L HA -0.216 4.113 4.340 -0.018 0.000 0.208 253 L C 2.650 179.667 176.870 0.245 0.000 1.073 253 L CA 1.126 56.052 54.840 0.142 0.000 0.745 253 L CB -0.568 41.603 42.059 0.186 0.000 0.894 253 L HN 0.157 nan 8.230 nan 0.000 0.432 254 A N -0.139 122.873 122.820 0.321 0.000 1.883 254 A HA -0.218 4.092 4.320 -0.018 0.000 0.217 254 A C 2.153 179.847 177.584 0.183 0.000 1.186 254 A CA 1.649 53.865 52.037 0.299 0.000 0.624 254 A CB -0.695 18.484 19.000 0.299 0.000 0.822 254 A HN 0.263 nan 8.150 nan 0.000 0.444 255 L N -0.150 121.138 121.223 0.109 0.000 2.046 255 L HA -0.136 4.193 4.340 -0.018 0.000 0.208 255 L C 2.392 179.333 176.870 0.119 0.000 1.077 255 L CA 2.245 57.128 54.840 0.071 0.000 0.747 255 L CB -0.776 41.308 42.059 0.042 0.000 0.896 255 L HN 0.499 nan 8.230 nan 0.000 0.432 256 K N -0.780 119.685 120.400 0.108 0.000 2.002 256 K HA -0.167 4.142 4.320 -0.018 0.000 0.209 256 K C 2.064 178.717 176.600 0.088 0.000 1.048 256 K CA 1.380 57.722 56.287 0.092 0.000 0.930 256 K CB -0.094 32.453 32.500 0.079 0.000 0.714 256 K HN 0.271 nan 8.250 nan 0.000 0.438 257 A N 0.363 123.244 122.820 0.101 0.000 1.908 257 A HA -0.220 4.089 4.320 -0.018 0.000 0.218 257 A C 2.072 179.697 177.584 0.068 0.000 1.181 257 A CA 1.536 53.611 52.037 0.063 0.000 0.627 257 A CB -1.000 18.026 19.000 0.043 0.000 0.818 257 A HN 0.570 nan 8.150 nan 0.000 0.445 258 Y N 0.469 120.757 120.300 -0.020 0.000 2.128 258 Y HA -0.274 4.275 4.550 -0.001 0.000 0.284 258 Y C 2.508 178.356 175.900 -0.086 0.000 1.154 258 Y CA 2.514 60.593 58.100 -0.036 0.000 1.149 258 Y CB -0.079 38.380 38.460 -0.001 0.000 0.976 258 Y HN 0.354 nan 8.280 nan 0.000 0.505 259 K N -0.607 119.863 120.400 0.116 0.000 2.057 259 K HA -0.128 4.181 4.320 -0.018 0.000 0.206 259 K C 1.820 178.356 176.600 -0.108 0.000 1.050 259 K CA 1.615 57.849 56.287 -0.088 0.000 0.935 259 K CB -0.283 32.136 32.500 -0.135 0.000 0.715 259 K HN 0.249 nan 8.250 nan 0.000 0.439 260 V N 1.590 121.476 119.914 -0.047 0.000 2.343 260 V HA -0.225 3.884 4.120 -0.018 0.000 0.247 260 V C 2.251 178.303 176.094 -0.069 0.000 1.051 260 V CA 1.157 63.431 62.300 -0.045 0.000 1.036 260 V CB -0.386 31.428 31.823 -0.015 0.000 0.654 260 V HN 0.302 nan 8.190 nan 0.000 0.451 261 L N 0.551 121.720 121.223 -0.091 0.000 2.376 261 L HA 0.196 4.526 4.340 -0.018 0.000 0.219 261 L C 1.934 178.712 176.870 -0.153 0.000 1.133 261 L CA 1.637 56.406 54.840 -0.119 0.000 0.816 261 L CB -1.527 40.445 42.059 -0.145 0.000 0.933 261 L HN 0.604 nan 8.230 nan 0.000 0.449 262 G N -0.630 108.061 108.800 -0.182 0.000 2.147 262 G HA2 -0.249 3.700 3.960 -0.018 0.000 0.244 262 G HA3 -0.249 3.700 3.960 -0.018 0.000 0.244 262 G C 0.423 175.169 174.900 -0.257 0.000 1.005 262 G CA 0.264 45.251 45.100 -0.189 0.000 0.713 262 G HN 0.165 nan 8.290 nan 0.000 0.515 263 V N -0.602 119.039 119.914 -0.455 0.000 2.901 263 V HA 0.204 4.313 4.120 -0.018 0.000 0.307 263 V C 1.678 177.510 176.094 -0.437 0.000 1.084 263 V CA 1.246 63.179 62.300 -0.611 0.000 1.184 263 V CB 1.163 32.228 31.823 -1.263 0.000 0.941 263 V HN 0.501 nan 8.190 nan 0.000 0.493 264 R N 1.908 122.276 120.500 -0.220 0.000 2.215 264 R HA 0.205 4.534 4.340 -0.018 0.000 0.190 264 R C 2.064 178.385 176.300 0.037 0.000 0.968 264 R CA 0.736 56.800 56.100 -0.060 0.000 1.122 264 R CB 0.041 30.284 30.300 -0.095 0.000 1.151 264 R HN 0.868 nan 8.270 nan 0.000 0.582 265 G N 1.321 110.128 108.800 0.013 0.000 2.557 265 G HA2 0.090 4.039 3.960 -0.018 0.000 0.213 265 G HA3 0.090 4.039 3.960 -0.018 0.000 0.213 265 G C 0.648 175.637 174.900 0.149 0.000 1.221 265 G CA 0.630 45.751 45.100 0.035 0.000 0.832 265 G HN 0.177 nan 8.290 nan 0.000 0.556 266 M N -2.373 117.326 119.600 0.164 0.000 2.924 266 M HA 0.774 5.243 4.480 -0.018 0.000 0.271 266 M C -1.596 174.838 176.300 0.223 0.000 1.280 266 M CA -1.094 54.340 55.300 0.223 0.000 0.813 266 M CB 2.272 34.875 32.600 0.006 0.000 1.658 266 M HN 0.654 nan 8.290 nan 0.000 0.467 267 A N 0.856 123.824 122.820 0.245 0.000 2.585 267 A HA 0.659 4.968 4.320 -0.018 0.000 0.299 267 A C -1.873 175.859 177.584 0.247 0.000 1.047 267 A CA -0.724 51.429 52.037 0.194 0.000 0.723 267 A CB 1.615 20.800 19.000 0.309 0.000 1.275 267 A HN 0.896 nan 8.150 nan 0.000 0.408 268 R N 1.898 122.470 120.500 0.121 0.000 2.255 268 R HA 0.624 4.953 4.340 -0.018 0.000 0.326 268 R C -1.397 174.939 176.300 0.061 0.000 0.986 268 R CA -0.309 55.894 56.100 0.172 0.000 0.847 268 R CB 1.070 31.430 30.300 0.100 0.000 1.111 268 R HN 0.545 nan 8.270 nan 0.000 0.452 269 V N 4.811 124.765 119.914 0.067 0.000 2.370 269 V HA 0.223 4.332 4.120 -0.018 0.000 0.283 269 V C -0.437 175.575 176.094 -0.137 0.000 1.023 269 V CA -0.808 61.453 62.300 -0.064 0.000 0.857 269 V CB 1.436 33.262 31.823 0.005 0.000 0.985 269 V HN 0.751 nan 8.190 nan 0.000 0.443 270 D N 3.986 124.202 120.400 -0.306 0.000 2.175 270 D HA 0.637 5.267 4.640 -0.018 0.000 0.248 270 D C -0.578 175.381 176.300 -0.569 0.000 1.047 270 D CA 0.102 53.914 54.000 -0.314 0.000 0.883 270 D CB 1.792 42.393 40.800 -0.331 0.000 1.180 270 D HN 0.288 nan 8.370 nan 0.000 0.438 271 F N 0.361 120.153 119.950 -0.263 0.000 2.611 271 F HA 0.532 5.052 4.527 -0.012 0.000 0.324 271 F C -0.402 175.256 175.800 -0.238 0.000 1.061 271 F CA -0.958 56.907 58.000 -0.225 0.000 0.954 271 F CB 1.372 40.328 39.000 -0.072 0.000 1.301 271 F HN 0.090 nan 8.300 nan 0.000 0.482 272 F N 1.774 121.912 119.950 0.313 0.000 2.546 272 F HA 0.664 5.181 4.527 -0.017 0.000 0.320 272 F C -0.942 175.028 175.800 0.284 0.000 1.076 272 F CA -1.161 56.974 58.000 0.226 0.000 0.928 272 F CB 1.892 40.983 39.000 0.152 0.000 1.189 272 F HN 0.080 nan 8.300 nan 0.000 0.465 273 L N 2.984 124.454 121.223 0.412 0.000 2.404 273 L HA 0.885 5.214 4.340 -0.018 0.000 0.272 273 L C -1.231 175.769 176.870 0.217 0.000 0.980 273 L CA -0.493 54.506 54.840 0.266 0.000 0.836 273 L CB 1.065 43.216 42.059 0.153 0.000 1.238 273 L HN 0.654 nan 8.230 nan 0.000 0.408 274 A N 3.306 126.270 122.820 0.241 0.000 2.459 274 A HA 0.698 5.008 4.320 -0.018 0.000 0.296 274 A C -0.025 177.654 177.584 0.157 0.000 1.039 274 A CA -0.317 51.821 52.037 0.169 0.000 0.698 274 A CB 1.073 20.155 19.000 0.136 0.000 1.261 274 A HN 0.684 nan 8.150 nan 0.000 0.405 275 E N 0.725 120.982 120.200 0.095 0.000 2.722 275 E HA -0.268 4.071 4.350 -0.018 0.000 0.265 275 E C 1.093 177.729 176.600 0.060 0.000 1.081 275 E CA 2.086 58.530 56.400 0.073 0.000 0.781 275 E CB -1.538 28.213 29.700 0.085 0.000 1.372 275 E HN 2.422 nan 8.360 nan 0.000 0.423 276 G N -0.399 108.433 108.800 0.054 0.000 2.184 276 G HA2 -0.324 3.625 3.960 -0.018 0.000 0.264 276 G HA3 -0.324 3.625 3.960 -0.018 0.000 0.264 276 G C 0.012 174.916 174.900 0.007 0.000 0.975 276 G CA 0.768 45.883 45.100 0.026 0.000 0.642 276 G HN 0.257 nan 8.290 nan 0.000 0.536 277 E N -0.015 120.201 120.200 0.027 0.000 2.191 277 E HA 0.595 4.934 4.350 -0.018 0.000 0.278 277 E C 0.302 176.835 176.600 -0.111 0.000 0.972 277 E CA -0.628 55.726 56.400 -0.077 0.000 0.804 277 E CB 1.777 31.413 29.700 -0.108 0.000 1.110 277 E HN 0.330 nan 8.360 nan 0.000 0.394 278 L N 2.832 123.928 121.223 -0.212 0.000 2.334 278 L HA 0.362 4.691 4.340 -0.018 0.000 0.277 278 L C -0.759 175.968 176.870 -0.238 0.000 1.075 278 L CA -0.606 54.174 54.840 -0.099 0.000 0.804 278 L CB 0.441 42.433 42.059 -0.111 0.000 1.174 278 L HN 0.443 nan 8.230 nan 0.000 0.438 279 Y N 2.830 123.304 120.300 0.289 0.000 2.373 279 Y HA 0.364 4.902 4.550 -0.021 0.000 0.336 279 Y C -0.281 175.748 175.900 0.214 0.000 0.979 279 Y CA -0.600 57.651 58.100 0.251 0.000 1.080 279 Y CB 1.913 40.525 38.460 0.254 0.000 1.190 279 Y HN 0.370 nan 8.280 nan 0.000 0.446 280 L N 3.653 124.971 121.223 0.159 0.000 2.315 280 L HA 0.220 4.549 4.340 -0.018 0.000 0.283 280 L C 0.668 177.336 176.870 -0.337 0.000 1.089 280 L CA 0.047 54.637 54.840 -0.417 0.000 0.833 280 L CB 0.553 42.372 42.059 -0.399 0.000 1.170 280 L HN 0.810 nan 8.230 nan 0.000 0.442 281 N N 3.620 122.006 118.700 -0.522 0.000 2.132 281 N HA -0.057 4.673 4.740 -0.018 0.000 0.187 281 N C -0.486 174.796 175.510 -0.379 0.000 1.038 281 N CA 1.386 54.153 53.050 -0.472 0.000 0.846 281 N CB 0.406 38.373 38.487 -0.867 0.000 1.012 281 N HN 0.791 nan 8.380 nan 0.000 0.429 282 E N -1.446 118.507 120.200 -0.413 0.000 2.392 282 E HA 0.305 4.644 4.350 -0.018 0.000 0.281 282 E C -1.748 174.693 176.600 -0.265 0.000 1.088 282 E CA -0.770 55.450 56.400 -0.300 0.000 0.850 282 E CB 0.495 30.053 29.700 -0.237 0.000 1.267 282 E HN -0.052 nan 8.360 nan 0.000 0.438 283 L N 1.998 123.106 121.223 -0.193 0.000 2.282 283 L HA 0.419 4.748 4.340 -0.018 0.000 0.288 283 L C -0.429 176.379 176.870 -0.102 0.000 1.033 283 L CA -0.541 54.223 54.840 -0.127 0.000 0.807 283 L CB 1.214 43.215 42.059 -0.097 0.000 1.209 283 L HN 0.450 nan 8.230 nan 0.000 0.423 284 N N 1.232 119.887 118.700 -0.074 0.000 2.501 284 N HA 0.155 4.884 4.740 -0.018 0.000 0.245 284 N C 0.851 176.337 175.510 -0.041 0.000 0.974 284 N CA -0.022 52.986 53.050 -0.069 0.000 0.941 284 N CB 1.789 40.225 38.487 -0.085 0.000 1.122 284 N HN 0.716 nan 8.380 nan 0.000 0.507 285 T N -1.094 113.442 114.554 -0.031 0.000 3.118 285 T HA 0.149 4.488 4.350 -0.018 0.000 0.260 285 T C 0.839 175.563 174.700 0.041 0.000 1.139 285 T CA 0.697 62.792 62.100 -0.008 0.000 1.085 285 T CB -0.091 68.767 68.868 -0.017 0.000 0.934 285 T HN 0.438 nan 8.240 nan 0.000 0.518 286 I N 2.741 123.348 120.570 0.062 0.000 2.796 286 I HA 0.310 4.470 4.170 -0.018 0.000 0.277 286 I C -2.629 173.566 176.117 0.130 0.000 1.331 286 I CA -2.235 59.171 61.300 0.178 0.000 0.983 286 I CB 1.885 40.053 38.000 0.281 0.000 1.410 286 I HN 0.014 nan 8.210 nan 0.000 0.561 287 P HA 0.130 nan 4.420 nan 0.000 0.274 287 P C 0.392 177.684 177.300 -0.014 0.000 1.256 287 P CA -0.013 63.027 63.100 -0.100 0.000 0.795 287 P CB 0.779 32.350 31.700 -0.213 0.000 1.038 288 G N 0.003 108.761 108.800 -0.070 0.000 2.340 288 G HA2 0.086 4.035 3.960 -0.018 0.000 0.245 288 G HA3 0.086 4.035 3.960 -0.018 0.000 0.245 288 G C -0.475 174.414 174.900 -0.018 0.000 1.294 288 G CA -0.238 44.876 45.100 0.024 0.000 0.896 288 G HN 0.371 nan 8.290 nan 0.000 0.522 289 F N 1.261 121.304 119.950 0.155 0.000 2.772 289 F HA 0.243 4.757 4.527 -0.021 0.000 0.302 289 F C 1.487 177.379 175.800 0.153 0.000 1.136 289 F CA -0.365 57.756 58.000 0.201 0.000 1.322 289 F CB 0.502 39.650 39.000 0.247 0.000 0.967 289 F HN 0.277 nan 8.300 nan 0.000 0.513 290 T N 3.512 118.156 114.554 0.149 0.000 2.918 290 T HA 0.062 4.401 4.350 -0.018 0.000 0.302 290 T C -1.239 173.378 174.700 -0.138 0.000 1.045 290 T CA -0.926 61.219 62.100 0.074 0.000 1.114 290 T CB 1.052 69.941 68.868 0.035 0.000 0.965 290 T HN 0.037 nan 8.240 nan 0.000 0.540 291 P HA -0.067 nan 4.420 nan 0.000 0.223 291 P C 1.041 178.143 177.300 -0.331 0.000 1.144 291 P CA 1.047 63.779 63.100 -0.614 0.000 0.783 291 P CB 0.213 31.717 31.700 -0.326 0.000 0.771 292 T N -1.398 113.058 114.554 -0.163 0.000 3.069 292 T HA 0.160 4.499 4.350 -0.018 0.000 0.252 292 T C 0.757 175.400 174.700 -0.096 0.000 1.053 292 T CA -0.025 62.011 62.100 -0.107 0.000 0.964 292 T CB -0.262 68.575 68.868 -0.052 0.000 1.005 292 T HN 0.026 nan 8.240 nan 0.000 0.532 293 S N 1.350 116.986 115.700 -0.108 0.000 2.600 293 S HA 0.211 4.670 4.470 -0.018 0.000 0.265 293 S C 1.251 175.796 174.600 -0.091 0.000 1.325 293 S CA -0.492 57.658 58.200 -0.082 0.000 1.002 293 S CB 0.782 63.938 63.200 -0.073 0.000 0.921 293 S HN 0.306 nan 8.310 nan 0.000 0.554 294 M N 1.573 121.134 119.600 -0.064 0.000 2.086 294 M HA -0.097 4.373 4.480 -0.018 0.000 0.261 294 M C 1.653 177.928 176.300 -0.043 0.000 1.067 294 M CA 1.738 57.003 55.300 -0.059 0.000 1.116 294 M CB -0.854 31.718 32.600 -0.046 0.000 1.348 294 M HN 0.812 nan 8.290 nan 0.000 0.407 295 Y N 1.425 121.642 120.300 -0.139 0.000 2.070 295 Y HA -0.154 4.387 4.550 -0.016 0.000 0.280 295 Y C -0.854 175.031 175.900 -0.026 0.000 1.148 295 Y CA 2.598 60.641 58.100 -0.095 0.000 1.125 295 Y CB -1.650 36.689 38.460 -0.201 0.000 0.975 295 Y HN 0.261 nan 8.280 nan 0.000 0.492 296 P HA -0.173 nan 4.420 nan 0.000 0.217 296 P C 1.054 178.298 177.300 -0.094 0.000 1.150 296 P CA 1.886 64.939 63.100 -0.077 0.000 0.832 296 P CB -0.161 31.404 31.700 -0.224 0.000 0.787 297 R N -0.946 119.475 120.500 -0.131 0.000 2.081 297 R HA -0.086 4.244 4.340 -0.018 0.000 0.235 297 R C 2.434 178.659 176.300 -0.125 0.000 1.131 297 R CA 0.912 56.943 56.100 -0.115 0.000 0.960 297 R CB -1.004 29.229 30.300 -0.111 0.000 0.856 297 R HN 0.128 nan 8.270 nan 0.000 0.436 298 L N -0.281 120.835 121.223 -0.179 0.000 2.013 298 L HA -0.177 4.153 4.340 -0.018 0.000 0.212 298 L C 1.997 178.656 176.870 -0.352 0.000 1.073 298 L CA 1.758 56.430 54.840 -0.280 0.000 0.753 298 L CB -0.696 41.146 42.059 -0.362 0.000 0.890 298 L HN 0.063 nan 8.230 nan 0.000 0.432 299 F N -0.442 119.358 119.950 -0.251 0.000 2.456 299 F HA -0.091 4.423 4.527 -0.021 0.000 0.298 299 F C 2.408 178.147 175.800 -0.101 0.000 1.104 299 F CA 0.669 58.556 58.000 -0.188 0.000 1.435 299 F CB -0.234 38.625 39.000 -0.235 0.000 1.078 299 F HN 0.189 nan 8.300 nan 0.000 0.546 300 E N 0.161 120.393 120.200 0.054 0.000 2.031 300 E HA -0.222 4.117 4.350 -0.018 0.000 0.193 300 E C 2.374 178.971 176.600 -0.004 0.000 0.994 300 E CA 1.151 57.570 56.400 0.032 0.000 0.800 300 E CB -0.277 29.419 29.700 -0.007 0.000 0.752 300 E HN 0.300 nan 8.360 nan 0.000 0.447 301 A N 0.377 123.165 122.820 -0.053 0.000 2.131 301 A HA -0.092 4.217 4.320 -0.018 0.000 0.220 301 A C 2.025 179.567 177.584 -0.070 0.000 1.158 301 A CA 1.459 53.455 52.037 -0.069 0.000 0.665 301 A CB -0.507 18.432 19.000 -0.101 0.000 0.795 301 A HN 0.338 nan 8.150 nan 0.000 0.460 302 G N -2.222 106.538 108.800 -0.066 0.000 3.284 302 G HA2 0.397 4.346 3.960 -0.018 0.000 0.236 302 G HA3 0.397 4.346 3.960 -0.018 0.000 0.236 302 G C 1.051 175.967 174.900 0.027 0.000 1.158 302 G CA 0.387 45.460 45.100 -0.045 0.000 0.774 302 G HN 1.525 nan 8.290 nan 0.000 0.545 303 G N -1.048 107.768 108.800 0.027 0.000 2.143 303 G HA2 -0.236 3.713 3.960 -0.018 0.000 0.249 303 G HA3 -0.236 3.713 3.960 -0.018 0.000 0.249 303 G C 0.104 175.042 174.900 0.062 0.000 0.981 303 G CA 0.200 45.322 45.100 0.037 0.000 0.665 303 G HN 0.810 nan 8.290 nan 0.000 0.528 304 V N 1.346 121.321 119.914 0.102 0.000 2.294 304 V HA 0.733 4.842 4.120 -0.018 0.000 0.272 304 V C 0.934 177.093 176.094 0.109 0.000 1.027 304 V CA -0.555 61.810 62.300 0.108 0.000 0.823 304 V CB 0.882 32.792 31.823 0.145 0.000 1.030 304 V HN 1.090 nan 8.190 nan 0.000 0.457 305 A N 3.603 126.472 122.820 0.082 0.000 2.531 305 A HA 0.178 4.487 4.320 -0.018 0.000 0.236 305 A C 0.947 178.621 177.584 0.149 0.000 1.062 305 A CA 0.080 52.173 52.037 0.093 0.000 0.760 305 A CB -0.100 18.936 19.000 0.059 0.000 0.995 305 A HN 0.831 nan 8.150 nan 0.000 0.501 306 Y N 3.495 123.799 120.300 0.006 0.000 2.132 306 Y HA -0.158 4.380 4.550 -0.019 0.000 0.280 306 Y C -0.868 175.076 175.900 0.073 0.000 1.193 306 Y CA 2.691 60.809 58.100 0.030 0.000 1.157 306 Y CB -1.492 36.917 38.460 -0.084 0.000 0.966 306 Y HN 0.528 nan 8.280 nan 0.000 0.511 307 P HA -0.108 nan 4.420 nan 0.000 0.219 307 P C 1.685 178.954 177.300 -0.051 0.000 1.150 307 P CA 1.669 64.710 63.100 -0.099 0.000 0.814 307 P CB 0.068 31.744 31.700 -0.039 0.000 0.787 308 E N -0.453 119.746 120.200 -0.002 0.000 2.072 308 E HA -0.115 4.224 4.350 -0.018 0.000 0.190 308 E C 1.841 178.456 176.600 0.025 0.000 0.982 308 E CA 0.664 57.068 56.400 0.007 0.000 0.803 308 E CB -0.889 28.822 29.700 0.018 0.000 0.755 308 E HN 0.070 nan 8.360 nan 0.000 0.453 309 L N 1.052 122.308 121.223 0.054 0.000 1.990 309 L HA -0.213 4.116 4.340 -0.018 0.000 0.213 309 L C 2.343 179.272 176.870 0.099 0.000 1.072 309 L CA 1.647 56.534 54.840 0.079 0.000 0.755 309 L CB -0.760 41.432 42.059 0.221 0.000 0.889 309 L HN 0.121 nan 8.230 nan 0.000 0.432 310 L N -0.852 120.420 121.223 0.081 0.000 2.017 310 L HA -0.208 4.121 4.340 -0.018 0.000 0.208 310 L C 2.821 179.778 176.870 0.146 0.000 1.073 310 L CA 1.440 56.328 54.840 0.079 0.000 0.745 310 L CB -0.831 41.241 42.059 0.020 0.000 0.894 310 L HN 0.349 nan 8.230 nan 0.000 0.432 311 R N 1.139 121.727 120.500 0.146 0.000 2.083 311 R HA -0.181 4.148 4.340 -0.018 0.000 0.237 311 R C 2.316 178.721 176.300 0.175 0.000 1.137 311 R CA 1.802 58.049 56.100 0.245 0.000 0.951 311 R CB -0.334 29.997 30.300 0.052 0.000 0.851 311 R HN 0.337 nan 8.270 nan 0.000 0.434 312 R N 0.018 120.561 120.500 0.070 0.000 2.075 312 R HA -0.022 4.307 4.340 -0.018 0.000 0.232 312 R C 2.570 178.860 176.300 -0.017 0.000 1.126 312 R CA 1.358 57.471 56.100 0.022 0.000 0.963 312 R CB -0.333 29.959 30.300 -0.014 0.000 0.858 312 R HN 0.219 nan 8.270 nan 0.000 0.435 313 L N 0.137 121.337 121.223 -0.039 0.000 2.017 313 L HA -0.201 4.128 4.340 -0.018 0.000 0.208 313 L C 2.362 179.104 176.870 -0.214 0.000 1.073 313 L CA 1.168 55.923 54.840 -0.141 0.000 0.745 313 L CB -0.442 41.479 42.059 -0.231 0.000 0.894 313 L HN 0.050 nan 8.230 nan 0.000 0.432 314 V N -0.323 119.477 119.914 -0.191 0.000 2.407 314 V HA -0.282 3.827 4.120 -0.018 0.000 0.248 314 V C 2.251 178.221 176.094 -0.206 0.000 1.055 314 V CA 1.821 63.965 62.300 -0.259 0.000 1.049 314 V CB -0.467 31.126 31.823 -0.384 0.000 0.662 314 V HN 0.462 nan 8.190 nan 0.000 0.455 315 E N -0.431 119.707 120.200 -0.104 0.000 2.285 315 E HA -0.039 4.300 4.350 -0.018 0.000 0.194 315 E C 2.151 178.709 176.600 -0.069 0.000 0.997 315 E CA 0.481 56.840 56.400 -0.067 0.000 0.845 315 E CB -0.021 29.686 29.700 0.011 0.000 0.782 315 E HN 0.509 nan 8.360 nan 0.000 0.491 316 L N 0.330 121.507 121.223 -0.077 0.000 2.217 316 L HA -0.077 4.252 4.340 -0.018 0.000 0.211 316 L C 2.408 179.214 176.870 -0.107 0.000 1.107 316 L CA 0.516 55.315 54.840 -0.069 0.000 0.783 316 L CB -0.213 41.814 42.059 -0.054 0.000 0.919 316 L HN 0.145 nan 8.230 nan 0.000 0.442 317 A N 0.035 122.765 122.820 -0.149 0.000 2.019 317 A HA -0.125 4.184 4.320 -0.018 0.000 0.219 317 A C 2.093 179.580 177.584 -0.162 0.000 1.164 317 A CA 1.228 53.150 52.037 -0.192 0.000 0.644 317 A CB -0.459 18.421 19.000 -0.201 0.000 0.805 317 A HN 0.417 nan 8.150 nan 0.000 0.449 318 L N -1.291 119.861 121.223 -0.119 0.000 2.492 318 L HA 0.066 4.395 4.340 -0.018 0.000 0.223 318 L C 0.774 177.601 176.870 -0.072 0.000 1.132 318 L CA 0.327 55.113 54.840 -0.089 0.000 0.850 318 L CB -0.773 41.243 42.059 -0.072 0.000 0.966 318 L HN 0.325 nan 8.230 nan 0.000 0.454 319 T N 0.000 114.512 114.554 -0.070 0.000 3.816 319 T HA 0.000 4.339 4.350 -0.018 0.000 0.228 319 T CA 0.000 62.072 62.100 -0.046 0.000 1.349 319 T CB 0.000 68.839 68.868 -0.048 0.000 0.612 319 T HN 0.000 nan 8.240 nan 0.000 0.658