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 3ief_1_B DATA FIRST_RESID 2 DATA SEQUENCE KFQARVLTLY PEMFPGFLGC SLAGQALKQG IWSLETVQIR DFALXXXXSV DATA SEQUENCE DDTPAGGGAG MVMRADVLAA ALDSCPNDSP RLLMSPRGRL LNQAYARSLA DATA SEQUENCE RSSGVTLVCG RFEGVDERII EARELEEVSI GDYILSGGET AALVLLDAIV DATA SEQUENCE RLLPGXXXXX XXXKCESFEN GLLEHPQYTR PAVFEGRGIP PVLTSGHHKA DATA SEQUENCE IANWRQQQAE SLTRQRRPDL YALYNKN 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.725 176.600 0.208 0.000 0.988 2 K CA 0.000 56.364 56.287 0.128 0.000 0.838 2 K CB 0.000 32.539 32.500 0.064 0.000 1.064 3 F N 1.705 121.729 119.950 0.123 0.000 2.499 3 F HA 0.468 4.993 4.527 -0.002 0.000 0.333 3 F C -0.574 175.317 175.800 0.152 0.000 1.138 3 F CA -0.059 58.015 58.000 0.124 0.000 0.945 3 F CB 1.389 40.466 39.000 0.128 0.000 1.181 3 F HN 0.567 nan 8.300 nan 0.000 0.435 4 Q N 4.584 124.150 119.800 -0.389 0.000 2.377 4 Q HA 0.725 5.063 4.340 -0.003 0.000 0.249 4 Q C -0.644 175.193 176.000 -0.271 0.000 1.005 4 Q CA -0.279 55.391 55.803 -0.221 0.000 0.912 4 Q CB 0.842 29.471 28.738 -0.182 0.000 1.223 4 Q HN 1.030 nan 8.270 nan 0.000 0.459 5 A N 3.094 125.935 122.820 0.035 0.000 2.289 5 A HA 0.709 5.027 4.320 -0.003 0.000 0.298 5 A C 0.038 177.625 177.584 0.005 0.000 1.208 5 A CA -0.586 51.507 52.037 0.094 0.000 0.845 5 A CB 0.623 19.845 19.000 0.370 0.000 1.125 5 A HN 0.796 nan 8.150 nan 0.000 0.517 6 R N 2.608 123.075 120.500 -0.054 0.000 2.437 6 R HA 0.593 4.931 4.340 -0.003 0.000 0.310 6 R C -1.865 174.360 176.300 -0.125 0.000 0.955 6 R CA -0.315 55.732 56.100 -0.088 0.000 0.851 6 R CB 1.495 31.742 30.300 -0.088 0.000 1.161 6 R HN 0.469 nan 8.270 nan 0.000 0.446 7 V N 6.295 126.087 119.914 -0.204 0.000 2.407 7 V HA 0.321 4.439 4.120 -0.003 0.000 0.291 7 V C -0.626 175.326 176.094 -0.236 0.000 1.018 7 V CA -0.899 61.221 62.300 -0.300 0.000 0.842 7 V CB 1.548 32.952 31.823 -0.698 0.000 0.996 7 V HN 0.628 nan 8.190 nan 0.000 0.426 8 L N 4.832 125.967 121.223 -0.146 0.000 2.278 8 L HA 0.649 4.987 4.340 -0.003 0.000 0.287 8 L C 0.396 177.238 176.870 -0.046 0.000 1.072 8 L CA 0.993 55.779 54.840 -0.089 0.000 0.819 8 L CB 1.211 43.220 42.059 -0.083 0.000 1.176 8 L HN 0.811 nan 8.230 nan 0.000 0.435 9 T N 2.642 117.191 114.554 -0.008 0.000 2.868 9 T HA 0.446 4.794 4.350 -0.003 0.000 0.306 9 T C 0.743 175.478 174.700 0.059 0.000 1.224 9 T CA -0.552 61.591 62.100 0.071 0.000 1.012 9 T CB 0.828 69.801 68.868 0.174 0.000 1.221 9 T HN 0.429 nan 8.240 nan 0.000 0.499 10 L N 2.015 123.258 121.223 0.033 0.000 2.492 10 L HA 0.286 4.624 4.340 -0.003 0.000 0.223 10 L C -0.295 176.325 176.870 -0.418 0.000 1.132 10 L CA 0.578 55.307 54.840 -0.185 0.000 0.850 10 L CB -0.005 41.883 42.059 -0.285 0.000 0.966 10 L HN 0.624 nan 8.230 nan 0.000 0.454 11 Y N -1.767 118.606 120.300 0.122 0.000 2.584 11 Y HA 0.278 4.827 4.550 -0.002 0.000 0.358 11 Y C -1.850 174.179 175.900 0.216 0.000 1.028 11 Y CA -1.979 56.195 58.100 0.124 0.000 1.148 11 Y CB 0.345 38.849 38.460 0.073 0.000 1.126 11 Y HN -0.067 nan 8.280 nan 0.000 0.658 12 P HA -0.180 nan 4.420 nan 0.000 0.225 12 P C 1.286 178.769 177.300 0.304 0.000 1.148 12 P CA 1.295 64.576 63.100 0.301 0.000 0.779 12 P CB 0.380 32.167 31.700 0.145 0.000 0.780 13 E N -0.423 119.904 120.200 0.212 0.000 2.511 13 E HA -0.070 4.278 4.350 -0.003 0.000 0.196 13 E C 1.365 177.999 176.600 0.057 0.000 1.066 13 E CA 0.649 57.127 56.400 0.130 0.000 0.871 13 E CB -0.824 28.939 29.700 0.105 0.000 0.863 13 E HN 0.339 nan 8.360 nan 0.000 0.520 14 M N -0.099 119.500 119.600 -0.002 0.000 2.558 14 M HA 0.178 4.657 4.480 -0.003 0.000 0.255 14 M C -0.276 175.678 176.300 -0.577 0.000 1.113 14 M CA 0.474 55.575 55.300 -0.332 0.000 1.097 14 M CB 0.123 32.422 32.600 -0.502 0.000 1.426 14 M HN -0.089 nan 8.290 nan 0.000 0.488 15 F N 0.340 120.303 119.950 0.021 0.000 2.469 15 F HA 0.347 4.873 4.527 -0.002 0.000 0.332 15 F C -1.455 174.343 175.800 -0.003 0.000 1.103 15 F CA -2.171 55.831 58.000 0.004 0.000 0.979 15 F CB 0.318 39.332 39.000 0.023 0.000 1.137 15 F HN -0.131 nan 8.300 nan 0.000 0.463 16 P HA 0.136 nan 4.420 nan 0.000 0.245 16 P C 0.902 178.167 177.300 -0.059 0.000 1.212 16 P CA 0.855 64.034 63.100 0.131 0.000 0.774 16 P CB 0.138 31.901 31.700 0.106 0.000 0.999 17 G N 2.187 110.928 108.800 -0.099 0.000 2.614 17 G HA2 -0.374 3.585 3.960 -0.003 0.000 0.303 17 G HA3 -0.374 3.585 3.960 -0.003 0.000 0.303 17 G C 0.658 175.521 174.900 -0.062 0.000 1.270 17 G CA 0.531 45.554 45.100 -0.129 0.000 0.988 17 G HN 0.325 nan 8.290 nan 0.000 0.551 18 F N 0.128 120.081 119.950 0.005 0.000 2.449 18 F HA 0.289 4.815 4.527 -0.002 0.000 0.299 18 F C 2.097 177.937 175.800 0.067 0.000 1.092 18 F CA 1.440 59.454 58.000 0.023 0.000 1.446 18 F CB -0.370 38.631 39.000 0.001 0.000 1.084 18 F HN 0.188 nan 8.300 nan 0.000 0.567 19 L N 0.819 121.914 121.223 -0.213 0.000 2.599 19 L HA 0.218 4.556 4.340 -0.003 0.000 0.230 19 L C 2.354 179.338 176.870 0.190 0.000 1.141 19 L CA 0.482 55.344 54.840 0.037 0.000 0.877 19 L CB -0.691 41.382 42.059 0.024 0.000 1.009 19 L HN 0.417 nan 8.230 nan 0.000 0.447 20 G N -1.086 107.779 108.800 0.109 0.000 2.777 20 G HA2 -0.000 3.958 3.960 -0.003 0.000 0.211 20 G HA3 -0.000 3.958 3.960 -0.003 0.000 0.211 20 G C 0.538 175.498 174.900 0.100 0.000 1.149 20 G CA -0.085 45.068 45.100 0.089 0.000 0.785 20 G HN 0.309 nan 8.290 nan 0.000 0.536 21 C N -0.825 118.552 119.300 0.129 0.000 2.354 21 C HA 0.809 5.267 4.460 -0.003 0.000 0.381 21 C C 1.390 176.453 174.990 0.121 0.000 1.240 21 C CA 0.164 59.251 59.018 0.115 0.000 2.089 21 C CB 1.154 28.968 27.740 0.124 0.000 2.234 21 C HN 0.674 nan 8.230 nan 0.000 0.544 22 S N -0.289 115.465 115.700 0.090 0.000 3.236 22 S HA -0.226 4.242 4.470 -0.003 0.000 0.629 22 S C 0.885 175.536 174.600 0.086 0.000 2.873 22 S CA 1.350 59.597 58.200 0.078 0.000 3.603 22 S CB -1.254 61.992 63.200 0.076 0.000 0.287 22 S HN 0.686 nan 8.310 nan 0.000 1.458 23 L N 1.149 122.418 121.223 0.077 0.000 2.046 23 L HA -0.030 4.308 4.340 -0.003 0.000 0.208 23 L C 3.004 179.947 176.870 0.121 0.000 1.077 23 L CA 1.786 56.673 54.840 0.078 0.000 0.747 23 L CB -1.061 41.028 42.059 0.049 0.000 0.896 23 L HN 0.763 nan 8.230 nan 0.000 0.432 24 A N 0.650 123.552 122.820 0.136 0.000 1.883 24 A HA -0.172 4.147 4.320 -0.003 0.000 0.217 24 A C 2.433 180.241 177.584 0.374 0.000 1.186 24 A CA 1.917 54.088 52.037 0.223 0.000 0.624 24 A CB -1.410 17.684 19.000 0.157 0.000 0.822 24 A HN 0.442 nan 8.150 nan 0.000 0.444 25 G N -1.624 107.322 108.800 0.243 0.000 2.476 25 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.218 25 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.218 25 G C 1.736 176.712 174.900 0.127 0.000 1.164 25 G CA 2.404 47.607 45.100 0.171 0.000 0.768 25 G HN 0.885 nan 8.290 nan 0.000 0.560 26 Q N 0.253 120.126 119.800 0.122 0.000 2.050 26 Q HA 0.254 4.592 4.340 -0.003 0.000 0.202 26 Q C 2.875 178.937 176.000 0.105 0.000 0.980 26 Q CA 2.356 58.212 55.803 0.088 0.000 0.840 26 Q CB -0.999 27.783 28.738 0.074 0.000 0.898 26 Q HN 0.833 nan 8.270 nan 0.000 0.424 27 A N -0.015 122.917 122.820 0.187 0.000 1.978 27 A HA 0.054 4.372 4.320 -0.003 0.000 0.220 27 A C 2.355 180.044 177.584 0.175 0.000 1.170 27 A CA 1.698 53.885 52.037 0.250 0.000 0.636 27 A CB -0.434 18.792 19.000 0.376 0.000 0.810 27 A HN 0.654 nan 8.150 nan 0.000 0.448 28 L N -0.180 121.076 121.223 0.055 0.000 1.988 28 L HA -0.042 4.296 4.340 -0.003 0.000 0.207 28 L C 2.888 179.627 176.870 -0.218 0.000 1.071 28 L CA 3.011 57.595 54.840 -0.427 0.000 0.744 28 L CB -0.753 40.966 42.059 -0.567 0.000 0.893 28 L HN 0.371 nan 8.230 nan 0.000 0.433 29 K N -0.728 119.614 120.400 -0.097 0.000 2.160 29 K HA -0.234 4.084 4.320 -0.003 0.000 0.206 29 K C 1.921 178.497 176.600 -0.041 0.000 1.047 29 K CA 2.217 58.468 56.287 -0.060 0.000 0.930 29 K CB -1.090 31.397 32.500 -0.021 0.000 0.720 29 K HN 0.732 nan 8.250 nan 0.000 0.450 30 Q N -1.652 118.138 119.800 -0.016 0.000 2.360 30 Q HA 0.244 4.583 4.340 -0.003 0.000 0.202 30 Q C 0.947 176.947 176.000 0.000 0.000 0.915 30 Q CA 0.220 56.025 55.803 0.003 0.000 0.943 30 Q CB 0.443 29.200 28.738 0.032 0.000 1.064 30 Q HN 0.751 nan 8.270 nan 0.000 0.511 31 G N 1.283 110.060 108.800 -0.038 0.000 2.198 31 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.260 31 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.260 31 G C 0.601 175.527 174.900 0.045 0.000 1.025 31 G CA 0.370 45.451 45.100 -0.032 0.000 0.769 31 G HN 0.439 nan 8.290 nan 0.000 0.507 32 I N -0.954 119.681 120.570 0.108 0.000 2.394 32 I HA 0.087 4.255 4.170 -0.003 0.000 0.251 32 I C 1.570 177.892 176.117 0.342 0.000 1.136 32 I CA 1.367 62.791 61.300 0.206 0.000 1.425 32 I CB -0.075 38.063 38.000 0.230 0.000 1.079 32 I HN 0.585 nan 8.210 nan 0.000 0.425 33 W N 0.615 121.967 121.300 0.086 0.000 3.107 33 W HA 0.620 5.276 4.660 -0.006 0.000 0.331 33 W C -0.897 175.679 176.519 0.095 0.000 1.204 33 W CA -1.452 55.980 57.345 0.144 0.000 1.184 33 W CB 0.380 29.952 29.460 0.187 0.000 1.421 33 W HN -0.172 nan 8.180 nan 0.000 0.544 34 S N 1.780 117.513 115.700 0.055 0.000 2.600 34 S HA 0.842 5.310 4.470 -0.003 0.000 0.300 34 S C -1.431 173.115 174.600 -0.091 0.000 1.087 34 S CA -0.889 57.201 58.200 -0.184 0.000 0.965 34 S CB 2.446 65.592 63.200 -0.090 0.000 1.089 34 S HN 0.783 nan 8.310 nan 0.000 0.496 35 L N 1.188 122.288 121.223 -0.205 0.000 2.372 35 L HA 0.612 4.950 4.340 -0.003 0.000 0.274 35 L C -0.671 176.158 176.870 -0.067 0.000 0.988 35 L CA -0.218 54.584 54.840 -0.064 0.000 0.833 35 L CB 1.564 43.583 42.059 -0.066 0.000 1.236 35 L HN 0.959 nan 8.230 nan 0.000 0.410 36 E N 3.311 123.480 120.200 -0.051 0.000 2.151 36 E HA 0.427 4.775 4.350 -0.003 0.000 0.275 36 E C -0.937 175.610 176.600 -0.087 0.000 0.936 36 E CA -0.590 55.776 56.400 -0.058 0.000 0.777 36 E CB 1.229 30.898 29.700 -0.051 0.000 1.108 36 E HN 0.705 nan 8.360 nan 0.000 0.401 37 T N 0.028 114.539 114.554 -0.073 0.000 2.928 37 T HA 0.544 4.892 4.350 -0.003 0.000 0.284 37 T C -0.172 174.506 174.700 -0.037 0.000 1.008 37 T CA -0.778 61.265 62.100 -0.096 0.000 1.057 37 T CB 1.502 70.346 68.868 -0.040 0.000 1.018 37 T HN 0.138 nan 8.240 nan 0.000 0.493 38 V N 2.481 122.375 119.914 -0.033 0.000 2.482 38 V HA 0.368 4.486 4.120 -0.003 0.000 0.295 38 V C -0.370 175.767 176.094 0.071 0.000 1.026 38 V CA -0.932 61.390 62.300 0.037 0.000 0.856 38 V CB 1.495 33.324 31.823 0.010 0.000 1.001 38 V HN 0.988 nan 8.190 nan 0.000 0.424 39 Q N 3.860 123.733 119.800 0.122 0.000 2.324 39 Q HA 0.328 4.666 4.340 -0.003 0.000 0.257 39 Q C 0.665 176.796 176.000 0.218 0.000 1.080 39 Q CA 0.388 56.259 55.803 0.114 0.000 0.907 39 Q CB 0.614 29.391 28.738 0.066 0.000 1.274 39 Q HN 0.706 nan 8.270 nan 0.000 0.434 40 I N 3.012 123.678 120.570 0.160 0.000 2.248 40 I HA -0.372 3.796 4.170 -0.003 0.000 0.248 40 I C 2.404 178.668 176.117 0.246 0.000 1.107 40 I CA 1.753 63.176 61.300 0.205 0.000 1.373 40 I CB -0.372 37.688 38.000 0.101 0.000 1.055 40 I HN 0.740 nan 8.210 nan 0.000 0.418 41 R N 0.372 120.948 120.500 0.126 0.000 2.193 41 R HA -0.173 4.165 4.340 -0.003 0.000 0.229 41 R C 1.562 177.883 176.300 0.035 0.000 1.110 41 R CA 1.898 58.041 56.100 0.072 0.000 0.988 41 R CB -1.555 28.754 30.300 0.016 0.000 0.871 41 R HN 0.369 nan 8.270 nan 0.000 0.458 42 D N -0.610 119.793 120.400 0.004 0.000 2.378 42 D HA -0.042 4.597 4.640 -0.003 0.000 0.222 42 D C 0.547 176.581 176.300 -0.444 0.000 0.980 42 D CA 0.811 54.671 54.000 -0.233 0.000 0.907 42 D CB -0.119 40.462 40.800 -0.364 0.000 0.899 42 D HN 0.593 nan 8.370 nan 0.000 0.527 43 F N 0.333 120.280 119.950 -0.006 0.000 2.721 43 F HA 0.319 4.844 4.527 -0.003 0.000 0.301 43 F C 1.205 177.003 175.800 -0.004 0.000 1.096 43 F CA -0.441 57.556 58.000 -0.005 0.000 1.308 43 F CB 0.069 39.067 39.000 -0.003 0.000 1.086 43 F HN -0.236 nan 8.300 nan 0.000 0.587 44 A N 2.014 124.896 122.820 0.104 0.000 2.476 44 A HA 0.480 4.798 4.320 -0.003 0.000 0.275 44 A C 0.587 178.177 177.584 0.010 0.000 1.133 44 A CA 0.016 52.084 52.037 0.052 0.000 0.797 44 A CB -1.091 17.930 19.000 0.035 0.000 1.081 44 A HN 0.257 nan 8.150 nan 0.000 0.510 51 V N 3.947 123.866 119.914 0.007 0.000 2.878 51 V HA 0.175 4.294 4.120 -0.003 0.000 0.250 51 V C 0.026 176.102 176.094 -0.030 0.000 1.075 51 V CA 1.427 63.749 62.300 0.037 0.000 1.096 51 V CB -0.483 31.415 31.823 0.126 0.000 0.724 51 V HN 0.735 nan 8.190 nan 0.000 0.467 52 D N -1.569 118.730 120.400 -0.169 0.000 2.523 52 D HA 0.551 5.189 4.640 -0.003 0.000 0.236 52 D C -1.187 174.957 176.300 -0.259 0.000 1.094 52 D CA -0.431 53.372 54.000 -0.328 0.000 0.942 52 D CB 2.791 43.007 40.800 -0.973 0.000 1.447 52 D HN -0.037 nan 8.370 nan 0.000 0.479 53 D N -1.302 118.968 120.400 -0.218 0.000 2.626 53 D HA 0.314 4.952 4.640 -0.003 0.000 0.278 53 D C -0.850 175.378 176.300 -0.120 0.000 1.211 53 D CA -0.359 53.556 54.000 -0.142 0.000 0.903 53 D CB 2.177 42.927 40.800 -0.083 0.000 1.408 53 D HN 0.230 nan 8.370 nan 0.000 0.454 54 T N 2.673 117.179 114.554 -0.080 0.000 2.905 54 T HA 0.203 4.552 4.350 -0.003 0.000 0.299 54 T C -2.055 172.623 174.700 -0.038 0.000 1.024 54 T CA -0.383 61.686 62.100 -0.053 0.000 1.151 54 T CB 0.363 69.210 68.868 -0.036 0.000 0.987 54 T HN 0.162 nan 8.240 nan 0.000 0.535 55 P HA 0.308 nan 4.420 nan 0.000 0.271 55 P C -0.702 176.592 177.300 -0.010 0.000 1.226 55 P CA -0.551 62.541 63.100 -0.014 0.000 0.765 55 P CB 0.390 32.088 31.700 -0.004 0.000 0.835 56 A N 3.036 125.851 122.820 -0.008 0.000 2.520 56 A HA 0.444 4.762 4.320 -0.003 0.000 0.245 56 A C 1.492 179.074 177.584 -0.002 0.000 1.072 56 A CA 0.612 52.645 52.037 -0.006 0.000 0.761 56 A CB -1.041 17.956 19.000 -0.005 0.000 1.004 56 A HN 0.901 nan 8.150 nan 0.000 0.499 57 G N 1.164 109.963 108.800 -0.002 0.000 2.159 57 G HA2 0.269 4.227 3.960 -0.003 0.000 0.256 57 G HA3 0.269 4.227 3.960 -0.003 0.000 0.256 57 G C 1.582 176.483 174.900 0.001 0.000 0.977 57 G CA 0.633 45.733 45.100 0.000 0.000 0.652 57 G HN 3.150 nan 8.290 nan 0.000 0.531 58 G N -1.876 106.924 108.800 0.000 0.000 2.755 58 G HA2 0.536 4.495 3.960 -0.003 0.000 0.686 58 G HA3 0.536 4.495 3.960 -0.003 0.000 0.686 58 G C 0.870 175.773 174.900 0.005 0.000 1.427 58 G CA 0.677 45.778 45.100 0.002 0.000 0.873 58 G HN 2.566 nan 8.290 nan 0.000 0.580 59 G N -1.623 107.182 108.800 0.007 0.000 2.341 59 G HA2 0.773 4.731 3.960 -0.003 0.000 0.299 59 G HA3 0.773 4.731 3.960 -0.003 0.000 0.299 59 G C 0.611 175.521 174.900 0.018 0.000 1.274 59 G CA 1.008 46.116 45.100 0.013 0.000 0.853 59 G HN 2.143 nan 8.290 nan 0.000 0.493 60 A N -1.460 121.375 122.820 0.026 0.000 2.081 60 A HA 0.679 4.997 4.320 -0.003 0.000 0.214 60 A C 1.303 178.913 177.584 0.042 0.000 1.158 60 A CA 2.145 54.201 52.037 0.032 0.000 0.724 60 A CB -0.302 18.719 19.000 0.034 0.000 0.826 60 A HN 2.076 nan 8.150 nan 0.000 0.463 61 G N -1.799 107.030 108.800 0.047 0.000 2.871 61 G HA2 0.508 4.466 3.960 -0.003 0.000 0.282 61 G HA3 0.508 4.466 3.960 -0.003 0.000 0.282 61 G C -0.816 174.104 174.900 0.034 0.000 1.212 61 G CA -0.576 44.564 45.100 0.066 0.000 0.812 61 G HN -0.050 nan 8.290 nan 0.000 0.547 62 M N 0.577 120.197 119.600 0.033 0.000 2.478 62 M HA 0.580 5.058 4.480 -0.003 0.000 0.327 62 M C -0.468 175.785 176.300 -0.079 0.000 1.187 62 M CA -0.722 54.498 55.300 -0.133 0.000 1.022 62 M CB 1.499 33.833 32.600 -0.443 0.000 1.629 62 M HN 0.160 nan 8.290 nan 0.000 0.461 63 V N 2.934 122.782 119.914 -0.110 0.000 2.513 63 V HA 0.410 4.528 4.120 -0.003 0.000 0.299 63 V C 0.388 176.446 176.094 -0.060 0.000 1.035 63 V CA -0.754 61.530 62.300 -0.027 0.000 0.889 63 V CB 1.837 33.654 31.823 -0.010 0.000 0.988 63 V HN 0.785 nan 8.190 nan 0.000 0.440 64 M N 4.507 124.137 119.600 0.049 0.000 2.268 64 M HA 0.237 4.715 4.480 -0.003 0.000 0.349 64 M C 0.458 176.774 176.300 0.026 0.000 1.485 64 M CA 0.190 55.532 55.300 0.070 0.000 1.094 64 M CB 0.066 32.761 32.600 0.158 0.000 1.843 64 M HN 0.588 nan 8.290 nan 0.000 0.460 65 R N 2.088 122.591 120.500 0.005 0.000 2.489 65 R HA 0.127 4.465 4.340 -0.003 0.000 0.287 65 R C 1.227 177.535 176.300 0.012 0.000 1.053 65 R CA -0.040 56.061 56.100 0.002 0.000 1.036 65 R CB 0.311 30.609 30.300 -0.003 0.000 0.966 65 R HN 0.839 nan 8.270 nan 0.000 0.432 66 A N 3.651 126.475 122.820 0.007 0.000 1.908 66 A HA -0.264 4.054 4.320 -0.003 0.000 0.218 66 A C 1.594 179.180 177.584 0.003 0.000 1.181 66 A CA 2.009 54.049 52.037 0.004 0.000 0.627 66 A CB -0.377 18.624 19.000 0.002 0.000 0.818 66 A HN 0.906 nan 8.150 nan 0.000 0.445 67 D N 0.058 120.463 120.400 0.008 0.000 2.097 67 D HA -0.114 4.524 4.640 -0.003 0.000 0.197 67 D C 1.751 178.067 176.300 0.027 0.000 0.984 67 D CA 1.630 55.639 54.000 0.015 0.000 0.826 67 D CB -1.200 39.611 40.800 0.017 0.000 0.973 67 D HN 0.239 nan 8.370 nan 0.000 0.460 68 V N 0.348 120.285 119.914 0.038 0.000 2.343 68 V HA -0.193 3.925 4.120 -0.003 0.000 0.247 68 V C 2.606 178.717 176.094 0.028 0.000 1.051 68 V CA 1.302 63.644 62.300 0.070 0.000 1.036 68 V CB -0.602 31.267 31.823 0.076 0.000 0.654 68 V HN 0.130 nan 8.190 nan 0.000 0.451 69 L N 0.420 121.641 121.223 -0.004 0.000 2.072 69 L HA 0.075 4.413 4.340 -0.003 0.000 0.205 69 L C 2.506 179.314 176.870 -0.104 0.000 1.079 69 L CA 2.003 56.812 54.840 -0.051 0.000 0.752 69 L CB -0.923 41.126 42.059 -0.017 0.000 0.906 69 L HN 0.217 nan 8.230 nan 0.000 0.436 70 A N -0.455 122.327 122.820 -0.063 0.000 1.917 70 A HA -0.226 4.092 4.320 -0.003 0.000 0.219 70 A C 2.425 179.949 177.584 -0.100 0.000 1.182 70 A CA 2.059 54.056 52.037 -0.066 0.000 0.633 70 A CB -1.139 17.844 19.000 -0.029 0.000 0.819 70 A HN 0.517 nan 8.150 nan 0.000 0.448 71 A N -0.541 122.233 122.820 -0.076 0.000 1.930 71 A HA 0.241 4.559 4.320 -0.003 0.000 0.217 71 A C 2.463 179.806 177.584 -0.402 0.000 1.175 71 A CA 1.879 53.894 52.037 -0.038 0.000 0.627 71 A CB -0.852 18.260 19.000 0.187 0.000 0.815 71 A HN 1.028 nan 8.150 nan 0.000 0.443 72 A N -0.235 122.126 122.820 -0.765 0.000 1.898 72 A HA 0.034 4.352 4.320 -0.003 0.000 0.216 72 A C 2.141 179.302 177.584 -0.704 0.000 1.181 72 A CA 1.337 52.501 52.037 -1.456 0.000 0.620 72 A CB -0.546 17.895 19.000 -0.933 0.000 0.819 72 A HN 0.447 nan 8.150 nan 0.000 0.442 73 L N -0.412 120.587 121.223 -0.374 0.000 2.056 73 L HA -0.166 4.173 4.340 -0.003 0.000 0.207 73 L C 1.573 178.340 176.870 -0.171 0.000 1.078 73 L CA 1.330 56.039 54.840 -0.217 0.000 0.749 73 L CB -0.511 41.465 42.059 -0.137 0.000 0.901 73 L HN 0.282 nan 8.230 nan 0.000 0.433 74 D N -0.977 119.327 120.400 -0.159 0.000 2.347 74 D HA -0.096 4.542 4.640 -0.003 0.000 0.215 74 D C 2.224 178.493 176.300 -0.052 0.000 0.976 74 D CA 1.119 55.070 54.000 -0.081 0.000 0.884 74 D CB 0.085 40.858 40.800 -0.046 0.000 0.915 74 D HN 0.296 nan 8.370 nan 0.000 0.526 75 S N -1.079 114.569 115.700 -0.086 0.000 2.527 75 S HA -0.002 4.467 4.470 -0.003 0.000 0.222 75 S C 0.912 175.509 174.600 -0.005 0.000 0.985 75 S CA -0.342 57.871 58.200 0.022 0.000 0.921 75 S CB -0.223 63.088 63.200 0.186 0.000 0.772 75 S HN 0.067 nan 8.310 nan 0.000 0.529 76 C N 3.225 122.490 119.300 -0.059 0.000 2.358 76 C HA 0.666 5.124 4.460 -0.003 0.000 0.342 76 C C -2.313 172.651 174.990 -0.043 0.000 1.234 76 C CA -1.667 57.320 59.018 -0.052 0.000 1.969 76 C CB 0.785 28.477 27.740 -0.080 0.000 2.346 76 C HN 0.371 nan 8.230 nan 0.000 0.525 77 P HA 0.074 nan 4.420 nan 0.000 0.268 77 P C -0.222 177.053 177.300 -0.041 0.000 1.205 77 P CA 0.094 63.173 63.100 -0.034 0.000 0.771 77 P CB 0.399 32.079 31.700 -0.032 0.000 0.858 78 N N 2.453 121.131 118.700 -0.036 0.000 3.254 78 N HA -0.031 4.708 4.740 -0.003 0.000 0.308 78 N C -0.112 175.377 175.510 -0.036 0.000 1.281 78 N CA -0.016 53.012 53.050 -0.036 0.000 1.212 78 N CB -0.569 37.901 38.487 -0.028 0.000 1.478 78 N HN 0.276 nan 8.380 nan 0.000 0.548 79 D N -1.512 118.860 120.400 -0.047 0.000 2.340 79 D HA 0.072 4.710 4.640 -0.003 0.000 0.217 79 D C -0.387 175.875 176.300 -0.063 0.000 1.081 79 D CA -0.175 53.794 54.000 -0.052 0.000 0.842 79 D CB -0.088 40.676 40.800 -0.060 0.000 0.934 79 D HN 0.189 nan 8.370 nan 0.000 0.511 80 S N -1.452 114.214 115.700 -0.058 0.000 2.578 80 S HA 0.520 4.988 4.470 -0.003 0.000 0.272 80 S C -3.163 171.417 174.600 -0.033 0.000 1.145 80 S CA -1.347 56.817 58.200 -0.060 0.000 0.835 80 S CB 1.387 64.521 63.200 -0.110 0.000 1.104 80 S HN -0.108 nan 8.310 nan 0.000 0.458 81 P HA 0.303 nan 4.420 nan 0.000 0.269 81 P C -1.066 176.237 177.300 0.006 0.000 1.209 81 P CA -0.226 62.883 63.100 0.015 0.000 0.776 81 P CB 0.300 32.031 31.700 0.052 0.000 0.876 82 R N 2.186 122.692 120.500 0.009 0.000 2.246 82 R HA 0.505 4.844 4.340 -0.003 0.000 0.332 82 R C -0.419 175.892 176.300 0.017 0.000 0.974 82 R CA -0.545 55.554 56.100 -0.001 0.000 0.837 82 R CB 0.584 30.875 30.300 -0.014 0.000 1.145 82 R HN 0.460 nan 8.270 nan 0.000 0.467 83 L N 4.582 125.815 121.223 0.018 0.000 2.325 83 L HA 0.420 4.758 4.340 -0.003 0.000 0.281 83 L C -0.848 176.039 176.870 0.028 0.000 1.004 83 L CA -1.131 53.732 54.840 0.039 0.000 0.823 83 L CB 1.574 43.664 42.059 0.052 0.000 1.236 83 L HN 0.323 nan 8.230 nan 0.000 0.415 84 L N 5.107 126.350 121.223 0.033 0.000 2.255 84 L HA 0.415 4.753 4.340 -0.003 0.000 0.289 84 L C -0.019 176.872 176.870 0.035 0.000 1.046 84 L CA -0.249 54.608 54.840 0.028 0.000 0.816 84 L CB 0.916 42.990 42.059 0.024 0.000 1.197 84 L HN 0.471 nan 8.230 nan 0.000 0.427 85 M N 4.326 123.947 119.600 0.036 0.000 2.307 85 M HA 0.226 4.704 4.480 -0.003 0.000 0.346 85 M C 0.217 176.534 176.300 0.027 0.000 1.552 85 M CA 0.626 55.948 55.300 0.037 0.000 1.116 85 M CB -0.398 32.232 32.600 0.050 0.000 1.889 85 M HN 0.740 nan 8.290 nan 0.000 0.460 86 S N 4.590 120.299 115.700 0.015 0.000 2.542 86 S HA 0.540 5.008 4.470 -0.003 0.000 0.276 86 S C -2.341 172.248 174.600 -0.019 0.000 1.148 86 S CA -0.899 57.305 58.200 0.006 0.000 0.886 86 S CB 1.841 65.049 63.200 0.013 0.000 1.109 86 S HN 0.378 nan 8.310 nan 0.000 0.458 87 P HA 0.072 nan 4.420 nan 0.000 0.228 87 P C 0.616 177.893 177.300 -0.038 0.000 1.151 87 P CA 0.733 63.803 63.100 -0.050 0.000 0.770 87 P CB 0.035 31.715 31.700 -0.034 0.000 0.786 88 R N -1.248 119.240 120.500 -0.019 0.000 2.334 88 R HA 0.228 4.567 4.340 -0.003 0.000 0.216 88 R C 1.442 177.734 176.300 -0.014 0.000 0.905 88 R CA -0.044 56.048 56.100 -0.014 0.000 1.064 88 R CB -0.136 30.162 30.300 -0.003 0.000 1.046 88 R HN 0.134 nan 8.270 nan 0.000 0.508 89 G N 1.753 110.545 108.800 -0.012 0.000 2.667 89 G HA2 0.030 3.988 3.960 -0.003 0.000 0.250 89 G HA3 0.030 3.988 3.960 -0.003 0.000 0.250 89 G C -0.274 174.618 174.900 -0.013 0.000 1.212 89 G CA -0.660 44.438 45.100 -0.003 0.000 0.874 89 G HN 0.284 nan 8.290 nan 0.000 0.561 90 R N -0.220 120.272 120.500 -0.014 0.000 2.756 90 R HA 0.173 4.511 4.340 -0.003 0.000 0.264 90 R C -0.312 175.985 176.300 -0.005 0.000 1.026 90 R CA -0.424 55.656 56.100 -0.032 0.000 1.121 90 R CB 0.354 30.605 30.300 -0.082 0.000 0.999 90 R HN 0.274 nan 8.270 nan 0.000 0.449 91 L N 2.513 123.729 121.223 -0.013 0.000 2.380 91 L HA 0.143 4.481 4.340 -0.003 0.000 0.273 91 L C 0.353 177.262 176.870 0.064 0.000 1.138 91 L CA -0.958 53.886 54.840 0.006 0.000 0.832 91 L CB 0.829 42.880 42.059 -0.013 0.000 1.124 91 L HN 0.534 nan 8.230 nan 0.000 0.454 92 L N 4.642 125.921 121.223 0.094 0.000 2.499 92 L HA 0.114 4.452 4.340 -0.003 0.000 0.273 92 L C -0.065 176.875 176.870 0.115 0.000 1.195 92 L CA 0.464 55.400 54.840 0.161 0.000 0.882 92 L CB 0.138 42.257 42.059 0.100 0.000 1.133 92 L HN 0.823 nan 8.230 nan 0.000 0.483 93 N N 2.063 120.866 118.700 0.172 0.000 2.831 93 N HA 0.280 5.019 4.740 -0.003 0.000 0.276 93 N C -0.014 175.607 175.510 0.185 0.000 1.416 93 N CA -0.723 52.411 53.050 0.140 0.000 0.799 93 N CB 0.592 39.151 38.487 0.119 0.000 1.554 93 N HN 0.455 nan 8.380 nan 0.000 0.541 94 Q N -0.100 119.839 119.800 0.232 0.000 2.123 94 Q HA 0.231 4.569 4.340 -0.003 0.000 0.199 94 Q C 1.720 177.808 176.000 0.146 0.000 0.966 94 Q CA 2.101 58.025 55.803 0.202 0.000 0.845 94 Q CB -0.680 28.213 28.738 0.259 0.000 0.907 94 Q HN 0.750 nan 8.270 nan 0.000 0.439 95 A N -0.357 122.556 122.820 0.155 0.000 1.917 95 A HA -0.237 4.081 4.320 -0.003 0.000 0.219 95 A C 1.979 179.675 177.584 0.186 0.000 1.182 95 A CA 1.784 53.900 52.037 0.131 0.000 0.633 95 A CB -1.076 17.989 19.000 0.109 0.000 0.819 95 A HN 0.611 nan 8.150 nan 0.000 0.448 96 Y N 0.274 120.597 120.300 0.038 0.000 2.263 96 Y HA 0.096 4.645 4.550 -0.002 0.000 0.292 96 Y C 2.702 178.616 175.900 0.024 0.000 1.130 96 Y CA 0.508 58.625 58.100 0.030 0.000 1.179 96 Y CB -0.881 37.596 38.460 0.028 0.000 0.998 96 Y HN 0.315 nan 8.280 nan 0.000 0.532 97 A N 0.436 123.275 122.820 0.031 0.000 1.933 97 A HA -0.188 4.130 4.320 -0.003 0.000 0.218 97 A C 2.437 179.981 177.584 -0.066 0.000 1.175 97 A CA 1.681 53.667 52.037 -0.085 0.000 0.628 97 A CB -0.563 18.412 19.000 -0.042 0.000 0.814 97 A HN 0.447 nan 8.150 nan 0.000 0.444 98 R N -0.977 119.523 120.500 0.001 0.000 2.066 98 R HA -0.082 4.257 4.340 -0.003 0.000 0.232 98 R C 2.631 178.939 176.300 0.012 0.000 1.131 98 R CA 1.339 57.437 56.100 -0.003 0.000 0.955 98 R CB -0.475 29.836 30.300 0.018 0.000 0.851 98 R HN 0.539 nan 8.270 nan 0.000 0.432 99 S N 0.781 116.517 115.700 0.061 0.000 2.387 99 S HA -0.113 4.355 4.470 -0.003 0.000 0.230 99 S C 1.852 176.488 174.600 0.059 0.000 1.035 99 S CA 1.186 59.441 58.200 0.091 0.000 1.014 99 S CB -0.053 63.265 63.200 0.197 0.000 0.836 99 S HN 0.214 nan 8.310 nan 0.000 0.466 100 L N 0.404 121.619 121.223 -0.015 0.000 2.209 100 L HA 0.187 4.525 4.340 -0.003 0.000 0.207 100 L C 2.662 179.557 176.870 0.043 0.000 1.094 100 L CA 0.821 55.653 54.840 -0.013 0.000 0.790 100 L CB -0.451 41.509 42.059 -0.164 0.000 0.932 100 L HN 0.336 nan 8.230 nan 0.000 0.447 101 A N -0.036 122.732 122.820 -0.087 0.000 2.172 101 A HA -0.138 4.180 4.320 -0.003 0.000 0.216 101 A C 2.272 179.838 177.584 -0.031 0.000 1.154 101 A CA 1.081 53.002 52.037 -0.194 0.000 0.701 101 A CB -0.391 18.476 19.000 -0.223 0.000 0.789 101 A HN 0.311 nan 8.150 nan 0.000 0.465 102 R N -0.482 120.045 120.500 0.045 0.000 2.200 102 R HA 0.128 4.466 4.340 -0.003 0.000 0.208 102 R C 0.973 177.351 176.300 0.130 0.000 1.033 102 R CA 0.302 56.447 56.100 0.075 0.000 1.000 102 R CB -0.075 30.256 30.300 0.052 0.000 0.906 102 R HN 0.383 nan 8.270 nan 0.000 0.462 103 S N -0.239 115.575 115.700 0.190 0.000 2.598 103 S HA -0.031 4.437 4.470 -0.003 0.000 0.256 103 S C 1.231 175.946 174.600 0.192 0.000 1.350 103 S CA 0.050 58.353 58.200 0.172 0.000 0.984 103 S CB 0.912 64.211 63.200 0.165 0.000 0.930 103 S HN 0.384 nan 8.310 nan 0.000 0.577 104 S N -0.146 115.573 115.700 0.032 0.000 2.558 104 S HA 0.433 4.902 4.470 -0.003 0.000 0.217 104 S C 0.680 175.035 174.600 -0.409 0.000 0.975 104 S CA 0.118 58.280 58.200 -0.064 0.000 0.912 104 S CB -0.012 63.156 63.200 -0.053 0.000 0.776 104 S HN 1.026 nan 8.310 nan 0.000 0.526 105 G N -0.412 108.031 108.800 -0.595 0.000 0.000 105 G HA2 0.467 4.425 3.960 -0.003 0.000 0.000 105 G HA3 0.467 4.425 3.960 -0.003 0.000 0.000 105 G C -2.167 172.416 174.900 -0.528 0.000 0.000 105 G CA -0.170 44.315 45.100 -1.025 0.000 0.000 105 G HN 0.510 nan 8.290 nan 0.000 0.000 106 V N -0.626 119.061 119.914 -0.377 0.000 2.932 106 V HA 0.794 4.912 4.120 -0.003 0.000 0.307 106 V C -0.816 175.229 176.094 -0.082 0.000 1.147 106 V CA -0.396 61.846 62.300 -0.098 0.000 0.951 106 V CB 2.468 34.339 31.823 0.080 0.000 1.031 106 V HN 1.096 nan 8.190 nan 0.000 0.426 107 T N 7.310 121.831 114.554 -0.054 0.000 2.786 107 T HA 0.626 4.974 4.350 -0.003 0.000 0.283 107 T C -0.651 174.026 174.700 -0.038 0.000 0.992 107 T CA -0.236 61.830 62.100 -0.056 0.000 0.954 107 T CB 0.798 69.629 68.868 -0.063 0.000 0.934 107 T HN 0.472 nan 8.240 nan 0.000 0.440 108 L N 3.349 124.542 121.223 -0.050 0.000 2.305 108 L HA 0.631 4.970 4.340 -0.003 0.000 0.284 108 L C -0.407 176.435 176.870 -0.046 0.000 1.013 108 L CA -1.190 53.629 54.840 -0.035 0.000 0.819 108 L CB 1.604 43.648 42.059 -0.026 0.000 1.227 108 L HN 0.319 nan 8.230 nan 0.000 0.417 109 V N 1.896 121.798 119.914 -0.020 0.000 2.394 109 V HA 0.253 4.371 4.120 -0.003 0.000 0.282 109 V C -0.161 175.943 176.094 0.017 0.000 1.031 109 V CA -0.451 61.841 62.300 -0.013 0.000 0.881 109 V CB 1.552 33.369 31.823 -0.011 0.000 0.982 109 V HN 0.839 nan 8.190 nan 0.000 0.451 110 C N 4.943 124.260 119.300 0.030 0.000 2.225 110 C HA 0.650 5.109 4.460 -0.003 0.000 0.323 110 C C 1.146 176.169 174.990 0.055 0.000 1.164 110 C CA -0.983 58.072 59.018 0.063 0.000 1.565 110 C CB -0.222 27.588 27.740 0.117 0.000 2.124 110 C HN 1.041 nan 8.230 nan 0.000 0.461 111 G N 1.459 110.287 108.800 0.047 0.000 2.483 111 G HA2 0.479 4.437 3.960 -0.003 0.000 0.248 111 G HA3 0.479 4.437 3.960 -0.003 0.000 0.248 111 G C 0.596 175.470 174.900 -0.043 0.000 1.248 111 G CA 0.052 45.177 45.100 0.042 0.000 0.838 111 G HN 0.976 nan 8.290 nan 0.000 0.566 112 R N 0.918 121.281 120.500 -0.228 0.000 2.316 112 R HA 0.485 4.823 4.340 -0.003 0.000 0.201 112 R C 0.780 176.804 176.300 -0.461 0.000 0.888 112 R CA 0.421 56.260 56.100 -0.435 0.000 1.041 112 R CB -0.344 29.576 30.300 -0.633 0.000 1.115 112 R HN 0.488 nan 8.270 nan 0.000 0.559 113 F N 0.003 119.994 119.950 0.067 0.000 2.317 113 F HA 0.492 5.017 4.527 -0.002 0.000 0.266 113 F C 2.081 177.904 175.800 0.039 0.000 0.913 113 F CA 0.043 58.074 58.000 0.052 0.000 1.117 113 F CB 0.290 39.317 39.000 0.045 0.000 1.980 113 F HN 0.176 nan 8.300 nan 0.000 0.600 114 E N 0.322 120.676 120.200 0.256 0.000 2.311 114 E HA 0.503 4.851 4.350 -0.003 0.000 0.198 114 E C 0.342 177.010 176.600 0.112 0.000 1.115 114 E CA 0.206 56.688 56.400 0.137 0.000 1.140 114 E CB -0.817 28.945 29.700 0.104 0.000 1.204 114 E HN 0.980 nan 8.360 nan 0.000 0.446 115 G N -1.459 107.422 108.800 0.135 0.000 2.339 115 G HA2 0.324 4.283 3.960 -0.003 0.000 0.381 115 G HA3 0.324 4.283 3.960 -0.003 0.000 0.381 115 G C -1.179 173.784 174.900 0.106 0.000 1.400 115 G CA -0.129 45.028 45.100 0.096 0.000 1.002 115 G HN 0.748 nan 8.290 nan 0.000 0.633 116 V N 0.775 120.732 119.914 0.071 0.000 2.656 116 V HA 0.463 4.581 4.120 -0.003 0.000 0.307 116 V C -0.097 176.019 176.094 0.037 0.000 1.051 116 V CA -0.865 61.472 62.300 0.063 0.000 0.893 116 V CB 1.893 33.750 31.823 0.057 0.000 0.999 116 V HN 0.889 nan 8.190 nan 0.000 0.426 117 D N 2.682 123.100 120.400 0.029 0.000 2.502 117 D HA -0.066 4.572 4.640 -0.003 0.000 0.249 117 D C 1.095 177.403 176.300 0.013 0.000 1.188 117 D CA 0.361 54.371 54.000 0.016 0.000 0.890 117 D CB 1.216 42.022 40.800 0.010 0.000 1.140 117 D HN 0.748 nan 8.370 nan 0.000 0.505 118 E N 4.113 124.320 120.200 0.011 0.000 2.187 118 E HA -0.243 4.105 4.350 -0.003 0.000 0.199 118 E C 1.764 178.367 176.600 0.005 0.000 1.004 118 E CA 1.525 57.930 56.400 0.008 0.000 0.813 118 E CB 0.174 29.878 29.700 0.007 0.000 0.736 118 E HN 0.507 nan 8.360 nan 0.000 0.468 119 R N -0.257 120.245 120.500 0.004 0.000 2.115 119 R HA -0.010 4.328 4.340 -0.003 0.000 0.230 119 R C 2.559 178.859 176.300 0.000 0.000 1.111 119 R CA 1.351 57.452 56.100 0.001 0.000 0.976 119 R CB -0.383 29.918 30.300 0.001 0.000 0.870 119 R HN 0.304 nan 8.270 nan 0.000 0.445 120 I N 0.719 121.289 120.570 0.001 0.000 2.617 120 I HA -0.187 3.982 4.170 -0.003 0.000 0.256 120 I C 1.796 177.912 176.117 -0.002 0.000 1.167 120 I CA 0.965 62.263 61.300 -0.003 0.000 1.469 120 I CB 0.133 38.131 38.000 -0.004 0.000 1.098 120 I HN 0.121 nan 8.210 nan 0.000 0.436 121 I N 0.971 121.543 120.570 0.003 0.000 2.127 121 I HA -0.367 3.801 4.170 -0.003 0.000 0.241 121 I C 2.520 178.637 176.117 0.001 0.000 1.075 121 I CA 1.929 63.231 61.300 0.003 0.000 1.334 121 I CB -0.489 37.516 38.000 0.007 0.000 1.040 121 I HN 0.327 nan 8.210 nan 0.000 0.405 122 E N 1.262 121.462 120.200 0.000 0.000 2.017 122 E HA -0.266 4.082 4.350 -0.003 0.000 0.193 122 E C 2.240 178.838 176.600 -0.003 0.000 0.997 122 E CA 1.519 57.919 56.400 -0.001 0.000 0.804 122 E CB -0.146 29.553 29.700 -0.001 0.000 0.757 122 E HN 0.464 nan 8.360 nan 0.000 0.448 123 A N 0.485 123.303 122.820 -0.004 0.000 2.067 123 A HA -0.069 4.249 4.320 -0.003 0.000 0.219 123 A C 1.810 179.388 177.584 -0.009 0.000 1.158 123 A CA 0.917 52.950 52.037 -0.006 0.000 0.661 123 A CB -0.068 18.928 19.000 -0.006 0.000 0.801 123 A HN 0.097 nan 8.150 nan 0.000 0.452 124 R N -0.623 119.871 120.500 -0.011 0.000 2.577 124 R HA 0.199 4.537 4.340 -0.003 0.000 0.344 124 R C -0.615 175.678 176.300 -0.011 0.000 1.037 124 R CA 0.006 56.097 56.100 -0.015 0.000 1.102 124 R CB -0.460 29.826 30.300 -0.024 0.000 1.313 124 R HN 0.649 nan 8.270 nan 0.000 0.561 125 E N 1.439 121.635 120.200 -0.006 0.000 2.199 125 E HA -0.202 4.146 4.350 -0.003 0.000 0.208 125 E C -0.690 175.912 176.600 0.002 0.000 1.310 125 E CA 0.311 56.710 56.400 -0.001 0.000 0.709 125 E CB -1.087 28.612 29.700 -0.001 0.000 1.127 125 E HN 0.303 nan 8.360 nan 0.000 0.354 126 L N 1.397 122.622 121.223 0.002 0.000 2.360 126 L HA 0.167 4.505 4.340 -0.003 0.000 0.276 126 L C 0.743 177.623 176.870 0.017 0.000 1.121 126 L CA 0.279 55.124 54.840 0.008 0.000 0.845 126 L CB 0.435 42.497 42.059 0.005 0.000 1.143 126 L HN 0.133 nan 8.230 nan 0.000 0.452 127 E N 3.183 123.401 120.200 0.030 0.000 2.130 127 E HA 0.205 4.553 4.350 -0.003 0.000 0.284 127 E C -0.748 175.880 176.600 0.047 0.000 1.018 127 E CA -0.374 56.050 56.400 0.040 0.000 0.817 127 E CB 0.999 30.739 29.700 0.066 0.000 1.078 127 E HN 0.452 nan 8.360 nan 0.000 0.396 128 E N 1.934 122.154 120.200 0.033 0.000 2.316 128 E HA 0.211 4.559 4.350 -0.003 0.000 0.275 128 E C -0.816 175.811 176.600 0.046 0.000 1.029 128 E CA -0.221 56.199 56.400 0.032 0.000 0.871 128 E CB 1.197 30.907 29.700 0.017 0.000 1.022 128 E HN 0.145 nan 8.360 nan 0.000 0.418 129 V N 2.709 122.657 119.914 0.056 0.000 2.525 129 V HA 0.202 4.320 4.120 -0.003 0.000 0.299 129 V C -0.258 175.857 176.094 0.036 0.000 1.034 129 V CA -0.650 61.696 62.300 0.078 0.000 0.863 129 V CB 1.875 33.783 31.823 0.141 0.000 0.999 129 V HN 0.581 nan 8.190 nan 0.000 0.423 130 S N 3.904 119.610 115.700 0.010 0.000 2.525 130 S HA 0.547 5.015 4.470 -0.003 0.000 0.290 130 S C 0.921 175.494 174.600 -0.045 0.000 1.152 130 S CA -0.703 57.470 58.200 -0.044 0.000 1.072 130 S CB 1.168 64.314 63.200 -0.089 0.000 1.027 130 S HN 0.720 nan 8.310 nan 0.000 0.500 131 I N 1.835 122.354 120.570 -0.084 0.000 3.684 131 I HA 0.556 4.724 4.170 -0.003 0.000 0.304 131 I C 0.784 176.822 176.117 -0.132 0.000 1.278 131 I CA -0.023 61.248 61.300 -0.048 0.000 1.272 131 I CB -0.491 37.530 38.000 0.036 0.000 1.029 131 I HN 0.684 nan 8.210 nan 0.000 0.458 132 G N 0.818 109.405 108.800 -0.355 0.000 2.350 132 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.304 132 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.304 132 G C -1.733 172.747 174.900 -0.700 0.000 1.421 132 G CA -0.704 44.133 45.100 -0.438 0.000 0.934 132 G HN 0.069 nan 8.290 nan 0.000 0.632 133 D N 1.252 121.454 120.400 -0.330 0.000 2.688 133 D HA 0.417 5.056 4.640 -0.003 0.000 0.228 133 D C -0.300 175.959 176.300 -0.070 0.000 1.116 133 D CA 0.783 54.672 54.000 -0.185 0.000 1.023 133 D CB -0.586 40.186 40.800 -0.047 0.000 1.100 133 D HN 0.457 nan 8.370 nan 0.000 0.487 134 Y N -1.705 118.591 120.300 -0.006 0.000 2.597 134 Y HA 0.504 5.053 4.550 -0.002 0.000 0.340 134 Y C -0.623 175.276 175.900 -0.003 0.000 1.097 134 Y CA -1.600 56.496 58.100 -0.007 0.000 1.037 134 Y CB 1.048 39.500 38.460 -0.013 0.000 1.305 134 Y HN -0.228 nan 8.280 nan 0.000 0.463 135 I N 3.714 124.380 120.570 0.160 0.000 2.385 135 I HA 0.401 4.569 4.170 -0.003 0.000 0.294 135 I C -0.187 176.004 176.117 0.124 0.000 0.988 135 I CA -0.740 60.616 61.300 0.092 0.000 1.265 135 I CB 1.027 39.060 38.000 0.055 0.000 1.388 135 I HN 0.642 nan 8.210 nan 0.000 0.480 136 L N 3.943 125.220 121.223 0.090 0.000 2.304 136 L HA 0.397 4.736 4.340 -0.003 0.000 0.268 136 L C 1.472 178.356 176.870 0.023 0.000 1.010 136 L CA -0.500 54.385 54.840 0.074 0.000 0.813 136 L CB 1.685 43.799 42.059 0.091 0.000 1.315 136 L HN 0.683 nan 8.230 nan 0.000 0.445 137 S N -0.914 114.785 115.700 -0.003 0.000 2.474 137 S HA 0.164 4.632 4.470 -0.003 0.000 0.235 137 S C 0.632 175.197 174.600 -0.058 0.000 0.997 137 S CA 0.444 58.622 58.200 -0.037 0.000 0.949 137 S CB -0.253 62.906 63.200 -0.068 0.000 0.766 137 S HN 0.921 nan 8.310 nan 0.000 0.517 138 G N -1.251 107.526 108.800 -0.039 0.000 2.451 138 G HA2 0.479 4.438 3.960 -0.003 0.000 0.292 138 G HA3 0.479 4.438 3.960 -0.003 0.000 0.292 138 G C 0.356 175.263 174.900 0.011 0.000 1.427 138 G CA -0.261 44.817 45.100 -0.038 0.000 0.792 138 G HN 0.263 nan 8.290 nan 0.000 0.498 139 G N -0.640 108.180 108.800 0.033 0.000 2.470 139 G HA2 0.017 3.975 3.960 -0.003 0.000 0.220 139 G HA3 0.017 3.975 3.960 -0.003 0.000 0.220 139 G C 1.201 176.174 174.900 0.121 0.000 1.121 139 G CA 1.654 46.794 45.100 0.067 0.000 0.766 139 G HN 0.600 nan 8.290 nan 0.000 0.553 140 E N 0.398 120.688 120.200 0.150 0.000 2.085 140 E HA -0.085 4.263 4.350 -0.003 0.000 0.194 140 E C 2.743 179.419 176.600 0.126 0.000 0.994 140 E CA 1.562 58.101 56.400 0.233 0.000 0.801 140 E CB -0.578 29.206 29.700 0.141 0.000 0.743 140 E HN 0.311 nan 8.360 nan 0.000 0.453 141 T N 0.398 114.991 114.554 0.065 0.000 2.652 141 T HA -0.218 4.130 4.350 -0.003 0.000 0.267 141 T C 1.940 176.712 174.700 0.119 0.000 1.039 141 T CA 1.613 63.757 62.100 0.073 0.000 1.153 141 T CB -0.466 68.439 68.868 0.061 0.000 0.863 141 T HN 0.322 nan 8.240 nan 0.000 0.428 142 A N 1.176 124.063 122.820 0.110 0.000 1.969 142 A HA 0.215 4.533 4.320 -0.003 0.000 0.218 142 A C 2.598 180.254 177.584 0.120 0.000 1.169 142 A CA 1.733 53.834 52.037 0.106 0.000 0.635 142 A CB -0.959 18.083 19.000 0.070 0.000 0.810 142 A HN 0.513 nan 8.150 nan 0.000 0.445 143 A N -0.010 122.904 122.820 0.157 0.000 1.873 143 A HA -0.030 4.288 4.320 -0.003 0.000 0.215 143 A C 2.128 179.828 177.584 0.194 0.000 1.186 143 A CA 1.423 53.571 52.037 0.185 0.000 0.616 143 A CB -0.657 18.502 19.000 0.266 0.000 0.823 143 A HN 0.459 nan 8.150 nan 0.000 0.442 144 L N -0.419 120.930 121.223 0.210 0.000 2.043 144 L HA -0.212 4.126 4.340 -0.003 0.000 0.212 144 L C 2.521 179.481 176.870 0.149 0.000 1.075 144 L CA 1.306 56.199 54.840 0.089 0.000 0.752 144 L CB -0.607 41.440 42.059 -0.020 0.000 0.891 144 L HN 0.261 nan 8.230 nan 0.000 0.432 145 V N -0.517 119.514 119.914 0.194 0.000 2.358 145 V HA -0.260 3.859 4.120 -0.003 0.000 0.246 145 V C 2.313 178.460 176.094 0.088 0.000 1.047 145 V CA 1.408 63.814 62.300 0.177 0.000 1.035 145 V CB -0.386 31.524 31.823 0.145 0.000 0.658 145 V HN 0.298 nan 8.190 nan 0.000 0.452 146 L N -0.236 121.023 121.223 0.059 0.000 2.017 146 L HA -0.138 4.200 4.340 -0.003 0.000 0.208 146 L C 2.195 179.040 176.870 -0.042 0.000 1.073 146 L CA 1.866 56.708 54.840 0.002 0.000 0.745 146 L CB -0.710 41.350 42.059 0.001 0.000 0.894 146 L HN 0.197 nan 8.230 nan 0.000 0.432 147 L N -0.705 120.501 121.223 -0.028 0.000 2.017 147 L HA -0.249 4.090 4.340 -0.003 0.000 0.208 147 L C 2.333 179.076 176.870 -0.212 0.000 1.073 147 L CA 1.687 56.454 54.840 -0.123 0.000 0.745 147 L CB -0.744 41.270 42.059 -0.076 0.000 0.894 147 L HN 0.346 nan 8.230 nan 0.000 0.432 148 D N 0.188 120.537 120.400 -0.084 0.000 2.126 148 D HA -0.251 4.387 4.640 -0.003 0.000 0.190 148 D C 2.062 178.315 176.300 -0.079 0.000 1.001 148 D CA 1.727 55.718 54.000 -0.015 0.000 0.841 148 D CB 0.067 40.994 40.800 0.212 0.000 0.949 148 D HN 0.284 nan 8.370 nan 0.000 0.446 149 A N -0.816 121.967 122.820 -0.061 0.000 2.121 149 A HA 0.001 4.320 4.320 -0.003 0.000 0.218 149 A C 2.265 179.761 177.584 -0.147 0.000 1.154 149 A CA 0.777 52.770 52.037 -0.073 0.000 0.679 149 A CB -0.454 18.526 19.000 -0.033 0.000 0.795 149 A HN 0.393 nan 8.150 nan 0.000 0.458 150 I N -1.567 118.865 120.570 -0.230 0.000 2.499 150 I HA -0.086 4.082 4.170 -0.003 0.000 0.243 150 I C 2.262 178.102 176.117 -0.462 0.000 1.085 150 I CA 0.505 61.594 61.300 -0.352 0.000 1.422 150 I CB -0.358 37.381 38.000 -0.436 0.000 1.165 150 I HN 0.076 nan 8.210 nan 0.000 0.440 151 V N 1.270 120.843 119.914 -0.568 0.000 2.324 151 V HA -0.341 3.777 4.120 -0.003 0.000 0.250 151 V C 2.639 178.485 176.094 -0.414 0.000 1.060 151 V CA 1.976 63.858 62.300 -0.697 0.000 1.042 151 V CB -0.841 30.373 31.823 -1.016 0.000 0.650 151 V HN 0.398 nan 8.190 nan 0.000 0.450 152 R N -0.269 120.060 120.500 -0.286 0.000 2.133 152 R HA -0.185 4.153 4.340 -0.003 0.000 0.247 152 R C 1.870 178.082 176.300 -0.146 0.000 1.151 152 R CA 1.687 57.688 56.100 -0.165 0.000 0.971 152 R CB -0.247 29.986 30.300 -0.113 0.000 0.866 152 R HN 0.495 nan 8.270 nan 0.000 0.447 153 L N 1.254 122.370 121.223 -0.178 0.000 2.612 153 L HA 0.168 4.506 4.340 -0.003 0.000 0.230 153 L C 0.228 177.012 176.870 -0.144 0.000 1.140 153 L CA -0.263 54.494 54.840 -0.139 0.000 0.896 153 L CB 0.089 42.072 42.059 -0.128 0.000 1.065 153 L HN 0.072 nan 8.230 nan 0.000 0.447 154 L N 1.099 122.215 121.223 -0.179 0.000 2.349 154 L HA 0.262 4.600 4.340 -0.003 0.000 0.275 154 L C -1.837 174.999 176.870 -0.057 0.000 1.115 154 L CA -1.992 52.767 54.840 -0.136 0.000 0.820 154 L CB 0.177 42.135 42.059 -0.168 0.000 1.135 154 L HN -0.159 nan 8.230 nan 0.000 0.445 155 P HA 0.092 nan 4.420 nan 0.000 0.258 155 P C 0.315 177.625 177.300 0.017 0.000 1.187 155 P CA 0.687 63.787 63.100 0.001 0.000 0.767 155 P CB 0.306 32.015 31.700 0.015 0.000 0.770 166 C N 2.444 121.697 119.300 -0.078 0.000 3.094 166 C HA 0.587 5.045 4.460 -0.003 0.000 0.414 166 C C -1.667 173.216 174.990 -0.179 0.000 0.993 166 C CA -0.893 58.065 59.018 -0.100 0.000 1.217 166 C CB 1.390 29.092 27.740 -0.062 0.000 1.603 166 C HN 0.478 nan 8.230 nan 0.000 0.564 167 E N 1.878 121.889 120.200 -0.316 0.000 2.343 167 E HA 0.187 4.535 4.350 -0.003 0.000 0.269 167 E C 1.178 177.492 176.600 -0.477 0.000 1.047 167 E CA 0.311 56.377 56.400 -0.557 0.000 0.874 167 E CB 1.607 30.579 29.700 -1.214 0.000 1.033 167 E HN 0.840 nan 8.360 nan 0.000 0.409 168 S N 2.299 117.780 115.700 -0.365 0.000 2.383 168 S HA -0.227 4.241 4.470 -0.003 0.000 0.229 168 S C 1.881 176.410 174.600 -0.119 0.000 1.030 168 S CA 1.556 59.649 58.200 -0.180 0.000 1.002 168 S CB -0.771 62.371 63.200 -0.097 0.000 0.829 168 S HN 0.610 nan 8.310 nan 0.000 0.467 169 F N 1.827 121.772 119.950 -0.007 0.000 2.333 169 F HA 0.182 4.706 4.527 -0.005 0.000 0.300 169 F C 1.992 177.802 175.800 0.017 0.000 1.083 169 F CA 0.800 58.799 58.000 -0.001 0.000 1.395 169 F CB -0.753 38.244 39.000 -0.005 0.000 1.056 169 F HN 0.182 nan 8.300 nan 0.000 0.529 170 E N 0.770 121.006 120.200 0.060 0.000 2.338 170 E HA -0.113 4.235 4.350 -0.003 0.000 0.197 170 E C 1.129 177.780 176.600 0.085 0.000 1.007 170 E CA 0.717 57.191 56.400 0.123 0.000 0.849 170 E CB -0.335 29.365 29.700 0.001 0.000 0.774 170 E HN 0.582 nan 8.360 nan 0.000 0.506 171 N N -0.118 118.618 118.700 0.060 0.000 2.336 171 N HA 0.001 4.739 4.740 -0.003 0.000 0.189 171 N C 0.990 176.599 175.510 0.166 0.000 1.113 171 N CA 0.834 53.942 53.050 0.097 0.000 0.858 171 N CB 1.383 39.919 38.487 0.082 0.000 0.970 171 N HN 0.262 nan 8.380 nan 0.000 0.471 172 G N 0.839 109.729 108.800 0.150 0.000 2.144 172 G HA2 -0.200 3.759 3.960 -0.003 0.000 0.218 172 G HA3 -0.200 3.759 3.960 -0.003 0.000 0.218 172 G C -0.268 174.654 174.900 0.035 0.000 0.988 172 G CA -0.337 44.853 45.100 0.150 0.000 0.659 172 G HN 0.218 nan 8.290 nan 0.000 0.522 173 L N 0.623 121.849 121.223 0.006 0.000 2.410 173 L HA 0.572 4.910 4.340 -0.003 0.000 0.270 173 L C 0.743 177.618 176.870 0.008 0.000 0.983 173 L CA -1.055 53.738 54.840 -0.078 0.000 0.822 173 L CB 1.875 43.818 42.059 -0.193 0.000 1.285 173 L HN 0.016 nan 8.230 nan 0.000 0.409 174 L N 1.953 123.176 121.223 0.000 0.000 2.472 174 L HA 0.233 4.572 4.340 -0.003 0.000 0.260 174 L C 0.610 177.459 176.870 -0.035 0.000 1.209 174 L CA -0.625 54.223 54.840 0.012 0.000 0.817 174 L CB 0.347 42.400 42.059 -0.010 0.000 1.106 174 L HN 0.501 nan 8.230 nan 0.000 0.479 175 E N 0.871 121.030 120.200 -0.069 0.000 2.373 175 E HA 0.064 4.413 4.350 -0.003 0.000 0.267 175 E C -0.285 176.195 176.600 -0.201 0.000 1.032 175 E CA -0.180 56.108 56.400 -0.186 0.000 0.889 175 E CB 0.533 30.081 29.700 -0.254 0.000 0.984 175 E HN 0.401 nan 8.360 nan 0.000 0.425 176 H N 1.257 120.306 119.070 -0.034 0.000 2.836 176 H HA 0.209 4.763 4.556 -0.003 0.000 0.368 176 H C -2.116 173.198 175.328 -0.024 0.000 1.164 176 H CA -1.603 54.419 56.048 -0.043 0.000 1.425 176 H CB -0.888 28.876 29.762 0.004 0.000 1.414 176 H HN 0.154 nan 8.280 nan 0.000 0.614 177 P HA 0.054 nan 4.420 nan 0.000 0.268 177 P C -0.419 176.903 177.300 0.038 0.000 1.208 177 P CA 0.078 63.178 63.100 0.001 0.000 0.777 177 P CB 0.682 32.438 31.700 0.094 0.000 0.875 178 Q N 0.810 120.435 119.800 -0.291 0.000 2.372 178 Q HA 0.553 4.892 4.340 -0.003 0.000 0.273 178 Q C -1.721 173.951 176.000 -0.547 0.000 1.078 178 Q CA -0.495 55.186 55.803 -0.203 0.000 0.806 178 Q CB 1.381 30.042 28.738 -0.130 0.000 1.332 178 Q HN 0.349 nan 8.270 nan 0.000 0.435 179 Y N 0.030 120.372 120.300 0.070 0.000 2.524 179 Y HA 0.763 5.311 4.550 -0.003 0.000 0.347 179 Y C 0.110 176.017 175.900 0.011 0.000 1.005 179 Y CA -0.726 57.393 58.100 0.033 0.000 1.025 179 Y CB 2.759 41.239 38.460 0.033 0.000 1.275 179 Y HN 0.646 nan 8.280 nan 0.000 0.460 180 T N 0.628 115.267 114.554 0.140 0.000 2.654 180 T HA 0.467 4.816 4.350 -0.003 0.000 0.289 180 T C -1.017 173.722 174.700 0.065 0.000 1.062 180 T CA -1.041 61.106 62.100 0.078 0.000 1.041 180 T CB 1.053 69.939 68.868 0.030 0.000 1.417 180 T HN 0.792 nan 8.240 nan 0.000 0.510 181 R N 1.288 121.811 120.500 0.038 0.000 2.738 181 R HA 0.490 4.828 4.340 -0.003 0.000 0.268 181 R C -2.091 174.225 176.300 0.026 0.000 1.062 181 R CA -0.976 55.145 56.100 0.035 0.000 1.158 181 R CB -0.595 29.720 30.300 0.025 0.000 1.046 181 R HN 0.409 nan 8.270 nan 0.000 0.493 182 P HA 0.084 nan 4.420 nan 0.000 0.274 182 P C -0.093 177.252 177.300 0.076 0.000 1.237 182 P CA -0.285 62.855 63.100 0.067 0.000 0.793 182 P CB 1.174 32.934 31.700 0.100 0.000 0.977 183 A N 1.938 124.789 122.820 0.051 0.000 2.024 183 A HA 0.034 4.352 4.320 -0.003 0.000 0.220 183 A C 0.884 178.494 177.584 0.044 0.000 1.164 183 A CA 1.239 53.295 52.037 0.032 0.000 0.643 183 A CB -0.406 18.599 19.000 0.009 0.000 0.806 183 A HN 0.413 nan 8.150 nan 0.000 0.451 184 V N -0.914 119.044 119.914 0.074 0.000 2.612 184 V HA 0.472 4.590 4.120 -0.003 0.000 0.301 184 V C -1.406 174.782 176.094 0.157 0.000 1.059 184 V CA -0.492 61.859 62.300 0.086 0.000 0.886 184 V CB 1.558 33.401 31.823 0.033 0.000 1.007 184 V HN 0.344 nan 8.190 nan 0.000 0.426 185 F N 3.776 123.738 119.950 0.021 0.000 2.507 185 F HA 0.550 5.077 4.527 -0.001 0.000 0.328 185 F C 0.700 176.513 175.800 0.021 0.000 1.136 185 F CA -0.468 57.546 58.000 0.023 0.000 0.930 185 F CB 1.305 40.326 39.000 0.035 0.000 1.166 185 F HN 0.766 nan 8.300 nan 0.000 0.436 186 E N 4.422 124.248 120.200 -0.625 0.000 2.228 186 E HA -0.247 4.101 4.350 -0.003 0.000 0.213 186 E C 1.129 177.602 176.600 -0.211 0.000 1.282 186 E CA 0.863 56.964 56.400 -0.500 0.000 0.707 186 E CB -1.322 27.939 29.700 -0.731 0.000 1.150 186 E HN 1.313 nan 8.360 nan 0.000 0.362 187 G N 0.293 109.024 108.800 -0.115 0.000 2.189 187 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.267 187 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.267 187 G C 0.207 175.101 174.900 -0.009 0.000 0.975 187 G CA 0.771 45.840 45.100 -0.051 0.000 0.644 187 G HN 0.356 nan 8.290 nan 0.000 0.537 188 R N 0.443 120.958 120.500 0.024 0.000 2.255 188 R HA 0.560 4.899 4.340 -0.003 0.000 0.326 188 R C 0.578 176.931 176.300 0.088 0.000 0.986 188 R CA 0.055 56.202 56.100 0.079 0.000 0.847 188 R CB 1.554 31.946 30.300 0.152 0.000 1.111 188 R HN 0.256 nan 8.270 nan 0.000 0.452 189 G N 2.688 111.508 108.800 0.033 0.000 2.417 189 G HA2 0.440 4.398 3.960 -0.003 0.000 0.334 189 G HA3 0.440 4.398 3.960 -0.003 0.000 0.334 189 G C -0.024 174.827 174.900 -0.082 0.000 1.150 189 G CA -0.950 44.146 45.100 -0.007 0.000 0.923 189 G HN 0.470 nan 8.290 nan 0.000 0.485 190 I N 2.095 122.587 120.570 -0.130 0.000 2.668 190 I HA 0.050 4.218 4.170 -0.003 0.000 0.285 190 I C -1.647 174.215 176.117 -0.424 0.000 1.168 190 I CA -1.002 60.090 61.300 -0.347 0.000 1.424 190 I CB 0.883 38.750 38.000 -0.222 0.000 1.377 190 I HN 0.185 nan 8.210 nan 0.000 0.560 191 P HA -0.006 nan 4.420 nan 0.000 0.258 191 P C -2.052 174.960 177.300 -0.481 0.000 1.172 191 P CA -0.797 61.989 63.100 -0.522 0.000 0.762 191 P CB 0.008 31.281 31.700 -0.711 0.000 0.764 192 P HA -0.150 nan 4.420 nan 0.000 0.219 192 P C 1.468 178.603 177.300 -0.274 0.000 1.146 192 P CA 0.609 63.560 63.100 -0.248 0.000 0.808 192 P CB 0.027 31.627 31.700 -0.167 0.000 0.779 193 V N -0.448 119.236 119.914 -0.383 0.000 2.469 193 V HA -0.217 3.901 4.120 -0.003 0.000 0.251 193 V C 1.860 177.736 176.094 -0.363 0.000 1.064 193 V CA 1.713 63.788 62.300 -0.375 0.000 1.066 193 V CB -1.006 30.507 31.823 -0.516 0.000 0.667 193 V HN 0.030 nan 8.190 nan 0.000 0.461 194 L N 0.580 121.532 121.223 -0.452 0.000 2.291 194 L HA -0.023 4.315 4.340 -0.003 0.000 0.214 194 L C 2.095 178.837 176.870 -0.212 0.000 1.120 194 L CA 1.645 56.289 54.840 -0.326 0.000 0.799 194 L CB -0.625 41.232 42.059 -0.337 0.000 0.925 194 L HN 0.580 nan 8.230 nan 0.000 0.446 195 T N -5.042 109.392 114.554 -0.199 0.000 3.134 195 T HA 0.061 4.409 4.350 -0.003 0.000 0.260 195 T C 1.584 176.217 174.700 -0.111 0.000 1.027 195 T CA 0.364 62.382 62.100 -0.135 0.000 0.913 195 T CB 0.215 69.012 68.868 -0.119 0.000 1.046 195 T HN 0.280 nan 8.240 nan 0.000 0.553 196 S N 0.921 116.550 115.700 -0.118 0.000 2.470 196 S HA 0.358 4.827 4.470 -0.003 0.000 0.225 196 S C 2.212 176.784 174.600 -0.046 0.000 1.006 196 S CA 0.600 58.759 58.200 -0.068 0.000 0.934 196 S CB -0.746 62.430 63.200 -0.039 0.000 0.778 196 S HN 1.086 nan 8.310 nan 0.000 0.517 197 G N 1.042 109.782 108.800 -0.101 0.000 2.184 197 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.264 197 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.264 197 G C 0.051 174.924 174.900 -0.044 0.000 0.975 197 G CA 0.567 45.591 45.100 -0.127 0.000 0.642 197 G HN 0.834 nan 8.290 nan 0.000 0.536 198 H N 0.208 119.212 119.070 -0.110 0.000 3.014 198 H HA 0.406 4.960 4.556 -0.003 0.000 0.266 198 H C 1.865 177.184 175.328 -0.016 0.000 1.455 198 H CA -0.373 55.670 56.048 -0.009 0.000 1.402 198 H CB 0.199 29.951 29.762 -0.015 0.000 1.626 198 H HN 0.466 nan 8.280 nan 0.000 0.520 199 H N 3.507 122.651 119.070 0.124 0.000 2.319 199 H HA -0.216 4.338 4.556 -0.003 0.000 0.297 199 H C 2.391 177.695 175.328 -0.041 0.000 1.097 199 H CA 2.588 58.653 56.048 0.028 0.000 1.285 199 H CB 0.070 29.858 29.762 0.043 0.000 1.368 199 H HN 0.690 nan 8.280 nan 0.000 0.495 200 K N 1.035 121.472 120.400 0.062 0.000 2.026 200 K HA 0.058 4.377 4.320 -0.003 0.000 0.208 200 K C 2.512 178.997 176.600 -0.193 0.000 1.048 200 K CA 1.400 57.654 56.287 -0.055 0.000 0.929 200 K CB -1.251 31.244 32.500 -0.010 0.000 0.713 200 K HN 0.451 nan 8.250 nan 0.000 0.439 201 A N 0.949 123.463 122.820 -0.510 0.000 1.902 201 A HA -0.020 4.298 4.320 -0.003 0.000 0.217 201 A C 2.465 179.980 177.584 -0.116 0.000 1.181 201 A CA 1.633 53.452 52.037 -0.362 0.000 0.623 201 A CB -0.425 18.262 19.000 -0.522 0.000 0.818 201 A HN 0.519 nan 8.150 nan 0.000 0.443 202 I N -0.185 120.309 120.570 -0.126 0.000 2.118 202 I HA -0.350 3.818 4.170 -0.003 0.000 0.241 202 I C 2.994 179.137 176.117 0.043 0.000 1.070 202 I CA 1.378 62.650 61.300 -0.047 0.000 1.327 202 I CB -0.394 37.541 38.000 -0.108 0.000 1.034 202 I HN 0.372 nan 8.210 nan 0.000 0.405 203 A N 0.735 123.560 122.820 0.007 0.000 1.898 203 A HA -0.204 4.114 4.320 -0.003 0.000 0.216 203 A C 2.075 179.679 177.584 0.033 0.000 1.181 203 A CA 1.866 53.910 52.037 0.012 0.000 0.620 203 A CB -0.707 18.303 19.000 0.018 0.000 0.819 203 A HN 0.413 nan 8.150 nan 0.000 0.442 204 N N -0.957 117.765 118.700 0.038 0.000 2.018 204 N HA -0.240 4.498 4.740 -0.003 0.000 0.196 204 N C 1.411 176.976 175.510 0.091 0.000 1.043 204 N CA 1.771 54.852 53.050 0.052 0.000 0.856 204 N CB -0.788 37.720 38.487 0.036 0.000 1.042 204 N HN 0.756 nan 8.380 nan 0.000 0.423 205 W N 2.189 123.455 121.300 -0.057 0.000 2.318 205 W HA -0.153 4.504 4.660 -0.005 0.000 0.313 205 W C 2.474 178.977 176.519 -0.026 0.000 1.221 205 W CA 1.739 59.061 57.345 -0.039 0.000 1.266 205 W CB -0.230 29.201 29.460 -0.050 0.000 1.150 205 W HN 0.033 nan 8.180 nan 0.000 0.496 206 R N -0.456 120.128 120.500 0.141 0.000 2.096 206 R HA -0.213 4.125 4.340 -0.003 0.000 0.235 206 R C 2.366 178.615 176.300 -0.085 0.000 1.127 206 R CA 1.768 57.845 56.100 -0.038 0.000 0.968 206 R CB -0.717 29.460 30.300 -0.205 0.000 0.861 206 R HN 0.380 nan 8.270 nan 0.000 0.440 207 Q N 0.399 120.172 119.800 -0.046 0.000 2.079 207 Q HA -0.224 4.115 4.340 -0.003 0.000 0.200 207 Q C 2.368 178.331 176.000 -0.062 0.000 0.974 207 Q CA 1.991 57.781 55.803 -0.022 0.000 0.840 207 Q CB 0.064 28.817 28.738 0.025 0.000 0.898 207 Q HN 0.440 nan 8.270 nan 0.000 0.430 208 Q N 0.204 119.936 119.800 -0.113 0.000 2.123 208 Q HA -0.148 4.190 4.340 -0.003 0.000 0.199 208 Q C 1.798 177.670 176.000 -0.212 0.000 0.966 208 Q CA 1.351 57.075 55.803 -0.131 0.000 0.845 208 Q CB -0.481 28.179 28.738 -0.131 0.000 0.907 208 Q HN 0.414 nan 8.270 nan 0.000 0.439 209 Q N -0.142 119.444 119.800 -0.357 0.000 2.084 209 Q HA -0.004 4.334 4.340 -0.003 0.000 0.202 209 Q C 2.399 178.275 176.000 -0.208 0.000 0.978 209 Q CA 1.769 57.349 55.803 -0.372 0.000 0.844 209 Q CB -0.670 27.708 28.738 -0.600 0.000 0.898 209 Q HN 0.733 nan 8.270 nan 0.000 0.426 210 A N 1.191 123.924 122.820 -0.144 0.000 1.873 210 A HA -0.201 4.117 4.320 -0.003 0.000 0.215 210 A C 2.048 179.562 177.584 -0.118 0.000 1.186 210 A CA 1.524 53.504 52.037 -0.095 0.000 0.616 210 A CB -0.467 18.510 19.000 -0.038 0.000 0.823 210 A HN 0.392 nan 8.150 nan 0.000 0.442 211 E N -0.534 119.604 120.200 -0.104 0.000 2.058 211 E HA -0.172 4.177 4.350 -0.003 0.000 0.194 211 E C 2.348 178.829 176.600 -0.199 0.000 0.997 211 E CA 1.380 57.748 56.400 -0.053 0.000 0.801 211 E CB -0.207 29.540 29.700 0.079 0.000 0.746 211 E HN 0.613 nan 8.360 nan 0.000 0.450 212 S N 0.575 116.169 115.700 -0.176 0.000 2.370 212 S HA -0.175 4.293 4.470 -0.003 0.000 0.226 212 S C 2.020 176.499 174.600 -0.202 0.000 1.033 212 S CA 1.003 59.084 58.200 -0.199 0.000 1.011 212 S CB -0.177 62.930 63.200 -0.156 0.000 0.852 212 S HN 0.193 nan 8.310 nan 0.000 0.457 213 L N 1.498 122.622 121.223 -0.167 0.000 2.017 213 L HA -0.027 4.311 4.340 -0.003 0.000 0.208 213 L C 2.516 179.302 176.870 -0.140 0.000 1.073 213 L CA 2.499 57.258 54.840 -0.135 0.000 0.745 213 L CB -1.336 40.657 42.059 -0.109 0.000 0.894 213 L HN 0.333 nan 8.230 nan 0.000 0.432 214 T N -0.557 113.909 114.554 -0.147 0.000 2.708 214 T HA -0.240 4.108 4.350 -0.003 0.000 0.266 214 T C 1.936 176.519 174.700 -0.195 0.000 1.037 214 T CA 1.612 63.649 62.100 -0.106 0.000 1.146 214 T CB -0.364 68.499 68.868 -0.008 0.000 0.865 214 T HN 0.345 nan 8.240 nan 0.000 0.435 215 R N 1.245 121.432 120.500 -0.521 0.000 2.113 215 R HA -0.234 4.104 4.340 -0.003 0.000 0.244 215 R C 2.820 178.954 176.300 -0.276 0.000 1.142 215 R CA 2.394 58.093 56.100 -0.668 0.000 0.953 215 R CB -0.598 29.112 30.300 -0.983 0.000 0.860 215 R HN 0.529 nan 8.270 nan 0.000 0.438 216 Q N 0.781 120.452 119.800 -0.214 0.000 2.016 216 Q HA -0.149 4.189 4.340 -0.003 0.000 0.200 216 Q C 2.085 178.033 176.000 -0.087 0.000 0.978 216 Q CA 1.709 57.436 55.803 -0.127 0.000 0.833 216 Q CB -0.550 28.122 28.738 -0.109 0.000 0.895 216 Q HN 0.593 nan 8.270 nan 0.000 0.427 217 R N -1.305 119.146 120.500 -0.083 0.000 2.206 217 R HA 0.087 4.425 4.340 -0.003 0.000 0.198 217 R C 0.336 176.614 176.300 -0.038 0.000 0.986 217 R CA 0.205 56.272 56.100 -0.056 0.000 1.029 217 R CB 0.730 30.996 30.300 -0.056 0.000 0.966 217 R HN 0.177 nan 8.270 nan 0.000 0.487 218 R N 0.366 120.848 120.500 -0.030 0.000 2.701 218 R HA 0.213 4.551 4.340 -0.003 0.000 0.281 218 R C -2.327 174.001 176.300 0.047 0.000 1.367 218 R CA -1.736 54.366 56.100 0.003 0.000 1.510 218 R CB 1.369 31.673 30.300 0.007 0.000 1.306 218 R HN 0.175 nan 8.270 nan 0.000 0.682 219 P HA -0.207 nan 4.420 nan 0.000 0.220 219 P C 0.770 178.147 177.300 0.129 0.000 1.144 219 P CA 1.362 64.521 63.100 0.098 0.000 0.800 219 P CB 0.320 32.053 31.700 0.055 0.000 0.772 220 D N 0.315 120.764 120.400 0.081 0.000 2.084 220 D HA -0.148 4.490 4.640 -0.003 0.000 0.196 220 D C 2.167 178.521 176.300 0.089 0.000 0.985 220 D CA 0.960 55.001 54.000 0.069 0.000 0.826 220 D CB -1.194 39.629 40.800 0.037 0.000 0.978 220 D HN 0.183 nan 8.370 nan 0.000 0.456 221 L N -0.738 120.542 121.223 0.095 0.000 2.012 221 L HA -0.214 4.124 4.340 -0.003 0.000 0.210 221 L C 2.801 179.774 176.870 0.172 0.000 1.073 221 L CA 1.391 56.302 54.840 0.118 0.000 0.748 221 L CB -0.665 41.458 42.059 0.106 0.000 0.891 221 L HN 0.010 nan 8.230 nan 0.000 0.431 222 Y N 0.551 120.883 120.300 0.054 0.000 2.256 222 Y HA -0.273 4.275 4.550 -0.003 0.000 0.288 222 Y C 2.472 178.458 175.900 0.142 0.000 1.155 222 Y CA 1.093 59.250 58.100 0.095 0.000 1.203 222 Y CB -0.282 38.209 38.460 0.051 0.000 0.980 222 Y HN 0.136 nan 8.280 nan 0.000 0.530 223 A N -0.306 122.595 122.820 0.135 0.000 1.933 223 A HA -0.186 4.132 4.320 -0.003 0.000 0.218 223 A C 2.239 179.830 177.584 0.013 0.000 1.175 223 A CA 1.674 53.742 52.037 0.050 0.000 0.628 223 A CB -1.099 17.939 19.000 0.064 0.000 0.814 223 A HN 0.571 nan 8.150 nan 0.000 0.444 224 L N -2.143 119.109 121.223 0.048 0.000 2.217 224 L HA -0.062 4.277 4.340 -0.003 0.000 0.211 224 L C 2.305 179.203 176.870 0.047 0.000 1.107 224 L CA 1.484 56.349 54.840 0.042 0.000 0.783 224 L CB -0.347 41.751 42.059 0.065 0.000 0.919 224 L HN 0.478 nan 8.230 nan 0.000 0.442 225 Y N 0.620 120.857 120.300 -0.105 0.000 2.181 225 Y HA -0.232 4.317 4.550 -0.002 0.000 0.288 225 Y C 2.322 178.097 175.900 -0.208 0.000 1.146 225 Y CA 1.906 59.909 58.100 -0.162 0.000 1.164 225 Y CB -0.242 38.070 38.460 -0.247 0.000 0.982 225 Y HN 0.324 nan 8.280 nan 0.000 0.515 226 N N 0.242 118.787 118.700 -0.259 0.000 2.300 226 N HA -0.094 4.644 4.740 -0.003 0.000 0.179 226 N C 1.721 177.118 175.510 -0.187 0.000 1.016 226 N CA 1.524 54.396 53.050 -0.296 0.000 0.876 226 N CB -0.386 37.963 38.487 -0.230 0.000 0.979 226 N HN 0.420 nan 8.380 nan 0.000 0.432 227 K N 1.211 121.540 120.400 -0.117 0.000 2.664 227 K HA -0.043 4.275 4.320 -0.003 0.000 0.193 227 K C 0.353 176.900 176.600 -0.089 0.000 1.028 227 K CA 0.649 56.889 56.287 -0.078 0.000 1.005 227 K CB -1.231 31.245 32.500 -0.040 0.000 0.815 227 K HN 0.721 nan 8.250 nan 0.000 0.496 228 N N 0.000 118.614 118.700 -0.143 0.000 1.763 228 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 228 N CA 0.000 52.965 53.050 -0.142 0.000 0.885 228 N CB 0.000 38.426 38.487 -0.101 0.000 1.341 228 N HN 0.000 nan 8.380 nan 0.000 0.667