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 1ow0_1_C DATA FIRST_RESID 6 DATA SEQUENCE PMPFISAKSS PVIPLDGSVK IQcQAIREAY LTQLMIIKNS TYREIGRRLK DATA SEQUENCE FWNETDPEFV IDHMDANKAG RYQcQYRIGH YRFRYSDTLE LVVTGLYGKP DATA SEQUENCE FLSADRGLVL MPGENISLTc SSAHIPFDRF SLAKEGELSL PQHQSGEHPA DATA SEQUENCE NFSLGPVDLN VSGIYRcYGW YNRSPYLWSF PSNALELVVT 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.327 177.300 0.045 0.000 1.155 6 P CA 0.000 63.122 63.100 0.037 0.000 0.800 6 P CB 0.000 31.721 31.700 0.036 0.000 0.726 7 M N -0.487 119.142 119.600 0.048 0.000 2.660 7 M HA 0.690 5.170 4.480 -0.000 0.000 0.281 7 M C -3.433 172.899 176.300 0.053 0.000 1.131 7 M CA -1.096 54.238 55.300 0.057 0.000 0.858 7 M CB 0.354 33.006 32.600 0.087 0.000 1.732 7 M HN -0.033 nan 8.290 nan 0.000 0.516 8 P HA 0.716 nan 4.420 nan 0.000 0.278 8 P C -0.636 176.708 177.300 0.075 0.000 1.238 8 P CA -0.363 62.718 63.100 -0.032 0.000 0.794 8 P CB 0.208 31.800 31.700 -0.180 0.000 0.955 9 F N 1.446 121.425 119.950 0.049 0.000 2.375 9 F HA 0.578 5.104 4.527 -0.000 0.000 0.313 9 F C 0.047 175.885 175.800 0.063 0.000 1.176 9 F CA -1.095 56.934 58.000 0.049 0.000 1.142 9 F CB 0.384 39.399 39.000 0.025 0.000 1.275 9 F HN 0.216 nan 8.300 nan 0.000 0.544 10 I N 2.171 123.017 120.570 0.459 0.000 2.787 10 I HA 0.405 4.575 4.170 -0.000 0.000 0.275 10 I C -0.192 176.083 176.117 0.263 0.000 1.371 10 I CA 0.008 61.471 61.300 0.272 0.000 0.949 10 I CB 0.070 38.143 38.000 0.122 0.000 1.407 10 I HN 1.059 nan 8.210 nan 0.000 0.557 11 S N 4.033 119.962 115.700 0.382 0.000 2.614 11 S HA 0.791 5.261 4.470 -0.000 0.000 0.265 11 S C 0.256 174.895 174.600 0.065 0.000 1.303 11 S CA -0.047 58.237 58.200 0.140 0.000 1.000 11 S CB 0.834 64.063 63.200 0.049 0.000 0.935 11 S HN 0.731 nan 8.310 nan 0.000 0.551 12 A N 1.003 123.821 122.820 -0.004 0.000 2.304 12 A HA 0.567 4.887 4.320 -0.000 0.000 0.314 12 A C 0.646 178.210 177.584 -0.034 0.000 1.187 12 A CA -0.651 51.362 52.037 -0.040 0.000 0.810 12 A CB 0.523 19.475 19.000 -0.081 0.000 1.183 12 A HN 0.778 nan 8.150 nan 0.000 0.487 13 K N 0.897 121.283 120.400 -0.023 0.000 2.439 13 K HA -0.004 4.316 4.320 -0.000 0.000 0.197 13 K C 0.941 177.521 176.600 -0.033 0.000 1.041 13 K CA 1.160 57.433 56.287 -0.022 0.000 0.970 13 K CB 0.132 32.626 32.500 -0.010 0.000 0.773 13 K HN 0.623 nan 8.250 nan 0.000 0.479 14 S N -0.470 115.203 115.700 -0.045 0.000 2.811 14 S HA 0.211 4.681 4.470 -0.000 0.000 0.311 14 S C -0.687 173.874 174.600 -0.065 0.000 1.152 14 S CA -0.813 57.358 58.200 -0.049 0.000 0.864 14 S CB 1.680 64.852 63.200 -0.045 0.000 1.226 14 S HN 0.053 nan 8.310 nan 0.000 0.541 15 S N 1.213 116.874 115.700 -0.065 0.000 2.537 15 S HA 0.295 4.765 4.470 -0.000 0.000 0.286 15 S C -1.907 172.625 174.600 -0.114 0.000 1.299 15 S CA -0.834 57.318 58.200 -0.080 0.000 1.067 15 S CB 0.420 63.580 63.200 -0.066 0.000 0.864 15 S HN 0.533 nan 8.310 nan 0.000 0.494 16 P HA 0.038 nan 4.420 nan 0.000 0.229 16 P C -0.199 176.950 177.300 -0.251 0.000 1.160 16 P CA 0.336 63.330 63.100 -0.178 0.000 0.777 16 P CB -0.105 31.505 31.700 -0.150 0.000 0.814 17 V N -1.117 118.646 119.914 -0.252 0.000 2.320 17 V HA 0.395 4.515 4.120 -0.000 0.000 0.265 17 V C -0.129 175.835 176.094 -0.216 0.000 1.048 17 V CA -0.794 61.299 62.300 -0.345 0.000 0.865 17 V CB -0.304 31.298 31.823 -0.369 0.000 1.043 17 V HN -0.110 nan 8.190 nan 0.000 0.474 18 I N 4.756 125.196 120.570 -0.216 0.000 2.474 18 I HA 0.608 4.778 4.170 -0.000 0.000 0.294 18 I C -2.600 173.442 176.117 -0.126 0.000 1.005 18 I CA -2.606 58.610 61.300 -0.140 0.000 1.113 18 I CB 2.575 40.499 38.000 -0.126 0.000 1.289 18 I HN 0.320 nan 8.210 nan 0.000 0.436 19 P HA 0.266 nan 4.420 nan 0.000 0.287 19 P C -0.210 177.027 177.300 -0.104 0.000 1.294 19 P CA -0.415 62.619 63.100 -0.110 0.000 0.776 19 P CB 0.796 32.449 31.700 -0.079 0.000 0.889 20 L N 3.113 124.266 121.223 -0.116 0.000 3.184 20 L HA -0.235 4.105 4.340 -0.000 0.000 0.355 20 L C 1.028 177.856 176.870 -0.070 0.000 1.167 20 L CA 0.963 55.754 54.840 -0.081 0.000 0.816 20 L CB -0.736 41.280 42.059 -0.072 0.000 1.165 20 L HN 0.610 nan 8.230 nan 0.000 0.603 21 D N 1.749 122.112 120.400 -0.061 0.000 2.775 21 D HA -0.118 4.522 4.640 -0.000 0.000 0.235 21 D C 0.309 176.525 176.300 -0.140 0.000 1.120 21 D CA 1.146 55.083 54.000 -0.106 0.000 0.708 21 D CB -0.730 39.995 40.800 -0.125 0.000 1.084 21 D HN 0.805 nan 8.370 nan 0.000 0.434 22 G N -1.110 107.637 108.800 -0.089 0.000 2.990 22 G HA2 0.814 4.774 3.960 -0.000 0.000 0.208 22 G HA3 0.814 4.774 3.960 -0.000 0.000 0.208 22 G C -0.420 174.449 174.900 -0.052 0.000 1.334 22 G CA 0.312 45.364 45.100 -0.079 0.000 1.024 22 G HN 0.977 nan 8.290 nan 0.000 0.574 23 S N -2.405 113.268 115.700 -0.044 0.000 2.587 23 S HA 0.719 5.189 4.470 -0.000 0.000 0.269 23 S C -1.111 173.463 174.600 -0.043 0.000 1.154 23 S CA -0.099 58.087 58.200 -0.024 0.000 0.824 23 S CB 1.479 64.680 63.200 0.002 0.000 1.118 23 S HN 2.046 nan 8.310 nan 0.000 0.462 24 V N -3.527 116.359 119.914 -0.046 0.000 3.077 24 V HA 0.974 5.094 4.120 -0.000 0.000 0.299 24 V C -0.669 175.396 176.094 -0.048 0.000 1.276 24 V CA -0.550 61.712 62.300 -0.063 0.000 0.993 24 V CB 0.889 32.645 31.823 -0.113 0.000 1.076 24 V HN 1.511 nan 8.190 nan 0.000 0.434 25 K N 3.372 123.751 120.400 -0.034 0.000 2.292 25 K HA 0.802 5.122 4.320 -0.000 0.000 0.270 25 K C -0.568 176.026 176.600 -0.010 0.000 1.062 25 K CA -0.427 55.856 56.287 -0.007 0.000 0.916 25 K CB 0.835 33.335 32.500 -0.000 0.000 1.166 25 K HN 0.816 nan 8.250 nan 0.000 0.458 26 I N 1.582 122.150 120.570 -0.003 0.000 2.575 26 I HA 0.176 4.346 4.170 -0.000 0.000 0.285 26 I C 0.622 176.795 176.117 0.093 0.000 1.085 26 I CA -0.290 61.004 61.300 -0.010 0.000 1.403 26 I CB 1.712 39.652 38.000 -0.100 0.000 1.409 26 I HN 0.722 nan 8.210 nan 0.000 0.557 27 Q N 5.448 125.300 119.800 0.087 0.000 2.303 27 Q HA 0.351 4.691 4.340 -0.000 0.000 0.267 27 Q C -1.596 174.440 176.000 0.059 0.000 1.011 27 Q CA -0.605 55.254 55.803 0.092 0.000 0.740 27 Q CB 1.714 30.507 28.738 0.091 0.000 1.250 27 Q HN 0.712 nan 8.270 nan 0.000 0.458 28 c N 2.868 121.468 118.600 0.001 0.000 2.463 28 c HA 0.223 4.793 4.570 -0.000 0.000 0.380 28 c C 0.380 174.304 174.090 -0.276 0.000 1.264 28 c CA -0.352 55.916 56.329 -0.101 0.000 2.161 28 c CB 1.018 43.478 42.510 -0.083 0.000 2.515 28 c HN 0.773 nan 8.230 nan 0.000 0.565 29 Q N 2.121 121.616 119.800 -0.509 0.000 2.289 29 Q HA 0.411 4.751 4.340 -0.000 0.000 0.273 29 Q C 0.390 176.239 176.000 -0.252 0.000 1.029 29 Q CA -0.230 55.141 55.803 -0.720 0.000 0.896 29 Q CB 0.712 28.795 28.738 -1.092 0.000 1.182 29 Q HN 0.908 nan 8.270 nan 0.000 0.385 30 A N 4.413 127.095 122.820 -0.231 0.000 2.482 30 A HA 0.184 4.504 4.320 -0.000 0.000 0.249 30 A C 0.120 177.654 177.584 -0.083 0.000 1.114 30 A CA 0.352 52.342 52.037 -0.079 0.000 0.797 30 A CB 0.227 19.226 19.000 -0.001 0.000 1.067 30 A HN 0.904 nan 8.150 nan 0.000 0.514 31 I N -0.639 119.937 120.570 0.011 0.000 2.662 31 I HA 0.380 4.550 4.170 -0.000 0.000 0.258 31 I C 1.234 177.386 176.117 0.060 0.000 1.489 31 I CA 0.309 61.562 61.300 -0.078 0.000 0.931 31 I CB 0.075 37.859 38.000 -0.360 0.000 1.436 31 I HN 0.964 nan 8.210 nan 0.000 0.512 32 R N 3.218 123.785 120.500 0.112 0.000 2.234 32 R HA -0.278 4.062 4.340 -0.000 0.000 0.262 32 R C 1.359 177.813 176.300 0.258 0.000 1.150 32 R CA 2.661 58.875 56.100 0.190 0.000 0.981 32 R CB -1.994 28.381 30.300 0.124 0.000 0.899 32 R HN 0.841 nan 8.270 nan 0.000 0.458 33 E N 0.283 120.576 120.200 0.155 0.000 2.357 33 E HA 0.578 4.928 4.350 -0.000 0.000 0.194 33 E C 0.542 177.253 176.600 0.185 0.000 1.177 33 E CA 0.483 56.990 56.400 0.178 0.000 0.998 33 E CB -0.898 28.851 29.700 0.083 0.000 1.106 33 E HN 1.340 nan 8.360 nan 0.000 0.470 34 A N -0.477 122.426 122.820 0.139 0.000 2.449 34 A HA 0.626 4.946 4.320 -0.000 0.000 0.302 34 A C 0.278 177.520 177.584 -0.570 0.000 1.048 34 A CA -0.246 51.746 52.037 -0.074 0.000 0.708 34 A CB 0.792 19.768 19.000 -0.041 0.000 1.274 34 A HN 0.692 nan 8.150 nan 0.000 0.410 35 Y N 1.018 120.880 120.300 -0.731 0.000 2.509 35 Y HA 0.635 5.185 4.550 -0.000 0.000 0.270 35 Y C -0.027 175.589 175.900 -0.474 0.000 1.103 35 Y CA -0.300 57.204 58.100 -0.993 0.000 1.278 35 Y CB 0.378 38.470 38.460 -0.615 0.000 1.087 35 Y HN 0.364 nan 8.280 nan 0.000 0.542 36 L N 1.781 122.450 121.223 -0.924 0.000 2.406 36 L HA 0.533 4.873 4.340 -0.000 0.000 0.272 36 L C -1.173 175.481 176.870 -0.360 0.000 0.980 36 L CA -0.548 53.891 54.840 -0.667 0.000 0.831 36 L CB 2.090 43.559 42.059 -0.984 0.000 1.253 36 L HN 0.087 nan 8.230 nan 0.000 0.406 37 T N 4.292 118.750 114.554 -0.159 0.000 2.756 37 T HA 0.511 4.861 4.350 -0.000 0.000 0.290 37 T C -0.519 174.121 174.700 -0.101 0.000 0.985 37 T CA -0.331 61.665 62.100 -0.174 0.000 0.955 37 T CB 0.816 69.692 68.868 0.014 0.000 0.930 37 T HN 0.544 nan 8.240 nan 0.000 0.451 38 Q N 2.239 121.874 119.800 -0.275 0.000 2.327 38 Q HA 0.453 4.793 4.340 -0.000 0.000 0.270 38 Q C -1.060 174.723 176.000 -0.361 0.000 1.022 38 Q CA -0.993 54.696 55.803 -0.191 0.000 0.773 38 Q CB 2.131 30.745 28.738 -0.206 0.000 1.251 38 Q HN 0.441 nan 8.270 nan 0.000 0.457 39 L N 4.059 124.959 121.223 -0.538 0.000 2.325 39 L HA 0.281 4.621 4.340 -0.000 0.000 0.284 39 L C -0.753 175.909 176.870 -0.347 0.000 1.089 39 L CA 0.438 54.833 54.840 -0.741 0.000 0.836 39 L CB 0.228 41.360 42.059 -1.545 0.000 1.184 39 L HN 0.636 nan 8.230 nan 0.000 0.444 40 M N 5.430 124.901 119.600 -0.215 0.000 2.634 40 M HA 0.517 4.997 4.480 -0.000 0.000 0.251 40 M C -0.471 175.686 176.300 -0.238 0.000 1.092 40 M CA -0.638 54.595 55.300 -0.112 0.000 1.015 40 M CB 1.027 33.713 32.600 0.144 0.000 1.427 40 M HN 0.611 nan 8.290 nan 0.000 0.580 41 I N 0.942 121.365 120.570 -0.246 0.000 2.690 41 I HA 0.314 4.484 4.170 -0.000 0.000 0.286 41 I C -1.591 174.337 176.117 -0.315 0.000 1.313 41 I CA -0.555 60.445 61.300 -0.499 0.000 1.070 41 I CB 1.221 38.725 38.000 -0.827 0.000 1.323 41 I HN 0.463 nan 8.210 nan 0.000 0.432 42 I N 7.066 127.450 120.570 -0.310 0.000 2.945 42 I HA 0.627 4.797 4.170 -0.000 0.000 0.292 42 I C 0.441 176.400 176.117 -0.264 0.000 1.093 42 I CA 0.589 61.700 61.300 -0.315 0.000 1.336 42 I CB 0.854 38.660 38.000 -0.322 0.000 1.435 42 I HN 0.664 nan 8.210 nan 0.000 0.593 43 K N 2.383 122.653 120.400 -0.216 0.000 2.581 43 K HA 0.348 4.668 4.320 -0.000 0.000 0.298 43 K C -0.092 176.433 176.600 -0.124 0.000 1.171 43 K CA -0.130 56.059 56.287 -0.163 0.000 1.106 43 K CB -0.966 31.438 32.500 -0.161 0.000 1.413 43 K HN 0.730 nan 8.250 nan 0.000 0.436 44 N N 0.700 119.344 118.700 -0.094 0.000 2.882 44 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 44 N C 0.622 176.082 175.510 -0.083 0.000 1.079 44 N CA 1.780 54.787 53.050 -0.071 0.000 0.800 44 N CB -1.307 37.143 38.487 -0.061 0.000 1.124 44 N HN 2.518 nan 8.380 nan 0.000 0.557 45 S N -1.415 114.217 115.700 -0.114 0.000 3.672 45 S HA -0.169 4.301 4.470 -0.000 0.000 0.319 45 S C 0.334 174.834 174.600 -0.167 0.000 1.151 45 S CA 2.017 60.134 58.200 -0.138 0.000 0.911 45 S CB -1.879 61.268 63.200 -0.089 0.000 0.939 45 S HN 1.021 nan 8.310 nan 0.000 0.524 46 T N -1.235 113.203 114.554 -0.193 0.000 2.896 46 T HA 0.721 5.071 4.350 -0.000 0.000 0.297 46 T C -0.440 174.130 174.700 -0.216 0.000 1.108 46 T CA -0.493 61.511 62.100 -0.159 0.000 1.004 46 T CB 1.022 69.847 68.868 -0.071 0.000 1.159 46 T HN 0.537 nan 8.240 nan 0.000 0.499 47 Y N 0.600 120.859 120.300 -0.069 0.000 2.374 47 Y HA 0.722 5.272 4.550 -0.000 0.000 0.322 47 Y C 1.207 177.052 175.900 -0.091 0.000 1.275 47 Y CA -0.100 57.954 58.100 -0.077 0.000 1.307 47 Y CB 1.083 39.518 38.460 -0.041 0.000 1.282 47 Y HN 0.982 nan 8.280 nan 0.000 0.509 48 R N 1.773 122.326 120.500 0.088 0.000 3.009 48 R HA 0.230 4.570 4.340 -0.000 0.000 0.278 48 R C -0.896 175.372 176.300 -0.054 0.000 1.515 48 R CA -0.758 55.334 56.100 -0.013 0.000 1.055 48 R CB -0.100 30.160 30.300 -0.067 0.000 1.345 48 R HN 0.792 nan 8.270 nan 0.000 0.421 49 E N 1.955 122.128 120.200 -0.044 0.000 2.502 49 E HA 0.108 4.458 4.350 -0.000 0.000 0.261 49 E C 0.803 177.364 176.600 -0.065 0.000 0.974 49 E CA 1.100 57.460 56.400 -0.067 0.000 0.936 49 E CB 0.416 30.087 29.700 -0.049 0.000 0.926 49 E HN 0.761 nan 8.360 nan 0.000 0.459 50 I N 0.823 121.348 120.570 -0.074 0.000 4.779 50 I HA 0.447 4.617 4.170 -0.000 0.000 0.339 50 I C 0.358 176.498 176.117 0.037 0.000 1.293 50 I CA -0.273 61.005 61.300 -0.038 0.000 1.324 50 I CB 0.994 38.948 38.000 -0.077 0.000 1.424 50 I HN 0.395 nan 8.210 nan 0.000 0.489 51 G N 1.403 110.235 108.800 0.054 0.000 2.694 51 G HA2 0.777 4.737 3.960 -0.000 0.000 0.290 51 G HA3 0.777 4.737 3.960 -0.000 0.000 0.290 51 G C -1.694 173.420 174.900 0.357 0.000 1.386 51 G CA -0.912 44.374 45.100 0.311 0.000 0.872 51 G HN 0.311 nan 8.290 nan 0.000 0.475 52 R N -0.118 120.667 120.500 0.474 0.000 2.725 52 R HA 0.437 4.777 4.340 -0.000 0.000 0.254 52 R C -1.732 174.621 176.300 0.087 0.000 1.076 52 R CA -0.812 55.436 56.100 0.247 0.000 0.940 52 R CB 1.396 31.749 30.300 0.087 0.000 1.260 52 R HN 0.471 nan 8.270 nan 0.000 0.466 53 R N 3.968 124.506 120.500 0.064 0.000 2.521 53 R HA 0.263 4.603 4.340 -0.000 0.000 0.295 53 R C -1.206 175.100 176.300 0.009 0.000 1.183 53 R CA -0.925 55.206 56.100 0.052 0.000 0.957 53 R CB 1.207 31.611 30.300 0.173 0.000 1.171 53 R HN 0.491 nan 8.270 nan 0.000 0.494 54 L N 4.589 125.782 121.223 -0.049 0.000 2.312 54 L HA 0.321 4.661 4.340 -0.000 0.000 0.287 54 L C -0.239 176.537 176.870 -0.157 0.000 1.091 54 L CA 0.515 55.299 54.840 -0.093 0.000 0.846 54 L CB -0.203 41.837 42.059 -0.033 0.000 1.219 54 L HN 0.689 nan 8.230 nan 0.000 0.439 55 K N 2.967 123.206 120.400 -0.268 0.000 3.255 55 K HA 0.382 4.702 4.320 -0.000 0.000 0.324 55 K C -1.893 174.374 176.600 -0.555 0.000 1.085 55 K CA -0.667 55.392 56.287 -0.380 0.000 0.804 55 K CB -0.119 32.035 32.500 -0.577 0.000 1.480 55 K HN 0.047 nan 8.250 nan 0.000 0.406 56 F N 0.781 120.515 119.950 -0.361 0.000 2.467 56 F HA 0.580 5.107 4.527 0.000 0.000 0.336 56 F C -0.874 174.735 175.800 -0.318 0.000 1.123 56 F CA 0.024 57.905 58.000 -0.198 0.000 0.964 56 F CB 1.383 40.330 39.000 -0.089 0.000 1.136 56 F HN 0.348 nan 8.300 nan 0.000 0.447 57 W N 3.546 124.923 121.300 0.128 0.000 2.520 57 W HA 0.455 5.115 4.660 -0.000 0.000 0.323 57 W C 0.765 177.332 176.519 0.081 0.000 1.062 57 W CA -0.446 56.944 57.345 0.075 0.000 1.215 57 W CB 0.883 30.360 29.460 0.029 0.000 1.340 57 W HN 0.458 nan 8.180 nan 0.000 0.516 58 N N 0.292 119.159 118.700 0.278 0.000 1.983 58 N HA -0.096 4.644 4.740 -0.000 0.000 0.234 58 N C 0.855 176.454 175.510 0.149 0.000 1.339 58 N CA 0.468 53.621 53.050 0.173 0.000 0.826 58 N CB 0.554 39.106 38.487 0.109 0.000 1.156 58 N HN 0.521 nan 8.380 nan 0.000 0.468 59 E N -0.220 120.086 120.200 0.177 0.000 2.079 59 E HA 0.179 4.529 4.350 -0.000 0.000 0.191 59 E C 0.727 177.421 176.600 0.156 0.000 0.961 59 E CA 0.948 57.433 56.400 0.142 0.000 0.823 59 E CB -0.182 29.592 29.700 0.123 0.000 0.789 59 E HN 0.071 nan 8.360 nan 0.000 0.459 60 T N -0.375 114.322 114.554 0.239 0.000 2.619 60 T HA 0.437 4.787 4.350 -0.000 0.000 0.244 60 T C -0.774 173.946 174.700 0.033 0.000 0.893 60 T CA -0.851 61.341 62.100 0.152 0.000 1.093 60 T CB 0.571 69.536 68.868 0.162 0.000 1.567 60 T HN -0.105 nan 8.240 nan 0.000 0.549 61 D N 1.225 121.494 120.400 -0.219 0.000 2.819 61 D HA 0.358 4.998 4.640 -0.000 0.000 0.232 61 D C -2.866 172.872 176.300 -0.936 0.000 1.160 61 D CA -1.554 52.133 54.000 -0.521 0.000 0.858 61 D CB 2.230 42.878 40.800 -0.253 0.000 1.610 61 D HN 0.081 nan 8.370 nan 0.000 0.481 62 P HA 0.056 nan 4.420 nan 0.000 0.263 62 P C -0.540 176.432 177.300 -0.545 0.000 1.276 62 P CA 0.445 62.849 63.100 -1.160 0.000 0.986 62 P CB 0.238 31.457 31.700 -0.802 0.000 1.105 63 E N 2.552 122.471 120.200 -0.468 0.000 2.249 63 E HA 0.386 4.736 4.350 -0.000 0.000 0.280 63 E C -0.375 176.052 176.600 -0.287 0.000 1.016 63 E CA -0.381 55.898 56.400 -0.202 0.000 0.830 63 E CB 0.611 30.235 29.700 -0.128 0.000 1.081 63 E HN 0.249 nan 8.360 nan 0.000 0.395 64 F N 0.745 120.648 119.950 -0.079 0.000 2.613 64 F HA 0.534 5.061 4.527 0.000 0.000 0.342 64 F C -0.195 175.584 175.800 -0.035 0.000 1.066 64 F CA -0.945 57.029 58.000 -0.044 0.000 1.002 64 F CB 1.415 40.395 39.000 -0.033 0.000 1.319 64 F HN 0.077 nan 8.300 nan 0.000 0.495 65 V N 2.786 122.811 119.914 0.185 0.000 2.532 65 V HA 0.342 4.462 4.120 -0.000 0.000 0.294 65 V C -0.967 175.180 176.094 0.088 0.000 1.036 65 V CA -0.537 61.818 62.300 0.092 0.000 0.876 65 V CB 1.531 33.386 31.823 0.052 0.000 1.012 65 V HN 0.419 nan 8.190 nan 0.000 0.432 66 I N 3.755 124.358 120.570 0.056 0.000 2.365 66 I HA 0.644 4.814 4.170 -0.000 0.000 0.291 66 I C 0.557 176.708 176.117 0.056 0.000 1.004 66 I CA 0.556 61.894 61.300 0.062 0.000 1.311 66 I CB 1.343 39.364 38.000 0.035 0.000 1.401 66 I HN 0.819 nan 8.210 nan 0.000 0.491 67 D N 2.641 123.096 120.400 0.092 0.000 2.477 67 D HA 0.623 5.263 4.640 -0.000 0.000 0.234 67 D C -0.522 175.929 176.300 0.251 0.000 1.048 67 D CA -0.763 53.336 54.000 0.164 0.000 0.959 67 D CB 0.624 41.553 40.800 0.215 0.000 1.408 67 D HN 0.754 nan 8.370 nan 0.000 0.496 68 H N -1.288 117.779 119.070 -0.006 0.000 2.702 68 H HA -0.096 4.460 4.556 -0.000 0.000 0.328 68 H C 0.253 175.574 175.328 -0.011 0.000 1.111 68 H CA 0.486 56.530 56.048 -0.007 0.000 1.109 68 H CB -1.496 28.265 29.762 -0.002 0.000 1.606 68 H HN 0.658 nan 8.280 nan 0.000 0.399 69 M N 1.721 121.345 119.600 0.041 0.000 2.303 69 M HA 0.334 4.814 4.480 -0.000 0.000 0.350 69 M C 0.510 176.812 176.300 0.002 0.000 1.518 69 M CA 0.976 56.282 55.300 0.010 0.000 1.070 69 M CB -0.298 32.281 32.600 -0.035 0.000 1.910 69 M HN 0.535 nan 8.290 nan 0.000 0.458 70 D N 3.309 123.714 120.400 0.009 0.000 2.553 70 D HA 0.765 5.405 4.640 -0.000 0.000 0.249 70 D C 0.776 177.068 176.300 -0.013 0.000 1.062 70 D CA -0.139 53.860 54.000 -0.001 0.000 1.085 70 D CB 0.840 41.646 40.800 0.010 0.000 1.350 70 D HN 0.873 nan 8.370 nan 0.000 0.575 71 A N -0.355 122.456 122.820 -0.016 0.000 1.908 71 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 71 A C 1.879 179.450 177.584 -0.022 0.000 1.181 71 A CA 2.202 54.229 52.037 -0.016 0.000 0.627 71 A CB -0.603 18.389 19.000 -0.014 0.000 0.818 71 A HN 0.607 nan 8.150 nan 0.000 0.445 72 N N -0.167 118.518 118.700 -0.026 0.000 2.244 72 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 72 N C 1.210 176.691 175.510 -0.049 0.000 1.016 72 N CA 1.080 54.105 53.050 -0.043 0.000 0.866 72 N CB -0.242 38.222 38.487 -0.039 0.000 0.980 72 N HN 0.525 nan 8.380 nan 0.000 0.430 73 K N 0.506 120.897 120.400 -0.014 0.000 2.589 73 K HA 0.133 4.453 4.320 -0.000 0.000 0.192 73 K C 0.074 176.715 176.600 0.068 0.000 1.029 73 K CA -0.078 56.229 56.287 0.034 0.000 1.031 73 K CB 0.245 32.779 32.500 0.058 0.000 0.821 73 K HN 0.082 nan 8.250 nan 0.000 0.502 74 A N 0.555 123.366 122.820 -0.016 0.000 2.317 74 A HA 0.761 5.081 4.320 -0.000 0.000 0.327 74 A C 0.319 177.758 177.584 -0.242 0.000 1.178 74 A CA -0.014 51.992 52.037 -0.052 0.000 0.817 74 A CB 1.198 20.174 19.000 -0.040 0.000 1.189 74 A HN 0.281 nan 8.150 nan 0.000 0.489 75 G N -0.493 108.055 108.800 -0.420 0.000 2.334 75 G HA2 0.559 4.519 3.960 -0.000 0.000 0.249 75 G HA3 0.559 4.519 3.960 -0.000 0.000 0.249 75 G C -0.406 174.193 174.900 -0.502 0.000 1.327 75 G CA 0.024 44.528 45.100 -0.994 0.000 0.979 75 G HN 1.634 nan 8.290 nan 0.000 0.471 76 R N -0.863 119.415 120.500 -0.371 0.000 2.254 76 R HA 0.754 5.094 4.340 -0.000 0.000 0.318 76 R C -0.750 175.546 176.300 -0.006 0.000 1.031 76 R CA -0.433 55.623 56.100 -0.072 0.000 0.905 76 R CB 0.263 30.531 30.300 -0.054 0.000 1.050 76 R HN 0.706 nan 8.270 nan 0.000 0.456 77 Y N 0.236 120.470 120.300 -0.109 0.000 2.534 77 Y HA 0.644 5.194 4.550 -0.000 0.000 0.329 77 Y C 0.748 176.625 175.900 -0.039 0.000 1.154 77 Y CA -0.452 57.592 58.100 -0.094 0.000 1.192 77 Y CB 2.351 40.740 38.460 -0.120 0.000 1.275 77 Y HN 0.829 nan 8.280 nan 0.000 0.491 78 Q N -0.022 119.856 119.800 0.130 0.000 2.687 78 Q HA 0.585 4.925 4.340 -0.000 0.000 0.295 78 Q C -2.175 173.832 176.000 0.012 0.000 0.920 78 Q CA -0.623 55.257 55.803 0.129 0.000 0.766 78 Q CB 1.860 30.754 28.738 0.260 0.000 1.467 78 Q HN 0.783 nan 8.270 nan 0.000 0.415 79 c N 1.884 120.476 118.600 -0.013 0.000 2.340 79 c HA 0.438 5.008 4.570 -0.000 0.000 0.323 79 c C -0.822 173.076 174.090 -0.320 0.000 1.260 79 c CA -0.245 55.923 56.329 -0.268 0.000 1.464 79 c CB 1.410 43.663 42.510 -0.428 0.000 2.156 79 c HN 0.714 nan 8.230 nan 0.000 0.476 80 Q N 3.583 123.072 119.800 -0.518 0.000 2.368 80 Q HA 0.461 4.801 4.340 -0.000 0.000 0.256 80 Q C -1.539 174.128 176.000 -0.556 0.000 0.980 80 Q CA -0.198 55.140 55.803 -0.775 0.000 0.887 80 Q CB 0.658 28.930 28.738 -0.777 0.000 1.221 80 Q HN 0.732 nan 8.270 nan 0.000 0.458 81 Y N 1.709 121.749 120.300 -0.434 0.000 2.453 81 Y HA 0.522 5.072 4.550 -0.000 0.000 0.326 81 Y C 0.077 175.773 175.900 -0.340 0.000 1.186 81 Y CA -0.889 57.025 58.100 -0.309 0.000 1.200 81 Y CB 1.238 39.569 38.460 -0.217 0.000 1.247 81 Y HN 0.416 nan 8.280 nan 0.000 0.482 82 R N 2.286 122.640 120.500 -0.243 0.000 2.534 82 R HA 0.619 4.959 4.340 -0.000 0.000 0.301 82 R C -1.566 174.617 176.300 -0.195 0.000 0.961 82 R CA -0.744 55.114 56.100 -0.404 0.000 0.871 82 R CB 1.787 31.708 30.300 -0.631 0.000 1.170 82 R HN 0.500 nan 8.270 nan 0.000 0.446 83 I N 2.481 122.967 120.570 -0.140 0.000 2.447 83 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 83 I C 1.108 177.212 176.117 -0.021 0.000 1.023 83 I CA -0.012 61.277 61.300 -0.019 0.000 1.083 83 I CB 0.901 38.888 38.000 -0.021 0.000 1.245 83 I HN 0.952 nan 8.210 nan 0.000 0.434 84 G N 6.657 115.455 108.800 -0.003 0.000 2.565 84 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.295 84 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.295 84 G C 0.665 175.381 174.900 -0.306 0.000 1.165 84 G CA 0.362 45.400 45.100 -0.104 0.000 0.977 84 G HN 0.713 nan 8.290 nan 0.000 0.546 85 H N -1.149 117.897 119.070 -0.040 0.000 3.440 85 H HA 0.356 4.912 4.556 -0.000 0.000 0.259 85 H C 1.781 177.086 175.328 -0.037 0.000 1.120 85 H CA 1.378 57.398 56.048 -0.046 0.000 1.191 85 H CB 0.502 30.242 29.762 -0.036 0.000 1.537 85 H HN 1.040 nan 8.280 nan 0.000 0.547 86 Y N 0.081 120.417 120.300 0.060 0.000 2.437 86 Y HA 0.457 5.007 4.550 -0.000 0.000 0.266 86 Y C 1.504 177.418 175.900 0.023 0.000 1.077 86 Y CA 0.167 58.314 58.100 0.079 0.000 1.235 86 Y CB -0.161 38.373 38.460 0.124 0.000 1.303 86 Y HN 0.221 nan 8.280 nan 0.000 0.536 87 R N 0.931 121.390 120.500 -0.067 0.000 2.351 87 R HA 0.556 4.896 4.340 -0.000 0.000 0.318 87 R C -1.223 174.937 176.300 -0.234 0.000 1.055 87 R CA -0.242 55.828 56.100 -0.051 0.000 0.968 87 R CB -1.525 28.764 30.300 -0.018 0.000 0.974 87 R HN 0.588 nan 8.270 nan 0.000 0.439 88 F N 1.716 121.710 119.950 0.074 0.000 2.467 88 F HA 0.586 5.113 4.527 0.000 0.000 0.336 88 F C 0.699 176.569 175.800 0.117 0.000 1.123 88 F CA -0.566 57.465 58.000 0.052 0.000 0.964 88 F CB 2.502 41.577 39.000 0.125 0.000 1.136 88 F HN 0.473 nan 8.300 nan 0.000 0.447 89 R N 2.729 123.324 120.500 0.157 0.000 2.574 89 R HA 0.511 4.851 4.340 -0.000 0.000 0.288 89 R C -1.512 174.884 176.300 0.160 0.000 1.004 89 R CA -0.900 55.332 56.100 0.220 0.000 0.895 89 R CB 2.073 32.416 30.300 0.070 0.000 1.191 89 R HN 0.486 nan 8.270 nan 0.000 0.444 90 Y N -0.187 120.216 120.300 0.172 0.000 2.618 90 Y HA 0.549 5.099 4.550 0.000 0.000 0.326 90 Y C 0.931 176.953 175.900 0.203 0.000 1.168 90 Y CA -0.875 57.352 58.100 0.212 0.000 1.269 90 Y CB 1.390 39.930 38.460 0.133 0.000 1.388 90 Y HN 0.598 nan 8.280 nan 0.000 0.528 91 S N -1.575 114.356 115.700 0.385 0.000 2.745 91 S HA 0.660 5.130 4.470 -0.000 0.000 0.306 91 S C -0.541 174.185 174.600 0.210 0.000 1.137 91 S CA -0.502 57.857 58.200 0.264 0.000 0.900 91 S CB 0.536 63.908 63.200 0.286 0.000 1.176 91 S HN 0.846 nan 8.310 nan 0.000 0.520 92 D N 0.128 120.628 120.400 0.167 0.000 2.474 92 D HA 0.379 5.019 4.640 -0.000 0.000 0.232 92 D C 0.444 176.827 176.300 0.137 0.000 1.177 92 D CA 0.815 54.901 54.000 0.142 0.000 0.876 92 D CB -0.256 40.630 40.800 0.143 0.000 1.208 92 D HN 0.781 nan 8.370 nan 0.000 0.464 93 T N -0.441 114.183 114.554 0.116 0.000 2.874 93 T HA 0.552 4.902 4.350 -0.000 0.000 0.281 93 T C -0.601 174.158 174.700 0.098 0.000 0.994 93 T CA -0.306 61.859 62.100 0.108 0.000 1.015 93 T CB 0.735 69.657 68.868 0.090 0.000 1.028 93 T HN 0.488 nan 8.240 nan 0.000 0.523 94 L N 1.733 123.015 121.223 0.098 0.000 2.409 94 L HA 0.646 4.986 4.340 -0.000 0.000 0.255 94 L C -1.285 175.639 176.870 0.089 0.000 1.027 94 L CA -0.403 54.480 54.840 0.073 0.000 0.834 94 L CB 2.404 44.482 42.059 0.031 0.000 1.426 94 L HN 0.781 nan 8.230 nan 0.000 0.411 95 E N 3.157 123.392 120.200 0.060 0.000 2.290 95 E HA 0.579 4.929 4.350 -0.000 0.000 0.274 95 E C -1.639 174.957 176.600 -0.007 0.000 0.889 95 E CA -0.620 55.845 56.400 0.107 0.000 0.760 95 E CB 2.555 32.411 29.700 0.259 0.000 1.206 95 E HN 0.378 nan 8.360 nan 0.000 0.419 96 L N 2.084 123.285 121.223 -0.037 0.000 2.362 96 L HA 0.685 5.025 4.340 -0.000 0.000 0.271 96 L C -0.502 176.292 176.870 -0.128 0.000 1.002 96 L CA -1.324 53.426 54.840 -0.151 0.000 0.818 96 L CB 1.948 43.865 42.059 -0.237 0.000 1.298 96 L HN 0.374 nan 8.230 nan 0.000 0.420 97 V N 0.381 120.107 119.914 -0.313 0.000 2.709 97 V HA 0.655 4.775 4.120 -0.000 0.000 0.308 97 V C -0.200 175.654 176.094 -0.400 0.000 1.062 97 V CA -0.875 61.138 62.300 -0.478 0.000 0.901 97 V CB 1.701 32.787 31.823 -1.229 0.000 1.003 97 V HN 0.487 nan 8.190 nan 0.000 0.425 98 V N 1.580 121.337 119.914 -0.262 0.000 2.607 98 V HA 0.859 4.979 4.120 -0.000 0.000 0.289 98 V C 0.484 176.511 176.094 -0.111 0.000 1.053 98 V CA 0.374 62.580 62.300 -0.157 0.000 0.996 98 V CB 0.891 32.667 31.823 -0.079 0.000 0.995 98 V HN 1.297 nan 8.190 nan 0.000 0.476 99 T N 0.130 114.627 114.554 -0.094 0.000 2.824 99 T HA 0.757 5.107 4.350 -0.000 0.000 0.282 99 T C 0.510 175.074 174.700 -0.226 0.000 0.993 99 T CA 0.015 62.105 62.100 -0.018 0.000 0.967 99 T CB 1.090 69.995 68.868 0.063 0.000 0.960 99 T HN 2.385 nan 8.240 nan 0.000 0.441 100 G N 2.168 110.809 108.800 -0.265 0.000 2.157 100 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.114 100 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.114 100 G C 0.227 175.042 174.900 -0.141 0.000 1.041 100 G CA -0.118 44.469 45.100 -0.854 0.000 0.714 100 G HN 0.774 nan 8.290 nan 0.000 0.492 101 L N -0.691 120.555 121.223 0.038 0.000 2.693 101 L HA 0.453 4.793 4.340 -0.000 0.000 0.235 101 L C 0.250 176.833 176.870 -0.478 0.000 1.127 101 L CA 0.068 54.775 54.840 -0.222 0.000 0.914 101 L CB 0.003 41.813 42.059 -0.414 0.000 1.193 101 L HN 0.293 nan 8.230 nan 0.000 0.502 102 Y N -1.036 119.524 120.300 0.433 0.000 2.638 102 Y HA 0.545 5.095 4.550 -0.000 0.000 0.335 102 Y C 0.700 176.936 175.900 0.561 0.000 1.155 102 Y CA -1.162 57.231 58.100 0.487 0.000 1.046 102 Y CB 0.665 39.552 38.460 0.712 0.000 1.303 102 Y HN -0.126 nan 8.280 nan 0.000 0.460 103 G N 0.485 109.625 108.800 0.567 0.000 2.544 103 G HA2 0.439 4.399 3.960 -0.000 0.000 0.242 103 G HA3 0.439 4.399 3.960 -0.000 0.000 0.242 103 G C -0.215 174.983 174.900 0.498 0.000 1.247 103 G CA -0.169 45.174 45.100 0.406 0.000 0.840 103 G HN 0.817 nan 8.290 nan 0.000 0.578 104 K N 1.685 122.303 120.400 0.363 0.000 2.469 104 K HA 0.406 4.726 4.320 -0.000 0.000 0.274 104 K C -2.379 174.444 176.600 0.371 0.000 0.983 104 K CA -0.425 56.059 56.287 0.329 0.000 0.974 104 K CB -0.312 32.328 32.500 0.235 0.000 0.913 104 K HN 0.564 nan 8.250 nan 0.000 0.493 105 P HA 0.583 nan 4.420 nan 0.000 0.292 105 P C -1.315 176.194 177.300 0.347 0.000 1.304 105 P CA -0.755 62.579 63.100 0.390 0.000 0.848 105 P CB 0.701 32.612 31.700 0.352 0.000 1.260 106 F N 0.973 121.031 119.950 0.181 0.000 2.482 106 F HA 0.619 5.146 4.527 0.000 0.000 0.331 106 F C -1.435 174.410 175.800 0.074 0.000 1.115 106 F CA -0.985 57.079 58.000 0.106 0.000 0.955 106 F CB 0.908 39.961 39.000 0.088 0.000 1.136 106 F HN 0.024 nan 8.300 nan 0.000 0.452 107 L N 5.681 126.448 121.223 -0.760 0.000 2.329 107 L HA 0.800 5.140 4.340 -0.000 0.000 0.279 107 L C -0.980 175.381 176.870 -0.849 0.000 1.014 107 L CA -0.078 54.416 54.840 -0.578 0.000 0.814 107 L CB 1.729 43.623 42.059 -0.274 0.000 1.257 107 L HN 0.725 nan 8.230 nan 0.000 0.424 108 S N 2.983 118.406 115.700 -0.462 0.000 2.547 108 S HA 0.974 5.444 4.470 -0.000 0.000 0.270 108 S C -0.960 173.552 174.600 -0.147 0.000 1.150 108 S CA -0.327 57.694 58.200 -0.299 0.000 0.850 108 S CB 1.188 64.289 63.200 -0.164 0.000 1.118 108 S HN 1.018 nan 8.310 nan 0.000 0.461 109 A N 0.687 123.445 122.820 -0.104 0.000 2.387 109 A HA 0.828 5.148 4.320 -0.000 0.000 0.298 109 A C 0.135 177.689 177.584 -0.050 0.000 1.165 109 A CA -0.301 51.686 52.037 -0.083 0.000 0.814 109 A CB 0.745 19.683 19.000 -0.103 0.000 1.357 109 A HN 0.942 nan 8.150 nan 0.000 0.443 110 D N -0.886 119.486 120.400 -0.047 0.000 2.355 110 D HA 0.066 4.706 4.640 -0.000 0.000 0.206 110 D C 0.736 177.018 176.300 -0.030 0.000 1.010 110 D CA 0.264 54.245 54.000 -0.032 0.000 0.875 110 D CB 0.104 40.885 40.800 -0.032 0.000 0.966 110 D HN 0.267 nan 8.370 nan 0.000 0.512 111 R N 0.228 120.704 120.500 -0.040 0.000 2.524 111 R HA 0.583 4.923 4.340 -0.000 0.000 0.236 111 R C 1.587 177.867 176.300 -0.033 0.000 1.240 111 R CA 0.030 56.108 56.100 -0.036 0.000 1.111 111 R CB -0.689 29.585 30.300 -0.043 0.000 1.436 111 R HN 0.165 nan 8.270 nan 0.000 0.573 112 G N -0.327 108.456 108.800 -0.029 0.000 3.042 112 G HA2 0.121 4.081 3.960 -0.000 0.000 0.212 112 G HA3 0.121 4.081 3.960 -0.000 0.000 0.212 112 G C 0.279 175.162 174.900 -0.029 0.000 1.166 112 G CA -0.190 44.896 45.100 -0.023 0.000 0.767 112 G HN 0.322 nan 8.290 nan 0.000 0.546 113 L N -0.899 120.298 121.223 -0.044 0.000 3.898 113 L HA -0.148 4.192 4.340 -0.000 0.000 0.407 113 L C -0.029 176.821 176.870 -0.034 0.000 1.207 113 L CA 0.300 55.109 54.840 -0.053 0.000 0.931 113 L CB -1.205 40.825 42.059 -0.049 0.000 2.014 113 L HN 0.077 nan 8.230 nan 0.000 0.858 114 V N -0.919 118.978 119.914 -0.029 0.000 3.076 114 V HA 0.441 4.561 4.120 -0.000 0.000 0.374 114 V C 0.759 176.842 176.094 -0.018 0.000 1.303 114 V CA -0.105 62.184 62.300 -0.017 0.000 1.602 114 V CB 0.825 32.642 31.823 -0.011 0.000 1.167 114 V HN 0.395 nan 8.190 nan 0.000 0.596 115 L N 0.160 121.368 121.223 -0.024 0.000 2.474 115 L HA 0.900 5.240 4.340 -0.000 0.000 0.259 115 L C 0.697 177.559 176.870 -0.013 0.000 1.232 115 L CA 0.637 55.463 54.840 -0.022 0.000 0.821 115 L CB 0.073 42.113 42.059 -0.032 0.000 1.108 115 L HN 0.785 nan 8.230 nan 0.000 0.495 116 M N -0.246 119.347 119.600 -0.011 0.000 2.472 116 M HA 0.637 5.117 4.480 -0.000 0.000 0.331 116 M C -0.876 175.422 176.300 -0.004 0.000 1.170 116 M CA -1.657 53.639 55.300 -0.006 0.000 1.009 116 M CB -0.190 32.406 32.600 -0.006 0.000 1.672 116 M HN 0.674 nan 8.290 nan 0.000 0.453 117 P HA -0.046 nan 4.420 nan 0.000 0.231 117 P C 0.929 178.230 177.300 0.001 0.000 1.150 117 P CA 2.217 65.318 63.100 0.001 0.000 0.769 117 P CB -0.116 31.585 31.700 0.002 0.000 0.785 118 G N -4.623 104.177 108.800 -0.001 0.000 3.601 118 G HA2 0.178 4.138 3.960 -0.000 0.000 0.192 118 G HA3 0.178 4.138 3.960 -0.000 0.000 0.192 118 G C 0.373 175.271 174.900 -0.003 0.000 1.184 118 G CA 0.227 45.327 45.100 -0.001 0.000 0.891 118 G HN 0.384 nan 8.290 nan 0.000 0.706 119 E N 0.621 120.817 120.200 -0.007 0.000 2.494 119 E HA 0.441 4.791 4.350 -0.000 0.000 0.262 119 E C -0.257 176.336 176.600 -0.012 0.000 1.294 119 E CA 0.279 56.673 56.400 -0.011 0.000 1.062 119 E CB 0.236 29.927 29.700 -0.015 0.000 0.982 119 E HN 0.319 nan 8.360 nan 0.000 0.495 120 N N -1.260 117.431 118.700 -0.016 0.000 2.328 120 N HA 0.822 5.562 4.740 -0.000 0.000 0.299 120 N C -0.779 174.714 175.510 -0.028 0.000 1.179 120 N CA -0.419 52.621 53.050 -0.017 0.000 0.793 120 N CB 1.862 40.341 38.487 -0.013 0.000 1.366 120 N HN 0.735 nan 8.380 nan 0.000 0.493 121 I N -0.685 119.865 120.570 -0.033 0.000 2.897 121 I HA 0.466 4.636 4.170 -0.000 0.000 0.299 121 I C -1.541 174.548 176.117 -0.046 0.000 1.527 121 I CA -0.362 60.908 61.300 -0.050 0.000 0.979 121 I CB 1.599 39.552 38.000 -0.078 0.000 1.360 121 I HN 0.692 nan 8.210 nan 0.000 0.495 122 S N 5.612 121.280 115.700 -0.054 0.000 2.541 122 S HA 0.746 5.216 4.470 -0.000 0.000 0.271 122 S C -1.414 173.153 174.600 -0.054 0.000 1.133 122 S CA -0.859 57.319 58.200 -0.036 0.000 0.876 122 S CB 1.880 65.058 63.200 -0.035 0.000 1.105 122 S HN 0.554 nan 8.310 nan 0.000 0.470 123 L N 1.875 123.089 121.223 -0.016 0.000 2.341 123 L HA 0.603 4.943 4.340 -0.000 0.000 0.278 123 L C -0.356 176.504 176.870 -0.018 0.000 1.005 123 L CA -0.567 54.257 54.840 -0.027 0.000 0.818 123 L CB 2.145 44.185 42.059 -0.031 0.000 1.259 123 L HN 0.703 nan 8.230 nan 0.000 0.418 124 T N 1.425 115.928 114.554 -0.086 0.000 2.767 124 T HA 0.295 4.645 4.350 -0.000 0.000 0.284 124 T C -0.715 173.898 174.700 -0.144 0.000 0.973 124 T CA -0.301 61.712 62.100 -0.145 0.000 0.996 124 T CB 1.170 69.970 68.868 -0.114 0.000 0.927 124 T HN 0.618 nan 8.240 nan 0.000 0.456 125 c N 4.847 123.310 118.600 -0.229 0.000 2.340 125 c HA 0.857 5.427 4.570 -0.000 0.000 0.323 125 c C 0.065 173.912 174.090 -0.405 0.000 1.260 125 c CA -0.234 55.981 56.329 -0.191 0.000 1.464 125 c CB -0.895 41.604 42.510 -0.019 0.000 2.156 125 c HN 1.076 nan 8.230 nan 0.000 0.476 126 S N 3.715 119.390 115.700 -0.041 0.000 2.727 126 S HA 0.860 5.329 4.470 -0.000 0.000 0.278 126 S C -0.895 173.923 174.600 0.363 0.000 1.186 126 S CA -0.613 57.629 58.200 0.071 0.000 0.836 126 S CB 1.551 64.746 63.200 -0.009 0.000 1.186 126 S HN 1.118 nan 8.310 nan 0.000 0.499 127 S N -1.502 114.405 115.700 0.345 0.000 2.550 127 S HA 0.735 5.205 4.470 -0.000 0.000 0.270 127 S C 0.268 174.989 174.600 0.202 0.000 1.145 127 S CA -0.069 58.319 58.200 0.313 0.000 0.852 127 S CB 1.333 64.719 63.200 0.310 0.000 1.119 127 S HN 1.445 nan 8.310 nan 0.000 0.465 128 A N 1.790 124.745 122.820 0.224 0.000 1.973 128 A HA 0.169 4.489 4.320 -0.000 0.000 0.210 128 A C 1.317 179.004 177.584 0.171 0.000 1.200 128 A CA 0.847 52.977 52.037 0.154 0.000 0.707 128 A CB -0.489 18.575 19.000 0.106 0.000 0.862 128 A HN 0.975 nan 8.150 nan 0.000 0.461 129 H N -0.930 118.141 119.070 0.003 0.000 2.549 129 H HA 0.485 5.041 4.556 -0.000 0.000 0.279 129 H C -0.337 174.947 175.328 -0.072 0.000 1.018 129 H CA -0.779 55.257 56.048 -0.020 0.000 1.175 129 H CB -0.483 29.275 29.762 -0.006 0.000 1.485 129 H HN 0.352 nan 8.280 nan 0.000 0.543 130 I N 1.610 121.954 120.570 -0.375 0.000 2.512 130 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 130 I C -2.497 173.314 176.117 -0.509 0.000 1.069 130 I CA -2.185 58.740 61.300 -0.625 0.000 1.056 130 I CB 2.707 39.959 38.000 -1.245 0.000 1.229 130 I HN -0.229 nan 8.210 nan 0.000 0.429 131 P HA 0.162 nan 4.420 nan 0.000 0.253 131 P C -0.163 176.977 177.300 -0.266 0.000 1.508 131 P CA -0.193 62.809 63.100 -0.163 0.000 0.883 131 P CB -0.421 31.266 31.700 -0.021 0.000 1.519 132 F N 0.987 120.676 119.950 -0.434 0.000 2.568 132 F HA -0.162 4.366 4.527 0.000 0.000 0.394 132 F C 1.716 177.198 175.800 -0.531 0.000 1.032 132 F CA 0.259 57.715 58.000 -0.907 0.000 1.242 132 F CB 0.244 38.642 39.000 -1.004 0.000 0.966 132 F HN 0.073 nan 8.300 nan 0.000 0.560 133 D N 2.832 123.027 120.400 -0.342 0.000 2.117 133 D HA -0.055 4.585 4.640 -0.000 0.000 0.198 133 D C 0.863 177.174 176.300 0.017 0.000 0.982 133 D CA 1.490 55.460 54.000 -0.050 0.000 0.828 133 D CB 0.194 41.033 40.800 0.065 0.000 0.967 133 D HN 0.524 nan 8.370 nan 0.000 0.464 134 R N -1.184 119.281 120.500 -0.058 0.000 2.831 134 R HA 0.554 4.894 4.340 -0.000 0.000 0.266 134 R C -1.145 174.952 176.300 -0.339 0.000 1.051 134 R CA -0.726 55.311 56.100 -0.104 0.000 0.943 134 R CB 1.499 31.567 30.300 -0.387 0.000 1.228 134 R HN -0.155 nan 8.270 nan 0.000 0.467 135 F N -0.601 119.139 119.950 -0.350 0.000 2.603 135 F HA 0.534 5.061 4.527 -0.000 0.000 0.317 135 F C -0.337 175.290 175.800 -0.289 0.000 1.066 135 F CA -0.738 57.093 58.000 -0.282 0.000 0.941 135 F CB 2.626 41.583 39.000 -0.071 0.000 1.291 135 F HN 0.269 nan 8.300 nan 0.000 0.472 136 S N 1.945 117.585 115.700 -0.100 0.000 2.614 136 S HA 0.494 4.964 4.470 -0.000 0.000 0.288 136 S C -1.569 172.998 174.600 -0.056 0.000 1.137 136 S CA -0.470 57.635 58.200 -0.158 0.000 0.992 136 S CB 1.756 64.686 63.200 -0.450 0.000 1.026 136 S HN 0.533 nan 8.310 nan 0.000 0.486 137 L N 3.977 124.999 121.223 -0.334 0.000 2.278 137 L HA 0.736 5.076 4.340 -0.000 0.000 0.287 137 L C -0.069 176.721 176.870 -0.134 0.000 1.072 137 L CA 0.020 54.610 54.840 -0.416 0.000 0.819 137 L CB 0.103 41.440 42.059 -1.204 0.000 1.176 137 L HN 0.752 nan 8.230 nan 0.000 0.435 138 A N 5.766 128.617 122.820 0.051 0.000 2.304 138 A HA 0.539 4.859 4.320 -0.000 0.000 0.323 138 A C -0.499 177.017 177.584 -0.113 0.000 1.195 138 A CA -0.753 51.323 52.037 0.066 0.000 0.826 138 A CB 0.602 19.774 19.000 0.286 0.000 1.184 138 A HN 0.704 nan 8.150 nan 0.000 0.496 139 K N 2.546 122.789 120.400 -0.262 0.000 2.185 139 K HA 0.253 4.573 4.320 -0.000 0.000 0.269 139 K C -0.074 176.378 176.600 -0.247 0.000 0.987 139 K CA -0.321 55.663 56.287 -0.506 0.000 0.865 139 K CB 0.860 32.956 32.500 -0.673 0.000 1.090 139 K HN 0.868 nan 8.250 nan 0.000 0.450 140 E N 1.914 121.991 120.200 -0.204 0.000 2.467 140 E HA -0.025 4.325 4.350 -0.000 0.000 0.264 140 E C 0.730 177.273 176.600 -0.096 0.000 1.020 140 E CA 1.701 58.042 56.400 -0.097 0.000 0.945 140 E CB 0.349 30.012 29.700 -0.062 0.000 0.942 140 E HN 0.865 nan 8.360 nan 0.000 0.449 141 G N 3.332 112.094 108.800 -0.062 0.000 2.579 141 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.222 141 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.222 141 G C -0.339 174.525 174.900 -0.060 0.000 1.201 141 G CA 0.120 45.186 45.100 -0.057 0.000 0.710 141 G HN 0.612 nan 8.290 nan 0.000 0.516 142 E N 1.439 121.596 120.200 -0.073 0.000 2.868 142 E HA 0.076 4.426 4.350 -0.000 0.000 0.246 142 E C 1.296 177.862 176.600 -0.056 0.000 0.962 142 E CA 0.363 56.725 56.400 -0.064 0.000 0.955 142 E CB 0.009 29.669 29.700 -0.067 0.000 0.903 142 E HN 0.567 nan 8.360 nan 0.000 0.524 143 L N 1.704 122.895 121.223 -0.054 0.000 2.715 143 L HA 0.098 4.438 4.340 -0.000 0.000 0.238 143 L C 0.799 177.637 176.870 -0.053 0.000 1.212 143 L CA 0.038 54.844 54.840 -0.057 0.000 1.017 143 L CB -0.068 41.955 42.059 -0.059 0.000 1.269 143 L HN 0.198 nan 8.230 nan 0.000 0.452 144 S N -0.548 115.124 115.700 -0.045 0.000 2.607 144 S HA 0.539 5.009 4.470 -0.000 0.000 0.273 144 S C -0.417 174.170 174.600 -0.022 0.000 1.148 144 S CA -0.646 57.535 58.200 -0.032 0.000 0.833 144 S CB 1.444 64.633 63.200 -0.018 0.000 1.130 144 S HN 0.040 nan 8.310 nan 0.000 0.470 145 L N 3.809 125.029 121.223 -0.005 0.000 2.485 145 L HA 0.252 4.592 4.340 -0.000 0.000 0.275 145 L C -1.595 175.322 176.870 0.079 0.000 1.207 145 L CA -1.202 53.659 54.840 0.035 0.000 0.855 145 L CB -0.005 42.101 42.059 0.078 0.000 1.114 145 L HN 0.555 nan 8.230 nan 0.000 0.485 146 P HA 0.001 nan 4.420 nan 0.000 0.266 146 P C -0.056 177.292 177.300 0.080 0.000 1.195 146 P CA 0.066 63.229 63.100 0.105 0.000 0.768 146 P CB 0.760 32.534 31.700 0.123 0.000 0.838 147 Q N 1.624 121.454 119.800 0.050 0.000 2.331 147 Q HA -0.047 4.293 4.340 -0.000 0.000 0.203 147 Q C 0.588 176.523 176.000 -0.108 0.000 0.944 147 Q CA 1.159 56.937 55.803 -0.042 0.000 0.892 147 Q CB -1.029 27.648 28.738 -0.102 0.000 0.983 147 Q HN 0.712 nan 8.270 nan 0.000 0.482 148 H N 1.357 120.376 119.070 -0.086 0.000 2.800 148 H HA 0.447 5.003 4.556 -0.000 0.000 0.291 148 H C -0.105 175.175 175.328 -0.080 0.000 1.076 148 H CA 0.320 56.295 56.048 -0.121 0.000 1.452 148 H CB 0.597 30.084 29.762 -0.460 0.000 1.461 148 H HN 0.638 nan 8.280 nan 0.000 0.488 149 Q N 2.270 122.179 119.800 0.181 0.000 2.444 149 Q HA 0.381 4.721 4.340 -0.000 0.000 0.239 149 Q C -1.231 174.801 176.000 0.054 0.000 0.853 149 Q CA -0.618 55.226 55.803 0.070 0.000 0.856 149 Q CB 1.546 30.143 28.738 -0.234 0.000 1.413 149 Q HN 0.516 nan 8.270 nan 0.000 0.437 150 S N 1.280 117.043 115.700 0.105 0.000 2.666 150 S HA 0.834 5.304 4.470 -0.000 0.000 0.279 150 S C 0.624 175.168 174.600 -0.094 0.000 1.149 150 S CA 0.335 58.482 58.200 -0.089 0.000 1.020 150 S CB 1.107 64.102 63.200 -0.343 0.000 1.127 150 S HN 0.898 nan 8.310 nan 0.000 0.537 151 G N -1.166 107.577 108.800 -0.096 0.000 3.873 151 G HA2 0.427 4.387 3.960 -0.000 0.000 0.232 151 G HA3 0.427 4.387 3.960 -0.000 0.000 0.232 151 G C -0.153 174.725 174.900 -0.036 0.000 1.097 151 G CA 0.536 45.611 45.100 -0.041 0.000 0.889 151 G HN 0.948 nan 8.290 nan 0.000 0.532 152 E N -0.420 119.716 120.200 -0.107 0.000 2.227 152 E HA 0.548 4.898 4.350 -0.000 0.000 0.282 152 E C 1.019 177.523 176.600 -0.160 0.000 1.015 152 E CA 0.433 56.763 56.400 -0.116 0.000 0.823 152 E CB -0.610 29.003 29.700 -0.144 0.000 1.081 152 E HN 0.896 nan 8.360 nan 0.000 0.396 153 H N 2.047 121.059 119.070 -0.096 0.000 2.486 153 H HA -0.152 4.404 4.556 -0.000 0.000 0.278 153 H C -0.796 174.369 175.328 -0.271 0.000 1.080 153 H CA 2.329 58.317 56.048 -0.101 0.000 1.188 153 H CB -2.060 27.669 29.762 -0.054 0.000 1.512 153 H HN 0.596 nan 8.280 nan 0.000 0.686 154 P HA 0.489 nan 4.420 nan 0.000 0.260 154 P C -0.548 176.491 177.300 -0.436 0.000 1.651 154 P CA 0.433 63.346 63.100 -0.311 0.000 1.139 154 P CB 0.298 31.889 31.700 -0.182 0.000 1.756 155 A N 3.628 126.032 122.820 -0.694 0.000 2.600 155 A HA -0.122 4.198 4.320 -0.000 0.000 0.253 155 A C 0.609 177.710 177.584 -0.805 0.000 0.997 155 A CA 0.610 52.148 52.037 -0.831 0.000 0.820 155 A CB -0.590 17.807 19.000 -1.006 0.000 0.888 155 A HN 0.402 nan 8.150 nan 0.000 0.508 156 N N 1.950 120.201 118.700 -0.749 0.000 2.425 156 N HA 0.508 5.248 4.740 -0.000 0.000 0.268 156 N C -1.573 173.577 175.510 -0.600 0.000 0.991 156 N CA 0.042 52.784 53.050 -0.514 0.000 0.931 156 N CB 0.551 38.867 38.487 -0.285 0.000 1.130 156 N HN 0.498 nan 8.380 nan 0.000 0.493 157 F N 1.449 121.354 119.950 -0.074 0.000 2.434 157 F HA 0.328 4.855 4.527 0.000 0.000 0.367 157 F C 1.191 176.968 175.800 -0.038 0.000 1.093 157 F CA -0.744 57.236 58.000 -0.033 0.000 1.085 157 F CB 1.023 39.974 39.000 -0.081 0.000 1.322 157 F HN 0.345 nan 8.300 nan 0.000 0.452 158 S N 3.256 119.066 115.700 0.185 0.000 2.592 158 S HA 0.627 5.097 4.470 -0.000 0.000 0.271 158 S C 0.390 175.067 174.600 0.128 0.000 1.326 158 S CA -0.338 57.921 58.200 0.099 0.000 1.024 158 S CB 0.605 63.845 63.200 0.067 0.000 0.921 158 S HN 0.759 nan 8.310 nan 0.000 0.527 159 L N 2.284 123.544 121.223 0.061 0.000 3.229 159 L HA 0.301 4.641 4.340 -0.000 0.000 0.286 159 L C 1.427 178.327 176.870 0.049 0.000 1.239 159 L CA -0.075 54.802 54.840 0.063 0.000 1.035 159 L CB -0.690 41.355 42.059 -0.024 0.000 1.408 159 L HN 1.077 nan 8.230 nan 0.000 0.593 160 G N 2.271 111.097 108.800 0.042 0.000 2.530 160 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.405 160 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.405 160 G C -2.224 172.686 174.900 0.017 0.000 1.363 160 G CA -0.441 44.675 45.100 0.027 0.000 0.927 160 G HN 0.238 nan 8.290 nan 0.000 0.525 161 P HA 0.307 nan 4.420 nan 0.000 0.263 161 P C 0.647 177.955 177.300 0.014 0.000 1.345 161 P CA 0.205 63.311 63.100 0.011 0.000 1.119 161 P CB -0.103 31.603 31.700 0.010 0.000 1.363 162 V N 0.228 120.147 119.914 0.008 0.000 3.209 162 V HA 0.371 4.490 4.120 -0.000 0.000 0.305 162 V C 0.322 176.424 176.094 0.014 0.000 1.127 162 V CA 0.393 62.699 62.300 0.009 0.000 1.235 162 V CB -0.435 31.384 31.823 -0.006 0.000 0.987 162 V HN 0.476 nan 8.190 nan 0.000 0.499 163 D N 0.984 121.397 120.400 0.021 0.000 2.714 163 D HA 0.852 5.492 4.640 -0.000 0.000 0.278 163 D C 0.890 177.203 176.300 0.022 0.000 1.102 163 D CA -0.215 53.797 54.000 0.020 0.000 1.108 163 D CB 1.532 42.346 40.800 0.023 0.000 1.444 163 D HN 1.466 nan 8.370 nan 0.000 0.568 164 L N -1.250 119.984 121.223 0.019 0.000 2.179 164 L HA 0.319 4.659 4.340 -0.000 0.000 0.208 164 L C 2.317 179.203 176.870 0.026 0.000 1.096 164 L CA 2.136 56.987 54.840 0.019 0.000 0.779 164 L CB -2.100 39.967 42.059 0.013 0.000 0.922 164 L HN 1.008 nan 8.230 nan 0.000 0.443 165 N N -0.899 117.816 118.700 0.025 0.000 2.485 165 N HA 0.259 4.999 4.740 -0.000 0.000 0.199 165 N C 1.387 176.925 175.510 0.046 0.000 1.236 165 N CA 1.209 54.275 53.050 0.027 0.000 0.852 165 N CB 0.015 38.514 38.487 0.019 0.000 1.018 165 N HN 0.438 nan 8.380 nan 0.000 0.457 166 V N -0.959 118.993 119.914 0.063 0.000 3.635 166 V HA 0.187 4.307 4.120 -0.000 0.000 0.266 166 V C 1.352 177.540 176.094 0.157 0.000 1.316 166 V CA 0.146 62.513 62.300 0.112 0.000 1.060 166 V CB 0.461 32.335 31.823 0.085 0.000 0.820 166 V HN 0.568 nan 8.190 nan 0.000 0.447 167 S N 0.488 116.247 115.700 0.098 0.000 2.573 167 S HA 0.505 4.975 4.470 -0.000 0.000 0.277 167 S C 0.209 174.892 174.600 0.137 0.000 1.346 167 S CA 0.864 59.127 58.200 0.104 0.000 1.034 167 S CB 0.541 63.773 63.200 0.054 0.000 0.879 167 S HN 1.059 nan 8.310 nan 0.000 0.528 168 G N 1.996 110.898 108.800 0.171 0.000 2.333 168 G HA2 0.161 4.121 3.960 -0.000 0.000 0.330 168 G HA3 0.161 4.121 3.960 -0.000 0.000 0.330 168 G C -0.935 174.095 174.900 0.216 0.000 1.465 168 G CA -0.522 44.648 45.100 0.116 0.000 0.996 168 G HN 1.226 nan 8.290 nan 0.000 0.655 169 I N 0.260 120.884 120.570 0.091 0.000 2.395 169 I HA 0.734 4.904 4.170 -0.000 0.000 0.289 169 I C -0.784 175.382 176.117 0.081 0.000 1.023 169 I CA -0.834 60.549 61.300 0.138 0.000 1.350 169 I CB 0.396 38.432 38.000 0.061 0.000 1.409 169 I HN 0.455 nan 8.210 nan 0.000 0.507 170 Y N 6.525 126.797 120.300 -0.048 0.000 2.534 170 Y HA 0.727 5.277 4.550 -0.000 0.000 0.329 170 Y C -0.011 175.854 175.900 -0.058 0.000 1.154 170 Y CA -0.984 57.078 58.100 -0.064 0.000 1.192 170 Y CB 1.453 39.842 38.460 -0.118 0.000 1.275 170 Y HN 0.481 nan 8.280 nan 0.000 0.491 171 R N 0.387 120.942 120.500 0.092 0.000 2.629 171 R HA 0.523 4.863 4.340 -0.000 0.000 0.266 171 R C -1.803 174.473 176.300 -0.041 0.000 1.051 171 R CA -0.642 55.450 56.100 -0.014 0.000 0.895 171 R CB 2.026 32.303 30.300 -0.038 0.000 1.246 171 R HN 0.812 nan 8.270 nan 0.000 0.459 172 c N 2.058 120.559 118.600 -0.166 0.000 2.470 172 c HA 0.792 5.362 4.570 -0.000 0.000 0.341 172 c C -1.170 172.698 174.090 -0.370 0.000 1.190 172 c CA -0.425 55.856 56.329 -0.079 0.000 1.904 172 c CB 0.608 43.173 42.510 0.092 0.000 2.354 172 c HN 0.747 nan 8.230 nan 0.000 0.509 173 Y N 1.553 121.798 120.300 -0.090 0.000 2.477 173 Y HA 0.559 5.109 4.550 -0.000 0.000 0.347 173 Y C 0.801 176.263 175.900 -0.730 0.000 0.981 173 Y CA -0.103 57.825 58.100 -0.285 0.000 1.033 173 Y CB 1.593 39.915 38.460 -0.230 0.000 1.245 173 Y HN 0.964 nan 8.280 nan 0.000 0.455 174 G N 0.643 108.831 108.800 -1.021 0.000 2.432 174 G HA2 0.301 4.261 3.960 -0.000 0.000 0.257 174 G HA3 0.301 4.261 3.960 -0.000 0.000 0.257 174 G C -1.828 172.268 174.900 -1.341 0.000 1.238 174 G CA -0.223 43.404 45.100 -2.456 0.000 0.838 174 G HN 0.658 nan 8.290 nan 0.000 0.547 175 W N 1.341 121.847 121.300 -1.323 0.000 3.129 175 W HA 0.590 5.250 4.660 -0.000 0.000 0.333 175 W C -1.715 174.442 176.519 -0.603 0.000 1.141 175 W CA -0.901 55.965 57.345 -0.798 0.000 1.224 175 W CB 1.823 30.822 29.460 -0.769 0.000 1.393 175 W HN 0.483 nan 8.180 nan 0.000 0.499 176 Y N 4.239 124.394 120.300 -0.241 0.000 2.364 176 Y HA 0.219 4.769 4.550 -0.000 0.000 0.340 176 Y C 1.319 177.142 175.900 -0.128 0.000 0.975 176 Y CA -0.640 57.404 58.100 -0.093 0.000 1.089 176 Y CB 1.602 39.988 38.460 -0.123 0.000 1.192 176 Y HN 0.413 nan 8.280 nan 0.000 0.454 177 N N 1.897 120.732 118.700 0.225 0.000 2.430 177 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 177 N C 1.495 177.046 175.510 0.068 0.000 1.032 177 N CA 0.891 54.053 53.050 0.186 0.000 0.893 177 N CB 0.102 38.724 38.487 0.226 0.000 0.957 177 N HN 0.755 nan 8.380 nan 0.000 0.442 178 R N 0.878 121.426 120.500 0.080 0.000 2.555 178 R HA 0.241 4.581 4.340 -0.000 0.000 0.272 178 R C 0.941 177.254 176.300 0.021 0.000 1.089 178 R CA 0.453 56.583 56.100 0.050 0.000 1.126 178 R CB -0.915 29.418 30.300 0.055 0.000 1.250 178 R HN 0.327 nan 8.270 nan 0.000 0.551 179 S N -3.327 112.343 115.700 -0.052 0.000 3.750 179 S HA 0.122 4.592 4.470 -0.000 0.000 0.117 179 S C -2.265 172.187 174.600 -0.247 0.000 0.847 179 S CA 0.071 58.247 58.200 -0.040 0.000 0.850 179 S CB 0.287 63.525 63.200 0.062 0.000 1.149 179 S HN 0.152 nan 8.310 nan 0.000 0.694 180 P HA -0.221 nan 4.420 nan 0.000 0.223 180 P C 0.387 177.204 177.300 -0.806 0.000 1.153 180 P CA 1.813 64.261 63.100 -1.087 0.000 0.853 180 P CB -0.359 30.950 31.700 -0.652 0.000 0.777 181 Y N -2.728 117.461 120.300 -0.185 0.000 2.485 181 Y HA 0.266 4.816 4.550 -0.000 0.000 0.260 181 Y C 0.919 176.698 175.900 -0.200 0.000 1.173 181 Y CA -0.290 57.691 58.100 -0.197 0.000 1.252 181 Y CB -0.144 38.228 38.460 -0.148 0.000 1.123 181 Y HN -0.138 nan 8.280 nan 0.000 0.524 182 L N 0.965 122.240 121.223 0.087 0.000 2.277 182 L HA 0.308 4.648 4.340 -0.000 0.000 0.284 182 L C -1.085 176.089 176.870 0.507 0.000 1.028 182 L CA -0.504 54.474 54.840 0.230 0.000 0.835 182 L CB 0.438 42.650 42.059 0.254 0.000 1.215 182 L HN 0.102 nan 8.230 nan 0.000 0.425 183 W N 1.305 122.654 121.300 0.081 0.000 2.578 183 W HA 0.511 5.171 4.660 0.000 0.000 0.353 183 W C 0.816 177.525 176.519 0.316 0.000 1.088 183 W CA -1.288 56.117 57.345 0.100 0.000 1.235 183 W CB 1.450 30.916 29.460 0.011 0.000 1.362 183 W HN 0.489 nan 8.180 nan 0.000 0.592 184 S N 0.601 116.560 115.700 0.433 0.000 2.625 184 S HA 0.403 4.873 4.470 -0.000 0.000 0.258 184 S C -0.105 174.764 174.600 0.448 0.000 1.256 184 S CA -0.317 58.171 58.200 0.480 0.000 0.983 184 S CB 0.144 63.372 63.200 0.047 0.000 1.032 184 S HN 0.155 nan 8.310 nan 0.000 0.572 185 F N 1.656 121.780 119.950 0.289 0.000 2.406 185 F HA 0.434 4.961 4.527 -0.000 0.000 0.327 185 F C -1.937 173.913 175.800 0.085 0.000 1.153 185 F CA -1.668 56.465 58.000 0.221 0.000 1.218 185 F CB -0.001 39.106 39.000 0.179 0.000 1.215 185 F HN 0.343 nan 8.300 nan 0.000 0.570 186 P HA 0.110 nan 4.420 nan 0.000 0.271 186 P C -0.758 176.497 177.300 -0.073 0.000 1.218 186 P CA -0.261 62.705 63.100 -0.223 0.000 0.780 186 P CB 0.763 32.442 31.700 -0.034 0.000 0.901 187 S N 2.125 117.711 115.700 -0.189 0.000 2.596 187 S HA 0.204 4.674 4.470 -0.000 0.000 0.262 187 S C 0.418 175.017 174.600 -0.002 0.000 1.218 187 S CA -0.635 57.548 58.200 -0.028 0.000 0.998 187 S CB -0.210 62.958 63.200 -0.054 0.000 1.060 187 S HN 0.520 nan 8.310 nan 0.000 0.552 188 N N 0.866 119.577 118.700 0.019 0.000 2.399 188 N HA 0.374 5.114 4.740 -0.000 0.000 0.250 188 N C -0.272 175.223 175.510 -0.025 0.000 1.272 188 N CA -0.251 52.813 53.050 0.024 0.000 0.928 188 N CB 0.229 38.745 38.487 0.049 0.000 1.158 188 N HN 0.881 nan 8.380 nan 0.000 0.463 189 A N 0.295 123.116 122.820 0.002 0.000 2.269 189 A HA 0.680 5.000 4.320 -0.000 0.000 0.319 189 A C -0.304 177.280 177.584 -0.000 0.000 1.110 189 A CA -0.794 51.249 52.037 0.010 0.000 0.847 189 A CB 0.598 19.617 19.000 0.032 0.000 1.161 189 A HN 0.654 nan 8.150 nan 0.000 0.497 190 L N 0.875 122.112 121.223 0.024 0.000 2.529 190 L HA 0.424 4.764 4.340 -0.000 0.000 0.260 190 L C 0.495 177.396 176.870 0.052 0.000 0.997 190 L CA -0.332 54.510 54.840 0.004 0.000 0.885 190 L CB 1.448 43.471 42.059 -0.059 0.000 1.185 190 L HN 0.962 nan 8.230 nan 0.000 0.442 191 E N 3.601 123.827 120.200 0.042 0.000 1.775 191 E HA 0.470 4.820 4.350 -0.000 0.000 0.266 191 E C 0.268 176.888 176.600 0.034 0.000 1.191 191 E CA -0.010 56.426 56.400 0.059 0.000 1.048 191 E CB 0.184 29.908 29.700 0.040 0.000 1.081 191 E HN 0.516 nan 8.360 nan 0.000 0.434 192 L N 2.742 123.983 121.223 0.031 0.000 2.462 192 L HA 0.602 4.942 4.340 -0.000 0.000 0.283 192 L C 0.719 177.598 176.870 0.016 0.000 1.166 192 L CA -0.058 54.762 54.840 -0.034 0.000 0.964 192 L CB 0.239 42.189 42.059 -0.182 0.000 1.294 192 L HN 0.712 nan 8.230 nan 0.000 0.449 193 V N 5.153 125.074 119.914 0.012 0.000 2.372 193 V HA 0.491 4.611 4.120 -0.000 0.000 0.261 193 V C 0.292 176.391 176.094 0.008 0.000 1.055 193 V CA -0.247 62.065 62.300 0.019 0.000 0.930 193 V CB 1.141 32.974 31.823 0.016 0.000 1.031 193 V HN 0.598 nan 8.190 nan 0.000 0.479 194 V N 7.816 127.738 119.914 0.014 0.000 2.385 194 V HA 0.604 4.724 4.120 -0.000 0.000 0.269 194 V C 0.595 176.694 176.094 0.009 0.000 1.043 194 V CA 0.488 62.792 62.300 0.007 0.000 0.906 194 V CB 1.241 33.069 31.823 0.009 0.000 0.995 194 V HN 1.100 nan 8.190 nan 0.000 0.467 195 T N 0.000 114.557 114.554 0.005 0.000 3.816 195 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 195 T CA 0.000 62.103 62.100 0.005 0.000 1.349 195 T CB 0.000 68.871 68.868 0.005 0.000 0.612 195 T HN 0.000 nan 8.240 nan 0.000 0.658