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 1jje_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLPDLKIEKL DEGVYVHTSF EEVNGWGVVP KHGLVVLVNA EAYLIDTPFT DATA SEQUENCE AKDTEKLVTW FVERGYKIKG SISSHFHSDS TGGIEWLNSR SIPTYASELT DATA SEQUENCE NELLKKDGKV QATNSFSGVN YWLVKNKIEV FYPGPGHTPD NVVVWLPERK DATA SEQUENCE ILFGGCFIKP YGLGNLGDAN IEAWPKSAKL LKSKYGKAKL VVPSHSEVGD DATA SEQUENCE ASLLKLTLEQ AVKGLNESKK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.574 174.600 -0.043 0.000 1.055 3 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 3 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 4 L N 1.400 122.598 121.223 -0.041 0.000 2.331 4 L HA 0.677 5.017 4.340 0.000 0.000 0.275 4 L C -2.141 174.679 176.870 -0.083 0.000 1.022 4 L CA -2.320 52.489 54.840 -0.052 0.000 0.812 4 L CB 0.894 42.941 42.059 -0.019 0.000 1.257 4 L HN 0.168 nan 8.230 nan 0.000 0.435 5 P HA 0.048 nan 4.420 nan 0.000 0.267 5 P C -1.240 175.993 177.300 -0.112 0.000 1.200 5 P CA -0.258 62.637 63.100 -0.341 0.000 0.772 5 P CB 0.351 31.411 31.700 -1.067 0.000 0.855 6 D N 0.615 120.972 120.400 -0.072 0.000 2.372 6 D HA 0.112 4.752 4.640 0.000 0.000 0.243 6 D C 0.078 176.489 176.300 0.185 0.000 1.121 6 D CA -0.294 53.735 54.000 0.049 0.000 0.898 6 D CB 0.171 40.981 40.800 0.017 0.000 1.202 6 D HN 0.178 nan 8.370 nan 0.000 0.428 7 L N 1.836 123.157 121.223 0.164 0.000 2.578 7 L HA -0.007 4.333 4.340 0.000 0.000 0.279 7 L C -0.185 176.754 176.870 0.115 0.000 1.227 7 L CA 0.711 55.645 54.840 0.156 0.000 0.900 7 L CB -0.018 42.078 42.059 0.060 0.000 1.144 7 L HN 0.244 nan 8.230 nan 0.000 0.496 8 K N 6.695 127.182 120.400 0.145 0.000 2.164 8 K HA 0.645 4.965 4.320 0.000 0.000 0.258 8 K C -1.080 175.521 176.600 0.002 0.000 0.951 8 K CA -0.484 55.850 56.287 0.080 0.000 0.844 8 K CB 1.766 34.360 32.500 0.156 0.000 1.099 8 K HN 0.529 nan 8.250 nan 0.000 0.435 9 I N 2.843 123.343 120.570 -0.117 0.000 2.468 9 I HA 0.245 4.415 4.170 0.000 0.000 0.285 9 I C -0.960 175.102 176.117 -0.090 0.000 1.039 9 I CA -0.705 60.480 61.300 -0.192 0.000 1.074 9 I CB 1.801 39.390 38.000 -0.685 0.000 1.228 9 I HN 0.660 nan 8.210 nan 0.000 0.436 10 E N 5.078 125.314 120.200 0.060 0.000 2.314 10 E HA 0.407 4.757 4.350 0.000 0.000 0.272 10 E C -1.114 175.525 176.600 0.065 0.000 0.884 10 E CA -1.169 55.272 56.400 0.069 0.000 0.753 10 E CB 2.778 32.491 29.700 0.022 0.000 1.213 10 E HN 0.386 nan 8.360 nan 0.000 0.432 11 K N 2.220 122.593 120.400 -0.045 0.000 2.298 11 K HA 0.160 4.481 4.320 0.000 0.000 0.280 11 K C -0.164 176.270 176.600 -0.276 0.000 1.032 11 K CA -0.251 55.778 56.287 -0.431 0.000 0.958 11 K CB 0.655 32.922 32.500 -0.388 0.000 0.978 11 K HN 0.577 nan 8.250 nan 0.000 0.472 12 L N 2.576 123.612 121.223 -0.312 0.000 2.609 12 L HA 0.393 4.733 4.340 0.000 0.000 0.230 12 L C -0.665 176.105 176.870 -0.167 0.000 1.064 12 L CA 0.880 55.610 54.840 -0.184 0.000 0.873 12 L CB 0.453 42.421 42.059 -0.152 0.000 1.139 12 L HN 0.862 nan 8.230 nan 0.000 0.490 13 D N -1.479 118.790 120.400 -0.218 0.000 2.764 13 D HA 0.113 4.753 4.640 0.000 0.000 0.293 13 D C -1.255 174.941 176.300 -0.174 0.000 1.287 13 D CA -0.414 53.490 54.000 -0.159 0.000 0.768 13 D CB 1.057 41.781 40.800 -0.126 0.000 1.288 13 D HN -0.195 nan 8.370 nan 0.000 0.426 14 E N 0.321 120.463 120.200 -0.096 0.000 2.493 14 E HA 0.388 4.738 4.350 0.000 0.000 0.255 14 E C 1.134 177.722 176.600 -0.019 0.000 0.999 14 E CA 1.076 57.450 56.400 -0.044 0.000 0.934 14 E CB 0.011 29.705 29.700 -0.010 0.000 0.940 14 E HN 0.733 nan 8.360 nan 0.000 0.473 15 G N 2.063 110.895 108.800 0.053 0.000 2.168 15 G HA2 -0.286 3.674 3.960 0.000 0.000 0.263 15 G HA3 -0.286 3.674 3.960 0.000 0.000 0.263 15 G C 0.170 175.162 174.900 0.153 0.000 0.977 15 G CA 0.416 45.620 45.100 0.173 0.000 0.659 15 G HN 0.385 nan 8.290 nan 0.000 0.533 16 V N 0.496 120.388 119.914 -0.036 0.000 2.444 16 V HA 0.685 4.805 4.120 0.000 0.000 0.294 16 V C -0.473 175.508 176.094 -0.189 0.000 1.022 16 V CA -1.084 61.192 62.300 -0.040 0.000 0.850 16 V CB 1.228 32.990 31.823 -0.101 0.000 0.992 16 V HN 0.231 nan 8.190 nan 0.000 0.426 17 Y N 2.594 122.901 120.300 0.012 0.000 2.509 17 Y HA 0.676 5.226 4.550 0.000 0.000 0.341 17 Y C 0.078 175.969 175.900 -0.014 0.000 1.038 17 Y CA -1.002 57.122 58.100 0.040 0.000 1.089 17 Y CB 2.177 40.739 38.460 0.170 0.000 1.241 17 Y HN 0.351 nan 8.280 nan 0.000 0.468 18 V N 2.633 122.599 119.914 0.087 0.000 2.427 18 V HA 0.288 4.408 4.120 0.000 0.000 0.286 18 V C -0.770 175.356 176.094 0.053 0.000 1.034 18 V CA -0.824 61.467 62.300 -0.016 0.000 0.893 18 V CB 0.777 32.548 31.823 -0.087 0.000 0.982 18 V HN 0.856 nan 8.190 nan 0.000 0.452 19 H N 0.909 119.989 119.070 0.016 0.000 2.466 19 H HA 0.771 5.327 4.556 0.000 0.000 0.338 19 H C -0.594 174.744 175.328 0.018 0.000 1.091 19 H CA -0.688 55.363 56.048 0.004 0.000 1.207 19 H CB 1.328 31.077 29.762 -0.023 0.000 1.466 19 H HN 0.460 nan 8.280 nan 0.000 0.493 20 T N 3.254 117.867 114.554 0.098 0.000 2.786 20 T HA 0.467 4.817 4.350 0.000 0.000 0.283 20 T C -0.432 174.217 174.700 -0.085 0.000 0.992 20 T CA -0.884 61.190 62.100 -0.043 0.000 0.954 20 T CB 0.791 69.655 68.868 -0.007 0.000 0.934 20 T HN 0.846 nan 8.240 nan 0.000 0.440 21 S N 2.259 117.855 115.700 -0.173 0.000 2.600 21 S HA 0.881 5.351 4.470 0.000 0.000 0.300 21 S C -1.156 173.353 174.600 -0.152 0.000 1.087 21 S CA -0.871 57.334 58.200 0.008 0.000 0.965 21 S CB 1.084 64.430 63.200 0.243 0.000 1.089 21 S HN 0.411 nan 8.310 nan 0.000 0.496 22 F N 0.372 120.449 119.950 0.211 0.000 2.546 22 F HA 0.834 5.361 4.527 -0.000 0.000 0.320 22 F C 0.200 175.807 175.800 -0.323 0.000 1.076 22 F CA -0.479 57.544 58.000 0.038 0.000 0.928 22 F CB 2.168 41.171 39.000 0.005 0.000 1.189 22 F HN 0.750 nan 8.300 nan 0.000 0.465 23 E N 0.964 120.886 120.200 -0.464 0.000 2.392 23 E HA 0.255 4.605 4.350 0.000 0.000 0.279 23 E C -1.587 174.813 176.600 -0.334 0.000 0.964 23 E CA -0.858 55.137 56.400 -0.676 0.000 0.777 23 E CB 1.646 30.352 29.700 -1.657 0.000 1.249 23 E HN 0.591 nan 8.360 nan 0.000 0.449 24 E N 1.992 122.080 120.200 -0.186 0.000 2.290 24 E HA 0.445 4.795 4.350 0.000 0.000 0.277 24 E C -1.147 175.433 176.600 -0.034 0.000 1.035 24 E CA -0.496 55.863 56.400 -0.068 0.000 0.873 24 E CB 0.842 30.518 29.700 -0.041 0.000 1.029 24 E HN 0.193 nan 8.360 nan 0.000 0.419 25 V N 7.658 127.617 119.914 0.075 0.000 2.349 25 V HA 0.198 4.319 4.120 0.000 0.000 0.284 25 V C 0.633 176.845 176.094 0.197 0.000 1.014 25 V CA 0.035 62.444 62.300 0.181 0.000 0.826 25 V CB -0.125 31.886 31.823 0.312 0.000 1.009 25 V HN 1.130 nan 8.190 nan 0.000 0.431 26 N N 4.113 122.834 118.700 0.035 0.000 1.347 26 N HA -0.313 4.427 4.740 0.000 0.000 0.141 26 N C 1.241 176.644 175.510 -0.178 0.000 0.677 26 N CA 1.573 54.544 53.050 -0.131 0.000 1.016 26 N CB -1.297 36.952 38.487 -0.396 0.000 1.268 26 N HN 0.778 nan 8.380 nan 0.000 0.487 27 G N -2.188 106.377 108.800 -0.393 0.000 3.088 27 G HA2 0.115 4.075 3.960 0.000 0.000 0.217 27 G HA3 0.115 4.075 3.960 0.000 0.000 0.217 27 G C 0.519 175.272 174.900 -0.244 0.000 1.159 27 G CA 0.221 45.122 45.100 -0.332 0.000 0.760 27 G HN 0.599 nan 8.290 nan 0.000 0.550 28 W N 1.236 122.526 121.300 -0.016 0.000 3.256 28 W HA 0.361 5.021 4.660 -0.000 0.000 0.269 28 W C 1.332 177.842 176.519 -0.015 0.000 1.310 28 W CA 0.196 57.531 57.345 -0.016 0.000 1.673 28 W CB -0.432 29.014 29.460 -0.023 0.000 1.115 28 W HN 0.348 nan 8.180 nan 0.000 0.686 29 G N 0.531 109.422 108.800 0.152 0.000 2.693 29 G HA2 -0.260 3.700 3.960 0.000 0.000 0.226 29 G HA3 -0.260 3.700 3.960 0.000 0.000 0.226 29 G C -0.663 174.298 174.900 0.101 0.000 1.354 29 G CA -0.659 44.500 45.100 0.098 0.000 0.873 29 G HN -0.113 nan 8.290 nan 0.000 0.562 30 V N 0.211 120.170 119.914 0.076 0.000 2.521 30 V HA 0.404 4.524 4.120 0.000 0.000 0.286 30 V C 0.917 177.088 176.094 0.129 0.000 1.034 30 V CA -0.154 62.195 62.300 0.081 0.000 1.045 30 V CB 1.086 32.953 31.823 0.074 0.000 0.974 30 V HN 0.848 nan 8.190 nan 0.000 0.480 31 V N 8.313 128.296 119.914 0.115 0.000 2.398 31 V HA 0.397 4.517 4.120 0.000 0.000 0.286 31 V C -2.100 174.105 176.094 0.186 0.000 1.026 31 V CA -1.780 60.597 62.300 0.127 0.000 0.868 31 V CB 1.866 33.740 31.823 0.084 0.000 0.982 31 V HN 0.753 nan 8.190 nan 0.000 0.443 32 P HA 0.400 nan 4.420 nan 0.000 0.278 32 P C -1.170 176.064 177.300 -0.110 0.000 1.238 32 P CA -0.724 62.233 63.100 -0.240 0.000 0.794 32 P CB 1.354 32.913 31.700 -0.234 0.000 0.955 33 K N 2.151 122.380 120.400 -0.284 0.000 2.507 33 K HA 0.372 4.692 4.320 0.000 0.000 0.252 33 K C -1.260 175.063 176.600 -0.462 0.000 0.943 33 K CA -0.528 55.550 56.287 -0.347 0.000 0.808 33 K CB 0.507 32.758 32.500 -0.415 0.000 1.142 33 K HN 0.470 nan 8.250 nan 0.000 0.426 34 H N 1.418 120.348 119.070 -0.232 0.000 2.489 34 H HA 0.594 5.150 4.556 -0.000 0.000 0.322 34 H C 0.354 175.526 175.328 -0.261 0.000 1.091 34 H CA -0.406 55.506 56.048 -0.226 0.000 1.291 34 H CB 1.917 31.615 29.762 -0.105 0.000 1.436 34 H HN 0.801 nan 8.280 nan 0.000 0.480 35 G N 1.807 110.242 108.800 -0.608 0.000 2.816 35 G HA2 0.600 4.560 3.960 0.000 0.000 0.288 35 G HA3 0.600 4.560 3.960 0.000 0.000 0.288 35 G C -1.282 173.075 174.900 -0.905 0.000 1.334 35 G CA -0.879 43.645 45.100 -0.960 0.000 0.978 35 G HN 0.447 nan 8.290 nan 0.000 0.493 36 L N -0.595 120.263 121.223 -0.608 0.000 2.319 36 L HA 0.684 5.024 4.340 0.000 0.000 0.267 36 L C -0.667 176.217 176.870 0.024 0.000 1.011 36 L CA -1.216 53.482 54.840 -0.237 0.000 0.818 36 L CB 2.340 44.239 42.059 -0.265 0.000 1.316 36 L HN 0.176 nan 8.230 nan 0.000 0.432 37 V N 2.084 122.033 119.914 0.058 0.000 2.409 37 V HA 0.358 4.478 4.120 0.000 0.000 0.291 37 V C -0.239 175.831 176.094 -0.039 0.000 1.020 37 V CA -0.633 61.608 62.300 -0.098 0.000 0.848 37 V CB 1.934 33.499 31.823 -0.431 0.000 0.990 37 V HN 0.398 nan 8.190 nan 0.000 0.430 38 V N 6.522 126.411 119.914 -0.042 0.000 2.347 38 V HA 0.430 4.550 4.120 0.000 0.000 0.280 38 V C -0.035 176.092 176.094 0.055 0.000 1.021 38 V CA -0.476 61.832 62.300 0.012 0.000 0.847 38 V CB 1.456 33.262 31.823 -0.028 0.000 0.990 38 V HN 0.636 nan 8.190 nan 0.000 0.444 39 L N 5.407 126.673 121.223 0.072 0.000 2.265 39 L HA 0.475 4.815 4.340 0.000 0.000 0.288 39 L C -0.265 176.694 176.870 0.148 0.000 1.058 39 L CA -0.494 54.404 54.840 0.098 0.000 0.809 39 L CB 1.550 43.666 42.059 0.094 0.000 1.179 39 L HN 0.375 nan 8.230 nan 0.000 0.429 40 V N 5.198 125.232 119.914 0.201 0.000 2.220 40 V HA 0.247 4.367 4.120 0.000 0.000 0.265 40 V C 0.294 176.498 176.094 0.184 0.000 1.078 40 V CA -0.326 62.077 62.300 0.172 0.000 0.872 40 V CB -0.134 31.800 31.823 0.185 0.000 1.121 40 V HN 0.953 nan 8.190 nan 0.000 0.460 41 N N 3.415 122.220 118.700 0.175 0.000 1.504 41 N HA -0.316 4.424 4.740 0.000 0.000 0.155 41 N C 1.403 177.076 175.510 0.270 0.000 0.736 41 N CA 2.057 55.215 53.050 0.179 0.000 1.095 41 N CB -1.067 37.488 38.487 0.113 0.000 1.315 41 N HN 0.663 nan 8.380 nan 0.000 0.467 42 A N 1.303 124.230 122.820 0.179 0.000 2.238 42 A HA 0.107 4.427 4.320 0.000 0.000 0.210 42 A C 0.278 178.021 177.584 0.265 0.000 1.179 42 A CA 0.409 52.542 52.037 0.160 0.000 0.827 42 A CB -0.086 18.903 19.000 -0.019 0.000 0.856 42 A HN 0.442 nan 8.150 nan 0.000 0.488 43 E N 0.876 121.206 120.200 0.216 0.000 2.180 43 E HA 0.470 4.820 4.350 0.000 0.000 0.283 43 E C -0.332 176.335 176.600 0.113 0.000 1.061 43 E CA -0.284 56.196 56.400 0.133 0.000 0.861 43 E CB 1.058 30.857 29.700 0.166 0.000 1.056 43 E HN 0.379 nan 8.360 nan 0.000 0.407 44 A N 4.095 126.891 122.820 -0.041 0.000 2.317 44 A HA 0.515 4.835 4.320 0.000 0.000 0.327 44 A C -1.373 176.028 177.584 -0.305 0.000 1.178 44 A CA -0.506 51.444 52.037 -0.145 0.000 0.817 44 A CB 0.405 19.232 19.000 -0.288 0.000 1.189 44 A HN 0.538 nan 8.150 nan 0.000 0.489 45 Y N 1.827 122.048 120.300 -0.133 0.000 2.341 45 Y HA 0.458 5.008 4.550 0.000 0.000 0.338 45 Y C 0.009 175.827 175.900 -0.136 0.000 0.965 45 Y CA -0.593 57.448 58.100 -0.098 0.000 1.108 45 Y CB 1.703 40.115 38.460 -0.080 0.000 1.180 45 Y HN 0.521 nan 8.280 nan 0.000 0.458 46 L N 5.096 126.330 121.223 0.018 0.000 2.290 46 L HA 0.359 4.699 4.340 0.000 0.000 0.284 46 L C -0.582 176.300 176.870 0.020 0.000 1.078 46 L CA -0.559 54.268 54.840 -0.021 0.000 0.815 46 L CB 0.547 42.575 42.059 -0.052 0.000 1.162 46 L HN 0.475 nan 8.230 nan 0.000 0.435 47 I N 3.185 123.728 120.570 -0.044 0.000 2.307 47 I HA 0.307 4.478 4.170 0.000 0.000 0.287 47 I C -0.423 175.563 176.117 -0.219 0.000 1.054 47 I CA -0.051 61.146 61.300 -0.171 0.000 1.218 47 I CB 0.078 37.858 38.000 -0.366 0.000 1.398 47 I HN 0.600 nan 8.210 nan 0.000 0.475 48 D N 2.363 122.733 120.400 -0.050 0.000 10.739 48 D HA -0.136 4.504 4.640 0.000 0.000 0.334 48 D C 0.252 176.607 176.300 0.092 0.000 3.121 48 D CA 0.771 54.790 54.000 0.032 0.000 2.717 48 D CB 0.289 41.082 40.800 -0.012 0.000 1.202 48 D HN 0.749 nan 8.370 nan 0.000 0.937 49 T N -1.068 113.530 114.554 0.072 0.000 2.918 49 T HA 0.738 5.088 4.350 0.000 0.000 0.283 49 T C -2.462 172.269 174.700 0.051 0.000 1.001 49 T CA -1.585 60.534 62.100 0.032 0.000 1.041 49 T CB 1.755 70.645 68.868 0.037 0.000 1.028 49 T HN 0.037 nan 8.240 nan 0.000 0.511 50 P HA 0.088 nan 4.420 nan 0.000 0.272 50 P C 0.440 177.772 177.300 0.052 0.000 1.243 50 P CA -0.274 62.855 63.100 0.047 0.000 0.803 50 P CB 0.180 31.891 31.700 0.018 0.000 0.974 51 F N -1.192 118.788 119.950 0.050 0.000 2.161 51 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 51 F C 1.697 177.520 175.800 0.039 0.000 1.089 51 F CA 1.775 59.806 58.000 0.051 0.000 1.282 51 F CB -0.752 38.280 39.000 0.053 0.000 1.010 51 F HN 0.259 nan 8.300 nan 0.000 0.485 52 T N -3.841 110.844 114.554 0.219 0.000 2.930 52 T HA 0.701 5.051 4.350 0.000 0.000 0.290 52 T C 0.968 175.685 174.700 0.029 0.000 1.052 52 T CA -0.448 61.722 62.100 0.117 0.000 1.017 52 T CB 1.741 70.661 68.868 0.086 0.000 1.137 52 T HN 0.007 nan 8.240 nan 0.000 0.511 53 A N 0.980 123.814 122.820 0.023 0.000 1.902 53 A HA -0.055 4.265 4.320 0.000 0.000 0.217 53 A C 2.237 179.662 177.584 -0.265 0.000 1.181 53 A CA 2.114 54.117 52.037 -0.057 0.000 0.623 53 A CB -0.938 18.110 19.000 0.079 0.000 0.818 53 A HN 0.995 nan 8.150 nan 0.000 0.443 54 K N -0.497 119.818 120.400 -0.142 0.000 2.057 54 K HA -0.186 4.134 4.320 0.000 0.000 0.207 54 K C 1.257 177.738 176.600 -0.197 0.000 1.049 54 K CA 1.795 57.980 56.287 -0.170 0.000 0.931 54 K CB -0.207 32.256 32.500 -0.062 0.000 0.714 54 K HN 0.293 nan 8.250 nan 0.000 0.440 55 D N -0.129 120.203 120.400 -0.114 0.000 2.224 55 D HA -0.074 4.566 4.640 0.000 0.000 0.205 55 D C 1.581 177.773 176.300 -0.182 0.000 0.965 55 D CA 1.182 55.129 54.000 -0.088 0.000 0.852 55 D CB -0.109 40.702 40.800 0.018 0.000 0.947 55 D HN 0.298 nan 8.370 nan 0.000 0.494 56 T N 0.272 114.669 114.554 -0.261 0.000 2.777 56 T HA -0.139 4.211 4.350 0.000 0.000 0.266 56 T C 1.806 176.146 174.700 -0.601 0.000 1.040 56 T CA 1.129 63.023 62.100 -0.342 0.000 1.141 56 T CB -0.004 68.716 68.868 -0.245 0.000 0.868 56 T HN 0.274 nan 8.240 nan 0.000 0.444 57 E N 1.161 120.783 120.200 -0.964 0.000 2.031 57 E HA -0.146 4.204 4.350 0.000 0.000 0.193 57 E C 2.281 178.655 176.600 -0.376 0.000 0.994 57 E CA 1.037 56.782 56.400 -1.092 0.000 0.800 57 E CB -0.005 29.101 29.700 -0.991 0.000 0.752 57 E HN 0.305 nan 8.360 nan 0.000 0.447 58 K N 0.160 120.418 120.400 -0.236 0.000 2.034 58 K HA -0.228 4.092 4.320 0.000 0.000 0.214 58 K C 2.307 178.915 176.600 0.014 0.000 1.051 58 K CA 1.527 57.775 56.287 -0.065 0.000 0.931 58 K CB -0.344 32.128 32.500 -0.047 0.000 0.715 58 K HN 0.143 nan 8.250 nan 0.000 0.446 59 L N 0.894 122.090 121.223 -0.044 0.000 1.989 59 L HA -0.191 4.149 4.340 0.000 0.000 0.211 59 L C 2.104 179.092 176.870 0.196 0.000 1.071 59 L CA 1.571 56.431 54.840 0.034 0.000 0.749 59 L CB -0.577 41.400 42.059 -0.137 0.000 0.890 59 L HN -0.052 nan 8.230 nan 0.000 0.431 60 V N -0.705 119.253 119.914 0.074 0.000 2.295 60 V HA -0.311 3.809 4.120 0.000 0.000 0.246 60 V C 2.494 178.735 176.094 0.245 0.000 1.049 60 V CA 2.284 64.690 62.300 0.177 0.000 1.024 60 V CB -0.960 30.978 31.823 0.191 0.000 0.648 60 V HN 0.572 nan 8.190 nan 0.000 0.447 61 T N -1.655 113.007 114.554 0.181 0.000 2.833 61 T HA -0.248 4.102 4.350 0.000 0.000 0.269 61 T C 1.384 176.182 174.700 0.164 0.000 1.054 61 T CA 1.695 63.895 62.100 0.166 0.000 1.135 61 T CB -0.349 68.591 68.868 0.120 0.000 0.869 61 T HN 0.715 nan 8.240 nan 0.000 0.466 62 W N 0.648 121.960 121.300 0.020 0.000 2.358 62 W HA -0.076 4.585 4.660 0.001 0.000 0.303 62 W C 1.446 177.873 176.519 -0.154 0.000 1.208 62 W CA 1.036 58.331 57.345 -0.084 0.000 1.274 62 W CB -0.367 29.008 29.460 -0.142 0.000 1.138 62 W HN 0.207 nan 8.180 nan 0.000 0.515 63 F N -1.188 118.881 119.950 0.199 0.000 2.234 63 F HA -0.111 4.416 4.527 0.000 0.000 0.296 63 F C 2.258 178.112 175.800 0.090 0.000 1.089 63 F CA 1.239 59.288 58.000 0.081 0.000 1.343 63 F CB -1.204 37.833 39.000 0.063 0.000 1.040 63 F HN -0.368 nan 8.300 nan 0.000 0.498 64 V N 0.033 120.100 119.914 0.255 0.000 2.332 64 V HA -0.309 3.811 4.120 0.000 0.000 0.248 64 V C 2.271 178.401 176.094 0.060 0.000 1.055 64 V CA 2.050 64.445 62.300 0.160 0.000 1.038 64 V CB -0.459 31.452 31.823 0.147 0.000 0.651 64 V HN 0.314 nan 8.190 nan 0.000 0.450 65 E N -0.496 119.699 120.200 -0.008 0.000 2.160 65 E HA -0.227 4.123 4.350 0.000 0.000 0.195 65 E C 2.270 178.776 176.600 -0.157 0.000 0.991 65 E CA 1.112 57.455 56.400 -0.096 0.000 0.810 65 E CB -0.018 29.584 29.700 -0.163 0.000 0.742 65 E HN 0.472 nan 8.360 nan 0.000 0.466 66 R N -1.664 118.718 120.500 -0.196 0.000 2.317 66 R HA 0.092 4.432 4.340 0.000 0.000 0.208 66 R C 0.890 177.136 176.300 -0.090 0.000 0.914 66 R CA 0.549 56.536 56.100 -0.189 0.000 1.060 66 R CB 0.912 31.018 30.300 -0.324 0.000 1.015 66 R HN 0.248 nan 8.270 nan 0.000 0.498 67 G N -0.813 107.970 108.800 -0.029 0.000 2.168 67 G HA2 -0.253 3.707 3.960 0.000 0.000 0.197 67 G HA3 -0.253 3.707 3.960 0.000 0.000 0.197 67 G C -0.332 174.503 174.900 -0.108 0.000 0.997 67 G CA -0.589 44.454 45.100 -0.095 0.000 0.658 67 G HN 0.168 nan 8.290 nan 0.000 0.513 68 Y N 0.411 120.739 120.300 0.047 0.000 2.326 68 Y HA 0.574 5.124 4.550 0.000 0.000 0.324 68 Y C 0.873 176.799 175.900 0.044 0.000 1.291 68 Y CA -0.322 57.819 58.100 0.068 0.000 1.348 68 Y CB 0.810 39.351 38.460 0.135 0.000 1.294 68 Y HN 0.142 nan 8.280 nan 0.000 0.525 69 K N 2.801 123.309 120.400 0.180 0.000 2.263 69 K HA 0.356 4.676 4.320 0.000 0.000 0.272 69 K C -1.278 175.331 176.600 0.015 0.000 1.033 69 K CA -0.503 55.828 56.287 0.073 0.000 0.884 69 K CB 0.247 32.766 32.500 0.032 0.000 1.107 69 K HN 0.505 nan 8.250 nan 0.000 0.460 70 I N 5.451 126.024 120.570 0.004 0.000 2.483 70 I HA 0.025 4.195 4.170 0.000 0.000 0.291 70 I C 0.849 176.883 176.117 -0.139 0.000 1.112 70 I CA 0.123 61.378 61.300 -0.074 0.000 1.350 70 I CB 0.594 38.592 38.000 -0.003 0.000 1.419 70 I HN 0.703 nan 8.210 nan 0.000 0.523 71 K N 4.176 124.371 120.400 -0.342 0.000 2.356 71 K HA 0.296 4.616 4.320 0.000 0.000 0.195 71 K C 0.815 177.283 176.600 -0.219 0.000 1.037 71 K CA 0.135 56.218 56.287 -0.341 0.000 1.014 71 K CB 0.929 33.083 32.500 -0.576 0.000 0.815 71 K HN 0.875 nan 8.250 nan 0.000 0.507 72 G N -0.511 108.153 108.800 -0.227 0.000 2.325 72 G HA2 0.167 4.127 3.960 0.000 0.000 0.297 72 G HA3 0.167 4.127 3.960 0.000 0.000 0.297 72 G C -1.548 173.439 174.900 0.144 0.000 1.448 72 G CA -0.579 44.587 45.100 0.110 0.000 0.838 72 G HN -0.120 nan 8.290 nan 0.000 0.579 73 S N -0.869 115.001 115.700 0.283 0.000 2.538 73 S HA 0.704 5.174 4.470 0.000 0.000 0.288 73 S C -1.262 173.534 174.600 0.327 0.000 1.108 73 S CA -0.465 57.874 58.200 0.233 0.000 0.971 73 S CB 1.435 64.736 63.200 0.169 0.000 1.041 73 S HN 1.118 nan 8.310 nan 0.000 0.483 74 I N 3.033 123.744 120.570 0.235 0.000 2.509 74 I HA 0.611 4.781 4.170 0.000 0.000 0.293 74 I C -0.698 175.547 176.117 0.213 0.000 1.020 74 I CA -0.212 61.250 61.300 0.269 0.000 1.088 74 I CB 1.954 40.071 38.000 0.195 0.000 1.267 74 I HN 0.489 nan 8.210 nan 0.000 0.430 75 S N 4.210 120.059 115.700 0.248 0.000 2.437 75 S HA 0.277 4.747 4.470 0.000 0.000 0.305 75 S C 0.899 175.652 174.600 0.255 0.000 1.109 75 S CA -0.151 58.175 58.200 0.210 0.000 1.099 75 S CB 1.309 64.608 63.200 0.164 0.000 1.004 75 S HN 0.742 nan 8.310 nan 0.000 0.475 76 S N 1.731 117.604 115.700 0.289 0.000 2.527 76 S HA 0.029 4.499 4.470 0.000 0.000 0.222 76 S C 0.511 175.311 174.600 0.333 0.000 0.985 76 S CA 0.313 58.697 58.200 0.306 0.000 0.921 76 S CB -0.341 63.061 63.200 0.337 0.000 0.772 76 S HN 0.934 nan 8.310 nan 0.000 0.529 77 H N -1.231 117.905 119.070 0.110 0.000 2.904 77 H HA 0.193 4.749 4.556 -0.000 0.000 0.290 77 H C 0.039 175.409 175.328 0.071 0.000 1.437 77 H CA -0.687 55.409 56.048 0.079 0.000 1.147 77 H CB -0.391 29.388 29.762 0.029 0.000 1.824 77 H HN 0.089 nan 8.280 nan 0.000 0.505 78 F N 0.317 120.081 119.950 -0.309 0.000 2.558 78 F HA 0.270 4.797 4.527 0.000 0.000 0.298 78 F C 0.583 176.229 175.800 -0.257 0.000 1.119 78 F CA 0.017 57.876 58.000 -0.235 0.000 1.451 78 F CB -0.847 38.073 39.000 -0.133 0.000 1.091 78 F HN 0.461 nan 8.300 nan 0.000 0.563 79 H N 0.907 119.207 119.070 -1.283 0.000 2.871 79 H HA 0.043 4.599 4.556 -0.000 0.000 0.355 79 H C 1.616 176.713 175.328 -0.386 0.000 1.092 79 H CA 0.047 55.584 56.048 -0.852 0.000 1.420 79 H CB 0.938 30.325 29.762 -0.625 0.000 1.400 79 H HN 0.288 nan 8.280 nan 0.000 0.604 80 S N 0.974 116.659 115.700 -0.024 0.000 2.507 80 S HA -0.164 4.306 4.470 0.000 0.000 0.235 80 S C 1.264 175.870 174.600 0.009 0.000 0.988 80 S CA 1.007 59.230 58.200 0.038 0.000 0.944 80 S CB -0.080 63.187 63.200 0.111 0.000 0.762 80 S HN 0.786 nan 8.310 nan 0.000 0.526 81 D N 1.143 121.505 120.400 -0.063 0.000 2.348 81 D HA 0.045 4.685 4.640 0.000 0.000 0.216 81 D C 1.385 177.560 176.300 -0.207 0.000 0.970 81 D CA 0.689 54.439 54.000 -0.417 0.000 0.889 81 D CB -0.463 40.039 40.800 -0.497 0.000 0.912 81 D HN 0.461 nan 8.370 nan 0.000 0.524 82 S N -1.024 114.650 115.700 -0.044 0.000 2.514 82 S HA 0.016 4.486 4.470 0.000 0.000 0.223 82 S C 1.616 176.237 174.600 0.036 0.000 1.046 82 S CA 0.684 58.910 58.200 0.044 0.000 0.914 82 S CB 0.481 63.795 63.200 0.190 0.000 0.807 82 S HN 0.573 nan 8.310 nan 0.000 0.497 83 T N -1.328 113.234 114.554 0.012 0.000 3.040 83 T HA 0.265 4.615 4.350 0.000 0.000 0.266 83 T C 1.803 176.544 174.700 0.068 0.000 1.005 83 T CA 0.507 62.636 62.100 0.050 0.000 0.906 83 T CB 0.292 69.190 68.868 0.049 0.000 1.082 83 T HN 0.213 nan 8.240 nan 0.000 0.531 84 G N 1.766 110.606 108.800 0.067 0.000 2.475 84 G HA2 0.036 3.996 3.960 0.000 0.000 0.220 84 G HA3 0.036 3.996 3.960 0.000 0.000 0.220 84 G C 1.376 176.340 174.900 0.107 0.000 1.125 84 G CA 0.576 45.736 45.100 0.101 0.000 0.755 84 G HN 0.654 nan 8.290 nan 0.000 0.565 85 G N -0.187 108.673 108.800 0.099 0.000 3.189 85 G HA2 0.256 4.216 3.960 0.000 0.000 0.225 85 G HA3 0.256 4.216 3.960 0.000 0.000 0.225 85 G C 1.420 176.425 174.900 0.175 0.000 1.159 85 G CA -0.226 44.953 45.100 0.131 0.000 0.763 85 G HN 0.400 nan 8.290 nan 0.000 0.549 86 I N 0.367 121.018 120.570 0.134 0.000 2.208 86 I HA -0.217 3.953 4.170 0.000 0.000 0.245 86 I C 2.613 178.804 176.117 0.123 0.000 1.097 86 I CA 1.566 62.939 61.300 0.122 0.000 1.363 86 I CB 0.061 38.116 38.000 0.092 0.000 1.051 86 I HN 0.330 nan 8.210 nan 0.000 0.413 87 E N 0.251 120.528 120.200 0.127 0.000 2.038 87 E HA -0.320 4.030 4.350 0.000 0.000 0.195 87 E C 2.134 178.811 176.600 0.130 0.000 1.000 87 E CA 1.946 58.411 56.400 0.109 0.000 0.803 87 E CB -0.323 29.444 29.700 0.111 0.000 0.750 87 E HN 0.511 nan 8.360 nan 0.000 0.448 88 W N 0.970 122.285 121.300 0.025 0.000 2.358 88 W HA -0.148 4.512 4.660 -0.000 0.000 0.303 88 W C 1.843 178.373 176.519 0.019 0.000 1.208 88 W CA 1.475 58.834 57.345 0.024 0.000 1.274 88 W CB -0.181 29.296 29.460 0.028 0.000 1.138 88 W HN 0.088 nan 8.180 nan 0.000 0.515 89 L N 0.442 121.856 121.223 0.318 0.000 1.994 89 L HA -0.275 4.065 4.340 0.000 0.000 0.208 89 L C 2.232 179.058 176.870 -0.073 0.000 1.071 89 L CA 2.116 57.048 54.840 0.153 0.000 0.745 89 L CB -1.336 40.841 42.059 0.196 0.000 0.892 89 L HN 0.071 nan 8.230 nan 0.000 0.431 90 N N -0.230 118.453 118.700 -0.029 0.000 2.094 90 N HA -0.230 4.510 4.740 0.000 0.000 0.191 90 N C 1.860 177.288 175.510 -0.136 0.000 1.023 90 N CA 1.583 54.593 53.050 -0.067 0.000 0.857 90 N CB -0.173 38.295 38.487 -0.032 0.000 1.013 90 N HN 0.374 nan 8.380 nan 0.000 0.426 91 S N 0.317 115.899 115.700 -0.197 0.000 2.537 91 S HA 0.011 4.481 4.470 0.000 0.000 0.240 91 S C 1.415 175.807 174.600 -0.346 0.000 0.981 91 S CA 0.793 58.840 58.200 -0.255 0.000 0.948 91 S CB 0.127 63.152 63.200 -0.291 0.000 0.759 91 S HN 0.158 nan 8.310 nan 0.000 0.531 92 R N 0.552 120.802 120.500 -0.417 0.000 2.586 92 R HA 0.419 4.759 4.340 0.000 0.000 0.336 92 R C 0.443 176.621 176.300 -0.203 0.000 1.060 92 R CA 0.352 56.219 56.100 -0.389 0.000 1.079 92 R CB -0.238 29.679 30.300 -0.638 0.000 1.317 92 R HN 0.327 nan 8.270 nan 0.000 0.568 93 S N -0.111 115.500 115.700 -0.148 0.000 3.561 93 S HA -0.187 4.283 4.470 0.000 0.000 0.318 93 S C 0.228 174.792 174.600 -0.059 0.000 1.181 93 S CA 0.667 58.815 58.200 -0.087 0.000 0.916 93 S CB -1.554 61.603 63.200 -0.072 0.000 0.966 93 S HN 0.351 nan 8.310 nan 0.000 0.550 94 I N 2.183 122.720 120.570 -0.056 0.000 2.325 94 I HA 0.282 4.452 4.170 0.000 0.000 0.291 94 I C -2.076 174.045 176.117 0.007 0.000 1.019 94 I CA -2.415 58.882 61.300 -0.006 0.000 1.302 94 I CB 0.836 38.856 38.000 0.033 0.000 1.401 94 I HN -0.114 nan 8.210 nan 0.000 0.485 95 P HA 0.067 nan 4.420 nan 0.000 0.268 95 P C -0.514 176.802 177.300 0.027 0.000 1.205 95 P CA -0.069 63.021 63.100 -0.017 0.000 0.771 95 P CB 0.447 32.172 31.700 0.042 0.000 0.858 96 T N 0.216 114.717 114.554 -0.087 0.000 2.887 96 T HA 0.686 5.036 4.350 0.000 0.000 0.288 96 T C -1.131 173.504 174.700 -0.108 0.000 1.021 96 T CA -0.640 61.480 62.100 0.034 0.000 1.000 96 T CB 0.859 69.756 68.868 0.049 0.000 1.034 96 T HN 0.165 nan 8.240 nan 0.000 0.467 97 Y N 0.072 120.475 120.300 0.173 0.000 2.477 97 Y HA 0.766 5.316 4.550 -0.000 0.000 0.347 97 Y C 0.105 176.161 175.900 0.260 0.000 0.981 97 Y CA -0.870 57.382 58.100 0.253 0.000 1.033 97 Y CB 2.453 41.137 38.460 0.373 0.000 1.245 97 Y HN 1.240 nan 8.280 nan 0.000 0.455 98 A N 0.853 123.855 122.820 0.303 0.000 2.612 98 A HA 0.689 5.009 4.320 0.000 0.000 0.293 98 A C -0.652 176.554 177.584 -0.630 0.000 1.075 98 A CA -0.612 51.451 52.037 0.044 0.000 0.680 98 A CB 0.819 19.828 19.000 0.015 0.000 1.279 98 A HN 0.834 nan 8.150 nan 0.000 0.411 99 S N 0.017 115.195 115.700 -0.869 0.000 2.589 99 S HA 0.219 4.689 4.470 0.000 0.000 0.265 99 S C 0.613 174.846 174.600 -0.610 0.000 1.342 99 S CA 0.578 58.043 58.200 -1.224 0.000 1.005 99 S CB 0.386 63.160 63.200 -0.710 0.000 0.909 99 S HN 0.691 nan 8.310 nan 0.000 0.555 100 E N -0.135 119.772 120.200 -0.489 0.000 2.110 100 E HA -0.131 4.219 4.350 0.000 0.000 0.193 100 E C 1.816 178.273 176.600 -0.239 0.000 0.988 100 E CA 0.957 57.181 56.400 -0.292 0.000 0.804 100 E CB -0.335 29.231 29.700 -0.223 0.000 0.745 100 E HN 0.590 nan 8.360 nan 0.000 0.458 101 L N 1.261 122.328 121.223 -0.260 0.000 1.994 101 L HA -0.159 4.181 4.340 0.000 0.000 0.208 101 L C 2.209 178.962 176.870 -0.196 0.000 1.071 101 L CA 2.071 56.778 54.840 -0.222 0.000 0.745 101 L CB -0.988 40.922 42.059 -0.248 0.000 0.892 101 L HN -0.014 nan 8.230 nan 0.000 0.431 102 T N 0.314 114.763 114.554 -0.175 0.000 2.665 102 T HA -0.195 4.155 4.350 0.000 0.000 0.268 102 T C 1.774 176.422 174.700 -0.087 0.000 1.035 102 T CA 1.760 63.810 62.100 -0.082 0.000 1.151 102 T CB -0.428 68.421 68.868 -0.030 0.000 0.862 102 T HN 0.359 nan 8.240 nan 0.000 0.438 103 N N 0.695 119.320 118.700 -0.125 0.000 2.166 103 N HA -0.072 4.668 4.740 0.000 0.000 0.186 103 N C 1.961 177.410 175.510 -0.102 0.000 1.019 103 N CA 0.786 53.778 53.050 -0.096 0.000 0.856 103 N CB -0.260 38.160 38.487 -0.113 0.000 0.993 103 N HN 0.373 nan 8.380 nan 0.000 0.426 104 E N 0.572 120.692 120.200 -0.133 0.000 2.118 104 E HA -0.107 4.243 4.350 0.000 0.000 0.195 104 E C 2.099 178.600 176.600 -0.165 0.000 0.992 104 E CA 0.582 56.901 56.400 -0.135 0.000 0.804 104 E CB -0.222 29.391 29.700 -0.145 0.000 0.741 104 E HN 0.421 nan 8.360 nan 0.000 0.458 105 L N 0.213 121.292 121.223 -0.239 0.000 2.156 105 L HA -0.093 4.247 4.340 0.000 0.000 0.208 105 L C 2.562 179.304 176.870 -0.214 0.000 1.095 105 L CA 0.384 54.984 54.840 -0.400 0.000 0.770 105 L CB -0.334 41.163 42.059 -0.937 0.000 0.914 105 L HN 0.082 nan 8.230 nan 0.000 0.439 106 L N 0.137 121.324 121.223 -0.060 0.000 2.012 106 L HA -0.265 4.075 4.340 0.000 0.000 0.210 106 L C 2.741 179.618 176.870 0.011 0.000 1.073 106 L CA 1.559 56.428 54.840 0.048 0.000 0.748 106 L CB -0.478 41.615 42.059 0.057 0.000 0.891 106 L HN 0.258 nan 8.230 nan 0.000 0.431 107 K N 0.745 121.129 120.400 -0.027 0.000 2.097 107 K HA -0.256 4.064 4.320 0.000 0.000 0.206 107 K C 2.220 178.803 176.600 -0.027 0.000 1.049 107 K CA 1.588 57.860 56.287 -0.024 0.000 0.933 107 K CB -0.024 32.452 32.500 -0.039 0.000 0.717 107 K HN 0.096 nan 8.250 nan 0.000 0.442 108 K N 0.327 120.694 120.400 -0.055 0.000 2.209 108 K HA -0.175 4.145 4.320 0.000 0.000 0.204 108 K C 1.096 177.684 176.600 -0.020 0.000 1.048 108 K CA 1.845 58.099 56.287 -0.054 0.000 0.940 108 K CB -0.009 32.431 32.500 -0.101 0.000 0.729 108 K HN 0.077 nan 8.250 nan 0.000 0.451 109 D N -0.575 119.831 120.400 0.010 0.000 2.342 109 D HA 0.082 4.722 4.640 0.000 0.000 0.221 109 D C 0.262 176.597 176.300 0.058 0.000 1.101 109 D CA 0.652 54.689 54.000 0.061 0.000 0.837 109 D CB 0.261 41.148 40.800 0.146 0.000 0.938 109 D HN 0.405 nan 8.370 nan 0.000 0.508 110 G N 1.427 110.248 108.800 0.035 0.000 2.198 110 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 110 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 110 G C 0.040 174.965 174.900 0.042 0.000 1.042 110 G CA 0.159 45.279 45.100 0.032 0.000 0.791 110 G HN 0.250 nan 8.290 nan 0.000 0.502 111 K N -0.291 120.139 120.400 0.050 0.000 2.208 111 K HA 0.654 4.974 4.320 0.000 0.000 0.247 111 K C 0.516 177.143 176.600 0.045 0.000 0.953 111 K CA -0.961 55.362 56.287 0.060 0.000 0.837 111 K CB 2.309 34.863 32.500 0.089 0.000 1.131 111 K HN 0.070 nan 8.250 nan 0.000 0.431 112 V N 2.611 122.553 119.914 0.046 0.000 2.740 112 V HA -0.023 4.097 4.120 0.000 0.000 0.303 112 V C 0.620 176.732 176.094 0.031 0.000 1.054 112 V CA -0.052 62.267 62.300 0.033 0.000 1.106 112 V CB 0.444 32.288 31.823 0.036 0.000 0.957 112 V HN 0.593 nan 8.190 nan 0.000 0.486 113 Q N 2.260 122.067 119.800 0.011 0.000 2.221 113 Q HA 0.668 5.008 4.340 0.000 0.000 0.242 113 Q C 0.132 176.131 176.000 -0.002 0.000 0.940 113 Q CA -0.621 55.182 55.803 0.001 0.000 0.896 113 Q CB 1.189 29.914 28.738 -0.022 0.000 1.226 113 Q HN 0.901 nan 8.270 nan 0.000 0.463 114 A N 0.581 123.399 122.820 -0.003 0.000 2.466 114 A HA 0.083 4.403 4.320 0.000 0.000 0.238 114 A C 1.041 178.590 177.584 -0.058 0.000 1.074 114 A CA 0.227 52.256 52.037 -0.013 0.000 0.774 114 A CB 0.032 19.040 19.000 0.013 0.000 1.015 114 A HN 0.884 nan 8.150 nan 0.000 0.498 115 T N -0.622 113.875 114.554 -0.095 0.000 3.067 115 T HA 0.059 4.409 4.350 0.000 0.000 0.261 115 T C 0.447 175.053 174.700 -0.157 0.000 1.110 115 T CA 0.784 62.815 62.100 -0.115 0.000 1.113 115 T CB -0.379 68.418 68.868 -0.117 0.000 0.917 115 T HN 0.598 nan 8.240 nan 0.000 0.499 116 N N 1.327 119.892 118.700 -0.224 0.000 2.352 116 N HA 0.417 5.157 4.740 0.000 0.000 0.291 116 N C -1.375 174.098 175.510 -0.062 0.000 1.040 116 N CA -0.383 52.534 53.050 -0.221 0.000 0.864 116 N CB 2.511 40.648 38.487 -0.583 0.000 1.440 116 N HN 0.164 nan 8.380 nan 0.000 0.483 117 S N 1.162 116.840 115.700 -0.037 0.000 2.704 117 S HA 0.803 5.273 4.470 0.000 0.000 0.305 117 S C -0.639 173.930 174.600 -0.052 0.000 1.107 117 S CA -0.727 57.403 58.200 -0.116 0.000 0.993 117 S CB 1.062 64.144 63.200 -0.195 0.000 1.110 117 S HN 0.543 nan 8.310 nan 0.000 0.534 118 F N -1.235 118.600 119.950 -0.191 0.000 2.685 118 F HA 0.905 5.432 4.527 -0.000 0.000 0.315 118 F C -0.177 175.506 175.800 -0.195 0.000 1.126 118 F CA -0.958 56.849 58.000 -0.321 0.000 0.950 118 F CB 0.948 39.458 39.000 -0.817 0.000 1.360 118 F HN 0.729 nan 8.300 nan 0.000 0.469 119 S N -0.577 115.146 115.700 0.040 0.000 2.998 119 S HA 0.934 5.404 4.470 0.000 0.000 0.321 119 S C -0.191 174.498 174.600 0.147 0.000 1.171 119 S CA -0.595 57.616 58.200 0.019 0.000 0.882 119 S CB 0.802 63.962 63.200 -0.066 0.000 1.301 119 S HN 2.689 nan 8.310 nan 0.000 0.629 120 G N -0.721 108.131 108.800 0.087 0.000 2.722 120 G HA2 -0.055 3.905 3.960 0.000 0.000 0.686 120 G HA3 -0.055 3.905 3.960 0.000 0.000 0.686 120 G C 0.269 175.271 174.900 0.170 0.000 1.282 120 G CA -0.339 44.839 45.100 0.130 0.000 0.817 120 G HN 1.443 nan 8.290 nan 0.000 0.605 121 V N 1.360 121.382 119.914 0.180 0.000 2.720 121 V HA -0.039 4.081 4.120 0.000 0.000 0.256 121 V C 1.304 177.578 176.094 0.300 0.000 1.082 121 V CA 2.398 64.832 62.300 0.223 0.000 1.101 121 V CB -0.720 31.245 31.823 0.237 0.000 0.693 121 V HN 0.634 nan 8.190 nan 0.000 0.479 122 N N -1.155 117.714 118.700 0.282 0.000 2.310 122 N HA 0.511 5.251 4.740 0.000 0.000 0.292 122 N C -1.595 174.059 175.510 0.241 0.000 1.049 122 N CA -0.468 52.737 53.050 0.258 0.000 0.849 122 N CB 2.208 40.836 38.487 0.234 0.000 1.532 122 N HN 0.156 nan 8.380 nan 0.000 0.479 123 Y N 0.991 121.238 120.300 -0.089 0.000 2.433 123 Y HA 0.492 5.042 4.550 -0.000 0.000 0.337 123 Y C -1.945 173.785 175.900 -0.285 0.000 1.026 123 Y CA -1.334 56.669 58.100 -0.163 0.000 1.037 123 Y CB 0.943 39.137 38.460 -0.443 0.000 1.245 123 Y HN 0.598 nan 8.280 nan 0.000 0.443 124 W N 7.888 128.694 121.300 -0.822 0.000 2.291 124 W HA 0.377 5.037 4.660 -0.000 0.000 0.312 124 W C 0.553 176.373 176.519 -1.166 0.000 1.061 124 W CA -0.515 56.387 57.345 -0.739 0.000 1.296 124 W CB 1.536 30.780 29.460 -0.359 0.000 1.223 124 W HN 0.631 nan 8.180 nan 0.000 0.421 125 L N 3.830 124.566 121.223 -0.812 0.000 2.083 125 L HA 0.019 4.359 4.340 0.000 0.000 0.209 125 L C 0.416 177.058 176.870 -0.380 0.000 1.083 125 L CA 1.514 55.948 54.840 -0.677 0.000 0.752 125 L CB -0.097 41.633 42.059 -0.548 0.000 0.899 125 L HN 0.123 nan 8.230 nan 0.000 0.433 126 V N -0.259 119.524 119.914 -0.219 0.000 2.610 126 V HA 0.210 4.330 4.120 0.000 0.000 0.298 126 V C -0.227 175.897 176.094 0.050 0.000 1.067 126 V CA -1.315 60.908 62.300 -0.128 0.000 0.894 126 V CB 1.677 33.323 31.823 -0.295 0.000 1.015 126 V HN 0.036 nan 8.190 nan 0.000 0.432 127 K N 3.944 124.288 120.400 -0.093 0.000 2.489 127 K HA 0.079 4.399 4.320 0.000 0.000 0.278 127 K C 1.153 177.505 176.600 -0.414 0.000 1.000 127 K CA 0.814 56.882 56.287 -0.365 0.000 1.012 127 K CB 0.007 32.311 32.500 -0.328 0.000 0.903 127 K HN 0.707 nan 8.250 nan 0.000 0.485 128 N N 2.037 120.187 118.700 -0.917 0.000 2.661 128 N HA -0.243 4.497 4.740 0.000 0.000 0.249 128 N C -0.605 174.910 175.510 0.008 0.000 1.142 128 N CA 1.679 54.425 53.050 -0.507 0.000 0.727 128 N CB -0.243 38.061 38.487 -0.306 0.000 1.099 128 N HN 0.734 nan 8.380 nan 0.000 0.558 129 K N -1.081 119.478 120.400 0.265 0.000 2.585 129 K HA 0.313 4.633 4.320 0.000 0.000 0.198 129 K C 0.288 176.963 176.600 0.125 0.000 1.403 129 K CA 0.407 56.776 56.287 0.138 0.000 1.021 129 K CB 1.055 33.544 32.500 -0.018 0.000 1.558 129 K HN 0.168 nan 8.250 nan 0.000 0.524 130 I N 2.381 123.037 120.570 0.143 0.000 2.476 130 I HA 0.231 4.401 4.170 0.000 0.000 0.281 130 I C -0.822 175.018 176.117 -0.460 0.000 1.040 130 I CA -0.504 60.681 61.300 -0.192 0.000 1.094 130 I CB 2.272 40.071 38.000 -0.335 0.000 1.219 130 I HN 0.044 nan 8.210 nan 0.000 0.450 131 E N 5.888 125.563 120.200 -0.875 0.000 2.179 131 E HA 0.568 4.918 4.350 0.000 0.000 0.275 131 E C -1.469 174.797 176.600 -0.556 0.000 0.945 131 E CA -0.653 54.958 56.400 -1.315 0.000 0.792 131 E CB 2.333 31.039 29.700 -1.657 0.000 1.125 131 E HN 0.335 nan 8.360 nan 0.000 0.397 132 V N 5.619 125.256 119.914 -0.460 0.000 2.384 132 V HA 0.371 4.491 4.120 0.000 0.000 0.287 132 V C -0.763 175.363 176.094 0.053 0.000 1.020 132 V CA -0.663 61.543 62.300 -0.156 0.000 0.850 132 V CB 0.783 32.482 31.823 -0.206 0.000 0.987 132 V HN 0.526 nan 8.190 nan 0.000 0.436 133 F N 5.748 125.679 119.950 -0.033 0.000 2.529 133 F HA 0.555 5.082 4.527 -0.000 0.000 0.320 133 F C -1.019 174.830 175.800 0.082 0.000 1.118 133 F CA -1.460 56.557 58.000 0.029 0.000 0.915 133 F CB 1.580 40.606 39.000 0.043 0.000 1.161 133 F HN 0.525 nan 8.300 nan 0.000 0.445 134 Y N 9.239 129.037 120.300 -0.838 0.000 2.518 134 Y HA 0.445 4.995 4.550 -0.000 0.000 0.344 134 Y C -1.950 173.228 175.900 -1.204 0.000 0.982 134 Y CA -2.990 54.656 58.100 -0.758 0.000 1.234 134 Y CB 0.970 39.222 38.460 -0.347 0.000 1.114 134 Y HN 0.431 nan 8.280 nan 0.000 0.515 135 P HA 0.244 nan 4.420 nan 0.000 0.255 135 P C 0.086 176.843 177.300 -0.904 0.000 1.248 135 P CA 0.985 63.468 63.100 -1.029 0.000 0.807 135 P CB 0.452 31.688 31.700 -0.774 0.000 1.150 136 G N 0.729 108.597 108.800 -1.554 0.000 2.570 136 G HA2 -0.065 3.895 3.960 0.000 0.000 0.686 136 G HA3 -0.065 3.895 3.960 0.000 0.000 0.686 136 G C -3.347 171.266 174.900 -0.478 0.000 1.257 136 G CA -1.029 43.504 45.100 -0.944 0.000 0.846 136 G HN -0.125 nan 8.290 nan 0.000 0.627 137 P HA 0.409 nan 4.420 nan 0.000 0.266 137 P C 0.882 178.111 177.300 -0.118 0.000 1.193 137 P CA 1.158 64.240 63.100 -0.031 0.000 0.770 137 P CB 1.163 32.872 31.700 0.014 0.000 0.836 138 G N 0.686 109.311 108.800 -0.292 0.000 3.517 138 G HA2 -0.019 3.941 3.960 0.000 0.000 0.173 138 G HA3 -0.019 3.941 3.960 0.000 0.000 0.173 138 G C 0.869 174.999 174.900 -1.283 0.000 1.340 138 G CA 0.209 44.700 45.100 -1.016 0.000 1.228 138 G HN 0.509 nan 8.290 nan 0.000 0.745 139 H N 1.194 119.318 119.070 -1.576 0.000 2.353 139 H HA 0.063 4.619 4.556 0.000 0.000 0.298 139 H C 1.148 176.301 175.328 -0.292 0.000 1.103 139 H CA 2.596 58.139 56.048 -0.840 0.000 1.293 139 H CB -0.135 29.353 29.762 -0.456 0.000 1.372 139 H HN 0.575 nan 8.280 nan 0.000 0.501 140 T N -5.032 109.349 114.554 -0.288 0.000 2.864 140 T HA 0.282 4.632 4.350 0.000 0.000 0.299 140 T C -2.229 172.460 174.700 -0.018 0.000 1.166 140 T CA -1.622 60.402 62.100 -0.127 0.000 1.007 140 T CB 2.023 70.900 68.868 0.014 0.000 1.219 140 T HN -0.197 nan 8.240 nan 0.000 0.506 141 P HA -0.030 nan 4.420 nan 0.000 0.219 141 P C 0.814 178.170 177.300 0.094 0.000 1.146 141 P CA 1.176 64.304 63.100 0.046 0.000 0.808 141 P CB -0.008 31.689 31.700 -0.005 0.000 0.779 142 D N -1.815 118.641 120.400 0.093 0.000 2.398 142 D HA -0.038 4.602 4.640 0.000 0.000 0.210 142 D C 0.045 176.440 176.300 0.158 0.000 1.094 142 D CA -0.291 53.742 54.000 0.055 0.000 0.839 142 D CB -1.287 39.525 40.800 0.021 0.000 0.963 142 D HN 0.277 nan 8.370 nan 0.000 0.506 143 N N 1.214 120.029 118.700 0.192 0.000 2.412 143 N HA 0.121 4.861 4.740 0.000 0.000 0.258 143 N C 0.388 175.977 175.510 0.132 0.000 1.236 143 N CA -0.254 52.882 53.050 0.142 0.000 0.882 143 N CB 1.441 39.962 38.487 0.057 0.000 1.066 143 N HN 0.052 nan 8.380 nan 0.000 0.465 144 V N -0.853 119.125 119.914 0.105 0.000 3.126 144 V HA 0.766 4.886 4.120 0.000 0.000 0.314 144 V C 0.232 176.319 176.094 -0.012 0.000 1.138 144 V CA -1.025 61.314 62.300 0.064 0.000 1.034 144 V CB 1.333 33.267 31.823 0.185 0.000 1.075 144 V HN 0.610 nan 8.190 nan 0.000 0.442 145 V N -0.581 119.311 119.914 -0.036 0.000 3.019 145 V HA 0.932 5.052 4.120 0.000 0.000 0.317 145 V C -0.503 175.622 176.094 0.051 0.000 1.094 145 V CA -0.751 61.528 62.300 -0.036 0.000 1.000 145 V CB 1.756 33.490 31.823 -0.148 0.000 1.060 145 V HN 0.909 nan 8.190 nan 0.000 0.443 146 V N 2.799 122.765 119.914 0.086 0.000 2.487 146 V HA 0.450 4.570 4.120 0.000 0.000 0.298 146 V C -0.789 175.338 176.094 0.055 0.000 1.028 146 V CA -0.354 61.984 62.300 0.063 0.000 0.860 146 V CB 1.709 33.587 31.823 0.091 0.000 0.991 146 V HN 1.043 nan 8.190 nan 0.000 0.427 147 W N 6.542 127.693 121.300 -0.248 0.000 2.573 147 W HA 0.658 5.318 4.660 0.000 0.000 0.326 147 W C -1.767 174.651 176.519 -0.167 0.000 1.049 147 W CA -0.960 56.238 57.345 -0.245 0.000 1.220 147 W CB 1.810 31.125 29.460 -0.243 0.000 1.373 147 W HN 0.427 nan 8.180 nan 0.000 0.507 148 L N 8.387 129.169 121.223 -0.736 0.000 2.356 148 L HA 0.233 4.573 4.340 0.000 0.000 0.264 148 L C -1.668 174.682 176.870 -0.866 0.000 1.029 148 L CA -1.799 52.680 54.840 -0.602 0.000 0.897 148 L CB 1.318 43.140 42.059 -0.395 0.000 1.256 148 L HN 0.206 nan 8.230 nan 0.000 0.444 149 P HA -0.148 nan 4.420 nan 0.000 0.217 149 P C 0.996 178.173 177.300 -0.204 0.000 1.150 149 P CA 1.202 64.110 63.100 -0.319 0.000 0.832 149 P CB 0.354 32.165 31.700 0.185 0.000 0.787 150 E N -0.693 119.412 120.200 -0.158 0.000 2.338 150 E HA -0.074 4.276 4.350 0.000 0.000 0.197 150 E C 1.608 178.130 176.600 -0.130 0.000 1.007 150 E CA 0.629 56.968 56.400 -0.101 0.000 0.849 150 E CB -0.111 29.548 29.700 -0.068 0.000 0.774 150 E HN 0.270 nan 8.360 nan 0.000 0.506 151 R N 0.001 120.369 120.500 -0.219 0.000 2.446 151 R HA 0.159 4.499 4.340 0.000 0.000 0.254 151 R C 0.148 176.295 176.300 -0.254 0.000 0.918 151 R CA -0.071 55.910 56.100 -0.198 0.000 1.069 151 R CB 0.636 30.825 30.300 -0.185 0.000 1.194 151 R HN -0.033 nan 8.270 nan 0.000 0.534 152 K N 1.039 121.176 120.400 -0.439 0.000 3.117 152 K HA -0.143 4.177 4.320 0.000 0.000 0.269 152 K C -0.554 175.746 176.600 -0.500 0.000 1.098 152 K CA 0.699 56.681 56.287 -0.508 0.000 0.785 152 K CB -1.529 30.924 32.500 -0.078 0.000 1.242 152 K HN 0.242 nan 8.250 nan 0.000 0.491 153 I N 1.430 121.621 120.570 -0.632 0.000 2.339 153 I HA 0.221 4.391 4.170 0.000 0.000 0.290 153 I C -0.065 175.891 176.117 -0.268 0.000 0.994 153 I CA -1.065 60.043 61.300 -0.320 0.000 1.191 153 I CB 1.203 39.071 38.000 -0.220 0.000 1.343 153 I HN -0.024 nan 8.210 nan 0.000 0.458 154 L N 7.845 129.088 121.223 0.035 0.000 2.280 154 L HA 0.442 4.782 4.340 0.000 0.000 0.287 154 L C -0.992 175.910 176.870 0.053 0.000 1.023 154 L CA -0.175 54.747 54.840 0.138 0.000 0.819 154 L CB 0.949 43.110 42.059 0.171 0.000 1.212 154 L HN 0.375 nan 8.230 nan 0.000 0.420 155 F N 4.616 124.517 119.950 -0.081 0.000 2.413 155 F HA 0.521 5.048 4.527 0.000 0.000 0.359 155 F C 1.101 176.853 175.800 -0.081 0.000 1.122 155 F CA -0.099 57.849 58.000 -0.086 0.000 1.160 155 F CB 1.345 40.291 39.000 -0.090 0.000 1.146 155 F HN 0.603 nan 8.300 nan 0.000 0.514 156 G N 3.581 111.949 108.800 -0.720 0.000 2.539 156 G HA2 0.354 4.314 3.960 0.000 0.000 0.215 156 G HA3 0.354 4.314 3.960 0.000 0.000 0.215 156 G C 0.866 175.338 174.900 -0.713 0.000 1.141 156 G CA 0.440 45.221 45.100 -0.531 0.000 0.806 156 G HN 1.321 nan 8.290 nan 0.000 0.533 157 G N -0.946 107.000 108.800 -1.424 0.000 2.645 157 G HA2 -0.287 3.673 3.960 0.000 0.000 0.239 157 G HA3 -0.287 3.673 3.960 0.000 0.000 0.239 157 G C 0.847 175.454 174.900 -0.488 0.000 1.331 157 G CA 0.029 44.641 45.100 -0.813 0.000 0.890 157 G HN 0.683 nan 8.290 nan 0.000 0.572 158 C N -0.191 118.821 119.300 -0.480 0.000 2.539 158 C HA 0.273 4.733 4.460 0.000 0.000 0.271 158 C C 2.236 177.025 174.990 -0.335 0.000 1.412 158 C CA 1.091 59.783 59.018 -0.543 0.000 1.729 158 C CB -1.944 25.183 27.740 -1.021 0.000 1.739 158 C HN 0.506 nan 8.230 nan 0.000 0.570 159 F N 1.313 121.088 119.950 -0.292 0.000 2.206 159 F HA 0.173 4.700 4.527 -0.000 0.000 0.298 159 F C 1.127 177.012 175.800 0.141 0.000 1.090 159 F CA 1.061 59.026 58.000 -0.059 0.000 1.323 159 F CB 0.093 39.012 39.000 -0.134 0.000 1.028 159 F HN -0.018 nan 8.300 nan 0.000 0.492 160 I N 2.978 123.622 120.570 0.123 0.000 2.337 160 I HA 0.144 4.314 4.170 0.000 0.000 0.291 160 I C -0.472 175.627 176.117 -0.031 0.000 1.046 160 I CA 0.010 61.342 61.300 0.052 0.000 1.324 160 I CB 0.585 38.579 38.000 -0.010 0.000 1.409 160 I HN 0.054 nan 8.210 nan 0.000 0.494 161 K N 8.847 129.200 120.400 -0.079 0.000 2.895 161 K HA 0.277 4.597 4.320 0.000 0.000 0.191 161 K C -2.103 174.387 176.600 -0.184 0.000 1.117 161 K CA -1.134 55.086 56.287 -0.111 0.000 0.988 161 K CB 1.948 34.371 32.500 -0.129 0.000 1.181 161 K HN 0.251 nan 8.250 nan 0.000 0.598 162 P HA -0.024 nan 4.420 nan 0.000 0.236 162 P C 0.250 177.270 177.300 -0.466 0.000 1.177 162 P CA 0.724 63.600 63.100 -0.375 0.000 0.773 162 P CB 0.215 31.621 31.700 -0.490 0.000 0.878 163 Y N -0.563 119.689 120.300 -0.080 0.000 2.626 163 Y HA 0.549 5.099 4.550 -0.000 0.000 0.248 163 Y C 1.084 176.934 175.900 -0.083 0.000 1.147 163 Y CA -0.075 57.983 58.100 -0.069 0.000 1.219 163 Y CB 0.904 39.338 38.460 -0.042 0.000 1.279 163 Y HN -0.057 nan 8.280 nan 0.000 0.541 164 G N -0.462 108.333 108.800 -0.008 0.000 2.343 164 G HA2 0.076 4.036 3.960 0.000 0.000 0.298 164 G HA3 0.076 4.036 3.960 0.000 0.000 0.298 164 G C -0.224 174.610 174.900 -0.110 0.000 1.644 164 G CA -0.903 44.164 45.100 -0.054 0.000 0.958 164 G HN 0.068 nan 8.290 nan 0.000 0.702 165 L N 1.565 122.695 121.223 -0.154 0.000 2.552 165 L HA 0.292 4.632 4.340 0.000 0.000 0.227 165 L C 2.154 179.047 176.870 0.038 0.000 1.146 165 L CA 1.170 55.909 54.840 -0.168 0.000 0.858 165 L CB -0.877 41.012 42.059 -0.284 0.000 0.969 165 L HN 1.560 nan 8.230 nan 0.000 0.451 166 G N 1.190 109.978 108.800 -0.020 0.000 2.527 166 G HA2 -0.391 3.569 3.960 0.000 0.000 0.268 166 G HA3 -0.391 3.569 3.960 0.000 0.000 0.268 166 G C 0.006 174.895 174.900 -0.018 0.000 1.175 166 G CA 0.207 45.242 45.100 -0.109 0.000 0.962 166 G HN 0.443 nan 8.290 nan 0.000 0.560 167 N N 1.377 120.055 118.700 -0.037 0.000 2.401 167 N HA 0.438 5.178 4.740 0.000 0.000 0.255 167 N C 1.238 176.898 175.510 0.251 0.000 1.110 167 N CA -0.038 53.087 53.050 0.125 0.000 0.949 167 N CB 0.341 38.842 38.487 0.023 0.000 1.110 167 N HN 0.535 nan 8.380 nan 0.000 0.490 168 L N 2.588 123.959 121.223 0.247 0.000 2.591 168 L HA 0.227 4.568 4.340 0.000 0.000 0.228 168 L C 2.116 179.087 176.870 0.169 0.000 1.133 168 L CA 0.051 55.020 54.840 0.215 0.000 0.880 168 L CB -0.219 41.956 42.059 0.195 0.000 1.033 168 L HN 0.698 nan 8.230 nan 0.000 0.450 169 G N -0.091 108.819 108.800 0.182 0.000 2.517 169 G HA2 -0.249 3.711 3.960 0.000 0.000 0.222 169 G HA3 -0.249 3.711 3.960 0.000 0.000 0.222 169 G C 1.013 176.004 174.900 0.151 0.000 1.109 169 G CA 1.027 46.222 45.100 0.159 0.000 0.746 169 G HN 0.357 nan 8.290 nan 0.000 0.576 170 D N -0.502 119.984 120.400 0.143 0.000 2.540 170 D HA 0.376 5.016 4.640 0.000 0.000 0.229 170 D C 1.062 177.386 176.300 0.040 0.000 1.250 170 D CA 0.031 54.118 54.000 0.146 0.000 0.817 170 D CB 0.902 41.883 40.800 0.302 0.000 1.060 170 D HN 0.315 nan 8.370 nan 0.000 0.508 171 A N 0.970 123.810 122.820 0.033 0.000 2.272 171 A HA 0.373 4.693 4.320 0.000 0.000 0.275 171 A C 0.395 178.004 177.584 0.043 0.000 1.096 171 A CA -0.265 51.772 52.037 -0.001 0.000 0.822 171 A CB 0.565 19.649 19.000 0.140 0.000 1.088 171 A HN 0.035 nan 8.150 nan 0.000 0.495 172 N N 1.028 119.745 118.700 0.027 0.000 2.804 172 N HA 0.173 4.913 4.740 0.000 0.000 0.251 172 N C 0.466 176.071 175.510 0.158 0.000 1.250 172 N CA -0.533 52.556 53.050 0.065 0.000 0.820 172 N CB 0.122 38.622 38.487 0.021 0.000 1.156 172 N HN 0.381 nan 8.380 nan 0.000 0.512 173 I N 1.154 121.843 120.570 0.198 0.000 2.315 173 I HA -0.244 3.926 4.170 0.000 0.000 0.251 173 I C 1.776 178.004 176.117 0.184 0.000 1.125 173 I CA 1.343 62.784 61.300 0.235 0.000 1.392 173 I CB -0.516 37.571 38.000 0.145 0.000 1.065 173 I HN 0.559 nan 8.210 nan 0.000 0.424 174 E N 0.619 120.896 120.200 0.128 0.000 2.216 174 E HA 0.006 4.357 4.350 0.000 0.000 0.192 174 E C 2.157 178.820 176.600 0.105 0.000 0.988 174 E CA 1.097 57.555 56.400 0.096 0.000 0.834 174 E CB -0.053 29.688 29.700 0.068 0.000 0.772 174 E HN 0.474 nan 8.360 nan 0.000 0.479 175 A N 1.149 124.040 122.820 0.117 0.000 2.030 175 A HA -0.063 4.257 4.320 0.000 0.000 0.215 175 A C 1.753 179.447 177.584 0.183 0.000 1.164 175 A CA 0.039 52.141 52.037 0.108 0.000 0.697 175 A CB -0.632 18.405 19.000 0.063 0.000 0.827 175 A HN 0.291 nan 8.150 nan 0.000 0.457 176 W N 1.646 122.956 121.300 0.016 0.000 2.335 176 W HA -0.093 4.567 4.660 -0.000 0.000 0.311 176 W C -1.262 175.257 176.519 0.001 0.000 1.213 176 W CA 2.048 59.388 57.345 -0.008 0.000 1.274 176 W CB -1.681 27.723 29.460 -0.093 0.000 1.148 176 W HN 0.250 nan 8.180 nan 0.000 0.498 177 P HA -0.230 nan 4.420 nan 0.000 0.214 177 P C 1.774 179.158 177.300 0.141 0.000 1.163 177 P CA 2.831 66.003 63.100 0.120 0.000 0.889 177 P CB -0.326 31.408 31.700 0.057 0.000 0.790 178 K N -0.282 120.193 120.400 0.126 0.000 2.020 178 K HA -0.151 4.169 4.320 0.000 0.000 0.212 178 K C 2.141 178.816 176.600 0.125 0.000 1.050 178 K CA 2.201 58.547 56.287 0.098 0.000 0.929 178 K CB -0.654 31.888 32.500 0.069 0.000 0.714 178 K HN -0.025 nan 8.250 nan 0.000 0.443 179 S N 0.564 116.364 115.700 0.168 0.000 2.370 179 S HA -0.166 4.304 4.470 0.000 0.000 0.226 179 S C 2.045 176.867 174.600 0.370 0.000 1.033 179 S CA 1.286 59.596 58.200 0.182 0.000 1.011 179 S CB -0.367 62.955 63.200 0.202 0.000 0.852 179 S HN 0.558 nan 8.310 nan 0.000 0.457 180 A N 1.689 124.834 122.820 0.542 0.000 1.908 180 A HA -0.192 4.128 4.320 0.000 0.000 0.218 180 A C 2.031 179.769 177.584 0.257 0.000 1.181 180 A CA 1.819 54.157 52.037 0.502 0.000 0.627 180 A CB -0.486 18.687 19.000 0.288 0.000 0.818 180 A HN 0.507 nan 8.150 nan 0.000 0.445 181 K N -0.613 119.885 120.400 0.162 0.000 2.026 181 K HA -0.091 4.229 4.320 0.000 0.000 0.208 181 K C 1.909 178.554 176.600 0.075 0.000 1.048 181 K CA 1.344 57.685 56.287 0.091 0.000 0.929 181 K CB -0.463 32.073 32.500 0.060 0.000 0.713 181 K HN 0.406 nan 8.250 nan 0.000 0.439 182 L N 1.298 122.568 121.223 0.079 0.000 2.012 182 L HA -0.141 4.199 4.340 0.000 0.000 0.210 182 L C 2.032 178.944 176.870 0.070 0.000 1.073 182 L CA 1.508 56.382 54.840 0.057 0.000 0.748 182 L CB -0.679 41.416 42.059 0.059 0.000 0.891 182 L HN 0.143 nan 8.230 nan 0.000 0.431 183 L N -0.009 121.287 121.223 0.121 0.000 2.046 183 L HA -0.212 4.128 4.340 0.000 0.000 0.208 183 L C 2.618 179.561 176.870 0.122 0.000 1.077 183 L CA 1.976 56.916 54.840 0.167 0.000 0.747 183 L CB -0.956 41.164 42.059 0.102 0.000 0.896 183 L HN 0.398 nan 8.230 nan 0.000 0.432 184 K N -0.997 119.466 120.400 0.105 0.000 2.074 184 K HA -0.204 4.116 4.320 0.000 0.000 0.209 184 K C 2.293 178.892 176.600 -0.001 0.000 1.048 184 K CA 1.799 58.123 56.287 0.062 0.000 0.926 184 K CB -0.355 32.178 32.500 0.055 0.000 0.713 184 K HN 0.435 nan 8.250 nan 0.000 0.444 185 S N 0.606 116.290 115.700 -0.027 0.000 2.355 185 S HA -0.145 4.325 4.470 0.000 0.000 0.222 185 S C 1.958 176.451 174.600 -0.178 0.000 1.031 185 S CA 1.765 59.916 58.200 -0.080 0.000 0.993 185 S CB -0.134 63.025 63.200 -0.069 0.000 0.859 185 S HN 0.412 nan 8.310 nan 0.000 0.453 186 K N -0.705 119.533 120.400 -0.269 0.000 2.026 186 K HA -0.075 4.245 4.320 0.000 0.000 0.208 186 K C 0.528 176.664 176.600 -0.774 0.000 1.048 186 K CA 1.550 57.476 56.287 -0.602 0.000 0.929 186 K CB -0.187 31.798 32.500 -0.858 0.000 0.713 186 K HN 0.466 nan 8.250 nan 0.000 0.439 187 Y N -0.265 119.837 120.300 -0.330 0.000 2.720 187 Y HA 0.308 4.858 4.550 0.000 0.000 0.277 187 Y C 1.473 177.257 175.900 -0.192 0.000 1.144 187 Y CA -0.265 57.591 58.100 -0.407 0.000 1.221 187 Y CB 0.544 38.738 38.460 -0.443 0.000 1.163 187 Y HN 0.180 nan 8.280 nan 0.000 0.537 188 G N 0.795 109.562 108.800 -0.055 0.000 2.507 188 G HA2 -0.281 3.679 3.960 0.000 0.000 0.221 188 G HA3 -0.281 3.679 3.960 0.000 0.000 0.221 188 G C 1.372 176.284 174.900 0.021 0.000 1.119 188 G CA 0.795 45.888 45.100 -0.012 0.000 0.751 188 G HN 0.362 nan 8.290 nan 0.000 0.574 189 K N 0.758 121.172 120.400 0.022 0.000 2.500 189 K HA 0.521 4.841 4.320 0.000 0.000 0.206 189 K C 0.752 177.473 176.600 0.202 0.000 1.034 189 K CA -0.165 56.172 56.287 0.083 0.000 1.179 189 K CB 0.827 33.363 32.500 0.061 0.000 0.884 189 K HN 0.272 nan 8.250 nan 0.000 0.493 190 A N 1.851 124.832 122.820 0.268 0.000 2.483 190 A HA -0.010 4.310 4.320 0.000 0.000 0.238 190 A C 1.237 178.942 177.584 0.201 0.000 1.070 190 A CA 0.043 52.332 52.037 0.419 0.000 0.770 190 A CB 0.479 19.760 19.000 0.468 0.000 1.008 190 A HN 0.301 nan 8.150 nan 0.000 0.497 191 K N 0.512 120.994 120.400 0.138 0.000 2.098 191 K HA 0.096 4.416 4.320 0.000 0.000 0.203 191 K C -0.485 176.137 176.600 0.035 0.000 1.051 191 K CA 0.736 57.059 56.287 0.060 0.000 0.957 191 K CB -0.138 32.375 32.500 0.022 0.000 0.738 191 K HN 0.533 nan 8.250 nan 0.000 0.447 192 L N 1.178 122.417 121.223 0.025 0.000 2.365 192 L HA 0.346 4.686 4.340 0.000 0.000 0.273 192 L C -1.115 175.771 176.870 0.026 0.000 1.000 192 L CA -0.728 54.114 54.840 0.004 0.000 0.819 192 L CB 2.139 44.178 42.059 -0.034 0.000 1.284 192 L HN -0.227 nan 8.230 nan 0.000 0.418 193 V N 3.540 123.458 119.914 0.008 0.000 2.407 193 V HA 0.462 4.582 4.120 0.000 0.000 0.291 193 V C -0.484 175.587 176.094 -0.037 0.000 1.018 193 V CA -0.758 61.541 62.300 -0.002 0.000 0.842 193 V CB 1.934 33.757 31.823 -0.001 0.000 0.996 193 V HN 0.407 nan 8.190 nan 0.000 0.426 194 V N 8.141 128.029 119.914 -0.042 0.000 2.318 194 V HA 0.377 4.497 4.120 0.000 0.000 0.271 194 V C -2.301 173.704 176.094 -0.149 0.000 1.030 194 V CA -1.708 60.568 62.300 -0.039 0.000 0.844 194 V CB 1.356 33.254 31.823 0.125 0.000 1.015 194 V HN 0.715 nan 8.190 nan 0.000 0.460 195 P HA 0.377 nan 4.420 nan 0.000 0.282 195 P C 0.777 178.025 177.300 -0.086 0.000 1.259 195 P CA -0.399 62.608 63.100 -0.155 0.000 0.826 195 P CB 1.317 32.980 31.700 -0.061 0.000 1.064 196 S N 0.249 115.776 115.700 -0.288 0.000 2.356 196 S HA -0.149 4.321 4.470 0.000 0.000 0.223 196 S C 0.984 175.244 174.600 -0.566 0.000 1.032 196 S CA 1.368 59.286 58.200 -0.470 0.000 1.005 196 S CB -0.716 61.972 63.200 -0.854 0.000 0.867 196 S HN 0.574 nan 8.310 nan 0.000 0.449 197 H N -0.635 118.403 119.070 -0.055 0.000 2.923 197 H HA 0.492 5.048 4.556 -0.000 0.000 0.268 197 H C -0.230 175.106 175.328 0.013 0.000 1.148 197 H CA -0.116 55.876 56.048 -0.093 0.000 1.146 197 H CB 0.502 30.196 29.762 -0.113 0.000 1.607 197 H HN 0.143 nan 8.280 nan 0.000 0.566 198 S N 0.607 116.415 115.700 0.179 0.000 2.634 198 S HA 0.312 4.782 4.470 0.000 0.000 0.296 198 S C 0.189 174.931 174.600 0.237 0.000 1.104 198 S CA -0.887 57.430 58.200 0.196 0.000 0.920 198 S CB 2.859 66.142 63.200 0.138 0.000 1.111 198 S HN 0.090 nan 8.310 nan 0.000 0.493 199 E N 0.812 121.105 120.200 0.156 0.000 2.376 199 E HA 0.278 4.628 4.350 0.000 0.000 0.254 199 E C -0.177 176.383 176.600 -0.067 0.000 1.213 199 E CA -0.454 55.948 56.400 0.004 0.000 0.945 199 E CB 0.396 30.110 29.700 0.022 0.000 1.057 199 E HN 0.338 nan 8.360 nan 0.000 0.479 200 V N 0.710 120.544 119.914 -0.134 0.000 2.637 200 V HA 0.391 4.511 4.120 0.000 0.000 0.296 200 V C 0.882 176.948 176.094 -0.047 0.000 1.046 200 V CA 0.812 63.053 62.300 -0.097 0.000 1.066 200 V CB 0.830 32.587 31.823 -0.110 0.000 0.968 200 V HN 0.752 nan 8.190 nan 0.000 0.483 201 G N 3.276 112.055 108.800 -0.035 0.000 3.166 201 G HA2 0.653 4.613 3.960 0.000 0.000 0.267 201 G HA3 0.653 4.613 3.960 0.000 0.000 0.267 201 G C -1.071 173.820 174.900 -0.015 0.000 1.256 201 G CA -0.127 44.960 45.100 -0.021 0.000 0.859 201 G HN 0.699 nan 8.290 nan 0.000 0.590 202 D N -1.572 118.823 120.400 -0.009 0.000 2.607 202 D HA 0.540 5.180 4.640 0.000 0.000 0.253 202 D C 1.511 177.817 176.300 0.010 0.000 1.171 202 D CA 0.261 54.264 54.000 0.005 0.000 1.084 202 D CB 0.503 41.308 40.800 0.008 0.000 1.203 202 D HN 0.570 nan 8.370 nan 0.000 0.629 203 A N -0.520 122.314 122.820 0.024 0.000 2.172 203 A HA -0.035 4.285 4.320 0.000 0.000 0.216 203 A C 1.981 179.568 177.584 0.005 0.000 1.154 203 A CA 1.266 53.320 52.037 0.028 0.000 0.701 203 A CB -1.043 17.981 19.000 0.041 0.000 0.789 203 A HN 0.412 nan 8.150 nan 0.000 0.465 204 S N 0.351 116.046 115.700 -0.010 0.000 2.402 204 S HA -0.179 4.291 4.470 0.000 0.000 0.233 204 S C 1.626 176.193 174.600 -0.056 0.000 1.030 204 S CA 1.623 59.805 58.200 -0.031 0.000 1.003 204 S CB -0.489 62.689 63.200 -0.036 0.000 0.813 204 S HN 0.641 nan 8.310 nan 0.000 0.477 205 L N 0.638 121.827 121.223 -0.057 0.000 2.275 205 L HA -0.015 4.325 4.340 0.000 0.000 0.215 205 L C 2.027 178.864 176.870 -0.056 0.000 1.119 205 L CA 0.620 55.406 54.840 -0.090 0.000 0.790 205 L CB -0.704 41.304 42.059 -0.084 0.000 0.919 205 L HN 0.276 nan 8.230 nan 0.000 0.443 206 L N 0.385 121.602 121.223 -0.010 0.000 2.056 206 L HA -0.187 4.153 4.340 0.000 0.000 0.207 206 L C 2.829 179.704 176.870 0.008 0.000 1.078 206 L CA 1.377 56.237 54.840 0.034 0.000 0.749 206 L CB -0.483 41.612 42.059 0.060 0.000 0.901 206 L HN 0.293 nan 8.230 nan 0.000 0.433 207 K N 0.808 121.196 120.400 -0.019 0.000 2.062 207 K HA -0.138 4.182 4.320 0.000 0.000 0.205 207 K C 2.122 178.679 176.600 -0.072 0.000 1.051 207 K CA 1.199 57.466 56.287 -0.034 0.000 0.941 207 K CB -0.060 32.422 32.500 -0.030 0.000 0.719 207 K HN 0.251 nan 8.250 nan 0.000 0.440 208 L N 1.115 122.275 121.223 -0.105 0.000 2.093 208 L HA -0.136 4.204 4.340 0.000 0.000 0.208 208 L C 2.475 179.235 176.870 -0.184 0.000 1.085 208 L CA 1.484 56.228 54.840 -0.159 0.000 0.755 208 L CB -0.546 41.371 42.059 -0.238 0.000 0.904 208 L HN 0.255 nan 8.230 nan 0.000 0.435 209 T N 0.312 114.765 114.554 -0.170 0.000 2.652 209 T HA -0.240 4.110 4.350 0.000 0.000 0.267 209 T C 1.829 176.369 174.700 -0.267 0.000 1.039 209 T CA 1.720 63.684 62.100 -0.226 0.000 1.153 209 T CB -0.352 68.439 68.868 -0.128 0.000 0.863 209 T HN 0.177 nan 8.240 nan 0.000 0.428 210 L N 1.474 122.615 121.223 -0.137 0.000 2.081 210 L HA -0.130 4.210 4.340 0.000 0.000 0.212 210 L C 2.206 178.988 176.870 -0.147 0.000 1.080 210 L CA 1.856 56.630 54.840 -0.110 0.000 0.754 210 L CB -0.656 41.386 42.059 -0.028 0.000 0.893 210 L HN 0.303 nan 8.230 nan 0.000 0.433 211 E N -1.128 118.987 120.200 -0.141 0.000 2.072 211 E HA -0.208 4.142 4.350 0.000 0.000 0.191 211 E C 2.135 178.635 176.600 -0.167 0.000 0.985 211 E CA 1.053 57.377 56.400 -0.126 0.000 0.801 211 E CB -0.148 29.492 29.700 -0.101 0.000 0.750 211 E HN 0.576 nan 8.360 nan 0.000 0.452 212 Q N 0.166 119.826 119.800 -0.232 0.000 2.124 212 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 212 Q C 2.127 177.909 176.000 -0.363 0.000 0.977 212 Q CA 1.335 56.970 55.803 -0.279 0.000 0.850 212 Q CB -0.289 28.245 28.738 -0.340 0.000 0.901 212 Q HN 0.244 nan 8.270 nan 0.000 0.429 213 A N 0.256 122.790 122.820 -0.478 0.000 1.873 213 A HA -0.098 4.222 4.320 0.000 0.000 0.215 213 A C 2.461 179.909 177.584 -0.227 0.000 1.186 213 A CA 1.345 53.072 52.037 -0.516 0.000 0.616 213 A CB -0.697 17.916 19.000 -0.645 0.000 0.823 213 A HN 0.184 nan 8.150 nan 0.000 0.442 214 V N 0.765 120.581 119.914 -0.163 0.000 2.231 214 V HA -0.356 3.764 4.120 0.000 0.000 0.248 214 V C 2.601 178.646 176.094 -0.082 0.000 1.054 214 V CA 2.640 64.887 62.300 -0.088 0.000 1.015 214 V CB -0.792 30.989 31.823 -0.069 0.000 0.638 214 V HN 0.773 nan 8.190 nan 0.000 0.444 215 K N 0.399 120.739 120.400 -0.100 0.000 2.032 215 K HA -0.186 4.134 4.320 0.000 0.000 0.209 215 K C 2.156 178.709 176.600 -0.077 0.000 1.048 215 K CA 2.002 58.242 56.287 -0.079 0.000 0.927 215 K CB -0.801 31.648 32.500 -0.084 0.000 0.712 215 K HN 0.469 nan 8.250 nan 0.000 0.441 216 G N 1.604 110.333 108.800 -0.119 0.000 2.442 216 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 216 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 216 G C 1.387 176.260 174.900 -0.045 0.000 1.141 216 G CA 0.869 45.910 45.100 -0.098 0.000 0.763 216 G HN 0.291 nan 8.290 nan 0.000 0.554 217 L N 1.534 122.730 121.223 -0.044 0.000 1.961 217 L HA -0.023 4.317 4.340 0.000 0.000 0.210 217 L C 2.399 179.267 176.870 -0.003 0.000 1.072 217 L CA 1.934 56.770 54.840 -0.006 0.000 0.749 217 L CB -1.074 40.985 42.059 -0.001 0.000 0.889 217 L HN 0.119 nan 8.230 nan 0.000 0.432 218 N N 0.084 118.777 118.700 -0.011 0.000 2.061 218 N HA -0.278 4.462 4.740 0.000 0.000 0.193 218 N C 1.806 177.314 175.510 -0.003 0.000 1.030 218 N CA 1.675 54.722 53.050 -0.006 0.000 0.856 218 N CB -0.408 38.072 38.487 -0.011 0.000 1.023 218 N HN 0.546 nan 8.380 nan 0.000 0.424 219 E N 0.570 120.765 120.200 -0.007 0.000 2.147 219 E HA -0.186 4.164 4.350 0.000 0.000 0.199 219 E C 1.491 178.095 176.600 0.007 0.000 1.005 219 E CA 1.604 58.002 56.400 -0.003 0.000 0.810 219 E CB 0.020 29.715 29.700 -0.009 0.000 0.736 219 E HN 0.448 nan 8.360 nan 0.000 0.460 220 S N -1.062 114.645 115.700 0.011 0.000 2.558 220 S HA 0.069 4.539 4.470 0.000 0.000 0.217 220 S C 1.641 176.253 174.600 0.020 0.000 0.975 220 S CA 0.186 58.398 58.200 0.021 0.000 0.912 220 S CB 0.267 63.486 63.200 0.031 0.000 0.776 220 S HN 0.091 nan 8.310 nan 0.000 0.526 221 K N 0.674 121.083 120.400 0.015 0.000 2.099 221 K HA 0.278 4.598 4.320 0.000 0.000 0.203 221 K C -0.176 176.431 176.600 0.011 0.000 1.047 221 K CA 0.678 56.973 56.287 0.014 0.000 0.963 221 K CB 0.082 32.589 32.500 0.012 0.000 0.759 221 K HN 0.312 nan 8.250 nan 0.000 0.451 222 K N 0.000 120.405 120.400 0.008 0.000 2.780 222 K HA 0.000 4.320 4.320 0.000 0.000 0.191 222 K CA 0.000 56.291 56.287 0.007 0.000 0.838 222 K CB 0.000 32.505 32.500 0.008 0.000 1.064 222 K HN 0.000 nan 8.250 nan 0.000 0.543