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 4fit_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFRFGQHLIK PSVVFLKTEL SFALVNRKPV VPGHVLVCPL RPVERFHDLR DATA SEQUENCE PDEVADLFQT TQRVGTVVEK HFHGTSLTFS MQDGPEAGQT VKHVHVHVLP DATA SEQUENCE RKAGDFXXXX XXXXXXXXXX XXXXXXSWRS EEEMAAEAAA LRVYFQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.388 174.600 -0.353 0.000 1.055 2 S CA 0.000 58.109 58.200 -0.151 0.000 1.107 2 S CB 0.000 nan 63.200 nan 0.000 0.593 3 F N 2.495 122.328 119.950 -0.196 0.000 2.469 3 F HA 0.648 5.176 4.527 0.002 0.000 0.332 3 F C 0.342 176.010 175.800 -0.219 0.000 1.103 3 F CA -0.727 57.041 58.000 -0.387 0.000 0.979 3 F CB 1.878 40.409 39.000 -0.781 0.000 1.137 3 F HN 0.280 nan 8.300 nan 0.000 0.463 4 R N 3.227 123.717 120.500 -0.017 0.000 2.254 4 R HA 0.416 4.757 4.340 0.002 0.000 0.318 4 R C -1.835 174.665 176.300 0.333 0.000 1.031 4 R CA -0.289 55.895 56.100 0.139 0.000 0.905 4 R CB 0.561 30.928 30.300 0.112 0.000 1.050 4 R HN 0.571 nan 8.270 nan 0.000 0.456 5 F N 6.007 126.041 119.950 0.140 0.000 2.949 5 F HA 0.382 4.910 4.527 0.002 0.000 0.376 5 F C 0.220 176.092 175.800 0.121 0.000 1.205 5 F CA 0.141 58.160 58.000 0.031 0.000 1.155 5 F CB 0.782 39.816 39.000 0.056 0.000 1.495 5 F HN 0.877 nan 8.300 nan 0.000 0.551 6 G N 4.414 113.289 108.800 0.126 0.000 2.557 6 G HA2 -0.231 3.731 3.960 0.002 0.000 0.292 6 G HA3 -0.231 3.731 3.960 0.002 0.000 0.292 6 G C -0.277 174.539 174.900 -0.140 0.000 1.162 6 G CA 0.256 45.278 45.100 -0.130 0.000 0.964 6 G HN 0.568 nan 8.290 nan 0.000 0.541 7 Q N 2.197 121.767 119.800 -0.383 0.000 2.831 7 Q HA 0.475 4.816 4.340 0.002 0.000 0.366 7 Q C -0.572 175.191 176.000 -0.394 0.000 0.899 7 Q CA 0.119 55.747 55.803 -0.292 0.000 0.987 7 Q CB 0.585 29.177 28.738 -0.242 0.000 1.382 7 Q HN 0.805 nan 8.270 nan 0.000 0.403 8 H N -0.720 118.344 119.070 -0.010 0.000 3.012 8 H HA 0.552 5.109 4.556 0.002 0.000 0.367 8 H C -1.068 174.305 175.328 0.076 0.000 1.211 8 H CA -0.702 55.362 56.048 0.028 0.000 1.139 8 H CB 2.121 31.911 29.762 0.047 0.000 1.838 8 H HN 0.104 nan 8.280 nan 0.000 0.550 9 L N 2.947 124.298 121.223 0.212 0.000 2.342 9 L HA 0.346 4.687 4.340 0.002 0.000 0.276 9 L C -0.916 176.039 176.870 0.142 0.000 0.997 9 L CA -0.806 54.120 54.840 0.143 0.000 0.838 9 L CB 0.767 42.871 42.059 0.075 0.000 1.224 9 L HN 0.451 nan 8.230 nan 0.000 0.416 10 I N 3.647 124.318 120.570 0.168 0.000 2.575 10 I HA 0.150 4.322 4.170 0.002 0.000 0.285 10 I C 0.467 176.665 176.117 0.134 0.000 1.085 10 I CA -0.196 61.194 61.300 0.150 0.000 1.403 10 I CB 0.868 38.973 38.000 0.176 0.000 1.409 10 I HN 0.510 nan 8.210 nan 0.000 0.557 11 K N 7.208 127.671 120.400 0.106 0.000 2.172 11 K HA 0.282 4.604 4.320 0.002 0.000 0.276 11 K C -1.650 175.031 176.600 0.134 0.000 1.013 11 K CA -1.326 55.021 56.287 0.101 0.000 0.913 11 K CB 0.789 33.330 32.500 0.068 0.000 1.055 11 K HN 0.239 nan 8.250 nan 0.000 0.461 12 P HA -0.253 nan 4.420 nan 0.000 0.220 12 P C 1.165 178.532 177.300 0.111 0.000 1.144 12 P CA 1.222 64.447 63.100 0.209 0.000 0.800 12 P CB 0.157 31.984 31.700 0.212 0.000 0.772 13 S N -0.798 114.956 115.700 0.089 0.000 2.419 13 S HA -0.134 4.337 4.470 0.002 0.000 0.235 13 S C 1.663 176.310 174.600 0.079 0.000 1.019 13 S CA 1.612 59.857 58.200 0.075 0.000 0.982 13 S CB -1.536 61.701 63.200 0.061 0.000 0.789 13 S HN 0.188 nan 8.310 nan 0.000 0.490 14 V N -1.637 118.322 119.914 0.075 0.000 3.578 14 V HA 0.525 4.646 4.120 0.002 0.000 0.290 14 V C 0.392 176.536 176.094 0.083 0.000 1.376 14 V CA -0.458 61.891 62.300 0.081 0.000 1.083 14 V CB -0.026 31.833 31.823 0.060 0.000 0.911 14 V HN 0.281 nan 8.190 nan 0.000 0.433 15 V N 2.782 122.708 119.914 0.020 0.000 2.383 15 V HA 0.367 4.489 4.120 0.002 0.000 0.275 15 V C 0.679 176.760 176.094 -0.023 0.000 1.036 15 V CA -0.148 62.073 62.300 -0.132 0.000 0.889 15 V CB 0.767 32.334 31.823 -0.426 0.000 0.985 15 V HN 0.625 nan 8.190 nan 0.000 0.459 16 F N 4.610 124.485 119.950 -0.124 0.000 2.678 16 F HA 0.713 5.241 4.527 0.002 0.000 0.305 16 F C -0.379 175.307 175.800 -0.190 0.000 1.090 16 F CA -0.389 57.567 58.000 -0.074 0.000 1.272 16 F CB 0.340 39.356 39.000 0.026 0.000 1.060 16 F HN 0.363 nan 8.300 nan 0.000 0.576 17 L N 1.540 122.434 121.223 -0.549 0.000 2.591 17 L HA 0.520 4.862 4.340 0.002 0.000 0.257 17 L C -1.511 175.092 176.870 -0.445 0.000 0.935 17 L CA -1.021 53.470 54.840 -0.582 0.000 0.873 17 L CB 2.179 43.651 42.059 -0.978 0.000 1.397 17 L HN 0.154 nan 8.230 nan 0.000 0.414 18 K N 2.360 122.607 120.400 -0.256 0.000 2.581 18 K HA 0.677 4.998 4.320 0.002 0.000 0.249 18 K C -0.946 175.617 176.600 -0.061 0.000 0.966 18 K CA -0.092 56.126 56.287 -0.116 0.000 0.811 18 K CB 1.554 34.066 32.500 0.020 0.000 1.223 18 K HN 0.832 nan 8.250 nan 0.000 0.438 19 T N -1.006 113.522 114.554 -0.042 0.000 2.849 19 T HA 0.205 4.557 4.350 0.002 0.000 0.272 19 T C 1.122 175.833 174.700 0.018 0.000 1.046 19 T CA -0.524 61.563 62.100 -0.023 0.000 0.983 19 T CB 0.780 69.624 68.868 -0.039 0.000 1.721 19 T HN 0.643 nan 8.240 nan 0.000 0.594 20 E N -0.230 119.980 120.200 0.017 0.000 2.153 20 E HA -0.062 4.290 4.350 0.002 0.000 0.194 20 E C 1.267 177.890 176.600 0.038 0.000 0.988 20 E CA 1.143 57.559 56.400 0.026 0.000 0.811 20 E CB -0.106 29.607 29.700 0.021 0.000 0.746 20 E HN 0.614 nan 8.360 nan 0.000 0.466 21 L N -0.892 120.356 121.223 0.041 0.000 3.360 21 L HA 0.213 4.554 4.340 0.002 0.000 0.303 21 L C 0.107 177.027 176.870 0.084 0.000 1.218 21 L CA -0.292 54.584 54.840 0.060 0.000 1.059 21 L CB 1.304 43.391 42.059 0.046 0.000 1.468 21 L HN -0.149 nan 8.230 nan 0.000 0.614 22 S N 0.127 115.861 115.700 0.058 0.000 2.704 22 S HA 0.836 5.307 4.470 0.002 0.000 0.296 22 S C -1.001 173.639 174.600 0.067 0.000 1.138 22 S CA -0.545 57.679 58.200 0.041 0.000 0.875 22 S CB 2.416 65.559 63.200 -0.095 0.000 1.151 22 S HN 0.130 nan 8.310 nan 0.000 0.500 23 F N -1.285 118.509 119.950 -0.260 0.000 2.645 23 F HA 0.943 5.471 4.527 0.002 0.000 0.310 23 F C -1.141 174.325 175.800 -0.557 0.000 1.102 23 F CA -1.329 56.402 58.000 -0.448 0.000 0.952 23 F CB 0.834 39.505 39.000 -0.549 0.000 1.326 23 F HN 0.774 nan 8.300 nan 0.000 0.456 24 A N 3.115 125.487 122.820 -0.748 0.000 2.414 24 A HA 0.866 5.188 4.320 0.002 0.000 0.306 24 A C -1.490 175.542 177.584 -0.920 0.000 1.054 24 A CA -0.707 50.740 52.037 -0.982 0.000 0.724 24 A CB 1.563 19.793 19.000 -1.282 0.000 1.267 24 A HN 1.514 nan 8.150 nan 0.000 0.418 25 L N 0.704 121.558 121.223 -0.614 0.000 2.376 25 L HA 0.960 5.302 4.340 0.002 0.000 0.258 25 L C -0.509 176.372 176.870 0.019 0.000 1.013 25 L CA -1.218 53.471 54.840 -0.252 0.000 0.822 25 L CB 1.842 43.737 42.059 -0.272 0.000 1.388 25 L HN 0.646 nan 8.230 nan 0.000 0.413 26 V N -0.766 119.222 119.914 0.124 0.000 2.686 26 V HA 0.440 4.562 4.120 0.002 0.000 0.295 26 V C 0.014 176.092 176.094 -0.026 0.000 1.057 26 V CA -0.523 61.827 62.300 0.084 0.000 1.012 26 V CB 1.082 32.967 31.823 0.102 0.000 1.006 26 V HN 0.855 nan 8.190 nan 0.000 0.477 27 N N 2.239 120.902 118.700 -0.062 0.000 2.472 27 N HA 0.210 4.951 4.740 0.002 0.000 0.277 27 N C 0.925 176.434 175.510 -0.001 0.000 1.081 27 N CA -0.193 52.819 53.050 -0.063 0.000 0.973 27 N CB 1.474 39.903 38.487 -0.097 0.000 1.105 27 N HN 0.791 nan 8.380 nan 0.000 0.470 28 R N 2.183 122.688 120.500 0.009 0.000 2.237 28 R HA -0.020 4.321 4.340 0.002 0.000 0.219 28 R C -0.306 176.014 176.300 0.033 0.000 1.080 28 R CA 1.243 57.354 56.100 0.019 0.000 0.995 28 R CB 0.262 30.567 30.300 0.009 0.000 0.875 28 R HN 0.452 nan 8.270 nan 0.000 0.462 29 K N 0.829 121.262 120.400 0.055 0.000 3.200 29 K HA 0.240 4.561 4.320 0.002 0.000 0.179 29 K C -2.601 174.072 176.600 0.121 0.000 1.153 29 K CA -1.304 55.023 56.287 0.066 0.000 0.836 29 K CB 1.891 34.425 32.500 0.057 0.000 1.051 29 K HN 0.092 nan 8.250 nan 0.000 0.594 30 P HA -0.059 nan 4.420 nan 0.000 0.266 30 P C 0.906 178.259 177.300 0.088 0.000 1.193 30 P CA -0.086 63.164 63.100 0.251 0.000 0.770 30 P CB 1.325 33.080 31.700 0.091 0.000 0.836 31 V N 2.419 122.264 119.914 -0.115 0.000 2.453 31 V HA -0.089 4.032 4.120 0.002 0.000 0.247 31 V C 1.291 177.283 176.094 -0.170 0.000 1.048 31 V CA 1.825 63.983 62.300 -0.237 0.000 1.049 31 V CB -0.118 31.426 31.823 -0.465 0.000 0.672 31 V HN 0.604 nan 8.190 nan 0.000 0.457 32 V N -4.895 114.915 119.914 -0.173 0.000 3.160 32 V HA 0.640 4.762 4.120 0.002 0.000 0.310 32 V C -3.058 172.953 176.094 -0.138 0.000 1.181 32 V CA -2.838 59.383 62.300 -0.131 0.000 1.047 32 V CB 1.388 33.125 31.823 -0.143 0.000 1.068 32 V HN -0.023 nan 8.190 nan 0.000 0.441 33 P HA 0.366 nan 4.420 nan 0.000 0.268 33 P C 0.843 177.742 177.300 -0.669 0.000 1.204 33 P CA 1.987 64.921 63.100 -0.275 0.000 0.768 33 P CB 0.767 32.407 31.700 -0.100 0.000 0.842 34 G N 1.698 109.806 108.800 -1.153 0.000 2.148 34 G HA2 -0.284 3.678 3.960 0.002 0.000 0.254 34 G HA3 -0.284 3.678 3.960 0.002 0.000 0.254 34 G C 0.264 174.833 174.900 -0.552 0.000 0.981 34 G CA -0.117 43.982 45.100 -1.669 0.000 0.670 34 G HN 0.836 nan 8.290 nan 0.000 0.528 35 H N 0.516 119.356 119.070 -0.384 0.000 3.215 35 H HA 0.410 4.968 4.556 0.002 0.000 0.253 35 H C 0.651 175.917 175.328 -0.103 0.000 1.102 35 H CA 0.364 56.303 56.048 -0.181 0.000 1.482 35 H CB 0.188 29.883 29.762 -0.111 0.000 1.542 35 H HN 0.570 nan 8.280 nan 0.000 0.498 36 V N 3.365 123.168 119.914 -0.185 0.000 3.103 36 V HA 0.635 4.756 4.120 0.002 0.000 0.318 36 V C -0.647 175.293 176.094 -0.257 0.000 1.114 36 V CA -1.114 61.092 62.300 -0.158 0.000 1.020 36 V CB 2.251 34.157 31.823 0.138 0.000 1.085 36 V HN 0.541 nan 8.190 nan 0.000 0.446 37 L N 1.237 122.283 121.223 -0.295 0.000 2.370 37 L HA 0.821 5.162 4.340 0.002 0.000 0.266 37 L C -0.976 175.615 176.870 -0.464 0.000 1.002 37 L CA -0.803 53.794 54.840 -0.404 0.000 0.818 37 L CB 2.283 44.039 42.059 -0.505 0.000 1.325 37 L HN 0.550 nan 8.230 nan 0.000 0.418 38 V N 0.612 120.256 119.914 -0.450 0.000 2.483 38 V HA 0.552 4.673 4.120 0.002 0.000 0.297 38 V C -0.513 175.262 176.094 -0.533 0.000 1.027 38 V CA -0.541 61.444 62.300 -0.524 0.000 0.855 38 V CB 1.481 33.070 31.823 -0.390 0.000 0.995 38 V HN 0.894 nan 8.190 nan 0.000 0.424 39 C N 5.659 124.532 119.300 -0.712 0.000 2.848 39 C HA 0.752 5.214 4.460 0.002 0.000 0.317 39 C C -2.616 172.223 174.990 -0.252 0.000 1.260 39 C CA -1.586 57.139 59.018 -0.488 0.000 1.656 39 C CB 2.412 29.672 27.740 -0.800 0.000 2.174 39 C HN 0.638 nan 8.230 nan 0.000 0.479 40 P HA 0.284 nan 4.420 nan 0.000 0.282 40 P C 0.323 177.883 177.300 0.433 0.000 1.249 40 P CA -0.159 63.052 63.100 0.185 0.000 0.806 40 P CB 0.944 32.738 31.700 0.156 0.000 0.984 41 L N 1.113 122.572 121.223 0.393 0.000 2.012 41 L HA -0.096 4.245 4.340 0.002 0.000 0.210 41 L C 1.820 178.905 176.870 0.358 0.000 1.073 41 L CA 1.466 56.572 54.840 0.443 0.000 0.748 41 L CB -0.406 41.801 42.059 0.248 0.000 0.891 41 L HN 0.437 nan 8.230 nan 0.000 0.431 42 R N 1.789 122.416 120.500 0.212 0.000 2.421 42 R HA 0.042 4.383 4.340 0.002 0.000 0.305 42 R C -2.148 174.167 176.300 0.026 0.000 1.039 42 R CA -1.422 54.744 56.100 0.109 0.000 1.003 42 R CB 0.445 30.776 30.300 0.052 0.000 0.959 42 R HN -0.060 nan 8.270 nan 0.000 0.427 43 P HA 0.015 nan 4.420 nan 0.000 0.268 43 P C -0.848 176.295 177.300 -0.261 0.000 1.485 43 P CA -0.034 62.919 63.100 -0.245 0.000 1.102 43 P CB 0.428 32.147 31.700 0.031 0.000 1.501 44 V N 0.584 120.282 119.914 -0.362 0.000 2.769 44 V HA 0.406 4.527 4.120 0.002 0.000 0.312 44 V C 1.270 177.262 176.094 -0.170 0.000 1.061 44 V CA -0.733 61.454 62.300 -0.189 0.000 0.931 44 V CB 2.403 34.152 31.823 -0.123 0.000 1.010 44 V HN 0.358 nan 8.190 nan 0.000 0.433 45 E N 2.310 122.457 120.200 -0.089 0.000 2.170 45 E HA 0.069 4.420 4.350 0.002 0.000 0.191 45 E C 0.249 176.859 176.600 0.018 0.000 0.981 45 E CA 0.287 56.674 56.400 -0.022 0.000 0.830 45 E CB 0.408 30.102 29.700 -0.010 0.000 0.775 45 E HN 0.676 nan 8.360 nan 0.000 0.470 46 R N -0.082 120.388 120.500 -0.050 0.000 2.686 46 R HA 0.124 4.465 4.340 0.002 0.000 0.286 46 R C 0.316 176.577 176.300 -0.065 0.000 0.969 46 R CA -0.532 55.538 56.100 -0.049 0.000 0.898 46 R CB 0.646 30.866 30.300 -0.133 0.000 1.183 46 R HN 0.080 nan 8.270 nan 0.000 0.456 47 F N 3.638 123.545 119.950 -0.073 0.000 2.236 47 F HA -0.211 4.317 4.527 0.001 0.000 0.302 47 F C 2.229 178.013 175.800 -0.027 0.000 1.073 47 F CA 1.976 59.972 58.000 -0.007 0.000 1.336 47 F CB -0.063 38.983 39.000 0.077 0.000 1.040 47 F HN 0.636 nan 8.300 nan 0.000 0.507 48 H N -2.253 116.801 119.070 -0.027 0.000 2.555 48 H HA 0.001 4.558 4.556 0.002 0.000 0.269 48 H C 0.782 176.045 175.328 -0.109 0.000 0.988 48 H CA 0.979 56.939 56.048 -0.147 0.000 1.178 48 H CB -0.490 29.235 29.762 -0.061 0.000 1.373 48 H HN 0.233 nan 8.280 nan 0.000 0.588 49 D N 1.208 121.368 120.400 -0.400 0.000 2.323 49 D HA 0.091 4.732 4.640 0.002 0.000 0.209 49 D C 0.775 177.016 176.300 -0.098 0.000 0.973 49 D CA 0.087 53.962 54.000 -0.209 0.000 0.874 49 D CB 0.534 41.190 40.800 -0.239 0.000 0.930 49 D HN 0.367 nan 8.370 nan 0.000 0.521 50 L N 1.973 123.134 121.223 -0.103 0.000 2.367 50 L HA 0.217 4.558 4.340 0.002 0.000 0.275 50 L C 0.994 177.830 176.870 -0.057 0.000 1.129 50 L CA -0.282 54.528 54.840 -0.050 0.000 0.839 50 L CB 0.807 42.860 42.059 -0.010 0.000 1.133 50 L HN -0.237 nan 8.230 nan 0.000 0.453 51 R N 3.521 124.007 120.500 -0.023 0.000 2.774 51 R HA 0.082 4.423 4.340 0.002 0.000 0.269 51 R C -1.565 174.723 176.300 -0.019 0.000 1.068 51 R CA -1.392 54.696 56.100 -0.019 0.000 1.180 51 R CB -0.198 30.100 30.300 -0.004 0.000 1.077 51 R HN 0.362 nan 8.270 nan 0.000 0.513 52 P HA -0.217 nan 4.420 nan 0.000 0.217 52 P C 0.526 177.837 177.300 0.019 0.000 1.148 52 P CA 1.506 64.600 63.100 -0.009 0.000 0.828 52 P CB 0.071 31.765 31.700 -0.010 0.000 0.783 53 D N -0.331 120.082 120.400 0.021 0.000 2.149 53 D HA -0.168 4.473 4.640 0.002 0.000 0.201 53 D C 1.559 177.888 176.300 0.047 0.000 0.972 53 D CA 1.226 55.246 54.000 0.032 0.000 0.835 53 D CB -1.049 39.766 40.800 0.024 0.000 0.966 53 D HN 0.222 nan 8.370 nan 0.000 0.476 54 E N 0.235 120.464 120.200 0.047 0.000 2.153 54 E HA -0.084 4.267 4.350 0.002 0.000 0.194 54 E C 2.303 178.966 176.600 0.105 0.000 0.988 54 E CA 0.601 57.039 56.400 0.063 0.000 0.811 54 E CB 0.200 29.935 29.700 0.058 0.000 0.746 54 E HN 0.165 nan 8.360 nan 0.000 0.466 55 V N 1.080 121.069 119.914 0.125 0.000 2.323 55 V HA -0.205 3.917 4.120 0.002 0.000 0.244 55 V C 2.292 178.537 176.094 0.252 0.000 1.041 55 V CA 1.745 64.192 62.300 0.245 0.000 1.025 55 V CB -0.546 31.370 31.823 0.155 0.000 0.656 55 V HN 0.298 nan 8.190 nan 0.000 0.451 56 A N -0.607 122.300 122.820 0.144 0.000 1.933 56 A HA -0.285 4.036 4.320 0.002 0.000 0.218 56 A C 2.174 179.821 177.584 0.104 0.000 1.175 56 A CA 1.974 54.083 52.037 0.120 0.000 0.628 56 A CB -0.576 18.467 19.000 0.071 0.000 0.814 56 A HN 0.584 nan 8.150 nan 0.000 0.444 57 D N -0.714 119.731 120.400 0.074 0.000 2.234 57 D HA -0.091 4.550 4.640 0.002 0.000 0.205 57 D C 1.842 178.135 176.300 -0.012 0.000 0.962 57 D CA 1.093 55.113 54.000 0.032 0.000 0.855 57 D CB 0.075 40.891 40.800 0.025 0.000 0.951 57 D HN 0.316 nan 8.370 nan 0.000 0.500 58 L N -0.046 121.170 121.223 -0.011 0.000 2.005 58 L HA -0.072 4.270 4.340 0.002 0.000 0.207 58 L C 1.836 178.498 176.870 -0.347 0.000 1.072 58 L CA 1.643 56.369 54.840 -0.189 0.000 0.744 58 L CB -0.904 41.044 42.059 -0.186 0.000 0.895 58 L HN -0.081 nan 8.230 nan 0.000 0.433 59 F N -0.764 119.177 119.950 -0.015 0.000 2.615 59 F HA 0.003 4.531 4.527 0.002 0.000 0.297 59 F C 2.477 178.237 175.800 -0.066 0.000 1.124 59 F CA 0.638 58.601 58.000 -0.061 0.000 1.451 59 F CB -0.317 38.648 39.000 -0.058 0.000 1.103 59 F HN 0.189 nan 8.300 nan 0.000 0.569 60 Q N -0.407 119.435 119.800 0.071 0.000 2.062 60 Q HA -0.113 4.228 4.340 0.002 0.000 0.196 60 Q C 2.189 178.193 176.000 0.008 0.000 0.967 60 Q CA 1.895 57.723 55.803 0.042 0.000 0.832 60 Q CB -0.306 28.457 28.738 0.041 0.000 0.899 60 Q HN 0.226 nan 8.270 nan 0.000 0.442 61 T N 0.127 114.658 114.554 -0.039 0.000 2.759 61 T HA -0.145 4.206 4.350 0.002 0.000 0.269 61 T C 1.791 176.449 174.700 -0.069 0.000 1.042 61 T CA 1.707 63.762 62.100 -0.075 0.000 1.140 61 T CB -0.349 68.429 68.868 -0.150 0.000 0.864 61 T HN 0.318 nan 8.240 nan 0.000 0.455 62 T N 1.632 116.114 114.554 -0.121 0.000 2.867 62 T HA -0.090 4.262 4.350 0.002 0.000 0.268 62 T C 2.000 176.711 174.700 0.019 0.000 1.057 62 T CA 0.995 63.042 62.100 -0.087 0.000 1.136 62 T CB -0.171 68.550 68.868 -0.245 0.000 0.874 62 T HN 0.444 nan 8.240 nan 0.000 0.466 63 Q N 0.867 120.663 119.800 -0.007 0.000 2.020 63 Q HA -0.122 4.219 4.340 0.002 0.000 0.202 63 Q C 2.512 178.587 176.000 0.125 0.000 0.982 63 Q CA 1.321 57.140 55.803 0.028 0.000 0.838 63 Q CB -0.002 28.750 28.738 0.023 0.000 0.899 63 Q HN 0.450 nan 8.270 nan 0.000 0.423 64 R N -0.464 120.115 120.500 0.132 0.000 2.094 64 R HA -0.163 4.179 4.340 0.002 0.000 0.239 64 R C 2.367 178.860 176.300 0.322 0.000 1.137 64 R CA 1.770 57.999 56.100 0.215 0.000 0.943 64 R CB -0.603 29.840 30.300 0.239 0.000 0.850 64 R HN 0.178 nan 8.270 nan 0.000 0.433 65 V N 0.443 120.556 119.914 0.332 0.000 2.343 65 V HA -0.180 3.941 4.120 0.002 0.000 0.247 65 V C 2.446 178.730 176.094 0.317 0.000 1.051 65 V CA 2.128 64.686 62.300 0.430 0.000 1.036 65 V CB -1.031 30.963 31.823 0.284 0.000 0.654 65 V HN 0.594 nan 8.190 nan 0.000 0.451 66 G N -0.601 108.384 108.800 0.308 0.000 2.446 66 G HA2 -0.275 3.687 3.960 0.002 0.000 0.217 66 G HA3 -0.275 3.687 3.960 0.002 0.000 0.217 66 G C 1.713 176.722 174.900 0.183 0.000 1.168 66 G CA 1.626 46.910 45.100 0.307 0.000 0.771 66 G HN 0.448 nan 8.290 nan 0.000 0.551 67 T N 0.592 115.247 114.554 0.169 0.000 2.684 67 T HA -0.123 4.228 4.350 0.002 0.000 0.267 67 T C 2.551 177.239 174.700 -0.020 0.000 1.036 67 T CA 1.291 63.439 62.100 0.081 0.000 1.148 67 T CB -0.297 68.620 68.868 0.082 0.000 0.863 67 T HN 0.049 nan 8.240 nan 0.000 0.436 68 V N 1.916 121.792 119.914 -0.063 0.000 2.287 68 V HA -0.166 3.956 4.120 0.002 0.000 0.248 68 V C 2.791 178.696 176.094 -0.315 0.000 1.053 68 V CA 2.032 64.129 62.300 -0.338 0.000 1.027 68 V CB -0.792 30.780 31.823 -0.418 0.000 0.646 68 V HN 0.566 nan 8.190 nan 0.000 0.447 69 V N -1.231 118.662 119.914 -0.035 0.000 2.667 69 V HA -0.151 3.971 4.120 0.002 0.000 0.252 69 V C 2.162 178.357 176.094 0.169 0.000 1.065 69 V CA 2.213 64.626 62.300 0.189 0.000 1.083 69 V CB -0.582 31.370 31.823 0.214 0.000 0.692 69 V HN 0.691 nan 8.190 nan 0.000 0.468 70 E N 0.578 120.800 120.200 0.036 0.000 2.152 70 E HA -0.199 4.152 4.350 0.002 0.000 0.192 70 E C 2.219 178.801 176.600 -0.030 0.000 0.983 70 E CA 1.137 57.548 56.400 0.018 0.000 0.818 70 E CB -0.044 29.666 29.700 0.016 0.000 0.758 70 E HN 0.716 nan 8.360 nan 0.000 0.467 71 K N -0.361 119.978 120.400 -0.102 0.000 1.975 71 K HA -0.189 4.133 4.320 0.002 0.000 0.210 71 K C 2.351 178.763 176.600 -0.314 0.000 1.041 71 K CA 1.429 57.627 56.287 -0.148 0.000 0.942 71 K CB -0.368 32.032 32.500 -0.167 0.000 0.729 71 K HN 0.126 nan 8.250 nan 0.000 0.439 72 H N -0.319 118.407 119.070 -0.574 0.000 2.394 72 H HA -0.154 4.403 4.556 0.002 0.000 0.297 72 H C 1.071 175.849 175.328 -0.916 0.000 1.113 72 H CA 2.108 57.720 56.048 -0.726 0.000 1.277 72 H CB -0.153 29.030 29.762 -0.966 0.000 1.370 72 H HN 0.170 nan 8.280 nan 0.000 0.506 73 F N -0.532 119.115 119.950 -0.505 0.000 2.660 73 F HA 0.170 4.699 4.527 0.003 0.000 0.302 73 F C 0.234 175.881 175.800 -0.255 0.000 1.103 73 F CA 0.311 58.066 58.000 -0.410 0.000 1.340 73 F CB -0.543 38.325 39.000 -0.221 0.000 1.048 73 F HN 0.211 nan 8.300 nan 0.000 0.551 74 H N -0.951 118.113 119.070 -0.010 0.000 2.604 74 H HA -0.131 4.426 4.556 0.002 0.000 0.321 74 H C 1.015 176.352 175.328 0.015 0.000 1.132 74 H CA 0.114 56.160 56.048 -0.004 0.000 1.129 74 H CB -1.406 28.343 29.762 -0.023 0.000 1.526 74 H HN 0.413 nan 8.280 nan 0.000 0.415 75 G N -0.333 108.517 108.800 0.083 0.000 2.511 75 G HA2 0.474 4.436 3.960 0.002 0.000 0.316 75 G HA3 0.474 4.436 3.960 0.002 0.000 0.316 75 G C 0.892 175.818 174.900 0.042 0.000 1.210 75 G CA -0.153 44.978 45.100 0.051 0.000 0.969 75 G HN 0.358 nan 8.290 nan 0.000 0.492 76 T N -3.275 111.295 114.554 0.025 0.000 3.084 76 T HA 0.535 4.887 4.350 0.002 0.000 0.270 76 T C 0.507 175.217 174.700 0.017 0.000 1.008 76 T CA 0.013 62.128 62.100 0.025 0.000 0.900 76 T CB 0.186 69.067 68.868 0.022 0.000 1.084 76 T HN 0.453 nan 8.240 nan 0.000 0.538 77 S N -0.259 115.444 115.700 0.004 0.000 2.636 77 S HA 0.739 5.210 4.470 0.002 0.000 0.268 77 S C -1.879 172.694 174.600 -0.045 0.000 1.159 77 S CA -0.933 57.266 58.200 -0.002 0.000 0.815 77 S CB 1.389 64.585 63.200 -0.006 0.000 1.130 77 S HN 0.314 nan 8.310 nan 0.000 0.471 78 L N 0.752 121.925 121.223 -0.085 0.000 2.393 78 L HA 0.721 5.063 4.340 0.002 0.000 0.260 78 L C -0.839 175.839 176.870 -0.321 0.000 1.002 78 L CA -0.457 54.222 54.840 -0.269 0.000 0.818 78 L CB 2.638 44.449 42.059 -0.413 0.000 1.369 78 L HN 0.569 nan 8.230 nan 0.000 0.412 79 T N 1.222 115.514 114.554 -0.438 0.000 2.812 79 T HA 0.658 5.010 4.350 0.002 0.000 0.282 79 T C -1.189 173.265 174.700 -0.410 0.000 0.990 79 T CA -0.267 61.672 62.100 -0.267 0.000 0.960 79 T CB 0.628 69.407 68.868 -0.148 0.000 0.948 79 T HN 0.115 nan 8.240 nan 0.000 0.438 80 F N 1.799 121.779 119.950 0.050 0.000 2.495 80 F HA 0.712 5.240 4.527 0.002 0.000 0.327 80 F C 0.561 176.400 175.800 0.065 0.000 1.103 80 F CA -0.715 57.329 58.000 0.074 0.000 0.949 80 F CB 2.176 41.234 39.000 0.095 0.000 1.142 80 F HN 0.434 nan 8.300 nan 0.000 0.457 81 S N 4.552 120.403 115.700 0.252 0.000 2.592 81 S HA 0.583 5.054 4.470 0.002 0.000 0.275 81 S C -1.445 173.253 174.600 0.163 0.000 1.169 81 S CA -0.650 57.645 58.200 0.159 0.000 0.958 81 S CB 0.993 64.244 63.200 0.084 0.000 1.095 81 S HN 0.752 nan 8.310 nan 0.000 0.471 82 M N 4.752 124.399 119.600 0.077 0.000 2.078 82 M HA 0.445 4.927 4.480 0.002 0.000 0.320 82 M C -1.123 175.173 176.300 -0.007 0.000 0.969 82 M CA -0.315 54.985 55.300 -0.000 0.000 0.929 82 M CB 1.230 33.789 32.600 -0.068 0.000 1.504 82 M HN 0.705 nan 8.290 nan 0.000 0.419 83 Q N 2.953 122.752 119.800 -0.001 0.000 2.369 83 Q HA 0.161 4.502 4.340 0.002 0.000 0.247 83 Q C -1.019 175.007 176.000 0.044 0.000 1.083 83 Q CA -0.177 55.642 55.803 0.027 0.000 0.905 83 Q CB 0.321 29.089 28.738 0.049 0.000 1.305 83 Q HN 0.474 nan 8.270 nan 0.000 0.465 84 D N 2.878 123.310 120.400 0.054 0.000 2.522 84 D HA 0.406 5.048 4.640 0.002 0.000 0.218 84 D C -0.016 176.349 176.300 0.107 0.000 1.149 84 D CA 0.577 54.633 54.000 0.094 0.000 0.981 84 D CB -0.050 40.820 40.800 0.117 0.000 1.041 84 D HN 0.691 nan 8.370 nan 0.000 0.518 85 G N 3.341 112.206 108.800 0.108 0.000 2.515 85 G HA2 -0.156 3.805 3.960 0.002 0.000 0.686 85 G HA3 -0.156 3.805 3.960 0.002 0.000 0.686 85 G C -2.059 172.891 174.900 0.082 0.000 1.274 85 G CA -0.721 44.437 45.100 0.096 0.000 0.874 85 G HN 0.193 nan 8.290 nan 0.000 0.631 86 P HA -0.042 nan 4.420 nan 0.000 0.216 86 P C 1.304 178.633 177.300 0.049 0.000 1.153 86 P CA 1.734 64.869 63.100 0.057 0.000 0.858 86 P CB 0.133 31.861 31.700 0.047 0.000 0.789 87 E N -1.384 118.844 120.200 0.047 0.000 2.511 87 E HA 0.117 4.468 4.350 0.002 0.000 0.196 87 E C 1.516 178.138 176.600 0.037 0.000 1.066 87 E CA 0.423 56.846 56.400 0.038 0.000 0.871 87 E CB -0.719 29.001 29.700 0.034 0.000 0.863 87 E HN 0.214 nan 8.360 nan 0.000 0.520 88 A N -1.001 121.846 122.820 0.044 0.000 2.382 88 A HA 0.568 4.889 4.320 0.002 0.000 0.228 88 A C 1.560 179.167 177.584 0.038 0.000 1.217 88 A CA 0.466 52.527 52.037 0.040 0.000 0.923 88 A CB 0.341 19.369 19.000 0.047 0.000 0.979 88 A HN 0.225 nan 8.150 nan 0.000 0.515 89 G N -0.917 107.912 108.800 0.049 0.000 2.205 89 G HA2 -0.196 3.765 3.960 0.002 0.000 0.180 89 G HA3 -0.196 3.765 3.960 0.002 0.000 0.180 89 G C 0.185 175.142 174.900 0.094 0.000 1.004 89 G CA 0.118 45.250 45.100 0.053 0.000 0.670 89 G HN 0.580 nan 8.290 nan 0.000 0.496 90 Q N 1.391 121.260 119.800 0.115 0.000 2.276 90 Q HA 0.430 4.772 4.340 0.002 0.000 0.267 90 Q C 1.375 177.460 176.000 0.141 0.000 1.135 90 Q CA 0.858 56.767 55.803 0.177 0.000 0.910 90 Q CB 0.341 29.192 28.738 0.187 0.000 1.271 90 Q HN 0.336 nan 8.270 nan 0.000 0.417 91 T N 2.435 117.085 114.554 0.160 0.000 2.824 91 T HA -0.030 4.321 4.350 0.002 0.000 0.238 91 T C 0.206 174.940 174.700 0.056 0.000 1.067 91 T CA 0.405 62.565 62.100 0.101 0.000 1.286 91 T CB 0.020 68.958 68.868 0.117 0.000 0.980 91 T HN 0.531 nan 8.240 nan 0.000 0.414 92 V N 4.076 124.002 119.914 0.021 0.000 2.529 92 V HA 0.137 4.258 4.120 0.002 0.000 0.292 92 V C -0.113 175.911 176.094 -0.117 0.000 1.028 92 V CA -0.366 61.841 62.300 -0.156 0.000 1.074 92 V CB 0.306 31.874 31.823 -0.424 0.000 0.958 92 V HN 0.259 nan 8.190 nan 0.000 0.481 93 K N 7.138 127.473 120.400 -0.108 0.000 2.278 93 K HA 0.260 4.582 4.320 0.002 0.000 0.237 93 K C -0.509 176.106 176.600 0.024 0.000 1.229 93 K CA 0.314 56.591 56.287 -0.016 0.000 1.155 93 K CB -0.492 31.994 32.500 -0.023 0.000 1.590 93 K HN 0.939 nan 8.250 nan 0.000 0.290 94 H N -1.083 117.970 119.070 -0.028 0.000 3.042 94 H HA 0.176 4.733 4.556 0.002 0.000 0.345 94 H C -0.780 174.708 175.328 0.267 0.000 1.052 94 H CA -0.720 55.377 56.048 0.081 0.000 1.311 94 H CB 1.170 30.972 29.762 0.067 0.000 1.810 94 H HN 0.013 nan 8.280 nan 0.000 0.505 95 V N 6.172 126.300 119.914 0.356 0.000 2.681 95 V HA 0.037 4.159 4.120 0.002 0.000 0.306 95 V C 0.056 176.447 176.094 0.495 0.000 1.077 95 V CA 0.947 63.469 62.300 0.370 0.000 1.224 95 V CB -0.288 31.678 31.823 0.239 0.000 0.879 95 V HN 0.820 nan 8.190 nan 0.000 0.494 96 H N 2.238 121.351 119.070 0.073 0.000 3.129 96 H HA 0.489 5.047 4.556 0.002 0.000 0.342 96 H C -1.557 173.654 175.328 -0.196 0.000 1.092 96 H CA -1.096 54.890 56.048 -0.104 0.000 1.310 96 H CB 0.726 30.432 29.762 -0.094 0.000 1.932 96 H HN 0.278 nan 8.280 nan 0.000 0.507 97 V N 3.771 123.503 119.914 -0.304 0.000 2.407 97 V HA 0.221 4.343 4.120 0.002 0.000 0.278 97 V C 0.414 176.351 176.094 -0.262 0.000 1.037 97 V CA -0.599 61.560 62.300 -0.235 0.000 0.900 97 V CB 0.933 32.635 31.823 -0.202 0.000 0.983 97 V HN 0.722 nan 8.190 nan 0.000 0.459 98 H N 3.284 122.350 119.070 -0.007 0.000 2.562 98 H HA 0.433 4.991 4.556 0.003 0.000 0.314 98 H C -0.716 174.655 175.328 0.072 0.000 1.079 98 H CA -0.334 55.748 56.048 0.057 0.000 1.349 98 H CB 1.934 31.812 29.762 0.193 0.000 1.432 98 H HN 0.414 nan 8.280 nan 0.000 0.479 99 V N 6.038 126.019 119.914 0.112 0.000 2.357 99 V HA 0.169 4.291 4.120 0.002 0.000 0.284 99 V C -0.311 175.779 176.094 -0.007 0.000 1.018 99 V CA -0.680 61.606 62.300 -0.024 0.000 0.841 99 V CB 1.155 33.000 31.823 0.037 0.000 0.991 99 V HN 0.405 nan 8.190 nan 0.000 0.437 100 L N 8.015 129.166 121.223 -0.120 0.000 2.356 100 L HA 0.636 4.978 4.340 0.002 0.000 0.277 100 L C -2.554 174.210 176.870 -0.177 0.000 0.996 100 L CA -1.654 53.125 54.840 -0.101 0.000 0.822 100 L CB 1.917 43.903 42.059 -0.122 0.000 1.256 100 L HN 0.388 nan 8.230 nan 0.000 0.413 101 P HA 0.395 nan 4.420 nan 0.000 0.277 101 P C -0.902 176.344 177.300 -0.091 0.000 1.240 101 P CA -0.597 62.440 63.100 -0.105 0.000 0.798 101 P CB 0.782 32.451 31.700 -0.051 0.000 0.979 102 R N 2.009 122.469 120.500 -0.065 0.000 2.740 102 R HA 0.575 4.916 4.340 0.002 0.000 0.282 102 R C -0.114 176.175 176.300 -0.020 0.000 0.969 102 R CA -0.746 55.323 56.100 -0.051 0.000 0.918 102 R CB 1.764 32.029 30.300 -0.058 0.000 1.175 102 R HN 0.468 nan 8.270 nan 0.000 0.464 103 K N 0.490 120.880 120.400 -0.017 0.000 2.395 103 K HA 0.591 4.912 4.320 0.002 0.000 0.247 103 K C -0.708 175.888 176.600 -0.007 0.000 0.973 103 K CA -0.991 55.295 56.287 -0.002 0.000 0.828 103 K CB 2.660 35.163 32.500 0.005 0.000 1.272 103 K HN 0.689 nan 8.250 nan 0.000 0.439 104 A N 0.708 123.527 122.820 -0.002 0.000 2.566 104 A HA 0.269 4.590 4.320 0.002 0.000 0.245 104 A C 1.066 178.645 177.584 -0.009 0.000 1.056 104 A CA 1.122 53.156 52.037 -0.005 0.000 0.757 104 A CB -1.066 17.933 19.000 -0.003 0.000 0.979 104 A HN 0.928 nan 8.150 nan 0.000 0.508 105 G N 3.073 111.866 108.800 -0.011 0.000 2.416 105 G HA2 -0.345 3.616 3.960 0.002 0.000 0.301 105 G HA3 -0.345 3.616 3.960 0.002 0.000 0.301 105 G C 0.526 175.416 174.900 -0.017 0.000 0.985 105 G CA 0.982 46.074 45.100 -0.014 0.000 0.934 105 G HN 1.130 nan 8.290 nan 0.000 0.513 106 D N -1.216 119.172 120.400 -0.020 0.000 2.095 106 D HA 0.268 4.910 4.640 0.002 0.000 0.192 106 D C 1.184 177.466 176.300 -0.030 0.000 0.990 106 D CA 2.456 56.441 54.000 -0.025 0.000 0.836 106 D CB -0.468 40.313 40.800 -0.031 0.000 0.979 106 D HN 1.535 nan 8.370 nan 0.000 0.447 129 W N 3.497 124.809 121.300 0.020 0.000 4.427 129 W HA 0.554 5.216 4.660 0.002 0.000 0.241 129 W C -1.040 175.492 176.519 0.022 0.000 1.315 129 W CA -0.997 56.360 57.345 0.021 0.000 1.359 129 W CB -0.242 29.229 29.460 0.018 0.000 1.074 129 W HN 0.939 nan 8.180 nan 0.000 0.548 130 R N 2.943 123.457 120.500 0.024 0.000 2.691 130 R HA 0.835 5.176 4.340 0.002 0.000 0.259 130 R C 0.413 176.728 176.300 0.025 0.000 1.048 130 R CA -0.087 56.028 56.100 0.026 0.000 1.086 130 R CB 2.046 32.364 30.300 0.031 0.000 1.166 130 R HN 0.753 nan 8.270 nan 0.000 0.526 131 S N 0.315 116.030 115.700 0.026 0.000 2.554 131 S HA 0.143 4.615 4.470 0.002 0.000 0.278 131 S C 0.822 175.439 174.600 0.028 0.000 1.242 131 S CA -0.920 57.295 58.200 0.025 0.000 1.051 131 S CB 1.685 64.900 63.200 0.024 0.000 0.986 131 S HN 0.528 nan 8.310 nan 0.000 0.502 132 E N 1.306 121.523 120.200 0.027 0.000 2.187 132 E HA -0.277 4.075 4.350 0.002 0.000 0.199 132 E C 1.713 178.333 176.600 0.034 0.000 1.004 132 E CA 1.493 57.911 56.400 0.031 0.000 0.813 132 E CB -0.012 29.706 29.700 0.029 0.000 0.736 132 E HN 0.868 nan 8.360 nan 0.000 0.468 133 E N 0.830 121.049 120.200 0.032 0.000 2.122 133 E HA -0.187 4.164 4.350 0.002 0.000 0.190 133 E C 2.066 178.688 176.600 0.036 0.000 0.977 133 E CA 0.632 57.052 56.400 0.033 0.000 0.820 133 E CB 0.133 29.850 29.700 0.028 0.000 0.770 133 E HN 0.257 nan 8.360 nan 0.000 0.462 134 E N 0.278 120.500 120.200 0.037 0.000 2.072 134 E HA -0.184 4.167 4.350 0.002 0.000 0.191 134 E C 2.149 178.780 176.600 0.051 0.000 0.985 134 E CA 0.974 57.400 56.400 0.042 0.000 0.801 134 E CB -0.028 29.695 29.700 0.039 0.000 0.750 134 E HN 0.286 nan 8.360 nan 0.000 0.452 135 M N 0.572 120.201 119.600 0.049 0.000 2.117 135 M HA -0.133 4.349 4.480 0.002 0.000 0.262 135 M C 2.498 178.836 176.300 0.062 0.000 1.065 135 M CA 1.523 56.857 55.300 0.055 0.000 1.114 135 M CB -0.259 32.370 32.600 0.047 0.000 1.361 135 M HN 0.223 nan 8.290 nan 0.000 0.408 136 A N 0.323 123.176 122.820 0.055 0.000 2.084 136 A HA -0.098 4.223 4.320 0.002 0.000 0.221 136 A C 2.289 179.907 177.584 0.055 0.000 1.161 136 A CA 1.993 54.064 52.037 0.057 0.000 0.653 136 A CB -0.760 18.268 19.000 0.047 0.000 0.802 136 A HN 0.545 nan 8.150 nan 0.000 0.457 137 A N -0.710 122.141 122.820 0.053 0.000 1.935 137 A HA 0.007 4.328 4.320 0.002 0.000 0.214 137 A C 1.963 179.580 177.584 0.056 0.000 1.178 137 A CA 1.344 53.411 52.037 0.049 0.000 0.640 137 A CB -0.369 18.660 19.000 0.048 0.000 0.825 137 A HN 0.613 nan 8.150 nan 0.000 0.447 138 E N 0.178 120.423 120.200 0.076 0.000 2.150 138 E HA -0.092 4.260 4.350 0.002 0.000 0.193 138 E C 2.032 178.650 176.600 0.031 0.000 0.985 138 E CA 0.951 57.410 56.400 0.097 0.000 0.814 138 E CB -0.217 29.570 29.700 0.144 0.000 0.752 138 E HN 0.521 nan 8.360 nan 0.000 0.466 139 A N 1.235 124.086 122.820 0.052 0.000 1.877 139 A HA -0.112 4.209 4.320 0.002 0.000 0.216 139 A C 2.417 180.043 177.584 0.070 0.000 1.186 139 A CA 1.849 53.935 52.037 0.081 0.000 0.620 139 A CB -0.861 18.219 19.000 0.133 0.000 0.822 139 A HN 0.412 nan 8.150 nan 0.000 0.443 140 A N -0.398 122.453 122.820 0.053 0.000 1.969 140 A HA 0.236 4.557 4.320 0.002 0.000 0.218 140 A C 2.453 180.036 177.584 -0.001 0.000 1.169 140 A CA 1.864 53.925 52.037 0.041 0.000 0.635 140 A CB -0.878 18.141 19.000 0.031 0.000 0.810 140 A HN 0.988 nan 8.150 nan 0.000 0.445 141 A N 0.049 122.846 122.820 -0.039 0.000 1.858 141 A HA -0.050 4.271 4.320 0.002 0.000 0.216 141 A C 2.142 179.622 177.584 -0.172 0.000 1.190 141 A CA 1.497 53.456 52.037 -0.130 0.000 0.617 141 A CB -0.642 18.276 19.000 -0.137 0.000 0.827 141 A HN 0.459 nan 8.150 nan 0.000 0.443 142 L N -0.980 120.136 121.223 -0.179 0.000 2.083 142 L HA -0.182 4.160 4.340 0.002 0.000 0.209 142 L C 2.819 179.793 176.870 0.173 0.000 1.083 142 L CA 1.244 55.980 54.840 -0.174 0.000 0.752 142 L CB -0.569 41.131 42.059 -0.598 0.000 0.899 142 L HN 0.385 nan 8.230 nan 0.000 0.433 143 R N -0.301 120.339 120.500 0.234 0.000 2.105 143 R HA -0.148 4.194 4.340 0.002 0.000 0.239 143 R C 2.219 178.683 176.300 0.274 0.000 1.135 143 R CA 1.296 57.624 56.100 0.380 0.000 0.967 143 R CB -0.718 29.718 30.300 0.226 0.000 0.861 143 R HN 0.216 nan 8.270 nan 0.000 0.442 144 V N 0.428 120.388 119.914 0.077 0.000 2.380 144 V HA -0.280 3.841 4.120 0.002 0.000 0.251 144 V C 1.721 177.726 176.094 -0.148 0.000 1.063 144 V CA 1.791 64.047 62.300 -0.072 0.000 1.055 144 V CB -0.641 31.055 31.823 -0.211 0.000 0.657 144 V HN 0.290 nan 8.190 nan 0.000 0.455 145 Y N -1.756 118.368 120.300 -0.293 0.000 2.571 145 Y HA 0.043 4.595 4.550 0.003 0.000 0.294 145 Y C 1.177 176.790 175.900 -0.478 0.000 1.141 145 Y CA 0.298 58.135 58.100 -0.439 0.000 1.308 145 Y CB -0.360 37.719 38.460 -0.635 0.000 1.002 145 Y HN 0.230 nan 8.280 nan 0.000 0.551 146 F N 0.961 121.000 119.950 0.149 0.000 2.640 146 F HA 0.440 4.968 4.527 0.002 0.000 0.331 146 F C 0.982 176.821 175.800 0.066 0.000 1.200 146 F CA -0.293 57.773 58.000 0.111 0.000 1.278 146 F CB -1.145 37.933 39.000 0.130 0.000 1.571 146 F HN 0.128 nan 8.300 nan 0.000 0.576 147 Q N 0.000 119.881 119.800 0.135 0.000 2.315 147 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 147 Q CA 0.000 55.854 55.803 0.084 0.000 1.022 147 Q CB 0.000 nan 28.738 nan 0.000 1.108 147 Q HN 0.000 nan 8.270 nan 0.000 0.481