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 1ayp_1_C DATA FIRST_RESID 1 DATA SEQUENCE NLVNFHRMIK LTTGKEAALS YGFYGcHcGV GGRGSPKDAT DRccVTHDcc DATA SEQUENCE YKRLEKRGcG TKFLSYKFSN SGSRITcAKQ DScRSQLcEc DKAAATcFAR DATA SEQUENCE NKTTYNKKYQ YYSNKHcRGS TPRc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.559 175.510 0.082 0.000 1.280 1 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 1 N CB 0.000 38.453 38.487 -0.056 0.000 1.341 2 L N 1.340 122.606 121.223 0.072 0.000 2.291 2 L HA 0.026 4.366 4.340 0.000 0.000 0.214 2 L C 1.863 178.850 176.870 0.195 0.000 1.120 2 L CA 0.717 55.666 54.840 0.182 0.000 0.799 2 L CB -0.208 41.888 42.059 0.062 0.000 0.925 2 L HN 0.400 nan 8.230 nan 0.000 0.446 3 V N 0.096 120.090 119.914 0.134 0.000 2.273 3 V HA -0.203 3.917 4.120 0.000 0.000 0.242 3 V C 2.179 178.400 176.094 0.212 0.000 1.035 3 V CA 1.621 64.018 62.300 0.161 0.000 1.013 3 V CB -0.606 31.276 31.823 0.098 0.000 0.652 3 V HN 0.446 nan 8.190 nan 0.000 0.452 4 N N 0.470 119.257 118.700 0.145 0.000 2.073 4 N HA -0.269 4.471 4.740 0.000 0.000 0.199 4 N C 1.689 177.340 175.510 0.235 0.000 1.023 4 N CA 2.071 55.229 53.050 0.179 0.000 0.880 4 N CB -0.844 37.485 38.487 -0.263 0.000 1.052 4 N HN 0.447 nan 8.380 nan 0.000 0.449 5 F N 1.941 121.937 119.950 0.075 0.000 2.095 5 F HA -0.175 4.352 4.527 0.000 0.000 0.298 5 F C 2.583 178.419 175.800 0.060 0.000 1.104 5 F CA 1.548 59.589 58.000 0.068 0.000 1.232 5 F CB -1.029 38.040 39.000 0.115 0.000 0.987 5 F HN 0.285 nan 8.300 nan 0.000 0.475 6 H N 0.692 119.774 119.070 0.019 0.000 2.353 6 H HA -0.118 4.438 4.556 0.000 0.000 0.300 6 H C 2.428 177.754 175.328 -0.003 0.000 1.090 6 H CA 1.847 57.846 56.048 -0.082 0.000 1.327 6 H CB -0.061 29.691 29.762 -0.017 0.000 1.383 6 H HN 0.244 nan 8.280 nan 0.000 0.508 7 R N -0.174 120.327 120.500 0.003 0.000 2.080 7 R HA -0.134 4.206 4.340 0.000 0.000 0.236 7 R C 2.857 179.179 176.300 0.037 0.000 1.137 7 R CA 1.746 57.875 56.100 0.049 0.000 0.943 7 R CB -0.182 30.305 30.300 0.311 0.000 0.846 7 R HN 0.367 nan 8.270 nan 0.000 0.431 8 M N 0.328 119.947 119.600 0.032 0.000 2.073 8 M HA -0.230 4.250 4.480 0.000 0.000 0.258 8 M C 2.364 178.618 176.300 -0.078 0.000 1.070 8 M CA 1.856 57.103 55.300 -0.088 0.000 1.103 8 M CB -0.489 32.000 32.600 -0.185 0.000 1.321 8 M HN 0.176 nan 8.290 nan 0.000 0.405 9 I N -0.484 119.996 120.570 -0.151 0.000 2.361 9 I HA -0.279 3.891 4.170 0.000 0.000 0.251 9 I C 2.512 178.573 176.117 -0.094 0.000 1.133 9 I CA 1.157 62.367 61.300 -0.150 0.000 1.413 9 I CB -0.467 37.389 38.000 -0.240 0.000 1.073 9 I HN 0.337 nan 8.210 nan 0.000 0.424 10 K N 1.356 121.670 120.400 -0.144 0.000 2.076 10 K HA -0.055 4.265 4.320 0.000 0.000 0.204 10 K C 2.127 178.701 176.600 -0.044 0.000 1.051 10 K CA 0.876 57.098 56.287 -0.108 0.000 0.949 10 K CB 0.040 32.432 32.500 -0.181 0.000 0.726 10 K HN 0.242 nan 8.250 nan 0.000 0.443 11 L N 0.741 121.955 121.223 -0.014 0.000 2.261 11 L HA -0.161 4.179 4.340 0.000 0.000 0.216 11 L C 2.254 179.132 176.870 0.014 0.000 1.114 11 L CA 1.560 56.412 54.840 0.022 0.000 0.777 11 L CB -0.613 41.492 42.059 0.077 0.000 0.910 11 L HN 0.398 nan 8.230 nan 0.000 0.440 12 T N -6.135 108.420 114.554 0.002 0.000 3.046 12 T HA -0.034 4.316 4.350 0.000 0.000 0.242 12 T C 1.749 176.454 174.700 0.010 0.000 1.018 12 T CA 0.761 62.864 62.100 0.005 0.000 1.131 12 T CB -0.254 68.613 68.868 -0.002 0.000 0.904 12 T HN 0.318 nan 8.240 nan 0.000 0.459 13 T N -1.916 112.647 114.554 0.015 0.000 3.037 13 T HA 0.469 4.819 4.350 0.000 0.000 0.252 13 T C 2.085 176.773 174.700 -0.019 0.000 1.073 13 T CA 0.890 63.003 62.100 0.021 0.000 1.091 13 T CB -0.306 68.616 68.868 0.090 0.000 0.935 13 T HN 0.931 nan 8.240 nan 0.000 0.488 14 G N 1.759 110.543 108.800 -0.028 0.000 2.212 14 G HA2 -0.269 3.691 3.960 0.000 0.000 0.266 14 G HA3 -0.269 3.691 3.960 0.000 0.000 0.266 14 G C 0.072 174.930 174.900 -0.070 0.000 0.978 14 G CA 0.455 45.527 45.100 -0.047 0.000 0.632 14 G HN 0.695 nan 8.290 nan 0.000 0.537 15 K N 0.813 121.165 120.400 -0.081 0.000 2.098 15 K HA 0.493 4.813 4.320 0.000 0.000 0.257 15 K C -0.086 176.461 176.600 -0.090 0.000 0.999 15 K CA -0.336 55.871 56.287 -0.133 0.000 0.924 15 K CB 0.650 32.999 32.500 -0.252 0.000 1.028 15 K HN 0.420 nan 8.250 nan 0.000 0.466 16 E N 0.939 121.094 120.200 -0.075 0.000 1.996 16 E HA 0.191 4.542 4.350 0.000 0.000 0.280 16 E C 0.373 176.993 176.600 0.033 0.000 1.092 16 E CA -0.330 56.079 56.400 0.015 0.000 0.862 16 E CB 1.202 30.939 29.700 0.060 0.000 1.066 16 E HN 0.611 nan 8.360 nan 0.000 0.396 17 A N 4.076 126.941 122.820 0.074 0.000 1.927 17 A HA -0.304 4.016 4.320 0.000 0.000 0.220 17 A C 2.234 179.889 177.584 0.119 0.000 1.185 17 A CA 2.229 54.347 52.037 0.134 0.000 0.639 17 A CB -0.781 18.264 19.000 0.075 0.000 0.820 17 A HN 0.731 nan 8.150 nan 0.000 0.451 18 A N -1.833 121.066 122.820 0.132 0.000 1.968 18 A HA 0.170 4.490 4.320 0.000 0.000 0.217 18 A C 1.995 179.573 177.584 -0.010 0.000 1.169 18 A CA 1.636 53.681 52.037 0.014 0.000 0.638 18 A CB -0.261 18.723 19.000 -0.026 0.000 0.812 18 A HN 0.415 nan 8.150 nan 0.000 0.446 19 L N -1.250 120.012 121.223 0.064 0.000 2.262 19 L HA 0.135 4.475 4.340 0.000 0.000 0.197 19 L C 2.623 179.534 176.870 0.068 0.000 1.073 19 L CA 1.819 56.762 54.840 0.172 0.000 0.800 19 L CB -1.054 41.124 42.059 0.198 0.000 0.987 19 L HN 0.274 nan 8.230 nan 0.000 0.470 20 S N -0.744 114.911 115.700 -0.074 0.000 2.365 20 S HA -0.208 4.262 4.470 0.000 0.000 0.225 20 S C 1.601 175.967 174.600 -0.390 0.000 1.039 20 S CA 1.833 59.862 58.200 -0.285 0.000 1.033 20 S CB -0.334 62.547 63.200 -0.531 0.000 0.887 20 S HN 0.431 nan 8.310 nan 0.000 0.447 21 Y N 0.305 120.566 120.300 -0.065 0.000 2.445 21 Y HA 0.355 4.905 4.550 0.000 0.000 0.247 21 Y C 2.272 178.127 175.900 -0.075 0.000 1.129 21 Y CA -0.332 57.708 58.100 -0.101 0.000 1.251 21 Y CB -0.619 37.663 38.460 -0.295 0.000 1.176 21 Y HN 0.272 nan 8.280 nan 0.000 0.522 22 G N -0.114 108.636 108.800 -0.085 0.000 2.499 22 G HA2 -0.245 3.716 3.960 0.000 0.000 0.221 22 G HA3 -0.245 3.716 3.960 0.000 0.000 0.221 22 G C 0.751 175.207 174.900 -0.740 0.000 1.109 22 G CA 1.170 46.004 45.100 -0.444 0.000 0.749 22 G HN 0.393 nan 8.290 nan 0.000 0.568 23 F N -2.282 117.780 119.950 0.186 0.000 2.817 23 F HA 0.357 4.884 4.527 0.000 0.000 0.319 23 F C 0.112 176.008 175.800 0.160 0.000 1.136 23 F CA -1.868 56.237 58.000 0.175 0.000 1.177 23 F CB -0.168 38.955 39.000 0.205 0.000 1.088 23 F HN -0.016 nan 8.300 nan 0.000 0.520 24 Y N 2.174 122.568 120.300 0.157 0.000 2.632 24 Y HA 0.357 4.907 4.550 0.000 0.000 0.329 24 Y C 1.358 177.330 175.900 0.121 0.000 1.174 24 Y CA 1.146 59.304 58.100 0.096 0.000 1.469 24 Y CB -0.013 38.475 38.460 0.047 0.000 1.242 24 Y HN 0.426 nan 8.280 nan 0.000 0.540 25 G N 3.368 111.885 108.800 -0.471 0.000 2.629 25 G HA2 -0.383 3.577 3.960 0.000 0.000 0.313 25 G HA3 -0.383 3.577 3.960 0.000 0.000 0.313 25 G C 0.885 175.818 174.900 0.055 0.000 1.217 25 G CA 0.413 45.297 45.100 -0.359 0.000 0.994 25 G HN 0.830 nan 8.290 nan 0.000 0.549 26 c N -0.495 118.140 118.600 0.059 0.000 3.228 26 c HA 0.501 5.071 4.570 0.000 0.000 0.290 26 c C 1.569 175.567 174.090 -0.153 0.000 1.301 26 c CA 0.835 57.187 56.329 0.038 0.000 1.703 26 c CB -0.768 41.760 42.510 0.030 0.000 2.141 26 c HN 0.637 nan 8.230 nan 0.000 0.656 27 H N -2.488 116.649 119.070 0.112 0.000 3.583 27 H HA 0.158 4.714 4.556 0.000 0.000 0.251 27 H C 0.408 175.827 175.328 0.151 0.000 1.060 27 H CA 0.090 56.208 56.048 0.117 0.000 1.159 27 H CB 0.279 30.099 29.762 0.096 0.000 1.496 27 H HN 0.266 nan 8.280 nan 0.000 0.540 28 c N 2.737 121.521 118.600 0.308 0.000 2.566 28 c HA 0.541 5.111 4.570 0.000 0.000 0.393 28 c C 1.352 175.574 174.090 0.219 0.000 1.309 28 c CA 0.691 57.205 56.329 0.308 0.000 1.801 28 c CB -0.381 42.375 42.510 0.410 0.000 2.493 28 c HN 0.845 nan 8.230 nan 0.000 0.575 29 G N 2.837 111.735 108.800 0.163 0.000 2.343 29 G HA2 0.124 4.085 3.960 0.000 0.000 0.562 29 G HA3 0.124 4.085 3.960 0.000 0.000 0.562 29 G C -0.820 174.144 174.900 0.107 0.000 1.269 29 G CA -0.587 44.566 45.100 0.089 0.000 1.011 29 G HN 0.636 nan 8.290 nan 0.000 0.498 30 V N 1.706 121.680 119.914 0.101 0.000 3.237 30 V HA 0.472 4.592 4.120 0.000 0.000 0.305 30 V C 2.127 178.278 176.094 0.095 0.000 1.096 30 V CA 2.009 64.372 62.300 0.105 0.000 1.130 30 V CB 0.616 32.507 31.823 0.113 0.000 1.048 30 V HN 2.798 nan 8.190 nan 0.000 0.484 31 G N 2.460 111.312 108.800 0.086 0.000 2.578 31 G HA2 0.170 4.130 3.960 0.000 0.000 0.313 31 G HA3 0.170 4.130 3.960 0.000 0.000 0.313 31 G C 0.403 175.333 174.900 0.049 0.000 1.324 31 G CA 0.064 45.204 45.100 0.067 0.000 0.955 31 G HN 2.276 nan 8.290 nan 0.000 0.541 32 G N -1.880 106.908 108.800 -0.020 0.000 2.219 32 G HA2 0.621 4.581 3.960 0.000 0.000 0.304 32 G HA3 0.621 4.581 3.960 0.000 0.000 0.304 32 G C -1.071 173.678 174.900 -0.251 0.000 1.712 32 G CA -0.208 44.765 45.100 -0.212 0.000 0.905 32 G HN 0.745 nan 8.290 nan 0.000 0.706 33 R N 0.675 120.994 120.500 -0.302 0.000 2.604 33 R HA 0.925 5.266 4.340 0.000 0.000 0.287 33 R C 0.899 177.121 176.300 -0.130 0.000 0.970 33 R CA 0.666 56.683 56.100 -0.139 0.000 0.946 33 R CB 1.451 31.709 30.300 -0.069 0.000 1.127 33 R HN 2.231 nan 8.270 nan 0.000 0.473 34 G N 0.729 109.548 108.800 0.032 0.000 2.725 34 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 34 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 34 G C -0.901 174.138 174.900 0.231 0.000 1.357 34 G CA -0.400 44.764 45.100 0.106 0.000 0.866 34 G HN 0.784 nan 8.290 nan 0.000 0.548 35 S N 1.532 117.325 115.700 0.155 0.000 2.537 35 S HA 0.663 5.133 4.470 0.000 0.000 0.275 35 S C -2.020 172.661 174.600 0.134 0.000 1.272 35 S CA -0.680 57.593 58.200 0.122 0.000 1.050 35 S CB 1.844 65.077 63.200 0.055 0.000 0.961 35 S HN 0.827 nan 8.310 nan 0.000 0.496 36 P HA 0.065 nan 4.420 nan 0.000 0.264 36 P C 0.428 177.693 177.300 -0.060 0.000 1.193 36 P CA -0.287 62.838 63.100 0.041 0.000 0.763 36 P CB 0.605 32.268 31.700 -0.062 0.000 0.810 37 K N 1.754 122.038 120.400 -0.194 0.000 2.211 37 K HA -0.126 4.194 4.320 0.000 0.000 0.204 37 K C 0.820 177.226 176.600 -0.324 0.000 1.047 37 K CA 1.627 57.638 56.287 -0.459 0.000 0.935 37 K CB -0.201 31.649 32.500 -1.083 0.000 0.728 37 K HN 0.749 nan 8.250 nan 0.000 0.452 38 D N -4.508 115.805 120.400 -0.144 0.000 3.024 38 D HA 0.109 4.749 4.640 0.000 0.000 0.354 38 D C 0.383 176.701 176.300 0.031 0.000 1.431 38 D CA 0.066 54.052 54.000 -0.023 0.000 0.842 38 D CB -0.207 40.624 40.800 0.052 0.000 1.437 38 D HN -0.184 nan 8.370 nan 0.000 0.507 39 A N -0.454 122.401 122.820 0.058 0.000 1.897 39 A HA 0.035 4.356 4.320 0.000 0.000 0.215 39 A C 1.872 179.510 177.584 0.090 0.000 1.181 39 A CA 2.534 54.606 52.037 0.058 0.000 0.620 39 A CB -1.283 17.750 19.000 0.055 0.000 0.821 39 A HN 0.618 nan 8.150 nan 0.000 0.443 40 T N -0.112 114.505 114.554 0.105 0.000 2.788 40 T HA -0.141 4.209 4.350 0.000 0.000 0.268 40 T C 1.607 176.422 174.700 0.191 0.000 1.044 40 T CA 1.484 63.642 62.100 0.096 0.000 1.139 40 T CB -0.385 68.397 68.868 -0.142 0.000 0.867 40 T HN 0.490 nan 8.240 nan 0.000 0.454 41 D N 1.054 121.605 120.400 0.251 0.000 2.218 41 D HA -0.052 4.588 4.640 0.000 0.000 0.204 41 D C 2.287 178.666 176.300 0.131 0.000 0.976 41 D CA 0.778 54.937 54.000 0.264 0.000 0.853 41 D CB -0.081 40.822 40.800 0.171 0.000 0.939 41 D HN 0.304 nan 8.370 nan 0.000 0.481 42 R N -0.651 119.884 120.500 0.059 0.000 2.115 42 R HA -0.036 4.304 4.340 0.000 0.000 0.230 42 R C 2.517 178.816 176.300 -0.001 0.000 1.111 42 R CA 1.109 57.200 56.100 -0.015 0.000 0.976 42 R CB -0.460 29.830 30.300 -0.017 0.000 0.870 42 R HN 0.275 nan 8.270 nan 0.000 0.445 43 c N -0.330 118.301 118.600 0.052 0.000 2.410 43 c HA -0.120 4.450 4.570 0.000 0.000 0.281 43 c C 2.667 176.717 174.090 -0.066 0.000 1.318 43 c CA 0.149 56.455 56.329 -0.039 0.000 1.776 43 c CB -0.929 41.527 42.510 -0.090 0.000 1.942 43 c HN 0.616 nan 8.230 nan 0.000 0.508 44 c N 0.049 118.698 118.600 0.083 0.000 2.485 44 c HA -0.005 4.566 4.570 0.000 0.000 0.278 44 c C 2.835 176.965 174.090 0.067 0.000 1.356 44 c CA 1.062 57.467 56.329 0.126 0.000 1.747 44 c CB -1.329 41.350 42.510 0.282 0.000 2.001 44 c HN 0.614 nan 8.230 nan 0.000 0.501 45 V N 0.965 120.847 119.914 -0.052 0.000 2.358 45 V HA -0.178 3.942 4.120 0.000 0.000 0.246 45 V C 2.134 178.191 176.094 -0.062 0.000 1.047 45 V CA 2.905 65.118 62.300 -0.145 0.000 1.035 45 V CB -1.343 30.257 31.823 -0.372 0.000 0.658 45 V HN 0.517 nan 8.190 nan 0.000 0.452 46 T N -0.196 114.321 114.554 -0.061 0.000 2.720 46 T HA -0.234 4.116 4.350 0.000 0.000 0.268 46 T C 1.827 176.507 174.700 -0.033 0.000 1.037 46 T CA 2.186 64.256 62.100 -0.049 0.000 1.144 46 T CB -0.673 68.159 68.868 -0.060 0.000 0.864 46 T HN 0.807 nan 8.240 nan 0.000 0.444 47 H N 0.994 119.963 119.070 -0.169 0.000 2.353 47 H HA -0.108 4.448 4.556 0.000 0.000 0.300 47 H C 1.741 176.934 175.328 -0.225 0.000 1.090 47 H CA 1.486 57.380 56.048 -0.256 0.000 1.327 47 H CB -0.041 29.508 29.762 -0.356 0.000 1.383 47 H HN 0.224 nan 8.280 nan 0.000 0.508 48 D N 0.046 120.376 120.400 -0.116 0.000 2.158 48 D HA -0.150 4.490 4.640 0.000 0.000 0.197 48 D C 2.415 178.697 176.300 -0.029 0.000 0.995 48 D CA 1.056 55.008 54.000 -0.080 0.000 0.846 48 D CB -0.597 40.228 40.800 0.041 0.000 0.941 48 D HN 0.370 nan 8.370 nan 0.000 0.456 49 c N -0.200 118.382 118.600 -0.029 0.000 2.466 49 c HA -0.062 4.508 4.570 0.000 0.000 0.278 49 c C 3.004 177.083 174.090 -0.018 0.000 1.288 49 c CA 0.050 56.370 56.329 -0.015 0.000 1.722 49 c CB -0.886 41.611 42.510 -0.021 0.000 2.017 49 c HN 0.517 nan 8.230 nan 0.000 0.488 50 c N -0.320 118.257 118.600 -0.038 0.000 2.432 50 c HA -0.096 4.474 4.570 0.000 0.000 0.280 50 c C 2.526 176.640 174.090 0.040 0.000 1.353 50 c CA 0.928 57.245 56.329 -0.020 0.000 1.766 50 c CB -1.495 40.991 42.510 -0.040 0.000 1.924 50 c HN 0.631 nan 8.230 nan 0.000 0.509 51 Y N 1.426 121.577 120.300 -0.248 0.000 2.130 51 Y HA -0.019 4.531 4.550 0.000 0.000 0.287 51 Y C 2.564 178.392 175.900 -0.120 0.000 1.124 51 Y CA 1.777 59.746 58.100 -0.219 0.000 1.118 51 Y CB -0.994 37.304 38.460 -0.270 0.000 0.994 51 Y HN 0.320 nan 8.280 nan 0.000 0.497 52 K N 0.560 121.005 120.400 0.075 0.000 2.052 52 K HA -0.299 4.021 4.320 0.000 0.000 0.215 52 K C 2.188 178.786 176.600 -0.003 0.000 1.053 52 K CA 2.143 58.448 56.287 0.030 0.000 0.934 52 K CB -0.220 32.299 32.500 0.032 0.000 0.717 52 K HN 0.249 nan 8.250 nan 0.000 0.450 53 R N -0.022 120.471 120.500 -0.012 0.000 2.103 53 R HA -0.175 4.165 4.340 0.000 0.000 0.242 53 R C 2.412 178.682 176.300 -0.049 0.000 1.142 53 R CA 1.588 57.671 56.100 -0.028 0.000 0.960 53 R CB -0.357 29.925 30.300 -0.031 0.000 0.858 53 R HN 0.169 nan 8.270 nan 0.000 0.439 54 L N 1.038 122.212 121.223 -0.081 0.000 2.056 54 L HA -0.128 4.213 4.340 0.000 0.000 0.207 54 L C 1.994 178.804 176.870 -0.101 0.000 1.078 54 L CA 1.693 56.462 54.840 -0.118 0.000 0.749 54 L CB -0.514 41.418 42.059 -0.212 0.000 0.901 54 L HN 0.146 nan 8.230 nan 0.000 0.433 55 E N -0.607 119.538 120.200 -0.092 0.000 2.017 55 E HA -0.265 4.085 4.350 0.000 0.000 0.193 55 E C 2.119 178.700 176.600 -0.032 0.000 0.997 55 E CA 1.462 57.830 56.400 -0.054 0.000 0.804 55 E CB -0.120 29.563 29.700 -0.029 0.000 0.757 55 E HN 0.356 nan 8.360 nan 0.000 0.448 56 K N -0.035 120.351 120.400 -0.023 0.000 2.071 56 K HA -0.287 4.033 4.320 0.000 0.000 0.217 56 K C 2.441 179.030 176.600 -0.018 0.000 1.054 56 K CA 2.387 58.665 56.287 -0.015 0.000 0.937 56 K CB -0.406 32.086 32.500 -0.013 0.000 0.719 56 K HN 0.096 nan 8.250 nan 0.000 0.454 57 R N 0.428 120.912 120.500 -0.027 0.000 2.280 57 R HA 0.035 4.375 4.340 0.000 0.000 0.207 57 R C 1.776 178.062 176.300 -0.024 0.000 1.043 57 R CA 1.631 57.716 56.100 -0.026 0.000 1.006 57 R CB -0.894 29.387 30.300 -0.032 0.000 0.885 57 R HN 0.577 nan 8.270 nan 0.000 0.467 58 G N -2.593 106.192 108.800 -0.026 0.000 2.231 58 G HA2 -0.170 3.790 3.960 0.000 0.000 0.206 58 G HA3 -0.170 3.790 3.960 0.000 0.000 0.206 58 G C 0.432 175.316 174.900 -0.026 0.000 0.996 58 G CA -0.127 44.961 45.100 -0.020 0.000 0.645 58 G HN 0.637 nan 8.290 nan 0.000 0.498 59 c N 2.196 120.770 118.600 -0.043 0.000 2.644 59 c HA 0.589 5.159 4.570 0.000 0.000 0.417 59 c C 1.661 175.711 174.090 -0.068 0.000 1.304 59 c CA 0.353 56.648 56.329 -0.057 0.000 2.035 59 c CB 0.206 42.666 42.510 -0.084 0.000 2.673 59 c HN 0.816 nan 8.230 nan 0.000 0.602 60 G N 2.493 111.264 108.800 -0.049 0.000 2.483 60 G HA2 0.469 4.429 3.960 0.000 0.000 0.248 60 G HA3 0.469 4.429 3.960 0.000 0.000 0.248 60 G C 0.600 175.422 174.900 -0.130 0.000 1.248 60 G CA 0.519 45.597 45.100 -0.036 0.000 0.838 60 G HN 0.889 nan 8.290 nan 0.000 0.566 61 T N -0.713 113.728 114.554 -0.188 0.000 3.257 61 T HA 0.193 4.543 4.350 0.000 0.000 0.176 61 T C 1.849 176.372 174.700 -0.295 0.000 0.892 61 T CA 0.038 61.864 62.100 -0.456 0.000 1.147 61 T CB -0.098 68.311 68.868 -0.764 0.000 1.840 61 T HN 0.313 nan 8.240 nan 0.000 0.375 62 K N 0.620 120.877 120.400 -0.238 0.000 2.173 62 K HA -0.046 4.274 4.320 0.000 0.000 0.207 62 K C 1.100 177.286 176.600 -0.689 0.000 1.046 62 K CA 1.697 57.743 56.287 -0.401 0.000 0.929 62 K CB -0.356 31.813 32.500 -0.551 0.000 0.720 62 K HN 0.385 nan 8.250 nan 0.000 0.453 63 F N -0.292 119.679 119.950 0.036 0.000 2.654 63 F HA 0.205 4.732 4.527 0.000 0.000 0.303 63 F C 0.066 175.876 175.800 0.017 0.000 1.099 63 F CA -0.627 57.393 58.000 0.033 0.000 1.270 63 F CB 0.402 39.418 39.000 0.026 0.000 1.024 63 F HN -0.135 nan 8.300 nan 0.000 0.548 64 L N 0.402 121.669 121.223 0.073 0.000 2.272 64 L HA 0.504 4.845 4.340 0.000 0.000 0.289 64 L C 0.259 177.163 176.870 0.058 0.000 1.032 64 L CA -0.152 54.731 54.840 0.071 0.000 0.810 64 L CB 1.021 43.109 42.059 0.049 0.000 1.205 64 L HN -0.150 nan 8.230 nan 0.000 0.422 65 S N 4.657 120.377 115.700 0.034 0.000 2.531 65 S HA 0.425 4.895 4.470 0.000 0.000 0.279 65 S C -0.778 173.826 174.600 0.006 0.000 1.305 65 S CA -0.130 58.043 58.200 -0.045 0.000 1.058 65 S CB 0.097 63.289 63.200 -0.012 0.000 0.899 65 S HN 0.533 nan 8.310 nan 0.000 0.493 66 Y N 0.261 120.620 120.300 0.097 0.000 2.634 66 Y HA 0.737 5.287 4.550 0.000 0.000 0.340 66 Y C -0.418 175.568 175.900 0.144 0.000 1.058 66 Y CA -1.580 56.577 58.100 0.095 0.000 1.081 66 Y CB 0.885 39.394 38.460 0.082 0.000 1.295 66 Y HN 0.434 nan 8.280 nan 0.000 0.487 67 K N 1.339 121.965 120.400 0.378 0.000 2.156 67 K HA 0.664 4.984 4.320 0.000 0.000 0.250 67 K C -1.851 175.026 176.600 0.462 0.000 0.955 67 K CA -0.668 55.776 56.287 0.262 0.000 0.855 67 K CB 1.532 34.097 32.500 0.109 0.000 1.101 67 K HN 0.825 nan 8.250 nan 0.000 0.434 68 F N -1.174 118.893 119.950 0.196 0.000 2.668 68 F HA 0.531 5.058 4.527 0.000 0.000 0.309 68 F C -1.481 174.377 175.800 0.097 0.000 1.117 68 F CA -0.790 57.310 58.000 0.166 0.000 0.951 68 F CB 1.418 40.575 39.000 0.262 0.000 1.323 68 F HN 0.287 nan 8.300 nan 0.000 0.451 69 S N 1.890 117.661 115.700 0.118 0.000 2.621 69 S HA 0.579 5.049 4.470 0.000 0.000 0.302 69 S C -1.466 173.221 174.600 0.144 0.000 1.093 69 S CA -0.902 57.302 58.200 0.008 0.000 1.017 69 S CB 1.594 64.815 63.200 0.035 0.000 1.077 69 S HN 0.878 nan 8.310 nan 0.000 0.517 70 N N 0.510 119.253 118.700 0.073 0.000 2.503 70 N HA 0.185 4.925 4.740 0.000 0.000 0.287 70 N C -2.002 173.546 175.510 0.062 0.000 1.096 70 N CA -0.378 52.749 53.050 0.130 0.000 0.936 70 N CB 1.564 40.154 38.487 0.173 0.000 1.570 70 N HN 0.541 nan 8.380 nan 0.000 0.504 71 S N 2.040 117.779 115.700 0.064 0.000 2.622 71 S HA 0.598 5.068 4.470 0.000 0.000 0.283 71 S C 1.001 175.623 174.600 0.037 0.000 1.197 71 S CA -0.012 58.211 58.200 0.039 0.000 1.146 71 S CB 0.913 64.133 63.200 0.034 0.000 1.007 71 S HN 1.105 nan 8.310 nan 0.000 0.478 72 G N 3.126 111.945 108.800 0.032 0.000 2.675 72 G HA2 -0.352 3.608 3.960 0.000 0.000 0.312 72 G HA3 -0.352 3.608 3.960 0.000 0.000 0.312 72 G C 0.881 175.801 174.900 0.033 0.000 1.186 72 G CA 0.564 45.680 45.100 0.027 0.000 0.965 72 G HN 0.908 nan 8.290 nan 0.000 0.548 73 S N 1.005 116.722 115.700 0.029 0.000 2.593 73 S HA 0.410 4.880 4.470 0.000 0.000 0.236 73 S C 0.878 175.498 174.600 0.033 0.000 0.991 73 S CA 0.183 58.401 58.200 0.030 0.000 0.963 73 S CB 0.089 63.300 63.200 0.018 0.000 0.865 73 S HN 0.532 nan 8.310 nan 0.000 0.488 74 R N 0.789 121.314 120.500 0.041 0.000 2.459 74 R HA 0.602 4.942 4.340 0.000 0.000 0.281 74 R C -0.760 175.588 176.300 0.079 0.000 1.050 74 R CA 0.009 56.135 56.100 0.044 0.000 1.055 74 R CB 0.910 31.234 30.300 0.039 0.000 1.045 74 R HN 0.206 nan 8.270 nan 0.000 0.495 75 I N 0.183 120.801 120.570 0.080 0.000 2.740 75 I HA 0.374 4.544 4.170 0.000 0.000 0.303 75 I C -0.439 175.755 176.117 0.129 0.000 1.044 75 I CA -0.330 61.061 61.300 0.153 0.000 1.064 75 I CB 2.654 40.704 38.000 0.084 0.000 1.249 75 I HN 0.491 nan 8.210 nan 0.000 0.433 76 T N 3.366 118.031 114.554 0.185 0.000 2.937 76 T HA 0.285 4.635 4.350 0.000 0.000 0.297 76 T C -0.864 173.933 174.700 0.161 0.000 0.991 76 T CA -0.328 61.843 62.100 0.118 0.000 0.990 76 T CB 0.832 69.753 68.868 0.090 0.000 0.991 76 T HN 0.455 nan 8.240 nan 0.000 0.440 77 c N 3.572 122.228 118.600 0.093 0.000 2.514 77 c HA 0.730 5.300 4.570 0.000 0.000 0.392 77 c C 1.492 175.633 174.090 0.085 0.000 1.294 77 c CA -0.504 55.880 56.329 0.092 0.000 1.957 77 c CB -0.769 41.725 42.510 -0.026 0.000 2.541 77 c HN 1.046 nan 8.230 nan 0.000 0.569 78 A N 4.077 126.970 122.820 0.121 0.000 2.310 78 A HA 0.406 4.726 4.320 0.000 0.000 0.260 78 A C 0.061 177.676 177.584 0.053 0.000 1.112 78 A CA -0.303 51.783 52.037 0.082 0.000 0.804 78 A CB 0.285 19.343 19.000 0.097 0.000 1.081 78 A HN 0.872 nan 8.150 nan 0.000 0.499 79 K N 1.462 121.886 120.400 0.039 0.000 2.266 79 K HA 0.296 4.616 4.320 0.000 0.000 0.274 79 K C -0.293 176.324 176.600 0.028 0.000 1.090 79 K CA -0.318 55.983 56.287 0.023 0.000 0.925 79 K CB 0.485 32.995 32.500 0.016 0.000 1.225 79 K HN 0.797 nan 8.250 nan 0.000 0.458 80 Q N 1.457 121.274 119.800 0.029 0.000 3.146 80 Q HA 0.248 4.588 4.340 0.000 0.000 0.318 80 Q C -0.852 175.161 176.000 0.020 0.000 0.992 80 Q CA -1.061 54.763 55.803 0.034 0.000 0.809 80 Q CB 0.611 29.386 28.738 0.062 0.000 1.490 80 Q HN 0.548 nan 8.270 nan 0.000 0.493 81 D N 0.568 120.981 120.400 0.021 0.000 2.390 81 D HA -0.063 4.577 4.640 0.000 0.000 0.236 81 D C 0.750 177.050 176.300 -0.001 0.000 1.189 81 D CA 0.563 54.569 54.000 0.009 0.000 0.887 81 D CB 0.884 41.690 40.800 0.011 0.000 1.198 81 D HN 0.675 nan 8.370 nan 0.000 0.444 82 S N 0.629 116.322 115.700 -0.010 0.000 2.423 82 S HA -0.158 4.312 4.470 0.000 0.000 0.231 82 S C 1.927 176.506 174.600 -0.036 0.000 1.014 82 S CA 0.397 58.583 58.200 -0.024 0.000 0.965 82 S CB -0.666 62.520 63.200 -0.024 0.000 0.785 82 S HN 0.663 nan 8.310 nan 0.000 0.495 83 c N 1.600 120.183 118.600 -0.029 0.000 2.453 83 c HA 0.128 4.698 4.570 0.000 0.000 0.277 83 c C 3.083 177.148 174.090 -0.043 0.000 1.262 83 c CA 0.791 57.095 56.329 -0.041 0.000 1.718 83 c CB -1.096 41.397 42.510 -0.028 0.000 2.031 83 c HN 0.614 nan 8.230 nan 0.000 0.480 84 R N 0.855 121.350 120.500 -0.007 0.000 2.090 84 R HA -0.093 4.247 4.340 0.000 0.000 0.228 84 R C 2.330 178.608 176.300 -0.036 0.000 1.110 84 R CA 1.776 57.893 56.100 0.029 0.000 0.973 84 R CB -0.120 30.232 30.300 0.085 0.000 0.869 84 R HN 0.651 nan 8.270 nan 0.000 0.440 85 S N 0.682 116.353 115.700 -0.048 0.000 2.371 85 S HA -0.106 4.364 4.470 0.000 0.000 0.224 85 S C 1.767 176.286 174.600 -0.135 0.000 1.029 85 S CA 0.584 58.732 58.200 -0.087 0.000 0.978 85 S CB -0.179 62.993 63.200 -0.046 0.000 0.833 85 S HN 0.317 nan 8.310 nan 0.000 0.466 86 Q N 0.488 120.220 119.800 -0.113 0.000 2.291 86 Q HA 0.071 4.411 4.340 0.000 0.000 0.205 86 Q C 2.105 178.000 176.000 -0.174 0.000 0.970 86 Q CA 0.686 56.414 55.803 -0.126 0.000 0.876 86 Q CB -0.426 28.253 28.738 -0.097 0.000 0.935 86 Q HN 0.442 nan 8.270 nan 0.000 0.455 87 L N 0.275 121.376 121.223 -0.202 0.000 2.109 87 L HA -0.112 4.228 4.340 0.000 0.000 0.207 87 L C 2.399 179.002 176.870 -0.446 0.000 1.086 87 L CA 1.423 56.118 54.840 -0.242 0.000 0.760 87 L CB -0.743 41.233 42.059 -0.139 0.000 0.910 87 L HN 0.270 nan 8.230 nan 0.000 0.437 88 c N -0.294 117.849 118.600 -0.762 0.000 2.429 88 c HA -0.127 4.444 4.570 0.000 0.000 0.277 88 c C 2.751 176.532 174.090 -0.515 0.000 1.262 88 c CA 0.897 56.555 56.329 -1.118 0.000 1.733 88 c CB -0.796 41.189 42.510 -0.875 0.000 2.010 88 c HN 0.580 nan 8.230 nan 0.000 0.483 89 E N -0.342 119.670 120.200 -0.312 0.000 2.106 89 E HA -0.168 4.182 4.350 0.000 0.000 0.192 89 E C 2.277 178.777 176.600 -0.167 0.000 0.984 89 E CA 1.247 57.530 56.400 -0.194 0.000 0.806 89 E CB -1.037 28.580 29.700 -0.137 0.000 0.750 89 E HN 0.802 nan 8.360 nan 0.000 0.458 90 c N 1.402 119.907 118.600 -0.158 0.000 2.413 90 c HA -0.183 4.387 4.570 0.000 0.000 0.277 90 c C 2.194 176.255 174.090 -0.048 0.000 1.228 90 c CA 1.253 57.536 56.329 -0.076 0.000 1.731 90 c CB -0.756 41.728 42.510 -0.044 0.000 2.042 90 c HN 0.360 nan 8.230 nan 0.000 0.468 91 D N 0.171 120.485 120.400 -0.143 0.000 2.084 91 D HA -0.144 4.496 4.640 0.000 0.000 0.194 91 D C 2.183 178.353 176.300 -0.216 0.000 0.990 91 D CA 1.313 55.132 54.000 -0.302 0.000 0.826 91 D CB -0.584 40.054 40.800 -0.271 0.000 0.971 91 D HN 0.593 nan 8.370 nan 0.000 0.453 92 K N 0.631 120.914 120.400 -0.196 0.000 2.089 92 K HA -0.203 4.117 4.320 0.000 0.000 0.210 92 K C 1.963 178.471 176.600 -0.154 0.000 1.048 92 K CA 1.574 57.762 56.287 -0.164 0.000 0.926 92 K CB -0.128 32.280 32.500 -0.153 0.000 0.714 92 K HN 0.068 nan 8.250 nan 0.000 0.448 93 A N 0.759 123.485 122.820 -0.157 0.000 1.933 93 A HA -0.114 4.206 4.320 0.000 0.000 0.218 93 A C 2.291 179.722 177.584 -0.255 0.000 1.175 93 A CA 1.918 53.857 52.037 -0.163 0.000 0.628 93 A CB -0.744 18.181 19.000 -0.126 0.000 0.814 93 A HN 0.525 nan 8.150 nan 0.000 0.444 94 A N -0.170 122.429 122.820 -0.368 0.000 1.855 94 A HA 0.227 4.547 4.320 0.000 0.000 0.215 94 A C 2.543 179.682 177.584 -0.742 0.000 1.191 94 A CA 2.006 53.618 52.037 -0.707 0.000 0.613 94 A CB -1.162 17.264 19.000 -0.958 0.000 0.829 94 A HN 1.069 nan 8.150 nan 0.000 0.442 95 A N -1.141 121.457 122.820 -0.371 0.000 1.933 95 A HA -0.096 4.224 4.320 0.000 0.000 0.218 95 A C 2.294 179.795 177.584 -0.137 0.000 1.175 95 A CA 2.355 54.266 52.037 -0.211 0.000 0.628 95 A CB -1.294 17.660 19.000 -0.075 0.000 0.814 95 A HN 0.430 nan 8.150 nan 0.000 0.444 96 T N -1.179 113.293 114.554 -0.137 0.000 2.746 96 T HA -0.195 4.155 4.350 0.000 0.000 0.267 96 T C 1.956 176.609 174.700 -0.078 0.000 1.039 96 T CA 1.498 63.547 62.100 -0.085 0.000 1.142 96 T CB -0.720 68.099 68.868 -0.082 0.000 0.866 96 T HN 0.640 nan 8.240 nan 0.000 0.444 97 c N 0.882 119.393 118.600 -0.148 0.000 2.422 97 c HA -0.043 4.527 4.570 0.000 0.000 0.279 97 c C 2.319 176.431 174.090 0.036 0.000 1.305 97 c CA 0.195 56.464 56.329 -0.099 0.000 1.757 97 c CB -1.835 40.560 42.510 -0.191 0.000 1.962 97 c HN 0.446 nan 8.230 nan 0.000 0.499 98 F N 1.778 121.624 119.950 -0.173 0.000 2.113 98 F HA 0.043 4.570 4.527 0.000 0.000 0.297 98 F C 2.637 178.388 175.800 -0.081 0.000 1.103 98 F CA 1.184 59.057 58.000 -0.212 0.000 1.248 98 F CB -1.571 37.144 39.000 -0.475 0.000 0.999 98 F HN 0.289 nan 8.300 nan 0.000 0.475 99 A N 0.204 123.099 122.820 0.125 0.000 1.908 99 A HA -0.211 4.109 4.320 0.000 0.000 0.218 99 A C 2.360 179.974 177.584 0.050 0.000 1.181 99 A CA 1.641 53.716 52.037 0.064 0.000 0.627 99 A CB -0.695 18.321 19.000 0.027 0.000 0.818 99 A HN 0.330 nan 8.150 nan 0.000 0.445 100 R N -0.526 119.997 120.500 0.039 0.000 2.189 100 R HA 0.014 4.355 4.340 0.000 0.000 0.218 100 R C 0.854 177.181 176.300 0.045 0.000 1.074 100 R CA 1.150 57.267 56.100 0.029 0.000 0.991 100 R CB -0.132 30.177 30.300 0.015 0.000 0.883 100 R HN 0.520 nan 8.270 nan 0.000 0.457 101 N N 0.500 119.244 118.700 0.072 0.000 2.205 101 N HA -0.029 4.711 4.740 0.000 0.000 0.201 101 N C 0.996 176.563 175.510 0.096 0.000 1.128 101 N CA 0.031 53.130 53.050 0.081 0.000 0.867 101 N CB 0.484 39.028 38.487 0.095 0.000 0.996 101 N HN 0.162 nan 8.380 nan 0.000 0.503 102 K N 1.162 121.620 120.400 0.096 0.000 2.304 102 K HA -0.107 4.213 4.320 0.000 0.000 0.204 102 K C 0.779 177.430 176.600 0.085 0.000 1.044 102 K CA 1.144 57.485 56.287 0.091 0.000 0.932 102 K CB 0.070 32.597 32.500 0.046 0.000 0.735 102 K HN -0.055 nan 8.250 nan 0.000 0.468 103 T N -0.426 114.171 114.554 0.071 0.000 3.169 103 T HA 0.020 4.370 4.350 0.000 0.000 0.250 103 T C 0.777 175.522 174.700 0.076 0.000 1.111 103 T CA 0.698 62.835 62.100 0.061 0.000 1.010 103 T CB 0.273 69.165 68.868 0.039 0.000 0.984 103 T HN 0.160 nan 8.240 nan 0.000 0.537 104 T N 0.385 115.000 114.554 0.102 0.000 3.043 104 T HA 0.218 4.568 4.350 0.000 0.000 0.272 104 T C -0.200 174.585 174.700 0.142 0.000 0.990 104 T CA -0.511 61.651 62.100 0.104 0.000 0.897 104 T CB -0.026 68.895 68.868 0.089 0.000 1.111 104 T HN 0.390 nan 8.240 nan 0.000 0.529 105 Y N 3.969 124.283 120.300 0.023 0.000 2.650 105 Y HA 0.323 4.873 4.550 0.000 0.000 0.331 105 Y C 0.224 176.163 175.900 0.065 0.000 1.165 105 Y CA -0.722 57.382 58.100 0.006 0.000 1.473 105 Y CB 0.097 38.490 38.460 -0.112 0.000 1.224 105 Y HN -0.005 nan 8.280 nan 0.000 0.533 106 N N 5.757 124.451 118.700 -0.010 0.000 2.408 106 N HA 0.139 4.879 4.740 0.000 0.000 0.280 106 N C 0.124 175.528 175.510 -0.176 0.000 1.002 106 N CA -0.362 52.649 53.050 -0.064 0.000 0.907 106 N CB 1.276 39.675 38.487 -0.146 0.000 1.161 106 N HN 0.766 nan 8.380 nan 0.000 0.488 107 K N 2.086 122.466 120.400 -0.034 0.000 2.525 107 K HA -0.006 4.314 4.320 0.000 0.000 0.192 107 K C 0.606 177.130 176.600 -0.126 0.000 1.029 107 K CA 0.295 56.591 56.287 0.015 0.000 1.029 107 K CB 0.397 32.955 32.500 0.097 0.000 0.814 107 K HN 0.332 nan 8.250 nan 0.000 0.503 108 K N -0.141 120.066 120.400 -0.322 0.000 2.057 108 K HA -0.107 4.213 4.320 0.000 0.000 0.206 108 K C 1.301 177.745 176.600 -0.261 0.000 1.050 108 K CA 1.378 57.446 56.287 -0.366 0.000 0.935 108 K CB -0.225 31.855 32.500 -0.700 0.000 0.715 108 K HN 0.134 nan 8.250 nan 0.000 0.439 109 Y N 1.385 121.502 120.300 -0.305 0.000 2.578 109 Y HA 0.001 4.551 4.550 0.000 0.000 0.297 109 Y C 1.944 177.521 175.900 -0.537 0.000 1.176 109 Y CA 0.348 58.123 58.100 -0.541 0.000 1.315 109 Y CB -0.828 36.983 38.460 -1.081 0.000 1.031 109 Y HN 0.278 nan 8.280 nan 0.000 0.524 110 Q N -0.812 118.840 119.800 -0.248 0.000 2.291 110 Q HA -0.180 4.160 4.340 0.000 0.000 0.205 110 Q C 0.288 176.059 176.000 -0.383 0.000 0.970 110 Q CA 1.765 57.411 55.803 -0.261 0.000 0.876 110 Q CB -0.358 28.193 28.738 -0.311 0.000 0.935 110 Q HN 0.482 nan 8.270 nan 0.000 0.455 111 Y N -1.584 118.805 120.300 0.149 0.000 2.500 111 Y HA 0.219 4.769 4.550 0.000 0.000 0.246 111 Y C -0.536 175.423 175.900 0.098 0.000 1.146 111 Y CA -1.688 56.468 58.100 0.094 0.000 1.230 111 Y CB -0.074 38.378 38.460 -0.014 0.000 1.214 111 Y HN 0.086 nan 8.280 nan 0.000 0.526 112 Y N 3.378 123.743 120.300 0.107 0.000 2.863 112 Y HA -0.063 4.487 4.550 0.000 0.000 0.359 112 Y C 0.863 176.796 175.900 0.055 0.000 1.312 112 Y CA -0.516 57.647 58.100 0.105 0.000 1.650 112 Y CB 0.111 38.620 38.460 0.082 0.000 1.201 112 Y HN 0.138 nan 8.280 nan 0.000 0.531 113 S N 4.030 119.567 115.700 -0.271 0.000 2.525 113 S HA -0.018 4.452 4.470 0.000 0.000 0.285 113 S C 0.858 175.170 174.600 -0.480 0.000 1.283 113 S CA -0.540 57.441 58.200 -0.364 0.000 1.072 113 S CB 0.626 63.539 63.200 -0.477 0.000 0.867 113 S HN 0.758 nan 8.310 nan 0.000 0.492 114 N N 2.896 121.464 118.700 -0.220 0.000 2.512 114 N HA -0.090 4.650 4.740 0.000 0.000 0.183 114 N C 1.713 177.101 175.510 -0.203 0.000 1.073 114 N CA 0.991 53.956 53.050 -0.140 0.000 0.911 114 N CB -0.312 38.136 38.487 -0.066 0.000 0.964 114 N HN 0.909 nan 8.380 nan 0.000 0.447 115 K N 0.689 120.904 120.400 -0.308 0.000 2.160 115 K HA -0.181 4.139 4.320 0.000 0.000 0.206 115 K C -0.169 176.280 176.600 -0.251 0.000 1.047 115 K CA 1.430 57.554 56.287 -0.272 0.000 0.930 115 K CB -0.467 31.855 32.500 -0.296 0.000 0.720 115 K HN 0.409 nan 8.250 nan 0.000 0.450 116 H N -0.857 118.120 119.070 -0.156 0.000 2.355 116 H HA 0.422 4.978 4.556 0.000 0.000 0.232 116 H C -1.297 174.026 175.328 -0.008 0.000 1.422 116 H CA -1.819 54.173 56.048 -0.092 0.000 1.261 116 H CB -0.408 29.290 29.762 -0.108 0.000 1.595 116 H HN 0.093 nan 8.280 nan 0.000 0.529 117 c N 3.308 121.984 118.600 0.127 0.000 2.301 117 c HA 0.512 5.082 4.570 0.000 0.000 0.313 117 c C 0.032 174.182 174.090 0.099 0.000 1.121 117 c CA -0.785 55.641 56.329 0.162 0.000 1.507 117 c CB -0.582 41.985 42.510 0.095 0.000 1.975 117 c HN 0.630 nan 8.230 nan 0.000 0.425 118 R N 1.631 122.195 120.500 0.106 0.000 2.549 118 R HA 0.830 5.170 4.340 0.000 0.000 0.267 118 R C 0.455 176.795 176.300 0.068 0.000 1.045 118 R CA 0.102 56.246 56.100 0.072 0.000 1.115 118 R CB 1.029 31.368 30.300 0.066 0.000 1.121 118 R HN 1.017 nan 8.270 nan 0.000 0.543 119 G N -0.734 108.098 108.800 0.054 0.000 2.340 119 G HA2 -0.149 3.811 3.960 0.000 0.000 0.527 119 G HA3 -0.149 3.811 3.960 0.000 0.000 0.527 119 G C 0.503 175.435 174.900 0.052 0.000 1.381 119 G CA -0.106 45.026 45.100 0.053 0.000 1.001 119 G HN 0.473 nan 8.290 nan 0.000 0.626 120 S N -0.643 115.085 115.700 0.047 0.000 2.414 120 S HA 0.157 4.627 4.470 0.000 0.000 0.225 120 S C 1.153 175.787 174.600 0.057 0.000 1.041 120 S CA 2.386 60.612 58.200 0.043 0.000 1.114 120 S CB -0.688 62.531 63.200 0.032 0.000 1.064 120 S HN 2.572 nan 8.310 nan 0.000 0.420 121 T N 2.030 116.631 114.554 0.077 0.000 1.803 121 T HA 0.018 4.369 4.350 0.000 0.000 0.628 121 T C -2.123 172.619 174.700 0.070 0.000 0.925 121 T CA 0.034 62.205 62.100 0.119 0.000 3.325 121 T CB -0.981 67.969 68.868 0.136 0.000 1.965 121 T HN 0.315 nan 8.240 nan 0.000 0.470 122 P HA -0.040 nan 4.420 nan 0.000 0.210 122 P C 0.566 177.866 177.300 0.000 0.000 1.185 122 P CA 0.916 64.011 63.100 -0.008 0.000 0.924 122 P CB 0.063 31.727 31.700 -0.059 0.000 0.786 123 R N -2.989 117.508 120.500 -0.006 0.000 1.138 123 R HA -0.151 4.189 4.340 0.000 0.000 0.413 123 R C 0.139 176.435 176.300 -0.007 0.000 1.362 123 R CA 0.266 56.366 56.100 0.000 0.000 1.394 123 R CB -1.714 28.597 30.300 0.019 0.000 3.813 123 R HN 0.314 nan 8.270 nan 0.000 0.482 124 c N 0.000 118.596 118.600 -0.007 0.000 2.653 124 c HA 0.000 4.570 4.570 0.000 0.000 0.325 124 c CA 0.000 56.322 56.329 -0.013 0.000 1.963 124 c CB 0.000 42.506 42.510 -0.007 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568