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 1lsm_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGLLQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA TVNcAKKIVS DATA SEQUENCE SGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.586 176.600 -0.024 0.000 0.988 1 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 1 K CB 0.000 32.378 32.500 -0.203 0.000 1.064 2 V N 4.875 124.765 119.914 -0.040 0.000 2.364 2 V HA 0.420 4.532 4.120 -0.014 0.000 0.272 2 V C -0.293 175.806 176.094 0.009 0.000 1.036 2 V CA -0.436 61.902 62.300 0.064 0.000 0.880 2 V CB 0.233 32.100 31.823 0.073 0.000 0.991 2 V HN 0.544 nan 8.190 nan 0.000 0.460 3 F N 2.427 122.393 119.950 0.026 0.000 2.370 3 F HA 0.643 5.171 4.527 0.001 0.000 0.324 3 F C 1.195 176.906 175.800 -0.147 0.000 1.116 3 F CA 0.227 58.174 58.000 -0.088 0.000 1.123 3 F CB 0.964 39.848 39.000 -0.193 0.000 1.238 3 F HN 0.539 nan 8.300 nan 0.000 0.536 4 G N 0.978 109.799 108.800 0.036 0.000 2.451 4 G HA2 0.284 4.236 3.960 -0.014 0.000 0.303 4 G HA3 0.284 4.236 3.960 -0.014 0.000 0.303 4 G C 0.649 175.377 174.900 -0.286 0.000 1.166 4 G CA -0.592 44.471 45.100 -0.061 0.000 0.884 4 G HN 0.752 nan 8.290 nan 0.000 0.514 5 R N 0.178 120.490 120.500 -0.314 0.000 2.122 5 R HA -0.187 4.145 4.340 -0.014 0.000 0.236 5 R C 2.322 178.506 176.300 -0.194 0.000 1.129 5 R CA 2.548 58.434 56.100 -0.356 0.000 0.925 5 R CB -0.695 29.637 30.300 0.053 0.000 0.850 5 R HN 0.550 nan 8.270 nan 0.000 0.431 6 c N 0.350 118.910 118.600 -0.066 0.000 2.450 6 c HA -0.003 4.559 4.570 -0.014 0.000 0.279 6 c C 2.533 176.606 174.090 -0.027 0.000 1.335 6 c CA 0.624 56.938 56.329 -0.024 0.000 1.749 6 c CB -0.783 41.730 42.510 0.005 0.000 1.963 6 c HN 0.665 nan 8.230 nan 0.000 0.501 7 E N 0.833 121.025 120.200 -0.014 0.000 2.106 7 E HA -0.218 4.124 4.350 -0.014 0.000 0.192 7 E C 2.046 178.681 176.600 0.059 0.000 0.984 7 E CA 0.991 57.430 56.400 0.065 0.000 0.806 7 E CB -0.141 29.633 29.700 0.123 0.000 0.750 7 E HN 0.549 nan 8.360 nan 0.000 0.458 8 L N 0.810 121.973 121.223 -0.100 0.000 2.072 8 L HA 0.030 4.362 4.340 -0.014 0.000 0.205 8 L C 2.319 179.033 176.870 -0.260 0.000 1.079 8 L CA 1.934 56.547 54.840 -0.379 0.000 0.752 8 L CB -0.617 41.056 42.059 -0.643 0.000 0.906 8 L HN 0.155 nan 8.230 nan 0.000 0.436 9 A N -0.116 122.612 122.820 -0.154 0.000 1.892 9 A HA -0.212 4.099 4.320 -0.014 0.000 0.218 9 A C 2.459 180.015 177.584 -0.047 0.000 1.188 9 A CA 2.171 54.170 52.037 -0.063 0.000 0.631 9 A CB -1.274 17.728 19.000 0.003 0.000 0.822 9 A HN 0.592 nan 8.150 nan 0.000 0.447 10 A N -0.458 122.344 122.820 -0.031 0.000 1.898 10 A HA 0.210 4.522 4.320 -0.014 0.000 0.216 10 A C 2.496 180.080 177.584 0.000 0.000 1.181 10 A CA 2.010 54.044 52.037 -0.005 0.000 0.620 10 A CB -0.959 18.049 19.000 0.013 0.000 0.819 10 A HN 1.094 nan 8.150 nan 0.000 0.442 11 A N -0.692 122.118 122.820 -0.017 0.000 1.930 11 A HA -0.057 4.255 4.320 -0.014 0.000 0.217 11 A C 2.236 179.839 177.584 0.031 0.000 1.175 11 A CA 1.668 53.725 52.037 0.034 0.000 0.627 11 A CB -0.495 18.480 19.000 -0.042 0.000 0.815 11 A HN 0.526 nan 8.150 nan 0.000 0.443 12 M N -0.964 118.559 119.600 -0.128 0.000 2.132 12 M HA -0.124 4.348 4.480 -0.014 0.000 0.263 12 M C 2.277 178.516 176.300 -0.102 0.000 1.065 12 M CA 1.799 56.990 55.300 -0.181 0.000 1.122 12 M CB -0.272 32.185 32.600 -0.239 0.000 1.365 12 M HN 0.437 nan 8.290 nan 0.000 0.411 13 K N 0.587 120.954 120.400 -0.054 0.000 2.032 13 K HA -0.230 4.082 4.320 -0.014 0.000 0.209 13 K C 2.111 178.694 176.600 -0.028 0.000 1.048 13 K CA 1.653 57.922 56.287 -0.030 0.000 0.927 13 K CB -0.145 32.352 32.500 -0.005 0.000 0.712 13 K HN 0.161 nan 8.250 nan 0.000 0.441 14 R N -0.244 120.249 120.500 -0.012 0.000 2.127 14 R HA -0.153 4.178 4.340 -0.014 0.000 0.238 14 R C 1.293 177.505 176.300 -0.147 0.000 1.134 14 R CA 1.809 57.870 56.100 -0.066 0.000 0.975 14 R CB -0.174 30.084 30.300 -0.070 0.000 0.865 14 R HN 0.365 nan 8.270 nan 0.000 0.447 15 H N -1.301 117.690 119.070 -0.132 0.000 2.543 15 H HA 0.224 4.770 4.556 -0.015 0.000 0.269 15 H C 0.869 176.077 175.328 -0.201 0.000 1.005 15 H CA 0.814 56.763 56.048 -0.165 0.000 1.146 15 H CB 0.703 30.344 29.762 -0.202 0.000 1.353 15 H HN 0.542 nan 8.280 nan 0.000 0.595 16 G N 0.327 109.077 108.800 -0.084 0.000 2.137 16 G HA2 -0.283 3.668 3.960 -0.014 0.000 0.237 16 G HA3 -0.283 3.668 3.960 -0.014 0.000 0.237 16 G C 0.951 175.768 174.900 -0.139 0.000 1.002 16 G CA 0.415 45.467 45.100 -0.081 0.000 0.702 16 G HN 0.459 nan 8.290 nan 0.000 0.515 17 L N -0.099 120.964 121.223 -0.267 0.000 2.341 17 L HA 0.132 4.464 4.340 -0.014 0.000 0.214 17 L C 1.391 178.169 176.870 -0.154 0.000 1.115 17 L CA 0.415 54.963 54.840 -0.487 0.000 0.820 17 L CB -0.052 41.436 42.059 -0.952 0.000 0.944 17 L HN 0.279 nan 8.230 nan 0.000 0.452 18 D N 1.355 121.749 120.400 -0.010 0.000 2.426 18 D HA -0.113 4.519 4.640 -0.014 0.000 0.261 18 D C 0.582 176.992 176.300 0.184 0.000 1.245 18 D CA 0.606 54.680 54.000 0.123 0.000 0.917 18 D CB 0.062 40.910 40.800 0.080 0.000 1.123 18 D HN 0.086 nan 8.370 nan 0.000 0.508 19 N N 2.357 121.222 118.700 0.274 0.000 2.800 19 N HA -0.307 4.425 4.740 -0.014 0.000 0.250 19 N C -0.744 174.911 175.510 0.241 0.000 1.078 19 N CA 0.340 53.525 53.050 0.225 0.000 0.804 19 N CB -1.709 36.849 38.487 0.119 0.000 1.135 19 N HN 0.570 nan 8.380 nan 0.000 0.565 20 Y N 2.330 122.772 120.300 0.236 0.000 2.569 20 Y HA 0.067 4.609 4.550 -0.012 0.000 0.332 20 Y C 1.287 177.384 175.900 0.328 0.000 1.120 20 Y CA 0.445 58.663 58.100 0.197 0.000 1.416 20 Y CB 0.411 38.910 38.460 0.065 0.000 1.210 20 Y HN 0.040 nan 8.280 nan 0.000 0.528 21 R N 3.966 124.294 120.500 -0.287 0.000 3.875 21 R HA -0.209 4.123 4.340 -0.014 0.000 0.321 21 R C 0.995 177.297 176.300 0.004 0.000 1.196 21 R CA 1.021 57.054 56.100 -0.112 0.000 0.868 21 R CB -2.075 28.277 30.300 0.086 0.000 1.333 21 R HN 1.464 nan 8.270 nan 0.000 0.522 22 G N -1.784 107.001 108.800 -0.025 0.000 2.194 22 G HA2 -0.362 3.590 3.960 -0.014 0.000 0.236 22 G HA3 -0.362 3.590 3.960 -0.014 0.000 0.236 22 G C -0.189 174.558 174.900 -0.254 0.000 0.987 22 G CA 0.280 45.282 45.100 -0.165 0.000 0.635 22 G HN 0.304 nan 8.290 nan 0.000 0.520 23 Y N 2.660 123.024 120.300 0.107 0.000 2.383 23 Y HA 0.529 5.071 4.550 -0.014 0.000 0.344 23 Y C 1.249 177.266 175.900 0.196 0.000 0.986 23 Y CA -0.191 57.946 58.100 0.061 0.000 1.175 23 Y CB 1.213 39.566 38.460 -0.179 0.000 1.152 23 Y HN 0.373 nan 8.280 nan 0.000 0.511 24 S N 2.782 118.626 115.700 0.240 0.000 2.573 24 S HA -0.016 4.446 4.470 -0.014 0.000 0.277 24 S C 1.166 175.965 174.600 0.331 0.000 1.346 24 S CA -0.763 57.583 58.200 0.243 0.000 1.034 24 S CB 0.753 64.055 63.200 0.170 0.000 0.879 24 S HN 0.767 nan 8.310 nan 0.000 0.528 25 L N 3.260 124.670 121.223 0.311 0.000 2.089 25 L HA 0.018 4.350 4.340 -0.014 0.000 0.213 25 L C 2.424 179.470 176.870 0.293 0.000 1.079 25 L CA 2.467 57.501 54.840 0.323 0.000 0.758 25 L CB -1.495 40.676 42.059 0.187 0.000 0.891 25 L HN 1.025 nan 8.230 nan 0.000 0.433 26 G N -1.250 107.705 108.800 0.258 0.000 2.448 26 G HA2 -0.278 3.674 3.960 -0.014 0.000 0.219 26 G HA3 -0.278 3.674 3.960 -0.014 0.000 0.219 26 G C 1.493 176.535 174.900 0.236 0.000 1.127 26 G CA 0.686 45.960 45.100 0.290 0.000 0.766 26 G HN 0.463 nan 8.290 nan 0.000 0.552 27 N N 0.191 119.000 118.700 0.182 0.000 2.142 27 N HA -0.104 4.628 4.740 -0.014 0.000 0.186 27 N C 1.967 177.384 175.510 -0.156 0.000 1.023 27 N CA 1.093 54.201 53.050 0.097 0.000 0.852 27 N CB -0.262 38.215 38.487 -0.015 0.000 0.998 27 N HN 0.585 nan 8.380 nan 0.000 0.424 28 W N 1.147 122.402 121.300 -0.075 0.000 2.381 28 W HA -0.049 4.603 4.660 -0.014 0.000 0.301 28 W C 2.355 178.745 176.519 -0.214 0.000 1.205 28 W CA 0.112 57.319 57.345 -0.230 0.000 1.285 28 W CB -0.725 28.607 29.460 -0.214 0.000 1.133 28 W HN -0.192 nan 8.180 nan 0.000 0.521 29 V N -0.400 119.569 119.914 0.091 0.000 2.358 29 V HA -0.320 3.792 4.120 -0.014 0.000 0.246 29 V C 2.177 178.112 176.094 -0.265 0.000 1.047 29 V CA 1.724 64.035 62.300 0.018 0.000 1.035 29 V CB -1.158 30.742 31.823 0.129 0.000 0.658 29 V HN 0.441 nan 8.190 nan 0.000 0.452 30 c N 0.504 118.809 118.600 -0.493 0.000 2.429 30 c HA -0.099 4.463 4.570 -0.014 0.000 0.277 30 c C 3.084 176.871 174.090 -0.505 0.000 1.262 30 c CA 0.912 56.630 56.329 -1.018 0.000 1.733 30 c CB -1.190 40.960 42.510 -0.600 0.000 2.010 30 c HN 0.575 nan 8.230 nan 0.000 0.483 31 A N 0.386 123.080 122.820 -0.211 0.000 1.902 31 A HA 0.101 4.413 4.320 -0.014 0.000 0.217 31 A C 2.488 179.938 177.584 -0.224 0.000 1.181 31 A CA 2.224 54.175 52.037 -0.144 0.000 0.623 31 A CB -1.183 17.637 19.000 -0.300 0.000 0.818 31 A HN 0.874 nan 8.150 nan 0.000 0.443 32 A N -0.200 122.482 122.820 -0.230 0.000 1.933 32 A HA -0.143 4.169 4.320 -0.014 0.000 0.218 32 A C 2.049 179.419 177.584 -0.356 0.000 1.175 32 A CA 2.347 54.291 52.037 -0.156 0.000 0.628 32 A CB -0.390 18.622 19.000 0.021 0.000 0.814 32 A HN 0.471 nan 8.150 nan 0.000 0.444 33 K N -0.444 119.530 120.400 -0.710 0.000 2.002 33 K HA -0.105 4.207 4.320 -0.014 0.000 0.209 33 K C 1.314 177.364 176.600 -0.917 0.000 1.048 33 K CA 1.929 57.390 56.287 -1.376 0.000 0.930 33 K CB -0.643 30.772 32.500 -1.808 0.000 0.714 33 K HN 0.372 nan 8.250 nan 0.000 0.438 34 F N 1.202 120.921 119.950 -0.385 0.000 2.367 34 F HA 0.095 4.615 4.527 -0.011 0.000 0.298 34 F C 2.135 177.855 175.800 -0.133 0.000 1.094 34 F CA 0.665 58.534 58.000 -0.218 0.000 1.409 34 F CB -0.139 38.767 39.000 -0.157 0.000 1.064 34 F HN 0.080 nan 8.300 nan 0.000 0.528 35 E N -0.190 120.012 120.200 0.003 0.000 2.072 35 E HA -0.085 4.256 4.350 -0.014 0.000 0.190 35 E C 1.850 178.452 176.600 0.003 0.000 0.982 35 E CA 1.657 58.080 56.400 0.038 0.000 0.803 35 E CB -0.251 29.472 29.700 0.038 0.000 0.755 35 E HN 0.420 nan 8.360 nan 0.000 0.453 36 S N -1.042 114.618 115.700 -0.066 0.000 2.820 36 S HA 0.101 4.563 4.470 -0.014 0.000 0.265 36 S C 0.387 174.936 174.600 -0.086 0.000 1.043 36 S CA 0.199 58.375 58.200 -0.041 0.000 1.245 36 S CB 0.134 63.337 63.200 0.005 0.000 1.187 36 S HN 0.097 nan 8.310 nan 0.000 0.673 37 N N 1.032 119.588 118.700 -0.240 0.000 2.725 37 N HA -0.227 4.505 4.740 -0.014 0.000 0.249 37 N C -0.270 175.112 175.510 -0.213 0.000 1.103 37 N CA 0.985 53.832 53.050 -0.338 0.000 0.707 37 N CB -2.221 36.176 38.487 -0.150 0.000 1.043 37 N HN 0.582 nan 8.380 nan 0.000 0.553 38 F N -4.033 115.891 119.950 -0.044 0.000 2.794 38 F HA -0.267 4.252 4.527 -0.013 0.000 0.335 38 F C 0.793 176.649 175.800 0.093 0.000 0.653 38 F CA 0.787 58.794 58.000 0.013 0.000 1.266 38 F CB -2.089 36.943 39.000 0.053 0.000 1.666 38 F HN 0.422 nan 8.300 nan 0.000 0.314 39 N N 1.110 119.931 118.700 0.202 0.000 2.414 39 N HA 0.262 4.994 4.740 -0.014 0.000 0.256 39 N C 1.231 176.831 175.510 0.150 0.000 1.029 39 N CA 0.783 53.931 53.050 0.163 0.000 0.948 39 N CB 1.194 39.735 38.487 0.090 0.000 1.102 39 N HN 0.240 nan 8.380 nan 0.000 0.496 40 T N 0.706 115.369 114.554 0.181 0.000 3.007 40 T HA -0.093 4.249 4.350 -0.014 0.000 0.270 40 T C 0.944 175.713 174.700 0.115 0.000 1.107 40 T CA 1.121 63.313 62.100 0.153 0.000 1.118 40 T CB -0.074 68.901 68.868 0.179 0.000 0.889 40 T HN 0.580 nan 8.240 nan 0.000 0.506 41 Q N 0.736 120.592 119.800 0.095 0.000 2.320 41 Q HA 0.472 4.803 4.340 -0.014 0.000 0.201 41 Q C 0.704 176.742 176.000 0.064 0.000 0.910 41 Q CA -0.315 55.537 55.803 0.081 0.000 0.946 41 Q CB 0.245 29.020 28.738 0.062 0.000 1.062 41 Q HN 0.690 nan 8.270 nan 0.000 0.503 42 A N 1.669 124.525 122.820 0.059 0.000 2.477 42 A HA 0.312 4.624 4.320 -0.014 0.000 0.246 42 A C 0.397 177.975 177.584 -0.011 0.000 1.078 42 A CA 0.222 52.275 52.037 0.026 0.000 0.770 42 A CB 0.192 19.208 19.000 0.027 0.000 1.011 42 A HN 0.226 nan 8.150 nan 0.000 0.494 43 T N 0.279 114.793 114.554 -0.067 0.000 2.909 43 T HA 0.709 5.051 4.350 -0.014 0.000 0.299 43 T C -0.998 173.614 174.700 -0.146 0.000 1.073 43 T CA -1.071 60.911 62.100 -0.197 0.000 0.999 43 T CB 1.606 70.318 68.868 -0.261 0.000 1.098 43 T HN 0.566 nan 8.240 nan 0.000 0.477 44 N N 0.868 119.458 118.700 -0.183 0.000 2.425 44 N HA 0.382 5.114 4.740 -0.014 0.000 0.289 44 N C -1.325 174.118 175.510 -0.111 0.000 1.074 44 N CA -0.699 52.289 53.050 -0.103 0.000 0.905 44 N CB 3.002 41.461 38.487 -0.047 0.000 1.586 44 N HN 0.667 nan 8.380 nan 0.000 0.490 45 R N 1.281 121.737 120.500 -0.074 0.000 2.410 45 R HA 0.365 4.697 4.340 -0.014 0.000 0.288 45 R C -0.529 175.758 176.300 -0.021 0.000 1.051 45 R CA -0.120 55.949 56.100 -0.052 0.000 1.021 45 R CB 0.430 30.708 30.300 -0.037 0.000 1.032 45 R HN 0.543 nan 8.270 nan 0.000 0.481 46 N N -0.108 118.588 118.700 -0.007 0.000 2.477 46 N HA 0.200 4.932 4.740 -0.014 0.000 0.284 46 N C 0.410 175.922 175.510 0.004 0.000 1.182 46 N CA -0.330 52.725 53.050 0.008 0.000 0.949 46 N CB 1.443 39.945 38.487 0.025 0.000 1.204 46 N HN 0.715 nan 8.380 nan 0.000 0.526 47 T N -2.070 112.488 114.554 0.008 0.000 2.746 47 T HA -0.216 4.126 4.350 -0.014 0.000 0.267 47 T C 1.233 175.932 174.700 -0.000 0.000 1.039 47 T CA 1.378 63.480 62.100 0.004 0.000 1.142 47 T CB -0.433 68.439 68.868 0.006 0.000 0.866 47 T HN 0.728 nan 8.240 nan 0.000 0.444 48 D N 2.061 122.462 120.400 0.001 0.000 2.384 48 D HA 0.062 4.694 4.640 -0.014 0.000 0.222 48 D C 1.704 177.992 176.300 -0.021 0.000 0.976 48 D CA 0.969 54.962 54.000 -0.011 0.000 0.915 48 D CB -1.021 39.772 40.800 -0.012 0.000 0.896 48 D HN 0.688 nan 8.370 nan 0.000 0.523 49 G N -0.303 108.490 108.800 -0.012 0.000 2.175 49 G HA2 -0.278 3.673 3.960 -0.014 0.000 0.244 49 G HA3 -0.278 3.673 3.960 -0.014 0.000 0.244 49 G C 0.413 175.309 174.900 -0.008 0.000 0.982 49 G CA 0.521 45.614 45.100 -0.012 0.000 0.641 49 G HN 0.854 nan 8.290 nan 0.000 0.527 50 S N -0.553 115.142 115.700 -0.009 0.000 2.655 50 S HA 0.809 5.271 4.470 -0.014 0.000 0.265 50 S C 0.017 174.638 174.600 0.036 0.000 1.240 50 S CA 0.566 58.773 58.200 0.011 0.000 0.986 50 S CB 2.156 65.347 63.200 -0.015 0.000 0.985 50 S HN 0.680 nan 8.310 nan 0.000 0.562 51 T N 0.942 115.551 114.554 0.091 0.000 2.903 51 T HA 0.522 4.864 4.350 -0.014 0.000 0.299 51 T C -1.672 173.038 174.700 0.017 0.000 1.093 51 T CA -0.705 61.385 62.100 -0.017 0.000 1.002 51 T CB 1.528 70.330 68.868 -0.110 0.000 1.127 51 T HN 0.629 nan 8.240 nan 0.000 0.488 52 D N 0.894 121.206 120.400 -0.147 0.000 2.185 52 D HA 0.531 5.163 4.640 -0.014 0.000 0.247 52 D C -1.082 175.104 176.300 -0.191 0.000 1.027 52 D CA -0.029 53.973 54.000 0.003 0.000 0.861 52 D CB 1.207 42.038 40.800 0.053 0.000 1.202 52 D HN 0.390 nan 8.370 nan 0.000 0.453 53 Y N -0.018 120.345 120.300 0.105 0.000 2.457 53 Y HA 0.539 5.080 4.550 -0.015 0.000 0.343 53 Y C 0.888 176.839 175.900 0.084 0.000 0.994 53 Y CA -0.477 57.674 58.100 0.085 0.000 1.031 53 Y CB 2.364 40.873 38.460 0.080 0.000 1.246 53 Y HN 0.639 nan 8.280 nan 0.000 0.449 54 G N 1.022 109.940 108.800 0.196 0.000 2.710 54 G HA2 -0.210 3.742 3.960 -0.014 0.000 0.668 54 G HA3 -0.210 3.742 3.960 -0.014 0.000 0.668 54 G C 0.282 175.242 174.900 0.101 0.000 1.320 54 G CA -0.408 44.780 45.100 0.147 0.000 0.860 54 G HN 0.739 nan 8.290 nan 0.000 0.538 55 L N -0.475 120.789 121.223 0.068 0.000 2.129 55 L HA -0.038 4.294 4.340 -0.014 0.000 0.212 55 L C 2.356 179.228 176.870 0.003 0.000 1.087 55 L CA 1.610 56.469 54.840 0.032 0.000 0.757 55 L CB -0.314 41.728 42.059 -0.029 0.000 0.896 55 L HN 0.453 nan 8.230 nan 0.000 0.434 56 L N -1.096 120.146 121.223 0.032 0.000 2.857 56 L HA 0.137 4.468 4.340 -0.014 0.000 0.249 56 L C 0.211 177.245 176.870 0.274 0.000 1.172 56 L CA -0.290 54.578 54.840 0.047 0.000 0.980 56 L CB 0.198 42.221 42.059 -0.059 0.000 1.299 56 L HN 0.179 nan 8.230 nan 0.000 0.535 57 Q N 1.067 120.990 119.800 0.206 0.000 2.423 57 Q HA -0.192 4.140 4.340 -0.014 0.000 0.332 57 Q C -0.074 176.098 176.000 0.286 0.000 1.355 57 Q CA 0.967 56.904 55.803 0.223 0.000 0.947 57 Q CB -1.634 27.216 28.738 0.186 0.000 1.189 57 Q HN 0.525 nan 8.270 nan 0.000 0.418 58 I N 1.214 121.964 120.570 0.300 0.000 2.556 58 I HA 0.023 4.185 4.170 -0.014 0.000 0.284 58 I C 1.305 177.648 176.117 0.377 0.000 1.114 58 I CA 0.110 61.578 61.300 0.280 0.000 1.418 58 I CB 0.481 38.605 38.000 0.207 0.000 1.394 58 I HN 0.172 nan 8.210 nan 0.000 0.552 59 N N 4.016 122.982 118.700 0.443 0.000 2.488 59 N HA -0.009 4.723 4.740 -0.014 0.000 0.274 59 N C 1.025 176.773 175.510 0.397 0.000 1.111 59 N CA -0.014 53.299 53.050 0.438 0.000 0.974 59 N CB 1.254 40.003 38.487 0.437 0.000 1.089 59 N HN 0.719 nan 8.380 nan 0.000 0.465 60 S N 3.580 119.447 115.700 0.278 0.000 2.481 60 S HA -0.101 4.361 4.470 -0.014 0.000 0.231 60 S C 1.756 176.322 174.600 -0.056 0.000 0.996 60 S CA 0.400 58.687 58.200 0.144 0.000 0.942 60 S CB -0.027 63.306 63.200 0.222 0.000 0.768 60 S HN 0.738 nan 8.310 nan 0.000 0.520 61 R N -0.437 119.946 120.500 -0.195 0.000 2.115 61 R HA 0.009 4.341 4.340 -0.014 0.000 0.230 61 R C 1.338 177.089 176.300 -0.915 0.000 1.111 61 R CA 1.596 57.338 56.100 -0.595 0.000 0.976 61 R CB -0.160 29.650 30.300 -0.815 0.000 0.870 61 R HN 0.630 nan 8.270 nan 0.000 0.445 62 W N -2.220 118.912 121.300 -0.281 0.000 2.952 62 W HA 0.224 4.875 4.660 -0.014 0.000 0.251 62 W C 1.295 177.396 176.519 -0.697 0.000 1.144 62 W CA -0.657 56.277 57.345 -0.684 0.000 1.551 62 W CB -0.197 28.442 29.460 -1.368 0.000 0.978 62 W HN -0.006 nan 8.180 nan 0.000 0.648 63 W N -0.030 121.396 121.300 0.210 0.000 2.808 63 W HA 0.255 4.907 4.660 -0.013 0.000 0.266 63 W C 0.626 177.178 176.519 0.056 0.000 1.247 63 W CA -0.049 57.375 57.345 0.131 0.000 1.440 63 W CB -0.063 29.476 29.460 0.131 0.000 1.040 63 W HN -0.308 nan 8.180 nan 0.000 0.606 64 c N -0.783 117.937 118.600 0.200 0.000 3.173 64 c HA 0.616 5.178 4.570 -0.014 0.000 0.310 64 c C -0.652 173.426 174.090 -0.021 0.000 1.306 64 c CA -1.361 55.008 56.329 0.067 0.000 1.426 64 c CB 0.958 43.471 42.510 0.006 0.000 1.800 64 c HN 0.119 nan 8.230 nan 0.000 0.470 65 N N 1.077 119.745 118.700 -0.052 0.000 2.426 65 N HA 0.478 5.210 4.740 -0.014 0.000 0.275 65 N C 0.070 175.519 175.510 -0.101 0.000 1.019 65 N CA -0.049 52.962 53.050 -0.065 0.000 0.941 65 N CB 1.099 39.559 38.487 -0.045 0.000 1.123 65 N HN 0.889 nan 8.380 nan 0.000 0.486 66 D N 1.812 122.164 120.400 -0.079 0.000 2.503 66 D HA 0.187 4.819 4.640 -0.014 0.000 0.218 66 D C 1.014 177.307 176.300 -0.012 0.000 1.183 66 D CA 0.178 54.139 54.000 -0.065 0.000 0.827 66 D CB -0.438 40.351 40.800 -0.018 0.000 1.034 66 D HN 0.677 nan 8.370 nan 0.000 0.510 67 G N 2.114 110.901 108.800 -0.021 0.000 2.175 67 G HA2 -0.396 3.556 3.960 -0.014 0.000 0.265 67 G HA3 -0.396 3.556 3.960 -0.014 0.000 0.265 67 G C 0.879 175.776 174.900 -0.006 0.000 0.979 67 G CA 0.684 45.776 45.100 -0.014 0.000 0.663 67 G HN 0.661 nan 8.290 nan 0.000 0.533 68 R N -1.311 119.190 120.500 0.003 0.000 2.569 68 R HA 0.406 4.737 4.340 -0.014 0.000 0.422 68 R C -0.241 176.055 176.300 -0.006 0.000 0.980 68 R CA 0.254 56.357 56.100 0.004 0.000 1.164 68 R CB -0.022 30.291 30.300 0.022 0.000 1.520 68 R HN 0.144 nan 8.270 nan 0.000 0.567 69 T N 3.429 117.969 114.554 -0.024 0.000 3.053 69 T HA 0.336 4.678 4.350 -0.014 0.000 0.363 69 T C -2.607 172.043 174.700 -0.084 0.000 1.239 69 T CA -1.618 60.450 62.100 -0.054 0.000 1.071 69 T CB 1.399 70.229 68.868 -0.062 0.000 1.089 69 T HN 0.030 nan 8.240 nan 0.000 0.527 70 P HA 0.222 nan 4.420 nan 0.000 0.263 70 P C 0.992 178.223 177.300 -0.114 0.000 1.195 70 P CA 0.623 63.676 63.100 -0.079 0.000 0.762 70 P CB 0.213 31.876 31.700 -0.061 0.000 0.799 71 G N 1.830 110.563 108.800 -0.112 0.000 2.246 71 G HA2 -0.225 3.727 3.960 -0.014 0.000 0.273 71 G HA3 -0.225 3.727 3.960 -0.014 0.000 0.273 71 G C 0.297 175.067 174.900 -0.218 0.000 1.055 71 G CA 0.221 45.236 45.100 -0.140 0.000 0.851 71 G HN 0.801 nan 8.290 nan 0.000 0.500 72 S N -1.151 114.429 115.700 -0.201 0.000 2.584 72 S HA 0.530 4.992 4.470 -0.014 0.000 0.273 72 S C 1.540 176.015 174.600 -0.209 0.000 1.311 72 S CA -0.209 57.836 58.200 -0.259 0.000 1.034 72 S CB 1.001 64.095 63.200 -0.177 0.000 0.939 72 S HN 0.421 nan 8.310 nan 0.000 0.513 73 R N 1.852 122.213 120.500 -0.233 0.000 2.280 73 R HA 0.108 4.440 4.340 -0.014 0.000 0.195 73 R C 0.213 176.467 176.300 -0.077 0.000 0.935 73 R CA 0.215 56.241 56.100 -0.123 0.000 1.033 73 R CB -0.279 29.981 30.300 -0.067 0.000 0.964 73 R HN 0.842 nan 8.270 nan 0.000 0.489 74 N N 1.182 119.839 118.700 -0.072 0.000 2.727 74 N HA -0.189 4.543 4.740 -0.014 0.000 0.249 74 N C 0.445 175.977 175.510 0.037 0.000 1.048 74 N CA 0.259 53.305 53.050 -0.006 0.000 0.714 74 N CB -1.246 37.236 38.487 -0.008 0.000 0.959 74 N HN 0.260 nan 8.380 nan 0.000 0.544 75 L N -1.502 119.737 121.223 0.026 0.000 2.127 75 L HA -0.233 4.099 4.340 -0.014 0.000 0.211 75 L C 2.062 179.070 176.870 0.230 0.000 1.089 75 L CA 1.618 56.517 54.840 0.098 0.000 0.757 75 L CB -0.342 41.688 42.059 -0.047 0.000 0.899 75 L HN 0.469 nan 8.230 nan 0.000 0.434 76 c N -1.002 117.774 118.600 0.294 0.000 2.618 76 c HA 0.082 4.643 4.570 -0.014 0.000 0.264 76 c C 1.350 175.512 174.090 0.120 0.000 1.334 76 c CA -0.304 56.158 56.329 0.222 0.000 1.731 76 c CB -1.737 40.903 42.510 0.216 0.000 1.852 76 c HN 0.670 nan 8.230 nan 0.000 0.566 77 N N 0.906 119.663 118.700 0.095 0.000 2.758 77 N HA -0.180 4.552 4.740 -0.014 0.000 0.248 77 N C -0.692 174.839 175.510 0.034 0.000 1.076 77 N CA 0.529 53.609 53.050 0.051 0.000 0.696 77 N CB -0.828 37.686 38.487 0.045 0.000 0.979 77 N HN 0.721 nan 8.380 nan 0.000 0.550 78 I N -3.923 116.665 120.570 0.029 0.000 3.006 78 I HA 0.646 4.808 4.170 -0.014 0.000 0.306 78 I C -2.850 173.254 176.117 -0.022 0.000 1.250 78 I CA -2.284 59.020 61.300 0.005 0.000 0.996 78 I CB 2.118 40.123 38.000 0.007 0.000 1.261 78 I HN -0.257 nan 8.210 nan 0.000 0.442 79 P HA 0.215 nan 4.420 nan 0.000 0.279 79 P C 0.377 177.595 177.300 -0.137 0.000 1.239 79 P CA -0.356 62.696 63.100 -0.080 0.000 0.789 79 P CB 1.053 32.717 31.700 -0.060 0.000 0.933 80 c N 1.392 119.830 118.600 -0.270 0.000 2.403 80 c HA -0.148 4.414 4.570 -0.014 0.000 0.279 80 c C 2.813 176.668 174.090 -0.392 0.000 1.269 80 c CA 1.923 57.930 56.329 -0.535 0.000 1.774 80 c CB -1.871 39.841 42.510 -1.330 0.000 1.993 80 c HN 0.701 nan 8.230 nan 0.000 0.496 81 S N 1.752 117.321 115.700 -0.218 0.000 2.419 81 S HA -0.087 4.375 4.470 -0.014 0.000 0.233 81 S C 1.893 176.483 174.600 -0.017 0.000 1.016 81 S CA 1.265 59.431 58.200 -0.057 0.000 0.974 81 S CB -0.484 62.707 63.200 -0.015 0.000 0.786 81 S HN 0.654 nan 8.310 nan 0.000 0.492 82 A N 1.851 124.648 122.820 -0.039 0.000 2.070 82 A HA 0.190 4.502 4.320 -0.014 0.000 0.220 82 A C 2.085 179.672 177.584 0.006 0.000 1.159 82 A CA 1.066 53.097 52.037 -0.011 0.000 0.656 82 A CB -0.773 18.217 19.000 -0.017 0.000 0.800 82 A HN 0.606 nan 8.150 nan 0.000 0.453 83 L N -0.836 120.393 121.223 0.010 0.000 2.610 83 L HA 0.066 4.398 4.340 -0.014 0.000 0.232 83 L C 1.289 178.214 176.870 0.092 0.000 1.149 83 L CA 0.188 55.059 54.840 0.052 0.000 0.872 83 L CB -0.248 41.863 42.059 0.087 0.000 0.992 83 L HN 0.348 nan 8.230 nan 0.000 0.447 84 L N -1.775 119.503 121.223 0.092 0.000 2.693 84 L HA 0.172 4.504 4.340 -0.014 0.000 0.235 84 L C 1.334 178.252 176.870 0.080 0.000 1.127 84 L CA -0.177 54.728 54.840 0.107 0.000 0.914 84 L CB 0.252 42.388 42.059 0.128 0.000 1.193 84 L HN 0.089 nan 8.230 nan 0.000 0.502 85 S N 0.201 115.937 115.700 0.060 0.000 2.576 85 S HA -0.011 4.451 4.470 -0.014 0.000 0.272 85 S C 1.490 176.133 174.600 0.071 0.000 1.352 85 S CA 0.183 58.413 58.200 0.051 0.000 1.021 85 S CB 1.021 64.242 63.200 0.035 0.000 0.887 85 S HN 0.380 nan 8.310 nan 0.000 0.542 86 S N 1.191 116.923 115.700 0.054 0.000 2.522 86 S HA 0.038 4.500 4.470 -0.014 0.000 0.227 86 S C 0.416 175.088 174.600 0.120 0.000 0.986 86 S CA 0.046 58.285 58.200 0.065 0.000 0.929 86 S CB -0.233 62.952 63.200 -0.025 0.000 0.769 86 S HN 0.786 nan 8.310 nan 0.000 0.529 87 D N 2.285 122.731 120.400 0.076 0.000 2.339 87 D HA 0.160 4.792 4.640 -0.014 0.000 0.241 87 D C 1.137 177.443 176.300 0.009 0.000 1.183 87 D CA -0.460 53.580 54.000 0.066 0.000 0.859 87 D CB 0.801 41.630 40.800 0.049 0.000 1.067 87 D HN 0.448 nan 8.370 nan 0.000 0.484 88 I N 1.124 121.652 120.570 -0.070 0.000 3.334 88 I HA -0.091 4.071 4.170 -0.014 0.000 0.282 88 I C 1.357 177.296 176.117 -0.296 0.000 1.313 88 I CA 0.035 61.205 61.300 -0.217 0.000 1.396 88 I CB -0.287 37.480 38.000 -0.388 0.000 1.054 88 I HN 0.094 nan 8.210 nan 0.000 0.495 89 T N 1.986 116.405 114.554 -0.225 0.000 2.624 89 T HA -0.272 4.070 4.350 -0.014 0.000 0.268 89 T C 2.147 176.794 174.700 -0.089 0.000 1.041 89 T CA 2.157 64.189 62.100 -0.113 0.000 1.159 89 T CB -0.456 68.451 68.868 0.065 0.000 0.863 89 T HN 0.650 nan 8.240 nan 0.000 0.434 90 A N 0.920 123.705 122.820 -0.058 0.000 1.933 90 A HA -0.115 4.197 4.320 -0.014 0.000 0.218 90 A C 2.590 180.136 177.584 -0.063 0.000 1.175 90 A CA 2.078 54.090 52.037 -0.042 0.000 0.628 90 A CB -1.260 17.731 19.000 -0.016 0.000 0.814 90 A HN 0.471 nan 8.150 nan 0.000 0.444 91 T N -0.490 114.013 114.554 -0.085 0.000 2.708 91 T HA -0.116 4.226 4.350 -0.014 0.000 0.266 91 T C 1.900 176.506 174.700 -0.157 0.000 1.037 91 T CA 1.652 63.698 62.100 -0.090 0.000 1.146 91 T CB -0.350 68.460 68.868 -0.096 0.000 0.865 91 T HN 0.151 nan 8.240 nan 0.000 0.435 92 V N 2.060 121.833 119.914 -0.236 0.000 2.295 92 V HA -0.209 3.903 4.120 -0.014 0.000 0.246 92 V C 2.147 178.074 176.094 -0.278 0.000 1.049 92 V CA 1.847 63.954 62.300 -0.323 0.000 1.024 92 V CB -0.721 30.880 31.823 -0.370 0.000 0.648 92 V HN 0.565 nan 8.190 nan 0.000 0.447 93 N N -1.008 117.585 118.700 -0.178 0.000 2.166 93 N HA -0.215 4.517 4.740 -0.014 0.000 0.186 93 N C 1.902 177.345 175.510 -0.112 0.000 1.019 93 N CA 1.479 54.445 53.050 -0.140 0.000 0.856 93 N CB -0.294 38.153 38.487 -0.067 0.000 0.993 93 N HN 0.504 nan 8.380 nan 0.000 0.426 94 c N 0.930 119.480 118.600 -0.084 0.000 2.446 94 c HA 0.102 4.664 4.570 -0.014 0.000 0.277 94 c C 2.901 176.912 174.090 -0.131 0.000 1.275 94 c CA 0.819 57.110 56.329 -0.064 0.000 1.727 94 c CB -1.143 41.356 42.510 -0.018 0.000 2.010 94 c HN 0.473 nan 8.230 nan 0.000 0.486 95 A N 0.443 123.206 122.820 -0.096 0.000 1.940 95 A HA -0.203 4.109 4.320 -0.014 0.000 0.219 95 A C 2.181 179.784 177.584 0.032 0.000 1.176 95 A CA 1.897 53.962 52.037 0.047 0.000 0.631 95 A CB -0.575 18.388 19.000 -0.062 0.000 0.814 95 A HN 0.768 nan 8.150 nan 0.000 0.446 96 K N -0.510 119.779 120.400 -0.186 0.000 2.097 96 K HA -0.130 4.182 4.320 -0.014 0.000 0.206 96 K C 2.018 178.656 176.600 0.062 0.000 1.049 96 K CA 1.315 57.485 56.287 -0.195 0.000 0.933 96 K CB -0.103 32.079 32.500 -0.529 0.000 0.717 96 K HN 0.172 nan 8.250 nan 0.000 0.442 97 K N 1.091 121.484 120.400 -0.012 0.000 2.025 97 K HA -0.034 4.278 4.320 -0.014 0.000 0.207 97 K C 2.087 178.650 176.600 -0.060 0.000 1.049 97 K CA 1.136 57.444 56.287 0.035 0.000 0.933 97 K CB -0.298 32.249 32.500 0.079 0.000 0.714 97 K HN 0.167 nan 8.250 nan 0.000 0.438 98 I N 0.290 120.641 120.570 -0.365 0.000 2.179 98 I HA -0.242 3.920 4.170 -0.014 0.000 0.242 98 I C 2.307 178.284 176.117 -0.233 0.000 1.088 98 I CA 0.892 61.803 61.300 -0.648 0.000 1.357 98 I CB -0.280 37.111 38.000 -1.015 0.000 1.051 98 I HN -0.109 nan 8.210 nan 0.000 0.409 99 V N -0.172 119.754 119.914 0.019 0.000 2.913 99 V HA -0.186 3.926 4.120 -0.014 0.000 0.260 99 V C 2.078 178.250 176.094 0.131 0.000 1.098 99 V CA 1.949 64.328 62.300 0.130 0.000 1.121 99 V CB -0.081 31.974 31.823 0.387 0.000 0.714 99 V HN 0.364 nan 8.190 nan 0.000 0.487 100 S N -0.406 115.381 115.700 0.144 0.000 2.548 100 S HA -0.014 4.448 4.470 -0.014 0.000 0.215 100 S C 1.793 176.443 174.600 0.084 0.000 0.976 100 S CA 0.848 59.126 58.200 0.130 0.000 0.908 100 S CB 0.161 63.461 63.200 0.167 0.000 0.781 100 S HN 0.820 nan 8.310 nan 0.000 0.519 101 S N 0.750 116.489 115.700 0.066 0.000 2.660 101 S HA 0.328 4.790 4.470 -0.014 0.000 0.223 101 S C 1.374 175.987 174.600 0.023 0.000 0.963 101 S CA 0.906 59.147 58.200 0.068 0.000 0.932 101 S CB -0.066 63.230 63.200 0.161 0.000 0.775 101 S HN 0.621 nan 8.310 nan 0.000 0.531 102 G N 1.700 110.511 108.800 0.018 0.000 2.909 102 G HA2 -0.202 3.750 3.960 -0.014 0.000 0.198 102 G HA3 -0.202 3.750 3.960 -0.014 0.000 0.198 102 G C 0.465 175.369 174.900 0.007 0.000 1.124 102 G CA -0.082 45.022 45.100 0.007 0.000 0.796 102 G HN 0.545 nan 8.290 nan 0.000 0.489 103 N N 1.689 120.380 118.700 -0.015 0.000 2.235 103 N HA 0.452 5.184 4.740 -0.014 0.000 0.209 103 N C 1.312 176.824 175.510 0.003 0.000 1.122 103 N CA 0.925 53.973 53.050 -0.003 0.000 0.845 103 N CB 0.991 39.465 38.487 -0.021 0.000 1.004 103 N HN 1.253 nan 8.380 nan 0.000 0.499 104 G N 1.754 110.556 108.800 0.003 0.000 2.582 104 G HA2 -0.383 3.569 3.960 -0.014 0.000 0.288 104 G HA3 -0.383 3.569 3.960 -0.014 0.000 0.288 104 G C 0.728 175.470 174.900 -0.263 0.000 1.247 104 G CA 0.211 45.301 45.100 -0.016 0.000 0.972 104 G HN 0.212 nan 8.290 nan 0.000 0.557 105 M N 1.544 120.734 119.600 -0.684 0.000 2.659 105 M HA 0.019 4.491 4.480 -0.014 0.000 0.243 105 M C 2.022 178.150 176.300 -0.287 0.000 1.111 105 M CA 0.577 55.343 55.300 -0.889 0.000 1.070 105 M CB -0.386 30.754 32.600 -2.433 0.000 1.525 105 M HN 0.481 nan 8.290 nan 0.000 0.517 106 N N 1.005 119.704 118.700 -0.003 0.000 2.519 106 N HA -0.081 4.650 4.740 -0.014 0.000 0.186 106 N C 1.598 177.145 175.510 0.060 0.000 1.062 106 N CA 1.039 54.230 53.050 0.235 0.000 0.910 106 N CB -0.032 38.576 38.487 0.203 0.000 0.958 106 N HN 0.353 nan 8.380 nan 0.000 0.445 107 A N 0.311 123.037 122.820 -0.156 0.000 2.070 107 A HA -0.112 4.200 4.320 -0.014 0.000 0.220 107 A C 0.652 177.958 177.584 -0.465 0.000 1.159 107 A CA 0.572 52.371 52.037 -0.396 0.000 0.656 107 A CB -0.208 18.336 19.000 -0.760 0.000 0.800 107 A HN 0.289 nan 8.150 nan 0.000 0.453 108 W N -0.071 121.218 121.300 -0.020 0.000 2.311 108 W HA 0.357 5.009 4.660 -0.013 0.000 0.317 108 W C 1.136 177.726 176.519 0.119 0.000 1.065 108 W CA -0.799 56.566 57.345 0.034 0.000 1.364 108 W CB 0.997 30.452 29.460 -0.007 0.000 1.233 108 W HN 0.054 nan 8.180 nan 0.000 0.409 109 V N 4.926 124.972 119.914 0.220 0.000 2.332 109 V HA -0.317 3.795 4.120 -0.014 0.000 0.248 109 V C 2.004 178.194 176.094 0.160 0.000 1.055 109 V CA 3.068 65.464 62.300 0.160 0.000 1.038 109 V CB -0.342 31.540 31.823 0.099 0.000 0.651 109 V HN 0.578 nan 8.190 nan 0.000 0.450 110 A N -1.378 121.560 122.820 0.196 0.000 1.969 110 A HA -0.231 4.081 4.320 -0.014 0.000 0.218 110 A C 1.911 179.575 177.584 0.134 0.000 1.169 110 A CA 1.716 53.831 52.037 0.130 0.000 0.635 110 A CB -0.972 18.123 19.000 0.159 0.000 0.810 110 A HN 0.895 nan 8.150 nan 0.000 0.445 111 W N 0.539 121.874 121.300 0.059 0.000 2.407 111 W HA -0.105 4.547 4.660 -0.014 0.000 0.305 111 W C 2.353 178.872 176.519 0.000 0.000 1.196 111 W CA 1.730 59.077 57.345 0.003 0.000 1.311 111 W CB -0.189 29.255 29.460 -0.027 0.000 1.135 111 W HN 0.268 nan 8.180 nan 0.000 0.514 112 R N 0.307 120.896 120.500 0.149 0.000 2.083 112 R HA -0.195 4.137 4.340 -0.014 0.000 0.237 112 R C 1.843 178.009 176.300 -0.224 0.000 1.137 112 R CA 1.994 58.033 56.100 -0.101 0.000 0.951 112 R CB -0.657 29.717 30.300 0.124 0.000 0.851 112 R HN 0.162 nan 8.270 nan 0.000 0.434 113 N N 0.128 118.753 118.700 -0.124 0.000 2.354 113 N HA -0.073 4.659 4.740 -0.014 0.000 0.179 113 N C 0.948 176.318 175.510 -0.232 0.000 1.021 113 N CA 1.039 53.998 53.050 -0.152 0.000 0.887 113 N CB 0.170 38.597 38.487 -0.099 0.000 0.974 113 N HN 0.348 nan 8.380 nan 0.000 0.437 114 R N -1.730 118.594 120.500 -0.293 0.000 2.521 114 R HA 0.331 4.663 4.340 -0.014 0.000 0.289 114 R C 0.854 176.975 176.300 -0.298 0.000 0.936 114 R CA 0.008 55.874 56.100 -0.389 0.000 1.089 114 R CB 0.380 30.233 30.300 -0.745 0.000 1.348 114 R HN 0.123 nan 8.270 nan 0.000 0.536 115 c N 0.806 119.187 118.600 -0.364 0.000 2.478 115 c HA 0.188 4.750 4.570 -0.014 0.000 0.397 115 c C 1.109 174.880 174.090 -0.532 0.000 1.360 115 c CA -0.338 55.784 56.329 -0.345 0.000 2.191 115 c CB 0.147 42.442 42.510 -0.359 0.000 2.654 115 c HN 0.273 nan 8.230 nan 0.000 0.548 116 K N 1.221 120.985 120.400 -1.060 0.000 2.511 116 K HA 0.274 4.585 4.320 -0.014 0.000 0.280 116 K C 1.140 177.509 176.600 -0.385 0.000 1.008 116 K CA 1.277 56.991 56.287 -0.956 0.000 1.050 116 K CB -0.167 31.638 32.500 -1.159 0.000 0.889 116 K HN 0.661 nan 8.250 nan 0.000 0.484 117 G N 2.503 111.186 108.800 -0.195 0.000 2.168 117 G HA2 -0.303 3.649 3.960 -0.014 0.000 0.263 117 G HA3 -0.303 3.649 3.960 -0.014 0.000 0.263 117 G C 0.181 175.048 174.900 -0.056 0.000 0.977 117 G CA 0.829 45.874 45.100 -0.092 0.000 0.659 117 G HN 0.838 nan 8.290 nan 0.000 0.533 118 T N -2.698 111.830 114.554 -0.044 0.000 2.922 118 T HA 0.565 4.907 4.350 -0.014 0.000 0.281 118 T C -0.219 174.518 174.700 0.061 0.000 1.005 118 T CA 0.145 62.252 62.100 0.012 0.000 0.982 118 T CB 2.079 70.971 68.868 0.040 0.000 1.158 118 T HN 0.108 nan 8.240 nan 0.000 0.566 119 D N 1.095 121.536 120.400 0.069 0.000 2.483 119 D HA 0.165 4.797 4.640 -0.014 0.000 0.220 119 D C 1.497 177.881 176.300 0.141 0.000 1.173 119 D CA -0.617 53.428 54.000 0.075 0.000 0.964 119 D CB 0.011 40.829 40.800 0.029 0.000 1.046 119 D HN 0.507 nan 8.370 nan 0.000 0.517 120 V N 1.572 121.614 119.914 0.213 0.000 2.970 120 V HA -0.111 4.001 4.120 -0.014 0.000 0.260 120 V C 1.875 178.173 176.094 0.340 0.000 1.100 120 V CA 0.842 63.379 62.300 0.395 0.000 1.122 120 V CB -0.464 31.586 31.823 0.378 0.000 0.721 120 V HN 0.454 nan 8.190 nan 0.000 0.483 121 Q N 0.690 120.603 119.800 0.188 0.000 2.439 121 Q HA -0.085 4.247 4.340 -0.014 0.000 0.211 121 Q C 2.177 178.226 176.000 0.081 0.000 0.978 121 Q CA 1.481 57.368 55.803 0.140 0.000 0.897 121 Q CB -0.134 28.659 28.738 0.090 0.000 0.956 121 Q HN 0.800 nan 8.270 nan 0.000 0.483 122 A N -0.805 122.012 122.820 -0.004 0.000 2.067 122 A HA -0.146 4.165 4.320 -0.014 0.000 0.219 122 A C 1.429 178.880 177.584 -0.222 0.000 1.158 122 A CA 0.485 52.427 52.037 -0.159 0.000 0.661 122 A CB -0.856 17.958 19.000 -0.310 0.000 0.801 122 A HN 0.512 nan 8.150 nan 0.000 0.452 123 W N 0.327 121.673 121.300 0.077 0.000 2.465 123 W HA -0.025 4.626 4.660 -0.016 0.000 0.268 123 W C 1.766 178.325 176.519 0.066 0.000 1.242 123 W CA 1.097 58.493 57.345 0.086 0.000 1.248 123 W CB -0.112 29.414 29.460 0.110 0.000 1.118 123 W HN 0.506 nan 8.180 nan 0.000 0.587 124 I N -2.083 118.613 120.570 0.211 0.000 4.082 124 I HA 0.311 4.473 4.170 -0.014 0.000 0.337 124 I C 1.051 177.212 176.117 0.073 0.000 1.352 124 I CA -0.529 60.854 61.300 0.138 0.000 1.097 124 I CB -0.374 37.709 38.000 0.138 0.000 1.048 124 I HN -0.300 nan 8.210 nan 0.000 0.393 125 R N 2.365 122.890 120.500 0.042 0.000 2.489 125 R HA 0.289 4.621 4.340 -0.014 0.000 0.287 125 R C 1.142 177.446 176.300 0.007 0.000 1.053 125 R CA 1.409 57.516 56.100 0.012 0.000 1.036 125 R CB 0.323 30.613 30.300 -0.017 0.000 0.966 125 R HN 0.572 nan 8.270 nan 0.000 0.432 126 G N 2.817 111.623 108.800 0.009 0.000 2.175 126 G HA2 -0.281 3.671 3.960 -0.014 0.000 0.244 126 G HA3 -0.281 3.671 3.960 -0.014 0.000 0.244 126 G C -0.036 174.873 174.900 0.014 0.000 0.982 126 G CA 0.060 45.164 45.100 0.007 0.000 0.641 126 G HN 0.678 nan 8.290 nan 0.000 0.527 127 c N 0.772 119.386 118.600 0.022 0.000 2.463 127 c HA 0.651 5.213 4.570 -0.014 0.000 0.380 127 c C 1.158 175.260 174.090 0.019 0.000 1.264 127 c CA -0.737 55.605 56.329 0.023 0.000 2.161 127 c CB 0.907 43.434 42.510 0.030 0.000 2.515 127 c HN 0.555 nan 8.230 nan 0.000 0.565 128 R N 2.658 123.167 120.500 0.015 0.000 2.325 128 R HA 0.539 4.871 4.340 -0.014 0.000 0.323 128 R C -0.931 175.378 176.300 0.014 0.000 1.177 128 R CA 0.051 56.158 56.100 0.013 0.000 1.018 128 R CB -0.258 30.048 30.300 0.010 0.000 1.070 128 R HN 0.726 nan 8.270 nan 0.000 0.495 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 129 L CA 0.000 54.851 54.840 0.018 0.000 0.813 129 L CB 0.000 42.074 42.059 0.025 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502