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 1kqu_1_A 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 0.000 175.551 175.510 0.069 0.000 1.280 1 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 1 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 2 L N 0.023 121.299 121.223 0.088 0.000 2.191 2 L HA -0.049 4.291 4.340 0.000 0.000 0.212 2 L C 1.698 178.682 176.870 0.189 0.000 1.103 2 L CA 0.921 55.879 54.840 0.196 0.000 0.769 2 L CB -0.483 41.642 42.059 0.110 0.000 0.908 2 L HN 0.468 nan 8.230 nan 0.000 0.438 3 V N 0.317 120.296 119.914 0.108 0.000 2.323 3 V HA -0.245 3.875 4.120 0.000 0.000 0.244 3 V C 1.987 178.171 176.094 0.149 0.000 1.041 3 V CA 2.112 64.474 62.300 0.102 0.000 1.025 3 V CB -0.753 31.103 31.823 0.054 0.000 0.656 3 V HN 0.531 nan 8.190 nan 0.000 0.451 4 N N -0.097 118.650 118.700 0.078 0.000 2.084 4 N HA -0.203 4.538 4.740 0.000 0.000 0.190 4 N C 1.859 177.515 175.510 0.244 0.000 1.030 4 N CA 1.426 54.539 53.050 0.104 0.000 0.849 4 N CB -0.291 37.944 38.487 -0.419 0.000 1.012 4 N HN 0.379 nan 8.380 nan 0.000 0.423 5 F N 2.156 122.148 119.950 0.070 0.000 2.095 5 F HA -0.200 4.327 4.527 0.000 0.000 0.298 5 F C 2.465 178.306 175.800 0.069 0.000 1.104 5 F CA 1.436 59.486 58.000 0.084 0.000 1.232 5 F CB -0.937 38.134 39.000 0.118 0.000 0.987 5 F HN 0.207 nan 8.300 nan 0.000 0.475 6 H N 0.282 119.370 119.070 0.030 0.000 2.319 6 H HA -0.154 4.402 4.556 0.000 0.000 0.299 6 H C 2.449 177.779 175.328 0.002 0.000 1.092 6 H CA 2.090 58.091 56.048 -0.079 0.000 1.302 6 H CB -0.031 29.719 29.762 -0.020 0.000 1.373 6 H HN 0.146 nan 8.280 nan 0.000 0.497 7 R N -0.058 120.582 120.500 0.234 0.000 2.081 7 R HA -0.105 4.235 4.340 0.000 0.000 0.235 7 R C 2.769 179.188 176.300 0.200 0.000 1.131 7 R CA 1.493 57.737 56.100 0.239 0.000 0.960 7 R CB -0.319 30.175 30.300 0.323 0.000 0.856 7 R HN 0.352 nan 8.270 nan 0.000 0.436 8 M N -0.001 119.691 119.600 0.153 0.000 2.117 8 M HA -0.169 4.311 4.480 0.000 0.000 0.262 8 M C 1.755 178.057 176.300 0.002 0.000 1.065 8 M CA 1.765 57.074 55.300 0.014 0.000 1.114 8 M CB -0.025 32.464 32.600 -0.185 0.000 1.361 8 M HN 0.148 nan 8.290 nan 0.000 0.408 9 I N -0.100 120.422 120.570 -0.079 0.000 2.361 9 I HA -0.307 3.863 4.170 0.000 0.000 0.251 9 I C 2.415 178.482 176.117 -0.083 0.000 1.133 9 I CA 1.203 62.428 61.300 -0.124 0.000 1.413 9 I CB -0.483 37.331 38.000 -0.309 0.000 1.073 9 I HN 0.352 nan 8.210 nan 0.000 0.424 10 K N 1.255 121.600 120.400 -0.091 0.000 2.097 10 K HA -0.107 4.213 4.320 0.000 0.000 0.205 10 K C 2.160 178.767 176.600 0.012 0.000 1.050 10 K CA 1.013 57.272 56.287 -0.045 0.000 0.938 10 K CB 0.061 32.546 32.500 -0.025 0.000 0.718 10 K HN 0.265 nan 8.250 nan 0.000 0.442 11 L N 0.472 121.726 121.223 0.051 0.000 2.046 11 L HA -0.181 4.159 4.340 0.000 0.000 0.208 11 L C 2.682 179.582 176.870 0.051 0.000 1.077 11 L CA 1.883 56.769 54.840 0.076 0.000 0.747 11 L CB -0.791 41.355 42.059 0.144 0.000 0.896 11 L HN 0.438 nan 8.230 nan 0.000 0.432 12 T N -4.526 110.050 114.554 0.037 0.000 2.852 12 T HA -0.121 4.230 4.350 0.000 0.000 0.256 12 T C 1.797 176.511 174.700 0.024 0.000 1.038 12 T CA 1.297 63.413 62.100 0.027 0.000 1.141 12 T CB -0.573 68.305 68.868 0.017 0.000 0.869 12 T HN 0.398 nan 8.240 nan 0.000 0.439 13 T N -2.093 112.475 114.554 0.023 0.000 3.051 13 T HA 0.430 4.780 4.350 0.000 0.000 0.255 13 T C 1.967 176.663 174.700 -0.007 0.000 1.085 13 T CA 0.834 62.949 62.100 0.025 0.000 1.109 13 T CB -0.511 68.401 68.868 0.074 0.000 0.921 13 T HN 1.107 nan 8.240 nan 0.000 0.488 14 G N 2.211 111.005 108.800 -0.010 0.000 2.148 14 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 14 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 14 G C -0.099 174.775 174.900 -0.044 0.000 0.981 14 G CA 0.572 45.659 45.100 -0.020 0.000 0.670 14 G HN 0.993 nan 8.290 nan 0.000 0.528 15 K N -0.796 119.568 120.400 -0.060 0.000 2.395 15 K HA 0.761 5.081 4.320 0.000 0.000 0.245 15 K C -0.713 175.827 176.600 -0.099 0.000 1.017 15 K CA -1.182 55.047 56.287 -0.096 0.000 0.852 15 K CB 1.640 34.029 32.500 -0.185 0.000 1.311 15 K HN -0.095 nan 8.250 nan 0.000 0.452 16 E N 0.872 121.022 120.200 -0.084 0.000 2.166 16 E HA 0.075 4.426 4.350 0.000 0.000 0.279 16 E C 0.679 177.214 176.600 -0.107 0.000 1.095 16 E CA 0.021 56.394 56.400 -0.045 0.000 0.888 16 E CB 1.231 30.971 29.700 0.066 0.000 1.041 16 E HN 0.766 nan 8.360 nan 0.000 0.414 17 A N 4.333 126.959 122.820 -0.323 0.000 1.873 17 A HA -0.251 4.069 4.320 0.000 0.000 0.218 17 A C 2.151 179.711 177.584 -0.040 0.000 1.193 17 A CA 2.157 54.053 52.037 -0.236 0.000 0.629 17 A CB -0.471 18.185 19.000 -0.574 0.000 0.826 17 A HN 0.651 nan 8.150 nan 0.000 0.447 18 A N -1.157 121.756 122.820 0.155 0.000 1.917 18 A HA -0.062 4.258 4.320 0.000 0.000 0.219 18 A C 2.067 179.723 177.584 0.121 0.000 1.182 18 A CA 1.949 54.064 52.037 0.130 0.000 0.633 18 A CB -0.481 18.635 19.000 0.194 0.000 0.819 18 A HN 0.422 nan 8.150 nan 0.000 0.448 19 L N -0.711 120.610 121.223 0.164 0.000 2.127 19 L HA 0.035 4.375 4.340 0.000 0.000 0.203 19 L C 2.706 179.594 176.870 0.030 0.000 1.080 19 L CA 2.096 57.073 54.840 0.227 0.000 0.768 19 L CB -0.735 41.450 42.059 0.210 0.000 0.924 19 L HN 0.306 nan 8.230 nan 0.000 0.444 20 S N -1.796 113.825 115.700 -0.130 0.000 2.395 20 S HA -0.052 4.418 4.470 0.000 0.000 0.225 20 S C 1.348 175.661 174.600 -0.478 0.000 1.027 20 S CA 0.924 58.910 58.200 -0.358 0.000 0.965 20 S CB -0.117 62.684 63.200 -0.664 0.000 0.812 20 S HN 0.397 nan 8.310 nan 0.000 0.482 21 Y N 0.154 120.367 120.300 -0.146 0.000 2.432 21 Y HA 0.373 4.924 4.550 0.000 0.000 0.252 21 Y C 2.240 178.031 175.900 -0.181 0.000 1.097 21 Y CA -0.432 57.520 58.100 -0.247 0.000 1.250 21 Y CB -0.577 37.484 38.460 -0.665 0.000 1.245 21 Y HN 0.247 nan 8.280 nan 0.000 0.522 22 G N -0.264 108.465 108.800 -0.119 0.000 2.470 22 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 22 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 22 G C 0.809 175.309 174.900 -0.666 0.000 1.121 22 G CA 1.105 45.940 45.100 -0.442 0.000 0.766 22 G HN 0.379 nan 8.290 nan 0.000 0.553 23 F N -2.430 117.593 119.950 0.122 0.000 2.838 23 F HA 0.379 4.907 4.527 0.000 0.000 0.329 23 F C 0.250 176.121 175.800 0.119 0.000 1.116 23 F CA -1.780 56.299 58.000 0.133 0.000 1.155 23 F CB -0.070 39.045 39.000 0.191 0.000 1.106 23 F HN -0.051 nan 8.300 nan 0.000 0.538 24 Y N 2.303 122.660 120.300 0.095 0.000 2.712 24 Y HA 0.350 4.900 4.550 0.000 0.000 0.333 24 Y C 1.338 177.267 175.900 0.050 0.000 1.225 24 Y CA 1.163 59.285 58.100 0.035 0.000 1.499 24 Y CB -0.038 38.403 38.460 -0.031 0.000 1.288 24 Y HN 0.391 nan 8.280 nan 0.000 0.575 25 G N 3.162 111.857 108.800 -0.174 0.000 2.614 25 G HA2 -0.354 3.606 3.960 0.000 0.000 0.303 25 G HA3 -0.354 3.606 3.960 0.000 0.000 0.303 25 G C 0.782 175.637 174.900 -0.076 0.000 1.270 25 G CA 0.291 45.255 45.100 -0.227 0.000 0.988 25 G HN 0.895 nan 8.290 nan 0.000 0.551 26 c N -0.568 117.972 118.600 -0.100 0.000 3.230 26 c HA 0.457 5.028 4.570 0.000 0.000 0.300 26 c C 1.542 175.405 174.090 -0.378 0.000 1.292 26 c CA 0.746 56.961 56.329 -0.189 0.000 1.707 26 c CB -0.744 41.592 42.510 -0.290 0.000 2.181 26 c HN 0.639 nan 8.230 nan 0.000 0.655 27 H N -1.745 117.371 119.070 0.076 0.000 3.241 27 H HA 0.189 4.745 4.556 0.000 0.000 0.260 27 H C 0.381 175.771 175.328 0.104 0.000 1.084 27 H CA 0.072 56.168 56.048 0.080 0.000 1.203 27 H CB 0.224 30.020 29.762 0.056 0.000 1.524 27 H HN 0.315 nan 8.280 nan 0.000 0.521 28 c N 2.523 121.256 118.600 0.222 0.000 2.482 28 c HA 0.547 5.117 4.570 0.000 0.000 0.378 28 c C 1.402 175.556 174.090 0.106 0.000 1.284 28 c CA 0.555 56.998 56.329 0.190 0.000 1.826 28 c CB -0.360 42.288 42.510 0.230 0.000 2.473 28 c HN 0.854 nan 8.230 nan 0.000 0.562 29 G N 2.699 111.541 108.800 0.070 0.000 2.549 29 G HA2 -0.023 3.937 3.960 0.000 0.000 0.404 29 G HA3 -0.023 3.937 3.960 0.000 0.000 0.404 29 G C -0.710 174.224 174.900 0.057 0.000 1.292 29 G CA -0.639 44.462 45.100 0.002 0.000 0.935 29 G HN 0.841 nan 8.290 nan 0.000 0.512 30 V N 2.233 122.178 119.914 0.053 0.000 2.539 30 V HA 0.357 4.477 4.120 0.000 0.000 0.300 30 V C 1.930 178.075 176.094 0.085 0.000 1.019 30 V CA 2.233 64.582 62.300 0.080 0.000 1.160 30 V CB -0.137 31.739 31.823 0.088 0.000 0.901 30 V HN 2.811 nan 8.190 nan 0.000 0.481 31 G N 3.826 112.679 108.800 0.088 0.000 2.539 31 G HA2 0.325 4.285 3.960 0.000 0.000 0.256 31 G HA3 0.325 4.285 3.960 0.000 0.000 0.256 31 G C 0.323 175.277 174.900 0.091 0.000 1.233 31 G CA -0.441 44.709 45.100 0.084 0.000 0.936 31 G HN 2.509 nan 8.290 nan 0.000 0.571 32 G N -1.078 107.750 108.800 0.047 0.000 2.414 32 G HA2 0.627 4.587 3.960 0.000 0.000 0.213 32 G HA3 0.627 4.587 3.960 0.000 0.000 0.213 32 G C -0.583 174.247 174.900 -0.118 0.000 1.444 32 G CA 0.675 45.734 45.100 -0.068 0.000 1.076 32 G HN 1.751 nan 8.290 nan 0.000 0.638 33 R N 1.715 122.065 120.500 -0.249 0.000 2.919 33 R HA 0.924 5.264 4.340 0.000 0.000 0.260 33 R C 0.845 177.074 176.300 -0.119 0.000 1.067 33 R CA -0.117 55.931 56.100 -0.087 0.000 1.003 33 R CB 1.671 31.959 30.300 -0.020 0.000 1.192 33 R HN 2.398 nan 8.270 nan 0.000 0.488 34 G N 0.597 109.419 108.800 0.037 0.000 2.698 34 G HA2 -0.289 3.671 3.960 0.000 0.000 0.233 34 G HA3 -0.289 3.671 3.960 0.000 0.000 0.233 34 G C -0.623 174.373 174.900 0.160 0.000 1.352 34 G CA -0.074 45.064 45.100 0.064 0.000 0.879 34 G HN 0.830 nan 8.290 nan 0.000 0.567 35 S N 2.006 117.767 115.700 0.102 0.000 2.545 35 S HA 0.602 5.072 4.470 0.000 0.000 0.275 35 S C -1.483 173.178 174.600 0.103 0.000 1.299 35 S CA -0.291 57.969 58.200 0.101 0.000 1.048 35 S CB 0.952 64.173 63.200 0.035 0.000 0.938 35 S HN 0.705 nan 8.310 nan 0.000 0.496 36 P HA 0.147 nan 4.420 nan 0.000 0.268 36 P C 0.180 177.441 177.300 -0.065 0.000 1.205 36 P CA -0.361 62.797 63.100 0.095 0.000 0.771 36 P CB 0.610 32.328 31.700 0.029 0.000 0.858 37 K N 1.524 121.807 120.400 -0.196 0.000 2.062 37 K HA -0.026 4.295 4.320 0.000 0.000 0.205 37 K C 0.890 177.357 176.600 -0.223 0.000 1.051 37 K CA 1.597 57.621 56.287 -0.439 0.000 0.941 37 K CB -0.220 31.618 32.500 -1.104 0.000 0.719 37 K HN 0.710 nan 8.250 nan 0.000 0.440 38 D N -3.240 117.120 120.400 -0.067 0.000 2.946 38 D HA 0.223 4.863 4.640 0.000 0.000 0.337 38 D C 0.645 176.977 176.300 0.053 0.000 1.332 38 D CA -0.012 54.011 54.000 0.039 0.000 0.935 38 D CB -0.023 40.861 40.800 0.140 0.000 1.440 38 D HN -0.138 nan 8.370 nan 0.000 0.540 39 A N -0.274 122.584 122.820 0.063 0.000 1.908 39 A HA -0.102 4.218 4.320 0.000 0.000 0.218 39 A C 1.973 179.587 177.584 0.050 0.000 1.181 39 A CA 2.740 54.804 52.037 0.045 0.000 0.627 39 A CB -1.392 17.637 19.000 0.049 0.000 0.818 39 A HN 0.598 nan 8.150 nan 0.000 0.445 40 T N -0.356 114.235 114.554 0.061 0.000 2.746 40 T HA -0.131 4.219 4.350 0.000 0.000 0.267 40 T C 1.719 176.460 174.700 0.069 0.000 1.039 40 T CA 1.558 63.677 62.100 0.032 0.000 1.142 40 T CB -0.380 68.332 68.868 -0.260 0.000 0.866 40 T HN 0.522 nan 8.240 nan 0.000 0.444 41 D N 0.672 121.139 120.400 0.112 0.000 2.178 41 D HA -0.026 4.614 4.640 0.000 0.000 0.201 41 D C 2.283 178.644 176.300 0.101 0.000 0.980 41 D CA 0.796 54.900 54.000 0.174 0.000 0.842 41 D CB -0.097 40.797 40.800 0.157 0.000 0.948 41 D HN 0.218 nan 8.370 nan 0.000 0.472 42 R N -0.809 119.713 120.500 0.038 0.000 2.148 42 R HA -0.007 4.333 4.340 0.000 0.000 0.223 42 R C 2.318 178.590 176.300 -0.046 0.000 1.088 42 R CA 0.616 56.700 56.100 -0.026 0.000 0.985 42 R CB -0.137 30.145 30.300 -0.030 0.000 0.880 42 R HN 0.264 nan 8.270 nan 0.000 0.451 43 c N -0.727 117.852 118.600 -0.036 0.000 2.425 43 c HA -0.120 4.450 4.570 0.000 0.000 0.277 43 c C 2.735 176.748 174.090 -0.128 0.000 1.280 43 c CA 0.223 56.465 56.329 -0.145 0.000 1.744 43 c CB -0.764 41.581 42.510 -0.274 0.000 1.989 43 c HN 0.627 nan 8.230 nan 0.000 0.491 44 c N 0.426 119.034 118.600 0.013 0.000 2.446 44 c HA -0.068 4.502 4.570 0.000 0.000 0.277 44 c C 2.856 176.974 174.090 0.046 0.000 1.275 44 c CA 1.418 57.800 56.329 0.087 0.000 1.727 44 c CB -1.436 41.200 42.510 0.210 0.000 2.010 44 c HN 0.613 nan 8.230 nan 0.000 0.486 45 V N 0.659 120.549 119.914 -0.040 0.000 2.515 45 V HA -0.158 3.962 4.120 0.000 0.000 0.250 45 V C 2.074 178.106 176.094 -0.103 0.000 1.058 45 V CA 2.804 65.013 62.300 -0.152 0.000 1.064 45 V CB -1.129 30.453 31.823 -0.402 0.000 0.675 45 V HN 0.565 nan 8.190 nan 0.000 0.461 46 T N -0.348 114.154 114.554 -0.087 0.000 2.777 46 T HA -0.150 4.200 4.350 0.000 0.000 0.266 46 T C 1.819 176.474 174.700 -0.076 0.000 1.040 46 T CA 1.855 63.905 62.100 -0.084 0.000 1.141 46 T CB -0.575 68.239 68.868 -0.091 0.000 0.868 46 T HN 0.771 nan 8.240 nan 0.000 0.444 47 H N 1.072 120.036 119.070 -0.176 0.000 2.389 47 H HA -0.093 4.463 4.556 0.000 0.000 0.299 47 H C 1.645 176.837 175.328 -0.227 0.000 1.081 47 H CA 1.491 57.396 56.048 -0.238 0.000 1.345 47 H CB -0.003 29.584 29.762 -0.291 0.000 1.393 47 H HN 0.238 nan 8.280 nan 0.000 0.520 48 D N -0.060 120.264 120.400 -0.127 0.000 2.104 48 D HA -0.139 4.501 4.640 0.000 0.000 0.194 48 D C 2.507 178.761 176.300 -0.077 0.000 0.994 48 D CA 1.203 55.142 54.000 -0.101 0.000 0.830 48 D CB -0.636 40.165 40.800 0.001 0.000 0.959 48 D HN 0.334 nan 8.370 nan 0.000 0.452 49 c N -0.170 118.385 118.600 -0.075 0.000 2.425 49 c HA -0.105 4.465 4.570 0.000 0.000 0.277 49 c C 3.005 177.061 174.090 -0.058 0.000 1.280 49 c CA -0.044 56.252 56.329 -0.055 0.000 1.744 49 c CB -0.920 41.554 42.510 -0.060 0.000 1.989 49 c HN 0.496 nan 8.230 nan 0.000 0.491 50 c N -0.288 118.254 118.600 -0.097 0.000 2.432 50 c HA -0.136 4.434 4.570 0.000 0.000 0.277 50 c C 2.589 176.673 174.090 -0.011 0.000 1.249 50 c CA 1.019 57.297 56.329 -0.085 0.000 1.725 50 c CB -1.436 40.986 42.510 -0.148 0.000 2.028 50 c HN 0.656 nan 8.230 nan 0.000 0.477 51 Y N 1.045 121.164 120.300 -0.303 0.000 2.274 51 Y HA -0.097 4.453 4.550 0.000 0.000 0.290 51 Y C 2.501 178.321 175.900 -0.135 0.000 1.145 51 Y CA 1.606 59.561 58.100 -0.242 0.000 1.203 51 Y CB -0.707 37.596 38.460 -0.261 0.000 0.984 51 Y HN 0.398 nan 8.280 nan 0.000 0.533 52 K N -0.050 120.380 120.400 0.049 0.000 2.057 52 K HA -0.152 4.168 4.320 0.000 0.000 0.207 52 K C 2.174 178.765 176.600 -0.015 0.000 1.049 52 K CA 1.240 57.535 56.287 0.014 0.000 0.931 52 K CB -0.012 32.493 32.500 0.009 0.000 0.714 52 K HN 0.204 nan 8.250 nan 0.000 0.440 53 R N 0.283 120.766 120.500 -0.028 0.000 2.115 53 R HA -0.065 4.275 4.340 0.000 0.000 0.230 53 R C 2.244 178.512 176.300 -0.053 0.000 1.111 53 R CA 0.937 57.014 56.100 -0.039 0.000 0.976 53 R CB -0.210 30.064 30.300 -0.044 0.000 0.870 53 R HN 0.219 nan 8.270 nan 0.000 0.445 54 L N 0.492 121.669 121.223 -0.077 0.000 2.072 54 L HA -0.119 4.221 4.340 0.000 0.000 0.205 54 L C 2.161 178.976 176.870 -0.091 0.000 1.079 54 L CA 1.366 56.141 54.840 -0.108 0.000 0.752 54 L CB -0.404 41.539 42.059 -0.193 0.000 0.906 54 L HN 0.224 nan 8.230 nan 0.000 0.436 55 E N 0.635 120.787 120.200 -0.079 0.000 2.072 55 E HA -0.217 4.133 4.350 0.000 0.000 0.191 55 E C 2.489 179.071 176.600 -0.030 0.000 0.985 55 E CA 1.527 57.897 56.400 -0.050 0.000 0.801 55 E CB -0.088 29.596 29.700 -0.027 0.000 0.750 55 E HN 0.463 nan 8.360 nan 0.000 0.452 56 K N 1.475 121.859 120.400 -0.026 0.000 2.211 56 K HA -0.070 4.250 4.320 0.000 0.000 0.203 56 K C 1.872 178.459 176.600 -0.023 0.000 1.050 56 K CA 1.137 57.413 56.287 -0.019 0.000 0.945 56 K CB -0.541 31.949 32.500 -0.017 0.000 0.732 56 K HN -0.014 nan 8.250 nan 0.000 0.451 57 R N -1.356 119.124 120.500 -0.032 0.000 2.313 57 R HA 0.096 4.436 4.340 0.000 0.000 0.199 57 R C 1.049 177.331 176.300 -0.030 0.000 0.958 57 R CA 0.614 56.695 56.100 -0.032 0.000 1.047 57 R CB 0.043 30.319 30.300 -0.041 0.000 0.955 57 R HN 0.654 nan 8.270 nan 0.000 0.481 58 G N 0.230 109.012 108.800 -0.028 0.000 2.157 58 G HA2 -0.280 3.680 3.960 0.000 0.000 0.248 58 G HA3 -0.280 3.680 3.960 0.000 0.000 0.248 58 G C 0.251 175.134 174.900 -0.028 0.000 0.979 58 G CA 0.022 45.109 45.100 -0.023 0.000 0.650 58 G HN 0.338 nan 8.290 nan 0.000 0.529 59 c N 0.877 119.450 118.600 -0.046 0.000 2.534 59 c HA 0.702 5.272 4.570 0.000 0.000 0.385 59 c C 1.590 175.639 174.090 -0.067 0.000 1.264 59 c CA 0.208 56.502 56.329 -0.058 0.000 2.342 59 c CB 0.673 43.133 42.510 -0.083 0.000 2.564 59 c HN 0.822 nan 8.230 nan 0.000 0.603 60 G N 0.892 109.660 108.800 -0.053 0.000 2.537 60 G HA2 0.520 4.480 3.960 0.000 0.000 0.273 60 G HA3 0.520 4.480 3.960 0.000 0.000 0.273 60 G C 0.495 175.313 174.900 -0.136 0.000 1.189 60 G CA 0.545 45.620 45.100 -0.042 0.000 0.881 60 G HN 0.882 nan 8.290 nan 0.000 0.535 61 T N -1.889 112.564 114.554 -0.169 0.000 3.212 61 T HA 0.197 4.547 4.350 0.000 0.000 0.157 61 T C 1.778 176.318 174.700 -0.268 0.000 0.908 61 T CA 0.016 61.871 62.100 -0.408 0.000 0.954 61 T CB -0.107 68.344 68.868 -0.695 0.000 1.709 61 T HN 0.294 nan 8.240 nan 0.000 0.335 62 K N 0.696 120.934 120.400 -0.270 0.000 2.160 62 K HA 0.003 4.323 4.320 0.000 0.000 0.206 62 K C 0.812 177.025 176.600 -0.645 0.000 1.047 62 K CA 1.593 57.607 56.287 -0.455 0.000 0.930 62 K CB -0.334 31.702 32.500 -0.773 0.000 0.720 62 K HN 0.447 nan 8.250 nan 0.000 0.450 63 F N -0.224 119.746 119.950 0.034 0.000 2.698 63 F HA 0.210 4.737 4.527 0.000 0.000 0.304 63 F C -0.077 175.730 175.800 0.012 0.000 1.108 63 F CA -0.747 57.269 58.000 0.027 0.000 1.263 63 F CB 0.382 39.397 39.000 0.024 0.000 1.013 63 F HN -0.156 nan 8.300 nan 0.000 0.532 64 L N 1.707 122.989 121.223 0.099 0.000 2.276 64 L HA 0.531 4.871 4.340 0.000 0.000 0.286 64 L C 0.479 177.388 176.870 0.066 0.000 1.024 64 L CA -0.684 54.203 54.840 0.079 0.000 0.826 64 L CB 0.516 42.603 42.059 0.047 0.000 1.211 64 L HN 0.121 nan 8.230 nan 0.000 0.422 65 S N 3.999 119.726 115.700 0.046 0.000 2.614 65 S HA 0.652 5.122 4.470 0.000 0.000 0.265 65 S C -0.543 174.100 174.600 0.072 0.000 1.303 65 S CA -0.158 58.026 58.200 -0.026 0.000 1.000 65 S CB 0.940 64.130 63.200 -0.016 0.000 0.935 65 S HN 0.688 nan 8.310 nan 0.000 0.551 66 Y N -2.332 118.023 120.300 0.092 0.000 2.656 66 Y HA 0.718 5.268 4.550 0.000 0.000 0.334 66 Y C -1.284 174.709 175.900 0.155 0.000 1.179 66 Y CA -1.498 56.660 58.100 0.097 0.000 1.050 66 Y CB 0.707 39.212 38.460 0.075 0.000 1.308 66 Y HN 0.669 nan 8.280 nan 0.000 0.456 67 K N 1.817 122.476 120.400 0.432 0.000 2.156 67 K HA 0.733 5.053 4.320 0.000 0.000 0.254 67 K C -1.673 175.208 176.600 0.467 0.000 0.950 67 K CA -0.735 55.745 56.287 0.323 0.000 0.849 67 K CB 2.136 34.727 32.500 0.151 0.000 1.100 67 K HN 0.693 nan 8.250 nan 0.000 0.434 68 F N -1.684 118.379 119.950 0.188 0.000 2.665 68 F HA 0.491 5.018 4.527 0.000 0.000 0.308 68 F C -0.838 175.020 175.800 0.096 0.000 1.112 68 F CA -0.936 57.150 58.000 0.143 0.000 0.972 68 F CB 1.092 40.208 39.000 0.194 0.000 1.295 68 F HN 0.494 nan 8.300 nan 0.000 0.440 69 S N 1.849 117.597 115.700 0.080 0.000 2.704 69 S HA 0.819 5.289 4.470 0.000 0.000 0.305 69 S C -1.315 173.350 174.600 0.109 0.000 1.107 69 S CA -0.659 57.519 58.200 -0.035 0.000 0.993 69 S CB 1.994 65.198 63.200 0.007 0.000 1.110 69 S HN 1.176 nan 8.310 nan 0.000 0.534 70 N N -0.757 117.977 118.700 0.056 0.000 2.371 70 N HA 0.202 4.943 4.740 0.000 0.000 0.280 70 N C -1.805 173.742 175.510 0.063 0.000 1.084 70 N CA -0.526 52.593 53.050 0.117 0.000 0.892 70 N CB 1.889 40.489 38.487 0.188 0.000 1.653 70 N HN 0.524 nan 8.380 nan 0.000 0.480 71 S N 1.397 117.135 115.700 0.063 0.000 2.835 71 S HA 0.534 5.004 4.470 0.000 0.000 0.194 71 S C 0.876 175.502 174.600 0.043 0.000 1.364 71 S CA 0.616 58.841 58.200 0.041 0.000 1.167 71 S CB -1.415 61.805 63.200 0.034 0.000 1.223 71 S HN 1.173 nan 8.310 nan 0.000 0.512 72 G N 2.364 111.193 108.800 0.048 0.000 2.650 72 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 72 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 72 G C 0.787 175.724 174.900 0.062 0.000 1.263 72 G CA 0.130 45.258 45.100 0.046 0.000 0.960 72 G HN 0.795 nan 8.290 nan 0.000 0.548 73 S N 1.957 117.687 115.700 0.049 0.000 2.593 73 S HA 0.470 4.940 4.470 0.000 0.000 0.217 73 S C 1.261 175.892 174.600 0.052 0.000 0.966 73 S CA 1.480 59.710 58.200 0.050 0.000 0.914 73 S CB 0.005 63.225 63.200 0.033 0.000 0.776 73 S HN 1.248 nan 8.310 nan 0.000 0.523 74 R N 1.202 121.737 120.500 0.058 0.000 2.204 74 R HA 0.601 4.941 4.340 0.000 0.000 0.341 74 R C -0.582 175.772 176.300 0.090 0.000 1.035 74 R CA -0.445 55.688 56.100 0.055 0.000 0.887 74 R CB -0.770 29.554 30.300 0.041 0.000 1.114 74 R HN 0.169 nan 8.270 nan 0.000 0.473 75 I N 1.428 122.053 120.570 0.091 0.000 2.428 75 I HA 0.383 4.553 4.170 0.000 0.000 0.289 75 I C 0.406 176.594 176.117 0.119 0.000 1.019 75 I CA 0.013 61.405 61.300 0.152 0.000 1.351 75 I CB 2.427 40.470 38.000 0.072 0.000 1.412 75 I HN 0.607 nan 8.210 nan 0.000 0.513 76 T N 5.023 119.686 114.554 0.181 0.000 2.930 76 T HA 0.265 4.615 4.350 0.000 0.000 0.313 76 T C -0.603 174.190 174.700 0.155 0.000 1.019 76 T CA -0.361 61.809 62.100 0.117 0.000 1.004 76 T CB 0.410 69.329 68.868 0.085 0.000 0.987 76 T HN 0.503 nan 8.240 nan 0.000 0.456 77 c N 3.752 122.405 118.600 0.088 0.000 2.629 77 c HA 0.644 5.214 4.570 0.000 0.000 0.410 77 c C 1.537 175.670 174.090 0.072 0.000 1.339 77 c CA -0.609 55.767 56.329 0.079 0.000 1.810 77 c CB -1.245 41.239 42.510 -0.044 0.000 2.549 77 c HN 1.005 nan 8.230 nan 0.000 0.589 78 A N 3.662 126.544 122.820 0.103 0.000 2.272 78 A HA 0.586 4.907 4.320 0.000 0.000 0.275 78 A C 1.458 179.070 177.584 0.046 0.000 1.096 78 A CA 0.364 52.443 52.037 0.070 0.000 0.822 78 A CB -0.047 19.000 19.000 0.078 0.000 1.088 78 A HN 1.117 nan 8.150 nan 0.000 0.495 79 K N 0.275 120.694 120.400 0.033 0.000 2.005 79 K HA -0.239 4.081 4.320 0.000 0.000 0.229 79 K C 1.041 177.654 176.600 0.021 0.000 1.050 79 K CA 3.007 59.307 56.287 0.022 0.000 0.994 79 K CB -2.044 30.467 32.500 0.019 0.000 0.736 79 K HN 1.726 nan 8.250 nan 0.000 0.448 80 Q N 0.251 120.070 119.800 0.032 0.000 2.845 80 Q HA -0.170 4.170 4.340 0.000 0.000 0.268 80 Q C -0.425 175.586 176.000 0.018 0.000 1.658 80 Q CA 0.785 56.608 55.803 0.034 0.000 0.317 80 Q CB -1.268 27.506 28.738 0.060 0.000 1.699 80 Q HN 0.867 nan 8.270 nan 0.000 0.525 81 D N 0.253 120.665 120.400 0.019 0.000 2.362 81 D HA -0.019 4.621 4.640 0.000 0.000 0.238 81 D C 0.740 177.037 176.300 -0.005 0.000 1.212 81 D CA 0.448 54.452 54.000 0.007 0.000 0.902 81 D CB 0.965 41.770 40.800 0.009 0.000 1.180 81 D HN 0.633 nan 8.370 nan 0.000 0.445 82 S N 0.545 116.236 115.700 -0.013 0.000 2.368 82 S HA -0.242 4.228 4.470 0.000 0.000 0.226 82 S C 2.030 176.607 174.600 -0.038 0.000 1.044 82 S CA 1.699 59.884 58.200 -0.026 0.000 1.062 82 S CB -0.562 62.623 63.200 -0.025 0.000 0.931 82 S HN 0.680 nan 8.310 nan 0.000 0.440 83 c N 1.327 119.908 118.600 -0.032 0.000 2.432 83 c HA 0.011 4.581 4.570 0.000 0.000 0.277 83 c C 2.835 176.897 174.090 -0.047 0.000 1.249 83 c CA 0.960 57.262 56.329 -0.045 0.000 1.725 83 c CB -1.491 40.999 42.510 -0.033 0.000 2.028 83 c HN 0.625 nan 8.230 nan 0.000 0.477 84 R N 0.440 120.934 120.500 -0.010 0.000 2.075 84 R HA -0.115 4.225 4.340 0.000 0.000 0.232 84 R C 2.505 178.771 176.300 -0.057 0.000 1.126 84 R CA 1.587 57.703 56.100 0.027 0.000 0.963 84 R CB -0.554 29.801 30.300 0.092 0.000 0.858 84 R HN 0.545 nan 8.270 nan 0.000 0.435 85 S N 0.671 116.336 115.700 -0.058 0.000 2.368 85 S HA -0.199 4.271 4.470 0.000 0.000 0.224 85 S C 1.986 176.501 174.600 -0.143 0.000 1.029 85 S CA 1.227 59.371 58.200 -0.093 0.000 0.988 85 S CB 0.026 63.194 63.200 -0.053 0.000 0.838 85 S HN 0.301 nan 8.310 nan 0.000 0.462 86 Q N -0.342 119.386 119.800 -0.120 0.000 2.119 86 Q HA -0.073 4.267 4.340 0.000 0.000 0.201 86 Q C 2.172 178.068 176.000 -0.173 0.000 0.972 86 Q CA 1.483 57.209 55.803 -0.128 0.000 0.847 86 Q CB -0.217 28.460 28.738 -0.101 0.000 0.903 86 Q HN 0.542 nan 8.270 nan 0.000 0.433 87 L N -0.056 121.048 121.223 -0.198 0.000 2.027 87 L HA -0.165 4.175 4.340 0.000 0.000 0.206 87 L C 2.330 178.972 176.870 -0.380 0.000 1.074 87 L CA 1.725 56.424 54.840 -0.235 0.000 0.745 87 L CB -1.006 40.955 42.059 -0.162 0.000 0.898 87 L HN 0.356 nan 8.230 nan 0.000 0.433 88 c N 0.053 118.258 118.600 -0.657 0.000 2.413 88 c HA -0.138 4.432 4.570 0.000 0.000 0.277 88 c C 2.712 176.502 174.090 -0.500 0.000 1.265 88 c CA 1.070 56.778 56.329 -1.034 0.000 1.752 88 c CB -0.922 41.040 42.510 -0.913 0.000 1.998 88 c HN 0.616 nan 8.230 nan 0.000 0.489 89 E N -0.279 119.733 120.200 -0.314 0.000 2.150 89 E HA -0.132 4.218 4.350 0.000 0.000 0.193 89 E C 2.285 178.781 176.600 -0.173 0.000 0.985 89 E CA 1.316 57.595 56.400 -0.202 0.000 0.814 89 E CB -0.706 28.907 29.700 -0.146 0.000 0.752 89 E HN 0.756 nan 8.360 nan 0.000 0.466 90 c N 1.352 119.854 118.600 -0.163 0.000 2.432 90 c HA -0.125 4.445 4.570 0.000 0.000 0.277 90 c C 2.274 176.320 174.090 -0.073 0.000 1.249 90 c CA 0.743 57.012 56.329 -0.100 0.000 1.725 90 c CB -0.715 41.761 42.510 -0.056 0.000 2.028 90 c HN 0.396 nan 8.230 nan 0.000 0.477 91 D N 0.486 120.770 120.400 -0.194 0.000 2.117 91 D HA -0.132 4.508 4.640 0.000 0.000 0.197 91 D C 2.153 178.324 176.300 -0.214 0.000 0.987 91 D CA 1.063 54.801 54.000 -0.437 0.000 0.829 91 D CB -0.510 39.984 40.800 -0.510 0.000 0.961 91 D HN 0.521 nan 8.370 nan 0.000 0.460 92 K N 0.626 120.903 120.400 -0.204 0.000 2.097 92 K HA -0.101 4.219 4.320 0.000 0.000 0.206 92 K C 1.921 178.438 176.600 -0.137 0.000 1.049 92 K CA 1.274 57.467 56.287 -0.156 0.000 0.933 92 K CB -0.027 32.378 32.500 -0.159 0.000 0.717 92 K HN 0.046 nan 8.250 nan 0.000 0.442 93 A N 0.840 123.573 122.820 -0.144 0.000 1.930 93 A HA -0.032 4.288 4.320 0.000 0.000 0.217 93 A C 2.259 179.710 177.584 -0.222 0.000 1.175 93 A CA 1.622 53.571 52.037 -0.147 0.000 0.627 93 A CB -0.574 18.353 19.000 -0.122 0.000 0.815 93 A HN 0.481 nan 8.150 nan 0.000 0.443 94 A N -0.078 122.577 122.820 -0.275 0.000 1.872 94 A HA 0.257 4.577 4.320 0.000 0.000 0.214 94 A C 2.517 179.673 177.584 -0.713 0.000 1.187 94 A CA 1.798 53.490 52.037 -0.576 0.000 0.614 94 A CB -1.104 17.535 19.000 -0.602 0.000 0.826 94 A HN 1.026 nan 8.150 nan 0.000 0.442 95 A N -0.942 121.704 122.820 -0.291 0.000 1.917 95 A HA -0.147 4.173 4.320 0.000 0.000 0.219 95 A C 2.290 179.798 177.584 -0.126 0.000 1.182 95 A CA 2.474 54.435 52.037 -0.127 0.000 0.633 95 A CB -1.283 17.711 19.000 -0.010 0.000 0.819 95 A HN 0.425 nan 8.150 nan 0.000 0.448 96 T N -1.605 112.863 114.554 -0.144 0.000 2.904 96 T HA -0.134 4.216 4.350 0.000 0.000 0.267 96 T C 1.910 176.542 174.700 -0.112 0.000 1.059 96 T CA 1.259 63.301 62.100 -0.097 0.000 1.137 96 T CB -0.580 68.235 68.868 -0.087 0.000 0.879 96 T HN 0.627 nan 8.240 nan 0.000 0.467 97 c N 0.757 119.230 118.600 -0.212 0.000 2.457 97 c HA 0.011 4.581 4.570 0.000 0.000 0.278 97 c C 2.279 176.302 174.090 -0.111 0.000 1.309 97 c CA 0.134 56.343 56.329 -0.199 0.000 1.735 97 c CB -1.690 40.636 42.510 -0.306 0.000 1.992 97 c HN 0.467 nan 8.230 nan 0.000 0.493 98 F N 1.868 121.704 119.950 -0.191 0.000 2.146 98 F HA 0.047 4.574 4.527 0.000 0.000 0.298 98 F C 2.612 178.355 175.800 -0.096 0.000 1.096 98 F CA 1.250 59.100 58.000 -0.250 0.000 1.275 98 F CB -1.479 37.178 39.000 -0.572 0.000 1.008 98 F HN 0.268 nan 8.300 nan 0.000 0.480 99 A N 0.853 123.738 122.820 0.108 0.000 1.902 99 A HA -0.214 4.106 4.320 0.000 0.000 0.217 99 A C 2.312 179.928 177.584 0.053 0.000 1.181 99 A CA 1.878 53.956 52.037 0.067 0.000 0.623 99 A CB -0.774 18.245 19.000 0.032 0.000 0.818 99 A HN 0.484 nan 8.150 nan 0.000 0.443 100 R N -0.855 119.666 120.500 0.035 0.000 2.148 100 R HA 0.060 4.400 4.340 0.000 0.000 0.223 100 R C 0.543 176.872 176.300 0.049 0.000 1.088 100 R CA 1.411 57.528 56.100 0.028 0.000 0.985 100 R CB -0.373 29.930 30.300 0.006 0.000 0.880 100 R HN 0.358 nan 8.270 nan 0.000 0.451 101 N N 1.094 119.838 118.700 0.074 0.000 2.295 101 N HA 0.027 4.767 4.740 0.000 0.000 0.221 101 N C 0.409 176.006 175.510 0.146 0.000 1.129 101 N CA 0.083 53.191 53.050 0.097 0.000 0.836 101 N CB 0.699 39.242 38.487 0.094 0.000 1.040 101 N HN 0.339 nan 8.380 nan 0.000 0.494 102 K N 0.849 121.329 120.400 0.132 0.000 2.211 102 K HA -0.078 4.243 4.320 0.000 0.000 0.203 102 K C 1.742 178.419 176.600 0.128 0.000 1.050 102 K CA 1.215 57.585 56.287 0.138 0.000 0.945 102 K CB 0.192 32.732 32.500 0.067 0.000 0.732 102 K HN 0.234 nan 8.250 nan 0.000 0.451 103 T N -2.261 112.353 114.554 0.100 0.000 2.904 103 T HA -0.091 4.259 4.350 0.000 0.000 0.267 103 T C 1.739 176.504 174.700 0.109 0.000 1.059 103 T CA 1.486 63.637 62.100 0.084 0.000 1.137 103 T CB -0.350 68.553 68.868 0.058 0.000 0.879 103 T HN 0.233 nan 8.240 nan 0.000 0.467 104 T N -2.019 112.613 114.554 0.130 0.000 3.122 104 T HA 0.233 4.583 4.350 0.000 0.000 0.250 104 T C 0.299 175.112 174.700 0.188 0.000 1.067 104 T CA -0.834 61.346 62.100 0.133 0.000 0.966 104 T CB -0.921 68.013 68.868 0.109 0.000 1.002 104 T HN 0.429 nan 8.240 nan 0.000 0.542 105 Y N 3.052 123.406 120.300 0.090 0.000 2.717 105 Y HA 0.243 4.793 4.550 0.000 0.000 0.330 105 Y C 0.129 176.118 175.900 0.148 0.000 1.217 105 Y CA -0.325 57.848 58.100 0.122 0.000 1.506 105 Y CB 0.222 38.706 38.460 0.040 0.000 1.268 105 Y HN 0.142 nan 8.280 nan 0.000 0.561 106 N N 6.360 125.037 118.700 -0.039 0.000 2.524 106 N HA 0.078 4.818 4.740 0.000 0.000 0.261 106 N C 0.411 175.763 175.510 -0.263 0.000 0.998 106 N CA -0.355 52.639 53.050 -0.093 0.000 0.915 106 N CB 1.294 39.677 38.487 -0.173 0.000 1.187 106 N HN 0.851 nan 8.380 nan 0.000 0.507 107 K N 2.413 122.781 120.400 -0.054 0.000 2.442 107 K HA -0.175 4.145 4.320 0.000 0.000 0.199 107 K C 1.764 178.261 176.600 -0.172 0.000 1.044 107 K CA 1.531 57.803 56.287 -0.025 0.000 0.941 107 K CB 0.214 32.765 32.500 0.085 0.000 0.759 107 K HN 0.526 nan 8.250 nan 0.000 0.472 108 K N -0.192 120.015 120.400 -0.322 0.000 2.288 108 K HA -0.117 4.203 4.320 0.000 0.000 0.201 108 K C 1.266 177.665 176.600 -0.335 0.000 1.048 108 K CA 1.256 57.324 56.287 -0.363 0.000 0.956 108 K CB -0.497 31.677 32.500 -0.544 0.000 0.746 108 K HN 0.289 nan 8.250 nan 0.000 0.461 109 Y N 0.269 120.345 120.300 -0.373 0.000 2.458 109 Y HA 0.213 4.763 4.550 0.000 0.000 0.256 109 Y C 2.321 177.761 175.900 -0.768 0.000 1.159 109 Y CA -0.638 57.102 58.100 -0.601 0.000 1.261 109 Y CB -0.002 37.831 38.460 -1.045 0.000 1.119 109 Y HN 0.384 nan 8.280 nan 0.000 0.524 110 Q N 0.028 119.539 119.800 -0.481 0.000 2.045 110 Q HA -0.214 4.126 4.340 0.000 0.000 0.206 110 Q C -0.118 175.648 176.000 -0.391 0.000 0.991 110 Q CA 1.847 57.394 55.803 -0.428 0.000 0.851 110 Q CB -0.085 28.413 28.738 -0.400 0.000 0.911 110 Q HN 0.494 nan 8.270 nan 0.000 0.418 111 Y N -0.587 119.754 120.300 0.068 0.000 2.602 111 Y HA 0.216 4.766 4.550 0.000 0.000 0.373 111 Y C -1.252 174.693 175.900 0.075 0.000 0.960 111 Y CA -0.816 57.324 58.100 0.065 0.000 1.281 111 Y CB 0.005 38.439 38.460 -0.042 0.000 1.308 111 Y HN 0.104 nan 8.280 nan 0.000 0.595 112 Y N 1.012 121.362 120.300 0.084 0.000 2.436 112 Y HA 0.249 4.799 4.550 0.000 0.000 0.343 112 Y C 0.850 176.792 175.900 0.069 0.000 1.008 112 Y CA -0.270 57.878 58.100 0.081 0.000 1.241 112 Y CB 0.649 39.129 38.460 0.034 0.000 1.153 112 Y HN 0.206 nan 8.280 nan 0.000 0.521 113 S N 4.902 120.492 115.700 -0.184 0.000 2.516 113 S HA -0.008 4.462 4.470 0.000 0.000 0.282 113 S C 1.099 175.589 174.600 -0.184 0.000 1.286 113 S CA -0.578 57.494 58.200 -0.214 0.000 1.066 113 S CB 0.153 63.097 63.200 -0.426 0.000 0.884 113 S HN 0.854 nan 8.310 nan 0.000 0.491 114 N N 4.296 122.974 118.700 -0.037 0.000 2.348 114 N HA -0.128 4.612 4.740 0.000 0.000 0.185 114 N C 1.479 176.959 175.510 -0.049 0.000 1.019 114 N CA 1.130 54.186 53.050 0.011 0.000 0.880 114 N CB -0.169 38.327 38.487 0.015 0.000 0.965 114 N HN 0.786 nan 8.380 nan 0.000 0.437 115 K N -0.450 119.842 120.400 -0.179 0.000 2.519 115 K HA -0.070 4.250 4.320 0.000 0.000 0.196 115 K C 0.468 177.023 176.600 -0.076 0.000 1.041 115 K CA 1.167 57.358 56.287 -0.159 0.000 0.954 115 K CB -0.329 32.043 32.500 -0.214 0.000 0.774 115 K HN 0.485 nan 8.250 nan 0.000 0.480 116 H N -0.471 118.585 119.070 -0.023 0.000 2.549 116 H HA 0.220 4.776 4.556 0.000 0.000 0.279 116 H C -0.326 175.087 175.328 0.141 0.000 1.018 116 H CA -1.076 54.968 56.048 -0.005 0.000 1.175 116 H CB 0.419 30.063 29.762 -0.197 0.000 1.485 116 H HN 0.114 nan 8.280 nan 0.000 0.543 117 c N 3.100 121.829 118.600 0.215 0.000 2.285 117 c HA 0.470 5.040 4.570 0.000 0.000 0.335 117 c C 0.593 174.733 174.090 0.083 0.000 1.267 117 c CA -0.630 55.792 56.329 0.154 0.000 1.762 117 c CB -0.308 42.244 42.510 0.070 0.000 2.365 117 c HN 0.668 nan 8.230 nan 0.000 0.527 118 R N 2.616 123.160 120.500 0.073 0.000 2.846 118 R HA 0.880 5.220 4.340 0.000 0.000 0.263 118 R C -0.125 176.202 176.300 0.045 0.000 1.080 118 R CA -0.149 55.983 56.100 0.054 0.000 0.961 118 R CB 1.022 31.356 30.300 0.056 0.000 1.231 118 R HN 1.209 nan 8.270 nan 0.000 0.465 119 G N 0.054 108.878 108.800 0.040 0.000 2.592 119 G HA2 -0.136 3.824 3.960 0.000 0.000 0.684 119 G HA3 -0.136 3.824 3.960 0.000 0.000 0.684 119 G C -1.087 173.838 174.900 0.041 0.000 1.291 119 G CA -0.466 44.655 45.100 0.036 0.000 0.891 119 G HN 0.567 nan 8.290 nan 0.000 0.544 120 S N 0.936 116.657 115.700 0.035 0.000 2.481 120 S HA 0.456 4.926 4.470 0.000 0.000 0.282 120 S C 0.900 175.531 174.600 0.051 0.000 1.243 120 S CA 0.557 58.778 58.200 0.035 0.000 1.078 120 S CB 0.510 63.723 63.200 0.022 0.000 0.916 120 S HN 0.841 nan 8.310 nan 0.000 0.495 121 T N 6.530 121.122 114.554 0.064 0.000 2.901 121 T HA 0.228 4.578 4.350 0.000 0.000 0.301 121 T C -2.035 172.688 174.700 0.039 0.000 1.012 121 T CA -0.882 61.277 62.100 0.098 0.000 1.135 121 T CB 0.179 69.113 68.868 0.111 0.000 0.936 121 T HN 0.340 nan 8.240 nan 0.000 0.539 122 P HA 0.380 nan 4.420 nan 0.000 0.269 122 P C -0.135 177.141 177.300 -0.040 0.000 1.209 122 P CA -0.228 62.838 63.100 -0.058 0.000 0.776 122 P CB 0.372 31.980 31.700 -0.153 0.000 0.876 123 R N 1.316 121.797 120.500 -0.032 0.000 2.428 123 R HA 0.496 4.836 4.340 0.000 0.000 0.294 123 R C 0.110 176.390 176.300 -0.033 0.000 1.000 123 R CA -0.447 55.639 56.100 -0.022 0.000 0.960 123 R CB -0.324 29.967 30.300 -0.014 0.000 1.076 123 R HN 0.668 nan 8.270 nan 0.000 0.475 124 c N 0.000 118.584 118.600 -0.027 0.000 2.653 124 c HA 0.000 4.570 4.570 0.000 0.000 0.325 124 c CA 0.000 56.310 56.329 -0.032 0.000 1.963 124 c CB 0.000 42.494 42.510 -0.026 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568