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 3lje_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVPPDVDPRY QKFLRQHVDA DMSVQKcDRA MSIKKITAGT GNDcKEVNTF DATA SEQUENCE IQATKDRITT VcGDAGTPVN NLFKSNQPFP VVTcKLKSGN RRPNcQYRGT DATA SEQUENCE SSTRYIVLGc DKGWPVHYDE G 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 0.000 176.503 176.600 -0.161 0.000 0.988 1 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 1 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 2 V N 4.183 123.831 119.914 -0.444 0.000 2.509 2 V HA 0.322 4.442 4.120 -0.000 0.000 0.284 2 V C -2.034 173.814 176.094 -0.410 0.000 1.047 2 V CA -1.768 60.012 62.300 -0.866 0.000 0.952 2 V CB 1.229 32.296 31.823 -1.260 0.000 0.988 2 V HN 0.640 nan 8.190 nan 0.000 0.469 3 P HA 0.113 nan 4.420 nan 0.000 0.268 3 P C -1.965 175.256 177.300 -0.133 0.000 1.208 3 P CA -1.034 61.993 63.100 -0.123 0.000 0.777 3 P CB 0.151 31.830 31.700 -0.034 0.000 0.875 4 P HA -0.106 nan 4.420 nan 0.000 0.231 4 P C 0.401 177.679 177.300 -0.036 0.000 1.168 4 P CA 1.119 64.184 63.100 -0.058 0.000 0.779 4 P CB 0.111 31.789 31.700 -0.037 0.000 0.844 5 D N -0.416 119.968 120.400 -0.025 0.000 2.355 5 D HA -0.017 4.623 4.640 -0.000 0.000 0.218 5 D C 1.554 177.855 176.300 0.001 0.000 1.004 5 D CA 0.268 54.265 54.000 -0.005 0.000 0.880 5 D CB -0.425 40.379 40.800 0.005 0.000 0.911 5 D HN 0.089 nan 8.370 nan 0.000 0.528 6 V N 0.461 120.359 119.914 -0.027 0.000 3.048 6 V HA -0.082 4.038 4.120 -0.000 0.000 0.241 6 V C 1.972 178.057 176.094 -0.014 0.000 1.129 6 V CA 0.672 62.963 62.300 -0.015 0.000 1.128 6 V CB 0.083 31.870 31.823 -0.059 0.000 0.849 6 V HN 0.013 nan 8.190 nan 0.000 0.475 7 D N 0.780 121.131 120.400 -0.082 0.000 2.149 7 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 7 D C -0.488 175.861 176.300 0.080 0.000 1.001 7 D CA 2.189 56.176 54.000 -0.023 0.000 0.849 7 D CB -0.804 39.950 40.800 -0.076 0.000 0.939 7 D HN 0.318 nan 8.370 nan 0.000 0.449 8 P HA -0.093 nan 4.420 nan 0.000 0.215 8 P C 1.171 178.528 177.300 0.096 0.000 1.153 8 P CA 1.395 64.531 63.100 0.060 0.000 0.853 8 P CB 0.038 31.763 31.700 0.042 0.000 0.788 9 R N -2.093 118.481 120.500 0.123 0.000 2.090 9 R HA -0.129 4.211 4.340 -0.000 0.000 0.228 9 R C 2.442 178.890 176.300 0.246 0.000 1.110 9 R CA 1.119 57.320 56.100 0.168 0.000 0.973 9 R CB -0.867 29.527 30.300 0.158 0.000 0.869 9 R HN 0.247 nan 8.270 nan 0.000 0.440 10 Y N 1.794 122.152 120.300 0.097 0.000 2.200 10 Y HA -0.191 4.359 4.550 -0.000 0.000 0.290 10 Y C 2.222 178.230 175.900 0.180 0.000 1.137 10 Y CA 1.395 59.577 58.100 0.138 0.000 1.163 10 Y CB -0.049 38.418 38.460 0.013 0.000 0.988 10 Y HN -0.057 nan 8.280 nan 0.000 0.518 11 Q N 0.829 120.631 119.800 0.002 0.000 2.084 11 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 11 Q C 2.260 178.222 176.000 -0.065 0.000 0.978 11 Q CA 1.868 57.596 55.803 -0.124 0.000 0.844 11 Q CB -0.459 28.270 28.738 -0.016 0.000 0.898 11 Q HN 0.545 nan 8.270 nan 0.000 0.426 12 K N 0.053 120.469 120.400 0.028 0.000 2.097 12 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 12 K C 1.963 178.588 176.600 0.041 0.000 1.049 12 K CA 0.865 57.170 56.287 0.030 0.000 0.933 12 K CB -0.217 32.330 32.500 0.077 0.000 0.717 12 K HN 0.093 nan 8.250 nan 0.000 0.442 13 F N 1.561 121.507 119.950 -0.006 0.000 2.134 13 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 13 F C 1.567 177.348 175.800 -0.032 0.000 1.097 13 F CA 1.310 59.352 58.000 0.071 0.000 1.264 13 F CB -0.142 38.925 39.000 0.113 0.000 1.001 13 F HN -0.049 nan 8.300 nan 0.000 0.479 14 L N 0.202 121.363 121.223 -0.102 0.000 2.012 14 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 14 L C 2.741 179.485 176.870 -0.210 0.000 1.073 14 L CA 1.951 56.671 54.840 -0.200 0.000 0.748 14 L CB -0.849 41.080 42.059 -0.217 0.000 0.891 14 L HN 0.152 nan 8.230 nan 0.000 0.431 15 R N 0.204 120.603 120.500 -0.170 0.000 2.081 15 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 15 R C 2.183 178.372 176.300 -0.185 0.000 1.131 15 R CA 1.614 57.633 56.100 -0.134 0.000 0.960 15 R CB -0.054 30.187 30.300 -0.098 0.000 0.856 15 R HN 0.455 nan 8.270 nan 0.000 0.436 16 Q N -1.631 117.948 119.800 -0.369 0.000 2.354 16 Q HA -0.017 4.323 4.340 -0.000 0.000 0.203 16 Q C 0.601 175.897 176.000 -1.172 0.000 0.933 16 Q CA 0.612 56.003 55.803 -0.687 0.000 0.901 16 Q CB 0.653 28.858 28.738 -0.887 0.000 1.007 16 Q HN 0.552 nan 8.270 nan 0.000 0.495 17 H N -1.407 117.300 119.070 -0.605 0.000 3.398 17 H HA 0.282 4.838 4.556 -0.000 0.000 0.260 17 H C -0.658 174.360 175.328 -0.517 0.000 1.189 17 H CA 0.109 55.687 56.048 -0.784 0.000 1.145 17 H CB 1.307 30.383 29.762 -1.142 0.000 1.599 17 H HN -0.125 nan 8.280 nan 0.000 0.615 18 V N 2.225 122.011 119.914 -0.213 0.000 2.376 18 V HA 0.288 4.408 4.120 -0.000 0.000 0.287 18 V C -0.584 175.527 176.094 0.028 0.000 1.015 18 V CA -0.605 61.654 62.300 -0.070 0.000 0.834 18 V CB 2.424 34.211 31.823 -0.060 0.000 1.001 18 V HN 0.170 nan 8.190 nan 0.000 0.428 19 D N 3.768 124.202 120.400 0.057 0.000 2.312 19 D HA 0.372 5.012 4.640 -0.000 0.000 0.229 19 D C 0.640 176.933 176.300 -0.010 0.000 1.337 19 D CA 0.108 54.103 54.000 -0.009 0.000 0.964 19 D CB 1.841 42.568 40.800 -0.122 0.000 1.456 19 D HN 0.477 nan 8.370 nan 0.000 0.547 20 A N 2.938 125.761 122.820 0.005 0.000 2.024 20 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 20 A C 1.224 178.797 177.584 -0.018 0.000 1.164 20 A CA 1.542 53.586 52.037 0.011 0.000 0.643 20 A CB -0.051 18.961 19.000 0.019 0.000 0.806 20 A HN 0.612 nan 8.150 nan 0.000 0.451 21 D N -1.788 118.582 120.400 -0.049 0.000 2.368 21 D HA 0.181 4.821 4.640 -0.000 0.000 0.218 21 D C 0.605 176.845 176.300 -0.100 0.000 1.112 21 D CA -0.331 53.632 54.000 -0.063 0.000 0.834 21 D CB -0.192 40.570 40.800 -0.063 0.000 0.953 21 D HN 0.363 nan 8.370 nan 0.000 0.505 22 M N 2.499 122.023 119.600 -0.127 0.000 2.240 22 M HA 0.136 4.616 4.480 -0.000 0.000 0.317 22 M C -0.041 176.190 176.300 -0.116 0.000 1.087 22 M CA -0.044 55.139 55.300 -0.196 0.000 1.176 22 M CB 0.818 33.264 32.600 -0.258 0.000 1.439 22 M HN 0.069 nan 8.290 nan 0.000 0.452 23 S N 2.263 117.889 115.700 -0.122 0.000 2.596 23 S HA 0.505 4.975 4.470 -0.000 0.000 0.270 23 S C 0.456 175.026 174.600 -0.051 0.000 1.155 23 S CA -0.403 57.759 58.200 -0.063 0.000 0.827 23 S CB 0.517 63.684 63.200 -0.054 0.000 1.130 23 S HN 1.241 nan 8.310 nan 0.000 0.467 24 V N -0.252 119.652 119.914 -0.017 0.000 2.490 24 V HA -0.152 3.968 4.120 -0.000 0.000 0.250 24 V C 2.223 178.316 176.094 -0.002 0.000 1.061 24 V CA 1.859 64.160 62.300 0.003 0.000 1.064 24 V CB -1.451 30.383 31.823 0.017 0.000 0.670 24 V HN 0.894 nan 8.190 nan 0.000 0.461 25 Q N 1.165 120.956 119.800 -0.015 0.000 2.435 25 Q HA -0.063 4.277 4.340 -0.000 0.000 0.207 25 Q C 1.697 177.681 176.000 -0.027 0.000 0.956 25 Q CA 1.129 56.925 55.803 -0.012 0.000 0.917 25 Q CB -0.515 28.214 28.738 -0.015 0.000 0.997 25 Q HN 0.687 nan 8.270 nan 0.000 0.497 26 K N 0.120 120.484 120.400 -0.061 0.000 2.404 26 K HA 0.158 4.478 4.320 -0.000 0.000 0.194 26 K C 1.769 178.298 176.600 -0.118 0.000 1.023 26 K CA -0.007 56.221 56.287 -0.098 0.000 1.094 26 K CB 0.088 32.496 32.500 -0.154 0.000 0.841 26 K HN 0.105 nan 8.250 nan 0.000 0.523 27 c N 1.924 120.483 118.600 -0.070 0.000 2.376 27 c HA -0.189 4.381 4.570 -0.000 0.000 0.275 27 c C 2.104 176.153 174.090 -0.069 0.000 1.200 27 c CA 1.250 57.537 56.329 -0.070 0.000 1.756 27 c CB -0.548 41.985 42.510 0.037 0.000 2.050 27 c HN 0.538 nan 8.230 nan 0.000 0.460 28 D N 0.186 120.617 120.400 0.051 0.000 2.104 28 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 28 D C 2.330 178.641 176.300 0.018 0.000 0.994 28 D CA 1.387 55.455 54.000 0.113 0.000 0.830 28 D CB -0.518 40.355 40.800 0.122 0.000 0.959 28 D HN 0.670 nan 8.370 nan 0.000 0.452 29 R N 0.905 121.389 120.500 -0.026 0.000 2.092 29 R HA 0.132 4.472 4.340 -0.000 0.000 0.231 29 R C 2.199 178.445 176.300 -0.091 0.000 1.119 29 R CA 1.311 57.382 56.100 -0.048 0.000 0.970 29 R CB -0.475 29.791 30.300 -0.056 0.000 0.864 29 R HN 0.077 nan 8.270 nan 0.000 0.440 30 A N 1.988 124.712 122.820 -0.161 0.000 1.877 30 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 30 A C 2.293 179.807 177.584 -0.117 0.000 1.186 30 A CA 1.363 53.255 52.037 -0.241 0.000 0.620 30 A CB -0.327 18.347 19.000 -0.544 0.000 0.822 30 A HN 0.185 nan 8.150 nan 0.000 0.443 31 M N -0.218 119.321 119.600 -0.102 0.000 2.159 31 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 31 M C 2.442 178.728 176.300 -0.023 0.000 1.063 31 M CA 1.855 57.106 55.300 -0.082 0.000 1.110 31 M CB -1.502 30.918 32.600 -0.300 0.000 1.374 31 M HN 0.560 nan 8.290 nan 0.000 0.411 32 S N 0.483 116.176 115.700 -0.011 0.000 2.335 32 S HA -0.025 4.445 4.470 -0.000 0.000 0.217 32 S C 1.937 176.530 174.600 -0.012 0.000 1.032 32 S CA 0.736 58.941 58.200 0.008 0.000 0.985 32 S CB -0.177 63.033 63.200 0.017 0.000 0.896 32 S HN 0.458 nan 8.310 nan 0.000 0.445 33 I N 0.666 121.217 120.570 -0.031 0.000 2.493 33 I HA -0.055 4.115 4.170 -0.000 0.000 0.254 33 I C 1.427 177.523 176.117 -0.035 0.000 1.160 33 I CA 1.203 62.482 61.300 -0.036 0.000 1.445 33 I CB -0.083 37.886 38.000 -0.052 0.000 1.086 33 I HN 0.274 nan 8.210 nan 0.000 0.433 34 K N 0.939 121.317 120.400 -0.036 0.000 2.444 34 K HA 0.080 4.400 4.320 -0.000 0.000 0.193 34 K C 0.037 176.622 176.600 -0.025 0.000 1.024 34 K CA -0.023 56.246 56.287 -0.030 0.000 1.077 34 K CB 0.186 32.681 32.500 -0.010 0.000 0.833 34 K HN 0.126 nan 8.250 nan 0.000 0.517 35 K N 1.098 121.488 120.400 -0.017 0.000 3.148 35 K HA -0.187 4.133 4.320 -0.000 0.000 0.267 35 K C -0.742 175.849 176.600 -0.015 0.000 0.996 35 K CA 0.563 56.844 56.287 -0.010 0.000 0.737 35 K CB -1.798 30.696 32.500 -0.010 0.000 1.308 35 K HN 0.300 nan 8.250 nan 0.000 0.470 36 I N 1.791 122.349 120.570 -0.020 0.000 2.291 36 I HA 0.058 4.228 4.170 -0.000 0.000 0.292 36 I C 1.154 177.267 176.117 -0.006 0.000 1.064 36 I CA -0.191 61.083 61.300 -0.043 0.000 1.269 36 I CB 0.838 38.783 38.000 -0.092 0.000 1.418 36 I HN 0.220 nan 8.210 nan 0.000 0.485 37 T N 2.440 116.998 114.554 0.007 0.000 2.905 37 T HA 0.734 5.084 4.350 -0.000 0.000 0.283 37 T C -0.048 174.673 174.700 0.036 0.000 1.031 37 T CA -1.022 61.099 62.100 0.034 0.000 1.002 37 T CB 1.745 70.632 68.868 0.031 0.000 1.200 37 T HN 0.480 nan 8.240 nan 0.000 0.560 38 A N 0.597 123.444 122.820 0.046 0.000 2.350 38 A HA 0.605 4.925 4.320 -0.000 0.000 0.293 38 A C 1.231 178.838 177.584 0.038 0.000 1.231 38 A CA -0.109 51.956 52.037 0.046 0.000 0.883 38 A CB -1.359 17.669 19.000 0.048 0.000 1.133 38 A HN 1.919 nan 8.150 nan 0.000 0.533 39 G N 3.415 112.239 108.800 0.040 0.000 2.632 39 G HA2 0.134 4.094 3.960 -0.000 0.000 0.333 39 G HA3 0.134 4.094 3.960 -0.000 0.000 0.333 39 G C 0.503 175.421 174.900 0.030 0.000 0.136 39 G CA 1.109 46.232 45.100 0.038 0.000 1.181 39 G HN 1.963 nan 8.290 nan 0.000 0.530 40 T N -0.819 113.751 114.554 0.026 0.000 0.542 40 T HA 0.358 4.708 4.350 -0.000 0.000 0.774 40 T C 1.480 176.192 174.700 0.020 0.000 0.992 40 T CA 1.870 63.983 62.100 0.021 0.000 4.076 40 T CB -0.738 68.143 68.868 0.021 0.000 2.303 40 T HN 3.023 nan 8.240 nan 0.000 0.398 41 G N 3.295 112.106 108.800 0.017 0.000 2.725 41 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.220 41 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.220 41 G C 0.026 174.938 174.900 0.019 0.000 1.357 41 G CA 0.252 45.362 45.100 0.017 0.000 0.866 41 G HN 0.945 nan 8.290 nan 0.000 0.548 42 N N 1.008 119.720 118.700 0.020 0.000 2.282 42 N HA 0.127 4.867 4.740 -0.000 0.000 0.240 42 N C -0.548 174.978 175.510 0.028 0.000 1.182 42 N CA -0.152 52.912 53.050 0.023 0.000 0.874 42 N CB 0.427 38.925 38.487 0.019 0.000 1.126 42 N HN 0.524 nan 8.380 nan 0.000 0.516 43 D N 0.862 121.279 120.400 0.029 0.000 2.362 43 D HA 0.058 4.698 4.640 -0.000 0.000 0.242 43 D C 0.498 176.827 176.300 0.048 0.000 1.132 43 D CA 0.101 54.119 54.000 0.031 0.000 0.907 43 D CB 1.386 42.203 40.800 0.027 0.000 1.195 43 D HN 0.042 nan 8.370 nan 0.000 0.429 44 c N 1.742 120.372 118.600 0.050 0.000 2.629 44 c HA 0.090 4.660 4.570 -0.000 0.000 0.410 44 c C 1.061 175.215 174.090 0.107 0.000 1.339 44 c CA -0.549 55.833 56.329 0.088 0.000 1.810 44 c CB -0.778 41.748 42.510 0.027 0.000 2.549 44 c HN 0.424 nan 8.230 nan 0.000 0.589 45 K N 3.006 123.505 120.400 0.164 0.000 2.368 45 K HA 0.038 4.358 4.320 -0.000 0.000 0.282 45 K C 1.150 177.874 176.600 0.206 0.000 1.035 45 K CA -0.080 56.293 56.287 0.142 0.000 0.973 45 K CB 0.538 33.097 32.500 0.099 0.000 0.957 45 K HN 0.652 nan 8.250 nan 0.000 0.474 46 E N 1.461 121.740 120.200 0.132 0.000 2.072 46 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 46 E C 0.595 177.302 176.600 0.179 0.000 0.985 46 E CA 1.126 57.599 56.400 0.122 0.000 0.801 46 E CB 0.016 29.759 29.700 0.073 0.000 0.750 46 E HN 0.471 nan 8.360 nan 0.000 0.452 47 V N -0.618 119.383 119.914 0.145 0.000 2.777 47 V HA 0.658 4.778 4.120 -0.000 0.000 0.306 47 V C -1.515 174.607 176.094 0.047 0.000 1.112 47 V CA -1.025 61.345 62.300 0.117 0.000 0.917 47 V CB 2.072 33.953 31.823 0.097 0.000 1.018 47 V HN 0.087 nan 8.190 nan 0.000 0.426 48 N N 2.299 120.974 118.700 -0.040 0.000 2.503 48 N HA 0.630 5.370 4.740 -0.000 0.000 0.287 48 N C -0.977 174.330 175.510 -0.339 0.000 1.096 48 N CA -0.171 52.761 53.050 -0.197 0.000 0.936 48 N CB 2.502 40.768 38.487 -0.368 0.000 1.570 48 N HN 0.893 nan 8.380 nan 0.000 0.504 49 T N 2.950 117.297 114.554 -0.344 0.000 2.837 49 T HA 0.448 4.798 4.350 -0.000 0.000 0.285 49 T C -0.781 173.502 174.700 -0.694 0.000 0.984 49 T CA -0.008 61.836 62.100 -0.426 0.000 1.049 49 T CB 0.222 68.846 68.868 -0.408 0.000 0.947 49 T HN 0.253 nan 8.240 nan 0.000 0.472 50 F N 2.299 122.113 119.950 -0.227 0.000 2.411 50 F HA 0.497 5.024 4.527 0.000 0.000 0.352 50 F C 0.447 176.136 175.800 -0.186 0.000 1.123 50 F CA -1.100 56.764 58.000 -0.227 0.000 1.044 50 F CB 0.631 39.524 39.000 -0.177 0.000 1.135 50 F HN 0.350 nan 8.300 nan 0.000 0.461 51 I N 3.401 123.940 120.570 -0.052 0.000 2.416 51 I HA 0.124 4.294 4.170 -0.000 0.000 0.288 51 I C 0.184 176.363 176.117 0.103 0.000 1.051 51 I CA -0.270 61.043 61.300 0.022 0.000 1.375 51 I CB 0.851 38.856 38.000 0.009 0.000 1.407 51 I HN 0.543 nan 8.210 nan 0.000 0.516 52 Q N 6.270 126.145 119.800 0.126 0.000 3.181 52 Q HA 0.514 4.854 4.340 -0.000 0.000 0.293 52 Q C -0.298 175.773 176.000 0.118 0.000 1.406 52 Q CA -0.278 55.582 55.803 0.094 0.000 1.026 52 Q CB 0.407 29.180 28.738 0.059 0.000 1.630 52 Q HN 0.764 nan 8.270 nan 0.000 0.553 53 A N 0.281 123.189 122.820 0.146 0.000 2.581 53 A HA 0.653 4.973 4.320 -0.000 0.000 0.290 53 A C -0.249 177.423 177.584 0.147 0.000 1.119 53 A CA -0.851 51.286 52.037 0.167 0.000 0.670 53 A CB 0.921 20.113 19.000 0.319 0.000 1.280 53 A HN 0.354 nan 8.150 nan 0.000 0.425 54 T N -0.955 113.685 114.554 0.142 0.000 2.868 54 T HA 0.334 4.684 4.350 -0.000 0.000 0.292 54 T C 1.028 175.836 174.700 0.179 0.000 1.028 54 T CA 0.231 62.410 62.100 0.131 0.000 1.059 54 T CB 0.862 69.795 68.868 0.109 0.000 0.991 54 T HN 0.885 nan 8.240 nan 0.000 0.531 55 K N 1.019 121.526 120.400 0.178 0.000 2.097 55 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 55 K C 1.091 177.847 176.600 0.259 0.000 1.049 55 K CA 1.506 57.941 56.287 0.247 0.000 0.933 55 K CB -0.357 32.300 32.500 0.261 0.000 0.717 55 K HN 0.487 nan 8.250 nan 0.000 0.442 56 D N 1.141 121.664 120.400 0.205 0.000 2.117 56 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 56 D C 2.058 178.447 176.300 0.148 0.000 0.987 56 D CA 1.114 55.214 54.000 0.167 0.000 0.829 56 D CB -0.131 40.743 40.800 0.123 0.000 0.961 56 D HN 0.287 nan 8.370 nan 0.000 0.460 57 R N 0.161 120.763 120.500 0.170 0.000 2.075 57 R HA 0.014 4.354 4.340 -0.000 0.000 0.232 57 R C 2.385 178.858 176.300 0.289 0.000 1.126 57 R CA 0.640 56.860 56.100 0.199 0.000 0.963 57 R CB -0.178 30.238 30.300 0.193 0.000 0.858 57 R HN 0.147 nan 8.270 nan 0.000 0.435 58 I N 0.012 120.764 120.570 0.303 0.000 2.286 58 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 58 I C 1.857 178.054 176.117 0.133 0.000 1.115 58 I CA 1.368 62.803 61.300 0.226 0.000 1.392 58 I CB -0.248 37.909 38.000 0.262 0.000 1.065 58 I HN 0.209 nan 8.210 nan 0.000 0.418 59 T N 0.019 114.660 114.554 0.145 0.000 2.881 59 T HA -0.170 4.180 4.350 -0.000 0.000 0.270 59 T C 1.938 176.603 174.700 -0.059 0.000 1.068 59 T CA 1.897 64.016 62.100 0.031 0.000 1.131 59 T CB -0.508 68.392 68.868 0.054 0.000 0.871 59 T HN 0.586 nan 8.240 nan 0.000 0.479 60 T N 0.407 114.967 114.554 0.011 0.000 2.897 60 T HA -0.073 4.277 4.350 -0.000 0.000 0.271 60 T C 1.935 176.634 174.700 -0.002 0.000 1.084 60 T CA 0.729 62.826 62.100 -0.005 0.000 1.123 60 T CB -0.830 68.074 68.868 0.060 0.000 0.865 60 T HN 0.242 nan 8.240 nan 0.000 0.496 61 V N 0.623 120.551 119.914 0.023 0.000 2.594 61 V HA -0.125 3.995 4.120 -0.000 0.000 0.253 61 V C 2.735 178.788 176.094 -0.068 0.000 1.069 61 V CA 1.258 63.570 62.300 0.019 0.000 1.082 61 V CB -0.804 31.013 31.823 -0.009 0.000 0.680 61 V HN 0.669 nan 8.190 nan 0.000 0.469 62 c N 0.049 118.541 118.600 -0.179 0.000 2.626 62 c HA 0.476 5.046 4.570 -0.000 0.000 0.266 62 c C 1.674 175.520 174.090 -0.407 0.000 1.317 62 c CA 0.070 56.166 56.329 -0.387 0.000 1.716 62 c CB -1.561 40.725 42.510 -0.373 0.000 1.819 62 c HN 0.668 nan 8.230 nan 0.000 0.578 63 G N 0.006 108.655 108.800 -0.252 0.000 3.392 63 G HA2 0.187 4.147 3.960 -0.000 0.000 0.185 63 G HA3 0.187 4.147 3.960 -0.000 0.000 0.185 63 G C 0.313 175.139 174.900 -0.122 0.000 1.206 63 G CA 0.296 45.266 45.100 -0.216 0.000 0.776 63 G HN 0.165 nan 8.290 nan 0.000 0.697 64 D N -0.040 120.311 120.400 -0.082 0.000 2.221 64 D HA 0.041 4.681 4.640 -0.000 0.000 0.204 64 D C 2.120 178.423 176.300 0.004 0.000 0.982 64 D CA 1.508 55.486 54.000 -0.036 0.000 0.857 64 D CB -0.048 40.734 40.800 -0.031 0.000 0.934 64 D HN 0.328 nan 8.370 nan 0.000 0.475 65 A N -0.710 122.124 122.820 0.024 0.000 2.415 65 A HA 0.570 4.890 4.320 -0.000 0.000 0.248 65 A C 0.859 178.506 177.584 0.105 0.000 1.299 65 A CA 0.198 52.279 52.037 0.072 0.000 0.899 65 A CB 0.051 19.112 19.000 0.102 0.000 0.997 65 A HN 0.238 nan 8.150 nan 0.000 0.506 66 G N -0.984 107.868 108.800 0.087 0.000 2.600 66 G HA2 0.559 4.519 3.960 -0.000 0.000 0.303 66 G HA3 0.559 4.519 3.960 -0.000 0.000 0.303 66 G C -0.401 174.599 174.900 0.167 0.000 1.253 66 G CA 0.095 45.281 45.100 0.144 0.000 0.974 66 G HN 0.512 nan 8.290 nan 0.000 0.483 67 T N -1.382 113.281 114.554 0.183 0.000 2.893 67 T HA 0.726 5.076 4.350 -0.000 0.000 0.291 67 T C -3.132 171.630 174.700 0.103 0.000 1.028 67 T CA -1.987 60.195 62.100 0.136 0.000 0.995 67 T CB 2.466 71.372 68.868 0.063 0.000 1.051 67 T HN 0.244 nan 8.240 nan 0.000 0.470 68 P HA 0.400 nan 4.420 nan 0.000 0.276 68 P C -0.980 176.180 177.300 -0.234 0.000 1.235 68 P CA -0.503 62.450 63.100 -0.245 0.000 0.772 68 P CB 1.006 32.612 31.700 -0.157 0.000 0.871 69 V N 4.798 124.516 119.914 -0.327 0.000 2.462 69 V HA 0.393 4.513 4.120 -0.000 0.000 0.288 69 V C -0.165 175.787 176.094 -0.237 0.000 1.020 69 V CA -0.248 61.925 62.300 -0.211 0.000 0.857 69 V CB 0.223 31.956 31.823 -0.151 0.000 1.013 69 V HN 0.613 nan 8.190 nan 0.000 0.431 70 N N 4.985 123.574 118.700 -0.185 0.000 1.258 70 N HA -0.240 4.500 4.740 -0.000 0.000 0.141 70 N C 0.546 175.922 175.510 -0.222 0.000 0.811 70 N CA 1.908 54.861 53.050 -0.160 0.000 0.960 70 N CB -0.790 37.621 38.487 -0.126 0.000 1.205 70 N HN 0.786 nan 8.380 nan 0.000 0.527 71 N N 1.252 119.828 118.700 -0.207 0.000 2.270 71 N HA 0.268 5.008 4.740 -0.000 0.000 0.198 71 N C 0.219 175.516 175.510 -0.355 0.000 1.117 71 N CA 0.255 53.170 53.050 -0.225 0.000 0.845 71 N CB 0.510 38.929 38.487 -0.114 0.000 0.980 71 N HN 0.342 nan 8.380 nan 0.000 0.486 72 L N -0.924 120.033 121.223 -0.443 0.000 2.585 72 L HA 0.580 4.920 4.340 -0.000 0.000 0.260 72 L C -0.789 175.495 176.870 -0.977 0.000 1.085 72 L CA -0.818 53.756 54.840 -0.444 0.000 0.913 72 L CB 0.582 42.542 42.059 -0.164 0.000 1.638 72 L HN -0.212 nan 8.230 nan 0.000 0.531 73 F N -0.024 119.903 119.950 -0.038 0.000 2.573 73 F HA 0.442 4.969 4.527 -0.000 0.000 0.316 73 F C -0.239 175.542 175.800 -0.032 0.000 1.148 73 F CA -0.651 57.328 58.000 -0.035 0.000 0.940 73 F CB 1.836 40.810 39.000 -0.043 0.000 1.214 73 F HN 0.146 nan 8.300 nan 0.000 0.448 74 K N 2.000 122.460 120.400 0.100 0.000 2.182 74 K HA 0.612 4.932 4.320 -0.000 0.000 0.262 74 K C -0.102 176.593 176.600 0.158 0.000 0.957 74 K CA -0.584 55.756 56.287 0.088 0.000 0.842 74 K CB 1.331 33.854 32.500 0.038 0.000 1.099 74 K HN 0.747 nan 8.250 nan 0.000 0.438 75 S N 2.003 117.817 115.700 0.190 0.000 2.576 75 S HA -0.036 4.434 4.470 -0.000 0.000 0.272 75 S C 0.669 175.483 174.600 0.355 0.000 1.352 75 S CA -0.179 58.184 58.200 0.271 0.000 1.021 75 S CB 0.534 63.938 63.200 0.341 0.000 0.887 75 S HN 0.834 nan 8.310 nan 0.000 0.542 76 N N 0.180 119.067 118.700 0.312 0.000 2.322 76 N HA 0.050 4.790 4.740 -0.000 0.000 0.194 76 N C -0.006 175.738 175.510 0.389 0.000 1.126 76 N CA -0.243 52.975 53.050 0.279 0.000 0.845 76 N CB -0.317 38.273 38.487 0.172 0.000 0.976 76 N HN 0.897 nan 8.380 nan 0.000 0.475 77 Q N -2.342 117.692 119.800 0.391 0.000 2.578 77 Q HA 0.514 4.854 4.340 -0.000 0.000 0.284 77 Q C -3.405 172.422 176.000 -0.289 0.000 0.960 77 Q CA -1.975 53.898 55.803 0.116 0.000 0.809 77 Q CB 1.276 30.026 28.738 0.019 0.000 1.462 77 Q HN -0.156 nan 8.270 nan 0.000 0.392 78 P HA 0.147 nan 4.420 nan 0.000 0.268 78 P C -1.281 175.960 177.300 -0.099 0.000 1.208 78 P CA 0.211 63.002 63.100 -0.515 0.000 0.777 78 P CB 0.243 31.706 31.700 -0.395 0.000 0.875 79 F N 2.090 121.951 119.950 -0.149 0.000 2.561 79 F HA 0.460 4.987 4.527 0.000 0.000 0.321 79 F C -2.000 173.782 175.800 -0.030 0.000 1.065 79 F CA -2.432 55.541 58.000 -0.046 0.000 0.934 79 F CB 1.556 40.570 39.000 0.024 0.000 1.215 79 F HN 0.186 nan 8.300 nan 0.000 0.471 80 P HA 0.335 nan 4.420 nan 0.000 0.281 80 P C -1.236 176.140 177.300 0.126 0.000 1.252 80 P CA -0.151 63.001 63.100 0.088 0.000 0.778 80 P CB 1.305 33.027 31.700 0.037 0.000 0.895 81 V N 1.206 121.176 119.914 0.094 0.000 3.114 81 V HA 0.671 4.791 4.120 -0.000 0.000 0.308 81 V C -1.032 175.102 176.094 0.067 0.000 1.168 81 V CA -1.075 61.274 62.300 0.080 0.000 1.015 81 V CB 2.244 34.108 31.823 0.069 0.000 1.050 81 V HN 0.201 nan 8.190 nan 0.000 0.433 82 V N 1.995 121.957 119.914 0.079 0.000 2.407 82 V HA 0.545 4.665 4.120 -0.000 0.000 0.291 82 V C 0.200 176.357 176.094 0.105 0.000 1.018 82 V CA -0.022 62.331 62.300 0.089 0.000 0.842 82 V CB 1.862 33.737 31.823 0.087 0.000 0.996 82 V HN 1.096 nan 8.190 nan 0.000 0.426 83 T N 4.339 118.939 114.554 0.078 0.000 2.767 83 T HA 0.311 4.661 4.350 -0.000 0.000 0.288 83 T C -0.206 174.548 174.700 0.089 0.000 0.963 83 T CA -0.190 61.948 62.100 0.063 0.000 1.019 83 T CB 0.602 69.508 68.868 0.063 0.000 0.923 83 T HN 0.686 nan 8.240 nan 0.000 0.468 84 c N 4.913 123.561 118.600 0.080 0.000 2.273 84 c HA 0.506 5.076 4.570 -0.000 0.000 0.328 84 c C 0.462 174.686 174.090 0.223 0.000 1.275 84 c CA -1.035 55.364 56.329 0.117 0.000 1.704 84 c CB -0.522 41.962 42.510 -0.044 0.000 2.326 84 c HN 0.793 nan 8.230 nan 0.000 0.517 85 K N 2.531 123.112 120.400 0.302 0.000 2.292 85 K HA 0.512 4.832 4.320 -0.000 0.000 0.257 85 K C -0.766 175.970 176.600 0.227 0.000 0.940 85 K CA -0.742 55.701 56.287 0.261 0.000 0.811 85 K CB 1.836 34.413 32.500 0.129 0.000 1.120 85 K HN 0.457 nan 8.250 nan 0.000 0.428 86 L N 3.109 124.377 121.223 0.076 0.000 2.462 86 L HA 0.011 4.351 4.340 -0.000 0.000 0.272 86 L C 0.910 177.671 176.870 -0.182 0.000 1.166 86 L CA 0.689 55.329 54.840 -0.334 0.000 0.880 86 L CB 0.522 42.430 42.059 -0.251 0.000 1.142 86 L HN 0.580 nan 8.230 nan 0.000 0.473 87 K N 2.063 122.331 120.400 -0.219 0.000 2.190 87 K HA 0.275 4.595 4.320 -0.000 0.000 0.202 87 K C -0.024 176.507 176.600 -0.116 0.000 1.045 87 K CA 0.976 57.198 56.287 -0.109 0.000 0.976 87 K CB 0.382 32.838 32.500 -0.073 0.000 0.849 87 K HN 0.830 nan 8.250 nan 0.000 0.468 88 S N -2.045 113.559 115.700 -0.160 0.000 2.625 88 S HA 0.762 5.232 4.470 -0.000 0.000 0.271 88 S C -0.368 174.153 174.600 -0.131 0.000 1.161 88 S CA -0.447 57.684 58.200 -0.116 0.000 0.820 88 S CB 1.329 64.485 63.200 -0.073 0.000 1.137 88 S HN 0.606 nan 8.310 nan 0.000 0.470 89 G N 0.964 109.714 108.800 -0.083 0.000 2.650 89 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.686 89 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.686 89 G C -0.514 174.354 174.900 -0.054 0.000 1.205 89 G CA -0.118 44.943 45.100 -0.065 0.000 0.781 89 G HN 0.844 nan 8.290 nan 0.000 0.648 90 N N -0.217 118.465 118.700 -0.029 0.000 2.503 90 N HA 0.221 4.961 4.740 -0.000 0.000 0.210 90 N C 0.872 176.380 175.510 -0.003 0.000 1.077 90 N CA 0.431 53.471 53.050 -0.017 0.000 0.855 90 N CB 0.445 38.926 38.487 -0.011 0.000 1.323 90 N HN 0.628 nan 8.380 nan 0.000 0.452 91 R N 0.262 120.762 120.500 0.000 0.000 2.836 91 R HA 0.452 4.792 4.340 -0.000 0.000 0.269 91 R C -0.753 175.557 176.300 0.018 0.000 1.010 91 R CA -0.869 55.239 56.100 0.013 0.000 0.930 91 R CB 1.803 32.110 30.300 0.011 0.000 1.218 91 R HN -0.055 nan 8.270 nan 0.000 0.473 92 R N 1.901 122.419 120.500 0.029 0.000 2.698 92 R HA 0.042 4.382 4.340 -0.000 0.000 0.266 92 R C -1.525 174.787 176.300 0.021 0.000 1.026 92 R CA -0.691 55.429 56.100 0.033 0.000 1.102 92 R CB 0.346 30.666 30.300 0.034 0.000 0.978 92 R HN 0.411 nan 8.270 nan 0.000 0.436 93 P HA 0.114 nan 4.420 nan 0.000 0.259 93 P C -0.720 176.594 177.300 0.023 0.000 1.530 93 P CA 0.038 63.154 63.100 0.026 0.000 1.022 93 P CB 0.437 32.149 31.700 0.019 0.000 1.514 94 N N -0.243 118.465 118.700 0.013 0.000 2.398 94 N HA 0.021 4.761 4.740 -0.000 0.000 0.188 94 N C 0.339 175.840 175.510 -0.016 0.000 1.122 94 N CA 0.073 53.122 53.050 -0.001 0.000 0.866 94 N CB -0.465 38.016 38.487 -0.010 0.000 0.970 94 N HN 0.214 nan 8.380 nan 0.000 0.462 95 c N 1.892 120.493 118.600 0.002 0.000 2.634 95 c HA 0.152 4.722 4.570 -0.000 0.000 0.418 95 c C 0.769 174.806 174.090 -0.088 0.000 1.373 95 c CA -0.553 55.740 56.329 -0.060 0.000 1.756 95 c CB -0.935 41.620 42.510 0.075 0.000 2.589 95 c HN 0.322 nan 8.230 nan 0.000 0.602 96 Q N 1.312 120.958 119.800 -0.256 0.000 2.337 96 Q HA 0.548 4.888 4.340 -0.000 0.000 0.270 96 Q C -1.414 174.352 176.000 -0.389 0.000 1.043 96 Q CA -0.390 55.312 55.803 -0.169 0.000 0.794 96 Q CB 2.123 30.807 28.738 -0.090 0.000 1.281 96 Q HN 0.748 nan 8.270 nan 0.000 0.446 97 Y N 0.172 120.482 120.300 0.017 0.000 2.587 97 Y HA 0.619 5.169 4.550 -0.000 0.000 0.337 97 Y C -0.125 175.788 175.900 0.021 0.000 1.065 97 Y CA -1.040 57.075 58.100 0.024 0.000 1.126 97 Y CB 1.639 40.121 38.460 0.037 0.000 1.279 97 Y HN 0.455 nan 8.280 nan 0.000 0.489 98 R N 0.373 120.982 120.500 0.181 0.000 2.562 98 R HA 0.744 5.084 4.340 -0.000 0.000 0.298 98 R C -0.829 175.550 176.300 0.130 0.000 0.961 98 R CA -0.587 55.581 56.100 0.114 0.000 0.881 98 R CB 1.359 31.701 30.300 0.069 0.000 1.159 98 R HN 0.846 nan 8.270 nan 0.000 0.450 99 G N 1.049 109.906 108.800 0.095 0.000 2.420 99 G HA2 0.567 4.527 3.960 -0.000 0.000 0.331 99 G HA3 0.567 4.527 3.960 -0.000 0.000 0.331 99 G C -1.213 173.724 174.900 0.063 0.000 1.168 99 G CA -0.418 44.733 45.100 0.084 0.000 0.936 99 G HN 0.515 nan 8.290 nan 0.000 0.479 100 T N 0.396 114.988 114.554 0.063 0.000 2.881 100 T HA 0.563 4.913 4.350 -0.000 0.000 0.290 100 T C 0.068 174.798 174.700 0.050 0.000 1.000 100 T CA -0.500 61.631 62.100 0.052 0.000 0.978 100 T CB 1.478 70.378 68.868 0.054 0.000 0.997 100 T HN 0.844 nan 8.240 nan 0.000 0.443 101 S N 2.303 118.027 115.700 0.040 0.000 2.489 101 S HA 0.878 5.348 4.470 -0.000 0.000 0.291 101 S C -0.047 174.576 174.600 0.040 0.000 1.151 101 S CA -0.463 57.761 58.200 0.040 0.000 1.082 101 S CB 1.108 64.325 63.200 0.028 0.000 1.019 101 S HN 0.933 nan 8.310 nan 0.000 0.492 102 S N 1.236 116.963 115.700 0.046 0.000 2.752 102 S HA 0.826 5.296 4.470 -0.000 0.000 0.284 102 S C -0.700 173.927 174.600 0.046 0.000 1.189 102 S CA -0.435 57.791 58.200 0.044 0.000 0.835 102 S CB 1.021 64.252 63.200 0.052 0.000 1.192 102 S HN 1.467 nan 8.310 nan 0.000 0.506 103 T N -1.069 113.507 114.554 0.038 0.000 2.876 103 T HA 0.888 5.238 4.350 -0.000 0.000 0.289 103 T C -0.679 174.035 174.700 0.025 0.000 1.014 103 T CA -0.842 61.273 62.100 0.025 0.000 0.986 103 T CB 1.356 70.218 68.868 -0.010 0.000 1.021 103 T HN 1.217 nan 8.240 nan 0.000 0.458 104 R N 0.955 121.468 120.500 0.022 0.000 2.712 104 R HA 0.415 4.755 4.340 -0.000 0.000 0.272 104 R C -1.792 174.501 176.300 -0.012 0.000 1.032 104 R CA -1.217 54.904 56.100 0.034 0.000 0.874 104 R CB 0.603 30.970 30.300 0.112 0.000 1.256 104 R HN 0.555 nan 8.270 nan 0.000 0.468 105 Y N 2.157 122.527 120.300 0.117 0.000 2.496 105 Y HA 0.242 4.792 4.550 -0.000 0.000 0.334 105 Y C 0.944 176.887 175.900 0.071 0.000 1.080 105 Y CA -0.256 57.915 58.100 0.118 0.000 1.355 105 Y CB 0.606 39.110 38.460 0.073 0.000 1.193 105 Y HN 0.410 nan 8.280 nan 0.000 0.523 106 I N 1.023 121.675 120.570 0.137 0.000 2.488 106 I HA 0.685 4.855 4.170 -0.000 0.000 0.299 106 I C -0.953 175.146 176.117 -0.030 0.000 0.984 106 I CA -0.995 60.326 61.300 0.035 0.000 1.250 106 I CB 1.382 39.392 38.000 0.017 0.000 1.389 106 I HN 0.164 nan 8.210 nan 0.000 0.488 107 V N 6.481 126.294 119.914 -0.168 0.000 2.444 107 V HA 0.508 4.628 4.120 -0.000 0.000 0.294 107 V C 0.001 175.980 176.094 -0.192 0.000 1.022 107 V CA -0.436 61.778 62.300 -0.142 0.000 0.850 107 V CB 1.506 33.235 31.823 -0.157 0.000 0.992 107 V HN 0.585 nan 8.190 nan 0.000 0.426 108 L N 3.444 124.644 121.223 -0.037 0.000 2.341 108 L HA 0.806 5.146 4.340 -0.000 0.000 0.267 108 L C 0.676 177.627 176.870 0.135 0.000 1.009 108 L CA -0.710 54.138 54.840 0.013 0.000 0.819 108 L CB 2.091 44.148 42.059 -0.005 0.000 1.323 108 L HN 0.720 nan 8.230 nan 0.000 0.425 109 G N 0.402 109.308 108.800 0.176 0.000 2.395 109 G HA2 0.519 4.479 3.960 -0.000 0.000 0.283 109 G HA3 0.519 4.479 3.960 -0.000 0.000 0.283 109 G C -0.858 174.125 174.900 0.139 0.000 1.178 109 G CA -0.144 45.084 45.100 0.212 0.000 0.837 109 G HN 0.593 nan 8.290 nan 0.000 0.518 110 c N 1.022 119.733 118.600 0.185 0.000 2.712 110 c HA 0.712 5.282 4.570 -0.000 0.000 0.308 110 c C -0.855 173.255 174.090 0.033 0.000 1.201 110 c CA -0.753 55.583 56.329 0.011 0.000 1.554 110 c CB 2.185 44.545 42.510 -0.250 0.000 2.117 110 c HN 0.751 nan 8.230 nan 0.000 0.480 111 D N 1.104 121.516 120.400 0.019 0.000 2.575 111 D HA 0.287 4.927 4.640 -0.000 0.000 0.250 111 D C -0.444 175.898 176.300 0.070 0.000 1.279 111 D CA -0.295 53.738 54.000 0.055 0.000 0.925 111 D CB 0.653 41.508 40.800 0.091 0.000 1.261 111 D HN 0.628 nan 8.370 nan 0.000 0.567 112 K N 2.347 122.748 120.400 0.001 0.000 3.035 112 K HA -0.197 4.123 4.320 -0.000 0.000 0.262 112 K C 0.846 177.349 176.600 -0.163 0.000 1.024 112 K CA 0.802 57.082 56.287 -0.012 0.000 0.748 112 K CB -1.432 31.131 32.500 0.106 0.000 1.247 112 K HN 0.837 nan 8.250 nan 0.000 0.482 113 G N -1.797 106.810 108.800 -0.322 0.000 2.176 113 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.253 113 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.253 113 G C -0.300 174.140 174.900 -0.766 0.000 0.979 113 G CA 0.269 45.027 45.100 -0.570 0.000 0.641 113 G HN 0.301 nan 8.290 nan 0.000 0.530 114 W N 1.546 122.724 121.300 -0.204 0.000 2.606 114 W HA 0.612 5.272 4.660 -0.000 0.000 0.332 114 W C -1.999 174.423 176.519 -0.162 0.000 1.052 114 W CA -2.566 54.651 57.345 -0.215 0.000 1.223 114 W CB 1.515 30.773 29.460 -0.336 0.000 1.383 114 W HN -0.079 nan 8.180 nan 0.000 0.524 115 P HA 0.066 nan 4.420 nan 0.000 0.281 115 P C 0.163 177.282 177.300 -0.303 0.000 1.252 115 P CA 0.078 62.970 63.100 -0.348 0.000 0.778 115 P CB 1.616 32.785 31.700 -0.884 0.000 0.895 116 V N -0.597 119.198 119.914 -0.197 0.000 3.398 116 V HA 0.385 4.505 4.120 -0.000 0.000 0.298 116 V C 0.094 176.338 176.094 0.251 0.000 1.496 116 V CA 0.195 62.547 62.300 0.087 0.000 1.044 116 V CB -1.040 30.869 31.823 0.143 0.000 0.880 116 V HN 0.666 nan 8.190 nan 0.000 0.443 117 H N -0.334 118.765 119.070 0.049 0.000 3.079 117 H HA 0.599 5.155 4.556 0.000 0.000 0.356 117 H C -2.236 173.246 175.328 0.257 0.000 1.221 117 H CA -0.693 55.493 56.048 0.230 0.000 1.185 117 H CB 1.986 31.810 29.762 0.104 0.000 1.882 117 H HN 0.201 nan 8.280 nan 0.000 0.543 118 Y N 3.225 123.179 120.300 -0.577 0.000 2.335 118 Y HA 0.321 4.871 4.550 -0.000 0.000 0.338 118 Y C -0.855 174.575 175.900 -0.784 0.000 0.977 118 Y CA -0.893 56.862 58.100 -0.576 0.000 1.114 118 Y CB 1.248 39.111 38.460 -0.995 0.000 1.182 118 Y HN 0.720 nan 8.280 nan 0.000 0.463 119 D N 5.109 124.912 120.400 -0.995 0.000 2.339 119 D HA 0.085 4.725 4.640 -0.000 0.000 0.241 119 D C 0.497 176.416 176.300 -0.636 0.000 1.183 119 D CA 0.124 53.783 54.000 -0.567 0.000 0.859 119 D CB 1.035 41.666 40.800 -0.283 0.000 1.067 119 D HN 0.686 nan 8.370 nan 0.000 0.484 120 E N 2.467 122.536 120.200 -0.218 0.000 2.347 120 E HA 0.129 4.479 4.350 -0.000 0.000 0.196 120 E C 1.174 177.764 176.600 -0.017 0.000 1.008 120 E CA 0.681 57.084 56.400 0.005 0.000 0.852 120 E CB -0.031 29.728 29.700 0.098 0.000 0.783 120 E HN 0.771 nan 8.360 nan 0.000 0.505 121 G N 0.000 108.770 108.800 -0.051 0.000 5.446 121 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 121 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 121 G CA 0.000 45.085 45.100 -0.024 0.000 0.502 121 G HN 0.000 nan 8.290 nan 0.000 0.925