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 1nue_1_B DATA FIRST_RESID 2 DATA SEQUENCE ANLERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVAMKFL RASEEHLKQH DATA SEQUENCE YIDLKDRPFF PGLVKYMNSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVKSAEKEIS LWFKPEELVD YKSCAHDWVY DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.547 177.584 -0.061 0.000 1.274 2 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 2 A CB 0.000 18.955 19.000 -0.076 0.000 0.831 3 N N 1.490 120.162 118.700 -0.046 0.000 2.645 3 N HA 0.395 5.136 4.740 0.001 0.000 0.233 3 N C -0.705 174.784 175.510 -0.035 0.000 1.058 3 N CA -0.152 52.874 53.050 -0.039 0.000 0.942 3 N CB -0.301 38.171 38.487 -0.026 0.000 1.210 3 N HN 0.574 nan 8.380 nan 0.000 0.512 4 L N 1.297 122.494 121.223 -0.044 0.000 2.456 4 L HA 0.117 4.457 4.340 0.001 0.000 0.272 4 L C 1.278 178.145 176.870 -0.005 0.000 1.189 4 L CA -0.148 54.672 54.840 -0.032 0.000 0.846 4 L CB 0.443 42.480 42.059 -0.036 0.000 1.111 4 L HN 0.459 nan 8.230 nan 0.000 0.475 5 E N 3.797 124.003 120.200 0.009 0.000 2.436 5 E HA 0.052 4.403 4.350 0.001 0.000 0.262 5 E C -0.764 175.843 176.600 0.011 0.000 1.063 5 E CA -0.223 56.186 56.400 0.014 0.000 0.944 5 E CB 0.615 30.329 29.700 0.023 0.000 0.950 5 E HN 0.402 nan 8.360 nan 0.000 0.444 6 R N 2.201 122.708 120.500 0.012 0.000 2.837 6 R HA 0.490 4.830 4.340 0.001 0.000 0.271 6 R C -0.751 175.565 176.300 0.027 0.000 0.993 6 R CA -0.889 55.217 56.100 0.011 0.000 0.931 6 R CB 1.791 32.098 30.300 0.011 0.000 1.206 6 R HN 0.524 nan 8.270 nan 0.000 0.474 7 T N 0.611 115.184 114.554 0.032 0.000 2.903 7 T HA 0.519 4.869 4.350 0.001 0.000 0.299 7 T C -1.678 173.101 174.700 0.131 0.000 1.093 7 T CA -0.591 61.548 62.100 0.066 0.000 1.002 7 T CB 1.137 70.001 68.868 -0.007 0.000 1.127 7 T HN 0.381 nan 8.240 nan 0.000 0.488 8 F N 5.534 125.515 119.950 0.052 0.000 2.410 8 F HA 0.705 5.232 4.527 0.001 0.000 0.349 8 F C -0.986 174.850 175.800 0.060 0.000 1.117 8 F CA -1.152 56.892 58.000 0.073 0.000 1.104 8 F CB 0.478 39.553 39.000 0.125 0.000 1.122 8 F HN 0.307 nan 8.300 nan 0.000 0.483 9 I N 5.752 125.868 120.570 -0.758 0.000 2.465 9 I HA 0.582 4.753 4.170 0.001 0.000 0.291 9 I C -0.540 175.060 176.117 -0.862 0.000 1.014 9 I CA -0.841 60.097 61.300 -0.602 0.000 1.093 9 I CB 1.154 38.916 38.000 -0.396 0.000 1.267 9 I HN 0.741 nan 8.210 nan 0.000 0.431 10 A N 7.209 129.686 122.820 -0.572 0.000 2.371 10 A HA 0.790 5.110 4.320 0.001 0.000 0.311 10 A C -0.689 176.808 177.584 -0.145 0.000 1.068 10 A CA -0.531 51.231 52.037 -0.458 0.000 0.744 10 A CB 1.219 19.897 19.000 -0.537 0.000 1.239 10 A HN 0.621 nan 8.150 nan 0.000 0.435 11 I N 2.941 123.463 120.570 -0.080 0.000 2.312 11 I HA 0.161 4.331 4.170 0.001 0.000 0.291 11 I C 0.451 176.577 176.117 0.016 0.000 1.031 11 I CA -0.279 61.030 61.300 0.016 0.000 1.293 11 I CB 1.176 39.208 38.000 0.052 0.000 1.403 11 I HN 0.676 nan 8.210 nan 0.000 0.484 12 K N 7.153 127.581 120.400 0.047 0.000 2.187 12 K HA 0.127 4.447 4.320 0.001 0.000 0.247 12 K C -1.580 175.035 176.600 0.025 0.000 1.019 12 K CA -1.141 55.153 56.287 0.012 0.000 0.893 12 K CB 0.127 32.675 32.500 0.081 0.000 1.025 12 K HN 0.245 nan 8.250 nan 0.000 0.500 13 P HA -0.235 nan 4.420 nan 0.000 0.216 13 P C 0.534 177.907 177.300 0.121 0.000 1.150 13 P CA 1.491 64.607 63.100 0.026 0.000 0.843 13 P CB 0.039 31.719 31.700 -0.033 0.000 0.787 14 D N -1.051 119.480 120.400 0.219 0.000 2.178 14 D HA -0.100 4.540 4.640 0.001 0.000 0.201 14 D C 2.151 178.519 176.300 0.113 0.000 0.980 14 D CA 1.613 55.724 54.000 0.184 0.000 0.842 14 D CB -1.483 39.449 40.800 0.219 0.000 0.948 14 D HN 0.168 nan 8.370 nan 0.000 0.472 15 G N 0.891 109.755 108.800 0.107 0.000 2.402 15 G HA2 -0.141 3.819 3.960 0.001 0.000 0.216 15 G HA3 -0.141 3.819 3.960 0.001 0.000 0.216 15 G C 1.891 176.818 174.900 0.044 0.000 1.162 15 G CA 0.942 46.077 45.100 0.058 0.000 0.777 15 G HN 0.293 nan 8.290 nan 0.000 0.539 16 V N 0.460 120.423 119.914 0.081 0.000 2.307 16 V HA -0.170 3.950 4.120 0.001 0.000 0.245 16 V C 2.963 179.103 176.094 0.076 0.000 1.045 16 V CA 1.724 64.085 62.300 0.103 0.000 1.024 16 V CB -0.418 31.522 31.823 0.194 0.000 0.651 16 V HN 0.277 nan 8.190 nan 0.000 0.449 17 Q N 0.172 120.019 119.800 0.078 0.000 2.135 17 Q HA -0.155 4.186 4.340 0.001 0.000 0.204 17 Q C 2.223 178.245 176.000 0.038 0.000 0.981 17 Q CA 1.418 57.258 55.803 0.062 0.000 0.856 17 Q CB -0.293 28.487 28.738 0.070 0.000 0.902 17 Q HN 0.600 nan 8.270 nan 0.000 0.425 18 R N -0.556 119.960 120.500 0.027 0.000 2.320 18 R HA 0.131 4.472 4.340 0.001 0.000 0.211 18 R C 0.744 177.025 176.300 -0.031 0.000 0.931 18 R CA 0.472 56.573 56.100 0.001 0.000 1.071 18 R CB 0.223 30.525 30.300 0.002 0.000 1.025 18 R HN 0.291 nan 8.270 nan 0.000 0.495 19 G N 1.473 110.257 108.800 -0.027 0.000 2.272 19 G HA2 -0.246 3.714 3.960 0.001 0.000 0.280 19 G HA3 -0.246 3.714 3.960 0.001 0.000 0.280 19 G C 0.280 175.121 174.900 -0.098 0.000 1.067 19 G CA -0.100 44.972 45.100 -0.047 0.000 0.902 19 G HN 0.338 nan 8.290 nan 0.000 0.500 20 L N -0.459 120.691 121.223 -0.122 0.000 2.857 20 L HA 0.173 4.514 4.340 0.001 0.000 0.249 20 L C 2.383 179.177 176.870 -0.127 0.000 1.172 20 L CA -0.268 54.441 54.840 -0.219 0.000 0.980 20 L CB 0.448 42.296 42.059 -0.352 0.000 1.299 20 L HN 0.209 nan 8.230 nan 0.000 0.535 21 V N 0.558 120.439 119.914 -0.055 0.000 2.261 21 V HA -0.207 3.913 4.120 0.001 0.000 0.246 21 V C 2.577 178.679 176.094 0.014 0.000 1.047 21 V CA 2.372 64.668 62.300 -0.006 0.000 1.015 21 V CB -0.961 30.855 31.823 -0.011 0.000 0.642 21 V HN 0.595 nan 8.190 nan 0.000 0.446 22 G N -0.484 108.312 108.800 -0.006 0.000 2.402 22 G HA2 -0.292 3.668 3.960 0.001 0.000 0.216 22 G HA3 -0.292 3.668 3.960 0.001 0.000 0.216 22 G C 1.499 176.417 174.900 0.029 0.000 1.162 22 G CA 1.012 46.124 45.100 0.019 0.000 0.777 22 G HN 0.521 nan 8.290 nan 0.000 0.539 23 E N 0.761 120.950 120.200 -0.019 0.000 2.085 23 E HA -0.100 4.250 4.350 0.001 0.000 0.194 23 E C 2.401 179.031 176.600 0.050 0.000 0.994 23 E CA 0.970 57.363 56.400 -0.011 0.000 0.801 23 E CB -0.398 29.217 29.700 -0.142 0.000 0.743 23 E HN 0.519 nan 8.360 nan 0.000 0.453 24 I N -0.022 120.578 120.570 0.049 0.000 2.252 24 I HA -0.216 3.954 4.170 0.001 0.000 0.245 24 I C 2.312 178.568 176.117 0.233 0.000 1.102 24 I CA 0.848 62.236 61.300 0.147 0.000 1.385 24 I CB -0.217 37.874 38.000 0.151 0.000 1.064 24 I HN 0.147 nan 8.210 nan 0.000 0.414 25 I N 0.776 121.483 120.570 0.228 0.000 2.226 25 I HA -0.331 3.840 4.170 0.001 0.000 0.245 25 I C 2.633 178.902 176.117 0.253 0.000 1.100 25 I CA 1.409 62.906 61.300 0.328 0.000 1.374 25 I CB -0.403 37.782 38.000 0.308 0.000 1.057 25 I HN 0.214 nan 8.210 nan 0.000 0.413 26 K N 1.260 121.754 120.400 0.156 0.000 2.113 26 K HA -0.210 4.110 4.320 0.001 0.000 0.208 26 K C 2.269 178.887 176.600 0.030 0.000 1.047 26 K CA 1.455 57.802 56.287 0.100 0.000 0.928 26 K CB -0.026 32.515 32.500 0.067 0.000 0.716 26 K HN 0.246 nan 8.250 nan 0.000 0.446 27 R N -0.689 119.799 120.500 -0.021 0.000 2.096 27 R HA -0.115 4.225 4.340 0.001 0.000 0.235 27 R C 2.215 178.315 176.300 -0.334 0.000 1.127 27 R CA 1.617 57.607 56.100 -0.184 0.000 0.968 27 R CB -0.294 29.858 30.300 -0.247 0.000 0.861 27 R HN 0.212 nan 8.270 nan 0.000 0.440 28 F N 0.958 120.741 119.950 -0.278 0.000 2.293 28 F HA -0.048 4.480 4.527 0.001 0.000 0.297 28 F C 2.258 177.884 175.800 -0.289 0.000 1.089 28 F CA 1.024 58.728 58.000 -0.493 0.000 1.377 28 F CB -0.106 38.011 39.000 -1.472 0.000 1.051 28 F HN 0.009 nan 8.300 nan 0.000 0.511 29 E N 0.018 120.257 120.200 0.066 0.000 2.047 29 E HA -0.236 4.115 4.350 0.001 0.000 0.191 29 E C 2.125 178.766 176.600 0.069 0.000 0.987 29 E CA 1.235 57.763 56.400 0.214 0.000 0.799 29 E CB -0.289 29.564 29.700 0.255 0.000 0.752 29 E HN 0.518 nan 8.360 nan 0.000 0.449 30 Q N 0.597 120.392 119.800 -0.008 0.000 2.181 30 Q HA -0.212 4.128 4.340 0.001 0.000 0.205 30 Q C 2.043 177.965 176.000 -0.131 0.000 0.980 30 Q CA 1.201 56.968 55.803 -0.060 0.000 0.862 30 Q CB -0.107 28.585 28.738 -0.077 0.000 0.905 30 Q HN -0.057 nan 8.270 nan 0.000 0.429 31 K N -0.339 119.933 120.400 -0.214 0.000 2.211 31 K HA -0.082 4.239 4.320 0.001 0.000 0.203 31 K C 1.003 177.330 176.600 -0.456 0.000 1.050 31 K CA 1.422 57.483 56.287 -0.376 0.000 0.945 31 K CB -0.027 32.162 32.500 -0.520 0.000 0.732 31 K HN 0.306 nan 8.250 nan 0.000 0.451 32 G N -1.562 107.066 108.800 -0.286 0.000 2.184 32 G HA2 -0.178 3.783 3.960 0.001 0.000 0.206 32 G HA3 -0.178 3.783 3.960 0.001 0.000 0.206 32 G C -0.187 174.684 174.900 -0.047 0.000 0.995 32 G CA -0.162 44.816 45.100 -0.202 0.000 0.651 32 G HN 0.112 nan 8.290 nan 0.000 0.511 33 F N 1.030 121.088 119.950 0.179 0.000 2.410 33 F HA 0.644 5.171 4.527 0.001 0.000 0.334 33 F C 1.123 177.218 175.800 0.492 0.000 1.134 33 F CA -0.906 57.291 58.000 0.328 0.000 1.227 33 F CB 0.751 39.955 39.000 0.340 0.000 1.194 33 F HN 0.095 nan 8.300 nan 0.000 0.571 34 R N 2.500 123.382 120.500 0.637 0.000 2.294 34 R HA 0.479 4.820 4.340 0.001 0.000 0.319 34 R C -1.229 175.170 176.300 0.165 0.000 0.984 34 R CA -1.026 55.286 56.100 0.354 0.000 0.861 34 R CB 0.886 31.239 30.300 0.088 0.000 1.104 34 R HN 0.615 nan 8.270 nan 0.000 0.451 35 L N 5.815 126.950 121.223 -0.146 0.000 2.361 35 L HA 0.105 4.446 4.340 0.001 0.000 0.278 35 L C 0.029 176.727 176.870 -0.286 0.000 1.113 35 L CA 0.531 54.907 54.840 -0.774 0.000 0.849 35 L CB 1.563 43.121 42.059 -0.835 0.000 1.155 35 L HN 0.641 nan 8.230 nan 0.000 0.452 36 V N 4.572 124.266 119.914 -0.368 0.000 3.085 36 V HA 0.527 4.647 4.120 0.001 0.000 0.245 36 V C 0.694 176.632 176.094 -0.260 0.000 1.114 36 V CA 0.730 62.909 62.300 -0.202 0.000 1.108 36 V CB -0.203 31.500 31.823 -0.200 0.000 0.798 36 V HN 0.907 nan 8.190 nan 0.000 0.471 37 A N 0.129 122.694 122.820 -0.424 0.000 2.604 37 A HA 0.878 5.198 4.320 0.001 0.000 0.295 37 A C -1.165 176.211 177.584 -0.347 0.000 1.067 37 A CA -0.378 51.379 52.037 -0.466 0.000 0.683 37 A CB 2.193 20.590 19.000 -1.005 0.000 1.281 37 A HN 0.179 nan 8.150 nan 0.000 0.407 38 M N 1.800 121.375 119.600 -0.042 0.000 2.333 38 M HA 0.531 5.012 4.480 0.001 0.000 0.286 38 M C -1.964 174.497 176.300 0.268 0.000 1.113 38 M CA -0.261 55.121 55.300 0.137 0.000 0.959 38 M CB 1.766 34.353 32.600 -0.023 0.000 1.776 38 M HN 0.918 nan 8.290 nan 0.000 0.492 39 K N 2.572 123.160 120.400 0.313 0.000 2.556 39 K HA 0.651 4.971 4.320 0.001 0.000 0.274 39 K C -2.216 174.534 176.600 0.250 0.000 0.966 39 K CA -0.858 55.571 56.287 0.237 0.000 0.865 39 K CB 2.262 34.876 32.500 0.190 0.000 1.444 39 K HN 0.490 nan 8.250 nan 0.000 0.433 40 F N 3.209 123.181 119.950 0.037 0.000 2.493 40 F HA 0.659 5.186 4.527 0.001 0.000 0.329 40 F C -1.376 174.429 175.800 0.008 0.000 1.126 40 F CA -0.716 57.296 58.000 0.020 0.000 0.937 40 F CB 1.250 40.259 39.000 0.016 0.000 1.146 40 F HN 0.675 nan 8.300 nan 0.000 0.442 41 L N 3.439 124.446 121.223 -0.361 0.000 2.775 41 L HA 0.613 4.954 4.340 0.001 0.000 0.263 41 L C -1.799 174.868 176.870 -0.339 0.000 1.017 41 L CA -1.234 53.421 54.840 -0.309 0.000 0.891 41 L CB 2.053 44.020 42.059 -0.153 0.000 1.482 41 L HN 0.648 nan 8.230 nan 0.000 0.410 42 R N 1.796 122.137 120.500 -0.265 0.000 2.229 42 R HA 0.793 5.133 4.340 0.001 0.000 0.332 42 R C -0.545 175.646 176.300 -0.182 0.000 0.989 42 R CA -0.070 55.905 56.100 -0.207 0.000 0.842 42 R CB 1.489 31.686 30.300 -0.171 0.000 1.119 42 R HN 0.950 nan 8.270 nan 0.000 0.456 43 A N 3.257 125.979 122.820 -0.164 0.000 2.354 43 A HA 0.281 4.602 4.320 0.001 0.000 0.269 43 A C 0.175 177.667 177.584 -0.154 0.000 1.109 43 A CA -0.373 51.514 52.037 -0.250 0.000 0.800 43 A CB 0.668 19.507 19.000 -0.268 0.000 1.045 43 A HN 0.907 nan 8.150 nan 0.000 0.489 44 S N 1.411 117.022 115.700 -0.149 0.000 2.593 44 S HA 0.136 4.606 4.470 0.001 0.000 0.269 44 S C 0.649 175.229 174.600 -0.034 0.000 1.334 44 S CA 0.172 58.327 58.200 -0.075 0.000 1.015 44 S CB 0.548 63.709 63.200 -0.065 0.000 0.912 44 S HN 0.708 nan 8.310 nan 0.000 0.541 45 E N 0.469 120.654 120.200 -0.025 0.000 2.118 45 E HA -0.209 4.141 4.350 0.001 0.000 0.195 45 E C 1.742 178.345 176.600 0.005 0.000 0.992 45 E CA 1.423 57.816 56.400 -0.011 0.000 0.804 45 E CB -0.146 29.547 29.700 -0.012 0.000 0.741 45 E HN 0.830 nan 8.360 nan 0.000 0.458 46 E N 0.518 120.717 120.200 -0.002 0.000 2.072 46 E HA -0.214 4.137 4.350 0.001 0.000 0.191 46 E C 1.827 178.404 176.600 -0.038 0.000 0.985 46 E CA 1.411 57.807 56.400 -0.006 0.000 0.801 46 E CB -0.212 29.476 29.700 -0.020 0.000 0.750 46 E HN 0.348 nan 8.360 nan 0.000 0.452 47 H N -0.451 118.526 119.070 -0.155 0.000 2.352 47 H HA -0.044 4.512 4.556 0.001 0.000 0.299 47 H C 1.890 177.080 175.328 -0.230 0.000 1.097 47 H CA 2.065 57.947 56.048 -0.277 0.000 1.311 47 H CB -0.108 29.401 29.762 -0.422 0.000 1.377 47 H HN 0.178 nan 8.280 nan 0.000 0.504 48 L N 0.037 121.263 121.223 0.005 0.000 2.141 48 L HA -0.134 4.206 4.340 0.001 0.000 0.209 48 L C 2.394 179.377 176.870 0.188 0.000 1.094 48 L CA 1.310 56.214 54.840 0.106 0.000 0.763 48 L CB -0.249 41.885 42.059 0.125 0.000 0.908 48 L HN 0.267 nan 8.230 nan 0.000 0.437 49 K N -0.592 119.894 120.400 0.144 0.000 2.097 49 K HA -0.155 4.166 4.320 0.001 0.000 0.205 49 K C 2.236 178.966 176.600 0.217 0.000 1.050 49 K CA 0.872 57.347 56.287 0.314 0.000 0.938 49 K CB -0.080 32.582 32.500 0.269 0.000 0.718 49 K HN 0.219 nan 8.250 nan 0.000 0.442 50 Q N 0.123 119.935 119.800 0.021 0.000 2.079 50 Q HA -0.187 4.153 4.340 0.001 0.000 0.200 50 Q C 2.090 178.045 176.000 -0.075 0.000 0.974 50 Q CA 1.635 57.394 55.803 -0.073 0.000 0.840 50 Q CB -0.442 28.165 28.738 -0.218 0.000 0.898 50 Q HN 0.510 nan 8.270 nan 0.000 0.430 51 H N -0.688 118.263 119.070 -0.198 0.000 2.321 51 H HA -0.154 4.403 4.556 0.001 0.000 0.300 51 H C 0.402 175.654 175.328 -0.128 0.000 1.087 51 H CA 1.597 57.521 56.048 -0.207 0.000 1.319 51 H CB -0.004 29.624 29.762 -0.223 0.000 1.379 51 H HN 0.146 nan 8.280 nan 0.000 0.501 52 Y N -0.478 119.925 120.300 0.172 0.000 2.683 52 Y HA 0.138 4.688 4.550 0.001 0.000 0.297 52 Y C 1.462 177.507 175.900 0.241 0.000 1.147 52 Y CA -0.406 57.839 58.100 0.242 0.000 1.274 52 Y CB -0.258 38.472 38.460 0.450 0.000 1.143 52 Y HN 0.270 nan 8.280 nan 0.000 0.527 53 I N 1.547 122.240 120.570 0.205 0.000 2.236 53 I HA -0.349 3.822 4.170 0.001 0.000 0.249 53 I C 2.138 178.235 176.117 -0.034 0.000 1.102 53 I CA 1.909 63.246 61.300 0.061 0.000 1.365 53 I CB -0.245 37.757 38.000 0.004 0.000 1.051 53 I HN 0.361 nan 8.210 nan 0.000 0.420 54 D N -0.342 120.071 120.400 0.021 0.000 2.371 54 D HA -0.157 4.484 4.640 0.001 0.000 0.221 54 D C 1.617 177.899 176.300 -0.030 0.000 0.986 54 D CA 0.760 54.755 54.000 -0.007 0.000 0.899 54 D CB -0.393 40.425 40.800 0.031 0.000 0.902 54 D HN 0.428 nan 8.370 nan 0.000 0.530 55 L N 0.323 121.532 121.223 -0.023 0.000 2.769 55 L HA 0.160 4.500 4.340 0.001 0.000 0.240 55 L C 2.141 178.706 176.870 -0.508 0.000 1.163 55 L CA -0.266 54.526 54.840 -0.080 0.000 0.962 55 L CB 0.147 42.327 42.059 0.203 0.000 1.258 55 L HN -0.056 nan 8.230 nan 0.000 0.513 56 K N -0.690 119.230 120.400 -0.801 0.000 2.211 56 K HA -0.162 4.158 4.320 0.001 0.000 0.204 56 K C 0.698 176.846 176.600 -0.754 0.000 1.047 56 K CA 1.570 57.026 56.287 -1.384 0.000 0.935 56 K CB -0.091 31.900 32.500 -0.849 0.000 0.728 56 K HN 0.269 nan 8.250 nan 0.000 0.452 57 D N 0.553 120.695 120.400 -0.430 0.000 2.350 57 D HA 0.015 4.655 4.640 0.001 0.000 0.213 57 D C 0.084 176.241 176.300 -0.238 0.000 1.031 57 D CA 0.148 53.991 54.000 -0.262 0.000 0.861 57 D CB 0.236 40.932 40.800 -0.173 0.000 0.926 57 D HN 0.112 nan 8.370 nan 0.000 0.520 58 R N 1.349 121.644 120.500 -0.341 0.000 2.594 58 R HA 0.132 4.473 4.340 0.001 0.000 0.272 58 R C -1.488 174.574 176.300 -0.396 0.000 1.074 58 R CA -1.507 54.329 56.100 -0.440 0.000 1.105 58 R CB -0.282 29.482 30.300 -0.894 0.000 1.008 58 R HN -0.078 nan 8.270 nan 0.000 0.472 59 P HA -0.152 nan 4.420 nan 0.000 0.216 59 P C 0.938 178.223 177.300 -0.024 0.000 1.153 59 P CA 1.411 64.467 63.100 -0.073 0.000 0.858 59 P CB -0.101 31.620 31.700 0.035 0.000 0.789 60 F N -3.327 116.676 119.950 0.088 0.000 2.748 60 F HA 0.159 4.687 4.527 0.001 0.000 0.299 60 F C 1.853 177.714 175.800 0.102 0.000 1.154 60 F CA -0.380 57.663 58.000 0.072 0.000 1.446 60 F CB -1.616 37.409 39.000 0.041 0.000 1.112 60 F HN -0.207 nan 8.300 nan 0.000 0.584 61 F N 3.092 122.840 119.950 -0.336 0.000 2.065 61 F HA -0.065 4.462 4.527 0.001 0.000 0.298 61 F C -0.611 175.196 175.800 0.012 0.000 1.112 61 F CA 1.701 59.607 58.000 -0.156 0.000 1.212 61 F CB -1.704 37.163 39.000 -0.222 0.000 0.975 61 F HN -0.062 nan 8.300 nan 0.000 0.476 62 P HA -0.107 nan 4.420 nan 0.000 0.216 62 P C 1.686 178.960 177.300 -0.042 0.000 1.150 62 P CA 2.202 65.284 63.100 -0.031 0.000 0.837 62 P CB -0.494 31.245 31.700 0.064 0.000 0.786 63 G N -0.267 108.553 108.800 0.034 0.000 2.408 63 G HA2 -0.216 3.744 3.960 0.001 0.000 0.217 63 G HA3 -0.216 3.744 3.960 0.001 0.000 0.217 63 G C 1.435 176.390 174.900 0.091 0.000 1.150 63 G CA 0.458 45.596 45.100 0.065 0.000 0.776 63 G HN 0.236 nan 8.290 nan 0.000 0.542 64 L N 0.892 122.167 121.223 0.087 0.000 2.027 64 L HA 0.026 4.366 4.340 0.001 0.000 0.206 64 L C 2.811 179.691 176.870 0.016 0.000 1.074 64 L CA 1.526 56.438 54.840 0.120 0.000 0.745 64 L CB -0.578 41.528 42.059 0.078 0.000 0.898 64 L HN 0.050 nan 8.230 nan 0.000 0.433 65 V N 0.182 119.975 119.914 -0.201 0.000 2.343 65 V HA -0.247 3.873 4.120 0.001 0.000 0.247 65 V C 2.751 178.812 176.094 -0.055 0.000 1.051 65 V CA 1.774 63.966 62.300 -0.180 0.000 1.036 65 V CB -0.862 30.738 31.823 -0.373 0.000 0.654 65 V HN 0.427 nan 8.190 nan 0.000 0.451 66 K N -0.164 120.225 120.400 -0.019 0.000 2.026 66 K HA -0.199 4.122 4.320 0.001 0.000 0.208 66 K C 2.175 178.825 176.600 0.083 0.000 1.048 66 K CA 2.037 58.341 56.287 0.027 0.000 0.929 66 K CB -0.851 31.673 32.500 0.039 0.000 0.713 66 K HN 0.655 nan 8.250 nan 0.000 0.439 67 Y N 1.510 121.808 120.300 -0.004 0.000 2.128 67 Y HA -0.179 4.371 4.550 0.001 0.000 0.284 67 Y C 2.022 177.941 175.900 0.031 0.000 1.154 67 Y CA 1.535 59.644 58.100 0.014 0.000 1.149 67 Y CB -0.386 38.083 38.460 0.016 0.000 0.976 67 Y HN -0.115 nan 8.280 nan 0.000 0.505 68 M N 0.979 120.374 119.600 -0.342 0.000 2.358 68 M HA -0.206 4.274 4.480 0.001 0.000 0.264 68 M C 1.844 178.043 176.300 -0.167 0.000 1.064 68 M CA 1.493 56.561 55.300 -0.386 0.000 1.093 68 M CB -1.291 31.235 32.600 -0.124 0.000 1.401 68 M HN 0.612 nan 8.290 nan 0.000 0.440 69 N N 0.209 118.857 118.700 -0.087 0.000 2.353 69 N HA -0.053 4.687 4.740 0.001 0.000 0.185 69 N C 1.268 176.749 175.510 -0.048 0.000 1.098 69 N CA 0.755 53.770 53.050 -0.058 0.000 0.872 69 N CB 0.358 38.823 38.487 -0.037 0.000 0.970 69 N HN 0.310 nan 8.380 nan 0.000 0.467 70 S N -0.967 114.716 115.700 -0.029 0.000 2.507 70 S HA 0.172 4.643 4.470 0.001 0.000 0.235 70 S C 0.924 175.520 174.600 -0.008 0.000 0.988 70 S CA 0.458 58.662 58.200 0.006 0.000 0.944 70 S CB 0.107 63.348 63.200 0.069 0.000 0.762 70 S HN 0.364 nan 8.310 nan 0.000 0.526 71 G N 0.800 109.573 108.800 -0.044 0.000 2.600 71 G HA2 0.576 4.536 3.960 0.001 0.000 0.293 71 G HA3 0.576 4.536 3.960 0.001 0.000 0.293 71 G C -3.483 171.346 174.900 -0.117 0.000 1.408 71 G CA -1.300 43.769 45.100 -0.051 0.000 0.782 71 G HN 0.081 nan 8.290 nan 0.000 0.482 72 P HA 0.512 nan 4.420 nan 0.000 0.274 72 P C -0.791 176.362 177.300 -0.245 0.000 1.246 72 P CA -0.324 62.544 63.100 -0.388 0.000 0.795 72 P CB 2.010 33.194 31.700 -0.859 0.000 1.006 73 V N 1.126 120.882 119.914 -0.263 0.000 2.823 73 V HA 0.228 4.349 4.120 0.001 0.000 0.312 73 V C -0.232 175.879 176.094 0.029 0.000 1.072 73 V CA -0.883 61.373 62.300 -0.074 0.000 0.937 73 V CB 2.613 34.411 31.823 -0.042 0.000 1.013 73 V HN 0.210 nan 8.190 nan 0.000 0.430 74 V N 4.331 124.311 119.914 0.111 0.000 2.318 74 V HA 0.641 4.762 4.120 0.001 0.000 0.271 74 V C 0.467 176.557 176.094 -0.006 0.000 1.030 74 V CA -0.448 61.953 62.300 0.168 0.000 0.844 74 V CB 1.163 33.089 31.823 0.172 0.000 1.015 74 V HN 0.948 nan 8.190 nan 0.000 0.460 75 A N 7.341 130.169 122.820 0.013 0.000 2.301 75 A HA 0.926 5.247 4.320 0.001 0.000 0.298 75 A C -0.330 177.368 177.584 0.190 0.000 1.185 75 A CA -0.367 51.639 52.037 -0.053 0.000 0.830 75 A CB 0.595 19.595 19.000 -0.001 0.000 1.112 75 A HN 0.817 nan 8.150 nan 0.000 0.508 76 M N 1.827 121.418 119.600 -0.015 0.000 2.575 76 M HA 0.484 4.965 4.480 0.001 0.000 0.284 76 M C -1.339 174.881 176.300 -0.133 0.000 1.253 76 M CA -0.663 54.601 55.300 -0.061 0.000 0.861 76 M CB 2.628 35.142 32.600 -0.143 0.000 1.733 76 M HN 0.292 nan 8.290 nan 0.000 0.462 77 V N 1.003 120.713 119.914 -0.339 0.000 2.487 77 V HA 0.503 4.624 4.120 0.001 0.000 0.298 77 V C -1.656 174.200 176.094 -0.397 0.000 1.028 77 V CA -0.442 61.712 62.300 -0.244 0.000 0.860 77 V CB 1.628 33.271 31.823 -0.299 0.000 0.991 77 V HN 0.794 nan 8.190 nan 0.000 0.427 78 W N 2.244 123.430 121.300 -0.191 0.000 2.689 78 W HA 0.665 5.325 4.660 0.000 0.000 0.340 78 W C 0.058 176.490 176.519 -0.146 0.000 1.060 78 W CA -0.406 56.837 57.345 -0.170 0.000 1.218 78 W CB 1.553 30.845 29.460 -0.280 0.000 1.410 78 W HN 0.528 nan 8.180 nan 0.000 0.528 79 E N 1.494 121.800 120.200 0.178 0.000 2.212 79 E HA 0.755 5.105 4.350 0.001 0.000 0.268 79 E C -0.215 176.524 176.600 0.231 0.000 0.902 79 E CA -0.684 55.783 56.400 0.112 0.000 0.779 79 E CB 1.795 31.531 29.700 0.060 0.000 1.172 79 E HN 0.652 nan 8.360 nan 0.000 0.409 80 G N 2.018 110.930 108.800 0.186 0.000 2.340 80 G HA2 0.198 4.159 3.960 0.001 0.000 0.298 80 G HA3 0.198 4.159 3.960 0.001 0.000 0.298 80 G C -1.783 173.298 174.900 0.301 0.000 1.498 80 G CA -0.995 44.353 45.100 0.414 0.000 0.847 80 G HN 0.537 nan 8.290 nan 0.000 0.594 81 L N 0.976 122.445 121.223 0.410 0.000 2.534 81 L HA 0.402 4.742 4.340 0.001 0.000 0.271 81 L C 1.064 178.095 176.870 0.268 0.000 1.178 81 L CA 0.999 56.004 54.840 0.275 0.000 0.907 81 L CB -0.557 41.715 42.059 0.357 0.000 1.164 81 L HN 0.815 nan 8.230 nan 0.000 0.482 82 N N 1.876 120.667 118.700 0.152 0.000 2.714 82 N HA -0.243 4.498 4.740 0.001 0.000 0.250 82 N C 1.007 176.576 175.510 0.099 0.000 1.117 82 N CA 0.824 53.946 53.050 0.120 0.000 0.719 82 N CB -0.946 37.620 38.487 0.133 0.000 1.081 82 N HN 0.523 nan 8.380 nan 0.000 0.557 83 V N -0.788 119.132 119.914 0.010 0.000 2.490 83 V HA -0.205 3.915 4.120 0.001 0.000 0.250 83 V C 1.814 177.818 176.094 -0.150 0.000 1.061 83 V CA 2.176 64.313 62.300 -0.271 0.000 1.064 83 V CB -0.063 31.439 31.823 -0.534 0.000 0.670 83 V HN 0.345 nan 8.190 nan 0.000 0.461 84 V N 0.354 120.239 119.914 -0.047 0.000 2.237 84 V HA -0.227 3.894 4.120 0.001 0.000 0.245 84 V C 2.508 178.609 176.094 0.012 0.000 1.046 84 V CA 2.498 64.792 62.300 -0.010 0.000 1.007 84 V CB -0.811 31.023 31.823 0.018 0.000 0.638 84 V HN 0.591 nan 8.190 nan 0.000 0.445 85 K N 0.424 120.842 120.400 0.030 0.000 2.057 85 K HA -0.145 4.175 4.320 0.001 0.000 0.207 85 K C 2.080 178.712 176.600 0.052 0.000 1.049 85 K CA 2.296 58.608 56.287 0.040 0.000 0.931 85 K CB -0.977 31.551 32.500 0.045 0.000 0.714 85 K HN 0.491 nan 8.250 nan 0.000 0.440 86 T N -0.407 114.195 114.554 0.081 0.000 2.777 86 T HA -0.043 4.308 4.350 0.001 0.000 0.266 86 T C 1.766 176.533 174.700 0.112 0.000 1.040 86 T CA 1.370 63.546 62.100 0.126 0.000 1.141 86 T CB -0.730 68.301 68.868 0.272 0.000 0.868 86 T HN 0.491 nan 8.240 nan 0.000 0.444 87 G N 1.724 110.575 108.800 0.085 0.000 2.442 87 G HA2 -0.238 3.722 3.960 0.001 0.000 0.219 87 G HA3 -0.238 3.722 3.960 0.001 0.000 0.219 87 G C 1.770 176.721 174.900 0.085 0.000 1.141 87 G CA 0.336 45.517 45.100 0.134 0.000 0.763 87 G HN 0.342 nan 8.290 nan 0.000 0.554 88 R N -0.121 120.406 120.500 0.045 0.000 2.081 88 R HA -0.031 4.309 4.340 0.001 0.000 0.235 88 R C 2.722 179.035 176.300 0.022 0.000 1.131 88 R CA 1.150 57.267 56.100 0.028 0.000 0.960 88 R CB -0.850 29.464 30.300 0.023 0.000 0.856 88 R HN 0.350 nan 8.270 nan 0.000 0.436 89 V N 1.516 121.443 119.914 0.022 0.000 2.332 89 V HA -0.279 3.842 4.120 0.001 0.000 0.248 89 V C 2.432 178.515 176.094 -0.019 0.000 1.055 89 V CA 1.799 64.102 62.300 0.005 0.000 1.038 89 V CB -0.404 31.425 31.823 0.010 0.000 0.651 89 V HN 0.305 nan 8.190 nan 0.000 0.450 90 M N -0.894 118.688 119.600 -0.030 0.000 2.159 90 M HA -0.135 4.346 4.480 0.001 0.000 0.263 90 M C 2.094 178.354 176.300 -0.067 0.000 1.063 90 M CA 1.781 57.023 55.300 -0.096 0.000 1.110 90 M CB -0.402 32.068 32.600 -0.216 0.000 1.374 90 M HN 0.275 nan 8.290 nan 0.000 0.411 91 L N -0.485 120.735 121.223 -0.005 0.000 2.027 91 L HA 0.009 4.349 4.340 0.001 0.000 0.206 91 L C 1.353 178.228 176.870 0.009 0.000 1.074 91 L CA 0.951 55.808 54.840 0.027 0.000 0.745 91 L CB -1.149 40.939 42.059 0.049 0.000 0.898 91 L HN 0.560 nan 8.230 nan 0.000 0.433 92 G N -0.508 108.291 108.800 -0.001 0.000 2.447 92 G HA2 -0.126 3.834 3.960 0.001 0.000 0.220 92 G HA3 -0.126 3.834 3.960 0.001 0.000 0.220 92 G C -0.841 174.063 174.900 0.006 0.000 1.261 92 G CA -0.791 44.305 45.100 -0.007 0.000 1.000 92 G HN 0.036 nan 8.290 nan 0.000 0.515 93 E N -0.211 119.991 120.200 0.004 0.000 2.345 93 E HA 0.455 4.805 4.350 0.001 0.000 0.259 93 E C 1.736 178.346 176.600 0.016 0.000 1.117 93 E CA 0.213 56.619 56.400 0.010 0.000 0.913 93 E CB 0.627 30.329 29.700 0.003 0.000 1.057 93 E HN 0.518 nan 8.360 nan 0.000 0.432 94 T N 0.932 115.498 114.554 0.021 0.000 2.665 94 T HA -0.179 4.171 4.350 0.001 0.000 0.268 94 T C 0.960 175.661 174.700 0.001 0.000 1.035 94 T CA 1.257 63.371 62.100 0.022 0.000 1.151 94 T CB -0.149 68.730 68.868 0.019 0.000 0.862 94 T HN 0.251 nan 8.240 nan 0.000 0.438 95 N N 1.757 120.451 118.700 -0.010 0.000 2.408 95 N HA 0.150 4.890 4.740 0.001 0.000 0.257 95 N C -2.245 173.258 175.510 -0.011 0.000 1.064 95 N CA -2.304 50.733 53.050 -0.021 0.000 0.952 95 N CB 1.651 40.123 38.487 -0.025 0.000 1.093 95 N HN -0.055 nan 8.380 nan 0.000 0.490 96 P HA -0.133 nan 4.420 nan 0.000 0.218 96 P C 0.633 177.926 177.300 -0.013 0.000 1.146 96 P CA 1.222 64.320 63.100 -0.004 0.000 0.813 96 P CB 0.238 31.940 31.700 0.004 0.000 0.778 97 A N -0.575 122.236 122.820 -0.015 0.000 2.067 97 A HA -0.159 4.162 4.320 0.001 0.000 0.219 97 A C 1.670 179.245 177.584 -0.016 0.000 1.158 97 A CA 1.622 53.649 52.037 -0.016 0.000 0.661 97 A CB -0.860 18.131 19.000 -0.016 0.000 0.801 97 A HN 0.103 nan 8.150 nan 0.000 0.452 98 D N -0.315 120.077 120.400 -0.014 0.000 2.349 98 D HA 0.121 4.761 4.640 0.001 0.000 0.214 98 D C -0.040 176.251 176.300 -0.015 0.000 1.063 98 D CA 0.243 54.236 54.000 -0.012 0.000 0.847 98 D CB 0.286 41.081 40.800 -0.008 0.000 0.933 98 D HN 0.209 nan 8.370 nan 0.000 0.513 99 S N 1.434 117.123 115.700 -0.019 0.000 2.537 99 S HA 0.207 4.677 4.470 0.001 0.000 0.275 99 S C 0.460 175.038 174.600 -0.038 0.000 1.272 99 S CA -0.578 57.607 58.200 -0.025 0.000 1.050 99 S CB 1.621 64.806 63.200 -0.024 0.000 0.961 99 S HN -0.082 nan 8.310 nan 0.000 0.496 100 K N 2.652 123.026 120.400 -0.043 0.000 2.144 100 K HA 0.391 4.712 4.320 0.001 0.000 0.270 100 K C -2.645 173.910 176.600 -0.075 0.000 1.005 100 K CA -2.615 53.641 56.287 -0.052 0.000 0.932 100 K CB 0.039 32.511 32.500 -0.045 0.000 1.021 100 K HN 0.273 nan 8.250 nan 0.000 0.462 101 P HA 0.020 nan 4.420 nan 0.000 0.266 101 P C 0.683 177.916 177.300 -0.113 0.000 1.195 101 P CA 0.801 63.837 63.100 -0.106 0.000 0.768 101 P CB 0.501 32.149 31.700 -0.087 0.000 0.838 102 G N 1.093 109.803 108.800 -0.149 0.000 2.339 102 G HA2 -0.193 3.768 3.960 0.001 0.000 0.209 102 G HA3 -0.193 3.768 3.960 0.001 0.000 0.209 102 G C 0.368 175.177 174.900 -0.150 0.000 1.015 102 G CA 0.200 45.218 45.100 -0.137 0.000 0.635 102 G HN 0.808 nan 8.290 nan 0.000 0.499 103 T N -0.458 114.013 114.554 -0.140 0.000 2.874 103 T HA 0.703 5.054 4.350 0.001 0.000 0.281 103 T C 1.706 176.314 174.700 -0.153 0.000 0.994 103 T CA -0.022 62.005 62.100 -0.122 0.000 1.015 103 T CB 1.669 70.490 68.868 -0.079 0.000 1.028 103 T HN 0.253 nan 8.240 nan 0.000 0.523 104 I N 0.415 120.936 120.570 -0.082 0.000 2.179 104 I HA -0.115 4.055 4.170 0.001 0.000 0.242 104 I C 3.076 179.210 176.117 0.029 0.000 1.088 104 I CA 1.259 62.564 61.300 0.009 0.000 1.357 104 I CB -0.278 37.800 38.000 0.131 0.000 1.051 104 I HN 0.662 nan 8.210 nan 0.000 0.409 105 R N 0.409 120.924 120.500 0.025 0.000 2.115 105 R HA -0.041 4.299 4.340 0.001 0.000 0.226 105 R C 2.408 178.690 176.300 -0.030 0.000 1.100 105 R CA 1.153 57.276 56.100 0.037 0.000 0.980 105 R CB -0.569 29.754 30.300 0.039 0.000 0.875 105 R HN 0.431 nan 8.270 nan 0.000 0.445 106 G N 1.065 109.817 108.800 -0.081 0.000 2.422 106 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 106 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 106 G C 0.826 175.622 174.900 -0.173 0.000 1.146 106 G CA 0.956 45.992 45.100 -0.106 0.000 0.769 106 G HN 0.212 nan 8.290 nan 0.000 0.547 107 D N -0.263 119.938 120.400 -0.332 0.000 2.213 107 D HA 0.061 4.701 4.640 0.001 0.000 0.205 107 D C 1.406 177.398 176.300 -0.513 0.000 0.961 107 D CA 0.506 54.170 54.000 -0.559 0.000 0.853 107 D CB -0.030 40.145 40.800 -1.043 0.000 0.967 107 D HN 0.389 nan 8.370 nan 0.000 0.496 108 F N 0.005 119.955 119.950 0.000 0.000 2.706 108 F HA 0.211 4.738 4.527 0.001 0.000 0.313 108 F C 0.876 176.683 175.800 0.012 0.000 1.096 108 F CA -0.845 57.160 58.000 0.009 0.000 1.219 108 F CB 0.022 39.032 39.000 0.017 0.000 1.051 108 F HN -0.029 nan 8.300 nan 0.000 0.568 109 C N -1.885 117.502 119.300 0.145 0.000 3.332 109 C HA 0.699 5.159 4.460 0.001 0.000 0.329 109 C C 0.874 175.889 174.990 0.042 0.000 1.434 109 C CA -0.937 58.138 59.018 0.095 0.000 1.314 109 C CB 1.078 28.880 27.740 0.103 0.000 1.664 109 C HN 0.243 nan 8.230 nan 0.000 0.457 110 I N -0.221 120.363 120.570 0.025 0.000 3.812 110 I HA 0.205 4.375 4.170 0.001 0.000 0.292 110 I C 0.784 176.894 176.117 -0.011 0.000 1.206 110 I CA 0.342 61.645 61.300 0.004 0.000 1.370 110 I CB 0.045 38.047 38.000 0.003 0.000 1.328 110 I HN 0.760 nan 8.210 nan 0.000 0.453 111 Q N 0.966 120.752 119.800 -0.022 0.000 2.306 111 Q HA 0.247 4.587 4.340 0.001 0.000 0.265 111 Q C 0.624 176.588 176.000 -0.061 0.000 1.022 111 Q CA -0.232 55.544 55.803 -0.045 0.000 0.853 111 Q CB 3.135 31.837 28.738 -0.060 0.000 1.327 111 Q HN 0.060 nan 8.270 nan 0.000 0.449 112 V N 3.510 123.379 119.914 -0.075 0.000 2.568 112 V HA -0.132 3.988 4.120 0.001 0.000 0.253 112 V C 1.332 177.346 176.094 -0.134 0.000 1.072 112 V CA 2.714 64.956 62.300 -0.096 0.000 1.084 112 V CB -0.346 31.400 31.823 -0.128 0.000 0.676 112 V HN 0.962 nan 8.190 nan 0.000 0.469 113 G N -0.496 108.202 108.800 -0.171 0.000 2.813 113 G HA2 -0.007 3.953 3.960 0.001 0.000 0.209 113 G HA3 -0.007 3.953 3.960 0.001 0.000 0.209 113 G C 0.867 175.510 174.900 -0.428 0.000 1.150 113 G CA -0.152 44.794 45.100 -0.257 0.000 0.785 113 G HN 0.405 nan 8.290 nan 0.000 0.535 114 R N 0.919 121.265 120.500 -0.257 0.000 2.653 114 R HA 0.128 4.468 4.340 0.001 0.000 0.269 114 R C -0.383 175.914 176.300 -0.005 0.000 1.603 114 R CA -0.418 55.554 56.100 -0.214 0.000 1.671 114 R CB 0.144 30.343 30.300 -0.169 0.000 1.300 114 R HN 0.370 nan 8.270 nan 0.000 0.668 115 N N 1.609 120.355 118.700 0.077 0.000 2.453 115 N HA 0.014 4.755 4.740 0.001 0.000 0.270 115 N C 1.198 176.805 175.510 0.162 0.000 1.195 115 N CA -0.329 52.784 53.050 0.106 0.000 0.902 115 N CB -0.486 38.047 38.487 0.076 0.000 1.186 115 N HN 0.602 nan 8.380 nan 0.000 0.510 116 I N -3.841 116.845 120.570 0.193 0.000 3.349 116 I HA -0.399 3.772 4.170 0.001 0.000 0.216 116 I C -0.331 175.885 176.117 0.164 0.000 0.537 116 I CA 1.466 62.875 61.300 0.182 0.000 1.300 116 I CB -1.182 36.907 38.000 0.149 0.000 1.051 116 I HN 0.340 nan 8.210 nan 0.000 0.335 117 I N -0.770 119.904 120.570 0.174 0.000 3.004 117 I HA 0.576 4.746 4.170 0.001 0.000 0.305 117 I C -0.952 175.278 176.117 0.188 0.000 1.312 117 I CA -0.879 60.510 61.300 0.149 0.000 0.992 117 I CB 2.209 40.288 38.000 0.133 0.000 1.282 117 I HN 0.281 nan 8.210 nan 0.000 0.449 118 H N 3.712 122.821 119.070 0.064 0.000 2.717 118 H HA 0.830 5.387 4.556 0.001 0.000 0.366 118 H C -1.097 174.250 175.328 0.031 0.000 1.132 118 H CA -0.276 55.839 56.048 0.112 0.000 1.180 118 H CB 2.229 32.085 29.762 0.157 0.000 1.678 118 H HN 0.735 nan 8.280 nan 0.000 0.537 119 G N 1.888 110.221 108.800 -0.779 0.000 2.719 119 G HA2 0.399 4.360 3.960 0.001 0.000 0.298 119 G HA3 0.399 4.360 3.960 0.001 0.000 0.298 119 G C -1.144 173.471 174.900 -0.474 0.000 1.411 119 G CA -0.845 43.981 45.100 -0.457 0.000 0.991 119 G HN 0.682 nan 8.290 nan 0.000 0.509 120 S N 0.521 116.166 115.700 -0.091 0.000 2.558 120 S HA 0.119 4.589 4.470 0.001 0.000 0.288 120 S C 0.989 175.611 174.600 0.036 0.000 1.318 120 S CA 0.352 58.609 58.200 0.094 0.000 1.056 120 S CB 1.160 64.470 63.200 0.183 0.000 0.853 120 S HN 0.811 nan 8.310 nan 0.000 0.505 121 D N -0.140 120.302 120.400 0.071 0.000 2.339 121 D HA 0.080 4.720 4.640 0.001 0.000 0.217 121 D C 0.437 176.771 176.300 0.057 0.000 1.050 121 D CA -0.018 54.017 54.000 0.058 0.000 0.856 121 D CB -0.030 40.816 40.800 0.075 0.000 0.922 121 D HN 0.420 nan 8.370 nan 0.000 0.518 122 S N -2.141 113.596 115.700 0.062 0.000 2.611 122 S HA 0.306 4.776 4.470 0.001 0.000 0.268 122 S C 0.520 175.154 174.600 0.055 0.000 1.156 122 S CA -0.458 57.774 58.200 0.052 0.000 0.817 122 S CB 1.226 64.455 63.200 0.050 0.000 1.122 122 S HN -0.199 nan 8.310 nan 0.000 0.466 123 V N 1.777 121.718 119.914 0.046 0.000 2.358 123 V HA -0.092 4.029 4.120 0.001 0.000 0.246 123 V C 2.728 178.850 176.094 0.048 0.000 1.047 123 V CA 2.068 64.394 62.300 0.045 0.000 1.035 123 V CB -0.891 30.953 31.823 0.035 0.000 0.658 123 V HN 0.927 nan 8.190 nan 0.000 0.452 124 K N 0.042 120.467 120.400 0.042 0.000 2.009 124 K HA -0.186 4.134 4.320 0.001 0.000 0.210 124 K C 2.461 179.089 176.600 0.046 0.000 1.049 124 K CA 1.944 58.254 56.287 0.038 0.000 0.929 124 K CB -0.286 32.233 32.500 0.032 0.000 0.714 124 K HN 0.419 nan 8.250 nan 0.000 0.440 125 S N 0.491 116.225 115.700 0.057 0.000 2.368 125 S HA -0.161 4.310 4.470 0.001 0.000 0.225 125 S C 1.987 176.646 174.600 0.099 0.000 1.030 125 S CA 1.204 59.446 58.200 0.071 0.000 0.999 125 S CB -0.225 63.029 63.200 0.091 0.000 0.844 125 S HN 0.470 nan 8.310 nan 0.000 0.459 126 A N 1.998 124.885 122.820 0.111 0.000 1.883 126 A HA -0.159 4.161 4.320 0.001 0.000 0.217 126 A C 2.083 179.741 177.584 0.123 0.000 1.186 126 A CA 1.428 53.553 52.037 0.146 0.000 0.624 126 A CB -0.535 18.535 19.000 0.116 0.000 0.822 126 A HN 0.350 nan 8.150 nan 0.000 0.444 127 E N -0.164 120.086 120.200 0.083 0.000 2.110 127 E HA -0.192 4.158 4.350 0.001 0.000 0.193 127 E C 1.983 178.618 176.600 0.058 0.000 0.988 127 E CA 1.314 57.754 56.400 0.066 0.000 0.804 127 E CB -0.327 29.401 29.700 0.045 0.000 0.745 127 E HN 0.713 nan 8.360 nan 0.000 0.458 128 K N 1.153 121.581 120.400 0.046 0.000 2.025 128 K HA -0.155 4.165 4.320 0.001 0.000 0.207 128 K C 1.855 178.469 176.600 0.023 0.000 1.049 128 K CA 1.241 57.542 56.287 0.023 0.000 0.933 128 K CB 0.048 32.551 32.500 0.006 0.000 0.714 128 K HN 0.073 nan 8.250 nan 0.000 0.438 129 E N 0.535 120.760 120.200 0.041 0.000 2.106 129 E HA -0.141 4.209 4.350 0.001 0.000 0.192 129 E C 2.112 178.702 176.600 -0.016 0.000 0.984 129 E CA 1.128 57.535 56.400 0.012 0.000 0.806 129 E CB -0.074 29.636 29.700 0.017 0.000 0.750 129 E HN 0.332 nan 8.360 nan 0.000 0.458 130 I N 0.907 121.526 120.570 0.082 0.000 2.226 130 I HA -0.266 3.904 4.170 0.001 0.000 0.245 130 I C 2.286 178.531 176.117 0.213 0.000 1.100 130 I CA 0.885 62.308 61.300 0.205 0.000 1.374 130 I CB -0.143 37.967 38.000 0.183 0.000 1.057 130 I HN 0.006 nan 8.210 nan 0.000 0.413 131 S N 0.706 116.476 115.700 0.117 0.000 2.383 131 S HA -0.145 4.326 4.470 0.001 0.000 0.227 131 S C 1.871 176.500 174.600 0.048 0.000 1.026 131 S CA 1.053 59.303 58.200 0.083 0.000 0.981 131 S CB -0.318 62.905 63.200 0.038 0.000 0.818 131 S HN 0.311 nan 8.310 nan 0.000 0.472 132 L N -0.037 121.191 121.223 0.007 0.000 2.056 132 L HA 0.084 4.424 4.340 0.001 0.000 0.207 132 L C 1.548 178.341 176.870 -0.128 0.000 1.078 132 L CA 1.618 56.381 54.840 -0.128 0.000 0.749 132 L CB -0.511 41.404 42.059 -0.239 0.000 0.901 132 L HN 0.358 nan 8.230 nan 0.000 0.433 133 W N -1.850 119.352 121.300 -0.163 0.000 2.812 133 W HA 0.221 4.881 4.660 0.001 0.000 0.263 133 W C 0.270 176.523 176.519 -0.443 0.000 1.284 133 W CA -0.247 56.931 57.345 -0.280 0.000 1.430 133 W CB 0.024 29.184 29.460 -0.501 0.000 1.088 133 W HN -0.134 nan 8.180 nan 0.000 0.623 134 F N 0.242 120.308 119.950 0.193 0.000 2.577 134 F HA 0.422 4.949 4.527 0.001 0.000 0.318 134 F C 0.339 176.183 175.800 0.072 0.000 1.065 134 F CA -1.580 56.499 58.000 0.131 0.000 0.929 134 F CB 1.323 40.401 39.000 0.131 0.000 1.237 134 F HN -0.568 nan 8.300 nan 0.000 0.468 135 K N 2.221 122.777 120.400 0.261 0.000 2.098 135 K HA 0.325 4.645 4.320 0.001 0.000 0.261 135 K C -1.926 174.761 176.600 0.145 0.000 0.987 135 K CA -1.551 54.825 56.287 0.148 0.000 0.916 135 K CB 1.225 33.785 32.500 0.099 0.000 1.039 135 K HN 0.192 nan 8.250 nan 0.000 0.455 136 P HA -0.245 nan 4.420 nan 0.000 0.216 136 P C 0.717 178.048 177.300 0.051 0.000 1.153 136 P CA 1.299 64.436 63.100 0.061 0.000 0.858 136 P CB 0.187 31.913 31.700 0.042 0.000 0.789 137 E N 0.326 120.559 120.200 0.054 0.000 2.516 137 E HA -0.157 4.194 4.350 0.001 0.000 0.199 137 E C 0.980 177.611 176.600 0.053 0.000 1.069 137 E CA 0.947 57.373 56.400 0.044 0.000 0.876 137 E CB -0.724 28.998 29.700 0.037 0.000 0.843 137 E HN 0.402 nan 8.360 nan 0.000 0.530 138 E N 0.487 120.736 120.200 0.082 0.000 2.472 138 E HA 0.196 4.547 4.350 0.001 0.000 0.196 138 E C 0.134 176.728 176.600 -0.010 0.000 1.033 138 E CA -0.129 56.330 56.400 0.098 0.000 0.886 138 E CB 0.368 30.228 29.700 0.267 0.000 0.944 138 E HN 0.233 nan 8.360 nan 0.000 0.492 139 L N 2.245 123.443 121.223 -0.041 0.000 2.257 139 L HA 0.264 4.604 4.340 0.001 0.000 0.290 139 L C -0.310 176.536 176.870 -0.040 0.000 1.044 139 L CA -0.689 54.087 54.840 -0.107 0.000 0.810 139 L CB 1.203 43.203 42.059 -0.098 0.000 1.193 139 L HN -0.176 nan 8.230 nan 0.000 0.425 140 V N 2.379 122.279 119.914 -0.023 0.000 2.465 140 V HA 0.242 4.362 4.120 0.001 0.000 0.279 140 V C -0.116 176.053 176.094 0.124 0.000 1.045 140 V CA -0.527 61.806 62.300 0.055 0.000 0.938 140 V CB 1.607 33.467 31.823 0.061 0.000 0.986 140 V HN 0.598 nan 8.190 nan 0.000 0.467 141 D N 3.925 124.396 120.400 0.118 0.000 2.256 141 D HA 0.612 5.253 4.640 0.001 0.000 0.240 141 D C -0.877 175.544 176.300 0.202 0.000 1.062 141 D CA 0.160 54.213 54.000 0.089 0.000 0.832 141 D CB 1.941 42.749 40.800 0.015 0.000 1.135 141 D HN 0.605 nan 8.370 nan 0.000 0.484 142 Y N -0.866 119.420 120.300 -0.023 0.000 2.713 142 Y HA 0.469 5.019 4.550 0.001 0.000 0.335 142 Y C -1.307 174.589 175.900 -0.007 0.000 1.222 142 Y CA -1.337 56.755 58.100 -0.014 0.000 1.061 142 Y CB 1.276 39.732 38.460 -0.007 0.000 1.314 142 Y HN 0.006 nan 8.280 nan 0.000 0.453 143 K N 1.427 121.840 120.400 0.021 0.000 2.292 143 K HA 0.641 4.962 4.320 0.001 0.000 0.257 143 K C -0.924 175.724 176.600 0.080 0.000 0.940 143 K CA -0.704 55.532 56.287 -0.085 0.000 0.811 143 K CB 1.571 34.016 32.500 -0.090 0.000 1.120 143 K HN 0.841 nan 8.250 nan 0.000 0.428 144 S N 2.022 117.765 115.700 0.071 0.000 2.562 144 S HA -0.037 4.433 4.470 0.001 0.000 0.281 144 S C 1.504 176.232 174.600 0.212 0.000 1.333 144 S CA -0.777 57.547 58.200 0.206 0.000 1.052 144 S CB 0.430 63.765 63.200 0.225 0.000 0.884 144 S HN 0.872 nan 8.310 nan 0.000 0.506 145 C N 1.163 120.585 119.300 0.204 0.000 2.432 145 C HA 0.176 4.636 4.460 0.001 0.000 0.282 145 C C 1.969 177.102 174.990 0.239 0.000 1.388 145 C CA 0.262 59.394 59.018 0.189 0.000 1.777 145 C CB -1.834 26.001 27.740 0.158 0.000 1.882 145 C HN 0.856 nan 8.230 nan 0.000 0.520 146 A N -0.663 122.306 122.820 0.249 0.000 2.307 146 A HA 0.158 4.478 4.320 0.001 0.000 0.218 146 A C 1.663 179.399 177.584 0.254 0.000 1.228 146 A CA 0.628 52.846 52.037 0.303 0.000 0.857 146 A CB -1.144 17.987 19.000 0.219 0.000 0.897 146 A HN 0.794 nan 8.150 nan 0.000 0.495 147 H N 1.039 120.196 119.070 0.146 0.000 2.289 147 H HA -0.188 4.368 4.556 0.000 0.000 0.294 147 H C 1.035 176.415 175.328 0.087 0.000 1.095 147 H CA 2.446 58.583 56.048 0.148 0.000 1.256 147 H CB 0.158 29.992 29.762 0.121 0.000 1.359 147 H HN 0.392 nan 8.280 nan 0.000 0.487 148 D N -1.008 119.416 120.400 0.040 0.000 2.378 148 D HA -0.127 4.514 4.640 0.001 0.000 0.222 148 D C 1.121 177.112 176.300 -0.514 0.000 0.980 148 D CA 0.701 54.557 54.000 -0.240 0.000 0.907 148 D CB -0.333 40.259 40.800 -0.346 0.000 0.899 148 D HN 0.611 nan 8.370 nan 0.000 0.527 149 W N -0.250 121.039 121.300 -0.017 0.000 3.107 149 W HA 0.103 4.763 4.660 0.001 0.000 0.293 149 W C 1.875 178.311 176.519 -0.138 0.000 1.239 149 W CA -0.194 57.117 57.345 -0.055 0.000 1.653 149 W CB 0.426 29.864 29.460 -0.035 0.000 1.068 149 W HN -0.219 nan 8.180 nan 0.000 0.615 150 V N -1.479 118.379 119.914 -0.094 0.000 2.922 150 V HA 0.052 4.172 4.120 0.001 0.000 0.242 150 V C -0.323 175.399 176.094 -0.620 0.000 1.094 150 V CA 0.788 62.858 62.300 -0.383 0.000 1.106 150 V CB -0.310 31.189 31.823 -0.540 0.000 0.799 150 V HN -0.160 nan 8.190 nan 0.000 0.474 151 Y N 0.239 120.410 120.300 -0.215 0.000 2.485 151 Y HA 0.504 5.055 4.550 0.000 0.000 0.345 151 Y C 0.631 176.440 175.900 -0.151 0.000 0.998 151 Y CA -1.524 56.458 58.100 -0.196 0.000 1.059 151 Y CB 0.907 39.184 38.460 -0.305 0.000 1.234 151 Y HN 0.095 nan 8.280 nan 0.000 0.461 152 E N 0.000 120.244 120.200 0.073 0.000 2.725 152 E HA 0.000 4.350 4.350 0.001 0.000 0.291 152 E CA 0.000 56.408 56.400 0.013 0.000 0.976 152 E CB 0.000 29.714 29.700 0.024 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440