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 3bbc_1_B DATA FIRST_RESID 2 DATA SEQUENCE ANLERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVAMKFL RASEEHLKQH DATA SEQUENCE YIDLKDRPFF PGLVKYMNSG PVVAMVWEGL NVVKTGAVML 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 0.000 177.560 177.584 -0.041 0.000 1.274 2 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 N N 0.464 119.091 118.700 -0.122 0.000 2.515 3 N HA 0.209 4.950 4.740 0.002 0.000 0.191 3 N C 0.633 176.063 175.510 -0.134 0.000 1.182 3 N CA 0.456 53.355 53.050 -0.251 0.000 0.879 3 N CB 0.007 38.094 38.487 -0.665 0.000 0.984 3 N HN 0.498 nan 8.380 nan 0.000 0.453 4 L N 0.131 121.318 121.223 -0.061 0.000 2.857 4 L HA 0.204 4.546 4.340 0.002 0.000 0.249 4 L C 0.550 177.421 176.870 0.002 0.000 1.172 4 L CA -0.151 54.672 54.840 -0.028 0.000 0.980 4 L CB -0.010 42.028 42.059 -0.036 0.000 1.299 4 L HN 0.185 nan 8.230 nan 0.000 0.535 5 E N 1.778 121.989 120.200 0.019 0.000 2.415 5 E HA 0.143 4.494 4.350 0.002 0.000 0.262 5 E C -0.310 176.312 176.600 0.036 0.000 1.038 5 E CA -0.031 56.388 56.400 0.030 0.000 0.921 5 E CB 0.684 30.409 29.700 0.041 0.000 0.950 5 E HN 0.187 nan 8.360 nan 0.000 0.438 6 R N 1.626 122.146 120.500 0.033 0.000 2.803 6 R HA 0.468 4.810 4.340 0.002 0.000 0.276 6 R C -0.842 175.490 176.300 0.053 0.000 0.978 6 R CA -0.575 55.548 56.100 0.038 0.000 0.939 6 R CB 2.326 32.646 30.300 0.032 0.000 1.179 6 R HN 0.427 nan 8.270 nan 0.000 0.472 7 T N 0.913 115.506 114.554 0.065 0.000 2.906 7 T HA 0.498 4.850 4.350 0.002 0.000 0.295 7 T C -1.694 173.109 174.700 0.170 0.000 1.061 7 T CA -0.595 61.565 62.100 0.100 0.000 1.000 7 T CB 0.695 69.585 68.868 0.036 0.000 1.103 7 T HN 0.349 nan 8.240 nan 0.000 0.486 8 F N 5.582 125.574 119.950 0.070 0.000 2.405 8 F HA 0.675 5.203 4.527 0.002 0.000 0.355 8 F C -0.951 174.895 175.800 0.077 0.000 1.121 8 F CA -1.103 56.952 58.000 0.091 0.000 1.112 8 F CB 0.422 39.499 39.000 0.128 0.000 1.126 8 F HN 0.294 nan 8.300 nan 0.000 0.481 9 I N 5.839 126.051 120.570 -0.597 0.000 2.465 9 I HA 0.551 4.723 4.170 0.002 0.000 0.291 9 I C -0.529 175.097 176.117 -0.819 0.000 1.014 9 I CA -0.907 60.075 61.300 -0.530 0.000 1.093 9 I CB 1.164 38.920 38.000 -0.407 0.000 1.267 9 I HN 0.714 nan 8.210 nan 0.000 0.431 10 A N 7.389 129.855 122.820 -0.590 0.000 2.343 10 A HA 0.745 5.067 4.320 0.002 0.000 0.308 10 A C -0.516 176.958 177.584 -0.184 0.000 1.092 10 A CA -0.523 51.212 52.037 -0.504 0.000 0.751 10 A CB 0.895 19.525 19.000 -0.618 0.000 1.203 10 A HN 0.627 nan 8.150 nan 0.000 0.452 11 I N 3.045 123.545 120.570 -0.117 0.000 2.379 11 I HA 0.109 4.280 4.170 0.002 0.000 0.290 11 I C 0.584 176.702 176.117 0.001 0.000 1.063 11 I CA 0.016 61.305 61.300 -0.018 0.000 1.351 11 I CB 0.816 38.826 38.000 0.017 0.000 1.410 11 I HN 0.643 nan 8.210 nan 0.000 0.505 12 K N 7.492 127.916 120.400 0.040 0.000 2.120 12 K HA 0.198 4.520 4.320 0.002 0.000 0.245 12 K C -1.579 175.043 176.600 0.037 0.000 1.024 12 K CA -1.292 55.026 56.287 0.053 0.000 0.906 12 K CB 0.297 32.880 32.500 0.139 0.000 1.051 12 K HN 0.226 nan 8.250 nan 0.000 0.491 13 P HA -0.206 nan 4.420 nan 0.000 0.219 13 P C 0.391 177.720 177.300 0.048 0.000 1.146 13 P CA 1.311 64.377 63.100 -0.056 0.000 0.808 13 P CB 0.077 31.628 31.700 -0.248 0.000 0.779 14 D N -1.089 119.397 120.400 0.143 0.000 2.178 14 D HA -0.081 4.560 4.640 0.002 0.000 0.202 14 D C 2.159 178.517 176.300 0.095 0.000 0.974 14 D CA 1.470 55.569 54.000 0.165 0.000 0.841 14 D CB -1.442 39.494 40.800 0.226 0.000 0.953 14 D HN 0.144 nan 8.370 nan 0.000 0.478 15 G N 0.994 109.844 108.800 0.083 0.000 2.408 15 G HA2 -0.143 3.818 3.960 0.002 0.000 0.217 15 G HA3 -0.143 3.818 3.960 0.002 0.000 0.217 15 G C 1.884 176.800 174.900 0.027 0.000 1.150 15 G CA 0.908 46.031 45.100 0.039 0.000 0.776 15 G HN 0.287 nan 8.290 nan 0.000 0.542 16 V N 0.366 120.318 119.914 0.063 0.000 2.323 16 V HA -0.160 3.962 4.120 0.002 0.000 0.244 16 V C 2.923 179.056 176.094 0.065 0.000 1.041 16 V CA 1.651 64.004 62.300 0.089 0.000 1.025 16 V CB -0.424 31.513 31.823 0.190 0.000 0.656 16 V HN 0.277 nan 8.190 nan 0.000 0.451 17 Q N 0.180 120.019 119.800 0.065 0.000 2.181 17 Q HA -0.159 4.182 4.340 0.002 0.000 0.205 17 Q C 2.197 178.217 176.000 0.033 0.000 0.980 17 Q CA 1.403 57.239 55.803 0.054 0.000 0.862 17 Q CB -0.250 28.526 28.738 0.064 0.000 0.905 17 Q HN 0.594 nan 8.270 nan 0.000 0.429 18 R N -0.727 119.785 120.500 0.021 0.000 2.334 18 R HA 0.131 4.473 4.340 0.002 0.000 0.220 18 R C 0.756 177.031 176.300 -0.042 0.000 0.917 18 R CA 0.468 56.567 56.100 -0.003 0.000 1.073 18 R CB 0.325 30.628 30.300 0.004 0.000 1.056 18 R HN 0.292 nan 8.270 nan 0.000 0.506 19 G N 1.378 110.156 108.800 -0.037 0.000 2.225 19 G HA2 -0.247 3.714 3.960 0.002 0.000 0.264 19 G HA3 -0.247 3.714 3.960 0.002 0.000 0.264 19 G C 0.317 175.153 174.900 -0.107 0.000 1.060 19 G CA -0.135 44.932 45.100 -0.055 0.000 0.833 19 G HN 0.324 nan 8.290 nan 0.000 0.498 20 L N -0.346 120.798 121.223 -0.131 0.000 2.700 20 L HA 0.177 4.518 4.340 0.002 0.000 0.234 20 L C 2.426 179.221 176.870 -0.125 0.000 1.156 20 L CA -0.218 54.489 54.840 -0.222 0.000 0.946 20 L CB 0.366 42.221 42.059 -0.339 0.000 1.216 20 L HN 0.214 nan 8.230 nan 0.000 0.493 21 V N 0.431 120.307 119.914 -0.064 0.000 2.307 21 V HA -0.181 3.941 4.120 0.002 0.000 0.245 21 V C 2.594 178.687 176.094 -0.002 0.000 1.045 21 V CA 2.243 64.529 62.300 -0.022 0.000 1.024 21 V CB -0.961 30.843 31.823 -0.031 0.000 0.651 21 V HN 0.585 nan 8.190 nan 0.000 0.449 22 G N -0.523 108.266 108.800 -0.018 0.000 2.421 22 G HA2 -0.220 3.741 3.960 0.002 0.000 0.216 22 G HA3 -0.220 3.741 3.960 0.002 0.000 0.216 22 G C 1.461 176.378 174.900 0.028 0.000 1.171 22 G CA 0.729 45.834 45.100 0.010 0.000 0.775 22 G HN 0.491 nan 8.290 nan 0.000 0.543 23 E N 0.338 120.530 120.200 -0.014 0.000 2.070 23 E HA -0.147 4.204 4.350 0.002 0.000 0.197 23 E C 2.574 179.217 176.600 0.071 0.000 1.004 23 E CA 0.972 57.374 56.400 0.003 0.000 0.805 23 E CB -0.212 29.403 29.700 -0.142 0.000 0.744 23 E HN 0.522 nan 8.360 nan 0.000 0.451 24 I N 0.622 121.228 120.570 0.061 0.000 2.233 24 I HA -0.226 3.945 4.170 0.002 0.000 0.243 24 I C 2.504 178.747 176.117 0.210 0.000 1.093 24 I CA 0.743 62.129 61.300 0.143 0.000 1.380 24 I CB -0.155 37.908 38.000 0.104 0.000 1.067 24 I HN 0.032 nan 8.210 nan 0.000 0.413 25 I N 0.726 121.410 120.570 0.189 0.000 2.226 25 I HA -0.310 3.862 4.170 0.002 0.000 0.245 25 I C 2.583 178.855 176.117 0.258 0.000 1.100 25 I CA 1.329 62.806 61.300 0.295 0.000 1.374 25 I CB -0.294 37.874 38.000 0.280 0.000 1.057 25 I HN 0.181 nan 8.210 nan 0.000 0.413 26 K N 1.146 121.647 120.400 0.169 0.000 2.063 26 K HA -0.189 4.133 4.320 0.002 0.000 0.208 26 K C 2.279 178.928 176.600 0.081 0.000 1.048 26 K CA 1.374 57.736 56.287 0.124 0.000 0.928 26 K CB -0.015 32.537 32.500 0.087 0.000 0.713 26 K HN 0.181 nan 8.250 nan 0.000 0.442 27 R N -0.708 119.831 120.500 0.065 0.000 2.081 27 R HA -0.126 4.216 4.340 0.002 0.000 0.235 27 R C 2.225 178.413 176.300 -0.187 0.000 1.131 27 R CA 1.761 57.829 56.100 -0.054 0.000 0.960 27 R CB -0.345 29.919 30.300 -0.059 0.000 0.856 27 R HN 0.224 nan 8.270 nan 0.000 0.436 28 F N 0.907 120.708 119.950 -0.248 0.000 2.206 28 F HA -0.081 4.447 4.527 0.002 0.000 0.298 28 F C 2.313 177.972 175.800 -0.235 0.000 1.090 28 F CA 1.142 58.853 58.000 -0.482 0.000 1.323 28 F CB -0.018 38.054 39.000 -1.545 0.000 1.028 28 F HN 0.030 nan 8.300 nan 0.000 0.492 29 E N 0.079 120.356 120.200 0.129 0.000 2.072 29 E HA -0.250 4.102 4.350 0.002 0.000 0.191 29 E C 2.228 178.889 176.600 0.102 0.000 0.985 29 E CA 1.301 57.853 56.400 0.253 0.000 0.801 29 E CB -0.292 29.572 29.700 0.273 0.000 0.750 29 E HN 0.576 nan 8.360 nan 0.000 0.452 30 Q N 1.035 120.849 119.800 0.025 0.000 2.224 30 Q HA -0.161 4.180 4.340 0.002 0.000 0.203 30 Q C 1.883 177.823 176.000 -0.099 0.000 0.970 30 Q CA 1.207 56.993 55.803 -0.027 0.000 0.865 30 Q CB -0.113 28.607 28.738 -0.030 0.000 0.922 30 Q HN -0.083 nan 8.270 nan 0.000 0.445 31 K N 0.721 121.023 120.400 -0.164 0.000 2.211 31 K HA -0.039 4.283 4.320 0.002 0.000 0.203 31 K C 1.138 177.503 176.600 -0.391 0.000 1.050 31 K CA 1.661 57.763 56.287 -0.308 0.000 0.945 31 K CB -0.279 31.975 32.500 -0.411 0.000 0.732 31 K HN 0.508 nan 8.250 nan 0.000 0.451 32 G N -1.783 106.867 108.800 -0.250 0.000 2.192 32 G HA2 -0.180 3.781 3.960 0.002 0.000 0.193 32 G HA3 -0.180 3.781 3.960 0.002 0.000 0.193 32 G C -0.092 174.766 174.900 -0.070 0.000 0.999 32 G CA -0.133 44.847 45.100 -0.199 0.000 0.659 32 G HN 0.124 nan 8.290 nan 0.000 0.503 33 F N 1.062 121.110 119.950 0.164 0.000 2.444 33 F HA 0.609 5.138 4.527 0.003 0.000 0.331 33 F C 1.192 177.299 175.800 0.511 0.000 1.167 33 F CA -0.434 57.767 58.000 0.335 0.000 1.262 33 F CB 0.617 39.840 39.000 0.372 0.000 1.196 33 F HN 0.086 nan 8.300 nan 0.000 0.583 34 R N 2.343 123.248 120.500 0.677 0.000 2.255 34 R HA 0.463 4.805 4.340 0.002 0.000 0.326 34 R C -1.239 175.161 176.300 0.166 0.000 0.986 34 R CA -1.019 55.303 56.100 0.371 0.000 0.847 34 R CB 0.745 31.106 30.300 0.101 0.000 1.111 34 R HN 0.621 nan 8.270 nan 0.000 0.452 35 L N 5.828 126.970 121.223 -0.135 0.000 2.418 35 L HA 0.094 4.436 4.340 0.002 0.000 0.274 35 L C 0.072 176.779 176.870 -0.273 0.000 1.135 35 L CA 0.537 54.926 54.840 -0.752 0.000 0.870 35 L CB 1.536 43.108 42.059 -0.811 0.000 1.154 35 L HN 0.644 nan 8.230 nan 0.000 0.462 36 V N 4.546 124.231 119.914 -0.383 0.000 2.922 36 V HA 0.518 4.639 4.120 0.002 0.000 0.242 36 V C 0.662 176.604 176.094 -0.253 0.000 1.094 36 V CA 0.741 62.912 62.300 -0.214 0.000 1.106 36 V CB -0.094 31.602 31.823 -0.211 0.000 0.799 36 V HN 0.895 nan 8.190 nan 0.000 0.474 37 A N 0.120 122.688 122.820 -0.419 0.000 2.594 37 A HA 0.870 5.192 4.320 0.002 0.000 0.295 37 A C -1.168 176.222 177.584 -0.323 0.000 1.071 37 A CA -0.359 51.407 52.037 -0.453 0.000 0.685 37 A CB 2.153 20.549 19.000 -1.006 0.000 1.285 37 A HN 0.174 nan 8.150 nan 0.000 0.405 38 M N 1.982 121.572 119.600 -0.015 0.000 2.333 38 M HA 0.545 5.026 4.480 0.002 0.000 0.286 38 M C -1.829 174.635 176.300 0.274 0.000 1.113 38 M CA -0.256 55.129 55.300 0.143 0.000 0.959 38 M CB 1.846 34.441 32.600 -0.009 0.000 1.776 38 M HN 0.905 nan 8.290 nan 0.000 0.492 39 K N 2.579 123.171 120.400 0.320 0.000 2.556 39 K HA 0.616 4.938 4.320 0.002 0.000 0.274 39 K C -2.262 174.494 176.600 0.260 0.000 0.966 39 K CA -0.839 55.597 56.287 0.248 0.000 0.865 39 K CB 2.177 34.809 32.500 0.219 0.000 1.444 39 K HN 0.493 nan 8.250 nan 0.000 0.433 40 F N 3.510 123.490 119.950 0.050 0.000 2.467 40 F HA 0.648 5.177 4.527 0.003 0.000 0.336 40 F C -1.309 174.507 175.800 0.027 0.000 1.123 40 F CA -0.781 57.239 58.000 0.033 0.000 0.964 40 F CB 1.237 40.250 39.000 0.022 0.000 1.136 40 F HN 0.655 nan 8.300 nan 0.000 0.447 41 L N 3.394 124.413 121.223 -0.340 0.000 2.775 41 L HA 0.605 4.947 4.340 0.002 0.000 0.263 41 L C -1.623 175.059 176.870 -0.313 0.000 1.017 41 L CA -1.244 53.429 54.840 -0.279 0.000 0.891 41 L CB 2.055 44.051 42.059 -0.105 0.000 1.482 41 L HN 0.630 nan 8.230 nan 0.000 0.410 42 R N 1.936 122.291 120.500 -0.242 0.000 2.205 42 R HA 0.694 5.035 4.340 0.002 0.000 0.342 42 R C -0.225 176.004 176.300 -0.118 0.000 1.058 42 R CA -0.024 55.971 56.100 -0.175 0.000 0.904 42 R CB 1.220 31.425 30.300 -0.157 0.000 1.089 42 R HN 0.904 nan 8.270 nan 0.000 0.471 43 A N 3.530 126.323 122.820 -0.044 0.000 2.477 43 A HA 0.155 4.476 4.320 0.002 0.000 0.246 43 A C 0.385 177.922 177.584 -0.078 0.000 1.078 43 A CA -0.097 51.916 52.037 -0.040 0.000 0.770 43 A CB 0.345 19.410 19.000 0.108 0.000 1.011 43 A HN 0.910 nan 8.150 nan 0.000 0.494 44 S N 1.824 117.447 115.700 -0.127 0.000 2.600 44 S HA 0.127 4.599 4.470 0.002 0.000 0.265 44 S C 0.726 175.299 174.600 -0.044 0.000 1.325 44 S CA 0.284 58.431 58.200 -0.089 0.000 1.002 44 S CB 0.543 63.675 63.200 -0.114 0.000 0.921 44 S HN 0.717 nan 8.310 nan 0.000 0.554 45 E N 0.363 120.539 120.200 -0.040 0.000 2.077 45 E HA -0.193 4.159 4.350 0.002 0.000 0.193 45 E C 1.841 178.433 176.600 -0.013 0.000 0.989 45 E CA 1.368 57.749 56.400 -0.031 0.000 0.800 45 E CB -0.164 29.518 29.700 -0.030 0.000 0.746 45 E HN 0.798 nan 8.360 nan 0.000 0.452 46 E N 0.549 120.743 120.200 -0.010 0.000 2.051 46 E HA -0.226 4.125 4.350 0.002 0.000 0.192 46 E C 1.839 178.438 176.600 -0.002 0.000 0.991 46 E CA 1.491 57.892 56.400 0.003 0.000 0.799 46 E CB -0.299 29.395 29.700 -0.010 0.000 0.748 46 E HN 0.282 nan 8.360 nan 0.000 0.449 47 H N -0.215 118.748 119.070 -0.179 0.000 2.319 47 H HA -0.043 4.515 4.556 0.002 0.000 0.299 47 H C 2.002 177.162 175.328 -0.280 0.000 1.092 47 H CA 2.077 57.937 56.048 -0.314 0.000 1.302 47 H CB -0.276 29.216 29.762 -0.449 0.000 1.373 47 H HN 0.178 nan 8.280 nan 0.000 0.497 48 L N -0.094 121.061 121.223 -0.113 0.000 2.056 48 L HA -0.145 4.196 4.340 0.002 0.000 0.207 48 L C 2.445 179.388 176.870 0.122 0.000 1.078 48 L CA 1.364 56.193 54.840 -0.018 0.000 0.749 48 L CB -0.287 41.817 42.059 0.074 0.000 0.901 48 L HN 0.253 nan 8.230 nan 0.000 0.433 49 K N -0.527 119.936 120.400 0.105 0.000 2.097 49 K HA -0.179 4.143 4.320 0.002 0.000 0.206 49 K C 2.214 178.972 176.600 0.263 0.000 1.049 49 K CA 0.956 57.427 56.287 0.306 0.000 0.933 49 K CB -0.062 32.623 32.500 0.307 0.000 0.717 49 K HN 0.277 nan 8.250 nan 0.000 0.442 50 Q N -0.002 119.833 119.800 0.059 0.000 2.079 50 Q HA -0.187 4.154 4.340 0.002 0.000 0.200 50 Q C 2.083 178.042 176.000 -0.068 0.000 0.974 50 Q CA 1.618 57.402 55.803 -0.031 0.000 0.840 50 Q CB -0.504 28.160 28.738 -0.125 0.000 0.898 50 Q HN 0.516 nan 8.270 nan 0.000 0.430 51 H N -0.517 118.399 119.070 -0.257 0.000 2.353 51 H HA -0.153 4.405 4.556 0.002 0.000 0.300 51 H C 0.418 175.604 175.328 -0.236 0.000 1.090 51 H CA 1.531 57.390 56.048 -0.315 0.000 1.327 51 H CB -0.005 29.503 29.762 -0.423 0.000 1.383 51 H HN 0.158 nan 8.280 nan 0.000 0.508 52 Y N -0.586 119.806 120.300 0.154 0.000 2.645 52 Y HA 0.132 4.684 4.550 0.002 0.000 0.307 52 Y C 1.503 177.536 175.900 0.223 0.000 1.151 52 Y CA -0.343 57.888 58.100 0.218 0.000 1.291 52 Y CB -0.263 38.438 38.460 0.403 0.000 1.135 52 Y HN 0.260 nan 8.280 nan 0.000 0.523 53 I N 0.646 121.323 120.570 0.178 0.000 2.248 53 I HA -0.328 3.843 4.170 0.002 0.000 0.248 53 I C 1.633 177.746 176.117 -0.007 0.000 1.107 53 I CA 1.737 63.073 61.300 0.060 0.000 1.373 53 I CB -0.106 37.896 38.000 0.004 0.000 1.055 53 I HN 0.164 nan 8.210 nan 0.000 0.418 54 D N -0.130 120.294 120.400 0.039 0.000 2.264 54 D HA -0.065 4.577 4.640 0.002 0.000 0.208 54 D C 1.790 178.093 176.300 0.004 0.000 0.966 54 D CA 1.104 55.116 54.000 0.020 0.000 0.864 54 D CB -0.058 40.772 40.800 0.051 0.000 0.933 54 D HN 0.386 nan 8.370 nan 0.000 0.499 55 L N 0.497 121.748 121.223 0.047 0.000 2.700 55 L HA 0.161 4.503 4.340 0.002 0.000 0.234 55 L C 1.949 178.595 176.870 -0.374 0.000 1.156 55 L CA -0.132 54.702 54.840 -0.011 0.000 0.946 55 L CB 0.042 42.255 42.059 0.256 0.000 1.216 55 L HN -0.017 nan 8.230 nan 0.000 0.493 56 K N -0.729 119.281 120.400 -0.651 0.000 2.281 56 K HA -0.167 4.154 4.320 0.002 0.000 0.203 56 K C 0.410 176.493 176.600 -0.862 0.000 1.046 56 K CA 1.551 57.017 56.287 -1.369 0.000 0.938 56 K CB -0.050 31.957 32.500 -0.822 0.000 0.737 56 K HN 0.154 nan 8.250 nan 0.000 0.458 57 D N 0.544 120.660 120.400 -0.473 0.000 2.342 57 D HA 0.067 4.708 4.640 0.002 0.000 0.221 57 D C -0.229 175.903 176.300 -0.279 0.000 1.101 57 D CA 0.072 53.891 54.000 -0.301 0.000 0.837 57 D CB 0.290 40.974 40.800 -0.194 0.000 0.938 57 D HN 0.087 nan 8.370 nan 0.000 0.508 58 R N 0.686 120.946 120.500 -0.400 0.000 2.404 58 R HA 0.267 4.609 4.340 0.002 0.000 0.291 58 R C -1.534 174.497 176.300 -0.448 0.000 1.025 58 R CA -1.966 53.826 56.100 -0.513 0.000 0.991 58 R CB 0.162 29.814 30.300 -1.080 0.000 1.053 58 R HN -0.147 nan 8.270 nan 0.000 0.479 59 P HA -0.142 nan 4.420 nan 0.000 0.216 59 P C 0.877 178.153 177.300 -0.039 0.000 1.150 59 P CA 1.341 64.383 63.100 -0.098 0.000 0.843 59 P CB -0.067 31.637 31.700 0.007 0.000 0.787 60 F N -3.321 116.675 119.950 0.077 0.000 2.780 60 F HA 0.190 4.718 4.527 0.002 0.000 0.299 60 F C 1.855 177.709 175.800 0.089 0.000 1.146 60 F CA -0.529 57.508 58.000 0.061 0.000 1.428 60 F CB -1.631 37.386 39.000 0.030 0.000 1.115 60 F HN -0.199 nan 8.300 nan 0.000 0.583 61 F N 3.327 123.117 119.950 -0.268 0.000 2.095 61 F HA -0.010 4.519 4.527 0.002 0.000 0.298 61 F C -0.719 175.082 175.800 0.002 0.000 1.104 61 F CA 1.399 59.321 58.000 -0.130 0.000 1.232 61 F CB -1.657 37.210 39.000 -0.222 0.000 0.987 61 F HN -0.089 nan 8.300 nan 0.000 0.475 62 P HA -0.106 nan 4.420 nan 0.000 0.215 62 P C 1.777 179.045 177.300 -0.054 0.000 1.153 62 P CA 2.277 65.342 63.100 -0.058 0.000 0.853 62 P CB -0.587 31.140 31.700 0.044 0.000 0.788 63 G N -0.226 108.591 108.800 0.029 0.000 2.422 63 G HA2 -0.223 3.738 3.960 0.002 0.000 0.218 63 G HA3 -0.223 3.738 3.960 0.002 0.000 0.218 63 G C 1.455 176.389 174.900 0.056 0.000 1.140 63 G CA 0.484 45.616 45.100 0.052 0.000 0.775 63 G HN 0.233 nan 8.290 nan 0.000 0.545 64 L N 0.850 122.092 121.223 0.031 0.000 2.017 64 L HA 0.018 4.359 4.340 0.002 0.000 0.208 64 L C 2.842 179.670 176.870 -0.071 0.000 1.073 64 L CA 1.528 56.357 54.840 -0.019 0.000 0.745 64 L CB -0.641 41.372 42.059 -0.076 0.000 0.894 64 L HN 0.056 nan 8.230 nan 0.000 0.432 65 V N 0.098 119.886 119.914 -0.210 0.000 2.343 65 V HA -0.322 3.799 4.120 0.002 0.000 0.247 65 V C 2.689 178.746 176.094 -0.062 0.000 1.051 65 V CA 2.172 64.373 62.300 -0.166 0.000 1.036 65 V CB -0.743 30.869 31.823 -0.353 0.000 0.654 65 V HN 0.564 nan 8.190 nan 0.000 0.451 66 K N -0.630 119.747 120.400 -0.038 0.000 2.032 66 K HA -0.269 4.052 4.320 0.002 0.000 0.209 66 K C 2.267 178.888 176.600 0.035 0.000 1.048 66 K CA 2.191 58.480 56.287 0.005 0.000 0.927 66 K CB -0.446 32.070 32.500 0.027 0.000 0.712 66 K HN 0.501 nan 8.250 nan 0.000 0.441 67 Y N 0.500 120.791 120.300 -0.015 0.000 2.242 67 Y HA -0.133 4.418 4.550 0.002 0.000 0.291 67 Y C 1.824 177.740 175.900 0.027 0.000 1.137 67 Y CA 1.488 59.590 58.100 0.004 0.000 1.181 67 Y CB 0.025 38.486 38.460 0.002 0.000 0.989 67 Y HN 0.078 nan 8.280 nan 0.000 0.527 68 M N 0.276 119.768 119.600 -0.180 0.000 2.476 68 M HA -0.145 4.336 4.480 0.002 0.000 0.262 68 M C 1.643 177.866 176.300 -0.129 0.000 1.079 68 M CA 1.041 56.248 55.300 -0.155 0.000 1.104 68 M CB -1.035 31.649 32.600 0.139 0.000 1.409 68 M HN 0.478 nan 8.290 nan 0.000 0.467 69 N N 0.295 118.927 118.700 -0.114 0.000 2.336 69 N HA -0.042 4.699 4.740 0.002 0.000 0.189 69 N C 1.215 176.655 175.510 -0.117 0.000 1.113 69 N CA 0.621 53.616 53.050 -0.091 0.000 0.858 69 N CB 0.432 38.884 38.487 -0.058 0.000 0.970 69 N HN 0.283 nan 8.380 nan 0.000 0.471 70 S N -1.090 114.505 115.700 -0.175 0.000 2.562 70 S HA 0.259 4.731 4.470 0.002 0.000 0.221 70 S C 0.801 175.331 174.600 -0.116 0.000 0.975 70 S CA 0.229 58.354 58.200 -0.125 0.000 0.918 70 S CB 0.293 63.433 63.200 -0.100 0.000 0.772 70 S HN 0.316 nan 8.310 nan 0.000 0.531 71 G N 0.972 109.681 108.800 -0.152 0.000 2.559 71 G HA2 0.555 4.516 3.960 0.002 0.000 0.291 71 G HA3 0.555 4.516 3.960 0.002 0.000 0.291 71 G C -3.528 171.278 174.900 -0.156 0.000 1.424 71 G CA -1.223 43.807 45.100 -0.117 0.000 0.786 71 G HN 0.070 nan 8.290 nan 0.000 0.485 72 P HA 0.427 nan 4.420 nan 0.000 0.274 72 P C 0.020 177.193 177.300 -0.211 0.000 1.237 72 P CA -0.161 62.717 63.100 -0.370 0.000 0.793 72 P CB 1.596 32.765 31.700 -0.885 0.000 0.977 73 V N -0.576 119.228 119.914 -0.184 0.000 2.919 73 V HA 0.566 4.687 4.120 0.002 0.000 0.316 73 V C -0.366 175.768 176.094 0.066 0.000 1.077 73 V CA -1.040 61.241 62.300 -0.032 0.000 0.977 73 V CB 1.931 33.742 31.823 -0.019 0.000 1.039 73 V HN 0.222 nan 8.190 nan 0.000 0.441 74 V N 2.932 122.919 119.914 0.122 0.000 2.350 74 V HA 0.753 4.874 4.120 0.002 0.000 0.276 74 V C 0.681 176.764 176.094 -0.018 0.000 1.028 74 V CA 0.132 62.531 62.300 0.164 0.000 0.860 74 V CB 0.861 32.775 31.823 0.152 0.000 0.990 74 V HN 1.306 nan 8.190 nan 0.000 0.453 75 A N 7.140 129.966 122.820 0.010 0.000 2.290 75 A HA 0.940 5.262 4.320 0.002 0.000 0.310 75 A C -0.401 177.287 177.584 0.173 0.000 1.202 75 A CA -0.438 51.549 52.037 -0.083 0.000 0.837 75 A CB 0.749 19.750 19.000 0.001 0.000 1.139 75 A HN 0.821 nan 8.150 nan 0.000 0.509 76 M N 1.740 121.320 119.600 -0.033 0.000 2.575 76 M HA 0.487 4.968 4.480 0.002 0.000 0.284 76 M C -1.348 174.884 176.300 -0.113 0.000 1.253 76 M CA -0.660 54.613 55.300 -0.045 0.000 0.861 76 M CB 2.659 35.197 32.600 -0.104 0.000 1.733 76 M HN 0.325 nan 8.290 nan 0.000 0.462 77 V N 0.871 120.589 119.914 -0.327 0.000 2.540 77 V HA 0.524 4.646 4.120 0.002 0.000 0.302 77 V C -1.639 174.213 176.094 -0.403 0.000 1.035 77 V CA -0.501 61.655 62.300 -0.239 0.000 0.873 77 V CB 1.628 33.267 31.823 -0.307 0.000 0.992 77 V HN 0.804 nan 8.190 nan 0.000 0.428 78 W N 1.891 123.099 121.300 -0.153 0.000 2.761 78 W HA 0.668 5.329 4.660 0.002 0.000 0.340 78 W C -0.036 176.428 176.519 -0.092 0.000 1.072 78 W CA -0.420 56.856 57.345 -0.115 0.000 1.215 78 W CB 1.577 30.927 29.460 -0.183 0.000 1.420 78 W HN 0.528 nan 8.180 nan 0.000 0.519 79 E N 1.691 122.030 120.200 0.232 0.000 2.222 79 E HA 0.720 5.072 4.350 0.002 0.000 0.267 79 E C -0.198 176.604 176.600 0.338 0.000 0.884 79 E CA -0.521 55.978 56.400 0.165 0.000 0.764 79 E CB 1.734 31.482 29.700 0.079 0.000 1.169 79 E HN 0.670 nan 8.360 nan 0.000 0.413 80 G N 2.190 111.165 108.800 0.293 0.000 2.313 80 G HA2 0.190 4.151 3.960 0.002 0.000 0.296 80 G HA3 0.190 4.151 3.960 0.002 0.000 0.296 80 G C -1.698 173.421 174.900 0.364 0.000 1.356 80 G CA -0.948 44.447 45.100 0.491 0.000 0.833 80 G HN 0.519 nan 8.290 nan 0.000 0.552 81 L N 0.864 122.341 121.223 0.423 0.000 2.534 81 L HA 0.388 4.729 4.340 0.002 0.000 0.271 81 L C 1.044 178.096 176.870 0.303 0.000 1.178 81 L CA 1.054 56.062 54.840 0.280 0.000 0.907 81 L CB -0.737 41.523 42.059 0.334 0.000 1.164 81 L HN 0.801 nan 8.230 nan 0.000 0.482 82 N N 1.991 120.796 118.700 0.175 0.000 2.708 82 N HA -0.237 4.504 4.740 0.002 0.000 0.249 82 N C 0.946 176.533 175.510 0.129 0.000 1.097 82 N CA 0.758 53.891 53.050 0.138 0.000 0.710 82 N CB -0.721 37.848 38.487 0.137 0.000 1.032 82 N HN 0.541 nan 8.380 nan 0.000 0.551 83 V N -0.790 119.162 119.914 0.064 0.000 2.626 83 V HA -0.143 3.978 4.120 0.002 0.000 0.252 83 V C 1.792 177.808 176.094 -0.130 0.000 1.067 83 V CA 1.924 64.094 62.300 -0.217 0.000 1.081 83 V CB 0.061 31.584 31.823 -0.499 0.000 0.686 83 V HN 0.351 nan 8.190 nan 0.000 0.468 84 V N 0.135 120.032 119.914 -0.027 0.000 2.261 84 V HA -0.254 3.868 4.120 0.002 0.000 0.246 84 V C 2.506 178.605 176.094 0.008 0.000 1.047 84 V CA 2.533 64.832 62.300 -0.001 0.000 1.015 84 V CB -0.699 31.139 31.823 0.026 0.000 0.642 84 V HN 0.522 nan 8.190 nan 0.000 0.446 85 K N -0.323 120.093 120.400 0.026 0.000 2.025 85 K HA -0.123 4.198 4.320 0.002 0.000 0.207 85 K C 2.233 178.854 176.600 0.034 0.000 1.049 85 K CA 1.843 58.148 56.287 0.031 0.000 0.933 85 K CB -0.490 32.034 32.500 0.039 0.000 0.714 85 K HN 0.443 nan 8.250 nan 0.000 0.438 86 T N 0.459 115.051 114.554 0.062 0.000 2.788 86 T HA -0.103 4.248 4.350 0.002 0.000 0.268 86 T C 1.929 176.657 174.700 0.047 0.000 1.044 86 T CA 1.405 63.561 62.100 0.094 0.000 1.139 86 T CB -0.484 68.530 68.868 0.243 0.000 0.867 86 T HN 0.467 nan 8.240 nan 0.000 0.454 87 G N 1.314 110.117 108.800 0.005 0.000 2.446 87 G HA2 -0.095 3.866 3.960 0.002 0.000 0.217 87 G HA3 -0.095 3.866 3.960 0.002 0.000 0.217 87 G C 1.858 176.783 174.900 0.042 0.000 1.168 87 G CA 0.944 46.072 45.100 0.045 0.000 0.771 87 G HN 0.573 nan 8.290 nan 0.000 0.551 88 A N 0.125 122.955 122.820 0.016 0.000 1.892 88 A HA -0.018 4.303 4.320 0.002 0.000 0.218 88 A C 2.632 180.216 177.584 0.000 0.000 1.188 88 A CA 2.083 54.122 52.037 0.003 0.000 0.631 88 A CB -0.792 18.208 19.000 0.000 0.000 0.822 88 A HN 0.298 nan 8.150 nan 0.000 0.447 89 V N -0.186 119.726 119.914 -0.004 0.000 2.343 89 V HA -0.337 3.784 4.120 0.002 0.000 0.247 89 V C 2.656 178.729 176.094 -0.036 0.000 1.051 89 V CA 2.359 64.650 62.300 -0.015 0.000 1.036 89 V CB -0.703 31.114 31.823 -0.011 0.000 0.654 89 V HN 0.596 nan 8.190 nan 0.000 0.451 90 M N -0.782 118.781 119.600 -0.062 0.000 2.159 90 M HA -0.151 4.330 4.480 0.002 0.000 0.263 90 M C 2.089 178.353 176.300 -0.060 0.000 1.063 90 M CA 1.828 57.057 55.300 -0.119 0.000 1.110 90 M CB -0.428 31.995 32.600 -0.295 0.000 1.374 90 M HN 0.273 nan 8.290 nan 0.000 0.411 91 L N -0.482 120.739 121.223 -0.003 0.000 2.093 91 L HA 0.053 4.394 4.340 0.002 0.000 0.208 91 L C 1.282 178.164 176.870 0.020 0.000 1.085 91 L CA 0.715 55.578 54.840 0.039 0.000 0.755 91 L CB -1.207 40.884 42.059 0.053 0.000 0.904 91 L HN 0.553 nan 8.230 nan 0.000 0.435 92 G N -0.179 108.622 108.800 0.002 0.000 2.549 92 G HA2 -0.136 3.826 3.960 0.002 0.000 0.404 92 G HA3 -0.136 3.826 3.960 0.002 0.000 0.404 92 G C -0.764 174.140 174.900 0.006 0.000 1.292 92 G CA -0.856 44.243 45.100 -0.003 0.000 0.935 92 G HN 0.028 nan 8.290 nan 0.000 0.512 93 E N -0.236 119.967 120.200 0.005 0.000 2.374 93 E HA 0.388 4.739 4.350 0.002 0.000 0.260 93 E C 1.783 178.394 176.600 0.019 0.000 1.101 93 E CA 0.293 56.699 56.400 0.010 0.000 0.907 93 E CB 0.570 30.273 29.700 0.005 0.000 1.014 93 E HN 0.528 nan 8.360 nan 0.000 0.427 94 T N 1.157 115.726 114.554 0.025 0.000 2.665 94 T HA -0.194 4.158 4.350 0.002 0.000 0.268 94 T C 0.954 175.670 174.700 0.027 0.000 1.035 94 T CA 1.330 63.452 62.100 0.036 0.000 1.151 94 T CB -0.186 68.707 68.868 0.041 0.000 0.862 94 T HN 0.285 nan 8.240 nan 0.000 0.438 95 N N 1.926 120.634 118.700 0.014 0.000 2.401 95 N HA 0.120 4.861 4.740 0.002 0.000 0.255 95 N C -2.187 173.327 175.510 0.007 0.000 1.110 95 N CA -2.242 50.811 53.050 0.005 0.000 0.949 95 N CB 1.526 40.011 38.487 -0.003 0.000 1.110 95 N HN -0.028 nan 8.380 nan 0.000 0.490 96 P HA -0.121 nan 4.420 nan 0.000 0.218 96 P C 0.761 178.061 177.300 -0.001 0.000 1.146 96 P CA 1.095 64.201 63.100 0.010 0.000 0.813 96 P CB 0.161 31.873 31.700 0.020 0.000 0.778 97 A N 0.065 122.883 122.820 -0.003 0.000 1.948 97 A HA -0.223 4.098 4.320 0.002 0.000 0.220 97 A C 1.771 179.349 177.584 -0.009 0.000 1.177 97 A CA 2.129 54.161 52.037 -0.007 0.000 0.636 97 A CB -1.154 17.841 19.000 -0.008 0.000 0.815 97 A HN 0.128 nan 8.150 nan 0.000 0.449 98 D N -0.368 120.028 120.400 -0.007 0.000 2.360 98 D HA 0.122 4.763 4.640 0.002 0.000 0.210 98 D C 0.049 176.343 176.300 -0.010 0.000 1.047 98 D CA 0.236 54.231 54.000 -0.007 0.000 0.854 98 D CB 0.165 40.963 40.800 -0.004 0.000 0.936 98 D HN 0.265 nan 8.370 nan 0.000 0.514 99 S N 1.514 117.208 115.700 -0.011 0.000 2.545 99 S HA 0.195 4.667 4.470 0.002 0.000 0.275 99 S C 0.526 175.108 174.600 -0.029 0.000 1.299 99 S CA -0.591 57.600 58.200 -0.016 0.000 1.048 99 S CB 1.680 64.874 63.200 -0.010 0.000 0.938 99 S HN -0.066 nan 8.310 nan 0.000 0.496 100 K N 2.418 122.797 120.400 -0.035 0.000 2.154 100 K HA 0.343 4.665 4.320 0.002 0.000 0.264 100 K C -2.679 173.882 176.600 -0.065 0.000 1.008 100 K CA -2.489 53.772 56.287 -0.044 0.000 0.937 100 K CB 0.001 32.477 32.500 -0.041 0.000 1.002 100 K HN 0.271 nan 8.250 nan 0.000 0.469 101 P HA -0.061 nan 4.420 nan 0.000 0.264 101 P C 0.707 177.947 177.300 -0.100 0.000 1.183 101 P CA 1.038 64.081 63.100 -0.095 0.000 0.763 101 P CB 0.351 32.004 31.700 -0.078 0.000 0.807 102 G N 1.435 110.154 108.800 -0.135 0.000 2.284 102 G HA2 -0.206 3.755 3.960 0.002 0.000 0.216 102 G HA3 -0.206 3.755 3.960 0.002 0.000 0.216 102 G C 0.376 175.201 174.900 -0.125 0.000 1.009 102 G CA 0.205 45.230 45.100 -0.125 0.000 0.625 102 G HN 0.812 nan 8.290 nan 0.000 0.501 103 T N -0.526 113.960 114.554 -0.113 0.000 2.849 103 T HA 0.700 5.051 4.350 0.002 0.000 0.284 103 T C 1.760 176.404 174.700 -0.093 0.000 1.004 103 T CA -0.047 62.002 62.100 -0.085 0.000 1.021 103 T CB 1.570 70.406 68.868 -0.053 0.000 1.013 103 T HN 0.253 nan 8.240 nan 0.000 0.527 104 I N 0.709 121.276 120.570 -0.005 0.000 2.127 104 I HA -0.170 4.001 4.170 0.002 0.000 0.241 104 I C 3.113 179.308 176.117 0.129 0.000 1.075 104 I CA 1.422 62.798 61.300 0.126 0.000 1.334 104 I CB -0.324 37.796 38.000 0.200 0.000 1.040 104 I HN 0.688 nan 8.210 nan 0.000 0.405 105 R N 0.534 121.083 120.500 0.082 0.000 2.092 105 R HA -0.090 4.251 4.340 0.002 0.000 0.231 105 R C 2.397 178.705 176.300 0.013 0.000 1.119 105 R CA 1.371 57.516 56.100 0.075 0.000 0.970 105 R CB -0.719 29.615 30.300 0.057 0.000 0.864 105 R HN 0.465 nan 8.270 nan 0.000 0.440 106 G N 1.048 109.822 108.800 -0.043 0.000 2.432 106 G HA2 -0.235 3.726 3.960 0.002 0.000 0.219 106 G HA3 -0.235 3.726 3.960 0.002 0.000 0.219 106 G C 0.860 175.675 174.900 -0.142 0.000 1.135 106 G CA 0.815 45.870 45.100 -0.075 0.000 0.767 106 G HN 0.205 nan 8.290 nan 0.000 0.550 107 D N -0.434 119.794 120.400 -0.287 0.000 2.213 107 D HA 0.065 4.706 4.640 0.002 0.000 0.205 107 D C 1.309 177.329 176.300 -0.465 0.000 0.961 107 D CA 0.544 54.214 54.000 -0.551 0.000 0.853 107 D CB 0.031 40.185 40.800 -1.077 0.000 0.967 107 D HN 0.372 nan 8.370 nan 0.000 0.496 108 F N -0.357 119.599 119.950 0.010 0.000 2.767 108 F HA 0.197 4.725 4.527 0.002 0.000 0.323 108 F C 0.833 176.645 175.800 0.019 0.000 1.091 108 F CA -0.739 57.271 58.000 0.016 0.000 1.192 108 F CB 0.188 39.201 39.000 0.023 0.000 1.056 108 F HN -0.023 nan 8.300 nan 0.000 0.571 109 C N -1.895 117.503 119.300 0.164 0.000 3.340 109 C HA 0.733 5.194 4.460 0.002 0.000 0.333 109 C C 0.814 175.838 174.990 0.056 0.000 1.464 109 C CA -0.768 58.315 59.018 0.108 0.000 1.337 109 C CB 1.237 29.042 27.740 0.108 0.000 1.740 109 C HN 0.251 nan 8.230 nan 0.000 0.450 110 I N -0.282 120.311 120.570 0.038 0.000 4.046 110 I HA 0.220 4.391 4.170 0.002 0.000 0.285 110 I C 0.534 176.654 176.117 0.005 0.000 1.183 110 I CA 0.294 61.605 61.300 0.018 0.000 1.337 110 I CB 0.190 38.199 38.000 0.015 0.000 1.478 110 I HN 0.794 nan 8.210 nan 0.000 0.452 111 Q N 1.087 120.886 119.800 -0.001 0.000 2.309 111 Q HA 0.253 4.594 4.340 0.002 0.000 0.264 111 Q C 0.488 176.473 176.000 -0.025 0.000 1.008 111 Q CA -0.179 55.612 55.803 -0.020 0.000 0.853 111 Q CB 3.192 31.909 28.738 -0.036 0.000 1.314 111 Q HN 0.079 nan 8.270 nan 0.000 0.448 112 V N 3.816 123.709 119.914 -0.034 0.000 2.490 112 V HA -0.098 4.023 4.120 0.002 0.000 0.250 112 V C 1.375 177.439 176.094 -0.049 0.000 1.061 112 V CA 2.741 65.021 62.300 -0.033 0.000 1.064 112 V CB -0.400 31.397 31.823 -0.044 0.000 0.670 112 V HN 0.966 nan 8.190 nan 0.000 0.461 113 G N -0.327 108.417 108.800 -0.093 0.000 2.598 113 G HA2 -0.054 3.908 3.960 0.002 0.000 0.215 113 G HA3 -0.054 3.908 3.960 0.002 0.000 0.215 113 G C 0.988 175.767 174.900 -0.201 0.000 1.131 113 G CA -0.048 44.959 45.100 -0.155 0.000 0.785 113 G HN 0.421 nan 8.290 nan 0.000 0.539 114 R N 0.831 121.267 120.500 -0.106 0.000 2.738 114 R HA 0.131 4.472 4.340 0.002 0.000 0.280 114 R C -0.133 176.191 176.300 0.040 0.000 1.456 114 R CA -0.359 55.711 56.100 -0.051 0.000 1.612 114 R CB 0.154 30.412 30.300 -0.070 0.000 1.286 114 R HN 0.405 nan 8.270 nan 0.000 0.660 115 N N 1.540 120.285 118.700 0.075 0.000 2.273 115 N HA 0.002 4.744 4.740 0.002 0.000 0.231 115 N C 1.188 176.769 175.510 0.119 0.000 1.134 115 N CA -0.111 52.991 53.050 0.087 0.000 0.856 115 N CB -0.341 38.188 38.487 0.071 0.000 1.068 115 N HN 0.593 nan 8.380 nan 0.000 0.510 116 I N -3.809 116.842 120.570 0.135 0.000 3.703 116 I HA -0.369 3.802 4.170 0.002 0.000 0.170 116 I C -0.504 175.681 176.117 0.114 0.000 0.398 116 I CA 1.410 62.786 61.300 0.127 0.000 1.243 116 I CB -1.382 36.685 38.000 0.112 0.000 1.073 116 I HN 0.243 nan 8.210 nan 0.000 0.250 117 I N -0.322 120.322 120.570 0.123 0.000 2.842 117 I HA 0.543 4.714 4.170 0.002 0.000 0.297 117 I C -0.969 175.232 176.117 0.140 0.000 1.380 117 I CA -0.747 60.614 61.300 0.102 0.000 1.018 117 I CB 2.025 40.075 38.000 0.083 0.000 1.311 117 I HN 0.297 nan 8.210 nan 0.000 0.439 118 H N 4.583 123.665 119.070 0.020 0.000 2.538 118 H HA 0.834 5.391 4.556 0.002 0.000 0.353 118 H C -0.896 174.433 175.328 0.002 0.000 1.109 118 H CA -0.226 55.857 56.048 0.059 0.000 1.192 118 H CB 2.064 31.890 29.762 0.107 0.000 1.555 118 H HN 0.708 nan 8.280 nan 0.000 0.518 119 G N 2.004 110.374 108.800 -0.716 0.000 2.563 119 G HA2 0.408 4.369 3.960 0.002 0.000 0.302 119 G HA3 0.408 4.369 3.960 0.002 0.000 0.302 119 G C -1.035 173.512 174.900 -0.587 0.000 1.301 119 G CA -0.908 43.897 45.100 -0.491 0.000 0.965 119 G HN 0.691 nan 8.290 nan 0.000 0.480 120 S N 0.112 115.753 115.700 -0.098 0.000 2.568 120 S HA 0.140 4.611 4.470 0.002 0.000 0.282 120 S C 0.859 175.471 174.600 0.021 0.000 1.338 120 S CA 0.277 58.534 58.200 0.096 0.000 1.045 120 S CB 1.223 64.536 63.200 0.188 0.000 0.873 120 S HN 0.803 nan 8.310 nan 0.000 0.516 121 D N -0.579 119.859 120.400 0.063 0.000 2.369 121 D HA 0.101 4.743 4.640 0.002 0.000 0.211 121 D C 0.346 176.674 176.300 0.048 0.000 1.077 121 D CA -0.046 53.980 54.000 0.045 0.000 0.842 121 D CB 0.001 40.838 40.800 0.062 0.000 0.947 121 D HN 0.428 nan 8.370 nan 0.000 0.509 122 S N -2.095 113.640 115.700 0.057 0.000 2.615 122 S HA 0.276 4.748 4.470 0.002 0.000 0.268 122 S C 0.560 175.193 174.600 0.056 0.000 1.146 122 S CA -0.389 57.841 58.200 0.050 0.000 0.818 122 S CB 1.165 64.392 63.200 0.045 0.000 1.111 122 S HN -0.207 nan 8.310 nan 0.000 0.465 123 V N 1.956 121.899 119.914 0.047 0.000 2.295 123 V HA -0.155 3.967 4.120 0.002 0.000 0.246 123 V C 2.772 178.896 176.094 0.050 0.000 1.049 123 V CA 2.438 64.767 62.300 0.047 0.000 1.024 123 V CB -0.908 30.938 31.823 0.037 0.000 0.648 123 V HN 1.002 nan 8.190 nan 0.000 0.447 124 K N -0.071 120.355 120.400 0.042 0.000 2.026 124 K HA -0.186 4.136 4.320 0.002 0.000 0.208 124 K C 2.375 179.001 176.600 0.044 0.000 1.048 124 K CA 1.915 58.224 56.287 0.038 0.000 0.929 124 K CB -0.250 32.268 32.500 0.030 0.000 0.713 124 K HN 0.420 nan 8.250 nan 0.000 0.439 125 S N 0.535 116.268 115.700 0.055 0.000 2.359 125 S HA -0.161 4.310 4.470 0.002 0.000 0.224 125 S C 2.012 176.669 174.600 0.095 0.000 1.035 125 S CA 1.252 59.492 58.200 0.068 0.000 1.018 125 S CB -0.339 62.915 63.200 0.091 0.000 0.876 125 S HN 0.550 nan 8.310 nan 0.000 0.448 126 A N 1.705 124.593 122.820 0.114 0.000 1.883 126 A HA -0.147 4.175 4.320 0.002 0.000 0.217 126 A C 2.085 179.739 177.584 0.116 0.000 1.186 126 A CA 1.419 53.546 52.037 0.150 0.000 0.624 126 A CB -0.488 18.590 19.000 0.130 0.000 0.822 126 A HN 0.340 nan 8.150 nan 0.000 0.444 127 E N -0.198 120.049 120.200 0.079 0.000 2.106 127 E HA -0.171 4.181 4.350 0.002 0.000 0.192 127 E C 1.986 178.618 176.600 0.053 0.000 0.984 127 E CA 1.278 57.717 56.400 0.065 0.000 0.806 127 E CB -0.342 29.386 29.700 0.047 0.000 0.750 127 E HN 0.749 nan 8.360 nan 0.000 0.458 128 K N 1.148 121.570 120.400 0.037 0.000 2.032 128 K HA -0.199 4.122 4.320 0.002 0.000 0.209 128 K C 1.892 178.496 176.600 0.006 0.000 1.048 128 K CA 1.631 57.926 56.287 0.013 0.000 0.927 128 K CB 0.011 32.508 32.500 -0.004 0.000 0.712 128 K HN 0.036 nan 8.250 nan 0.000 0.441 129 E N 0.352 120.555 120.200 0.005 0.000 2.107 129 E HA -0.115 4.237 4.350 0.002 0.000 0.191 129 E C 2.084 178.636 176.600 -0.080 0.000 0.982 129 E CA 1.141 57.495 56.400 -0.077 0.000 0.809 129 E CB -0.018 29.575 29.700 -0.178 0.000 0.756 129 E HN 0.338 nan 8.360 nan 0.000 0.459 130 I N 0.696 121.300 120.570 0.057 0.000 2.226 130 I HA -0.268 3.903 4.170 0.002 0.000 0.245 130 I C 2.287 178.547 176.117 0.238 0.000 1.100 130 I CA 0.843 62.285 61.300 0.237 0.000 1.374 130 I CB -0.141 37.975 38.000 0.194 0.000 1.057 130 I HN 0.011 nan 8.210 nan 0.000 0.413 131 S N 0.720 116.496 115.700 0.127 0.000 2.382 131 S HA -0.158 4.313 4.470 0.002 0.000 0.228 131 S C 1.861 176.499 174.600 0.064 0.000 1.027 131 S CA 1.208 59.463 58.200 0.093 0.000 0.991 131 S CB -0.326 62.902 63.200 0.047 0.000 0.823 131 S HN 0.318 nan 8.310 nan 0.000 0.469 132 L N -0.040 121.190 121.223 0.012 0.000 2.044 132 L HA 0.111 4.452 4.340 0.002 0.000 0.205 132 L C 1.681 178.493 176.870 -0.095 0.000 1.075 132 L CA 1.633 56.405 54.840 -0.113 0.000 0.747 132 L CB -0.607 41.285 42.059 -0.278 0.000 0.903 132 L HN 0.350 nan 8.230 nan 0.000 0.435 133 W N -1.591 119.618 121.300 -0.152 0.000 2.576 133 W HA 0.142 4.804 4.660 0.003 0.000 0.270 133 W C 0.329 176.604 176.519 -0.406 0.000 1.255 133 W CA -0.065 57.152 57.345 -0.212 0.000 1.314 133 W CB -0.003 29.206 29.460 -0.419 0.000 1.101 133 W HN -0.104 nan 8.180 nan 0.000 0.595 134 F N 0.672 120.768 119.950 0.244 0.000 2.532 134 F HA 0.362 4.890 4.527 0.003 0.000 0.321 134 F C 0.436 176.292 175.800 0.093 0.000 1.089 134 F CA -1.662 56.437 58.000 0.165 0.000 0.926 134 F CB 1.116 40.213 39.000 0.162 0.000 1.168 134 F HN -0.529 nan 8.300 nan 0.000 0.459 135 K N 3.399 123.953 120.400 0.256 0.000 2.295 135 K HA 0.168 4.490 4.320 0.002 0.000 0.270 135 K C -1.862 174.839 176.600 0.169 0.000 1.011 135 K CA -1.271 55.112 56.287 0.161 0.000 0.953 135 K CB 0.524 33.087 32.500 0.106 0.000 0.956 135 K HN 0.240 nan 8.250 nan 0.000 0.477 136 P HA -0.276 nan 4.420 nan 0.000 0.216 136 P C 0.891 178.228 177.300 0.061 0.000 1.154 136 P CA 1.398 64.544 63.100 0.076 0.000 0.865 136 P CB 0.134 31.865 31.700 0.052 0.000 0.789 137 E N 0.268 120.506 120.200 0.063 0.000 2.418 137 E HA -0.177 4.174 4.350 0.002 0.000 0.197 137 E C 1.187 177.822 176.600 0.059 0.000 1.026 137 E CA 1.044 57.474 56.400 0.050 0.000 0.862 137 E CB -0.774 28.953 29.700 0.044 0.000 0.799 137 E HN 0.401 nan 8.360 nan 0.000 0.518 138 E N 0.667 120.925 120.200 0.097 0.000 2.481 138 E HA 0.125 4.476 4.350 0.002 0.000 0.195 138 E C 0.209 176.804 176.600 -0.008 0.000 1.047 138 E CA -0.017 56.450 56.400 0.113 0.000 0.867 138 E CB 0.232 30.116 29.700 0.307 0.000 0.858 138 E HN 0.236 nan 8.360 nan 0.000 0.513 139 L N 2.216 123.416 121.223 -0.039 0.000 2.257 139 L HA 0.284 4.625 4.340 0.002 0.000 0.290 139 L C -0.238 176.611 176.870 -0.035 0.000 1.044 139 L CA -0.531 54.246 54.840 -0.104 0.000 0.810 139 L CB 1.177 43.172 42.059 -0.106 0.000 1.193 139 L HN -0.161 nan 8.230 nan 0.000 0.425 140 V N 2.221 122.127 119.914 -0.014 0.000 2.407 140 V HA 0.146 4.267 4.120 0.002 0.000 0.278 140 V C -0.032 176.133 176.094 0.117 0.000 1.037 140 V CA -0.580 61.758 62.300 0.065 0.000 0.900 140 V CB 1.926 33.808 31.823 0.099 0.000 0.983 140 V HN 0.692 nan 8.190 nan 0.000 0.459 141 D N 4.102 124.560 120.400 0.096 0.000 2.277 141 D HA 0.556 5.198 4.640 0.002 0.000 0.249 141 D C -0.841 175.572 176.300 0.190 0.000 1.134 141 D CA 0.019 54.059 54.000 0.066 0.000 0.863 141 D CB 0.600 41.415 40.800 0.025 0.000 1.143 141 D HN 0.568 nan 8.370 nan 0.000 0.458 142 Y N 0.305 120.597 120.300 -0.014 0.000 2.702 142 Y HA 0.401 4.952 4.550 0.002 0.000 0.336 142 Y C -1.779 174.126 175.900 0.008 0.000 1.203 142 Y CA -1.405 56.692 58.100 -0.004 0.000 1.072 142 Y CB 0.885 39.345 38.460 -0.000 0.000 1.327 142 Y HN 0.206 nan 8.280 nan 0.000 0.456 143 K N 2.006 122.448 120.400 0.071 0.000 2.307 143 K HA 0.504 4.825 4.320 0.002 0.000 0.263 143 K C -0.452 176.223 176.600 0.124 0.000 0.973 143 K CA -0.657 55.620 56.287 -0.016 0.000 0.846 143 K CB 1.667 34.142 32.500 -0.042 0.000 1.100 143 K HN 0.864 nan 8.250 nan 0.000 0.438 144 S N 2.848 118.621 115.700 0.122 0.000 2.552 144 S HA -0.063 4.408 4.470 0.002 0.000 0.289 144 S C 1.669 176.405 174.600 0.227 0.000 1.304 144 S CA -0.369 57.970 58.200 0.231 0.000 1.063 144 S CB -0.037 63.309 63.200 0.242 0.000 0.848 144 S HN 0.825 nan 8.310 nan 0.000 0.499 145 C N 3.734 123.160 119.300 0.210 0.000 2.419 145 C HA 0.200 4.662 4.460 0.002 0.000 0.283 145 C C 2.089 177.221 174.990 0.236 0.000 1.373 145 C CA 0.456 59.587 59.018 0.189 0.000 1.781 145 C CB -1.994 25.837 27.740 0.152 0.000 1.886 145 C HN 0.886 nan 8.230 nan 0.000 0.520 146 A N -0.640 122.327 122.820 0.246 0.000 2.387 146 A HA 0.186 4.507 4.320 0.002 0.000 0.234 146 A C 1.677 179.419 177.584 0.263 0.000 1.253 146 A CA 0.610 52.824 52.037 0.295 0.000 0.894 146 A CB -1.136 17.986 19.000 0.202 0.000 0.963 146 A HN 0.821 nan 8.150 nan 0.000 0.508 147 H N 0.827 119.991 119.070 0.156 0.000 2.357 147 H HA -0.185 4.373 4.556 0.002 0.000 0.296 147 H C 0.892 176.272 175.328 0.087 0.000 1.108 147 H CA 2.335 58.475 56.048 0.155 0.000 1.273 147 H CB 0.149 29.995 29.762 0.140 0.000 1.367 147 H HN 0.363 nan 8.280 nan 0.000 0.498 148 D N -1.053 119.376 120.400 0.049 0.000 2.363 148 D HA -0.081 4.560 4.640 0.002 0.000 0.220 148 D C 0.985 176.958 176.300 -0.545 0.000 0.994 148 D CA 0.612 54.465 54.000 -0.245 0.000 0.890 148 D CB -0.266 40.336 40.800 -0.330 0.000 0.906 148 D HN 0.616 nan 8.370 nan 0.000 0.530 149 W N -0.362 120.915 121.300 -0.039 0.000 3.013 149 W HA 0.115 4.775 4.660 0.001 0.000 0.280 149 W C 1.868 178.285 176.519 -0.170 0.000 1.249 149 W CA -0.153 57.146 57.345 -0.077 0.000 1.577 149 W CB 0.220 29.652 29.460 -0.046 0.000 1.057 149 W HN -0.223 nan 8.180 nan 0.000 0.613 150 V N -1.193 118.643 119.914 -0.129 0.000 2.825 150 V HA -0.015 4.106 4.120 0.002 0.000 0.246 150 V C -0.269 175.382 176.094 -0.740 0.000 1.068 150 V CA 0.938 62.965 62.300 -0.454 0.000 1.088 150 V CB -0.559 30.909 31.823 -0.592 0.000 0.733 150 V HN -0.105 nan 8.190 nan 0.000 0.468 151 Y N -0.022 120.118 120.300 -0.266 0.000 2.446 151 Y HA 0.499 5.051 4.550 0.002 0.000 0.345 151 Y C 0.598 176.378 175.900 -0.200 0.000 0.984 151 Y CA -1.510 56.437 58.100 -0.256 0.000 1.058 151 Y CB 0.933 39.166 38.460 -0.379 0.000 1.220 151 Y HN 0.065 nan 8.280 nan 0.000 0.455 152 E N 0.000 120.226 120.200 0.044 0.000 2.725 152 E HA 0.000 4.351 4.350 0.002 0.000 0.291 152 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 152 E CB 0.000 29.706 29.700 0.010 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440