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 1ucn_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANCERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVGLKFM QASEDLLKEH DATA SEQUENCE YVDLKDRPWF AGLVKYMHSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIGGSD SVESAEKEIG LWFHPEELVD YTSCAQNWIY 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 0.000 177.220 177.584 -0.606 0.000 1.274 2 A CA 0.000 51.701 52.037 -0.560 0.000 0.836 2 A CB 0.000 18.775 19.000 -0.376 0.000 0.831 3 N N 0.116 118.644 118.700 -0.286 0.000 4.024 3 N HA -0.185 4.555 4.740 0.000 0.000 0.314 3 N C 0.299 175.707 175.510 -0.169 0.000 2.184 3 N CA 1.294 54.239 53.050 -0.174 0.000 3.009 3 N CB -0.601 37.827 38.487 -0.099 0.000 0.309 3 N HN 1.871 nan 8.380 nan 0.000 0.786 4 C N 2.133 121.373 119.300 -0.100 0.000 2.668 4 C HA 0.412 4.872 4.460 0.000 0.000 0.301 4 C C 0.918 175.884 174.990 -0.040 0.000 1.351 4 C CA -0.743 58.232 59.018 -0.072 0.000 1.757 4 C CB -1.507 26.189 27.740 -0.073 0.000 2.179 4 C HN 0.712 nan 8.230 nan 0.000 0.586 5 E N 1.926 122.111 120.200 -0.025 0.000 2.481 5 E HA 0.173 4.523 4.350 0.000 0.000 0.263 5 E C 0.087 176.677 176.600 -0.017 0.000 0.992 5 E CA 0.544 56.936 56.400 -0.013 0.000 0.938 5 E CB 0.550 30.252 29.700 0.003 0.000 0.933 5 E HN 0.643 nan 8.360 nan 0.000 0.453 6 R N 1.453 121.939 120.500 -0.024 0.000 2.960 6 R HA 0.577 4.917 4.340 0.000 0.000 0.249 6 R C -0.791 175.496 176.300 -0.022 0.000 1.192 6 R CA -0.760 55.319 56.100 -0.035 0.000 1.035 6 R CB 2.204 32.474 30.300 -0.050 0.000 1.234 6 R HN 0.521 nan 8.270 nan 0.000 0.493 7 T N 0.042 114.585 114.554 -0.018 0.000 2.886 7 T HA 0.385 4.735 4.350 0.000 0.000 0.330 7 T C -1.950 172.786 174.700 0.061 0.000 1.488 7 T CA -0.615 61.499 62.100 0.024 0.000 1.054 7 T CB 0.898 69.755 68.868 -0.018 0.000 1.348 7 T HN 0.340 nan 8.240 nan 0.000 0.489 8 F N 5.532 125.461 119.950 -0.034 0.000 2.408 8 F HA 0.791 5.318 4.527 0.000 0.000 0.344 8 F C -0.997 174.778 175.800 -0.042 0.000 1.112 8 F CA -0.992 56.983 58.000 -0.041 0.000 1.096 8 F CB 0.612 39.611 39.000 -0.001 0.000 1.129 8 F HN 0.360 nan 8.300 nan 0.000 0.486 9 I N 5.394 125.447 120.570 -0.862 0.000 2.569 9 I HA 0.537 4.707 4.170 0.000 0.000 0.290 9 I C -0.794 174.789 176.117 -0.890 0.000 1.088 9 I CA -0.808 60.107 61.300 -0.641 0.000 1.047 9 I CB 1.188 38.952 38.000 -0.394 0.000 1.237 9 I HN 0.739 nan 8.210 nan 0.000 0.421 10 A N 7.049 129.485 122.820 -0.641 0.000 2.371 10 A HA 0.817 5.137 4.320 0.000 0.000 0.311 10 A C -0.702 176.763 177.584 -0.198 0.000 1.068 10 A CA -0.537 51.199 52.037 -0.501 0.000 0.744 10 A CB 1.339 20.009 19.000 -0.550 0.000 1.239 10 A HN 0.610 nan 8.150 nan 0.000 0.435 11 I N 3.282 123.785 120.570 -0.113 0.000 2.291 11 I HA 0.134 4.304 4.170 0.000 0.000 0.290 11 I C 0.374 176.491 176.117 -0.001 0.000 1.050 11 I CA -0.338 60.953 61.300 -0.015 0.000 1.245 11 I CB 0.803 38.820 38.000 0.028 0.000 1.405 11 I HN 0.690 nan 8.210 nan 0.000 0.478 12 K N 6.932 127.337 120.400 0.009 0.000 2.285 12 K HA 0.014 4.334 4.320 0.000 0.000 0.255 12 K C -1.527 175.084 176.600 0.019 0.000 1.000 12 K CA -0.984 55.296 56.287 -0.012 0.000 0.887 12 K CB 0.052 32.571 32.500 0.031 0.000 0.997 12 K HN 0.234 nan 8.250 nan 0.000 0.510 13 P HA -0.223 nan 4.420 nan 0.000 0.217 13 P C 0.497 177.863 177.300 0.109 0.000 1.148 13 P CA 1.488 64.608 63.100 0.034 0.000 0.828 13 P CB 0.072 31.763 31.700 -0.014 0.000 0.783 14 D N -1.283 119.222 120.400 0.176 0.000 2.149 14 D HA -0.065 4.575 4.640 0.000 0.000 0.201 14 D C 2.227 178.584 176.300 0.095 0.000 0.972 14 D CA 1.457 55.548 54.000 0.151 0.000 0.835 14 D CB -1.578 39.331 40.800 0.183 0.000 0.966 14 D HN 0.136 nan 8.370 nan 0.000 0.476 15 G N 0.985 109.839 108.800 0.091 0.000 2.422 15 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 15 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 15 G C 1.855 176.774 174.900 0.032 0.000 1.146 15 G CA 0.987 46.116 45.100 0.048 0.000 0.769 15 G HN 0.290 nan 8.290 nan 0.000 0.547 16 V N 0.163 120.118 119.914 0.068 0.000 2.323 16 V HA -0.138 3.982 4.120 0.000 0.000 0.244 16 V C 2.938 179.070 176.094 0.063 0.000 1.041 16 V CA 1.626 63.979 62.300 0.087 0.000 1.025 16 V CB -0.298 31.639 31.823 0.191 0.000 0.656 16 V HN 0.271 nan 8.190 nan 0.000 0.451 17 Q N 0.205 120.046 119.800 0.068 0.000 2.124 17 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 17 Q C 2.034 178.050 176.000 0.027 0.000 0.977 17 Q CA 1.291 57.126 55.803 0.053 0.000 0.850 17 Q CB -0.212 28.562 28.738 0.060 0.000 0.901 17 Q HN 0.573 nan 8.270 nan 0.000 0.429 18 R N -0.255 120.256 120.500 0.018 0.000 2.449 18 R HA 0.174 4.514 4.340 0.000 0.000 0.262 18 R C 0.550 176.826 176.300 -0.041 0.000 1.006 18 R CA 0.350 56.448 56.100 -0.004 0.000 1.104 18 R CB 0.080 30.382 30.300 0.005 0.000 1.206 18 R HN 0.223 nan 8.270 nan 0.000 0.538 19 G N 1.528 110.305 108.800 -0.038 0.000 2.395 19 G HA2 -0.255 3.705 3.960 0.000 0.000 0.300 19 G HA3 -0.255 3.705 3.960 0.000 0.000 0.300 19 G C 0.325 175.153 174.900 -0.119 0.000 0.998 19 G CA 0.122 45.183 45.100 -0.065 0.000 1.046 19 G HN 0.396 nan 8.290 nan 0.000 0.513 20 L N -0.567 120.572 121.223 -0.139 0.000 2.857 20 L HA 0.152 4.492 4.340 0.000 0.000 0.249 20 L C 2.373 179.156 176.870 -0.144 0.000 1.172 20 L CA -0.353 54.344 54.840 -0.238 0.000 0.980 20 L CB 0.404 42.264 42.059 -0.332 0.000 1.299 20 L HN 0.233 nan 8.230 nan 0.000 0.535 21 V N 0.653 120.519 119.914 -0.080 0.000 2.261 21 V HA -0.213 3.907 4.120 0.000 0.000 0.246 21 V C 2.615 178.700 176.094 -0.015 0.000 1.047 21 V CA 2.390 64.669 62.300 -0.034 0.000 1.015 21 V CB -1.013 30.781 31.823 -0.049 0.000 0.642 21 V HN 0.591 nan 8.190 nan 0.000 0.446 22 G N -0.737 108.041 108.800 -0.036 0.000 2.459 22 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 22 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 22 G C 1.536 176.436 174.900 0.000 0.000 1.183 22 G CA 0.812 45.906 45.100 -0.010 0.000 0.776 22 G HN 0.442 nan 8.290 nan 0.000 0.552 23 E N 0.353 120.520 120.200 -0.055 0.000 2.085 23 E HA -0.103 4.247 4.350 0.000 0.000 0.194 23 E C 2.637 179.243 176.600 0.010 0.000 0.994 23 E CA 0.692 57.061 56.400 -0.051 0.000 0.801 23 E CB -0.224 29.355 29.700 -0.203 0.000 0.743 23 E HN 0.539 nan 8.360 nan 0.000 0.453 24 I N 0.471 121.048 120.570 0.011 0.000 2.202 24 I HA -0.262 3.909 4.170 0.000 0.000 0.242 24 I C 2.468 178.708 176.117 0.204 0.000 1.091 24 I CA 0.801 62.167 61.300 0.110 0.000 1.368 24 I CB -0.235 37.833 38.000 0.113 0.000 1.058 24 I HN 0.054 nan 8.210 nan 0.000 0.410 25 I N 0.782 121.474 120.570 0.203 0.000 2.208 25 I HA -0.332 3.838 4.170 0.000 0.000 0.245 25 I C 2.618 178.877 176.117 0.236 0.000 1.097 25 I CA 1.427 62.915 61.300 0.312 0.000 1.363 25 I CB -0.379 37.794 38.000 0.289 0.000 1.051 25 I HN 0.214 nan 8.210 nan 0.000 0.413 26 K N 1.121 121.602 120.400 0.136 0.000 2.152 26 K HA -0.176 4.144 4.320 0.000 0.000 0.206 26 K C 2.256 178.867 176.600 0.018 0.000 1.048 26 K CA 1.245 57.583 56.287 0.084 0.000 0.933 26 K CB 0.012 32.543 32.500 0.051 0.000 0.721 26 K HN 0.239 nan 8.250 nan 0.000 0.447 27 R N -0.665 119.815 120.500 -0.033 0.000 2.115 27 R HA -0.097 4.243 4.340 0.000 0.000 0.230 27 R C 2.106 178.187 176.300 -0.366 0.000 1.111 27 R CA 1.306 57.290 56.100 -0.193 0.000 0.976 27 R CB -0.220 29.929 30.300 -0.252 0.000 0.870 27 R HN 0.230 nan 8.270 nan 0.000 0.445 28 F N 0.947 120.708 119.950 -0.315 0.000 2.270 28 F HA -0.016 4.511 4.527 0.000 0.000 0.295 28 F C 2.307 177.961 175.800 -0.243 0.000 1.087 28 F CA 0.909 58.605 58.000 -0.508 0.000 1.365 28 F CB -0.093 37.910 39.000 -1.663 0.000 1.056 28 F HN -0.016 nan 8.300 nan 0.000 0.506 29 E N 0.326 120.578 120.200 0.086 0.000 2.031 29 E HA -0.281 4.069 4.350 0.000 0.000 0.193 29 E C 2.234 178.872 176.600 0.064 0.000 0.994 29 E CA 1.502 58.029 56.400 0.212 0.000 0.800 29 E CB -0.405 29.439 29.700 0.241 0.000 0.752 29 E HN 0.555 nan 8.360 nan 0.000 0.447 30 Q N 1.178 120.974 119.800 -0.007 0.000 2.226 30 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 30 Q C 1.905 177.830 176.000 -0.125 0.000 0.975 30 Q CA 1.466 57.237 55.803 -0.054 0.000 0.866 30 Q CB -0.124 28.578 28.738 -0.059 0.000 0.915 30 Q HN -0.064 nan 8.270 nan 0.000 0.440 31 K N 0.580 120.861 120.400 -0.198 0.000 2.148 31 K HA -0.035 4.285 4.320 0.000 0.000 0.204 31 K C 1.180 177.529 176.600 -0.419 0.000 1.050 31 K CA 1.814 57.894 56.287 -0.345 0.000 0.942 31 K CB -0.227 31.986 32.500 -0.478 0.000 0.724 31 K HN 0.493 nan 8.250 nan 0.000 0.446 32 G N -1.886 106.743 108.800 -0.286 0.000 2.205 32 G HA2 -0.149 3.811 3.960 0.000 0.000 0.180 32 G HA3 -0.149 3.811 3.960 0.000 0.000 0.180 32 G C -0.172 174.688 174.900 -0.066 0.000 1.004 32 G CA -0.190 44.783 45.100 -0.212 0.000 0.670 32 G HN 0.106 nan 8.290 nan 0.000 0.496 33 F N 1.313 121.378 119.950 0.193 0.000 2.450 33 F HA 0.651 5.178 4.527 -0.000 0.000 0.339 33 F C 1.156 177.237 175.800 0.469 0.000 1.146 33 F CA -0.632 57.572 58.000 0.340 0.000 1.267 33 F CB 0.665 39.910 39.000 0.408 0.000 1.178 33 F HN 0.038 nan 8.300 nan 0.000 0.585 34 R N 2.550 123.409 120.500 0.599 0.000 2.393 34 R HA 0.406 4.746 4.340 0.000 0.000 0.310 34 R C -1.021 175.340 176.300 0.102 0.000 0.968 34 R CA -0.790 55.505 56.100 0.324 0.000 0.867 34 R CB 0.964 31.302 30.300 0.063 0.000 1.124 34 R HN 0.726 nan 8.270 nan 0.000 0.450 35 L N 6.479 127.622 121.223 -0.134 0.000 2.360 35 L HA 0.101 4.441 4.340 0.000 0.000 0.276 35 L C 0.837 177.503 176.870 -0.341 0.000 1.121 35 L CA 0.002 54.423 54.840 -0.699 0.000 0.845 35 L CB 1.449 43.112 42.059 -0.659 0.000 1.143 35 L HN 0.765 nan 8.230 nan 0.000 0.452 36 V N 2.193 121.838 119.914 -0.448 0.000 3.484 36 V HA 0.527 4.647 4.120 0.000 0.000 0.252 36 V C 0.459 176.380 176.094 -0.288 0.000 1.282 36 V CA 0.713 62.844 62.300 -0.281 0.000 1.104 36 V CB 0.691 32.346 31.823 -0.280 0.000 0.868 36 V HN 0.741 nan 8.190 nan 0.000 0.457 37 G N 0.771 109.301 108.800 -0.449 0.000 2.731 37 G HA2 0.645 4.605 3.960 0.000 0.000 0.298 37 G HA3 0.645 4.605 3.960 0.000 0.000 0.298 37 G C -2.227 172.540 174.900 -0.222 0.000 1.424 37 G CA -0.500 44.363 45.100 -0.395 0.000 1.029 37 G HN 0.458 nan 8.290 nan 0.000 0.518 38 L N 1.178 122.446 121.223 0.075 0.000 2.528 38 L HA 0.770 5.110 4.340 0.000 0.000 0.267 38 L C -0.831 176.167 176.870 0.212 0.000 0.961 38 L CA -0.674 54.230 54.840 0.107 0.000 0.866 38 L CB 1.942 43.996 42.059 -0.008 0.000 1.248 38 L HN 0.529 nan 8.230 nan 0.000 0.404 39 K N 4.316 124.856 120.400 0.232 0.000 2.513 39 K HA 0.449 4.769 4.320 0.000 0.000 0.251 39 K C -2.017 174.703 176.600 0.200 0.000 0.939 39 K CA -0.610 55.774 56.287 0.163 0.000 0.793 39 K CB 1.708 34.225 32.500 0.028 0.000 1.241 39 K HN 0.460 nan 8.250 nan 0.000 0.431 40 F N 6.746 126.707 119.950 0.018 0.000 2.388 40 F HA 0.446 4.973 4.527 -0.000 0.000 0.358 40 F C -0.440 175.369 175.800 0.016 0.000 1.122 40 F CA -0.422 57.587 58.000 0.015 0.000 1.056 40 F CB 0.615 39.620 39.000 0.009 0.000 1.155 40 F HN 0.571 nan 8.300 nan 0.000 0.461 41 M N 3.351 122.762 119.600 -0.314 0.000 3.079 41 M HA 0.521 5.001 4.480 0.000 0.000 0.277 41 M C -1.735 174.390 176.300 -0.292 0.000 1.317 41 M CA -1.111 54.029 55.300 -0.267 0.000 0.793 41 M CB 2.073 34.630 32.600 -0.073 0.000 1.690 41 M HN 0.340 nan 8.290 nan 0.000 0.451 42 Q N 1.544 121.238 119.800 -0.178 0.000 2.700 42 Q HA 0.667 5.007 4.340 0.000 0.000 0.249 42 Q C -1.224 174.751 176.000 -0.041 0.000 1.033 42 Q CA -0.109 55.610 55.803 -0.140 0.000 0.804 42 Q CB 1.081 29.724 28.738 -0.158 0.000 1.164 42 Q HN 0.813 nan 8.270 nan 0.000 0.500 43 A N 2.511 125.344 122.820 0.022 0.000 2.561 43 A HA 0.328 4.648 4.320 0.000 0.000 0.251 43 A C 0.404 178.038 177.584 0.083 0.000 1.062 43 A CA 0.501 52.533 52.037 -0.009 0.000 0.761 43 A CB -0.175 18.870 19.000 0.076 0.000 0.986 43 A HN 0.847 nan 8.150 nan 0.000 0.510 44 S N 2.161 117.836 115.700 -0.042 0.000 2.585 44 S HA 0.164 4.634 4.470 0.000 0.000 0.273 44 S C 0.729 175.221 174.600 -0.180 0.000 1.339 44 S CA 0.112 58.271 58.200 -0.068 0.000 1.028 44 S CB 0.723 63.859 63.200 -0.107 0.000 0.906 44 S HN 0.715 nan 8.310 nan 0.000 0.528 45 E N 1.091 121.072 120.200 -0.365 0.000 2.118 45 E HA -0.195 4.155 4.350 0.000 0.000 0.195 45 E C 1.103 177.626 176.600 -0.129 0.000 0.992 45 E CA 1.592 57.830 56.400 -0.271 0.000 0.804 45 E CB -0.217 29.284 29.700 -0.332 0.000 0.741 45 E HN 0.685 nan 8.360 nan 0.000 0.458 46 D N 0.843 121.165 120.400 -0.130 0.000 2.104 46 D HA -0.164 4.476 4.640 0.000 0.000 0.194 46 D C 1.974 178.213 176.300 -0.100 0.000 0.994 46 D CA 0.684 54.632 54.000 -0.087 0.000 0.830 46 D CB -0.382 40.363 40.800 -0.092 0.000 0.959 46 D HN 0.078 nan 8.370 nan 0.000 0.452 47 L N 0.665 121.782 121.223 -0.177 0.000 2.012 47 L HA -0.127 4.213 4.340 0.000 0.000 0.210 47 L C 2.116 178.866 176.870 -0.201 0.000 1.073 47 L CA 1.509 56.175 54.840 -0.291 0.000 0.748 47 L CB -0.777 40.984 42.059 -0.497 0.000 0.891 47 L HN 0.026 nan 8.230 nan 0.000 0.431 48 L N -0.564 120.598 121.223 -0.102 0.000 1.994 48 L HA -0.239 4.101 4.340 0.000 0.000 0.208 48 L C 2.651 179.659 176.870 0.232 0.000 1.071 48 L CA 1.727 56.619 54.840 0.086 0.000 0.745 48 L CB -0.719 41.412 42.059 0.119 0.000 0.892 48 L HN 0.240 nan 8.230 nan 0.000 0.431 49 K N -0.204 120.304 120.400 0.180 0.000 2.074 49 K HA -0.268 4.052 4.320 0.000 0.000 0.209 49 K C 2.089 178.867 176.600 0.297 0.000 1.048 49 K CA 1.826 58.315 56.287 0.337 0.000 0.926 49 K CB -0.150 32.491 32.500 0.235 0.000 0.713 49 K HN 0.156 nan 8.250 nan 0.000 0.444 50 E N 0.594 120.875 120.200 0.135 0.000 2.072 50 E HA -0.208 4.142 4.350 0.000 0.000 0.191 50 E C 1.965 178.615 176.600 0.083 0.000 0.985 50 E CA 1.330 57.771 56.400 0.069 0.000 0.801 50 E CB -0.217 29.472 29.700 -0.017 0.000 0.750 50 E HN 0.315 nan 8.360 nan 0.000 0.452 51 H N -0.814 118.250 119.070 -0.010 0.000 2.353 51 H HA -0.155 4.401 4.556 0.000 0.000 0.300 51 H C 0.240 175.549 175.328 -0.033 0.000 1.090 51 H CA 1.434 57.447 56.048 -0.059 0.000 1.327 51 H CB -0.036 29.671 29.762 -0.092 0.000 1.383 51 H HN 0.245 nan 8.280 nan 0.000 0.508 52 Y N 0.448 121.000 120.300 0.420 0.000 2.811 52 Y HA 0.120 4.670 4.550 0.000 0.000 0.330 52 Y C 1.748 177.833 175.900 0.308 0.000 1.081 52 Y CA -0.097 58.262 58.100 0.431 0.000 1.408 52 Y CB 0.066 38.873 38.460 0.578 0.000 1.235 52 Y HN -0.012 nan 8.280 nan 0.000 0.529 53 V N 0.182 120.240 119.914 0.240 0.000 2.392 53 V HA -0.273 3.847 4.120 0.000 0.000 0.249 53 V C 1.395 177.481 176.094 -0.012 0.000 1.059 53 V CA 2.446 64.785 62.300 0.065 0.000 1.051 53 V CB 0.047 31.881 31.823 0.018 0.000 0.658 53 V HN 0.377 nan 8.190 nan 0.000 0.455 54 D N -0.012 120.421 120.400 0.054 0.000 2.351 54 D HA -0.047 4.593 4.640 0.000 0.000 0.216 54 D C 1.446 177.745 176.300 -0.002 0.000 0.968 54 D CA 1.136 55.152 54.000 0.027 0.000 0.899 54 D CB -0.104 40.740 40.800 0.073 0.000 0.907 54 D HN 0.499 nan 8.370 nan 0.000 0.514 55 L N 0.127 121.356 121.223 0.009 0.000 2.857 55 L HA 0.183 4.523 4.340 0.000 0.000 0.249 55 L C 1.939 178.521 176.870 -0.479 0.000 1.172 55 L CA -0.239 54.550 54.840 -0.085 0.000 0.980 55 L CB 0.157 42.320 42.059 0.174 0.000 1.299 55 L HN -0.057 nan 8.230 nan 0.000 0.535 56 K N -0.402 119.524 120.400 -0.789 0.000 2.218 56 K HA -0.197 4.123 4.320 0.000 0.000 0.205 56 K C 0.567 176.629 176.600 -0.897 0.000 1.046 56 K CA 1.796 57.191 56.287 -1.486 0.000 0.933 56 K CB -0.093 31.939 32.500 -0.779 0.000 0.728 56 K HN 0.255 nan 8.250 nan 0.000 0.454 57 D N 0.335 120.437 120.400 -0.496 0.000 2.349 57 D HA 0.038 4.678 4.640 0.000 0.000 0.214 57 D C 0.081 176.201 176.300 -0.300 0.000 1.063 57 D CA 0.078 53.891 54.000 -0.312 0.000 0.847 57 D CB 0.232 40.905 40.800 -0.212 0.000 0.933 57 D HN 0.086 nan 8.370 nan 0.000 0.513 58 R N 1.332 121.569 120.500 -0.437 0.000 2.590 58 R HA 0.085 4.425 4.340 0.000 0.000 0.274 58 R C -1.470 174.502 176.300 -0.547 0.000 1.061 58 R CA -1.315 54.389 56.100 -0.660 0.000 1.081 58 R CB -0.131 29.309 30.300 -1.432 0.000 0.984 58 R HN -0.064 nan 8.270 nan 0.000 0.448 59 P HA -0.156 nan 4.420 nan 0.000 0.216 59 P C 0.805 178.068 177.300 -0.062 0.000 1.150 59 P CA 1.380 64.388 63.100 -0.153 0.000 0.843 59 P CB -0.019 31.672 31.700 -0.014 0.000 0.787 60 W N -2.925 118.427 121.300 0.086 0.000 3.290 60 W HA 0.256 4.916 4.660 -0.000 0.000 0.287 60 W C 1.353 177.919 176.519 0.078 0.000 1.288 60 W CA -0.568 56.815 57.345 0.063 0.000 1.725 60 W CB -1.579 27.901 29.460 0.033 0.000 1.103 60 W HN -0.103 nan 8.180 nan 0.000 0.670 61 F N 3.470 123.298 119.950 -0.203 0.000 2.043 61 F HA -0.212 4.315 4.527 -0.000 0.000 0.297 61 F C 2.554 178.374 175.800 0.033 0.000 1.118 61 F CA 3.177 61.108 58.000 -0.115 0.000 1.202 61 F CB -0.791 38.080 39.000 -0.214 0.000 0.965 61 F HN -0.086 nan 8.300 nan 0.000 0.482 62 A N 0.042 122.865 122.820 0.005 0.000 1.986 62 A HA -0.115 4.205 4.320 0.000 0.000 0.220 62 A C 2.471 180.021 177.584 -0.056 0.000 1.171 62 A CA 1.846 53.847 52.037 -0.060 0.000 0.640 62 A CB -1.820 17.212 19.000 0.053 0.000 0.811 62 A HN 0.568 nan 8.150 nan 0.000 0.451 63 G N -0.439 108.382 108.800 0.034 0.000 2.394 63 G HA2 -0.046 3.914 3.960 0.000 0.000 0.215 63 G HA3 -0.046 3.914 3.960 0.000 0.000 0.215 63 G C 1.448 176.403 174.900 0.092 0.000 1.165 63 G CA 1.015 46.161 45.100 0.077 0.000 0.784 63 G HN 0.512 nan 8.290 nan 0.000 0.535 64 L N 1.059 122.326 121.223 0.073 0.000 2.042 64 L HA -0.032 4.308 4.340 0.000 0.000 0.210 64 L C 2.824 179.673 176.870 -0.035 0.000 1.076 64 L CA 1.567 56.446 54.840 0.066 0.000 0.749 64 L CB -0.578 41.463 42.059 -0.029 0.000 0.893 64 L HN 0.079 nan 8.230 nan 0.000 0.432 65 V N -0.127 119.659 119.914 -0.213 0.000 2.358 65 V HA -0.281 3.839 4.120 0.000 0.000 0.246 65 V C 2.645 178.738 176.094 -0.002 0.000 1.047 65 V CA 2.059 64.268 62.300 -0.153 0.000 1.035 65 V CB -0.745 30.886 31.823 -0.320 0.000 0.658 65 V HN 0.537 nan 8.190 nan 0.000 0.452 66 K N -0.463 119.950 120.400 0.023 0.000 2.026 66 K HA -0.259 4.061 4.320 0.000 0.000 0.208 66 K C 2.335 179.035 176.600 0.166 0.000 1.048 66 K CA 2.141 58.489 56.287 0.102 0.000 0.929 66 K CB -0.416 32.135 32.500 0.084 0.000 0.713 66 K HN 0.531 nan 8.250 nan 0.000 0.439 67 Y N 0.999 121.319 120.300 0.035 0.000 2.114 67 Y HA -0.189 4.361 4.550 0.000 0.000 0.284 67 Y C 1.894 177.831 175.900 0.062 0.000 1.143 67 Y CA 1.604 59.726 58.100 0.036 0.000 1.135 67 Y CB -0.361 38.110 38.460 0.018 0.000 0.980 67 Y HN 0.026 nan 8.280 nan 0.000 0.499 68 M N -0.245 119.168 119.600 -0.312 0.000 2.446 68 M HA -0.174 4.306 4.480 0.000 0.000 0.263 68 M C 1.710 177.973 176.300 -0.061 0.000 1.066 68 M CA 1.764 56.866 55.300 -0.330 0.000 1.087 68 M CB -1.467 31.094 32.600 -0.066 0.000 1.406 68 M HN 0.572 nan 8.290 nan 0.000 0.459 69 H N -0.289 118.736 119.070 -0.075 0.000 2.595 69 H HA 0.095 4.651 4.556 0.000 0.000 0.265 69 H C 1.864 177.174 175.328 -0.031 0.000 0.953 69 H CA 1.122 57.145 56.048 -0.042 0.000 1.197 69 H CB 0.353 30.099 29.762 -0.027 0.000 1.438 69 H HN 0.314 nan 8.280 nan 0.000 0.531 70 S N -1.327 114.326 115.700 -0.078 0.000 2.474 70 S HA 0.126 4.596 4.470 0.000 0.000 0.235 70 S C 1.172 175.701 174.600 -0.119 0.000 0.997 70 S CA 0.514 58.662 58.200 -0.087 0.000 0.949 70 S CB -0.020 63.209 63.200 0.049 0.000 0.766 70 S HN 0.525 nan 8.310 nan 0.000 0.517 71 G N 0.888 109.610 108.800 -0.131 0.000 2.660 71 G HA2 0.569 4.529 3.960 0.000 0.000 0.290 71 G HA3 0.569 4.529 3.960 0.000 0.000 0.290 71 G C -3.479 171.337 174.900 -0.139 0.000 1.432 71 G CA -1.468 43.566 45.100 -0.112 0.000 0.807 71 G HN 0.049 nan 8.290 nan 0.000 0.485 72 P HA 0.363 nan 4.420 nan 0.000 0.269 72 P C 0.080 177.267 177.300 -0.189 0.000 1.215 72 P CA 0.049 62.957 63.100 -0.321 0.000 0.780 72 P CB 1.518 32.844 31.700 -0.623 0.000 0.898 73 V N -0.781 119.017 119.914 -0.192 0.000 3.156 73 V HA 0.654 4.774 4.120 0.000 0.000 0.311 73 V C -0.667 175.481 176.094 0.091 0.000 1.208 73 V CA -1.049 61.244 62.300 -0.012 0.000 1.063 73 V CB 1.949 33.769 31.823 -0.005 0.000 1.098 73 V HN 0.231 nan 8.190 nan 0.000 0.452 74 V N 1.598 121.583 119.914 0.119 0.000 2.349 74 V HA 0.784 4.904 4.120 0.000 0.000 0.284 74 V C 0.513 176.596 176.094 -0.019 0.000 1.014 74 V CA 0.058 62.454 62.300 0.160 0.000 0.826 74 V CB 0.878 32.800 31.823 0.165 0.000 1.009 74 V HN 1.350 nan 8.190 nan 0.000 0.431 75 A N 7.232 130.046 122.820 -0.011 0.000 2.331 75 A HA 0.940 5.260 4.320 0.000 0.000 0.283 75 A C -0.287 177.358 177.584 0.102 0.000 1.142 75 A CA -0.218 51.756 52.037 -0.105 0.000 0.812 75 A CB 0.580 19.581 19.000 0.002 0.000 1.074 75 A HN 0.819 nan 8.150 nan 0.000 0.497 76 M N 1.568 121.084 119.600 -0.141 0.000 2.575 76 M HA 0.519 4.999 4.480 0.000 0.000 0.284 76 M C -1.463 174.602 176.300 -0.392 0.000 1.253 76 M CA -0.694 54.490 55.300 -0.193 0.000 0.861 76 M CB 2.544 35.048 32.600 -0.161 0.000 1.733 76 M HN 0.271 nan 8.290 nan 0.000 0.462 77 V N 0.798 120.347 119.914 -0.608 0.000 2.577 77 V HA 0.524 4.644 4.120 0.000 0.000 0.303 77 V C -1.780 173.923 176.094 -0.652 0.000 1.042 77 V CA -0.494 61.495 62.300 -0.518 0.000 0.872 77 V CB 1.698 33.158 31.823 -0.605 0.000 0.998 77 V HN 0.825 nan 8.190 nan 0.000 0.423 78 W N 1.913 123.038 121.300 -0.291 0.000 2.666 78 W HA 0.684 5.344 4.660 0.000 0.000 0.334 78 W C 0.036 176.438 176.519 -0.197 0.000 1.051 78 W CA -0.409 56.793 57.345 -0.240 0.000 1.224 78 W CB 1.563 30.815 29.460 -0.346 0.000 1.405 78 W HN 0.543 nan 8.180 nan 0.000 0.513 79 E N 1.568 121.843 120.200 0.124 0.000 2.212 79 E HA 0.731 5.081 4.350 0.000 0.000 0.268 79 E C -0.172 176.580 176.600 0.253 0.000 0.902 79 E CA -0.622 55.828 56.400 0.083 0.000 0.779 79 E CB 1.715 31.419 29.700 0.007 0.000 1.172 79 E HN 0.677 nan 8.360 nan 0.000 0.409 80 G N 2.655 111.580 108.800 0.209 0.000 2.340 80 G HA2 0.074 4.034 3.960 0.000 0.000 0.300 80 G HA3 0.074 4.034 3.960 0.000 0.000 0.300 80 G C -1.451 173.640 174.900 0.318 0.000 1.488 80 G CA -1.029 44.341 45.100 0.451 0.000 0.878 80 G HN 0.614 nan 8.290 nan 0.000 0.618 81 L N 1.353 122.807 121.223 0.385 0.000 2.584 81 L HA 0.148 4.488 4.340 0.000 0.000 0.272 81 L C 1.166 178.201 176.870 0.274 0.000 1.195 81 L CA 0.916 55.909 54.840 0.255 0.000 0.920 81 L CB -0.391 41.857 42.059 0.314 0.000 1.173 81 L HN 0.894 nan 8.230 nan 0.000 0.489 82 N N 1.823 120.614 118.700 0.151 0.000 2.708 82 N HA -0.243 4.497 4.740 0.000 0.000 0.251 82 N C 1.034 176.603 175.510 0.098 0.000 1.123 82 N CA 0.536 53.659 53.050 0.122 0.000 0.739 82 N CB -0.777 37.793 38.487 0.138 0.000 1.113 82 N HN 0.554 nan 8.380 nan 0.000 0.561 83 V N -0.037 119.881 119.914 0.008 0.000 2.546 83 V HA -0.249 3.871 4.120 0.000 0.000 0.254 83 V C 1.902 177.898 176.094 -0.164 0.000 1.076 83 V CA 2.298 64.407 62.300 -0.319 0.000 1.087 83 V CB -0.040 31.463 31.823 -0.534 0.000 0.674 83 V HN 0.348 nan 8.190 nan 0.000 0.470 84 V N -0.163 119.723 119.914 -0.047 0.000 2.283 84 V HA -0.227 3.893 4.120 0.000 0.000 0.243 84 V C 2.397 178.511 176.094 0.033 0.000 1.039 84 V CA 2.506 64.807 62.300 0.001 0.000 1.016 84 V CB -0.733 31.103 31.823 0.022 0.000 0.650 84 V HN 0.584 nan 8.190 nan 0.000 0.449 85 K N -0.244 120.183 120.400 0.046 0.000 2.025 85 K HA -0.158 4.162 4.320 0.000 0.000 0.207 85 K C 2.216 178.859 176.600 0.072 0.000 1.049 85 K CA 1.878 58.200 56.287 0.059 0.000 0.933 85 K CB -0.260 32.276 32.500 0.060 0.000 0.714 85 K HN 0.452 nan 8.250 nan 0.000 0.438 86 T N 0.030 114.642 114.554 0.098 0.000 2.821 86 T HA -0.073 4.277 4.350 0.000 0.000 0.267 86 T C 1.703 176.476 174.700 0.122 0.000 1.046 86 T CA 1.255 63.438 62.100 0.139 0.000 1.139 86 T CB -0.440 68.598 68.868 0.284 0.000 0.871 86 T HN 0.524 nan 8.240 nan 0.000 0.454 87 G N 2.106 110.963 108.800 0.095 0.000 2.446 87 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 87 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 87 G C 1.767 176.735 174.900 0.112 0.000 1.168 87 G CA 0.402 45.585 45.100 0.139 0.000 0.771 87 G HN 0.293 nan 8.290 nan 0.000 0.551 88 R N 0.212 120.763 120.500 0.085 0.000 2.091 88 R HA -0.051 4.289 4.340 0.000 0.000 0.238 88 R C 2.713 179.048 176.300 0.058 0.000 1.136 88 R CA 1.020 57.166 56.100 0.077 0.000 0.959 88 R CB -1.360 28.982 30.300 0.070 0.000 0.856 88 R HN 0.375 nan 8.270 nan 0.000 0.437 89 V N 1.407 121.350 119.914 0.048 0.000 2.343 89 V HA -0.233 3.887 4.120 0.000 0.000 0.247 89 V C 2.448 178.543 176.094 0.001 0.000 1.051 89 V CA 1.760 64.076 62.300 0.025 0.000 1.036 89 V CB -0.455 31.384 31.823 0.025 0.000 0.654 89 V HN 0.250 nan 8.190 nan 0.000 0.451 90 M N -1.013 118.580 119.600 -0.012 0.000 2.229 90 M HA -0.138 4.342 4.480 0.000 0.000 0.264 90 M C 2.031 178.305 176.300 -0.044 0.000 1.063 90 M CA 1.630 56.882 55.300 -0.080 0.000 1.114 90 M CB -0.349 32.122 32.600 -0.215 0.000 1.387 90 M HN 0.261 nan 8.290 nan 0.000 0.420 91 L N -0.399 120.839 121.223 0.025 0.000 2.131 91 L HA 0.172 4.512 4.340 0.000 0.000 0.206 91 L C 1.238 178.130 176.870 0.038 0.000 1.087 91 L CA 1.214 56.090 54.840 0.059 0.000 0.767 91 L CB -0.952 41.166 42.059 0.098 0.000 0.917 91 L HN 0.446 nan 8.230 nan 0.000 0.441 92 G N -0.771 108.045 108.800 0.026 0.000 2.663 92 G HA2 -0.137 3.823 3.960 0.000 0.000 0.686 92 G HA3 -0.137 3.823 3.960 0.000 0.000 0.686 92 G C -0.567 174.349 174.900 0.027 0.000 1.288 92 G CA -0.930 44.179 45.100 0.014 0.000 0.836 92 G HN 0.010 nan 8.290 nan 0.000 0.584 93 E N -0.334 119.876 120.200 0.017 0.000 2.485 93 E HA 0.102 4.452 4.350 0.000 0.000 0.266 93 E C 1.977 178.590 176.600 0.023 0.000 1.090 93 E CA 0.727 57.139 56.400 0.021 0.000 0.987 93 E CB 0.047 29.752 29.700 0.009 0.000 0.974 93 E HN 0.590 nan 8.360 nan 0.000 0.455 94 T N 0.949 115.518 114.554 0.024 0.000 2.720 94 T HA -0.164 4.186 4.350 0.000 0.000 0.268 94 T C 0.982 175.672 174.700 -0.016 0.000 1.037 94 T CA 1.130 63.239 62.100 0.015 0.000 1.144 94 T CB -0.075 68.798 68.868 0.009 0.000 0.864 94 T HN 0.266 nan 8.240 nan 0.000 0.444 95 N N 1.555 120.240 118.700 -0.025 0.000 2.414 95 N HA 0.146 4.886 4.740 0.000 0.000 0.256 95 N C -2.253 173.243 175.510 -0.023 0.000 1.029 95 N CA -2.214 50.812 53.050 -0.040 0.000 0.948 95 N CB 1.838 40.299 38.487 -0.043 0.000 1.102 95 N HN -0.070 nan 8.380 nan 0.000 0.496 96 P HA -0.124 nan 4.420 nan 0.000 0.216 96 P C 0.800 178.087 177.300 -0.021 0.000 1.150 96 P CA 1.415 64.507 63.100 -0.014 0.000 0.843 96 P CB 0.198 31.892 31.700 -0.009 0.000 0.787 97 A N -0.396 122.409 122.820 -0.025 0.000 2.024 97 A HA -0.209 4.111 4.320 0.000 0.000 0.220 97 A C 1.689 179.260 177.584 -0.021 0.000 1.164 97 A CA 2.014 54.037 52.037 -0.024 0.000 0.643 97 A CB -1.092 17.893 19.000 -0.025 0.000 0.806 97 A HN 0.125 nan 8.150 nan 0.000 0.451 98 D N -0.574 119.815 120.400 -0.019 0.000 2.369 98 D HA 0.133 4.773 4.640 0.000 0.000 0.211 98 D C -0.081 176.211 176.300 -0.014 0.000 1.077 98 D CA 0.202 54.193 54.000 -0.014 0.000 0.842 98 D CB 0.267 41.061 40.800 -0.009 0.000 0.947 98 D HN 0.215 nan 8.370 nan 0.000 0.509 99 S N 1.756 117.446 115.700 -0.018 0.000 2.523 99 S HA 0.156 4.626 4.470 0.000 0.000 0.275 99 S C 0.520 175.100 174.600 -0.034 0.000 1.281 99 S CA -0.567 57.621 58.200 -0.020 0.000 1.050 99 S CB 1.419 64.609 63.200 -0.018 0.000 0.937 99 S HN -0.058 nan 8.310 nan 0.000 0.492 100 K N 3.028 123.407 120.400 -0.035 0.000 2.295 100 K HA 0.268 4.588 4.320 0.000 0.000 0.270 100 K C -2.577 173.983 176.600 -0.067 0.000 1.011 100 K CA -2.245 54.015 56.287 -0.045 0.000 0.953 100 K CB -0.234 32.243 32.500 -0.039 0.000 0.956 100 K HN 0.281 nan 8.250 nan 0.000 0.477 101 P HA -0.002 nan 4.420 nan 0.000 0.266 101 P C 0.716 177.953 177.300 -0.106 0.000 1.195 101 P CA 0.812 63.850 63.100 -0.103 0.000 0.768 101 P CB 0.510 32.158 31.700 -0.087 0.000 0.838 102 G N 1.122 109.836 108.800 -0.143 0.000 2.313 102 G HA2 -0.198 3.762 3.960 0.000 0.000 0.215 102 G HA3 -0.198 3.762 3.960 0.000 0.000 0.215 102 G C 0.388 175.211 174.900 -0.129 0.000 1.023 102 G CA 0.211 45.234 45.100 -0.128 0.000 0.626 102 G HN 0.806 nan 8.290 nan 0.000 0.503 103 T N -0.442 114.044 114.554 -0.115 0.000 2.849 103 T HA 0.695 5.045 4.350 0.000 0.000 0.284 103 T C 1.745 176.388 174.700 -0.094 0.000 1.004 103 T CA -0.024 62.024 62.100 -0.087 0.000 1.021 103 T CB 1.543 70.379 68.868 -0.053 0.000 1.013 103 T HN 0.268 nan 8.240 nan 0.000 0.527 104 I N 0.559 121.118 120.570 -0.019 0.000 2.179 104 I HA -0.147 4.023 4.170 0.000 0.000 0.242 104 I C 3.090 179.273 176.117 0.110 0.000 1.088 104 I CA 1.359 62.719 61.300 0.100 0.000 1.357 104 I CB -0.302 37.792 38.000 0.155 0.000 1.051 104 I HN 0.678 nan 8.210 nan 0.000 0.409 105 R N 0.464 121.003 120.500 0.064 0.000 2.090 105 R HA -0.059 4.281 4.340 0.000 0.000 0.228 105 R C 2.424 178.721 176.300 -0.005 0.000 1.110 105 R CA 1.255 57.390 56.100 0.058 0.000 0.973 105 R CB -0.638 29.690 30.300 0.047 0.000 0.869 105 R HN 0.435 nan 8.270 nan 0.000 0.440 106 G N 1.131 109.898 108.800 -0.054 0.000 2.418 106 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 106 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 106 G C 0.836 175.639 174.900 -0.163 0.000 1.158 106 G CA 0.992 46.038 45.100 -0.090 0.000 0.771 106 G HN 0.219 nan 8.290 nan 0.000 0.545 107 D N -0.143 120.069 120.400 -0.312 0.000 2.213 107 D HA 0.045 4.685 4.640 0.000 0.000 0.205 107 D C 1.467 177.412 176.300 -0.591 0.000 0.961 107 D CA 0.556 54.208 54.000 -0.580 0.000 0.853 107 D CB -0.053 40.112 40.800 -1.058 0.000 0.967 107 D HN 0.405 nan 8.370 nan 0.000 0.496 108 F N 0.069 120.016 119.950 -0.005 0.000 2.706 108 F HA 0.192 4.719 4.527 0.000 0.000 0.308 108 F C 1.002 176.805 175.800 0.005 0.000 1.095 108 F CA -0.748 57.253 58.000 0.002 0.000 1.244 108 F CB 0.122 39.127 39.000 0.008 0.000 1.063 108 F HN -0.018 nan 8.300 nan 0.000 0.582 109 C N -1.840 117.543 119.300 0.137 0.000 3.323 109 C HA 0.727 5.187 4.460 0.000 0.000 0.324 109 C C 0.896 175.906 174.990 0.034 0.000 1.428 109 C CA -0.877 58.193 59.018 0.088 0.000 1.368 109 C CB 1.092 28.887 27.740 0.091 0.000 1.731 109 C HN 0.259 nan 8.230 nan 0.000 0.455 110 I N -0.276 120.303 120.570 0.016 0.000 3.739 110 I HA 0.201 4.371 4.170 0.000 0.000 0.272 110 I C 0.820 176.923 176.117 -0.024 0.000 1.167 110 I CA 0.199 61.495 61.300 -0.006 0.000 1.386 110 I CB -0.120 37.876 38.000 -0.007 0.000 1.490 110 I HN 0.774 nan 8.210 nan 0.000 0.452 111 Q N 1.377 121.156 119.800 -0.036 0.000 2.230 111 Q HA 0.201 4.541 4.340 0.000 0.000 0.253 111 Q C 0.789 176.740 176.000 -0.081 0.000 0.919 111 Q CA -0.164 55.601 55.803 -0.063 0.000 0.908 111 Q CB 2.790 31.481 28.738 -0.078 0.000 1.245 111 Q HN 0.130 nan 8.270 nan 0.000 0.437 112 V N 3.870 123.721 119.914 -0.105 0.000 2.392 112 V HA -0.141 3.979 4.120 0.000 0.000 0.249 112 V C 1.408 177.402 176.094 -0.168 0.000 1.059 112 V CA 2.731 64.952 62.300 -0.132 0.000 1.051 112 V CB -0.499 31.215 31.823 -0.183 0.000 0.658 112 V HN 0.992 nan 8.190 nan 0.000 0.455 113 G N -0.407 108.268 108.800 -0.208 0.000 2.776 113 G HA2 -0.033 3.927 3.960 0.000 0.000 0.209 113 G HA3 -0.033 3.927 3.960 0.000 0.000 0.209 113 G C 0.915 175.547 174.900 -0.447 0.000 1.145 113 G CA -0.056 44.866 45.100 -0.296 0.000 0.791 113 G HN 0.440 nan 8.290 nan 0.000 0.530 114 R N 0.642 120.994 120.500 -0.246 0.000 2.627 114 R HA 0.075 4.415 4.340 0.000 0.000 0.251 114 R C -0.307 175.994 176.300 0.002 0.000 1.524 114 R CA -0.352 55.648 56.100 -0.168 0.000 1.606 114 R CB 0.000 30.208 30.300 -0.154 0.000 1.396 114 R HN 0.363 nan 8.270 nan 0.000 0.724 115 N N 1.447 120.183 118.700 0.060 0.000 2.378 115 N HA -0.001 4.739 4.740 0.000 0.000 0.243 115 N C 1.291 176.875 175.510 0.124 0.000 1.137 115 N CA -0.185 52.911 53.050 0.077 0.000 0.862 115 N CB -0.547 37.971 38.487 0.050 0.000 1.116 115 N HN 0.621 nan 8.380 nan 0.000 0.499 116 I N -4.092 116.570 120.570 0.153 0.000 3.452 116 I HA -0.399 3.771 4.170 0.000 0.000 0.203 116 I C -0.242 175.945 176.117 0.118 0.000 0.483 116 I CA 1.441 62.826 61.300 0.142 0.000 1.279 116 I CB -1.230 36.840 38.000 0.118 0.000 1.057 116 I HN 0.343 nan 8.210 nan 0.000 0.309 117 I N -0.287 120.354 120.570 0.119 0.000 3.066 117 I HA 0.756 4.926 4.170 0.000 0.000 0.307 117 I C -0.184 175.995 176.117 0.104 0.000 1.366 117 I CA -0.176 61.178 61.300 0.090 0.000 0.972 117 I CB 2.230 40.289 38.000 0.097 0.000 1.307 117 I HN 0.172 nan 8.210 nan 0.000 0.470 118 G N 2.241 111.085 108.800 0.074 0.000 2.692 118 G HA2 0.744 4.704 3.960 0.000 0.000 0.291 118 G HA3 0.744 4.704 3.960 0.000 0.000 0.291 118 G C -1.347 173.593 174.900 0.068 0.000 1.423 118 G CA -0.161 45.012 45.100 0.122 0.000 0.843 118 G HN 1.008 nan 8.290 nan 0.000 0.486 119 G N -0.878 108.005 108.800 0.139 0.000 2.911 119 G HA2 0.606 4.566 3.960 0.000 0.000 0.299 119 G HA3 0.606 4.566 3.960 0.000 0.000 0.299 119 G C -0.799 174.241 174.900 0.232 0.000 1.283 119 G CA -0.289 44.882 45.100 0.119 0.000 0.805 119 G HN 0.906 nan 8.290 nan 0.000 0.548 120 S N 0.021 115.839 115.700 0.196 0.000 2.554 120 S HA 0.355 4.825 4.470 0.000 0.000 0.278 120 S C 0.131 174.808 174.600 0.128 0.000 1.242 120 S CA -0.443 57.865 58.200 0.181 0.000 1.051 120 S CB 1.680 64.977 63.200 0.161 0.000 0.986 120 S HN 0.488 nan 8.310 nan 0.000 0.502 121 D N 1.328 121.796 120.400 0.115 0.000 2.249 121 D HA 0.073 4.713 4.640 0.000 0.000 0.205 121 D C 0.823 177.166 176.300 0.073 0.000 0.962 121 D CA 0.739 54.798 54.000 0.098 0.000 0.860 121 D CB 0.202 41.064 40.800 0.104 0.000 0.955 121 D HN 0.543 nan 8.370 nan 0.000 0.505 122 S N -1.965 113.772 115.700 0.061 0.000 2.625 122 S HA 0.336 4.806 4.470 0.000 0.000 0.271 122 S C 0.818 175.442 174.600 0.039 0.000 1.161 122 S CA -0.776 57.452 58.200 0.046 0.000 0.820 122 S CB 1.455 64.678 63.200 0.039 0.000 1.137 122 S HN -0.195 nan 8.310 nan 0.000 0.470 123 V N 1.420 121.352 119.914 0.031 0.000 2.233 123 V HA -0.188 3.932 4.120 0.000 0.000 0.247 123 V C 2.765 178.871 176.094 0.020 0.000 1.050 123 V CA 2.564 64.878 62.300 0.024 0.000 1.010 123 V CB -1.174 30.660 31.823 0.018 0.000 0.637 123 V HN 1.049 nan 8.190 nan 0.000 0.444 124 E N 0.327 120.537 120.200 0.016 0.000 2.049 124 E HA -0.252 4.098 4.350 0.000 0.000 0.198 124 E C 2.302 178.907 176.600 0.007 0.000 1.007 124 E CA 1.978 58.384 56.400 0.010 0.000 0.809 124 E CB -0.204 29.501 29.700 0.008 0.000 0.749 124 E HN 0.599 nan 8.360 nan 0.000 0.450 125 S N 0.549 116.255 115.700 0.010 0.000 2.383 125 S HA -0.217 4.253 4.470 0.000 0.000 0.229 125 S C 1.992 176.594 174.600 0.003 0.000 1.030 125 S CA 1.033 59.231 58.200 -0.003 0.000 1.002 125 S CB -0.379 62.826 63.200 0.009 0.000 0.829 125 S HN 0.512 nan 8.310 nan 0.000 0.467 126 A N 2.124 124.963 122.820 0.033 0.000 1.851 126 A HA -0.160 4.160 4.320 0.000 0.000 0.216 126 A C 2.135 179.747 177.584 0.047 0.000 1.195 126 A CA 1.445 53.519 52.037 0.062 0.000 0.622 126 A CB -0.606 18.430 19.000 0.061 0.000 0.831 126 A HN 0.341 nan 8.150 nan 0.000 0.444 127 E N -0.162 120.054 120.200 0.028 0.000 2.085 127 E HA -0.228 4.122 4.350 0.000 0.000 0.194 127 E C 1.997 178.610 176.600 0.021 0.000 0.994 127 E CA 1.569 57.983 56.400 0.024 0.000 0.801 127 E CB -0.394 29.314 29.700 0.013 0.000 0.743 127 E HN 0.745 nan 8.360 nan 0.000 0.453 128 K N 1.052 121.454 120.400 0.002 0.000 2.032 128 K HA -0.196 4.125 4.320 0.000 0.000 0.209 128 K C 1.948 178.535 176.600 -0.021 0.000 1.048 128 K CA 1.676 57.955 56.287 -0.013 0.000 0.927 128 K CB 0.003 32.485 32.500 -0.031 0.000 0.712 128 K HN 0.075 nan 8.250 nan 0.000 0.441 129 E N 0.487 120.657 120.200 -0.051 0.000 2.072 129 E HA -0.163 4.187 4.350 0.000 0.000 0.191 129 E C 2.124 178.698 176.600 -0.043 0.000 0.985 129 E CA 1.355 57.690 56.400 -0.108 0.000 0.801 129 E CB -0.122 29.442 29.700 -0.227 0.000 0.750 129 E HN 0.371 nan 8.360 nan 0.000 0.452 130 I N 1.042 121.639 120.570 0.045 0.000 2.163 130 I HA -0.213 3.957 4.170 0.000 0.000 0.243 130 I C 2.611 178.891 176.117 0.271 0.000 1.085 130 I CA 1.327 62.752 61.300 0.209 0.000 1.347 130 I CB -0.688 37.392 38.000 0.134 0.000 1.044 130 I HN 0.174 nan 8.210 nan 0.000 0.408 131 G N 1.035 109.923 108.800 0.147 0.000 2.442 131 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 131 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 131 G C 1.673 176.644 174.900 0.119 0.000 1.141 131 G CA 0.616 45.794 45.100 0.130 0.000 0.763 131 G HN 0.272 nan 8.290 nan 0.000 0.554 132 L N -1.146 120.122 121.223 0.076 0.000 2.093 132 L HA 0.114 4.454 4.340 0.000 0.000 0.208 132 L C 2.278 179.099 176.870 -0.082 0.000 1.085 132 L CA 1.500 56.325 54.840 -0.025 0.000 0.755 132 L CB -0.328 41.689 42.059 -0.071 0.000 0.904 132 L HN 0.380 nan 8.230 nan 0.000 0.435 133 W N -1.967 119.280 121.300 -0.089 0.000 2.640 133 W HA 0.210 4.870 4.660 0.000 0.000 0.271 133 W C 0.389 176.730 176.519 -0.297 0.000 1.218 133 W CA -0.232 56.996 57.345 -0.196 0.000 1.382 133 W CB -0.064 29.247 29.460 -0.248 0.000 1.067 133 W HN -0.164 nan 8.180 nan 0.000 0.590 134 F N -0.344 119.759 119.950 0.256 0.000 2.480 134 F HA 0.352 4.879 4.527 -0.000 0.000 0.329 134 F C 0.337 176.281 175.800 0.241 0.000 1.091 134 F CA -1.360 56.749 58.000 0.182 0.000 0.972 134 F CB 0.666 39.757 39.000 0.152 0.000 1.150 134 F HN -0.305 nan 8.300 nan 0.000 0.467 135 H N 3.060 122.258 119.070 0.214 0.000 2.580 135 H HA 0.128 4.684 4.556 0.000 0.000 0.322 135 H C -1.665 173.744 175.328 0.134 0.000 1.082 135 H CA -1.881 54.241 56.048 0.123 0.000 1.383 135 H CB 1.132 30.939 29.762 0.074 0.000 1.450 135 H HN 0.351 nan 8.280 nan 0.000 0.505 136 P HA -0.269 nan 4.420 nan 0.000 0.219 136 P C 1.011 178.380 177.300 0.114 0.000 1.149 136 P CA 1.386 64.560 63.100 0.124 0.000 0.835 136 P CB 0.193 31.936 31.700 0.072 0.000 0.778 137 E N -0.646 119.638 120.200 0.140 0.000 2.359 137 E HA -0.031 4.319 4.350 0.000 0.000 0.187 137 E C 0.919 177.591 176.600 0.120 0.000 1.081 137 E CA 0.471 56.938 56.400 0.111 0.000 0.929 137 E CB -0.330 29.432 29.700 0.103 0.000 1.086 137 E HN 0.364 nan 8.360 nan 0.000 0.462 138 E N 0.163 120.453 120.200 0.150 0.000 2.485 138 E HA 0.223 4.573 4.350 0.000 0.000 0.213 138 E C 0.154 176.818 176.600 0.107 0.000 0.923 138 E CA -0.119 56.381 56.400 0.167 0.000 1.054 138 E CB 0.570 30.447 29.700 0.294 0.000 1.077 138 E HN 0.189 nan 8.360 nan 0.000 0.509 139 L N 2.843 124.096 121.223 0.051 0.000 2.375 139 L HA 0.213 4.553 4.340 0.000 0.000 0.276 139 L C -0.241 176.617 176.870 -0.019 0.000 1.162 139 L CA -0.505 54.303 54.840 -0.052 0.000 0.991 139 L CB 0.248 42.260 42.059 -0.078 0.000 1.315 139 L HN -0.144 nan 8.230 nan 0.000 0.431 140 V N 1.885 121.802 119.914 0.004 0.000 2.585 140 V HA -0.015 4.105 4.120 0.000 0.000 0.296 140 V C 0.431 176.564 176.094 0.065 0.000 1.035 140 V CA 0.201 62.543 62.300 0.069 0.000 1.084 140 V CB 1.099 32.998 31.823 0.127 0.000 0.953 140 V HN 0.635 nan 8.190 nan 0.000 0.483 141 D N 4.264 124.709 120.400 0.075 0.000 2.375 141 D HA 0.537 5.177 4.640 0.000 0.000 0.247 141 D C -1.111 175.258 176.300 0.114 0.000 1.061 141 D CA -0.217 53.781 54.000 -0.003 0.000 0.834 141 D CB 1.866 42.653 40.800 -0.021 0.000 1.247 141 D HN 0.562 nan 8.370 nan 0.000 0.489 142 Y N -1.076 119.223 120.300 -0.001 0.000 2.689 142 Y HA 0.479 5.029 4.550 0.000 0.000 0.333 142 Y C -1.350 174.565 175.900 0.025 0.000 1.208 142 Y CA -1.038 57.068 58.100 0.010 0.000 1.055 142 Y CB 0.930 39.395 38.460 0.009 0.000 1.304 142 Y HN 0.028 nan 8.280 nan 0.000 0.455 143 T N 1.698 116.376 114.554 0.207 0.000 2.794 143 T HA 0.425 4.775 4.350 0.000 0.000 0.280 143 T C -0.401 174.443 174.700 0.241 0.000 0.987 143 T CA -0.715 61.459 62.100 0.123 0.000 0.993 143 T CB 1.309 70.230 68.868 0.088 0.000 0.939 143 T HN 0.779 nan 8.240 nan 0.000 0.449 144 S N 1.157 116.973 115.700 0.194 0.000 2.531 144 S HA 0.031 4.501 4.470 0.000 0.000 0.279 144 S C 1.923 176.632 174.600 0.182 0.000 1.305 144 S CA -0.788 57.552 58.200 0.233 0.000 1.058 144 S CB -0.308 63.018 63.200 0.210 0.000 0.899 144 S HN 0.969 nan 8.310 nan 0.000 0.493 145 C N 3.549 122.953 119.300 0.172 0.000 2.413 145 C HA 0.244 4.704 4.460 0.000 0.000 0.292 145 C C 1.925 177.033 174.990 0.197 0.000 1.435 145 C CA 0.334 59.444 59.018 0.153 0.000 1.791 145 C CB -2.076 25.739 27.740 0.125 0.000 1.784 145 C HN 0.877 nan 8.230 nan 0.000 0.548 146 A N -0.456 122.488 122.820 0.207 0.000 2.470 146 A HA 0.193 4.513 4.320 0.000 0.000 0.251 146 A C 2.155 179.871 177.584 0.219 0.000 1.245 146 A CA 0.442 52.650 52.037 0.285 0.000 0.932 146 A CB -0.597 18.532 19.000 0.213 0.000 1.037 146 A HN 0.663 nan 8.150 nan 0.000 0.522 147 Q N 0.953 120.849 119.800 0.159 0.000 2.133 147 Q HA -0.257 4.083 4.340 0.000 0.000 0.208 147 Q C 1.320 177.366 176.000 0.077 0.000 0.991 147 Q CA 2.318 58.212 55.803 0.151 0.000 0.867 147 Q CB -0.274 28.549 28.738 0.143 0.000 0.911 147 Q HN 0.847 nan 8.270 nan 0.000 0.417 148 N N -1.339 117.314 118.700 -0.079 0.000 2.512 148 N HA -0.112 4.628 4.740 0.000 0.000 0.183 148 N C 0.523 175.738 175.510 -0.492 0.000 1.073 148 N CA 0.628 53.487 53.050 -0.319 0.000 0.911 148 N CB 0.041 38.218 38.487 -0.516 0.000 0.964 148 N HN 0.394 nan 8.380 nan 0.000 0.447 149 W N 0.065 121.366 121.300 0.003 0.000 3.107 149 W HA 0.363 5.023 4.660 -0.000 0.000 0.293 149 W C 1.455 177.917 176.519 -0.095 0.000 1.239 149 W CA -0.429 56.897 57.345 -0.032 0.000 1.653 149 W CB 0.255 29.698 29.460 -0.028 0.000 1.068 149 W HN -0.030 nan 8.180 nan 0.000 0.615 150 I N -1.769 118.795 120.570 -0.011 0.000 3.081 150 I HA 0.029 4.199 4.170 0.000 0.000 0.274 150 I C -0.307 175.489 176.117 -0.534 0.000 1.178 150 I CA 0.544 61.656 61.300 -0.313 0.000 1.460 150 I CB 0.149 37.871 38.000 -0.464 0.000 1.137 150 I HN -0.258 nan 8.210 nan 0.000 0.443 151 Y N 1.179 121.482 120.300 0.006 0.000 2.512 151 Y HA 0.329 4.879 4.550 0.000 0.000 0.348 151 Y C 0.265 176.135 175.900 -0.050 0.000 0.990 151 Y CA -1.657 56.437 58.100 -0.011 0.000 1.033 151 Y CB 1.048 39.506 38.460 -0.005 0.000 1.259 151 Y HN 0.012 nan 8.280 nan 0.000 0.461 152 E N 0.000 120.280 120.200 0.133 0.000 2.725 152 E HA 0.000 4.350 4.350 0.000 0.000 0.291 152 E CA 0.000 56.421 56.400 0.035 0.000 0.976 152 E CB 0.000 29.718 29.700 0.030 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440