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 2p6c_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKAYTKYLTF NTKKRRELIR ITDEVKKAVE ESEVKEGLCL VSSMHLTSSV DATA SEQUENCE IIQDDEEGLH EDIWEWLEKL APYRPDYKHH RTGEDNGDAH LKNLLTHLQV DATA SEQUENCE VLPITNGKLD LGPWQEIFYA EFDGQRPKRV VIKIIGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 K N 2.686 123.097 120.400 0.018 0.000 2.144 2 K HA 0.855 5.176 4.320 0.003 0.000 0.270 2 K C -0.536 176.088 176.600 0.041 0.000 1.005 2 K CA -0.290 56.015 56.287 0.030 0.000 0.932 2 K CB 1.744 34.260 32.500 0.026 0.000 1.021 2 K HN 0.632 nan 8.250 nan 0.000 0.462 3 A N 2.314 125.170 122.820 0.060 0.000 2.515 3 A HA 0.610 4.932 4.320 0.003 0.000 0.298 3 A C -2.049 175.611 177.584 0.126 0.000 1.059 3 A CA -0.593 51.484 52.037 0.066 0.000 0.698 3 A CB 1.051 20.067 19.000 0.028 0.000 1.289 3 A HN 0.698 nan 8.150 nan 0.000 0.404 4 Y N 0.496 120.774 120.300 -0.037 0.000 2.442 4 Y HA 0.598 5.150 4.550 0.004 0.000 0.330 4 Y C -0.727 175.126 175.900 -0.079 0.000 1.100 4 Y CA -0.103 57.968 58.100 -0.048 0.000 1.034 4 Y CB 2.186 40.620 38.460 -0.042 0.000 1.285 4 Y HN 0.686 nan 8.280 nan 0.000 0.440 5 T N 5.912 120.042 114.554 -0.707 0.000 2.841 5 T HA 0.577 4.929 4.350 0.003 0.000 0.283 5 T C -1.434 172.822 174.700 -0.740 0.000 1.000 5 T CA -0.900 60.852 62.100 -0.581 0.000 0.977 5 T CB 1.655 70.274 68.868 -0.416 0.000 0.979 5 T HN 0.564 nan 8.240 nan 0.000 0.446 6 K N 1.696 121.759 120.400 -0.561 0.000 2.527 6 K HA 0.580 4.902 4.320 0.003 0.000 0.260 6 K C -2.085 174.250 176.600 -0.441 0.000 0.937 6 K CA -0.722 55.346 56.287 -0.365 0.000 0.826 6 K CB 1.461 33.902 32.500 -0.097 0.000 1.359 6 K HN 0.556 nan 8.250 nan 0.000 0.434 7 Y N 3.053 123.300 120.300 -0.088 0.000 2.364 7 Y HA 0.471 5.023 4.550 0.003 0.000 0.340 7 Y C -0.485 175.334 175.900 -0.134 0.000 0.975 7 Y CA -0.901 57.147 58.100 -0.087 0.000 1.089 7 Y CB 1.489 39.899 38.460 -0.083 0.000 1.192 7 Y HN 0.219 nan 8.280 nan 0.000 0.454 8 L N 3.379 124.577 121.223 -0.043 0.000 2.307 8 L HA 0.598 4.939 4.340 0.003 0.000 0.284 8 L C -0.296 176.257 176.870 -0.529 0.000 1.023 8 L CA -0.558 54.097 54.840 -0.309 0.000 0.810 8 L CB 1.723 43.590 42.059 -0.320 0.000 1.231 8 L HN 0.624 nan 8.230 nan 0.000 0.423 9 T N 2.525 116.685 114.554 -0.657 0.000 2.823 9 T HA 0.672 5.024 4.350 0.003 0.000 0.279 9 T C -0.750 173.463 174.700 -0.812 0.000 0.998 9 T CA -0.271 61.501 62.100 -0.547 0.000 0.994 9 T CB 0.909 69.626 68.868 -0.251 0.000 0.960 9 T HN 0.121 nan 8.240 nan 0.000 0.448 10 F N 1.674 121.533 119.950 -0.152 0.000 2.563 10 F HA 0.524 5.052 4.527 0.002 0.000 0.316 10 F C 0.559 176.334 175.800 -0.042 0.000 1.076 10 F CA -1.062 56.872 58.000 -0.109 0.000 0.921 10 F CB 1.774 40.658 39.000 -0.193 0.000 1.209 10 F HN 0.479 nan 8.300 nan 0.000 0.462 11 N N 0.898 119.711 118.700 0.189 0.000 2.710 11 N HA 0.166 4.908 4.740 0.003 0.000 0.244 11 N C -1.038 174.545 175.510 0.121 0.000 1.321 11 N CA -0.305 52.813 53.050 0.113 0.000 0.758 11 N CB 0.618 39.138 38.487 0.055 0.000 1.284 11 N HN 0.746 nan 8.380 nan 0.000 0.530 12 T N -1.227 113.411 114.554 0.140 0.000 2.900 12 T HA 0.045 4.397 4.350 0.003 0.000 0.307 12 T C 1.251 175.987 174.700 0.060 0.000 1.065 12 T CA -0.281 61.884 62.100 0.109 0.000 1.105 12 T CB 1.795 70.716 68.868 0.089 0.000 0.979 12 T HN 0.351 nan 8.240 nan 0.000 0.544 13 K N 0.479 120.906 120.400 0.046 0.000 2.217 13 K HA 0.044 4.366 4.320 0.003 0.000 0.202 13 K C 0.490 177.093 176.600 0.004 0.000 1.051 13 K CA 0.812 57.114 56.287 0.025 0.000 0.952 13 K CB 0.106 32.620 32.500 0.023 0.000 0.736 13 K HN 0.548 nan 8.250 nan 0.000 0.453 14 K N -0.580 119.816 120.400 -0.007 0.000 2.281 14 K HA 0.253 4.575 4.320 0.003 0.000 0.242 14 K C 0.525 177.103 176.600 -0.037 0.000 0.971 14 K CA -0.645 55.618 56.287 -0.039 0.000 0.834 14 K CB 1.711 34.166 32.500 -0.076 0.000 1.181 14 K HN -0.185 nan 8.250 nan 0.000 0.435 15 R N 0.615 121.085 120.500 -0.050 0.000 2.092 15 R HA -0.007 4.334 4.340 0.003 0.000 0.231 15 R C 0.087 176.370 176.300 -0.028 0.000 1.119 15 R CA 1.437 57.522 56.100 -0.026 0.000 0.970 15 R CB 0.168 30.455 30.300 -0.022 0.000 0.864 15 R HN 0.315 nan 8.270 nan 0.000 0.440 16 R N 0.254 120.687 120.500 -0.112 0.000 2.480 16 R HA 0.365 4.707 4.340 0.003 0.000 0.306 16 R C -0.965 175.169 176.300 -0.276 0.000 0.958 16 R CA -0.393 55.602 56.100 -0.176 0.000 0.861 16 R CB 2.114 32.147 30.300 -0.445 0.000 1.171 16 R HN 0.031 nan 8.270 nan 0.000 0.445 17 E N 2.165 122.328 120.200 -0.062 0.000 2.388 17 E HA 0.232 4.584 4.350 0.003 0.000 0.280 17 E C -1.850 174.840 176.600 0.149 0.000 1.019 17 E CA -0.870 55.535 56.400 0.008 0.000 0.806 17 E CB 2.045 31.735 29.700 -0.017 0.000 1.246 17 E HN 0.122 nan 8.360 nan 0.000 0.443 18 L N 4.593 125.920 121.223 0.174 0.000 2.280 18 L HA 0.491 4.832 4.340 0.003 0.000 0.287 18 L C -1.314 175.642 176.870 0.144 0.000 1.023 18 L CA -0.522 54.364 54.840 0.077 0.000 0.819 18 L CB 1.068 43.105 42.059 -0.036 0.000 1.212 18 L HN 0.429 nan 8.230 nan 0.000 0.420 19 I N 5.044 125.714 120.570 0.168 0.000 2.406 19 I HA 0.386 4.558 4.170 0.003 0.000 0.290 19 I C 0.441 176.701 176.117 0.238 0.000 0.999 19 I CA -0.639 60.781 61.300 0.199 0.000 1.124 19 I CB 1.560 39.607 38.000 0.079 0.000 1.289 19 I HN 0.517 nan 8.210 nan 0.000 0.441 20 R N 5.982 126.576 120.500 0.157 0.000 2.449 20 R HA 0.254 4.595 4.340 0.003 0.000 0.296 20 R C 0.808 177.084 176.300 -0.039 0.000 1.047 20 R CA 0.260 56.273 56.100 -0.146 0.000 1.018 20 R CB 0.684 30.912 30.300 -0.121 0.000 0.962 20 R HN 0.703 nan 8.270 nan 0.000 0.428 21 I N -1.209 119.308 120.570 -0.089 0.000 4.160 21 I HA 0.171 4.343 4.170 0.003 0.000 0.325 21 I C 0.626 176.735 176.117 -0.013 0.000 1.455 21 I CA -0.373 60.950 61.300 0.039 0.000 1.142 21 I CB 1.102 39.200 38.000 0.163 0.000 1.262 21 I HN 0.337 nan 8.210 nan 0.000 0.483 22 T N 1.145 115.643 114.554 -0.094 0.000 2.684 22 T HA -0.139 4.213 4.350 0.003 0.000 0.267 22 T C 1.347 176.027 174.700 -0.033 0.000 1.036 22 T CA 2.294 64.351 62.100 -0.072 0.000 1.148 22 T CB -0.247 68.554 68.868 -0.111 0.000 0.863 22 T HN 0.408 nan 8.240 nan 0.000 0.436 23 D N 0.637 121.021 120.400 -0.026 0.000 2.178 23 D HA -0.046 4.595 4.640 0.003 0.000 0.201 23 D C 2.193 178.493 176.300 0.000 0.000 0.980 23 D CA 0.861 54.854 54.000 -0.012 0.000 0.842 23 D CB -0.220 40.577 40.800 -0.005 0.000 0.948 23 D HN 0.400 nan 8.370 nan 0.000 0.472 24 E N -0.210 119.999 120.200 0.016 0.000 2.106 24 E HA -0.092 4.260 4.350 0.003 0.000 0.192 24 E C 2.184 178.797 176.600 0.023 0.000 0.984 24 E CA 0.375 56.790 56.400 0.025 0.000 0.806 24 E CB 0.095 29.826 29.700 0.052 0.000 0.750 24 E HN 0.047 nan 8.360 nan 0.000 0.458 25 V N 0.891 120.818 119.914 0.021 0.000 2.358 25 V HA -0.233 3.889 4.120 0.003 0.000 0.246 25 V C 2.032 178.124 176.094 -0.003 0.000 1.047 25 V CA 1.604 63.915 62.300 0.018 0.000 1.035 25 V CB -0.336 31.498 31.823 0.017 0.000 0.658 25 V HN 0.193 nan 8.190 nan 0.000 0.452 26 K N 0.152 120.544 120.400 -0.013 0.000 2.057 26 K HA -0.230 4.092 4.320 0.003 0.000 0.207 26 K C 2.304 178.881 176.600 -0.039 0.000 1.049 26 K CA 1.559 57.829 56.287 -0.028 0.000 0.931 26 K CB -0.212 32.272 32.500 -0.027 0.000 0.714 26 K HN 0.340 nan 8.250 nan 0.000 0.440 27 K N 0.710 121.094 120.400 -0.027 0.000 2.097 27 K HA -0.120 4.202 4.320 0.003 0.000 0.206 27 K C 2.013 178.577 176.600 -0.060 0.000 1.049 27 K CA 1.177 57.444 56.287 -0.034 0.000 0.933 27 K CB -0.039 32.454 32.500 -0.011 0.000 0.717 27 K HN 0.111 nan 8.250 nan 0.000 0.442 28 A N 0.545 123.347 122.820 -0.030 0.000 1.969 28 A HA -0.072 4.249 4.320 0.003 0.000 0.218 28 A C 2.173 179.624 177.584 -0.222 0.000 1.169 28 A CA 1.205 53.218 52.037 -0.041 0.000 0.635 28 A CB -0.412 18.656 19.000 0.113 0.000 0.810 28 A HN 0.164 nan 8.150 nan 0.000 0.445 29 V N 0.017 119.852 119.914 -0.131 0.000 2.343 29 V HA -0.266 3.856 4.120 0.003 0.000 0.247 29 V C 2.539 178.520 176.094 -0.189 0.000 1.051 29 V CA 2.369 64.583 62.300 -0.143 0.000 1.036 29 V CB -0.570 31.207 31.823 -0.077 0.000 0.654 29 V HN 0.819 nan 8.190 nan 0.000 0.451 30 E N 0.107 120.213 120.200 -0.157 0.000 2.072 30 E HA -0.252 4.100 4.350 0.003 0.000 0.191 30 E C 2.125 178.600 176.600 -0.208 0.000 0.985 30 E CA 1.482 57.796 56.400 -0.144 0.000 0.801 30 E CB -0.113 29.529 29.700 -0.096 0.000 0.750 30 E HN 0.688 nan 8.360 nan 0.000 0.452 31 E N 0.083 120.105 120.200 -0.297 0.000 2.153 31 E HA -0.173 4.179 4.350 0.003 0.000 0.194 31 E C 2.147 178.375 176.600 -0.619 0.000 0.988 31 E CA 1.279 57.444 56.400 -0.392 0.000 0.811 31 E CB -0.036 29.444 29.700 -0.367 0.000 0.746 31 E HN 0.330 nan 8.360 nan 0.000 0.466 32 S N 0.186 115.402 115.700 -0.807 0.000 2.428 32 S HA -0.146 4.326 4.470 0.003 0.000 0.230 32 S C 0.826 175.291 174.600 -0.224 0.000 1.014 32 S CA 0.862 58.705 58.200 -0.596 0.000 0.957 32 S CB -0.050 62.910 63.200 -0.402 0.000 0.784 32 S HN 0.285 nan 8.310 nan 0.000 0.499 33 E N -0.588 119.497 120.200 -0.191 0.000 3.496 33 E HA -0.142 4.210 4.350 0.003 0.000 0.300 33 E C -0.760 175.797 176.600 -0.073 0.000 0.877 33 E CA 0.543 56.880 56.400 -0.104 0.000 1.050 33 E CB -2.095 27.561 29.700 -0.072 0.000 1.532 33 E HN 0.466 nan 8.360 nan 0.000 0.447 34 V N 0.605 120.472 119.914 -0.079 0.000 2.637 34 V HA -0.015 4.107 4.120 0.003 0.000 0.296 34 V C 1.315 177.383 176.094 -0.043 0.000 1.046 34 V CA 0.865 63.137 62.300 -0.047 0.000 1.066 34 V CB 1.505 33.306 31.823 -0.037 0.000 0.968 34 V HN 0.150 nan 8.190 nan 0.000 0.483 35 K N 1.893 122.275 120.400 -0.030 0.000 2.214 35 K HA 0.199 4.520 4.320 0.003 0.000 0.201 35 K C 0.166 176.753 176.600 -0.022 0.000 1.049 35 K CA 0.645 56.916 56.287 -0.027 0.000 0.978 35 K CB 0.360 32.847 32.500 -0.022 0.000 0.842 35 K HN 0.634 nan 8.250 nan 0.000 0.474 36 E N -0.169 120.021 120.200 -0.016 0.000 2.246 36 E HA 0.539 4.891 4.350 0.003 0.000 0.266 36 E C -0.287 176.308 176.600 -0.008 0.000 0.880 36 E CA -0.546 55.847 56.400 -0.012 0.000 0.762 36 E CB 1.991 31.686 29.700 -0.009 0.000 1.180 36 E HN 0.266 nan 8.360 nan 0.000 0.416 37 G N 1.510 110.307 108.800 -0.006 0.000 2.348 37 G HA2 0.402 4.364 3.960 0.003 0.000 0.296 37 G HA3 0.402 4.364 3.960 0.003 0.000 0.296 37 G C -1.674 173.228 174.900 0.002 0.000 1.258 37 G CA -0.805 44.294 45.100 -0.000 0.000 0.868 37 G HN 0.255 nan 8.290 nan 0.000 0.488 38 L N -0.421 120.807 121.223 0.008 0.000 2.354 38 L HA 0.689 5.030 4.340 0.003 0.000 0.269 38 L C -0.752 176.127 176.870 0.015 0.000 1.005 38 L CA -0.892 53.955 54.840 0.011 0.000 0.819 38 L CB 2.320 44.388 42.059 0.014 0.000 1.311 38 L HN 0.671 nan 8.230 nan 0.000 0.423 39 C N 4.341 123.651 119.300 0.017 0.000 2.407 39 C HA 0.577 5.039 4.460 0.003 0.000 0.328 39 C C -0.527 174.478 174.990 0.024 0.000 1.137 39 C CA -0.662 58.369 59.018 0.020 0.000 1.390 39 C CB 0.344 28.093 27.740 0.016 0.000 1.989 39 C HN 0.662 nan 8.230 nan 0.000 0.432 40 L N 7.360 128.596 121.223 0.022 0.000 2.312 40 L HA 0.812 5.153 4.340 0.003 0.000 0.281 40 L C -0.715 176.170 176.870 0.024 0.000 1.070 40 L CA 0.300 55.156 54.840 0.026 0.000 0.805 40 L CB 1.546 43.617 42.059 0.020 0.000 1.174 40 L HN 0.518 nan 8.230 nan 0.000 0.434 41 V N 4.438 124.375 119.914 0.038 0.000 2.447 41 V HA 0.632 4.754 4.120 0.003 0.000 0.292 41 V C -0.294 175.837 176.094 0.061 0.000 1.021 41 V CA -0.338 61.992 62.300 0.049 0.000 0.850 41 V CB 1.079 32.938 31.823 0.061 0.000 1.005 41 V HN 0.859 nan 8.190 nan 0.000 0.426 42 S N 2.836 118.573 115.700 0.062 0.000 2.541 42 S HA 0.598 5.069 4.470 0.003 0.000 0.280 42 S C -0.363 174.299 174.600 0.103 0.000 1.112 42 S CA -0.364 57.872 58.200 0.061 0.000 0.925 42 S CB 2.044 65.262 63.200 0.029 0.000 1.067 42 S HN 0.861 nan 8.310 nan 0.000 0.479 43 S N 3.854 119.629 115.700 0.125 0.000 2.549 43 S HA 0.288 4.760 4.470 0.003 0.000 0.279 43 S C 1.073 175.753 174.600 0.133 0.000 1.321 43 S CA -0.404 57.918 58.200 0.203 0.000 1.054 43 S CB 0.154 63.493 63.200 0.232 0.000 0.899 43 S HN 0.774 nan 8.310 nan 0.000 0.497 44 M N 4.241 123.925 119.600 0.141 0.000 2.494 44 M HA 0.148 4.630 4.480 0.003 0.000 0.232 44 M C 0.022 176.141 176.300 -0.303 0.000 1.137 44 M CA 0.301 55.565 55.300 -0.060 0.000 1.012 44 M CB -0.169 32.384 32.600 -0.079 0.000 1.567 44 M HN 0.619 nan 8.290 nan 0.000 0.486 45 H N -0.195 118.926 119.070 0.084 0.000 2.771 45 H HA 0.307 4.864 4.556 0.003 0.000 0.367 45 H C 0.337 175.688 175.328 0.038 0.000 1.172 45 H CA -0.791 55.296 56.048 0.065 0.000 1.186 45 H CB 2.305 32.114 29.762 0.079 0.000 1.790 45 H HN -0.026 nan 8.280 nan 0.000 0.556 46 L N 1.094 122.389 121.223 0.121 0.000 2.592 46 L HA 0.025 4.366 4.340 0.003 0.000 0.227 46 L C 1.435 178.232 176.870 -0.121 0.000 1.127 46 L CA 0.806 55.669 54.840 0.039 0.000 0.884 46 L CB -0.899 41.243 42.059 0.138 0.000 1.065 46 L HN 0.632 nan 8.230 nan 0.000 0.457 47 T N -3.710 110.799 114.554 -0.075 0.000 3.252 47 T HA 0.311 4.663 4.350 0.003 0.000 0.286 47 T C 0.394 175.135 174.700 0.067 0.000 1.013 47 T CA -0.122 61.929 62.100 -0.081 0.000 0.914 47 T CB 0.110 68.876 68.868 -0.170 0.000 1.131 47 T HN 0.193 nan 8.240 nan 0.000 0.529 48 S N -0.513 115.200 115.700 0.022 0.000 2.552 48 S HA 0.784 5.255 4.470 0.003 0.000 0.272 48 S C -1.228 173.273 174.600 -0.165 0.000 1.150 48 S CA -0.702 57.304 58.200 -0.324 0.000 0.849 48 S CB 1.883 64.925 63.200 -0.263 0.000 1.113 48 S HN 0.167 nan 8.310 nan 0.000 0.458 49 S N 0.263 115.736 115.700 -0.378 0.000 2.588 49 S HA 0.699 5.170 4.470 0.003 0.000 0.275 49 S C -1.155 173.383 174.600 -0.103 0.000 1.130 49 S CA -0.732 57.410 58.200 -0.096 0.000 0.855 49 S CB 1.779 65.017 63.200 0.062 0.000 1.116 49 S HN 0.806 nan 8.310 nan 0.000 0.472 50 V N 3.599 123.540 119.914 0.045 0.000 2.364 50 V HA 0.514 4.635 4.120 0.003 0.000 0.272 50 V C -0.017 176.125 176.094 0.080 0.000 1.036 50 V CA -0.361 61.994 62.300 0.092 0.000 0.880 50 V CB 0.135 32.034 31.823 0.127 0.000 0.991 50 V HN 0.725 nan 8.190 nan 0.000 0.460 51 I N 2.762 123.384 120.570 0.085 0.000 2.957 51 I HA 0.680 4.852 4.170 0.003 0.000 0.310 51 I C -0.827 175.383 176.117 0.155 0.000 1.063 51 I CA -1.100 60.262 61.300 0.103 0.000 1.033 51 I CB 2.534 40.570 38.000 0.060 0.000 1.230 51 I HN 0.305 nan 8.210 nan 0.000 0.447 52 I N 3.347 124.001 120.570 0.141 0.000 2.339 52 I HA 0.394 4.566 4.170 0.003 0.000 0.290 52 I C -0.275 175.946 176.117 0.173 0.000 0.994 52 I CA -0.316 61.084 61.300 0.167 0.000 1.191 52 I CB 1.361 39.429 38.000 0.113 0.000 1.343 52 I HN 0.633 nan 8.210 nan 0.000 0.458 53 Q N 3.990 123.961 119.800 0.285 0.000 2.991 53 Q HA 0.399 4.741 4.340 0.003 0.000 0.322 53 Q C -1.349 174.859 176.000 0.346 0.000 0.978 53 Q CA -0.662 55.266 55.803 0.208 0.000 0.787 53 Q CB 2.181 30.923 28.738 0.007 0.000 1.492 53 Q HN 0.695 nan 8.270 nan 0.000 0.498 54 D N -1.678 118.900 120.400 0.296 0.000 2.449 54 D HA 0.230 4.872 4.640 0.003 0.000 0.250 54 D C -0.016 176.560 176.300 0.461 0.000 1.050 54 D CA -0.342 53.861 54.000 0.338 0.000 1.024 54 D CB 0.670 41.587 40.800 0.195 0.000 1.218 54 D HN 0.218 nan 8.370 nan 0.000 0.566 55 D N -0.890 119.726 120.400 0.360 0.000 2.277 55 D HA -0.091 4.550 4.640 0.003 0.000 0.208 55 D C 0.243 176.486 176.300 -0.095 0.000 0.962 55 D CA 0.569 54.769 54.000 0.333 0.000 0.865 55 D CB 0.199 41.145 40.800 0.242 0.000 0.939 55 D HN 0.446 nan 8.370 nan 0.000 0.510 56 E N 1.450 121.550 120.200 -0.166 0.000 2.529 56 E HA -0.099 4.252 4.350 0.003 0.000 0.259 56 E C 0.872 177.144 176.600 -0.546 0.000 0.966 56 E CA 0.180 56.412 56.400 -0.280 0.000 0.937 56 E CB 1.019 30.591 29.700 -0.212 0.000 0.923 56 E HN 0.301 nan 8.360 nan 0.000 0.468 57 E N 3.410 123.364 120.200 -0.409 0.000 2.170 57 E HA -0.026 4.326 4.350 0.003 0.000 0.191 57 E C 1.720 178.213 176.600 -0.178 0.000 0.981 57 E CA 0.947 57.104 56.400 -0.404 0.000 0.830 57 E CB -0.328 29.271 29.700 -0.168 0.000 0.775 57 E HN 0.588 nan 8.360 nan 0.000 0.470 58 G N 1.514 110.236 108.800 -0.129 0.000 2.442 58 G HA2 -0.235 3.726 3.960 0.003 0.000 0.219 58 G HA3 -0.235 3.726 3.960 0.003 0.000 0.219 58 G C 1.595 176.471 174.900 -0.039 0.000 1.141 58 G CA 0.899 45.963 45.100 -0.060 0.000 0.763 58 G HN 0.244 nan 8.290 nan 0.000 0.554 59 L N -0.599 120.575 121.223 -0.082 0.000 2.141 59 L HA -0.049 4.293 4.340 0.003 0.000 0.209 59 L C 2.685 179.594 176.870 0.066 0.000 1.094 59 L CA 1.021 55.839 54.840 -0.037 0.000 0.763 59 L CB -0.409 41.616 42.059 -0.056 0.000 0.908 59 L HN 0.396 nan 8.230 nan 0.000 0.437 60 H N -1.110 117.931 119.070 -0.049 0.000 2.353 60 H HA -0.230 4.328 4.556 0.003 0.000 0.300 60 H C 2.112 177.511 175.328 0.119 0.000 1.090 60 H CA 1.321 57.350 56.048 -0.031 0.000 1.327 60 H CB 0.299 30.070 29.762 0.015 0.000 1.383 60 H HN 0.385 nan 8.280 nan 0.000 0.508 61 E N 0.919 121.270 120.200 0.251 0.000 2.107 61 E HA -0.157 4.195 4.350 0.003 0.000 0.191 61 E C 1.422 178.140 176.600 0.196 0.000 0.982 61 E CA 1.111 57.660 56.400 0.247 0.000 0.809 61 E CB 0.173 29.957 29.700 0.140 0.000 0.756 61 E HN 0.368 nan 8.360 nan 0.000 0.459 62 D N 1.079 121.544 120.400 0.108 0.000 2.097 62 D HA -0.185 4.457 4.640 0.003 0.000 0.195 62 D C 2.197 178.559 176.300 0.103 0.000 0.989 62 D CA 1.780 55.826 54.000 0.076 0.000 0.827 62 D CB -0.331 40.466 40.800 -0.005 0.000 0.966 62 D HN 0.533 nan 8.370 nan 0.000 0.456 63 I N -2.683 117.903 120.570 0.027 0.000 2.315 63 I HA -0.131 4.041 4.170 0.003 0.000 0.248 63 I C 2.272 178.421 176.117 0.052 0.000 1.117 63 I CA 0.902 62.209 61.300 0.011 0.000 1.404 63 I CB -0.790 37.094 38.000 -0.193 0.000 1.071 63 I HN -0.038 nan 8.210 nan 0.000 0.419 64 W N 1.998 123.365 121.300 0.110 0.000 2.358 64 W HA -0.118 4.543 4.660 0.002 0.000 0.303 64 W C 2.642 179.211 176.519 0.084 0.000 1.208 64 W CA 1.240 58.634 57.345 0.082 0.000 1.274 64 W CB -0.126 29.366 29.460 0.054 0.000 1.138 64 W HN 0.140 nan 8.180 nan 0.000 0.515 65 E N -1.223 119.173 120.200 0.326 0.000 2.072 65 E HA -0.259 4.093 4.350 0.003 0.000 0.191 65 E C 1.769 178.503 176.600 0.222 0.000 0.985 65 E CA 1.435 57.971 56.400 0.227 0.000 0.801 65 E CB -0.656 29.151 29.700 0.179 0.000 0.750 65 E HN 0.352 nan 8.360 nan 0.000 0.452 66 W N 1.602 122.919 121.300 0.028 0.000 2.358 66 W HA -0.136 4.526 4.660 0.004 0.000 0.303 66 W C 1.738 178.244 176.519 -0.022 0.000 1.208 66 W CA 1.213 58.553 57.345 -0.008 0.000 1.274 66 W CB -0.295 29.142 29.460 -0.037 0.000 1.138 66 W HN -0.044 nan 8.180 nan 0.000 0.515 67 L N 0.286 121.517 121.223 0.013 0.000 2.042 67 L HA -0.224 4.118 4.340 0.003 0.000 0.210 67 L C 2.422 179.196 176.870 -0.160 0.000 1.076 67 L CA 1.973 56.686 54.840 -0.212 0.000 0.749 67 L CB -0.938 41.034 42.059 -0.145 0.000 0.893 67 L HN -0.022 nan 8.230 nan 0.000 0.432 68 E N 0.489 120.688 120.200 -0.001 0.000 2.107 68 E HA -0.223 4.129 4.350 0.003 0.000 0.191 68 E C 2.058 178.640 176.600 -0.030 0.000 0.982 68 E CA 1.163 57.577 56.400 0.022 0.000 0.809 68 E CB 0.047 29.802 29.700 0.092 0.000 0.756 68 E HN 0.230 nan 8.360 nan 0.000 0.459 69 K N -0.146 120.222 120.400 -0.053 0.000 2.026 69 K HA -0.114 4.208 4.320 0.003 0.000 0.208 69 K C 1.906 178.410 176.600 -0.160 0.000 1.048 69 K CA 1.542 57.783 56.287 -0.077 0.000 0.929 69 K CB -0.138 32.330 32.500 -0.053 0.000 0.713 69 K HN 0.177 nan 8.250 nan 0.000 0.439 70 L N -0.509 120.520 121.223 -0.324 0.000 2.209 70 L HA 0.114 4.456 4.340 0.003 0.000 0.207 70 L C 0.780 177.504 176.870 -0.245 0.000 1.094 70 L CA 0.448 55.067 54.840 -0.369 0.000 0.790 70 L CB 0.123 41.766 42.059 -0.694 0.000 0.932 70 L HN 0.180 nan 8.230 nan 0.000 0.447 71 A N 0.618 123.306 122.820 -0.220 0.000 3.216 71 A HA 0.431 4.753 4.320 0.003 0.000 0.321 71 A C -2.550 175.018 177.584 -0.026 0.000 1.042 71 A CA -1.058 50.903 52.037 -0.126 0.000 0.838 71 A CB -0.145 18.725 19.000 -0.217 0.000 1.136 71 A HN -0.121 nan 8.150 nan 0.000 0.483 72 P HA 0.072 nan 4.420 nan 0.000 0.275 72 P C -0.472 176.941 177.300 0.188 0.000 1.228 72 P CA 0.002 63.156 63.100 0.091 0.000 0.786 72 P CB 0.622 32.346 31.700 0.040 0.000 0.927 73 Y N 3.779 124.140 120.300 0.102 0.000 2.610 73 Y HA 0.151 4.702 4.550 0.003 0.000 0.332 73 Y C 0.181 176.108 175.900 0.045 0.000 1.201 73 Y CA 0.388 58.574 58.100 0.143 0.000 1.465 73 Y CB 0.549 39.051 38.460 0.071 0.000 1.283 73 Y HN 0.297 nan 8.280 nan 0.000 0.563 74 R N 7.431 127.363 120.500 -0.945 0.000 2.574 74 R HA 0.225 4.567 4.340 0.003 0.000 0.288 74 R C -2.135 173.508 176.300 -1.095 0.000 1.004 74 R CA -1.847 53.635 56.100 -1.030 0.000 0.895 74 R CB 2.047 31.452 30.300 -1.492 0.000 1.191 74 R HN 0.488 nan 8.270 nan 0.000 0.444 75 P HA -0.072 nan 4.420 nan 0.000 0.225 75 P C 0.126 177.171 177.300 -0.425 0.000 1.156 75 P CA 1.017 63.820 63.100 -0.496 0.000 0.787 75 P CB 0.307 31.860 31.700 -0.245 0.000 0.802 76 D N -2.256 117.914 120.400 -0.382 0.000 2.358 76 D HA -0.028 4.613 4.640 0.003 0.000 0.224 76 D C 0.224 176.435 176.300 -0.149 0.000 1.123 76 D CA -0.796 53.072 54.000 -0.220 0.000 0.833 76 D CB -1.170 39.517 40.800 -0.189 0.000 0.946 76 D HN 0.049 nan 8.370 nan 0.000 0.505 77 Y N 1.497 121.751 120.300 -0.077 0.000 2.550 77 Y HA 0.047 4.599 4.550 0.003 0.000 0.343 77 Y C 1.748 177.682 175.900 0.056 0.000 1.245 77 Y CA -0.213 57.880 58.100 -0.012 0.000 1.462 77 Y CB 0.757 39.220 38.460 0.005 0.000 1.340 77 Y HN -0.274 nan 8.280 nan 0.000 0.604 78 K N 0.686 121.231 120.400 0.242 0.000 2.147 78 K HA -0.202 4.120 4.320 0.003 0.000 0.205 78 K C 1.843 178.540 176.600 0.163 0.000 1.049 78 K CA 1.377 57.754 56.287 0.151 0.000 0.936 78 K CB -0.609 31.952 32.500 0.102 0.000 0.722 78 K HN 0.790 nan 8.250 nan 0.000 0.446 79 H N 0.424 119.544 119.070 0.084 0.000 2.460 79 H HA -0.138 4.419 4.556 0.003 0.000 0.297 79 H C 1.827 177.205 175.328 0.084 0.000 1.103 79 H CA 1.814 57.881 56.048 0.031 0.000 1.292 79 H CB -0.194 29.549 29.762 -0.032 0.000 1.376 79 H HN 0.382 nan 8.280 nan 0.000 0.531 80 H N 1.202 120.277 119.070 0.009 0.000 2.560 80 H HA -0.087 4.470 4.556 0.003 0.000 0.283 80 H C 2.069 177.357 175.328 -0.067 0.000 1.028 80 H CA 0.976 56.996 56.048 -0.047 0.000 1.221 80 H CB 0.077 29.854 29.762 0.025 0.000 1.363 80 H HN 0.620 nan 8.280 nan 0.000 0.594 81 R N 0.639 121.047 120.500 -0.152 0.000 2.193 81 R HA -0.081 4.261 4.340 0.003 0.000 0.229 81 R C 1.858 178.026 176.300 -0.220 0.000 1.110 81 R CA 1.647 57.644 56.100 -0.172 0.000 0.988 81 R CB -0.729 29.530 30.300 -0.067 0.000 0.871 81 R HN 0.242 nan 8.270 nan 0.000 0.458 82 T N -3.809 110.592 114.554 -0.256 0.000 3.088 82 T HA 0.236 4.588 4.350 0.003 0.000 0.259 82 T C 1.496 176.059 174.700 -0.228 0.000 1.122 82 T CA 0.521 62.488 62.100 -0.221 0.000 1.095 82 T CB 0.366 69.094 68.868 -0.235 0.000 0.930 82 T HN 0.516 nan 8.240 nan 0.000 0.508 83 G N 0.898 109.493 108.800 -0.341 0.000 2.176 83 G HA2 -0.189 3.772 3.960 0.003 0.000 0.232 83 G HA3 -0.189 3.772 3.960 0.003 0.000 0.232 83 G C -0.221 174.636 174.900 -0.072 0.000 0.986 83 G CA -0.101 44.840 45.100 -0.265 0.000 0.643 83 G HN 0.606 nan 8.290 nan 0.000 0.522 84 E N 1.340 121.480 120.200 -0.100 0.000 2.200 84 E HA 0.387 4.738 4.350 0.003 0.000 0.283 84 E C -0.446 176.269 176.600 0.191 0.000 1.015 84 E CA 0.010 56.423 56.400 0.021 0.000 0.819 84 E CB 1.124 30.761 29.700 -0.105 0.000 1.081 84 E HN 0.451 nan 8.360 nan 0.000 0.397 85 D N 1.956 122.538 120.400 0.305 0.000 2.892 85 D HA -0.026 4.616 4.640 0.003 0.000 0.291 85 D C 0.191 176.733 176.300 0.404 0.000 1.341 85 D CA -0.442 53.780 54.000 0.370 0.000 0.844 85 D CB -0.350 40.663 40.800 0.355 0.000 1.093 85 D HN 0.236 nan 8.370 nan 0.000 0.480 86 N N -0.515 118.434 118.700 0.416 0.000 2.273 86 N HA 0.121 4.862 4.740 0.003 0.000 0.231 86 N C 1.571 177.287 175.510 0.343 0.000 1.134 86 N CA -0.133 53.135 53.050 0.362 0.000 0.856 86 N CB 0.020 38.689 38.487 0.304 0.000 1.068 86 N HN 0.151 nan 8.380 nan 0.000 0.510 87 G N 2.045 111.031 108.800 0.311 0.000 2.505 87 G HA2 -0.380 3.582 3.960 0.003 0.000 0.220 87 G HA3 -0.380 3.582 3.960 0.003 0.000 0.220 87 G C 1.153 175.899 174.900 -0.256 0.000 1.145 87 G CA 1.333 46.389 45.100 -0.074 0.000 0.761 87 G HN 0.626 nan 8.290 nan 0.000 0.571 88 D N 1.351 121.684 120.400 -0.111 0.000 2.182 88 D HA -0.057 4.585 4.640 0.003 0.000 0.201 88 D C 2.468 178.728 176.300 -0.068 0.000 0.986 88 D CA 1.255 55.214 54.000 -0.070 0.000 0.847 88 D CB -0.425 40.476 40.800 0.168 0.000 0.942 88 D HN 0.355 nan 8.370 nan 0.000 0.467 89 A N 0.855 123.689 122.820 0.023 0.000 1.969 89 A HA -0.180 4.142 4.320 0.003 0.000 0.218 89 A C 2.172 179.724 177.584 -0.053 0.000 1.169 89 A CA 1.089 53.134 52.037 0.013 0.000 0.635 89 A CB -0.848 18.215 19.000 0.106 0.000 0.810 89 A HN 0.337 nan 8.150 nan 0.000 0.445 90 H N -0.258 118.765 119.070 -0.079 0.000 2.357 90 H HA -0.020 4.538 4.556 0.003 0.000 0.301 90 H C 2.079 177.325 175.328 -0.137 0.000 1.082 90 H CA 1.641 57.625 56.048 -0.106 0.000 1.342 90 H CB -0.186 29.446 29.762 -0.217 0.000 1.389 90 H HN 0.397 nan 8.280 nan 0.000 0.511 91 L N 0.644 121.814 121.223 -0.088 0.000 2.046 91 L HA -0.194 4.147 4.340 0.003 0.000 0.208 91 L C 2.519 179.276 176.870 -0.187 0.000 1.077 91 L CA 1.289 56.037 54.840 -0.154 0.000 0.747 91 L CB -0.299 41.626 42.059 -0.223 0.000 0.896 91 L HN 0.183 nan 8.230 nan 0.000 0.432 92 K N -0.200 120.023 120.400 -0.296 0.000 2.147 92 K HA -0.180 4.142 4.320 0.003 0.000 0.205 92 K C 1.931 178.331 176.600 -0.335 0.000 1.049 92 K CA 1.210 57.172 56.287 -0.541 0.000 0.936 92 K CB -0.247 31.560 32.500 -1.155 0.000 0.722 92 K HN 0.351 nan 8.250 nan 0.000 0.446 93 N N 1.293 119.952 118.700 -0.068 0.000 2.142 93 N HA -0.175 4.567 4.740 0.003 0.000 0.186 93 N C 1.882 177.441 175.510 0.081 0.000 1.023 93 N CA 0.930 54.074 53.050 0.156 0.000 0.852 93 N CB 0.030 38.599 38.487 0.137 0.000 0.998 93 N HN 0.051 nan 8.380 nan 0.000 0.424 94 L N 1.768 123.007 121.223 0.026 0.000 2.017 94 L HA -0.019 4.323 4.340 0.003 0.000 0.208 94 L C 2.475 179.375 176.870 0.049 0.000 1.073 94 L CA 1.094 55.959 54.840 0.042 0.000 0.745 94 L CB -1.047 41.014 42.059 0.004 0.000 0.894 94 L HN 0.222 nan 8.230 nan 0.000 0.432 95 L N -0.768 120.441 121.223 -0.023 0.000 1.990 95 L HA -0.293 4.049 4.340 0.003 0.000 0.213 95 L C 2.331 179.243 176.870 0.070 0.000 1.072 95 L CA 2.486 57.305 54.840 -0.035 0.000 0.755 95 L CB -0.708 41.245 42.059 -0.177 0.000 0.889 95 L HN 0.570 nan 8.230 nan 0.000 0.432 96 T N -5.058 109.550 114.554 0.089 0.000 3.067 96 T HA -0.050 4.302 4.350 0.003 0.000 0.257 96 T C 0.313 175.151 174.700 0.231 0.000 1.105 96 T CA 0.165 62.363 62.100 0.163 0.000 1.104 96 T CB -0.163 68.816 68.868 0.186 0.000 0.925 96 T HN 0.516 nan 8.240 nan 0.000 0.498 97 H N 0.210 119.328 119.070 0.080 0.000 4.532 97 H HA -0.131 4.427 4.556 0.003 0.000 0.283 97 H C 0.666 176.046 175.328 0.087 0.000 0.624 97 H CA 0.016 56.108 56.048 0.072 0.000 0.773 97 H CB -0.844 28.955 29.762 0.061 0.000 1.072 97 H HN 0.334 nan 8.280 nan 0.000 0.316 98 L N 2.335 123.370 121.223 -0.313 0.000 2.265 98 L HA 0.027 4.369 4.340 0.003 0.000 0.215 98 L C 0.980 177.781 176.870 -0.116 0.000 1.117 98 L CA 1.724 56.467 54.840 -0.162 0.000 0.782 98 L CB -0.193 41.777 42.059 -0.148 0.000 0.914 98 L HN 0.732 nan 8.230 nan 0.000 0.441 99 Q N 0.335 120.028 119.800 -0.179 0.000 2.693 99 Q HA 0.678 5.019 4.340 0.003 0.000 0.306 99 Q C -1.166 174.903 176.000 0.116 0.000 0.969 99 Q CA -0.709 55.090 55.803 -0.008 0.000 0.757 99 Q CB 2.400 31.121 28.738 -0.028 0.000 1.494 99 Q HN 0.053 nan 8.270 nan 0.000 0.459 100 V N -2.550 117.425 119.914 0.101 0.000 3.087 100 V HA 0.829 4.951 4.120 0.003 0.000 0.306 100 V C -1.266 174.875 176.094 0.078 0.000 1.187 100 V CA -0.760 61.605 62.300 0.108 0.000 0.999 100 V CB 1.886 33.766 31.823 0.096 0.000 1.049 100 V HN 0.649 nan 8.190 nan 0.000 0.431 101 V N 3.906 123.862 119.914 0.070 0.000 2.487 101 V HA 0.617 4.739 4.120 0.003 0.000 0.298 101 V C -0.342 175.776 176.094 0.040 0.000 1.028 101 V CA -0.365 61.966 62.300 0.050 0.000 0.860 101 V CB 1.482 33.334 31.823 0.048 0.000 0.991 101 V HN 0.846 nan 8.190 nan 0.000 0.427 102 L N 6.285 127.526 121.223 0.031 0.000 2.333 102 L HA 0.647 4.988 4.340 0.003 0.000 0.269 102 L C -2.501 174.377 176.870 0.014 0.000 1.010 102 L CA -1.992 52.861 54.840 0.022 0.000 0.818 102 L CB 3.083 45.154 42.059 0.020 0.000 1.306 102 L HN 0.423 nan 8.230 nan 0.000 0.430 103 P HA 0.326 nan 4.420 nan 0.000 0.277 103 P C -1.013 176.284 177.300 -0.004 0.000 1.240 103 P CA -0.145 62.956 63.100 0.002 0.000 0.798 103 P CB 0.893 32.592 31.700 -0.001 0.000 0.979 104 I N 1.652 122.218 120.570 -0.007 0.000 2.382 104 I HA 0.307 4.478 4.170 0.003 0.000 0.286 104 I C -0.233 175.875 176.117 -0.016 0.000 1.002 104 I CA -0.120 61.171 61.300 -0.015 0.000 1.135 104 I CB 1.573 39.563 38.000 -0.018 0.000 1.288 104 I HN 0.141 nan 8.210 nan 0.000 0.448 105 T N 4.781 119.324 114.554 -0.019 0.000 2.840 105 T HA 0.289 4.640 4.350 0.003 0.000 0.287 105 T C 0.064 174.751 174.700 -0.022 0.000 0.991 105 T CA -0.527 61.562 62.100 -0.018 0.000 0.964 105 T CB 0.864 69.722 68.868 -0.017 0.000 0.954 105 T HN 0.584 nan 8.240 nan 0.000 0.438 106 N N 1.972 120.659 118.700 -0.021 0.000 2.740 106 N HA -0.197 4.545 4.740 0.003 0.000 0.248 106 N C 1.062 176.556 175.510 -0.027 0.000 1.062 106 N CA 1.530 54.566 53.050 -0.023 0.000 0.704 106 N CB -1.326 37.148 38.487 -0.022 0.000 0.968 106 N HN 1.366 nan 8.380 nan 0.000 0.547 107 G N -1.320 107.461 108.800 -0.030 0.000 2.153 107 G HA2 -0.354 3.608 3.960 0.003 0.000 0.252 107 G HA3 -0.354 3.608 3.960 0.003 0.000 0.252 107 G C -0.074 174.802 174.900 -0.041 0.000 0.994 107 G CA 1.076 46.153 45.100 -0.038 0.000 0.698 107 G HN 0.596 nan 8.290 nan 0.000 0.521 108 K N -0.766 119.612 120.400 -0.035 0.000 2.469 108 K HA 0.579 4.900 4.320 0.003 0.000 0.254 108 K C 0.157 176.739 176.600 -0.031 0.000 0.939 108 K CA -1.106 55.160 56.287 -0.035 0.000 0.812 108 K CB 2.088 34.568 32.500 -0.034 0.000 1.301 108 K HN 0.049 nan 8.250 nan 0.000 0.433 109 L N 2.666 123.871 121.223 -0.030 0.000 2.654 109 L HA -0.028 4.314 4.340 0.003 0.000 0.271 109 L C -0.109 176.747 176.870 -0.023 0.000 1.169 109 L CA 0.347 55.173 54.840 -0.023 0.000 0.947 109 L CB 0.073 42.118 42.059 -0.022 0.000 1.232 109 L HN 0.617 nan 8.230 nan 0.000 0.486 110 D N 6.064 126.453 120.400 -0.018 0.000 2.383 110 D HA 0.207 4.848 4.640 0.003 0.000 0.245 110 D C -0.422 175.868 176.300 -0.017 0.000 1.263 110 D CA 0.147 54.135 54.000 -0.019 0.000 0.936 110 D CB 0.250 41.042 40.800 -0.014 0.000 1.053 110 D HN 0.322 nan 8.370 nan 0.000 0.507 111 L N 2.328 123.535 121.223 -0.026 0.000 2.334 111 L HA 0.504 4.846 4.340 0.003 0.000 0.276 111 L C 1.323 178.170 176.870 -0.039 0.000 1.014 111 L CA -1.137 53.688 54.840 -0.024 0.000 0.815 111 L CB 1.999 44.042 42.059 -0.027 0.000 1.268 111 L HN 0.261 nan 8.230 nan 0.000 0.428 112 G N 1.770 110.555 108.800 -0.025 0.000 2.667 112 G HA2 0.180 4.142 3.960 0.003 0.000 0.250 112 G HA3 0.180 4.142 3.960 0.003 0.000 0.250 112 G C -1.317 173.517 174.900 -0.111 0.000 1.212 112 G CA -0.719 44.355 45.100 -0.043 0.000 0.874 112 G HN 0.548 nan 8.290 nan 0.000 0.561 113 P HA -0.132 nan 4.420 nan 0.000 0.217 113 P C 0.533 177.418 177.300 -0.691 0.000 1.148 113 P CA 1.698 64.483 63.100 -0.526 0.000 0.834 113 P CB 0.100 31.413 31.700 -0.646 0.000 0.783 114 W N -1.077 120.236 121.300 0.020 0.000 2.714 114 W HA 0.269 4.930 4.660 0.001 0.000 0.353 114 W C 0.611 177.160 176.519 0.050 0.000 0.999 114 W CA -0.523 56.842 57.345 0.033 0.000 1.629 114 W CB -0.044 29.436 29.460 0.033 0.000 1.106 114 W HN -0.156 nan 8.180 nan 0.000 0.545 115 Q N 1.941 121.853 119.800 0.187 0.000 2.300 115 Q HA 0.141 4.483 4.340 0.003 0.000 0.280 115 Q C -0.228 175.840 176.000 0.113 0.000 1.033 115 Q CA 0.719 56.610 55.803 0.147 0.000 0.903 115 Q CB 1.016 29.804 28.738 0.084 0.000 1.195 115 Q HN -0.054 nan 8.270 nan 0.000 0.386 116 E N 2.554 122.830 120.200 0.127 0.000 2.292 116 E HA 0.366 4.717 4.350 0.003 0.000 0.272 116 E C -1.583 174.979 176.600 -0.063 0.000 0.881 116 E CA -0.537 55.850 56.400 -0.022 0.000 0.754 116 E CB 1.143 30.804 29.700 -0.064 0.000 1.201 116 E HN 0.479 nan 8.360 nan 0.000 0.425 117 I N 4.708 125.174 120.570 -0.173 0.000 2.342 117 I HA 0.350 4.522 4.170 0.003 0.000 0.291 117 I C -0.539 175.439 176.117 -0.231 0.000 1.010 117 I CA -0.405 60.848 61.300 -0.079 0.000 1.308 117 I CB 0.373 38.356 38.000 -0.028 0.000 1.400 117 I HN 0.422 nan 8.210 nan 0.000 0.488 118 F N 5.033 124.989 119.950 0.010 0.000 2.579 118 F HA 0.366 4.895 4.527 0.003 0.000 0.324 118 F C -0.414 175.367 175.800 -0.032 0.000 1.058 118 F CA -0.810 57.176 58.000 -0.024 0.000 0.944 118 F CB 1.462 40.405 39.000 -0.094 0.000 1.245 118 F HN 0.268 nan 8.300 nan 0.000 0.477 119 Y N 2.153 122.443 120.300 -0.017 0.000 2.385 119 Y HA 0.692 5.243 4.550 0.002 0.000 0.341 119 Y C -0.624 175.124 175.900 -0.254 0.000 0.965 119 Y CA -1.632 56.312 58.100 -0.260 0.000 1.180 119 Y CB 0.657 38.678 38.460 -0.732 0.000 1.139 119 Y HN 0.601 nan 8.280 nan 0.000 0.502 120 A N 5.620 127.991 122.820 -0.749 0.000 2.366 120 A HA 0.407 4.729 4.320 0.003 0.000 0.322 120 A C -0.426 176.298 177.584 -1.434 0.000 1.397 120 A CA -0.654 50.879 52.037 -0.840 0.000 0.984 120 A CB -0.204 18.418 19.000 -0.630 0.000 1.149 120 A HN 0.743 nan 8.150 nan 0.000 0.540 121 E N 1.983 121.545 120.200 -1.064 0.000 2.259 121 E HA 0.477 4.829 4.350 0.003 0.000 0.281 121 E C -0.656 175.708 176.600 -0.394 0.000 1.037 121 E CA -0.111 55.806 56.400 -0.805 0.000 0.854 121 E CB 0.208 29.674 29.700 -0.391 0.000 1.051 121 E HN 0.492 nan 8.360 nan 0.000 0.409 122 F N 1.813 121.746 119.950 -0.029 0.000 2.724 122 F HA 0.291 4.819 4.527 0.003 0.000 0.306 122 F C 0.397 176.211 175.800 0.024 0.000 1.100 122 F CA -0.377 57.661 58.000 0.062 0.000 1.255 122 F CB 0.600 39.623 39.000 0.038 0.000 1.072 122 F HN 0.429 nan 8.300 nan 0.000 0.589 123 D N -0.062 120.413 120.400 0.125 0.000 3.118 123 D HA 0.294 4.936 4.640 0.003 0.000 0.286 123 D C 0.505 176.826 176.300 0.035 0.000 1.255 123 D CA 0.060 54.109 54.000 0.081 0.000 0.748 123 D CB -0.156 40.697 40.800 0.087 0.000 1.332 123 D HN 0.127 nan 8.370 nan 0.000 0.575 124 G N 0.090 108.903 108.800 0.022 0.000 2.624 124 G HA2 0.292 4.254 3.960 0.003 0.000 0.217 124 G HA3 0.292 4.254 3.960 0.003 0.000 0.217 124 G C 0.033 174.949 174.900 0.027 0.000 1.506 124 G CA -0.137 44.978 45.100 0.024 0.000 1.072 124 G HN 0.392 nan 8.290 nan 0.000 0.568 125 Q N -1.800 118.020 119.800 0.034 0.000 2.506 125 Q HA -0.182 4.160 4.340 0.003 0.000 0.268 125 Q C 0.093 176.109 176.000 0.027 0.000 1.002 125 Q CA 1.249 57.069 55.803 0.029 0.000 1.052 125 Q CB -1.414 27.335 28.738 0.019 0.000 1.383 125 Q HN 0.822 nan 8.270 nan 0.000 0.537 126 R N -2.645 117.871 120.500 0.027 0.000 2.690 126 R HA 0.627 4.969 4.340 0.003 0.000 0.269 126 R C -3.382 172.920 176.300 0.004 0.000 1.037 126 R CA -2.176 53.933 56.100 0.015 0.000 0.877 126 R CB 0.914 31.221 30.300 0.011 0.000 1.255 126 R HN -0.291 nan 8.270 nan 0.000 0.467 127 P HA 0.143 nan 4.420 nan 0.000 0.265 127 P C -1.339 175.935 177.300 -0.044 0.000 1.222 127 P CA -0.015 63.081 63.100 -0.007 0.000 0.767 127 P CB 0.490 32.188 31.700 -0.004 0.000 0.801 128 K N 3.041 123.409 120.400 -0.053 0.000 2.477 128 K HA 0.567 4.889 4.320 0.003 0.000 0.255 128 K C -0.199 176.452 176.600 0.085 0.000 0.952 128 K CA -0.843 55.345 56.287 -0.165 0.000 0.826 128 K CB 2.891 35.099 32.500 -0.486 0.000 1.331 128 K HN 0.250 nan 8.250 nan 0.000 0.437 129 R N 0.618 121.318 120.500 0.333 0.000 2.832 129 R HA 0.645 4.987 4.340 0.003 0.000 0.271 129 R C -1.039 175.402 176.300 0.234 0.000 0.996 129 R CA -1.052 55.164 56.100 0.192 0.000 0.977 129 R CB 1.955 32.344 30.300 0.148 0.000 1.168 129 R HN 0.185 nan 8.270 nan 0.000 0.482 130 V N 2.114 122.123 119.914 0.158 0.000 2.540 130 V HA 0.331 4.453 4.120 0.003 0.000 0.302 130 V C -0.675 175.501 176.094 0.136 0.000 1.035 130 V CA -0.750 61.654 62.300 0.173 0.000 0.873 130 V CB 2.065 34.025 31.823 0.228 0.000 0.992 130 V HN 0.493 nan 8.190 nan 0.000 0.428 131 V N 7.002 126.976 119.914 0.098 0.000 2.547 131 V HA 0.635 4.756 4.120 0.003 0.000 0.299 131 V C -0.493 175.555 176.094 -0.077 0.000 1.040 131 V CA -0.329 61.941 62.300 -0.052 0.000 0.913 131 V CB 1.660 33.444 31.823 -0.064 0.000 0.992 131 V HN 0.743 nan 8.190 nan 0.000 0.449 132 I N 6.187 126.658 120.570 -0.165 0.000 2.382 132 I HA 0.528 4.699 4.170 0.003 0.000 0.286 132 I C -0.521 175.527 176.117 -0.114 0.000 1.002 132 I CA -0.587 60.665 61.300 -0.081 0.000 1.135 132 I CB 1.634 39.621 38.000 -0.022 0.000 1.288 132 I HN 0.504 nan 8.210 nan 0.000 0.448 133 K N 7.319 127.684 120.400 -0.057 0.000 2.463 133 K HA 0.669 4.991 4.320 0.003 0.000 0.255 133 K C -1.443 175.163 176.600 0.010 0.000 0.942 133 K CA -0.211 56.046 56.287 -0.049 0.000 0.814 133 K CB 1.195 33.660 32.500 -0.059 0.000 1.122 133 K HN 0.496 nan 8.250 nan 0.000 0.425 134 I N 6.143 126.743 120.570 0.050 0.000 2.530 134 I HA 0.546 4.718 4.170 0.003 0.000 0.297 134 I C -0.359 175.791 176.117 0.055 0.000 1.011 134 I CA -1.101 60.236 61.300 0.063 0.000 1.107 134 I CB 1.520 39.579 38.000 0.098 0.000 1.285 134 I HN 0.622 nan 8.210 nan 0.000 0.436 135 I N 1.962 122.552 120.570 0.034 0.000 2.802 135 I HA 1.041 5.212 4.170 0.003 0.000 0.298 135 I C -0.236 175.891 176.117 0.017 0.000 1.176 135 I CA -0.341 60.974 61.300 0.026 0.000 1.025 135 I CB 2.294 40.304 38.000 0.018 0.000 1.243 135 I HN 0.715 nan 8.210 nan 0.000 0.424 136 G N 3.225 112.034 108.800 0.014 0.000 2.350 136 G HA2 0.273 4.235 3.960 0.003 0.000 0.276 136 G HA3 0.273 4.235 3.960 0.003 0.000 0.276 136 G C -1.958 172.945 174.900 0.004 0.000 1.313 136 G CA -0.573 44.531 45.100 0.006 0.000 0.903 136 G HN 0.925 nan 8.290 nan 0.000 0.490 137 E N 0.000 120.199 120.200 -0.001 0.000 2.725 137 E HA 0.000 4.352 4.350 0.003 0.000 0.291 137 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 137 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440