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 1rmo_1_A DATA FIRST_RESID 4 DATA SEQUENCE GEELFTGVVP ILVELDGDVN GHKFSVSGEG EGDATYGKLT LKFICTTGKL DATA SEQUENCE PVPXPTLVTT LXXXVQCFSR YPDHMKQHDF FKSAMPEGYV QERTIFFKDD DATA SEQUENCE GNYKTRAEVK FEGDTLVNRI ELKGIDFKED GNILGHKLEY NYNSHNVYIM DATA SEQUENCE ADKQKNGIKV NFKIRHNIED GSVQLADHYQ QNTPIGDGPV LLPDNHYLST DATA SEQUENCE QSALSKDPNE KRDHMVLLEF VTAAGI 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 4 G C 0.000 174.994 174.900 0.157 0.000 0.946 4 G CA 0.000 45.139 45.100 0.065 0.000 0.502 5 E N 0.684 120.938 120.200 0.091 0.000 2.097 5 E HA -0.217 4.133 4.350 -0.002 0.000 0.196 5 E C 1.965 178.648 176.600 0.137 0.000 1.000 5 E CA 1.720 58.190 56.400 0.118 0.000 0.804 5 E CB -0.025 29.691 29.700 0.026 0.000 0.740 5 E HN 0.511 nan 8.360 nan 0.000 0.454 6 E N 0.064 120.292 120.200 0.047 0.000 2.209 6 E HA -0.163 4.186 4.350 -0.002 0.000 0.196 6 E C 1.879 178.449 176.600 -0.049 0.000 0.993 6 E CA 0.897 57.296 56.400 -0.002 0.000 0.819 6 E CB -0.034 29.643 29.700 -0.038 0.000 0.745 6 E HN 0.337 nan 8.360 nan 0.000 0.477 7 L N -0.667 120.492 121.223 -0.107 0.000 2.478 7 L HA -0.008 4.331 4.340 -0.002 0.000 0.223 7 L C 0.684 177.284 176.870 -0.450 0.000 1.140 7 L CA 0.281 54.896 54.840 -0.374 0.000 0.842 7 L CB 0.073 41.727 42.059 -0.676 0.000 0.953 7 L HN 0.134 nan 8.230 nan 0.000 0.452 8 F N -1.487 118.483 119.950 0.033 0.000 2.668 8 F HA 0.074 4.600 4.527 -0.001 0.000 0.301 8 F C 2.076 177.918 175.800 0.071 0.000 1.106 8 F CA 0.044 58.093 58.000 0.083 0.000 1.289 8 F CB -0.146 38.870 39.000 0.027 0.000 1.006 8 F HN -0.022 nan 8.300 nan 0.000 0.535 9 T N -2.954 111.682 114.554 0.137 0.000 3.067 9 T HA 0.290 4.639 4.350 -0.002 0.000 0.261 9 T C 1.187 175.937 174.700 0.082 0.000 1.110 9 T CA 0.650 62.804 62.100 0.091 0.000 1.113 9 T CB -0.071 68.823 68.868 0.044 0.000 0.917 9 T HN 0.188 nan 8.240 nan 0.000 0.499 10 G N 0.500 109.356 108.800 0.094 0.000 3.107 10 G HA2 0.574 4.533 3.960 -0.002 0.000 0.232 10 G HA3 0.574 4.533 3.960 -0.002 0.000 0.232 10 G C -1.170 173.814 174.900 0.141 0.000 1.339 10 G CA -0.759 44.398 45.100 0.094 0.000 1.033 10 G HN 0.206 nan 8.290 nan 0.000 0.567 11 V N 0.282 120.264 119.914 0.114 0.000 2.461 11 V HA 0.378 4.497 4.120 -0.002 0.000 0.275 11 V C -0.082 176.077 176.094 0.108 0.000 1.047 11 V CA -0.335 62.033 62.300 0.112 0.000 0.955 11 V CB 1.076 32.942 31.823 0.071 0.000 0.988 11 V HN 0.369 nan 8.190 nan 0.000 0.471 12 V N 8.101 128.105 119.914 0.150 0.000 2.459 12 V HA 0.425 4.544 4.120 -0.002 0.000 0.295 12 V C -2.096 174.029 176.094 0.052 0.000 1.029 12 V CA -1.800 60.604 62.300 0.172 0.000 0.874 12 V CB 2.113 34.174 31.823 0.397 0.000 0.985 12 V HN 0.748 nan 8.190 nan 0.000 0.438 13 P HA 0.425 nan 4.420 nan 0.000 0.275 13 P C -0.961 176.317 177.300 -0.036 0.000 1.228 13 P CA -0.116 62.970 63.100 -0.024 0.000 0.786 13 P CB 1.393 33.089 31.700 -0.006 0.000 0.927 14 I N 2.397 122.911 120.570 -0.094 0.000 2.569 14 I HA 0.411 4.580 4.170 -0.002 0.000 0.296 14 I C -0.038 176.034 176.117 -0.075 0.000 1.028 14 I CA -0.982 60.270 61.300 -0.081 0.000 1.082 14 I CB 1.994 39.911 38.000 -0.139 0.000 1.264 14 I HN 0.096 nan 8.210 nan 0.000 0.429 15 L N 6.111 127.309 121.223 -0.042 0.000 2.362 15 L HA 0.671 5.010 4.340 -0.002 0.000 0.275 15 L C -1.024 175.852 176.870 0.011 0.000 0.998 15 L CA -0.894 53.929 54.840 -0.029 0.000 0.820 15 L CB 2.226 44.274 42.059 -0.019 0.000 1.270 15 L HN 0.249 nan 8.230 nan 0.000 0.415 16 V N 2.349 122.290 119.914 0.045 0.000 2.604 16 V HA 0.527 4.646 4.120 -0.002 0.000 0.305 16 V C -0.650 175.512 176.094 0.114 0.000 1.043 16 V CA -0.651 61.721 62.300 0.121 0.000 0.888 16 V CB 2.224 34.224 31.823 0.295 0.000 0.995 16 V HN 0.618 nan 8.190 nan 0.000 0.429 17 E N 4.347 124.598 120.200 0.085 0.000 2.265 17 E HA 0.511 4.860 4.350 -0.002 0.000 0.262 17 E C -1.354 175.272 176.600 0.044 0.000 0.889 17 E CA -0.358 56.079 56.400 0.062 0.000 0.789 17 E CB 2.959 32.678 29.700 0.032 0.000 1.221 17 E HN 0.638 nan 8.360 nan 0.000 0.414 18 L N 2.405 123.650 121.223 0.038 0.000 2.365 18 L HA 0.557 4.896 4.340 -0.002 0.000 0.273 18 L C -1.275 175.540 176.870 -0.093 0.000 1.000 18 L CA -0.562 54.269 54.840 -0.015 0.000 0.819 18 L CB 1.595 43.660 42.059 0.010 0.000 1.284 18 L HN 0.231 nan 8.230 nan 0.000 0.418 19 D N 3.852 124.153 120.400 -0.164 0.000 2.502 19 D HA 0.634 5.273 4.640 -0.002 0.000 0.249 19 D C -0.480 175.573 176.300 -0.411 0.000 1.092 19 D CA -0.060 53.785 54.000 -0.257 0.000 0.839 19 D CB 2.299 43.005 40.800 -0.157 0.000 1.264 19 D HN 0.768 nan 8.370 nan 0.000 0.511 20 G N 0.542 108.853 108.800 -0.815 0.000 2.574 20 G HA2 0.501 4.460 3.960 -0.002 0.000 0.299 20 G HA3 0.501 4.460 3.960 -0.002 0.000 0.299 20 G C -1.522 172.923 174.900 -0.757 0.000 1.298 20 G CA -0.475 44.036 45.100 -0.981 0.000 0.952 20 G HN 0.274 nan 8.290 nan 0.000 0.477 21 D N 0.309 120.518 120.400 -0.319 0.000 2.616 21 D HA 0.375 5.014 4.640 -0.002 0.000 0.238 21 D C -1.306 175.046 176.300 0.088 0.000 1.354 21 D CA -0.239 53.730 54.000 -0.052 0.000 0.970 21 D CB 1.982 42.752 40.800 -0.049 0.000 1.369 21 D HN 0.162 nan 8.370 nan 0.000 0.585 22 V N 4.746 124.801 119.914 0.235 0.000 2.350 22 V HA 0.287 4.406 4.120 -0.002 0.000 0.285 22 V C 0.245 176.489 176.094 0.249 0.000 1.014 22 V CA -0.702 61.731 62.300 0.223 0.000 0.831 22 V CB 1.029 32.932 31.823 0.134 0.000 1.000 22 V HN 0.678 nan 8.190 nan 0.000 0.433 23 N N 4.344 123.185 118.700 0.234 0.000 2.721 23 N HA -0.215 4.524 4.740 -0.002 0.000 0.249 23 N C 1.143 176.658 175.510 0.009 0.000 1.072 23 N CA 1.822 54.977 53.050 0.174 0.000 0.710 23 N CB -1.041 37.600 38.487 0.257 0.000 0.993 23 N HN 1.377 nan 8.380 nan 0.000 0.547 24 G N -2.255 106.542 108.800 -0.006 0.000 2.241 24 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.244 24 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.244 24 G C -0.152 174.647 174.900 -0.168 0.000 0.998 24 G CA 0.342 45.374 45.100 -0.112 0.000 0.621 24 G HN 0.683 nan 8.290 nan 0.000 0.519 25 H N 1.584 120.708 119.070 0.090 0.000 2.782 25 H HA 0.545 5.100 4.556 -0.002 0.000 0.285 25 H C 0.426 175.869 175.328 0.192 0.000 1.093 25 H CA 0.033 56.150 56.048 0.115 0.000 1.410 25 H CB 0.750 30.572 29.762 0.100 0.000 1.439 25 H HN 0.216 nan 8.280 nan 0.000 0.469 26 K N 4.076 124.607 120.400 0.217 0.000 2.172 26 K HA 0.383 4.703 4.320 -0.002 0.000 0.276 26 K C -0.909 175.827 176.600 0.227 0.000 1.013 26 K CA -0.559 55.803 56.287 0.125 0.000 0.913 26 K CB 1.024 33.541 32.500 0.028 0.000 1.055 26 K HN 0.464 nan 8.250 nan 0.000 0.461 27 F N -2.120 117.834 119.950 0.006 0.000 2.686 27 F HA 0.586 5.112 4.527 -0.002 0.000 0.311 27 F C -1.006 174.791 175.800 -0.005 0.000 1.128 27 F CA -1.023 56.979 58.000 0.003 0.000 0.946 27 F CB 1.401 40.398 39.000 -0.004 0.000 1.336 27 F HN 0.208 nan 8.300 nan 0.000 0.457 28 S N 0.804 116.581 115.700 0.129 0.000 2.548 28 S HA 0.842 5.311 4.470 -0.002 0.000 0.286 28 S C -1.428 173.269 174.600 0.162 0.000 1.098 28 S CA -0.744 57.480 58.200 0.041 0.000 0.930 28 S CB 2.165 65.373 63.200 0.014 0.000 1.070 28 S HN 0.635 nan 8.310 nan 0.000 0.480 29 V N 1.990 121.988 119.914 0.139 0.000 2.709 29 V HA 0.773 4.892 4.120 -0.002 0.000 0.308 29 V C -0.393 175.799 176.094 0.162 0.000 1.062 29 V CA -0.586 61.823 62.300 0.183 0.000 0.901 29 V CB 2.098 34.047 31.823 0.211 0.000 1.003 29 V HN 0.851 nan 8.190 nan 0.000 0.425 30 S N 2.883 118.688 115.700 0.175 0.000 2.500 30 S HA 0.908 5.377 4.470 -0.002 0.000 0.301 30 S C -0.315 174.384 174.600 0.165 0.000 1.092 30 S CA 0.106 58.390 58.200 0.141 0.000 1.030 30 S CB 1.671 64.917 63.200 0.076 0.000 1.031 30 S HN 1.259 nan 8.310 nan 0.000 0.483 31 G N 2.186 111.050 108.800 0.106 0.000 2.619 31 G HA2 0.691 4.650 3.960 -0.002 0.000 0.296 31 G HA3 0.691 4.650 3.960 -0.002 0.000 0.296 31 G C -1.766 173.005 174.900 -0.216 0.000 1.334 31 G CA -0.725 44.263 45.100 -0.187 0.000 0.934 31 G HN 0.686 nan 8.290 nan 0.000 0.476 32 E N -0.782 119.226 120.200 -0.319 0.000 2.356 32 E HA 0.677 5.026 4.350 -0.002 0.000 0.275 32 E C -0.111 176.330 176.600 -0.265 0.000 0.904 32 E CA -0.757 55.512 56.400 -0.219 0.000 0.757 32 E CB 2.716 32.332 29.700 -0.141 0.000 1.232 32 E HN 0.952 nan 8.360 nan 0.000 0.442 33 G N 1.407 110.081 108.800 -0.209 0.000 2.393 33 G HA2 0.353 4.312 3.960 -0.002 0.000 0.264 33 G HA3 0.353 4.312 3.960 -0.002 0.000 0.264 33 G C -1.674 173.114 174.900 -0.187 0.000 1.221 33 G CA -0.718 44.258 45.100 -0.206 0.000 0.912 33 G HN 0.529 nan 8.290 nan 0.000 0.483 34 E N -1.210 118.860 120.200 -0.217 0.000 2.383 34 E HA 0.627 4.976 4.350 -0.002 0.000 0.275 34 E C -0.566 175.809 176.600 -0.375 0.000 0.918 34 E CA -1.103 55.157 56.400 -0.234 0.000 0.764 34 E CB 2.349 31.969 29.700 -0.133 0.000 1.252 34 E HN 1.043 nan 8.360 nan 0.000 0.449 35 G N 0.483 108.958 108.800 -0.541 0.000 2.542 35 G HA2 0.456 4.415 3.960 -0.002 0.000 0.311 35 G HA3 0.456 4.415 3.960 -0.002 0.000 0.311 35 G C -1.564 173.235 174.900 -0.168 0.000 1.298 35 G CA -0.471 44.146 45.100 -0.805 0.000 0.973 35 G HN 0.446 nan 8.290 nan 0.000 0.487 36 D N 1.374 121.814 120.400 0.067 0.000 2.375 36 D HA 0.444 5.083 4.640 -0.002 0.000 0.259 36 D C 1.104 177.584 176.300 0.299 0.000 1.235 36 D CA -0.202 53.943 54.000 0.241 0.000 0.924 36 D CB 1.343 42.285 40.800 0.237 0.000 1.143 36 D HN 0.364 nan 8.370 nan 0.000 0.529 37 A N 2.362 125.430 122.820 0.413 0.000 2.121 37 A HA -0.089 4.230 4.320 -0.002 0.000 0.218 37 A C 1.932 179.582 177.584 0.110 0.000 1.154 37 A CA 1.293 53.499 52.037 0.282 0.000 0.679 37 A CB -0.257 18.871 19.000 0.214 0.000 0.795 37 A HN 0.530 nan 8.150 nan 0.000 0.458 38 T N -1.230 113.323 114.554 -0.002 0.000 2.833 38 T HA -0.126 4.223 4.350 -0.002 0.000 0.269 38 T C 0.994 175.435 174.700 -0.431 0.000 1.054 38 T CA 1.662 63.599 62.100 -0.273 0.000 1.135 38 T CB -0.356 68.223 68.868 -0.483 0.000 0.869 38 T HN 0.674 nan 8.240 nan 0.000 0.466 39 Y N -0.242 120.150 120.300 0.153 0.000 2.481 39 Y HA 0.452 5.001 4.550 -0.002 0.000 0.247 39 Y C 1.714 177.748 175.900 0.223 0.000 1.151 39 Y CA -0.745 57.458 58.100 0.172 0.000 1.238 39 Y CB -0.038 38.539 38.460 0.194 0.000 1.179 39 Y HN 0.211 nan 8.280 nan 0.000 0.524 40 G N 1.377 110.332 108.800 0.258 0.000 2.249 40 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.273 40 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.273 40 G C 0.176 175.190 174.900 0.191 0.000 1.036 40 G CA 0.479 45.710 45.100 0.218 0.000 0.824 40 G HN 0.364 nan 8.290 nan 0.000 0.504 41 K N -0.278 120.211 120.400 0.148 0.000 2.159 41 K HA 0.767 5.086 4.320 -0.002 0.000 0.266 41 K C -0.154 176.328 176.600 -0.197 0.000 0.975 41 K CA -0.938 55.261 56.287 -0.146 0.000 0.865 41 K CB 0.695 33.180 32.500 -0.025 0.000 1.087 41 K HN 0.160 nan 8.250 nan 0.000 0.446 42 L N 3.028 124.053 121.223 -0.331 0.000 2.386 42 L HA 0.440 4.779 4.340 -0.002 0.000 0.271 42 L C -0.728 175.979 176.870 -0.272 0.000 0.993 42 L CA -0.834 53.834 54.840 -0.286 0.000 0.819 42 L CB 2.365 44.297 42.059 -0.212 0.000 1.294 42 L HN 0.804 nan 8.230 nan 0.000 0.414 43 T N 1.420 115.836 114.554 -0.231 0.000 2.881 43 T HA 0.749 5.098 4.350 -0.002 0.000 0.291 43 T C -0.823 173.763 174.700 -0.190 0.000 0.990 43 T CA -0.697 61.296 62.100 -0.179 0.000 0.976 43 T CB 1.395 70.177 68.868 -0.143 0.000 0.970 43 T HN 0.205 nan 8.240 nan 0.000 0.438 44 L N 1.886 122.997 121.223 -0.187 0.000 2.424 44 L HA 0.664 5.003 4.340 -0.002 0.000 0.258 44 L C -0.560 176.102 176.870 -0.346 0.000 0.995 44 L CA -0.855 53.782 54.840 -0.338 0.000 0.821 44 L CB 2.631 44.390 42.059 -0.501 0.000 1.383 44 L HN 0.821 nan 8.230 nan 0.000 0.410 45 K N 1.439 121.562 120.400 -0.462 0.000 2.426 45 K HA 0.646 4.965 4.320 -0.002 0.000 0.254 45 K C -1.762 174.566 176.600 -0.453 0.000 0.936 45 K CA -0.342 55.782 56.287 -0.270 0.000 0.801 45 K CB 1.484 33.916 32.500 -0.114 0.000 1.139 45 K HN 0.283 nan 8.250 nan 0.000 0.424 46 F N 4.225 124.222 119.950 0.078 0.000 2.492 46 F HA 0.562 5.088 4.527 -0.001 0.000 0.327 46 F C 0.096 175.964 175.800 0.114 0.000 1.079 46 F CA -0.836 57.210 58.000 0.077 0.000 0.967 46 F CB 1.481 40.523 39.000 0.070 0.000 1.169 46 F HN 0.226 nan 8.300 nan 0.000 0.472 47 I N 1.680 122.414 120.570 0.274 0.000 2.647 47 I HA 0.262 4.431 4.170 -0.002 0.000 0.295 47 I C -1.169 175.054 176.117 0.178 0.000 1.078 47 I CA -0.803 60.619 61.300 0.202 0.000 1.048 47 I CB 2.153 40.223 38.000 0.118 0.000 1.239 47 I HN 0.577 nan 8.210 nan 0.000 0.421 48 C N 4.461 123.850 119.300 0.147 0.000 2.281 48 C HA 0.264 4.723 4.460 -0.002 0.000 0.336 48 C C 1.742 176.797 174.990 0.107 0.000 1.217 48 C CA -0.139 58.958 59.018 0.133 0.000 1.730 48 C CB -0.606 27.190 27.740 0.094 0.000 2.338 48 C HN 0.962 nan 8.230 nan 0.000 0.521 49 T N 0.832 115.450 114.554 0.107 0.000 3.148 49 T HA -0.043 4.306 4.350 -0.002 0.000 0.253 49 T C 1.080 175.821 174.700 0.068 0.000 1.134 49 T CA 1.177 63.323 62.100 0.075 0.000 1.051 49 T CB -0.415 68.491 68.868 0.063 0.000 0.959 49 T HN 0.849 nan 8.240 nan 0.000 0.525 50 T N -2.362 112.245 114.554 0.087 0.000 3.092 50 T HA 0.638 4.987 4.350 -0.002 0.000 0.258 50 T C 1.185 175.926 174.700 0.068 0.000 1.031 50 T CA 0.028 62.176 62.100 0.080 0.000 0.925 50 T CB 0.278 69.211 68.868 0.108 0.000 1.036 50 T HN 0.839 nan 8.240 nan 0.000 0.544 51 G N 2.285 111.119 108.800 0.057 0.000 2.317 51 G HA2 0.029 3.988 3.960 -0.002 0.000 0.196 51 G HA3 0.029 3.988 3.960 -0.002 0.000 0.196 51 G C -1.422 173.492 174.900 0.022 0.000 1.255 51 G CA -0.580 44.541 45.100 0.035 0.000 1.243 51 G HN 0.615 nan 8.290 nan 0.000 0.535 52 K N 0.947 121.345 120.400 -0.004 0.000 2.249 52 K HA 0.633 4.952 4.320 -0.002 0.000 0.280 52 K C -0.186 176.376 176.600 -0.063 0.000 1.033 52 K CA -0.701 55.561 56.287 -0.042 0.000 0.946 52 K CB 2.176 34.631 32.500 -0.075 0.000 1.005 52 K HN 0.887 nan 8.250 nan 0.000 0.469 53 L N 4.628 125.794 121.223 -0.095 0.000 2.416 53 L HA 0.128 4.467 4.340 -0.002 0.000 0.272 53 L C -1.520 175.219 176.870 -0.219 0.000 1.161 53 L CA -1.126 53.592 54.840 -0.203 0.000 0.845 53 L CB 0.533 42.483 42.059 -0.183 0.000 1.119 53 L HN 0.597 nan 8.230 nan 0.000 0.464 54 P HA 0.021 nan 4.420 nan 0.000 0.245 54 P C -0.321 176.794 177.300 -0.309 0.000 1.206 54 P CA 0.440 63.366 63.100 -0.290 0.000 0.781 54 P CB 0.207 31.695 31.700 -0.355 0.000 0.994 55 V N -4.630 115.028 119.914 -0.428 0.000 3.074 55 V HA 0.692 4.811 4.120 -0.002 0.000 0.314 55 V C -3.006 172.899 176.094 -0.314 0.000 1.117 55 V CA -3.118 58.885 62.300 -0.496 0.000 1.014 55 V CB 1.261 32.804 31.823 -0.466 0.000 1.057 55 V HN -0.296 nan 8.190 nan 0.000 0.438 59 T N -1.235 113.356 114.554 0.063 0.000 3.072 59 T HA 0.064 4.413 4.350 -0.002 0.000 0.266 59 T C 1.449 176.392 174.700 0.404 0.000 1.127 59 T CA 0.800 63.006 62.100 0.177 0.000 1.107 59 T CB -0.287 68.556 68.868 -0.042 0.000 0.910 59 T HN 0.110 nan 8.240 nan 0.000 0.513 60 L N 0.291 121.644 121.223 0.218 0.000 2.554 60 L HA 0.221 4.560 4.340 -0.002 0.000 0.225 60 L C 2.531 179.440 176.870 0.064 0.000 1.104 60 L CA -0.103 54.826 54.840 0.148 0.000 0.866 60 L CB -0.180 41.879 42.059 0.000 0.000 1.047 60 L HN 0.120 nan 8.230 nan 0.000 0.468 61 V N 0.619 120.569 119.914 0.060 0.000 2.282 61 V HA -0.336 3.783 4.120 -0.002 0.000 0.249 61 V C 2.786 178.880 176.094 0.001 0.000 1.057 61 V CA 2.743 64.983 62.300 -0.099 0.000 1.032 61 V CB -0.978 30.668 31.823 -0.295 0.000 0.645 61 V HN 0.682 nan 8.190 nan 0.000 0.447 62 T N -3.450 111.224 114.554 0.199 0.000 2.915 62 T HA -0.178 4.171 4.350 -0.002 0.000 0.269 62 T C 1.703 176.540 174.700 0.228 0.000 1.071 62 T CA 1.872 64.117 62.100 0.241 0.000 1.132 62 T CB -0.522 68.605 68.868 0.432 0.000 0.878 62 T HN 0.467 nan 8.240 nan 0.000 0.479 63 T N 1.655 116.336 114.554 0.211 0.000 2.851 63 T HA 0.307 4.656 4.350 -0.002 0.000 0.262 63 T C 0.935 175.686 174.700 0.086 0.000 1.043 63 T CA 0.311 62.508 62.100 0.161 0.000 1.140 63 T CB -0.281 68.672 68.868 0.141 0.000 0.872 63 T HN 0.296 nan 8.240 nan 0.000 0.446 69 Q N 0.375 120.097 119.800 -0.129 0.000 2.541 69 Q HA -0.046 4.293 4.340 -0.002 0.000 0.215 69 Q C 2.000 177.615 176.000 -0.640 0.000 0.977 69 Q CA 1.569 57.054 55.803 -0.529 0.000 0.934 69 Q CB 0.002 28.109 28.738 -1.052 0.000 0.988 69 Q HN 1.115 nan 8.270 nan 0.000 0.521 70 C N -1.589 117.494 119.300 -0.361 0.000 2.491 70 C HA 0.052 4.511 4.460 -0.002 0.000 0.277 70 C C 1.466 175.993 174.990 -0.771 0.000 1.455 70 C CA -0.404 58.321 59.018 -0.488 0.000 1.758 70 C CB -1.324 26.120 27.740 -0.492 0.000 1.745 70 C HN 0.239 nan 8.230 nan 0.000 0.558 71 F N 2.031 121.872 119.950 -0.182 0.000 2.732 71 F HA 0.233 4.759 4.527 -0.001 0.000 0.303 71 F C 1.466 177.235 175.800 -0.052 0.000 1.110 71 F CA -0.078 57.875 58.000 -0.078 0.000 1.355 71 F CB -0.455 38.549 39.000 0.006 0.000 1.081 71 F HN 0.046 nan 8.300 nan 0.000 0.565 72 S N 0.686 116.397 115.700 0.019 0.000 2.576 72 S HA 0.184 4.653 4.470 -0.002 0.000 0.276 72 S C 0.426 175.098 174.600 0.119 0.000 1.339 72 S CA -0.603 57.630 58.200 0.055 0.000 1.039 72 S CB 0.746 63.968 63.200 0.037 0.000 0.902 72 S HN 0.267 nan 8.310 nan 0.000 0.516 73 R N 1.679 122.222 120.500 0.072 0.000 2.221 73 R HA 0.241 4.580 4.340 -0.002 0.000 0.327 73 R C -1.667 174.643 176.300 0.017 0.000 1.033 73 R CA -0.224 55.922 56.100 0.077 0.000 0.887 73 R CB 0.229 30.565 30.300 0.059 0.000 1.057 73 R HN 0.571 nan 8.270 nan 0.000 0.455 74 Y N 5.880 126.155 120.300 -0.042 0.000 2.328 74 Y HA 0.336 4.884 4.550 -0.002 0.000 0.337 74 Y C -1.786 174.059 175.900 -0.092 0.000 1.008 74 Y CA -2.374 55.682 58.100 -0.074 0.000 1.129 74 Y CB 1.567 39.983 38.460 -0.074 0.000 1.185 74 Y HN 0.619 nan 8.280 nan 0.000 0.476 75 P HA -0.048 nan 4.420 nan 0.000 0.268 75 P C 0.432 177.704 177.300 -0.046 0.000 1.208 75 P CA 0.234 63.301 63.100 -0.054 0.000 0.777 75 P CB 0.863 32.491 31.700 -0.120 0.000 0.875 76 D N 0.752 121.174 120.400 0.037 0.000 2.133 76 D HA -0.261 4.378 4.640 -0.002 0.000 0.195 76 D C 1.534 177.863 176.300 0.049 0.000 0.997 76 D CA 1.361 55.390 54.000 0.048 0.000 0.840 76 D CB -0.197 40.646 40.800 0.073 0.000 0.947 76 D HN 0.560 nan 8.370 nan 0.000 0.452 77 H N -0.718 118.376 119.070 0.039 0.000 2.546 77 H HA 0.021 4.576 4.556 -0.002 0.000 0.277 77 H C 1.258 176.636 175.328 0.083 0.000 1.004 77 H CA 0.631 56.706 56.048 0.045 0.000 1.231 77 H CB -0.302 29.478 29.762 0.030 0.000 1.382 77 H HN 0.326 nan 8.280 nan 0.000 0.580 78 M N 0.389 119.789 119.600 -0.334 0.000 2.346 78 M HA 0.140 4.619 4.480 -0.002 0.000 0.280 78 M C 1.482 177.833 176.300 0.085 0.000 1.075 78 M CA -0.108 55.138 55.300 -0.090 0.000 0.989 78 M CB 0.619 33.050 32.600 -0.282 0.000 1.447 78 M HN 0.019 nan 8.290 nan 0.000 0.511 79 K N 1.276 121.679 120.400 0.005 0.000 2.281 79 K HA -0.189 4.131 4.320 -0.002 0.000 0.203 79 K C 1.771 178.277 176.600 -0.158 0.000 1.046 79 K CA 1.207 57.462 56.287 -0.054 0.000 0.938 79 K CB -0.087 32.385 32.500 -0.046 0.000 0.737 79 K HN 0.577 nan 8.250 nan 0.000 0.458 80 Q N -0.173 119.509 119.800 -0.197 0.000 2.482 80 Q HA -0.087 4.252 4.340 -0.002 0.000 0.209 80 Q C 0.483 176.186 176.000 -0.494 0.000 0.961 80 Q CA 0.931 56.540 55.803 -0.323 0.000 0.945 80 Q CB 0.120 28.661 28.738 -0.329 0.000 1.012 80 Q HN 0.450 nan 8.270 nan 0.000 0.515 81 H N 0.249 119.227 119.070 -0.153 0.000 2.594 81 H HA 0.151 4.706 4.556 -0.002 0.000 0.279 81 H C -0.418 174.752 175.328 -0.264 0.000 1.042 81 H CA -0.125 55.827 56.048 -0.161 0.000 1.177 81 H CB 0.630 30.253 29.762 -0.232 0.000 1.524 81 H HN 0.251 nan 8.280 nan 0.000 0.537 82 D N 0.936 121.063 120.400 -0.455 0.000 2.522 82 D HA -0.055 4.585 4.640 -0.002 0.000 0.218 82 D C 1.104 177.198 176.300 -0.344 0.000 1.149 82 D CA -0.542 52.981 54.000 -0.795 0.000 0.981 82 D CB -0.523 39.622 40.800 -1.092 0.000 1.041 82 D HN 0.091 nan 8.370 nan 0.000 0.518 83 F N 2.807 122.522 119.950 -0.392 0.000 2.161 83 F HA -0.199 4.327 4.527 -0.002 0.000 0.300 83 F C 1.165 176.763 175.800 -0.337 0.000 1.089 83 F CA 1.463 59.230 58.000 -0.387 0.000 1.282 83 F CB -0.208 38.468 39.000 -0.540 0.000 1.010 83 F HN 0.192 nan 8.300 nan 0.000 0.485 84 F N 1.073 120.933 119.950 -0.150 0.000 2.095 84 F HA -0.174 4.352 4.527 -0.001 0.000 0.298 84 F C 2.383 178.067 175.800 -0.193 0.000 1.104 84 F CA 1.875 59.757 58.000 -0.198 0.000 1.232 84 F CB -0.989 37.972 39.000 -0.065 0.000 0.987 84 F HN -0.127 nan 8.300 nan 0.000 0.475 85 K N 0.049 120.388 120.400 -0.101 0.000 2.228 85 K HA -0.072 4.247 4.320 -0.002 0.000 0.202 85 K C 2.224 178.787 176.600 -0.061 0.000 1.051 85 K CA 1.258 57.456 56.287 -0.148 0.000 0.960 85 K CB -0.345 31.986 32.500 -0.281 0.000 0.743 85 K HN 0.310 nan 8.250 nan 0.000 0.458 86 S N 0.837 116.421 115.700 -0.193 0.000 2.447 86 S HA -0.057 4.412 4.470 -0.002 0.000 0.233 86 S C 2.027 176.515 174.600 -0.187 0.000 1.006 86 S CA 0.858 58.947 58.200 -0.186 0.000 0.957 86 S CB -0.054 63.010 63.200 -0.227 0.000 0.773 86 S HN 0.252 nan 8.310 nan 0.000 0.507 87 A N 0.930 123.595 122.820 -0.259 0.000 2.208 87 A HA 0.422 4.741 4.320 -0.002 0.000 0.209 87 A C 0.985 178.575 177.584 0.010 0.000 1.161 87 A CA 0.073 52.010 52.037 -0.167 0.000 0.782 87 A CB -0.293 18.570 19.000 -0.228 0.000 0.816 87 A HN 0.491 nan 8.150 nan 0.000 0.477 88 M N -0.073 119.576 119.600 0.082 0.000 2.359 88 M HA 0.245 4.724 4.480 -0.002 0.000 0.322 88 M C -1.650 174.696 176.300 0.076 0.000 1.166 88 M CA -2.261 53.144 55.300 0.175 0.000 1.067 88 M CB 0.241 33.081 32.600 0.400 0.000 1.523 88 M HN -0.043 nan 8.290 nan 0.000 0.467 89 P HA 0.030 nan 4.420 nan 0.000 0.245 89 P C 0.395 177.783 177.300 0.146 0.000 1.206 89 P CA 0.852 64.037 63.100 0.141 0.000 0.781 89 P CB 0.247 31.917 31.700 -0.050 0.000 0.994 90 E N 0.511 120.754 120.200 0.072 0.000 2.110 90 E HA 0.132 4.481 4.350 -0.002 0.000 0.193 90 E C 1.326 177.955 176.600 0.049 0.000 0.988 90 E CA 1.275 57.707 56.400 0.053 0.000 0.804 90 E CB -0.596 29.125 29.700 0.036 0.000 0.745 90 E HN 0.346 nan 8.360 nan 0.000 0.458 91 G N -0.619 108.209 108.800 0.047 0.000 2.566 91 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.599 91 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.599 91 G C -1.295 173.628 174.900 0.038 0.000 1.292 91 G CA -0.597 44.482 45.100 -0.035 0.000 0.922 91 G HN 0.264 nan 8.290 nan 0.000 0.514 92 Y N -3.010 117.349 120.300 0.098 0.000 2.588 92 Y HA 0.779 5.328 4.550 -0.001 0.000 0.343 92 Y C -0.172 175.820 175.900 0.153 0.000 1.065 92 Y CA -1.646 56.541 58.100 0.145 0.000 1.038 92 Y CB 1.032 39.633 38.460 0.236 0.000 1.297 92 Y HN 0.746 nan 8.280 nan 0.000 0.467 93 V N 2.536 122.688 119.914 0.396 0.000 2.509 93 V HA 0.396 4.515 4.120 -0.002 0.000 0.284 93 V C -0.517 175.803 176.094 0.377 0.000 1.047 93 V CA -0.496 61.976 62.300 0.288 0.000 0.952 93 V CB 1.303 33.238 31.823 0.187 0.000 0.988 93 V HN 0.839 nan 8.190 nan 0.000 0.469 94 Q N 3.498 123.494 119.800 0.326 0.000 2.309 94 Q HA 0.484 4.823 4.340 -0.002 0.000 0.270 94 Q C -0.995 175.127 176.000 0.203 0.000 1.023 94 Q CA -0.467 55.521 55.803 0.308 0.000 0.758 94 Q CB 1.583 30.558 28.738 0.395 0.000 1.247 94 Q HN 0.828 nan 8.270 nan 0.000 0.455 95 E N 3.158 123.455 120.200 0.163 0.000 2.227 95 E HA 0.616 4.965 4.350 -0.002 0.000 0.268 95 E C -0.930 175.743 176.600 0.121 0.000 0.907 95 E CA -0.925 55.549 56.400 0.123 0.000 0.786 95 E CB 2.160 31.917 29.700 0.095 0.000 1.191 95 E HN 0.431 nan 8.360 nan 0.000 0.411 96 R N 0.708 121.266 120.500 0.097 0.000 2.774 96 R HA 0.521 4.860 4.340 -0.002 0.000 0.272 96 R C -1.105 175.200 176.300 0.008 0.000 1.000 96 R CA -0.842 55.303 56.100 0.076 0.000 0.906 96 R CB 2.458 32.810 30.300 0.087 0.000 1.227 96 R HN 0.414 nan 8.270 nan 0.000 0.468 97 T N 2.076 116.604 114.554 -0.044 0.000 2.841 97 T HA 0.556 4.905 4.350 -0.002 0.000 0.283 97 T C -0.292 174.199 174.700 -0.349 0.000 1.000 97 T CA -0.488 61.465 62.100 -0.246 0.000 0.977 97 T CB 1.146 69.795 68.868 -0.366 0.000 0.979 97 T HN 0.308 nan 8.240 nan 0.000 0.446 98 I N 3.348 123.635 120.570 -0.472 0.000 2.410 98 I HA 0.398 4.567 4.170 -0.002 0.000 0.286 98 I C -1.098 174.660 176.117 -0.598 0.000 1.009 98 I CA -0.715 60.227 61.300 -0.597 0.000 1.111 98 I CB 1.222 38.833 38.000 -0.648 0.000 1.262 98 I HN 0.548 nan 8.210 nan 0.000 0.443 99 F N 6.019 125.773 119.950 -0.327 0.000 2.385 99 F HA 0.412 4.938 4.527 -0.001 0.000 0.360 99 F C -0.063 175.530 175.800 -0.344 0.000 1.122 99 F CA -0.464 57.401 58.000 -0.226 0.000 1.090 99 F CB 0.652 39.587 39.000 -0.108 0.000 1.150 99 F HN 0.215 nan 8.300 nan 0.000 0.472 100 F N 3.138 123.103 119.950 0.025 0.000 2.445 100 F HA 0.225 4.751 4.527 -0.002 0.000 0.359 100 F C 0.737 176.553 175.800 0.026 0.000 1.101 100 F CA -0.748 57.267 58.000 0.024 0.000 1.177 100 F CB 0.722 39.736 39.000 0.022 0.000 1.110 100 F HN 0.351 nan 8.300 nan 0.000 0.522 101 K N 3.693 124.181 120.400 0.146 0.000 2.484 101 K HA -0.076 4.243 4.320 -0.002 0.000 0.280 101 K C 0.154 176.806 176.600 0.086 0.000 1.013 101 K CA 0.278 56.616 56.287 0.086 0.000 1.029 101 K CB 0.207 32.743 32.500 0.059 0.000 0.902 101 K HN 0.715 nan 8.250 nan 0.000 0.481 102 D N 1.708 122.133 120.400 0.041 0.000 2.911 102 D HA -0.222 4.417 4.640 -0.002 0.000 0.227 102 D C -0.394 175.919 176.300 0.022 0.000 1.164 102 D CA 1.406 55.421 54.000 0.026 0.000 0.782 102 D CB -0.472 40.345 40.800 0.029 0.000 1.094 102 D HN 0.696 nan 8.370 nan 0.000 0.425 103 D N -2.139 118.269 120.400 0.012 0.000 3.236 103 D HA 0.530 5.169 4.640 -0.002 0.000 0.325 103 D C 0.647 176.796 176.300 -0.251 0.000 1.352 103 D CA 0.267 54.227 54.000 -0.065 0.000 0.979 103 D CB 0.480 41.300 40.800 0.034 0.000 1.410 103 D HN 0.007 nan 8.370 nan 0.000 0.588 104 G N -0.793 107.519 108.800 -0.813 0.000 2.508 104 G HA2 0.495 4.454 3.960 -0.002 0.000 0.278 104 G HA3 0.495 4.454 3.960 -0.002 0.000 0.278 104 G C -0.497 173.940 174.900 -0.772 0.000 1.389 104 G CA -0.238 44.076 45.100 -1.310 0.000 1.050 104 G HN 0.660 nan 8.290 nan 0.000 0.522 105 N N -2.858 115.556 118.700 -0.477 0.000 2.284 105 N HA 0.495 5.234 4.740 -0.002 0.000 0.289 105 N C -1.847 173.865 175.510 0.337 0.000 1.179 105 N CA -0.831 52.199 53.050 -0.033 0.000 0.774 105 N CB 1.621 39.958 38.487 -0.249 0.000 1.548 105 N HN 0.336 nan 8.380 nan 0.000 0.473 106 Y N -0.067 120.365 120.300 0.221 0.000 2.420 106 Y HA 0.602 5.151 4.550 -0.001 0.000 0.334 106 Y C -0.211 175.676 175.900 -0.020 0.000 1.094 106 Y CA -1.014 57.198 58.100 0.187 0.000 1.126 106 Y CB 1.711 40.312 38.460 0.235 0.000 1.217 106 Y HN 0.515 nan 8.280 nan 0.000 0.462 107 K N 1.124 121.615 120.400 0.153 0.000 2.376 107 K HA 0.636 4.955 4.320 -0.002 0.000 0.257 107 K C -0.813 175.818 176.600 0.051 0.000 0.939 107 K CA -0.551 55.761 56.287 0.042 0.000 0.809 107 K CB 1.558 34.068 32.500 0.016 0.000 1.121 107 K HN 0.728 nan 8.250 nan 0.000 0.425 108 T N -0.265 114.319 114.554 0.050 0.000 2.906 108 T HA 0.637 4.986 4.350 -0.002 0.000 0.295 108 T C -0.914 173.820 174.700 0.057 0.000 1.061 108 T CA -1.050 61.079 62.100 0.048 0.000 1.000 108 T CB 1.713 70.625 68.868 0.073 0.000 1.103 108 T HN 0.482 nan 8.240 nan 0.000 0.486 109 R N 0.917 121.447 120.500 0.049 0.000 2.538 109 R HA 0.731 5.070 4.340 -0.002 0.000 0.292 109 R C -1.713 174.626 176.300 0.065 0.000 1.008 109 R CA -0.641 55.496 56.100 0.063 0.000 0.896 109 R CB 1.637 31.965 30.300 0.046 0.000 1.187 109 R HN 1.058 nan 8.270 nan 0.000 0.440 110 A N 3.407 126.284 122.820 0.094 0.000 2.539 110 A HA 0.530 4.849 4.320 -0.002 0.000 0.296 110 A C -1.416 176.221 177.584 0.089 0.000 1.073 110 A CA -0.745 51.344 52.037 0.086 0.000 0.700 110 A CB 1.983 21.049 19.000 0.110 0.000 1.296 110 A HN 0.770 nan 8.150 nan 0.000 0.405 111 E N 0.389 120.616 120.200 0.045 0.000 2.176 111 E HA 0.506 4.855 4.350 -0.002 0.000 0.267 111 E C -1.085 175.482 176.600 -0.054 0.000 0.893 111 E CA -0.763 55.646 56.400 0.014 0.000 0.761 111 E CB 2.245 31.952 29.700 0.012 0.000 1.133 111 E HN 0.702 nan 8.360 nan 0.000 0.409 112 V N 1.072 120.870 119.914 -0.193 0.000 2.409 112 V HA 0.787 4.906 4.120 -0.002 0.000 0.291 112 V C -0.677 175.212 176.094 -0.342 0.000 1.020 112 V CA -0.609 61.509 62.300 -0.304 0.000 0.848 112 V CB 0.943 32.461 31.823 -0.508 0.000 0.990 112 V HN 0.770 nan 8.190 nan 0.000 0.430 113 K N 3.469 123.740 120.400 -0.215 0.000 2.658 113 K HA 0.627 4.946 4.320 -0.002 0.000 0.293 113 K C -1.704 174.818 176.600 -0.132 0.000 1.026 113 K CA -0.888 55.326 56.287 -0.122 0.000 0.871 113 K CB 1.339 33.816 32.500 -0.038 0.000 1.524 113 K HN 0.377 nan 8.250 nan 0.000 0.400 114 F N 1.241 121.169 119.950 -0.036 0.000 2.384 114 F HA 0.314 4.840 4.527 -0.002 0.000 0.338 114 F C 0.202 175.987 175.800 -0.025 0.000 1.103 114 F CA 0.076 58.057 58.000 -0.032 0.000 1.157 114 F CB 1.345 40.311 39.000 -0.058 0.000 1.167 114 F HN 0.351 nan 8.300 nan 0.000 0.529 115 E N 2.594 122.891 120.200 0.162 0.000 2.331 115 E HA 0.385 4.734 4.350 -0.002 0.000 0.243 115 E C 0.554 177.223 176.600 0.115 0.000 0.925 115 E CA 0.011 56.468 56.400 0.096 0.000 0.760 115 E CB 1.145 30.871 29.700 0.043 0.000 1.254 115 E HN 0.815 nan 8.360 nan 0.000 0.419 116 G N 4.544 113.406 108.800 0.102 0.000 2.531 116 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.274 116 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.274 116 G C 0.136 175.109 174.900 0.123 0.000 1.159 116 G CA 0.447 45.589 45.100 0.071 0.000 0.969 116 G HN 0.555 nan 8.290 nan 0.000 0.554 117 D N -0.006 120.462 120.400 0.113 0.000 2.463 117 D HA 0.438 5.077 4.640 -0.002 0.000 0.224 117 D C 0.568 177.035 176.300 0.278 0.000 1.174 117 D CA 0.511 54.612 54.000 0.169 0.000 0.829 117 D CB 0.444 41.275 40.800 0.050 0.000 0.993 117 D HN 0.461 nan 8.370 nan 0.000 0.497 118 T N 1.250 115.939 114.554 0.226 0.000 2.794 118 T HA 0.255 4.604 4.350 -0.002 0.000 0.280 118 T C -0.356 174.298 174.700 -0.078 0.000 0.987 118 T CA -0.827 61.324 62.100 0.085 0.000 0.993 118 T CB 1.625 70.514 68.868 0.034 0.000 0.939 118 T HN 0.108 nan 8.240 nan 0.000 0.449 119 L N 5.381 126.444 121.223 -0.266 0.000 2.281 119 L HA 0.525 4.864 4.340 -0.002 0.000 0.285 119 L C -0.838 175.917 176.870 -0.191 0.000 1.074 119 L CA -0.158 54.361 54.840 -0.535 0.000 0.817 119 L CB 0.553 42.392 42.059 -0.367 0.000 1.168 119 L HN 0.395 nan 8.230 nan 0.000 0.434 120 V N 5.318 125.126 119.914 -0.178 0.000 2.581 120 V HA 0.419 4.538 4.120 -0.002 0.000 0.303 120 V C -0.176 175.885 176.094 -0.055 0.000 1.041 120 V CA -0.853 61.402 62.300 -0.074 0.000 0.907 120 V CB 2.014 33.808 31.823 -0.049 0.000 0.994 120 V HN 0.818 nan 8.190 nan 0.000 0.442 121 N N 3.683 122.383 118.700 -0.001 0.000 2.483 121 N HA 0.407 5.146 4.740 -0.002 0.000 0.267 121 N C -0.805 174.725 175.510 0.034 0.000 0.998 121 N CA -0.516 52.547 53.050 0.022 0.000 0.918 121 N CB 1.179 39.710 38.487 0.074 0.000 1.215 121 N HN 0.596 nan 8.380 nan 0.000 0.500 122 R N 3.463 123.975 120.500 0.020 0.000 2.343 122 R HA 0.559 4.898 4.340 -0.002 0.000 0.320 122 R C -0.544 175.771 176.300 0.024 0.000 0.956 122 R CA -0.572 55.540 56.100 0.020 0.000 0.836 122 R CB 1.112 31.417 30.300 0.009 0.000 1.151 122 R HN 0.525 nan 8.270 nan 0.000 0.450 123 I N 1.321 121.903 120.570 0.020 0.000 2.569 123 I HA 0.332 4.501 4.170 -0.002 0.000 0.296 123 I C -0.249 175.854 176.117 -0.023 0.000 1.028 123 I CA -0.704 60.605 61.300 0.014 0.000 1.082 123 I CB 2.416 40.429 38.000 0.022 0.000 1.264 123 I HN 0.377 nan 8.210 nan 0.000 0.429 124 E N 5.338 125.523 120.200 -0.025 0.000 2.187 124 E HA 0.637 4.986 4.350 -0.002 0.000 0.268 124 E C -1.423 175.137 176.600 -0.066 0.000 0.896 124 E CA -0.745 55.620 56.400 -0.059 0.000 0.766 124 E CB 3.023 32.701 29.700 -0.036 0.000 1.142 124 E HN 0.400 nan 8.360 nan 0.000 0.408 125 L N 3.037 124.184 121.223 -0.128 0.000 2.385 125 L HA 0.586 4.925 4.340 -0.002 0.000 0.273 125 L C -1.466 175.325 176.870 -0.132 0.000 0.990 125 L CA -0.703 54.056 54.840 -0.135 0.000 0.821 125 L CB 1.307 43.239 42.059 -0.211 0.000 1.279 125 L HN 0.298 nan 8.230 nan 0.000 0.412 126 K N 3.115 123.485 120.400 -0.051 0.000 2.507 126 K HA 0.741 5.060 4.320 -0.002 0.000 0.252 126 K C -0.824 175.849 176.600 0.121 0.000 0.943 126 K CA -0.323 55.968 56.287 0.008 0.000 0.808 126 K CB 2.033 34.546 32.500 0.021 0.000 1.142 126 K HN 0.681 nan 8.250 nan 0.000 0.426 127 G N 4.656 113.579 108.800 0.205 0.000 2.461 127 G HA2 0.695 4.654 3.960 -0.002 0.000 0.323 127 G HA3 0.695 4.654 3.960 -0.002 0.000 0.323 127 G C -0.791 174.391 174.900 0.470 0.000 1.229 127 G CA -0.777 44.640 45.100 0.528 0.000 0.941 127 G HN 0.717 nan 8.290 nan 0.000 0.477 128 I N -1.414 119.409 120.570 0.422 0.000 3.095 128 I HA 0.650 4.819 4.170 -0.002 0.000 0.310 128 I C -0.605 175.535 176.117 0.038 0.000 1.196 128 I CA -0.988 60.449 61.300 0.228 0.000 0.985 128 I CB 2.655 40.722 38.000 0.113 0.000 1.250 128 I HN 0.454 nan 8.210 nan 0.000 0.446 129 D N 1.012 121.429 120.400 0.029 0.000 3.012 129 D HA -0.201 4.438 4.640 -0.002 0.000 0.222 129 D C -0.610 175.561 176.300 -0.215 0.000 1.167 129 D CA 1.180 55.130 54.000 -0.084 0.000 0.854 129 D CB -1.348 39.383 40.800 -0.116 0.000 1.107 129 D HN 0.452 nan 8.370 nan 0.000 0.421 130 F N 0.954 120.933 119.950 0.048 0.000 2.429 130 F HA 0.192 4.718 4.527 -0.001 0.000 0.348 130 F C 1.665 177.473 175.800 0.014 0.000 1.109 130 F CA -0.058 57.952 58.000 0.015 0.000 1.232 130 F CB 0.704 39.703 39.000 -0.002 0.000 1.157 130 F HN -0.417 nan 8.300 nan 0.000 0.564 131 K N 3.799 124.279 120.400 0.132 0.000 2.339 131 K HA 0.033 4.352 4.320 -0.002 0.000 0.286 131 K C 0.902 177.562 176.600 0.101 0.000 1.050 131 K CA -0.311 56.029 56.287 0.088 0.000 0.956 131 K CB 0.843 33.373 32.500 0.050 0.000 0.990 131 K HN 0.586 nan 8.250 nan 0.000 0.475 132 E N 2.793 123.045 120.200 0.086 0.000 2.265 132 E HA -0.215 4.134 4.350 -0.002 0.000 0.196 132 E C 0.454 177.082 176.600 0.047 0.000 0.996 132 E CA 1.310 57.755 56.400 0.075 0.000 0.832 132 E CB -0.111 29.634 29.700 0.076 0.000 0.756 132 E HN 0.652 nan 8.360 nan 0.000 0.491 133 D N 0.849 121.273 120.400 0.041 0.000 2.369 133 D HA 0.122 4.761 4.640 -0.002 0.000 0.211 133 D C 1.012 177.326 176.300 0.023 0.000 1.077 133 D CA 0.107 54.124 54.000 0.029 0.000 0.842 133 D CB 0.017 40.833 40.800 0.027 0.000 0.947 133 D HN 0.072 nan 8.370 nan 0.000 0.509 134 G N 0.943 109.760 108.800 0.028 0.000 2.570 134 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.276 134 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.276 134 G C 0.935 175.831 174.900 -0.007 0.000 1.346 134 G CA -0.413 44.701 45.100 0.024 0.000 1.034 134 G HN -0.058 nan 8.290 nan 0.000 0.512 135 N N -0.889 117.805 118.700 -0.010 0.000 2.331 135 N HA -0.071 4.668 4.740 -0.002 0.000 0.180 135 N C 2.058 177.488 175.510 -0.133 0.000 1.019 135 N CA 0.660 53.685 53.050 -0.041 0.000 0.881 135 N CB -0.016 38.466 38.487 -0.009 0.000 0.972 135 N HN 0.361 nan 8.380 nan 0.000 0.435 136 I N 0.716 121.176 120.570 -0.183 0.000 2.260 136 I HA -0.062 4.107 4.170 -0.002 0.000 0.237 136 I C 2.161 178.001 176.117 -0.462 0.000 1.075 136 I CA 0.577 61.649 61.300 -0.380 0.000 1.376 136 I CB -0.407 37.285 38.000 -0.515 0.000 1.107 136 I HN -0.045 nan 8.210 nan 0.000 0.420 137 L N 0.314 121.360 121.223 -0.295 0.000 2.275 137 L HA -0.061 4.278 4.340 -0.002 0.000 0.215 137 L C 2.061 178.829 176.870 -0.170 0.000 1.119 137 L CA 1.146 55.824 54.840 -0.270 0.000 0.790 137 L CB -0.892 41.115 42.059 -0.087 0.000 0.919 137 L HN 0.418 nan 8.230 nan 0.000 0.443 138 G N -2.771 105.963 108.800 -0.110 0.000 3.141 138 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.218 138 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.218 138 G C 0.299 175.237 174.900 0.064 0.000 1.170 138 G CA -0.310 44.792 45.100 0.004 0.000 0.769 138 G HN 0.531 nan 8.290 nan 0.000 0.546 139 H N -0.211 118.803 119.070 -0.093 0.000 2.592 139 H HA -0.120 4.435 4.556 -0.002 0.000 0.323 139 H C 0.642 175.939 175.328 -0.051 0.000 1.117 139 H CA 1.232 57.229 56.048 -0.085 0.000 1.120 139 H CB -1.011 28.697 29.762 -0.090 0.000 1.561 139 H HN 0.483 nan 8.280 nan 0.000 0.409 140 K N 0.640 121.045 120.400 0.009 0.000 2.399 140 K HA 0.279 4.598 4.320 -0.002 0.000 0.204 140 K C 0.733 177.347 176.600 0.022 0.000 1.023 140 K CA -0.041 56.259 56.287 0.022 0.000 1.127 140 K CB 1.051 33.558 32.500 0.012 0.000 0.856 140 K HN 0.175 nan 8.250 nan 0.000 0.514 141 L N 1.821 123.051 121.223 0.010 0.000 2.334 141 L HA 0.237 4.576 4.340 -0.002 0.000 0.277 141 L C 0.420 177.336 176.870 0.077 0.000 1.075 141 L CA -0.561 54.295 54.840 0.028 0.000 0.804 141 L CB 1.048 43.089 42.059 -0.032 0.000 1.174 141 L HN 0.090 nan 8.230 nan 0.000 0.438 142 E N 0.884 121.140 120.200 0.093 0.000 2.390 142 E HA -0.024 4.325 4.350 -0.002 0.000 0.261 142 E C -1.064 175.644 176.600 0.181 0.000 1.076 142 E CA -0.196 56.279 56.400 0.124 0.000 0.905 142 E CB 0.772 30.533 29.700 0.100 0.000 0.984 142 E HN 0.342 nan 8.360 nan 0.000 0.427 143 Y N 4.149 124.484 120.300 0.059 0.000 2.724 143 Y HA 0.115 4.664 4.550 -0.002 0.000 0.332 143 Y C -0.887 175.072 175.900 0.098 0.000 1.276 143 Y CA -0.308 57.835 58.100 0.071 0.000 1.597 143 Y CB -0.809 37.672 38.460 0.037 0.000 1.584 143 Y HN 0.480 nan 8.280 nan 0.000 0.478 144 N N 0.896 119.592 118.700 -0.006 0.000 3.277 144 N HA 0.423 5.162 4.740 -0.002 0.000 0.278 144 N C -2.310 173.285 175.510 0.140 0.000 1.544 144 N CA -1.022 52.036 53.050 0.014 0.000 0.869 144 N CB 1.414 39.937 38.487 0.059 0.000 1.584 144 N HN 0.122 nan 8.380 nan 0.000 0.564 145 Y N -0.954 119.340 120.300 -0.011 0.000 2.521 145 Y HA 0.475 5.024 4.550 -0.001 0.000 0.332 145 Y C -1.396 174.516 175.900 0.021 0.000 1.121 145 Y CA -0.751 57.374 58.100 0.043 0.000 1.037 145 Y CB 1.808 40.284 38.460 0.028 0.000 1.330 145 Y HN 0.594 nan 8.280 nan 0.000 0.452 146 N N 1.094 119.714 118.700 -0.133 0.000 2.478 146 N HA 0.423 5.162 4.740 -0.002 0.000 0.275 146 N C -1.081 174.254 175.510 -0.291 0.000 1.221 146 N CA -0.519 52.404 53.050 -0.212 0.000 0.979 146 N CB 1.678 39.952 38.487 -0.355 0.000 1.202 146 N HN 0.473 nan 8.380 nan 0.000 0.564 147 S N -0.251 115.235 115.700 -0.357 0.000 2.586 147 S HA 0.399 4.868 4.470 -0.002 0.000 0.274 147 S C -0.690 173.561 174.600 -0.581 0.000 1.281 147 S CA -0.366 57.677 58.200 -0.262 0.000 1.035 147 S CB 0.380 63.505 63.200 -0.124 0.000 0.962 147 S HN 0.460 nan 8.310 nan 0.000 0.512 148 H N 0.286 119.336 119.070 -0.033 0.000 2.985 148 H HA 0.433 4.988 4.556 -0.002 0.000 0.360 148 H C -0.826 174.415 175.328 -0.145 0.000 1.221 148 H CA -0.767 55.234 56.048 -0.079 0.000 1.121 148 H CB 1.234 30.946 29.762 -0.084 0.000 1.854 148 H HN 0.549 nan 8.280 nan 0.000 0.551 149 N N 0.139 118.799 118.700 -0.067 0.000 2.362 149 N HA 0.493 5.232 4.740 -0.002 0.000 0.298 149 N C -1.458 173.756 175.510 -0.494 0.000 1.048 149 N CA -0.611 52.250 53.050 -0.315 0.000 0.858 149 N CB 2.176 40.349 38.487 -0.523 0.000 1.218 149 N HN 0.059 nan 8.380 nan 0.000 0.488 150 V N 3.324 122.908 119.914 -0.551 0.000 2.350 150 V HA 0.275 4.394 4.120 -0.002 0.000 0.285 150 V C -1.047 174.792 176.094 -0.425 0.000 1.014 150 V CA -0.643 61.344 62.300 -0.522 0.000 0.831 150 V CB 0.136 31.577 31.823 -0.636 0.000 1.000 150 V HN 0.580 nan 8.190 nan 0.000 0.433 151 Y N 5.195 125.528 120.300 0.055 0.000 2.327 151 Y HA 0.601 5.150 4.550 -0.001 0.000 0.336 151 Y C 0.338 176.236 175.900 -0.005 0.000 1.035 151 Y CA -0.499 57.622 58.100 0.035 0.000 1.165 151 Y CB 1.005 39.480 38.460 0.025 0.000 1.181 151 Y HN 0.442 nan 8.280 nan 0.000 0.494 152 I N 4.936 125.504 120.570 -0.003 0.000 2.530 152 I HA 0.529 4.698 4.170 -0.002 0.000 0.297 152 I C -0.504 175.583 176.117 -0.049 0.000 1.011 152 I CA -0.723 60.523 61.300 -0.090 0.000 1.107 152 I CB 1.568 39.383 38.000 -0.309 0.000 1.285 152 I HN 0.478 nan 8.210 nan 0.000 0.436 153 M N 4.196 123.780 119.600 -0.027 0.000 2.501 153 M HA 0.630 5.109 4.480 -0.002 0.000 0.293 153 M C -0.610 175.667 176.300 -0.040 0.000 1.192 153 M CA -0.710 54.590 55.300 0.001 0.000 0.886 153 M CB 2.281 34.890 32.600 0.015 0.000 1.710 153 M HN 0.592 nan 8.290 nan 0.000 0.457 154 A N 0.740 123.551 122.820 -0.015 0.000 2.351 154 A HA 0.414 4.733 4.320 -0.002 0.000 0.257 154 A C -0.633 176.918 177.584 -0.054 0.000 1.087 154 A CA -0.109 51.895 52.037 -0.055 0.000 0.798 154 A CB 0.241 19.239 19.000 -0.004 0.000 1.033 154 A HN 0.797 nan 8.150 nan 0.000 0.488 155 D N 1.037 121.387 120.400 -0.084 0.000 2.460 155 D HA 0.234 4.873 4.640 -0.002 0.000 0.268 155 D C 0.760 177.038 176.300 -0.037 0.000 1.153 155 D CA -0.250 53.718 54.000 -0.053 0.000 0.929 155 D CB 0.405 41.164 40.800 -0.069 0.000 1.015 155 D HN 0.528 nan 8.370 nan 0.000 0.502 156 K N 1.051 121.442 120.400 -0.015 0.000 2.152 156 K HA -0.185 4.134 4.320 -0.002 0.000 0.206 156 K C 1.710 178.312 176.600 0.004 0.000 1.048 156 K CA 0.792 57.079 56.287 -0.001 0.000 0.933 156 K CB 0.271 32.776 32.500 0.007 0.000 0.721 156 K HN 0.453 nan 8.250 nan 0.000 0.447 157 Q N 1.488 121.289 119.800 0.002 0.000 2.084 157 Q HA -0.172 4.167 4.340 -0.002 0.000 0.202 157 Q C 0.891 176.897 176.000 0.010 0.000 0.978 157 Q CA 1.614 57.421 55.803 0.007 0.000 0.844 157 Q CB 0.185 28.927 28.738 0.006 0.000 0.898 157 Q HN 0.211 nan 8.270 nan 0.000 0.426 158 K N 0.005 120.408 120.400 0.005 0.000 2.372 158 K HA 0.074 4.393 4.320 -0.002 0.000 0.200 158 K C 0.087 176.702 176.600 0.025 0.000 1.022 158 K CA 0.235 56.530 56.287 0.014 0.000 1.125 158 K CB 0.324 32.829 32.500 0.008 0.000 0.855 158 K HN 0.168 nan 8.250 nan 0.000 0.524 159 N N 0.659 119.372 118.700 0.022 0.000 2.735 159 N HA -0.163 4.576 4.740 -0.002 0.000 0.248 159 N C -0.525 175.025 175.510 0.066 0.000 1.083 159 N CA 1.031 54.112 53.050 0.051 0.000 0.703 159 N CB -0.974 37.555 38.487 0.070 0.000 1.005 159 N HN 0.489 nan 8.380 nan 0.000 0.550 160 G N -1.061 107.704 108.800 -0.059 0.000 3.058 160 G HA2 0.773 4.732 3.960 -0.002 0.000 0.282 160 G HA3 0.773 4.732 3.960 -0.002 0.000 0.282 160 G C -0.586 174.033 174.900 -0.469 0.000 1.248 160 G CA -0.295 44.640 45.100 -0.275 0.000 0.822 160 G HN 0.550 nan 8.290 nan 0.000 0.579 161 I N -2.886 117.310 120.570 -0.624 0.000 2.934 161 I HA 0.738 4.907 4.170 -0.002 0.000 0.306 161 I C -1.118 174.846 176.117 -0.256 0.000 1.110 161 I CA -1.200 59.818 61.300 -0.471 0.000 1.019 161 I CB 2.661 40.249 38.000 -0.687 0.000 1.227 161 I HN 0.135 nan 8.210 nan 0.000 0.434 162 K N 2.717 123.036 120.400 -0.134 0.000 2.259 162 K HA 0.803 5.122 4.320 -0.002 0.000 0.252 162 K C -1.491 175.110 176.600 0.002 0.000 0.936 162 K CA -0.884 55.382 56.287 -0.034 0.000 0.810 162 K CB 3.047 35.548 32.500 0.003 0.000 1.143 162 K HN 0.503 nan 8.250 nan 0.000 0.427 163 V N 2.911 122.865 119.914 0.066 0.000 2.841 163 V HA 0.408 4.527 4.120 -0.002 0.000 0.310 163 V C -0.872 175.315 176.094 0.154 0.000 1.090 163 V CA -1.018 61.364 62.300 0.136 0.000 0.930 163 V CB 2.163 34.111 31.823 0.208 0.000 1.014 163 V HN 0.977 nan 8.190 nan 0.000 0.425 164 N N 3.206 122.025 118.700 0.198 0.000 2.331 164 N HA 0.738 5.477 4.740 -0.002 0.000 0.280 164 N C -1.384 174.289 175.510 0.272 0.000 1.155 164 N CA -0.419 52.642 53.050 0.018 0.000 0.822 164 N CB 3.261 41.648 38.487 -0.167 0.000 1.619 164 N HN 0.617 nan 8.380 nan 0.000 0.476 165 F N -1.975 117.920 119.950 -0.091 0.000 2.807 165 F HA 0.572 5.098 4.527 -0.002 0.000 0.316 165 F C -1.734 174.001 175.800 -0.109 0.000 1.162 165 F CA -1.024 56.947 58.000 -0.047 0.000 0.910 165 F CB 1.167 40.103 39.000 -0.106 0.000 1.314 165 F HN 0.321 nan 8.300 nan 0.000 0.454 166 K N 2.238 122.677 120.400 0.066 0.000 2.345 166 K HA 0.635 4.954 4.320 -0.002 0.000 0.255 166 K C -1.408 175.148 176.600 -0.074 0.000 0.934 166 K CA -0.844 55.414 56.287 -0.048 0.000 0.801 166 K CB 2.411 34.908 32.500 -0.004 0.000 1.137 166 K HN 0.441 nan 8.250 nan 0.000 0.424 167 I N 2.849 123.273 120.570 -0.243 0.000 2.392 167 I HA 0.313 4.482 4.170 -0.002 0.000 0.295 167 I C 0.032 175.960 176.117 -0.316 0.000 0.985 167 I CA -0.766 60.192 61.300 -0.571 0.000 1.221 167 I CB 1.485 39.118 38.000 -0.612 0.000 1.366 167 I HN 0.472 nan 8.210 nan 0.000 0.467 168 R N 4.966 125.390 120.500 -0.127 0.000 2.288 168 R HA 0.367 4.706 4.340 -0.002 0.000 0.326 168 R C -0.680 175.515 176.300 -0.175 0.000 0.959 168 R CA -0.561 55.497 56.100 -0.070 0.000 0.834 168 R CB 0.952 31.269 30.300 0.029 0.000 1.157 168 R HN 0.458 nan 8.270 nan 0.000 0.470 169 H N 1.980 121.055 119.070 0.009 0.000 2.489 169 H HA 0.173 4.728 4.556 -0.002 0.000 0.322 169 H C -0.261 175.073 175.328 0.010 0.000 1.091 169 H CA -0.510 55.531 56.048 -0.011 0.000 1.291 169 H CB 1.190 30.991 29.762 0.064 0.000 1.436 169 H HN 0.527 nan 8.280 nan 0.000 0.480 170 N N 3.041 121.810 118.700 0.116 0.000 2.520 170 N HA 0.176 4.915 4.740 -0.002 0.000 0.273 170 N C -0.013 175.548 175.510 0.086 0.000 1.155 170 N CA -0.220 52.877 53.050 0.077 0.000 0.967 170 N CB 1.245 39.763 38.487 0.053 0.000 1.092 170 N HN 0.363 nan 8.380 nan 0.000 0.457 171 I N 1.184 121.795 120.570 0.069 0.000 2.566 171 I HA 0.035 4.204 4.170 -0.002 0.000 0.303 171 I C 1.744 177.890 176.117 0.048 0.000 0.983 171 I CA -0.506 60.828 61.300 0.057 0.000 1.235 171 I CB 1.484 39.516 38.000 0.052 0.000 1.386 171 I HN 0.679 nan 8.210 nan 0.000 0.494 172 E N 2.179 122.406 120.200 0.044 0.000 2.401 172 E HA -0.229 4.120 4.350 -0.002 0.000 0.199 172 E C 0.454 177.074 176.600 0.032 0.000 1.023 172 E CA 1.076 57.500 56.400 0.040 0.000 0.859 172 E CB -0.254 29.469 29.700 0.038 0.000 0.780 172 E HN 0.750 nan 8.360 nan 0.000 0.523 173 D N -0.129 120.288 120.400 0.030 0.000 2.328 173 D HA 0.081 4.720 4.640 -0.002 0.000 0.226 173 D C 1.338 177.653 176.300 0.024 0.000 1.066 173 D CA 0.553 54.567 54.000 0.024 0.000 0.861 173 D CB 0.457 41.270 40.800 0.022 0.000 0.912 173 D HN 0.329 nan 8.370 nan 0.000 0.521 174 G N -0.771 108.046 108.800 0.028 0.000 2.195 174 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.224 174 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.224 174 G C 0.466 175.382 174.900 0.026 0.000 0.990 174 G CA 0.291 45.407 45.100 0.025 0.000 0.639 174 G HN 0.589 nan 8.290 nan 0.000 0.514 175 S N -1.350 114.368 115.700 0.030 0.000 2.598 175 S HA 0.750 5.219 4.470 -0.002 0.000 0.267 175 S C 0.276 174.901 174.600 0.041 0.000 1.189 175 S CA 0.335 58.554 58.200 0.032 0.000 1.010 175 S CB 1.359 64.578 63.200 0.032 0.000 1.084 175 S HN 0.905 nan 8.310 nan 0.000 0.541 176 V N 1.873 121.814 119.914 0.046 0.000 2.656 176 V HA 0.486 4.605 4.120 -0.002 0.000 0.307 176 V C -0.923 175.221 176.094 0.083 0.000 1.051 176 V CA -0.646 61.690 62.300 0.060 0.000 0.893 176 V CB 1.779 33.627 31.823 0.041 0.000 0.999 176 V HN 0.834 nan 8.190 nan 0.000 0.426 177 Q N 4.093 123.972 119.800 0.132 0.000 2.347 177 Q HA 0.469 4.808 4.340 -0.002 0.000 0.262 177 Q C -1.411 174.707 176.000 0.196 0.000 0.980 177 Q CA -0.237 55.673 55.803 0.179 0.000 0.867 177 Q CB 1.372 30.250 28.738 0.233 0.000 1.242 177 Q HN 0.603 nan 8.270 nan 0.000 0.453 178 L N 2.904 124.205 121.223 0.131 0.000 2.350 178 L HA 0.757 5.096 4.340 -0.002 0.000 0.275 178 L C -0.698 176.196 176.870 0.039 0.000 1.099 178 L CA -0.157 54.720 54.840 0.062 0.000 0.808 178 L CB 1.086 43.164 42.059 0.031 0.000 1.149 178 L HN 0.900 nan 8.230 nan 0.000 0.442 179 A N 4.229 127.003 122.820 -0.077 0.000 2.466 179 A HA 0.349 4.668 4.320 -0.002 0.000 0.291 179 A C -0.591 176.895 177.584 -0.164 0.000 1.234 179 A CA -0.709 51.130 52.037 -0.329 0.000 0.752 179 A CB 0.390 19.142 19.000 -0.415 0.000 1.153 179 A HN 0.681 nan 8.150 nan 0.000 0.458 180 D N 1.829 122.153 120.400 -0.126 0.000 2.317 180 D HA 0.266 4.905 4.640 -0.002 0.000 0.252 180 D C -0.730 175.496 176.300 -0.123 0.000 1.174 180 D CA 0.623 54.593 54.000 -0.050 0.000 0.866 180 D CB 0.700 41.580 40.800 0.134 0.000 1.127 180 D HN 0.569 nan 8.370 nan 0.000 0.467 181 H N 1.737 120.460 119.070 -0.577 0.000 2.476 181 H HA 0.284 4.839 4.556 -0.002 0.000 0.328 181 H C -0.793 174.107 175.328 -0.714 0.000 1.073 181 H CA -0.233 55.420 56.048 -0.658 0.000 1.229 181 H CB 0.587 29.521 29.762 -1.380 0.000 1.432 181 H HN 0.305 nan 8.280 nan 0.000 0.477 182 Y N 1.551 121.803 120.300 -0.080 0.000 2.364 182 Y HA 0.362 4.911 4.550 -0.002 0.000 0.340 182 Y C 0.106 176.017 175.900 0.018 0.000 0.975 182 Y CA -0.583 57.520 58.100 0.006 0.000 1.089 182 Y CB 1.743 40.248 38.460 0.074 0.000 1.192 182 Y HN 0.530 nan 8.280 nan 0.000 0.454 183 Q N 2.612 122.496 119.800 0.140 0.000 2.379 183 Q HA 0.457 4.796 4.340 -0.002 0.000 0.278 183 Q C -1.796 174.273 176.000 0.115 0.000 1.068 183 Q CA -0.945 54.947 55.803 0.147 0.000 0.816 183 Q CB 2.174 31.037 28.738 0.209 0.000 1.387 183 Q HN 0.595 nan 8.270 nan 0.000 0.413 184 Q N 2.109 121.968 119.800 0.099 0.000 2.331 184 Q HA 0.485 4.824 4.340 -0.002 0.000 0.272 184 Q C -1.650 174.377 176.000 0.046 0.000 1.062 184 Q CA -0.665 55.164 55.803 0.044 0.000 0.806 184 Q CB 2.320 31.088 28.738 0.049 0.000 1.312 184 Q HN 0.664 nan 8.270 nan 0.000 0.431 185 N N 0.517 119.185 118.700 -0.053 0.000 2.258 185 N HA 0.603 5.342 4.740 -0.002 0.000 0.299 185 N C -1.365 174.138 175.510 -0.012 0.000 1.047 185 N CA -0.357 52.688 53.050 -0.007 0.000 0.814 185 N CB 2.077 40.469 38.487 -0.159 0.000 1.413 185 N HN 0.493 nan 8.380 nan 0.000 0.478 186 T N -1.674 112.994 114.554 0.191 0.000 2.912 186 T HA 0.613 4.962 4.350 -0.002 0.000 0.299 186 T C -3.078 171.828 174.700 0.344 0.000 1.052 186 T CA -2.020 60.214 62.100 0.223 0.000 0.996 186 T CB 2.270 71.217 68.868 0.132 0.000 1.070 186 T HN 0.140 nan 8.240 nan 0.000 0.465 187 P HA 0.339 nan 4.420 nan 0.000 0.272 187 P C 0.497 177.898 177.300 0.168 0.000 1.223 187 P CA -0.537 62.711 63.100 0.247 0.000 0.784 187 P CB 1.148 32.943 31.700 0.159 0.000 0.923 188 I N 0.470 121.122 120.570 0.136 0.000 2.400 188 I HA 0.019 4.188 4.170 -0.002 0.000 0.248 188 I C 1.738 177.895 176.117 0.067 0.000 1.109 188 I CA 0.789 62.145 61.300 0.092 0.000 1.425 188 I CB -0.633 37.409 38.000 0.071 0.000 1.094 188 I HN 0.436 nan 8.210 nan 0.000 0.425 189 G N 1.026 109.860 108.800 0.057 0.000 2.653 189 G HA2 0.033 3.992 3.960 -0.002 0.000 0.265 189 G HA3 0.033 3.992 3.960 -0.002 0.000 0.265 189 G C -0.135 174.789 174.900 0.041 0.000 1.237 189 G CA 0.050 45.174 45.100 0.040 0.000 0.946 189 G HN 0.412 nan 8.290 nan 0.000 0.522 190 D N -1.614 118.803 120.400 0.029 0.000 2.395 190 D HA 0.241 4.880 4.640 -0.002 0.000 0.213 190 D C 1.195 177.507 176.300 0.021 0.000 1.110 190 D CA 0.020 54.037 54.000 0.028 0.000 0.835 190 D CB 0.156 40.969 40.800 0.023 0.000 0.965 190 D HN 0.528 nan 8.370 nan 0.000 0.505 191 G N 1.122 109.931 108.800 0.016 0.000 2.634 191 G HA2 0.441 4.400 3.960 -0.002 0.000 0.255 191 G HA3 0.441 4.400 3.960 -0.002 0.000 0.255 191 G C -2.061 172.842 174.900 0.004 0.000 1.205 191 G CA -1.021 44.083 45.100 0.005 0.000 0.884 191 G HN 0.046 nan 8.290 nan 0.000 0.549 192 P HA 0.398 nan 4.420 nan 0.000 0.277 192 P C -0.281 177.004 177.300 -0.024 0.000 1.240 192 P CA -0.291 62.806 63.100 -0.006 0.000 0.798 192 P CB 1.516 33.210 31.700 -0.011 0.000 0.979 193 V N -0.915 118.992 119.914 -0.011 0.000 3.141 193 V HA 0.531 4.650 4.120 -0.002 0.000 0.312 193 V C -0.679 175.410 176.094 -0.008 0.000 1.157 193 V CA -1.260 61.010 62.300 -0.049 0.000 1.041 193 V CB 1.639 33.428 31.823 -0.056 0.000 1.071 193 V HN 0.130 nan 8.190 nan 0.000 0.441 194 L N 2.322 123.525 121.223 -0.033 0.000 2.290 194 L HA 0.533 4.872 4.340 -0.002 0.000 0.284 194 L C -0.131 176.788 176.870 0.080 0.000 1.078 194 L CA -0.102 54.727 54.840 -0.019 0.000 0.815 194 L CB 0.715 42.715 42.059 -0.098 0.000 1.162 194 L HN 0.554 nan 8.230 nan 0.000 0.435 195 L N 6.404 127.659 121.223 0.053 0.000 2.272 195 L HA 0.494 4.833 4.340 -0.002 0.000 0.289 195 L C -1.898 175.018 176.870 0.077 0.000 1.032 195 L CA -1.620 53.261 54.840 0.067 0.000 0.810 195 L CB 1.486 43.571 42.059 0.043 0.000 1.205 195 L HN 0.473 nan 8.230 nan 0.000 0.422 196 P HA 0.260 nan 4.420 nan 0.000 0.279 196 P C -1.063 176.416 177.300 0.298 0.000 1.252 196 P CA -0.599 62.684 63.100 0.306 0.000 0.811 196 P CB 1.403 33.343 31.700 0.401 0.000 1.035 197 D N 0.301 120.938 120.400 0.395 0.000 2.377 197 D HA 0.157 4.796 4.640 -0.002 0.000 0.245 197 D C 0.099 176.516 176.300 0.195 0.000 1.196 197 D CA 0.129 54.230 54.000 0.167 0.000 0.962 197 D CB 0.040 40.837 40.800 -0.004 0.000 1.127 197 D HN 0.226 nan 8.370 nan 0.000 0.471 198 N N 1.511 120.294 118.700 0.137 0.000 2.447 198 N HA 0.124 4.863 4.740 -0.002 0.000 0.263 198 N C -0.130 175.510 175.510 0.217 0.000 1.226 198 N CA 0.333 53.475 53.050 0.152 0.000 0.906 198 N CB 0.188 38.741 38.487 0.109 0.000 1.060 198 N HN 0.417 nan 8.380 nan 0.000 0.468 199 H N -0.493 118.631 119.070 0.091 0.000 2.984 199 H HA 0.460 5.015 4.556 -0.002 0.000 0.277 199 H C -1.194 174.233 175.328 0.166 0.000 1.502 199 H CA -0.840 55.246 56.048 0.063 0.000 1.195 199 H CB 0.737 30.442 29.762 -0.096 0.000 1.866 199 H HN 0.507 nan 8.280 nan 0.000 0.594 200 Y N -0.745 119.515 120.300 -0.066 0.000 2.644 200 Y HA 0.704 5.253 4.550 -0.002 0.000 0.338 200 Y C -1.763 174.018 175.900 -0.199 0.000 1.119 200 Y CA -1.444 56.498 58.100 -0.264 0.000 1.060 200 Y CB 1.518 39.727 38.460 -0.417 0.000 1.294 200 Y HN 0.506 nan 8.280 nan 0.000 0.472 201 L N 2.275 123.431 121.223 -0.111 0.000 2.329 201 L HA 0.574 4.913 4.340 -0.002 0.000 0.279 201 L C -0.251 176.588 176.870 -0.050 0.000 1.014 201 L CA -1.006 53.743 54.840 -0.152 0.000 0.814 201 L CB 2.096 44.058 42.059 -0.161 0.000 1.257 201 L HN 0.806 nan 8.230 nan 0.000 0.424 202 S N 1.533 117.214 115.700 -0.032 0.000 2.429 202 S HA 0.603 5.072 4.470 -0.002 0.000 0.302 202 S C -0.246 174.349 174.600 -0.008 0.000 1.115 202 S CA -0.483 57.733 58.200 0.028 0.000 1.095 202 S CB 0.737 63.976 63.200 0.064 0.000 0.987 202 S HN 0.692 nan 8.310 nan 0.000 0.474 203 T N 2.303 116.852 114.554 -0.007 0.000 2.887 203 T HA 0.731 5.080 4.350 -0.002 0.000 0.288 203 T C -1.107 173.630 174.700 0.061 0.000 1.021 203 T CA -0.876 61.236 62.100 0.019 0.000 1.000 203 T CB 1.540 70.403 68.868 -0.008 0.000 1.034 203 T HN 0.746 nan 8.240 nan 0.000 0.467 204 Q N 0.872 120.731 119.800 0.098 0.000 2.315 204 Q HA 0.711 5.050 4.340 -0.002 0.000 0.273 204 Q C -1.653 174.422 176.000 0.124 0.000 1.053 204 Q CA -1.006 54.869 55.803 0.121 0.000 0.817 204 Q CB 2.143 30.959 28.738 0.130 0.000 1.326 204 Q HN 0.577 nan 8.270 nan 0.000 0.423 205 S N 0.649 116.419 115.700 0.117 0.000 2.541 205 S HA 0.885 5.354 4.470 -0.002 0.000 0.280 205 S C -1.415 173.217 174.600 0.054 0.000 1.112 205 S CA -0.671 57.543 58.200 0.024 0.000 0.925 205 S CB 1.915 65.027 63.200 -0.147 0.000 1.067 205 S HN 0.797 nan 8.310 nan 0.000 0.479 206 A N 2.897 125.726 122.820 0.014 0.000 2.343 206 A HA 0.802 5.121 4.320 -0.002 0.000 0.308 206 A C -1.033 176.535 177.584 -0.026 0.000 1.092 206 A CA -0.615 51.437 52.037 0.024 0.000 0.751 206 A CB 0.527 19.562 19.000 0.058 0.000 1.203 206 A HN 0.751 nan 8.150 nan 0.000 0.452 207 L N 2.326 123.501 121.223 -0.080 0.000 2.325 207 L HA 0.765 5.104 4.340 -0.002 0.000 0.278 207 L C 0.525 177.405 176.870 0.016 0.000 1.023 207 L CA -0.422 54.322 54.840 -0.160 0.000 0.811 207 L CB 1.939 43.626 42.059 -0.620 0.000 1.249 207 L HN 0.915 nan 8.230 nan 0.000 0.431 208 S N 1.229 117.036 115.700 0.179 0.000 2.776 208 S HA 0.711 5.180 4.470 -0.002 0.000 0.292 208 S C -1.218 173.560 174.600 0.297 0.000 1.187 208 S CA -1.106 57.256 58.200 0.271 0.000 0.834 208 S CB 2.561 65.852 63.200 0.151 0.000 1.199 208 S HN 0.390 nan 8.310 nan 0.000 0.514 209 K N 0.533 121.054 120.400 0.201 0.000 2.395 209 K HA 0.512 4.831 4.320 -0.002 0.000 0.247 209 K C -1.795 174.973 176.600 0.281 0.000 0.973 209 K CA -0.535 55.875 56.287 0.205 0.000 0.828 209 K CB 1.821 34.353 32.500 0.055 0.000 1.272 209 K HN 0.790 nan 8.250 nan 0.000 0.439 210 D N 2.735 123.418 120.400 0.473 0.000 2.317 210 D HA 0.174 4.813 4.640 -0.002 0.000 0.234 210 D C -1.441 174.906 176.300 0.078 0.000 1.112 210 D CA -2.127 51.952 54.000 0.131 0.000 0.840 210 D CB 1.292 42.051 40.800 -0.068 0.000 1.078 210 D HN 0.074 nan 8.370 nan 0.000 0.486 211 P HA -0.107 nan 4.420 nan 0.000 0.219 211 P C 0.188 177.487 177.300 -0.002 0.000 1.146 211 P CA 0.825 63.944 63.100 0.031 0.000 0.808 211 P CB 0.429 32.143 31.700 0.023 0.000 0.779 212 N N -0.745 117.936 118.700 -0.032 0.000 2.336 212 N HA 0.016 4.755 4.740 -0.002 0.000 0.189 212 N C 0.322 175.780 175.510 -0.087 0.000 1.113 212 N CA 0.169 53.190 53.050 -0.049 0.000 0.858 212 N CB -0.173 38.288 38.487 -0.044 0.000 0.970 212 N HN 0.196 nan 8.380 nan 0.000 0.471 213 E N 0.774 120.882 120.200 -0.153 0.000 2.227 213 E HA 0.196 4.545 4.350 -0.002 0.000 0.282 213 E C 0.203 176.723 176.600 -0.134 0.000 1.015 213 E CA -0.063 56.189 56.400 -0.247 0.000 0.823 213 E CB 0.766 30.071 29.700 -0.658 0.000 1.081 213 E HN 0.005 nan 8.360 nan 0.000 0.396 214 K N 3.141 123.494 120.400 -0.077 0.000 2.352 214 K HA 0.208 4.527 4.320 -0.002 0.000 0.194 214 K C 0.297 176.907 176.600 0.016 0.000 1.038 214 K CA -0.043 56.234 56.287 -0.016 0.000 1.023 214 K CB 0.459 32.948 32.500 -0.018 0.000 0.840 214 K HN 0.319 nan 8.250 nan 0.000 0.519 215 R N 1.644 122.150 120.500 0.009 0.000 2.615 215 R HA 0.044 4.383 4.340 -0.002 0.000 0.270 215 R C -0.138 176.260 176.300 0.163 0.000 1.081 215 R CA -0.444 55.689 56.100 0.055 0.000 1.154 215 R CB 0.355 30.675 30.300 0.034 0.000 1.063 215 R HN -0.045 nan 8.270 nan 0.000 0.519 216 D N 2.072 122.544 120.400 0.119 0.000 2.371 216 D HA 0.013 4.652 4.640 -0.002 0.000 0.256 216 D C -0.494 175.910 176.300 0.174 0.000 1.193 216 D CA 0.550 54.609 54.000 0.098 0.000 0.881 216 D CB 0.319 41.134 40.800 0.024 0.000 1.143 216 D HN 0.530 nan 8.370 nan 0.000 0.473 217 H N 1.530 120.619 119.070 0.032 0.000 2.960 217 H HA 0.568 5.124 4.556 -0.001 0.000 0.323 217 H C -1.541 173.873 175.328 0.143 0.000 1.326 217 H CA -1.152 54.952 56.048 0.093 0.000 1.124 217 H CB 1.115 30.920 29.762 0.073 0.000 1.853 217 H HN 0.414 nan 8.280 nan 0.000 0.536 218 M N 1.964 121.659 119.600 0.158 0.000 2.322 218 M HA 0.465 4.944 4.480 -0.002 0.000 0.286 218 M C -2.112 174.381 176.300 0.323 0.000 1.111 218 M CA -0.720 54.708 55.300 0.213 0.000 0.941 218 M CB 2.190 34.957 32.600 0.278 0.000 1.671 218 M HN 0.384 nan 8.290 nan 0.000 0.470 219 V N 4.796 124.869 119.914 0.265 0.000 2.483 219 V HA 0.691 4.810 4.120 -0.002 0.000 0.295 219 V C -0.982 175.197 176.094 0.143 0.000 1.035 219 V CA -0.720 61.692 62.300 0.187 0.000 0.896 219 V CB 1.700 33.618 31.823 0.159 0.000 0.986 219 V HN 0.785 nan 8.190 nan 0.000 0.447 220 L N 5.528 126.809 121.223 0.096 0.000 2.431 220 L HA 0.779 5.118 4.340 -0.002 0.000 0.266 220 L C -1.383 175.472 176.870 -0.024 0.000 0.978 220 L CA -0.447 54.425 54.840 0.054 0.000 0.822 220 L CB 1.842 43.996 42.059 0.158 0.000 1.310 220 L HN 0.616 nan 8.230 nan 0.000 0.409 221 L N 4.028 125.215 121.223 -0.061 0.000 2.356 221 L HA 0.729 5.068 4.340 -0.002 0.000 0.277 221 L C -1.081 175.676 176.870 -0.188 0.000 0.996 221 L CA 0.167 54.923 54.840 -0.140 0.000 0.822 221 L CB 1.638 43.652 42.059 -0.075 0.000 1.256 221 L HN 0.833 nan 8.230 nan 0.000 0.413 222 E N 3.660 123.651 120.200 -0.349 0.000 2.331 222 E HA 0.534 4.883 4.350 -0.002 0.000 0.275 222 E C -1.954 174.348 176.600 -0.497 0.000 0.895 222 E CA -0.612 55.625 56.400 -0.272 0.000 0.753 222 E CB 1.542 31.145 29.700 -0.162 0.000 1.216 222 E HN 0.518 nan 8.360 nan 0.000 0.434 223 F N 2.243 122.195 119.950 0.004 0.000 2.507 223 F HA 0.520 5.046 4.527 -0.002 0.000 0.325 223 F C -0.681 175.119 175.800 -0.000 0.000 1.116 223 F CA -0.672 57.337 58.000 0.016 0.000 0.930 223 F CB 2.081 41.093 39.000 0.019 0.000 1.146 223 F HN 0.141 nan 8.300 nan 0.000 0.447 224 V N 1.824 121.832 119.914 0.157 0.000 2.623 224 V HA 0.690 4.809 4.120 -0.002 0.000 0.304 224 V C -0.523 175.587 176.094 0.028 0.000 1.054 224 V CA -0.722 61.610 62.300 0.053 0.000 0.882 224 V CB 2.113 33.928 31.823 -0.012 0.000 1.002 224 V HN 0.819 nan 8.190 nan 0.000 0.424 225 T N 1.944 116.480 114.554 -0.028 0.000 2.900 225 T HA 0.860 5.209 4.350 -0.002 0.000 0.295 225 T C -0.276 174.284 174.700 -0.233 0.000 1.044 225 T CA -0.145 61.896 62.100 -0.099 0.000 0.995 225 T CB 1.968 70.806 68.868 -0.049 0.000 1.072 225 T HN 1.185 nan 8.240 nan 0.000 0.473 226 A N 1.930 124.500 122.820 -0.416 0.000 2.322 226 A HA 0.934 5.253 4.320 -0.002 0.000 0.269 226 A C 0.457 177.760 177.584 -0.469 0.000 1.094 226 A CA -0.134 51.555 52.037 -0.580 0.000 0.807 226 A CB 0.086 18.315 19.000 -1.284 0.000 1.047 226 A HN 1.839 nan 8.150 nan 0.000 0.487 227 A N -0.525 121.944 122.820 -0.585 0.000 2.557 227 A HA 0.807 5.126 4.320 -0.002 0.000 0.292 227 A C 0.505 177.669 177.584 -0.701 0.000 1.139 227 A CA -0.001 51.684 52.037 -0.588 0.000 0.665 227 A CB 0.312 18.936 19.000 -0.626 0.000 1.285 227 A HN 2.608 nan 8.150 nan 0.000 0.433 228 G N -1.396 107.198 108.800 -0.343 0.000 2.211 228 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.201 228 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.201 228 G C 0.037 174.953 174.900 0.027 0.000 0.997 228 G CA 0.277 45.343 45.100 -0.057 0.000 0.652 228 G HN 1.052 nan 8.290 nan 0.000 0.500 229 I N 0.000 120.568 120.570 -0.003 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.325 61.300 0.042 0.000 1.566 229 I CB 0.000 37.947 38.000 -0.088 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494