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 1nd0_1_H DATA FIRST_RESID 1 DATA SEQUENCE RVQLQQSGPG LVKPSQSLSL TcTVTGYSIT SDFANWIRQF PGNKLEWMGY DATA SEQUENCE INYSGFTSHN PSLKSRISIT RDTSKNQFFL QVTTEDTATY YcAGLLWYDA DATA SEQUENCE GSWGQGTLVT VSAAKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEPRGP T 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.351 176.300 0.085 0.000 0.893 1 R CA 0.000 56.156 56.100 0.094 0.000 0.921 1 R CB 0.000 30.340 30.300 0.066 0.000 0.687 2 V N 1.760 121.707 119.914 0.055 0.000 2.546 2 V HA 0.379 4.499 4.120 0.001 0.000 0.284 2 V C -0.907 175.162 176.094 -0.042 0.000 1.050 2 V CA 0.328 62.613 62.300 -0.025 0.000 0.981 2 V CB 1.369 33.046 31.823 -0.242 0.000 0.990 2 V HN 0.543 nan 8.190 nan 0.000 0.474 3 Q N 5.507 125.287 119.800 -0.034 0.000 2.305 3 Q HA 0.544 4.885 4.340 0.001 0.000 0.271 3 Q C -1.792 174.191 176.000 -0.029 0.000 1.046 3 Q CA -0.739 55.054 55.803 -0.018 0.000 0.798 3 Q CB 2.497 31.238 28.738 0.004 0.000 1.286 3 Q HN 0.616 nan 8.270 nan 0.000 0.435 4 L N 1.518 122.729 121.223 -0.020 0.000 2.330 4 L HA 0.534 4.874 4.340 0.001 0.000 0.271 4 L C -0.492 176.368 176.870 -0.016 0.000 1.013 4 L CA -0.341 54.479 54.840 -0.034 0.000 0.816 4 L CB 1.697 43.728 42.059 -0.047 0.000 1.287 4 L HN 0.547 nan 8.230 nan 0.000 0.435 5 Q N 1.232 121.001 119.800 -0.051 0.000 2.275 5 Q HA 0.447 4.788 4.340 0.001 0.000 0.258 5 Q C -1.646 174.320 176.000 -0.056 0.000 0.960 5 Q CA -0.748 55.038 55.803 -0.028 0.000 0.801 5 Q CB 1.835 30.561 28.738 -0.020 0.000 1.302 5 Q HN 0.607 nan 8.270 nan 0.000 0.433 6 Q N 0.928 120.721 119.800 -0.011 0.000 2.227 6 Q HA 0.659 4.999 4.340 0.001 0.000 0.245 6 Q C -0.849 175.155 176.000 0.007 0.000 0.926 6 Q CA -0.291 55.521 55.803 0.015 0.000 0.895 6 Q CB 1.949 30.751 28.738 0.107 0.000 1.230 6 Q HN 0.606 nan 8.270 nan 0.000 0.450 7 S N -0.953 114.752 115.700 0.008 0.000 2.550 7 S HA 0.951 5.422 4.470 0.001 0.000 0.270 7 S C -0.456 174.130 174.600 -0.024 0.000 1.145 7 S CA -0.230 57.963 58.200 -0.012 0.000 0.852 7 S CB 1.979 65.170 63.200 -0.015 0.000 1.119 7 S HN 1.029 nan 8.310 nan 0.000 0.465 8 G N 0.871 109.642 108.800 -0.047 0.000 2.315 8 G HA2 0.547 4.508 3.960 0.001 0.000 0.294 8 G HA3 0.547 4.508 3.960 0.001 0.000 0.294 8 G C -3.524 171.324 174.900 -0.086 0.000 1.300 8 G CA -0.737 44.316 45.100 -0.077 0.000 0.843 8 G HN 0.750 nan 8.290 nan 0.000 0.527 9 P HA 0.410 nan 4.420 nan 0.000 0.272 9 P C 0.853 178.094 177.300 -0.098 0.000 1.230 9 P CA 0.470 63.514 63.100 -0.094 0.000 0.788 9 P CB 1.201 32.844 31.700 -0.094 0.000 0.949 10 G N 0.025 108.769 108.800 -0.093 0.000 2.762 10 G HA2 0.231 4.191 3.960 0.001 0.000 0.209 10 G HA3 0.231 4.191 3.960 0.001 0.000 0.209 10 G C -0.349 174.493 174.900 -0.097 0.000 1.134 10 G CA 0.329 45.371 45.100 -0.096 0.000 0.781 10 G HN 0.415 nan 8.290 nan 0.000 0.528 11 L N 0.905 122.078 121.223 -0.083 0.000 2.408 11 L HA 0.792 5.132 4.340 0.001 0.000 0.268 11 L C -1.318 175.537 176.870 -0.025 0.000 0.986 11 L CA -1.009 53.800 54.840 -0.052 0.000 0.820 11 L CB 2.519 44.552 42.059 -0.043 0.000 1.303 11 L HN -0.138 nan 8.230 nan 0.000 0.411 12 V N 3.986 123.899 119.914 -0.002 0.000 2.841 12 V HA 0.520 4.640 4.120 0.001 0.000 0.310 12 V C -0.532 175.578 176.094 0.026 0.000 1.090 12 V CA -0.964 61.331 62.300 -0.008 0.000 0.930 12 V CB 2.339 34.137 31.823 -0.043 0.000 1.014 12 V HN 0.704 nan 8.190 nan 0.000 0.425 13 K N 3.526 123.939 120.400 0.020 0.000 2.118 13 K HA 0.471 4.791 4.320 0.001 0.000 0.267 13 K C -2.640 173.971 176.600 0.019 0.000 0.991 13 K CA -1.662 54.645 56.287 0.032 0.000 0.916 13 K CB 1.026 33.542 32.500 0.027 0.000 1.041 13 K HN 0.349 nan 8.250 nan 0.000 0.455 14 P HA -0.164 nan 4.420 nan 0.000 0.264 14 P C 0.115 177.417 177.300 0.004 0.000 1.179 14 P CA 0.921 64.032 63.100 0.017 0.000 0.763 14 P CB 0.504 32.216 31.700 0.020 0.000 0.806 15 S N -0.396 115.303 115.700 -0.001 0.000 2.691 15 S HA -0.249 4.222 4.470 0.001 0.000 0.262 15 S C 0.362 174.950 174.600 -0.019 0.000 1.284 15 S CA 0.908 59.102 58.200 -0.009 0.000 1.372 15 S CB -2.191 61.004 63.200 -0.008 0.000 1.693 15 S HN 0.583 nan 8.310 nan 0.000 0.647 16 Q N 1.053 120.840 119.800 -0.022 0.000 2.222 16 Q HA 0.693 5.033 4.340 0.001 0.000 0.211 16 Q C -0.251 175.718 176.000 -0.052 0.000 1.013 16 Q CA -0.254 55.529 55.803 -0.034 0.000 0.993 16 Q CB 0.815 29.534 28.738 -0.032 0.000 1.151 16 Q HN 0.425 nan 8.270 nan 0.000 0.544 17 S N 0.702 116.362 115.700 -0.067 0.000 2.508 17 S HA 0.382 4.853 4.470 0.001 0.000 0.284 17 S C -0.659 173.870 174.600 -0.119 0.000 1.192 17 S CA -0.681 57.464 58.200 -0.092 0.000 1.070 17 S CB 0.600 63.744 63.200 -0.093 0.000 1.004 17 S HN 0.362 nan 8.310 nan 0.000 0.493 18 L N 2.913 124.039 121.223 -0.162 0.000 2.289 18 L HA 0.570 4.911 4.340 0.001 0.000 0.285 18 L C -0.267 176.451 176.870 -0.254 0.000 1.049 18 L CA -0.174 54.531 54.840 -0.225 0.000 0.804 18 L CB 1.459 43.331 42.059 -0.312 0.000 1.195 18 L HN 0.666 nan 8.230 nan 0.000 0.428 19 S N 6.024 121.583 115.700 -0.234 0.000 2.707 19 S HA 0.615 5.086 4.470 0.001 0.000 0.312 19 S C -0.906 173.568 174.600 -0.211 0.000 1.116 19 S CA -0.662 57.415 58.200 -0.206 0.000 1.078 19 S CB 0.684 63.805 63.200 -0.132 0.000 0.997 19 S HN 0.559 nan 8.310 nan 0.000 0.477 20 L N 3.416 124.468 121.223 -0.285 0.000 2.333 20 L HA 0.699 5.039 4.340 0.001 0.000 0.269 20 L C -0.051 176.822 176.870 0.004 0.000 1.010 20 L CA -0.796 53.892 54.840 -0.254 0.000 0.818 20 L CB 2.495 44.194 42.059 -0.600 0.000 1.306 20 L HN 0.505 nan 8.230 nan 0.000 0.430 21 T N -0.049 114.556 114.554 0.086 0.000 2.893 21 T HA 0.377 4.727 4.350 0.001 0.000 0.291 21 T C -1.349 173.306 174.700 -0.074 0.000 1.028 21 T CA -0.410 61.705 62.100 0.025 0.000 0.995 21 T CB 1.921 70.824 68.868 0.058 0.000 1.051 21 T HN 0.635 nan 8.240 nan 0.000 0.470 22 c N 3.185 121.514 118.600 -0.451 0.000 2.383 22 c HA 0.660 5.230 4.570 0.001 0.000 0.330 22 c C -0.018 173.790 174.090 -0.471 0.000 1.168 22 c CA -0.290 55.685 56.329 -0.589 0.000 1.374 22 c CB -0.545 41.145 42.510 -1.366 0.000 2.014 22 c HN 0.938 nan 8.230 nan 0.000 0.439 23 T N 5.386 119.794 114.554 -0.243 0.000 2.767 23 T HA 0.495 4.845 4.350 0.001 0.000 0.288 23 T C -0.152 174.499 174.700 -0.081 0.000 0.963 23 T CA -0.243 61.774 62.100 -0.138 0.000 1.019 23 T CB 1.147 69.967 68.868 -0.079 0.000 0.923 23 T HN 0.576 nan 8.240 nan 0.000 0.468 24 V N 4.325 124.221 119.914 -0.029 0.000 2.435 24 V HA 0.696 4.817 4.120 0.001 0.000 0.290 24 V C 0.495 176.593 176.094 0.007 0.000 1.030 24 V CA -0.823 61.476 62.300 -0.002 0.000 0.881 24 V CB 1.610 33.452 31.823 0.032 0.000 0.983 24 V HN 1.112 nan 8.190 nan 0.000 0.445 25 T N -0.066 114.491 114.554 0.006 0.000 2.906 25 T HA 0.702 5.053 4.350 0.001 0.000 0.295 25 T C 0.685 175.409 174.700 0.040 0.000 1.061 25 T CA -0.001 62.112 62.100 0.021 0.000 1.000 25 T CB 1.779 70.655 68.868 0.013 0.000 1.103 25 T HN 1.766 nan 8.240 nan 0.000 0.486 26 G N -0.017 108.814 108.800 0.052 0.000 2.159 26 G HA2 -0.180 3.781 3.960 0.001 0.000 0.256 26 G HA3 -0.180 3.781 3.960 0.001 0.000 0.256 26 G C -0.266 174.732 174.900 0.163 0.000 0.977 26 G CA 0.474 45.622 45.100 0.079 0.000 0.652 26 G HN 1.262 nan 8.290 nan 0.000 0.531 27 Y N -0.492 119.804 120.300 -0.006 0.000 2.522 27 Y HA 0.501 5.051 4.550 0.001 0.000 0.326 27 Y C -0.169 175.741 175.900 0.017 0.000 1.198 27 Y CA -0.280 57.831 58.100 0.018 0.000 1.112 27 Y CB 1.045 39.514 38.460 0.015 0.000 1.342 27 Y HN 0.519 nan 8.280 nan 0.000 0.460 28 S N 4.532 120.298 115.700 0.110 0.000 2.548 28 S HA 0.272 4.742 4.470 0.001 0.000 0.277 28 S C 1.312 176.071 174.600 0.265 0.000 1.315 28 S CA -0.153 58.126 58.200 0.132 0.000 1.050 28 S CB 0.112 63.331 63.200 0.032 0.000 0.918 28 S HN 0.666 nan 8.310 nan 0.000 0.497 29 I N 2.742 123.409 120.570 0.163 0.000 3.001 29 I HA 0.033 4.203 4.170 0.001 0.000 0.268 29 I C 1.441 177.655 176.117 0.163 0.000 1.267 29 I CA 0.973 62.352 61.300 0.131 0.000 1.472 29 I CB -0.981 37.049 38.000 0.050 0.000 1.089 29 I HN 0.674 nan 8.210 nan 0.000 0.468 30 T N -1.739 112.914 114.554 0.166 0.000 3.272 30 T HA 0.289 4.640 4.350 0.001 0.000 0.250 30 T C 0.427 175.266 174.700 0.231 0.000 1.082 30 T CA -0.352 61.855 62.100 0.179 0.000 0.968 30 T CB -0.435 68.504 68.868 0.118 0.000 1.015 30 T HN 0.265 nan 8.240 nan 0.000 0.563 31 S N 1.497 117.360 115.700 0.271 0.000 2.614 31 S HA 0.445 4.915 4.470 0.001 0.000 0.288 31 S C -0.167 174.535 174.600 0.170 0.000 1.137 31 S CA -0.800 57.507 58.200 0.178 0.000 0.992 31 S CB 1.705 65.028 63.200 0.206 0.000 1.026 31 S HN 0.345 nan 8.310 nan 0.000 0.486 32 D N 0.546 120.746 120.400 -0.333 0.000 3.624 32 D HA -0.217 4.423 4.640 0.001 0.000 0.198 32 D C 0.229 176.425 176.300 -0.173 0.000 1.553 32 D CA 2.118 55.881 54.000 -0.394 0.000 2.254 32 D CB -0.996 39.582 40.800 -0.371 0.000 1.308 32 D HN 0.503 nan 8.370 nan 0.000 0.404 33 F N 1.347 121.318 119.950 0.036 0.000 2.352 33 F HA 0.536 5.063 4.527 0.000 0.000 0.304 33 F C 1.320 177.186 175.800 0.111 0.000 1.215 33 F CA 0.217 58.241 58.000 0.039 0.000 1.121 33 F CB 0.505 39.430 39.000 -0.126 0.000 1.329 33 F HN 0.117 nan 8.300 nan 0.000 0.528 34 A N 0.145 123.130 122.820 0.275 0.000 2.793 34 A HA 0.820 5.140 4.320 0.001 0.000 0.236 34 A C -1.041 176.526 177.584 -0.028 0.000 1.242 34 A CA -0.631 51.453 52.037 0.078 0.000 0.885 34 A CB 1.421 20.439 19.000 0.030 0.000 1.436 34 A HN 0.738 nan 8.150 nan 0.000 0.483 35 N N -2.485 116.159 118.700 -0.094 0.000 4.104 35 N HA 0.141 4.881 4.740 0.001 0.000 0.214 35 N C -2.316 173.186 175.510 -0.012 0.000 1.270 35 N CA -0.187 52.923 53.050 0.101 0.000 0.894 35 N CB 0.726 39.323 38.487 0.184 0.000 1.495 35 N HN 0.673 nan 8.380 nan 0.000 0.506 36 W N 1.641 123.012 121.300 0.117 0.000 2.538 36 W HA 0.690 5.350 4.660 0.001 0.000 0.322 36 W C -0.354 176.151 176.519 -0.024 0.000 1.028 36 W CA -0.429 56.952 57.345 0.061 0.000 1.228 36 W CB 1.148 30.637 29.460 0.048 0.000 1.356 36 W HN 0.273 nan 8.180 nan 0.000 0.452 37 I N 4.009 124.748 120.570 0.283 0.000 2.730 37 I HA 0.549 4.719 4.170 0.001 0.000 0.298 37 I C -0.297 175.936 176.117 0.193 0.000 1.089 37 I CA -1.336 60.081 61.300 0.195 0.000 1.041 37 I CB 2.143 40.224 38.000 0.135 0.000 1.235 37 I HN 0.362 nan 8.210 nan 0.000 0.423 38 R N 3.805 124.292 120.500 -0.022 0.000 2.807 38 R HA 0.690 5.031 4.340 0.001 0.000 0.276 38 R C -1.314 174.770 176.300 -0.361 0.000 0.979 38 R CA -0.937 54.924 56.100 -0.398 0.000 0.928 38 R CB 2.064 31.737 30.300 -1.046 0.000 1.191 38 R HN 0.596 nan 8.270 nan 0.000 0.471 39 Q N 2.431 121.999 119.800 -0.387 0.000 2.325 39 Q HA 0.349 4.689 4.340 0.001 0.000 0.270 39 Q C -1.502 174.279 176.000 -0.365 0.000 1.020 39 Q CA -0.734 54.940 55.803 -0.215 0.000 0.785 39 Q CB 1.190 30.000 28.738 0.120 0.000 1.259 39 Q HN 0.534 nan 8.270 nan 0.000 0.452 40 F N 3.569 123.525 119.950 0.010 0.000 2.368 40 F HA 0.330 4.858 4.527 0.001 0.000 0.315 40 F C -1.195 174.621 175.800 0.028 0.000 1.145 40 F CA -1.933 56.070 58.000 0.005 0.000 1.095 40 F CB -0.030 38.978 39.000 0.014 0.000 1.286 40 F HN 0.599 nan 8.300 nan 0.000 0.530 41 P HA -0.165 nan 4.420 nan 0.000 0.216 41 P C 1.351 178.729 177.300 0.131 0.000 1.154 41 P CA 2.044 65.238 63.100 0.156 0.000 0.865 41 P CB -0.044 31.743 31.700 0.145 0.000 0.789 42 G N -1.563 107.320 108.800 0.140 0.000 2.956 42 G HA2 -0.099 3.861 3.960 0.001 0.000 0.207 42 G HA3 -0.099 3.861 3.960 0.001 0.000 0.207 42 G C 0.216 175.180 174.900 0.106 0.000 1.162 42 G CA -0.030 45.132 45.100 0.104 0.000 0.796 42 G HN 0.171 nan 8.290 nan 0.000 0.527 43 N N -0.550 118.226 118.700 0.127 0.000 2.815 43 N HA -0.125 4.615 4.740 0.001 0.000 0.249 43 N C -0.052 175.534 175.510 0.128 0.000 1.114 43 N CA 0.908 54.024 53.050 0.110 0.000 0.717 43 N CB -0.788 37.743 38.487 0.074 0.000 1.074 43 N HN 0.421 nan 8.380 nan 0.000 0.555 44 K N 1.276 121.790 120.400 0.191 0.000 2.201 44 K HA 0.401 4.722 4.320 0.001 0.000 0.278 44 K C -0.056 176.693 176.600 0.250 0.000 1.027 44 K CA -0.273 56.142 56.287 0.213 0.000 0.909 44 K CB 0.759 33.400 32.500 0.235 0.000 1.062 44 K HN 0.178 nan 8.250 nan 0.000 0.465 45 L N 2.994 124.339 121.223 0.203 0.000 2.322 45 L HA 0.417 4.757 4.340 0.001 0.000 0.279 45 L C 0.165 177.181 176.870 0.243 0.000 1.036 45 L CA -0.438 54.525 54.840 0.204 0.000 0.807 45 L CB 1.433 43.619 42.059 0.211 0.000 1.226 45 L HN 0.668 nan 8.230 nan 0.000 0.433 46 E N 1.906 122.244 120.200 0.230 0.000 2.275 46 E HA 0.163 4.513 4.350 0.001 0.000 0.270 46 E C -1.847 174.917 176.600 0.274 0.000 0.882 46 E CA -0.795 55.767 56.400 0.271 0.000 0.758 46 E CB 1.636 31.528 29.700 0.321 0.000 1.195 46 E HN 0.495 nan 8.360 nan 0.000 0.419 47 W N 7.101 128.488 121.300 0.144 0.000 2.345 47 W HA 0.249 4.910 4.660 0.000 0.000 0.308 47 W C 0.083 176.690 176.519 0.146 0.000 1.273 47 W CA -0.213 57.215 57.345 0.138 0.000 1.243 47 W CB 0.780 30.314 29.460 0.124 0.000 1.260 47 W HN 0.716 nan 8.180 nan 0.000 0.509 48 M N 4.648 123.944 119.600 -0.506 0.000 2.429 48 M HA 0.330 4.811 4.480 0.001 0.000 0.265 48 M C 1.077 176.753 176.300 -1.040 0.000 1.120 48 M CA 1.298 56.287 55.300 -0.519 0.000 1.173 48 M CB -0.072 32.435 32.600 -0.154 0.000 1.343 48 M HN 0.583 nan 8.290 nan 0.000 0.464 49 G N -0.691 107.349 108.800 -1.268 0.000 2.324 49 G HA2 0.372 4.333 3.960 0.001 0.000 0.293 49 G HA3 0.372 4.333 3.960 0.001 0.000 0.293 49 G C -2.253 172.617 174.900 -0.050 0.000 1.297 49 G CA -0.763 43.770 45.100 -0.945 0.000 0.853 49 G HN 0.262 nan 8.290 nan 0.000 0.535 50 Y N -1.685 118.748 120.300 0.223 0.000 2.689 50 Y HA 0.883 5.433 4.550 0.001 0.000 0.333 50 Y C -1.198 174.777 175.900 0.125 0.000 1.190 50 Y CA -2.245 55.990 58.100 0.224 0.000 1.063 50 Y CB 1.542 40.209 38.460 0.343 0.000 1.294 50 Y HN 0.976 nan 8.280 nan 0.000 0.466 51 I N 3.312 124.134 120.570 0.420 0.000 2.586 51 I HA 0.375 4.545 4.170 0.001 0.000 0.288 51 I C -1.640 174.513 176.117 0.060 0.000 1.147 51 I CA -0.654 60.779 61.300 0.222 0.000 1.047 51 I CB 1.339 39.401 38.000 0.102 0.000 1.244 51 I HN 0.966 nan 8.210 nan 0.000 0.429 52 N N 5.516 124.205 118.700 -0.019 0.000 2.476 52 N HA 0.131 4.871 4.740 0.001 0.000 0.287 52 N C 0.789 176.142 175.510 -0.261 0.000 1.262 52 N CA 0.090 52.995 53.050 -0.241 0.000 0.980 52 N CB -0.003 38.061 38.487 -0.704 0.000 1.163 52 N HN 0.656 nan 8.380 nan 0.000 0.592 53 Y N -2.094 118.117 120.300 -0.149 0.000 2.241 53 Y HA -0.106 4.444 4.550 0.001 0.000 0.286 53 Y C 1.851 177.707 175.900 -0.072 0.000 1.166 53 Y CA 1.392 59.446 58.100 -0.077 0.000 1.203 53 Y CB -1.117 37.312 38.460 -0.052 0.000 0.977 53 Y HN 0.488 nan 8.280 nan 0.000 0.529 54 S N -0.655 114.626 115.700 -0.698 0.000 2.605 54 S HA 0.428 4.899 4.470 0.001 0.000 0.217 54 S C 1.651 176.152 174.600 -0.165 0.000 0.958 54 S CA 0.113 58.103 58.200 -0.350 0.000 0.919 54 S CB -0.356 62.560 63.200 -0.473 0.000 0.780 54 S HN 1.116 nan 8.310 nan 0.000 0.507 55 G N 0.660 109.382 108.800 -0.130 0.000 2.176 55 G HA2 -0.272 3.688 3.960 0.001 0.000 0.253 55 G HA3 -0.272 3.688 3.960 0.001 0.000 0.253 55 G C -0.163 174.761 174.900 0.040 0.000 0.979 55 G CA 0.003 45.093 45.100 -0.017 0.000 0.641 55 G HN 0.613 nan 8.290 nan 0.000 0.530 56 F N 3.411 123.271 119.950 -0.149 0.000 2.484 56 F HA 0.559 5.087 4.527 0.001 0.000 0.360 56 F C 1.014 176.872 175.800 0.097 0.000 1.101 56 F CA 0.440 58.407 58.000 -0.056 0.000 1.251 56 F CB 0.955 39.868 39.000 -0.144 0.000 1.132 56 F HN 0.346 nan 8.300 nan 0.000 0.570 57 T N 1.835 115.942 114.554 -0.744 0.000 2.932 57 T HA 0.685 5.036 4.350 0.001 0.000 0.289 57 T C -0.690 173.565 174.700 -0.742 0.000 1.039 57 T CA -0.874 60.938 62.100 -0.480 0.000 1.024 57 T CB 1.578 70.331 68.868 -0.190 0.000 1.090 57 T HN 0.721 nan 8.240 nan 0.000 0.496 58 S N 1.082 116.467 115.700 -0.524 0.000 2.562 58 S HA 0.470 4.941 4.470 0.001 0.000 0.274 58 S C -1.565 172.872 174.600 -0.273 0.000 1.160 58 S CA -0.863 57.068 58.200 -0.449 0.000 0.933 58 S CB 0.617 63.495 63.200 -0.536 0.000 1.100 58 S HN 1.166 nan 8.310 nan 0.000 0.468 59 H N 2.528 121.490 119.070 -0.180 0.000 2.895 59 H HA 0.513 5.069 4.556 0.001 0.000 0.373 59 H C -0.690 174.550 175.328 -0.147 0.000 1.174 59 H CA -0.911 54.943 56.048 -0.323 0.000 1.144 59 H CB 1.019 30.629 29.762 -0.254 0.000 1.793 59 H HN 0.548 nan 8.280 nan 0.000 0.551 60 N N 1.749 120.342 118.700 -0.178 0.000 2.458 60 N HA 0.005 4.745 4.740 0.001 0.000 0.258 60 N C -1.729 173.857 175.510 0.125 0.000 1.219 60 N CA -1.163 51.949 53.050 0.103 0.000 0.902 60 N CB 1.026 39.561 38.487 0.079 0.000 1.076 60 N HN 0.439 nan 8.380 nan 0.000 0.455 61 P HA -0.076 nan 4.420 nan 0.000 0.225 61 P C 1.096 178.454 177.300 0.096 0.000 1.148 61 P CA 0.971 64.129 63.100 0.098 0.000 0.779 61 P CB 0.108 31.851 31.700 0.072 0.000 0.780 62 S N -1.075 114.684 115.700 0.098 0.000 2.500 62 S HA -0.060 4.410 4.470 0.001 0.000 0.239 62 S C 1.351 175.992 174.600 0.069 0.000 0.989 62 S CA 0.920 59.168 58.200 0.081 0.000 0.951 62 S CB -1.151 62.105 63.200 0.093 0.000 0.759 62 S HN 0.164 nan 8.310 nan 0.000 0.523 63 L N 0.341 121.608 121.223 0.073 0.000 2.857 63 L HA 0.361 4.701 4.340 0.001 0.000 0.249 63 L C 0.626 177.514 176.870 0.029 0.000 1.172 63 L CA -0.510 54.352 54.840 0.038 0.000 0.980 63 L CB -0.086 41.975 42.059 0.002 0.000 1.299 63 L HN 0.146 nan 8.230 nan 0.000 0.535 64 K N 1.970 122.416 120.400 0.076 0.000 2.539 64 K HA -0.205 4.115 4.320 0.001 0.000 0.271 64 K C 1.204 177.817 176.600 0.022 0.000 1.004 64 K CA 1.063 57.401 56.287 0.085 0.000 1.117 64 K CB 0.285 32.830 32.500 0.074 0.000 0.815 64 K HN 0.418 nan 8.250 nan 0.000 0.481 65 S N 2.199 117.904 115.700 0.009 0.000 3.319 65 S HA -0.263 4.207 4.470 0.001 0.000 0.319 65 S C 0.521 175.079 174.600 -0.070 0.000 1.236 65 S CA 1.695 59.875 58.200 -0.034 0.000 0.964 65 S CB -1.196 62.001 63.200 -0.004 0.000 1.040 65 S HN 0.900 nan 8.310 nan 0.000 0.620 66 R N -0.624 119.815 120.500 -0.101 0.000 2.453 66 R HA 0.525 4.866 4.340 0.001 0.000 0.233 66 R C 0.698 176.906 176.300 -0.153 0.000 0.895 66 R CA 0.408 56.448 56.100 -0.101 0.000 1.028 66 R CB 0.595 30.856 30.300 -0.065 0.000 1.255 66 R HN 0.656 nan 8.270 nan 0.000 0.571 67 I N 0.402 120.830 120.570 -0.236 0.000 2.562 67 I HA 0.302 4.472 4.170 0.001 0.000 0.301 67 I C -1.077 174.837 176.117 -0.337 0.000 1.003 67 I CA -0.457 60.669 61.300 -0.290 0.000 1.127 67 I CB 2.053 39.862 38.000 -0.318 0.000 1.304 67 I HN -0.144 nan 8.210 nan 0.000 0.446 68 S N 7.134 122.696 115.700 -0.229 0.000 2.614 68 S HA 0.606 5.077 4.470 0.001 0.000 0.275 68 S C -1.144 173.424 174.600 -0.054 0.000 1.161 68 S CA -0.569 57.541 58.200 -0.151 0.000 0.969 68 S CB 1.024 64.156 63.200 -0.112 0.000 1.059 68 S HN 0.468 nan 8.310 nan 0.000 0.482 69 I N 4.640 125.228 120.570 0.030 0.000 2.411 69 I HA 0.405 4.575 4.170 0.001 0.000 0.284 69 I C 0.294 176.541 176.117 0.216 0.000 1.012 69 I CA -0.381 61.035 61.300 0.194 0.000 1.119 69 I CB 2.004 40.165 38.000 0.269 0.000 1.261 69 I HN 0.730 nan 8.210 nan 0.000 0.448 70 T N 3.243 117.979 114.554 0.304 0.000 2.883 70 T HA 0.836 5.186 4.350 0.001 0.000 0.284 70 T C -0.456 174.537 174.700 0.488 0.000 1.041 70 T CA -0.972 61.301 62.100 0.289 0.000 1.007 70 T CB 2.321 71.289 68.868 0.167 0.000 1.220 70 T HN 0.728 nan 8.240 nan 0.000 0.552 71 R N -0.445 120.296 120.500 0.401 0.000 2.799 71 R HA 0.682 5.023 4.340 0.001 0.000 0.270 71 R C -1.916 174.629 176.300 0.409 0.000 1.010 71 R CA -0.908 55.465 56.100 0.455 0.000 0.916 71 R CB 1.535 31.993 30.300 0.263 0.000 1.228 71 R HN 0.598 nan 8.270 nan 0.000 0.469 72 D N 1.608 122.271 120.400 0.437 0.000 2.404 72 D HA 0.073 4.713 4.640 0.001 0.000 0.267 72 D C 0.544 176.960 176.300 0.194 0.000 1.194 72 D CA -0.354 53.834 54.000 0.313 0.000 0.910 72 D CB 1.624 42.679 40.800 0.424 0.000 1.090 72 D HN 0.716 nan 8.370 nan 0.000 0.511 73 T N -0.445 114.194 114.554 0.142 0.000 2.897 73 T HA -0.143 4.207 4.350 0.001 0.000 0.271 73 T C 1.714 176.465 174.700 0.086 0.000 1.084 73 T CA 1.070 63.232 62.100 0.103 0.000 1.123 73 T CB 0.040 68.958 68.868 0.084 0.000 0.865 73 T HN 0.122 nan 8.240 nan 0.000 0.496 74 S N 1.697 117.449 115.700 0.088 0.000 2.383 74 S HA 0.036 4.507 4.470 0.001 0.000 0.227 74 S C 1.769 176.410 174.600 0.069 0.000 1.026 74 S CA 0.785 59.027 58.200 0.069 0.000 0.981 74 S CB -0.128 63.110 63.200 0.064 0.000 0.818 74 S HN 0.620 nan 8.310 nan 0.000 0.472 75 K N 0.885 121.338 120.400 0.089 0.000 2.373 75 K HA 0.243 4.563 4.320 0.001 0.000 0.202 75 K C -0.100 176.537 176.600 0.063 0.000 1.025 75 K CA -0.158 56.175 56.287 0.077 0.000 1.115 75 K CB 0.061 32.621 32.500 0.100 0.000 0.858 75 K HN 0.179 nan 8.250 nan 0.000 0.525 76 N N 2.788 121.531 118.700 0.072 0.000 2.725 76 N HA -0.207 4.533 4.740 0.001 0.000 0.251 76 N C -1.377 174.162 175.510 0.049 0.000 1.031 76 N CA 0.852 53.942 53.050 0.066 0.000 0.720 76 N CB -0.620 37.898 38.487 0.052 0.000 0.930 76 N HN 0.347 nan 8.380 nan 0.000 0.543 77 Q N -0.163 119.656 119.800 0.032 0.000 2.413 77 Q HA 0.650 4.990 4.340 0.001 0.000 0.276 77 Q C -0.562 175.336 176.000 -0.169 0.000 1.099 77 Q CA -0.973 54.744 55.803 -0.143 0.000 0.814 77 Q CB 1.413 29.942 28.738 -0.349 0.000 1.379 77 Q HN 0.287 nan 8.270 nan 0.000 0.436 78 F N -1.059 118.556 119.950 -0.558 0.000 2.631 78 F HA 0.868 5.395 4.527 0.000 0.000 0.328 78 F C -1.235 174.262 175.800 -0.506 0.000 1.067 78 F CA -1.337 56.453 58.000 -0.350 0.000 0.969 78 F CB 0.936 39.877 39.000 -0.098 0.000 1.332 78 F HN 0.387 nan 8.300 nan 0.000 0.490 79 F N 0.586 120.785 119.950 0.416 0.000 2.675 79 F HA 0.765 5.293 4.527 0.001 0.000 0.324 79 F C -1.191 174.835 175.800 0.377 0.000 1.106 79 F CA -1.167 57.047 58.000 0.356 0.000 0.970 79 F CB 1.819 40.891 39.000 0.120 0.000 1.385 79 F HN 0.620 nan 8.300 nan 0.000 0.489 80 L N 1.475 122.703 121.223 0.007 0.000 2.408 80 L HA 0.611 4.951 4.340 0.001 0.000 0.268 80 L C -1.366 175.303 176.870 -0.335 0.000 0.986 80 L CA -0.179 54.356 54.840 -0.508 0.000 0.820 80 L CB 1.879 42.988 42.059 -1.585 0.000 1.303 80 L HN 0.518 nan 8.230 nan 0.000 0.411 81 Q N 3.696 123.341 119.800 -0.259 0.000 2.356 81 Q HA 0.849 5.189 4.340 0.001 0.000 0.270 81 Q C -1.571 174.293 176.000 -0.226 0.000 1.058 81 Q CA -0.459 55.216 55.803 -0.214 0.000 0.802 81 Q CB 2.706 31.357 28.738 -0.145 0.000 1.303 81 Q HN 0.749 nan 8.270 nan 0.000 0.444 82 V N -1.356 118.546 119.914 -0.019 0.000 3.121 82 V HA 0.767 4.887 4.120 0.001 0.000 0.263 82 V C -0.935 175.168 176.094 0.016 0.000 1.795 82 V CA -0.646 61.654 62.300 0.000 0.000 0.979 82 V CB 1.385 33.202 31.823 -0.010 0.000 1.335 82 V HN 0.863 nan 8.190 nan 0.000 0.462 83 T N -2.326 112.250 114.554 0.037 0.000 2.838 83 T HA 0.593 4.944 4.350 0.001 0.000 0.292 83 T C 1.158 175.895 174.700 0.062 0.000 1.113 83 T CA 0.204 62.328 62.100 0.039 0.000 1.008 83 T CB 1.398 70.284 68.868 0.030 0.000 1.259 83 T HN 2.268 nan 8.240 nan 0.000 0.520 84 T N -0.912 113.678 114.554 0.060 0.000 2.869 84 T HA -0.139 4.211 4.350 0.001 0.000 0.270 84 T C 1.320 176.077 174.700 0.096 0.000 1.082 84 T CA 1.456 63.604 62.100 0.080 0.000 1.123 84 T CB -0.650 68.258 68.868 0.067 0.000 0.856 84 T HN 0.713 nan 8.240 nan 0.000 0.499 85 E N 1.821 122.066 120.200 0.075 0.000 2.268 85 E HA -0.104 4.246 4.350 0.001 0.000 0.195 85 E C 1.489 178.197 176.600 0.180 0.000 0.995 85 E CA 0.856 57.299 56.400 0.071 0.000 0.836 85 E CB -0.451 29.257 29.700 0.012 0.000 0.763 85 E HN 0.647 nan 8.360 nan 0.000 0.491 86 D N 1.306 121.822 120.400 0.195 0.000 2.363 86 D HA -0.025 4.616 4.640 0.001 0.000 0.226 86 D C -0.001 176.485 176.300 0.310 0.000 1.020 86 D CA 0.419 54.589 54.000 0.284 0.000 0.892 86 D CB -0.058 40.859 40.800 0.195 0.000 0.900 86 D HN 0.022 nan 8.370 nan 0.000 0.531 87 T N 1.472 116.176 114.554 0.251 0.000 2.829 87 T HA 0.403 4.754 4.350 0.001 0.000 0.293 87 T C 0.301 175.116 174.700 0.191 0.000 0.970 87 T CA 0.031 62.257 62.100 0.210 0.000 1.168 87 T CB 0.936 69.909 68.868 0.176 0.000 0.911 87 T HN 0.160 nan 8.240 nan 0.000 0.535 88 A N 3.314 126.176 122.820 0.070 0.000 2.410 88 A HA 0.652 4.973 4.320 0.001 0.000 0.300 88 A C -0.559 176.895 177.584 -0.217 0.000 1.077 88 A CA -0.999 50.926 52.037 -0.187 0.000 0.610 88 A CB 0.739 19.317 19.000 -0.703 0.000 1.371 88 A HN 0.519 nan 8.150 nan 0.000 0.510 89 T N 1.422 115.768 114.554 -0.348 0.000 2.743 89 T HA 0.570 4.920 4.350 0.001 0.000 0.292 89 T C -1.328 173.062 174.700 -0.516 0.000 0.972 89 T CA 0.454 62.357 62.100 -0.328 0.000 0.967 89 T CB -0.173 68.505 68.868 -0.317 0.000 0.926 89 T HN 0.322 nan 8.240 nan 0.000 0.459 90 Y N 2.623 122.741 120.300 -0.305 0.000 2.326 90 Y HA 0.486 5.036 4.550 0.001 0.000 0.337 90 Y C -0.200 175.621 175.900 -0.133 0.000 1.023 90 Y CA -0.823 57.182 58.100 -0.159 0.000 1.143 90 Y CB 0.696 39.089 38.460 -0.111 0.000 1.183 90 Y HN 0.563 nan 8.280 nan 0.000 0.485 91 Y N 1.428 121.926 120.300 0.330 0.000 2.509 91 Y HA 0.602 5.153 4.550 0.001 0.000 0.341 91 Y C -0.052 175.951 175.900 0.171 0.000 1.038 91 Y CA -1.526 56.740 58.100 0.277 0.000 1.089 91 Y CB 1.476 40.151 38.460 0.358 0.000 1.241 91 Y HN 0.669 nan 8.280 nan 0.000 0.468 92 c N 0.555 119.208 118.600 0.090 0.000 2.456 92 c HA 1.027 5.597 4.570 0.001 0.000 0.325 92 c C -0.281 173.654 174.090 -0.258 0.000 1.217 92 c CA -0.982 55.137 56.329 -0.349 0.000 1.687 92 c CB 0.340 42.316 42.510 -0.889 0.000 2.270 92 c HN 1.016 nan 8.230 nan 0.000 0.499 93 A N 1.580 124.189 122.820 -0.351 0.000 2.517 93 A HA 0.887 5.207 4.320 0.001 0.000 0.297 93 A C -0.392 177.011 177.584 -0.302 0.000 1.050 93 A CA 0.198 51.931 52.037 -0.506 0.000 0.694 93 A CB 1.087 19.288 19.000 -1.332 0.000 1.277 93 A HN 1.967 nan 8.150 nan 0.000 0.400 94 G N 0.723 109.377 108.800 -0.245 0.000 2.417 94 G HA2 0.607 4.567 3.960 0.001 0.000 0.320 94 G HA3 0.607 4.567 3.960 0.001 0.000 0.320 94 G C -1.312 173.637 174.900 0.081 0.000 1.204 94 G CA -0.321 44.670 45.100 -0.181 0.000 0.923 94 G HN 0.516 nan 8.290 nan 0.000 0.466 95 L N 1.456 122.838 121.223 0.265 0.000 2.370 95 L HA 0.456 4.796 4.340 0.001 0.000 0.266 95 L C 0.279 177.291 176.870 0.238 0.000 1.002 95 L CA -0.704 54.298 54.840 0.270 0.000 0.818 95 L CB 2.093 44.210 42.059 0.097 0.000 1.325 95 L HN 0.399 nan 8.230 nan 0.000 0.418 96 L N 2.625 123.819 121.223 -0.048 0.000 2.513 96 L HA -0.083 4.257 4.340 0.001 0.000 0.272 96 L C 1.226 178.071 176.870 -0.043 0.000 1.187 96 L CA 0.274 54.925 54.840 -0.316 0.000 0.895 96 L CB 0.402 42.267 42.059 -0.324 0.000 1.147 96 L HN 0.786 nan 8.230 nan 0.000 0.483 97 W N 3.513 124.729 121.300 -0.140 0.000 2.318 97 W HA -0.320 4.340 4.660 0.001 0.000 0.313 97 W C 1.995 178.514 176.519 0.000 0.000 1.221 97 W CA 1.887 59.212 57.345 -0.034 0.000 1.266 97 W CB -0.186 29.355 29.460 0.136 0.000 1.150 97 W HN 0.656 nan 8.180 nan 0.000 0.496 98 Y N 2.248 122.540 120.300 -0.012 0.000 2.114 98 Y HA -0.300 4.251 4.550 0.001 0.000 0.284 98 Y C 2.248 178.048 175.900 -0.166 0.000 1.143 98 Y CA 3.158 61.200 58.100 -0.097 0.000 1.135 98 Y CB -0.606 37.833 38.460 -0.035 0.000 0.980 98 Y HN 0.163 nan 8.280 nan 0.000 0.499 99 D N -2.227 118.067 120.400 -0.177 0.000 3.203 99 D HA 0.254 4.895 4.640 0.001 0.000 0.249 99 D C 0.970 177.166 176.300 -0.174 0.000 1.522 99 D CA 0.721 54.567 54.000 -0.256 0.000 1.248 99 D CB -0.896 39.825 40.800 -0.132 0.000 1.126 99 D HN 0.255 nan 8.370 nan 0.000 0.326 100 A N 0.322 123.189 122.820 0.079 0.000 2.930 100 A HA 0.141 4.461 4.320 0.001 0.000 0.273 100 A C 0.953 178.668 177.584 0.218 0.000 1.435 100 A CA 0.828 52.948 52.037 0.138 0.000 0.780 100 A CB -2.360 16.726 19.000 0.144 0.000 1.034 100 A HN 0.896 nan 8.150 nan 0.000 0.562 101 G N -0.247 108.662 108.800 0.183 0.000 2.378 101 G HA2 0.526 4.486 3.960 0.001 0.000 0.255 101 G HA3 0.526 4.486 3.960 0.001 0.000 0.255 101 G C 0.025 175.054 174.900 0.216 0.000 1.270 101 G CA 0.711 45.938 45.100 0.212 0.000 0.876 101 G HN 1.120 nan 8.290 nan 0.000 0.521 102 S N 1.026 116.823 115.700 0.162 0.000 2.594 102 S HA 0.526 4.997 4.470 0.001 0.000 0.296 102 S C -1.283 173.438 174.600 0.201 0.000 1.124 102 S CA -0.510 57.791 58.200 0.169 0.000 1.011 102 S CB 1.175 64.378 63.200 0.006 0.000 1.016 102 S HN 0.596 nan 8.310 nan 0.000 0.485 103 W N 1.318 122.590 121.300 -0.047 0.000 2.647 103 W HA 0.722 5.382 4.660 0.001 0.000 0.353 103 W C 0.763 177.288 176.519 0.009 0.000 1.080 103 W CA -0.712 56.615 57.345 -0.030 0.000 1.208 103 W CB 0.529 29.926 29.460 -0.106 0.000 1.396 103 W HN 0.810 nan 8.180 nan 0.000 0.573 104 G N 0.840 109.816 108.800 0.295 0.000 2.588 104 G HA2 0.225 4.185 3.960 0.001 0.000 0.281 104 G HA3 0.225 4.185 3.960 0.001 0.000 0.281 104 G C 0.710 175.791 174.900 0.301 0.000 1.236 104 G CA -0.346 44.884 45.100 0.217 0.000 0.969 104 G HN 0.492 nan 8.290 nan 0.000 0.504 105 Q N -0.333 119.586 119.800 0.199 0.000 2.224 105 Q HA 0.186 4.526 4.340 0.001 0.000 0.203 105 Q C 0.921 177.069 176.000 0.246 0.000 0.970 105 Q CA 1.275 57.193 55.803 0.192 0.000 0.865 105 Q CB -0.607 28.189 28.738 0.097 0.000 0.922 105 Q HN 1.920 nan 8.270 nan 0.000 0.445 106 G N 0.040 108.947 108.800 0.179 0.000 2.675 106 G HA2 -0.094 3.867 3.960 0.001 0.000 0.686 106 G HA3 -0.094 3.867 3.960 0.001 0.000 0.686 106 G C -1.094 173.762 174.900 -0.075 0.000 1.215 106 G CA -0.172 44.885 45.100 -0.073 0.000 0.777 106 G HN 0.432 nan 8.290 nan 0.000 0.638 107 T N 0.891 115.379 114.554 -0.109 0.000 2.937 107 T HA 0.538 4.889 4.350 0.001 0.000 0.297 107 T C -0.155 174.510 174.700 -0.058 0.000 0.991 107 T CA -0.502 61.563 62.100 -0.059 0.000 0.990 107 T CB 1.095 69.946 68.868 -0.028 0.000 0.991 107 T HN 1.587 nan 8.240 nan 0.000 0.440 108 L N 6.333 127.520 121.223 -0.060 0.000 2.455 108 L HA 0.599 4.939 4.340 0.001 0.000 0.272 108 L C -0.830 176.026 176.870 -0.022 0.000 1.174 108 L CA 0.347 55.160 54.840 -0.045 0.000 0.869 108 L CB 0.705 42.727 42.059 -0.062 0.000 1.130 108 L HN 0.505 nan 8.230 nan 0.000 0.474 109 V N 4.635 124.570 119.914 0.035 0.000 2.483 109 V HA 0.468 4.588 4.120 0.001 0.000 0.297 109 V C -0.114 176.010 176.094 0.049 0.000 1.027 109 V CA -0.536 61.779 62.300 0.025 0.000 0.855 109 V CB 1.851 33.688 31.823 0.022 0.000 0.995 109 V HN 0.874 nan 8.190 nan 0.000 0.424 110 T N 4.364 118.920 114.554 0.003 0.000 2.779 110 T HA 0.509 4.860 4.350 0.001 0.000 0.280 110 T C -0.342 174.393 174.700 0.058 0.000 0.987 110 T CA -0.371 61.751 62.100 0.036 0.000 0.966 110 T CB 1.664 70.511 68.868 -0.034 0.000 0.933 110 T HN 0.308 nan 8.240 nan 0.000 0.442 111 V N 3.545 123.518 119.914 0.099 0.000 2.294 111 V HA 0.670 4.791 4.120 0.001 0.000 0.272 111 V C 0.081 176.252 176.094 0.129 0.000 1.027 111 V CA -0.267 62.088 62.300 0.091 0.000 0.823 111 V CB 0.735 32.605 31.823 0.078 0.000 1.030 111 V HN 0.923 nan 8.190 nan 0.000 0.457 112 S N 3.342 119.136 115.700 0.157 0.000 2.570 112 S HA 0.736 5.207 4.470 0.001 0.000 0.270 112 S C 0.685 175.370 174.600 0.142 0.000 1.149 112 S CA 0.295 58.605 58.200 0.182 0.000 0.837 112 S CB 2.167 65.584 63.200 0.362 0.000 1.124 112 S HN 0.734 nan 8.310 nan 0.000 0.465 113 A N 1.849 124.715 122.820 0.076 0.000 2.081 113 A HA 0.664 4.985 4.320 0.001 0.000 0.214 113 A C 1.249 178.849 177.584 0.028 0.000 1.158 113 A CA 0.824 52.886 52.037 0.042 0.000 0.724 113 A CB -1.051 17.954 19.000 0.008 0.000 0.826 113 A HN 1.500 nan 8.150 nan 0.000 0.463 114 A N 1.042 123.840 122.820 -0.035 0.000 2.586 114 A HA 0.318 4.638 4.320 0.001 0.000 0.231 114 A C 0.533 178.129 177.584 0.021 0.000 1.055 114 A CA 0.605 52.524 52.037 -0.197 0.000 0.756 114 A CB -0.194 18.320 19.000 -0.809 0.000 0.988 114 A HN 0.668 nan 8.150 nan 0.000 0.509 115 K N 1.279 121.681 120.400 0.002 0.000 2.118 115 K HA 0.476 4.796 4.320 0.001 0.000 0.267 115 K C -0.480 176.282 176.600 0.270 0.000 0.991 115 K CA -0.393 55.971 56.287 0.127 0.000 0.916 115 K CB 0.678 33.217 32.500 0.064 0.000 1.041 115 K HN 0.435 nan 8.250 nan 0.000 0.455 116 T N 2.588 117.308 114.554 0.277 0.000 2.867 116 T HA 0.067 4.418 4.350 0.001 0.000 0.297 116 T C -0.518 174.342 174.700 0.268 0.000 0.989 116 T CA 0.069 62.355 62.100 0.309 0.000 1.159 116 T CB 0.195 69.166 68.868 0.172 0.000 0.928 116 T HN 0.611 nan 8.240 nan 0.000 0.538 117 T N 2.741 117.503 114.554 0.346 0.000 2.879 117 T HA 0.616 4.967 4.350 0.001 0.000 0.290 117 T C 0.265 175.134 174.700 0.283 0.000 0.993 117 T CA -0.767 61.484 62.100 0.251 0.000 0.975 117 T CB 1.500 70.484 68.868 0.193 0.000 0.981 117 T HN 0.758 nan 8.240 nan 0.000 0.439 118 A N 5.122 128.070 122.820 0.214 0.000 2.406 118 A HA 0.627 4.947 4.320 0.001 0.000 0.243 118 A C -2.056 175.573 177.584 0.074 0.000 1.082 118 A CA -0.970 51.182 52.037 0.192 0.000 0.786 118 A CB -0.266 18.810 19.000 0.127 0.000 1.029 118 A HN 0.570 nan 8.150 nan 0.000 0.495 119 P HA 0.362 nan 4.420 nan 0.000 0.280 119 P C -0.653 176.586 177.300 -0.102 0.000 1.272 119 P CA -0.441 62.622 63.100 -0.062 0.000 0.819 119 P CB 1.475 33.006 31.700 -0.282 0.000 1.122 120 S N -0.303 115.302 115.700 -0.160 0.000 2.472 120 S HA 0.450 4.920 4.470 0.001 0.000 0.303 120 S C -0.458 173.830 174.600 -0.519 0.000 1.099 120 S CA -0.562 57.430 58.200 -0.347 0.000 1.077 120 S CB 0.809 63.748 63.200 -0.435 0.000 1.031 120 S HN 0.188 nan 8.310 nan 0.000 0.487 121 V N 4.808 124.425 119.914 -0.496 0.000 2.376 121 V HA 0.406 4.526 4.120 0.001 0.000 0.287 121 V C -1.526 174.388 176.094 -0.301 0.000 1.015 121 V CA -0.683 61.395 62.300 -0.370 0.000 0.834 121 V CB 0.368 32.067 31.823 -0.207 0.000 1.001 121 V HN 0.781 nan 8.190 nan 0.000 0.428 122 Y N 6.355 126.664 120.300 0.015 0.000 2.341 122 Y HA 0.585 5.136 4.550 0.000 0.000 0.337 122 Y C -2.068 173.855 175.900 0.038 0.000 1.014 122 Y CA -3.369 54.748 58.100 0.028 0.000 1.111 122 Y CB 1.455 39.935 38.460 0.033 0.000 1.194 122 Y HN 0.394 nan 8.280 nan 0.000 0.462 123 P HA 0.287 nan 4.420 nan 0.000 0.282 123 P C -0.982 176.408 177.300 0.149 0.000 1.249 123 P CA -0.286 62.909 63.100 0.159 0.000 0.806 123 P CB 1.707 33.496 31.700 0.147 0.000 0.984 124 L N 2.040 123.344 121.223 0.136 0.000 2.366 124 L HA 0.537 4.877 4.340 0.001 0.000 0.266 124 L C 0.441 177.334 176.870 0.038 0.000 1.010 124 L CA -0.737 54.157 54.840 0.091 0.000 0.879 124 L CB 1.300 43.414 42.059 0.091 0.000 1.228 124 L HN 0.381 nan 8.230 nan 0.000 0.439 125 A N 5.261 128.114 122.820 0.054 0.000 2.303 125 A HA 0.837 5.157 4.320 0.001 0.000 0.317 125 A C -1.881 175.727 177.584 0.039 0.000 1.149 125 A CA -1.160 50.905 52.037 0.046 0.000 0.822 125 A CB 0.515 19.628 19.000 0.190 0.000 1.131 125 A HN 0.467 nan 8.150 nan 0.000 0.493 126 P HA 0.248 nan 4.420 nan 0.000 0.336 126 P C 0.351 177.696 177.300 0.076 0.000 1.435 126 P CA 1.001 64.124 63.100 0.039 0.000 0.860 126 P CB -0.049 31.676 31.700 0.041 0.000 2.095 127 V N -3.777 116.184 119.914 0.078 0.000 5.269 127 V HA 0.411 4.531 4.120 0.001 0.000 0.294 127 V C 0.963 177.106 176.094 0.082 0.000 1.520 127 V CA -0.183 62.158 62.300 0.069 0.000 0.796 127 V CB 0.466 32.315 31.823 0.044 0.000 1.354 127 V HN 0.475 nan 8.190 nan 0.000 0.438 128 C N 0.089 119.424 119.300 0.059 0.000 3.491 128 C HA 0.567 5.028 4.460 0.001 0.000 0.298 128 C C 2.144 177.161 174.990 0.044 0.000 1.424 128 C CA 0.507 59.558 59.018 0.055 0.000 1.772 128 C CB -0.200 27.564 27.740 0.040 0.000 2.447 128 C HN 1.052 nan 8.230 nan 0.000 0.670 129 G N -0.534 108.290 108.800 0.040 0.000 2.744 129 G HA2 0.044 4.005 3.960 0.001 0.000 0.211 129 G HA3 0.044 4.005 3.960 0.001 0.000 0.211 129 G C 0.316 175.236 174.900 0.033 0.000 1.146 129 G CA 0.628 45.747 45.100 0.031 0.000 0.787 129 G HN 0.426 nan 8.290 nan 0.000 0.534 134 T N -0.723 113.863 114.554 0.054 0.000 3.135 134 T HA 0.768 5.119 4.350 0.001 0.000 0.357 134 T C 0.189 174.907 174.700 0.031 0.000 1.112 134 T CA -0.156 61.966 62.100 0.037 0.000 1.290 134 T CB 0.984 69.870 68.868 0.029 0.000 1.018 134 T HN 1.107 nan 8.240 nan 0.000 0.527 135 G N 1.444 110.263 108.800 0.031 0.000 2.335 135 G HA2 0.465 4.425 3.960 0.001 0.000 0.291 135 G HA3 0.465 4.425 3.960 0.001 0.000 0.291 135 G C 0.545 175.459 174.900 0.023 0.000 1.261 135 G CA 0.004 45.118 45.100 0.024 0.000 0.871 135 G HN 0.761 nan 8.290 nan 0.000 0.491 136 S N -0.343 115.367 115.700 0.017 0.000 2.444 136 S HA 0.070 4.540 4.470 0.001 0.000 0.225 136 S C 1.288 175.898 174.600 0.016 0.000 1.042 136 S CA 2.043 60.251 58.200 0.014 0.000 1.132 136 S CB -0.677 62.529 63.200 0.010 0.000 1.099 136 S HN 1.242 nan 8.310 nan 0.000 0.417 137 S N -0.656 115.052 115.700 0.013 0.000 2.810 137 S HA 0.798 5.269 4.470 0.001 0.000 0.315 137 S C -1.009 173.597 174.600 0.009 0.000 1.138 137 S CA -0.440 57.766 58.200 0.009 0.000 0.889 137 S CB 1.832 65.028 63.200 -0.006 0.000 1.236 137 S HN 0.626 nan 8.310 nan 0.000 0.548 138 V N 1.118 121.027 119.914 -0.008 0.000 2.841 138 V HA 0.699 4.820 4.120 0.001 0.000 0.310 138 V C -1.397 174.633 176.094 -0.108 0.000 1.090 138 V CA -0.140 62.143 62.300 -0.028 0.000 0.930 138 V CB 2.103 33.941 31.823 0.025 0.000 1.014 138 V HN 0.922 nan 8.190 nan 0.000 0.425 139 T N 7.607 122.086 114.554 -0.124 0.000 2.792 139 T HA 0.690 5.040 4.350 0.001 0.000 0.280 139 T C -0.915 173.641 174.700 -0.241 0.000 0.990 139 T CA -0.292 61.708 62.100 -0.167 0.000 0.960 139 T CB 1.170 69.987 68.868 -0.085 0.000 0.939 139 T HN 0.396 nan 8.240 nan 0.000 0.439 140 L N 2.310 123.320 121.223 -0.354 0.000 2.322 140 L HA 0.921 5.261 4.340 0.001 0.000 0.269 140 L C 0.721 177.463 176.870 -0.214 0.000 1.012 140 L CA -0.241 54.367 54.840 -0.386 0.000 0.815 140 L CB 1.683 43.364 42.059 -0.630 0.000 1.295 140 L HN 0.844 nan 8.230 nan 0.000 0.438 141 G N -0.940 107.851 108.800 -0.015 0.000 2.798 141 G HA2 0.610 4.571 3.960 0.001 0.000 0.286 141 G HA3 0.610 4.571 3.960 0.001 0.000 0.286 141 G C -1.944 173.191 174.900 0.392 0.000 1.389 141 G CA -0.451 44.768 45.100 0.199 0.000 0.894 141 G HN 0.674 nan 8.290 nan 0.000 0.488 142 c N 0.254 119.071 118.600 0.362 0.000 2.716 142 c HA 0.653 5.223 4.570 0.001 0.000 0.366 142 c C -1.359 172.815 174.090 0.140 0.000 1.073 142 c CA -0.719 55.732 56.329 0.203 0.000 1.260 142 c CB 0.222 42.738 42.510 0.009 0.000 1.755 142 c HN 0.815 nan 8.230 nan 0.000 0.475 143 L N 6.937 128.233 121.223 0.123 0.000 2.296 143 L HA 0.810 5.150 4.340 0.001 0.000 0.286 143 L C -0.726 176.169 176.870 0.041 0.000 1.023 143 L CA 0.023 54.941 54.840 0.129 0.000 0.812 143 L CB 1.706 43.896 42.059 0.219 0.000 1.223 143 L HN 0.530 nan 8.230 nan 0.000 0.421 144 V N 5.639 125.578 119.914 0.041 0.000 2.326 144 V HA 0.501 4.621 4.120 0.001 0.000 0.281 144 V C -0.073 176.087 176.094 0.111 0.000 1.015 144 V CA -0.709 61.581 62.300 -0.017 0.000 0.823 144 V CB 1.083 32.874 31.823 -0.054 0.000 1.009 144 V HN 0.746 nan 8.190 nan 0.000 0.436 145 K N 2.816 123.246 120.400 0.050 0.000 2.267 145 K HA 0.672 4.992 4.320 0.001 0.000 0.246 145 K C 0.633 177.320 176.600 0.145 0.000 0.954 145 K CA -0.056 56.314 56.287 0.137 0.000 0.824 145 K CB 1.839 34.446 32.500 0.178 0.000 1.167 145 K HN 0.965 nan 8.250 nan 0.000 0.431 146 G N 3.280 112.149 108.800 0.115 0.000 2.363 146 G HA2 -0.261 3.699 3.960 0.001 0.000 0.286 146 G HA3 -0.261 3.699 3.960 0.001 0.000 0.286 146 G C -0.868 174.110 174.900 0.130 0.000 0.975 146 G CA 1.134 46.275 45.100 0.068 0.000 1.309 146 G HN 0.592 nan 8.290 nan 0.000 0.491 147 Y N -1.405 118.928 120.300 0.056 0.000 2.634 147 Y HA 0.892 5.442 4.550 0.001 0.000 0.340 147 Y C -0.643 175.417 175.900 0.265 0.000 1.058 147 Y CA -3.118 54.991 58.100 0.015 0.000 1.081 147 Y CB 1.520 39.803 38.460 -0.294 0.000 1.295 147 Y HN 0.615 nan 8.280 nan 0.000 0.487 148 F N 2.512 122.602 119.950 0.234 0.000 2.669 148 F HA 0.598 5.125 4.527 0.001 0.000 0.315 148 F C -3.117 172.923 175.800 0.399 0.000 1.109 148 F CA -1.755 56.419 58.000 0.289 0.000 1.028 148 F CB 2.235 41.323 39.000 0.146 0.000 1.287 148 F HN 0.473 nan 8.300 nan 0.000 0.452 149 P HA 0.257 nan 4.420 nan 0.000 0.310 149 P C -0.991 176.261 177.300 -0.079 0.000 1.309 149 P CA -0.265 62.357 63.100 -0.796 0.000 0.769 149 P CB 1.312 32.448 31.700 -0.939 0.000 1.327 150 E N 0.188 120.227 120.200 -0.269 0.000 2.374 150 E HA 0.250 4.600 4.350 0.001 0.000 0.260 150 E C -1.764 174.791 176.600 -0.075 0.000 1.101 150 E CA -0.947 55.338 56.400 -0.193 0.000 0.907 150 E CB 0.188 29.614 29.700 -0.456 0.000 1.014 150 E HN 0.441 nan 8.360 nan 0.000 0.427 151 P HA 0.385 nan 4.420 nan 0.000 0.332 151 P C -1.130 176.186 177.300 0.027 0.000 1.256 151 P CA -0.530 62.566 63.100 -0.008 0.000 0.819 151 P CB 1.310 32.981 31.700 -0.048 0.000 1.377 152 V N -3.713 116.149 119.914 -0.086 0.000 2.841 152 V HA 0.757 4.877 4.120 0.001 0.000 0.310 152 V C -0.376 175.644 176.094 -0.124 0.000 1.090 152 V CA -0.698 61.495 62.300 -0.179 0.000 0.930 152 V CB 0.980 32.504 31.823 -0.497 0.000 1.014 152 V HN 0.761 nan 8.190 nan 0.000 0.425 153 T N 2.838 117.326 114.554 -0.109 0.000 2.794 153 T HA 0.790 5.140 4.350 0.001 0.000 0.280 153 T C -0.601 174.026 174.700 -0.122 0.000 0.987 153 T CA -0.473 61.574 62.100 -0.090 0.000 0.993 153 T CB 1.624 70.451 68.868 -0.067 0.000 0.939 153 T HN 1.003 nan 8.240 nan 0.000 0.449 163 S N -0.479 115.239 115.700 0.030 0.000 3.319 163 S HA -0.214 4.256 4.470 0.001 0.000 0.319 163 S C 1.237 175.847 174.600 0.017 0.000 1.236 163 S CA 2.010 60.214 58.200 0.007 0.000 0.964 163 S CB -1.159 62.046 63.200 0.009 0.000 1.040 163 S HN 1.108 nan 8.310 nan 0.000 0.620 164 G N -0.839 107.986 108.800 0.042 0.000 2.192 164 G HA2 -0.246 3.714 3.960 0.001 0.000 0.193 164 G HA3 -0.246 3.714 3.960 0.001 0.000 0.193 164 G C 0.688 175.619 174.900 0.051 0.000 0.999 164 G CA 0.620 45.746 45.100 0.044 0.000 0.659 164 G HN 1.372 nan 8.290 nan 0.000 0.503 165 S N -0.943 114.793 115.700 0.059 0.000 2.470 165 S HA 0.402 4.872 4.470 0.001 0.000 0.225 165 S C 0.918 175.551 174.600 0.054 0.000 1.006 165 S CA 0.878 59.107 58.200 0.049 0.000 0.934 165 S CB 0.383 63.611 63.200 0.046 0.000 0.778 165 S HN 1.004 nan 8.310 nan 0.000 0.517 166 L N 2.568 123.842 121.223 0.085 0.000 2.314 166 L HA 0.557 4.897 4.340 0.001 0.000 0.275 166 L C 0.377 177.291 176.870 0.073 0.000 1.068 166 L CA -0.063 54.818 54.840 0.069 0.000 0.894 166 L CB 0.461 42.576 42.059 0.093 0.000 1.275 166 L HN 0.070 nan 8.230 nan 0.000 0.432 167 S N 0.321 116.036 115.700 0.026 0.000 2.502 167 S HA 0.206 4.676 4.470 0.001 0.000 0.228 167 S C 0.839 175.415 174.600 -0.040 0.000 1.061 167 S CA -0.051 58.157 58.200 0.014 0.000 0.935 167 S CB 0.184 63.389 63.200 0.009 0.000 0.809 167 S HN 0.619 nan 8.310 nan 0.000 0.510 168 S N 1.010 116.674 115.700 -0.060 0.000 2.603 168 S HA 0.560 5.030 4.470 0.001 0.000 0.268 168 S C 0.843 175.352 174.600 -0.152 0.000 1.317 168 S CA 0.102 58.245 58.200 -0.096 0.000 1.012 168 S CB 0.458 63.616 63.200 -0.071 0.000 0.926 168 S HN 0.766 nan 8.310 nan 0.000 0.539 172 H N 1.598 120.637 119.070 -0.051 0.000 2.924 172 H HA 0.564 5.120 4.556 0.000 0.000 0.333 172 H C -0.871 174.337 175.328 -0.199 0.000 0.979 172 H CA -0.368 55.552 56.048 -0.214 0.000 1.326 172 H CB 2.314 31.892 29.762 -0.306 0.000 1.600 172 H HN 0.621 nan 8.280 nan 0.000 0.520 173 T N 5.180 119.669 114.554 -0.108 0.000 2.788 173 T HA 0.317 4.667 4.350 0.001 0.000 0.296 173 T C 0.139 174.757 174.700 -0.138 0.000 1.009 173 T CA -0.547 61.558 62.100 0.008 0.000 0.949 173 T CB -0.008 68.900 68.868 0.066 0.000 0.946 173 T HN 0.146 nan 8.240 nan 0.000 0.453 174 F N 3.526 123.543 119.950 0.112 0.000 2.399 174 F HA 0.396 4.923 4.527 0.000 0.000 0.342 174 F C -1.729 174.119 175.800 0.079 0.000 1.106 174 F CA -2.595 55.455 58.000 0.083 0.000 1.196 174 F CB -0.230 38.813 39.000 0.071 0.000 1.163 174 F HN 0.316 nan 8.300 nan 0.000 0.547 175 P HA 0.107 nan 4.420 nan 0.000 0.265 175 P C -0.766 176.647 177.300 0.188 0.000 1.187 175 P CA -0.123 63.071 63.100 0.157 0.000 0.766 175 P CB 0.426 32.203 31.700 0.128 0.000 0.820 176 A N 2.749 125.670 122.820 0.169 0.000 2.386 176 A HA 0.461 4.781 4.320 0.001 0.000 0.248 176 A C -0.050 177.684 177.584 0.250 0.000 1.082 176 A CA -0.245 51.924 52.037 0.220 0.000 0.789 176 A CB 0.026 19.150 19.000 0.207 0.000 1.025 176 A HN 0.434 nan 8.150 nan 0.000 0.490 177 V N 0.563 120.617 119.914 0.233 0.000 2.448 177 V HA 0.590 4.711 4.120 0.001 0.000 0.295 177 V C -0.360 175.773 176.094 0.065 0.000 1.025 177 V CA -0.963 61.428 62.300 0.153 0.000 0.859 177 V CB 1.065 32.937 31.823 0.082 0.000 0.988 177 V HN 0.790 nan 8.190 nan 0.000 0.431 178 L N 4.783 125.972 121.223 -0.055 0.000 2.315 178 L HA 0.523 4.864 4.340 0.001 0.000 0.283 178 L C -0.147 176.592 176.870 -0.218 0.000 1.089 178 L CA 0.812 55.428 54.840 -0.374 0.000 0.833 178 L CB 0.344 42.143 42.059 -0.432 0.000 1.170 178 L HN 0.811 nan 8.230 nan 0.000 0.442 179 Q N 3.913 123.579 119.800 -0.224 0.000 2.323 179 Q HA 0.500 4.840 4.340 0.001 0.000 0.271 179 Q C -0.128 175.780 176.000 -0.154 0.000 1.048 179 Q CA -0.507 55.212 55.803 -0.140 0.000 0.792 179 Q CB 2.040 30.730 28.738 -0.080 0.000 1.280 179 Q HN 0.855 nan 8.270 nan 0.000 0.441 184 L N 1.118 122.156 121.223 -0.308 0.000 2.436 184 L HA 0.440 4.781 4.340 0.001 0.000 0.268 184 L C -0.802 175.854 176.870 -0.357 0.000 0.974 184 L CA -0.836 53.860 54.840 -0.240 0.000 0.826 184 L CB 1.877 43.865 42.059 -0.119 0.000 1.291 184 L HN -0.165 nan 8.230 nan 0.000 0.406 185 Y N 0.845 120.904 120.300 -0.403 0.000 2.301 185 Y HA 0.434 4.984 4.550 0.001 0.000 0.325 185 Y C 0.550 176.236 175.900 -0.356 0.000 1.203 185 Y CA -0.036 57.751 58.100 -0.522 0.000 1.255 185 Y CB 1.651 39.500 38.460 -1.019 0.000 1.232 185 Y HN 0.385 nan 8.280 nan 0.000 0.501 186 T N 4.757 119.358 114.554 0.079 0.000 2.886 186 T HA 0.622 4.973 4.350 0.001 0.000 0.292 186 T C -1.454 173.380 174.700 0.224 0.000 1.012 186 T CA -0.730 61.466 62.100 0.160 0.000 0.982 186 T CB 1.088 70.014 68.868 0.098 0.000 1.018 186 T HN 0.573 nan 8.240 nan 0.000 0.451 187 L N 2.439 123.814 121.223 0.254 0.000 2.472 187 L HA 0.832 5.172 4.340 0.001 0.000 0.260 187 L C -0.792 176.191 176.870 0.188 0.000 0.963 187 L CA -0.468 54.510 54.840 0.231 0.000 0.829 187 L CB 1.999 44.213 42.059 0.258 0.000 1.348 187 L HN 0.796 nan 8.230 nan 0.000 0.408 188 S N 2.151 117.980 115.700 0.215 0.000 2.638 188 S HA 0.863 5.333 4.470 0.001 0.000 0.302 188 S C -0.759 174.074 174.600 0.388 0.000 1.096 188 S CA -0.618 57.711 58.200 0.216 0.000 0.953 188 S CB 1.915 65.171 63.200 0.093 0.000 1.107 188 S HN 0.767 nan 8.310 nan 0.000 0.503 189 S N 0.577 116.512 115.700 0.391 0.000 2.543 189 S HA 0.700 5.171 4.470 0.001 0.000 0.271 189 S C -1.050 173.886 174.600 0.561 0.000 1.148 189 S CA -0.425 58.084 58.200 0.516 0.000 0.914 189 S CB 1.174 64.629 63.200 0.426 0.000 1.096 189 S HN 1.490 nan 8.310 nan 0.000 0.471 190 S N 2.650 118.630 115.700 0.466 0.000 2.566 190 S HA 0.878 5.348 4.470 0.001 0.000 0.298 190 S C -0.889 173.636 174.600 -0.125 0.000 1.083 190 S CA -0.726 57.586 58.200 0.187 0.000 0.978 190 S CB 1.604 64.928 63.200 0.206 0.000 1.073 190 S HN 1.193 nan 8.310 nan 0.000 0.491 191 V N 1.469 121.073 119.914 -0.517 0.000 2.789 191 V HA 0.788 4.909 4.120 0.001 0.000 0.311 191 V C -1.092 174.728 176.094 -0.457 0.000 1.073 191 V CA -0.090 61.788 62.300 -0.704 0.000 0.921 191 V CB 2.245 33.186 31.823 -1.470 0.000 1.009 191 V HN 1.144 nan 8.190 nan 0.000 0.426 192 T N 5.780 120.142 114.554 -0.320 0.000 2.824 192 T HA 0.745 5.095 4.350 0.001 0.000 0.282 192 T C -0.564 174.030 174.700 -0.177 0.000 0.993 192 T CA -0.231 61.742 62.100 -0.212 0.000 0.967 192 T CB 1.424 70.221 68.868 -0.120 0.000 0.960 192 T HN 1.178 nan 8.240 nan 0.000 0.441 193 V N 0.040 119.871 119.914 -0.138 0.000 3.156 193 V HA 0.786 4.906 4.120 0.001 0.000 0.310 193 V C -0.005 176.072 176.094 -0.028 0.000 1.234 193 V CA -1.351 60.902 62.300 -0.078 0.000 1.065 193 V CB 1.237 33.021 31.823 -0.064 0.000 1.088 193 V HN 0.834 nan 8.190 nan 0.000 0.451 194 T N 0.214 114.768 114.554 0.000 0.000 2.928 194 T HA 0.125 4.475 4.350 0.001 0.000 0.305 194 T C 1.214 175.943 174.700 0.049 0.000 1.035 194 T CA 0.730 62.841 62.100 0.019 0.000 1.145 194 T CB 0.923 69.804 68.868 0.021 0.000 0.963 194 T HN 1.268 nan 8.240 nan 0.000 0.545 195 S N 1.795 117.523 115.700 0.047 0.000 2.571 195 S HA -0.057 4.414 4.470 0.001 0.000 0.245 195 S C 0.923 175.573 174.600 0.083 0.000 0.976 195 S CA 0.540 58.784 58.200 0.073 0.000 0.954 195 S CB -0.665 62.566 63.200 0.053 0.000 0.756 195 S HN 0.892 nan 8.310 nan 0.000 0.535 199 W N 4.771 126.066 121.300 -0.008 0.000 2.606 199 W HA 0.708 5.368 4.660 0.000 0.000 0.332 199 W C -2.752 173.768 176.519 0.002 0.000 1.052 199 W CA -1.778 55.566 57.345 -0.002 0.000 1.223 199 W CB 1.579 31.034 29.460 -0.010 0.000 1.383 199 W HN -0.085 nan 8.180 nan 0.000 0.524 203 Q N 2.819 122.624 119.800 0.009 0.000 2.341 203 Q HA 0.562 4.903 4.340 0.001 0.000 0.268 203 Q C -0.696 175.402 176.000 0.163 0.000 1.013 203 Q CA -0.374 55.473 55.803 0.073 0.000 0.798 203 Q CB 1.846 30.636 28.738 0.087 0.000 1.253 203 Q HN 0.476 nan 8.270 nan 0.000 0.457 204 S N 2.659 118.440 115.700 0.134 0.000 2.558 204 S HA 0.205 4.675 4.470 0.001 0.000 0.291 204 S C 0.136 174.894 174.600 0.264 0.000 1.306 204 S CA -0.053 58.273 58.200 0.209 0.000 1.056 204 S CB 0.383 63.666 63.200 0.137 0.000 0.836 204 S HN 0.529 nan 8.310 nan 0.000 0.504 205 I N 2.350 123.127 120.570 0.344 0.000 2.447 205 I HA 0.348 4.518 4.170 0.001 0.000 0.287 205 I C 0.047 176.349 176.117 0.308 0.000 1.023 205 I CA -0.386 61.087 61.300 0.289 0.000 1.083 205 I CB 2.168 40.269 38.000 0.169 0.000 1.245 205 I HN 0.698 nan 8.210 nan 0.000 0.434 209 N N 3.568 122.047 118.700 -0.368 0.000 2.444 209 N HA 0.639 5.379 4.740 0.001 0.000 0.262 209 N C -0.844 174.521 175.510 -0.243 0.000 0.974 209 N CA -0.437 52.478 53.050 -0.226 0.000 0.933 209 N CB 1.840 40.234 38.487 -0.154 0.000 1.137 209 N HN 0.466 nan 8.380 nan 0.000 0.498 210 V N 1.010 120.804 119.914 -0.200 0.000 2.448 210 V HA 0.840 4.960 4.120 0.001 0.000 0.295 210 V C -0.191 175.817 176.094 -0.144 0.000 1.025 210 V CA -0.878 61.305 62.300 -0.196 0.000 0.859 210 V CB 1.265 32.959 31.823 -0.215 0.000 0.988 210 V HN 0.755 nan 8.190 nan 0.000 0.431 211 A N 3.162 125.903 122.820 -0.132 0.000 2.355 211 A HA 0.750 5.070 4.320 0.001 0.000 0.317 211 A C -0.708 176.846 177.584 -0.051 0.000 1.094 211 A CA -0.502 51.484 52.037 -0.084 0.000 0.764 211 A CB 0.980 19.933 19.000 -0.077 0.000 1.230 211 A HN 1.008 nan 8.150 nan 0.000 0.448 212 H N 4.092 123.070 119.070 -0.153 0.000 2.917 212 H HA 0.270 4.827 4.556 0.001 0.000 0.279 212 H C -2.416 172.855 175.328 -0.096 0.000 1.211 212 H CA -1.842 54.111 56.048 -0.158 0.000 1.534 212 H CB 1.752 31.406 29.762 -0.180 0.000 1.581 212 H HN 0.389 nan 8.280 nan 0.000 0.510 213 P HA -0.224 nan 4.420 nan 0.000 0.213 213 P C 1.563 178.646 177.300 -0.361 0.000 1.176 213 P CA 2.491 65.444 63.100 -0.246 0.000 0.919 213 P CB 0.072 31.672 31.700 -0.167 0.000 0.791 214 A N -0.332 122.187 122.820 -0.501 0.000 2.038 214 A HA -0.287 4.033 4.320 0.001 0.000 0.224 214 A C 2.070 179.467 177.584 -0.311 0.000 1.190 214 A CA 2.915 54.712 52.037 -0.400 0.000 0.668 214 A CB -1.634 17.136 19.000 -0.383 0.000 0.820 214 A HN 0.428 nan 8.150 nan 0.000 0.474 215 S N -3.252 112.198 115.700 -0.416 0.000 2.629 215 S HA 0.377 4.847 4.470 0.001 0.000 0.236 215 S C 0.489 175.041 174.600 -0.080 0.000 1.010 215 S CA 0.772 58.897 58.200 -0.126 0.000 0.981 215 S CB -0.070 63.169 63.200 0.065 0.000 0.919 215 S HN 0.923 nan 8.310 nan 0.000 0.514 216 S N 1.337 116.962 115.700 -0.125 0.000 3.682 216 S HA -0.130 4.340 4.470 0.001 0.000 0.354 216 S C 0.124 174.700 174.600 -0.041 0.000 1.034 216 S CA 1.012 59.168 58.200 -0.075 0.000 1.084 216 S CB -2.346 60.823 63.200 -0.051 0.000 0.903 216 S HN 0.831 nan 8.310 nan 0.000 0.470 217 T N 1.928 116.465 114.554 -0.027 0.000 2.867 217 T HA 0.616 4.966 4.350 0.001 0.000 0.282 217 T C -0.076 174.612 174.700 -0.020 0.000 1.000 217 T CA -0.700 61.401 62.100 0.001 0.000 1.042 217 T CB 1.596 70.496 68.868 0.054 0.000 0.973 217 T HN 0.258 nan 8.240 nan 0.000 0.465 218 K N 1.910 122.292 120.400 -0.030 0.000 2.695 218 K HA 0.536 4.856 4.320 0.001 0.000 0.255 218 K C -1.242 175.329 176.600 -0.048 0.000 1.016 218 K CA -0.775 55.484 56.287 -0.046 0.000 0.928 218 K CB 1.930 34.406 32.500 -0.041 0.000 1.235 218 K HN 0.545 nan 8.250 nan 0.000 0.467 219 V N -1.348 118.527 119.914 -0.066 0.000 2.789 219 V HA 0.599 4.719 4.120 0.001 0.000 0.311 219 V C -0.953 175.093 176.094 -0.079 0.000 1.073 219 V CA -0.838 61.424 62.300 -0.063 0.000 0.921 219 V CB 2.237 34.020 31.823 -0.067 0.000 1.009 219 V HN 0.513 nan 8.190 nan 0.000 0.426 220 D N 2.291 122.656 120.400 -0.058 0.000 2.228 220 D HA 0.654 5.294 4.640 0.001 0.000 0.247 220 D C -0.860 175.414 176.300 -0.044 0.000 0.995 220 D CA -0.428 53.536 54.000 -0.060 0.000 0.903 220 D CB 2.416 43.198 40.800 -0.031 0.000 1.205 220 D HN 0.649 nan 8.370 nan 0.000 0.459 221 K N 1.196 121.569 120.400 -0.045 0.000 2.690 221 K HA 0.165 4.485 4.320 0.001 0.000 0.243 221 K C -0.931 175.697 176.600 0.047 0.000 0.982 221 K CA -0.532 55.753 56.287 -0.003 0.000 0.955 221 K CB 1.065 33.549 32.500 -0.026 0.000 1.185 221 K HN 0.167 nan 8.250 nan 0.000 0.467 222 K N 5.076 125.527 120.400 0.084 0.000 2.270 222 K HA 0.242 4.563 4.320 0.001 0.000 0.276 222 K C 0.012 176.727 176.600 0.191 0.000 1.023 222 K CA -0.510 55.861 56.287 0.141 0.000 0.955 222 K CB 0.517 33.093 32.500 0.126 0.000 0.975 222 K HN 0.476 nan 8.250 nan 0.000 0.471 227 P HA 0.118 nan 4.420 nan 0.000 0.268 227 P C -0.129 177.250 177.300 0.131 0.000 1.205 227 P CA -0.168 63.039 63.100 0.179 0.000 0.771 227 P CB 0.526 32.168 31.700 -0.097 0.000 0.858 228 R N 1.661 122.249 120.500 0.146 0.000 2.679 228 R HA 0.385 4.726 4.340 0.001 0.000 0.269 228 R C 1.387 177.722 176.300 0.058 0.000 1.076 228 R CA 0.514 56.671 56.100 0.095 0.000 1.160 228 R CB -0.578 29.777 30.300 0.091 0.000 1.054 228 R HN 0.848 nan 8.270 nan 0.000 0.507 229 G N 2.091 110.917 108.800 0.042 0.000 2.591 229 G HA2 -0.294 3.667 3.960 0.001 0.000 0.298 229 G HA3 -0.294 3.667 3.960 0.001 0.000 0.298 229 G C -2.030 172.881 174.900 0.017 0.000 1.195 229 G CA -0.486 44.630 45.100 0.027 0.000 0.989 229 G HN 0.524 nan 8.290 nan 0.000 0.551 230 P HA 0.395 nan 4.420 nan 0.000 0.265 230 P C 0.378 177.670 177.300 -0.013 0.000 1.193 230 P CA 1.175 64.273 63.100 -0.003 0.000 0.765 230 P CB 0.862 32.557 31.700 -0.008 0.000 0.823 231 T N 0.000 114.544 114.554 -0.017 0.000 3.816 231 T HA 0.000 4.350 4.350 0.001 0.000 0.228 231 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 231 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 231 T HN 0.000 nan 8.240 nan 0.000 0.658