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_B 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 0.000 176.354 176.300 0.090 0.000 0.893 1 R CA 0.000 56.158 56.100 0.097 0.000 0.921 1 R CB 0.000 30.341 30.300 0.068 0.000 0.687 2 V N 1.743 121.693 119.914 0.061 0.000 2.546 2 V HA 0.381 4.500 4.120 -0.000 0.000 0.284 2 V C -0.906 175.164 176.094 -0.039 0.000 1.050 2 V CA 0.316 62.606 62.300 -0.017 0.000 0.981 2 V CB 1.373 33.059 31.823 -0.228 0.000 0.990 2 V HN 0.549 nan 8.190 nan 0.000 0.474 3 Q N 5.516 125.297 119.800 -0.033 0.000 2.305 3 Q HA 0.544 4.884 4.340 -0.000 0.000 0.271 3 Q C -1.795 174.185 176.000 -0.032 0.000 1.046 3 Q CA -0.735 55.057 55.803 -0.019 0.000 0.798 3 Q CB 2.489 31.229 28.738 0.003 0.000 1.286 3 Q HN 0.620 nan 8.270 nan 0.000 0.435 4 L N 1.542 122.749 121.223 -0.027 0.000 2.330 4 L HA 0.533 4.873 4.340 -0.000 0.000 0.271 4 L C -0.488 176.366 176.870 -0.027 0.000 1.013 4 L CA -0.334 54.478 54.840 -0.045 0.000 0.816 4 L CB 1.692 43.713 42.059 -0.063 0.000 1.287 4 L HN 0.548 nan 8.230 nan 0.000 0.435 5 Q N 1.275 121.037 119.800 -0.064 0.000 2.275 5 Q HA 0.443 4.783 4.340 -0.000 0.000 0.258 5 Q C -1.633 174.327 176.000 -0.066 0.000 0.960 5 Q CA -0.743 55.037 55.803 -0.038 0.000 0.801 5 Q CB 1.808 30.530 28.738 -0.026 0.000 1.302 5 Q HN 0.607 nan 8.270 nan 0.000 0.433 6 Q N 0.932 120.720 119.800 -0.021 0.000 2.260 6 Q HA 0.655 4.995 4.340 -0.000 0.000 0.242 6 Q C -0.848 175.155 176.000 0.004 0.000 0.932 6 Q CA -0.261 55.547 55.803 0.009 0.000 0.891 6 Q CB 1.927 30.725 28.738 0.100 0.000 1.222 6 Q HN 0.610 nan 8.270 nan 0.000 0.453 7 S N -0.971 114.734 115.700 0.008 0.000 2.537 7 S HA 0.949 5.419 4.470 -0.000 0.000 0.270 7 S C -0.464 174.123 174.600 -0.023 0.000 1.142 7 S CA -0.242 57.951 58.200 -0.013 0.000 0.870 7 S CB 1.964 65.154 63.200 -0.016 0.000 1.112 7 S HN 1.030 nan 8.310 nan 0.000 0.466 8 G N 0.861 109.633 108.800 -0.047 0.000 2.315 8 G HA2 0.547 4.507 3.960 -0.000 0.000 0.294 8 G HA3 0.547 4.507 3.960 -0.000 0.000 0.294 8 G C -3.523 171.326 174.900 -0.086 0.000 1.300 8 G CA -0.735 44.319 45.100 -0.076 0.000 0.843 8 G HN 0.753 nan 8.290 nan 0.000 0.527 9 P HA 0.414 nan 4.420 nan 0.000 0.272 9 P C 0.855 178.096 177.300 -0.098 0.000 1.230 9 P CA 0.458 63.502 63.100 -0.094 0.000 0.788 9 P CB 1.206 32.849 31.700 -0.095 0.000 0.949 10 G N 0.048 108.792 108.800 -0.092 0.000 2.762 10 G HA2 0.237 4.196 3.960 -0.000 0.000 0.209 10 G HA3 0.237 4.196 3.960 -0.000 0.000 0.209 10 G C -0.348 174.499 174.900 -0.090 0.000 1.134 10 G CA 0.322 45.366 45.100 -0.093 0.000 0.781 10 G HN 0.418 nan 8.290 nan 0.000 0.528 11 L N 0.860 122.037 121.223 -0.076 0.000 2.408 11 L HA 0.791 5.131 4.340 -0.000 0.000 0.268 11 L C -1.340 175.515 176.870 -0.025 0.000 0.986 11 L CA -1.022 53.791 54.840 -0.044 0.000 0.820 11 L CB 2.525 44.567 42.059 -0.028 0.000 1.303 11 L HN -0.141 nan 8.230 nan 0.000 0.411 12 V N 3.991 123.903 119.914 -0.005 0.000 2.841 12 V HA 0.521 4.641 4.120 -0.000 0.000 0.310 12 V C -0.512 175.594 176.094 0.020 0.000 1.090 12 V CA -0.957 61.336 62.300 -0.012 0.000 0.930 12 V CB 2.318 34.114 31.823 -0.046 0.000 1.014 12 V HN 0.709 nan 8.190 nan 0.000 0.425 13 K N 3.530 123.939 120.400 0.016 0.000 2.118 13 K HA 0.469 4.789 4.320 -0.000 0.000 0.267 13 K C -2.636 173.973 176.600 0.016 0.000 0.991 13 K CA -1.654 54.650 56.287 0.028 0.000 0.916 13 K CB 0.991 33.505 32.500 0.023 0.000 1.041 13 K HN 0.352 nan 8.250 nan 0.000 0.455 14 P HA -0.159 nan 4.420 nan 0.000 0.264 14 P C 0.089 177.391 177.300 0.003 0.000 1.179 14 P CA 0.914 64.023 63.100 0.016 0.000 0.763 14 P CB 0.512 32.224 31.700 0.020 0.000 0.806 15 S N -0.371 115.328 115.700 -0.002 0.000 2.691 15 S HA -0.244 4.225 4.470 -0.000 0.000 0.262 15 S C 0.355 174.943 174.600 -0.020 0.000 1.284 15 S CA 0.863 59.057 58.200 -0.010 0.000 1.372 15 S CB -2.194 61.001 63.200 -0.008 0.000 1.693 15 S HN 0.580 nan 8.310 nan 0.000 0.647 16 Q N 1.079 120.866 119.800 -0.023 0.000 2.222 16 Q HA 0.691 5.031 4.340 -0.000 0.000 0.211 16 Q C -0.255 175.713 176.000 -0.053 0.000 1.013 16 Q CA -0.248 55.534 55.803 -0.036 0.000 0.993 16 Q CB 0.829 29.547 28.738 -0.034 0.000 1.151 16 Q HN 0.429 nan 8.270 nan 0.000 0.544 17 S N 0.734 116.393 115.700 -0.068 0.000 2.508 17 S HA 0.380 4.850 4.470 -0.000 0.000 0.284 17 S C -0.648 173.880 174.600 -0.121 0.000 1.192 17 S CA -0.682 57.461 58.200 -0.094 0.000 1.070 17 S CB 0.593 63.736 63.200 -0.095 0.000 1.004 17 S HN 0.365 nan 8.310 nan 0.000 0.493 18 L N 2.912 124.036 121.223 -0.164 0.000 2.289 18 L HA 0.576 4.915 4.340 -0.000 0.000 0.285 18 L C -0.278 176.439 176.870 -0.255 0.000 1.049 18 L CA -0.179 54.524 54.840 -0.227 0.000 0.804 18 L CB 1.472 43.343 42.059 -0.314 0.000 1.195 18 L HN 0.669 nan 8.230 nan 0.000 0.428 19 S N 6.040 121.598 115.700 -0.236 0.000 2.707 19 S HA 0.624 5.094 4.470 -0.000 0.000 0.312 19 S C -0.920 173.553 174.600 -0.213 0.000 1.116 19 S CA -0.656 57.418 58.200 -0.209 0.000 1.078 19 S CB 0.687 63.806 63.200 -0.135 0.000 0.997 19 S HN 0.562 nan 8.310 nan 0.000 0.477 20 L N 3.395 124.446 121.223 -0.286 0.000 2.333 20 L HA 0.697 5.037 4.340 -0.000 0.000 0.269 20 L C -0.088 176.779 176.870 -0.005 0.000 1.010 20 L CA -0.811 53.878 54.840 -0.252 0.000 0.818 20 L CB 2.529 44.245 42.059 -0.571 0.000 1.306 20 L HN 0.501 nan 8.230 nan 0.000 0.430 21 T N -0.032 114.574 114.554 0.086 0.000 2.893 21 T HA 0.381 4.730 4.350 -0.000 0.000 0.291 21 T C -1.327 173.332 174.700 -0.069 0.000 1.028 21 T CA -0.415 61.702 62.100 0.028 0.000 0.995 21 T CB 1.906 70.807 68.868 0.055 0.000 1.051 21 T HN 0.641 nan 8.240 nan 0.000 0.470 22 c N 3.242 121.577 118.600 -0.442 0.000 2.383 22 c HA 0.657 5.227 4.570 -0.000 0.000 0.330 22 c C -0.009 173.786 174.090 -0.493 0.000 1.168 22 c CA -0.301 55.671 56.329 -0.594 0.000 1.374 22 c CB -0.562 41.121 42.510 -1.379 0.000 2.014 22 c HN 0.936 nan 8.230 nan 0.000 0.439 23 T N 5.428 119.828 114.554 -0.257 0.000 2.771 23 T HA 0.489 4.839 4.350 -0.000 0.000 0.291 23 T C -0.127 174.519 174.700 -0.091 0.000 0.954 23 T CA -0.234 61.777 62.100 -0.148 0.000 1.045 23 T CB 1.123 69.940 68.868 -0.085 0.000 0.917 23 T HN 0.584 nan 8.240 nan 0.000 0.484 24 V N 4.350 124.244 119.914 -0.034 0.000 2.435 24 V HA 0.695 4.815 4.120 -0.000 0.000 0.290 24 V C 0.505 176.605 176.094 0.009 0.000 1.030 24 V CA -0.824 61.474 62.300 -0.003 0.000 0.881 24 V CB 1.594 33.440 31.823 0.039 0.000 0.983 24 V HN 1.111 nan 8.190 nan 0.000 0.445 25 T N -0.087 114.472 114.554 0.008 0.000 2.906 25 T HA 0.701 5.051 4.350 -0.000 0.000 0.295 25 T C 0.682 175.409 174.700 0.045 0.000 1.061 25 T CA -0.007 62.107 62.100 0.024 0.000 1.000 25 T CB 1.776 70.653 68.868 0.014 0.000 1.103 25 T HN 1.772 nan 8.240 nan 0.000 0.486 26 G N -0.018 108.817 108.800 0.058 0.000 2.159 26 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.256 26 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.256 26 G C -0.261 174.744 174.900 0.176 0.000 0.977 26 G CA 0.488 45.640 45.100 0.087 0.000 0.652 26 G HN 1.272 nan 8.290 nan 0.000 0.531 27 Y N -0.584 119.719 120.300 0.006 0.000 2.527 27 Y HA 0.494 5.044 4.550 -0.000 0.000 0.328 27 Y C -0.193 175.725 175.900 0.030 0.000 1.216 27 Y CA -0.271 57.849 58.100 0.033 0.000 1.152 27 Y CB 0.981 39.468 38.460 0.044 0.000 1.342 27 Y HN 0.520 nan 8.280 nan 0.000 0.465 28 S N 4.466 120.243 115.700 0.127 0.000 2.548 28 S HA 0.284 4.753 4.470 -0.000 0.000 0.277 28 S C 1.312 176.078 174.600 0.278 0.000 1.315 28 S CA -0.164 58.122 58.200 0.144 0.000 1.050 28 S CB 0.124 63.348 63.200 0.041 0.000 0.918 28 S HN 0.665 nan 8.310 nan 0.000 0.497 29 I N 2.758 123.431 120.570 0.173 0.000 3.001 29 I HA 0.029 4.199 4.170 -0.000 0.000 0.268 29 I C 1.447 177.666 176.117 0.170 0.000 1.267 29 I CA 1.017 62.401 61.300 0.141 0.000 1.472 29 I CB -0.981 37.056 38.000 0.063 0.000 1.089 29 I HN 0.674 nan 8.210 nan 0.000 0.468 30 T N -1.767 112.890 114.554 0.172 0.000 3.324 30 T HA 0.295 4.645 4.350 -0.000 0.000 0.250 30 T C 0.416 175.257 174.700 0.235 0.000 1.059 30 T CA -0.365 61.846 62.100 0.185 0.000 0.951 30 T CB -0.433 68.509 68.868 0.123 0.000 1.030 30 T HN 0.267 nan 8.240 nan 0.000 0.576 31 S N 1.506 117.369 115.700 0.271 0.000 2.614 31 S HA 0.448 4.918 4.470 -0.000 0.000 0.288 31 S C -0.171 174.519 174.600 0.150 0.000 1.137 31 S CA -0.800 57.503 58.200 0.172 0.000 0.992 31 S CB 1.719 65.047 63.200 0.214 0.000 1.026 31 S HN 0.340 nan 8.310 nan 0.000 0.486 32 D N 0.522 120.710 120.400 -0.353 0.000 3.624 32 D HA -0.217 4.423 4.640 -0.000 0.000 0.198 32 D C 0.216 176.408 176.300 -0.180 0.000 1.553 32 D CA 2.134 55.886 54.000 -0.413 0.000 2.254 32 D CB -0.987 39.577 40.800 -0.394 0.000 1.308 32 D HN 0.506 nan 8.370 nan 0.000 0.404 33 F N 1.303 121.273 119.950 0.034 0.000 2.352 33 F HA 0.549 5.076 4.527 -0.000 0.000 0.304 33 F C 1.302 177.173 175.800 0.120 0.000 1.215 33 F CA 0.172 58.198 58.000 0.043 0.000 1.121 33 F CB 0.539 39.469 39.000 -0.117 0.000 1.329 33 F HN 0.112 nan 8.300 nan 0.000 0.528 34 A N 0.136 123.128 122.820 0.287 0.000 2.726 34 A HA 0.820 5.140 4.320 -0.000 0.000 0.248 34 A C -1.053 176.514 177.584 -0.030 0.000 1.249 34 A CA -0.636 51.449 52.037 0.081 0.000 0.846 34 A CB 1.446 20.457 19.000 0.018 0.000 1.391 34 A HN 0.741 nan 8.150 nan 0.000 0.497 35 N N -2.485 116.158 118.700 -0.095 0.000 4.104 35 N HA 0.147 4.887 4.740 -0.000 0.000 0.214 35 N C -2.318 173.169 175.510 -0.038 0.000 1.270 35 N CA -0.197 52.910 53.050 0.095 0.000 0.894 35 N CB 0.743 39.340 38.487 0.184 0.000 1.495 35 N HN 0.665 nan 8.380 nan 0.000 0.506 36 W N 1.618 122.990 121.300 0.119 0.000 2.538 36 W HA 0.689 5.349 4.660 -0.000 0.000 0.322 36 W C -0.343 176.164 176.519 -0.020 0.000 1.028 36 W CA -0.420 56.964 57.345 0.065 0.000 1.228 36 W CB 1.134 30.628 29.460 0.056 0.000 1.356 36 W HN 0.272 nan 8.180 nan 0.000 0.452 37 I N 3.970 124.705 120.570 0.275 0.000 2.730 37 I HA 0.560 4.730 4.170 -0.000 0.000 0.298 37 I C -0.302 175.925 176.117 0.184 0.000 1.089 37 I CA -1.356 60.058 61.300 0.190 0.000 1.041 37 I CB 2.148 40.231 38.000 0.139 0.000 1.235 37 I HN 0.363 nan 8.210 nan 0.000 0.423 38 R N 3.661 124.143 120.500 -0.030 0.000 2.807 38 R HA 0.688 5.028 4.340 -0.000 0.000 0.276 38 R C -1.325 174.756 176.300 -0.366 0.000 0.979 38 R CA -0.952 54.908 56.100 -0.400 0.000 0.928 38 R CB 2.034 31.704 30.300 -1.049 0.000 1.191 38 R HN 0.585 nan 8.270 nan 0.000 0.471 39 Q N 2.396 121.966 119.800 -0.383 0.000 2.325 39 Q HA 0.350 4.690 4.340 -0.000 0.000 0.270 39 Q C -1.490 174.291 176.000 -0.366 0.000 1.020 39 Q CA -0.726 54.946 55.803 -0.219 0.000 0.785 39 Q CB 1.153 29.961 28.738 0.116 0.000 1.259 39 Q HN 0.528 nan 8.270 nan 0.000 0.452 40 F N 3.618 123.575 119.950 0.011 0.000 2.368 40 F HA 0.326 4.853 4.527 -0.000 0.000 0.308 40 F C -1.182 174.636 175.800 0.029 0.000 1.198 40 F CA -1.933 56.072 58.000 0.008 0.000 1.130 40 F CB -0.065 38.944 39.000 0.016 0.000 1.300 40 F HN 0.599 nan 8.300 nan 0.000 0.537 41 P HA -0.165 nan 4.420 nan 0.000 0.216 41 P C 1.350 178.729 177.300 0.132 0.000 1.157 41 P CA 2.065 65.261 63.100 0.159 0.000 0.880 41 P CB -0.048 31.740 31.700 0.147 0.000 0.791 42 G N -1.534 107.351 108.800 0.141 0.000 2.956 42 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.207 42 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.207 42 G C 0.214 175.178 174.900 0.107 0.000 1.162 42 G CA -0.030 45.133 45.100 0.105 0.000 0.796 42 G HN 0.174 nan 8.290 nan 0.000 0.527 43 N N -0.551 118.225 118.700 0.126 0.000 2.815 43 N HA -0.126 4.613 4.740 -0.000 0.000 0.249 43 N C -0.031 175.554 175.510 0.125 0.000 1.114 43 N CA 0.925 54.040 53.050 0.108 0.000 0.717 43 N CB -0.780 37.750 38.487 0.072 0.000 1.074 43 N HN 0.425 nan 8.380 nan 0.000 0.555 44 K N 1.293 121.806 120.400 0.188 0.000 2.201 44 K HA 0.398 4.718 4.320 -0.000 0.000 0.278 44 K C -0.056 176.687 176.600 0.238 0.000 1.027 44 K CA -0.266 56.146 56.287 0.209 0.000 0.909 44 K CB 0.754 33.396 32.500 0.237 0.000 1.062 44 K HN 0.180 nan 8.250 nan 0.000 0.465 45 L N 2.978 124.316 121.223 0.192 0.000 2.322 45 L HA 0.417 4.757 4.340 -0.000 0.000 0.279 45 L C 0.155 177.163 176.870 0.231 0.000 1.036 45 L CA -0.451 54.504 54.840 0.190 0.000 0.807 45 L CB 1.439 43.617 42.059 0.198 0.000 1.226 45 L HN 0.672 nan 8.230 nan 0.000 0.433 46 E N 1.892 122.221 120.200 0.215 0.000 2.275 46 E HA 0.158 4.508 4.350 -0.000 0.000 0.270 46 E C -1.838 174.922 176.600 0.267 0.000 0.882 46 E CA -0.792 55.764 56.400 0.260 0.000 0.758 46 E CB 1.604 31.487 29.700 0.306 0.000 1.195 46 E HN 0.494 nan 8.360 nan 0.000 0.419 47 W N 7.168 128.552 121.300 0.139 0.000 2.345 47 W HA 0.244 4.904 4.660 -0.000 0.000 0.308 47 W C 0.092 176.697 176.519 0.143 0.000 1.273 47 W CA -0.203 57.222 57.345 0.134 0.000 1.243 47 W CB 0.763 30.297 29.460 0.122 0.000 1.260 47 W HN 0.721 nan 8.180 nan 0.000 0.509 48 M N 4.664 123.960 119.600 -0.506 0.000 2.429 48 M HA 0.325 4.805 4.480 -0.000 0.000 0.265 48 M C 1.092 176.772 176.300 -1.032 0.000 1.120 48 M CA 1.322 56.313 55.300 -0.516 0.000 1.173 48 M CB -0.099 32.413 32.600 -0.147 0.000 1.343 48 M HN 0.583 nan 8.290 nan 0.000 0.464 49 G N -0.716 107.331 108.800 -1.257 0.000 2.324 49 G HA2 0.373 4.333 3.960 -0.000 0.000 0.293 49 G HA3 0.373 4.333 3.960 -0.000 0.000 0.293 49 G C -2.251 172.629 174.900 -0.034 0.000 1.297 49 G CA -0.759 43.782 45.100 -0.932 0.000 0.853 49 G HN 0.271 nan 8.290 nan 0.000 0.535 50 Y N -1.740 118.691 120.300 0.219 0.000 2.705 50 Y HA 0.879 5.429 4.550 -0.000 0.000 0.332 50 Y C -1.219 174.752 175.900 0.120 0.000 1.221 50 Y CA -2.158 56.073 58.100 0.218 0.000 1.059 50 Y CB 1.540 40.201 38.460 0.335 0.000 1.298 50 Y HN 0.976 nan 8.280 nan 0.000 0.459 51 I N 3.299 124.121 120.570 0.421 0.000 2.586 51 I HA 0.383 4.553 4.170 -0.000 0.000 0.288 51 I C -1.603 174.559 176.117 0.076 0.000 1.147 51 I CA -0.653 60.783 61.300 0.226 0.000 1.047 51 I CB 1.324 39.381 38.000 0.096 0.000 1.244 51 I HN 0.964 nan 8.210 nan 0.000 0.429 52 N N 5.498 124.202 118.700 0.006 0.000 2.418 52 N HA 0.126 4.866 4.740 -0.000 0.000 0.283 52 N C 0.787 176.157 175.510 -0.233 0.000 1.267 52 N CA 0.128 53.053 53.050 -0.209 0.000 0.975 52 N CB -0.006 38.095 38.487 -0.644 0.000 1.167 52 N HN 0.657 nan 8.380 nan 0.000 0.581 53 Y N -2.116 118.102 120.300 -0.137 0.000 2.241 53 Y HA -0.093 4.457 4.550 -0.000 0.000 0.286 53 Y C 1.875 177.735 175.900 -0.067 0.000 1.166 53 Y CA 1.369 59.427 58.100 -0.070 0.000 1.203 53 Y CB -1.113 37.320 38.460 -0.045 0.000 0.977 53 Y HN 0.487 nan 8.280 nan 0.000 0.529 54 S N -0.587 114.690 115.700 -0.705 0.000 2.605 54 S HA 0.419 4.889 4.470 -0.000 0.000 0.217 54 S C 1.651 176.151 174.600 -0.167 0.000 0.958 54 S CA 0.120 58.102 58.200 -0.363 0.000 0.919 54 S CB -0.412 62.488 63.200 -0.499 0.000 0.780 54 S HN 1.115 nan 8.310 nan 0.000 0.507 55 G N 0.653 109.377 108.800 -0.126 0.000 2.176 55 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.253 55 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.253 55 G C -0.170 174.756 174.900 0.043 0.000 0.979 55 G CA 0.020 45.111 45.100 -0.015 0.000 0.641 55 G HN 0.619 nan 8.290 nan 0.000 0.530 56 F N 3.370 123.233 119.950 -0.145 0.000 2.484 56 F HA 0.567 5.094 4.527 -0.000 0.000 0.360 56 F C 1.001 176.859 175.800 0.096 0.000 1.101 56 F CA 0.383 58.350 58.000 -0.055 0.000 1.251 56 F CB 0.968 39.881 39.000 -0.145 0.000 1.132 56 F HN 0.351 nan 8.300 nan 0.000 0.570 57 T N 1.834 115.922 114.554 -0.777 0.000 2.942 57 T HA 0.691 5.041 4.350 -0.000 0.000 0.289 57 T C -0.690 173.548 174.700 -0.771 0.000 1.044 57 T CA -0.862 60.932 62.100 -0.510 0.000 1.023 57 T CB 1.573 70.320 68.868 -0.202 0.000 1.123 57 T HN 0.732 nan 8.240 nan 0.000 0.512 58 S N 1.053 116.427 115.700 -0.544 0.000 2.563 58 S HA 0.469 4.939 4.470 -0.000 0.000 0.279 58 S C -1.584 172.850 174.600 -0.277 0.000 1.155 58 S CA -0.864 57.062 58.200 -0.457 0.000 0.928 58 S CB 0.622 63.482 63.200 -0.566 0.000 1.107 58 S HN 1.182 nan 8.310 nan 0.000 0.462 59 H N 2.528 121.479 119.070 -0.198 0.000 2.895 59 H HA 0.515 5.071 4.556 -0.000 0.000 0.373 59 H C -0.698 174.533 175.328 -0.162 0.000 1.174 59 H CA -0.905 54.942 56.048 -0.335 0.000 1.144 59 H CB 1.020 30.626 29.762 -0.261 0.000 1.793 59 H HN 0.553 nan 8.280 nan 0.000 0.551 60 N N 1.706 120.291 118.700 -0.193 0.000 2.458 60 N HA 0.007 4.747 4.740 -0.000 0.000 0.258 60 N C -1.737 173.837 175.510 0.107 0.000 1.219 60 N CA -1.161 51.939 53.050 0.083 0.000 0.902 60 N CB 1.030 39.555 38.487 0.063 0.000 1.076 60 N HN 0.435 nan 8.380 nan 0.000 0.455 61 P HA -0.069 nan 4.420 nan 0.000 0.226 61 P C 1.084 178.438 177.300 0.090 0.000 1.153 61 P CA 0.950 64.101 63.100 0.086 0.000 0.777 61 P CB 0.110 31.848 31.700 0.063 0.000 0.794 62 S N -1.071 114.686 115.700 0.094 0.000 2.507 62 S HA -0.057 4.412 4.470 -0.000 0.000 0.235 62 S C 1.352 175.994 174.600 0.070 0.000 0.988 62 S CA 0.914 59.162 58.200 0.080 0.000 0.944 62 S CB -1.140 62.116 63.200 0.093 0.000 0.762 62 S HN 0.164 nan 8.310 nan 0.000 0.526 63 L N 0.358 121.626 121.223 0.074 0.000 2.857 63 L HA 0.356 4.696 4.340 -0.000 0.000 0.249 63 L C 0.636 177.528 176.870 0.038 0.000 1.172 63 L CA -0.502 54.364 54.840 0.043 0.000 0.980 63 L CB -0.076 41.989 42.059 0.008 0.000 1.299 63 L HN 0.151 nan 8.230 nan 0.000 0.535 64 K N 1.986 122.435 120.400 0.081 0.000 2.502 64 K HA -0.203 4.117 4.320 -0.000 0.000 0.268 64 K C 1.201 177.819 176.600 0.031 0.000 1.025 64 K CA 1.064 57.405 56.287 0.091 0.000 1.139 64 K CB 0.283 32.828 32.500 0.075 0.000 0.810 64 K HN 0.415 nan 8.250 nan 0.000 0.483 65 S N 2.245 117.957 115.700 0.021 0.000 3.319 65 S HA -0.260 4.210 4.470 -0.000 0.000 0.319 65 S C 0.513 175.074 174.600 -0.064 0.000 1.236 65 S CA 1.688 59.873 58.200 -0.026 0.000 0.964 65 S CB -1.189 62.011 63.200 -0.000 0.000 1.040 65 S HN 0.903 nan 8.310 nan 0.000 0.620 66 R N -0.637 119.806 120.500 -0.094 0.000 2.453 66 R HA 0.526 4.866 4.340 -0.000 0.000 0.233 66 R C 0.685 176.895 176.300 -0.150 0.000 0.895 66 R CA 0.405 56.447 56.100 -0.096 0.000 1.028 66 R CB 0.596 30.859 30.300 -0.061 0.000 1.255 66 R HN 0.656 nan 8.270 nan 0.000 0.571 67 I N 0.410 120.840 120.570 -0.232 0.000 2.562 67 I HA 0.300 4.470 4.170 -0.000 0.000 0.301 67 I C -1.071 174.839 176.117 -0.344 0.000 1.003 67 I CA -0.456 60.670 61.300 -0.290 0.000 1.127 67 I CB 2.055 39.864 38.000 -0.319 0.000 1.304 67 I HN -0.144 nan 8.210 nan 0.000 0.446 68 S N 7.129 122.685 115.700 -0.240 0.000 2.614 68 S HA 0.610 5.080 4.470 -0.000 0.000 0.275 68 S C -1.145 173.413 174.600 -0.070 0.000 1.161 68 S CA -0.570 57.531 58.200 -0.165 0.000 0.969 68 S CB 1.037 64.164 63.200 -0.122 0.000 1.059 68 S HN 0.467 nan 8.310 nan 0.000 0.482 69 I N 4.635 125.213 120.570 0.012 0.000 2.411 69 I HA 0.400 4.570 4.170 -0.000 0.000 0.284 69 I C 0.279 176.518 176.117 0.203 0.000 1.012 69 I CA -0.383 61.023 61.300 0.175 0.000 1.119 69 I CB 2.002 40.151 38.000 0.249 0.000 1.261 69 I HN 0.732 nan 8.210 nan 0.000 0.448 70 T N 3.245 117.974 114.554 0.292 0.000 2.883 70 T HA 0.831 5.181 4.350 -0.000 0.000 0.284 70 T C -0.452 174.535 174.700 0.478 0.000 1.041 70 T CA -0.967 61.300 62.100 0.279 0.000 1.007 70 T CB 2.331 71.296 68.868 0.161 0.000 1.220 70 T HN 0.728 nan 8.240 nan 0.000 0.552 71 R N -0.432 120.304 120.500 0.393 0.000 2.799 71 R HA 0.678 5.018 4.340 -0.000 0.000 0.270 71 R C -1.914 174.628 176.300 0.404 0.000 1.010 71 R CA -0.901 55.468 56.100 0.449 0.000 0.916 71 R CB 1.563 32.020 30.300 0.261 0.000 1.228 71 R HN 0.604 nan 8.270 nan 0.000 0.469 72 D N 1.635 122.294 120.400 0.432 0.000 2.404 72 D HA 0.073 4.713 4.640 -0.000 0.000 0.267 72 D C 0.521 176.938 176.300 0.195 0.000 1.194 72 D CA -0.358 53.830 54.000 0.312 0.000 0.910 72 D CB 1.632 42.687 40.800 0.425 0.000 1.090 72 D HN 0.716 nan 8.370 nan 0.000 0.511 73 T N -0.427 114.212 114.554 0.143 0.000 2.897 73 T HA -0.138 4.212 4.350 -0.000 0.000 0.271 73 T C 1.715 176.468 174.700 0.088 0.000 1.084 73 T CA 1.030 63.193 62.100 0.105 0.000 1.123 73 T CB 0.051 68.970 68.868 0.085 0.000 0.865 73 T HN 0.121 nan 8.240 nan 0.000 0.496 74 S N 1.686 117.440 115.700 0.089 0.000 2.383 74 S HA 0.039 4.508 4.470 -0.000 0.000 0.227 74 S C 1.776 176.417 174.600 0.070 0.000 1.026 74 S CA 0.765 59.007 58.200 0.070 0.000 0.981 74 S CB -0.124 63.115 63.200 0.065 0.000 0.818 74 S HN 0.614 nan 8.310 nan 0.000 0.472 75 K N 0.912 121.366 120.400 0.090 0.000 2.372 75 K HA 0.241 4.560 4.320 -0.000 0.000 0.200 75 K C -0.096 176.542 176.600 0.063 0.000 1.022 75 K CA -0.151 56.182 56.287 0.077 0.000 1.125 75 K CB 0.043 32.603 32.500 0.100 0.000 0.855 75 K HN 0.187 nan 8.250 nan 0.000 0.524 76 N N 2.768 121.512 118.700 0.073 0.000 2.725 76 N HA -0.207 4.533 4.740 -0.000 0.000 0.251 76 N C -1.375 174.167 175.510 0.053 0.000 1.031 76 N CA 0.843 53.934 53.050 0.069 0.000 0.720 76 N CB -0.610 37.911 38.487 0.055 0.000 0.930 76 N HN 0.345 nan 8.380 nan 0.000 0.543 77 Q N -0.174 119.647 119.800 0.035 0.000 2.413 77 Q HA 0.655 4.995 4.340 -0.000 0.000 0.276 77 Q C -0.588 175.326 176.000 -0.144 0.000 1.099 77 Q CA -0.972 54.749 55.803 -0.138 0.000 0.814 77 Q CB 1.429 29.953 28.738 -0.357 0.000 1.379 77 Q HN 0.285 nan 8.270 nan 0.000 0.436 78 F N -1.113 118.518 119.950 -0.532 0.000 2.611 78 F HA 0.867 5.394 4.527 -0.000 0.000 0.324 78 F C -1.248 174.280 175.800 -0.454 0.000 1.061 78 F CA -1.286 56.526 58.000 -0.313 0.000 0.954 78 F CB 0.962 39.920 39.000 -0.070 0.000 1.301 78 F HN 0.388 nan 8.300 nan 0.000 0.482 79 F N 0.615 120.837 119.950 0.453 0.000 2.675 79 F HA 0.767 5.293 4.527 -0.000 0.000 0.324 79 F C -1.183 174.817 175.800 0.334 0.000 1.106 79 F CA -1.175 57.041 58.000 0.360 0.000 0.970 79 F CB 1.800 40.871 39.000 0.118 0.000 1.385 79 F HN 0.618 nan 8.300 nan 0.000 0.489 80 L N 1.449 122.643 121.223 -0.049 0.000 2.408 80 L HA 0.611 4.951 4.340 -0.000 0.000 0.268 80 L C -1.350 175.311 176.870 -0.349 0.000 0.986 80 L CA -0.182 54.329 54.840 -0.549 0.000 0.820 80 L CB 1.877 42.985 42.059 -1.586 0.000 1.303 80 L HN 0.519 nan 8.230 nan 0.000 0.411 81 Q N 3.686 123.324 119.800 -0.269 0.000 2.347 81 Q HA 0.845 5.185 4.340 -0.000 0.000 0.271 81 Q C -1.600 174.263 176.000 -0.228 0.000 1.064 81 Q CA -0.470 55.201 55.803 -0.220 0.000 0.800 81 Q CB 2.727 31.374 28.738 -0.152 0.000 1.304 81 Q HN 0.749 nan 8.270 nan 0.000 0.438 82 V N -1.352 118.550 119.914 -0.020 0.000 3.121 82 V HA 0.763 4.883 4.120 -0.000 0.000 0.263 82 V C -0.944 175.159 176.094 0.016 0.000 1.795 82 V CA -0.635 61.665 62.300 -0.000 0.000 0.979 82 V CB 1.379 33.195 31.823 -0.011 0.000 1.335 82 V HN 0.865 nan 8.190 nan 0.000 0.462 83 T N -2.224 112.352 114.554 0.036 0.000 2.838 83 T HA 0.594 4.943 4.350 -0.000 0.000 0.292 83 T C 1.168 175.905 174.700 0.061 0.000 1.113 83 T CA 0.207 62.330 62.100 0.038 0.000 1.008 83 T CB 1.400 70.286 68.868 0.030 0.000 1.259 83 T HN 2.279 nan 8.240 nan 0.000 0.520 84 T N -0.913 113.676 114.554 0.059 0.000 2.869 84 T HA -0.140 4.210 4.350 -0.000 0.000 0.270 84 T C 1.314 176.071 174.700 0.095 0.000 1.082 84 T CA 1.470 63.617 62.100 0.079 0.000 1.123 84 T CB -0.653 68.255 68.868 0.068 0.000 0.856 84 T HN 0.710 nan 8.240 nan 0.000 0.499 85 E N 1.804 122.049 120.200 0.074 0.000 2.268 85 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 85 E C 1.521 178.226 176.600 0.175 0.000 0.995 85 E CA 0.854 57.294 56.400 0.067 0.000 0.836 85 E CB -0.462 29.243 29.700 0.008 0.000 0.763 85 E HN 0.647 nan 8.360 nan 0.000 0.491 86 D N 1.321 121.838 120.400 0.195 0.000 2.378 86 D HA -0.027 4.613 4.640 -0.000 0.000 0.227 86 D C -0.007 176.486 176.300 0.322 0.000 1.012 86 D CA 0.437 54.610 54.000 0.289 0.000 0.905 86 D CB -0.060 40.859 40.800 0.197 0.000 0.895 86 D HN 0.024 nan 8.370 nan 0.000 0.532 87 T N 1.462 116.172 114.554 0.259 0.000 2.829 87 T HA 0.399 4.749 4.350 -0.000 0.000 0.293 87 T C 0.289 175.116 174.700 0.211 0.000 0.970 87 T CA 0.027 62.260 62.100 0.221 0.000 1.168 87 T CB 0.921 69.896 68.868 0.179 0.000 0.911 87 T HN 0.155 nan 8.240 nan 0.000 0.535 88 A N 3.342 126.219 122.820 0.094 0.000 2.438 88 A HA 0.656 4.976 4.320 -0.000 0.000 0.301 88 A C -0.555 176.911 177.584 -0.198 0.000 1.101 88 A CA -0.989 50.950 52.037 -0.163 0.000 0.621 88 A CB 0.769 19.370 19.000 -0.666 0.000 1.350 88 A HN 0.514 nan 8.150 nan 0.000 0.496 89 T N 1.432 115.785 114.554 -0.334 0.000 2.743 89 T HA 0.568 4.917 4.350 -0.000 0.000 0.292 89 T C -1.331 173.062 174.700 -0.513 0.000 0.972 89 T CA 0.452 62.361 62.100 -0.318 0.000 0.967 89 T CB -0.187 68.498 68.868 -0.305 0.000 0.926 89 T HN 0.320 nan 8.240 nan 0.000 0.459 90 Y N 2.664 122.786 120.300 -0.297 0.000 2.326 90 Y HA 0.484 5.033 4.550 -0.000 0.000 0.337 90 Y C -0.197 175.628 175.900 -0.126 0.000 1.023 90 Y CA -0.801 57.213 58.100 -0.143 0.000 1.143 90 Y CB 0.679 39.086 38.460 -0.089 0.000 1.183 90 Y HN 0.562 nan 8.280 nan 0.000 0.485 91 Y N 1.434 121.929 120.300 0.324 0.000 2.509 91 Y HA 0.602 5.152 4.550 -0.000 0.000 0.341 91 Y C -0.064 175.916 175.900 0.133 0.000 1.038 91 Y CA -1.521 56.734 58.100 0.259 0.000 1.089 91 Y CB 1.504 40.167 38.460 0.339 0.000 1.241 91 Y HN 0.678 nan 8.280 nan 0.000 0.468 92 c N 0.560 119.187 118.600 0.044 0.000 2.493 92 c HA 1.030 5.600 4.570 -0.000 0.000 0.326 92 c C -0.301 173.612 174.090 -0.295 0.000 1.200 92 c CA -0.966 55.121 56.329 -0.403 0.000 1.739 92 c CB 0.375 42.313 42.510 -0.954 0.000 2.300 92 c HN 1.027 nan 8.230 nan 0.000 0.500 93 A N 1.545 124.137 122.820 -0.381 0.000 2.517 93 A HA 0.885 5.205 4.320 -0.000 0.000 0.297 93 A C -0.406 176.987 177.584 -0.318 0.000 1.050 93 A CA 0.217 51.939 52.037 -0.524 0.000 0.694 93 A CB 1.066 19.245 19.000 -1.369 0.000 1.277 93 A HN 1.998 nan 8.150 nan 0.000 0.400 94 G N 0.630 109.271 108.800 -0.265 0.000 2.416 94 G HA2 0.613 4.573 3.960 -0.000 0.000 0.324 94 G HA3 0.613 4.573 3.960 -0.000 0.000 0.324 94 G C -1.321 173.604 174.900 0.041 0.000 1.194 94 G CA -0.329 44.644 45.100 -0.212 0.000 0.922 94 G HN 0.530 nan 8.290 nan 0.000 0.467 95 L N 1.347 122.718 121.223 0.247 0.000 2.370 95 L HA 0.454 4.794 4.340 -0.000 0.000 0.266 95 L C 0.243 177.277 176.870 0.272 0.000 1.002 95 L CA -0.688 54.316 54.840 0.274 0.000 0.818 95 L CB 2.119 44.234 42.059 0.093 0.000 1.325 95 L HN 0.401 nan 8.230 nan 0.000 0.418 96 L N 2.590 123.814 121.223 0.001 0.000 2.513 96 L HA -0.078 4.262 4.340 -0.000 0.000 0.272 96 L C 1.210 178.063 176.870 -0.029 0.000 1.187 96 L CA 0.266 54.947 54.840 -0.266 0.000 0.895 96 L CB 0.424 42.303 42.059 -0.300 0.000 1.147 96 L HN 0.786 nan 8.230 nan 0.000 0.483 97 W N 3.497 124.723 121.300 -0.122 0.000 2.318 97 W HA -0.320 4.340 4.660 -0.000 0.000 0.313 97 W C 1.997 178.517 176.519 0.003 0.000 1.221 97 W CA 1.887 59.218 57.345 -0.024 0.000 1.266 97 W CB -0.193 29.355 29.460 0.148 0.000 1.150 97 W HN 0.654 nan 8.180 nan 0.000 0.496 98 Y N 2.242 122.528 120.300 -0.022 0.000 2.114 98 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 98 Y C 2.238 178.037 175.900 -0.169 0.000 1.143 98 Y CA 3.175 61.214 58.100 -0.102 0.000 1.135 98 Y CB -0.600 37.839 38.460 -0.036 0.000 0.980 98 Y HN 0.168 nan 8.280 nan 0.000 0.499 99 D N -2.297 117.988 120.400 -0.192 0.000 3.203 99 D HA 0.257 4.897 4.640 -0.000 0.000 0.249 99 D C 0.965 177.158 176.300 -0.178 0.000 1.522 99 D CA 0.700 54.542 54.000 -0.264 0.000 1.248 99 D CB -0.887 39.833 40.800 -0.134 0.000 1.126 99 D HN 0.247 nan 8.370 nan 0.000 0.326 100 A N 0.341 123.209 122.820 0.080 0.000 2.930 100 A HA 0.141 4.460 4.320 -0.000 0.000 0.273 100 A C 0.960 178.674 177.584 0.217 0.000 1.435 100 A CA 0.831 52.951 52.037 0.138 0.000 0.780 100 A CB -2.361 16.724 19.000 0.143 0.000 1.034 100 A HN 0.899 nan 8.150 nan 0.000 0.562 101 G N -0.275 108.633 108.800 0.180 0.000 2.398 101 G HA2 0.521 4.481 3.960 -0.000 0.000 0.246 101 G HA3 0.521 4.481 3.960 -0.000 0.000 0.246 101 G C 0.028 175.053 174.900 0.208 0.000 1.289 101 G CA 0.715 45.938 45.100 0.205 0.000 0.869 101 G HN 1.108 nan 8.290 nan 0.000 0.543 102 S N 1.012 116.802 115.700 0.149 0.000 2.594 102 S HA 0.515 4.985 4.470 -0.000 0.000 0.296 102 S C -1.282 173.431 174.600 0.188 0.000 1.124 102 S CA -0.496 57.798 58.200 0.158 0.000 1.011 102 S CB 1.149 64.347 63.200 -0.003 0.000 1.016 102 S HN 0.589 nan 8.310 nan 0.000 0.485 103 W N 1.387 122.654 121.300 -0.055 0.000 2.578 103 W HA 0.717 5.377 4.660 -0.000 0.000 0.346 103 W C 0.796 177.315 176.519 -0.001 0.000 1.075 103 W CA -0.681 56.641 57.345 -0.039 0.000 1.233 103 W CB 0.520 29.914 29.460 -0.110 0.000 1.358 103 W HN 0.811 nan 8.180 nan 0.000 0.574 104 G N 0.837 109.802 108.800 0.274 0.000 2.535 104 G HA2 0.224 4.184 3.960 -0.000 0.000 0.282 104 G HA3 0.224 4.184 3.960 -0.000 0.000 0.282 104 G C 0.652 175.738 174.900 0.310 0.000 1.350 104 G CA -0.276 44.945 45.100 0.202 0.000 1.039 104 G HN 0.470 nan 8.290 nan 0.000 0.509 105 Q N -0.618 119.314 119.800 0.220 0.000 2.269 105 Q HA 0.254 4.594 4.340 -0.000 0.000 0.201 105 Q C 0.896 177.069 176.000 0.287 0.000 0.946 105 Q CA 1.154 57.094 55.803 0.227 0.000 0.877 105 Q CB -0.405 28.399 28.738 0.111 0.000 0.963 105 Q HN 1.885 nan 8.270 nan 0.000 0.472 106 G N 0.191 109.093 108.800 0.169 0.000 2.675 106 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.686 106 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.686 106 G C -1.123 173.700 174.900 -0.129 0.000 1.215 106 G CA -0.200 44.769 45.100 -0.218 0.000 0.777 106 G HN 0.420 nan 8.290 nan 0.000 0.638 107 T N 0.730 115.199 114.554 -0.142 0.000 2.937 107 T HA 0.537 4.887 4.350 -0.000 0.000 0.297 107 T C -0.209 174.462 174.700 -0.048 0.000 0.991 107 T CA -0.479 61.583 62.100 -0.063 0.000 0.990 107 T CB 1.108 69.962 68.868 -0.023 0.000 0.991 107 T HN 1.615 nan 8.240 nan 0.000 0.440 108 L N 6.307 127.497 121.223 -0.055 0.000 2.416 108 L HA 0.613 4.953 4.340 -0.000 0.000 0.272 108 L C -0.842 176.025 176.870 -0.005 0.000 1.161 108 L CA 0.340 55.159 54.840 -0.034 0.000 0.845 108 L CB 0.716 42.741 42.059 -0.056 0.000 1.119 108 L HN 0.507 nan 8.230 nan 0.000 0.464 109 V N 4.600 124.549 119.914 0.059 0.000 2.483 109 V HA 0.470 4.590 4.120 -0.000 0.000 0.297 109 V C -0.114 176.020 176.094 0.067 0.000 1.027 109 V CA -0.539 61.791 62.300 0.049 0.000 0.855 109 V CB 1.843 33.711 31.823 0.076 0.000 0.995 109 V HN 0.872 nan 8.190 nan 0.000 0.424 110 T N 4.344 118.909 114.554 0.019 0.000 2.779 110 T HA 0.517 4.867 4.350 -0.000 0.000 0.280 110 T C -0.353 174.391 174.700 0.073 0.000 0.987 110 T CA -0.373 61.757 62.100 0.050 0.000 0.966 110 T CB 1.663 70.520 68.868 -0.018 0.000 0.933 110 T HN 0.313 nan 8.240 nan 0.000 0.442 111 V N 3.526 123.506 119.914 0.110 0.000 2.294 111 V HA 0.680 4.800 4.120 -0.000 0.000 0.272 111 V C 0.071 176.245 176.094 0.133 0.000 1.027 111 V CA -0.293 62.067 62.300 0.100 0.000 0.823 111 V CB 0.766 32.641 31.823 0.087 0.000 1.030 111 V HN 0.923 nan 8.190 nan 0.000 0.457 112 S N 3.379 119.175 115.700 0.159 0.000 2.570 112 S HA 0.740 5.210 4.470 -0.000 0.000 0.270 112 S C 0.677 175.358 174.600 0.134 0.000 1.149 112 S CA 0.296 58.602 58.200 0.177 0.000 0.837 112 S CB 2.171 65.580 63.200 0.347 0.000 1.124 112 S HN 0.744 nan 8.310 nan 0.000 0.465 113 A N 1.803 124.663 122.820 0.067 0.000 2.081 113 A HA 0.668 4.988 4.320 -0.000 0.000 0.214 113 A C 1.245 178.838 177.584 0.015 0.000 1.158 113 A CA 0.810 52.868 52.037 0.034 0.000 0.724 113 A CB -1.042 17.960 19.000 0.003 0.000 0.826 113 A HN 1.499 nan 8.150 nan 0.000 0.463 114 A N 1.077 123.863 122.820 -0.057 0.000 2.586 114 A HA 0.323 4.642 4.320 -0.000 0.000 0.231 114 A C 0.537 178.115 177.584 -0.011 0.000 1.055 114 A CA 0.565 52.468 52.037 -0.224 0.000 0.756 114 A CB -0.192 18.305 19.000 -0.839 0.000 0.988 114 A HN 0.663 nan 8.150 nan 0.000 0.509 115 K N 1.372 121.763 120.400 -0.016 0.000 2.118 115 K HA 0.462 4.782 4.320 -0.000 0.000 0.267 115 K C -0.469 176.283 176.600 0.252 0.000 0.991 115 K CA -0.383 55.972 56.287 0.113 0.000 0.916 115 K CB 0.643 33.178 32.500 0.058 0.000 1.041 115 K HN 0.439 nan 8.250 nan 0.000 0.455 116 T N 2.604 117.319 114.554 0.269 0.000 2.867 116 T HA 0.062 4.412 4.350 -0.000 0.000 0.297 116 T C -0.508 174.352 174.700 0.265 0.000 0.989 116 T CA 0.089 62.373 62.100 0.307 0.000 1.159 116 T CB 0.202 69.174 68.868 0.174 0.000 0.928 116 T HN 0.613 nan 8.240 nan 0.000 0.538 117 T N 2.718 117.478 114.554 0.343 0.000 2.879 117 T HA 0.617 4.967 4.350 -0.000 0.000 0.290 117 T C 0.257 175.125 174.700 0.279 0.000 0.993 117 T CA -0.770 61.479 62.100 0.249 0.000 0.975 117 T CB 1.504 70.487 68.868 0.192 0.000 0.981 117 T HN 0.760 nan 8.240 nan 0.000 0.439 118 A N 5.105 128.052 122.820 0.212 0.000 2.406 118 A HA 0.624 4.944 4.320 -0.000 0.000 0.243 118 A C -2.068 175.558 177.584 0.070 0.000 1.082 118 A CA -0.978 51.172 52.037 0.188 0.000 0.786 118 A CB -0.269 18.807 19.000 0.126 0.000 1.029 118 A HN 0.570 nan 8.150 nan 0.000 0.495 119 P HA 0.354 nan 4.420 nan 0.000 0.281 119 P C -0.650 176.590 177.300 -0.101 0.000 1.264 119 P CA -0.434 62.629 63.100 -0.061 0.000 0.824 119 P CB 1.491 33.026 31.700 -0.275 0.000 1.092 120 S N -0.211 115.396 115.700 -0.156 0.000 2.472 120 S HA 0.447 4.916 4.470 -0.000 0.000 0.303 120 S C -0.435 173.861 174.600 -0.506 0.000 1.099 120 S CA -0.561 57.436 58.200 -0.339 0.000 1.077 120 S CB 0.764 63.708 63.200 -0.427 0.000 1.031 120 S HN 0.188 nan 8.310 nan 0.000 0.487 121 V N 4.854 124.477 119.914 -0.485 0.000 2.376 121 V HA 0.409 4.528 4.120 -0.000 0.000 0.287 121 V C -1.512 174.403 176.094 -0.298 0.000 1.015 121 V CA -0.688 61.394 62.300 -0.364 0.000 0.834 121 V CB 0.401 32.102 31.823 -0.204 0.000 1.001 121 V HN 0.780 nan 8.190 nan 0.000 0.428 122 Y N 6.337 126.646 120.300 0.014 0.000 2.360 122 Y HA 0.588 5.138 4.550 -0.000 0.000 0.337 122 Y C -2.080 173.842 175.900 0.036 0.000 1.039 122 Y CA -3.346 54.770 58.100 0.027 0.000 1.109 122 Y CB 1.480 39.959 38.460 0.032 0.000 1.201 122 Y HN 0.394 nan 8.280 nan 0.000 0.458 123 P HA 0.289 nan 4.420 nan 0.000 0.282 123 P C -0.993 176.395 177.300 0.147 0.000 1.249 123 P CA -0.289 62.905 63.100 0.157 0.000 0.806 123 P CB 1.695 33.482 31.700 0.145 0.000 0.984 124 L N 2.121 123.425 121.223 0.134 0.000 2.337 124 L HA 0.540 4.880 4.340 -0.000 0.000 0.269 124 L C 0.482 177.375 176.870 0.038 0.000 1.018 124 L CA -0.735 54.159 54.840 0.090 0.000 0.876 124 L CB 1.279 43.392 42.059 0.090 0.000 1.236 124 L HN 0.381 nan 8.230 nan 0.000 0.436 125 A N 5.252 128.105 122.820 0.054 0.000 2.295 125 A HA 0.839 5.159 4.320 -0.000 0.000 0.318 125 A C -1.866 175.741 177.584 0.039 0.000 1.134 125 A CA -1.150 50.914 52.037 0.045 0.000 0.827 125 A CB 0.498 19.610 19.000 0.187 0.000 1.136 125 A HN 0.473 nan 8.150 nan 0.000 0.493 126 P HA 0.257 nan 4.420 nan 0.000 0.336 126 P C 0.333 177.678 177.300 0.075 0.000 1.435 126 P CA 0.990 64.114 63.100 0.040 0.000 0.860 126 P CB -0.068 31.658 31.700 0.043 0.000 2.095 127 V N -3.825 116.136 119.914 0.078 0.000 5.269 127 V HA 0.412 4.532 4.120 -0.000 0.000 0.294 127 V C 0.952 177.095 176.094 0.081 0.000 1.520 127 V CA -0.219 62.123 62.300 0.069 0.000 0.796 127 V CB 0.479 32.328 31.823 0.044 0.000 1.354 127 V HN 0.471 nan 8.190 nan 0.000 0.438 128 C N 0.126 119.461 119.300 0.058 0.000 3.336 128 C HA 0.562 5.022 4.460 -0.000 0.000 0.291 128 C C 2.154 177.170 174.990 0.044 0.000 1.363 128 C CA 0.531 59.582 59.018 0.054 0.000 1.737 128 C CB -0.262 27.502 27.740 0.039 0.000 2.274 128 C HN 1.053 nan 8.230 nan 0.000 0.663 129 G N -0.580 108.243 108.800 0.039 0.000 2.683 129 G HA2 0.040 4.000 3.960 -0.000 0.000 0.213 129 G HA3 0.040 4.000 3.960 -0.000 0.000 0.213 129 G C 0.329 175.249 174.900 0.033 0.000 1.142 129 G CA 0.628 45.746 45.100 0.031 0.000 0.793 129 G HN 0.425 nan 8.290 nan 0.000 0.534 134 T N -0.746 113.841 114.554 0.054 0.000 3.135 134 T HA 0.769 5.119 4.350 -0.000 0.000 0.357 134 T C 0.188 174.907 174.700 0.031 0.000 1.112 134 T CA -0.158 61.964 62.100 0.037 0.000 1.290 134 T CB 0.990 69.875 68.868 0.029 0.000 1.018 134 T HN 1.124 nan 8.240 nan 0.000 0.527 135 G N 1.469 110.287 108.800 0.031 0.000 2.335 135 G HA2 0.462 4.422 3.960 -0.000 0.000 0.291 135 G HA3 0.462 4.422 3.960 -0.000 0.000 0.291 135 G C 0.548 175.462 174.900 0.023 0.000 1.261 135 G CA 0.016 45.130 45.100 0.024 0.000 0.871 135 G HN 0.784 nan 8.290 nan 0.000 0.491 136 S N -0.352 115.359 115.700 0.018 0.000 2.444 136 S HA 0.070 4.540 4.470 -0.000 0.000 0.225 136 S C 1.291 175.901 174.600 0.016 0.000 1.042 136 S CA 2.062 60.271 58.200 0.014 0.000 1.132 136 S CB -0.679 62.527 63.200 0.010 0.000 1.099 136 S HN 1.260 nan 8.310 nan 0.000 0.417 137 S N -0.652 115.055 115.700 0.013 0.000 2.810 137 S HA 0.799 5.269 4.470 -0.000 0.000 0.315 137 S C -1.009 173.597 174.600 0.010 0.000 1.138 137 S CA -0.429 57.777 58.200 0.009 0.000 0.889 137 S CB 1.827 65.024 63.200 -0.006 0.000 1.236 137 S HN 0.635 nan 8.310 nan 0.000 0.548 138 V N 1.121 121.031 119.914 -0.007 0.000 2.841 138 V HA 0.699 4.819 4.120 -0.000 0.000 0.310 138 V C -1.392 174.639 176.094 -0.105 0.000 1.090 138 V CA -0.134 62.151 62.300 -0.026 0.000 0.930 138 V CB 2.093 33.933 31.823 0.029 0.000 1.014 138 V HN 0.920 nan 8.190 nan 0.000 0.425 139 T N 7.611 122.091 114.554 -0.122 0.000 2.792 139 T HA 0.692 5.042 4.350 -0.000 0.000 0.280 139 T C -0.921 173.636 174.700 -0.238 0.000 0.990 139 T CA -0.290 61.711 62.100 -0.165 0.000 0.960 139 T CB 1.179 69.997 68.868 -0.084 0.000 0.939 139 T HN 0.399 nan 8.240 nan 0.000 0.439 140 L N 2.322 123.335 121.223 -0.349 0.000 2.322 140 L HA 0.916 5.256 4.340 -0.000 0.000 0.269 140 L C 0.712 177.456 176.870 -0.210 0.000 1.012 140 L CA -0.227 54.383 54.840 -0.382 0.000 0.815 140 L CB 1.702 43.387 42.059 -0.624 0.000 1.295 140 L HN 0.844 nan 8.230 nan 0.000 0.438 141 G N -0.872 107.921 108.800 -0.012 0.000 2.798 141 G HA2 0.611 4.571 3.960 -0.000 0.000 0.286 141 G HA3 0.611 4.571 3.960 -0.000 0.000 0.286 141 G C -1.943 173.192 174.900 0.391 0.000 1.389 141 G CA -0.456 44.765 45.100 0.201 0.000 0.894 141 G HN 0.676 nan 8.290 nan 0.000 0.488 142 c N 0.309 119.127 118.600 0.363 0.000 2.716 142 c HA 0.661 5.230 4.570 -0.000 0.000 0.366 142 c C -1.339 172.835 174.090 0.140 0.000 1.073 142 c CA -0.721 55.730 56.329 0.202 0.000 1.260 142 c CB 0.221 42.736 42.510 0.009 0.000 1.755 142 c HN 0.812 nan 8.230 nan 0.000 0.475 143 L N 6.919 128.216 121.223 0.122 0.000 2.296 143 L HA 0.801 5.141 4.340 -0.000 0.000 0.286 143 L C -0.718 176.177 176.870 0.042 0.000 1.023 143 L CA 0.024 54.941 54.840 0.129 0.000 0.812 143 L CB 1.704 43.893 42.059 0.216 0.000 1.223 143 L HN 0.533 nan 8.230 nan 0.000 0.421 144 V N 5.659 125.598 119.914 0.042 0.000 2.326 144 V HA 0.493 4.613 4.120 -0.000 0.000 0.281 144 V C -0.054 176.108 176.094 0.114 0.000 1.015 144 V CA -0.699 61.592 62.300 -0.014 0.000 0.823 144 V CB 1.038 32.830 31.823 -0.051 0.000 1.009 144 V HN 0.740 nan 8.190 nan 0.000 0.436 145 K N 2.817 123.248 120.400 0.051 0.000 2.267 145 K HA 0.670 4.990 4.320 -0.000 0.000 0.246 145 K C 0.640 177.324 176.600 0.141 0.000 0.954 145 K CA -0.054 56.314 56.287 0.135 0.000 0.824 145 K CB 1.828 34.430 32.500 0.170 0.000 1.167 145 K HN 0.954 nan 8.250 nan 0.000 0.431 146 G N 3.284 112.150 108.800 0.110 0.000 2.363 146 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.286 146 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.286 146 G C -0.873 174.100 174.900 0.121 0.000 0.975 146 G CA 1.119 46.257 45.100 0.064 0.000 1.309 146 G HN 0.593 nan 8.290 nan 0.000 0.491 147 Y N -1.419 118.914 120.300 0.056 0.000 2.634 147 Y HA 0.892 5.442 4.550 -0.000 0.000 0.340 147 Y C -0.640 175.415 175.900 0.258 0.000 1.058 147 Y CA -3.138 54.969 58.100 0.011 0.000 1.081 147 Y CB 1.521 39.800 38.460 -0.300 0.000 1.295 147 Y HN 0.626 nan 8.280 nan 0.000 0.487 148 F N 2.526 122.609 119.950 0.222 0.000 2.669 148 F HA 0.588 5.115 4.527 -0.000 0.000 0.315 148 F C -3.126 172.909 175.800 0.391 0.000 1.109 148 F CA -1.700 56.469 58.000 0.283 0.000 1.028 148 F CB 2.215 41.300 39.000 0.141 0.000 1.287 148 F HN 0.478 nan 8.300 nan 0.000 0.452 149 P HA 0.256 nan 4.420 nan 0.000 0.310 149 P C -0.995 176.248 177.300 -0.096 0.000 1.309 149 P CA -0.268 62.338 63.100 -0.824 0.000 0.769 149 P CB 1.322 32.460 31.700 -0.937 0.000 1.327 150 E N 0.224 120.259 120.200 -0.276 0.000 2.392 150 E HA 0.238 4.588 4.350 -0.000 0.000 0.259 150 E C -1.752 174.803 176.600 -0.074 0.000 1.108 150 E CA -0.921 55.363 56.400 -0.192 0.000 0.916 150 E CB 0.167 29.603 29.700 -0.441 0.000 0.989 150 E HN 0.444 nan 8.360 nan 0.000 0.432 151 P HA 0.385 nan 4.420 nan 0.000 0.332 151 P C -1.120 176.193 177.300 0.022 0.000 1.256 151 P CA -0.524 62.571 63.100 -0.009 0.000 0.819 151 P CB 1.317 32.988 31.700 -0.049 0.000 1.377 152 V N -3.716 116.144 119.914 -0.091 0.000 2.841 152 V HA 0.754 4.874 4.120 -0.000 0.000 0.310 152 V C -0.364 175.654 176.094 -0.126 0.000 1.090 152 V CA -0.702 61.489 62.300 -0.183 0.000 0.930 152 V CB 0.981 32.504 31.823 -0.499 0.000 1.014 152 V HN 0.761 nan 8.190 nan 0.000 0.425 153 T N 2.814 117.302 114.554 -0.110 0.000 2.794 153 T HA 0.787 5.137 4.350 -0.000 0.000 0.280 153 T C -0.605 174.022 174.700 -0.121 0.000 0.987 153 T CA -0.467 61.579 62.100 -0.090 0.000 0.993 153 T CB 1.595 70.423 68.868 -0.068 0.000 0.939 153 T HN 0.995 nan 8.240 nan 0.000 0.449 163 S N -0.500 115.217 115.700 0.029 0.000 3.319 163 S HA -0.214 4.256 4.470 -0.000 0.000 0.319 163 S C 1.233 175.842 174.600 0.016 0.000 1.236 163 S CA 1.993 60.196 58.200 0.006 0.000 0.964 163 S CB -1.180 62.025 63.200 0.008 0.000 1.040 163 S HN 1.102 nan 8.310 nan 0.000 0.620 164 G N -0.817 108.008 108.800 0.041 0.000 2.192 164 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.193 164 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.193 164 G C 0.685 175.616 174.900 0.051 0.000 0.999 164 G CA 0.612 45.738 45.100 0.043 0.000 0.659 164 G HN 1.373 nan 8.290 nan 0.000 0.503 165 S N -0.937 114.798 115.700 0.059 0.000 2.470 165 S HA 0.401 4.870 4.470 -0.000 0.000 0.225 165 S C 0.916 175.548 174.600 0.054 0.000 1.006 165 S CA 0.876 59.105 58.200 0.049 0.000 0.934 165 S CB 0.387 63.614 63.200 0.046 0.000 0.778 165 S HN 0.999 nan 8.310 nan 0.000 0.517 166 L N 2.571 123.846 121.223 0.085 0.000 2.314 166 L HA 0.557 4.896 4.340 -0.000 0.000 0.275 166 L C 0.372 177.286 176.870 0.073 0.000 1.068 166 L CA -0.072 54.809 54.840 0.070 0.000 0.894 166 L CB 0.438 42.555 42.059 0.095 0.000 1.275 166 L HN 0.069 nan 8.230 nan 0.000 0.432 167 S N 0.301 116.016 115.700 0.025 0.000 2.502 167 S HA 0.206 4.676 4.470 -0.000 0.000 0.228 167 S C 0.839 175.414 174.600 -0.041 0.000 1.061 167 S CA -0.053 58.155 58.200 0.013 0.000 0.935 167 S CB 0.184 63.389 63.200 0.008 0.000 0.809 167 S HN 0.618 nan 8.310 nan 0.000 0.510 168 S N 1.017 116.680 115.700 -0.060 0.000 2.603 168 S HA 0.561 5.031 4.470 -0.000 0.000 0.268 168 S C 0.845 175.354 174.600 -0.152 0.000 1.317 168 S CA 0.094 58.236 58.200 -0.096 0.000 1.012 168 S CB 0.462 63.620 63.200 -0.071 0.000 0.926 168 S HN 0.765 nan 8.310 nan 0.000 0.539 172 H N 1.644 120.681 119.070 -0.055 0.000 2.924 172 H HA 0.555 5.111 4.556 -0.000 0.000 0.333 172 H C -0.845 174.355 175.328 -0.213 0.000 0.979 172 H CA -0.366 55.550 56.048 -0.219 0.000 1.326 172 H CB 2.290 31.867 29.762 -0.307 0.000 1.600 172 H HN 0.617 nan 8.280 nan 0.000 0.520 173 T N 5.215 119.700 114.554 -0.115 0.000 2.788 173 T HA 0.312 4.662 4.350 -0.000 0.000 0.296 173 T C 0.169 174.780 174.700 -0.147 0.000 1.009 173 T CA -0.543 61.556 62.100 -0.000 0.000 0.949 173 T CB -0.029 68.876 68.868 0.062 0.000 0.946 173 T HN 0.146 nan 8.240 nan 0.000 0.453 174 F N 3.532 123.549 119.950 0.112 0.000 2.389 174 F HA 0.391 4.918 4.527 -0.000 0.000 0.337 174 F C -1.721 174.126 175.800 0.078 0.000 1.112 174 F CA -2.600 55.450 58.000 0.082 0.000 1.192 174 F CB -0.247 38.795 39.000 0.071 0.000 1.185 174 F HN 0.315 nan 8.300 nan 0.000 0.552 175 P HA 0.107 nan 4.420 nan 0.000 0.265 175 P C -0.759 176.652 177.300 0.185 0.000 1.187 175 P CA -0.121 63.071 63.100 0.154 0.000 0.766 175 P CB 0.421 32.197 31.700 0.127 0.000 0.820 176 A N 2.839 125.758 122.820 0.164 0.000 2.386 176 A HA 0.454 4.774 4.320 -0.000 0.000 0.248 176 A C -0.028 177.702 177.584 0.244 0.000 1.082 176 A CA -0.241 51.924 52.037 0.213 0.000 0.789 176 A CB 0.016 19.134 19.000 0.196 0.000 1.025 176 A HN 0.436 nan 8.150 nan 0.000 0.490 177 V N 0.615 120.668 119.914 0.231 0.000 2.448 177 V HA 0.594 4.714 4.120 -0.000 0.000 0.295 177 V C -0.349 175.791 176.094 0.076 0.000 1.025 177 V CA -0.969 61.425 62.300 0.156 0.000 0.859 177 V CB 1.055 32.929 31.823 0.085 0.000 0.988 177 V HN 0.792 nan 8.190 nan 0.000 0.431 178 L N 4.599 125.799 121.223 -0.039 0.000 2.315 178 L HA 0.552 4.892 4.340 -0.000 0.000 0.283 178 L C -0.182 176.563 176.870 -0.209 0.000 1.089 178 L CA 0.831 55.456 54.840 -0.357 0.000 0.833 178 L CB 0.408 42.216 42.059 -0.419 0.000 1.170 178 L HN 0.810 nan 8.230 nan 0.000 0.442 179 Q N 3.833 123.501 119.800 -0.220 0.000 2.305 179 Q HA 0.506 4.846 4.340 -0.000 0.000 0.271 179 Q C -0.200 175.711 176.000 -0.148 0.000 1.046 179 Q CA -0.446 55.276 55.803 -0.135 0.000 0.798 179 Q CB 2.069 30.760 28.738 -0.078 0.000 1.286 179 Q HN 0.866 nan 8.270 nan 0.000 0.435 184 L N 1.138 122.187 121.223 -0.291 0.000 2.410 184 L HA 0.440 4.780 4.340 -0.000 0.000 0.270 184 L C -0.790 175.873 176.870 -0.345 0.000 0.983 184 L CA -0.834 53.870 54.840 -0.227 0.000 0.822 184 L CB 1.868 43.860 42.059 -0.111 0.000 1.285 184 L HN -0.163 nan 8.230 nan 0.000 0.409 185 Y N 0.855 120.913 120.300 -0.403 0.000 2.304 185 Y HA 0.432 4.982 4.550 -0.000 0.000 0.327 185 Y C 0.557 176.242 175.900 -0.358 0.000 1.209 185 Y CA -0.032 57.755 58.100 -0.521 0.000 1.299 185 Y CB 1.634 39.491 38.460 -1.004 0.000 1.249 185 Y HN 0.385 nan 8.280 nan 0.000 0.519 186 T N 4.714 119.317 114.554 0.081 0.000 2.886 186 T HA 0.619 4.969 4.350 -0.000 0.000 0.292 186 T C -1.459 173.375 174.700 0.223 0.000 1.012 186 T CA -0.731 61.465 62.100 0.160 0.000 0.982 186 T CB 1.091 70.018 68.868 0.099 0.000 1.018 186 T HN 0.573 nan 8.240 nan 0.000 0.451 187 L N 2.452 123.826 121.223 0.253 0.000 2.472 187 L HA 0.833 5.173 4.340 -0.000 0.000 0.260 187 L C -0.779 176.203 176.870 0.188 0.000 0.963 187 L CA -0.467 54.511 54.840 0.230 0.000 0.829 187 L CB 1.997 44.209 42.059 0.256 0.000 1.348 187 L HN 0.797 nan 8.230 nan 0.000 0.408 188 S N 2.182 118.012 115.700 0.215 0.000 2.638 188 S HA 0.862 5.332 4.470 -0.000 0.000 0.302 188 S C -0.764 174.071 174.600 0.392 0.000 1.096 188 S CA -0.610 57.720 58.200 0.217 0.000 0.953 188 S CB 1.922 65.178 63.200 0.093 0.000 1.107 188 S HN 0.768 nan 8.310 nan 0.000 0.503 189 S N 0.562 116.498 115.700 0.394 0.000 2.543 189 S HA 0.709 5.179 4.470 -0.000 0.000 0.271 189 S C -1.060 173.874 174.600 0.556 0.000 1.148 189 S CA -0.423 58.088 58.200 0.519 0.000 0.914 189 S CB 1.197 64.657 63.200 0.434 0.000 1.096 189 S HN 1.497 nan 8.310 nan 0.000 0.471 190 S N 2.584 118.561 115.700 0.462 0.000 2.566 190 S HA 0.874 5.344 4.470 -0.000 0.000 0.298 190 S C -0.901 173.619 174.600 -0.133 0.000 1.083 190 S CA -0.729 57.580 58.200 0.182 0.000 0.978 190 S CB 1.590 64.910 63.200 0.201 0.000 1.073 190 S HN 1.188 nan 8.310 nan 0.000 0.491 191 V N 1.457 121.054 119.914 -0.528 0.000 2.789 191 V HA 0.791 4.911 4.120 -0.000 0.000 0.311 191 V C -1.079 174.738 176.094 -0.461 0.000 1.073 191 V CA -0.083 61.789 62.300 -0.713 0.000 0.921 191 V CB 2.235 33.170 31.823 -1.479 0.000 1.009 191 V HN 1.141 nan 8.190 nan 0.000 0.426 192 T N 5.791 120.152 114.554 -0.322 0.000 2.824 192 T HA 0.742 5.092 4.350 -0.000 0.000 0.282 192 T C -0.564 174.030 174.700 -0.177 0.000 0.993 192 T CA -0.220 61.753 62.100 -0.212 0.000 0.967 192 T CB 1.417 70.212 68.868 -0.121 0.000 0.960 192 T HN 1.176 nan 8.240 nan 0.000 0.441 193 V N 0.090 119.921 119.914 -0.137 0.000 3.156 193 V HA 0.783 4.902 4.120 -0.000 0.000 0.310 193 V C -0.013 176.064 176.094 -0.028 0.000 1.234 193 V CA -1.346 60.908 62.300 -0.077 0.000 1.065 193 V CB 1.233 33.019 31.823 -0.062 0.000 1.088 193 V HN 0.827 nan 8.190 nan 0.000 0.451 194 T N 0.263 114.817 114.554 0.001 0.000 2.928 194 T HA 0.122 4.472 4.350 -0.000 0.000 0.305 194 T C 1.212 175.942 174.700 0.049 0.000 1.035 194 T CA 0.744 62.855 62.100 0.019 0.000 1.145 194 T CB 0.919 69.800 68.868 0.021 0.000 0.963 194 T HN 1.255 nan 8.240 nan 0.000 0.545 195 S N 1.843 117.571 115.700 0.047 0.000 2.571 195 S HA -0.060 4.410 4.470 -0.000 0.000 0.245 195 S C 0.928 175.577 174.600 0.083 0.000 0.976 195 S CA 0.559 58.803 58.200 0.073 0.000 0.954 195 S CB -0.656 62.576 63.200 0.052 0.000 0.756 195 S HN 0.891 nan 8.310 nan 0.000 0.535 199 W N 4.703 125.998 121.300 -0.007 0.000 2.606 199 W HA 0.710 5.370 4.660 -0.000 0.000 0.332 199 W C -2.761 173.759 176.519 0.002 0.000 1.052 199 W CA -1.783 55.561 57.345 -0.001 0.000 1.223 199 W CB 1.582 31.037 29.460 -0.008 0.000 1.383 199 W HN -0.092 nan 8.180 nan 0.000 0.524 203 Q N 2.834 122.639 119.800 0.009 0.000 2.341 203 Q HA 0.567 4.906 4.340 -0.000 0.000 0.268 203 Q C -0.707 175.393 176.000 0.166 0.000 1.013 203 Q CA -0.364 55.484 55.803 0.074 0.000 0.798 203 Q CB 1.811 30.602 28.738 0.087 0.000 1.253 203 Q HN 0.471 nan 8.270 nan 0.000 0.457 204 S N 2.733 118.516 115.700 0.137 0.000 2.558 204 S HA 0.220 4.690 4.470 -0.000 0.000 0.291 204 S C 0.154 174.913 174.600 0.266 0.000 1.306 204 S CA -0.069 58.258 58.200 0.212 0.000 1.056 204 S CB 0.381 63.664 63.200 0.139 0.000 0.836 204 S HN 0.535 nan 8.310 nan 0.000 0.504 205 I N 2.318 123.095 120.570 0.345 0.000 2.447 205 I HA 0.349 4.518 4.170 -0.000 0.000 0.287 205 I C 0.043 176.344 176.117 0.307 0.000 1.023 205 I CA -0.389 61.084 61.300 0.289 0.000 1.083 205 I CB 2.181 40.282 38.000 0.167 0.000 1.245 205 I HN 0.697 nan 8.210 nan 0.000 0.434 209 N N 3.543 122.020 118.700 -0.372 0.000 2.444 209 N HA 0.643 5.383 4.740 -0.000 0.000 0.262 209 N C -0.860 174.504 175.510 -0.243 0.000 0.974 209 N CA -0.440 52.473 53.050 -0.227 0.000 0.933 209 N CB 1.856 40.250 38.487 -0.155 0.000 1.137 209 N HN 0.465 nan 8.380 nan 0.000 0.498 210 V N 1.002 120.796 119.914 -0.200 0.000 2.448 210 V HA 0.839 4.959 4.120 -0.000 0.000 0.295 210 V C -0.196 175.811 176.094 -0.144 0.000 1.025 210 V CA -0.880 61.303 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 0.758 nan 8.190 nan 0.000 0.431 211 A N 3.189 125.930 122.820 -0.131 0.000 2.355 211 A HA 0.747 5.066 4.320 -0.000 0.000 0.317 211 A C -0.699 176.854 177.584 -0.051 0.000 1.094 211 A CA -0.502 51.485 52.037 -0.084 0.000 0.764 211 A CB 0.955 19.909 19.000 -0.077 0.000 1.230 211 A HN 1.008 nan 8.150 nan 0.000 0.448 212 H N 4.128 123.106 119.070 -0.153 0.000 2.917 212 H HA 0.272 4.828 4.556 -0.000 0.000 0.279 212 H C -2.423 172.848 175.328 -0.095 0.000 1.211 212 H CA -1.840 54.114 56.048 -0.158 0.000 1.534 212 H CB 1.769 31.424 29.762 -0.179 0.000 1.581 212 H HN 0.387 nan 8.280 nan 0.000 0.510 213 P HA -0.223 nan 4.420 nan 0.000 0.213 213 P C 1.560 178.644 177.300 -0.359 0.000 1.176 213 P CA 2.503 65.455 63.100 -0.247 0.000 0.919 213 P CB 0.069 31.668 31.700 -0.168 0.000 0.791 214 A N -0.336 122.187 122.820 -0.496 0.000 2.038 214 A HA -0.287 4.033 4.320 -0.000 0.000 0.224 214 A C 2.067 179.466 177.584 -0.309 0.000 1.190 214 A CA 2.905 54.706 52.037 -0.395 0.000 0.668 214 A CB -1.635 17.139 19.000 -0.377 0.000 0.820 214 A HN 0.427 nan 8.150 nan 0.000 0.474 215 S N -3.206 112.246 115.700 -0.414 0.000 2.650 215 S HA 0.376 4.845 4.470 -0.000 0.000 0.240 215 S C 0.483 175.036 174.600 -0.078 0.000 1.007 215 S CA 0.769 58.896 58.200 -0.122 0.000 0.984 215 S CB -0.090 63.153 63.200 0.072 0.000 0.910 215 S HN 0.920 nan 8.310 nan 0.000 0.509 216 S N 1.380 117.006 115.700 -0.123 0.000 3.614 216 S HA -0.130 4.340 4.470 -0.000 0.000 0.360 216 S C 0.125 174.701 174.600 -0.040 0.000 1.023 216 S CA 1.012 59.168 58.200 -0.074 0.000 1.114 216 S CB -2.345 60.825 63.200 -0.050 0.000 0.907 216 S HN 0.835 nan 8.310 nan 0.000 0.470 217 T N 1.875 116.413 114.554 -0.026 0.000 2.867 217 T HA 0.618 4.968 4.350 -0.000 0.000 0.282 217 T C -0.082 174.606 174.700 -0.020 0.000 1.000 217 T CA -0.726 61.375 62.100 0.002 0.000 1.042 217 T CB 1.618 70.520 68.868 0.055 0.000 0.973 217 T HN 0.259 nan 8.240 nan 0.000 0.465 218 K N 1.911 122.293 120.400 -0.030 0.000 2.695 218 K HA 0.532 4.852 4.320 -0.000 0.000 0.255 218 K C -1.231 175.340 176.600 -0.048 0.000 1.016 218 K CA -0.772 55.488 56.287 -0.046 0.000 0.928 218 K CB 1.922 34.397 32.500 -0.041 0.000 1.235 218 K HN 0.549 nan 8.250 nan 0.000 0.467 219 V N -1.338 118.537 119.914 -0.066 0.000 2.789 219 V HA 0.597 4.717 4.120 -0.000 0.000 0.311 219 V C -0.921 175.125 176.094 -0.080 0.000 1.073 219 V CA -0.832 61.430 62.300 -0.064 0.000 0.921 219 V CB 2.222 34.005 31.823 -0.067 0.000 1.009 219 V HN 0.507 nan 8.190 nan 0.000 0.426 220 D N 2.345 122.710 120.400 -0.059 0.000 2.228 220 D HA 0.649 5.289 4.640 -0.000 0.000 0.247 220 D C -0.851 175.422 176.300 -0.045 0.000 0.995 220 D CA -0.427 53.537 54.000 -0.061 0.000 0.903 220 D CB 2.415 43.196 40.800 -0.032 0.000 1.205 220 D HN 0.646 nan 8.370 nan 0.000 0.459 221 K N 1.221 121.593 120.400 -0.047 0.000 2.690 221 K HA 0.163 4.483 4.320 -0.000 0.000 0.243 221 K C -0.925 175.701 176.600 0.043 0.000 0.982 221 K CA -0.531 55.753 56.287 -0.006 0.000 0.955 221 K CB 1.050 33.533 32.500 -0.029 0.000 1.185 221 K HN 0.168 nan 8.250 nan 0.000 0.467 222 K N 5.057 125.506 120.400 0.081 0.000 2.270 222 K HA 0.241 4.561 4.320 -0.000 0.000 0.276 222 K C 0.016 176.729 176.600 0.189 0.000 1.023 222 K CA -0.509 55.861 56.287 0.139 0.000 0.955 222 K CB 0.517 33.092 32.500 0.126 0.000 0.975 222 K HN 0.473 nan 8.250 nan 0.000 0.471 227 P HA 0.146 nan 4.420 nan 0.000 0.268 227 P C -0.028 177.353 177.300 0.135 0.000 1.205 227 P CA -0.033 63.180 63.100 0.189 0.000 0.771 227 P CB 0.735 32.379 31.700 -0.092 0.000 0.858 228 R N 1.100 121.688 120.500 0.147 0.000 2.679 228 R HA 0.367 4.707 4.340 -0.000 0.000 0.269 228 R C 1.352 177.687 176.300 0.058 0.000 1.076 228 R CA 1.025 57.181 56.100 0.094 0.000 1.160 228 R CB -0.136 30.217 30.300 0.089 0.000 1.054 228 R HN 0.835 nan 8.270 nan 0.000 0.507 229 G N 2.283 111.109 108.800 0.042 0.000 2.583 229 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.292 229 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.292 229 G C -1.994 172.917 174.900 0.017 0.000 1.203 229 G CA -0.263 44.853 45.100 0.027 0.000 0.987 229 G HN 0.588 nan 8.290 nan 0.000 0.554 230 P HA 0.372 nan 4.420 nan 0.000 0.265 230 P C 0.189 177.481 177.300 -0.013 0.000 1.193 230 P CA 1.328 64.426 63.100 -0.003 0.000 0.765 230 P CB 0.817 32.513 31.700 -0.007 0.000 0.823 231 T N 0.000 114.544 114.554 -0.016 0.000 3.816 231 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 231 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 231 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 231 T HN 0.000 nan 8.240 nan 0.000 0.658