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 1mj7_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIVMTQAAPS VPVTPGESVS IScRSSSNGN TYLNWFLQRP GQSPQLLIYR DATA SEQUENCE MSNLASGVPD RFSGSGSETA FTLRTSRVEA EDVGVYYcMQ HLEYPFTFGS DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.624 176.600 0.041 0.000 1.382 1 E CA 0.000 56.420 56.400 0.034 0.000 0.976 1 E CB 0.000 29.722 29.700 0.037 0.000 0.812 2 I N 1.613 122.211 120.570 0.046 0.000 2.416 2 I HA 0.185 4.354 4.170 -0.001 0.000 0.288 2 I C -0.234 175.920 176.117 0.061 0.000 1.051 2 I CA -0.855 60.476 61.300 0.052 0.000 1.375 2 I CB 1.120 39.150 38.000 0.050 0.000 1.407 2 I HN 0.243 nan 8.210 nan 0.000 0.516 3 V N 7.651 127.603 119.914 0.064 0.000 2.407 3 V HA 0.308 4.428 4.120 -0.001 0.000 0.278 3 V C 0.350 176.494 176.094 0.083 0.000 1.037 3 V CA -0.514 61.829 62.300 0.073 0.000 0.900 3 V CB 1.341 33.204 31.823 0.066 0.000 0.983 3 V HN 0.568 nan 8.190 nan 0.000 0.459 4 M N 4.140 123.795 119.600 0.092 0.000 2.180 4 M HA 0.472 4.952 4.480 -0.001 0.000 0.350 4 M C -0.138 176.230 176.300 0.112 0.000 1.125 4 M CA -0.092 55.268 55.300 0.100 0.000 1.031 4 M CB 1.266 33.916 32.600 0.083 0.000 1.623 4 M HN 0.582 nan 8.290 nan 0.000 0.451 5 T N 3.277 117.900 114.554 0.114 0.000 2.841 5 T HA 0.543 4.892 4.350 -0.001 0.000 0.283 5 T C -0.360 174.414 174.700 0.123 0.000 1.000 5 T CA -0.710 61.456 62.100 0.109 0.000 0.977 5 T CB 1.868 70.789 68.868 0.088 0.000 0.979 5 T HN 0.489 nan 8.240 nan 0.000 0.446 6 Q N 1.421 121.295 119.800 0.122 0.000 2.394 6 Q HA 0.498 4.837 4.340 -0.001 0.000 0.261 6 Q C -0.436 175.627 176.000 0.105 0.000 1.023 6 Q CA -0.660 55.226 55.803 0.139 0.000 0.720 6 Q CB 1.699 30.532 28.738 0.158 0.000 1.241 6 Q HN 0.827 nan 8.270 nan 0.000 0.483 7 A N 2.271 125.147 122.820 0.093 0.000 3.029 7 A HA 0.539 4.858 4.320 -0.001 0.000 0.251 7 A C 0.040 177.661 177.584 0.061 0.000 1.749 7 A CA 0.295 52.372 52.037 0.068 0.000 1.386 7 A CB -0.295 18.738 19.000 0.056 0.000 1.043 7 A HN 0.588 nan 8.150 nan 0.000 0.638 8 A N 0.588 123.447 122.820 0.065 0.000 2.401 8 A HA 0.556 4.876 4.320 -0.001 0.000 0.313 8 A C -2.589 175.027 177.584 0.053 0.000 1.013 8 A CA -0.656 51.413 52.037 0.054 0.000 1.034 8 A CB 0.349 19.381 19.000 0.053 0.000 1.324 8 A HN 0.140 nan 8.150 nan 0.000 0.366 9 P HA -0.012 nan 4.420 nan 0.000 0.217 9 P C 0.631 177.952 177.300 0.036 0.000 1.151 9 P CA 1.890 65.010 63.100 0.034 0.000 0.828 9 P CB 0.221 31.938 31.700 0.029 0.000 0.788 10 S N -2.083 113.642 115.700 0.042 0.000 2.596 10 S HA 0.624 5.093 4.470 -0.001 0.000 0.270 10 S C -0.948 173.677 174.600 0.042 0.000 1.155 10 S CA -0.801 57.430 58.200 0.051 0.000 0.827 10 S CB 1.911 65.144 63.200 0.054 0.000 1.130 10 S HN -0.015 nan 8.310 nan 0.000 0.467 11 V N -1.862 118.077 119.914 0.041 0.000 2.841 11 V HA 0.922 5.041 4.120 -0.001 0.000 0.310 11 V C -3.171 172.940 176.094 0.028 0.000 1.090 11 V CA -2.276 60.037 62.300 0.022 0.000 0.930 11 V CB 1.971 33.790 31.823 -0.007 0.000 1.014 11 V HN 0.906 nan 8.190 nan 0.000 0.425 12 P HA 0.650 nan 4.420 nan 0.000 0.296 12 P C -1.229 176.080 177.300 0.014 0.000 1.301 12 P CA -0.607 62.515 63.100 0.037 0.000 0.862 12 P CB 2.335 34.062 31.700 0.044 0.000 1.046 13 V N 2.412 122.336 119.914 0.016 0.000 2.891 13 V HA 0.314 4.434 4.120 -0.001 0.000 0.304 13 V C -0.627 175.461 176.094 -0.009 0.000 1.171 13 V CA -0.335 61.959 62.300 -0.010 0.000 0.943 13 V CB 2.536 34.335 31.823 -0.041 0.000 1.037 13 V HN 0.541 nan 8.190 nan 0.000 0.427 14 T N 8.773 123.316 114.554 -0.018 0.000 2.832 14 T HA 0.378 4.728 4.350 -0.001 0.000 0.296 14 T C -2.652 172.023 174.700 -0.041 0.000 0.968 14 T CA -0.664 61.421 62.100 -0.025 0.000 1.107 14 T CB 1.252 70.108 68.868 -0.020 0.000 0.916 14 T HN 0.664 nan 8.240 nan 0.000 0.517 15 P HA 0.142 nan 4.420 nan 0.000 0.264 15 P C 0.920 178.190 177.300 -0.051 0.000 1.193 15 P CA 0.525 63.593 63.100 -0.053 0.000 0.763 15 P CB 0.557 32.223 31.700 -0.058 0.000 0.810 16 G N 2.067 110.832 108.800 -0.057 0.000 2.279 16 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.223 16 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.223 16 G C 0.177 175.039 174.900 -0.063 0.000 1.015 16 G CA -0.279 44.788 45.100 -0.055 0.000 0.621 16 G HN 0.541 nan 8.290 nan 0.000 0.506 17 E N 1.030 121.192 120.200 -0.063 0.000 2.342 17 E HA 0.643 4.993 4.350 -0.001 0.000 0.257 17 E C 0.275 176.819 176.600 -0.094 0.000 1.150 17 E CA -0.013 56.346 56.400 -0.068 0.000 0.926 17 E CB 1.026 30.693 29.700 -0.055 0.000 1.074 17 E HN 0.241 nan 8.360 nan 0.000 0.449 18 S N -0.391 115.251 115.700 -0.096 0.000 2.713 18 S HA 0.626 5.096 4.470 -0.001 0.000 0.283 18 S C -0.490 174.035 174.600 -0.126 0.000 1.161 18 S CA -0.683 57.441 58.200 -0.126 0.000 0.999 18 S CB 1.589 64.721 63.200 -0.114 0.000 1.039 18 S HN 0.287 nan 8.310 nan 0.000 0.548 19 V N 0.725 120.543 119.914 -0.161 0.000 3.225 19 V HA 0.586 4.705 4.120 -0.001 0.000 0.293 19 V C -1.563 174.419 176.094 -0.187 0.000 1.405 19 V CA -0.449 61.761 62.300 -0.151 0.000 1.038 19 V CB 2.514 34.249 31.823 -0.147 0.000 1.123 19 V HN 0.857 nan 8.190 nan 0.000 0.447 20 S N 4.510 120.119 115.700 -0.152 0.000 2.521 20 S HA 0.746 5.216 4.470 -0.001 0.000 0.295 20 S C -0.868 173.645 174.600 -0.145 0.000 1.098 20 S CA -0.457 57.647 58.200 -0.160 0.000 0.999 20 S CB 1.564 64.704 63.200 -0.099 0.000 1.034 20 S HN 0.571 nan 8.310 nan 0.000 0.483 21 I N 2.125 122.573 120.570 -0.204 0.000 2.441 21 I HA 0.451 4.621 4.170 -0.001 0.000 0.295 21 I C -0.089 176.057 176.117 0.049 0.000 0.994 21 I CA -0.414 60.814 61.300 -0.121 0.000 1.144 21 I CB 2.040 39.875 38.000 -0.276 0.000 1.314 21 I HN 0.486 nan 8.210 nan 0.000 0.445 22 S N 3.829 119.650 115.700 0.202 0.000 2.664 22 S HA 0.685 5.155 4.470 -0.001 0.000 0.304 22 S C -0.941 173.912 174.600 0.421 0.000 1.099 22 S CA -0.645 57.730 58.200 0.292 0.000 1.003 22 S CB 2.365 65.653 63.200 0.147 0.000 1.092 22 S HN 0.781 nan 8.310 nan 0.000 0.525 23 c N 1.568 120.398 118.600 0.383 0.000 3.239 23 c HA 0.731 5.300 4.570 -0.001 0.000 0.329 23 c C -1.806 172.442 174.090 0.264 0.000 1.252 23 c CA -0.493 56.019 56.329 0.305 0.000 1.323 23 c CB 0.997 43.625 42.510 0.197 0.000 1.663 23 c HN 1.036 nan 8.230 nan 0.000 0.487 24 R N 2.356 122.982 120.500 0.211 0.000 2.698 24 R HA 0.702 5.041 4.340 -0.001 0.000 0.275 24 R C -0.964 175.458 176.300 0.203 0.000 1.001 24 R CA -0.318 55.862 56.100 0.133 0.000 0.896 24 R CB 2.507 32.831 30.300 0.039 0.000 1.218 24 R HN 0.917 nan 8.270 nan 0.000 0.462 25 S N -0.683 115.155 115.700 0.231 0.000 2.607 25 S HA 0.211 4.680 4.470 -0.001 0.000 0.303 25 S C 0.833 175.498 174.600 0.108 0.000 1.086 25 S CA -0.677 57.640 58.200 0.195 0.000 0.995 25 S CB 1.857 65.216 63.200 0.266 0.000 1.084 25 S HN 0.678 nan 8.310 nan 0.000 0.507 26 S N 0.163 115.913 115.700 0.085 0.000 2.561 26 S HA 0.019 4.489 4.470 -0.001 0.000 0.225 26 S C 1.208 175.839 174.600 0.052 0.000 0.977 26 S CA 0.684 58.919 58.200 0.058 0.000 0.926 26 S CB -0.605 62.627 63.200 0.052 0.000 0.769 26 S HN 1.176 nan 8.310 nan 0.000 0.533 27 S N 1.178 116.910 115.700 0.054 0.000 2.658 27 S HA 0.057 4.526 4.470 -0.001 0.000 0.277 27 S C 0.980 175.605 174.600 0.042 0.000 1.078 27 S CA 0.171 58.394 58.200 0.038 0.000 1.124 27 S CB -1.036 62.179 63.200 0.026 0.000 1.016 27 S HN 0.557 nan 8.310 nan 0.000 0.543 28 N N 2.234 120.971 118.700 0.062 0.000 2.575 28 N HA 0.328 5.068 4.740 -0.001 0.000 0.192 28 N C 1.401 176.938 175.510 0.045 0.000 1.200 28 N CA 1.037 54.123 53.050 0.060 0.000 0.897 28 N CB -0.482 38.058 38.487 0.089 0.000 0.990 28 N HN 0.807 nan 8.380 nan 0.000 0.449 29 G N -1.075 107.745 108.800 0.033 0.000 2.253 29 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.251 29 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.251 29 G C -0.100 174.783 174.900 -0.028 0.000 0.998 29 G CA 0.122 45.226 45.100 0.006 0.000 0.621 29 G HN 0.497 nan 8.290 nan 0.000 0.524 30 N N 0.707 119.379 118.700 -0.047 0.000 2.483 30 N HA 0.530 5.270 4.740 -0.001 0.000 0.269 30 N C -0.471 174.865 175.510 -0.289 0.000 1.209 30 N CA 0.519 53.440 53.050 -0.215 0.000 0.969 30 N CB 1.043 39.310 38.487 -0.366 0.000 1.173 30 N HN 0.129 nan 8.380 nan 0.000 0.475 31 T N 1.934 116.239 114.554 -0.414 0.000 2.864 31 T HA 0.229 4.579 4.350 -0.001 0.000 0.310 31 T C -0.459 173.915 174.700 -0.544 0.000 1.040 31 T CA -0.372 61.538 62.100 -0.317 0.000 0.977 31 T CB -0.229 68.568 68.868 -0.118 0.000 0.976 31 T HN 0.223 nan 8.240 nan 0.000 0.459 32 Y N 4.193 124.303 120.300 -0.316 0.000 2.518 32 Y HA 0.313 4.862 4.550 -0.001 0.000 0.337 32 Y C 0.337 175.916 175.900 -0.536 0.000 1.261 32 Y CA -0.676 57.053 58.100 -0.620 0.000 1.856 32 Y CB -0.061 37.848 38.460 -0.917 0.000 1.798 32 Y HN 0.302 nan 8.280 nan 0.000 0.440 33 L N 3.636 124.655 121.223 -0.340 0.000 2.439 33 L HA 0.496 4.836 4.340 -0.001 0.000 0.270 33 L C -1.385 175.322 176.870 -0.272 0.000 0.972 33 L CA -0.465 54.127 54.840 -0.415 0.000 0.836 33 L CB 1.445 43.016 42.059 -0.814 0.000 1.255 33 L HN 0.495 nan 8.230 nan 0.000 0.404 34 N N 3.973 122.512 118.700 -0.270 0.000 2.430 34 N HA 0.539 5.278 4.740 -0.001 0.000 0.298 34 N C -1.701 173.558 175.510 -0.419 0.000 1.130 34 N CA -0.288 52.557 53.050 -0.343 0.000 0.894 34 N CB 1.454 39.642 38.487 -0.499 0.000 1.209 34 N HN 0.495 nan 8.380 nan 0.000 0.503 35 W N 1.590 122.693 121.300 -0.328 0.000 2.600 35 W HA 0.495 5.154 4.660 -0.001 0.000 0.325 35 W C -1.142 175.245 176.519 -0.220 0.000 1.034 35 W CA -0.517 56.772 57.345 -0.094 0.000 1.226 35 W CB 0.903 30.379 29.460 0.026 0.000 1.379 35 W HN 0.342 nan 8.180 nan 0.000 0.466 36 F N 3.517 123.752 119.950 0.474 0.000 2.579 36 F HA 0.646 5.173 4.527 -0.001 0.000 0.324 36 F C -0.418 175.540 175.800 0.264 0.000 1.058 36 F CA -1.369 56.802 58.000 0.285 0.000 0.944 36 F CB 1.454 40.574 39.000 0.199 0.000 1.245 36 F HN -0.019 nan 8.300 nan 0.000 0.477 37 L N 2.048 123.426 121.223 0.257 0.000 2.365 37 L HA 0.571 4.911 4.340 -0.001 0.000 0.273 37 L C -1.216 175.647 176.870 -0.012 0.000 1.000 37 L CA -0.393 54.376 54.840 -0.119 0.000 0.819 37 L CB 1.919 43.758 42.059 -0.367 0.000 1.284 37 L HN 0.713 nan 8.230 nan 0.000 0.418 38 Q N 4.245 124.036 119.800 -0.013 0.000 2.304 38 Q HA 0.559 4.899 4.340 -0.001 0.000 0.270 38 Q C -1.342 174.654 176.000 -0.007 0.000 1.035 38 Q CA -0.704 55.111 55.803 0.020 0.000 0.781 38 Q CB 1.635 30.428 28.738 0.091 0.000 1.261 38 Q HN 0.774 nan 8.270 nan 0.000 0.444 39 R N 3.539 124.028 120.500 -0.020 0.000 2.668 39 R HA 0.490 4.829 4.340 -0.001 0.000 0.279 39 R C -2.455 173.845 176.300 0.000 0.000 0.976 39 R CA -2.038 54.055 56.100 -0.011 0.000 0.978 39 R CB 0.964 31.254 30.300 -0.017 0.000 1.133 39 R HN 0.485 nan 8.270 nan 0.000 0.484 40 P HA -0.096 nan 4.420 nan 0.000 0.261 40 P C 0.475 177.775 177.300 0.000 0.000 1.173 40 P CA 1.232 64.340 63.100 0.013 0.000 0.760 40 P CB 0.384 32.097 31.700 0.023 0.000 0.783 41 G N 1.534 110.332 108.800 -0.003 0.000 2.168 41 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.257 41 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.257 41 G C -0.049 174.838 174.900 -0.022 0.000 0.997 41 G CA -0.061 45.032 45.100 -0.012 0.000 0.708 41 G HN 0.598 nan 8.290 nan 0.000 0.520 42 Q N -0.315 119.469 119.800 -0.027 0.000 2.423 42 Q HA 0.604 4.944 4.340 -0.001 0.000 0.278 42 Q C 0.198 176.165 176.000 -0.055 0.000 1.097 42 Q CA -0.279 55.503 55.803 -0.035 0.000 0.809 42 Q CB 1.953 30.674 28.738 -0.028 0.000 1.391 42 Q HN 0.508 nan 8.270 nan 0.000 0.428 43 S N 0.617 116.279 115.700 -0.064 0.000 2.585 43 S HA 0.399 4.868 4.470 -0.001 0.000 0.273 43 S C -2.411 172.131 174.600 -0.098 0.000 1.339 43 S CA -1.149 56.992 58.200 -0.098 0.000 1.028 43 S CB 0.116 63.263 63.200 -0.089 0.000 0.906 43 S HN 0.286 nan 8.310 nan 0.000 0.528 44 P HA 0.140 nan 4.420 nan 0.000 0.265 44 P C -0.789 176.522 177.300 0.018 0.000 1.193 44 P CA -0.119 62.910 63.100 -0.119 0.000 0.765 44 P CB 0.158 31.639 31.700 -0.365 0.000 0.823 45 Q N 2.308 122.180 119.800 0.121 0.000 2.293 45 Q HA 0.509 4.849 4.340 -0.001 0.000 0.261 45 Q C -0.851 175.310 176.000 0.268 0.000 0.960 45 Q CA -1.220 54.672 55.803 0.148 0.000 0.882 45 Q CB 1.036 29.794 28.738 0.035 0.000 1.275 45 Q HN 0.184 nan 8.270 nan 0.000 0.445 46 L N 4.056 125.432 121.223 0.254 0.000 2.455 46 L HA 0.072 4.412 4.340 -0.001 0.000 0.272 46 L C -0.513 176.345 176.870 -0.020 0.000 1.174 46 L CA 0.699 55.583 54.840 0.073 0.000 0.869 46 L CB 0.303 42.382 42.059 0.034 0.000 1.130 46 L HN 1.005 nan 8.230 nan 0.000 0.474 47 L N 5.158 126.346 121.223 -0.059 0.000 2.600 47 L HA 0.347 4.686 4.340 -0.001 0.000 0.213 47 L C -0.224 176.652 176.870 0.009 0.000 1.045 47 L CA -0.079 54.723 54.840 -0.063 0.000 0.863 47 L CB 0.281 42.307 42.059 -0.056 0.000 1.189 47 L HN 0.418 nan 8.230 nan 0.000 0.484 48 I N -0.161 120.438 120.570 0.048 0.000 2.656 48 I HA 0.290 4.460 4.170 -0.001 0.000 0.292 48 I C -1.197 174.945 176.117 0.043 0.000 1.144 48 I CA -0.654 60.689 61.300 0.071 0.000 1.038 48 I CB 1.855 39.974 38.000 0.197 0.000 1.244 48 I HN -0.008 nan 8.210 nan 0.000 0.420 49 Y N 2.542 122.807 120.300 -0.058 0.000 2.562 49 Y HA 0.691 5.240 4.550 -0.000 0.000 0.343 49 Y C 0.568 176.425 175.900 -0.072 0.000 1.025 49 Y CA -1.621 56.428 58.100 -0.085 0.000 1.082 49 Y CB 1.086 39.498 38.460 -0.081 0.000 1.264 49 Y HN 0.594 nan 8.280 nan 0.000 0.478 50 R N 3.256 123.735 120.500 -0.036 0.000 3.322 50 R HA -0.338 4.001 4.340 -0.001 0.000 0.253 50 R C 0.725 176.885 176.300 -0.233 0.000 0.987 50 R CA 0.984 56.951 56.100 -0.223 0.000 0.666 50 R CB -1.300 28.872 30.300 -0.213 0.000 1.072 50 R HN 1.158 nan 8.270 nan 0.000 0.447 51 M N -2.043 117.452 119.600 -0.174 0.000 2.801 51 M HA -0.395 4.085 4.480 -0.001 0.000 0.146 51 M C 0.397 176.709 176.300 0.019 0.000 0.699 51 M CA 2.684 57.944 55.300 -0.068 0.000 0.556 51 M CB -1.114 31.468 32.600 -0.029 0.000 2.050 51 M HN 0.445 nan 8.290 nan 0.000 0.258 52 S N -0.916 114.736 115.700 -0.080 0.000 2.846 52 S HA 0.406 4.876 4.470 -0.001 0.000 0.249 52 S C -0.375 174.124 174.600 -0.169 0.000 1.028 52 S CA -0.352 57.807 58.200 -0.067 0.000 1.043 52 S CB 0.023 63.200 63.200 -0.037 0.000 0.990 52 S HN 0.618 nan 8.310 nan 0.000 0.564 53 N N 2.146 120.631 118.700 -0.358 0.000 2.437 53 N HA 0.464 5.204 4.740 -0.001 0.000 0.259 53 N C -1.002 174.291 175.510 -0.361 0.000 0.983 53 N CA -0.549 52.179 53.050 -0.537 0.000 0.937 53 N CB 1.220 38.930 38.487 -1.294 0.000 1.122 53 N HN 0.260 nan 8.380 nan 0.000 0.499 54 L N 2.598 123.745 121.223 -0.126 0.000 2.477 54 L HA 0.319 4.659 4.340 -0.001 0.000 0.272 54 L C 0.296 177.230 176.870 0.105 0.000 1.157 54 L CA 0.025 54.867 54.840 0.002 0.000 0.889 54 L CB -0.299 41.778 42.059 0.030 0.000 1.158 54 L HN 0.643 nan 8.230 nan 0.000 0.473 55 A N 4.014 126.923 122.820 0.149 0.000 2.366 55 A HA 0.455 4.774 4.320 -0.001 0.000 0.249 55 A C 0.537 178.181 177.584 0.100 0.000 1.084 55 A CA -0.301 51.860 52.037 0.207 0.000 0.794 55 A CB 0.013 19.087 19.000 0.123 0.000 1.034 55 A HN 0.803 nan 8.150 nan 0.000 0.491 56 S N -0.299 115.445 115.700 0.073 0.000 2.562 56 S HA 0.453 4.923 4.470 -0.001 0.000 0.281 56 S C 1.433 176.043 174.600 0.017 0.000 1.333 56 S CA 0.758 58.982 58.200 0.039 0.000 1.052 56 S CB 0.816 64.029 63.200 0.021 0.000 0.884 56 S HN 2.130 nan 8.310 nan 0.000 0.506 57 G N 1.284 110.093 108.800 0.015 0.000 2.241 57 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.244 57 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.244 57 G C 0.083 174.981 174.900 -0.004 0.000 0.998 57 G CA 0.035 45.137 45.100 0.005 0.000 0.621 57 G HN 0.730 nan 8.290 nan 0.000 0.519 58 V N 4.066 123.972 119.914 -0.013 0.000 2.465 58 V HA 0.470 4.590 4.120 -0.001 0.000 0.279 58 V C -0.944 175.176 176.094 0.042 0.000 1.045 58 V CA -1.290 60.980 62.300 -0.050 0.000 0.938 58 V CB 1.279 33.024 31.823 -0.129 0.000 0.986 58 V HN 0.304 nan 8.190 nan 0.000 0.467 59 P HA -0.016 nan 4.420 nan 0.000 0.267 59 P C 0.266 177.693 177.300 0.212 0.000 1.201 59 P CA 0.055 63.262 63.100 0.179 0.000 0.775 59 P CB 0.866 32.712 31.700 0.242 0.000 0.854 60 D N 1.201 121.675 120.400 0.123 0.000 2.351 60 D HA -0.123 4.517 4.640 -0.001 0.000 0.216 60 D C 1.754 178.101 176.300 0.077 0.000 0.968 60 D CA 0.882 54.935 54.000 0.088 0.000 0.899 60 D CB -0.056 40.770 40.800 0.044 0.000 0.907 60 D HN 0.301 nan 8.370 nan 0.000 0.514 61 R N -1.010 119.536 120.500 0.077 0.000 2.237 61 R HA -0.023 4.317 4.340 -0.001 0.000 0.219 61 R C 0.103 176.292 176.300 -0.184 0.000 1.080 61 R CA 0.295 56.347 56.100 -0.080 0.000 0.995 61 R CB -0.051 30.146 30.300 -0.173 0.000 0.875 61 R HN 0.160 nan 8.270 nan 0.000 0.462 62 F N 0.263 120.185 119.950 -0.047 0.000 2.399 62 F HA 0.263 4.789 4.527 -0.000 0.000 0.334 62 F C 0.595 176.346 175.800 -0.081 0.000 1.097 62 F CA -0.593 57.361 58.000 -0.077 0.000 1.076 62 F CB 1.663 40.636 39.000 -0.045 0.000 1.162 62 F HN -0.161 nan 8.300 nan 0.000 0.495 63 S N 0.646 116.373 115.700 0.044 0.000 2.550 63 S HA 0.881 5.351 4.470 -0.001 0.000 0.270 63 S C -0.869 173.704 174.600 -0.046 0.000 1.145 63 S CA -0.818 57.381 58.200 -0.003 0.000 0.852 63 S CB 1.597 64.780 63.200 -0.029 0.000 1.119 63 S HN 1.001 nan 8.310 nan 0.000 0.465 64 G N 0.375 109.171 108.800 -0.006 0.000 2.524 64 G HA2 0.787 4.747 3.960 -0.001 0.000 0.310 64 G HA3 0.787 4.747 3.960 -0.001 0.000 0.310 64 G C -0.697 174.252 174.900 0.083 0.000 1.279 64 G CA -0.390 44.740 45.100 0.050 0.000 0.974 64 G HN 1.707 nan 8.290 nan 0.000 0.484 65 S N -0.588 115.201 115.700 0.148 0.000 2.643 65 S HA 0.963 5.433 4.470 -0.001 0.000 0.270 65 S C -0.245 174.476 174.600 0.201 0.000 1.166 65 S CA -0.080 58.195 58.200 0.126 0.000 0.815 65 S CB 1.774 65.008 63.200 0.056 0.000 1.139 65 S HN 2.367 nan 8.310 nan 0.000 0.472 66 G N 0.222 109.105 108.800 0.138 0.000 2.313 66 G HA2 0.533 4.493 3.960 -0.001 0.000 0.296 66 G HA3 0.533 4.493 3.960 -0.001 0.000 0.296 66 G C -0.407 174.501 174.900 0.014 0.000 1.356 66 G CA 0.034 45.190 45.100 0.093 0.000 0.833 66 G HN 1.641 nan 8.290 nan 0.000 0.552 67 S N -1.039 114.587 115.700 -0.124 0.000 2.430 67 S HA 0.497 4.966 4.470 -0.001 0.000 0.246 67 S C 0.907 175.471 174.600 -0.060 0.000 1.155 67 S CA 0.456 58.599 58.200 -0.095 0.000 1.054 67 S CB 0.848 63.966 63.200 -0.137 0.000 1.154 67 S HN 0.615 nan 8.310 nan 0.000 0.482 68 E N 0.614 120.777 120.200 -0.062 0.000 2.400 68 E HA 0.076 4.426 4.350 -0.001 0.000 0.195 68 E C 1.048 177.665 176.600 0.028 0.000 1.012 68 E CA 1.097 57.521 56.400 0.039 0.000 0.875 68 E CB 0.154 29.872 29.700 0.031 0.000 0.859 68 E HN 0.850 nan 8.360 nan 0.000 0.498 69 T N -2.858 111.549 114.554 -0.245 0.000 3.041 69 T HA 0.443 4.793 4.350 -0.001 0.000 0.276 69 T C 0.318 174.548 174.700 -0.783 0.000 0.948 69 T CA -0.260 61.664 62.100 -0.293 0.000 0.885 69 T CB 0.836 69.642 68.868 -0.102 0.000 1.175 69 T HN 0.061 nan 8.240 nan 0.000 0.529 70 A N 1.259 123.462 122.820 -1.028 0.000 2.318 70 A HA 0.788 5.108 4.320 -0.001 0.000 0.317 70 A C -1.331 175.607 177.584 -1.077 0.000 1.159 70 A CA -0.741 50.794 52.037 -0.837 0.000 0.799 70 A CB 0.826 19.621 19.000 -0.342 0.000 1.194 70 A HN 0.338 nan 8.150 nan 0.000 0.479 71 F N 0.461 120.478 119.950 0.111 0.000 2.551 71 F HA 0.710 5.237 4.527 -0.000 0.000 0.316 71 F C 0.360 176.365 175.800 0.341 0.000 1.089 71 F CA -0.489 57.632 58.000 0.202 0.000 0.915 71 F CB 2.765 41.860 39.000 0.159 0.000 1.186 71 F HN 0.391 nan 8.300 nan 0.000 0.456 72 T N 3.251 118.087 114.554 0.471 0.000 2.886 72 T HA 0.554 4.904 4.350 -0.001 0.000 0.292 72 T C -1.572 173.167 174.700 0.065 0.000 1.012 72 T CA -0.469 61.789 62.100 0.264 0.000 0.982 72 T CB 1.809 70.732 68.868 0.092 0.000 1.018 72 T HN 0.533 nan 8.240 nan 0.000 0.451 73 L N 3.400 124.408 121.223 -0.359 0.000 2.294 73 L HA 0.600 4.940 4.340 -0.001 0.000 0.283 73 L C -0.281 176.320 176.870 -0.448 0.000 1.015 73 L CA -0.407 54.001 54.840 -0.720 0.000 0.831 73 L CB 0.623 41.675 42.059 -1.678 0.000 1.217 73 L HN 0.390 nan 8.230 nan 0.000 0.420 74 R N 3.232 123.556 120.500 -0.293 0.000 2.265 74 R HA 0.467 4.806 4.340 -0.001 0.000 0.319 74 R C -0.898 175.206 176.300 -0.327 0.000 1.006 74 R CA -0.377 55.568 56.100 -0.258 0.000 0.880 74 R CB 1.432 31.631 30.300 -0.168 0.000 1.077 74 R HN 0.632 nan 8.270 nan 0.000 0.454 75 T N 1.608 115.915 114.554 -0.411 0.000 2.770 75 T HA 0.173 4.522 4.350 -0.001 0.000 0.297 75 T C 0.082 174.535 174.700 -0.411 0.000 0.997 75 T CA -0.200 61.536 62.100 -0.607 0.000 0.949 75 T CB 1.354 69.816 68.868 -0.678 0.000 0.941 75 T HN 0.335 nan 8.240 nan 0.000 0.457 76 S N 2.407 117.887 115.700 -0.367 0.000 2.617 76 S HA 0.420 4.889 4.470 -0.001 0.000 0.283 76 S C 0.618 175.092 174.600 -0.211 0.000 1.189 76 S CA -0.735 57.326 58.200 -0.231 0.000 1.036 76 S CB 0.261 63.362 63.200 -0.165 0.000 1.014 76 S HN 0.790 nan 8.310 nan 0.000 0.522 77 R N 0.796 121.208 120.500 -0.146 0.000 3.405 77 R HA -0.131 4.209 4.340 -0.001 0.000 0.258 77 R C -0.118 176.109 176.300 -0.122 0.000 1.030 77 R CA 0.280 56.313 56.100 -0.112 0.000 0.691 77 R CB -2.470 27.779 30.300 -0.086 0.000 1.093 77 R HN 0.448 nan 8.270 nan 0.000 0.448 78 V N 1.024 120.847 119.914 -0.150 0.000 2.902 78 V HA -0.211 3.909 4.120 -0.001 0.000 0.297 78 V C 1.188 177.235 176.094 -0.079 0.000 1.230 78 V CA 1.321 63.537 62.300 -0.139 0.000 1.344 78 V CB 0.265 32.011 31.823 -0.128 0.000 0.889 78 V HN 0.298 nan 8.190 nan 0.000 0.515 79 E N 2.246 122.416 120.200 -0.050 0.000 2.378 79 E HA 0.642 4.992 4.350 -0.001 0.000 0.265 79 E C 0.887 177.485 176.600 -0.003 0.000 0.932 79 E CA -0.372 56.015 56.400 -0.021 0.000 0.795 79 E CB 1.730 31.430 29.700 -0.001 0.000 1.296 79 E HN 0.568 nan 8.360 nan 0.000 0.438 80 A N 0.836 123.648 122.820 -0.013 0.000 1.908 80 A HA -0.249 4.071 4.320 -0.001 0.000 0.218 80 A C 1.843 179.432 177.584 0.009 0.000 1.181 80 A CA 1.910 53.937 52.037 -0.018 0.000 0.627 80 A CB -0.482 18.495 19.000 -0.038 0.000 0.818 80 A HN 0.761 nan 8.150 nan 0.000 0.445 81 E N -0.290 119.926 120.200 0.026 0.000 2.401 81 E HA -0.190 4.160 4.350 -0.001 0.000 0.199 81 E C 0.443 177.103 176.600 0.099 0.000 1.023 81 E CA 0.889 57.317 56.400 0.047 0.000 0.859 81 E CB -0.122 29.608 29.700 0.050 0.000 0.780 81 E HN 0.541 nan 8.360 nan 0.000 0.523 82 D N 0.538 121.017 120.400 0.132 0.000 2.363 82 D HA -0.065 4.574 4.640 -0.001 0.000 0.220 82 D C 0.738 177.185 176.300 0.245 0.000 0.994 82 D CA 0.353 54.501 54.000 0.246 0.000 0.890 82 D CB -0.060 40.861 40.800 0.203 0.000 0.906 82 D HN 0.117 nan 8.370 nan 0.000 0.530 83 V N -1.285 118.708 119.914 0.133 0.000 2.788 83 V HA 0.544 4.663 4.120 -0.001 0.000 0.307 83 V C 0.787 176.941 176.094 0.101 0.000 1.069 83 V CA 0.231 62.601 62.300 0.117 0.000 1.173 83 V CB 0.592 32.439 31.823 0.041 0.000 0.925 83 V HN 0.269 nan 8.190 nan 0.000 0.492 84 G N 2.442 111.309 108.800 0.111 0.000 2.356 84 G HA2 0.398 4.358 3.960 -0.001 0.000 0.288 84 G HA3 0.398 4.358 3.960 -0.001 0.000 0.288 84 G C -1.351 173.569 174.900 0.033 0.000 1.302 84 G CA -0.271 44.839 45.100 0.017 0.000 0.887 84 G HN 1.331 nan 8.290 nan 0.000 0.521 85 V N 0.472 120.358 119.914 -0.047 0.000 2.459 85 V HA 0.634 4.753 4.120 -0.001 0.000 0.295 85 V C -0.992 175.040 176.094 -0.104 0.000 1.029 85 V CA -0.668 61.616 62.300 -0.026 0.000 0.874 85 V CB 1.183 32.969 31.823 -0.062 0.000 0.985 85 V HN 0.589 nan 8.190 nan 0.000 0.438 86 Y N 3.708 124.030 120.300 0.038 0.000 2.360 86 Y HA 0.677 5.226 4.550 -0.000 0.000 0.337 86 Y C -0.467 175.568 175.900 0.225 0.000 1.039 86 Y CA -0.635 57.604 58.100 0.231 0.000 1.109 86 Y CB 1.463 40.050 38.460 0.213 0.000 1.201 86 Y HN 0.530 nan 8.280 nan 0.000 0.458 87 Y N 1.365 122.011 120.300 0.578 0.000 2.446 87 Y HA 0.574 5.124 4.550 -0.000 0.000 0.345 87 Y C -0.029 176.131 175.900 0.434 0.000 0.984 87 Y CA -1.553 56.833 58.100 0.477 0.000 1.058 87 Y CB 1.413 40.093 38.460 0.366 0.000 1.220 87 Y HN 0.718 nan 8.280 nan 0.000 0.455 88 c N 2.635 121.330 118.600 0.160 0.000 2.397 88 c HA 0.900 5.470 4.570 -0.001 0.000 0.343 88 c C -0.330 173.723 174.090 -0.062 0.000 1.188 88 c CA -1.007 55.034 56.329 -0.479 0.000 1.992 88 c CB 1.021 42.884 42.510 -1.078 0.000 2.358 88 c HN 0.976 nan 8.230 nan 0.000 0.518 89 M N 2.756 122.252 119.600 -0.172 0.000 2.371 89 M HA 0.410 4.890 4.480 -0.001 0.000 0.287 89 M C -1.576 174.588 176.300 -0.228 0.000 1.149 89 M CA -0.140 55.057 55.300 -0.171 0.000 0.929 89 M CB 2.348 34.857 32.600 -0.151 0.000 1.683 89 M HN 1.073 nan 8.290 nan 0.000 0.470 90 Q N 2.830 122.505 119.800 -0.210 0.000 2.256 90 Q HA 0.415 4.754 4.340 -0.001 0.000 0.257 90 Q C -0.804 175.144 176.000 -0.087 0.000 0.936 90 Q CA -0.104 55.613 55.803 -0.143 0.000 0.903 90 Q CB 0.706 29.380 28.738 -0.107 0.000 1.263 90 Q HN 0.793 nan 8.270 nan 0.000 0.440 91 H N 1.500 120.397 119.070 -0.288 0.000 2.549 91 H HA 0.306 4.862 4.556 -0.001 0.000 0.253 91 H C 0.092 175.296 175.328 -0.207 0.000 1.170 91 H CA -0.487 55.220 56.048 -0.568 0.000 0.943 91 H CB 0.307 29.439 29.762 -1.050 0.000 1.849 91 H HN 0.548 nan 8.280 nan 0.000 0.603 92 L N 0.431 121.570 121.223 -0.141 0.000 2.068 92 L HA 0.248 4.588 4.340 -0.001 0.000 0.204 92 L C 0.089 176.881 176.870 -0.130 0.000 1.076 92 L CA 1.425 56.148 54.840 -0.195 0.000 0.753 92 L CB 0.214 42.233 42.059 -0.065 0.000 0.910 92 L HN 0.391 nan 8.230 nan 0.000 0.439 93 E N -1.853 118.343 120.200 -0.007 0.000 2.343 93 E HA 0.271 4.620 4.350 -0.001 0.000 0.270 93 E C -1.577 174.963 176.600 -0.100 0.000 0.895 93 E CA -0.936 55.425 56.400 -0.067 0.000 0.767 93 E CB 1.226 30.911 29.700 -0.025 0.000 1.248 93 E HN -0.107 nan 8.360 nan 0.000 0.440 94 Y N 2.064 122.259 120.300 -0.175 0.000 2.319 94 Y HA 0.201 4.751 4.550 -0.000 0.000 0.328 94 Y C -1.624 174.172 175.900 -0.174 0.000 1.133 94 Y CA -1.947 55.930 58.100 -0.370 0.000 1.265 94 Y CB 0.256 38.503 38.460 -0.355 0.000 1.218 94 Y HN 0.280 nan 8.280 nan 0.000 0.508 95 P HA 0.220 nan 4.420 nan 0.000 0.284 95 P C -1.089 176.221 177.300 0.015 0.000 1.253 95 P CA -0.393 62.692 63.100 -0.025 0.000 0.800 95 P CB 0.799 32.498 31.700 -0.001 0.000 0.961 96 F N 1.148 121.149 119.950 0.086 0.000 2.529 96 F HA 0.273 4.799 4.527 -0.001 0.000 0.365 96 F C 1.511 177.251 175.800 -0.099 0.000 1.102 96 F CA 0.133 58.098 58.000 -0.058 0.000 1.271 96 F CB -0.035 38.902 39.000 -0.106 0.000 1.120 96 F HN 0.253 nan 8.300 nan 0.000 0.579 97 T N 0.305 114.878 114.554 0.032 0.000 2.900 97 T HA 0.759 5.109 4.350 -0.001 0.000 0.295 97 T C -0.928 173.709 174.700 -0.105 0.000 1.044 97 T CA -0.818 61.297 62.100 0.023 0.000 0.995 97 T CB 1.321 70.242 68.868 0.088 0.000 1.072 97 T HN 0.155 nan 8.240 nan 0.000 0.473 98 F N 0.549 120.559 119.950 0.101 0.000 2.470 98 F HA 0.709 5.236 4.527 -0.001 0.000 0.329 98 F C 1.215 177.093 175.800 0.131 0.000 1.072 98 F CA -0.664 57.402 58.000 0.110 0.000 0.989 98 F CB 1.476 40.536 39.000 0.099 0.000 1.193 98 F HN 0.986 nan 8.300 nan 0.000 0.481 99 G N 0.117 109.126 108.800 0.348 0.000 2.599 99 G HA2 0.279 4.239 3.960 -0.001 0.000 0.264 99 G HA3 0.279 4.239 3.960 -0.001 0.000 0.264 99 G C 0.519 175.604 174.900 0.309 0.000 1.200 99 G CA -0.550 44.702 45.100 0.253 0.000 0.896 99 G HN 0.665 nan 8.290 nan 0.000 0.536 100 S N -0.481 115.340 115.700 0.202 0.000 2.442 100 S HA 0.222 4.692 4.470 -0.001 0.000 0.236 100 S C 1.315 175.943 174.600 0.047 0.000 1.007 100 S CA 1.058 59.353 58.200 0.159 0.000 0.965 100 S CB -0.620 62.643 63.200 0.105 0.000 0.773 100 S HN 1.947 nan 8.310 nan 0.000 0.504 101 G N 0.201 108.969 108.800 -0.054 0.000 2.719 101 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.686 101 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.686 101 G C -0.699 174.110 174.900 -0.153 0.000 1.201 101 G CA -0.678 44.154 45.100 -0.445 0.000 0.768 101 G HN 0.194 nan 8.290 nan 0.000 0.629 102 T N 2.136 116.655 114.554 -0.059 0.000 2.881 102 T HA 0.510 4.860 4.350 -0.001 0.000 0.291 102 T C 0.146 174.903 174.700 0.095 0.000 0.990 102 T CA -0.650 61.480 62.100 0.050 0.000 0.976 102 T CB 1.702 70.637 68.868 0.112 0.000 0.970 102 T HN 0.725 nan 8.240 nan 0.000 0.438 103 K N 3.126 123.570 120.400 0.074 0.000 2.258 103 K HA 0.414 4.734 4.320 -0.001 0.000 0.284 103 K C -0.552 176.132 176.600 0.141 0.000 1.051 103 K CA -0.799 55.554 56.287 0.111 0.000 0.923 103 K CB 0.510 33.057 32.500 0.078 0.000 1.046 103 K HN 0.312 nan 8.250 nan 0.000 0.474 104 L N 4.721 126.067 121.223 0.205 0.000 2.278 104 L HA 0.235 4.575 4.340 -0.001 0.000 0.287 104 L C -0.939 176.009 176.870 0.129 0.000 1.072 104 L CA 0.411 55.347 54.840 0.161 0.000 0.819 104 L CB 0.691 42.888 42.059 0.230 0.000 1.176 104 L HN 0.642 nan 8.230 nan 0.000 0.435 105 E N 5.662 125.926 120.200 0.106 0.000 2.158 105 E HA 0.380 4.730 4.350 -0.001 0.000 0.271 105 E C -1.136 175.529 176.600 0.108 0.000 0.911 105 E CA -0.874 55.604 56.400 0.130 0.000 0.767 105 E CB 1.848 31.640 29.700 0.154 0.000 1.120 105 E HN 0.415 nan 8.360 nan 0.000 0.405 106 L N 3.194 124.478 121.223 0.101 0.000 2.305 106 L HA 0.278 4.618 4.340 -0.001 0.000 0.281 106 L C 0.043 176.967 176.870 0.089 0.000 1.085 106 L CA -0.188 54.682 54.840 0.050 0.000 0.813 106 L CB 0.655 42.703 42.059 -0.018 0.000 1.157 106 L HN 0.448 nan 8.230 nan 0.000 0.436 107 K N 4.868 125.305 120.400 0.060 0.000 2.267 107 K HA 0.447 4.767 4.320 -0.001 0.000 0.282 107 K C -0.080 176.471 176.600 -0.081 0.000 1.078 107 K CA -0.495 55.854 56.287 0.105 0.000 0.903 107 K CB 1.097 33.660 32.500 0.103 0.000 1.111 107 K HN 0.559 nan 8.250 nan 0.000 0.475 108 R N 0.756 121.021 120.500 -0.392 0.000 3.029 108 R HA 0.724 5.063 4.340 -0.001 0.000 0.239 108 R C -0.741 175.364 176.300 -0.326 0.000 1.351 108 R CA -1.098 54.738 56.100 -0.441 0.000 1.052 108 R CB 0.628 30.587 30.300 -0.567 0.000 1.354 108 R HN 0.416 nan 8.270 nan 0.000 0.499 109 A N 0.962 123.674 122.820 -0.179 0.000 2.407 109 A HA 0.211 4.531 4.320 -0.001 0.000 0.248 109 A C -0.660 176.983 177.584 0.099 0.000 1.082 109 A CA -0.377 51.657 52.037 -0.006 0.000 0.785 109 A CB -0.087 18.913 19.000 -0.001 0.000 1.020 109 A HN 0.695 nan 8.150 nan 0.000 0.489 110 D N 0.077 120.628 120.400 0.253 0.000 2.390 110 D HA 0.454 5.094 4.640 -0.001 0.000 0.236 110 D C 0.152 176.607 176.300 0.258 0.000 1.189 110 D CA 1.655 55.883 54.000 0.380 0.000 0.887 110 D CB 0.717 41.695 40.800 0.297 0.000 1.198 110 D HN 0.821 nan 8.370 nan 0.000 0.444 111 A N 0.427 123.418 122.820 0.284 0.000 2.517 111 A HA 0.683 5.002 4.320 -0.001 0.000 0.297 111 A C -0.750 176.859 177.584 0.042 0.000 1.050 111 A CA -0.584 51.544 52.037 0.152 0.000 0.694 111 A CB 1.357 20.445 19.000 0.147 0.000 1.277 111 A HN 0.554 nan 8.150 nan 0.000 0.400 112 A N 3.366 126.185 122.820 -0.002 0.000 2.371 112 A HA 0.776 5.096 4.320 -0.001 0.000 0.257 112 A C -2.279 175.273 177.584 -0.053 0.000 1.089 112 A CA -1.363 50.615 52.037 -0.099 0.000 0.794 112 A CB -0.219 18.767 19.000 -0.023 0.000 1.029 112 A HN 0.599 nan 8.150 nan 0.000 0.488 113 P HA 0.217 nan 4.420 nan 0.000 0.278 113 P C -0.601 176.726 177.300 0.045 0.000 1.238 113 P CA 0.016 63.142 63.100 0.043 0.000 0.794 113 P CB 0.845 32.486 31.700 -0.098 0.000 0.955 114 T N 2.103 116.715 114.554 0.096 0.000 2.781 114 T HA 0.276 4.626 4.350 -0.001 0.000 0.305 114 T C 0.165 174.922 174.700 0.094 0.000 1.001 114 T CA -0.312 61.833 62.100 0.074 0.000 0.950 114 T CB 0.106 69.020 68.868 0.077 0.000 0.955 114 T HN 0.082 nan 8.240 nan 0.000 0.471 115 V N 3.653 123.599 119.914 0.053 0.000 2.465 115 V HA 0.528 4.648 4.120 -0.001 0.000 0.279 115 V C 0.313 176.432 176.094 0.042 0.000 1.045 115 V CA -0.470 61.857 62.300 0.046 0.000 0.938 115 V CB 1.466 33.275 31.823 -0.023 0.000 0.986 115 V HN 0.864 nan 8.190 nan 0.000 0.467 116 S N 4.730 120.478 115.700 0.080 0.000 2.538 116 S HA 0.680 5.149 4.470 -0.001 0.000 0.288 116 S C -0.687 173.839 174.600 -0.125 0.000 1.108 116 S CA -0.419 57.769 58.200 -0.020 0.000 0.971 116 S CB 1.884 65.171 63.200 0.145 0.000 1.041 116 S HN 0.687 nan 8.310 nan 0.000 0.483 117 I N 2.758 123.138 120.570 -0.316 0.000 2.474 117 I HA 0.652 4.821 4.170 -0.001 0.000 0.294 117 I C -1.907 173.899 176.117 -0.518 0.000 1.005 117 I CA -1.025 60.169 61.300 -0.176 0.000 1.113 117 I CB 0.907 38.958 38.000 0.085 0.000 1.289 117 I HN 0.549 nan 8.210 nan 0.000 0.436 118 F N 7.138 127.081 119.950 -0.012 0.000 2.518 118 F HA 0.570 5.097 4.527 -0.000 0.000 0.323 118 F C -2.333 173.341 175.800 -0.210 0.000 1.129 118 F CA -2.110 55.801 58.000 -0.147 0.000 0.920 118 F CB 1.452 40.353 39.000 -0.166 0.000 1.160 118 F HN 0.256 nan 8.300 nan 0.000 0.440 119 P HA 0.255 nan 4.420 nan 0.000 0.274 119 P C -2.559 174.610 177.300 -0.217 0.000 1.256 119 P CA -1.199 61.623 63.100 -0.463 0.000 0.795 119 P CB 0.232 31.446 31.700 -0.811 0.000 1.038 120 P HA 0.033 nan 4.420 nan 0.000 0.268 120 P C -0.234 176.957 177.300 -0.182 0.000 1.208 120 P CA 0.164 63.086 63.100 -0.297 0.000 0.777 120 P CB 0.176 31.553 31.700 -0.539 0.000 0.875 121 S N -0.085 115.534 115.700 -0.135 0.000 2.617 121 S HA 0.145 4.615 4.470 -0.001 0.000 0.269 121 S C 1.373 175.930 174.600 -0.071 0.000 1.292 121 S CA 0.124 58.273 58.200 -0.085 0.000 1.010 121 S CB 0.608 63.765 63.200 -0.071 0.000 0.944 121 S HN 0.475 nan 8.310 nan 0.000 0.536 122 S N 0.877 116.552 115.700 -0.042 0.000 2.419 122 S HA -0.146 4.324 4.470 -0.001 0.000 0.233 122 S C 1.244 175.828 174.600 -0.027 0.000 1.016 122 S CA 1.058 59.244 58.200 -0.023 0.000 0.974 122 S CB -0.721 62.473 63.200 -0.009 0.000 0.786 122 S HN 0.807 nan 8.310 nan 0.000 0.492 123 E N 1.420 121.600 120.200 -0.033 0.000 2.106 123 E HA -0.114 4.236 4.350 -0.001 0.000 0.192 123 E C 2.225 178.803 176.600 -0.038 0.000 0.984 123 E CA 1.214 57.596 56.400 -0.031 0.000 0.806 123 E CB -0.273 29.408 29.700 -0.031 0.000 0.750 123 E HN 0.765 nan 8.360 nan 0.000 0.458 124 Q N 0.379 120.145 119.800 -0.056 0.000 2.083 124 Q HA -0.107 4.232 4.340 -0.001 0.000 0.198 124 Q C 2.068 178.032 176.000 -0.061 0.000 0.969 124 Q CA 0.822 56.585 55.803 -0.067 0.000 0.838 124 Q CB 0.021 28.700 28.738 -0.098 0.000 0.900 124 Q HN 0.290 nan 8.270 nan 0.000 0.436 125 L N 0.156 121.343 121.223 -0.060 0.000 2.042 125 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 125 L C 2.332 179.197 176.870 -0.007 0.000 1.076 125 L CA 1.664 56.486 54.840 -0.030 0.000 0.749 125 L CB -0.643 41.415 42.059 -0.002 0.000 0.893 125 L HN 0.255 nan 8.230 nan 0.000 0.432 126 T N -1.237 113.312 114.554 -0.009 0.000 3.025 126 T HA -0.115 4.235 4.350 -0.001 0.000 0.270 126 T C 1.783 176.479 174.700 -0.007 0.000 1.126 126 T CA 1.329 63.427 62.100 -0.003 0.000 1.105 126 T CB -0.214 68.651 68.868 -0.005 0.000 0.884 126 T HN 0.511 nan 8.240 nan 0.000 0.522 127 S N -0.175 115.516 115.700 -0.014 0.000 2.540 127 S HA 0.455 4.924 4.470 -0.001 0.000 0.218 127 S C 1.732 176.325 174.600 -0.012 0.000 0.977 127 S CA 0.389 58.581 58.200 -0.014 0.000 0.918 127 S CB 0.090 63.278 63.200 -0.021 0.000 0.806 127 S HN 0.609 nan 8.310 nan 0.000 0.496 128 G N -0.062 108.733 108.800 -0.008 0.000 2.176 128 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.253 128 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.253 128 G C 0.354 175.249 174.900 -0.009 0.000 0.979 128 G CA -0.216 44.883 45.100 -0.001 0.000 0.641 128 G HN 1.171 nan 8.290 nan 0.000 0.530 129 G N -0.813 107.966 108.800 -0.034 0.000 2.454 129 G HA2 0.847 4.806 3.960 -0.001 0.000 0.329 129 G HA3 0.847 4.806 3.960 -0.001 0.000 0.329 129 G C -0.369 174.462 174.900 -0.115 0.000 1.177 129 G CA -0.025 45.040 45.100 -0.059 0.000 0.951 129 G HN 1.625 nan 8.290 nan 0.000 0.485 130 A N 0.776 123.497 122.820 -0.166 0.000 2.569 130 A HA 0.690 5.010 4.320 -0.001 0.000 0.282 130 A C -0.241 177.135 177.584 -0.347 0.000 1.165 130 A CA -0.448 51.374 52.037 -0.359 0.000 0.747 130 A CB 1.094 19.798 19.000 -0.492 0.000 1.215 130 A HN 0.633 nan 8.150 nan 0.000 0.431 131 S N 0.974 116.486 115.700 -0.313 0.000 2.442 131 S HA 0.565 5.035 4.470 -0.001 0.000 0.297 131 S C -0.141 174.297 174.600 -0.269 0.000 1.131 131 S CA -0.438 57.605 58.200 -0.261 0.000 1.092 131 S CB 1.385 64.479 63.200 -0.178 0.000 0.998 131 S HN 0.586 nan 8.310 nan 0.000 0.478 132 V N 4.344 124.088 119.914 -0.284 0.000 2.398 132 V HA 0.472 4.592 4.120 -0.001 0.000 0.286 132 V C -0.311 175.770 176.094 -0.022 0.000 1.026 132 V CA -0.605 61.621 62.300 -0.124 0.000 0.868 132 V CB 1.511 33.254 31.823 -0.132 0.000 0.982 132 V HN 0.656 nan 8.190 nan 0.000 0.443 133 V N 3.834 123.844 119.914 0.159 0.000 2.495 133 V HA 0.469 4.589 4.120 -0.001 0.000 0.298 133 V C -0.254 175.949 176.094 0.181 0.000 1.031 133 V CA -0.421 61.954 62.300 0.126 0.000 0.871 133 V CB 1.806 33.542 31.823 -0.145 0.000 0.988 133 V HN 0.960 nan 8.190 nan 0.000 0.432 134 c N 5.295 123.987 118.600 0.153 0.000 2.408 134 c HA 0.722 5.292 4.570 -0.001 0.000 0.321 134 c C -0.662 173.431 174.090 0.005 0.000 1.245 134 c CA -0.694 55.648 56.329 0.021 0.000 1.523 134 c CB 0.842 43.298 42.510 -0.091 0.000 2.178 134 c HN 0.689 nan 8.230 nan 0.000 0.488 135 F N 4.119 124.177 119.950 0.180 0.000 2.427 135 F HA 0.620 5.146 4.527 -0.001 0.000 0.346 135 F C -0.123 175.731 175.800 0.090 0.000 1.120 135 F CA -1.134 56.948 58.000 0.137 0.000 1.033 135 F CB 1.111 40.221 39.000 0.183 0.000 1.126 135 F HN 0.173 nan 8.300 nan 0.000 0.462 136 L N 5.011 126.410 121.223 0.294 0.000 2.356 136 L HA 0.391 4.731 4.340 -0.001 0.000 0.264 136 L C -0.481 176.628 176.870 0.398 0.000 1.029 136 L CA -0.444 54.531 54.840 0.226 0.000 0.897 136 L CB 0.085 42.178 42.059 0.057 0.000 1.256 136 L HN 0.397 nan 8.230 nan 0.000 0.444 137 N N 2.020 120.891 118.700 0.286 0.000 2.456 137 N HA 0.322 5.062 4.740 -0.001 0.000 0.296 137 N C -0.093 175.516 175.510 0.164 0.000 1.102 137 N CA -0.670 52.489 53.050 0.182 0.000 0.924 137 N CB 0.979 39.508 38.487 0.070 0.000 1.186 137 N HN 0.356 nan 8.380 nan 0.000 0.492 138 N N -0.346 118.363 118.700 0.014 0.000 2.708 138 N HA -0.206 4.534 4.740 -0.001 0.000 0.255 138 N C -1.233 174.325 175.510 0.080 0.000 1.046 138 N CA 0.592 53.632 53.050 -0.017 0.000 0.715 138 N CB -1.523 36.970 38.487 0.010 0.000 0.895 138 N HN 0.485 nan 8.380 nan 0.000 0.545 139 F N -1.853 118.166 119.950 0.116 0.000 2.613 139 F HA 0.877 5.403 4.527 -0.001 0.000 0.342 139 F C -0.257 175.744 175.800 0.336 0.000 1.066 139 F CA -1.494 56.552 58.000 0.077 0.000 1.002 139 F CB 1.242 40.177 39.000 -0.109 0.000 1.319 139 F HN 0.019 nan 8.300 nan 0.000 0.495 140 Y N 1.123 121.716 120.300 0.488 0.000 2.393 140 Y HA 0.383 4.932 4.550 -0.001 0.000 0.320 140 Y C -2.980 173.267 175.900 0.579 0.000 1.241 140 Y CA -1.969 56.438 58.100 0.512 0.000 1.122 140 Y CB 1.938 40.577 38.460 0.299 0.000 1.322 140 Y HN 0.539 nan 8.280 nan 0.000 0.441 141 P HA 0.043 nan 4.420 nan 0.000 0.274 141 P C -0.002 177.315 177.300 0.028 0.000 1.264 141 P CA 0.047 62.828 63.100 -0.532 0.000 0.795 141 P CB 1.187 32.588 31.700 -0.498 0.000 1.064 142 K N -0.239 119.967 120.400 -0.323 0.000 2.057 142 K HA -0.120 4.200 4.320 -0.001 0.000 0.207 142 K C -0.055 176.672 176.600 0.211 0.000 1.049 142 K CA 1.205 57.344 56.287 -0.247 0.000 0.931 142 K CB -0.626 31.314 32.500 -0.934 0.000 0.714 142 K HN 0.398 nan 8.250 nan 0.000 0.440 143 D N 0.654 121.037 120.400 -0.029 0.000 2.493 143 D HA 0.139 4.779 4.640 -0.001 0.000 0.240 143 D C -0.383 175.961 176.300 0.074 0.000 1.142 143 D CA 0.776 54.775 54.000 -0.001 0.000 0.872 143 D CB 0.740 41.469 40.800 -0.119 0.000 1.173 143 D HN 0.205 nan 8.370 nan 0.000 0.467 144 I N 1.496 122.176 120.570 0.182 0.000 2.984 144 I HA 0.285 4.455 4.170 -0.001 0.000 0.303 144 I C -1.711 174.482 176.117 0.127 0.000 1.381 144 I CA -0.798 60.532 61.300 0.052 0.000 0.988 144 I CB 1.739 39.597 38.000 -0.236 0.000 1.307 144 I HN 0.244 nan 8.210 nan 0.000 0.460 145 N N 4.215 122.925 118.700 0.017 0.000 2.238 145 N HA 0.633 5.373 4.740 -0.001 0.000 0.302 145 N C -1.521 173.965 175.510 -0.039 0.000 1.072 145 N CA -0.423 52.648 53.050 0.034 0.000 0.792 145 N CB 2.811 41.310 38.487 0.019 0.000 1.425 145 N HN 0.190 nan 8.380 nan 0.000 0.478 146 V N 0.834 120.728 119.914 -0.033 0.000 2.769 146 V HA 0.518 4.637 4.120 -0.001 0.000 0.312 146 V C -0.170 175.866 176.094 -0.096 0.000 1.061 146 V CA -0.740 61.489 62.300 -0.118 0.000 0.931 146 V CB 2.501 34.237 31.823 -0.145 0.000 1.010 146 V HN 0.590 nan 8.190 nan 0.000 0.433 147 K N 2.342 122.625 120.400 -0.196 0.000 2.565 147 K HA 0.411 4.731 4.320 -0.001 0.000 0.249 147 K C -2.032 174.448 176.600 -0.200 0.000 0.958 147 K CA -0.509 55.713 56.287 -0.109 0.000 0.806 147 K CB 1.579 34.042 32.500 -0.062 0.000 1.194 147 K HN 0.642 nan 8.250 nan 0.000 0.434 148 W N 3.355 124.652 121.300 -0.005 0.000 2.438 148 W HA 0.435 5.095 4.660 -0.001 0.000 0.324 148 W C -0.067 176.434 176.519 -0.029 0.000 1.119 148 W CA -0.410 56.932 57.345 -0.005 0.000 1.221 148 W CB 1.370 30.839 29.460 0.016 0.000 1.253 148 W HN 0.258 nan 8.180 nan 0.000 0.555 149 K N 3.309 123.837 120.400 0.214 0.000 2.464 149 K HA 0.603 4.923 4.320 -0.001 0.000 0.253 149 K C -1.235 175.362 176.600 -0.005 0.000 0.933 149 K CA -0.881 55.441 56.287 0.059 0.000 0.801 149 K CB 2.395 34.885 32.500 -0.016 0.000 1.271 149 K HN 0.334 nan 8.250 nan 0.000 0.430 150 I N 2.301 122.792 120.570 -0.132 0.000 2.439 150 I HA 0.127 4.296 4.170 -0.001 0.000 0.285 150 I C -0.645 175.282 176.117 -0.318 0.000 1.021 150 I CA -0.530 60.560 61.300 -0.350 0.000 1.091 150 I CB 1.796 39.540 38.000 -0.427 0.000 1.242 150 I HN 0.682 nan 8.210 nan 0.000 0.439 151 D N 5.206 125.412 120.400 -0.323 0.000 2.792 151 D HA -0.212 4.428 4.640 -0.001 0.000 0.231 151 D C 1.141 177.362 176.300 -0.133 0.000 1.160 151 D CA 1.894 55.776 54.000 -0.196 0.000 0.697 151 D CB -0.768 39.948 40.800 -0.140 0.000 1.070 151 D HN 1.153 nan 8.370 nan 0.000 0.426 152 G N -2.012 106.712 108.800 -0.126 0.000 2.258 152 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.233 152 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.233 152 G C 0.408 175.266 174.900 -0.070 0.000 1.006 152 G CA 0.309 45.358 45.100 -0.084 0.000 0.620 152 G HN 0.559 nan 8.290 nan 0.000 0.511 153 S N 1.015 116.663 115.700 -0.086 0.000 2.499 153 S HA 0.499 4.968 4.470 -0.001 0.000 0.279 153 S C 0.095 174.668 174.600 -0.044 0.000 1.219 153 S CA -0.361 57.800 58.200 -0.064 0.000 1.062 153 S CB 1.923 65.078 63.200 -0.076 0.000 0.978 153 S HN 0.530 nan 8.310 nan 0.000 0.489 154 E N 1.855 122.046 120.200 -0.015 0.000 2.415 154 E HA 0.093 4.443 4.350 -0.001 0.000 0.263 154 E C -0.094 176.522 176.600 0.025 0.000 0.995 154 E CA -0.303 56.108 56.400 0.020 0.000 0.915 154 E CB 0.469 30.182 29.700 0.023 0.000 0.951 154 E HN 0.305 nan 8.360 nan 0.000 0.449 155 R N 3.450 123.990 120.500 0.068 0.000 2.393 155 R HA 0.158 4.498 4.340 -0.001 0.000 0.315 155 R C -0.153 176.200 176.300 0.088 0.000 0.952 155 R CA -0.068 56.062 56.100 0.051 0.000 0.842 155 R CB 1.100 31.419 30.300 0.030 0.000 1.163 155 R HN 0.694 nan 8.270 nan 0.000 0.450 156 Q N 1.773 121.606 119.800 0.056 0.000 2.402 156 Q HA 0.234 4.574 4.340 -0.001 0.000 0.231 156 Q C -0.422 175.602 176.000 0.039 0.000 0.888 156 Q CA 0.123 55.967 55.803 0.067 0.000 0.938 156 Q CB 0.573 29.345 28.738 0.056 0.000 1.086 156 Q HN 0.582 nan 8.270 nan 0.000 0.543 157 N N -0.234 118.475 118.700 0.015 0.000 2.530 157 N HA 0.324 5.064 4.740 -0.001 0.000 0.277 157 N C 0.388 175.880 175.510 -0.030 0.000 1.168 157 N CA 0.878 53.928 53.050 0.001 0.000 0.979 157 N CB 0.951 39.440 38.487 0.003 0.000 1.141 157 N HN 0.227 nan 8.380 nan 0.000 0.459 158 G N -0.952 107.829 108.800 -0.032 0.000 2.143 158 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.248 158 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.248 158 G C -0.533 174.304 174.900 -0.106 0.000 0.991 158 G CA 0.140 45.201 45.100 -0.065 0.000 0.689 158 G HN 0.455 nan 8.290 nan 0.000 0.522 159 V N 1.063 120.941 119.914 -0.061 0.000 2.398 159 V HA 0.737 4.856 4.120 -0.001 0.000 0.286 159 V C 0.408 176.521 176.094 0.032 0.000 1.026 159 V CA -0.588 61.686 62.300 -0.043 0.000 0.868 159 V CB 1.754 33.603 31.823 0.044 0.000 0.982 159 V HN 0.300 nan 8.190 nan 0.000 0.443 160 L N 5.519 126.767 121.223 0.042 0.000 2.409 160 L HA 0.622 4.962 4.340 -0.001 0.000 0.272 160 L C -0.643 176.288 176.870 0.101 0.000 0.980 160 L CA -0.511 54.373 54.840 0.074 0.000 0.826 160 L CB 2.227 44.315 42.059 0.048 0.000 1.268 160 L HN 0.595 nan 8.230 nan 0.000 0.407 161 N N 1.420 120.196 118.700 0.127 0.000 2.402 161 N HA 0.614 5.354 4.740 -0.001 0.000 0.294 161 N C -1.065 174.525 175.510 0.132 0.000 1.203 161 N CA -0.586 52.511 53.050 0.078 0.000 0.838 161 N CB 2.308 40.804 38.487 0.015 0.000 1.306 161 N HN 0.433 nan 8.380 nan 0.000 0.510 162 S N -0.002 115.724 115.700 0.044 0.000 2.562 162 S HA 0.424 4.894 4.470 -0.001 0.000 0.274 162 S C -1.899 172.779 174.600 0.130 0.000 1.160 162 S CA -0.778 57.537 58.200 0.192 0.000 0.933 162 S CB 0.666 63.958 63.200 0.152 0.000 1.100 162 S HN 0.448 nan 8.310 nan 0.000 0.468 163 W N 3.671 125.058 121.300 0.146 0.000 2.496 163 W HA 0.373 5.033 4.660 -0.001 0.000 0.327 163 W C 0.853 177.450 176.519 0.130 0.000 1.086 163 W CA -0.596 56.848 57.345 0.165 0.000 1.222 163 W CB 1.980 31.541 29.460 0.167 0.000 1.304 163 W HN 0.838 nan 8.180 nan 0.000 0.547 164 T N -0.952 113.785 114.554 0.305 0.000 2.788 164 T HA 0.192 4.541 4.350 -0.001 0.000 0.280 164 T C 0.173 175.015 174.700 0.236 0.000 0.984 164 T CA -0.602 61.610 62.100 0.187 0.000 0.972 164 T CB 1.547 70.459 68.868 0.074 0.000 1.039 164 T HN 0.248 nan 8.240 nan 0.000 0.530 165 D N 0.095 120.577 120.400 0.137 0.000 2.433 165 D HA 0.118 4.758 4.640 -0.001 0.000 0.255 165 D C 0.251 176.546 176.300 -0.008 0.000 1.226 165 D CA -0.325 53.754 54.000 0.133 0.000 1.015 165 D CB 0.579 41.427 40.800 0.080 0.000 1.091 165 D HN 0.695 nan 8.370 nan 0.000 0.527 166 Q N 1.094 120.823 119.800 -0.118 0.000 2.274 166 Q HA -0.051 4.288 4.340 -0.001 0.000 0.280 166 Q C -0.224 175.601 176.000 -0.291 0.000 1.047 166 Q CA -0.013 55.478 55.803 -0.520 0.000 0.907 166 Q CB 0.526 29.026 28.738 -0.396 0.000 1.171 166 Q HN 0.267 nan 8.270 nan 0.000 0.381 167 D N 2.268 122.472 120.400 -0.325 0.000 2.493 167 D HA -0.064 4.575 4.640 -0.001 0.000 0.240 167 D C 0.354 176.573 176.300 -0.135 0.000 1.142 167 D CA 0.398 54.286 54.000 -0.186 0.000 0.872 167 D CB 0.891 41.584 40.800 -0.177 0.000 1.173 167 D HN 0.748 nan 8.370 nan 0.000 0.467 168 S N 3.546 119.196 115.700 -0.084 0.000 2.607 168 S HA -0.020 4.449 4.470 -0.001 0.000 0.224 168 S C 1.232 175.804 174.600 -0.046 0.000 0.969 168 S CA 0.167 58.336 58.200 -0.051 0.000 0.927 168 S CB 0.419 63.604 63.200 -0.026 0.000 0.772 168 S HN 0.383 nan 8.310 nan 0.000 0.533 169 K N 1.922 122.286 120.400 -0.060 0.000 2.161 169 K HA 0.091 4.411 4.320 -0.001 0.000 0.205 169 K C 0.920 177.485 176.600 -0.058 0.000 1.035 169 K CA 1.450 57.708 56.287 -0.050 0.000 0.970 169 K CB -0.359 32.113 32.500 -0.047 0.000 0.866 169 K HN 0.608 nan 8.250 nan 0.000 0.461 170 D N -0.894 119.460 120.400 -0.077 0.000 2.469 170 D HA 0.095 4.734 4.640 -0.001 0.000 0.215 170 D C -0.286 175.943 176.300 -0.118 0.000 1.154 170 D CA -0.063 53.888 54.000 -0.082 0.000 0.832 170 D CB 0.442 41.202 40.800 -0.067 0.000 1.008 170 D HN -0.093 nan 8.370 nan 0.000 0.506 171 S N -0.759 114.857 115.700 -0.139 0.000 3.476 171 S HA -0.190 4.279 4.470 -0.001 0.000 0.309 171 S C 0.690 175.152 174.600 -0.230 0.000 1.222 171 S CA 1.149 59.236 58.200 -0.187 0.000 0.922 171 S CB -2.608 60.490 63.200 -0.171 0.000 1.023 171 S HN 0.845 nan 8.310 nan 0.000 0.591 172 T N -1.663 112.769 114.554 -0.204 0.000 2.880 172 T HA 0.760 5.109 4.350 -0.001 0.000 0.279 172 T C -0.206 174.271 174.700 -0.372 0.000 0.990 172 T CA -0.586 61.437 62.100 -0.129 0.000 0.938 172 T CB 0.880 69.709 68.868 -0.065 0.000 1.206 172 T HN 0.179 nan 8.240 nan 0.000 0.573 173 Y N -1.138 119.011 120.300 -0.251 0.000 2.598 173 Y HA 0.681 5.231 4.550 -0.001 0.000 0.340 173 Y C 0.356 175.745 175.900 -0.851 0.000 1.038 173 Y CA -0.785 57.069 58.100 -0.410 0.000 1.100 173 Y CB 2.742 40.999 38.460 -0.338 0.000 1.281 173 Y HN 0.798 nan 8.280 nan 0.000 0.488 174 S N 2.012 117.502 115.700 -0.350 0.000 2.588 174 S HA 0.667 5.137 4.470 -0.001 0.000 0.275 174 S C -1.538 173.098 174.600 0.061 0.000 1.130 174 S CA -0.876 57.207 58.200 -0.195 0.000 0.855 174 S CB 2.109 65.264 63.200 -0.075 0.000 1.116 174 S HN 0.603 nan 8.310 nan 0.000 0.472 175 M N 2.049 121.760 119.600 0.184 0.000 2.484 175 M HA 0.563 5.043 4.480 -0.001 0.000 0.289 175 M C -1.608 174.700 176.300 0.013 0.000 1.206 175 M CA -0.383 54.828 55.300 -0.149 0.000 0.892 175 M CB 2.162 34.395 32.600 -0.612 0.000 1.712 175 M HN 0.675 nan 8.290 nan 0.000 0.462 176 S N 1.907 117.606 115.700 -0.001 0.000 2.473 176 S HA 0.647 5.117 4.470 -0.001 0.000 0.307 176 S C -1.269 173.382 174.600 0.085 0.000 1.094 176 S CA -0.378 57.944 58.200 0.203 0.000 1.070 176 S CB 1.560 64.955 63.200 0.325 0.000 1.019 176 S HN 0.701 nan 8.310 nan 0.000 0.480 177 S N 3.255 119.041 115.700 0.143 0.000 2.605 177 S HA 0.671 5.141 4.470 -0.001 0.000 0.308 177 S C -1.035 173.760 174.600 0.326 0.000 1.113 177 S CA -0.385 57.953 58.200 0.230 0.000 1.049 177 S CB 1.090 64.460 63.200 0.284 0.000 1.001 177 S HN 0.733 nan 8.310 nan 0.000 0.480 178 T N 5.226 119.884 114.554 0.174 0.000 2.809 178 T HA 0.448 4.797 4.350 -0.001 0.000 0.284 178 T C -1.029 173.531 174.700 -0.234 0.000 0.992 178 T CA -0.418 61.682 62.100 -0.001 0.000 0.957 178 T CB 1.094 69.944 68.868 -0.029 0.000 0.942 178 T HN 0.549 nan 8.240 nan 0.000 0.439 179 L N 4.164 125.023 121.223 -0.607 0.000 2.265 179 L HA 0.586 4.925 4.340 -0.001 0.000 0.289 179 L C -0.265 176.343 176.870 -0.436 0.000 1.033 179 L CA 0.207 54.580 54.840 -0.777 0.000 0.814 179 L CB 0.833 41.979 42.059 -1.521 0.000 1.203 179 L HN 0.559 nan 8.230 nan 0.000 0.423 180 T N 6.448 120.841 114.554 -0.269 0.000 2.794 180 T HA 0.728 5.078 4.350 -0.001 0.000 0.280 180 T C -0.209 174.422 174.700 -0.116 0.000 0.987 180 T CA -0.275 61.718 62.100 -0.179 0.000 0.993 180 T CB 1.026 69.819 68.868 -0.124 0.000 0.939 180 T HN 0.492 nan 8.240 nan 0.000 0.449 181 L N 1.425 122.596 121.223 -0.087 0.000 2.251 181 L HA 0.714 5.054 4.340 -0.001 0.000 0.244 181 L C 0.558 177.429 176.870 0.002 0.000 1.095 181 L CA -1.350 53.487 54.840 -0.004 0.000 0.910 181 L CB 1.810 43.921 42.059 0.087 0.000 1.516 181 L HN 0.628 nan 8.230 nan 0.000 0.429 182 T N -3.681 110.903 114.554 0.050 0.000 2.927 182 T HA 0.254 4.604 4.350 -0.001 0.000 0.281 182 T C 0.627 175.384 174.700 0.095 0.000 0.998 182 T CA -0.718 61.408 62.100 0.044 0.000 1.019 182 T CB 1.857 70.751 68.868 0.044 0.000 1.061 182 T HN 0.662 nan 8.240 nan 0.000 0.518 183 K N 0.233 120.681 120.400 0.081 0.000 2.057 183 K HA -0.209 4.111 4.320 -0.001 0.000 0.207 183 K C 1.682 178.369 176.600 0.145 0.000 1.049 183 K CA 1.707 58.080 56.287 0.143 0.000 0.931 183 K CB -0.411 32.144 32.500 0.091 0.000 0.714 183 K HN 0.741 nan 8.250 nan 0.000 0.440 184 D N 1.159 121.609 120.400 0.084 0.000 2.127 184 D HA -0.214 4.426 4.640 -0.001 0.000 0.190 184 D C 1.605 177.935 176.300 0.050 0.000 1.000 184 D CA 1.672 55.703 54.000 0.052 0.000 0.839 184 D CB 0.011 40.832 40.800 0.036 0.000 0.955 184 D HN 0.377 nan 8.370 nan 0.000 0.446 185 E N -1.364 118.891 120.200 0.091 0.000 2.152 185 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 185 E C 2.090 178.810 176.600 0.200 0.000 0.983 185 E CA 0.318 56.786 56.400 0.114 0.000 0.818 185 E CB -0.240 29.569 29.700 0.182 0.000 0.758 185 E HN 0.417 nan 8.360 nan 0.000 0.467 186 Y N 2.336 122.719 120.300 0.137 0.000 2.224 186 Y HA -0.161 4.389 4.550 -0.000 0.000 0.289 186 Y C 1.499 177.508 175.900 0.182 0.000 1.146 186 Y CA 1.475 59.691 58.100 0.194 0.000 1.182 186 Y CB 0.086 38.573 38.460 0.045 0.000 0.983 186 Y HN -0.048 nan 8.280 nan 0.000 0.524 187 E N -0.190 119.977 120.200 -0.055 0.000 2.502 187 E HA -0.021 4.329 4.350 -0.001 0.000 0.194 187 E C 1.294 177.798 176.600 -0.159 0.000 1.062 187 E CA 0.140 56.455 56.400 -0.142 0.000 0.867 187 E CB 0.037 29.721 29.700 -0.026 0.000 0.888 187 E HN 0.502 nan 8.360 nan 0.000 0.510 188 R N 0.350 120.712 120.500 -0.230 0.000 2.468 188 R HA 0.160 4.500 4.340 -0.001 0.000 0.280 188 R C -0.086 175.847 176.300 -0.613 0.000 0.963 188 R CA 0.049 55.920 56.100 -0.382 0.000 1.083 188 R CB 0.505 30.556 30.300 -0.415 0.000 1.200 188 R HN 0.094 nan 8.270 nan 0.000 0.541 189 H N -1.260 117.768 119.070 -0.070 0.000 2.851 189 H HA 0.160 4.716 4.556 -0.001 0.000 0.372 189 H C -0.155 175.070 175.328 -0.171 0.000 1.158 189 H CA -0.765 55.197 56.048 -0.142 0.000 1.159 189 H CB 2.193 31.838 29.762 -0.195 0.000 1.757 189 H HN -0.130 nan 8.280 nan 0.000 0.546 190 N N 0.364 119.006 118.700 -0.098 0.000 2.511 190 N HA -0.061 4.678 4.740 -0.001 0.000 0.190 190 N C 0.130 175.539 175.510 -0.169 0.000 1.037 190 N CA 0.358 53.360 53.050 -0.079 0.000 0.895 190 N CB 0.636 39.094 38.487 -0.049 0.000 1.149 190 N HN 0.330 nan 8.380 nan 0.000 0.437 191 S N -0.524 114.983 115.700 -0.321 0.000 2.480 191 S HA 0.366 4.836 4.470 -0.001 0.000 0.286 191 S C -1.555 172.649 174.600 -0.660 0.000 1.180 191 S CA -0.462 57.525 58.200 -0.356 0.000 1.075 191 S CB -0.032 63.043 63.200 -0.208 0.000 0.996 191 S HN 0.231 nan 8.310 nan 0.000 0.487 192 Y N 2.353 122.410 120.300 -0.406 0.000 2.341 192 Y HA 0.463 5.013 4.550 -0.000 0.000 0.338 192 Y C 0.498 176.245 175.900 -0.255 0.000 0.965 192 Y CA -0.585 57.312 58.100 -0.338 0.000 1.108 192 Y CB 2.304 40.404 38.460 -0.601 0.000 1.180 192 Y HN 0.486 nan 8.280 nan 0.000 0.458 193 T N 2.812 117.405 114.554 0.065 0.000 2.916 193 T HA 0.489 4.838 4.350 -0.001 0.000 0.298 193 T C -1.037 173.554 174.700 -0.181 0.000 1.031 193 T CA -0.736 61.337 62.100 -0.044 0.000 0.993 193 T CB 0.632 69.451 68.868 -0.082 0.000 1.045 193 T HN 0.783 nan 8.240 nan 0.000 0.454 194 c N 1.992 120.334 118.600 -0.430 0.000 2.507 194 c HA 0.870 5.440 4.570 -0.001 0.000 0.319 194 c C -0.630 173.201 174.090 -0.432 0.000 1.208 194 c CA -0.753 55.090 56.329 -0.810 0.000 1.619 194 c CB 0.711 42.394 42.510 -1.377 0.000 2.230 194 c HN 0.941 nan 8.230 nan 0.000 0.492 195 E N 1.666 121.638 120.200 -0.379 0.000 2.218 195 E HA 0.590 4.940 4.350 -0.001 0.000 0.263 195 E C -0.649 175.833 176.600 -0.198 0.000 0.879 195 E CA -0.332 55.934 56.400 -0.224 0.000 0.762 195 E CB 2.086 31.693 29.700 -0.154 0.000 1.166 195 E HN 1.002 nan 8.360 nan 0.000 0.415 196 A N 2.670 125.393 122.820 -0.162 0.000 2.274 196 A HA 0.524 4.844 4.320 -0.001 0.000 0.309 196 A C -0.256 177.271 177.584 -0.094 0.000 1.226 196 A CA -0.356 51.595 52.037 -0.143 0.000 0.853 196 A CB 0.766 19.676 19.000 -0.150 0.000 1.146 196 A HN 0.474 nan 8.150 nan 0.000 0.518 197 T N 3.532 118.040 114.554 -0.076 0.000 2.864 197 T HA 0.399 4.748 4.350 -0.001 0.000 0.310 197 T C -0.648 174.046 174.700 -0.010 0.000 1.040 197 T CA -0.176 61.903 62.100 -0.036 0.000 0.977 197 T CB 0.008 68.854 68.868 -0.037 0.000 0.976 197 T HN 0.747 nan 8.240 nan 0.000 0.459 198 H N 2.211 121.218 119.070 -0.105 0.000 2.731 198 H HA 0.396 4.952 4.556 -0.001 0.000 0.368 198 H C 1.000 176.301 175.328 -0.045 0.000 1.168 198 H CA -0.747 55.239 56.048 -0.103 0.000 1.181 198 H CB 1.995 31.669 29.762 -0.147 0.000 1.743 198 H HN 0.528 nan 8.280 nan 0.000 0.547 199 K N 0.940 121.090 120.400 -0.418 0.000 2.113 199 K HA -0.141 4.179 4.320 -0.001 0.000 0.208 199 K C 1.220 177.865 176.600 0.075 0.000 1.047 199 K CA 2.132 58.307 56.287 -0.186 0.000 0.928 199 K CB -0.291 32.027 32.500 -0.303 0.000 0.716 199 K HN 0.680 nan 8.250 nan 0.000 0.446 200 T N -1.439 113.347 114.554 0.388 0.000 3.118 200 T HA -0.059 4.291 4.350 -0.001 0.000 0.269 200 T C 0.793 175.578 174.700 0.142 0.000 1.166 200 T CA 0.661 62.924 62.100 0.272 0.000 1.073 200 T CB -0.214 68.811 68.868 0.262 0.000 0.884 200 T HN 0.208 nan 8.240 nan 0.000 0.550 201 S N -1.630 114.137 115.700 0.111 0.000 2.552 201 S HA 0.427 4.897 4.470 -0.001 0.000 0.272 201 S C 0.616 175.234 174.600 0.031 0.000 1.150 201 S CA -0.315 57.919 58.200 0.057 0.000 0.849 201 S CB 1.333 64.560 63.200 0.046 0.000 1.113 201 S HN 0.100 nan 8.310 nan 0.000 0.458 202 T N 2.247 116.811 114.554 0.017 0.000 2.735 202 T HA 0.109 4.458 4.350 -0.001 0.000 0.256 202 T C 0.814 175.513 174.700 -0.002 0.000 1.042 202 T CA 1.271 63.374 62.100 0.005 0.000 1.147 202 T CB -0.557 68.312 68.868 0.003 0.000 0.865 202 T HN 0.880 nan 8.240 nan 0.000 0.421 203 S N 3.618 119.317 115.700 -0.002 0.000 2.523 203 S HA 0.385 4.855 4.470 -0.001 0.000 0.275 203 S C -2.528 172.064 174.600 -0.014 0.000 1.281 203 S CA -1.490 56.703 58.200 -0.010 0.000 1.050 203 S CB 0.585 63.779 63.200 -0.010 0.000 0.937 203 S HN 0.235 nan 8.310 nan 0.000 0.492 204 P HA 0.191 nan 4.420 nan 0.000 0.271 204 P C -0.502 176.771 177.300 -0.044 0.000 1.218 204 P CA -0.464 62.613 63.100 -0.038 0.000 0.780 204 P CB 0.420 32.088 31.700 -0.052 0.000 0.901 205 I N 2.829 123.367 120.570 -0.053 0.000 2.416 205 I HA 0.140 4.310 4.170 -0.001 0.000 0.288 205 I C 0.838 176.908 176.117 -0.078 0.000 1.051 205 I CA -0.439 60.829 61.300 -0.054 0.000 1.375 205 I CB 0.695 38.663 38.000 -0.053 0.000 1.407 205 I HN 0.179 nan 8.210 nan 0.000 0.516 206 V N 4.885 124.757 119.914 -0.069 0.000 2.680 206 V HA 0.726 4.846 4.120 -0.001 0.000 0.309 206 V C -0.544 175.506 176.094 -0.074 0.000 1.052 206 V CA -0.737 61.510 62.300 -0.089 0.000 0.908 206 V CB 2.637 34.414 31.823 -0.078 0.000 1.001 206 V HN 0.639 nan 8.190 nan 0.000 0.431 207 K N 2.640 122.985 120.400 -0.092 0.000 2.464 207 K HA 0.824 5.143 4.320 -0.001 0.000 0.253 207 K C -0.829 175.748 176.600 -0.039 0.000 0.933 207 K CA -0.193 56.062 56.287 -0.054 0.000 0.801 207 K CB 2.277 34.742 32.500 -0.059 0.000 1.271 207 K HN 1.277 nan 8.250 nan 0.000 0.430 208 S N 0.729 116.440 115.700 0.019 0.000 2.588 208 S HA 0.828 5.298 4.470 -0.001 0.000 0.269 208 S C -1.049 173.631 174.600 0.134 0.000 1.157 208 S CA -0.965 57.243 58.200 0.013 0.000 0.824 208 S CB 1.273 64.442 63.200 -0.052 0.000 1.126 208 S HN 0.506 nan 8.310 nan 0.000 0.464 209 F N -1.020 118.996 119.950 0.110 0.000 2.662 209 F HA 0.775 5.302 4.527 -0.000 0.000 0.312 209 F C -1.478 174.410 175.800 0.148 0.000 1.113 209 F CA -1.048 57.014 58.000 0.103 0.000 0.951 209 F CB 1.161 40.218 39.000 0.096 0.000 1.344 209 F HN 0.510 nan 8.300 nan 0.000 0.462 210 N N 1.672 120.583 118.700 0.353 0.000 2.407 210 N HA 0.297 5.037 4.740 -0.001 0.000 0.277 210 N C 0.454 176.176 175.510 0.354 0.000 0.995 210 N CA -0.708 52.483 53.050 0.237 0.000 0.903 210 N CB 2.362 40.917 38.487 0.115 0.000 1.218 210 N HN 0.835 nan 8.380 nan 0.000 0.487 211 R N 1.944 122.663 120.500 0.365 0.000 2.154 211 R HA -0.203 4.137 4.340 -0.001 0.000 0.248 211 R C 1.619 178.016 176.300 0.163 0.000 1.155 211 R CA 1.887 58.165 56.100 0.297 0.000 0.979 211 R CB 0.120 30.507 30.300 0.145 0.000 0.869 211 R HN 0.613 nan 8.270 nan 0.000 0.452 212 N N 0.330 119.099 118.700 0.115 0.000 2.207 212 N HA -0.156 4.584 4.740 -0.001 0.000 0.182 212 N C 0.674 176.229 175.510 0.075 0.000 1.020 212 N CA 0.716 53.809 53.050 0.072 0.000 0.858 212 N CB -0.435 38.078 38.487 0.043 0.000 0.991 212 N HN 0.307 nan 8.380 nan 0.000 0.427 213 E N 0.000 120.254 120.200 0.090 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 213 E CA 0.000 56.447 56.400 0.078 0.000 0.976 213 E CB 0.000 29.752 29.700 0.087 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440