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 1t60_1_H DATA FIRST_RESID 3 DATA SEQUENCE DHGFLVTRHS QTTDDPQcPP GTKILYHGYS LLYVQGNERA HGQDLGTAGS DATA SEQUENCE cLRKFSTMPF LFcNINNVcN FASRNDYSYW LSTPEPMPMS MAPITGENIR DATA SEQUENCE PFISRcAVcE APAMVMAVHS QTIQIPQcPT GWSSLWIGYS FVMHTSAGAE DATA SEQUENCE GSGQALASPG ScLEEFRSAP FIEcHGRGTc NYYANAYSFW LATIERSEMF DATA SEQUENCE KKPTPSTLKA GELRTHVSRc QVcMRRT 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.197 176.300 -0.172 0.000 2.045 3 D CA 0.000 53.967 54.000 -0.054 0.000 0.868 3 D CB 0.000 40.727 40.800 -0.122 0.000 0.688 4 H N 1.328 120.384 119.070 -0.023 0.000 2.535 4 H HA 0.384 4.940 4.556 -0.000 0.000 0.273 4 H C 1.155 176.231 175.328 -0.419 0.000 0.983 4 H CA 1.951 57.848 56.048 -0.252 0.000 1.238 4 H CB 0.697 30.248 29.762 -0.351 0.000 1.412 4 H HN 0.577 nan 8.280 nan 0.000 0.562 5 G N 0.436 109.049 108.800 -0.312 0.000 2.337 5 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.134 5 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.134 5 G C -0.558 174.166 174.900 -0.292 0.000 1.052 5 G CA -0.575 44.383 45.100 -0.237 0.000 0.737 5 G HN 0.094 nan 8.290 nan 0.000 0.485 6 F N -0.281 119.700 119.950 0.052 0.000 2.370 6 F HA 0.824 5.350 4.527 -0.001 0.000 0.324 6 F C 0.990 176.810 175.800 0.035 0.000 1.116 6 F CA -0.836 57.190 58.000 0.042 0.000 1.123 6 F CB 1.119 40.140 39.000 0.034 0.000 1.238 6 F HN 0.015 nan 8.300 nan 0.000 0.536 7 L N 1.963 123.320 121.223 0.223 0.000 2.388 7 L HA 0.741 5.080 4.340 -0.000 0.000 0.264 7 L C -1.167 175.779 176.870 0.126 0.000 0.998 7 L CA -1.129 53.791 54.840 0.133 0.000 0.817 7 L CB 2.294 44.407 42.059 0.090 0.000 1.338 7 L HN 0.412 nan 8.230 nan 0.000 0.414 8 V N 1.021 120.991 119.914 0.094 0.000 2.656 8 V HA 0.647 4.767 4.120 -0.000 0.000 0.307 8 V C -0.611 175.536 176.094 0.089 0.000 1.051 8 V CA 0.080 62.450 62.300 0.116 0.000 0.893 8 V CB 2.383 34.284 31.823 0.130 0.000 0.999 8 V HN 0.832 nan 8.190 nan 0.000 0.426 9 T N 7.161 121.792 114.554 0.129 0.000 2.829 9 T HA 0.613 4.963 4.350 -0.000 0.000 0.280 9 T C -0.599 174.136 174.700 0.058 0.000 0.999 9 T CA -0.444 61.673 62.100 0.028 0.000 0.983 9 T CB 1.358 70.241 68.868 0.025 0.000 0.968 9 T HN 0.791 nan 8.240 nan 0.000 0.446 10 R N 1.285 121.684 120.500 -0.168 0.000 2.750 10 R HA 0.443 4.782 4.340 -0.000 0.000 0.281 10 R C -1.245 174.779 176.300 -0.460 0.000 0.972 10 R CA -0.721 55.214 56.100 -0.275 0.000 0.912 10 R CB 1.061 31.212 30.300 -0.248 0.000 1.187 10 R HN 0.675 nan 8.270 nan 0.000 0.464 11 H N 1.363 120.364 119.070 -0.116 0.000 2.547 11 H HA 0.129 4.685 4.556 -0.001 0.000 0.342 11 H C 0.549 175.825 175.328 -0.086 0.000 1.048 11 H CA -0.244 55.783 56.048 -0.035 0.000 1.204 11 H CB 2.412 32.197 29.762 0.039 0.000 1.493 11 H HN 0.784 nan 8.280 nan 0.000 0.511 12 S N 2.101 117.831 115.700 0.050 0.000 2.414 12 S HA -0.120 4.349 4.470 -0.000 0.000 0.227 12 S C 0.755 175.371 174.600 0.027 0.000 1.022 12 S CA 0.512 58.713 58.200 0.001 0.000 0.958 12 S CB 0.113 63.309 63.200 -0.006 0.000 0.797 12 S HN 0.768 nan 8.310 nan 0.000 0.493 13 Q N 0.908 120.755 119.800 0.079 0.000 2.489 13 Q HA -0.156 4.184 4.340 -0.000 0.000 0.259 13 Q C 0.088 176.113 176.000 0.042 0.000 0.934 13 Q CA 1.007 56.853 55.803 0.071 0.000 1.131 13 Q CB -2.500 26.268 28.738 0.049 0.000 1.472 13 Q HN 0.939 nan 8.270 nan 0.000 0.560 14 T N -6.374 108.198 114.554 0.030 0.000 2.681 14 T HA 0.455 4.804 4.350 -0.000 0.000 0.296 14 T C 0.866 175.563 174.700 -0.006 0.000 1.157 14 T CA -0.142 61.957 62.100 -0.002 0.000 1.025 14 T CB 1.419 70.275 68.868 -0.021 0.000 1.441 14 T HN 0.105 nan 8.240 nan 0.000 0.504 15 T N -1.837 112.696 114.554 -0.035 0.000 3.148 15 T HA 0.190 4.540 4.350 -0.000 0.000 0.253 15 T C -0.038 174.625 174.700 -0.062 0.000 1.134 15 T CA 0.067 62.141 62.100 -0.044 0.000 1.051 15 T CB -0.425 68.407 68.868 -0.060 0.000 0.959 15 T HN 0.577 nan 8.240 nan 0.000 0.525 16 D N 2.544 122.908 120.400 -0.059 0.000 2.210 16 D HA 0.266 4.905 4.640 -0.000 0.000 0.249 16 D C -0.586 175.662 176.300 -0.086 0.000 1.078 16 D CA -0.401 53.553 54.000 -0.077 0.000 0.875 16 D CB 1.171 41.933 40.800 -0.063 0.000 1.175 16 D HN 0.194 nan 8.370 nan 0.000 0.440 17 D N 2.594 122.909 120.400 -0.141 0.000 2.450 17 D HA 0.111 4.751 4.640 -0.000 0.000 0.247 17 D C -1.798 174.461 176.300 -0.068 0.000 1.162 17 D CA -0.723 53.179 54.000 -0.163 0.000 0.879 17 D CB 0.450 40.956 40.800 -0.491 0.000 1.163 17 D HN 0.111 nan 8.370 nan 0.000 0.472 18 P HA 0.077 nan 4.420 nan 0.000 0.277 18 P C -0.480 176.851 177.300 0.051 0.000 1.240 18 P CA -0.634 62.463 63.100 -0.005 0.000 0.798 18 P CB 0.961 32.631 31.700 -0.050 0.000 0.979 19 Q N 0.572 120.386 119.800 0.023 0.000 2.259 19 Q HA 0.212 4.552 4.340 -0.000 0.000 0.249 19 Q C -0.063 175.960 176.000 0.038 0.000 0.914 19 Q CA -0.197 55.636 55.803 0.050 0.000 0.904 19 Q CB 0.867 29.625 28.738 0.033 0.000 1.213 19 Q HN 0.487 nan 8.270 nan 0.000 0.428 20 c N 4.772 123.398 118.600 0.043 0.000 2.662 20 c HA 0.215 4.785 4.570 -0.000 0.000 0.420 20 c C -1.385 172.744 174.090 0.065 0.000 1.314 20 c CA -0.721 55.627 56.329 0.033 0.000 1.963 20 c CB -0.324 42.192 42.510 0.010 0.000 2.686 20 c HN 0.641 nan 8.230 nan 0.000 0.609 21 P HA 0.217 nan 4.420 nan 0.000 0.273 21 P C -2.676 174.674 177.300 0.083 0.000 1.250 21 P CA -1.104 62.073 63.100 0.127 0.000 0.793 21 P CB -0.488 31.340 31.700 0.213 0.000 1.011 22 P HA 0.055 nan 4.420 nan 0.000 0.266 22 P C 1.021 178.345 177.300 0.039 0.000 1.195 22 P CA 1.352 64.481 63.100 0.049 0.000 0.768 22 P CB -0.218 31.509 31.700 0.046 0.000 0.838 23 G N 1.163 109.979 108.800 0.028 0.000 2.179 23 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.260 23 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.260 23 G C 0.258 175.172 174.900 0.024 0.000 0.977 23 G CA 0.446 45.557 45.100 0.019 0.000 0.641 23 G HN 0.867 nan 8.290 nan 0.000 0.533 24 T N -1.949 112.625 114.554 0.033 0.000 2.912 24 T HA 0.767 5.117 4.350 -0.000 0.000 0.288 24 T C -0.635 174.080 174.700 0.025 0.000 1.030 24 T CA -0.720 61.401 62.100 0.035 0.000 1.020 24 T CB 2.538 71.433 68.868 0.046 0.000 1.056 24 T HN 0.246 nan 8.240 nan 0.000 0.480 25 K N 1.617 122.028 120.400 0.019 0.000 2.221 25 K HA 0.625 4.945 4.320 -0.000 0.000 0.258 25 K C -0.469 176.122 176.600 -0.016 0.000 0.944 25 K CA -0.889 55.403 56.287 0.008 0.000 0.823 25 K CB 1.485 33.994 32.500 0.014 0.000 1.113 25 K HN 0.662 nan 8.250 nan 0.000 0.431 26 I N 3.295 123.845 120.570 -0.034 0.000 2.752 26 I HA -0.061 4.109 4.170 -0.000 0.000 0.287 26 I C 0.105 176.176 176.117 -0.077 0.000 1.188 26 I CA 0.503 61.744 61.300 -0.099 0.000 1.427 26 I CB 0.226 38.159 38.000 -0.111 0.000 1.365 26 I HN 0.715 nan 8.210 nan 0.000 0.585 27 L N 6.707 127.853 121.223 -0.128 0.000 2.519 27 L HA 0.253 4.593 4.340 -0.000 0.000 0.194 27 L C -0.719 176.193 176.870 0.070 0.000 1.072 27 L CA -0.182 54.649 54.840 -0.015 0.000 0.845 27 L CB -0.014 42.048 42.059 0.004 0.000 1.138 27 L HN 0.752 nan 8.230 nan 0.000 0.487 28 Y N -2.775 117.444 120.300 -0.136 0.000 2.687 28 Y HA 0.502 5.051 4.550 -0.001 0.000 0.338 28 Y C -1.190 174.574 175.900 -0.227 0.000 1.189 28 Y CA -1.627 56.400 58.100 -0.121 0.000 1.097 28 Y CB 0.438 38.892 38.460 -0.010 0.000 1.342 28 Y HN -0.054 nan 8.280 nan 0.000 0.461 29 H N 0.424 119.608 119.070 0.190 0.000 2.595 29 H HA 0.912 5.468 4.556 -0.000 0.000 0.346 29 H C 0.260 175.711 175.328 0.206 0.000 1.181 29 H CA -0.024 56.067 56.048 0.072 0.000 1.242 29 H CB 2.063 31.824 29.762 -0.002 0.000 1.652 29 H HN 1.105 nan 8.280 nan 0.000 0.548 30 G N -0.419 108.510 108.800 0.215 0.000 2.500 30 G HA2 0.253 4.212 3.960 -0.000 0.000 0.299 30 G HA3 0.253 4.212 3.960 -0.000 0.000 0.299 30 G C -1.974 172.927 174.900 0.002 0.000 1.242 30 G CA -0.743 44.459 45.100 0.170 0.000 0.859 30 G HN 0.405 nan 8.290 nan 0.000 0.481 31 Y N 0.448 120.969 120.300 0.368 0.000 2.420 31 Y HA 0.568 5.118 4.550 -0.001 0.000 0.334 31 Y C 0.671 176.931 175.900 0.600 0.000 1.094 31 Y CA -0.594 57.751 58.100 0.408 0.000 1.126 31 Y CB 2.310 40.970 38.460 0.333 0.000 1.217 31 Y HN 0.278 nan 8.280 nan 0.000 0.462 32 S N 3.664 119.805 115.700 0.734 0.000 2.423 32 S HA 0.170 4.639 4.470 -0.000 0.000 0.302 32 S C -0.539 174.430 174.600 0.614 0.000 1.143 32 S CA -0.418 58.172 58.200 0.650 0.000 1.080 32 S CB -0.436 63.063 63.200 0.497 0.000 1.081 32 S HN 0.432 nan 8.310 nan 0.000 0.522 33 L N 5.006 126.440 121.223 0.351 0.000 2.281 33 L HA 0.378 4.718 4.340 -0.000 0.000 0.285 33 L C 0.593 177.411 176.870 -0.087 0.000 1.074 33 L CA -0.056 54.674 54.840 -0.183 0.000 0.817 33 L CB 0.824 42.663 42.059 -0.366 0.000 1.168 33 L HN 0.550 nan 8.230 nan 0.000 0.434 34 L N 6.193 127.345 121.223 -0.118 0.000 2.130 34 L HA 0.304 4.643 4.340 -0.000 0.000 0.200 34 L C -0.437 176.471 176.870 0.063 0.000 1.075 34 L CA 1.005 55.824 54.840 -0.036 0.000 0.768 34 L CB -0.131 41.883 42.059 -0.076 0.000 0.933 34 L HN 0.781 nan 8.230 nan 0.000 0.451 35 Y N -2.812 117.371 120.300 -0.195 0.000 2.741 35 Y HA 0.539 5.089 4.550 -0.001 0.000 0.339 35 Y C -1.127 174.765 175.900 -0.013 0.000 1.226 35 Y CA -1.575 56.436 58.100 -0.148 0.000 1.072 35 Y CB 0.112 38.491 38.460 -0.135 0.000 1.331 35 Y HN -0.083 nan 8.280 nan 0.000 0.453 36 V N -0.436 119.491 119.914 0.022 0.000 3.113 36 V HA 0.799 4.919 4.120 -0.000 0.000 0.316 36 V C -1.167 175.008 176.094 0.136 0.000 1.125 36 V CA -0.941 61.361 62.300 0.003 0.000 1.026 36 V CB 1.885 33.573 31.823 -0.226 0.000 1.080 36 V HN 1.062 nan 8.190 nan 0.000 0.444 37 Q N 0.429 120.374 119.800 0.242 0.000 2.350 37 Q HA 0.648 4.988 4.340 -0.000 0.000 0.255 37 Q C -0.642 175.573 176.000 0.357 0.000 0.951 37 Q CA -0.219 55.756 55.803 0.288 0.000 0.751 37 Q CB 1.550 30.481 28.738 0.322 0.000 1.296 37 Q HN 1.346 nan 8.270 nan 0.000 0.453 38 G N 2.734 111.648 108.800 0.190 0.000 2.470 38 G HA2 0.339 4.298 3.960 -0.000 0.000 0.320 38 G HA3 0.339 4.298 3.960 -0.000 0.000 0.320 38 G C -0.138 174.815 174.900 0.089 0.000 1.245 38 G CA -0.542 44.691 45.100 0.221 0.000 0.935 38 G HN 0.808 nan 8.290 nan 0.000 0.476 39 N N 1.589 120.308 118.700 0.033 0.000 2.727 39 N HA -0.238 4.501 4.740 -0.000 0.000 0.249 39 N C 0.858 176.376 175.510 0.014 0.000 1.048 39 N CA 1.471 54.488 53.050 -0.055 0.000 0.714 39 N CB -1.038 37.359 38.487 -0.149 0.000 0.959 39 N HN 0.933 nan 8.380 nan 0.000 0.544 40 E N -3.312 116.941 120.200 0.089 0.000 3.673 40 E HA -0.331 4.018 4.350 -0.000 0.000 0.309 40 E C 0.030 176.667 176.600 0.063 0.000 0.819 40 E CA 1.047 57.502 56.400 0.092 0.000 1.111 40 E CB -1.012 28.723 29.700 0.057 0.000 1.561 40 E HN 0.693 nan 8.360 nan 0.000 0.450 41 R N 0.830 121.366 120.500 0.060 0.000 2.387 41 R HA 0.611 4.950 4.340 -0.000 0.000 0.314 41 R C -0.471 175.877 176.300 0.081 0.000 0.958 41 R CA 0.217 56.342 56.100 0.040 0.000 0.846 41 R CB 1.203 31.506 30.300 0.006 0.000 1.147 41 R HN 0.087 nan 8.270 nan 0.000 0.447 42 A N 2.862 125.731 122.820 0.082 0.000 2.340 42 A HA 0.283 4.603 4.320 -0.000 0.000 0.268 42 A C -1.046 176.626 177.584 0.147 0.000 1.100 42 A CA -0.216 51.917 52.037 0.160 0.000 0.803 42 A CB 0.578 19.628 19.000 0.083 0.000 1.043 42 A HN 0.852 nan 8.150 nan 0.000 0.488 43 H N 0.285 119.398 119.070 0.071 0.000 3.181 43 H HA 0.538 5.094 4.556 -0.000 0.000 0.331 43 H C -0.011 175.337 175.328 0.034 0.000 0.988 43 H CA 0.226 56.268 56.048 -0.010 0.000 1.449 43 H CB 0.768 30.493 29.762 -0.063 0.000 1.749 43 H HN 0.885 nan 8.280 nan 0.000 0.501 44 G N 2.390 110.959 108.800 -0.385 0.000 2.511 44 G HA2 0.472 4.432 3.960 -0.000 0.000 0.316 44 G HA3 0.472 4.432 3.960 -0.000 0.000 0.316 44 G C -1.094 173.548 174.900 -0.430 0.000 1.210 44 G CA -0.707 44.209 45.100 -0.306 0.000 0.969 44 G HN 0.529 nan 8.290 nan 0.000 0.492 45 Q N 0.806 120.483 119.800 -0.204 0.000 2.309 45 Q HA 0.167 4.507 4.340 -0.000 0.000 0.270 45 Q C -0.978 175.006 176.000 -0.028 0.000 1.023 45 Q CA -0.630 55.104 55.803 -0.115 0.000 0.758 45 Q CB 2.153 30.860 28.738 -0.052 0.000 1.247 45 Q HN 0.754 nan 8.270 nan 0.000 0.455 46 D N 3.118 123.512 120.400 -0.010 0.000 2.531 46 D HA -0.060 4.579 4.640 -0.000 0.000 0.239 46 D C 0.941 177.308 176.300 0.112 0.000 1.144 46 D CA 0.215 54.235 54.000 0.033 0.000 0.869 46 D CB 0.942 41.764 40.800 0.036 0.000 1.160 46 D HN 0.573 nan 8.370 nan 0.000 0.484 47 L N 3.464 124.772 121.223 0.141 0.000 2.447 47 L HA -0.096 4.244 4.340 -0.000 0.000 0.225 47 L C 2.269 179.361 176.870 0.371 0.000 1.148 47 L CA 1.010 56.004 54.840 0.256 0.000 0.808 47 L CB -0.173 41.990 42.059 0.174 0.000 0.928 47 L HN 0.511 nan 8.230 nan 0.000 0.448 48 G N -1.003 107.951 108.800 0.257 0.000 3.042 48 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.212 48 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.212 48 G C 0.674 175.688 174.900 0.190 0.000 1.166 48 G CA 0.530 45.777 45.100 0.245 0.000 0.767 48 G HN 0.369 nan 8.290 nan 0.000 0.546 49 T N -3.720 110.938 114.554 0.173 0.000 2.950 49 T HA 0.631 4.981 4.350 -0.000 0.000 0.288 49 T C 1.439 176.226 174.700 0.145 0.000 1.035 49 T CA 0.144 62.327 62.100 0.138 0.000 1.028 49 T CB 1.966 70.901 68.868 0.112 0.000 1.109 49 T HN 0.097 nan 8.240 nan 0.000 0.514 50 A N 0.827 123.723 122.820 0.127 0.000 2.125 50 A HA 0.198 4.518 4.320 -0.000 0.000 0.219 50 A C 2.293 180.000 177.584 0.206 0.000 1.156 50 A CA 1.505 53.632 52.037 0.150 0.000 0.671 50 A CB -1.483 17.618 19.000 0.168 0.000 0.794 50 A HN 1.142 nan 8.150 nan 0.000 0.459 51 G N -0.030 108.868 108.800 0.164 0.000 2.470 51 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.220 51 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.220 51 G C 1.610 176.602 174.900 0.154 0.000 1.121 51 G CA 1.317 46.504 45.100 0.145 0.000 0.766 51 G HN 0.864 nan 8.290 nan 0.000 0.553 52 S N -1.929 113.887 115.700 0.192 0.000 2.593 52 S HA 0.177 4.647 4.470 -0.000 0.000 0.217 52 S C 0.571 175.388 174.600 0.362 0.000 0.966 52 S CA -0.269 58.075 58.200 0.239 0.000 0.914 52 S CB -0.253 63.123 63.200 0.293 0.000 0.776 52 S HN 0.164 nan 8.310 nan 0.000 0.523 53 c N 2.396 121.195 118.600 0.331 0.000 2.321 53 c HA 0.637 5.207 4.570 -0.000 0.000 0.323 53 c C -0.469 173.909 174.090 0.479 0.000 1.191 53 c CA -1.063 55.499 56.329 0.388 0.000 1.455 53 c CB -0.820 41.819 42.510 0.216 0.000 2.083 53 c HN 0.622 nan 8.230 nan 0.000 0.442 54 L N 6.517 128.044 121.223 0.507 0.000 2.309 54 L HA 0.499 4.838 4.340 -0.000 0.000 0.282 54 L C 1.355 178.508 176.870 0.472 0.000 1.036 54 L CA -0.454 54.658 54.840 0.454 0.000 0.806 54 L CB 1.323 43.679 42.059 0.494 0.000 1.220 54 L HN 0.708 nan 8.230 nan 0.000 0.429 55 R N 1.210 121.875 120.500 0.274 0.000 2.152 55 R HA -0.031 4.308 4.340 -0.000 0.000 0.232 55 R C -0.117 176.394 176.300 0.352 0.000 1.117 55 R CA 1.087 57.325 56.100 0.229 0.000 0.981 55 R CB -0.024 30.288 30.300 0.019 0.000 0.870 55 R HN 0.501 nan 8.270 nan 0.000 0.451 56 K N 0.161 120.778 120.400 0.361 0.000 2.371 56 K HA 0.227 4.546 4.320 -0.000 0.000 0.251 56 K C -1.356 175.389 176.600 0.241 0.000 0.934 56 K CA -0.797 55.684 56.287 0.324 0.000 0.798 56 K CB 2.150 34.754 32.500 0.174 0.000 1.204 56 K HN -0.178 nan 8.250 nan 0.000 0.427 57 F N 1.062 120.849 119.950 -0.272 0.000 2.399 57 F HA 0.542 5.069 4.527 -0.000 0.000 0.328 57 F C -0.216 175.397 175.800 -0.312 0.000 1.084 57 F CA 0.086 57.693 58.000 -0.656 0.000 1.053 57 F CB 1.619 39.691 39.000 -1.548 0.000 1.209 57 F HN 0.449 nan 8.300 nan 0.000 0.502 58 S N 1.801 116.592 115.700 -1.515 0.000 2.556 58 S HA 0.194 4.664 4.470 -0.000 0.000 0.280 58 S C 0.295 174.335 174.600 -0.934 0.000 1.141 58 S CA -0.087 57.579 58.200 -0.890 0.000 0.883 58 S CB 0.840 63.897 63.200 -0.239 0.000 1.103 58 S HN 0.962 nan 8.310 nan 0.000 0.453 59 T N 1.050 115.271 114.554 -0.554 0.000 3.007 59 T HA 0.095 4.445 4.350 -0.000 0.000 0.270 59 T C 0.638 175.244 174.700 -0.157 0.000 1.107 59 T CA 0.976 62.925 62.100 -0.252 0.000 1.118 59 T CB -0.248 68.540 68.868 -0.132 0.000 0.889 59 T HN 0.442 nan 8.240 nan 0.000 0.506 60 M N 2.523 122.008 119.600 -0.192 0.000 1.962 60 M HA 0.382 4.862 4.480 -0.000 0.000 0.227 60 M C -2.683 173.566 176.300 -0.085 0.000 0.890 60 M CA -2.904 52.237 55.300 -0.265 0.000 0.843 60 M CB 1.922 34.251 32.600 -0.453 0.000 1.894 60 M HN -0.223 nan 8.290 nan 0.000 0.359 61 P HA 0.163 nan 4.420 nan 0.000 0.253 61 P C -0.760 176.730 177.300 0.317 0.000 1.281 61 P CA 0.399 63.621 63.100 0.204 0.000 0.792 61 P CB -0.541 31.325 31.700 0.278 0.000 1.193 62 F N -0.412 119.655 119.950 0.195 0.000 2.685 62 F HA 0.715 5.242 4.527 -0.001 0.000 0.315 62 F C -1.513 174.450 175.800 0.271 0.000 1.126 62 F CA -1.914 56.197 58.000 0.186 0.000 0.950 62 F CB 0.423 39.511 39.000 0.147 0.000 1.360 62 F HN -0.269 nan 8.300 nan 0.000 0.469 63 L N 0.255 121.709 121.223 0.385 0.000 2.322 63 L HA 0.937 5.276 4.340 -0.000 0.000 0.252 63 L C -1.185 175.900 176.870 0.358 0.000 1.055 63 L CA -1.562 53.436 54.840 0.263 0.000 0.849 63 L CB 1.456 43.604 42.059 0.150 0.000 1.446 63 L HN 0.875 nan 8.230 nan 0.000 0.416 64 F N -1.954 118.110 119.950 0.190 0.000 2.603 64 F HA 0.937 5.463 4.527 -0.001 0.000 0.317 64 F C -0.809 175.050 175.800 0.097 0.000 1.066 64 F CA -1.255 56.835 58.000 0.151 0.000 0.941 64 F CB 1.440 40.531 39.000 0.152 0.000 1.291 64 F HN 0.665 nan 8.300 nan 0.000 0.472 65 c N 2.191 120.946 118.600 0.259 0.000 2.712 65 c HA 0.686 5.255 4.570 -0.000 0.000 0.308 65 c C -0.430 173.780 174.090 0.201 0.000 1.201 65 c CA -0.702 55.710 56.329 0.140 0.000 1.554 65 c CB 1.385 43.939 42.510 0.073 0.000 2.117 65 c HN 0.991 nan 8.230 nan 0.000 0.480 66 N N 0.203 118.993 118.700 0.150 0.000 2.563 66 N HA 0.501 5.240 4.740 -0.000 0.000 0.288 66 N C 0.427 175.983 175.510 0.076 0.000 1.246 66 N CA -0.970 52.158 53.050 0.130 0.000 0.946 66 N CB 0.121 38.691 38.487 0.138 0.000 1.213 66 N HN 0.511 nan 8.380 nan 0.000 0.578 67 I N -3.022 117.584 120.570 0.060 0.000 2.756 67 I HA 0.037 4.207 4.170 -0.000 0.000 0.262 67 I C 0.483 176.620 176.117 0.033 0.000 1.225 67 I CA 0.885 62.209 61.300 0.040 0.000 1.472 67 I CB -1.060 36.959 38.000 0.032 0.000 1.094 67 I HN 0.367 nan 8.210 nan 0.000 0.454 68 N N 1.581 120.303 118.700 0.037 0.000 2.314 68 N HA -0.011 4.728 4.740 -0.000 0.000 0.200 68 N C 0.048 175.572 175.510 0.023 0.000 1.135 68 N CA 0.130 53.197 53.050 0.027 0.000 0.835 68 N CB -0.536 37.968 38.487 0.028 0.000 0.989 68 N HN 0.383 nan 8.380 nan 0.000 0.478 69 N N 0.208 118.924 118.700 0.027 0.000 2.740 69 N HA -0.161 4.578 4.740 -0.000 0.000 0.248 69 N C -1.295 174.222 175.510 0.012 0.000 1.062 69 N CA 0.403 53.465 53.050 0.020 0.000 0.704 69 N CB -0.954 37.541 38.487 0.013 0.000 0.968 69 N HN -0.058 nan 8.380 nan 0.000 0.547 70 V N 0.985 120.908 119.914 0.016 0.000 2.487 70 V HA 0.421 4.541 4.120 -0.000 0.000 0.298 70 V C 0.588 176.668 176.094 -0.024 0.000 1.028 70 V CA -0.687 61.611 62.300 -0.003 0.000 0.860 70 V CB 2.039 33.866 31.823 0.006 0.000 0.991 70 V HN 0.261 nan 8.190 nan 0.000 0.427 71 c N 4.232 122.792 118.600 -0.067 0.000 2.397 71 c HA 0.594 5.164 4.570 -0.000 0.000 0.343 71 c C 0.129 174.072 174.090 -0.246 0.000 1.188 71 c CA -0.906 55.333 56.329 -0.151 0.000 1.992 71 c CB 1.013 43.460 42.510 -0.104 0.000 2.358 71 c HN 0.849 nan 8.230 nan 0.000 0.518 72 N N 0.751 119.127 118.700 -0.539 0.000 2.258 72 N HA 0.532 5.271 4.740 -0.000 0.000 0.299 72 N C -1.667 173.591 175.510 -0.420 0.000 1.047 72 N CA -0.302 52.442 53.050 -0.511 0.000 0.814 72 N CB 2.140 40.234 38.487 -0.654 0.000 1.413 72 N HN 0.673 nan 8.380 nan 0.000 0.478 73 F N 1.771 121.534 119.950 -0.312 0.000 2.477 73 F HA 0.488 5.015 4.527 -0.001 0.000 0.335 73 F C 0.707 176.408 175.800 -0.165 0.000 1.130 73 F CA -0.523 57.341 58.000 -0.227 0.000 0.948 73 F CB 0.953 39.853 39.000 -0.167 0.000 1.154 73 F HN 0.708 nan 8.300 nan 0.000 0.439 74 A N 3.324 125.649 122.820 -0.825 0.000 2.790 74 A HA -0.278 4.042 4.320 -0.000 0.000 0.277 74 A C 1.359 178.729 177.584 -0.356 0.000 1.435 74 A CA 1.523 53.127 52.037 -0.723 0.000 0.877 74 A CB -2.313 16.040 19.000 -1.078 0.000 1.007 74 A HN 0.779 nan 8.150 nan 0.000 0.613 75 S N -1.763 113.812 115.700 -0.208 0.000 2.470 75 S HA 0.127 4.596 4.470 -0.000 0.000 0.222 75 S C 1.370 175.951 174.600 -0.031 0.000 1.024 75 S CA 0.864 59.005 58.200 -0.098 0.000 0.931 75 S CB 0.176 63.341 63.200 -0.059 0.000 0.791 75 S HN 0.773 nan 8.310 nan 0.000 0.513 76 R N 1.174 121.694 120.500 0.032 0.000 2.417 76 R HA 0.342 4.681 4.340 -0.000 0.000 0.189 76 R C -0.891 175.378 176.300 -0.051 0.000 1.249 76 R CA -0.248 55.879 56.100 0.045 0.000 1.171 76 R CB 0.194 30.589 30.300 0.158 0.000 2.071 76 R HN 0.081 nan 8.270 nan 0.000 0.537 77 N N 0.500 119.166 118.700 -0.058 0.000 2.813 77 N HA 0.227 4.967 4.740 -0.000 0.000 0.282 77 N C -1.861 173.542 175.510 -0.178 0.000 1.748 77 N CA -0.225 52.727 53.050 -0.163 0.000 0.860 77 N CB 0.983 39.383 38.487 -0.145 0.000 1.204 77 N HN 0.267 nan 8.380 nan 0.000 0.490 78 D N 0.174 120.490 120.400 -0.141 0.000 2.385 78 D HA 0.388 5.028 4.640 -0.000 0.000 0.254 78 D C -0.396 175.858 176.300 -0.077 0.000 1.053 78 D CA -0.027 54.003 54.000 0.050 0.000 0.992 78 D CB 1.118 42.036 40.800 0.197 0.000 1.145 78 D HN 0.087 nan 8.370 nan 0.000 0.523 79 Y N -0.796 119.601 120.300 0.161 0.000 2.634 79 Y HA 0.517 5.067 4.550 -0.001 0.000 0.340 79 Y C 0.177 176.082 175.900 0.008 0.000 1.058 79 Y CA -1.066 57.030 58.100 -0.008 0.000 1.081 79 Y CB 1.686 40.072 38.460 -0.123 0.000 1.295 79 Y HN 0.232 nan 8.280 nan 0.000 0.487 80 S N -0.184 115.461 115.700 -0.092 0.000 2.548 80 S HA 0.770 5.239 4.470 -0.000 0.000 0.276 80 S C -1.971 172.357 174.600 -0.453 0.000 1.129 80 S CA -0.864 57.259 58.200 -0.130 0.000 0.931 80 S CB 1.031 64.278 63.200 0.078 0.000 1.068 80 S HN 0.507 nan 8.310 nan 0.000 0.480 81 Y N 0.496 120.529 120.300 -0.445 0.000 2.425 81 Y HA 0.708 5.257 4.550 -0.001 0.000 0.344 81 Y C -1.021 174.674 175.900 -0.341 0.000 0.969 81 Y CA -0.628 57.314 58.100 -0.264 0.000 1.052 81 Y CB 1.577 39.743 38.460 -0.491 0.000 1.215 81 Y HN 0.790 nan 8.280 nan 0.000 0.451 82 W N 3.034 124.496 121.300 0.270 0.000 2.936 82 W HA 0.652 5.312 4.660 -0.000 0.000 0.338 82 W C -1.206 175.465 176.519 0.253 0.000 1.121 82 W CA -0.993 56.504 57.345 0.253 0.000 1.209 82 W CB 0.986 30.621 29.460 0.291 0.000 1.420 82 W HN 0.230 nan 8.180 nan 0.000 0.516 83 L N 3.058 124.527 121.223 0.410 0.000 2.485 83 L HA 0.219 4.559 4.340 -0.000 0.000 0.275 83 L C 0.940 177.991 176.870 0.302 0.000 1.207 83 L CA 0.341 55.356 54.840 0.291 0.000 0.855 83 L CB 0.322 42.468 42.059 0.145 0.000 1.114 83 L HN 0.629 nan 8.230 nan 0.000 0.485 84 S N 0.486 116.338 115.700 0.253 0.000 2.766 84 S HA 0.710 5.180 4.470 -0.000 0.000 0.307 84 S C -0.158 174.544 174.600 0.169 0.000 1.121 84 S CA -0.524 57.816 58.200 0.232 0.000 0.980 84 S CB 1.925 65.300 63.200 0.291 0.000 1.159 84 S HN 0.674 nan 8.310 nan 0.000 0.546 85 T N -2.574 112.063 114.554 0.139 0.000 2.893 85 T HA 0.587 4.936 4.350 -0.000 0.000 0.279 85 T C -2.366 172.347 174.700 0.021 0.000 0.991 85 T CA -1.805 60.323 62.100 0.046 0.000 0.950 85 T CB 0.286 69.138 68.868 -0.026 0.000 1.223 85 T HN 0.367 nan 8.240 nan 0.000 0.585 86 P HA 0.181 nan 4.420 nan 0.000 0.245 86 P C 0.036 177.273 177.300 -0.105 0.000 1.212 86 P CA 0.116 63.181 63.100 -0.059 0.000 0.774 86 P CB -0.078 31.586 31.700 -0.059 0.000 0.999 87 E N 1.850 121.940 120.200 -0.184 0.000 2.694 87 E HA -0.037 4.312 4.350 -0.000 0.000 0.250 87 E C -2.002 174.454 176.600 -0.241 0.000 0.963 87 E CA -1.369 54.814 56.400 -0.361 0.000 0.949 87 E CB -0.589 28.615 29.700 -0.827 0.000 0.911 87 E HN 0.146 nan 8.360 nan 0.000 0.500 88 P HA -0.020 nan 4.420 nan 0.000 0.268 88 P C -0.486 176.894 177.300 0.133 0.000 1.205 88 P CA 0.146 63.224 63.100 -0.036 0.000 0.771 88 P CB 0.501 32.172 31.700 -0.047 0.000 0.858 89 M N 4.668 124.348 119.600 0.134 0.000 2.200 89 M HA 0.260 4.739 4.480 -0.000 0.000 0.355 89 M C -2.101 174.267 176.300 0.114 0.000 1.283 89 M CA -1.845 53.576 55.300 0.202 0.000 1.124 89 M CB 0.342 32.963 32.600 0.035 0.000 1.625 89 M HN 0.218 nan 8.290 nan 0.000 0.463 90 P HA -0.069 nan 4.420 nan 0.000 0.266 90 P C 0.114 177.429 177.300 0.025 0.000 1.186 90 P CA 0.069 63.210 63.100 0.068 0.000 0.767 90 P CB 0.470 32.199 31.700 0.048 0.000 0.820 91 M N 2.243 121.852 119.600 0.015 0.000 2.296 91 M HA -0.130 4.350 4.480 -0.000 0.000 0.265 91 M C 1.743 178.042 176.300 -0.002 0.000 1.064 91 M CA 1.655 56.956 55.300 0.002 0.000 1.109 91 M CB -1.043 31.557 32.600 0.000 0.000 1.396 91 M HN 0.431 nan 8.290 nan 0.000 0.430 92 S N -1.256 114.444 115.700 -0.000 0.000 2.453 92 S HA -0.057 4.412 4.470 -0.000 0.000 0.231 92 S C 1.344 175.939 174.600 -0.009 0.000 1.005 92 S CA 0.899 59.097 58.200 -0.003 0.000 0.949 92 S CB -0.513 62.685 63.200 -0.002 0.000 0.774 92 S HN 0.617 nan 8.310 nan 0.000 0.510 93 M N -0.795 118.795 119.600 -0.017 0.000 2.908 93 M HA -0.189 4.291 4.480 -0.000 0.000 0.191 93 M C 0.382 176.655 176.300 -0.046 0.000 0.619 93 M CA 0.523 55.803 55.300 -0.034 0.000 0.709 93 M CB -2.292 30.291 32.600 -0.028 0.000 2.554 93 M HN 0.576 nan 8.290 nan 0.000 0.356 94 A N 0.173 122.973 122.820 -0.033 0.000 2.286 94 A HA 0.710 5.030 4.320 -0.000 0.000 0.286 94 A C -2.063 175.487 177.584 -0.057 0.000 1.097 94 A CA -1.081 50.940 52.037 -0.027 0.000 0.821 94 A CB 0.082 19.075 19.000 -0.011 0.000 1.076 94 A HN 0.095 nan 8.150 nan 0.000 0.490 95 P HA 0.147 nan 4.420 nan 0.000 0.267 95 P C -0.797 176.449 177.300 -0.089 0.000 1.201 95 P CA 0.502 63.571 63.100 -0.051 0.000 0.775 95 P CB 0.258 31.983 31.700 0.043 0.000 0.854 96 I N 1.326 121.800 120.570 -0.161 0.000 2.437 96 I HA 0.420 4.589 4.170 -0.000 0.000 0.298 96 I C 0.753 176.798 176.117 -0.120 0.000 0.984 96 I CA -0.220 60.968 61.300 -0.186 0.000 1.214 96 I CB 1.572 39.325 38.000 -0.411 0.000 1.365 96 I HN 0.358 nan 8.210 nan 0.000 0.469 97 T N 1.207 115.718 114.554 -0.073 0.000 2.883 97 T HA 0.748 5.098 4.350 -0.000 0.000 0.296 97 T C 0.361 175.046 174.700 -0.026 0.000 1.117 97 T CA -0.185 61.889 62.100 -0.042 0.000 1.006 97 T CB 1.554 70.407 68.868 -0.025 0.000 1.191 97 T HN 1.081 nan 8.240 nan 0.000 0.508 98 G N 1.427 110.220 108.800 -0.013 0.000 2.582 98 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.300 98 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.300 98 G C 0.812 175.708 174.900 -0.007 0.000 1.300 98 G CA 0.706 45.805 45.100 -0.002 0.000 0.959 98 G HN 0.878 nan 8.290 nan 0.000 0.548 99 E N 0.994 121.192 120.200 -0.004 0.000 2.233 99 E HA -0.155 4.195 4.350 -0.000 0.000 0.199 99 E C 2.311 178.909 176.600 -0.002 0.000 1.004 99 E CA 1.351 57.746 56.400 -0.009 0.000 0.819 99 E CB -0.335 29.364 29.700 -0.001 0.000 0.738 99 E HN 0.508 nan 8.360 nan 0.000 0.478 100 N N 0.418 119.127 118.700 0.014 0.000 2.520 100 N HA -0.087 4.653 4.740 -0.000 0.000 0.185 100 N C 1.811 177.391 175.510 0.117 0.000 1.068 100 N CA 0.505 53.593 53.050 0.063 0.000 0.911 100 N CB -0.025 38.492 38.487 0.051 0.000 0.961 100 N HN 0.326 nan 8.380 nan 0.000 0.446 101 I N 0.483 121.058 120.570 0.009 0.000 2.584 101 I HA -0.102 4.068 4.170 -0.000 0.000 0.255 101 I C 2.566 178.658 176.117 -0.043 0.000 1.145 101 I CA 0.252 61.525 61.300 -0.046 0.000 1.462 101 I CB -0.120 37.782 38.000 -0.162 0.000 1.102 101 I HN 0.014 nan 8.210 nan 0.000 0.433 102 R N 1.469 121.886 120.500 -0.139 0.000 2.134 102 R HA -0.209 4.131 4.340 -0.000 0.000 0.248 102 R C -0.600 175.645 176.300 -0.091 0.000 1.143 102 R CA 2.177 58.165 56.100 -0.187 0.000 0.957 102 R CB -1.297 28.938 30.300 -0.108 0.000 0.867 102 R HN 0.243 nan 8.270 nan 0.000 0.441 103 P HA -0.093 nan 4.420 nan 0.000 0.228 103 P C 0.227 177.359 177.300 -0.281 0.000 1.151 103 P CA 1.128 64.120 63.100 -0.179 0.000 0.770 103 P CB 0.003 31.541 31.700 -0.270 0.000 0.786 104 F N -1.604 118.281 119.950 -0.108 0.000 2.746 104 F HA 0.133 4.660 4.527 -0.000 0.000 0.297 104 F C 1.083 176.841 175.800 -0.071 0.000 1.113 104 F CA -0.093 57.868 58.000 -0.065 0.000 1.367 104 F CB -0.011 38.945 39.000 -0.072 0.000 1.111 104 F HN -0.219 nan 8.300 nan 0.000 0.590 105 I N 0.335 120.908 120.570 0.006 0.000 2.342 105 I HA 0.125 4.295 4.170 -0.000 0.000 0.291 105 I C 0.748 176.935 176.117 0.116 0.000 1.010 105 I CA -0.621 60.678 61.300 -0.003 0.000 1.308 105 I CB 0.748 38.549 38.000 -0.333 0.000 1.400 105 I HN -0.129 nan 8.210 nan 0.000 0.488 106 S N 7.289 123.108 115.700 0.197 0.000 2.579 106 S HA 0.310 4.780 4.470 -0.000 0.000 0.275 106 S C 0.242 174.973 174.600 0.219 0.000 1.345 106 S CA -0.381 57.933 58.200 0.189 0.000 1.031 106 S CB 0.609 63.939 63.200 0.216 0.000 0.892 106 S HN 0.460 nan 8.310 nan 0.000 0.529 107 R N 1.129 121.704 120.500 0.125 0.000 2.720 107 R HA 0.651 4.991 4.340 -0.000 0.000 0.272 107 R C -0.272 176.096 176.300 0.114 0.000 0.991 107 R CA -0.535 55.600 56.100 0.059 0.000 1.010 107 R CB 0.756 31.022 30.300 -0.057 0.000 1.141 107 R HN 0.901 nan 8.270 nan 0.000 0.494 108 c N -1.786 116.863 118.600 0.082 0.000 3.236 108 c HA 0.973 5.543 4.570 -0.000 0.000 0.312 108 c C -0.588 173.481 174.090 -0.034 0.000 1.374 108 c CA -1.196 55.117 56.329 -0.027 0.000 1.455 108 c CB 1.525 43.979 42.510 -0.094 0.000 1.834 108 c HN 0.837 nan 8.230 nan 0.000 0.460 109 A N 0.522 123.241 122.820 -0.169 0.000 2.422 109 A HA 0.799 5.119 4.320 -0.000 0.000 0.302 109 A C -1.295 176.082 177.584 -0.345 0.000 1.041 109 A CA -0.421 51.452 52.037 -0.273 0.000 0.708 109 A CB 1.374 20.262 19.000 -0.187 0.000 1.257 109 A HN 1.377 nan 8.150 nan 0.000 0.414 110 V N 1.449 121.048 119.914 -0.525 0.000 2.384 110 V HA 0.456 4.576 4.120 -0.000 0.000 0.287 110 V C -0.455 175.455 176.094 -0.307 0.000 1.020 110 V CA -0.383 61.653 62.300 -0.440 0.000 0.850 110 V CB 0.825 32.205 31.823 -0.737 0.000 0.987 110 V HN 1.023 nan 8.190 nan 0.000 0.436 111 c N 3.560 122.076 118.600 -0.141 0.000 2.563 111 c HA 0.557 5.127 4.570 -0.000 0.000 0.314 111 c C 0.149 174.238 174.090 -0.002 0.000 1.199 111 c CA -1.113 55.173 56.329 -0.071 0.000 1.564 111 c CB 1.225 43.715 42.510 -0.033 0.000 2.173 111 c HN 0.929 nan 8.230 nan 0.000 0.485 112 E N 1.421 121.629 120.200 0.015 0.000 2.289 112 E HA 0.553 4.903 4.350 -0.000 0.000 0.278 112 E C -0.240 176.407 176.600 0.078 0.000 1.032 112 E CA -0.052 56.382 56.400 0.056 0.000 0.854 112 E CB 0.807 30.536 29.700 0.048 0.000 1.046 112 E HN 0.875 nan 8.360 nan 0.000 0.409 113 A N 4.991 127.889 122.820 0.130 0.000 2.350 113 A HA 0.529 4.848 4.320 -0.000 0.000 0.318 113 A C -2.074 175.616 177.584 0.176 0.000 1.132 113 A CA -1.345 50.760 52.037 0.113 0.000 0.811 113 A CB 1.264 20.311 19.000 0.079 0.000 1.313 113 A HN 0.684 nan 8.150 nan 0.000 0.454 114 P HA 0.207 nan 4.420 nan 0.000 0.235 114 P C 0.310 177.564 177.300 -0.076 0.000 1.177 114 P CA 1.330 64.482 63.100 0.087 0.000 0.785 114 P CB 0.488 32.194 31.700 0.010 0.000 0.885 115 A N -0.798 121.784 122.820 -0.396 0.000 2.583 115 A HA 0.679 4.999 4.320 -0.000 0.000 0.289 115 A C -0.246 176.726 177.584 -1.020 0.000 1.151 115 A CA -0.685 50.781 52.037 -0.952 0.000 0.695 115 A CB 0.656 19.306 19.000 -0.582 0.000 1.290 115 A HN -0.228 nan 8.150 nan 0.000 0.419 116 M N 0.886 119.893 119.600 -0.989 0.000 2.245 116 M HA 0.342 4.821 4.480 -0.000 0.000 0.330 116 M C -0.409 175.795 176.300 -0.160 0.000 1.098 116 M CA 0.304 55.349 55.300 -0.425 0.000 1.172 116 M CB 0.565 33.045 32.600 -0.199 0.000 1.467 116 M HN 0.404 nan 8.290 nan 0.000 0.454 117 V N 4.094 124.024 119.914 0.026 0.000 2.769 117 V HA 0.698 4.817 4.120 -0.000 0.000 0.312 117 V C -0.098 176.075 176.094 0.131 0.000 1.061 117 V CA -0.794 61.563 62.300 0.095 0.000 0.931 117 V CB 2.126 33.952 31.823 0.005 0.000 1.010 117 V HN 1.009 nan 8.190 nan 0.000 0.433 118 M N 2.853 122.506 119.600 0.089 0.000 2.755 118 M HA 1.001 5.481 4.480 -0.000 0.000 0.273 118 M C -1.430 174.774 176.300 -0.160 0.000 1.278 118 M CA -0.745 54.532 55.300 -0.037 0.000 0.819 118 M CB 2.410 34.931 32.600 -0.131 0.000 1.694 118 M HN 0.670 nan 8.290 nan 0.000 0.460 119 A N 1.331 124.053 122.820 -0.164 0.000 2.386 119 A HA 0.834 5.154 4.320 -0.000 0.000 0.311 119 A C -0.862 176.538 177.584 -0.306 0.000 1.068 119 A CA -0.665 51.225 52.037 -0.245 0.000 0.743 119 A CB 1.619 20.532 19.000 -0.145 0.000 1.258 119 A HN 1.279 nan 8.150 nan 0.000 0.429 120 V N 0.027 119.688 119.914 -0.421 0.000 2.769 120 V HA 0.712 4.831 4.120 -0.000 0.000 0.312 120 V C -0.673 175.098 176.094 -0.538 0.000 1.061 120 V CA -0.748 61.337 62.300 -0.359 0.000 0.931 120 V CB 1.691 33.352 31.823 -0.269 0.000 1.010 120 V HN 0.875 nan 8.190 nan 0.000 0.433 121 H N 2.329 121.374 119.070 -0.042 0.000 2.538 121 H HA 0.431 4.986 4.556 -0.001 0.000 0.353 121 H C 0.622 175.940 175.328 -0.017 0.000 1.109 121 H CA 0.146 56.190 56.048 -0.007 0.000 1.192 121 H CB 2.448 32.224 29.762 0.023 0.000 1.555 121 H HN 0.882 nan 8.280 nan 0.000 0.518 122 S N 1.659 117.406 115.700 0.077 0.000 2.439 122 S HA -0.085 4.384 4.470 -0.000 0.000 0.224 122 S C 0.655 175.283 174.600 0.046 0.000 1.029 122 S CA 0.237 58.457 58.200 0.033 0.000 0.946 122 S CB 0.217 63.418 63.200 0.001 0.000 0.797 122 S HN 0.752 nan 8.310 nan 0.000 0.504 123 Q N 1.073 120.920 119.800 0.077 0.000 2.503 123 Q HA -0.145 4.194 4.340 -0.000 0.000 0.267 123 Q C -0.021 175.996 176.000 0.027 0.000 1.030 123 Q CA 0.941 56.780 55.803 0.059 0.000 1.041 123 Q CB -2.549 26.210 28.738 0.035 0.000 1.406 123 Q HN 0.920 nan 8.270 nan 0.000 0.524 124 T N -3.833 110.734 114.554 0.021 0.000 2.754 124 T HA 0.621 4.971 4.350 -0.000 0.000 0.296 124 T C 0.565 175.259 174.700 -0.010 0.000 1.205 124 T CA -0.378 61.718 62.100 -0.007 0.000 1.009 124 T CB 0.682 69.540 68.868 -0.016 0.000 1.368 124 T HN 0.207 nan 8.240 nan 0.000 0.509 125 I N -1.423 119.130 120.570 -0.028 0.000 3.564 125 I HA 0.238 4.407 4.170 -0.000 0.000 0.294 125 I C 0.734 176.829 176.117 -0.038 0.000 1.289 125 I CA -0.139 61.142 61.300 -0.032 0.000 1.325 125 I CB -1.118 36.859 38.000 -0.038 0.000 1.039 125 I HN 0.501 nan 8.210 nan 0.000 0.474 126 Q N 1.247 121.027 119.800 -0.033 0.000 2.260 126 Q HA 0.410 4.749 4.340 -0.000 0.000 0.238 126 Q C -0.441 175.533 176.000 -0.044 0.000 0.948 126 Q CA -0.868 54.913 55.803 -0.035 0.000 0.895 126 Q CB 1.849 30.570 28.738 -0.029 0.000 1.218 126 Q HN 0.166 nan 8.270 nan 0.000 0.470 127 I N 3.660 124.202 120.570 -0.047 0.000 2.337 127 I HA 0.175 4.344 4.170 -0.000 0.000 0.291 127 I C -1.870 174.214 176.117 -0.056 0.000 1.046 127 I CA -2.546 58.720 61.300 -0.057 0.000 1.324 127 I CB 0.084 38.053 38.000 -0.053 0.000 1.409 127 I HN 0.335 nan 8.210 nan 0.000 0.494 128 P HA 0.094 nan 4.420 nan 0.000 0.268 128 P C -0.749 176.498 177.300 -0.088 0.000 1.204 128 P CA -0.330 62.725 63.100 -0.076 0.000 0.768 128 P CB 0.553 32.197 31.700 -0.093 0.000 0.842 129 Q N 1.941 121.694 119.800 -0.079 0.000 2.306 129 Q HA 0.375 4.715 4.340 -0.000 0.000 0.241 129 Q C -0.469 175.464 176.000 -0.111 0.000 0.948 129 Q CA -0.830 54.927 55.803 -0.075 0.000 0.886 129 Q CB 0.326 29.033 28.738 -0.051 0.000 1.227 129 Q HN 0.359 nan 8.270 nan 0.000 0.457 130 c N 2.827 121.368 118.600 -0.098 0.000 2.657 130 c HA 0.306 4.876 4.570 -0.000 0.000 0.404 130 c C -1.710 172.298 174.090 -0.138 0.000 1.291 130 c CA -0.663 55.584 56.329 -0.136 0.000 2.218 130 c CB -0.586 41.905 42.510 -0.033 0.000 2.687 130 c HN 0.757 nan 8.230 nan 0.000 0.634 131 P HA 0.138 nan 4.420 nan 0.000 0.270 131 P C -0.266 177.085 177.300 0.084 0.000 1.223 131 P CA 0.095 63.060 63.100 -0.226 0.000 0.785 131 P CB 0.234 31.566 31.700 -0.614 0.000 0.923 132 T N 1.357 115.977 114.554 0.110 0.000 2.934 132 T HA 0.302 4.652 4.350 -0.000 0.000 0.306 132 T C 1.371 176.230 174.700 0.264 0.000 1.042 132 T CA 1.423 63.610 62.100 0.144 0.000 1.145 132 T CB -0.395 68.525 68.868 0.085 0.000 0.982 132 T HN 0.830 nan 8.240 nan 0.000 0.544 133 G N 1.742 110.642 108.800 0.167 0.000 2.176 133 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.253 133 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.253 133 G C -0.226 174.686 174.900 0.019 0.000 0.979 133 G CA -0.349 44.796 45.100 0.076 0.000 0.641 133 G HN 0.641 nan 8.290 nan 0.000 0.530 134 W N 0.581 121.850 121.300 -0.051 0.000 2.639 134 W HA 0.778 5.438 4.660 -0.001 0.000 0.347 134 W C 0.235 176.718 176.519 -0.060 0.000 1.067 134 W CA -0.620 56.686 57.345 -0.065 0.000 1.218 134 W CB 1.839 31.253 29.460 -0.076 0.000 1.393 134 W HN 0.126 nan 8.180 nan 0.000 0.557 135 S N 0.769 116.564 115.700 0.159 0.000 2.513 135 S HA 0.436 4.906 4.470 -0.000 0.000 0.299 135 S C -0.470 174.167 174.600 0.061 0.000 1.087 135 S CA -0.778 57.469 58.200 0.077 0.000 1.012 135 S CB 1.755 64.972 63.200 0.028 0.000 1.044 135 S HN 0.355 nan 8.310 nan 0.000 0.485 136 S N 1.901 117.619 115.700 0.031 0.000 2.549 136 S HA 0.346 4.815 4.470 -0.000 0.000 0.279 136 S C 0.765 175.373 174.600 0.013 0.000 1.321 136 S CA -0.562 57.637 58.200 -0.002 0.000 1.054 136 S CB -0.042 63.158 63.200 0.000 0.000 0.899 136 S HN 0.653 nan 8.310 nan 0.000 0.497 137 L N 3.029 124.233 121.223 -0.031 0.000 2.388 137 L HA 0.410 4.750 4.340 -0.000 0.000 0.209 137 L C 0.059 177.093 176.870 0.274 0.000 1.061 137 L CA -0.118 54.765 54.840 0.072 0.000 0.834 137 L CB 0.140 42.188 42.059 -0.019 0.000 1.029 137 L HN 0.879 nan 8.230 nan 0.000 0.473 138 W N -1.051 120.272 121.300 0.037 0.000 3.057 138 W HA 0.599 5.259 4.660 -0.000 0.000 0.328 138 W C -2.064 174.470 176.519 0.025 0.000 1.232 138 W CA -1.357 56.011 57.345 0.038 0.000 1.187 138 W CB 0.081 29.575 29.460 0.057 0.000 1.417 138 W HN -0.306 nan 8.180 nan 0.000 0.569 139 I N 2.086 122.890 120.570 0.391 0.000 2.693 139 I HA 0.937 5.107 4.170 -0.000 0.000 0.303 139 I C 0.531 176.829 176.117 0.301 0.000 1.025 139 I CA -0.592 60.835 61.300 0.213 0.000 1.086 139 I CB 1.930 39.980 38.000 0.084 0.000 1.268 139 I HN 0.912 nan 8.210 nan 0.000 0.440 140 G N 2.770 111.667 108.800 0.161 0.000 2.588 140 G HA2 0.484 4.443 3.960 -0.000 0.000 0.281 140 G HA3 0.484 4.443 3.960 -0.000 0.000 0.281 140 G C -2.180 172.687 174.900 -0.055 0.000 1.223 140 G CA -0.366 44.846 45.100 0.186 0.000 0.871 140 G HN 0.323 nan 8.290 nan 0.000 0.492 141 Y N 0.382 120.911 120.300 0.382 0.000 2.429 141 Y HA 0.578 5.128 4.550 -0.001 0.000 0.342 141 Y C 0.557 176.847 175.900 0.651 0.000 1.004 141 Y CA -0.704 57.668 58.100 0.454 0.000 1.075 141 Y CB 2.448 41.160 38.460 0.421 0.000 1.214 141 Y HN 0.290 nan 8.280 nan 0.000 0.455 142 S N 3.684 119.835 115.700 0.752 0.000 2.437 142 S HA 0.104 4.574 4.470 -0.000 0.000 0.304 142 S C -0.842 174.195 174.600 0.728 0.000 1.167 142 S CA -0.180 58.426 58.200 0.677 0.000 1.106 142 S CB -0.772 62.717 63.200 0.482 0.000 1.099 142 S HN 0.399 nan 8.310 nan 0.000 0.524 143 F N 4.687 124.816 119.950 0.298 0.000 2.391 143 F HA 0.416 4.943 4.527 -0.000 0.000 0.359 143 F C 0.599 176.317 175.800 -0.138 0.000 1.122 143 F CA -0.968 56.917 58.000 -0.193 0.000 1.120 143 F CB 0.595 39.411 39.000 -0.305 0.000 1.142 143 F HN 0.298 nan 8.300 nan 0.000 0.483 144 V N 5.971 125.651 119.914 -0.389 0.000 2.627 144 V HA 0.144 4.264 4.120 -0.000 0.000 0.239 144 V C 0.539 176.270 176.094 -0.604 0.000 1.077 144 V CA 1.350 63.413 62.300 -0.394 0.000 1.103 144 V CB -0.325 31.378 31.823 -0.200 0.000 0.802 144 V HN 0.789 nan 8.190 nan 0.000 0.482 145 M N -0.369 118.836 119.600 -0.658 0.000 3.331 145 M HA 0.605 5.085 4.480 -0.000 0.000 0.281 145 M C -1.509 174.565 176.300 -0.376 0.000 1.338 145 M CA -0.774 54.109 55.300 -0.695 0.000 0.827 145 M CB 2.308 34.512 32.600 -0.661 0.000 1.674 145 M HN 0.295 nan 8.290 nan 0.000 0.477 146 H N -1.461 117.452 119.070 -0.262 0.000 3.003 146 H HA 0.762 5.318 4.556 -0.000 0.000 0.327 146 H C -2.020 173.273 175.328 -0.059 0.000 1.353 146 H CA -0.292 55.786 56.048 0.050 0.000 1.142 146 H CB 1.673 31.326 29.762 -0.180 0.000 1.864 146 H HN 1.035 nan 8.280 nan 0.000 0.529 147 T N -1.750 113.017 114.554 0.354 0.000 2.894 147 T HA 0.608 4.958 4.350 -0.000 0.000 0.309 147 T C -0.418 174.521 174.700 0.399 0.000 1.208 147 T CA -0.224 62.013 62.100 0.228 0.000 1.016 147 T CB 2.673 71.693 68.868 0.254 0.000 1.192 147 T HN 0.711 nan 8.240 nan 0.000 0.491 148 S N 0.007 115.877 115.700 0.282 0.000 4.020 148 S HA 0.756 5.226 4.470 -0.000 0.000 0.201 148 S C -0.045 174.673 174.600 0.196 0.000 1.194 148 S CA 0.089 58.489 58.200 0.334 0.000 1.383 148 S CB -0.144 63.358 63.200 0.503 0.000 1.745 148 S HN 1.480 nan 8.310 nan 0.000 0.739 149 A N 0.508 123.422 122.820 0.156 0.000 2.546 149 A HA 0.451 4.771 4.320 -0.000 0.000 0.243 149 A C 1.371 178.942 177.584 -0.021 0.000 1.063 149 A CA 0.870 52.907 52.037 -0.001 0.000 0.757 149 A CB -1.432 17.393 19.000 -0.291 0.000 0.991 149 A HN 2.053 nan 8.150 nan 0.000 0.503 150 G N 1.126 109.940 108.800 0.024 0.000 2.187 150 G HA2 0.077 4.037 3.960 -0.000 0.000 0.261 150 G HA3 0.077 4.037 3.960 -0.000 0.000 0.261 150 G C 1.137 176.062 174.900 0.041 0.000 1.000 150 G CA 1.235 46.355 45.100 0.033 0.000 0.718 150 G HN 2.716 nan 8.290 nan 0.000 0.519 151 A N -2.257 120.607 122.820 0.072 0.000 2.847 151 A HA -0.174 4.146 4.320 -0.000 0.000 0.263 151 A C 0.772 178.373 177.584 0.028 0.000 1.391 151 A CA 2.367 54.458 52.037 0.090 0.000 0.866 151 A CB -1.241 17.810 19.000 0.086 0.000 1.057 151 A HN 0.968 nan 8.150 nan 0.000 0.673 152 E N -0.754 119.450 120.200 0.008 0.000 2.314 152 E HA 0.665 5.014 4.350 -0.000 0.000 0.262 152 E C 0.765 177.292 176.600 -0.123 0.000 1.093 152 E CA 0.755 57.127 56.400 -0.046 0.000 0.908 152 E CB 1.485 31.184 29.700 -0.002 0.000 1.091 152 E HN 1.233 nan 8.360 nan 0.000 0.425 153 G N -0.272 108.331 108.800 -0.327 0.000 2.364 153 G HA2 0.437 4.397 3.960 -0.000 0.000 0.286 153 G HA3 0.437 4.397 3.960 -0.000 0.000 0.286 153 G C -1.046 173.312 174.900 -0.905 0.000 1.241 153 G CA 0.154 44.769 45.100 -0.808 0.000 0.887 153 G HN 0.681 nan 8.290 nan 0.000 0.484 154 S N -2.370 112.587 115.700 -1.238 0.000 2.724 154 S HA 0.938 5.407 4.470 -0.000 0.000 0.278 154 S C -0.096 173.860 174.600 -1.073 0.000 1.190 154 S CA 0.324 57.986 58.200 -0.897 0.000 0.860 154 S CB 1.338 64.158 63.200 -0.633 0.000 1.206 154 S HN 2.407 nan 8.310 nan 0.000 0.507 155 G N -0.579 107.832 108.800 -0.648 0.000 2.749 155 G HA2 0.634 4.594 3.960 -0.000 0.000 0.300 155 G HA3 0.634 4.594 3.960 -0.000 0.000 0.300 155 G C -2.112 172.578 174.900 -0.351 0.000 1.352 155 G CA -0.681 44.075 45.100 -0.574 0.000 0.789 155 G HN 0.598 nan 8.290 nan 0.000 0.509 156 Q N -0.598 119.008 119.800 -0.324 0.000 2.301 156 Q HA 0.676 5.016 4.340 -0.000 0.000 0.267 156 Q C -0.247 175.679 176.000 -0.123 0.000 1.035 156 Q CA -0.904 54.796 55.803 -0.171 0.000 0.856 156 Q CB 2.070 30.734 28.738 -0.123 0.000 1.337 156 Q HN 0.819 nan 8.270 nan 0.000 0.450 157 A N 2.251 125.042 122.820 -0.050 0.000 2.362 157 A HA 0.286 4.606 4.320 -0.000 0.000 0.276 157 A C 0.900 178.491 177.584 0.011 0.000 1.153 157 A CA -0.285 51.735 52.037 -0.028 0.000 0.813 157 A CB -0.080 18.921 19.000 0.001 0.000 1.081 157 A HN 0.819 nan 8.150 nan 0.000 0.507 158 L N 2.092 123.307 121.223 -0.013 0.000 2.456 158 L HA -0.156 4.184 4.340 -0.000 0.000 0.224 158 L C 2.418 179.399 176.870 0.184 0.000 1.148 158 L CA 1.237 56.095 54.840 0.031 0.000 0.825 158 L CB -0.214 41.777 42.059 -0.113 0.000 0.937 158 L HN 0.839 nan 8.230 nan 0.000 0.450 159 A N -1.440 121.434 122.820 0.091 0.000 2.238 159 A HA 0.061 4.381 4.320 -0.000 0.000 0.210 159 A C 1.235 178.854 177.584 0.058 0.000 1.179 159 A CA 0.149 52.224 52.037 0.063 0.000 0.827 159 A CB 0.033 19.050 19.000 0.027 0.000 0.856 159 A HN 0.264 nan 8.150 nan 0.000 0.488 160 S N -0.341 115.412 115.700 0.088 0.000 2.585 160 S HA 0.438 4.907 4.470 -0.000 0.000 0.277 160 S C -1.932 172.742 174.600 0.123 0.000 1.241 160 S CA -1.401 56.855 58.200 0.094 0.000 1.041 160 S CB 1.167 64.426 63.200 0.098 0.000 0.987 160 S HN 0.033 nan 8.310 nan 0.000 0.512 161 P HA 0.032 nan 4.420 nan 0.000 0.223 161 P C 1.335 178.847 177.300 0.353 0.000 1.144 161 P CA 0.934 64.121 63.100 0.146 0.000 0.783 161 P CB -0.161 31.603 31.700 0.107 0.000 0.771 162 G N -0.065 108.916 108.800 0.302 0.000 2.471 162 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 162 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 162 G C 1.380 176.481 174.900 0.334 0.000 1.125 162 G CA 0.890 46.186 45.100 0.326 0.000 0.775 162 G HN 0.416 nan 8.290 nan 0.000 0.548 163 S N -1.909 113.973 115.700 0.303 0.000 2.631 163 S HA 0.174 4.644 4.470 -0.000 0.000 0.217 163 S C 0.564 175.462 174.600 0.497 0.000 0.958 163 S CA -0.251 58.147 58.200 0.330 0.000 0.920 163 S CB -0.235 63.111 63.200 0.243 0.000 0.776 163 S HN 0.161 nan 8.310 nan 0.000 0.517 164 c N 2.486 121.377 118.600 0.485 0.000 2.521 164 c HA 0.570 5.140 4.570 -0.000 0.000 0.291 164 c C -0.303 174.155 174.090 0.614 0.000 1.074 164 c CA -1.096 55.546 56.329 0.521 0.000 1.495 164 c CB -1.231 41.484 42.510 0.342 0.000 1.862 164 c HN 0.630 nan 8.230 nan 0.000 0.418 165 L N 5.273 126.834 121.223 0.563 0.000 2.305 165 L HA 0.316 4.656 4.340 -0.000 0.000 0.281 165 L C 1.397 178.538 176.870 0.452 0.000 1.085 165 L CA 0.104 55.205 54.840 0.434 0.000 0.813 165 L CB 1.182 43.437 42.059 0.326 0.000 1.157 165 L HN 0.664 nan 8.230 nan 0.000 0.436 166 E N 1.599 121.951 120.200 0.254 0.000 2.268 166 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 166 E C 0.099 176.879 176.600 0.301 0.000 0.995 166 E CA 0.701 57.234 56.400 0.222 0.000 0.836 166 E CB 0.211 29.887 29.700 -0.040 0.000 0.763 166 E HN 0.460 nan 8.360 nan 0.000 0.491 167 E N 0.546 120.893 120.200 0.246 0.000 2.216 167 E HA 0.165 4.515 4.350 -0.000 0.000 0.260 167 E C -1.418 175.218 176.600 0.060 0.000 0.880 167 E CA -0.752 55.744 56.400 0.160 0.000 0.765 167 E CB 0.585 30.326 29.700 0.067 0.000 1.174 167 E HN -0.035 nan 8.360 nan 0.000 0.417 168 F N 4.722 124.453 119.950 -0.365 0.000 2.456 168 F HA 0.493 5.020 4.527 -0.001 0.000 0.358 168 F C -0.393 175.171 175.800 -0.392 0.000 1.095 168 F CA 0.063 57.661 58.000 -0.671 0.000 1.216 168 F CB 0.486 38.612 39.000 -1.456 0.000 1.125 168 F HN 0.482 nan 8.300 nan 0.000 0.549 169 R N 4.088 123.801 120.500 -1.311 0.000 2.548 169 R HA 0.200 4.540 4.340 -0.000 0.000 0.280 169 R C 0.493 176.291 176.300 -0.837 0.000 1.061 169 R CA -0.668 54.930 56.100 -0.835 0.000 0.915 169 R CB 1.941 32.065 30.300 -0.293 0.000 1.210 169 R HN 0.690 nan 8.270 nan 0.000 0.442 170 S N 1.142 116.511 115.700 -0.552 0.000 2.399 170 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 170 S C 0.809 175.400 174.600 -0.016 0.000 1.022 170 S CA 1.486 59.577 58.200 -0.182 0.000 0.983 170 S CB 0.174 63.352 63.200 -0.036 0.000 0.803 170 S HN 0.671 nan 8.310 nan 0.000 0.480 171 A N 1.749 124.526 122.820 -0.071 0.000 2.842 171 A HA 0.495 4.814 4.320 -0.000 0.000 0.339 171 A C -1.831 175.786 177.584 0.056 0.000 1.177 171 A CA -1.203 50.823 52.037 -0.018 0.000 0.797 171 A CB 0.674 19.620 19.000 -0.090 0.000 1.094 171 A HN 0.164 nan 8.150 nan 0.000 0.474 172 P HA 0.068 nan 4.420 nan 0.000 0.236 172 P C -0.103 177.369 177.300 0.287 0.000 1.177 172 P CA 0.702 63.884 63.100 0.137 0.000 0.773 172 P CB -0.255 31.441 31.700 -0.007 0.000 0.878 173 F N -1.283 118.771 119.950 0.174 0.000 2.629 173 F HA 0.710 5.237 4.527 -0.000 0.000 0.316 173 F C -1.094 174.755 175.800 0.082 0.000 1.081 173 F CA -2.307 55.788 58.000 0.158 0.000 0.954 173 F CB 0.844 39.926 39.000 0.137 0.000 1.337 173 F HN -0.319 nan 8.300 nan 0.000 0.474 174 I N 1.132 121.738 120.570 0.059 0.000 2.646 174 I HA 0.402 4.572 4.170 -0.000 0.000 0.299 174 I C -1.134 175.028 176.117 0.076 0.000 1.036 174 I CA -0.697 60.415 61.300 -0.313 0.000 1.074 174 I CB 2.012 39.727 38.000 -0.476 0.000 1.258 174 I HN 0.934 nan 8.210 nan 0.000 0.430 175 E N 6.175 126.352 120.200 -0.038 0.000 2.197 175 E HA 0.423 4.773 4.350 -0.000 0.000 0.281 175 E C -1.715 174.701 176.600 -0.306 0.000 0.995 175 E CA -0.564 55.779 56.400 -0.094 0.000 0.808 175 E CB 1.246 31.091 29.700 0.243 0.000 1.093 175 E HN 0.638 nan 8.360 nan 0.000 0.394 176 c N 3.313 121.648 118.600 -0.442 0.000 2.707 176 c HA 0.578 5.148 4.570 -0.000 0.000 0.313 176 c C -0.762 172.985 174.090 -0.571 0.000 1.209 176 c CA -0.693 55.368 56.329 -0.448 0.000 1.635 176 c CB 0.831 43.302 42.510 -0.065 0.000 2.206 176 c HN 0.875 nan 8.230 nan 0.000 0.485 177 H N -0.710 118.289 119.070 -0.119 0.000 2.771 177 H HA 0.471 5.027 4.556 -0.000 0.000 0.367 177 H C 1.099 176.286 175.328 -0.234 0.000 1.172 177 H CA -0.178 55.723 56.048 -0.245 0.000 1.186 177 H CB 0.965 30.561 29.762 -0.276 0.000 1.790 177 H HN 0.760 nan 8.280 nan 0.000 0.556 178 G N 0.116 108.815 108.800 -0.167 0.000 2.470 178 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.220 178 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.220 178 G C 1.225 175.996 174.900 -0.214 0.000 1.121 178 G CA 0.329 45.270 45.100 -0.264 0.000 0.766 178 G HN 0.540 nan 8.290 nan 0.000 0.553 179 R N -0.239 120.183 120.500 -0.130 0.000 2.193 179 R HA 0.124 4.463 4.340 -0.000 0.000 0.229 179 R C 1.933 178.188 176.300 -0.075 0.000 1.110 179 R CA 0.685 56.724 56.100 -0.101 0.000 0.988 179 R CB -0.073 30.186 30.300 -0.070 0.000 0.871 179 R HN 0.427 nan 8.270 nan 0.000 0.458 180 G N 0.590 109.351 108.800 -0.064 0.000 2.168 180 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.197 180 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.197 180 G C 0.201 175.087 174.900 -0.023 0.000 0.997 180 G CA 0.107 45.176 45.100 -0.051 0.000 0.658 180 G HN 0.401 nan 8.290 nan 0.000 0.513 181 T N -1.402 113.163 114.554 0.018 0.000 2.907 181 T HA 0.691 5.041 4.350 -0.000 0.000 0.284 181 T C 0.103 174.771 174.700 -0.054 0.000 1.004 181 T CA -0.234 61.892 62.100 0.043 0.000 1.063 181 T CB 2.623 71.595 68.868 0.173 0.000 0.992 181 T HN 0.709 nan 8.240 nan 0.000 0.483 182 c N 2.385 120.915 118.600 -0.116 0.000 2.898 182 c HA 0.945 5.515 4.570 -0.000 0.000 0.304 182 c C -0.164 173.778 174.090 -0.246 0.000 1.237 182 c CA -0.644 55.551 56.329 -0.223 0.000 1.529 182 c CB 1.774 44.145 42.510 -0.232 0.000 2.021 182 c HN 1.131 nan 8.230 nan 0.000 0.474 183 N N -0.844 117.674 118.700 -0.303 0.000 3.348 183 N HA 0.343 5.083 4.740 -0.000 0.000 0.233 183 N C -2.262 172.913 175.510 -0.558 0.000 1.440 183 N CA -0.594 52.179 53.050 -0.463 0.000 0.887 183 N CB 0.648 38.789 38.487 -0.577 0.000 1.410 183 N HN 0.627 nan 8.380 nan 0.000 0.502 184 Y N 1.142 121.150 120.300 -0.486 0.000 2.335 184 Y HA 0.443 4.992 4.550 -0.001 0.000 0.339 184 Y C -0.487 175.129 175.900 -0.473 0.000 0.987 184 Y CA -0.230 57.665 58.100 -0.343 0.000 1.140 184 Y CB 0.731 39.054 38.460 -0.228 0.000 1.173 184 Y HN 0.328 nan 8.280 nan 0.000 0.486 185 Y N 0.385 120.742 120.300 0.095 0.000 2.457 185 Y HA 0.453 5.003 4.550 -0.000 0.000 0.333 185 Y C 1.130 177.036 175.900 0.011 0.000 1.119 185 Y CA -0.732 57.409 58.100 0.068 0.000 1.143 185 Y CB 1.662 40.181 38.460 0.098 0.000 1.230 185 Y HN 0.712 nan 8.280 nan 0.000 0.469 186 A N 1.457 124.362 122.820 0.142 0.000 2.076 186 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 186 A C 1.644 179.174 177.584 -0.090 0.000 1.160 186 A CA 1.897 53.944 52.037 0.018 0.000 0.653 186 A CB -0.702 18.319 19.000 0.035 0.000 0.801 186 A HN 0.838 nan 8.150 nan 0.000 0.455 187 N N 0.260 118.942 118.700 -0.029 0.000 2.398 187 N HA 0.249 4.988 4.740 -0.000 0.000 0.188 187 N C 0.330 175.697 175.510 -0.239 0.000 1.122 187 N CA 0.631 53.591 53.050 -0.150 0.000 0.866 187 N CB -0.475 38.032 38.487 0.033 0.000 0.970 187 N HN 0.313 nan 8.380 nan 0.000 0.462 188 A N 0.545 123.285 122.820 -0.134 0.000 2.409 188 A HA 0.426 4.746 4.320 -0.000 0.000 0.267 188 A C -1.113 176.392 177.584 -0.131 0.000 1.127 188 A CA -0.246 51.796 52.037 0.010 0.000 0.795 188 A CB -0.149 18.834 19.000 -0.028 0.000 1.061 188 A HN 0.348 nan 8.150 nan 0.000 0.502 189 Y N 1.169 121.650 120.300 0.302 0.000 2.462 189 Y HA 0.485 5.034 4.550 -0.000 0.000 0.346 189 Y C 0.637 176.699 175.900 0.269 0.000 0.976 189 Y CA -0.443 57.745 58.100 0.147 0.000 1.044 189 Y CB 2.486 40.923 38.460 -0.038 0.000 1.230 189 Y HN 0.765 nan 8.280 nan 0.000 0.455 190 S N 2.308 118.217 115.700 0.348 0.000 2.472 190 S HA 0.722 5.192 4.470 -0.000 0.000 0.303 190 S C -1.263 173.413 174.600 0.127 0.000 1.099 190 S CA -0.692 57.770 58.200 0.438 0.000 1.077 190 S CB 0.698 64.259 63.200 0.602 0.000 1.031 190 S HN 0.426 nan 8.310 nan 0.000 0.487 191 F N 1.695 121.690 119.950 0.075 0.000 2.458 191 F HA 0.681 5.207 4.527 -0.000 0.000 0.336 191 F C -0.644 175.077 175.800 -0.132 0.000 1.114 191 F CA -0.644 57.383 58.000 0.045 0.000 0.987 191 F CB 1.384 40.347 39.000 -0.063 0.000 1.130 191 F HN 0.622 nan 8.300 nan 0.000 0.458 192 W N 3.271 124.800 121.300 0.382 0.000 2.950 192 W HA 0.655 5.314 4.660 -0.000 0.000 0.340 192 W C -1.174 175.484 176.519 0.232 0.000 1.139 192 W CA -0.983 56.577 57.345 0.357 0.000 1.188 192 W CB 0.848 30.566 29.460 0.431 0.000 1.426 192 W HN 0.170 nan 8.180 nan 0.000 0.531 193 L N 2.900 124.361 121.223 0.398 0.000 2.453 193 L HA 0.423 4.763 4.340 -0.000 0.000 0.272 193 L C 0.739 177.761 176.870 0.252 0.000 1.182 193 L CA -0.309 54.666 54.840 0.226 0.000 0.858 193 L CB 0.091 42.223 42.059 0.121 0.000 1.120 193 L HN 0.623 nan 8.230 nan 0.000 0.474 194 A N 2.234 125.159 122.820 0.176 0.000 2.264 194 A HA 0.609 4.929 4.320 -0.000 0.000 0.304 194 A C 0.150 177.791 177.584 0.094 0.000 1.100 194 A CA -0.454 51.675 52.037 0.152 0.000 0.839 194 A CB 0.827 19.908 19.000 0.135 0.000 1.121 194 A HN 0.720 nan 8.150 nan 0.000 0.496 195 T N -0.720 113.871 114.554 0.061 0.000 2.897 195 T HA 0.648 4.998 4.350 -0.000 0.000 0.294 195 T C -0.217 174.475 174.700 -0.013 0.000 1.004 195 T CA -0.133 61.972 62.100 0.008 0.000 1.106 195 T CB 0.167 69.008 68.868 -0.045 0.000 0.949 195 T HN 0.395 nan 8.240 nan 0.000 0.520 196 I N 1.393 121.951 120.570 -0.021 0.000 2.647 196 I HA 0.337 4.507 4.170 -0.000 0.000 0.295 196 I C -0.278 175.817 176.117 -0.037 0.000 1.078 196 I CA -1.182 60.098 61.300 -0.033 0.000 1.048 196 I CB 2.356 40.330 38.000 -0.043 0.000 1.239 196 I HN 0.560 nan 8.210 nan 0.000 0.421 197 E N 4.063 124.240 120.200 -0.038 0.000 2.229 197 E HA 0.146 4.496 4.350 -0.000 0.000 0.283 197 E C 0.671 177.258 176.600 -0.022 0.000 1.030 197 E CA -0.442 55.941 56.400 -0.029 0.000 0.836 197 E CB 1.596 31.281 29.700 -0.025 0.000 1.068 197 E HN 0.422 nan 8.360 nan 0.000 0.401 198 R N 2.933 123.426 120.500 -0.012 0.000 2.133 198 R HA -0.209 4.131 4.340 -0.000 0.000 0.247 198 R C 1.746 178.059 176.300 0.021 0.000 1.151 198 R CA 2.410 58.511 56.100 0.002 0.000 0.971 198 R CB -0.643 29.662 30.300 0.009 0.000 0.866 198 R HN 0.508 nan 8.270 nan 0.000 0.447 199 S N -0.684 115.026 115.700 0.018 0.000 2.453 199 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 199 S C 1.073 175.695 174.600 0.037 0.000 1.005 199 S CA 0.956 59.175 58.200 0.033 0.000 0.949 199 S CB -0.089 63.123 63.200 0.021 0.000 0.774 199 S HN 0.556 nan 8.310 nan 0.000 0.510 200 E N 0.436 120.642 120.200 0.010 0.000 2.451 200 E HA 0.289 4.639 4.350 -0.000 0.000 0.194 200 E C 1.113 177.685 176.600 -0.048 0.000 1.027 200 E CA -0.253 56.146 56.400 -0.002 0.000 0.914 200 E CB -0.061 29.633 29.700 -0.010 0.000 1.054 200 E HN 0.588 nan 8.360 nan 0.000 0.461 201 M N -0.214 119.336 119.600 -0.083 0.000 2.117 201 M HA -0.085 4.395 4.480 -0.000 0.000 0.262 201 M C 0.683 176.680 176.300 -0.505 0.000 1.065 201 M CA 1.637 56.756 55.300 -0.302 0.000 1.114 201 M CB -0.087 32.291 32.600 -0.369 0.000 1.361 201 M HN 0.105 nan 8.290 nan 0.000 0.408 202 F N 0.914 120.865 119.950 0.002 0.000 2.975 202 F HA 0.333 4.860 4.527 -0.000 0.000 0.311 202 F C 0.069 175.870 175.800 0.003 0.000 1.239 202 F CA -0.245 57.756 58.000 0.002 0.000 1.282 202 F CB -0.019 38.981 39.000 -0.000 0.000 1.071 202 F HN -0.139 nan 8.300 nan 0.000 0.516 203 K N 0.438 120.877 120.400 0.065 0.000 2.435 203 K HA 0.288 4.607 4.320 -0.000 0.000 0.251 203 K C -0.424 176.189 176.600 0.021 0.000 0.954 203 K CA -1.287 55.032 56.287 0.053 0.000 0.820 203 K CB 2.614 35.139 32.500 0.041 0.000 1.292 203 K HN -0.036 nan 8.250 nan 0.000 0.436 204 K N 2.825 123.241 120.400 0.026 0.000 2.491 204 K HA 0.026 4.346 4.320 -0.000 0.000 0.279 204 K C -2.230 174.376 176.600 0.010 0.000 1.026 204 K CA -0.773 55.524 56.287 0.017 0.000 1.070 204 K CB 0.125 32.637 32.500 0.020 0.000 0.887 204 K HN 0.178 nan 8.250 nan 0.000 0.481 205 P HA 0.007 nan 4.420 nan 0.000 0.268 205 P C -1.106 176.206 177.300 0.019 0.000 1.205 205 P CA -0.023 63.082 63.100 0.008 0.000 0.771 205 P CB 0.736 32.441 31.700 0.008 0.000 0.858 206 T N 4.526 119.095 114.554 0.026 0.000 2.727 206 T HA 0.313 4.662 4.350 -0.000 0.000 0.298 206 T C -2.007 172.716 174.700 0.040 0.000 0.942 206 T CA -1.030 61.089 62.100 0.032 0.000 0.997 206 T CB -0.233 68.656 68.868 0.035 0.000 0.917 206 T HN 0.289 nan 8.240 nan 0.000 0.487 207 P HA 0.283 nan 4.420 nan 0.000 0.266 207 P C -0.722 176.592 177.300 0.023 0.000 1.195 207 P CA -0.253 62.863 63.100 0.026 0.000 0.768 207 P CB 0.467 32.178 31.700 0.018 0.000 0.838 208 S N -0.059 115.646 115.700 0.009 0.000 2.533 208 S HA 0.597 5.067 4.470 -0.000 0.000 0.271 208 S C -1.001 173.564 174.600 -0.059 0.000 1.143 208 S CA -0.759 57.427 58.200 -0.023 0.000 0.891 208 S CB 1.335 64.519 63.200 -0.027 0.000 1.105 208 S HN 0.220 nan 8.310 nan 0.000 0.468 209 T N 3.373 117.888 114.554 -0.064 0.000 2.833 209 T HA 0.531 4.881 4.350 -0.000 0.000 0.297 209 T C -0.511 174.133 174.700 -0.092 0.000 1.015 209 T CA -0.500 61.564 62.100 -0.061 0.000 0.963 209 T CB 0.315 69.167 68.868 -0.026 0.000 0.955 209 T HN 0.600 nan 8.240 nan 0.000 0.449 210 L N 3.155 124.302 121.223 -0.126 0.000 2.322 210 L HA 0.613 4.953 4.340 -0.000 0.000 0.279 210 L C 0.396 177.221 176.870 -0.076 0.000 1.036 210 L CA -1.003 53.752 54.840 -0.142 0.000 0.807 210 L CB 1.249 43.161 42.059 -0.245 0.000 1.226 210 L HN 0.324 nan 8.230 nan 0.000 0.433 211 K N 1.255 121.619 120.400 -0.060 0.000 2.185 211 K HA 0.706 5.026 4.320 -0.000 0.000 0.240 211 K C -0.226 176.352 176.600 -0.037 0.000 0.983 211 K CA -0.942 55.324 56.287 -0.036 0.000 0.873 211 K CB 1.684 34.168 32.500 -0.026 0.000 1.118 211 K HN 0.686 nan 8.250 nan 0.000 0.441 212 A N 0.396 123.202 122.820 -0.024 0.000 2.624 212 A HA 0.255 4.575 4.320 -0.000 0.000 0.231 212 A C 0.954 178.519 177.584 -0.031 0.000 1.034 212 A CA 1.236 53.260 52.037 -0.023 0.000 0.754 212 A CB -1.009 17.980 19.000 -0.019 0.000 0.953 212 A HN 0.938 nan 8.150 nan 0.000 0.509 213 G N 0.819 109.596 108.800 -0.038 0.000 2.291 213 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.271 213 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.271 213 G C 0.135 175.009 174.900 -0.044 0.000 1.099 213 G CA 0.952 46.029 45.100 -0.039 0.000 0.919 213 G HN 1.764 nan 8.290 nan 0.000 0.496 214 E N -1.920 118.239 120.200 -0.068 0.000 1.569 214 E HA -0.060 4.290 4.350 -0.000 0.000 0.189 214 E C 1.865 178.403 176.600 -0.104 0.000 0.816 214 E CA 0.343 56.708 56.400 -0.058 0.000 1.107 214 E CB -0.741 28.934 29.700 -0.041 0.000 3.673 214 E HN 0.330 nan 8.360 nan 0.000 0.629 215 L N 1.670 122.794 121.223 -0.164 0.000 1.989 215 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 215 L C 1.925 178.518 176.870 -0.460 0.000 1.071 215 L CA 1.894 56.574 54.840 -0.267 0.000 0.749 215 L CB -0.644 41.284 42.059 -0.218 0.000 0.890 215 L HN 0.152 nan 8.230 nan 0.000 0.431 216 R N -0.229 119.930 120.500 -0.569 0.000 4.071 216 R HA 0.175 4.515 4.340 -0.000 0.000 0.220 216 R C -0.211 175.990 176.300 -0.166 0.000 1.614 216 R CA 0.120 55.887 56.100 -0.555 0.000 1.505 216 R CB 0.167 30.046 30.300 -0.702 0.000 1.384 216 R HN 0.029 nan 8.270 nan 0.000 0.758 217 T N -0.722 113.801 114.554 -0.052 0.000 3.100 217 T HA 0.080 4.429 4.350 -0.000 0.000 0.255 217 T C 0.202 174.903 174.700 0.002 0.000 0.893 217 T CA -0.013 62.100 62.100 0.022 0.000 0.882 217 T CB 0.164 69.092 68.868 0.099 0.000 1.266 217 T HN 0.539 nan 8.240 nan 0.000 0.528 218 H N 0.512 119.530 119.070 -0.085 0.000 2.542 218 H HA 0.519 5.074 4.556 -0.001 0.000 0.283 218 H C -0.127 175.191 175.328 -0.016 0.000 1.059 218 H CA -0.179 55.845 56.048 -0.039 0.000 1.162 218 H CB 0.387 30.130 29.762 -0.031 0.000 1.539 218 H HN 0.101 nan 8.280 nan 0.000 0.543 219 V N 0.954 120.899 119.914 0.051 0.000 2.398 219 V HA 0.185 4.305 4.120 -0.000 0.000 0.286 219 V C 0.532 176.718 176.094 0.154 0.000 1.026 219 V CA -0.874 61.482 62.300 0.094 0.000 0.868 219 V CB 1.665 33.441 31.823 -0.079 0.000 0.982 219 V HN 0.312 nan 8.190 nan 0.000 0.443 220 S N 5.836 121.661 115.700 0.207 0.000 2.560 220 S HA 0.281 4.751 4.470 -0.000 0.000 0.284 220 S C 0.149 174.859 174.600 0.184 0.000 1.327 220 S CA -0.402 57.905 58.200 0.177 0.000 1.055 220 S CB 0.216 63.538 63.200 0.203 0.000 0.868 220 S HN 0.615 nan 8.310 nan 0.000 0.506 221 R N 1.726 122.269 120.500 0.071 0.000 2.643 221 R HA 0.668 5.008 4.340 -0.000 0.000 0.272 221 R C -0.069 176.248 176.300 0.028 0.000 0.995 221 R CA -0.600 55.478 56.100 -0.038 0.000 1.032 221 R CB 0.420 30.640 30.300 -0.134 0.000 1.126 221 R HN 0.894 nan 8.270 nan 0.000 0.505 222 c N -1.155 117.429 118.600 -0.027 0.000 3.291 222 c HA 0.746 5.316 4.570 -0.000 0.000 0.316 222 c C -0.871 173.143 174.090 -0.127 0.000 1.391 222 c CA -0.894 55.360 56.329 -0.126 0.000 1.394 222 c CB 1.887 44.293 42.510 -0.173 0.000 1.744 222 c HN 0.801 nan 8.230 nan 0.000 0.461 223 Q N 0.344 120.015 119.800 -0.215 0.000 2.345 223 Q HA 0.705 5.045 4.340 -0.000 0.000 0.275 223 Q C -1.878 173.934 176.000 -0.314 0.000 1.063 223 Q CA -0.434 55.250 55.803 -0.198 0.000 0.819 223 Q CB 2.423 31.068 28.738 -0.154 0.000 1.356 223 Q HN 0.788 nan 8.270 nan 0.000 0.418 224 V N 3.079 122.716 119.914 -0.462 0.000 2.394 224 V HA 0.518 4.637 4.120 -0.000 0.000 0.282 224 V C -0.543 175.317 176.094 -0.389 0.000 1.031 224 V CA -0.415 61.518 62.300 -0.610 0.000 0.881 224 V CB 0.997 31.985 31.823 -1.392 0.000 0.982 224 V HN 0.876 nan 8.190 nan 0.000 0.451 225 c N 5.527 123.997 118.600 -0.217 0.000 2.707 225 c HA 0.756 5.326 4.570 -0.000 0.000 0.313 225 c C -0.038 174.179 174.090 0.211 0.000 1.209 225 c CA -0.910 55.420 56.329 0.002 0.000 1.635 225 c CB 1.480 44.011 42.510 0.035 0.000 2.206 225 c HN 0.924 nan 8.230 nan 0.000 0.485 226 M N 1.994 121.717 119.600 0.204 0.000 2.456 226 M HA 0.469 4.949 4.480 -0.000 0.000 0.324 226 M C 0.025 176.223 176.300 -0.170 0.000 1.124 226 M CA -0.354 54.973 55.300 0.045 0.000 0.959 226 M CB 1.100 33.663 32.600 -0.061 0.000 1.692 226 M HN 0.643 nan 8.290 nan 0.000 0.444 227 R N 4.649 124.697 120.500 -0.753 0.000 3.268 227 R HA 0.333 4.673 4.340 -0.000 0.000 0.217 227 R C -1.336 174.594 176.300 -0.616 0.000 1.568 227 R CA 0.287 55.643 56.100 -1.240 0.000 1.322 227 R CB -0.720 28.573 30.300 -1.678 0.000 1.280 227 R HN 0.777 nan 8.270 nan 0.000 0.667 228 R N 0.155 120.430 120.500 -0.374 0.000 2.644 228 R HA 0.146 4.485 4.340 -0.000 0.000 0.257 228 R C -0.975 175.249 176.300 -0.126 0.000 1.082 228 R CA -0.361 55.606 56.100 -0.221 0.000 0.927 228 R CB 1.246 31.441 30.300 -0.175 0.000 1.258 228 R HN 0.435 nan 8.270 nan 0.000 0.459 229 T N 0.000 114.500 114.554 -0.090 0.000 3.816 229 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 229 T CA 0.000 62.072 62.100 -0.046 0.000 1.349 229 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 229 T HN 0.000 nan 8.240 nan 0.000 0.658