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 2noe_1_A DATA FIRST_RESID 9 DATA SEQUENCE SEFGHRTLAS TPALWASIPC PRSELRLDLV LPSAQSFRWR EQSPAHWSGV DATA SEQUENCE LADQVWTLTQ TEEQLHCTVY RXXXSQASRP TPDELEAVRK YFQLDVTLAQ DATA SEQUENCE LYHHWGSVDS HFQEVAQKFQ GVRLLRQDPI ECLFSFICSS NNNIARITGM DATA SEQUENCE VERLCQAFGP RLIQLDDVTY HGFPSLQALA GPEVEAHLRK LGLGYRARYV DATA SEQUENCE SASARAILEE QGGLAWLQQL RESSYEEAHK ALCILPGVGT QVADCICLMA DATA SEQUENCE LDKPQAVPVD VHMWHIAQRD YSWHPTTSQA KGPSPQTNKE LGNFFRSLWG DATA SEQUENCE PYAGWAQAVL FSADLRQ 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.546 174.600 -0.089 0.000 1.055 9 S CA 0.000 58.203 58.200 0.005 0.000 1.107 9 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 10 E N 0.708 120.730 120.200 -0.296 0.000 2.442 10 E HA 0.374 4.721 4.350 -0.005 0.000 0.195 10 E C -0.107 176.123 176.600 -0.617 0.000 1.030 10 E CA 0.487 56.566 56.400 -0.535 0.000 0.869 10 E CB 0.058 29.259 29.700 -0.831 0.000 0.857 10 E HN 0.595 nan 8.360 nan 0.000 0.505 11 F N -0.127 119.843 119.950 0.034 0.000 2.613 11 F HA 0.673 5.197 4.527 -0.004 0.000 0.342 11 F C 1.241 177.065 175.800 0.040 0.000 1.066 11 F CA -0.640 57.376 58.000 0.026 0.000 1.002 11 F CB 0.968 39.976 39.000 0.013 0.000 1.319 11 F HN 0.028 nan 8.300 nan 0.000 0.495 12 G N -0.010 108.925 108.800 0.224 0.000 2.828 12 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.463 12 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.463 12 G C -1.289 173.672 174.900 0.102 0.000 1.394 12 G CA -1.038 44.146 45.100 0.140 0.000 0.862 12 G HN 0.905 nan 8.290 nan 0.000 0.540 13 H N 0.685 119.832 119.070 0.128 0.000 2.848 13 H HA 0.451 5.004 4.556 -0.005 0.000 0.341 13 H C 1.486 176.956 175.328 0.237 0.000 1.060 13 H CA 0.520 56.672 56.048 0.173 0.000 1.444 13 H CB 0.474 30.326 29.762 0.151 0.000 1.446 13 H HN 0.614 nan 8.280 nan 0.000 0.583 14 R N 1.200 121.978 120.500 0.463 0.000 2.637 14 R HA 0.343 4.680 4.340 -0.005 0.000 0.269 14 R C 0.001 176.622 176.300 0.535 0.000 1.089 14 R CA -0.280 56.069 56.100 0.416 0.000 1.177 14 R CB 0.647 31.135 30.300 0.314 0.000 1.091 14 R HN 0.777 nan 8.270 nan 0.000 0.540 15 T N -1.560 113.263 114.554 0.448 0.000 2.906 15 T HA 0.207 4.554 4.350 -0.005 0.000 0.295 15 T C 0.530 175.307 174.700 0.130 0.000 1.075 15 T CA -0.979 61.211 62.100 0.150 0.000 1.005 15 T CB 1.358 70.088 68.868 -0.229 0.000 1.136 15 T HN 0.367 nan 8.240 nan 0.000 0.498 16 L N 1.723 122.746 121.223 -0.333 0.000 2.083 16 L HA 0.139 4.476 4.340 -0.005 0.000 0.209 16 L C 2.636 179.259 176.870 -0.411 0.000 1.083 16 L CA 2.529 56.759 54.840 -1.015 0.000 0.752 16 L CB -1.377 40.083 42.059 -0.998 0.000 0.899 16 L HN 0.955 nan 8.230 nan 0.000 0.433 17 A N -0.996 121.706 122.820 -0.196 0.000 1.873 17 A HA -0.193 4.124 4.320 -0.005 0.000 0.215 17 A C 2.492 180.051 177.584 -0.041 0.000 1.186 17 A CA 2.095 54.068 52.037 -0.108 0.000 0.616 17 A CB -1.129 17.828 19.000 -0.073 0.000 0.823 17 A HN 0.638 nan 8.150 nan 0.000 0.442 18 S N -0.257 115.446 115.700 0.005 0.000 2.355 18 S HA -0.094 4.373 4.470 -0.005 0.000 0.222 18 S C 1.284 175.930 174.600 0.078 0.000 1.031 18 S CA 1.664 59.891 58.200 0.044 0.000 0.993 18 S CB -1.068 62.169 63.200 0.062 0.000 0.859 18 S HN 0.859 nan 8.310 nan 0.000 0.453 19 T N -1.568 113.085 114.554 0.165 0.000 3.350 19 T HA 0.539 4.886 4.350 -0.005 0.000 0.246 19 T C -2.143 172.716 174.700 0.265 0.000 1.284 19 T CA -1.604 60.608 62.100 0.186 0.000 1.329 19 T CB 0.864 69.843 68.868 0.185 0.000 1.033 19 T HN 0.037 nan 8.240 nan 0.000 0.632 20 P HA -0.246 nan 4.420 nan 0.000 0.219 20 P C 1.820 179.227 177.300 0.178 0.000 1.161 20 P CA 1.967 65.132 63.100 0.107 0.000 0.909 20 P CB -0.127 31.588 31.700 0.026 0.000 0.793 21 A N -1.452 121.438 122.820 0.118 0.000 2.125 21 A HA -0.116 4.201 4.320 -0.005 0.000 0.219 21 A C 1.936 179.572 177.584 0.085 0.000 1.156 21 A CA 1.184 53.272 52.037 0.086 0.000 0.671 21 A CB -1.373 17.650 19.000 0.038 0.000 0.794 21 A HN 0.189 nan 8.150 nan 0.000 0.459 22 L N -2.334 118.959 121.223 0.117 0.000 2.592 22 L HA 0.118 4.455 4.340 -0.005 0.000 0.227 22 L C -0.080 176.729 176.870 -0.101 0.000 1.127 22 L CA -0.513 54.301 54.840 -0.043 0.000 0.884 22 L CB -0.042 41.911 42.059 -0.177 0.000 1.065 22 L HN 0.464 nan 8.230 nan 0.000 0.457 23 W N 0.358 121.658 121.300 0.001 0.000 2.570 23 W HA 0.640 5.296 4.660 -0.006 0.000 0.337 23 W C 0.020 176.593 176.519 0.090 0.000 1.067 23 W CA -0.512 56.869 57.345 0.059 0.000 1.229 23 W CB 1.271 30.782 29.460 0.085 0.000 1.355 23 W HN -0.229 nan 8.180 nan 0.000 0.555 24 A N 1.764 124.794 122.820 0.349 0.000 2.401 24 A HA 0.841 5.158 4.320 -0.005 0.000 0.310 24 A C -0.502 177.248 177.584 0.277 0.000 1.075 24 A CA -0.680 51.508 52.037 0.251 0.000 0.746 24 A CB 1.060 20.163 19.000 0.171 0.000 1.277 24 A HN 0.557 nan 8.150 nan 0.000 0.425 25 S N 0.568 116.376 115.700 0.180 0.000 2.664 25 S HA 0.860 5.327 4.470 -0.005 0.000 0.304 25 S C -0.550 174.051 174.600 0.003 0.000 1.099 25 S CA -0.578 57.652 58.200 0.050 0.000 1.003 25 S CB 1.145 64.318 63.200 -0.046 0.000 1.092 25 S HN 0.573 nan 8.310 nan 0.000 0.525 26 I N 1.343 121.870 120.570 -0.071 0.000 2.478 26 I HA 0.362 4.529 4.170 -0.005 0.000 0.287 26 I C -2.801 173.254 176.117 -0.104 0.000 1.042 26 I CA -2.603 58.661 61.300 -0.060 0.000 1.067 26 I CB 2.544 40.511 38.000 -0.054 0.000 1.233 26 I HN 0.396 nan 8.210 nan 0.000 0.431 27 P HA -0.006 nan 4.420 nan 0.000 0.261 27 P C -0.915 176.326 177.300 -0.099 0.000 1.203 27 P CA 0.114 63.164 63.100 -0.084 0.000 0.767 27 P CB 0.187 31.853 31.700 -0.056 0.000 0.785 28 C N 7.127 126.354 119.300 -0.121 0.000 3.029 28 C HA 0.354 4.812 4.460 -0.005 0.000 0.396 28 C C -2.792 172.119 174.990 -0.131 0.000 1.072 28 C CA -1.786 57.153 59.018 -0.131 0.000 1.269 28 C CB 0.975 28.612 27.740 -0.171 0.000 1.684 28 C HN 0.450 nan 8.230 nan 0.000 0.510 29 P HA 0.270 nan 4.420 nan 0.000 0.278 29 P C 0.354 177.587 177.300 -0.113 0.000 1.238 29 P CA 0.015 63.054 63.100 -0.102 0.000 0.794 29 P CB 0.862 32.508 31.700 -0.090 0.000 0.955 30 R N 0.978 121.418 120.500 -0.100 0.000 2.249 30 R HA -0.088 4.249 4.340 -0.005 0.000 0.230 30 R C 2.105 178.339 176.300 -0.110 0.000 1.121 30 R CA 1.754 57.794 56.100 -0.100 0.000 0.997 30 R CB -0.528 29.727 30.300 -0.076 0.000 0.867 30 R HN 0.611 nan 8.270 nan 0.000 0.465 31 S N 0.166 115.796 115.700 -0.117 0.000 2.461 31 S HA -0.018 4.449 4.470 -0.005 0.000 0.228 31 S C 1.512 175.997 174.600 -0.192 0.000 1.005 31 S CA 0.532 58.642 58.200 -0.150 0.000 0.942 31 S CB 0.218 63.339 63.200 -0.132 0.000 0.776 31 S HN 0.187 nan 8.310 nan 0.000 0.514 32 E N 0.218 120.328 120.200 -0.151 0.000 2.364 32 E HA 0.382 4.729 4.350 -0.005 0.000 0.196 32 E C -0.260 176.271 176.600 -0.115 0.000 0.990 32 E CA 0.155 56.474 56.400 -0.135 0.000 0.886 32 E CB 0.574 30.208 29.700 -0.111 0.000 0.866 32 E HN 0.486 nan 8.360 nan 0.000 0.493 33 L N 0.382 121.523 121.223 -0.136 0.000 2.641 33 L HA 0.340 4.677 4.340 -0.005 0.000 0.261 33 L C -1.758 175.019 176.870 -0.155 0.000 0.926 33 L CA -0.242 54.506 54.840 -0.153 0.000 0.917 33 L CB 1.669 43.579 42.059 -0.249 0.000 1.361 33 L HN -0.320 nan 8.230 nan 0.000 0.417 34 R N 5.672 126.097 120.500 -0.126 0.000 2.352 34 R HA 0.414 4.751 4.340 -0.005 0.000 0.304 34 R C 0.772 176.973 176.300 -0.164 0.000 1.104 34 R CA -0.499 55.537 56.100 -0.107 0.000 0.991 34 R CB 1.220 31.494 30.300 -0.044 0.000 1.140 34 R HN 0.872 nan 8.270 nan 0.000 0.540 35 L N 1.308 122.390 121.223 -0.235 0.000 2.051 35 L HA -0.295 4.042 4.340 -0.005 0.000 0.214 35 L C 1.898 178.412 176.870 -0.593 0.000 1.076 35 L CA 1.892 56.472 54.840 -0.433 0.000 0.758 35 L CB -0.231 41.562 42.059 -0.443 0.000 0.890 35 L HN 0.556 nan 8.230 nan 0.000 0.433 36 D N -0.034 120.210 120.400 -0.261 0.000 2.350 36 D HA -0.177 4.460 4.640 -0.005 0.000 0.216 36 D C 1.835 178.086 176.300 -0.083 0.000 0.968 36 D CA 1.045 55.001 54.000 -0.074 0.000 0.894 36 D CB -0.102 40.848 40.800 0.250 0.000 0.909 36 D HN 0.412 nan 8.370 nan 0.000 0.520 37 L N -0.204 120.959 121.223 -0.100 0.000 2.664 37 L HA 0.133 4.471 4.340 -0.005 0.000 0.233 37 L C 1.929 178.747 176.870 -0.087 0.000 1.113 37 L CA -0.093 54.733 54.840 -0.024 0.000 0.896 37 L CB 0.789 42.892 42.059 0.074 0.000 1.163 37 L HN -0.101 nan 8.230 nan 0.000 0.497 38 V N -0.597 119.204 119.914 -0.189 0.000 2.721 38 V HA -0.021 4.097 4.120 -0.005 0.000 0.236 38 V C 2.116 178.048 176.094 -0.269 0.000 1.116 38 V CA 0.445 62.626 62.300 -0.198 0.000 1.148 38 V CB 0.141 31.860 31.823 -0.173 0.000 0.886 38 V HN 0.190 nan 8.190 nan 0.000 0.490 39 L N 1.425 122.386 121.223 -0.437 0.000 2.079 39 L HA -0.060 4.277 4.340 -0.005 0.000 0.210 39 L C -0.459 176.299 176.870 -0.187 0.000 1.081 39 L CA 1.586 56.175 54.840 -0.418 0.000 0.752 39 L CB -1.486 40.142 42.059 -0.719 0.000 0.896 39 L HN 0.434 nan 8.230 nan 0.000 0.433 40 P HA 0.117 nan 4.420 nan 0.000 0.269 40 P C 0.356 177.657 177.300 0.002 0.000 1.478 40 P CA 0.282 63.409 63.100 0.045 0.000 1.045 40 P CB 0.612 32.448 31.700 0.226 0.000 1.512 41 S N 0.659 116.320 115.700 -0.066 0.000 2.622 41 S HA 0.426 4.894 4.470 -0.005 0.000 0.236 41 S C 1.049 175.655 174.600 0.010 0.000 0.956 41 S CA 0.271 58.458 58.200 -0.022 0.000 0.971 41 S CB -0.598 62.590 63.200 -0.020 0.000 0.782 41 S HN 0.336 nan 8.310 nan 0.000 0.468 42 A N 0.639 123.344 122.820 -0.192 0.000 2.930 42 A HA -0.247 4.070 4.320 -0.005 0.000 0.273 42 A C 1.171 178.525 177.584 -0.382 0.000 1.435 42 A CA 1.219 52.960 52.037 -0.493 0.000 0.780 42 A CB -2.188 16.861 19.000 0.082 0.000 1.034 42 A HN 0.564 nan 8.150 nan 0.000 0.562 43 Q N -0.634 118.972 119.800 -0.323 0.000 2.389 43 Q HA 0.245 4.582 4.340 -0.005 0.000 0.201 43 Q C 1.145 177.061 176.000 -0.140 0.000 0.956 43 Q CA 0.985 56.731 55.803 -0.095 0.000 0.871 43 Q CB 0.325 28.963 28.738 -0.166 0.000 0.990 43 Q HN 0.987 nan 8.270 nan 0.000 0.554 44 S N -0.770 114.806 115.700 -0.207 0.000 2.472 44 S HA 0.357 4.824 4.470 -0.005 0.000 0.303 44 S C -0.476 174.021 174.600 -0.172 0.000 1.099 44 S CA -0.663 57.515 58.200 -0.037 0.000 1.077 44 S CB 0.530 63.896 63.200 0.278 0.000 1.031 44 S HN 0.206 nan 8.310 nan 0.000 0.487 45 F N 2.685 122.698 119.950 0.105 0.000 2.641 45 F HA 0.423 4.948 4.527 -0.005 0.000 0.302 45 F C 1.865 177.758 175.800 0.155 0.000 1.098 45 F CA -0.390 57.678 58.000 0.113 0.000 1.318 45 F CB 0.346 39.362 39.000 0.027 0.000 1.035 45 F HN 0.454 nan 8.300 nan 0.000 0.551 46 R N -1.005 119.668 120.500 0.289 0.000 2.507 46 R HA 0.108 4.445 4.340 -0.005 0.000 0.298 46 R C -1.055 175.223 176.300 -0.036 0.000 0.999 46 R CA -0.043 56.133 56.100 0.127 0.000 1.082 46 R CB 0.006 30.335 30.300 0.049 0.000 1.246 46 R HN 0.179 nan 8.270 nan 0.000 0.553 47 W N 1.120 122.589 121.300 0.281 0.000 2.551 47 W HA 0.432 5.089 4.660 -0.005 0.000 0.330 47 W C 0.399 177.186 176.519 0.448 0.000 1.063 47 W CA -0.590 56.981 57.345 0.377 0.000 1.222 47 W CB 1.116 30.799 29.460 0.372 0.000 1.349 47 W HN -0.371 nan 8.180 nan 0.000 0.536 48 R N 1.565 122.437 120.500 0.619 0.000 2.628 48 R HA 0.168 4.505 4.340 -0.005 0.000 0.288 48 R C -0.863 175.537 176.300 0.167 0.000 0.980 48 R CA -1.149 55.172 56.100 0.369 0.000 0.891 48 R CB 2.020 32.436 30.300 0.193 0.000 1.188 48 R HN 0.632 nan 8.270 nan 0.000 0.450 49 E N 3.174 123.210 120.200 -0.275 0.000 1.892 49 E HA -0.007 4.340 4.350 -0.005 0.000 0.271 49 E C 0.378 176.793 176.600 -0.309 0.000 1.146 49 E CA -0.138 55.840 56.400 -0.703 0.000 1.096 49 E CB 0.473 29.437 29.700 -1.227 0.000 1.155 49 E HN 0.257 nan 8.360 nan 0.000 0.458 50 Q N 0.349 120.032 119.800 -0.195 0.000 2.135 50 Q HA -0.105 4.232 4.340 -0.005 0.000 0.204 50 Q C 0.763 176.659 176.000 -0.174 0.000 0.981 50 Q CA 1.077 56.735 55.803 -0.242 0.000 0.856 50 Q CB -0.008 28.392 28.738 -0.563 0.000 0.902 50 Q HN 0.453 nan 8.270 nan 0.000 0.425 51 S N -0.212 115.411 115.700 -0.128 0.000 2.548 51 S HA 0.524 4.991 4.470 -0.005 0.000 0.286 51 S C -2.838 171.719 174.600 -0.071 0.000 1.098 51 S CA -1.812 56.327 58.200 -0.103 0.000 0.930 51 S CB 2.692 65.806 63.200 -0.142 0.000 1.070 51 S HN -0.138 nan 8.310 nan 0.000 0.480 52 P HA 0.064 nan 4.420 nan 0.000 0.259 52 P C 0.837 178.212 177.300 0.126 0.000 1.155 52 P CA 1.708 64.806 63.100 -0.004 0.000 0.759 52 P CB 0.093 31.800 31.700 0.010 0.000 0.753 53 A N 2.319 125.158 122.820 0.032 0.000 3.132 53 A HA -0.241 4.076 4.320 -0.005 0.000 0.266 53 A C -0.107 177.524 177.584 0.078 0.000 1.216 53 A CA 1.292 53.390 52.037 0.102 0.000 0.985 53 A CB -2.950 16.117 19.000 0.112 0.000 1.102 53 A HN 0.767 nan 8.150 nan 0.000 0.833 54 H N -1.960 117.056 119.070 -0.090 0.000 2.539 54 H HA 0.553 5.107 4.556 -0.004 0.000 0.332 54 H C -0.628 174.692 175.328 -0.012 0.000 1.031 54 H CA -0.208 55.906 56.048 0.111 0.000 1.206 54 H CB 0.528 30.402 29.762 0.186 0.000 1.446 54 H HN 0.457 nan 8.280 nan 0.000 0.496 55 W N 2.387 123.928 121.300 0.401 0.000 2.475 55 W HA 0.540 5.198 4.660 -0.004 0.000 0.317 55 W C -0.267 176.648 176.519 0.660 0.000 1.046 55 W CA -0.717 56.908 57.345 0.467 0.000 1.215 55 W CB 1.411 31.105 29.460 0.389 0.000 1.335 55 W HN 0.532 nan 8.180 nan 0.000 0.471 56 S N 1.987 118.157 115.700 0.782 0.000 2.536 56 S HA 1.008 5.475 4.470 -0.005 0.000 0.298 56 S C -0.272 174.506 174.600 0.297 0.000 1.083 56 S CA -0.538 58.036 58.200 0.623 0.000 0.995 56 S CB 2.331 65.801 63.200 0.450 0.000 1.058 56 S HN 0.949 nan 8.310 nan 0.000 0.488 57 G N 0.059 108.704 108.800 -0.258 0.000 2.430 57 G HA2 0.476 4.433 3.960 -0.005 0.000 0.300 57 G HA3 0.476 4.433 3.960 -0.005 0.000 0.300 57 G C -1.842 172.668 174.900 -0.649 0.000 1.330 57 G CA -0.550 44.058 45.100 -0.820 0.000 0.813 57 G HN 0.968 nan 8.290 nan 0.000 0.487 58 V N 0.710 120.327 119.914 -0.495 0.000 2.432 58 V HA 0.685 4.802 4.120 -0.005 0.000 0.275 58 V C -0.449 175.550 176.094 -0.158 0.000 1.043 58 V CA -0.445 61.753 62.300 -0.170 0.000 0.925 58 V CB 1.044 32.854 31.823 -0.020 0.000 0.985 58 V HN 0.982 nan 8.190 nan 0.000 0.466 59 L N 5.012 126.246 121.223 0.018 0.000 2.528 59 L HA 0.823 5.161 4.340 -0.005 0.000 0.267 59 L C 0.158 177.059 176.870 0.053 0.000 0.961 59 L CA -0.085 54.673 54.840 -0.137 0.000 0.866 59 L CB 1.144 42.984 42.059 -0.365 0.000 1.248 59 L HN 1.171 nan 8.230 nan 0.000 0.404 60 A N 3.435 126.259 122.820 0.006 0.000 2.846 60 A HA -0.114 4.203 4.320 -0.005 0.000 0.287 60 A C 0.747 178.410 177.584 0.133 0.000 1.469 60 A CA 1.046 53.137 52.037 0.090 0.000 0.757 60 A CB -2.302 16.778 19.000 0.134 0.000 1.033 60 A HN 1.198 nan 8.150 nan 0.000 0.516 61 D N -1.988 118.474 120.400 0.105 0.000 3.012 61 D HA -0.190 4.447 4.640 -0.005 0.000 0.222 61 D C 0.231 176.582 176.300 0.085 0.000 1.167 61 D CA 2.130 56.186 54.000 0.093 0.000 0.854 61 D CB -1.057 39.791 40.800 0.080 0.000 1.107 61 D HN 1.018 nan 8.370 nan 0.000 0.421 62 Q N -0.877 119.001 119.800 0.130 0.000 2.456 62 Q HA 0.616 4.953 4.340 -0.005 0.000 0.283 62 Q C -0.392 175.657 176.000 0.082 0.000 1.084 62 Q CA -0.950 54.886 55.803 0.056 0.000 0.801 62 Q CB 2.683 31.415 28.738 -0.010 0.000 1.434 62 Q HN -0.079 nan 8.270 nan 0.000 0.419 63 V N 1.124 120.991 119.914 -0.077 0.000 2.546 63 V HA 0.347 4.464 4.120 -0.005 0.000 0.284 63 V C -0.982 175.131 176.094 0.031 0.000 1.050 63 V CA -0.117 62.093 62.300 -0.149 0.000 0.981 63 V CB 0.185 31.688 31.823 -0.534 0.000 0.990 63 V HN 0.603 nan 8.190 nan 0.000 0.474 64 W N 1.585 122.910 121.300 0.042 0.000 2.975 64 W HA 0.700 5.357 4.660 -0.005 0.000 0.342 64 W C -0.246 176.494 176.519 0.370 0.000 1.168 64 W CA -0.537 56.948 57.345 0.233 0.000 1.141 64 W CB 1.922 31.548 29.460 0.276 0.000 1.445 64 W HN 0.340 nan 8.180 nan 0.000 0.560 65 T N 2.706 117.648 114.554 0.646 0.000 2.881 65 T HA 0.716 5.063 4.350 -0.005 0.000 0.290 65 T C -0.962 174.119 174.700 0.636 0.000 1.000 65 T CA -0.641 61.842 62.100 0.639 0.000 0.978 65 T CB 0.702 69.911 68.868 0.569 0.000 0.997 65 T HN 0.147 nan 8.240 nan 0.000 0.443 66 L N 1.980 123.622 121.223 0.698 0.000 2.381 66 L HA 0.889 5.226 4.340 -0.005 0.000 0.268 66 L C 0.008 177.166 176.870 0.480 0.000 0.997 66 L CA -0.775 54.404 54.840 0.564 0.000 0.818 66 L CB 2.446 44.705 42.059 0.333 0.000 1.310 66 L HN 0.586 nan 8.230 nan 0.000 0.416 67 T N 1.158 115.905 114.554 0.322 0.000 2.853 67 T HA 0.493 4.840 4.350 -0.005 0.000 0.311 67 T C -1.943 172.790 174.700 0.055 0.000 1.307 67 T CA -0.549 61.571 62.100 0.034 0.000 1.019 67 T CB 1.957 70.493 68.868 -0.552 0.000 1.264 67 T HN 0.747 nan 8.240 nan 0.000 0.497 68 Q N 1.041 120.850 119.800 0.015 0.000 2.421 68 Q HA 0.770 5.108 4.340 -0.005 0.000 0.280 68 Q C -0.745 175.280 176.000 0.042 0.000 1.085 68 Q CA -0.992 54.825 55.803 0.023 0.000 0.807 68 Q CB 1.966 30.666 28.738 -0.064 0.000 1.405 68 Q HN 0.691 nan 8.270 nan 0.000 0.419 69 T N -1.898 112.690 114.554 0.056 0.000 2.876 69 T HA 0.253 4.600 4.350 -0.005 0.000 0.277 69 T C 0.788 175.480 174.700 -0.014 0.000 0.997 69 T CA -0.291 61.837 62.100 0.047 0.000 0.966 69 T CB 1.085 70.033 68.868 0.135 0.000 1.312 69 T HN 0.725 nan 8.240 nan 0.000 0.598 70 E N 0.229 120.421 120.200 -0.015 0.000 2.153 70 E HA -0.117 4.230 4.350 -0.005 0.000 0.194 70 E C 1.494 178.063 176.600 -0.053 0.000 0.988 70 E CA 1.407 57.786 56.400 -0.034 0.000 0.811 70 E CB -0.061 29.623 29.700 -0.027 0.000 0.746 70 E HN 0.625 nan 8.360 nan 0.000 0.466 71 E N -0.610 119.558 120.200 -0.053 0.000 2.601 71 E HA 0.136 4.483 4.350 -0.005 0.000 0.219 71 E C -0.244 176.291 176.600 -0.108 0.000 0.964 71 E CA 0.015 56.372 56.400 -0.071 0.000 1.050 71 E CB 0.834 30.503 29.700 -0.052 0.000 1.068 71 E HN 0.173 nan 8.360 nan 0.000 0.496 72 Q N 0.556 120.268 119.800 -0.148 0.000 2.397 72 Q HA 0.396 4.733 4.340 -0.005 0.000 0.275 72 Q C -0.858 174.913 176.000 -0.382 0.000 1.090 72 Q CA -0.941 54.688 55.803 -0.290 0.000 0.809 72 Q CB 2.768 31.256 28.738 -0.417 0.000 1.362 72 Q HN 0.007 nan 8.270 nan 0.000 0.431 73 L N 3.058 124.061 121.223 -0.367 0.000 2.277 73 L HA 0.337 4.674 4.340 -0.005 0.000 0.284 73 L C -0.916 175.806 176.870 -0.246 0.000 1.028 73 L CA -0.146 54.529 54.840 -0.276 0.000 0.835 73 L CB 0.358 42.267 42.059 -0.250 0.000 1.215 73 L HN 0.447 nan 8.230 nan 0.000 0.425 74 H N 4.280 123.399 119.070 0.083 0.000 2.620 74 H HA 0.394 4.947 4.556 -0.004 0.000 0.313 74 H C -0.654 174.990 175.328 0.526 0.000 1.075 74 H CA -0.329 55.875 56.048 0.260 0.000 1.397 74 H CB 1.074 30.900 29.762 0.107 0.000 1.446 74 H HN 0.645 nan 8.280 nan 0.000 0.493 75 C N 2.231 121.912 119.300 0.636 0.000 2.634 75 C HA 0.569 5.026 4.460 -0.005 0.000 0.313 75 C C 0.662 175.775 174.990 0.206 0.000 1.198 75 C CA -0.672 58.651 59.018 0.508 0.000 1.605 75 C CB 1.870 29.879 27.740 0.448 0.000 2.196 75 C HN 0.833 nan 8.230 nan 0.000 0.486 76 T N 0.911 115.374 114.554 -0.152 0.000 2.956 76 T HA 0.655 5.002 4.350 -0.005 0.000 0.312 76 T C -1.652 172.641 174.700 -0.678 0.000 1.151 76 T CA -0.268 61.405 62.100 -0.712 0.000 1.024 76 T CB 1.489 69.321 68.868 -1.726 0.000 1.140 76 T HN 0.754 nan 8.240 nan 0.000 0.473 77 V N 5.346 124.688 119.914 -0.953 0.000 2.769 77 V HA 0.751 4.868 4.120 -0.005 0.000 0.312 77 V C -1.828 173.745 176.094 -0.870 0.000 1.061 77 V CA -0.716 60.899 62.300 -1.142 0.000 0.931 77 V CB 1.803 32.644 31.823 -1.637 0.000 1.010 77 V HN 0.939 nan 8.190 nan 0.000 0.433 78 Y N 5.738 125.722 120.300 -0.527 0.000 2.464 78 Y HA 0.615 5.163 4.550 -0.004 0.000 0.326 78 Y C 0.688 176.407 175.900 -0.303 0.000 0.969 78 Y CA -0.721 57.170 58.100 -0.349 0.000 1.270 78 Y CB 0.801 39.084 38.460 -0.296 0.000 1.103 78 Y HN 0.517 nan 8.280 nan 0.000 0.491 84 Q N -0.041 119.724 119.800 -0.058 0.000 2.371 84 Q HA 0.478 4.815 4.340 -0.005 0.000 0.236 84 Q C -0.228 175.720 176.000 -0.086 0.000 0.656 84 Q CA 0.055 55.821 55.803 -0.062 0.000 0.689 84 Q CB -1.705 27.003 28.738 -0.050 0.000 0.492 84 Q HN 2.434 nan 8.270 nan 0.000 0.392 85 A N 1.712 124.471 122.820 -0.102 0.000 2.592 85 A HA 0.514 4.831 4.320 -0.005 0.000 0.250 85 A C 0.954 178.459 177.584 -0.132 0.000 1.017 85 A CA 1.254 53.207 52.037 -0.140 0.000 0.794 85 A CB -0.503 18.412 19.000 -0.142 0.000 0.917 85 A HN 2.425 nan 8.150 nan 0.000 0.515 86 S N 0.890 116.493 115.700 -0.162 0.000 2.607 86 S HA 0.882 5.349 4.470 -0.005 0.000 0.273 86 S C 0.039 174.539 174.600 -0.166 0.000 1.148 86 S CA -0.160 57.962 58.200 -0.131 0.000 0.833 86 S CB 1.227 64.368 63.200 -0.098 0.000 1.130 86 S HN 1.894 nan 8.310 nan 0.000 0.470 87 R N 0.413 120.847 120.500 -0.110 0.000 2.694 87 R HA 0.689 5.026 4.340 -0.005 0.000 0.268 87 R C -2.865 173.373 176.300 -0.103 0.000 1.061 87 R CA -1.218 54.824 56.100 -0.098 0.000 1.133 87 R CB -1.823 28.470 30.300 -0.013 0.000 1.020 87 R HN 0.715 nan 8.270 nan 0.000 0.475 88 P HA 0.127 nan 4.420 nan 0.000 0.270 88 P C -0.072 177.246 177.300 0.029 0.000 1.223 88 P CA 0.102 63.171 63.100 -0.052 0.000 0.785 88 P CB 0.836 32.593 31.700 0.095 0.000 0.923 89 T N -1.307 113.276 114.554 0.048 0.000 2.944 89 T HA 0.375 4.722 4.350 -0.005 0.000 0.284 89 T C -2.019 172.737 174.700 0.094 0.000 1.010 89 T CA -2.135 59.999 62.100 0.056 0.000 1.025 89 T CB 0.810 69.699 68.868 0.036 0.000 1.079 89 T HN 0.089 nan 8.240 nan 0.000 0.516 90 P HA -0.087 nan 4.420 nan 0.000 0.216 90 P C 0.846 178.196 177.300 0.084 0.000 1.150 90 P CA 1.068 64.213 63.100 0.073 0.000 0.843 90 P CB 0.008 31.739 31.700 0.051 0.000 0.787 91 D N -0.730 119.718 120.400 0.080 0.000 2.084 91 D HA -0.155 4.482 4.640 -0.005 0.000 0.194 91 D C 1.919 178.293 176.300 0.124 0.000 0.990 91 D CA 1.173 55.224 54.000 0.084 0.000 0.826 91 D CB -0.548 40.293 40.800 0.070 0.000 0.971 91 D HN 0.261 nan 8.370 nan 0.000 0.453 92 E N -0.427 119.875 120.200 0.169 0.000 2.153 92 E HA -0.153 4.194 4.350 -0.005 0.000 0.194 92 E C 1.914 178.719 176.600 0.342 0.000 0.988 92 E CA 0.277 56.860 56.400 0.304 0.000 0.811 92 E CB 0.003 29.902 29.700 0.332 0.000 0.746 92 E HN 0.117 nan 8.360 nan 0.000 0.466 93 L N 1.217 122.594 121.223 0.256 0.000 2.141 93 L HA -0.152 4.185 4.340 -0.005 0.000 0.209 93 L C 2.096 179.009 176.870 0.073 0.000 1.094 93 L CA 1.560 56.500 54.840 0.167 0.000 0.763 93 L CB -0.278 41.867 42.059 0.144 0.000 0.908 93 L HN 0.021 nan 8.230 nan 0.000 0.437 94 E N -0.636 119.613 120.200 0.083 0.000 2.150 94 E HA -0.131 4.216 4.350 -0.005 0.000 0.193 94 E C 2.237 178.868 176.600 0.052 0.000 0.985 94 E CA 1.068 57.505 56.400 0.061 0.000 0.814 94 E CB -0.138 29.600 29.700 0.062 0.000 0.752 94 E HN 0.477 nan 8.360 nan 0.000 0.466 95 A N 0.771 123.623 122.820 0.053 0.000 1.908 95 A HA -0.168 4.149 4.320 -0.005 0.000 0.218 95 A C 2.576 180.137 177.584 -0.038 0.000 1.181 95 A CA 1.641 53.693 52.037 0.025 0.000 0.627 95 A CB -0.629 18.408 19.000 0.061 0.000 0.818 95 A HN 0.152 nan 8.150 nan 0.000 0.445 96 V N -0.227 119.609 119.914 -0.131 0.000 2.307 96 V HA -0.248 3.869 4.120 -0.005 0.000 0.245 96 V C 2.581 178.771 176.094 0.161 0.000 1.045 96 V CA 2.130 64.383 62.300 -0.077 0.000 1.024 96 V CB -0.859 30.843 31.823 -0.203 0.000 0.651 96 V HN 0.514 nan 8.190 nan 0.000 0.449 97 R N 0.193 120.748 120.500 0.092 0.000 2.091 97 R HA -0.192 4.145 4.340 -0.005 0.000 0.238 97 R C 2.500 178.876 176.300 0.126 0.000 1.136 97 R CA 1.558 57.722 56.100 0.107 0.000 0.959 97 R CB -0.374 29.961 30.300 0.058 0.000 0.856 97 R HN 0.350 nan 8.270 nan 0.000 0.437 98 K N 0.264 120.725 120.400 0.101 0.000 2.097 98 K HA -0.177 4.140 4.320 -0.005 0.000 0.205 98 K C 1.889 178.545 176.600 0.093 0.000 1.050 98 K CA 1.306 57.648 56.287 0.090 0.000 0.938 98 K CB -0.264 32.282 32.500 0.077 0.000 0.718 98 K HN 0.166 nan 8.250 nan 0.000 0.442 99 Y N 0.383 120.639 120.300 -0.074 0.000 2.181 99 Y HA -0.133 4.414 4.550 -0.006 0.000 0.288 99 Y C 1.297 176.998 175.900 -0.330 0.000 1.146 99 Y CA 1.582 59.545 58.100 -0.228 0.000 1.164 99 Y CB -0.314 37.934 38.460 -0.353 0.000 0.982 99 Y HN -0.029 nan 8.280 nan 0.000 0.515 100 F N 0.937 120.831 119.950 -0.093 0.000 2.692 100 F HA 0.141 4.664 4.527 -0.006 0.000 0.303 100 F C 0.623 176.376 175.800 -0.078 0.000 1.114 100 F CA 0.054 57.946 58.000 -0.181 0.000 1.361 100 F CB -0.552 38.364 39.000 -0.139 0.000 1.063 100 F HN -0.043 nan 8.300 nan 0.000 0.550 101 Q N 0.291 120.150 119.800 0.099 0.000 2.406 101 Q HA -0.249 4.088 4.340 -0.005 0.000 0.339 101 Q C 0.984 177.089 176.000 0.175 0.000 1.337 101 Q CA -0.125 55.772 55.803 0.158 0.000 0.985 101 Q CB -1.384 27.512 28.738 0.264 0.000 1.216 101 Q HN 0.389 nan 8.270 nan 0.000 0.415 102 L N 0.184 121.483 121.223 0.126 0.000 2.456 102 L HA -0.110 4.227 4.340 -0.005 0.000 0.224 102 L C 1.620 178.514 176.870 0.040 0.000 1.148 102 L CA 1.667 56.552 54.840 0.076 0.000 0.825 102 L CB -0.110 41.974 42.059 0.042 0.000 0.937 102 L HN 0.261 nan 8.230 nan 0.000 0.450 103 D N -1.261 119.166 120.400 0.044 0.000 2.312 103 D HA -0.021 4.616 4.640 -0.005 0.000 0.211 103 D C 0.542 176.830 176.300 -0.020 0.000 0.964 103 D CA 0.387 54.392 54.000 0.008 0.000 0.877 103 D CB 0.202 41.010 40.800 0.013 0.000 0.924 103 D HN 0.035 nan 8.370 nan 0.000 0.515 104 V N 1.559 121.476 119.914 0.006 0.000 2.408 104 V HA 0.090 4.207 4.120 -0.005 0.000 0.267 104 V C 0.499 176.545 176.094 -0.080 0.000 1.047 104 V CA -0.179 62.075 62.300 -0.077 0.000 0.937 104 V CB 1.266 33.050 31.823 -0.066 0.000 0.999 104 V HN -0.063 nan 8.190 nan 0.000 0.472 105 T N 6.878 121.339 114.554 -0.154 0.000 2.727 105 T HA 0.131 4.478 4.350 -0.005 0.000 0.295 105 T C 0.955 175.553 174.700 -0.170 0.000 0.915 105 T CA -0.153 61.861 62.100 -0.144 0.000 1.066 105 T CB 0.872 69.644 68.868 -0.160 0.000 0.891 105 T HN 0.500 nan 8.240 nan 0.000 0.516 106 L N 4.389 125.550 121.223 -0.104 0.000 2.141 106 L HA 0.091 4.428 4.340 -0.005 0.000 0.209 106 L C 2.438 179.215 176.870 -0.155 0.000 1.094 106 L CA 1.599 56.391 54.840 -0.081 0.000 0.763 106 L CB -0.832 41.203 42.059 -0.040 0.000 0.908 106 L HN 0.740 nan 8.230 nan 0.000 0.437 107 A N -1.302 121.414 122.820 -0.173 0.000 1.933 107 A HA -0.218 4.099 4.320 -0.005 0.000 0.218 107 A C 2.154 179.683 177.584 -0.092 0.000 1.175 107 A CA 1.536 53.493 52.037 -0.134 0.000 0.628 107 A CB -0.441 18.487 19.000 -0.120 0.000 0.814 107 A HN 0.553 nan 8.150 nan 0.000 0.444 108 Q N -0.358 119.339 119.800 -0.171 0.000 2.119 108 Q HA -0.059 4.278 4.340 -0.005 0.000 0.201 108 Q C 2.195 178.018 176.000 -0.295 0.000 0.972 108 Q CA 1.151 56.825 55.803 -0.215 0.000 0.847 108 Q CB -0.368 28.210 28.738 -0.267 0.000 0.903 108 Q HN 0.736 nan 8.270 nan 0.000 0.433 109 L N -0.904 120.037 121.223 -0.469 0.000 2.044 109 L HA -0.178 4.159 4.340 -0.005 0.000 0.205 109 L C 2.352 178.611 176.870 -1.018 0.000 1.075 109 L CA 1.077 55.318 54.840 -0.999 0.000 0.747 109 L CB -0.674 40.613 42.059 -1.287 0.000 0.903 109 L HN 0.130 nan 8.230 nan 0.000 0.435 110 Y N -0.316 119.657 120.300 -0.546 0.000 2.165 110 Y HA -0.320 4.227 4.550 -0.005 0.000 0.286 110 Y C 2.923 178.816 175.900 -0.012 0.000 1.155 110 Y CA 1.723 59.808 58.100 -0.024 0.000 1.164 110 Y CB -0.810 37.767 38.460 0.196 0.000 0.978 110 Y HN 0.258 nan 8.280 nan 0.000 0.513 111 H N -0.920 118.174 119.070 0.040 0.000 2.319 111 H HA -0.246 4.308 4.556 -0.004 0.000 0.299 111 H C 2.246 177.558 175.328 -0.026 0.000 1.092 111 H CA 2.301 58.361 56.048 0.020 0.000 1.302 111 H CB -0.437 29.312 29.762 -0.022 0.000 1.373 111 H HN 0.498 nan 8.280 nan 0.000 0.497 112 H N 0.036 119.049 119.070 -0.095 0.000 2.293 112 H HA -0.152 4.402 4.556 -0.004 0.000 0.300 112 H C 2.207 177.465 175.328 -0.116 0.000 1.082 112 H CA 2.316 58.278 56.048 -0.143 0.000 1.308 112 H CB -0.584 29.018 29.762 -0.268 0.000 1.375 112 H HN 0.316 nan 8.280 nan 0.000 0.495 113 W N 0.696 121.763 121.300 -0.387 0.000 2.338 113 W HA -0.013 4.645 4.660 -0.003 0.000 0.304 113 W C 2.791 179.096 176.519 -0.357 0.000 1.212 113 W CA 1.265 58.248 57.345 -0.604 0.000 1.264 113 W CB -1.360 27.294 29.460 -1.343 0.000 1.142 113 W HN 0.455 nan 8.180 nan 0.000 0.512 114 G N -0.095 108.728 108.800 0.038 0.000 2.450 114 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.220 114 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.220 114 G C 1.708 176.618 174.900 0.016 0.000 1.130 114 G CA 1.393 46.591 45.100 0.163 0.000 0.760 114 G HN 0.242 nan 8.290 nan 0.000 0.557 115 S N -0.238 115.383 115.700 -0.132 0.000 2.383 115 S HA -0.092 4.375 4.470 -0.005 0.000 0.227 115 S C 2.383 176.947 174.600 -0.060 0.000 1.026 115 S CA 1.403 59.522 58.200 -0.135 0.000 0.981 115 S CB -0.051 63.037 63.200 -0.186 0.000 0.818 115 S HN 0.545 nan 8.310 nan 0.000 0.472 116 V N -1.152 118.717 119.914 -0.076 0.000 3.660 116 V HA 0.360 4.477 4.120 -0.005 0.000 0.276 116 V C -0.146 175.999 176.094 0.084 0.000 1.317 116 V CA 0.164 62.455 62.300 -0.016 0.000 1.097 116 V CB 0.085 31.865 31.823 -0.073 0.000 0.863 116 V HN 0.205 nan 8.190 nan 0.000 0.438 117 D N 0.217 120.715 120.400 0.163 0.000 2.336 117 D HA 0.276 4.913 4.640 -0.005 0.000 0.248 117 D C 1.105 177.584 176.300 0.298 0.000 1.326 117 D CA 0.558 54.737 54.000 0.299 0.000 0.973 117 D CB 1.807 42.921 40.800 0.523 0.000 1.255 117 D HN 0.060 nan 8.370 nan 0.000 0.558 118 S N 2.890 118.714 115.700 0.207 0.000 2.374 118 S HA -0.290 4.177 4.470 -0.005 0.000 0.227 118 S C 1.730 176.427 174.600 0.161 0.000 1.037 118 S CA 1.530 59.822 58.200 0.153 0.000 1.024 118 S CB -0.458 62.807 63.200 0.108 0.000 0.861 118 S HN 0.692 nan 8.310 nan 0.000 0.456 119 H N -0.608 118.525 119.070 0.105 0.000 2.389 119 H HA -0.100 4.453 4.556 -0.005 0.000 0.299 119 H C 1.987 177.385 175.328 0.118 0.000 1.081 119 H CA 1.696 57.766 56.048 0.036 0.000 1.345 119 H CB -0.607 29.057 29.762 -0.163 0.000 1.393 119 H HN 0.609 nan 8.280 nan 0.000 0.520 120 F N 1.772 121.812 119.950 0.150 0.000 2.171 120 F HA -0.213 4.311 4.527 -0.005 0.000 0.300 120 F C 2.846 178.621 175.800 -0.043 0.000 1.090 120 F CA 1.848 59.890 58.000 0.071 0.000 1.293 120 F CB -0.224 38.881 39.000 0.176 0.000 1.013 120 F HN 0.206 nan 8.300 nan 0.000 0.486 121 Q N 0.891 120.808 119.800 0.195 0.000 2.045 121 Q HA -0.268 4.069 4.340 -0.005 0.000 0.206 121 Q C 2.056 178.034 176.000 -0.037 0.000 0.991 121 Q CA 2.614 58.486 55.803 0.115 0.000 0.851 121 Q CB -0.392 28.410 28.738 0.106 0.000 0.911 121 Q HN 0.594 nan 8.270 nan 0.000 0.418 122 E N -0.905 119.233 120.200 -0.103 0.000 2.038 122 E HA -0.191 4.156 4.350 -0.005 0.000 0.195 122 E C 2.050 178.554 176.600 -0.160 0.000 1.000 122 E CA 1.672 57.997 56.400 -0.125 0.000 0.803 122 E CB -0.157 29.452 29.700 -0.152 0.000 0.750 122 E HN 0.243 nan 8.360 nan 0.000 0.448 123 V N 1.496 121.224 119.914 -0.310 0.000 2.343 123 V HA -0.249 3.868 4.120 -0.005 0.000 0.247 123 V C 2.370 178.373 176.094 -0.151 0.000 1.051 123 V CA 1.706 63.865 62.300 -0.235 0.000 1.036 123 V CB -0.782 30.784 31.823 -0.428 0.000 0.654 123 V HN 0.319 nan 8.190 nan 0.000 0.451 124 A N -0.898 121.706 122.820 -0.359 0.000 2.024 124 A HA -0.293 4.024 4.320 -0.005 0.000 0.220 124 A C 2.190 179.853 177.584 0.133 0.000 1.164 124 A CA 1.890 53.829 52.037 -0.164 0.000 0.643 124 A CB -0.440 18.487 19.000 -0.121 0.000 0.806 124 A HN 0.644 nan 8.150 nan 0.000 0.451 125 Q N -1.193 118.635 119.800 0.047 0.000 2.172 125 Q HA -0.098 4.239 4.340 -0.005 0.000 0.200 125 Q C 2.401 178.387 176.000 -0.022 0.000 0.964 125 Q CA 1.674 57.499 55.803 0.038 0.000 0.855 125 Q CB -0.172 28.571 28.738 0.008 0.000 0.918 125 Q HN 0.729 nan 8.270 nan 0.000 0.444 126 K N 0.159 120.519 120.400 -0.066 0.000 2.314 126 K HA 0.060 4.377 4.320 -0.005 0.000 0.198 126 K C 0.343 176.605 176.600 -0.564 0.000 1.045 126 K CA 0.581 56.686 56.287 -0.303 0.000 0.988 126 K CB 0.216 32.498 32.500 -0.363 0.000 0.783 126 K HN 0.102 nan 8.250 nan 0.000 0.484 127 F N 1.824 121.776 119.950 0.003 0.000 2.550 127 F HA 0.339 4.863 4.527 -0.005 0.000 0.348 127 F C 0.277 176.170 175.800 0.154 0.000 1.219 127 F CA -0.956 57.065 58.000 0.036 0.000 1.203 127 F CB 1.142 40.135 39.000 -0.011 0.000 1.436 127 F HN 0.080 nan 8.300 nan 0.000 0.541 128 Q N 0.079 119.983 119.800 0.173 0.000 2.318 128 Q HA 0.459 4.796 4.340 -0.005 0.000 0.222 128 Q C 1.237 177.253 176.000 0.026 0.000 1.003 128 Q CA 0.253 56.093 55.803 0.060 0.000 0.936 128 Q CB 1.028 29.725 28.738 -0.068 0.000 1.204 128 Q HN 0.840 nan 8.270 nan 0.000 0.524 129 G N -0.123 108.591 108.800 -0.143 0.000 2.233 129 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.270 129 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.270 129 G C -0.137 174.792 174.900 0.049 0.000 1.011 129 G CA 0.189 45.245 45.100 -0.073 0.000 0.762 129 G HN 0.361 nan 8.290 nan 0.000 0.511 130 V N 1.806 121.847 119.914 0.213 0.000 2.339 130 V HA 0.500 4.618 4.120 -0.005 0.000 0.261 130 V C 0.948 177.175 176.094 0.221 0.000 1.058 130 V CA 0.245 62.656 62.300 0.186 0.000 0.897 130 V CB 0.310 32.255 31.823 0.204 0.000 1.052 130 V HN 0.741 nan 8.190 nan 0.000 0.480 131 R N 4.296 124.843 120.500 0.078 0.000 2.943 131 R HA 0.846 5.183 4.340 -0.005 0.000 0.246 131 R C -1.232 174.883 176.300 -0.310 0.000 1.201 131 R CA -1.076 55.041 56.100 0.029 0.000 1.056 131 R CB 1.332 31.697 30.300 0.107 0.000 1.243 131 R HN 0.383 nan 8.270 nan 0.000 0.498 132 L N 1.440 122.175 121.223 -0.813 0.000 2.295 132 L HA 0.403 4.740 4.340 -0.005 0.000 0.285 132 L C -0.801 175.649 176.870 -0.700 0.000 1.035 132 L CA -0.618 53.648 54.840 -0.957 0.000 0.806 132 L CB 1.434 42.455 42.059 -1.730 0.000 1.214 132 L HN 0.532 nan 8.230 nan 0.000 0.426 133 L N 3.767 124.635 121.223 -0.593 0.000 2.417 133 L HA 0.387 4.724 4.340 -0.005 0.000 0.268 133 L C 0.262 176.807 176.870 -0.541 0.000 1.158 133 L CA -0.520 53.887 54.840 -0.722 0.000 0.819 133 L CB 0.497 42.035 42.059 -0.869 0.000 1.112 133 L HN 0.574 nan 8.230 nan 0.000 0.458 134 R N 2.519 122.718 120.500 -0.501 0.000 2.287 134 R HA 0.228 4.565 4.340 -0.005 0.000 0.327 134 R C -0.606 175.610 176.300 -0.140 0.000 1.109 134 R CA -0.127 55.839 56.100 -0.223 0.000 1.013 134 R CB 0.315 30.558 30.300 -0.095 0.000 1.126 134 R HN 0.542 nan 8.270 nan 0.000 0.503 135 Q N 1.706 121.449 119.800 -0.096 0.000 2.212 135 Q HA 0.152 4.489 4.340 -0.005 0.000 0.238 135 Q C -0.809 175.214 176.000 0.038 0.000 0.955 135 Q CA -0.826 54.995 55.803 0.029 0.000 0.906 135 Q CB 1.302 30.056 28.738 0.026 0.000 1.215 135 Q HN 0.591 nan 8.270 nan 0.000 0.478 136 D N 0.423 120.857 120.400 0.057 0.000 2.351 136 D HA 0.063 4.700 4.640 -0.005 0.000 0.251 136 D C -1.863 174.428 176.300 -0.014 0.000 1.137 136 D CA -1.545 52.470 54.000 0.025 0.000 0.879 136 D CB 1.146 41.963 40.800 0.028 0.000 1.181 136 D HN 0.119 nan 8.370 nan 0.000 0.448 137 P HA -0.185 nan 4.420 nan 0.000 0.215 137 P C 1.339 178.628 177.300 -0.017 0.000 1.157 137 P CA 0.779 63.864 63.100 -0.025 0.000 0.874 137 P CB 0.140 31.825 31.700 -0.026 0.000 0.790 138 I N -0.206 120.384 120.570 0.033 0.000 2.142 138 I HA -0.222 3.945 4.170 -0.005 0.000 0.240 138 I C 2.451 178.541 176.117 -0.046 0.000 1.078 138 I CA 1.751 63.138 61.300 0.145 0.000 1.343 138 I CB -1.612 36.542 38.000 0.256 0.000 1.046 138 I HN 0.128 nan 8.210 nan 0.000 0.405 139 E N 0.303 120.224 120.200 -0.466 0.000 2.085 139 E HA -0.278 4.069 4.350 -0.005 0.000 0.194 139 E C 2.516 178.791 176.600 -0.541 0.000 0.994 139 E CA 2.003 57.603 56.400 -1.333 0.000 0.801 139 E CB -0.242 28.881 29.700 -0.963 0.000 0.743 139 E HN 0.474 nan 8.360 nan 0.000 0.453 140 C N 0.042 119.238 119.300 -0.172 0.000 2.429 140 C HA -0.079 4.378 4.460 -0.005 0.000 0.277 140 C C 2.612 177.692 174.990 0.149 0.000 1.262 140 C CA 0.877 59.949 59.018 0.090 0.000 1.733 140 C CB -1.208 26.593 27.740 0.100 0.000 2.010 140 C HN 0.679 nan 8.230 nan 0.000 0.483 141 L N 0.188 121.398 121.223 -0.023 0.000 1.994 141 L HA -0.006 4.331 4.340 -0.005 0.000 0.208 141 L C 2.007 178.748 176.870 -0.215 0.000 1.071 141 L CA 2.329 57.073 54.840 -0.160 0.000 0.745 141 L CB -1.209 40.638 42.059 -0.353 0.000 0.892 141 L HN 0.355 nan 8.230 nan 0.000 0.431 142 F N -0.856 119.155 119.950 0.102 0.000 2.293 142 F HA -0.045 4.479 4.527 -0.005 0.000 0.297 142 F C 2.514 178.399 175.800 0.142 0.000 1.089 142 F CA 1.075 59.181 58.000 0.177 0.000 1.377 142 F CB -0.673 38.528 39.000 0.334 0.000 1.051 142 F HN 0.021 nan 8.300 nan 0.000 0.511 143 S N -0.078 115.738 115.700 0.194 0.000 2.356 143 S HA -0.152 4.315 4.470 -0.005 0.000 0.223 143 S C 1.760 176.214 174.600 -0.244 0.000 1.032 143 S CA 1.242 59.426 58.200 -0.026 0.000 1.005 143 S CB -0.579 62.573 63.200 -0.080 0.000 0.867 143 S HN 0.277 nan 8.310 nan 0.000 0.449 144 F N 1.092 121.080 119.950 0.065 0.000 2.502 144 F HA 0.188 4.712 4.527 -0.005 0.000 0.298 144 F C 1.861 177.673 175.800 0.019 0.000 1.111 144 F CA 0.320 58.348 58.000 0.046 0.000 1.445 144 F CB -0.322 38.703 39.000 0.042 0.000 1.081 144 F HN 0.154 nan 8.300 nan 0.000 0.558 145 I N -1.254 119.400 120.570 0.139 0.000 2.493 145 I HA -0.297 3.870 4.170 -0.005 0.000 0.254 145 I C 1.892 178.093 176.117 0.142 0.000 1.160 145 I CA 0.760 62.138 61.300 0.130 0.000 1.445 145 I CB -0.369 37.703 38.000 0.120 0.000 1.086 145 I HN 0.211 nan 8.210 nan 0.000 0.433 146 C N 0.283 119.613 119.300 0.051 0.000 2.481 146 C HA -0.046 4.411 4.460 -0.005 0.000 0.275 146 C C 3.010 177.945 174.990 -0.091 0.000 1.419 146 C CA 1.026 60.020 59.018 -0.042 0.000 1.773 146 C CB -1.140 26.525 27.740 -0.126 0.000 1.862 146 C HN 0.618 nan 8.230 nan 0.000 0.530 147 S N 1.160 116.826 115.700 -0.056 0.000 2.496 147 S HA -0.031 4.436 4.470 -0.005 0.000 0.224 147 S C 0.866 175.539 174.600 0.121 0.000 0.996 147 S CA 0.531 58.735 58.200 0.007 0.000 0.927 147 S CB -0.610 62.681 63.200 0.153 0.000 0.774 147 S HN 0.668 nan 8.310 nan 0.000 0.524 148 S N 2.540 118.330 115.700 0.150 0.000 2.537 148 S HA 0.150 4.618 4.470 -0.005 0.000 0.286 148 S C 0.382 175.092 174.600 0.184 0.000 1.299 148 S CA -0.130 58.184 58.200 0.189 0.000 1.067 148 S CB -0.421 62.924 63.200 0.243 0.000 0.864 148 S HN 0.679 nan 8.310 nan 0.000 0.494 149 N N 1.731 120.537 118.700 0.177 0.000 2.714 149 N HA -0.264 4.473 4.740 -0.005 0.000 0.252 149 N C -0.789 174.794 175.510 0.121 0.000 1.014 149 N CA 0.440 53.586 53.050 0.161 0.000 0.735 149 N CB -0.891 37.729 38.487 0.223 0.000 0.924 149 N HN 0.804 nan 8.380 nan 0.000 0.540 150 N N 0.298 119.065 118.700 0.112 0.000 2.732 150 N HA 0.359 5.096 4.740 -0.005 0.000 0.259 150 N C -1.644 173.932 175.510 0.110 0.000 1.402 150 N CA -0.589 52.506 53.050 0.075 0.000 0.829 150 N CB 1.343 39.843 38.487 0.022 0.000 1.495 150 N HN 0.459 nan 8.380 nan 0.000 0.511 151 N N -0.228 118.528 118.700 0.093 0.000 2.361 151 N HA 0.406 5.143 4.740 -0.005 0.000 0.302 151 N C 1.034 176.629 175.510 0.140 0.000 1.074 151 N CA -0.643 52.486 53.050 0.132 0.000 0.850 151 N CB 1.449 40.000 38.487 0.107 0.000 1.228 151 N HN 0.549 nan 8.380 nan 0.000 0.491 152 I N 0.456 121.154 120.570 0.214 0.000 2.181 152 I HA -0.385 3.783 4.170 -0.005 0.000 0.247 152 I C 2.339 178.590 176.117 0.223 0.000 1.081 152 I CA 2.015 63.489 61.300 0.290 0.000 1.340 152 I CB -0.512 37.670 38.000 0.302 0.000 1.036 152 I HN 0.834 nan 8.210 nan 0.000 0.417 153 A N 0.335 123.249 122.820 0.156 0.000 1.877 153 A HA -0.215 4.102 4.320 -0.005 0.000 0.216 153 A C 2.491 180.125 177.584 0.083 0.000 1.186 153 A CA 1.471 53.582 52.037 0.122 0.000 0.620 153 A CB -0.539 18.518 19.000 0.095 0.000 0.822 153 A HN 0.271 nan 8.150 nan 0.000 0.443 154 R N -0.368 120.165 120.500 0.055 0.000 2.066 154 R HA -0.053 4.284 4.340 -0.005 0.000 0.232 154 R C 2.073 178.354 176.300 -0.031 0.000 1.131 154 R CA 1.549 57.656 56.100 0.011 0.000 0.955 154 R CB -0.578 29.723 30.300 0.001 0.000 0.851 154 R HN 0.636 nan 8.270 nan 0.000 0.432 155 I N 0.198 120.731 120.570 -0.062 0.000 2.151 155 I HA -0.317 3.851 4.170 -0.005 0.000 0.243 155 I C 2.185 178.169 176.117 -0.220 0.000 1.080 155 I CA 1.786 62.944 61.300 -0.237 0.000 1.339 155 I CB -0.628 37.097 38.000 -0.457 0.000 1.039 155 I HN 0.176 nan 8.210 nan 0.000 0.409 156 T N 0.497 115.045 114.554 -0.011 0.000 2.699 156 T HA -0.164 4.183 4.350 -0.005 0.000 0.268 156 T C 1.882 176.612 174.700 0.051 0.000 1.036 156 T CA 1.598 63.773 62.100 0.126 0.000 1.147 156 T CB -0.773 68.240 68.868 0.241 0.000 0.862 156 T HN 0.632 nan 8.240 nan 0.000 0.446 157 G N 0.800 109.612 108.800 0.019 0.000 2.404 157 G HA2 -0.142 3.815 3.960 -0.005 0.000 0.215 157 G HA3 -0.142 3.815 3.960 -0.005 0.000 0.215 157 G C 1.566 176.445 174.900 -0.034 0.000 1.174 157 G CA 0.619 45.718 45.100 -0.002 0.000 0.780 157 G HN 0.383 nan 8.290 nan 0.000 0.537 158 M N 0.040 119.604 119.600 -0.059 0.000 2.073 158 M HA -0.133 4.344 4.480 -0.005 0.000 0.258 158 M C 2.700 178.956 176.300 -0.074 0.000 1.070 158 M CA 1.346 56.600 55.300 -0.077 0.000 1.103 158 M CB -0.454 32.083 32.600 -0.105 0.000 1.321 158 M HN 0.110 nan 8.290 nan 0.000 0.405 159 V N 0.111 119.981 119.914 -0.073 0.000 2.392 159 V HA -0.290 3.827 4.120 -0.005 0.000 0.249 159 V C 2.213 178.291 176.094 -0.026 0.000 1.059 159 V CA 2.210 64.496 62.300 -0.022 0.000 1.051 159 V CB -0.844 30.998 31.823 0.032 0.000 0.658 159 V HN 0.543 nan 8.190 nan 0.000 0.455 160 E N 0.235 120.424 120.200 -0.018 0.000 2.031 160 E HA -0.230 4.117 4.350 -0.005 0.000 0.193 160 E C 2.493 179.032 176.600 -0.100 0.000 0.994 160 E CA 1.281 57.659 56.400 -0.036 0.000 0.800 160 E CB -0.067 29.623 29.700 -0.016 0.000 0.752 160 E HN 0.521 nan 8.360 nan 0.000 0.447 161 R N 0.375 120.816 120.500 -0.098 0.000 2.096 161 R HA -0.118 4.219 4.340 -0.005 0.000 0.235 161 R C 2.687 178.886 176.300 -0.167 0.000 1.127 161 R CA 1.140 57.162 56.100 -0.131 0.000 0.968 161 R CB -0.443 29.800 30.300 -0.095 0.000 0.861 161 R HN 0.312 nan 8.270 nan 0.000 0.440 162 L N 0.234 121.378 121.223 -0.132 0.000 2.046 162 L HA -0.213 4.124 4.340 -0.005 0.000 0.208 162 L C 2.081 178.847 176.870 -0.172 0.000 1.077 162 L CA 1.526 56.300 54.840 -0.110 0.000 0.747 162 L CB -0.204 41.776 42.059 -0.133 0.000 0.896 162 L HN 0.229 nan 8.230 nan 0.000 0.432 163 C N -0.500 118.646 119.300 -0.256 0.000 2.457 163 C HA -0.105 4.352 4.460 -0.005 0.000 0.278 163 C C 2.732 177.496 174.990 -0.377 0.000 1.309 163 C CA 0.442 59.282 59.018 -0.296 0.000 1.735 163 C CB -0.704 26.919 27.740 -0.196 0.000 1.992 163 C HN 0.616 nan 8.230 nan 0.000 0.493 164 Q N 1.152 120.670 119.800 -0.469 0.000 2.084 164 Q HA -0.139 4.198 4.340 -0.005 0.000 0.202 164 Q C 2.317 177.879 176.000 -0.731 0.000 0.978 164 Q CA 2.255 57.547 55.803 -0.853 0.000 0.844 164 Q CB -0.320 28.137 28.738 -0.468 0.000 0.898 164 Q HN 0.660 nan 8.270 nan 0.000 0.426 165 A N -1.285 121.215 122.820 -0.535 0.000 1.975 165 A HA -0.000 4.317 4.320 -0.005 0.000 0.215 165 A C 1.179 178.221 177.584 -0.904 0.000 1.170 165 A CA 0.701 52.309 52.037 -0.715 0.000 0.656 165 A CB -0.162 18.266 19.000 -0.953 0.000 0.821 165 A HN 0.356 nan 8.150 nan 0.000 0.449 166 F N -1.101 118.673 119.950 -0.292 0.000 2.746 166 F HA 0.348 4.872 4.527 -0.005 0.000 0.320 166 F C 1.242 176.937 175.800 -0.175 0.000 1.097 166 F CA -0.131 57.738 58.000 -0.218 0.000 1.195 166 F CB 0.469 39.317 39.000 -0.253 0.000 1.056 166 F HN 0.197 nan 8.300 nan 0.000 0.562 167 G N 0.614 109.383 108.800 -0.052 0.000 2.410 167 G HA2 0.542 4.499 3.960 -0.005 0.000 0.330 167 G HA3 0.542 4.499 3.960 -0.005 0.000 0.330 167 G C -2.815 172.169 174.900 0.140 0.000 1.142 167 G CA -1.746 43.363 45.100 0.015 0.000 0.902 167 G HN -0.252 nan 8.290 nan 0.000 0.491 168 P HA 0.089 nan 4.420 nan 0.000 0.265 168 P C -0.055 177.288 177.300 0.071 0.000 1.193 168 P CA -0.106 63.050 63.100 0.094 0.000 0.765 168 P CB 0.545 32.282 31.700 0.061 0.000 0.823 169 R N 3.659 124.149 120.500 -0.017 0.000 2.340 169 R HA 0.254 4.591 4.340 -0.005 0.000 0.300 169 R C 0.252 176.444 176.300 -0.180 0.000 1.069 169 R CA -0.179 55.746 56.100 -0.291 0.000 0.984 169 R CB 0.051 30.231 30.300 -0.200 0.000 1.003 169 R HN 0.476 nan 8.270 nan 0.000 0.459 170 L N 4.320 125.421 121.223 -0.204 0.000 2.814 170 L HA 0.376 4.713 4.340 -0.005 0.000 0.182 170 L C 0.330 177.151 176.870 -0.083 0.000 1.386 170 L CA -0.298 54.487 54.840 -0.091 0.000 1.190 170 L CB -0.138 41.896 42.059 -0.041 0.000 1.399 170 L HN 0.628 nan 8.230 nan 0.000 0.685 171 I N -3.094 117.439 120.570 -0.061 0.000 3.174 171 I HA 0.469 4.636 4.170 -0.005 0.000 0.313 171 I C -0.726 175.383 176.117 -0.013 0.000 1.155 171 I CA -0.635 60.631 61.300 -0.056 0.000 0.977 171 I CB 1.733 39.686 38.000 -0.077 0.000 1.248 171 I HN 0.155 nan 8.210 nan 0.000 0.453 172 Q N 2.133 121.913 119.800 -0.033 0.000 2.333 172 Q HA 0.746 5.083 4.340 -0.005 0.000 0.267 172 Q C -2.064 173.898 176.000 -0.064 0.000 1.012 172 Q CA -0.747 55.043 55.803 -0.021 0.000 0.824 172 Q CB 1.966 30.682 28.738 -0.037 0.000 1.290 172 Q HN 0.822 nan 8.270 nan 0.000 0.449 173 L N 4.351 125.520 121.223 -0.090 0.000 2.376 173 L HA 0.418 4.755 4.340 -0.005 0.000 0.275 173 L C -0.225 176.579 176.870 -0.109 0.000 0.987 173 L CA -0.711 53.976 54.840 -0.254 0.000 0.828 173 L CB 1.695 43.280 42.059 -0.789 0.000 1.249 173 L HN 0.883 nan 8.230 nan 0.000 0.409 174 D N 1.723 122.114 120.400 -0.015 0.000 3.528 174 D HA -0.262 4.375 4.640 -0.005 0.000 0.163 174 D C 0.305 176.621 176.300 0.025 0.000 1.069 174 D CA 2.053 56.087 54.000 0.056 0.000 1.082 174 D CB -0.204 40.696 40.800 0.167 0.000 0.538 174 D HN 0.939 nan 8.370 nan 0.000 0.579 175 D N 0.630 121.055 120.400 0.041 0.000 2.427 175 D HA 0.230 4.868 4.640 -0.005 0.000 0.224 175 D C 0.088 176.383 176.300 -0.007 0.000 1.157 175 D CA -0.048 53.956 54.000 0.007 0.000 0.828 175 D CB -0.055 40.746 40.800 0.003 0.000 0.974 175 D HN 0.119 nan 8.370 nan 0.000 0.498 176 V N 0.840 120.756 119.914 0.003 0.000 2.347 176 V HA 0.317 4.435 4.120 -0.005 0.000 0.280 176 V C 0.190 176.180 176.094 -0.174 0.000 1.021 176 V CA -0.499 61.745 62.300 -0.094 0.000 0.847 176 V CB 1.492 33.282 31.823 -0.053 0.000 0.990 176 V HN 0.066 nan 8.190 nan 0.000 0.444 177 T N 5.511 119.951 114.554 -0.190 0.000 2.743 177 T HA 0.499 4.846 4.350 -0.005 0.000 0.292 177 T C -0.513 174.020 174.700 -0.279 0.000 0.972 177 T CA -0.084 61.918 62.100 -0.162 0.000 0.967 177 T CB 0.162 68.990 68.868 -0.066 0.000 0.926 177 T HN 0.390 nan 8.240 nan 0.000 0.459 178 Y N 2.322 122.532 120.300 -0.150 0.000 2.309 178 Y HA 0.384 4.931 4.550 -0.004 0.000 0.327 178 Y C 0.879 176.611 175.900 -0.280 0.000 1.172 178 Y CA -0.167 57.861 58.100 -0.120 0.000 1.280 178 Y CB 0.683 39.068 38.460 -0.125 0.000 1.234 178 Y HN 0.663 nan 8.280 nan 0.000 0.512 179 H N -0.141 118.959 119.070 0.051 0.000 2.690 179 H HA 0.530 5.083 4.556 -0.005 0.000 0.368 179 H C 0.235 175.592 175.328 0.050 0.000 1.150 179 H CA -0.655 55.405 56.048 0.019 0.000 1.174 179 H CB 1.548 31.283 29.762 -0.046 0.000 1.684 179 H HN 0.842 nan 8.280 nan 0.000 0.538 180 G N 0.761 109.652 108.800 0.151 0.000 2.562 180 G HA2 0.246 4.203 3.960 -0.005 0.000 0.275 180 G HA3 0.246 4.203 3.960 -0.005 0.000 0.275 180 G C -0.731 174.264 174.900 0.158 0.000 1.196 180 G CA -0.426 44.763 45.100 0.148 0.000 0.908 180 G HN 0.468 nan 8.290 nan 0.000 0.524 181 F N 1.235 121.234 119.950 0.081 0.000 2.471 181 F HA 0.357 4.882 4.527 -0.004 0.000 0.353 181 F C -1.424 174.413 175.800 0.060 0.000 1.113 181 F CA -1.420 56.625 58.000 0.075 0.000 1.262 181 F CB 0.879 39.932 39.000 0.088 0.000 1.146 181 F HN 0.174 nan 8.300 nan 0.000 0.578 182 P HA 0.076 nan 4.420 nan 0.000 0.268 182 P C -1.090 176.243 177.300 0.054 0.000 1.208 182 P CA -0.227 62.794 63.100 -0.132 0.000 0.777 182 P CB 0.545 32.069 31.700 -0.293 0.000 0.875 183 S N 1.127 116.849 115.700 0.037 0.000 2.693 183 S HA 0.284 4.751 4.470 -0.005 0.000 0.276 183 S C 1.282 175.878 174.600 -0.007 0.000 1.192 183 S CA -0.690 57.551 58.200 0.068 0.000 0.994 183 S CB 0.186 63.425 63.200 0.066 0.000 1.012 183 S HN 0.288 nan 8.310 nan 0.000 0.550 184 L N 0.491 121.739 121.223 0.041 0.000 2.012 184 L HA -0.187 4.150 4.340 -0.005 0.000 0.210 184 L C 2.923 179.778 176.870 -0.025 0.000 1.073 184 L CA 1.510 56.360 54.840 0.016 0.000 0.748 184 L CB -0.765 41.363 42.059 0.115 0.000 0.891 184 L HN 0.681 nan 8.230 nan 0.000 0.431 185 Q N -0.117 119.687 119.800 0.007 0.000 2.077 185 Q HA -0.222 4.115 4.340 -0.005 0.000 0.206 185 Q C 2.364 178.349 176.000 -0.024 0.000 0.989 185 Q CA 2.171 57.976 55.803 0.003 0.000 0.853 185 Q CB -0.631 28.121 28.738 0.023 0.000 0.907 185 Q HN 0.542 nan 8.270 nan 0.000 0.418 186 A N 0.036 122.840 122.820 -0.028 0.000 1.902 186 A HA -0.127 4.191 4.320 -0.005 0.000 0.217 186 A C 2.035 179.509 177.584 -0.183 0.000 1.181 186 A CA 1.219 53.242 52.037 -0.024 0.000 0.623 186 A CB -0.659 18.365 19.000 0.040 0.000 0.818 186 A HN 0.358 nan 8.150 nan 0.000 0.443 187 L N -1.133 119.914 121.223 -0.293 0.000 2.217 187 L HA -0.082 4.255 4.340 -0.005 0.000 0.211 187 L C 2.667 179.357 176.870 -0.300 0.000 1.107 187 L CA 0.816 55.375 54.840 -0.469 0.000 0.783 187 L CB -0.309 41.370 42.059 -0.634 0.000 0.919 187 L HN 0.435 nan 8.230 nan 0.000 0.442 188 A N 0.041 122.765 122.820 -0.161 0.000 2.251 188 A HA 0.260 4.577 4.320 -0.005 0.000 0.209 188 A C 1.362 178.912 177.584 -0.057 0.000 1.187 188 A CA 0.364 52.355 52.037 -0.077 0.000 0.823 188 A CB -0.645 18.340 19.000 -0.024 0.000 0.846 188 A HN 0.315 nan 8.150 nan 0.000 0.486 189 G N 0.964 109.723 108.800 -0.068 0.000 2.699 189 G HA2 0.381 4.338 3.960 -0.005 0.000 0.246 189 G HA3 0.381 4.338 3.960 -0.005 0.000 0.246 189 G C -2.298 172.601 174.900 -0.002 0.000 1.219 189 G CA -0.777 44.314 45.100 -0.014 0.000 0.866 189 G HN 0.247 nan 8.290 nan 0.000 0.572 190 P HA 0.172 nan 4.420 nan 0.000 0.271 190 P C -0.328 177.002 177.300 0.051 0.000 1.216 190 P CA 0.135 63.252 63.100 0.029 0.000 0.771 190 P CB 0.876 32.593 31.700 0.028 0.000 0.864 191 E N -0.227 119.998 120.200 0.041 0.000 3.070 191 E HA -0.160 4.187 4.350 -0.005 0.000 0.285 191 E C 0.875 177.537 176.600 0.103 0.000 0.972 191 E CA 0.108 56.544 56.400 0.060 0.000 0.915 191 E CB -2.065 27.670 29.700 0.060 0.000 1.466 191 E HN 0.202 nan 8.360 nan 0.000 0.432 192 V N 0.374 120.316 119.914 0.047 0.000 2.358 192 V HA -0.272 3.845 4.120 -0.005 0.000 0.246 192 V C 2.486 178.574 176.094 -0.010 0.000 1.047 192 V CA 2.460 64.744 62.300 -0.026 0.000 1.035 192 V CB -0.366 31.278 31.823 -0.299 0.000 0.658 192 V HN 0.381 nan 8.190 nan 0.000 0.452 193 E N 0.647 120.838 120.200 -0.015 0.000 2.049 193 E HA -0.292 4.055 4.350 -0.005 0.000 0.198 193 E C 2.219 178.843 176.600 0.040 0.000 1.007 193 E CA 1.798 58.197 56.400 -0.001 0.000 0.809 193 E CB -0.315 29.388 29.700 0.005 0.000 0.749 193 E HN 0.536 nan 8.360 nan 0.000 0.450 194 A N 0.247 123.103 122.820 0.060 0.000 1.940 194 A HA -0.253 4.064 4.320 -0.005 0.000 0.219 194 A C 2.052 179.715 177.584 0.131 0.000 1.176 194 A CA 1.923 54.002 52.037 0.069 0.000 0.631 194 A CB -0.987 18.041 19.000 0.048 0.000 0.814 194 A HN 0.614 nan 8.150 nan 0.000 0.446 195 H N -0.772 118.338 119.070 0.067 0.000 2.389 195 H HA 0.055 4.608 4.556 -0.005 0.000 0.299 195 H C 1.880 177.267 175.328 0.098 0.000 1.081 195 H CA 1.050 57.161 56.048 0.105 0.000 1.345 195 H CB -0.037 29.868 29.762 0.240 0.000 1.393 195 H HN 0.413 nan 8.280 nan 0.000 0.520 196 L N 0.129 121.455 121.223 0.173 0.000 2.141 196 L HA -0.126 4.211 4.340 -0.005 0.000 0.209 196 L C 2.606 179.494 176.870 0.029 0.000 1.094 196 L CA 0.901 55.769 54.840 0.046 0.000 0.763 196 L CB -0.236 41.803 42.059 -0.033 0.000 0.908 196 L HN 0.273 nan 8.230 nan 0.000 0.437 197 R N 0.048 120.571 120.500 0.038 0.000 2.115 197 R HA -0.128 4.209 4.340 -0.005 0.000 0.230 197 R C 2.172 178.487 176.300 0.024 0.000 1.111 197 R CA 0.972 57.079 56.100 0.011 0.000 0.976 197 R CB -0.058 30.248 30.300 0.010 0.000 0.870 197 R HN 0.287 nan 8.270 nan 0.000 0.445 198 K N 0.352 120.792 120.400 0.066 0.000 2.296 198 K HA 0.014 4.331 4.320 -0.005 0.000 0.200 198 K C 1.479 178.112 176.600 0.054 0.000 1.048 198 K CA 0.690 57.014 56.287 0.061 0.000 0.966 198 K CB 0.220 32.770 32.500 0.083 0.000 0.754 198 K HN 0.149 nan 8.250 nan 0.000 0.466 199 L N -0.193 121.066 121.223 0.059 0.000 2.591 199 L HA 0.138 4.475 4.340 -0.005 0.000 0.228 199 L C 0.760 177.619 176.870 -0.017 0.000 1.133 199 L CA 0.139 54.987 54.840 0.013 0.000 0.880 199 L CB 0.088 42.138 42.059 -0.014 0.000 1.033 199 L HN 0.331 nan 8.230 nan 0.000 0.450 200 G N 0.510 109.299 108.800 -0.018 0.000 2.182 200 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.248 200 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.248 200 G C 0.603 175.459 174.900 -0.074 0.000 1.042 200 G CA -0.067 45.008 45.100 -0.041 0.000 0.775 200 G HN 0.292 nan 8.290 nan 0.000 0.501 201 L N -0.103 121.068 121.223 -0.086 0.000 2.599 201 L HA 0.271 4.608 4.340 -0.005 0.000 0.230 201 L C 2.132 178.871 176.870 -0.219 0.000 1.141 201 L CA 0.828 55.588 54.840 -0.133 0.000 0.877 201 L CB -1.190 40.804 42.059 -0.109 0.000 1.009 201 L HN 1.056 nan 8.230 nan 0.000 0.447 202 G N 1.318 110.011 108.800 -0.179 0.000 2.564 202 G HA2 -0.422 3.535 3.960 -0.005 0.000 0.273 202 G HA3 -0.422 3.535 3.960 -0.005 0.000 0.273 202 G C 0.436 175.191 174.900 -0.242 0.000 1.242 202 G CA 0.695 45.661 45.100 -0.222 0.000 0.951 202 G HN 0.427 nan 8.290 nan 0.000 0.564 203 Y N 0.539 120.743 120.300 -0.159 0.000 2.574 203 Y HA 0.223 4.770 4.550 -0.005 0.000 0.294 203 Y C 2.700 178.293 175.900 -0.512 0.000 1.142 203 Y CA 1.428 59.355 58.100 -0.288 0.000 1.314 203 Y CB -0.512 37.773 38.460 -0.292 0.000 0.991 203 Y HN 0.445 nan 8.280 nan 0.000 0.555 204 R N 0.851 121.014 120.500 -0.562 0.000 2.237 204 R HA 0.026 4.363 4.340 -0.005 0.000 0.219 204 R C 2.456 178.682 176.300 -0.123 0.000 1.080 204 R CA 0.707 56.608 56.100 -0.332 0.000 0.995 204 R CB -0.361 29.839 30.300 -0.167 0.000 0.875 204 R HN 0.514 nan 8.270 nan 0.000 0.462 205 A N 1.589 124.326 122.820 -0.139 0.000 1.892 205 A HA -0.232 4.085 4.320 -0.005 0.000 0.218 205 A C 2.144 179.717 177.584 -0.017 0.000 1.188 205 A CA 1.459 53.459 52.037 -0.062 0.000 0.631 205 A CB -0.472 18.493 19.000 -0.058 0.000 0.822 205 A HN 0.227 nan 8.150 nan 0.000 0.447 206 R N -1.965 118.512 120.500 -0.039 0.000 2.092 206 R HA -0.148 4.189 4.340 -0.005 0.000 0.231 206 R C 1.890 178.295 176.300 0.175 0.000 1.119 206 R CA 1.529 57.650 56.100 0.034 0.000 0.970 206 R CB -0.335 29.971 30.300 0.010 0.000 0.864 206 R HN 0.604 nan 8.270 nan 0.000 0.440 207 Y N -0.120 120.242 120.300 0.104 0.000 2.224 207 Y HA -0.171 4.376 4.550 -0.005 0.000 0.289 207 Y C 2.316 178.305 175.900 0.148 0.000 1.146 207 Y CA 0.555 58.725 58.100 0.116 0.000 1.182 207 Y CB -0.797 37.742 38.460 0.131 0.000 0.983 207 Y HN -0.123 nan 8.280 nan 0.000 0.524 208 V N -0.087 120.014 119.914 0.311 0.000 2.270 208 V HA -0.257 3.860 4.120 -0.005 0.000 0.245 208 V C 2.388 178.606 176.094 0.206 0.000 1.043 208 V CA 2.082 64.576 62.300 0.324 0.000 1.014 208 V CB -1.197 30.716 31.823 0.151 0.000 0.645 208 V HN 0.505 nan 8.190 nan 0.000 0.447 209 S N 1.273 117.013 115.700 0.067 0.000 2.383 209 S HA -0.122 4.345 4.470 -0.005 0.000 0.227 209 S C 2.127 176.775 174.600 0.080 0.000 1.026 209 S CA 1.267 59.473 58.200 0.011 0.000 0.981 209 S CB -0.640 62.541 63.200 -0.031 0.000 0.818 209 S HN 0.566 nan 8.310 nan 0.000 0.472 210 A N 1.810 124.702 122.820 0.120 0.000 1.877 210 A HA -0.006 4.311 4.320 -0.005 0.000 0.216 210 A C 2.463 180.122 177.584 0.126 0.000 1.186 210 A CA 1.898 54.003 52.037 0.114 0.000 0.620 210 A CB -1.238 17.845 19.000 0.138 0.000 0.822 210 A HN 0.523 nan 8.150 nan 0.000 0.443 211 S N -0.580 115.234 115.700 0.190 0.000 2.402 211 S HA 0.060 4.527 4.470 -0.005 0.000 0.229 211 S C 2.217 176.983 174.600 0.277 0.000 1.021 211 S CA 0.973 59.284 58.200 0.184 0.000 0.974 211 S CB -0.319 62.963 63.200 0.137 0.000 0.800 211 S HN 0.764 nan 8.310 nan 0.000 0.484 212 A N 1.869 124.907 122.820 0.363 0.000 1.873 212 A HA -0.049 4.268 4.320 -0.005 0.000 0.215 212 A C 2.135 179.802 177.584 0.139 0.000 1.186 212 A CA 1.060 53.275 52.037 0.296 0.000 0.616 212 A CB -0.377 18.652 19.000 0.048 0.000 0.823 212 A HN 0.399 nan 8.150 nan 0.000 0.442 213 R N -0.475 120.075 120.500 0.082 0.000 2.075 213 R HA -0.028 4.310 4.340 -0.005 0.000 0.232 213 R C 2.516 178.828 176.300 0.020 0.000 1.126 213 R CA 1.119 57.242 56.100 0.039 0.000 0.963 213 R CB -0.496 29.819 30.300 0.025 0.000 0.858 213 R HN 0.494 nan 8.270 nan 0.000 0.435 214 A N 1.478 124.311 122.820 0.021 0.000 1.892 214 A HA -0.189 4.128 4.320 -0.005 0.000 0.218 214 A C 2.162 179.690 177.584 -0.092 0.000 1.188 214 A CA 1.452 53.466 52.037 -0.039 0.000 0.631 214 A CB -0.590 18.387 19.000 -0.037 0.000 0.822 214 A HN 0.204 nan 8.150 nan 0.000 0.447 215 I N -1.319 119.236 120.570 -0.025 0.000 2.252 215 I HA -0.197 3.970 4.170 -0.005 0.000 0.245 215 I C 2.322 178.434 176.117 -0.008 0.000 1.102 215 I CA 0.861 62.143 61.300 -0.031 0.000 1.385 215 I CB -0.236 37.873 38.000 0.183 0.000 1.064 215 I HN 0.251 nan 8.210 nan 0.000 0.414 216 L N 0.409 121.651 121.223 0.032 0.000 2.095 216 L HA -0.097 4.240 4.340 -0.005 0.000 0.204 216 L C 1.907 178.774 176.870 -0.005 0.000 1.080 216 L CA 1.827 56.685 54.840 0.031 0.000 0.759 216 L CB -0.481 41.604 42.059 0.043 0.000 0.914 216 L HN 0.207 nan 8.230 nan 0.000 0.439 217 E N -1.515 118.671 120.200 -0.024 0.000 2.476 217 E HA 0.065 4.412 4.350 -0.005 0.000 0.196 217 E C 0.752 177.313 176.600 -0.064 0.000 1.029 217 E CA 0.093 56.474 56.400 -0.033 0.000 0.896 217 E CB 0.445 30.133 29.700 -0.020 0.000 1.012 217 E HN 0.520 nan 8.360 nan 0.000 0.475 218 E N -0.304 119.829 120.200 -0.112 0.000 2.661 218 E HA 0.037 4.384 4.350 -0.005 0.000 0.202 218 E C 1.177 177.625 176.600 -0.254 0.000 0.911 218 E CA 0.048 56.354 56.400 -0.156 0.000 1.581 218 E CB 0.483 30.086 29.700 -0.162 0.000 1.667 218 E HN -0.042 nan 8.360 nan 0.000 0.911 219 Q N 0.086 119.660 119.800 -0.376 0.000 2.319 219 Q HA 0.182 4.519 4.340 -0.005 0.000 0.202 219 Q C 0.846 176.655 176.000 -0.318 0.000 0.896 219 Q CA 0.788 56.195 55.803 -0.660 0.000 0.942 219 Q CB 1.494 29.334 28.738 -1.496 0.000 1.083 219 Q HN 0.418 nan 8.270 nan 0.000 0.510 220 G N 0.374 109.104 108.800 -0.116 0.000 2.132 220 G HA2 -0.103 3.854 3.960 -0.005 0.000 0.228 220 G HA3 -0.103 3.854 3.960 -0.005 0.000 0.228 220 G C 0.595 175.549 174.900 0.091 0.000 1.000 220 G CA 0.224 45.333 45.100 0.014 0.000 0.693 220 G HN 0.751 nan 8.290 nan 0.000 0.515 221 G N -1.257 107.594 108.800 0.085 0.000 2.698 221 G HA2 0.009 3.966 3.960 -0.005 0.000 0.233 221 G HA3 0.009 3.966 3.960 -0.005 0.000 0.233 221 G C 0.898 175.932 174.900 0.223 0.000 1.352 221 G CA 0.332 45.513 45.100 0.136 0.000 0.879 221 G HN 1.575 nan 8.290 nan 0.000 0.567 222 L N 0.472 121.804 121.223 0.181 0.000 2.021 222 L HA -0.007 4.330 4.340 -0.005 0.000 0.215 222 L C 3.391 180.361 176.870 0.166 0.000 1.074 222 L CA 3.600 58.546 54.840 0.177 0.000 0.760 222 L CB -1.177 40.961 42.059 0.131 0.000 0.889 222 L HN 1.704 nan 8.230 nan 0.000 0.433 223 A N -1.315 121.594 122.820 0.148 0.000 1.958 223 A HA -0.337 3.980 4.320 -0.005 0.000 0.221 223 A C 2.135 179.808 177.584 0.149 0.000 1.178 223 A CA 2.112 54.223 52.037 0.124 0.000 0.642 223 A CB -1.637 17.431 19.000 0.114 0.000 0.816 223 A HN 0.800 nan 8.150 nan 0.000 0.453 224 W N 0.108 121.425 121.300 0.028 0.000 2.363 224 W HA -0.127 4.531 4.660 -0.004 0.000 0.296 224 W C 1.812 178.341 176.519 0.017 0.000 1.212 224 W CA 1.714 59.071 57.345 0.021 0.000 1.260 224 W CB -0.303 29.169 29.460 0.020 0.000 1.131 224 W HN 0.281 nan 8.180 nan 0.000 0.530 225 L N 0.232 121.395 121.223 -0.099 0.000 2.023 225 L HA -0.208 4.129 4.340 -0.005 0.000 0.205 225 L C 2.639 179.367 176.870 -0.236 0.000 1.073 225 L CA 1.710 56.351 54.840 -0.332 0.000 0.745 225 L CB -0.722 41.300 42.059 -0.061 0.000 0.900 225 L HN 0.006 nan 8.230 nan 0.000 0.435 226 Q N -0.443 119.304 119.800 -0.088 0.000 2.297 226 Q HA -0.276 4.061 4.340 -0.005 0.000 0.208 226 Q C 1.871 177.827 176.000 -0.073 0.000 0.981 226 Q CA 1.631 57.399 55.803 -0.058 0.000 0.876 226 Q CB -0.062 28.675 28.738 -0.002 0.000 0.921 226 Q HN 0.654 nan 8.270 nan 0.000 0.446 227 Q N -0.211 119.532 119.800 -0.095 0.000 2.378 227 Q HA -0.073 4.264 4.340 -0.005 0.000 0.205 227 Q C 1.436 177.365 176.000 -0.117 0.000 0.954 227 Q CA 0.734 56.489 55.803 -0.079 0.000 0.901 227 Q CB -0.224 28.484 28.738 -0.049 0.000 0.981 227 Q HN 0.149 nan 8.270 nan 0.000 0.483 228 L N 0.780 121.884 121.223 -0.199 0.000 2.265 228 L HA -0.039 4.298 4.340 -0.005 0.000 0.215 228 L C 2.148 178.952 176.870 -0.109 0.000 1.117 228 L CA 1.516 56.238 54.840 -0.198 0.000 0.782 228 L CB -0.583 41.296 42.059 -0.300 0.000 0.914 228 L HN 0.256 nan 8.230 nan 0.000 0.441 229 R N -0.624 119.824 120.500 -0.087 0.000 2.120 229 R HA -0.164 4.173 4.340 -0.005 0.000 0.234 229 R C 1.749 178.029 176.300 -0.034 0.000 1.123 229 R CA 1.132 57.202 56.100 -0.051 0.000 0.975 229 R CB -0.039 30.238 30.300 -0.037 0.000 0.866 229 R HN 0.330 nan 8.270 nan 0.000 0.446 230 E N -0.023 120.157 120.200 -0.034 0.000 2.400 230 E HA 0.039 4.386 4.350 -0.005 0.000 0.195 230 E C 0.603 177.193 176.600 -0.018 0.000 1.012 230 E CA 0.078 56.467 56.400 -0.020 0.000 0.875 230 E CB 0.343 30.034 29.700 -0.014 0.000 0.859 230 E HN 0.025 nan 8.360 nan 0.000 0.498 231 S N 0.079 115.760 115.700 -0.031 0.000 2.617 231 S HA 0.235 4.702 4.470 -0.005 0.000 0.259 231 S C 0.439 175.037 174.600 -0.003 0.000 1.301 231 S CA -0.348 57.837 58.200 -0.024 0.000 0.984 231 S CB 0.519 63.689 63.200 -0.050 0.000 0.954 231 S HN 0.195 nan 8.310 nan 0.000 0.572 232 S N 1.646 117.352 115.700 0.009 0.000 2.632 232 S HA 0.267 4.735 4.470 -0.005 0.000 0.271 232 S C 0.753 175.402 174.600 0.081 0.000 1.260 232 S CA -0.452 57.772 58.200 0.040 0.000 1.010 232 S CB 0.525 63.742 63.200 0.027 0.000 0.965 232 S HN 0.846 nan 8.310 nan 0.000 0.534 233 Y N 2.151 122.436 120.300 -0.023 0.000 2.114 233 Y HA -0.148 4.399 4.550 -0.005 0.000 0.282 233 Y C 2.685 178.595 175.900 0.016 0.000 1.165 233 Y CA 2.816 60.910 58.100 -0.010 0.000 1.148 233 Y CB -1.294 37.154 38.460 -0.019 0.000 0.972 233 Y HN 0.923 nan 8.280 nan 0.000 0.504 234 E N 0.455 120.527 120.200 -0.214 0.000 2.085 234 E HA -0.246 4.101 4.350 -0.005 0.000 0.194 234 E C 1.967 178.477 176.600 -0.150 0.000 0.994 234 E CA 1.838 58.054 56.400 -0.307 0.000 0.801 234 E CB -0.837 28.762 29.700 -0.168 0.000 0.743 234 E HN 0.809 nan 8.360 nan 0.000 0.453 235 E N -0.355 119.806 120.200 -0.065 0.000 2.028 235 E HA 0.125 4.473 4.350 -0.005 0.000 0.190 235 E C 2.548 179.136 176.600 -0.020 0.000 0.984 235 E CA 0.769 57.154 56.400 -0.026 0.000 0.800 235 E CB -0.183 29.510 29.700 -0.011 0.000 0.758 235 E HN 0.513 nan 8.360 nan 0.000 0.448 236 A N 1.660 124.466 122.820 -0.024 0.000 1.892 236 A HA -0.286 4.031 4.320 -0.005 0.000 0.218 236 A C 2.126 179.690 177.584 -0.033 0.000 1.188 236 A CA 1.952 53.959 52.037 -0.050 0.000 0.631 236 A CB -0.930 18.060 19.000 -0.017 0.000 0.822 236 A HN 0.364 nan 8.150 nan 0.000 0.447 237 H N 0.127 119.143 119.070 -0.091 0.000 2.352 237 H HA -0.143 4.410 4.556 -0.005 0.000 0.299 237 H C 2.096 177.378 175.328 -0.077 0.000 1.097 237 H CA 2.156 58.146 56.048 -0.097 0.000 1.311 237 H CB -0.164 29.447 29.762 -0.252 0.000 1.377 237 H HN 0.605 nan 8.280 nan 0.000 0.504 238 K N 0.177 120.640 120.400 0.105 0.000 2.025 238 K HA -0.082 4.235 4.320 -0.005 0.000 0.207 238 K C 2.385 179.026 176.600 0.069 0.000 1.049 238 K CA 1.111 57.452 56.287 0.089 0.000 0.933 238 K CB -0.148 32.379 32.500 0.045 0.000 0.714 238 K HN 0.228 nan 8.250 nan 0.000 0.438 239 A N 1.603 124.469 122.820 0.076 0.000 1.883 239 A HA -0.160 4.157 4.320 -0.005 0.000 0.217 239 A C 2.158 179.874 177.584 0.221 0.000 1.186 239 A CA 1.568 53.723 52.037 0.197 0.000 0.624 239 A CB -0.797 18.305 19.000 0.170 0.000 0.822 239 A HN 0.354 nan 8.150 nan 0.000 0.444 240 L N -0.706 120.540 121.223 0.038 0.000 2.079 240 L HA -0.259 4.078 4.340 -0.005 0.000 0.210 240 L C 2.407 179.270 176.870 -0.012 0.000 1.081 240 L CA 1.116 55.956 54.840 -0.000 0.000 0.752 240 L CB -0.644 41.317 42.059 -0.162 0.000 0.896 240 L HN 0.483 nan 8.230 nan 0.000 0.433 241 C N -0.247 119.024 119.300 -0.047 0.000 2.466 241 C HA -0.054 4.403 4.460 -0.005 0.000 0.283 241 C C 2.599 177.587 174.990 -0.004 0.000 1.472 241 C CA 0.162 59.156 59.018 -0.040 0.000 1.765 241 C CB -1.167 26.568 27.740 -0.008 0.000 1.724 241 C HN 0.442 nan 8.230 nan 0.000 0.560 242 I N 0.324 120.918 120.570 0.040 0.000 2.286 242 I HA -0.083 4.084 4.170 -0.005 0.000 0.245 242 I C 1.069 177.179 176.117 -0.012 0.000 1.104 242 I CA 0.847 62.159 61.300 0.020 0.000 1.397 242 I CB -0.241 37.780 38.000 0.035 0.000 1.072 242 I HN 0.209 nan 8.210 nan 0.000 0.417 243 L N 2.147 123.374 121.223 0.006 0.000 2.485 243 L HA 0.094 4.431 4.340 -0.005 0.000 0.275 243 L C -2.171 174.652 176.870 -0.079 0.000 1.207 243 L CA -1.644 53.183 54.840 -0.023 0.000 0.855 243 L CB -0.591 41.469 42.059 0.002 0.000 1.114 243 L HN -0.179 nan 8.230 nan 0.000 0.485 244 P HA 0.078 nan 4.420 nan 0.000 0.268 244 P C 0.723 177.787 177.300 -0.394 0.000 1.204 244 P CA 0.578 63.577 63.100 -0.168 0.000 0.768 244 P CB 0.965 32.664 31.700 -0.003 0.000 0.842 245 G N 1.566 109.851 108.800 -0.859 0.000 2.205 245 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.261 245 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.261 245 G C 0.004 174.681 174.900 -0.371 0.000 0.980 245 G CA -0.075 44.359 45.100 -1.111 0.000 0.632 245 G HN 0.518 nan 8.290 nan 0.000 0.533 246 V N 1.609 121.373 119.914 -0.249 0.000 2.318 246 V HA 0.710 4.827 4.120 -0.005 0.000 0.271 246 V C 1.068 177.096 176.094 -0.111 0.000 1.030 246 V CA 0.151 62.367 62.300 -0.140 0.000 0.844 246 V CB 0.821 32.571 31.823 -0.122 0.000 1.015 246 V HN 0.669 nan 8.190 nan 0.000 0.460 247 G N 3.014 111.771 108.800 -0.072 0.000 2.828 247 G HA2 0.380 4.338 3.960 -0.005 0.000 0.244 247 G HA3 0.380 4.338 3.960 -0.005 0.000 0.244 247 G C 0.952 175.847 174.900 -0.009 0.000 1.365 247 G CA 0.339 45.422 45.100 -0.029 0.000 1.041 247 G HN 0.489 nan 8.290 nan 0.000 0.560 248 T N -0.067 114.536 114.554 0.082 0.000 2.684 248 T HA -0.161 4.186 4.350 -0.005 0.000 0.267 248 T C 2.207 177.016 174.700 0.182 0.000 1.036 248 T CA 1.629 63.861 62.100 0.220 0.000 1.148 248 T CB -0.215 68.781 68.868 0.214 0.000 0.863 248 T HN 0.417 nan 8.240 nan 0.000 0.436 249 Q N 0.685 120.548 119.800 0.104 0.000 2.020 249 Q HA -0.099 4.238 4.340 -0.005 0.000 0.202 249 Q C 2.528 178.521 176.000 -0.012 0.000 0.982 249 Q CA 1.419 57.264 55.803 0.070 0.000 0.838 249 Q CB -0.516 28.273 28.738 0.084 0.000 0.899 249 Q HN 0.397 nan 8.270 nan 0.000 0.423 250 V N 1.459 121.364 119.914 -0.015 0.000 2.332 250 V HA -0.300 3.817 4.120 -0.005 0.000 0.248 250 V C 2.552 178.555 176.094 -0.151 0.000 1.055 250 V CA 1.907 64.176 62.300 -0.053 0.000 1.038 250 V CB -1.228 30.598 31.823 0.005 0.000 0.651 250 V HN 0.466 nan 8.190 nan 0.000 0.450 251 A N -0.419 122.287 122.820 -0.191 0.000 1.908 251 A HA -0.277 4.040 4.320 -0.005 0.000 0.218 251 A C 2.073 179.515 177.584 -0.237 0.000 1.181 251 A CA 2.071 53.903 52.037 -0.342 0.000 0.627 251 A CB -0.635 17.904 19.000 -0.767 0.000 0.818 251 A HN 0.541 nan 8.150 nan 0.000 0.445 252 D N -0.488 119.875 120.400 -0.062 0.000 2.117 252 D HA -0.124 4.513 4.640 -0.005 0.000 0.197 252 D C 2.077 178.294 176.300 -0.139 0.000 0.987 252 D CA 1.373 55.424 54.000 0.085 0.000 0.829 252 D CB -0.451 40.442 40.800 0.155 0.000 0.961 252 D HN 0.444 nan 8.370 nan 0.000 0.460 253 C N 0.617 119.737 119.300 -0.299 0.000 2.413 253 C HA -0.122 4.335 4.460 -0.005 0.000 0.276 253 C C 2.869 177.558 174.990 -0.501 0.000 1.236 253 C CA 0.162 58.825 59.018 -0.592 0.000 1.735 253 C CB -0.995 26.064 27.740 -1.135 0.000 2.031 253 C HN 0.351 nan 8.230 nan 0.000 0.474 254 I N 0.102 120.460 120.570 -0.354 0.000 2.179 254 I HA -0.241 3.926 4.170 -0.005 0.000 0.242 254 I C 2.589 178.611 176.117 -0.159 0.000 1.088 254 I CA 1.495 62.667 61.300 -0.213 0.000 1.357 254 I CB -0.635 37.270 38.000 -0.159 0.000 1.051 254 I HN 0.391 nan 8.210 nan 0.000 0.409 255 C N 0.375 119.606 119.300 -0.116 0.000 2.413 255 C HA -0.170 4.288 4.460 -0.005 0.000 0.276 255 C C 2.773 177.693 174.990 -0.117 0.000 1.236 255 C CA 0.601 59.586 59.018 -0.056 0.000 1.735 255 C CB -1.021 26.783 27.740 0.107 0.000 2.031 255 C HN 0.520 nan 8.230 nan 0.000 0.474 256 L N 0.401 121.523 121.223 -0.169 0.000 2.027 256 L HA -0.043 4.294 4.340 -0.005 0.000 0.206 256 L C 2.229 178.981 176.870 -0.198 0.000 1.074 256 L CA 2.084 56.809 54.840 -0.191 0.000 0.745 256 L CB -0.495 41.424 42.059 -0.234 0.000 0.898 256 L HN 0.303 nan 8.230 nan 0.000 0.433 257 M N -1.932 117.532 119.600 -0.227 0.000 2.510 257 M HA 0.206 4.683 4.480 -0.005 0.000 0.256 257 M C 1.565 177.783 176.300 -0.136 0.000 1.132 257 M CA 0.842 56.015 55.300 -0.212 0.000 1.105 257 M CB 0.151 32.624 32.600 -0.211 0.000 1.375 257 M HN 0.371 nan 8.290 nan 0.000 0.477 258 A N -0.410 122.347 122.820 -0.106 0.000 2.340 258 A HA 0.377 4.694 4.320 -0.005 0.000 0.213 258 A C 1.304 178.851 177.584 -0.061 0.000 1.299 258 A CA -0.145 51.852 52.037 -0.068 0.000 0.994 258 A CB 0.353 19.323 19.000 -0.050 0.000 1.132 258 A HN 0.366 nan 8.150 nan 0.000 0.519 259 L N 0.020 121.200 121.223 -0.072 0.000 2.910 259 L HA 0.229 4.566 4.340 -0.005 0.000 0.252 259 L C -0.584 176.259 176.870 -0.044 0.000 1.195 259 L CA -0.201 54.602 54.840 -0.061 0.000 1.003 259 L CB 0.058 42.073 42.059 -0.073 0.000 1.328 259 L HN 0.136 nan 8.230 nan 0.000 0.540 260 D N 1.098 121.477 120.400 -0.036 0.000 2.723 260 D HA -0.143 4.494 4.640 -0.005 0.000 0.236 260 D C 0.016 176.284 176.300 -0.053 0.000 1.138 260 D CA 0.854 54.845 54.000 -0.015 0.000 0.676 260 D CB -0.591 40.207 40.800 -0.003 0.000 1.069 260 D HN 0.216 nan 8.370 nan 0.000 0.430 261 K N 0.390 120.738 120.400 -0.087 0.000 2.459 261 K HA 0.195 4.513 4.320 -0.005 0.000 0.218 261 K C -1.523 174.938 176.600 -0.231 0.000 1.067 261 K CA -1.515 54.668 56.287 -0.173 0.000 1.045 261 K CB 1.371 33.758 32.500 -0.187 0.000 1.623 261 K HN 0.090 nan 8.250 nan 0.000 0.509 262 P HA -0.196 nan 4.420 nan 0.000 0.226 262 P C 0.808 177.971 177.300 -0.229 0.000 1.146 262 P CA 1.132 64.106 63.100 -0.210 0.000 0.773 262 P CB 0.459 31.670 31.700 -0.816 0.000 0.772 263 Q N -0.582 119.023 119.800 -0.325 0.000 2.356 263 Q HA 0.171 4.508 4.340 -0.005 0.000 0.205 263 Q C 0.664 176.435 176.000 -0.382 0.000 0.901 263 Q CA 0.015 55.659 55.803 -0.264 0.000 0.938 263 Q CB -0.397 28.215 28.738 -0.211 0.000 1.081 263 Q HN 0.026 nan 8.270 nan 0.000 0.517 264 A N 1.340 123.797 122.820 -0.606 0.000 2.488 264 A HA 0.406 4.723 4.320 -0.005 0.000 0.249 264 A C -0.338 177.124 177.584 -0.204 0.000 1.083 264 A CA -0.208 51.467 52.037 -0.604 0.000 0.768 264 A CB 0.531 19.228 19.000 -0.504 0.000 1.017 264 A HN 0.155 nan 8.150 nan 0.000 0.496 265 V N 6.386 126.264 119.914 -0.061 0.000 2.325 265 V HA 0.256 4.373 4.120 -0.005 0.000 0.280 265 V C -2.396 173.701 176.094 0.005 0.000 1.016 265 V CA -1.412 60.876 62.300 -0.021 0.000 0.818 265 V CB 1.397 33.256 31.823 0.060 0.000 1.019 265 V HN 0.783 nan 8.190 nan 0.000 0.434 266 P HA 0.103 nan 4.420 nan 0.000 0.263 266 P C -0.525 176.784 177.300 0.015 0.000 1.195 266 P CA 0.220 63.286 63.100 -0.057 0.000 0.762 266 P CB 0.663 32.242 31.700 -0.201 0.000 0.799 267 V N 4.747 124.721 119.914 0.100 0.000 2.284 267 V HA 0.212 4.329 4.120 -0.005 0.000 0.274 267 V C 0.385 176.626 176.094 0.245 0.000 1.023 267 V CA -0.305 62.113 62.300 0.196 0.000 0.808 267 V CB 0.775 32.735 31.823 0.229 0.000 1.035 267 V HN 0.630 nan 8.190 nan 0.000 0.445 268 D N 3.857 124.421 120.400 0.275 0.000 2.627 268 D HA 0.215 4.852 4.640 -0.005 0.000 0.259 268 D C 1.369 177.877 176.300 0.348 0.000 1.164 268 D CA -0.517 53.656 54.000 0.288 0.000 1.087 268 D CB 1.976 42.968 40.800 0.321 0.000 1.217 268 D HN 0.103 nan 8.370 nan 0.000 0.630 269 V N 0.069 120.145 119.914 0.269 0.000 2.343 269 V HA -0.239 3.879 4.120 -0.005 0.000 0.247 269 V C 2.273 178.516 176.094 0.249 0.000 1.051 269 V CA 1.730 64.143 62.300 0.188 0.000 1.036 269 V CB -0.958 30.889 31.823 0.039 0.000 0.654 269 V HN 0.459 nan 8.190 nan 0.000 0.451 270 H N -0.823 118.435 119.070 0.314 0.000 2.290 270 H HA -0.122 4.431 4.556 -0.005 0.000 0.298 270 H C 2.363 177.885 175.328 0.323 0.000 1.087 270 H CA 2.111 58.336 56.048 0.295 0.000 1.291 270 H CB -0.275 29.642 29.762 0.258 0.000 1.369 270 H HN 0.348 nan 8.280 nan 0.000 0.492 271 M N -0.976 118.903 119.600 0.465 0.000 2.358 271 M HA -0.174 4.303 4.480 -0.005 0.000 0.264 271 M C 2.058 178.548 176.300 0.317 0.000 1.064 271 M CA 0.703 56.195 55.300 0.320 0.000 1.093 271 M CB -1.132 31.597 32.600 0.215 0.000 1.401 271 M HN 0.317 nan 8.290 nan 0.000 0.440 272 W N 0.089 121.517 121.300 0.213 0.000 2.407 272 W HA -0.132 4.525 4.660 -0.005 0.000 0.305 272 W C 2.756 179.403 176.519 0.214 0.000 1.196 272 W CA 1.790 59.237 57.345 0.170 0.000 1.311 272 W CB -0.736 28.805 29.460 0.134 0.000 1.135 272 W HN 0.392 nan 8.180 nan 0.000 0.514 273 H N -0.459 118.807 119.070 0.326 0.000 2.321 273 H HA -0.186 4.367 4.556 -0.005 0.000 0.300 273 H C 2.130 177.562 175.328 0.174 0.000 1.087 273 H CA 2.034 58.210 56.048 0.212 0.000 1.319 273 H CB -0.169 29.676 29.762 0.138 0.000 1.379 273 H HN 0.053 nan 8.280 nan 0.000 0.501 274 I N 0.804 121.486 120.570 0.187 0.000 2.163 274 I HA -0.290 3.877 4.170 -0.005 0.000 0.243 274 I C 2.956 179.214 176.117 0.235 0.000 1.085 274 I CA 1.012 62.396 61.300 0.140 0.000 1.347 274 I CB -0.440 37.699 38.000 0.231 0.000 1.044 274 I HN 0.346 nan 8.210 nan 0.000 0.408 275 A N 0.176 123.141 122.820 0.241 0.000 1.883 275 A HA -0.273 4.044 4.320 -0.005 0.000 0.217 275 A C 2.264 179.909 177.584 0.102 0.000 1.186 275 A CA 1.716 53.830 52.037 0.129 0.000 0.624 275 A CB -0.678 18.116 19.000 -0.342 0.000 0.822 275 A HN 0.470 nan 8.150 nan 0.000 0.444 276 Q N -1.315 118.510 119.800 0.041 0.000 2.046 276 Q HA -0.155 4.182 4.340 -0.005 0.000 0.200 276 Q C 2.482 178.508 176.000 0.045 0.000 0.975 276 Q CA 1.551 57.367 55.803 0.023 0.000 0.836 276 Q CB -0.181 28.600 28.738 0.071 0.000 0.896 276 Q HN 0.664 nan 8.270 nan 0.000 0.428 277 R N 0.457 120.962 120.500 0.009 0.000 2.062 277 R HA -0.118 4.220 4.340 -0.005 0.000 0.229 277 R C 0.870 177.105 176.300 -0.107 0.000 1.128 277 R CA 1.560 57.623 56.100 -0.063 0.000 0.960 277 R CB 0.229 30.389 30.300 -0.233 0.000 0.855 277 R HN 0.242 nan 8.270 nan 0.000 0.432 278 D N -1.326 118.972 120.400 -0.169 0.000 2.360 278 D HA -0.022 4.615 4.640 -0.005 0.000 0.210 278 D C 0.277 176.173 176.300 -0.673 0.000 1.047 278 D CA 0.651 54.341 54.000 -0.516 0.000 0.854 278 D CB 0.484 40.684 40.800 -0.999 0.000 0.936 278 D HN 0.337 nan 8.370 nan 0.000 0.514 279 Y N -0.231 120.027 120.300 -0.070 0.000 2.610 279 Y HA 0.109 4.656 4.550 -0.005 0.000 0.254 279 Y C 0.687 176.601 175.900 0.023 0.000 1.110 279 Y CA -0.333 57.776 58.100 0.016 0.000 1.238 279 Y CB 0.533 39.053 38.460 0.099 0.000 1.322 279 Y HN -0.259 nan 8.280 nan 0.000 0.547 280 S N -0.108 115.669 115.700 0.128 0.000 3.587 280 S HA -0.274 4.193 4.470 -0.005 0.000 0.337 280 S C -0.025 174.677 174.600 0.171 0.000 1.119 280 S CA 0.681 58.961 58.200 0.134 0.000 0.976 280 S CB -1.705 61.551 63.200 0.094 0.000 0.922 280 S HN 0.629 nan 8.310 nan 0.000 0.503 281 W N 1.906 123.104 121.300 -0.170 0.000 2.170 281 W HA 0.523 5.181 4.660 -0.004 0.000 0.336 281 W C 0.386 176.657 176.519 -0.415 0.000 1.283 281 W CA 0.619 57.724 57.345 -0.402 0.000 1.224 281 W CB 0.424 29.377 29.460 -0.845 0.000 1.132 281 W HN 0.340 nan 8.180 nan 0.000 0.571 282 H N 3.286 121.519 119.070 -1.394 0.000 3.046 282 H HA 0.314 4.867 4.556 -0.005 0.000 0.363 282 H C -2.356 171.844 175.328 -1.880 0.000 1.203 282 H CA -1.931 53.368 56.048 -1.248 0.000 1.169 282 H CB 1.464 30.872 29.762 -0.590 0.000 1.851 282 H HN 0.104 nan 8.280 nan 0.000 0.546 283 P HA 0.021 nan 4.420 nan 0.000 0.267 283 P C 0.514 177.555 177.300 -0.432 0.000 1.205 283 P CA 0.200 62.865 63.100 -0.725 0.000 0.765 283 P CB 0.863 32.454 31.700 -0.182 0.000 0.828 284 T N -2.408 111.959 114.554 -0.313 0.000 2.964 284 T HA 0.005 4.352 4.350 -0.005 0.000 0.249 284 T C 1.213 175.856 174.700 -0.094 0.000 1.000 284 T CA 0.783 62.764 62.100 -0.198 0.000 0.992 284 T CB -0.529 68.223 68.868 -0.194 0.000 1.087 284 T HN 0.389 nan 8.240 nan 0.000 0.489 285 T N -1.391 113.133 114.554 -0.049 0.000 3.010 285 T HA 0.536 4.883 4.350 -0.005 0.000 0.257 285 T C 1.002 175.705 174.700 0.005 0.000 1.020 285 T CA 0.278 62.370 62.100 -0.013 0.000 0.938 285 T CB -0.281 68.593 68.868 0.010 0.000 1.049 285 T HN 0.591 nan 8.240 nan 0.000 0.522 286 S N 0.298 116.006 115.700 0.013 0.000 2.585 286 S HA 0.670 5.137 4.470 -0.005 0.000 0.277 286 S C 1.344 175.957 174.600 0.022 0.000 1.241 286 S CA -0.154 58.070 58.200 0.039 0.000 1.041 286 S CB 0.670 63.925 63.200 0.092 0.000 0.987 286 S HN 0.512 nan 8.310 nan 0.000 0.512 287 Q N 0.904 120.719 119.800 0.026 0.000 2.083 287 Q HA 0.509 4.846 4.340 -0.005 0.000 0.198 287 Q C 1.325 177.341 176.000 0.026 0.000 0.969 287 Q CA 1.424 57.238 55.803 0.017 0.000 0.838 287 Q CB -1.246 27.501 28.738 0.015 0.000 0.900 287 Q HN 1.738 nan 8.270 nan 0.000 0.436 288 A N 0.223 123.070 122.820 0.046 0.000 2.466 288 A HA 0.512 4.829 4.320 -0.005 0.000 0.238 288 A C 1.479 179.110 177.584 0.078 0.000 1.074 288 A CA 0.687 52.759 52.037 0.058 0.000 0.774 288 A CB 0.125 19.168 19.000 0.072 0.000 1.015 288 A HN 0.795 nan 8.150 nan 0.000 0.498 289 K N 1.293 121.739 120.400 0.076 0.000 2.276 289 K HA 0.415 4.732 4.320 -0.005 0.000 0.198 289 K C 1.083 177.796 176.600 0.187 0.000 1.052 289 K CA 1.334 57.683 56.287 0.104 0.000 0.984 289 K CB -0.499 32.043 32.500 0.070 0.000 0.836 289 K HN 1.397 nan 8.250 nan 0.000 0.490 290 G N 0.191 109.051 108.800 0.100 0.000 2.828 290 G HA2 0.538 4.495 3.960 -0.005 0.000 0.244 290 G HA3 0.538 4.495 3.960 -0.005 0.000 0.244 290 G C -2.820 171.944 174.900 -0.226 0.000 1.365 290 G CA -1.454 43.619 45.100 -0.046 0.000 1.041 290 G HN 0.127 nan 8.290 nan 0.000 0.560 291 P HA 0.221 nan 4.420 nan 0.000 0.267 291 P C -0.368 176.823 177.300 -0.182 0.000 1.209 291 P CA 0.281 62.981 63.100 -0.667 0.000 0.763 291 P CB 1.075 32.223 31.700 -0.919 0.000 0.816 292 S N 3.100 118.807 115.700 0.011 0.000 2.588 292 S HA 0.518 4.986 4.470 -0.005 0.000 0.269 292 S C -2.364 172.290 174.600 0.089 0.000 1.157 292 S CA -1.392 56.831 58.200 0.039 0.000 0.824 292 S CB 1.594 64.827 63.200 0.056 0.000 1.126 292 S HN 0.115 nan 8.310 nan 0.000 0.464 293 P HA -0.094 nan 4.420 nan 0.000 0.218 293 P C 1.647 179.001 177.300 0.091 0.000 1.146 293 P CA 2.412 65.557 63.100 0.074 0.000 0.813 293 P CB -0.303 31.426 31.700 0.049 0.000 0.778 294 Q N 0.438 120.295 119.800 0.096 0.000 2.062 294 Q HA -0.088 4.249 4.340 -0.005 0.000 0.196 294 Q C 2.280 178.375 176.000 0.159 0.000 0.967 294 Q CA 2.345 58.209 55.803 0.102 0.000 0.832 294 Q CB -2.201 26.585 28.738 0.081 0.000 0.899 294 Q HN 0.486 nan 8.270 nan 0.000 0.442 295 T N -1.090 113.600 114.554 0.227 0.000 2.746 295 T HA -0.169 4.178 4.350 -0.005 0.000 0.267 295 T C 1.697 176.636 174.700 0.397 0.000 1.039 295 T CA 1.395 63.720 62.100 0.375 0.000 1.142 295 T CB -0.608 68.586 68.868 0.542 0.000 0.866 295 T HN 0.700 nan 8.240 nan 0.000 0.444 296 N N 1.129 120.052 118.700 0.372 0.000 2.149 296 N HA -0.110 4.628 4.740 -0.005 0.000 0.188 296 N C 2.012 177.624 175.510 0.170 0.000 1.019 296 N CA 1.235 54.486 53.050 0.335 0.000 0.857 296 N CB -0.188 38.461 38.487 0.270 0.000 0.997 296 N HN 0.506 nan 8.380 nan 0.000 0.426 297 K N 1.506 121.987 120.400 0.135 0.000 2.097 297 K HA -0.151 4.167 4.320 -0.005 0.000 0.205 297 K C 1.917 178.555 176.600 0.064 0.000 1.050 297 K CA 1.082 57.412 56.287 0.072 0.000 0.938 297 K CB 0.088 32.615 32.500 0.046 0.000 0.718 297 K HN 0.142 nan 8.250 nan 0.000 0.442 298 E N 0.688 120.957 120.200 0.115 0.000 2.077 298 E HA -0.186 4.161 4.350 -0.005 0.000 0.193 298 E C 2.079 178.695 176.600 0.026 0.000 0.989 298 E CA 0.784 57.270 56.400 0.143 0.000 0.800 298 E CB -0.019 29.847 29.700 0.276 0.000 0.746 298 E HN 0.331 nan 8.360 nan 0.000 0.452 299 L N 0.168 121.271 121.223 -0.200 0.000 2.042 299 L HA -0.139 4.198 4.340 -0.005 0.000 0.210 299 L C 2.412 179.067 176.870 -0.359 0.000 1.076 299 L CA 1.556 55.934 54.840 -0.770 0.000 0.749 299 L CB -0.687 40.818 42.059 -0.923 0.000 0.893 299 L HN 0.324 nan 8.230 nan 0.000 0.432 300 G N -0.404 108.346 108.800 -0.083 0.000 2.446 300 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.217 300 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.217 300 G C 1.341 176.240 174.900 -0.001 0.000 1.168 300 G CA 0.799 45.922 45.100 0.039 0.000 0.771 300 G HN 0.378 nan 8.290 nan 0.000 0.551 301 N N -0.055 118.634 118.700 -0.018 0.000 2.244 301 N HA -0.080 4.658 4.740 -0.005 0.000 0.183 301 N C 1.855 177.310 175.510 -0.092 0.000 1.016 301 N CA 0.832 53.870 53.050 -0.020 0.000 0.866 301 N CB -0.280 38.217 38.487 0.015 0.000 0.980 301 N HN 0.369 nan 8.380 nan 0.000 0.430 302 F N 1.151 120.910 119.950 -0.318 0.000 2.102 302 F HA -0.088 4.436 4.527 -0.004 0.000 0.298 302 F C 1.951 177.383 175.800 -0.613 0.000 1.105 302 F CA 1.289 59.000 58.000 -0.482 0.000 1.239 302 F CB -0.714 37.808 39.000 -0.797 0.000 0.991 302 F HN -0.117 nan 8.300 nan 0.000 0.474 303 F N 0.273 119.798 119.950 -0.708 0.000 2.216 303 F HA -0.106 4.418 4.527 -0.005 0.000 0.300 303 F C 2.630 178.056 175.800 -0.623 0.000 1.085 303 F CA 1.071 58.485 58.000 -0.977 0.000 1.326 303 F CB -0.409 38.214 39.000 -0.629 0.000 1.027 303 F HN -0.156 nan 8.300 nan 0.000 0.497 304 R N 0.061 120.464 120.500 -0.163 0.000 2.092 304 R HA -0.127 4.210 4.340 -0.005 0.000 0.231 304 R C 2.373 178.604 176.300 -0.115 0.000 1.119 304 R CA 1.573 57.636 56.100 -0.061 0.000 0.970 304 R CB -0.416 29.879 30.300 -0.008 0.000 0.864 304 R HN 0.283 nan 8.270 nan 0.000 0.440 305 S N 0.102 115.671 115.700 -0.219 0.000 2.522 305 S HA -0.066 4.401 4.470 -0.005 0.000 0.227 305 S C 1.738 176.174 174.600 -0.273 0.000 0.986 305 S CA 0.439 58.527 58.200 -0.187 0.000 0.929 305 S CB 0.064 63.171 63.200 -0.154 0.000 0.769 305 S HN 0.199 nan 8.310 nan 0.000 0.529 306 L N -0.230 120.689 121.223 -0.506 0.000 2.200 306 L HA 0.383 4.720 4.340 -0.005 0.000 0.200 306 L C 1.828 178.534 176.870 -0.273 0.000 1.072 306 L CA 1.197 55.687 54.840 -0.585 0.000 0.787 306 L CB -0.494 40.849 42.059 -1.194 0.000 0.957 306 L HN 0.316 nan 8.230 nan 0.000 0.459 307 W N 0.173 121.393 121.300 -0.133 0.000 2.872 307 W HA 0.567 5.224 4.660 -0.005 0.000 0.266 307 W C 1.232 177.862 176.519 0.185 0.000 1.276 307 W CA 0.761 58.083 57.345 -0.038 0.000 1.471 307 W CB -1.059 28.227 29.460 -0.289 0.000 1.071 307 W HN 0.338 nan 8.180 nan 0.000 0.619 308 G N 0.379 109.361 108.800 0.303 0.000 2.472 308 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.205 308 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.205 308 G C -1.997 173.031 174.900 0.214 0.000 1.270 308 G CA -0.285 44.974 45.100 0.267 0.000 0.974 308 G HN -0.170 nan 8.290 nan 0.000 0.542 309 P HA 0.045 nan 4.420 nan 0.000 0.219 309 P C 0.770 178.081 177.300 0.019 0.000 1.146 309 P CA 1.413 64.567 63.100 0.090 0.000 0.808 309 P CB -0.065 31.703 31.700 0.114 0.000 0.779 310 Y N -1.573 118.786 120.300 0.099 0.000 2.708 310 Y HA 0.444 4.991 4.550 -0.005 0.000 0.287 310 Y C 1.937 177.957 175.900 0.201 0.000 1.145 310 Y CA -0.564 57.600 58.100 0.107 0.000 1.249 310 Y CB -0.895 37.594 38.460 0.049 0.000 1.152 310 Y HN -0.104 nan 8.280 nan 0.000 0.532 311 A N 0.017 122.974 122.820 0.228 0.000 1.986 311 A HA -0.195 4.122 4.320 -0.005 0.000 0.220 311 A C 2.540 180.139 177.584 0.024 0.000 1.171 311 A CA 2.014 54.160 52.037 0.181 0.000 0.640 311 A CB -1.027 18.120 19.000 0.246 0.000 0.811 311 A HN 0.569 nan 8.150 nan 0.000 0.451 312 G N -1.629 107.201 108.800 0.051 0.000 2.418 312 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.217 312 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.217 312 G C 1.255 176.146 174.900 -0.014 0.000 1.158 312 G CA 0.959 46.055 45.100 -0.005 0.000 0.771 312 G HN 0.629 nan 8.290 nan 0.000 0.545 313 W N 1.084 122.287 121.300 -0.162 0.000 2.402 313 W HA 0.255 4.912 4.660 -0.004 0.000 0.286 313 W C 2.885 179.059 176.519 -0.576 0.000 1.221 313 W CA 0.752 58.031 57.345 -0.111 0.000 1.257 313 W CB -0.540 29.131 29.460 0.353 0.000 1.120 313 W HN 0.280 nan 8.180 nan 0.000 0.551 314 A N -0.308 121.868 122.820 -1.073 0.000 1.897 314 A HA -0.214 4.103 4.320 -0.005 0.000 0.215 314 A C 2.067 178.931 177.584 -1.200 0.000 1.181 314 A CA 1.591 52.434 52.037 -1.990 0.000 0.620 314 A CB -0.864 16.158 19.000 -3.297 0.000 0.821 314 A HN 0.284 nan 8.150 nan 0.000 0.443 315 Q N 0.334 119.627 119.800 -0.846 0.000 2.135 315 Q HA -0.195 4.142 4.340 -0.005 0.000 0.204 315 Q C 2.098 177.916 176.000 -0.302 0.000 0.981 315 Q CA 2.042 57.564 55.803 -0.468 0.000 0.856 315 Q CB -0.471 28.106 28.738 -0.269 0.000 0.902 315 Q HN 0.549 nan 8.270 nan 0.000 0.425 316 A N 0.102 122.751 122.820 -0.284 0.000 1.972 316 A HA -0.099 4.218 4.320 -0.005 0.000 0.219 316 A C 2.338 179.856 177.584 -0.109 0.000 1.169 316 A CA 1.510 53.438 52.037 -0.182 0.000 0.635 316 A CB -0.545 18.323 19.000 -0.219 0.000 0.810 316 A HN 0.266 nan 8.150 nan 0.000 0.446 317 V N 0.196 120.014 119.914 -0.160 0.000 2.307 317 V HA -0.224 3.893 4.120 -0.005 0.000 0.245 317 V C 2.536 178.490 176.094 -0.235 0.000 1.045 317 V CA 1.856 64.073 62.300 -0.139 0.000 1.024 317 V CB -0.746 30.986 31.823 -0.152 0.000 0.651 317 V HN 0.569 nan 8.190 nan 0.000 0.449 318 L N -1.269 119.814 121.223 -0.232 0.000 2.093 318 L HA -0.144 4.194 4.340 -0.005 0.000 0.208 318 L C 2.417 179.215 176.870 -0.121 0.000 1.085 318 L CA 1.708 56.442 54.840 -0.177 0.000 0.755 318 L CB -0.680 41.362 42.059 -0.028 0.000 0.904 318 L HN 0.348 nan 8.230 nan 0.000 0.435 319 F N 0.737 120.563 119.950 -0.207 0.000 2.102 319 F HA -0.278 4.246 4.527 -0.005 0.000 0.298 319 F C 2.933 178.589 175.800 -0.241 0.000 1.105 319 F CA 1.841 59.728 58.000 -0.187 0.000 1.239 319 F CB -0.299 38.595 39.000 -0.177 0.000 0.991 319 F HN -0.021 nan 8.300 nan 0.000 0.474 320 S N 0.066 115.714 115.700 -0.086 0.000 2.370 320 S HA -0.214 4.253 4.470 -0.005 0.000 0.226 320 S C 2.277 176.636 174.600 -0.401 0.000 1.033 320 S CA 1.393 59.477 58.200 -0.194 0.000 1.011 320 S CB -0.870 62.274 63.200 -0.093 0.000 0.852 320 S HN 0.522 nan 8.310 nan 0.000 0.457 321 A N 0.553 123.005 122.820 -0.614 0.000 1.930 321 A HA -0.082 4.235 4.320 -0.005 0.000 0.217 321 A C 1.898 179.139 177.584 -0.570 0.000 1.175 321 A CA 1.945 53.310 52.037 -1.119 0.000 0.627 321 A CB -1.039 17.132 19.000 -1.380 0.000 0.815 321 A HN 0.652 nan 8.150 nan 0.000 0.443 322 D N -0.591 119.582 120.400 -0.380 0.000 2.269 322 D HA -0.032 4.605 4.640 -0.005 0.000 0.208 322 D C 1.760 177.938 176.300 -0.204 0.000 0.963 322 D CA 0.612 54.492 54.000 -0.199 0.000 0.864 322 D CB -0.089 40.663 40.800 -0.080 0.000 0.936 322 D HN 0.454 nan 8.370 nan 0.000 0.505 323 L N -0.160 120.839 121.223 -0.373 0.000 2.095 323 L HA 0.042 4.379 4.340 -0.005 0.000 0.204 323 L C 1.380 178.189 176.870 -0.101 0.000 1.080 323 L CA 0.532 55.194 54.840 -0.296 0.000 0.759 323 L CB -0.243 41.593 42.059 -0.371 0.000 0.914 323 L HN -0.079 nan 8.230 nan 0.000 0.439 324 R N 0.848 121.298 120.500 -0.084 0.000 4.739 324 R HA 0.040 4.377 4.340 -0.005 0.000 0.203 324 R C -0.018 176.326 176.300 0.073 0.000 2.125 324 R CA 0.085 56.215 56.100 0.050 0.000 1.743 324 R CB -0.864 29.551 30.300 0.190 0.000 1.271 324 R HN 0.279 nan 8.270 nan 0.000 0.746 325 Q N 0.000 119.826 119.800 0.044 0.000 2.315 325 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 325 Q CA 0.000 55.843 55.803 0.066 0.000 1.022 325 Q CB 0.000 28.772 28.738 0.057 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481