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_J DATA FIRST_RESID 4 DATA SEQUENCE HGFLVTRHSQ TTDDPQcPPG TKILYHGYSL LYVQGNERAH GQDLGTAGSc DATA SEQUENCE LRKFSTMPFL FcNINNVcNF ASRNDYSYWL STPEPMPMSM APITGENIRP DATA SEQUENCE FISRcAVcEA PAMVMAVHSQ TIQIPQcPTG WSSLWIGYSF VMHTSAGAEG DATA SEQUENCE SGQALASPGS cLEEFRSAPF IEcHGRGTcN YYANAYSFWL ATIERSEMFK DATA SEQUENCE KPTPSTLKAG ELRTHVSRcQ VcMR 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.248 175.328 -0.134 0.000 0.993 4 H CA 0.000 56.073 56.048 0.041 0.000 1.023 4 H CB 0.000 29.803 29.762 0.068 0.000 1.292 5 G N 1.681 110.525 108.800 0.073 0.000 2.414 5 G HA2 -0.220 3.740 3.960 0.000 0.000 0.256 5 G HA3 -0.220 3.740 3.960 0.000 0.000 0.256 5 G C -0.446 174.389 174.900 -0.108 0.000 1.128 5 G CA -0.136 44.956 45.100 -0.012 0.000 0.944 5 G HN 0.091 nan 8.290 nan 0.000 0.500 6 F N -0.610 119.369 119.950 0.048 0.000 2.371 6 F HA 0.775 5.302 4.527 0.000 0.000 0.329 6 F C 1.110 176.931 175.800 0.035 0.000 1.107 6 F CA -0.688 57.337 58.000 0.042 0.000 1.137 6 F CB 1.032 40.053 39.000 0.035 0.000 1.214 6 F HN 0.077 nan 8.300 nan 0.000 0.536 7 L N 2.034 123.384 121.223 0.211 0.000 2.341 7 L HA 0.785 5.125 4.340 0.000 0.000 0.267 7 L C -1.100 175.854 176.870 0.141 0.000 1.009 7 L CA -1.116 53.804 54.840 0.132 0.000 0.819 7 L CB 2.237 44.346 42.059 0.083 0.000 1.323 7 L HN 0.376 nan 8.230 nan 0.000 0.425 8 V N 1.001 120.981 119.914 0.110 0.000 2.733 8 V HA 0.567 4.687 4.120 0.000 0.000 0.306 8 V C -0.646 175.513 176.094 0.108 0.000 1.084 8 V CA 0.026 62.410 62.300 0.141 0.000 0.905 8 V CB 2.498 34.420 31.823 0.165 0.000 1.010 8 V HN 0.817 nan 8.190 nan 0.000 0.424 9 T N 7.059 121.690 114.554 0.128 0.000 2.824 9 T HA 0.607 4.957 4.350 0.000 0.000 0.280 9 T C -0.528 174.163 174.700 -0.015 0.000 0.995 9 T CA -0.406 61.687 62.100 -0.012 0.000 1.009 9 T CB 1.238 70.090 68.868 -0.026 0.000 0.955 9 T HN 0.785 nan 8.240 nan 0.000 0.452 10 R N 1.444 121.787 120.500 -0.262 0.000 2.686 10 R HA 0.398 4.738 4.340 0.000 0.000 0.286 10 R C -1.228 174.743 176.300 -0.549 0.000 0.969 10 R CA -0.696 55.149 56.100 -0.425 0.000 0.898 10 R CB 0.945 30.998 30.300 -0.412 0.000 1.183 10 R HN 0.683 nan 8.270 nan 0.000 0.456 11 H N 1.792 120.759 119.070 -0.172 0.000 2.539 11 H HA 0.123 4.679 4.556 0.000 0.000 0.332 11 H C 0.633 175.903 175.328 -0.098 0.000 1.031 11 H CA -0.227 55.785 56.048 -0.060 0.000 1.206 11 H CB 2.377 32.155 29.762 0.026 0.000 1.446 11 H HN 0.790 nan 8.280 nan 0.000 0.496 12 S N 2.172 117.895 115.700 0.038 0.000 2.436 12 S HA -0.131 4.339 4.470 0.000 0.000 0.228 12 S C 0.780 175.401 174.600 0.035 0.000 1.014 12 S CA 0.508 58.708 58.200 0.001 0.000 0.950 12 S CB 0.068 63.266 63.200 -0.004 0.000 0.784 12 S HN 0.765 nan 8.310 nan 0.000 0.504 13 Q N 0.928 120.780 119.800 0.086 0.000 2.481 13 Q HA -0.162 4.178 4.340 0.000 0.000 0.258 13 Q C 0.095 176.126 176.000 0.053 0.000 0.961 13 Q CA 1.025 56.876 55.803 0.081 0.000 1.121 13 Q CB -2.487 26.289 28.738 0.064 0.000 1.503 13 Q HN 0.945 nan 8.270 nan 0.000 0.544 14 T N -6.431 108.147 114.554 0.040 0.000 2.754 14 T HA 0.442 4.792 4.350 0.000 0.000 0.296 14 T C 0.895 175.600 174.700 0.008 0.000 1.205 14 T CA -0.178 61.928 62.100 0.010 0.000 1.009 14 T CB 1.439 70.303 68.868 -0.007 0.000 1.368 14 T HN 0.102 nan 8.240 nan 0.000 0.509 15 T N -1.602 112.942 114.554 -0.017 0.000 3.160 15 T HA 0.159 4.509 4.350 0.000 0.000 0.257 15 T C 0.016 174.693 174.700 -0.038 0.000 1.147 15 T CA 0.176 62.264 62.100 -0.020 0.000 1.064 15 T CB -0.481 68.365 68.868 -0.037 0.000 0.949 15 T HN 0.597 nan 8.240 nan 0.000 0.526 16 D N 2.393 122.769 120.400 -0.041 0.000 2.225 16 D HA 0.248 4.888 4.640 0.000 0.000 0.249 16 D C -0.462 175.792 176.300 -0.077 0.000 1.052 16 D CA -0.441 53.521 54.000 -0.063 0.000 0.909 16 D CB 1.055 41.824 40.800 -0.052 0.000 1.186 16 D HN 0.221 nan 8.370 nan 0.000 0.431 17 D N 2.416 122.732 120.400 -0.141 0.000 2.425 17 D HA 0.116 4.756 4.640 0.000 0.000 0.247 17 D C -1.770 174.489 176.300 -0.068 0.000 1.147 17 D CA -0.690 53.202 54.000 -0.181 0.000 0.879 17 D CB 0.629 41.081 40.800 -0.581 0.000 1.179 17 D HN 0.127 nan 8.370 nan 0.000 0.456 18 P HA 0.092 nan 4.420 nan 0.000 0.274 18 P C -0.601 176.738 177.300 0.065 0.000 1.237 18 P CA -0.454 62.647 63.100 0.002 0.000 0.793 18 P CB 1.059 32.726 31.700 -0.056 0.000 0.977 19 Q N 0.351 120.167 119.800 0.028 0.000 2.230 19 Q HA 0.324 4.664 4.340 0.000 0.000 0.253 19 Q C -0.767 175.256 176.000 0.039 0.000 0.919 19 Q CA -0.506 55.331 55.803 0.058 0.000 0.908 19 Q CB 0.767 29.529 28.738 0.040 0.000 1.245 19 Q HN 0.466 nan 8.270 nan 0.000 0.437 20 c N 5.385 124.012 118.600 0.044 0.000 2.653 20 c HA 0.241 4.811 4.570 0.000 0.000 0.421 20 c C -1.871 172.269 174.090 0.082 0.000 1.334 20 c CA -0.935 55.419 56.329 0.042 0.000 1.885 20 c CB -0.670 41.850 42.510 0.018 0.000 2.645 20 c HN 0.731 nan 8.230 nan 0.000 0.601 21 P HA 0.159 nan 4.420 nan 0.000 0.270 21 P C -2.518 174.848 177.300 0.110 0.000 1.223 21 P CA -0.679 62.529 63.100 0.179 0.000 0.785 21 P CB -0.211 31.673 31.700 0.307 0.000 0.923 22 P HA 0.031 nan 4.420 nan 0.000 0.261 22 P C 0.877 178.203 177.300 0.043 0.000 1.183 22 P CA 1.619 64.754 63.100 0.059 0.000 0.761 22 P CB -0.163 31.569 31.700 0.055 0.000 0.785 23 G N 1.718 110.536 108.800 0.030 0.000 2.176 23 G HA2 -0.184 3.776 3.960 0.000 0.000 0.232 23 G HA3 -0.184 3.776 3.960 0.000 0.000 0.232 23 G C 0.223 175.135 174.900 0.019 0.000 0.986 23 G CA 0.218 45.328 45.100 0.015 0.000 0.643 23 G HN 0.830 nan 8.290 nan 0.000 0.522 24 T N -1.677 112.897 114.554 0.034 0.000 2.908 24 T HA 0.739 5.089 4.350 0.000 0.000 0.290 24 T C -0.438 174.279 174.700 0.028 0.000 1.034 24 T CA 0.011 62.132 62.100 0.036 0.000 1.010 24 T CB 2.424 71.324 68.868 0.053 0.000 1.068 24 T HN 0.955 nan 8.240 nan 0.000 0.481 25 K N 1.469 121.881 120.400 0.019 0.000 2.259 25 K HA 0.705 5.025 4.320 0.000 0.000 0.249 25 K C -0.672 175.919 176.600 -0.014 0.000 0.942 25 K CA -1.149 55.144 56.287 0.010 0.000 0.816 25 K CB 1.563 34.071 32.500 0.014 0.000 1.155 25 K HN 0.515 nan 8.250 nan 0.000 0.428 26 I N 3.462 124.015 120.570 -0.029 0.000 2.648 26 I HA -0.034 4.137 4.170 0.000 0.000 0.284 26 I C 0.161 176.238 176.117 -0.068 0.000 1.153 26 I CA -0.162 61.082 61.300 -0.093 0.000 1.426 26 I CB 0.326 38.273 38.000 -0.089 0.000 1.381 26 I HN 0.833 nan 8.210 nan 0.000 0.571 27 L N 6.828 127.981 121.223 -0.118 0.000 2.435 27 L HA 0.258 4.598 4.340 0.000 0.000 0.195 27 L C -0.624 176.295 176.870 0.081 0.000 1.072 27 L CA -0.173 54.664 54.840 -0.006 0.000 0.833 27 L CB -0.156 41.908 42.059 0.008 0.000 1.081 27 L HN 0.733 nan 8.230 nan 0.000 0.485 28 Y N -2.657 117.567 120.300 -0.128 0.000 2.702 28 Y HA 0.541 5.091 4.550 0.000 0.000 0.336 28 Y C -1.159 174.605 175.900 -0.227 0.000 1.203 28 Y CA -1.608 56.430 58.100 -0.104 0.000 1.072 28 Y CB 0.589 39.044 38.460 -0.008 0.000 1.327 28 Y HN -0.058 nan 8.280 nan 0.000 0.456 29 H N 0.169 119.338 119.070 0.165 0.000 2.676 29 H HA 0.926 5.482 4.556 0.000 0.000 0.352 29 H C 0.207 175.640 175.328 0.175 0.000 1.193 29 H CA -0.093 55.976 56.048 0.036 0.000 1.243 29 H CB 2.069 31.817 29.762 -0.023 0.000 1.751 29 H HN 1.101 nan 8.280 nan 0.000 0.567 30 G N -0.689 108.213 108.800 0.169 0.000 2.500 30 G HA2 0.253 4.213 3.960 0.000 0.000 0.299 30 G HA3 0.253 4.213 3.960 0.000 0.000 0.299 30 G C -1.968 172.872 174.900 -0.099 0.000 1.242 30 G CA -0.731 44.422 45.100 0.089 0.000 0.859 30 G HN 0.383 nan 8.290 nan 0.000 0.481 31 Y N 0.620 121.142 120.300 0.369 0.000 2.387 31 Y HA 0.553 5.103 4.550 0.000 0.000 0.336 31 Y C 0.714 176.977 175.900 0.604 0.000 1.067 31 Y CA -0.523 57.827 58.100 0.416 0.000 1.114 31 Y CB 2.278 40.956 38.460 0.362 0.000 1.208 31 Y HN 0.268 nan 8.280 nan 0.000 0.458 32 S N 4.091 120.222 115.700 0.718 0.000 2.498 32 S HA 0.146 4.616 4.470 0.000 0.000 0.314 32 S C -0.478 174.456 174.600 0.557 0.000 1.141 32 S CA -0.397 58.162 58.200 0.598 0.000 1.087 32 S CB -0.530 62.917 63.200 0.412 0.000 1.178 32 S HN 0.429 nan 8.310 nan 0.000 0.533 33 L N 4.884 126.282 121.223 0.292 0.000 2.290 33 L HA 0.385 4.725 4.340 0.000 0.000 0.284 33 L C 0.544 177.323 176.870 -0.153 0.000 1.078 33 L CA 0.014 54.686 54.840 -0.279 0.000 0.815 33 L CB 0.827 42.635 42.059 -0.418 0.000 1.162 33 L HN 0.529 nan 8.230 nan 0.000 0.435 34 L N 6.045 127.151 121.223 -0.195 0.000 2.185 34 L HA 0.343 4.684 4.340 0.000 0.000 0.198 34 L C -0.482 176.408 176.870 0.033 0.000 1.079 34 L CA 0.896 55.688 54.840 -0.080 0.000 0.780 34 L CB -0.083 41.913 42.059 -0.104 0.000 0.955 34 L HN 0.777 nan 8.230 nan 0.000 0.462 35 Y N -2.564 117.606 120.300 -0.218 0.000 2.741 35 Y HA 0.556 5.106 4.550 0.000 0.000 0.339 35 Y C -1.165 174.725 175.900 -0.016 0.000 1.226 35 Y CA -1.554 56.454 58.100 -0.153 0.000 1.072 35 Y CB 0.202 38.575 38.460 -0.146 0.000 1.331 35 Y HN -0.073 nan 8.280 nan 0.000 0.453 36 V N -0.437 119.511 119.914 0.057 0.000 3.046 36 V HA 0.782 4.902 4.120 0.000 0.000 0.316 36 V C -1.161 175.017 176.094 0.139 0.000 1.104 36 V CA -0.931 61.396 62.300 0.046 0.000 1.006 36 V CB 1.905 33.652 31.823 -0.127 0.000 1.058 36 V HN 1.022 nan 8.190 nan 0.000 0.440 37 Q N 0.599 120.535 119.800 0.226 0.000 2.294 37 Q HA 0.664 5.004 4.340 0.000 0.000 0.264 37 Q C -0.585 175.612 176.000 0.328 0.000 0.992 37 Q CA -0.218 55.739 55.803 0.257 0.000 0.747 37 Q CB 1.661 30.570 28.738 0.285 0.000 1.262 37 Q HN 1.329 nan 8.270 nan 0.000 0.452 38 G N 2.465 111.353 108.800 0.146 0.000 2.513 38 G HA2 0.292 4.252 3.960 0.000 0.000 0.317 38 G HA3 0.292 4.252 3.960 0.000 0.000 0.317 38 G C -0.199 174.746 174.900 0.075 0.000 1.277 38 G CA -0.504 44.709 45.100 0.188 0.000 0.955 38 G HN 0.952 nan 8.290 nan 0.000 0.484 39 N N 1.666 120.396 118.700 0.050 0.000 2.721 39 N HA -0.231 4.509 4.740 0.000 0.000 0.249 39 N C 0.476 175.998 175.510 0.020 0.000 1.072 39 N CA 0.907 53.936 53.050 -0.035 0.000 0.710 39 N CB -0.445 37.961 38.487 -0.135 0.000 0.993 39 N HN 0.916 nan 8.380 nan 0.000 0.547 40 E N -2.619 117.639 120.200 0.097 0.000 3.286 40 E HA -0.274 4.076 4.350 0.000 0.000 0.292 40 E C -0.042 176.588 176.600 0.050 0.000 0.928 40 E CA 0.888 57.347 56.400 0.097 0.000 0.982 40 E CB -0.895 28.844 29.700 0.065 0.000 1.500 40 E HN 0.572 nan 8.360 nan 0.000 0.441 41 R N 0.627 121.154 120.500 0.044 0.000 2.437 41 R HA 0.634 4.974 4.340 0.000 0.000 0.310 41 R C -0.657 175.671 176.300 0.047 0.000 0.955 41 R CA 0.118 56.227 56.100 0.016 0.000 0.851 41 R CB 1.372 31.662 30.300 -0.016 0.000 1.161 41 R HN 0.073 nan 8.270 nan 0.000 0.446 42 A N 2.818 125.666 122.820 0.047 0.000 2.340 42 A HA 0.311 4.631 4.320 0.000 0.000 0.268 42 A C -1.058 176.588 177.584 0.104 0.000 1.100 42 A CA -0.228 51.881 52.037 0.119 0.000 0.803 42 A CB 0.577 19.616 19.000 0.066 0.000 1.043 42 A HN 0.837 nan 8.150 nan 0.000 0.488 43 H N 0.199 119.287 119.070 0.030 0.000 2.934 43 H HA 0.560 5.116 4.556 0.000 0.000 0.340 43 H C 0.027 175.365 175.328 0.017 0.000 1.008 43 H CA 0.269 56.295 56.048 -0.036 0.000 1.317 43 H CB 1.062 30.777 29.762 -0.077 0.000 1.670 43 H HN 0.885 nan 8.280 nan 0.000 0.516 44 G N 2.482 111.014 108.800 -0.447 0.000 2.521 44 G HA2 0.478 4.438 3.960 0.000 0.000 0.323 44 G HA3 0.478 4.438 3.960 0.000 0.000 0.323 44 G C -1.161 173.479 174.900 -0.434 0.000 1.211 44 G CA -0.710 44.198 45.100 -0.319 0.000 0.979 44 G HN 0.537 nan 8.290 nan 0.000 0.490 45 Q N 0.678 120.357 119.800 -0.202 0.000 2.310 45 Q HA 0.173 4.513 4.340 0.000 0.000 0.270 45 Q C -1.018 174.959 176.000 -0.039 0.000 1.025 45 Q CA -0.606 55.126 55.803 -0.119 0.000 0.772 45 Q CB 2.326 31.034 28.738 -0.051 0.000 1.253 45 Q HN 0.780 nan 8.270 nan 0.000 0.450 46 D N 3.169 123.558 120.400 -0.019 0.000 2.531 46 D HA -0.046 4.594 4.640 0.000 0.000 0.239 46 D C 0.925 177.289 176.300 0.107 0.000 1.144 46 D CA 0.156 54.172 54.000 0.026 0.000 0.869 46 D CB 0.950 41.770 40.800 0.034 0.000 1.160 46 D HN 0.567 nan 8.370 nan 0.000 0.484 47 L N 3.507 124.812 121.223 0.137 0.000 2.450 47 L HA -0.095 4.245 4.340 0.000 0.000 0.224 47 L C 2.266 179.364 176.870 0.380 0.000 1.149 47 L CA 0.980 55.979 54.840 0.264 0.000 0.816 47 L CB -0.194 41.988 42.059 0.205 0.000 0.932 47 L HN 0.522 nan 8.230 nan 0.000 0.449 48 G N -0.957 108.000 108.800 0.262 0.000 3.042 48 G HA2 -0.006 3.954 3.960 0.000 0.000 0.212 48 G HA3 -0.006 3.954 3.960 0.000 0.000 0.212 48 G C 0.691 175.706 174.900 0.191 0.000 1.166 48 G CA 0.514 45.766 45.100 0.253 0.000 0.767 48 G HN 0.368 nan 8.290 nan 0.000 0.546 49 T N -3.661 110.995 114.554 0.171 0.000 2.950 49 T HA 0.627 4.977 4.350 0.000 0.000 0.288 49 T C 1.456 176.237 174.700 0.135 0.000 1.035 49 T CA 0.160 62.340 62.100 0.133 0.000 1.028 49 T CB 1.974 70.906 68.868 0.108 0.000 1.109 49 T HN 0.102 nan 8.240 nan 0.000 0.514 50 A N 0.870 123.761 122.820 0.118 0.000 2.125 50 A HA 0.202 4.522 4.320 0.000 0.000 0.219 50 A C 2.292 179.993 177.584 0.194 0.000 1.156 50 A CA 1.463 53.585 52.037 0.141 0.000 0.671 50 A CB -1.472 17.628 19.000 0.166 0.000 0.794 50 A HN 1.141 nan 8.150 nan 0.000 0.459 51 G N -0.033 108.859 108.800 0.154 0.000 2.470 51 G HA2 -0.113 3.847 3.960 0.000 0.000 0.220 51 G HA3 -0.113 3.847 3.960 0.000 0.000 0.220 51 G C 1.594 176.582 174.900 0.147 0.000 1.121 51 G CA 1.339 46.523 45.100 0.139 0.000 0.766 51 G HN 0.872 nan 8.290 nan 0.000 0.553 52 S N -2.020 113.789 115.700 0.182 0.000 2.605 52 S HA 0.197 4.667 4.470 0.000 0.000 0.217 52 S C 0.527 175.332 174.600 0.342 0.000 0.958 52 S CA -0.290 58.041 58.200 0.217 0.000 0.919 52 S CB -0.174 63.181 63.200 0.258 0.000 0.780 52 S HN 0.166 nan 8.310 nan 0.000 0.507 53 c N 2.486 121.278 118.600 0.320 0.000 2.437 53 c HA 0.620 5.190 4.570 0.000 0.000 0.307 53 c C -0.440 173.924 174.090 0.458 0.000 1.093 53 c CA -1.040 55.511 56.329 0.370 0.000 1.463 53 c CB -1.026 41.599 42.510 0.192 0.000 1.926 53 c HN 0.625 nan 8.230 nan 0.000 0.420 54 L N 6.315 127.833 121.223 0.493 0.000 2.307 54 L HA 0.503 4.843 4.340 0.000 0.000 0.282 54 L C 1.427 178.580 176.870 0.472 0.000 1.051 54 L CA -0.401 54.713 54.840 0.456 0.000 0.804 54 L CB 1.265 43.625 42.059 0.501 0.000 1.197 54 L HN 0.687 nan 8.230 nan 0.000 0.431 55 R N 1.367 122.049 120.500 0.303 0.000 2.148 55 R HA -0.016 4.324 4.340 0.000 0.000 0.227 55 R C -0.132 176.389 176.300 0.369 0.000 1.103 55 R CA 0.926 57.178 56.100 0.254 0.000 0.983 55 R CB -0.044 30.285 30.300 0.049 0.000 0.874 55 R HN 0.499 nan 8.270 nan 0.000 0.451 56 K N 0.533 121.154 120.400 0.369 0.000 2.345 56 K HA 0.225 4.545 4.320 0.000 0.000 0.255 56 K C -1.251 175.518 176.600 0.282 0.000 0.934 56 K CA -0.671 55.814 56.287 0.329 0.000 0.801 56 K CB 2.012 34.614 32.500 0.170 0.000 1.137 56 K HN -0.171 nan 8.250 nan 0.000 0.424 57 F N 1.256 121.093 119.950 -0.188 0.000 2.378 57 F HA 0.596 5.123 4.527 0.000 0.000 0.325 57 F C -0.143 175.459 175.800 -0.330 0.000 1.097 57 F CA 0.065 57.722 58.000 -0.572 0.000 1.079 57 F CB 1.583 39.726 39.000 -1.428 0.000 1.240 57 F HN 0.465 nan 8.300 nan 0.000 0.519 58 S N 1.275 116.064 115.700 -1.517 0.000 2.580 58 S HA 0.188 4.658 4.470 0.000 0.000 0.281 58 S C 0.257 174.243 174.600 -1.023 0.000 1.129 58 S CA -0.094 57.574 58.200 -0.886 0.000 0.862 58 S CB 0.716 63.766 63.200 -0.251 0.000 1.090 58 S HN 1.003 nan 8.310 nan 0.000 0.451 59 T N 0.853 115.066 114.554 -0.569 0.000 3.007 59 T HA 0.114 4.464 4.350 0.000 0.000 0.270 59 T C 0.641 175.233 174.700 -0.181 0.000 1.107 59 T CA 0.931 62.859 62.100 -0.288 0.000 1.118 59 T CB -0.243 68.543 68.868 -0.138 0.000 0.889 59 T HN 0.426 nan 8.240 nan 0.000 0.506 60 M N 2.781 122.256 119.600 -0.209 0.000 1.956 60 M HA 0.403 4.883 4.480 0.000 0.000 0.256 60 M C -2.615 173.630 176.300 -0.093 0.000 0.869 60 M CA -3.121 52.007 55.300 -0.287 0.000 0.886 60 M CB 1.980 34.295 32.600 -0.475 0.000 1.739 60 M HN -0.212 nan 8.290 nan 0.000 0.381 61 P HA 0.150 nan 4.420 nan 0.000 0.249 61 P C -0.625 176.837 177.300 0.271 0.000 1.229 61 P CA 0.419 63.624 63.100 0.175 0.000 0.788 61 P CB -0.350 31.526 31.700 0.293 0.000 1.072 62 F N 0.289 120.366 119.950 0.213 0.000 2.692 62 F HA 0.733 5.260 4.527 0.000 0.000 0.320 62 F C -1.199 174.770 175.800 0.282 0.000 1.123 62 F CA -1.752 56.368 58.000 0.199 0.000 0.961 62 F CB 0.710 39.802 39.000 0.154 0.000 1.383 62 F HN -0.295 nan 8.300 nan 0.000 0.483 63 L N 0.663 122.151 121.223 0.443 0.000 2.403 63 L HA 0.810 5.150 4.340 0.000 0.000 0.253 63 L C -1.549 175.548 176.870 0.379 0.000 1.045 63 L CA -1.076 53.949 54.840 0.309 0.000 0.845 63 L CB 1.363 43.554 42.059 0.221 0.000 1.447 63 L HN 1.004 nan 8.230 nan 0.000 0.411 64 F N -0.873 119.201 119.950 0.206 0.000 2.563 64 F HA 0.879 5.406 4.527 0.000 0.000 0.316 64 F C -0.651 175.208 175.800 0.098 0.000 1.076 64 F CA -1.054 57.037 58.000 0.152 0.000 0.921 64 F CB 1.245 40.333 39.000 0.147 0.000 1.209 64 F HN 0.617 nan 8.300 nan 0.000 0.462 65 c N 2.110 120.917 118.600 0.345 0.000 2.667 65 c HA 0.753 5.323 4.570 0.000 0.000 0.323 65 c C -0.489 173.738 174.090 0.229 0.000 1.214 65 c CA -0.632 55.826 56.329 0.215 0.000 1.721 65 c CB 1.557 44.136 42.510 0.116 0.000 2.275 65 c HN 0.999 nan 8.230 nan 0.000 0.491 66 N N -0.651 118.147 118.700 0.164 0.000 2.469 66 N HA 0.560 5.300 4.740 0.000 0.000 0.286 66 N C 0.445 175.999 175.510 0.074 0.000 1.275 66 N CA -0.658 52.465 53.050 0.122 0.000 0.790 66 N CB 0.743 39.313 38.487 0.138 0.000 1.446 66 N HN 0.419 nan 8.380 nan 0.000 0.501 67 I N 0.886 121.487 120.570 0.053 0.000 2.530 67 I HA -0.191 3.979 4.170 0.000 0.000 0.257 67 I C 1.540 177.677 176.117 0.033 0.000 1.179 67 I CA 0.819 62.140 61.300 0.036 0.000 1.440 67 I CB -1.002 37.013 38.000 0.026 0.000 1.087 67 I HN 0.638 nan 8.210 nan 0.000 0.440 68 N N 0.511 119.234 118.700 0.039 0.000 2.515 68 N HA -0.163 4.577 4.740 0.000 0.000 0.191 68 N C 0.014 175.542 175.510 0.031 0.000 1.182 68 N CA 0.288 53.357 53.050 0.033 0.000 0.879 68 N CB -0.891 37.618 38.487 0.036 0.000 0.984 68 N HN 0.307 nan 8.380 nan 0.000 0.453 69 N N -0.920 117.800 118.700 0.034 0.000 2.758 69 N HA -0.128 4.612 4.740 0.000 0.000 0.248 69 N C -1.463 174.063 175.510 0.026 0.000 1.076 69 N CA 0.591 53.658 53.050 0.029 0.000 0.696 69 N CB -1.487 37.012 38.487 0.019 0.000 0.979 69 N HN 0.183 nan 8.380 nan 0.000 0.550 70 V N 0.433 120.369 119.914 0.036 0.000 2.588 70 V HA 0.442 4.562 4.120 0.000 0.000 0.304 70 V C 0.386 176.494 176.094 0.022 0.000 1.042 70 V CA -0.683 61.632 62.300 0.024 0.000 0.877 70 V CB 2.415 34.255 31.823 0.029 0.000 0.996 70 V HN 0.287 nan 8.190 nan 0.000 0.425 71 c N 4.028 122.617 118.600 -0.018 0.000 2.411 71 c HA 0.591 5.161 4.570 0.000 0.000 0.330 71 c C 0.021 174.008 174.090 -0.171 0.000 1.224 71 c CA -0.872 55.418 56.329 -0.065 0.000 1.770 71 c CB 1.127 43.620 42.510 -0.029 0.000 2.297 71 c HN 0.853 nan 8.230 nan 0.000 0.507 72 N N 1.295 119.738 118.700 -0.429 0.000 2.314 72 N HA 0.490 5.231 4.740 0.000 0.000 0.294 72 N C -1.550 173.691 175.510 -0.448 0.000 1.029 72 N CA -0.285 52.452 53.050 -0.522 0.000 0.845 72 N CB 2.054 40.036 38.487 -0.841 0.000 1.321 72 N HN 0.665 nan 8.380 nan 0.000 0.481 73 F N 2.005 121.754 119.950 -0.335 0.000 2.467 73 F HA 0.494 5.021 4.527 0.000 0.000 0.336 73 F C 0.711 176.384 175.800 -0.211 0.000 1.123 73 F CA -0.608 57.240 58.000 -0.252 0.000 0.964 73 F CB 0.997 39.894 39.000 -0.172 0.000 1.136 73 F HN 0.696 nan 8.300 nan 0.000 0.447 74 A N 3.554 125.756 122.820 -1.030 0.000 2.799 74 A HA -0.234 4.086 4.320 0.000 0.000 0.287 74 A C 0.687 178.018 177.584 -0.422 0.000 1.484 74 A CA 1.294 52.827 52.037 -0.841 0.000 0.813 74 A CB -2.315 15.990 19.000 -1.158 0.000 1.009 74 A HN 0.780 nan 8.150 nan 0.000 0.545 75 S N -1.671 113.853 115.700 -0.293 0.000 2.651 75 S HA 0.434 4.904 4.470 0.000 0.000 0.246 75 S C 0.596 175.174 174.600 -0.036 0.000 1.039 75 S CA 0.347 58.452 58.200 -0.158 0.000 1.013 75 S CB 0.301 63.408 63.200 -0.154 0.000 0.861 75 S HN 0.789 nan 8.310 nan 0.000 0.485 76 R N 1.135 121.634 120.500 -0.003 0.000 2.892 76 R HA 0.382 4.722 4.340 0.000 0.000 0.093 76 R C -1.064 175.225 176.300 -0.019 0.000 0.584 76 R CA -0.413 55.727 56.100 0.068 0.000 0.395 76 R CB 0.305 30.750 30.300 0.242 0.000 0.346 76 R HN 0.151 nan 8.270 nan 0.000 0.322 77 N N 0.744 119.438 118.700 -0.011 0.000 2.646 77 N HA 0.178 4.918 4.740 0.000 0.000 0.296 77 N C -1.716 173.709 175.510 -0.141 0.000 1.886 77 N CA -0.192 52.789 53.050 -0.114 0.000 0.855 77 N CB 0.760 39.187 38.487 -0.100 0.000 1.336 77 N HN 0.240 nan 8.380 nan 0.000 0.496 78 D N 0.155 120.511 120.400 -0.073 0.000 2.388 78 D HA 0.303 4.943 4.640 0.000 0.000 0.254 78 D C -0.506 175.779 176.300 -0.026 0.000 1.111 78 D CA 0.392 54.445 54.000 0.087 0.000 0.993 78 D CB 0.975 41.947 40.800 0.287 0.000 1.118 78 D HN 0.112 nan 8.370 nan 0.000 0.502 79 Y N -0.810 119.587 120.300 0.160 0.000 2.602 79 Y HA 0.494 5.044 4.550 0.000 0.000 0.342 79 Y C 0.322 176.223 175.900 0.001 0.000 1.029 79 Y CA -1.049 57.044 58.100 -0.013 0.000 1.080 79 Y CB 1.672 40.054 38.460 -0.130 0.000 1.284 79 Y HN 0.226 nan 8.280 nan 0.000 0.485 80 S N -0.105 115.552 115.700 -0.071 0.000 2.540 80 S HA 0.782 5.252 4.470 0.000 0.000 0.275 80 S C -1.953 172.404 174.600 -0.404 0.000 1.123 80 S CA -0.852 57.299 58.200 -0.082 0.000 0.907 80 S CB 1.204 64.496 63.200 0.153 0.000 1.081 80 S HN 0.505 nan 8.310 nan 0.000 0.476 81 Y N 0.373 120.411 120.300 -0.437 0.000 2.391 81 Y HA 0.691 5.241 4.550 0.000 0.000 0.341 81 Y C -1.066 174.585 175.900 -0.414 0.000 0.965 81 Y CA -0.584 57.332 58.100 -0.307 0.000 1.067 81 Y CB 1.570 39.653 38.460 -0.628 0.000 1.199 81 Y HN 0.799 nan 8.280 nan 0.000 0.450 82 W N 2.962 124.413 121.300 0.251 0.000 2.950 82 W HA 0.676 5.336 4.660 0.000 0.000 0.340 82 W C -1.186 175.480 176.519 0.244 0.000 1.139 82 W CA -1.004 56.488 57.345 0.245 0.000 1.188 82 W CB 0.988 30.630 29.460 0.304 0.000 1.426 82 W HN 0.227 nan 8.180 nan 0.000 0.531 83 L N 2.846 124.304 121.223 0.392 0.000 2.456 83 L HA 0.261 4.601 4.340 0.000 0.000 0.272 83 L C 0.910 177.961 176.870 0.302 0.000 1.189 83 L CA 0.162 55.168 54.840 0.277 0.000 0.846 83 L CB 0.383 42.517 42.059 0.126 0.000 1.111 83 L HN 0.594 nan 8.230 nan 0.000 0.475 84 S N 0.340 116.197 115.700 0.261 0.000 2.718 84 S HA 0.690 5.160 4.470 0.000 0.000 0.300 84 S C -0.168 174.540 174.600 0.180 0.000 1.117 84 S CA -0.624 57.726 58.200 0.249 0.000 1.002 84 S CB 1.914 65.314 63.200 0.333 0.000 1.092 84 S HN 0.671 nan 8.310 nan 0.000 0.542 85 T N -2.195 112.448 114.554 0.149 0.000 2.884 85 T HA 0.564 4.914 4.350 0.000 0.000 0.277 85 T C -2.158 172.566 174.700 0.040 0.000 0.976 85 T CA -1.876 60.260 62.100 0.060 0.000 0.956 85 T CB 0.733 69.596 68.868 -0.009 0.000 1.113 85 T HN 0.499 nan 8.240 nan 0.000 0.554 86 P HA 0.140 nan 4.420 nan 0.000 0.249 86 P C 0.137 177.389 177.300 -0.080 0.000 1.241 86 P CA 0.045 63.124 63.100 -0.035 0.000 0.781 86 P CB -0.130 31.548 31.700 -0.037 0.000 1.088 87 E N 3.453 123.561 120.200 -0.153 0.000 2.558 87 E HA 0.032 4.382 4.350 0.000 0.000 0.255 87 E C -1.788 174.698 176.600 -0.190 0.000 0.968 87 E CA -1.832 54.368 56.400 -0.333 0.000 0.939 87 E CB -0.162 29.042 29.700 -0.827 0.000 0.921 87 E HN 0.243 nan 8.360 nan 0.000 0.477 88 P HA -0.026 nan 4.420 nan 0.000 0.271 88 P C -0.313 177.097 177.300 0.184 0.000 1.218 88 P CA -0.192 62.910 63.100 0.004 0.000 0.780 88 P CB 0.652 32.339 31.700 -0.022 0.000 0.901 89 M N 3.732 123.447 119.600 0.192 0.000 2.239 89 M HA 0.201 4.681 4.480 0.000 0.000 0.348 89 M C -2.024 174.376 176.300 0.167 0.000 1.239 89 M CA -1.557 53.899 55.300 0.259 0.000 1.114 89 M CB 0.063 32.732 32.600 0.115 0.000 1.641 89 M HN 0.215 nan 8.290 nan 0.000 0.453 90 P HA -0.058 nan 4.420 nan 0.000 0.266 90 P C 0.546 177.877 177.300 0.052 0.000 1.193 90 P CA -0.078 63.084 63.100 0.103 0.000 0.770 90 P CB 0.455 32.199 31.700 0.073 0.000 0.836 91 M N 1.522 121.144 119.600 0.037 0.000 2.202 91 M HA -0.136 4.344 4.480 0.000 0.000 0.262 91 M C 1.802 178.110 176.300 0.013 0.000 1.063 91 M CA 2.075 57.387 55.300 0.020 0.000 1.097 91 M CB -1.565 31.045 32.600 0.015 0.000 1.382 91 M HN 0.462 nan 8.290 nan 0.000 0.413 92 S N -0.731 114.977 115.700 0.013 0.000 2.453 92 S HA -0.071 4.399 4.470 0.000 0.000 0.231 92 S C 1.348 175.947 174.600 -0.001 0.000 1.005 92 S CA 0.861 59.064 58.200 0.006 0.000 0.949 92 S CB -0.387 62.816 63.200 0.004 0.000 0.774 92 S HN 0.608 nan 8.310 nan 0.000 0.510 93 M N -0.685 118.913 119.600 -0.003 0.000 2.899 93 M HA -0.192 4.288 4.480 0.000 0.000 0.195 93 M C 0.349 176.625 176.300 -0.041 0.000 0.603 93 M CA 0.530 55.818 55.300 -0.019 0.000 0.712 93 M CB -2.281 30.309 32.600 -0.017 0.000 2.569 93 M HN 0.581 nan 8.290 nan 0.000 0.406 94 A N -0.020 122.782 122.820 -0.031 0.000 2.286 94 A HA 0.745 5.065 4.320 0.000 0.000 0.286 94 A C -2.172 175.378 177.584 -0.057 0.000 1.097 94 A CA -1.191 50.827 52.037 -0.033 0.000 0.821 94 A CB 0.176 19.166 19.000 -0.015 0.000 1.076 94 A HN 0.083 nan 8.150 nan 0.000 0.490 95 P HA 0.147 nan 4.420 nan 0.000 0.265 95 P C -0.792 176.461 177.300 -0.078 0.000 1.187 95 P CA 0.515 63.588 63.100 -0.045 0.000 0.766 95 P CB 0.225 31.948 31.700 0.039 0.000 0.820 96 I N 1.870 122.350 120.570 -0.150 0.000 2.440 96 I HA 0.384 4.555 4.170 0.000 0.000 0.294 96 I C 0.957 177.006 176.117 -0.112 0.000 0.995 96 I CA 0.086 61.279 61.300 -0.178 0.000 1.306 96 I CB 1.210 38.965 38.000 -0.408 0.000 1.407 96 I HN 0.365 nan 8.210 nan 0.000 0.501 97 T N 1.303 115.816 114.554 -0.069 0.000 2.883 97 T HA 0.749 5.099 4.350 0.000 0.000 0.296 97 T C 0.429 175.113 174.700 -0.028 0.000 1.117 97 T CA -0.204 61.872 62.100 -0.041 0.000 1.006 97 T CB 1.457 70.310 68.868 -0.025 0.000 1.191 97 T HN 1.076 nan 8.240 nan 0.000 0.508 98 G N 1.526 110.315 108.800 -0.018 0.000 2.652 98 G HA2 -0.312 3.648 3.960 0.000 0.000 0.318 98 G HA3 -0.312 3.648 3.960 0.000 0.000 0.318 98 G C 0.824 175.714 174.900 -0.017 0.000 1.295 98 G CA 0.746 45.840 45.100 -0.011 0.000 0.999 98 G HN 0.876 nan 8.290 nan 0.000 0.548 99 E N 1.378 121.571 120.200 -0.013 0.000 2.267 99 E HA -0.100 4.250 4.350 0.000 0.000 0.197 99 E C 2.288 178.886 176.600 -0.004 0.000 0.998 99 E CA 1.097 57.487 56.400 -0.016 0.000 0.830 99 E CB -0.335 29.360 29.700 -0.007 0.000 0.751 99 E HN 0.526 nan 8.360 nan 0.000 0.491 100 N N 0.649 119.358 118.700 0.014 0.000 2.520 100 N HA -0.063 4.677 4.740 0.000 0.000 0.185 100 N C 1.858 177.442 175.510 0.124 0.000 1.068 100 N CA 0.464 53.555 53.050 0.069 0.000 0.911 100 N CB 0.030 38.554 38.487 0.061 0.000 0.961 100 N HN 0.298 nan 8.380 nan 0.000 0.446 101 I N 0.797 121.373 120.570 0.011 0.000 2.406 101 I HA -0.175 3.995 4.170 0.000 0.000 0.249 101 I C 2.589 178.687 176.117 -0.032 0.000 1.122 101 I CA 0.443 61.717 61.300 -0.042 0.000 1.431 101 I CB -0.102 37.806 38.000 -0.154 0.000 1.087 101 I HN 0.007 nan 8.210 nan 0.000 0.424 102 R N 1.801 122.224 120.500 -0.129 0.000 2.134 102 R HA -0.208 4.132 4.340 0.000 0.000 0.248 102 R C -0.693 175.560 176.300 -0.079 0.000 1.143 102 R CA 2.235 58.229 56.100 -0.176 0.000 0.957 102 R CB -1.465 28.768 30.300 -0.112 0.000 0.867 102 R HN 0.195 nan 8.270 nan 0.000 0.441 103 P HA -0.106 nan 4.420 nan 0.000 0.223 103 P C 0.257 177.418 177.300 -0.231 0.000 1.144 103 P CA 1.198 64.210 63.100 -0.146 0.000 0.783 103 P CB 0.006 31.568 31.700 -0.229 0.000 0.771 104 F N -1.680 118.215 119.950 -0.092 0.000 2.754 104 F HA 0.102 4.629 4.527 0.000 0.000 0.297 104 F C 1.120 176.884 175.800 -0.061 0.000 1.122 104 F CA 0.011 57.979 58.000 -0.054 0.000 1.400 104 F CB -0.086 38.875 39.000 -0.066 0.000 1.117 104 F HN -0.214 nan 8.300 nan 0.000 0.587 105 I N 0.276 120.854 120.570 0.013 0.000 2.342 105 I HA 0.119 4.289 4.170 0.000 0.000 0.291 105 I C 0.751 176.938 176.117 0.117 0.000 1.010 105 I CA -0.675 60.620 61.300 -0.008 0.000 1.308 105 I CB 0.692 38.465 38.000 -0.378 0.000 1.400 105 I HN -0.140 nan 8.210 nan 0.000 0.488 106 S N 7.249 123.069 115.700 0.201 0.000 2.579 106 S HA 0.302 4.772 4.470 0.000 0.000 0.275 106 S C 0.248 174.990 174.600 0.237 0.000 1.345 106 S CA -0.337 57.983 58.200 0.199 0.000 1.031 106 S CB 0.597 63.928 63.200 0.219 0.000 0.892 106 S HN 0.464 nan 8.310 nan 0.000 0.529 107 R N 0.995 121.583 120.500 0.147 0.000 2.720 107 R HA 0.657 4.997 4.340 0.000 0.000 0.272 107 R C -0.270 176.109 176.300 0.130 0.000 0.991 107 R CA -0.539 55.606 56.100 0.075 0.000 1.010 107 R CB 0.800 31.080 30.300 -0.035 0.000 1.141 107 R HN 0.907 nan 8.270 nan 0.000 0.494 108 c N -1.807 116.850 118.600 0.094 0.000 3.236 108 c HA 0.980 5.550 4.570 0.000 0.000 0.312 108 c C -0.623 173.447 174.090 -0.033 0.000 1.374 108 c CA -1.199 55.125 56.329 -0.008 0.000 1.455 108 c CB 1.523 44.016 42.510 -0.028 0.000 1.834 108 c HN 0.828 nan 8.230 nan 0.000 0.460 109 A N 0.435 123.138 122.820 -0.195 0.000 2.427 109 A HA 0.758 5.078 4.320 0.000 0.000 0.298 109 A C -1.260 176.092 177.584 -0.387 0.000 1.036 109 A CA -0.378 51.457 52.037 -0.337 0.000 0.701 109 A CB 1.269 20.118 19.000 -0.252 0.000 1.250 109 A HN 1.369 nan 8.150 nan 0.000 0.412 110 V N 1.717 121.292 119.914 -0.565 0.000 2.347 110 V HA 0.389 4.509 4.120 0.000 0.000 0.280 110 V C -0.279 175.630 176.094 -0.308 0.000 1.021 110 V CA -0.419 61.611 62.300 -0.450 0.000 0.847 110 V CB 0.611 32.010 31.823 -0.705 0.000 0.990 110 V HN 0.987 nan 8.190 nan 0.000 0.444 111 c N 3.763 122.277 118.600 -0.143 0.000 2.456 111 c HA 0.542 5.112 4.570 0.000 0.000 0.325 111 c C 0.279 174.369 174.090 -0.001 0.000 1.217 111 c CA -1.018 55.271 56.329 -0.066 0.000 1.687 111 c CB 1.091 43.590 42.510 -0.018 0.000 2.270 111 c HN 0.886 nan 8.230 nan 0.000 0.499 112 E N 1.190 121.398 120.200 0.014 0.000 2.259 112 E HA 0.561 4.911 4.350 0.000 0.000 0.281 112 E C -0.456 176.184 176.600 0.067 0.000 1.027 112 E CA -0.097 56.333 56.400 0.050 0.000 0.838 112 E CB 0.984 30.709 29.700 0.042 0.000 1.066 112 E HN 0.869 nan 8.360 nan 0.000 0.401 113 A N 5.086 127.972 122.820 0.109 0.000 2.350 113 A HA 0.456 4.776 4.320 0.000 0.000 0.324 113 A C -1.949 175.704 177.584 0.115 0.000 1.118 113 A CA -1.378 50.714 52.037 0.092 0.000 0.783 113 A CB 1.106 20.155 19.000 0.081 0.000 1.236 113 A HN 0.607 nan 8.150 nan 0.000 0.457 114 P HA 0.088 nan 4.420 nan 0.000 0.226 114 P C 0.397 177.692 177.300 -0.008 0.000 1.153 114 P CA 1.671 64.789 63.100 0.030 0.000 0.777 114 P CB 0.339 32.025 31.700 -0.023 0.000 0.794 115 A N -1.276 121.451 122.820 -0.156 0.000 2.568 115 A HA 0.601 4.921 4.320 0.000 0.000 0.291 115 A C -0.328 176.737 177.584 -0.865 0.000 1.159 115 A CA -0.711 51.015 52.037 -0.519 0.000 0.679 115 A CB 0.449 19.175 19.000 -0.456 0.000 1.285 115 A HN -0.210 nan 8.150 nan 0.000 0.428 116 M N 1.159 120.037 119.600 -1.204 0.000 2.248 116 M HA 0.194 4.674 4.480 0.000 0.000 0.343 116 M C -0.483 175.654 176.300 -0.272 0.000 1.243 116 M CA 0.729 55.540 55.300 -0.814 0.000 1.025 116 M CB 0.004 32.317 32.600 -0.478 0.000 1.759 116 M HN 0.426 nan 8.290 nan 0.000 0.452 117 V N 6.022 125.928 119.914 -0.014 0.000 2.769 117 V HA 0.711 4.831 4.120 0.000 0.000 0.312 117 V C 0.013 176.195 176.094 0.146 0.000 1.061 117 V CA -0.778 61.588 62.300 0.110 0.000 0.931 117 V CB 2.086 33.929 31.823 0.034 0.000 1.010 117 V HN 1.001 nan 8.190 nan 0.000 0.433 118 M N 3.017 122.670 119.600 0.087 0.000 2.813 118 M HA 0.982 5.462 4.480 0.000 0.000 0.270 118 M C -1.503 174.699 176.300 -0.164 0.000 1.267 118 M CA -0.736 54.538 55.300 -0.043 0.000 0.822 118 M CB 2.272 34.794 32.600 -0.131 0.000 1.671 118 M HN 0.660 nan 8.290 nan 0.000 0.468 119 A N 1.182 123.901 122.820 -0.169 0.000 2.380 119 A HA 0.899 5.219 4.320 0.000 0.000 0.315 119 A C -0.837 176.556 177.584 -0.318 0.000 1.101 119 A CA -0.528 51.357 52.037 -0.253 0.000 0.771 119 A CB 1.726 20.634 19.000 -0.153 0.000 1.287 119 A HN 1.558 nan 8.150 nan 0.000 0.436 120 V N -0.416 119.232 119.914 -0.444 0.000 2.841 120 V HA 0.711 4.831 4.120 0.000 0.000 0.310 120 V C -1.002 174.767 176.094 -0.541 0.000 1.090 120 V CA -0.740 61.331 62.300 -0.381 0.000 0.930 120 V CB 1.770 33.429 31.823 -0.274 0.000 1.014 120 V HN 0.897 nan 8.190 nan 0.000 0.425 121 H N 2.812 121.864 119.070 -0.030 0.000 2.529 121 H HA 0.452 5.008 4.556 0.000 0.000 0.348 121 H C 0.735 176.061 175.328 -0.003 0.000 1.079 121 H CA 0.151 56.202 56.048 0.007 0.000 1.198 121 H CB 2.408 32.193 29.762 0.038 0.000 1.521 121 H HN 0.918 nan 8.280 nan 0.000 0.514 122 S N 1.787 117.543 115.700 0.094 0.000 2.446 122 S HA -0.098 4.372 4.470 0.000 0.000 0.225 122 S C 0.663 175.302 174.600 0.065 0.000 1.016 122 S CA 0.242 58.471 58.200 0.049 0.000 0.943 122 S CB 0.117 63.327 63.200 0.016 0.000 0.786 122 S HN 0.747 nan 8.310 nan 0.000 0.508 123 Q N 1.131 120.990 119.800 0.100 0.000 2.494 123 Q HA -0.152 4.188 4.340 0.000 0.000 0.272 123 Q C -0.016 176.018 176.000 0.056 0.000 1.145 123 Q CA 0.964 56.817 55.803 0.083 0.000 0.943 123 Q CB -2.595 26.180 28.738 0.062 0.000 1.338 123 Q HN 0.929 nan 8.270 nan 0.000 0.492 124 T N -3.712 110.869 114.554 0.046 0.000 2.787 124 T HA 0.646 4.996 4.350 0.000 0.000 0.297 124 T C 0.746 175.450 174.700 0.006 0.000 1.221 124 T CA -0.464 61.646 62.100 0.017 0.000 1.006 124 T CB 0.959 69.829 68.868 0.004 0.000 1.328 124 T HN 0.337 nan 8.240 nan 0.000 0.509 125 I N -1.024 119.533 120.570 -0.021 0.000 3.444 125 I HA 0.176 4.346 4.170 0.000 0.000 0.287 125 I C 0.710 176.804 176.117 -0.038 0.000 1.302 125 I CA -0.370 60.910 61.300 -0.032 0.000 1.368 125 I CB -0.530 37.437 38.000 -0.054 0.000 1.048 125 I HN 0.686 nan 8.210 nan 0.000 0.487 126 Q N 1.931 121.713 119.800 -0.030 0.000 2.245 126 Q HA 0.551 4.891 4.340 0.000 0.000 0.256 126 Q C -0.548 175.429 176.000 -0.039 0.000 0.942 126 Q CA -0.872 54.910 55.803 -0.035 0.000 0.896 126 Q CB 2.128 30.850 28.738 -0.026 0.000 1.272 126 Q HN 0.313 nan 8.270 nan 0.000 0.442 127 I N 4.383 124.923 120.570 -0.050 0.000 2.587 127 I HA 0.120 4.290 4.170 0.000 0.000 0.284 127 I C -1.680 174.409 176.117 -0.047 0.000 1.134 127 I CA -1.744 59.522 61.300 -0.056 0.000 1.410 127 I CB 0.317 38.283 38.000 -0.056 0.000 1.392 127 I HN 0.565 nan 8.210 nan 0.000 0.545 128 P HA 0.080 nan 4.420 nan 0.000 0.272 128 P C -1.082 176.175 177.300 -0.071 0.000 1.223 128 P CA -0.356 62.707 63.100 -0.060 0.000 0.784 128 P CB 0.725 32.382 31.700 -0.073 0.000 0.923 129 Q N 0.341 120.101 119.800 -0.067 0.000 2.259 129 Q HA 0.288 4.628 4.340 0.000 0.000 0.246 129 Q C -0.120 175.821 176.000 -0.097 0.000 0.920 129 Q CA -0.553 55.211 55.803 -0.065 0.000 0.895 129 Q CB 1.033 29.744 28.738 -0.046 0.000 1.220 129 Q HN 0.497 nan 8.270 nan 0.000 0.439 130 c N 2.778 121.327 118.600 -0.085 0.000 2.656 130 c HA 0.228 4.799 4.570 0.000 0.000 0.391 130 c C -1.776 172.234 174.090 -0.134 0.000 1.300 130 c CA -0.877 55.381 56.329 -0.119 0.000 2.302 130 c CB -0.615 41.881 42.510 -0.024 0.000 2.655 130 c HN 0.636 nan 8.230 nan 0.000 0.656 131 P HA 0.129 nan 4.420 nan 0.000 0.271 131 P C -0.393 176.912 177.300 0.009 0.000 1.218 131 P CA 0.205 63.148 63.100 -0.262 0.000 0.780 131 P CB 0.223 31.516 31.700 -0.678 0.000 0.901 132 T N 2.444 117.027 114.554 0.049 0.000 2.831 132 T HA 0.315 4.665 4.350 0.000 0.000 0.291 132 T C 1.304 176.136 174.700 0.220 0.000 0.981 132 T CA 1.496 63.659 62.100 0.105 0.000 1.174 132 T CB -0.574 68.329 68.868 0.060 0.000 0.929 132 T HN 0.817 nan 8.240 nan 0.000 0.532 133 G N 2.571 111.488 108.800 0.194 0.000 2.163 133 G HA2 -0.162 3.798 3.960 0.000 0.000 0.213 133 G HA3 -0.162 3.798 3.960 0.000 0.000 0.213 133 G C -0.412 174.556 174.900 0.113 0.000 0.991 133 G CA -0.805 44.379 45.100 0.139 0.000 0.653 133 G HN 0.625 nan 8.290 nan 0.000 0.518 134 W N 1.442 122.710 121.300 -0.052 0.000 2.785 134 W HA 0.715 5.376 4.660 0.000 0.000 0.333 134 W C 0.577 177.058 176.519 -0.063 0.000 1.062 134 W CA -0.294 57.011 57.345 -0.067 0.000 1.233 134 W CB 1.639 31.050 29.460 -0.081 0.000 1.413 134 W HN 0.520 nan 8.180 nan 0.000 0.489 135 S N 0.668 116.448 115.700 0.133 0.000 2.687 135 S HA 0.682 5.152 4.470 0.000 0.000 0.283 135 S C -0.164 174.473 174.600 0.062 0.000 1.170 135 S CA -0.779 57.462 58.200 0.068 0.000 1.008 135 S CB 1.694 64.906 63.200 0.021 0.000 1.026 135 S HN 0.356 nan 8.310 nan 0.000 0.541 136 S N 0.268 115.986 115.700 0.031 0.000 2.525 136 S HA 0.461 4.931 4.470 0.000 0.000 0.278 136 S C 0.610 175.217 174.600 0.012 0.000 1.234 136 S CA -0.880 57.322 58.200 0.003 0.000 1.058 136 S CB -0.130 63.074 63.200 0.006 0.000 0.983 136 S HN 0.690 nan 8.310 nan 0.000 0.495 137 L N 2.961 124.161 121.223 -0.038 0.000 2.388 137 L HA 0.422 4.762 4.340 0.000 0.000 0.209 137 L C 0.077 177.100 176.870 0.255 0.000 1.061 137 L CA -0.069 54.798 54.840 0.045 0.000 0.834 137 L CB 0.127 42.121 42.059 -0.108 0.000 1.029 137 L HN 0.856 nan 8.230 nan 0.000 0.473 138 W N 0.246 121.569 121.300 0.037 0.000 2.946 138 W HA 0.525 5.185 4.660 0.000 0.000 0.364 138 W C -1.981 174.555 176.519 0.027 0.000 1.134 138 W CA -1.827 55.541 57.345 0.038 0.000 1.140 138 W CB -0.099 29.395 29.460 0.056 0.000 1.463 138 W HN -0.085 nan 8.180 nan 0.000 0.564 139 I N 0.448 121.260 120.570 0.403 0.000 2.892 139 I HA 1.096 5.266 4.170 0.000 0.000 0.306 139 I C 0.145 176.451 176.117 0.314 0.000 1.078 139 I CA -0.752 60.681 61.300 0.222 0.000 1.032 139 I CB 1.851 39.898 38.000 0.078 0.000 1.229 139 I HN 1.129 nan 8.210 nan 0.000 0.435 140 G N 2.001 110.900 108.800 0.164 0.000 2.529 140 G HA2 0.479 4.439 3.960 0.000 0.000 0.238 140 G HA3 0.479 4.439 3.960 0.000 0.000 0.238 140 G C -2.257 172.608 174.900 -0.060 0.000 1.207 140 G CA -0.582 44.621 45.100 0.173 0.000 0.928 140 G HN 0.578 nan 8.290 nan 0.000 0.495 141 Y N 0.390 120.926 120.300 0.393 0.000 2.446 141 Y HA 0.596 5.146 4.550 0.000 0.000 0.345 141 Y C 0.470 176.759 175.900 0.649 0.000 0.984 141 Y CA -0.796 57.582 58.100 0.463 0.000 1.058 141 Y CB 2.478 41.206 38.460 0.446 0.000 1.220 141 Y HN 0.291 nan 8.280 nan 0.000 0.455 142 S N 3.496 119.651 115.700 0.758 0.000 2.519 142 S HA 0.086 4.556 4.470 0.000 0.000 0.320 142 S C -0.846 174.180 174.600 0.710 0.000 1.179 142 S CA -0.132 58.456 58.200 0.648 0.000 1.173 142 S CB -0.878 62.563 63.200 0.402 0.000 1.224 142 S HN 0.406 nan 8.310 nan 0.000 0.542 143 F N 4.481 124.613 119.950 0.304 0.000 2.385 143 F HA 0.446 4.973 4.527 0.000 0.000 0.360 143 F C 0.566 176.296 175.800 -0.118 0.000 1.122 143 F CA -0.894 56.993 58.000 -0.187 0.000 1.090 143 F CB 0.953 39.771 39.000 -0.304 0.000 1.150 143 F HN 0.287 nan 8.300 nan 0.000 0.472 144 V N 7.215 126.886 119.914 -0.406 0.000 3.048 144 V HA 0.300 4.420 4.120 0.000 0.000 0.241 144 V C 0.251 176.008 176.094 -0.562 0.000 1.129 144 V CA 1.205 63.270 62.300 -0.393 0.000 1.128 144 V CB 0.267 31.971 31.823 -0.198 0.000 0.849 144 V HN 0.770 nan 8.190 nan 0.000 0.475 145 M N 0.057 119.292 119.600 -0.608 0.000 3.008 145 M HA 0.487 4.968 4.480 0.000 0.000 0.271 145 M C -1.820 174.263 176.300 -0.363 0.000 1.265 145 M CA -0.576 54.339 55.300 -0.640 0.000 0.817 145 M CB 1.826 34.043 32.600 -0.640 0.000 1.638 145 M HN 0.356 nan 8.290 nan 0.000 0.479 146 H N -1.029 117.848 119.070 -0.322 0.000 3.037 146 H HA 0.759 5.315 4.556 0.000 0.000 0.336 146 H C -1.862 173.380 175.328 -0.144 0.000 1.323 146 H CA -0.283 55.754 56.048 -0.019 0.000 1.159 146 H CB 1.653 31.270 29.762 -0.243 0.000 1.882 146 H HN 1.001 nan 8.280 nan 0.000 0.535 147 T N -1.404 113.313 114.554 0.272 0.000 2.883 147 T HA 0.637 4.987 4.350 0.000 0.000 0.301 147 T C -0.344 174.517 174.700 0.269 0.000 1.158 147 T CA -0.325 61.840 62.100 0.108 0.000 1.007 147 T CB 2.658 71.594 68.868 0.112 0.000 1.186 147 T HN 0.726 nan 8.240 nan 0.000 0.499 148 S N -0.166 115.617 115.700 0.139 0.000 4.244 148 S HA 0.731 5.201 4.470 0.000 0.000 0.239 148 S C -0.266 174.371 174.600 0.062 0.000 1.097 148 S CA 0.022 58.342 58.200 0.201 0.000 1.376 148 S CB -0.136 63.312 63.200 0.413 0.000 1.691 148 S HN 1.551 nan 8.310 nan 0.000 0.661 149 A N 0.590 123.447 122.820 0.061 0.000 2.580 149 A HA 0.432 4.752 4.320 0.000 0.000 0.244 149 A C 1.438 178.978 177.584 -0.074 0.000 1.045 149 A CA 1.052 53.056 52.037 -0.055 0.000 0.761 149 A CB -1.598 17.255 19.000 -0.246 0.000 0.962 149 A HN 2.127 nan 8.150 nan 0.000 0.512 150 G N 1.381 110.159 108.800 -0.037 0.000 2.166 150 G HA2 0.075 4.035 3.960 0.000 0.000 0.260 150 G HA3 0.075 4.035 3.960 0.000 0.000 0.260 150 G C 1.119 175.995 174.900 -0.040 0.000 0.986 150 G CA 1.218 46.301 45.100 -0.028 0.000 0.683 150 G HN 2.748 nan 8.290 nan 0.000 0.527 151 A N -2.137 120.654 122.820 -0.048 0.000 2.847 151 A HA -0.150 4.170 4.320 0.000 0.000 0.263 151 A C 0.706 178.240 177.584 -0.084 0.000 1.391 151 A CA 2.298 54.303 52.037 -0.054 0.000 0.866 151 A CB -1.352 17.626 19.000 -0.038 0.000 1.057 151 A HN 0.985 nan 8.150 nan 0.000 0.673 152 E N -0.714 119.432 120.200 -0.089 0.000 2.314 152 E HA 0.661 5.011 4.350 0.000 0.000 0.262 152 E C 0.760 177.222 176.600 -0.230 0.000 1.093 152 E CA 0.766 57.089 56.400 -0.128 0.000 0.908 152 E CB 1.476 31.135 29.700 -0.067 0.000 1.091 152 E HN 1.317 nan 8.360 nan 0.000 0.425 153 G N -0.316 108.231 108.800 -0.421 0.000 2.335 153 G HA2 0.414 4.374 3.960 0.000 0.000 0.291 153 G HA3 0.414 4.374 3.960 0.000 0.000 0.291 153 G C -1.049 173.272 174.900 -0.964 0.000 1.261 153 G CA 0.135 44.693 45.100 -0.903 0.000 0.871 153 G HN 0.672 nan 8.290 nan 0.000 0.491 154 S N -2.337 112.579 115.700 -1.307 0.000 2.757 154 S HA 0.963 5.433 4.470 0.000 0.000 0.285 154 S C -0.052 173.870 174.600 -1.130 0.000 1.196 154 S CA 0.387 58.028 58.200 -0.931 0.000 0.856 154 S CB 1.387 64.207 63.200 -0.633 0.000 1.212 154 S HN 2.492 nan 8.310 nan 0.000 0.516 155 G N -0.571 107.841 108.800 -0.646 0.000 2.682 155 G HA2 0.608 4.568 3.960 0.000 0.000 0.303 155 G HA3 0.608 4.568 3.960 0.000 0.000 0.303 155 G C -2.205 172.499 174.900 -0.328 0.000 1.341 155 G CA -0.679 44.089 45.100 -0.553 0.000 0.784 155 G HN 0.621 nan 8.290 nan 0.000 0.497 156 Q N -0.596 119.020 119.800 -0.307 0.000 2.351 156 Q HA 0.703 5.043 4.340 0.000 0.000 0.273 156 Q C -0.191 175.737 176.000 -0.119 0.000 1.077 156 Q CA -0.877 54.826 55.803 -0.166 0.000 0.843 156 Q CB 2.057 30.720 28.738 -0.125 0.000 1.367 156 Q HN 0.875 nan 8.270 nan 0.000 0.449 157 A N 1.809 124.600 122.820 -0.048 0.000 2.366 157 A HA 0.322 4.642 4.320 0.000 0.000 0.272 157 A C 0.836 178.431 177.584 0.018 0.000 1.135 157 A CA -0.349 51.673 52.037 -0.026 0.000 0.804 157 A CB 0.041 19.041 19.000 0.001 0.000 1.064 157 A HN 0.811 nan 8.150 nan 0.000 0.499 158 L N 1.758 122.986 121.223 0.009 0.000 2.549 158 L HA -0.108 4.232 4.340 0.000 0.000 0.229 158 L C 2.160 179.150 176.870 0.200 0.000 1.158 158 L CA 1.191 56.076 54.840 0.076 0.000 0.842 158 L CB -0.146 41.895 42.059 -0.029 0.000 0.952 158 L HN 0.844 nan 8.230 nan 0.000 0.452 159 A N -1.699 121.179 122.820 0.097 0.000 2.390 159 A HA 0.134 4.454 4.320 0.000 0.000 0.232 159 A C 0.984 178.596 177.584 0.046 0.000 1.233 159 A CA -0.063 52.005 52.037 0.051 0.000 0.907 159 A CB 0.189 19.198 19.000 0.015 0.000 0.967 159 A HN 0.198 nan 8.150 nan 0.000 0.512 160 S N 0.127 115.877 115.700 0.084 0.000 2.562 160 S HA 0.421 4.891 4.470 0.000 0.000 0.275 160 S C -1.827 172.845 174.600 0.120 0.000 1.281 160 S CA -1.349 56.907 58.200 0.093 0.000 1.045 160 S CB 1.084 64.342 63.200 0.098 0.000 0.962 160 S HN 0.061 nan 8.310 nan 0.000 0.503 161 P HA 0.014 nan 4.420 nan 0.000 0.221 161 P C 1.360 178.877 177.300 0.360 0.000 1.145 161 P CA 0.942 64.129 63.100 0.146 0.000 0.795 161 P CB -0.139 31.636 31.700 0.126 0.000 0.775 162 G N -0.075 108.910 108.800 0.308 0.000 2.498 162 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 162 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 162 G C 1.426 176.519 174.900 0.322 0.000 1.119 162 G CA 0.948 46.246 45.100 0.330 0.000 0.766 162 G HN 0.414 nan 8.290 nan 0.000 0.552 163 S N -1.887 113.988 115.700 0.291 0.000 2.593 163 S HA 0.124 4.594 4.470 0.000 0.000 0.217 163 S C 0.727 175.623 174.600 0.492 0.000 0.966 163 S CA -0.116 58.270 58.200 0.310 0.000 0.914 163 S CB -0.234 63.126 63.200 0.268 0.000 0.776 163 S HN 0.168 nan 8.310 nan 0.000 0.523 164 c N 2.653 121.547 118.600 0.491 0.000 2.409 164 c HA 0.574 5.144 4.570 0.000 0.000 0.297 164 c C -0.210 174.255 174.090 0.624 0.000 1.083 164 c CA -1.157 55.495 56.329 0.539 0.000 1.515 164 c CB -1.384 41.349 42.510 0.370 0.000 1.869 164 c HN 0.614 nan 8.230 nan 0.000 0.413 165 L N 5.318 126.889 121.223 0.580 0.000 2.290 165 L HA 0.276 4.616 4.340 0.000 0.000 0.284 165 L C 1.411 178.561 176.870 0.467 0.000 1.078 165 L CA 0.117 55.229 54.840 0.453 0.000 0.815 165 L CB 1.112 43.377 42.059 0.344 0.000 1.162 165 L HN 0.678 nan 8.230 nan 0.000 0.435 166 E N 1.709 122.077 120.200 0.279 0.000 2.204 166 E HA -0.164 4.186 4.350 0.000 0.000 0.195 166 E C 0.271 177.074 176.600 0.338 0.000 0.990 166 E CA 0.876 57.424 56.400 0.246 0.000 0.821 166 E CB 0.273 29.974 29.700 0.002 0.000 0.750 166 E HN 0.511 nan 8.360 nan 0.000 0.477 167 E N 0.237 120.609 120.200 0.287 0.000 2.218 167 E HA 0.158 4.508 4.350 0.000 0.000 0.263 167 E C -1.313 175.345 176.600 0.097 0.000 0.879 167 E CA -0.643 55.885 56.400 0.213 0.000 0.762 167 E CB 0.834 30.595 29.700 0.102 0.000 1.166 167 E HN -0.095 nan 8.360 nan 0.000 0.415 168 F N 4.818 124.551 119.950 -0.362 0.000 2.484 168 F HA 0.399 4.926 4.527 0.000 0.000 0.360 168 F C -0.478 175.125 175.800 -0.328 0.000 1.101 168 F CA 0.072 57.692 58.000 -0.633 0.000 1.251 168 F CB 0.514 38.687 39.000 -1.379 0.000 1.132 168 F HN 0.393 nan 8.300 nan 0.000 0.570 169 R N 3.757 123.626 120.500 -1.052 0.000 2.535 169 R HA 0.137 4.477 4.340 0.000 0.000 0.274 169 R C 0.504 176.353 176.300 -0.752 0.000 1.090 169 R CA 0.097 55.837 56.100 -0.600 0.000 0.930 169 R CB 1.621 31.789 30.300 -0.221 0.000 1.223 169 R HN 0.794 nan 8.270 nan 0.000 0.441 170 S N 0.799 116.222 115.700 -0.461 0.000 2.399 170 S HA -0.056 4.414 4.470 0.000 0.000 0.231 170 S C 0.969 175.539 174.600 -0.050 0.000 1.022 170 S CA 0.945 59.024 58.200 -0.202 0.000 0.983 170 S CB 0.198 63.373 63.200 -0.041 0.000 0.803 170 S HN 0.632 nan 8.310 nan 0.000 0.480 171 A N 2.371 125.133 122.820 -0.097 0.000 2.842 171 A HA 0.603 4.923 4.320 0.000 0.000 0.339 171 A C -1.817 175.780 177.584 0.023 0.000 1.177 171 A CA -1.395 50.610 52.037 -0.053 0.000 0.797 171 A CB 0.922 19.827 19.000 -0.159 0.000 1.094 171 A HN 0.342 nan 8.150 nan 0.000 0.474 172 P HA 0.131 nan 4.420 nan 0.000 0.249 172 P C -0.313 177.147 177.300 0.266 0.000 1.229 172 P CA 0.460 63.611 63.100 0.086 0.000 0.788 172 P CB -0.370 31.253 31.700 -0.128 0.000 1.072 173 F N -1.325 118.745 119.950 0.201 0.000 2.613 173 F HA 0.669 5.196 4.527 0.000 0.000 0.310 173 F C -1.306 174.611 175.800 0.195 0.000 1.085 173 F CA -2.122 56.000 58.000 0.202 0.000 0.945 173 F CB 0.945 40.040 39.000 0.158 0.000 1.298 173 F HN -0.307 nan 8.300 nan 0.000 0.455 174 I N 1.787 122.457 120.570 0.166 0.000 2.603 174 I HA 0.432 4.602 4.170 0.000 0.000 0.300 174 I C -1.012 175.188 176.117 0.139 0.000 1.017 174 I CA -0.653 60.527 61.300 -0.199 0.000 1.098 174 I CB 1.926 39.671 38.000 -0.425 0.000 1.279 174 I HN 0.956 nan 8.210 nan 0.000 0.437 175 E N 6.330 126.546 120.200 0.025 0.000 2.175 175 E HA 0.421 4.771 4.350 0.000 0.000 0.278 175 E C -1.687 174.708 176.600 -0.342 0.000 0.969 175 E CA -0.601 55.722 56.400 -0.127 0.000 0.796 175 E CB 1.291 31.078 29.700 0.146 0.000 1.104 175 E HN 0.669 nan 8.360 nan 0.000 0.395 176 c N 3.053 121.361 118.600 -0.485 0.000 2.719 176 c HA 0.612 5.182 4.570 0.000 0.000 0.327 176 c C -0.768 172.915 174.090 -0.678 0.000 1.238 176 c CA -0.687 55.340 56.329 -0.502 0.000 1.727 176 c CB 0.874 43.334 42.510 -0.082 0.000 2.256 176 c HN 0.876 nan 8.230 nan 0.000 0.489 177 H N -0.982 118.017 119.070 -0.117 0.000 2.797 177 H HA 0.465 5.021 4.556 0.000 0.000 0.372 177 H C 1.050 176.244 175.328 -0.223 0.000 1.168 177 H CA -0.092 55.822 56.048 -0.223 0.000 1.163 177 H CB 0.992 30.600 29.762 -0.257 0.000 1.778 177 H HN 0.753 nan 8.280 nan 0.000 0.551 178 G N 0.493 109.202 108.800 -0.150 0.000 2.450 178 G HA2 -0.288 3.672 3.960 0.000 0.000 0.220 178 G HA3 -0.288 3.672 3.960 0.000 0.000 0.220 178 G C 1.404 176.175 174.900 -0.215 0.000 1.130 178 G CA 0.857 45.804 45.100 -0.254 0.000 0.760 178 G HN 0.723 nan 8.290 nan 0.000 0.557 179 R N 0.096 120.513 120.500 -0.138 0.000 2.316 179 R HA 0.226 4.566 4.340 0.000 0.000 0.202 179 R C 1.616 177.870 176.300 -0.076 0.000 1.029 179 R CA 1.070 57.103 56.100 -0.112 0.000 1.018 179 R CB -0.329 29.911 30.300 -0.099 0.000 0.888 179 R HN 0.547 nan 8.270 nan 0.000 0.471 180 G N 0.652 109.413 108.800 -0.064 0.000 2.179 180 G HA2 -0.273 3.687 3.960 0.000 0.000 0.220 180 G HA3 -0.273 3.687 3.960 0.000 0.000 0.220 180 G C 0.193 175.085 174.900 -0.013 0.000 0.990 180 G CA 0.195 45.268 45.100 -0.045 0.000 0.646 180 G HN 0.608 nan 8.290 nan 0.000 0.517 181 T N -1.839 112.737 114.554 0.037 0.000 2.943 181 T HA 0.720 5.070 4.350 0.000 0.000 0.284 181 T C 0.037 174.740 174.700 0.004 0.000 1.015 181 T CA -0.194 61.946 62.100 0.066 0.000 1.042 181 T CB 2.736 71.704 68.868 0.167 0.000 1.055 181 T HN 0.796 nan 8.240 nan 0.000 0.500 182 c N 1.812 120.373 118.600 -0.064 0.000 2.994 182 c HA 0.935 5.505 4.570 0.000 0.000 0.305 182 c C -0.358 173.623 174.090 -0.181 0.000 1.251 182 c CA -0.670 55.555 56.329 -0.174 0.000 1.478 182 c CB 1.729 44.114 42.510 -0.209 0.000 1.922 182 c HN 1.148 nan 8.230 nan 0.000 0.472 183 N N -0.689 117.897 118.700 -0.190 0.000 3.348 183 N HA 0.382 5.122 4.740 0.000 0.000 0.233 183 N C -2.156 173.122 175.510 -0.388 0.000 1.440 183 N CA -0.573 52.285 53.050 -0.320 0.000 0.887 183 N CB 0.688 38.971 38.487 -0.341 0.000 1.410 183 N HN 0.624 nan 8.380 nan 0.000 0.502 184 Y N 0.583 120.685 120.300 -0.331 0.000 2.352 184 Y HA 0.511 5.061 4.550 0.000 0.000 0.326 184 Y C -0.449 175.189 175.900 -0.437 0.000 1.166 184 Y CA -0.006 57.967 58.100 -0.212 0.000 1.182 184 Y CB 1.051 39.429 38.460 -0.137 0.000 1.216 184 Y HN 0.341 nan 8.280 nan 0.000 0.474 185 Y N -0.480 119.937 120.300 0.194 0.000 2.499 185 Y HA 0.468 5.018 4.550 0.000 0.000 0.347 185 Y C 0.822 176.803 175.900 0.136 0.000 0.987 185 Y CA -0.947 57.245 58.100 0.153 0.000 1.044 185 Y CB 1.962 40.518 38.460 0.159 0.000 1.245 185 Y HN 0.689 nan 8.280 nan 0.000 0.461 186 A N 1.401 124.370 122.820 0.249 0.000 2.024 186 A HA -0.229 4.091 4.320 0.000 0.000 0.220 186 A C 1.525 179.234 177.584 0.208 0.000 1.164 186 A CA 2.103 54.258 52.037 0.197 0.000 0.643 186 A CB -0.634 18.462 19.000 0.161 0.000 0.806 186 A HN 0.801 nan 8.150 nan 0.000 0.451 187 N N 0.081 118.859 118.700 0.130 0.000 2.314 187 N HA 0.286 5.026 4.740 0.000 0.000 0.200 187 N C 0.169 175.597 175.510 -0.136 0.000 1.135 187 N CA 0.579 53.537 53.050 -0.154 0.000 0.835 187 N CB -0.369 38.023 38.487 -0.158 0.000 0.989 187 N HN 0.285 nan 8.380 nan 0.000 0.478 188 A N 1.120 124.045 122.820 0.175 0.000 2.539 188 A HA 0.276 4.596 4.320 0.000 0.000 0.306 188 A C -0.782 177.078 177.584 0.460 0.000 1.392 188 A CA -0.528 51.677 52.037 0.280 0.000 1.060 188 A CB -0.638 18.409 19.000 0.078 0.000 1.134 188 A HN 0.392 nan 8.150 nan 0.000 0.542 189 Y N 1.910 122.430 120.300 0.367 0.000 2.342 189 Y HA 0.403 4.953 4.550 0.000 0.000 0.334 189 Y C 0.848 177.002 175.900 0.423 0.000 1.067 189 Y CA -0.808 57.448 58.100 0.260 0.000 1.128 189 Y CB 1.920 40.467 38.460 0.146 0.000 1.200 189 Y HN 0.723 nan 8.280 nan 0.000 0.464 190 S N 2.966 118.913 115.700 0.412 0.000 2.449 190 S HA 0.612 5.082 4.470 0.000 0.000 0.310 190 S C -1.199 173.497 174.600 0.159 0.000 1.096 190 S CA -0.722 57.761 58.200 0.473 0.000 1.095 190 S CB 0.602 64.118 63.200 0.527 0.000 1.007 190 S HN 0.393 nan 8.310 nan 0.000 0.474 191 F N 1.988 121.963 119.950 0.041 0.000 2.436 191 F HA 0.689 5.216 4.527 0.000 0.000 0.340 191 F C -0.513 175.204 175.800 -0.138 0.000 1.113 191 F CA -0.735 57.282 58.000 0.029 0.000 1.022 191 F CB 1.149 40.126 39.000 -0.038 0.000 1.128 191 F HN 0.638 nan 8.300 nan 0.000 0.466 192 W N 3.309 124.811 121.300 0.337 0.000 2.950 192 W HA 0.666 5.326 4.660 0.000 0.000 0.340 192 W C -1.143 175.498 176.519 0.202 0.000 1.139 192 W CA -1.004 56.529 57.345 0.314 0.000 1.188 192 W CB 0.865 30.557 29.460 0.387 0.000 1.426 192 W HN 0.190 nan 8.180 nan 0.000 0.531 193 L N 2.984 124.430 121.223 0.372 0.000 2.453 193 L HA 0.396 4.736 4.340 0.000 0.000 0.272 193 L C 0.759 177.776 176.870 0.245 0.000 1.182 193 L CA -0.238 54.727 54.840 0.208 0.000 0.858 193 L CB 0.073 42.187 42.059 0.092 0.000 1.120 193 L HN 0.624 nan 8.230 nan 0.000 0.474 194 A N 2.115 125.041 122.820 0.176 0.000 2.264 194 A HA 0.573 4.893 4.320 0.000 0.000 0.304 194 A C 0.157 177.822 177.584 0.135 0.000 1.100 194 A CA -0.484 51.653 52.037 0.166 0.000 0.839 194 A CB 0.744 19.822 19.000 0.131 0.000 1.121 194 A HN 0.714 nan 8.150 nan 0.000 0.496 195 T N 0.142 114.781 114.554 0.142 0.000 2.814 195 T HA 0.527 4.877 4.350 0.000 0.000 0.297 195 T C -0.145 174.607 174.700 0.087 0.000 0.956 195 T CA -0.180 61.975 62.100 0.092 0.000 1.123 195 T CB -0.031 68.861 68.868 0.040 0.000 0.902 195 T HN 0.317 nan 8.240 nan 0.000 0.528 196 I N 2.447 123.049 120.570 0.054 0.000 2.436 196 I HA 0.346 4.516 4.170 0.000 0.000 0.289 196 I C 0.211 176.344 176.117 0.026 0.000 1.010 196 I CA -0.954 60.367 61.300 0.036 0.000 1.098 196 I CB 1.808 39.815 38.000 0.012 0.000 1.266 196 I HN 0.698 nan 8.210 nan 0.000 0.434 197 E N 5.148 125.363 120.200 0.025 0.000 2.259 197 E HA 0.143 4.493 4.350 0.000 0.000 0.281 197 E C 1.129 177.745 176.600 0.027 0.000 1.037 197 E CA -0.147 56.266 56.400 0.023 0.000 0.854 197 E CB 1.370 31.084 29.700 0.024 0.000 1.051 197 E HN 0.415 nan 8.360 nan 0.000 0.409 198 R N 2.291 122.809 120.500 0.029 0.000 2.174 198 R HA -0.229 4.111 4.340 0.000 0.000 0.253 198 R C 1.619 177.955 176.300 0.060 0.000 1.165 198 R CA 2.213 58.338 56.100 0.042 0.000 0.984 198 R CB 0.021 30.343 30.300 0.036 0.000 0.873 198 R HN 0.468 nan 8.270 nan 0.000 0.456 199 S N -0.465 115.264 115.700 0.049 0.000 2.489 199 S HA 0.018 4.488 4.470 0.000 0.000 0.228 199 S C 1.047 175.686 174.600 0.065 0.000 0.995 199 S CA 0.382 58.616 58.200 0.057 0.000 0.934 199 S CB 0.306 63.529 63.200 0.039 0.000 0.771 199 S HN 0.298 nan 8.310 nan 0.000 0.522 200 E N 0.961 121.189 120.200 0.048 0.000 2.481 200 E HA 0.297 4.647 4.350 0.000 0.000 0.198 200 E C 1.430 178.035 176.600 0.009 0.000 1.027 200 E CA -0.076 56.347 56.400 0.037 0.000 0.900 200 E CB -0.331 29.385 29.700 0.026 0.000 0.993 200 E HN 0.586 nan 8.360 nan 0.000 0.482 201 M N -0.347 119.258 119.600 0.008 0.000 2.082 201 M HA -0.150 4.330 4.480 0.000 0.000 0.258 201 M C 0.603 176.684 176.300 -0.365 0.000 1.069 201 M CA 1.716 56.926 55.300 -0.149 0.000 1.102 201 M CB -0.293 32.267 32.600 -0.068 0.000 1.336 201 M HN 0.011 nan 8.290 nan 0.000 0.404 202 F N 0.450 120.406 119.950 0.011 0.000 2.963 202 F HA 0.293 4.820 4.527 0.000 0.000 0.321 202 F C 0.246 176.052 175.800 0.009 0.000 1.234 202 F CA -0.635 57.370 58.000 0.009 0.000 1.296 202 F CB 0.064 39.068 39.000 0.006 0.000 0.981 202 F HN -0.117 nan 8.300 nan 0.000 0.507 203 K N 0.991 121.440 120.400 0.081 0.000 2.375 203 K HA 0.371 4.691 4.320 0.000 0.000 0.249 203 K C -0.579 176.034 176.600 0.023 0.000 0.942 203 K CA -0.874 55.450 56.287 0.061 0.000 0.806 203 K CB 1.316 33.849 32.500 0.054 0.000 1.227 203 K HN 0.004 nan 8.250 nan 0.000 0.430 204 K N 3.784 124.199 120.400 0.024 0.000 2.511 204 K HA 0.079 4.399 4.320 0.000 0.000 0.280 204 K C -2.038 174.564 176.600 0.003 0.000 1.008 204 K CA -0.956 55.338 56.287 0.011 0.000 1.050 204 K CB 0.042 32.550 32.500 0.014 0.000 0.889 204 K HN 0.440 nan 8.250 nan 0.000 0.484 205 P HA -0.012 nan 4.420 nan 0.000 0.266 205 P C -1.075 176.221 177.300 -0.008 0.000 1.195 205 P CA 0.040 63.134 63.100 -0.010 0.000 0.768 205 P CB 0.705 32.394 31.700 -0.017 0.000 0.838 206 T N 4.570 119.120 114.554 -0.007 0.000 2.738 206 T HA 0.322 4.672 4.350 0.000 0.000 0.298 206 T C -1.972 172.706 174.700 -0.037 0.000 0.962 206 T CA -1.042 61.053 62.100 -0.009 0.000 0.972 206 T CB -0.283 68.591 68.868 0.010 0.000 0.928 206 T HN 0.303 nan 8.240 nan 0.000 0.474 207 P HA 0.286 nan 4.420 nan 0.000 0.266 207 P C -0.656 176.594 177.300 -0.083 0.000 1.193 207 P CA -0.119 62.947 63.100 -0.057 0.000 0.770 207 P CB 0.492 32.171 31.700 -0.034 0.000 0.836 208 S N 0.391 116.018 115.700 -0.123 0.000 2.562 208 S HA 0.458 4.928 4.470 0.000 0.000 0.274 208 S C -1.202 173.324 174.600 -0.123 0.000 1.160 208 S CA -0.578 57.536 58.200 -0.143 0.000 0.933 208 S CB 0.879 63.902 63.200 -0.295 0.000 1.100 208 S HN 0.312 nan 8.310 nan 0.000 0.468 209 T N 5.826 120.335 114.554 -0.075 0.000 2.821 209 T HA 0.443 4.793 4.350 0.000 0.000 0.307 209 T C -0.736 173.938 174.700 -0.044 0.000 1.034 209 T CA -0.547 61.517 62.100 -0.059 0.000 0.953 209 T CB 0.329 69.174 68.868 -0.039 0.000 0.968 209 T HN 0.405 nan 8.240 nan 0.000 0.462 210 L N 3.370 124.564 121.223 -0.047 0.000 2.334 210 L HA 0.600 4.940 4.340 0.000 0.000 0.277 210 L C 0.365 177.218 176.870 -0.028 0.000 1.075 210 L CA -0.325 54.497 54.840 -0.029 0.000 0.804 210 L CB 1.058 43.099 42.059 -0.029 0.000 1.174 210 L HN 0.548 nan 8.230 nan 0.000 0.438 211 K N 1.189 121.574 120.400 -0.025 0.000 2.350 211 K HA 0.725 5.046 4.320 0.000 0.000 0.241 211 K C -0.454 176.129 176.600 -0.028 0.000 0.994 211 K CA -0.764 55.509 56.287 -0.022 0.000 0.839 211 K CB 2.021 34.510 32.500 -0.018 0.000 1.244 211 K HN 0.676 nan 8.250 nan 0.000 0.443 212 A N 1.004 123.810 122.820 -0.023 0.000 2.600 212 A HA 0.252 4.572 4.320 0.000 0.000 0.244 212 A C 1.088 178.650 177.584 -0.036 0.000 1.016 212 A CA 1.555 53.576 52.037 -0.026 0.000 0.778 212 A CB -1.296 17.692 19.000 -0.021 0.000 0.920 212 A HN 1.116 nan 8.150 nan 0.000 0.513 213 G N 1.602 110.372 108.800 -0.051 0.000 2.254 213 G HA2 -0.253 3.707 3.960 0.000 0.000 0.225 213 G HA3 -0.253 3.707 3.960 0.000 0.000 0.225 213 G C 0.487 175.344 174.900 -0.070 0.000 1.003 213 G CA 0.752 45.819 45.100 -0.055 0.000 0.622 213 G HN 1.442 nan 8.290 nan 0.000 0.507 214 E N 0.653 120.810 120.200 -0.072 0.000 2.562 214 E HA 0.455 4.805 4.350 0.000 0.000 0.214 214 E C 2.086 178.626 176.600 -0.100 0.000 0.979 214 E CA -0.202 56.156 56.400 -0.069 0.000 1.002 214 E CB -0.026 29.655 29.700 -0.032 0.000 1.048 214 E HN 0.437 nan 8.360 nan 0.000 0.488 215 L N 0.939 122.067 121.223 -0.159 0.000 1.994 215 L HA -0.071 4.269 4.340 0.000 0.000 0.208 215 L C 2.344 178.943 176.870 -0.452 0.000 1.071 215 L CA 1.405 56.088 54.840 -0.261 0.000 0.745 215 L CB -0.467 41.431 42.059 -0.268 0.000 0.892 215 L HN 0.111 nan 8.230 nan 0.000 0.431 216 R N -0.075 120.081 120.500 -0.573 0.000 2.346 216 R HA -0.066 4.274 4.340 0.000 0.000 0.199 216 R C 2.012 178.159 176.300 -0.255 0.000 1.015 216 R CA 1.063 56.820 56.100 -0.571 0.000 1.058 216 R CB -0.396 29.599 30.300 -0.509 0.000 0.921 216 R HN 0.539 nan 8.270 nan 0.000 0.475 217 T N -2.990 111.444 114.554 -0.201 0.000 3.067 217 T HA -0.058 4.292 4.350 0.000 0.000 0.261 217 T C 1.344 175.880 174.700 -0.273 0.000 1.110 217 T CA 0.781 62.765 62.100 -0.193 0.000 1.113 217 T CB 0.084 68.842 68.868 -0.183 0.000 0.917 217 T HN 0.275 nan 8.240 nan 0.000 0.499 218 H N -0.127 118.876 119.070 -0.112 0.000 2.784 218 H HA 0.448 5.004 4.556 0.000 0.000 0.273 218 H C -0.283 175.024 175.328 -0.035 0.000 1.112 218 H CA -0.188 55.824 56.048 -0.061 0.000 1.162 218 H CB 0.870 30.600 29.762 -0.053 0.000 1.586 218 H HN 0.249 nan 8.280 nan 0.000 0.548 219 V N 1.856 121.775 119.914 0.008 0.000 2.383 219 V HA 0.065 4.185 4.120 0.000 0.000 0.275 219 V C 0.815 177.004 176.094 0.158 0.000 1.036 219 V CA -0.425 61.919 62.300 0.073 0.000 0.889 219 V CB 1.586 33.348 31.823 -0.103 0.000 0.985 219 V HN 0.248 nan 8.190 nan 0.000 0.459 220 S N 5.968 121.797 115.700 0.215 0.000 2.563 220 S HA 0.220 4.690 4.470 0.000 0.000 0.284 220 S C 0.205 174.936 174.600 0.217 0.000 1.331 220 S CA -0.274 58.044 58.200 0.196 0.000 1.047 220 S CB 0.214 63.542 63.200 0.213 0.000 0.859 220 S HN 0.626 nan 8.310 nan 0.000 0.514 221 R N 1.347 121.916 120.500 0.114 0.000 2.674 221 R HA 0.709 5.049 4.340 0.000 0.000 0.266 221 R C -0.103 176.244 176.300 0.079 0.000 1.016 221 R CA -0.606 55.503 56.100 0.015 0.000 1.062 221 R CB 0.460 30.702 30.300 -0.096 0.000 1.142 221 R HN 0.913 nan 8.270 nan 0.000 0.517 222 c N -1.414 117.195 118.600 0.015 0.000 3.318 222 c HA 0.726 5.296 4.570 0.000 0.000 0.322 222 c C -1.048 172.986 174.090 -0.093 0.000 1.398 222 c CA -0.876 55.414 56.329 -0.065 0.000 1.339 222 c CB 1.919 44.386 42.510 -0.071 0.000 1.668 222 c HN 0.800 nan 8.230 nan 0.000 0.462 223 Q N 0.535 120.223 119.800 -0.186 0.000 2.309 223 Q HA 0.669 5.009 4.340 0.000 0.000 0.273 223 Q C -1.879 173.932 176.000 -0.315 0.000 1.040 223 Q CA -0.403 55.286 55.803 -0.190 0.000 0.834 223 Q CB 2.405 31.057 28.738 -0.143 0.000 1.345 223 Q HN 0.797 nan 8.270 nan 0.000 0.414 224 V N 3.310 122.931 119.914 -0.489 0.000 2.407 224 V HA 0.502 4.622 4.120 0.000 0.000 0.278 224 V C -0.327 175.527 176.094 -0.400 0.000 1.037 224 V CA -0.326 61.598 62.300 -0.627 0.000 0.900 224 V CB 0.974 31.957 31.823 -1.401 0.000 0.983 224 V HN 0.881 nan 8.190 nan 0.000 0.459 225 c N 5.292 123.761 118.600 -0.218 0.000 2.848 225 c HA 0.787 5.357 4.570 0.000 0.000 0.317 225 c C -0.091 174.132 174.090 0.223 0.000 1.260 225 c CA -0.893 55.440 56.329 0.007 0.000 1.656 225 c CB 1.635 44.172 42.510 0.045 0.000 2.174 225 c HN 0.921 nan 8.230 nan 0.000 0.479 226 M N 1.753 121.502 119.600 0.248 0.000 2.393 226 M HA 0.490 4.970 4.480 0.000 0.000 0.299 226 M C -0.292 175.871 176.300 -0.228 0.000 1.103 226 M CA -0.324 55.004 55.300 0.047 0.000 0.910 226 M CB 1.574 34.137 32.600 -0.061 0.000 1.659 226 M HN 0.900 nan 8.290 nan 0.000 0.445 227 R N 0.000 119.919 120.500 -0.969 0.000 2.786 227 R HA 0.000 4.340 4.340 0.000 0.000 0.208 227 R CA 0.000 55.306 56.100 -1.323 0.000 0.921 227 R CB 0.000 29.133 30.300 -1.945 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535