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_P 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 VcMRR 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 0.000 175.099 175.328 -0.382 0.000 0.993 4 H CA 0.000 55.914 56.048 -0.224 0.000 1.023 4 H CB 0.000 29.570 29.762 -0.321 0.000 1.292 5 G N 1.568 110.273 108.800 -0.158 0.000 2.164 5 G HA2 -0.230 3.730 3.960 0.000 0.000 0.212 5 G HA3 -0.230 3.730 3.960 0.000 0.000 0.212 5 G C -0.173 174.628 174.900 -0.165 0.000 1.031 5 G CA 0.021 45.038 45.100 -0.138 0.000 0.730 5 G HN 0.132 nan 8.290 nan 0.000 0.501 6 F N -0.309 119.677 119.950 0.060 0.000 2.450 6 F HA 0.670 5.197 4.527 0.000 0.000 0.339 6 F C 1.232 177.053 175.800 0.036 0.000 1.146 6 F CA -0.184 57.843 58.000 0.045 0.000 1.267 6 F CB 0.625 39.647 39.000 0.036 0.000 1.178 6 F HN 0.027 nan 8.300 nan 0.000 0.585 7 L N 2.118 123.472 121.223 0.218 0.000 2.350 7 L HA 0.829 5.169 4.340 0.000 0.000 0.260 7 L C -1.075 175.870 176.870 0.124 0.000 1.015 7 L CA -1.168 53.749 54.840 0.129 0.000 0.821 7 L CB 2.248 44.358 42.059 0.086 0.000 1.370 7 L HN 0.399 nan 8.230 nan 0.000 0.416 8 V N 0.291 120.262 119.914 0.095 0.000 2.777 8 V HA 0.550 4.670 4.120 0.000 0.000 0.306 8 V C -0.781 175.377 176.094 0.108 0.000 1.112 8 V CA 0.037 62.410 62.300 0.123 0.000 0.917 8 V CB 2.546 34.448 31.823 0.132 0.000 1.018 8 V HN 0.827 nan 8.190 nan 0.000 0.426 9 T N 6.828 121.462 114.554 0.134 0.000 2.859 9 T HA 0.622 4.972 4.350 0.000 0.000 0.281 9 T C -0.508 174.225 174.700 0.055 0.000 1.005 9 T CA -0.411 61.701 62.100 0.020 0.000 1.025 9 T CB 1.303 70.170 68.868 -0.002 0.000 0.977 9 T HN 0.783 nan 8.240 nan 0.000 0.458 10 R N 1.236 121.625 120.500 -0.184 0.000 2.686 10 R HA 0.406 4.746 4.340 0.000 0.000 0.286 10 R C -1.228 174.785 176.300 -0.478 0.000 0.969 10 R CA -0.693 55.220 56.100 -0.312 0.000 0.898 10 R CB 0.965 31.070 30.300 -0.326 0.000 1.183 10 R HN 0.694 nan 8.270 nan 0.000 0.456 11 H N 1.727 120.721 119.070 -0.128 0.000 2.547 11 H HA 0.127 4.683 4.556 0.000 0.000 0.342 11 H C 0.546 175.827 175.328 -0.080 0.000 1.048 11 H CA -0.247 55.782 56.048 -0.033 0.000 1.204 11 H CB 2.393 32.185 29.762 0.050 0.000 1.493 11 H HN 0.796 nan 8.280 nan 0.000 0.511 12 S N 2.157 117.886 115.700 0.050 0.000 2.436 12 S HA -0.127 4.343 4.470 0.000 0.000 0.228 12 S C 0.763 175.387 174.600 0.039 0.000 1.014 12 S CA 0.458 58.662 58.200 0.007 0.000 0.950 12 S CB 0.060 63.260 63.200 -0.000 0.000 0.784 12 S HN 0.765 nan 8.310 nan 0.000 0.504 13 Q N 0.961 120.817 119.800 0.092 0.000 2.494 13 Q HA -0.163 4.177 4.340 0.000 0.000 0.266 13 Q C 0.125 176.158 176.000 0.055 0.000 1.053 13 Q CA 1.021 56.876 55.803 0.086 0.000 1.029 13 Q CB -2.542 26.235 28.738 0.065 0.000 1.423 13 Q HN 0.943 nan 8.270 nan 0.000 0.516 14 T N -6.359 108.222 114.554 0.044 0.000 2.754 14 T HA 0.456 4.806 4.350 0.000 0.000 0.296 14 T C 0.895 175.601 174.700 0.010 0.000 1.205 14 T CA -0.158 61.949 62.100 0.011 0.000 1.009 14 T CB 1.457 70.319 68.868 -0.009 0.000 1.368 14 T HN 0.104 nan 8.240 nan 0.000 0.509 15 T N -1.721 112.822 114.554 -0.018 0.000 3.148 15 T HA 0.190 4.540 4.350 0.000 0.000 0.253 15 T C -0.022 174.654 174.700 -0.040 0.000 1.134 15 T CA 0.100 62.187 62.100 -0.023 0.000 1.051 15 T CB -0.422 68.421 68.868 -0.042 0.000 0.959 15 T HN 0.583 nan 8.240 nan 0.000 0.525 16 D N 2.283 122.657 120.400 -0.043 0.000 2.193 16 D HA 0.287 4.927 4.640 0.000 0.000 0.249 16 D C -0.526 175.727 176.300 -0.078 0.000 1.034 16 D CA -0.477 53.483 54.000 -0.066 0.000 0.902 16 D CB 1.119 41.885 40.800 -0.056 0.000 1.182 16 D HN 0.182 nan 8.370 nan 0.000 0.436 17 D N 2.126 122.442 120.400 -0.139 0.000 2.425 17 D HA 0.140 4.780 4.640 0.000 0.000 0.247 17 D C -1.804 174.454 176.300 -0.070 0.000 1.147 17 D CA -0.700 53.195 54.000 -0.174 0.000 0.879 17 D CB 0.528 41.003 40.800 -0.542 0.000 1.179 17 D HN 0.112 nan 8.370 nan 0.000 0.456 18 P HA 0.133 nan 4.420 nan 0.000 0.279 18 P C -0.770 176.571 177.300 0.068 0.000 1.252 18 P CA -0.586 62.514 63.100 -0.000 0.000 0.811 18 P CB 0.994 32.663 31.700 -0.052 0.000 1.035 19 Q N 0.233 120.055 119.800 0.037 0.000 2.266 19 Q HA 0.477 4.817 4.340 0.000 0.000 0.261 19 Q C -0.749 175.278 176.000 0.045 0.000 0.985 19 Q CA -0.869 54.978 55.803 0.074 0.000 0.873 19 Q CB 0.710 29.482 28.738 0.056 0.000 1.306 19 Q HN 0.325 nan 8.270 nan 0.000 0.447 20 c N 3.167 121.795 118.600 0.047 0.000 2.642 20 c HA 0.246 4.816 4.570 0.000 0.000 0.420 20 c C -1.781 172.360 174.090 0.085 0.000 1.349 20 c CA -0.554 55.807 56.329 0.053 0.000 1.821 20 c CB -0.899 41.625 42.510 0.024 0.000 2.637 20 c HN 0.709 nan 8.230 nan 0.000 0.605 21 P HA 0.200 nan 4.420 nan 0.000 0.269 21 P C -2.514 174.846 177.300 0.100 0.000 1.215 21 P CA -0.820 62.373 63.100 0.154 0.000 0.780 21 P CB -0.248 31.604 31.700 0.253 0.000 0.898 22 P HA 0.067 nan 4.420 nan 0.000 0.264 22 P C 0.935 178.263 177.300 0.046 0.000 1.183 22 P CA 1.433 64.566 63.100 0.055 0.000 0.763 22 P CB 0.053 31.782 31.700 0.049 0.000 0.807 23 G N 1.140 109.959 108.800 0.033 0.000 2.194 23 G HA2 -0.170 3.790 3.960 0.000 0.000 0.236 23 G HA3 -0.170 3.790 3.960 0.000 0.000 0.236 23 G C 0.200 175.115 174.900 0.026 0.000 0.987 23 G CA 0.260 45.372 45.100 0.021 0.000 0.635 23 G HN 0.865 nan 8.290 nan 0.000 0.520 24 T N -1.887 112.690 114.554 0.039 0.000 2.901 24 T HA 0.746 5.096 4.350 0.000 0.000 0.293 24 T C -0.702 174.017 174.700 0.033 0.000 1.084 24 T CA -0.013 62.112 62.100 0.041 0.000 1.008 24 T CB 2.524 71.427 68.868 0.058 0.000 1.170 24 T HN 1.026 nan 8.240 nan 0.000 0.509 25 K N 1.021 121.435 120.400 0.023 0.000 2.371 25 K HA 0.701 5.021 4.320 0.000 0.000 0.251 25 K C -0.859 175.733 176.600 -0.014 0.000 0.934 25 K CA -1.156 55.138 56.287 0.012 0.000 0.798 25 K CB 1.837 34.346 32.500 0.016 0.000 1.204 25 K HN 0.534 nan 8.250 nan 0.000 0.427 26 I N 3.153 123.706 120.570 -0.028 0.000 2.710 26 I HA -0.072 4.098 4.170 0.000 0.000 0.286 26 I C -0.045 176.026 176.117 -0.077 0.000 1.181 26 I CA -0.328 60.915 61.300 -0.095 0.000 1.430 26 I CB 0.494 38.440 38.000 -0.091 0.000 1.367 26 I HN 0.854 nan 8.210 nan 0.000 0.577 27 L N 8.002 129.140 121.223 -0.141 0.000 2.433 27 L HA 0.362 4.702 4.340 0.000 0.000 0.200 27 L C -0.650 176.279 176.870 0.098 0.000 1.059 27 L CA 0.735 55.564 54.840 -0.018 0.000 0.835 27 L CB -0.362 41.674 42.059 -0.038 0.000 1.076 27 L HN 0.764 nan 8.230 nan 0.000 0.481 28 Y N -4.142 116.067 120.300 -0.151 0.000 2.687 28 Y HA 0.549 5.099 4.550 0.000 0.000 0.338 28 Y C -0.975 174.769 175.900 -0.259 0.000 1.189 28 Y CA -1.740 56.278 58.100 -0.136 0.000 1.097 28 Y CB 0.254 38.700 38.460 -0.023 0.000 1.342 28 Y HN -0.006 nan 8.280 nan 0.000 0.461 29 H N 0.127 119.290 119.070 0.155 0.000 2.615 29 H HA 0.931 5.487 4.556 0.000 0.000 0.346 29 H C 0.284 175.677 175.328 0.107 0.000 1.200 29 H CA -0.067 56.004 56.048 0.039 0.000 1.264 29 H CB 2.015 31.762 29.762 -0.025 0.000 1.699 29 H HN 1.092 nan 8.280 nan 0.000 0.567 30 G N -0.784 108.098 108.800 0.136 0.000 2.500 30 G HA2 0.261 4.221 3.960 0.000 0.000 0.299 30 G HA3 0.261 4.221 3.960 0.000 0.000 0.299 30 G C -1.972 172.870 174.900 -0.097 0.000 1.242 30 G CA -0.740 44.393 45.100 0.055 0.000 0.859 30 G HN 0.397 nan 8.290 nan 0.000 0.481 31 Y N 0.539 121.044 120.300 0.342 0.000 2.409 31 Y HA 0.557 5.107 4.550 0.000 0.000 0.339 31 Y C 0.644 176.896 175.900 0.586 0.000 1.033 31 Y CA -0.579 57.763 58.100 0.403 0.000 1.094 31 Y CB 2.376 41.055 38.460 0.366 0.000 1.210 31 Y HN 0.278 nan 8.280 nan 0.000 0.456 32 S N 3.980 120.120 115.700 0.734 0.000 2.498 32 S HA 0.138 4.608 4.470 0.000 0.000 0.314 32 S C -0.465 174.485 174.600 0.583 0.000 1.141 32 S CA -0.383 58.203 58.200 0.644 0.000 1.087 32 S CB -0.542 62.965 63.200 0.511 0.000 1.178 32 S HN 0.427 nan 8.310 nan 0.000 0.533 33 L N 4.820 126.230 121.223 0.312 0.000 2.290 33 L HA 0.363 4.703 4.340 0.000 0.000 0.284 33 L C 0.579 177.369 176.870 -0.133 0.000 1.078 33 L CA 0.034 54.719 54.840 -0.258 0.000 0.815 33 L CB 0.800 42.622 42.059 -0.394 0.000 1.162 33 L HN 0.533 nan 8.230 nan 0.000 0.435 34 L N 6.177 127.293 121.223 -0.178 0.000 2.189 34 L HA 0.334 4.674 4.340 0.000 0.000 0.199 34 L C -0.441 176.453 176.870 0.040 0.000 1.074 34 L CA 0.903 55.708 54.840 -0.058 0.000 0.783 34 L CB -0.088 41.926 42.059 -0.075 0.000 0.955 34 L HN 0.776 nan 8.230 nan 0.000 0.460 35 Y N -2.640 117.526 120.300 -0.223 0.000 2.779 35 Y HA 0.557 5.107 4.550 0.000 0.000 0.340 35 Y C -1.188 174.688 175.900 -0.041 0.000 1.252 35 Y CA -1.508 56.489 58.100 -0.172 0.000 1.072 35 Y CB 0.227 38.584 38.460 -0.173 0.000 1.343 35 Y HN -0.083 nan 8.280 nan 0.000 0.450 36 V N -0.692 119.255 119.914 0.056 0.000 3.102 36 V HA 0.768 4.888 4.120 0.000 0.000 0.312 36 V C -1.266 174.902 176.094 0.124 0.000 1.135 36 V CA -0.956 61.364 62.300 0.033 0.000 1.022 36 V CB 1.972 33.713 31.823 -0.137 0.000 1.056 36 V HN 1.005 nan 8.190 nan 0.000 0.436 37 Q N 0.405 120.330 119.800 0.208 0.000 2.294 37 Q HA 0.668 5.008 4.340 0.000 0.000 0.264 37 Q C -0.565 175.619 176.000 0.307 0.000 0.992 37 Q CA -0.245 55.697 55.803 0.232 0.000 0.747 37 Q CB 1.798 30.677 28.738 0.235 0.000 1.262 37 Q HN 1.320 nan 8.270 nan 0.000 0.452 38 G N 2.355 111.235 108.800 0.134 0.000 2.530 38 G HA2 0.288 4.248 3.960 0.000 0.000 0.316 38 G HA3 0.288 4.248 3.960 0.000 0.000 0.316 38 G C -0.176 174.774 174.900 0.082 0.000 1.298 38 G CA -0.487 44.721 45.100 0.180 0.000 0.948 38 G HN 0.953 nan 8.290 nan 0.000 0.486 39 N N 1.824 120.562 118.700 0.064 0.000 2.721 39 N HA -0.212 4.528 4.740 0.000 0.000 0.249 39 N C 0.312 175.838 175.510 0.027 0.000 1.072 39 N CA 0.688 53.724 53.050 -0.023 0.000 0.710 39 N CB -0.282 38.137 38.487 -0.112 0.000 0.993 39 N HN 0.769 nan 8.380 nan 0.000 0.547 40 E N -2.254 118.007 120.200 0.101 0.000 2.722 40 E HA -0.264 4.086 4.350 0.000 0.000 0.265 40 E C -0.322 176.304 176.600 0.043 0.000 1.081 40 E CA 0.820 57.279 56.400 0.099 0.000 0.781 40 E CB -0.830 28.916 29.700 0.077 0.000 1.372 40 E HN 0.503 nan 8.360 nan 0.000 0.423 41 R N 0.357 120.880 120.500 0.038 0.000 2.437 41 R HA 0.612 4.953 4.340 0.000 0.000 0.310 41 R C -0.536 175.785 176.300 0.035 0.000 0.955 41 R CA 0.076 56.182 56.100 0.009 0.000 0.851 41 R CB 1.485 31.775 30.300 -0.017 0.000 1.161 41 R HN 0.063 nan 8.270 nan 0.000 0.446 42 A N 2.964 125.803 122.820 0.031 0.000 2.316 42 A HA 0.411 4.731 4.320 0.000 0.000 0.284 42 A C -0.960 176.679 177.584 0.092 0.000 1.115 42 A CA -0.224 51.868 52.037 0.091 0.000 0.812 42 A CB 0.498 19.513 19.000 0.026 0.000 1.064 42 A HN 0.812 nan 8.150 nan 0.000 0.489 43 H N -0.001 119.079 119.070 0.017 0.000 3.096 43 H HA 0.544 5.100 4.556 0.000 0.000 0.335 43 H C -0.041 175.292 175.328 0.008 0.000 0.990 43 H CA 0.253 56.276 56.048 -0.042 0.000 1.393 43 H CB 0.942 30.659 29.762 -0.075 0.000 1.742 43 H HN 0.906 nan 8.280 nan 0.000 0.501 44 G N 2.426 110.940 108.800 -0.478 0.000 2.521 44 G HA2 0.481 4.441 3.960 0.000 0.000 0.323 44 G HA3 0.481 4.441 3.960 0.000 0.000 0.323 44 G C -1.145 173.493 174.900 -0.437 0.000 1.211 44 G CA -0.709 44.185 45.100 -0.343 0.000 0.979 44 G HN 0.522 nan 8.290 nan 0.000 0.490 45 Q N 0.335 120.013 119.800 -0.203 0.000 2.310 45 Q HA 0.205 4.545 4.340 0.000 0.000 0.270 45 Q C -1.211 174.767 176.000 -0.036 0.000 1.025 45 Q CA -0.626 55.108 55.803 -0.115 0.000 0.772 45 Q CB 2.312 31.021 28.738 -0.048 0.000 1.253 45 Q HN 0.787 nan 8.270 nan 0.000 0.450 46 D N 2.147 122.536 120.400 -0.017 0.000 2.520 46 D HA -0.049 4.591 4.640 0.000 0.000 0.243 46 D C 0.968 177.331 176.300 0.105 0.000 1.160 46 D CA 0.215 54.231 54.000 0.026 0.000 0.877 46 D CB 0.726 41.546 40.800 0.034 0.000 1.150 46 D HN 0.488 nan 8.370 nan 0.000 0.494 47 L N 3.306 124.609 121.223 0.133 0.000 2.450 47 L HA -0.014 4.326 4.340 0.000 0.000 0.224 47 L C 2.183 179.279 176.870 0.376 0.000 1.149 47 L CA 0.907 55.895 54.840 0.247 0.000 0.816 47 L CB -0.188 41.971 42.059 0.167 0.000 0.932 47 L HN 0.633 nan 8.230 nan 0.000 0.449 48 G N -0.972 107.984 108.800 0.261 0.000 3.042 48 G HA2 -0.005 3.955 3.960 0.000 0.000 0.212 48 G HA3 -0.005 3.955 3.960 0.000 0.000 0.212 48 G C 0.675 175.691 174.900 0.193 0.000 1.166 48 G CA 0.509 45.762 45.100 0.254 0.000 0.767 48 G HN 0.364 nan 8.290 nan 0.000 0.546 49 T N -3.709 110.950 114.554 0.176 0.000 2.940 49 T HA 0.626 4.976 4.350 0.000 0.000 0.288 49 T C 1.445 176.229 174.700 0.139 0.000 1.033 49 T CA 0.159 62.342 62.100 0.137 0.000 1.033 49 T CB 1.986 70.921 68.868 0.112 0.000 1.079 49 T HN 0.102 nan 8.240 nan 0.000 0.496 50 A N 0.993 123.884 122.820 0.118 0.000 2.125 50 A HA 0.195 4.515 4.320 0.000 0.000 0.219 50 A C 2.280 179.971 177.584 0.178 0.000 1.156 50 A CA 1.483 53.598 52.037 0.131 0.000 0.671 50 A CB -1.448 17.645 19.000 0.156 0.000 0.794 50 A HN 1.146 nan 8.150 nan 0.000 0.459 51 G N -0.125 108.765 108.800 0.151 0.000 2.509 51 G HA2 -0.077 3.883 3.960 0.000 0.000 0.218 51 G HA3 -0.077 3.883 3.960 0.000 0.000 0.218 51 G C 1.547 176.533 174.900 0.144 0.000 1.124 51 G CA 1.273 46.456 45.100 0.138 0.000 0.776 51 G HN 0.860 nan 8.290 nan 0.000 0.547 52 S N -1.961 113.848 115.700 0.181 0.000 2.605 52 S HA 0.201 4.671 4.470 0.000 0.000 0.217 52 S C 0.494 175.296 174.600 0.337 0.000 0.958 52 S CA -0.351 57.983 58.200 0.223 0.000 0.919 52 S CB -0.175 63.189 63.200 0.273 0.000 0.780 52 S HN 0.152 nan 8.310 nan 0.000 0.507 53 c N 2.665 121.442 118.600 0.295 0.000 2.437 53 c HA 0.604 5.174 4.570 0.000 0.000 0.307 53 c C -0.468 173.849 174.090 0.378 0.000 1.093 53 c CA -1.047 55.478 56.329 0.325 0.000 1.463 53 c CB -1.000 41.617 42.510 0.177 0.000 1.926 53 c HN 0.616 nan 8.230 nan 0.000 0.420 54 L N 6.243 127.733 121.223 0.445 0.000 2.307 54 L HA 0.498 4.838 4.340 0.000 0.000 0.282 54 L C 1.444 178.592 176.870 0.463 0.000 1.051 54 L CA -0.418 54.681 54.840 0.432 0.000 0.804 54 L CB 1.174 43.517 42.059 0.473 0.000 1.197 54 L HN 0.685 nan 8.230 nan 0.000 0.431 55 R N 1.243 121.945 120.500 0.337 0.000 2.120 55 R HA -0.034 4.306 4.340 0.000 0.000 0.234 55 R C -0.020 176.523 176.300 0.405 0.000 1.123 55 R CA 1.102 57.379 56.100 0.294 0.000 0.975 55 R CB 0.020 30.409 30.300 0.147 0.000 0.866 55 R HN 0.522 nan 8.270 nan 0.000 0.446 56 K N 0.424 121.057 120.400 0.388 0.000 2.270 56 K HA 0.215 4.535 4.320 0.000 0.000 0.255 56 K C -1.202 175.560 176.600 0.270 0.000 0.936 56 K CA -0.678 55.813 56.287 0.340 0.000 0.809 56 K CB 1.920 34.531 32.500 0.185 0.000 1.131 56 K HN -0.170 nan 8.250 nan 0.000 0.427 57 F N 1.167 120.982 119.950 -0.226 0.000 2.399 57 F HA 0.586 5.113 4.527 0.000 0.000 0.328 57 F C -0.236 175.360 175.800 -0.339 0.000 1.084 57 F CA -0.052 57.585 58.000 -0.604 0.000 1.053 57 F CB 1.678 39.789 39.000 -1.481 0.000 1.209 57 F HN 0.464 nan 8.300 nan 0.000 0.502 58 S N 1.489 116.260 115.700 -1.550 0.000 2.580 58 S HA 0.206 4.676 4.470 0.000 0.000 0.281 58 S C 0.279 174.253 174.600 -1.044 0.000 1.129 58 S CA -0.082 57.557 58.200 -0.935 0.000 0.862 58 S CB 0.758 63.804 63.200 -0.256 0.000 1.090 58 S HN 1.015 nan 8.310 nan 0.000 0.451 59 T N 0.784 114.993 114.554 -0.576 0.000 3.007 59 T HA 0.106 4.456 4.350 0.000 0.000 0.270 59 T C 0.633 175.220 174.700 -0.188 0.000 1.107 59 T CA 0.981 62.911 62.100 -0.284 0.000 1.118 59 T CB -0.265 68.518 68.868 -0.141 0.000 0.889 59 T HN 0.440 nan 8.240 nan 0.000 0.506 60 M N 2.755 122.226 119.600 -0.215 0.000 1.956 60 M HA 0.407 4.887 4.480 0.000 0.000 0.256 60 M C -2.657 173.589 176.300 -0.090 0.000 0.869 60 M CA -3.018 52.105 55.300 -0.294 0.000 0.886 60 M CB 2.034 34.345 32.600 -0.482 0.000 1.739 60 M HN -0.221 nan 8.290 nan 0.000 0.381 61 P HA 0.178 nan 4.420 nan 0.000 0.257 61 P C -0.730 176.741 177.300 0.286 0.000 1.281 61 P CA 0.359 63.570 63.100 0.184 0.000 0.826 61 P CB -0.385 31.487 31.700 0.287 0.000 1.237 62 F N -0.077 120.001 119.950 0.213 0.000 2.664 62 F HA 0.739 5.266 4.527 0.000 0.000 0.317 62 F C -1.410 174.561 175.800 0.286 0.000 1.108 62 F CA -1.883 56.236 58.000 0.199 0.000 0.957 62 F CB 0.545 39.637 39.000 0.152 0.000 1.365 62 F HN -0.283 nan 8.300 nan 0.000 0.475 63 L N 0.211 121.699 121.223 0.441 0.000 2.403 63 L HA 0.917 5.257 4.340 0.000 0.000 0.253 63 L C -1.227 175.859 176.870 0.360 0.000 1.045 63 L CA -1.276 53.744 54.840 0.299 0.000 0.845 63 L CB 1.689 43.870 42.059 0.203 0.000 1.447 63 L HN 0.854 nan 8.230 nan 0.000 0.411 64 F N -1.700 118.381 119.950 0.217 0.000 2.577 64 F HA 0.965 5.492 4.527 0.000 0.000 0.318 64 F C -0.729 175.134 175.800 0.105 0.000 1.065 64 F CA -1.350 56.745 58.000 0.159 0.000 0.929 64 F CB 1.335 40.427 39.000 0.153 0.000 1.237 64 F HN 0.707 nan 8.300 nan 0.000 0.468 65 c N 1.635 120.458 118.600 0.371 0.000 2.889 65 c HA 0.746 5.316 4.570 0.000 0.000 0.307 65 c C -0.662 173.576 174.090 0.248 0.000 1.251 65 c CA -0.671 55.797 56.329 0.231 0.000 1.593 65 c CB 1.653 44.235 42.510 0.119 0.000 2.104 65 c HN 0.991 nan 8.230 nan 0.000 0.476 66 N N -0.477 118.329 118.700 0.176 0.000 2.380 66 N HA 0.462 5.202 4.740 0.000 0.000 0.290 66 N C 0.403 175.960 175.510 0.078 0.000 1.236 66 N CA -0.757 52.370 53.050 0.128 0.000 0.780 66 N CB 0.990 39.562 38.487 0.141 0.000 1.438 66 N HN 0.739 nan 8.380 nan 0.000 0.491 67 I N 1.110 121.714 120.570 0.056 0.000 2.657 67 I HA -0.187 3.983 4.170 0.000 0.000 0.261 67 I C 0.961 177.100 176.117 0.036 0.000 1.212 67 I CA 1.061 62.384 61.300 0.039 0.000 1.453 67 I CB -0.171 37.845 38.000 0.027 0.000 1.092 67 I HN 0.598 nan 8.210 nan 0.000 0.452 68 N N 0.921 119.647 118.700 0.043 0.000 2.501 68 N HA -0.166 4.574 4.740 0.000 0.000 0.195 68 N C 0.058 175.589 175.510 0.034 0.000 1.213 68 N CA 0.382 53.454 53.050 0.036 0.000 0.864 68 N CB -0.800 37.711 38.487 0.040 0.000 0.999 68 N HN 0.299 nan 8.380 nan 0.000 0.454 69 N N -0.705 118.018 118.700 0.037 0.000 2.740 69 N HA -0.134 4.606 4.740 0.000 0.000 0.248 69 N C -1.453 174.074 175.510 0.029 0.000 1.062 69 N CA 0.561 53.630 53.050 0.031 0.000 0.704 69 N CB -1.448 37.052 38.487 0.021 0.000 0.968 69 N HN 0.199 nan 8.380 nan 0.000 0.547 70 V N 0.393 120.332 119.914 0.040 0.000 2.577 70 V HA 0.414 4.534 4.120 0.000 0.000 0.303 70 V C 0.364 176.474 176.094 0.026 0.000 1.042 70 V CA -0.711 61.606 62.300 0.029 0.000 0.872 70 V CB 2.377 34.221 31.823 0.036 0.000 0.998 70 V HN 0.285 nan 8.190 nan 0.000 0.423 71 c N 4.066 122.656 118.600 -0.017 0.000 2.435 71 c HA 0.592 5.162 4.570 0.000 0.000 0.333 71 c C 0.063 174.045 174.090 -0.180 0.000 1.202 71 c CA -0.844 55.441 56.329 -0.072 0.000 1.830 71 c CB 1.119 43.603 42.510 -0.042 0.000 2.326 71 c HN 0.850 nan 8.230 nan 0.000 0.507 72 N N 1.254 119.681 118.700 -0.455 0.000 2.346 72 N HA 0.469 5.209 4.740 0.000 0.000 0.289 72 N C -1.561 173.675 175.510 -0.458 0.000 1.027 72 N CA -0.287 52.449 53.050 -0.524 0.000 0.864 72 N CB 2.003 40.018 38.487 -0.785 0.000 1.370 72 N HN 0.652 nan 8.380 nan 0.000 0.481 73 F N 2.085 121.835 119.950 -0.335 0.000 2.467 73 F HA 0.493 5.020 4.527 0.000 0.000 0.336 73 F C 0.698 176.376 175.800 -0.203 0.000 1.123 73 F CA -0.653 57.197 58.000 -0.252 0.000 0.964 73 F CB 1.002 39.899 39.000 -0.172 0.000 1.136 73 F HN 0.695 nan 8.300 nan 0.000 0.447 74 A N 3.637 125.887 122.820 -0.951 0.000 2.783 74 A HA -0.213 4.107 4.320 0.000 0.000 0.292 74 A C 0.430 177.778 177.584 -0.394 0.000 1.495 74 A CA 1.243 52.803 52.037 -0.795 0.000 0.787 74 A CB -2.296 16.045 19.000 -1.098 0.000 1.017 74 A HN 0.791 nan 8.150 nan 0.000 0.516 75 S N -1.476 114.072 115.700 -0.253 0.000 2.592 75 S HA 0.529 4.999 4.470 0.000 0.000 0.243 75 S C 0.380 174.983 174.600 0.005 0.000 1.160 75 S CA 0.257 58.384 58.200 -0.122 0.000 1.145 75 S CB 0.386 63.515 63.200 -0.118 0.000 0.909 75 S HN 0.820 nan 8.310 nan 0.000 0.487 76 R N 1.144 121.656 120.500 0.019 0.000 2.920 76 R HA 0.349 4.689 4.340 0.000 0.000 0.091 76 R C -1.238 175.058 176.300 -0.008 0.000 0.526 76 R CA -0.372 55.772 56.100 0.073 0.000 0.328 76 R CB 0.227 30.657 30.300 0.217 0.000 0.289 76 R HN 0.202 nan 8.270 nan 0.000 0.317 77 N N 0.700 119.402 118.700 0.004 0.000 2.651 77 N HA 0.187 4.927 4.740 0.000 0.000 0.277 77 N C -1.837 173.623 175.510 -0.084 0.000 1.787 77 N CA -0.208 52.789 53.050 -0.087 0.000 0.818 77 N CB 0.847 39.285 38.487 -0.081 0.000 1.316 77 N HN 0.219 nan 8.380 nan 0.000 0.503 78 D N 0.191 120.574 120.400 -0.029 0.000 2.387 78 D HA 0.330 4.970 4.640 0.000 0.000 0.255 78 D C -0.542 175.779 176.300 0.035 0.000 1.081 78 D CA 0.330 54.420 54.000 0.150 0.000 0.994 78 D CB 1.042 42.035 40.800 0.322 0.000 1.127 78 D HN 0.110 nan 8.370 nan 0.000 0.513 79 Y N -0.734 119.662 120.300 0.160 0.000 2.602 79 Y HA 0.497 5.047 4.550 0.000 0.000 0.342 79 Y C 0.348 176.246 175.900 -0.003 0.000 1.029 79 Y CA -1.080 57.001 58.100 -0.032 0.000 1.080 79 Y CB 1.693 40.067 38.460 -0.142 0.000 1.284 79 Y HN 0.220 nan 8.280 nan 0.000 0.485 80 S N 0.032 115.680 115.700 -0.088 0.000 2.541 80 S HA 0.776 5.246 4.470 0.000 0.000 0.280 80 S C -1.940 172.412 174.600 -0.413 0.000 1.112 80 S CA -0.828 57.320 58.200 -0.087 0.000 0.925 80 S CB 1.130 64.407 63.200 0.129 0.000 1.067 80 S HN 0.504 nan 8.310 nan 0.000 0.479 81 Y N 0.525 120.543 120.300 -0.469 0.000 2.391 81 Y HA 0.685 5.235 4.550 0.000 0.000 0.341 81 Y C -1.043 174.602 175.900 -0.425 0.000 0.965 81 Y CA -0.580 57.314 58.100 -0.344 0.000 1.067 81 Y CB 1.575 39.619 38.460 -0.694 0.000 1.199 81 Y HN 0.789 nan 8.280 nan 0.000 0.450 82 W N 3.157 124.599 121.300 0.238 0.000 2.936 82 W HA 0.659 5.319 4.660 0.000 0.000 0.338 82 W C -1.159 175.511 176.519 0.253 0.000 1.121 82 W CA -0.976 56.514 57.345 0.243 0.000 1.209 82 W CB 1.004 30.639 29.460 0.292 0.000 1.420 82 W HN 0.228 nan 8.180 nan 0.000 0.516 83 L N 2.956 124.426 121.223 0.412 0.000 2.456 83 L HA 0.243 4.583 4.340 0.000 0.000 0.272 83 L C 0.906 177.967 176.870 0.319 0.000 1.189 83 L CA 0.286 55.304 54.840 0.297 0.000 0.846 83 L CB 0.384 42.536 42.059 0.154 0.000 1.111 83 L HN 0.626 nan 8.230 nan 0.000 0.475 84 S N 0.378 116.239 115.700 0.268 0.000 2.766 84 S HA 0.710 5.180 4.470 0.000 0.000 0.307 84 S C -0.182 174.526 174.600 0.182 0.000 1.121 84 S CA -0.569 57.782 58.200 0.252 0.000 0.980 84 S CB 1.920 65.311 63.200 0.319 0.000 1.159 84 S HN 0.671 nan 8.310 nan 0.000 0.546 85 T N -2.352 112.292 114.554 0.150 0.000 2.910 85 T HA 0.581 4.931 4.350 0.000 0.000 0.279 85 T C -2.219 172.505 174.700 0.040 0.000 0.989 85 T CA -1.841 60.294 62.100 0.060 0.000 0.968 85 T CB 0.732 69.591 68.868 -0.014 0.000 1.135 85 T HN 0.488 nan 8.240 nan 0.000 0.562 86 P HA 0.162 nan 4.420 nan 0.000 0.249 86 P C 0.114 177.366 177.300 -0.080 0.000 1.241 86 P CA 0.007 63.084 63.100 -0.037 0.000 0.781 86 P CB -0.150 31.525 31.700 -0.041 0.000 1.088 87 E N 3.540 123.648 120.200 -0.153 0.000 2.585 87 E HA 0.021 4.371 4.350 0.000 0.000 0.252 87 E C -1.760 174.742 176.600 -0.164 0.000 0.981 87 E CA -1.731 54.475 56.400 -0.323 0.000 0.943 87 E CB -0.171 29.024 29.700 -0.843 0.000 0.923 87 E HN 0.246 nan 8.360 nan 0.000 0.486 88 P HA -0.047 nan 4.420 nan 0.000 0.272 88 P C -0.240 177.163 177.300 0.172 0.000 1.223 88 P CA -0.174 62.928 63.100 0.003 0.000 0.784 88 P CB 0.595 32.281 31.700 -0.023 0.000 0.923 89 M N 2.901 122.595 119.600 0.158 0.000 2.238 89 M HA 0.204 4.684 4.480 0.000 0.000 0.347 89 M C -2.045 174.349 176.300 0.157 0.000 1.173 89 M CA -1.577 53.860 55.300 0.227 0.000 1.147 89 M CB 0.086 32.734 32.600 0.081 0.000 1.547 89 M HN 0.202 nan 8.290 nan 0.000 0.455 90 P HA -0.039 nan 4.420 nan 0.000 0.266 90 P C 0.538 177.867 177.300 0.048 0.000 1.193 90 P CA -0.086 63.075 63.100 0.101 0.000 0.770 90 P CB 0.465 32.209 31.700 0.073 0.000 0.836 91 M N 1.551 121.171 119.600 0.034 0.000 2.202 91 M HA -0.142 4.338 4.480 0.000 0.000 0.262 91 M C 1.814 178.119 176.300 0.009 0.000 1.063 91 M CA 2.113 57.423 55.300 0.016 0.000 1.097 91 M CB -1.621 30.986 32.600 0.012 0.000 1.382 91 M HN 0.458 nan 8.290 nan 0.000 0.413 92 S N -0.602 115.104 115.700 0.010 0.000 2.447 92 S HA -0.073 4.397 4.470 0.000 0.000 0.233 92 S C 1.347 175.944 174.600 -0.005 0.000 1.006 92 S CA 0.875 59.076 58.200 0.002 0.000 0.957 92 S CB -0.382 62.819 63.200 0.001 0.000 0.773 92 S HN 0.617 nan 8.310 nan 0.000 0.507 93 M N -0.770 118.827 119.600 -0.006 0.000 2.899 93 M HA -0.191 4.289 4.480 0.000 0.000 0.195 93 M C 0.373 176.646 176.300 -0.046 0.000 0.603 93 M CA 0.565 55.851 55.300 -0.023 0.000 0.712 93 M CB -2.489 30.098 32.600 -0.022 0.000 2.569 93 M HN 0.588 nan 8.290 nan 0.000 0.406 94 A N 0.080 122.878 122.820 -0.037 0.000 2.264 94 A HA 0.756 5.077 4.320 0.000 0.000 0.304 94 A C -2.184 175.363 177.584 -0.063 0.000 1.100 94 A CA -1.181 50.832 52.037 -0.040 0.000 0.839 94 A CB 0.141 19.128 19.000 -0.021 0.000 1.121 94 A HN 0.087 nan 8.150 nan 0.000 0.496 95 P HA 0.127 nan 4.420 nan 0.000 0.264 95 P C -0.790 176.464 177.300 -0.077 0.000 1.183 95 P CA 0.607 63.679 63.100 -0.047 0.000 0.763 95 P CB 0.161 31.874 31.700 0.022 0.000 0.807 96 I N 2.210 122.693 120.570 -0.145 0.000 2.472 96 I HA 0.362 4.532 4.170 0.000 0.000 0.290 96 I C 1.022 177.075 176.117 -0.107 0.000 1.016 96 I CA -0.028 61.169 61.300 -0.173 0.000 1.348 96 I CB 1.100 38.859 38.000 -0.402 0.000 1.417 96 I HN 0.363 nan 8.210 nan 0.000 0.521 97 T N 1.323 115.839 114.554 -0.064 0.000 2.865 97 T HA 0.740 5.090 4.350 0.000 0.000 0.294 97 T C 0.385 175.071 174.700 -0.023 0.000 1.119 97 T CA -0.156 61.922 62.100 -0.037 0.000 1.007 97 T CB 1.506 70.359 68.868 -0.024 0.000 1.225 97 T HN 1.082 nan 8.240 nan 0.000 0.515 98 G N 1.491 110.283 108.800 -0.014 0.000 2.602 98 G HA2 -0.366 3.594 3.960 0.000 0.000 0.306 98 G HA3 -0.366 3.594 3.960 0.000 0.000 0.306 98 G C 0.744 175.635 174.900 -0.016 0.000 1.301 98 G CA 1.127 46.222 45.100 -0.008 0.000 0.974 98 G HN 1.190 nan 8.290 nan 0.000 0.547 99 E N 0.732 120.925 120.200 -0.012 0.000 2.267 99 E HA -0.088 4.262 4.350 0.000 0.000 0.197 99 E C 2.253 178.850 176.600 -0.005 0.000 0.998 99 E CA 1.712 58.102 56.400 -0.017 0.000 0.830 99 E CB -0.313 29.382 29.700 -0.009 0.000 0.751 99 E HN 0.452 nan 8.360 nan 0.000 0.491 100 N N -0.101 118.609 118.700 0.017 0.000 2.520 100 N HA -0.101 4.639 4.740 0.000 0.000 0.185 100 N C 1.409 177.004 175.510 0.142 0.000 1.068 100 N CA 0.785 53.879 53.050 0.074 0.000 0.911 100 N CB 0.017 38.542 38.487 0.062 0.000 0.961 100 N HN 0.373 nan 8.380 nan 0.000 0.446 101 I N 0.386 120.973 120.570 0.029 0.000 2.584 101 I HA -0.092 4.078 4.170 0.000 0.000 0.255 101 I C 2.539 178.651 176.117 -0.009 0.000 1.145 101 I CA 0.216 61.510 61.300 -0.010 0.000 1.462 101 I CB -0.076 37.833 38.000 -0.151 0.000 1.102 101 I HN 0.003 nan 8.210 nan 0.000 0.433 102 R N 1.468 121.896 120.500 -0.119 0.000 2.134 102 R HA -0.214 4.127 4.340 0.000 0.000 0.248 102 R C -0.560 175.687 176.300 -0.088 0.000 1.143 102 R CA 2.231 58.226 56.100 -0.175 0.000 0.957 102 R CB -1.292 28.939 30.300 -0.115 0.000 0.867 102 R HN 0.223 nan 8.270 nan 0.000 0.441 103 P HA -0.121 nan 4.420 nan 0.000 0.223 103 P C 0.362 177.496 177.300 -0.275 0.000 1.144 103 P CA 1.235 64.224 63.100 -0.186 0.000 0.783 103 P CB -0.019 31.508 31.700 -0.288 0.000 0.771 104 F N -1.494 118.404 119.950 -0.087 0.000 2.664 104 F HA 0.079 4.606 4.527 0.000 0.000 0.296 104 F C 1.204 176.976 175.800 -0.045 0.000 1.125 104 F CA 0.095 58.066 58.000 -0.047 0.000 1.444 104 F CB -0.133 38.830 39.000 -0.061 0.000 1.114 104 F HN -0.212 nan 8.300 nan 0.000 0.576 105 I N 0.202 120.789 120.570 0.029 0.000 2.342 105 I HA 0.116 4.286 4.170 0.000 0.000 0.291 105 I C 0.721 176.920 176.117 0.136 0.000 1.010 105 I CA -0.580 60.737 61.300 0.028 0.000 1.308 105 I CB 0.763 38.587 38.000 -0.294 0.000 1.400 105 I HN -0.149 nan 8.210 nan 0.000 0.488 106 S N 7.044 122.877 115.700 0.222 0.000 2.585 106 S HA 0.334 4.804 4.470 0.000 0.000 0.273 106 S C 0.207 174.960 174.600 0.255 0.000 1.339 106 S CA -0.436 57.893 58.200 0.215 0.000 1.028 106 S CB 0.628 63.971 63.200 0.237 0.000 0.906 106 S HN 0.464 nan 8.310 nan 0.000 0.528 107 R N 1.086 121.679 120.500 0.155 0.000 2.720 107 R HA 0.647 4.987 4.340 0.000 0.000 0.272 107 R C -0.275 176.098 176.300 0.123 0.000 0.991 107 R CA -0.534 55.615 56.100 0.082 0.000 1.010 107 R CB 0.805 31.084 30.300 -0.035 0.000 1.141 107 R HN 0.898 nan 8.270 nan 0.000 0.494 108 c N -1.781 116.868 118.600 0.082 0.000 3.236 108 c HA 0.980 5.550 4.570 0.000 0.000 0.312 108 c C -0.569 173.505 174.090 -0.027 0.000 1.374 108 c CA -1.195 55.112 56.329 -0.036 0.000 1.455 108 c CB 1.509 43.953 42.510 -0.110 0.000 1.834 108 c HN 0.835 nan 8.230 nan 0.000 0.460 109 A N 0.423 123.144 122.820 -0.165 0.000 2.422 109 A HA 0.767 5.087 4.320 0.000 0.000 0.302 109 A C -1.222 176.161 177.584 -0.335 0.000 1.041 109 A CA -0.393 51.478 52.037 -0.277 0.000 0.708 109 A CB 1.273 20.145 19.000 -0.213 0.000 1.257 109 A HN 1.326 nan 8.150 nan 0.000 0.414 110 V N 1.453 121.057 119.914 -0.516 0.000 2.370 110 V HA 0.411 4.531 4.120 0.000 0.000 0.279 110 V C -0.281 175.607 176.094 -0.344 0.000 1.029 110 V CA -0.358 61.656 62.300 -0.476 0.000 0.870 110 V CB 0.690 31.977 31.823 -0.893 0.000 0.984 110 V HN 0.991 nan 8.190 nan 0.000 0.451 111 c N 3.852 122.358 118.600 -0.156 0.000 2.507 111 c HA 0.547 5.117 4.570 0.000 0.000 0.319 111 c C 0.199 174.283 174.090 -0.010 0.000 1.208 111 c CA -1.032 55.253 56.329 -0.075 0.000 1.619 111 c CB 1.133 43.636 42.510 -0.011 0.000 2.230 111 c HN 0.910 nan 8.230 nan 0.000 0.492 112 E N 1.226 121.430 120.200 0.007 0.000 2.283 112 E HA 0.592 4.942 4.350 0.000 0.000 0.278 112 E C -0.483 176.159 176.600 0.069 0.000 1.027 112 E CA -0.112 56.316 56.400 0.047 0.000 0.843 112 E CB 0.992 30.716 29.700 0.040 0.000 1.062 112 E HN 0.877 nan 8.360 nan 0.000 0.401 113 A N 4.949 127.838 122.820 0.115 0.000 2.374 113 A HA 0.478 4.798 4.320 0.000 0.000 0.317 113 A C -2.046 175.637 177.584 0.164 0.000 1.094 113 A CA -1.368 50.735 52.037 0.109 0.000 0.765 113 A CB 1.291 20.345 19.000 0.089 0.000 1.268 113 A HN 0.628 nan 8.150 nan 0.000 0.438 114 P HA 0.082 nan 4.420 nan 0.000 0.225 114 P C 0.463 177.820 177.300 0.095 0.000 1.156 114 P CA 1.584 64.745 63.100 0.103 0.000 0.787 114 P CB 0.375 32.087 31.700 0.020 0.000 0.802 115 A N -0.812 121.944 122.820 -0.106 0.000 2.532 115 A HA 0.624 4.944 4.320 0.000 0.000 0.290 115 A C -0.353 176.781 177.584 -0.749 0.000 1.143 115 A CA -0.945 50.793 52.037 -0.499 0.000 0.728 115 A CB 0.917 19.646 19.000 -0.452 0.000 1.317 115 A HN -0.022 nan 8.150 nan 0.000 0.414 116 M N 1.515 120.458 119.600 -1.096 0.000 2.239 116 M HA 0.345 4.825 4.480 0.000 0.000 0.348 116 M C -1.117 175.061 176.300 -0.204 0.000 1.239 116 M CA 0.241 55.145 55.300 -0.660 0.000 1.114 116 M CB 0.196 32.517 32.600 -0.466 0.000 1.641 116 M HN 0.437 nan 8.290 nan 0.000 0.453 117 V N 7.094 126.980 119.914 -0.046 0.000 2.547 117 V HA 0.555 4.675 4.120 0.000 0.000 0.299 117 V C 0.061 176.187 176.094 0.053 0.000 1.040 117 V CA -0.647 61.666 62.300 0.021 0.000 0.913 117 V CB 1.545 33.355 31.823 -0.020 0.000 0.992 117 V HN 1.024 nan 8.190 nan 0.000 0.449 118 M N 3.409 123.037 119.600 0.046 0.000 2.664 118 M HA 0.997 5.477 4.480 0.000 0.000 0.279 118 M C -1.083 175.137 176.300 -0.133 0.000 1.275 118 M CA -0.744 54.538 55.300 -0.030 0.000 0.829 118 M CB 2.446 35.011 32.600 -0.059 0.000 1.727 118 M HN 0.580 nan 8.290 nan 0.000 0.459 119 A N 1.331 124.069 122.820 -0.136 0.000 2.374 119 A HA 0.874 5.194 4.320 0.000 0.000 0.317 119 A C -0.728 176.705 177.584 -0.252 0.000 1.094 119 A CA -0.628 51.280 52.037 -0.215 0.000 0.765 119 A CB 1.621 20.534 19.000 -0.145 0.000 1.268 119 A HN 1.418 nan 8.150 nan 0.000 0.438 120 V N -0.275 119.421 119.914 -0.363 0.000 2.823 120 V HA 0.744 4.864 4.120 0.000 0.000 0.312 120 V C -0.825 174.991 176.094 -0.463 0.000 1.072 120 V CA -0.715 61.407 62.300 -0.298 0.000 0.937 120 V CB 1.789 33.475 31.823 -0.228 0.000 1.013 120 V HN 0.895 nan 8.190 nan 0.000 0.430 121 H N 2.460 121.513 119.070 -0.029 0.000 2.600 121 H HA 0.451 5.007 4.556 0.000 0.000 0.357 121 H C 0.554 175.877 175.328 -0.008 0.000 1.106 121 H CA 0.131 56.182 56.048 0.005 0.000 1.193 121 H CB 2.466 32.249 29.762 0.035 0.000 1.594 121 H HN 0.903 nan 8.280 nan 0.000 0.526 122 S N 1.463 117.218 115.700 0.091 0.000 2.458 122 S HA -0.079 4.391 4.470 0.000 0.000 0.223 122 S C 0.650 175.281 174.600 0.051 0.000 1.019 122 S CA 0.144 58.370 58.200 0.042 0.000 0.937 122 S CB 0.219 63.425 63.200 0.011 0.000 0.788 122 S HN 0.745 nan 8.310 nan 0.000 0.511 123 Q N 1.086 120.936 119.800 0.083 0.000 2.503 123 Q HA -0.152 4.188 4.340 0.000 0.000 0.267 123 Q C -0.012 176.005 176.000 0.029 0.000 1.030 123 Q CA 0.979 56.819 55.803 0.061 0.000 1.041 123 Q CB -2.556 26.203 28.738 0.036 0.000 1.406 123 Q HN 0.920 nan 8.270 nan 0.000 0.524 124 T N -3.738 110.832 114.554 0.027 0.000 2.754 124 T HA 0.654 5.004 4.350 0.000 0.000 0.296 124 T C 0.764 175.465 174.700 0.002 0.000 1.205 124 T CA -0.455 61.645 62.100 0.000 0.000 1.009 124 T CB 0.940 69.802 68.868 -0.010 0.000 1.368 124 T HN 0.327 nan 8.240 nan 0.000 0.509 125 I N -1.630 118.932 120.570 -0.013 0.000 3.428 125 I HA 0.231 4.401 4.170 0.000 0.000 0.286 125 I C 0.485 176.586 176.117 -0.026 0.000 1.287 125 I CA -0.270 61.022 61.300 -0.014 0.000 1.396 125 I CB -0.396 37.595 38.000 -0.015 0.000 1.062 125 I HN 0.468 nan 8.210 nan 0.000 0.471 126 Q N 1.823 121.608 119.800 -0.024 0.000 2.230 126 Q HA 0.539 4.879 4.340 0.000 0.000 0.248 126 Q C -0.504 175.475 176.000 -0.035 0.000 0.915 126 Q CA -0.778 55.009 55.803 -0.028 0.000 0.900 126 Q CB 2.559 31.285 28.738 -0.021 0.000 1.229 126 Q HN 0.320 nan 8.270 nan 0.000 0.439 127 I N 4.605 125.149 120.570 -0.042 0.000 2.533 127 I HA 0.104 4.274 4.170 0.000 0.000 0.284 127 I C -1.795 174.295 176.117 -0.044 0.000 1.109 127 I CA -1.767 59.503 61.300 -0.050 0.000 1.412 127 I CB 0.411 38.382 38.000 -0.047 0.000 1.396 127 I HN 0.334 nan 8.210 nan 0.000 0.543 128 P HA 0.039 nan 4.420 nan 0.000 0.271 128 P C -1.087 176.173 177.300 -0.067 0.000 1.218 128 P CA -0.402 62.662 63.100 -0.059 0.000 0.780 128 P CB 0.640 32.296 31.700 -0.074 0.000 0.901 129 Q N 0.998 120.760 119.800 -0.063 0.000 2.299 129 Q HA 0.208 4.548 4.340 0.000 0.000 0.246 129 Q C 0.147 176.095 176.000 -0.087 0.000 0.935 129 Q CA -0.177 55.590 55.803 -0.058 0.000 0.887 129 Q CB 0.648 29.360 28.738 -0.044 0.000 1.223 129 Q HN 0.489 nan 8.270 nan 0.000 0.439 130 c N 2.981 121.539 118.600 -0.069 0.000 2.657 130 c HA 0.265 4.835 4.570 0.000 0.000 0.404 130 c C -1.713 172.304 174.090 -0.122 0.000 1.291 130 c CA -0.740 55.533 56.329 -0.094 0.000 2.218 130 c CB -0.259 42.251 42.510 -0.000 0.000 2.687 130 c HN 0.621 nan 8.230 nan 0.000 0.634 131 P HA 0.089 nan 4.420 nan 0.000 0.267 131 P C -0.301 176.987 177.300 -0.019 0.000 1.200 131 P CA 0.337 63.244 63.100 -0.321 0.000 0.772 131 P CB 0.192 31.354 31.700 -0.897 0.000 0.855 132 T N 2.520 117.093 114.554 0.031 0.000 2.866 132 T HA 0.263 4.613 4.350 0.000 0.000 0.293 132 T C 1.457 176.300 174.700 0.239 0.000 1.005 132 T CA 1.585 63.747 62.100 0.104 0.000 1.162 132 T CB -0.427 68.478 68.868 0.061 0.000 0.968 132 T HN 0.830 nan 8.240 nan 0.000 0.530 133 G N 2.302 111.217 108.800 0.191 0.000 2.234 133 G HA2 -0.196 3.764 3.960 0.000 0.000 0.235 133 G HA3 -0.196 3.764 3.960 0.000 0.000 0.235 133 G C -0.129 174.853 174.900 0.137 0.000 0.997 133 G CA -0.522 44.668 45.100 0.150 0.000 0.623 133 G HN 0.633 nan 8.290 nan 0.000 0.514 134 W N 1.687 122.959 121.300 -0.046 0.000 2.449 134 W HA 0.778 5.438 4.660 0.000 0.000 0.331 134 W C 0.485 176.972 176.519 -0.055 0.000 1.119 134 W CA -0.384 56.926 57.345 -0.059 0.000 1.240 134 W CB 1.400 30.816 29.460 -0.073 0.000 1.251 134 W HN 0.121 nan 8.180 nan 0.000 0.576 135 S N 0.768 116.548 115.700 0.134 0.000 2.638 135 S HA 0.440 4.910 4.470 0.000 0.000 0.298 135 S C -0.314 174.320 174.600 0.057 0.000 1.111 135 S CA -0.801 57.440 58.200 0.068 0.000 1.027 135 S CB 1.668 64.879 63.200 0.019 0.000 1.064 135 S HN 0.365 nan 8.310 nan 0.000 0.525 136 S N 1.011 116.731 115.700 0.033 0.000 2.548 136 S HA 0.386 4.856 4.470 0.000 0.000 0.277 136 S C 0.698 175.308 174.600 0.017 0.000 1.315 136 S CA -0.616 57.590 58.200 0.010 0.000 1.050 136 S CB -0.091 63.121 63.200 0.020 0.000 0.918 136 S HN 0.635 nan 8.310 nan 0.000 0.497 137 L N 2.729 123.934 121.223 -0.030 0.000 2.445 137 L HA 0.430 4.770 4.340 0.000 0.000 0.207 137 L C -0.001 177.027 176.870 0.263 0.000 1.053 137 L CA -0.087 54.780 54.840 0.046 0.000 0.841 137 L CB 0.149 42.130 42.059 -0.131 0.000 1.074 137 L HN 0.878 nan 8.230 nan 0.000 0.479 138 W N 0.520 121.843 121.300 0.038 0.000 2.946 138 W HA 0.516 5.176 4.660 0.000 0.000 0.364 138 W C -1.901 174.634 176.519 0.027 0.000 1.134 138 W CA -1.783 55.586 57.345 0.039 0.000 1.140 138 W CB -0.122 29.372 29.460 0.057 0.000 1.463 138 W HN -0.045 nan 8.180 nan 0.000 0.564 139 I N 0.508 121.326 120.570 0.413 0.000 2.957 139 I HA 1.106 5.276 4.170 0.000 0.000 0.310 139 I C 0.149 176.454 176.117 0.314 0.000 1.063 139 I CA -0.720 60.718 61.300 0.231 0.000 1.033 139 I CB 1.958 40.008 38.000 0.084 0.000 1.230 139 I HN 1.129 nan 8.210 nan 0.000 0.447 140 G N 1.863 110.756 108.800 0.154 0.000 2.510 140 G HA2 0.470 4.430 3.960 0.000 0.000 0.277 140 G HA3 0.470 4.430 3.960 0.000 0.000 0.277 140 G C -2.275 172.580 174.900 -0.075 0.000 1.223 140 G CA -0.635 44.568 45.100 0.172 0.000 0.887 140 G HN 0.582 nan 8.290 nan 0.000 0.485 141 Y N 0.399 120.937 120.300 0.396 0.000 2.429 141 Y HA 0.581 5.131 4.550 0.000 0.000 0.342 141 Y C 0.536 176.843 175.900 0.679 0.000 1.004 141 Y CA -0.787 57.597 58.100 0.473 0.000 1.075 141 Y CB 2.458 41.190 38.460 0.453 0.000 1.214 141 Y HN 0.291 nan 8.280 nan 0.000 0.455 142 S N 3.623 119.794 115.700 0.785 0.000 2.686 142 S HA 0.073 4.543 4.470 0.000 0.000 0.324 142 S C -0.783 174.252 174.600 0.724 0.000 1.172 142 S CA -0.174 58.452 58.200 0.711 0.000 1.127 142 S CB -0.923 62.579 63.200 0.503 0.000 1.338 142 S HN 0.409 nan 8.310 nan 0.000 0.547 143 F N 4.375 124.513 119.950 0.312 0.000 2.371 143 F HA 0.411 4.938 4.527 0.000 0.000 0.363 143 F C 0.657 176.378 175.800 -0.131 0.000 1.122 143 F CA -0.825 57.038 58.000 -0.229 0.000 1.129 143 F CB 0.889 39.681 39.000 -0.346 0.000 1.173 143 F HN 0.284 nan 8.300 nan 0.000 0.489 144 V N 7.295 126.968 119.914 -0.403 0.000 3.048 144 V HA 0.297 4.417 4.120 0.000 0.000 0.241 144 V C 0.241 175.998 176.094 -0.561 0.000 1.129 144 V CA 1.218 63.282 62.300 -0.393 0.000 1.128 144 V CB 0.203 31.904 31.823 -0.202 0.000 0.849 144 V HN 0.776 nan 8.190 nan 0.000 0.475 145 M N 0.033 119.268 119.600 -0.609 0.000 3.084 145 M HA 0.469 4.949 4.480 0.000 0.000 0.273 145 M C -1.837 174.288 176.300 -0.291 0.000 1.242 145 M CA -0.590 54.345 55.300 -0.608 0.000 0.819 145 M CB 1.749 34.011 32.600 -0.562 0.000 1.625 145 M HN 0.353 nan 8.290 nan 0.000 0.493 146 H N -1.073 117.876 119.070 -0.202 0.000 3.014 146 H HA 0.803 5.359 4.556 0.000 0.000 0.337 146 H C -1.804 173.490 175.328 -0.057 0.000 1.320 146 H CA -0.221 55.871 56.048 0.073 0.000 1.128 146 H CB 1.776 31.462 29.762 -0.127 0.000 1.862 146 H HN 1.029 nan 8.280 nan 0.000 0.536 147 T N -1.751 112.990 114.554 0.312 0.000 2.843 147 T HA 0.624 4.974 4.350 0.000 0.000 0.302 147 T C -0.349 174.508 174.700 0.262 0.000 1.232 147 T CA -0.225 61.951 62.100 0.128 0.000 1.009 147 T CB 2.563 71.508 68.868 0.128 0.000 1.254 147 T HN 0.734 nan 8.240 nan 0.000 0.504 148 S N -0.368 115.415 115.700 0.138 0.000 4.151 148 S HA 0.720 5.190 4.470 0.000 0.000 0.220 148 S C -0.264 174.375 174.600 0.064 0.000 1.151 148 S CA 0.073 58.394 58.200 0.202 0.000 1.347 148 S CB -0.191 63.259 63.200 0.417 0.000 1.781 148 S HN 1.568 nan 8.310 nan 0.000 0.681 149 A N 0.624 123.481 122.820 0.062 0.000 2.567 149 A HA 0.441 4.761 4.320 0.000 0.000 0.240 149 A C 1.432 178.977 177.584 -0.065 0.000 1.053 149 A CA 0.996 53.010 52.037 -0.038 0.000 0.755 149 A CB -1.518 17.382 19.000 -0.167 0.000 0.978 149 A HN 2.128 nan 8.150 nan 0.000 0.507 150 G N 1.267 110.048 108.800 -0.031 0.000 2.187 150 G HA2 0.073 4.033 3.960 0.000 0.000 0.261 150 G HA3 0.073 4.033 3.960 0.000 0.000 0.261 150 G C 1.135 176.012 174.900 -0.039 0.000 1.000 150 G CA 1.253 46.337 45.100 -0.027 0.000 0.718 150 G HN 2.736 nan 8.290 nan 0.000 0.519 151 A N -2.239 120.554 122.820 -0.046 0.000 2.847 151 A HA -0.157 4.163 4.320 0.000 0.000 0.263 151 A C 0.725 178.264 177.584 -0.075 0.000 1.391 151 A CA 2.290 54.297 52.037 -0.049 0.000 0.866 151 A CB -1.282 17.698 19.000 -0.034 0.000 1.057 151 A HN 0.960 nan 8.150 nan 0.000 0.673 152 E N -0.720 119.428 120.200 -0.086 0.000 2.318 152 E HA 0.670 5.020 4.350 0.000 0.000 0.265 152 E C 0.777 177.242 176.600 -0.225 0.000 1.069 152 E CA 0.795 57.119 56.400 -0.127 0.000 0.893 152 E CB 1.478 31.131 29.700 -0.078 0.000 1.076 152 E HN 1.299 nan 8.360 nan 0.000 0.414 153 G N -0.227 108.326 108.800 -0.411 0.000 2.356 153 G HA2 0.419 4.379 3.960 0.000 0.000 0.281 153 G HA3 0.419 4.379 3.960 0.000 0.000 0.281 153 G C -1.071 173.272 174.900 -0.928 0.000 1.246 153 G CA 0.131 44.708 45.100 -0.872 0.000 0.889 153 G HN 0.687 nan 8.290 nan 0.000 0.486 154 S N -2.296 112.664 115.700 -1.233 0.000 2.757 154 S HA 0.948 5.418 4.470 0.000 0.000 0.285 154 S C -0.095 173.858 174.600 -1.077 0.000 1.196 154 S CA 0.320 57.987 58.200 -0.889 0.000 0.856 154 S CB 1.386 64.210 63.200 -0.627 0.000 1.212 154 S HN 2.433 nan 8.310 nan 0.000 0.516 155 G N -0.564 107.850 108.800 -0.643 0.000 2.749 155 G HA2 0.629 4.589 3.960 0.000 0.000 0.300 155 G HA3 0.629 4.589 3.960 0.000 0.000 0.300 155 G C -2.130 172.562 174.900 -0.347 0.000 1.352 155 G CA -0.687 44.074 45.100 -0.566 0.000 0.789 155 G HN 0.600 nan 8.290 nan 0.000 0.509 156 Q N -0.595 119.014 119.800 -0.319 0.000 2.301 156 Q HA 0.690 5.030 4.340 0.000 0.000 0.267 156 Q C -0.184 175.741 176.000 -0.126 0.000 1.035 156 Q CA -0.878 54.821 55.803 -0.174 0.000 0.856 156 Q CB 2.040 30.701 28.738 -0.130 0.000 1.337 156 Q HN 0.833 nan 8.270 nan 0.000 0.450 157 A N 1.941 124.728 122.820 -0.055 0.000 2.366 157 A HA 0.309 4.629 4.320 0.000 0.000 0.272 157 A C 0.836 178.424 177.584 0.006 0.000 1.135 157 A CA -0.325 51.691 52.037 -0.035 0.000 0.804 157 A CB 0.018 19.014 19.000 -0.007 0.000 1.064 157 A HN 0.815 nan 8.150 nan 0.000 0.499 158 L N 1.820 123.036 121.223 -0.012 0.000 2.549 158 L HA -0.110 4.230 4.340 0.000 0.000 0.229 158 L C 2.140 179.117 176.870 0.179 0.000 1.158 158 L CA 1.194 56.056 54.840 0.037 0.000 0.842 158 L CB -0.134 41.874 42.059 -0.084 0.000 0.952 158 L HN 0.838 nan 8.230 nan 0.000 0.452 159 A N -1.711 121.163 122.820 0.089 0.000 2.430 159 A HA 0.165 4.485 4.320 0.000 0.000 0.243 159 A C 0.909 178.520 177.584 0.046 0.000 1.254 159 A CA -0.061 52.009 52.037 0.056 0.000 0.914 159 A CB 0.191 19.199 19.000 0.012 0.000 0.998 159 A HN 0.202 nan 8.150 nan 0.000 0.515 160 S N -0.142 115.605 115.700 0.079 0.000 2.578 160 S HA 0.475 4.945 4.470 0.000 0.000 0.283 160 S C -1.973 172.692 174.600 0.108 0.000 1.195 160 S CA -1.407 56.842 58.200 0.082 0.000 1.050 160 S CB 1.233 64.486 63.200 0.088 0.000 1.012 160 S HN 0.037 nan 8.310 nan 0.000 0.511 161 P HA 0.039 nan 4.420 nan 0.000 0.221 161 P C 1.354 178.857 177.300 0.339 0.000 1.145 161 P CA 0.925 64.103 63.100 0.129 0.000 0.795 161 P CB -0.153 31.603 31.700 0.092 0.000 0.775 162 G N -0.016 108.960 108.800 0.293 0.000 2.470 162 G HA2 -0.209 3.752 3.960 0.000 0.000 0.220 162 G HA3 -0.209 3.752 3.960 0.000 0.000 0.220 162 G C 1.401 176.492 174.900 0.318 0.000 1.121 162 G CA 0.935 46.225 45.100 0.318 0.000 0.766 162 G HN 0.414 nan 8.290 nan 0.000 0.553 163 S N -1.900 113.973 115.700 0.288 0.000 2.631 163 S HA 0.156 4.626 4.470 0.000 0.000 0.217 163 S C 0.619 175.515 174.600 0.493 0.000 0.958 163 S CA -0.198 58.193 58.200 0.319 0.000 0.920 163 S CB -0.255 63.108 63.200 0.272 0.000 0.776 163 S HN 0.165 nan 8.310 nan 0.000 0.517 164 c N 2.466 121.352 118.600 0.477 0.000 2.409 164 c HA 0.571 5.141 4.570 0.000 0.000 0.297 164 c C -0.262 174.195 174.090 0.611 0.000 1.083 164 c CA -1.111 55.529 56.329 0.517 0.000 1.515 164 c CB -1.233 41.486 42.510 0.349 0.000 1.869 164 c HN 0.631 nan 8.230 nan 0.000 0.413 165 L N 5.266 126.833 121.223 0.572 0.000 2.290 165 L HA 0.285 4.625 4.340 0.000 0.000 0.284 165 L C 1.391 178.536 176.870 0.459 0.000 1.078 165 L CA 0.115 55.223 54.840 0.448 0.000 0.815 165 L CB 1.153 43.427 42.059 0.359 0.000 1.162 165 L HN 0.684 nan 8.230 nan 0.000 0.435 166 E N 1.749 122.108 120.200 0.265 0.000 2.153 166 E HA -0.099 4.251 4.350 0.000 0.000 0.194 166 E C -0.211 176.578 176.600 0.315 0.000 0.988 166 E CA 0.971 57.505 56.400 0.223 0.000 0.811 166 E CB 0.250 29.929 29.700 -0.035 0.000 0.746 166 E HN 0.576 nan 8.360 nan 0.000 0.466 167 E N 0.330 120.681 120.200 0.250 0.000 2.191 167 E HA 0.178 4.528 4.350 0.000 0.000 0.263 167 E C -1.224 175.431 176.600 0.092 0.000 0.881 167 E CA -0.608 55.902 56.400 0.184 0.000 0.757 167 E CB 1.404 31.154 29.700 0.085 0.000 1.147 167 E HN -0.028 nan 8.360 nan 0.000 0.414 168 F N 4.052 123.803 119.950 -0.332 0.000 2.484 168 F HA 0.222 4.749 4.527 0.000 0.000 0.360 168 F C -0.208 175.389 175.800 -0.338 0.000 1.101 168 F CA 0.038 57.671 58.000 -0.613 0.000 1.251 168 F CB 0.449 38.619 39.000 -1.383 0.000 1.132 168 F HN 0.255 nan 8.300 nan 0.000 0.570 169 R N 3.804 123.664 120.500 -1.067 0.000 2.564 169 R HA 0.155 4.495 4.340 0.000 0.000 0.284 169 R C 0.514 176.352 176.300 -0.769 0.000 1.031 169 R CA 0.040 55.766 56.100 -0.624 0.000 0.904 169 R CB 1.528 31.688 30.300 -0.233 0.000 1.199 169 R HN 0.787 nan 8.270 nan 0.000 0.443 170 S N 0.645 116.064 115.700 -0.468 0.000 2.423 170 S HA -0.027 4.443 4.470 0.000 0.000 0.231 170 S C 0.969 175.530 174.600 -0.065 0.000 1.014 170 S CA 0.818 58.891 58.200 -0.211 0.000 0.965 170 S CB 0.230 63.397 63.200 -0.057 0.000 0.785 170 S HN 0.624 nan 8.310 nan 0.000 0.495 171 A N 2.421 125.176 122.820 -0.109 0.000 2.978 171 A HA 0.592 4.912 4.320 0.000 0.000 0.341 171 A C -1.690 175.897 177.584 0.004 0.000 1.105 171 A CA -1.381 50.615 52.037 -0.069 0.000 0.819 171 A CB 0.832 19.742 19.000 -0.150 0.000 1.080 171 A HN 0.327 nan 8.150 nan 0.000 0.476 172 P HA 0.080 nan 4.420 nan 0.000 0.241 172 P C -0.156 177.288 177.300 0.240 0.000 1.191 172 P CA 0.630 63.768 63.100 0.062 0.000 0.771 172 P CB -0.309 31.306 31.700 -0.142 0.000 0.929 173 F N -1.391 118.669 119.950 0.182 0.000 2.629 173 F HA 0.714 5.241 4.527 0.000 0.000 0.316 173 F C -1.080 174.820 175.800 0.168 0.000 1.081 173 F CA -2.139 55.972 58.000 0.186 0.000 0.954 173 F CB 0.908 39.998 39.000 0.149 0.000 1.337 173 F HN -0.320 nan 8.300 nan 0.000 0.474 174 I N 1.116 121.819 120.570 0.223 0.000 2.740 174 I HA 0.416 4.586 4.170 0.000 0.000 0.303 174 I C -1.188 175.036 176.117 0.179 0.000 1.044 174 I CA -0.712 60.505 61.300 -0.138 0.000 1.064 174 I CB 2.080 39.867 38.000 -0.355 0.000 1.249 174 I HN 0.941 nan 8.210 nan 0.000 0.433 175 E N 6.048 126.276 120.200 0.046 0.000 2.175 175 E HA 0.446 4.796 4.350 0.000 0.000 0.278 175 E C -1.724 174.665 176.600 -0.351 0.000 0.969 175 E CA -0.581 55.725 56.400 -0.156 0.000 0.796 175 E CB 1.307 31.080 29.700 0.122 0.000 1.104 175 E HN 0.658 nan 8.360 nan 0.000 0.395 176 c N 3.084 121.374 118.600 -0.518 0.000 2.719 176 c HA 0.611 5.181 4.570 0.000 0.000 0.327 176 c C -0.763 172.877 174.090 -0.750 0.000 1.238 176 c CA -0.695 55.321 56.329 -0.521 0.000 1.727 176 c CB 0.873 43.323 42.510 -0.100 0.000 2.256 176 c HN 0.877 nan 8.230 nan 0.000 0.489 177 H N -0.967 118.018 119.070 -0.142 0.000 2.834 177 H HA 0.475 5.031 4.556 0.000 0.000 0.369 177 H C 1.064 176.252 175.328 -0.233 0.000 1.174 177 H CA -0.042 55.859 56.048 -0.244 0.000 1.165 177 H CB 0.926 30.518 29.762 -0.283 0.000 1.820 177 H HN 0.755 nan 8.280 nan 0.000 0.558 178 G N 0.334 109.040 108.800 -0.157 0.000 2.462 178 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 178 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 178 G C 1.356 176.125 174.900 -0.219 0.000 1.121 178 G CA 0.812 45.755 45.100 -0.262 0.000 0.758 178 G HN 0.723 nan 8.290 nan 0.000 0.559 179 R N -0.157 120.260 120.500 -0.138 0.000 2.316 179 R HA 0.266 4.606 4.340 0.000 0.000 0.202 179 R C 1.637 177.889 176.300 -0.079 0.000 1.029 179 R CA 0.989 57.021 56.100 -0.113 0.000 1.018 179 R CB -0.280 29.958 30.300 -0.102 0.000 0.888 179 R HN 0.466 nan 8.270 nan 0.000 0.471 180 G N 0.541 109.300 108.800 -0.068 0.000 2.179 180 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 180 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 180 G C 0.203 175.096 174.900 -0.012 0.000 0.990 180 G CA 0.167 45.240 45.100 -0.046 0.000 0.646 180 G HN 0.593 nan 8.290 nan 0.000 0.517 181 T N -1.724 112.853 114.554 0.039 0.000 2.928 181 T HA 0.699 5.049 4.350 0.000 0.000 0.284 181 T C 0.048 174.765 174.700 0.029 0.000 1.008 181 T CA -0.179 61.968 62.100 0.077 0.000 1.057 181 T CB 2.661 71.630 68.868 0.168 0.000 1.018 181 T HN 0.784 nan 8.240 nan 0.000 0.493 182 c N 2.158 120.729 118.600 -0.047 0.000 2.888 182 c HA 0.934 5.504 4.570 0.000 0.000 0.308 182 c C -0.285 173.703 174.090 -0.170 0.000 1.213 182 c CA -0.671 55.568 56.329 -0.150 0.000 1.461 182 c CB 1.641 44.033 42.510 -0.197 0.000 1.934 182 c HN 1.148 nan 8.230 nan 0.000 0.474 183 N N -0.617 117.980 118.700 -0.171 0.000 3.348 183 N HA 0.386 5.126 4.740 0.000 0.000 0.233 183 N C -2.128 173.151 175.510 -0.384 0.000 1.440 183 N CA -0.579 52.284 53.050 -0.311 0.000 0.887 183 N CB 0.681 38.970 38.487 -0.331 0.000 1.410 183 N HN 0.612 nan 8.380 nan 0.000 0.502 184 Y N 0.597 120.703 120.300 -0.324 0.000 2.352 184 Y HA 0.501 5.051 4.550 0.000 0.000 0.326 184 Y C -0.448 175.189 175.900 -0.437 0.000 1.166 184 Y CA 0.057 58.033 58.100 -0.206 0.000 1.182 184 Y CB 0.999 39.378 38.460 -0.135 0.000 1.216 184 Y HN 0.340 nan 8.280 nan 0.000 0.474 185 Y N -0.444 119.974 120.300 0.196 0.000 2.499 185 Y HA 0.469 5.019 4.550 0.000 0.000 0.347 185 Y C 0.827 176.812 175.900 0.141 0.000 0.987 185 Y CA -0.962 57.232 58.100 0.158 0.000 1.044 185 Y CB 1.950 40.510 38.460 0.167 0.000 1.245 185 Y HN 0.694 nan 8.280 nan 0.000 0.461 186 A N 1.452 124.419 122.820 0.245 0.000 2.024 186 A HA -0.229 4.091 4.320 0.000 0.000 0.220 186 A C 1.554 179.264 177.584 0.210 0.000 1.164 186 A CA 2.115 54.267 52.037 0.192 0.000 0.643 186 A CB -0.618 18.475 19.000 0.154 0.000 0.806 186 A HN 0.806 nan 8.150 nan 0.000 0.451 187 N N 0.008 118.799 118.700 0.151 0.000 2.268 187 N HA 0.283 5.024 4.740 0.000 0.000 0.204 187 N C 0.206 175.650 175.510 -0.109 0.000 1.124 187 N CA 0.571 53.561 53.050 -0.100 0.000 0.838 187 N CB -0.376 38.033 38.487 -0.129 0.000 0.994 187 N HN 0.285 nan 8.380 nan 0.000 0.489 188 A N 1.090 124.024 122.820 0.190 0.000 2.410 188 A HA 0.287 4.607 4.320 0.000 0.000 0.292 188 A C -0.788 177.065 177.584 0.449 0.000 1.232 188 A CA -0.436 51.782 52.037 0.303 0.000 0.893 188 A CB -0.521 18.556 19.000 0.129 0.000 1.131 188 A HN 0.390 nan 8.150 nan 0.000 0.530 189 Y N 1.844 122.338 120.300 0.323 0.000 2.361 189 Y HA 0.440 4.990 4.550 0.000 0.000 0.332 189 Y C 0.809 176.884 175.900 0.291 0.000 1.101 189 Y CA -0.836 57.362 58.100 0.164 0.000 1.137 189 Y CB 2.123 40.586 38.460 0.004 0.000 1.207 189 Y HN 0.750 nan 8.280 nan 0.000 0.463 190 S N 2.603 118.477 115.700 0.290 0.000 2.478 190 S HA 0.622 5.092 4.470 0.000 0.000 0.312 190 S C -1.242 173.377 174.600 0.030 0.000 1.094 190 S CA -0.729 57.698 58.200 0.379 0.000 1.081 190 S CB 0.717 64.212 63.200 0.490 0.000 1.007 190 S HN 0.405 nan 8.310 nan 0.000 0.475 191 F N 1.883 121.862 119.950 0.048 0.000 2.436 191 F HA 0.685 5.212 4.527 0.000 0.000 0.340 191 F C -0.493 175.217 175.800 -0.149 0.000 1.113 191 F CA -0.608 57.408 58.000 0.027 0.000 1.022 191 F CB 1.178 40.157 39.000 -0.035 0.000 1.128 191 F HN 0.630 nan 8.300 nan 0.000 0.466 192 W N 3.286 124.798 121.300 0.354 0.000 2.882 192 W HA 0.664 5.324 4.660 0.000 0.000 0.345 192 W C -1.094 175.560 176.519 0.225 0.000 1.125 192 W CA -0.962 56.585 57.345 0.337 0.000 1.167 192 W CB 0.853 30.557 29.460 0.406 0.000 1.431 192 W HN 0.175 nan 8.180 nan 0.000 0.543 193 L N 2.864 124.322 121.223 0.392 0.000 2.416 193 L HA 0.422 4.762 4.340 0.000 0.000 0.272 193 L C 0.734 177.758 176.870 0.256 0.000 1.161 193 L CA -0.322 54.650 54.840 0.221 0.000 0.845 193 L CB 0.150 42.270 42.059 0.102 0.000 1.119 193 L HN 0.625 nan 8.230 nan 0.000 0.464 194 A N 2.056 124.984 122.820 0.179 0.000 2.252 194 A HA 0.568 4.888 4.320 0.000 0.000 0.305 194 A C 0.136 177.774 177.584 0.090 0.000 1.097 194 A CA -0.459 51.671 52.037 0.155 0.000 0.849 194 A CB 0.743 19.826 19.000 0.138 0.000 1.142 194 A HN 0.713 nan 8.150 nan 0.000 0.499 195 T N 0.032 114.614 114.554 0.047 0.000 2.794 195 T HA 0.543 4.893 4.350 0.000 0.000 0.296 195 T C -0.195 174.481 174.700 -0.040 0.000 0.949 195 T CA -0.217 61.876 62.100 -0.011 0.000 1.101 195 T CB -0.003 68.821 68.868 -0.074 0.000 0.905 195 T HN 0.316 nan 8.240 nan 0.000 0.516 196 I N 2.699 123.252 120.570 -0.028 0.000 2.436 196 I HA 0.339 4.509 4.170 0.000 0.000 0.289 196 I C 0.216 176.309 176.117 -0.039 0.000 1.010 196 I CA -0.913 60.363 61.300 -0.039 0.000 1.098 196 I CB 1.783 39.761 38.000 -0.038 0.000 1.266 196 I HN 0.707 nan 8.210 nan 0.000 0.434 197 E N 5.674 125.848 120.200 -0.044 0.000 2.313 197 E HA 0.251 4.601 4.350 0.000 0.000 0.276 197 E C 1.003 177.592 176.600 -0.018 0.000 1.031 197 E CA -0.339 56.042 56.400 -0.031 0.000 0.857 197 E CB 1.469 31.150 29.700 -0.032 0.000 1.040 197 E HN 0.403 nan 8.360 nan 0.000 0.408 198 R N 1.038 121.535 120.500 -0.005 0.000 2.105 198 R HA -0.148 4.192 4.340 0.000 0.000 0.239 198 R C 2.072 178.391 176.300 0.032 0.000 1.135 198 R CA 1.755 57.863 56.100 0.013 0.000 0.967 198 R CB -0.227 30.085 30.300 0.020 0.000 0.861 198 R HN 0.502 nan 8.270 nan 0.000 0.442 199 S N 0.527 116.241 115.700 0.024 0.000 2.474 199 S HA -0.041 4.429 4.470 0.000 0.000 0.235 199 S C 1.257 175.880 174.600 0.038 0.000 0.997 199 S CA 0.749 58.971 58.200 0.035 0.000 0.949 199 S CB 0.169 63.381 63.200 0.021 0.000 0.766 199 S HN 0.211 nan 8.310 nan 0.000 0.517 200 E N 0.613 120.822 120.200 0.014 0.000 2.498 200 E HA 0.302 4.652 4.350 0.000 0.000 0.203 200 E C 1.484 178.062 176.600 -0.036 0.000 1.013 200 E CA -0.065 56.335 56.400 0.001 0.000 0.927 200 E CB -0.265 29.425 29.700 -0.015 0.000 1.012 200 E HN 0.586 nan 8.360 nan 0.000 0.482 201 M N -0.311 119.257 119.600 -0.053 0.000 2.089 201 M HA -0.150 4.330 4.480 0.000 0.000 0.257 201 M C 0.631 176.659 176.300 -0.454 0.000 1.071 201 M CA 1.737 56.895 55.300 -0.237 0.000 1.096 201 M CB -0.310 32.166 32.600 -0.208 0.000 1.330 201 M HN 0.005 nan 8.290 nan 0.000 0.403 202 F N 0.553 120.503 119.950 0.000 0.000 2.983 202 F HA 0.305 4.832 4.527 0.000 0.000 0.307 202 F C 0.192 175.993 175.800 0.002 0.000 1.218 202 F CA -0.342 57.658 58.000 0.001 0.000 1.323 202 F CB 0.130 39.130 39.000 -0.001 0.000 0.989 202 F HN -0.203 nan 8.300 nan 0.000 0.509 203 K N 0.583 121.023 120.400 0.067 0.000 2.395 203 K HA 0.311 4.631 4.320 0.000 0.000 0.247 203 K C -0.463 176.149 176.600 0.021 0.000 0.973 203 K CA -1.066 55.253 56.287 0.053 0.000 0.828 203 K CB 2.470 34.995 32.500 0.041 0.000 1.272 203 K HN 0.037 nan 8.250 nan 0.000 0.439 204 K N 2.519 122.934 120.400 0.025 0.000 2.451 204 K HA 0.103 4.423 4.320 0.000 0.000 0.280 204 K C -2.111 174.496 176.600 0.011 0.000 1.020 204 K CA -0.906 55.392 56.287 0.017 0.000 1.008 204 K CB 0.121 32.634 32.500 0.021 0.000 0.917 204 K HN 0.153 nan 8.250 nan 0.000 0.478 205 P HA 0.015 nan 4.420 nan 0.000 0.269 205 P C -1.123 176.190 177.300 0.023 0.000 1.209 205 P CA -0.047 63.060 63.100 0.011 0.000 0.776 205 P CB 0.714 32.422 31.700 0.014 0.000 0.876 206 T N 4.259 118.830 114.554 0.030 0.000 2.727 206 T HA 0.328 4.678 4.350 0.000 0.000 0.298 206 T C -1.984 172.748 174.700 0.053 0.000 0.942 206 T CA -1.009 61.113 62.100 0.037 0.000 0.997 206 T CB -0.162 68.729 68.868 0.039 0.000 0.917 206 T HN 0.298 nan 8.240 nan 0.000 0.487 207 P HA 0.336 nan 4.420 nan 0.000 0.267 207 P C -0.672 176.650 177.300 0.036 0.000 1.200 207 P CA -0.239 62.883 63.100 0.037 0.000 0.772 207 P CB 0.527 32.242 31.700 0.024 0.000 0.855 208 S N 0.356 116.066 115.700 0.016 0.000 2.562 208 S HA 0.475 4.945 4.470 0.000 0.000 0.274 208 S C -1.230 173.320 174.600 -0.083 0.000 1.160 208 S CA -0.574 57.607 58.200 -0.032 0.000 0.933 208 S CB 0.839 64.017 63.200 -0.038 0.000 1.100 208 S HN 0.314 nan 8.310 nan 0.000 0.468 209 T N 5.872 120.371 114.554 -0.092 0.000 2.788 209 T HA 0.498 4.848 4.350 0.000 0.000 0.296 209 T C -0.842 173.782 174.700 -0.126 0.000 1.009 209 T CA -0.587 61.458 62.100 -0.092 0.000 0.949 209 T CB 0.513 69.347 68.868 -0.056 0.000 0.946 209 T HN 0.424 nan 8.240 nan 0.000 0.453 210 L N 3.271 124.402 121.223 -0.152 0.000 2.334 210 L HA 0.621 4.961 4.340 0.000 0.000 0.275 210 L C 0.510 177.315 176.870 -0.108 0.000 1.036 210 L CA -0.508 54.234 54.840 -0.163 0.000 0.807 210 L CB 1.215 43.139 42.059 -0.226 0.000 1.231 210 L HN 0.514 nan 8.230 nan 0.000 0.438 211 K N 0.593 120.937 120.400 -0.094 0.000 2.313 211 K HA 0.730 5.050 4.320 0.000 0.000 0.235 211 K C -0.474 176.084 176.600 -0.071 0.000 1.035 211 K CA -0.936 55.309 56.287 -0.069 0.000 0.868 211 K CB 1.863 34.330 32.500 -0.054 0.000 1.232 211 K HN 0.690 nan 8.250 nan 0.000 0.459 212 A N 0.268 123.056 122.820 -0.055 0.000 2.567 212 A HA 0.338 4.658 4.320 0.000 0.000 0.240 212 A C 1.069 178.617 177.584 -0.060 0.000 1.053 212 A CA 1.446 53.452 52.037 -0.053 0.000 0.755 212 A CB -1.002 17.974 19.000 -0.042 0.000 0.978 212 A HN 0.904 nan 8.150 nan 0.000 0.507 213 G N 1.541 110.298 108.800 -0.072 0.000 2.308 213 G HA2 -0.261 3.699 3.960 0.000 0.000 0.221 213 G HA3 -0.261 3.699 3.960 0.000 0.000 0.221 213 G C 0.504 175.353 174.900 -0.085 0.000 1.032 213 G CA 0.655 45.713 45.100 -0.069 0.000 0.623 213 G HN 1.362 nan 8.290 nan 0.000 0.506 214 E N 1.004 121.145 120.200 -0.098 0.000 2.603 214 E HA 0.509 4.859 4.350 0.000 0.000 0.211 214 E C 2.030 178.534 176.600 -0.159 0.000 0.995 214 E CA -0.302 56.035 56.400 -0.105 0.000 0.990 214 E CB 0.060 29.708 29.700 -0.086 0.000 1.036 214 E HN 0.458 nan 8.360 nan 0.000 0.475 215 L N 0.975 122.074 121.223 -0.208 0.000 1.970 215 L HA -0.129 4.211 4.340 0.000 0.000 0.212 215 L C 2.430 179.029 176.870 -0.450 0.000 1.071 215 L CA 1.643 56.299 54.840 -0.306 0.000 0.751 215 L CB -0.434 41.443 42.059 -0.304 0.000 0.889 215 L HN 0.159 nan 8.230 nan 0.000 0.432 216 R N -0.210 119.951 120.500 -0.566 0.000 2.293 216 R HA -0.113 4.227 4.340 0.000 0.000 0.219 216 R C 2.198 178.393 176.300 -0.174 0.000 1.091 216 R CA 1.406 57.193 56.100 -0.523 0.000 1.004 216 R CB -0.665 29.380 30.300 -0.425 0.000 0.865 216 R HN 0.569 nan 8.270 nan 0.000 0.469 217 T N -2.124 112.378 114.554 -0.087 0.000 2.849 217 T HA -0.204 4.146 4.350 0.000 0.000 0.270 217 T C 1.338 176.148 174.700 0.184 0.000 1.066 217 T CA 1.290 63.431 62.100 0.067 0.000 1.130 217 T CB -0.254 68.692 68.868 0.130 0.000 0.864 217 T HN 0.489 nan 8.240 nan 0.000 0.481 218 H N -0.426 118.589 119.070 -0.091 0.000 2.592 218 H HA 0.438 4.994 4.556 0.000 0.000 0.279 218 H C -0.392 174.929 175.328 -0.012 0.000 1.089 218 H CA -0.578 55.446 56.048 -0.040 0.000 1.150 218 H CB 0.860 30.605 29.762 -0.027 0.000 1.575 218 H HN 0.237 nan 8.280 nan 0.000 0.547 219 V N 2.064 122.013 119.914 0.058 0.000 2.383 219 V HA 0.018 4.138 4.120 0.000 0.000 0.275 219 V C 0.708 176.904 176.094 0.171 0.000 1.036 219 V CA -0.333 62.027 62.300 0.100 0.000 0.889 219 V CB 1.427 33.197 31.823 -0.088 0.000 0.985 219 V HN 0.287 nan 8.190 nan 0.000 0.459 220 S N 6.168 121.998 115.700 0.217 0.000 2.566 220 S HA 0.235 4.705 4.470 0.000 0.000 0.280 220 S C 0.194 174.920 174.600 0.210 0.000 1.343 220 S CA -0.244 58.069 58.200 0.190 0.000 1.036 220 S CB 0.268 63.594 63.200 0.210 0.000 0.866 220 S HN 0.637 nan 8.310 nan 0.000 0.526 221 R N 1.104 121.665 120.500 0.102 0.000 2.758 221 R HA 0.695 5.035 4.340 0.000 0.000 0.265 221 R C -0.142 176.189 176.300 0.052 0.000 1.016 221 R CA -0.587 55.510 56.100 -0.004 0.000 1.040 221 R CB 0.546 30.776 30.300 -0.118 0.000 1.152 221 R HN 0.912 nan 8.270 nan 0.000 0.503 222 c N -1.331 117.262 118.600 -0.011 0.000 3.323 222 c HA 0.753 5.323 4.570 0.000 0.000 0.324 222 c C -0.928 173.098 174.090 -0.108 0.000 1.428 222 c CA -0.856 55.404 56.329 -0.115 0.000 1.368 222 c CB 1.980 44.368 42.510 -0.203 0.000 1.731 222 c HN 0.798 nan 8.230 nan 0.000 0.455 223 Q N 0.390 120.077 119.800 -0.189 0.000 2.309 223 Q HA 0.649 4.989 4.340 0.000 0.000 0.273 223 Q C -1.932 173.895 176.000 -0.287 0.000 1.040 223 Q CA -0.399 55.300 55.803 -0.173 0.000 0.834 223 Q CB 2.452 31.116 28.738 -0.125 0.000 1.345 223 Q HN 0.786 nan 8.270 nan 0.000 0.414 224 V N 3.127 122.775 119.914 -0.442 0.000 2.407 224 V HA 0.490 4.610 4.120 0.000 0.000 0.278 224 V C -0.273 175.615 176.094 -0.343 0.000 1.037 224 V CA -0.292 61.667 62.300 -0.568 0.000 0.900 224 V CB 0.964 32.013 31.823 -1.291 0.000 0.983 224 V HN 0.868 nan 8.190 nan 0.000 0.459 225 c N 5.518 124.008 118.600 -0.184 0.000 2.719 225 c HA 0.892 5.462 4.570 0.000 0.000 0.327 225 c C -0.155 174.048 174.090 0.188 0.000 1.238 225 c CA -0.818 55.523 56.329 0.020 0.000 1.727 225 c CB 1.606 44.156 42.510 0.067 0.000 2.256 225 c HN 0.961 nan 8.230 nan 0.000 0.489 226 M N 1.004 120.743 119.600 0.233 0.000 2.449 226 M HA 0.371 4.851 4.480 0.000 0.000 0.291 226 M C -1.577 174.615 176.300 -0.179 0.000 1.148 226 M CA -0.302 55.014 55.300 0.025 0.000 0.925 226 M CB 1.330 33.894 32.600 -0.059 0.000 1.767 226 M HN 0.852 nan 8.290 nan 0.000 0.503 227 R N 3.258 123.411 120.500 -0.578 0.000 2.491 227 R HA 0.461 4.801 4.340 0.000 0.000 0.283 227 R C -0.399 175.733 176.300 -0.279 0.000 1.072 227 R CA 0.054 55.837 56.100 -0.528 0.000 1.048 227 R CB 0.953 30.800 30.300 -0.755 0.000 0.983 227 R HN 0.639 nan 8.270 nan 0.000 0.450 228 R N 0.000 120.395 120.500 -0.176 0.000 2.786 228 R HA 0.000 4.340 4.340 0.000 0.000 0.208 228 R CA 0.000 56.037 56.100 -0.105 0.000 0.921 228 R CB 0.000 30.265 30.300 -0.058 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535