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 1m3d_1_E 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 0.000 175.081 175.328 -0.411 0.000 0.993 4 H CA 0.000 55.957 56.048 -0.152 0.000 1.023 4 H CB 0.000 29.721 29.762 -0.068 0.000 1.292 5 G N 1.072 109.688 108.800 -0.306 0.000 2.980 5 G HA2 -0.115 3.845 3.960 0.000 0.000 0.255 5 G HA3 -0.115 3.845 3.960 0.000 0.000 0.255 5 G C -0.902 173.678 174.900 -0.534 0.000 1.020 5 G CA -0.107 44.793 45.100 -0.333 0.000 1.230 5 G HN 0.163 nan 8.290 nan 0.000 0.580 6 F N 1.103 121.084 119.950 0.051 0.000 2.507 6 F HA 0.657 5.184 4.527 0.000 0.000 0.325 6 F C 0.848 176.673 175.800 0.042 0.000 1.116 6 F CA -1.164 56.867 58.000 0.051 0.000 0.930 6 F CB 1.635 40.663 39.000 0.047 0.000 1.146 6 F HN 0.185 nan 8.300 nan 0.000 0.447 7 L N 3.563 124.902 121.223 0.193 0.000 2.375 7 L HA 0.694 5.034 4.340 0.000 0.000 0.271 7 L C -0.413 176.538 176.870 0.135 0.000 1.107 7 L CA -0.956 53.961 54.840 0.127 0.000 0.806 7 L CB 1.539 43.654 42.059 0.093 0.000 1.146 7 L HN 0.444 nan 8.230 nan 0.000 0.447 8 V N 1.741 121.718 119.914 0.106 0.000 2.733 8 V HA 0.478 4.599 4.120 0.000 0.000 0.306 8 V C -0.442 175.716 176.094 0.107 0.000 1.084 8 V CA -0.048 62.332 62.300 0.132 0.000 0.905 8 V CB 2.486 34.399 31.823 0.149 0.000 1.010 8 V HN 0.848 nan 8.190 nan 0.000 0.424 9 T N 7.099 121.730 114.554 0.129 0.000 2.824 9 T HA 0.614 4.964 4.350 0.000 0.000 0.280 9 T C -0.535 174.169 174.700 0.007 0.000 0.995 9 T CA -0.434 61.666 62.100 0.001 0.000 1.009 9 T CB 1.327 70.183 68.868 -0.021 0.000 0.955 9 T HN 0.778 nan 8.240 nan 0.000 0.452 10 R N 1.424 121.786 120.500 -0.230 0.000 2.621 10 R HA 0.384 4.724 4.340 0.000 0.000 0.292 10 R C -1.190 174.808 176.300 -0.503 0.000 0.969 10 R CA -0.692 55.182 56.100 -0.376 0.000 0.887 10 R CB 0.901 30.974 30.300 -0.377 0.000 1.180 10 R HN 0.689 nan 8.270 nan 0.000 0.450 11 H N 1.890 120.872 119.070 -0.146 0.000 2.505 11 H HA 0.118 4.674 4.556 0.000 0.000 0.338 11 H C 0.704 175.974 175.328 -0.097 0.000 1.057 11 H CA -0.201 55.816 56.048 -0.051 0.000 1.202 11 H CB 2.360 32.140 29.762 0.031 0.000 1.466 11 H HN 0.792 nan 8.280 nan 0.000 0.499 12 S N 2.272 117.992 115.700 0.034 0.000 2.406 12 S HA -0.142 4.328 4.470 0.000 0.000 0.228 12 S C 0.781 175.396 174.600 0.025 0.000 1.020 12 S CA 0.649 58.843 58.200 -0.009 0.000 0.965 12 S CB 0.070 63.260 63.200 -0.016 0.000 0.798 12 S HN 0.778 nan 8.310 nan 0.000 0.488 13 Q N 0.848 120.694 119.800 0.076 0.000 2.489 13 Q HA -0.153 4.187 4.340 0.000 0.000 0.259 13 Q C 0.072 176.099 176.000 0.045 0.000 0.934 13 Q CA 0.997 56.844 55.803 0.072 0.000 1.131 13 Q CB -2.499 26.270 28.738 0.052 0.000 1.472 13 Q HN 0.942 nan 8.270 nan 0.000 0.560 14 T N -6.371 108.202 114.554 0.031 0.000 2.754 14 T HA 0.447 4.797 4.350 0.000 0.000 0.296 14 T C 0.924 175.620 174.700 -0.007 0.000 1.205 14 T CA -0.149 61.951 62.100 0.001 0.000 1.009 14 T CB 1.399 70.255 68.868 -0.019 0.000 1.368 14 T HN 0.100 nan 8.240 nan 0.000 0.509 15 T N -1.641 112.893 114.554 -0.034 0.000 3.118 15 T HA 0.156 4.506 4.350 0.000 0.000 0.260 15 T C 0.016 174.677 174.700 -0.064 0.000 1.139 15 T CA 0.222 62.295 62.100 -0.045 0.000 1.085 15 T CB -0.480 68.351 68.868 -0.061 0.000 0.934 15 T HN 0.605 nan 8.240 nan 0.000 0.518 16 D N 2.417 122.780 120.400 -0.062 0.000 2.225 16 D HA 0.271 4.911 4.640 0.000 0.000 0.249 16 D C -0.445 175.797 176.300 -0.097 0.000 1.052 16 D CA -0.444 53.507 54.000 -0.082 0.000 0.909 16 D CB 1.005 41.765 40.800 -0.067 0.000 1.186 16 D HN 0.223 nan 8.370 nan 0.000 0.431 17 D N 2.156 122.463 120.400 -0.156 0.000 2.389 17 D HA 0.144 4.785 4.640 0.000 0.000 0.247 17 D C -1.798 174.447 176.300 -0.091 0.000 1.128 17 D CA -0.732 53.158 54.000 -0.184 0.000 0.884 17 D CB 0.705 41.193 40.800 -0.520 0.000 1.194 17 D HN 0.137 nan 8.370 nan 0.000 0.441 18 P HA 0.130 nan 4.420 nan 0.000 0.276 18 P C -0.626 176.688 177.300 0.024 0.000 1.244 18 P CA -0.503 62.578 63.100 -0.032 0.000 0.801 18 P CB 1.282 32.932 31.700 -0.082 0.000 1.006 19 Q N 0.187 119.991 119.800 0.007 0.000 2.235 19 Q HA 0.289 4.629 4.340 0.000 0.000 0.250 19 Q C -0.362 175.659 176.000 0.035 0.000 0.909 19 Q CA -0.521 55.307 55.803 0.042 0.000 0.910 19 Q CB 1.123 29.880 28.738 0.031 0.000 1.223 19 Q HN 0.502 nan 8.270 nan 0.000 0.432 20 c N 4.559 123.188 118.600 0.047 0.000 2.662 20 c HA 0.207 4.777 4.570 0.000 0.000 0.420 20 c C -1.548 172.594 174.090 0.086 0.000 1.314 20 c CA -1.010 55.350 56.329 0.053 0.000 1.963 20 c CB -0.677 41.851 42.510 0.031 0.000 2.686 20 c HN 0.630 nan 8.230 nan 0.000 0.609 21 P HA 0.179 nan 4.420 nan 0.000 0.272 21 P C -2.507 174.856 177.300 0.105 0.000 1.230 21 P CA -0.954 62.243 63.100 0.161 0.000 0.788 21 P CB -0.265 31.594 31.700 0.265 0.000 0.949 22 P HA -0.028 nan 4.420 nan 0.000 0.266 22 P C 0.879 178.211 177.300 0.053 0.000 1.195 22 P CA 1.061 64.197 63.100 0.061 0.000 0.768 22 P CB -0.020 31.712 31.700 0.053 0.000 0.838 23 G N 1.402 110.227 108.800 0.042 0.000 2.194 23 G HA2 -0.178 3.782 3.960 0.000 0.000 0.236 23 G HA3 -0.178 3.782 3.960 0.000 0.000 0.236 23 G C 0.201 175.126 174.900 0.042 0.000 0.987 23 G CA 0.353 45.474 45.100 0.035 0.000 0.635 23 G HN 0.952 nan 8.290 nan 0.000 0.520 24 T N -1.717 112.867 114.554 0.050 0.000 2.924 24 T HA 0.728 5.078 4.350 0.000 0.000 0.291 24 T C -0.518 174.204 174.700 0.038 0.000 1.045 24 T CA 0.029 62.160 62.100 0.052 0.000 1.015 24 T CB 2.477 71.386 68.868 0.069 0.000 1.103 24 T HN 0.975 nan 8.240 nan 0.000 0.496 25 K N 2.096 122.512 120.400 0.027 0.000 2.316 25 K HA 0.603 4.923 4.320 0.000 0.000 0.251 25 K C -0.441 176.151 176.600 -0.013 0.000 0.934 25 K CA -1.160 55.134 56.287 0.012 0.000 0.802 25 K CB 1.888 34.396 32.500 0.013 0.000 1.171 25 K HN 0.657 nan 8.250 nan 0.000 0.426 26 I N 5.255 125.806 120.570 -0.031 0.000 2.692 26 I HA -0.057 4.113 4.170 0.000 0.000 0.284 26 I C 0.149 176.217 176.117 -0.083 0.000 1.159 26 I CA 0.012 61.254 61.300 -0.097 0.000 1.423 26 I CB 0.509 38.440 38.000 -0.115 0.000 1.380 26 I HN 0.907 nan 8.210 nan 0.000 0.580 27 L N 7.651 128.798 121.223 -0.127 0.000 2.519 27 L HA 0.145 4.485 4.340 0.000 0.000 0.194 27 L C -0.529 176.374 176.870 0.055 0.000 1.072 27 L CA 0.007 54.838 54.840 -0.015 0.000 0.845 27 L CB 0.067 42.144 42.059 0.031 0.000 1.138 27 L HN 0.739 nan 8.230 nan 0.000 0.487 28 Y N -2.557 117.644 120.300 -0.165 0.000 2.677 28 Y HA 0.544 5.094 4.550 0.000 0.000 0.334 28 Y C -1.180 174.547 175.900 -0.288 0.000 1.196 28 Y CA -1.598 56.404 58.100 -0.163 0.000 1.059 28 Y CB 0.664 39.104 38.460 -0.032 0.000 1.315 28 Y HN -0.063 nan 8.280 nan 0.000 0.455 29 H N 0.036 119.229 119.070 0.205 0.000 2.710 29 H HA 0.900 5.456 4.556 0.000 0.000 0.361 29 H C 0.124 175.586 175.328 0.224 0.000 1.175 29 H CA -0.224 55.868 56.048 0.073 0.000 1.206 29 H CB 2.146 31.908 29.762 0.000 0.000 1.750 29 H HN 1.099 nan 8.280 nan 0.000 0.553 30 G N -0.391 108.544 108.800 0.225 0.000 2.578 30 G HA2 0.265 4.226 3.960 0.000 0.000 0.302 30 G HA3 0.265 4.226 3.960 0.000 0.000 0.302 30 G C -1.988 172.911 174.900 -0.001 0.000 1.243 30 G CA -0.718 44.493 45.100 0.185 0.000 0.843 30 G HN 0.402 nan 8.290 nan 0.000 0.486 31 Y N 0.486 121.014 120.300 0.380 0.000 2.387 31 Y HA 0.559 5.109 4.550 0.000 0.000 0.336 31 Y C 0.632 176.896 175.900 0.606 0.000 1.067 31 Y CA -0.587 57.771 58.100 0.430 0.000 1.114 31 Y CB 2.337 41.027 38.460 0.383 0.000 1.208 31 Y HN 0.280 nan 8.280 nan 0.000 0.458 32 S N 3.861 119.992 115.700 0.718 0.000 2.423 32 S HA 0.174 4.644 4.470 0.000 0.000 0.302 32 S C -0.532 174.381 174.600 0.522 0.000 1.143 32 S CA -0.430 58.125 58.200 0.592 0.000 1.080 32 S CB -0.387 63.069 63.200 0.427 0.000 1.081 32 S HN 0.437 nan 8.310 nan 0.000 0.522 33 L N 4.952 126.317 121.223 0.237 0.000 2.290 33 L HA 0.383 4.723 4.340 0.000 0.000 0.284 33 L C 0.573 177.347 176.870 -0.160 0.000 1.078 33 L CA -0.054 54.595 54.840 -0.319 0.000 0.815 33 L CB 0.827 42.601 42.059 -0.475 0.000 1.162 33 L HN 0.553 nan 8.230 nan 0.000 0.435 34 L N 6.131 127.246 121.223 -0.180 0.000 2.185 34 L HA 0.315 4.655 4.340 0.000 0.000 0.198 34 L C -0.413 176.478 176.870 0.035 0.000 1.079 34 L CA 1.019 55.816 54.840 -0.072 0.000 0.780 34 L CB -0.137 41.862 42.059 -0.101 0.000 0.955 34 L HN 0.782 nan 8.230 nan 0.000 0.462 35 Y N -2.645 117.520 120.300 -0.225 0.000 2.779 35 Y HA 0.551 5.101 4.550 0.000 0.000 0.340 35 Y C -1.170 174.728 175.900 -0.004 0.000 1.252 35 Y CA -1.570 56.438 58.100 -0.153 0.000 1.072 35 Y CB 0.172 38.556 38.460 -0.127 0.000 1.343 35 Y HN -0.069 nan 8.280 nan 0.000 0.450 36 V N -0.535 119.401 119.914 0.037 0.000 3.074 36 V HA 0.786 4.906 4.120 0.000 0.000 0.314 36 V C -1.254 174.924 176.094 0.140 0.000 1.117 36 V CA -0.923 61.401 62.300 0.040 0.000 1.014 36 V CB 1.900 33.684 31.823 -0.066 0.000 1.057 36 V HN 1.060 nan 8.190 nan 0.000 0.438 37 Q N 0.681 120.629 119.800 0.247 0.000 2.294 37 Q HA 0.679 5.019 4.340 0.000 0.000 0.264 37 Q C -0.602 175.615 176.000 0.360 0.000 0.992 37 Q CA -0.225 55.748 55.803 0.283 0.000 0.747 37 Q CB 1.636 30.555 28.738 0.302 0.000 1.262 37 Q HN 1.350 nan 8.270 nan 0.000 0.452 38 G N 2.679 111.588 108.800 0.181 0.000 2.530 38 G HA2 0.271 4.231 3.960 0.000 0.000 0.316 38 G HA3 0.271 4.231 3.960 0.000 0.000 0.316 38 G C -0.216 174.729 174.900 0.076 0.000 1.298 38 G CA -0.526 44.695 45.100 0.202 0.000 0.948 38 G HN 0.953 nan 8.290 nan 0.000 0.486 39 N N 1.811 120.531 118.700 0.034 0.000 2.721 39 N HA -0.235 4.505 4.740 0.000 0.000 0.249 39 N C 0.469 175.986 175.510 0.010 0.000 1.072 39 N CA 0.980 53.997 53.050 -0.055 0.000 0.710 39 N CB -0.400 37.993 38.487 -0.158 0.000 0.993 39 N HN 0.926 nan 8.380 nan 0.000 0.547 40 E N -2.868 117.384 120.200 0.087 0.000 3.628 40 E HA -0.270 4.080 4.350 0.000 0.000 0.309 40 E C 0.022 176.656 176.600 0.057 0.000 0.839 40 E CA 0.891 57.344 56.400 0.089 0.000 1.123 40 E CB -0.982 28.752 29.700 0.056 0.000 1.568 40 E HN 0.597 nan 8.360 nan 0.000 0.440 41 R N 0.719 121.251 120.500 0.054 0.000 2.437 41 R HA 0.628 4.968 4.340 0.000 0.000 0.310 41 R C -0.577 175.768 176.300 0.075 0.000 0.955 41 R CA 0.151 56.272 56.100 0.035 0.000 0.851 41 R CB 1.274 31.572 30.300 -0.002 0.000 1.161 41 R HN 0.089 nan 8.270 nan 0.000 0.446 42 A N 2.836 125.707 122.820 0.086 0.000 2.316 42 A HA 0.304 4.624 4.320 0.000 0.000 0.284 42 A C -1.076 176.603 177.584 0.158 0.000 1.115 42 A CA -0.222 51.919 52.037 0.174 0.000 0.812 42 A CB 0.592 19.677 19.000 0.142 0.000 1.064 42 A HN 0.845 nan 8.150 nan 0.000 0.489 43 H N 0.357 119.478 119.070 0.085 0.000 3.181 43 H HA 0.542 5.098 4.556 0.000 0.000 0.331 43 H C -0.043 175.317 175.328 0.054 0.000 0.988 43 H CA 0.225 56.275 56.048 0.003 0.000 1.449 43 H CB 0.812 30.541 29.762 -0.056 0.000 1.749 43 H HN 0.881 nan 8.280 nan 0.000 0.501 44 G N 2.523 111.101 108.800 -0.370 0.000 2.491 44 G HA2 0.457 4.417 3.960 0.000 0.000 0.327 44 G HA3 0.457 4.417 3.960 0.000 0.000 0.327 44 G C -1.096 173.547 174.900 -0.428 0.000 1.189 44 G CA -0.735 44.187 45.100 -0.297 0.000 0.956 44 G HN 0.533 nan 8.290 nan 0.000 0.491 45 Q N 0.529 120.202 119.800 -0.211 0.000 2.327 45 Q HA 0.192 4.532 4.340 0.000 0.000 0.270 45 Q C -1.026 174.956 176.000 -0.031 0.000 1.022 45 Q CA -0.600 55.132 55.803 -0.119 0.000 0.773 45 Q CB 2.166 30.869 28.738 -0.059 0.000 1.251 45 Q HN 0.794 nan 8.270 nan 0.000 0.457 46 D N 2.193 122.588 120.400 -0.009 0.000 2.586 46 D HA -0.088 4.552 4.640 0.000 0.000 0.234 46 D C 1.000 177.367 176.300 0.112 0.000 1.132 46 D CA 0.250 54.270 54.000 0.034 0.000 0.860 46 D CB 0.738 41.563 40.800 0.042 0.000 1.159 46 D HN 0.497 nan 8.370 nan 0.000 0.490 47 L N 3.309 124.616 121.223 0.140 0.000 2.447 47 L HA -0.042 4.298 4.340 0.000 0.000 0.225 47 L C 2.204 179.307 176.870 0.388 0.000 1.148 47 L CA 0.972 55.971 54.840 0.264 0.000 0.808 47 L CB -0.259 41.911 42.059 0.185 0.000 0.928 47 L HN 0.635 nan 8.230 nan 0.000 0.448 48 G N -0.941 108.017 108.800 0.263 0.000 3.042 48 G HA2 -0.010 3.950 3.960 0.000 0.000 0.212 48 G HA3 -0.010 3.950 3.960 0.000 0.000 0.212 48 G C 0.695 175.710 174.900 0.192 0.000 1.166 48 G CA 0.537 45.786 45.100 0.248 0.000 0.767 48 G HN 0.376 nan 8.290 nan 0.000 0.546 49 T N -3.781 110.879 114.554 0.176 0.000 2.950 49 T HA 0.631 4.981 4.350 0.000 0.000 0.288 49 T C 1.468 176.257 174.700 0.147 0.000 1.035 49 T CA 0.163 62.348 62.100 0.143 0.000 1.028 49 T CB 1.960 70.900 68.868 0.119 0.000 1.109 49 T HN 0.099 nan 8.240 nan 0.000 0.514 50 A N 0.872 123.772 122.820 0.133 0.000 2.070 50 A HA 0.191 4.511 4.320 0.000 0.000 0.220 50 A C 2.305 180.013 177.584 0.208 0.000 1.159 50 A CA 1.547 53.679 52.037 0.158 0.000 0.656 50 A CB -1.499 17.611 19.000 0.184 0.000 0.800 50 A HN 1.149 nan 8.150 nan 0.000 0.453 51 G N -0.061 108.838 108.800 0.165 0.000 2.470 51 G HA2 -0.107 3.853 3.960 0.000 0.000 0.220 51 G HA3 -0.107 3.853 3.960 0.000 0.000 0.220 51 G C 1.582 176.572 174.900 0.149 0.000 1.121 51 G CA 1.322 46.510 45.100 0.146 0.000 0.766 51 G HN 0.878 nan 8.290 nan 0.000 0.553 52 S N -1.946 113.864 115.700 0.184 0.000 2.631 52 S HA 0.192 4.662 4.470 0.000 0.000 0.217 52 S C 0.519 175.322 174.600 0.339 0.000 0.958 52 S CA -0.286 58.044 58.200 0.216 0.000 0.920 52 S CB -0.233 63.124 63.200 0.261 0.000 0.776 52 S HN 0.167 nan 8.310 nan 0.000 0.517 53 c N 2.440 121.234 118.600 0.323 0.000 2.437 53 c HA 0.690 5.260 4.570 0.000 0.000 0.307 53 c C -0.844 173.529 174.090 0.473 0.000 1.093 53 c CA -0.983 55.577 56.329 0.384 0.000 1.463 53 c CB -1.077 41.565 42.510 0.220 0.000 1.926 53 c HN 0.510 nan 8.230 nan 0.000 0.420 54 L N 5.901 127.421 121.223 0.494 0.000 2.307 54 L HA 0.531 4.871 4.340 0.000 0.000 0.282 54 L C 1.550 178.707 176.870 0.479 0.000 1.051 54 L CA 0.326 55.436 54.840 0.450 0.000 0.804 54 L CB 0.917 43.266 42.059 0.483 0.000 1.197 54 L HN 0.624 nan 8.230 nan 0.000 0.431 55 R N 1.345 122.020 120.500 0.292 0.000 2.096 55 R HA -0.036 4.304 4.340 0.000 0.000 0.235 55 R C -0.145 176.374 176.300 0.365 0.000 1.127 55 R CA 1.177 57.425 56.100 0.247 0.000 0.968 55 R CB -0.040 30.287 30.300 0.046 0.000 0.861 55 R HN 0.471 nan 8.270 nan 0.000 0.440 56 K N 0.498 121.094 120.400 0.327 0.000 2.270 56 K HA 0.209 4.529 4.320 0.000 0.000 0.255 56 K C -1.219 175.498 176.600 0.194 0.000 0.936 56 K CA -0.753 55.692 56.287 0.264 0.000 0.809 56 K CB 1.970 34.551 32.500 0.134 0.000 1.131 56 K HN -0.159 nan 8.250 nan 0.000 0.427 57 F N 1.315 121.085 119.950 -0.301 0.000 2.379 57 F HA 0.490 5.017 4.527 0.000 0.000 0.332 57 F C -0.163 175.421 175.800 -0.361 0.000 1.096 57 F CA 0.097 57.692 58.000 -0.675 0.000 1.105 57 F CB 1.513 39.609 39.000 -1.506 0.000 1.189 57 F HN 0.461 nan 8.300 nan 0.000 0.515 58 S N 2.054 116.815 115.700 -1.566 0.000 2.556 58 S HA 0.215 4.686 4.470 0.000 0.000 0.280 58 S C 0.303 174.317 174.600 -0.977 0.000 1.141 58 S CA -0.084 57.535 58.200 -0.967 0.000 0.883 58 S CB 0.900 63.933 63.200 -0.278 0.000 1.103 58 S HN 0.966 nan 8.310 nan 0.000 0.453 59 T N 0.981 115.177 114.554 -0.596 0.000 3.035 59 T HA 0.118 4.468 4.350 0.000 0.000 0.268 59 T C 0.636 175.240 174.700 -0.160 0.000 1.109 59 T CA 0.892 62.831 62.100 -0.268 0.000 1.119 59 T CB -0.237 68.546 68.868 -0.141 0.000 0.900 59 T HN 0.448 nan 8.240 nan 0.000 0.503 60 M N 2.532 122.023 119.600 -0.181 0.000 2.073 60 M HA 0.383 4.863 4.480 0.000 0.000 0.218 60 M C -2.676 173.575 176.300 -0.083 0.000 0.949 60 M CA -3.042 52.112 55.300 -0.245 0.000 0.722 60 M CB 1.885 34.270 32.600 -0.358 0.000 1.762 60 M HN -0.217 nan 8.290 nan 0.000 0.348 61 P HA 0.141 nan 4.420 nan 0.000 0.253 61 P C -0.674 176.778 177.300 0.253 0.000 1.281 61 P CA 0.457 63.650 63.100 0.154 0.000 0.792 61 P CB -0.529 31.324 31.700 0.256 0.000 1.193 62 F N -0.392 119.666 119.950 0.180 0.000 2.715 62 F HA 0.721 5.248 4.527 0.000 0.000 0.318 62 F C -1.475 174.481 175.800 0.260 0.000 1.141 62 F CA -1.899 56.200 58.000 0.166 0.000 0.950 62 F CB 0.484 39.571 39.000 0.145 0.000 1.374 62 F HN -0.266 nan 8.300 nan 0.000 0.477 63 L N 0.268 121.744 121.223 0.423 0.000 2.403 63 L HA 0.926 5.266 4.340 0.000 0.000 0.253 63 L C -1.276 175.822 176.870 0.380 0.000 1.045 63 L CA -1.475 53.545 54.840 0.300 0.000 0.845 63 L CB 1.621 43.772 42.059 0.153 0.000 1.447 63 L HN 0.860 nan 8.230 nan 0.000 0.411 64 F N -1.625 118.454 119.950 0.216 0.000 2.588 64 F HA 0.928 5.455 4.527 0.000 0.000 0.314 64 F C -0.812 175.049 175.800 0.102 0.000 1.069 64 F CA -1.319 56.776 58.000 0.159 0.000 0.931 64 F CB 1.363 40.458 39.000 0.159 0.000 1.260 64 F HN 0.669 nan 8.300 nan 0.000 0.465 65 c N 2.717 121.497 118.600 0.299 0.000 2.561 65 c HA 0.691 5.261 4.570 0.000 0.000 0.319 65 c C -0.295 173.927 174.090 0.220 0.000 1.198 65 c CA -0.679 55.756 56.329 0.176 0.000 1.665 65 c CB 1.189 43.756 42.510 0.095 0.000 2.258 65 c HN 0.981 nan 8.230 nan 0.000 0.493 66 N N 0.365 119.166 118.700 0.169 0.000 2.563 66 N HA 0.481 5.221 4.740 0.000 0.000 0.288 66 N C 0.414 175.972 175.510 0.080 0.000 1.246 66 N CA -1.057 52.076 53.050 0.137 0.000 0.946 66 N CB 0.149 38.724 38.487 0.146 0.000 1.213 66 N HN 0.603 nan 8.380 nan 0.000 0.578 67 I N -3.464 117.143 120.570 0.061 0.000 2.916 67 I HA 0.073 4.243 4.170 0.000 0.000 0.267 67 I C 0.414 176.552 176.117 0.035 0.000 1.263 67 I CA 1.010 62.335 61.300 0.041 0.000 1.471 67 I CB -0.746 37.273 38.000 0.031 0.000 1.089 67 I HN 0.323 nan 8.210 nan 0.000 0.468 68 N N 1.840 120.563 118.700 0.039 0.000 2.314 68 N HA 0.005 4.745 4.740 0.000 0.000 0.200 68 N C -0.127 175.399 175.510 0.027 0.000 1.135 68 N CA 0.183 53.251 53.050 0.030 0.000 0.835 68 N CB -0.466 38.039 38.487 0.030 0.000 0.989 68 N HN 0.401 nan 8.380 nan 0.000 0.478 69 N N -0.171 118.547 118.700 0.031 0.000 2.780 69 N HA -0.145 4.595 4.740 0.000 0.000 0.248 69 N C -1.178 174.343 175.510 0.019 0.000 1.102 69 N CA 0.404 53.469 53.050 0.025 0.000 0.697 69 N CB -1.292 37.205 38.487 0.017 0.000 1.028 69 N HN -0.016 nan 8.380 nan 0.000 0.554 70 V N 0.635 120.565 119.914 0.026 0.000 2.540 70 V HA 0.466 4.586 4.120 0.000 0.000 0.302 70 V C 0.491 176.585 176.094 -0.000 0.000 1.035 70 V CA -0.607 61.700 62.300 0.010 0.000 0.873 70 V CB 2.357 34.189 31.823 0.015 0.000 0.992 70 V HN 0.274 nan 8.190 nan 0.000 0.428 71 c N 3.957 122.532 118.600 -0.042 0.000 2.493 71 c HA 0.590 5.160 4.570 0.000 0.000 0.326 71 c C -0.042 173.925 174.090 -0.204 0.000 1.200 71 c CA -0.996 55.269 56.329 -0.107 0.000 1.739 71 c CB 1.233 43.704 42.510 -0.065 0.000 2.300 71 c HN 0.838 nan 8.230 nan 0.000 0.500 72 N N 1.218 119.630 118.700 -0.479 0.000 2.354 72 N HA 0.485 5.225 4.740 0.000 0.000 0.287 72 N C -1.538 173.709 175.510 -0.440 0.000 1.016 72 N CA -0.276 52.474 53.050 -0.499 0.000 0.871 72 N CB 2.006 40.087 38.487 -0.676 0.000 1.299 72 N HN 0.678 nan 8.380 nan 0.000 0.482 73 F N 2.116 121.874 119.950 -0.321 0.000 2.444 73 F HA 0.498 5.025 4.527 0.000 0.000 0.342 73 F C 0.668 176.354 175.800 -0.190 0.000 1.121 73 F CA -0.825 57.031 58.000 -0.239 0.000 0.997 73 F CB 1.001 39.900 39.000 -0.167 0.000 1.130 73 F HN 0.683 nan 8.300 nan 0.000 0.454 74 A N 3.770 126.034 122.820 -0.927 0.000 2.596 74 A HA -0.226 4.094 4.320 0.000 0.000 0.300 74 A C 0.801 178.103 177.584 -0.469 0.000 1.495 74 A CA 1.326 52.847 52.037 -0.861 0.000 0.769 74 A CB -2.185 15.982 19.000 -1.387 0.000 1.047 74 A HN 0.826 nan 8.150 nan 0.000 0.436 75 S N -2.037 113.497 115.700 -0.276 0.000 2.578 75 S HA 0.230 4.700 4.470 0.000 0.000 0.228 75 S C 1.123 175.683 174.600 -0.067 0.000 1.022 75 S CA 0.463 58.568 58.200 -0.158 0.000 0.967 75 S CB 0.440 63.565 63.200 -0.125 0.000 0.914 75 S HN 0.776 nan 8.310 nan 0.000 0.515 76 R N 1.382 121.872 120.500 -0.017 0.000 2.647 76 R HA 0.408 4.748 4.340 0.000 0.000 0.124 76 R C -0.799 175.469 176.300 -0.053 0.000 1.294 76 R CA -0.454 55.664 56.100 0.030 0.000 1.060 76 R CB 0.384 30.791 30.300 0.180 0.000 1.282 76 R HN 0.036 nan 8.270 nan 0.000 0.430 77 N N 1.292 119.964 118.700 -0.046 0.000 2.703 77 N HA 0.194 4.934 4.740 0.000 0.000 0.283 77 N C -1.691 173.710 175.510 -0.181 0.000 1.851 77 N CA -0.086 52.869 53.050 -0.158 0.000 0.826 77 N CB 1.061 39.465 38.487 -0.137 0.000 1.239 77 N HN 0.323 nan 8.380 nan 0.000 0.495 78 D N 0.208 120.536 120.400 -0.120 0.000 2.385 78 D HA 0.429 5.069 4.640 0.000 0.000 0.254 78 D C -0.198 176.054 176.300 -0.081 0.000 1.053 78 D CA 0.118 54.162 54.000 0.074 0.000 0.992 78 D CB 1.122 42.083 40.800 0.267 0.000 1.145 78 D HN 0.084 nan 8.370 nan 0.000 0.523 79 Y N -0.839 119.545 120.300 0.140 0.000 2.634 79 Y HA 0.515 5.065 4.550 0.000 0.000 0.340 79 Y C 0.196 176.066 175.900 -0.051 0.000 1.058 79 Y CA -1.081 56.986 58.100 -0.054 0.000 1.081 79 Y CB 1.636 39.968 38.460 -0.213 0.000 1.295 79 Y HN 0.237 nan 8.280 nan 0.000 0.487 80 S N -0.191 115.430 115.700 -0.132 0.000 2.540 80 S HA 0.774 5.244 4.470 0.000 0.000 0.275 80 S C -2.013 172.330 174.600 -0.427 0.000 1.123 80 S CA -0.838 57.285 58.200 -0.128 0.000 0.907 80 S CB 1.056 64.332 63.200 0.127 0.000 1.081 80 S HN 0.503 nan 8.310 nan 0.000 0.476 81 Y N 0.526 120.593 120.300 -0.388 0.000 2.391 81 Y HA 0.697 5.247 4.550 0.000 0.000 0.341 81 Y C -0.999 174.705 175.900 -0.327 0.000 0.965 81 Y CA -0.626 57.337 58.100 -0.229 0.000 1.067 81 Y CB 1.504 39.672 38.460 -0.486 0.000 1.199 81 Y HN 0.780 nan 8.280 nan 0.000 0.450 82 W N 3.062 124.520 121.300 0.264 0.000 2.844 82 W HA 0.602 5.262 4.660 -0.000 0.000 0.340 82 W C -1.218 175.452 176.519 0.251 0.000 1.093 82 W CA -0.948 56.548 57.345 0.251 0.000 1.212 82 W CB 0.916 30.555 29.460 0.298 0.000 1.422 82 W HN 0.194 nan 8.180 nan 0.000 0.515 83 L N 2.747 124.211 121.223 0.402 0.000 2.456 83 L HA 0.297 4.637 4.340 0.000 0.000 0.272 83 L C 0.730 177.785 176.870 0.309 0.000 1.189 83 L CA 0.509 55.518 54.840 0.282 0.000 0.846 83 L CB 0.197 42.334 42.059 0.130 0.000 1.111 83 L HN 0.527 nan 8.230 nan 0.000 0.475 84 S N 0.991 116.848 115.700 0.262 0.000 2.739 84 S HA 0.863 5.333 4.470 0.000 0.000 0.306 84 S C -0.041 174.667 174.600 0.179 0.000 1.115 84 S CA -0.147 58.203 58.200 0.249 0.000 0.985 84 S CB 1.588 64.982 63.200 0.322 0.000 1.133 84 S HN 0.759 nan 8.310 nan 0.000 0.541 85 T N -2.499 112.147 114.554 0.153 0.000 2.893 85 T HA 0.589 4.939 4.350 0.000 0.000 0.279 85 T C -2.374 172.350 174.700 0.040 0.000 0.991 85 T CA -1.829 60.307 62.100 0.061 0.000 0.950 85 T CB 0.326 69.188 68.868 -0.011 0.000 1.223 85 T HN 0.372 nan 8.240 nan 0.000 0.585 86 P HA 0.190 nan 4.420 nan 0.000 0.245 86 P C -0.015 177.238 177.300 -0.079 0.000 1.212 86 P CA 0.063 63.138 63.100 -0.042 0.000 0.774 86 P CB -0.097 31.574 31.700 -0.047 0.000 0.999 87 E N 1.868 121.983 120.200 -0.142 0.000 2.694 87 E HA -0.034 4.317 4.350 0.000 0.000 0.250 87 E C -1.973 174.540 176.600 -0.145 0.000 0.963 87 E CA -1.437 54.785 56.400 -0.297 0.000 0.949 87 E CB -0.583 28.650 29.700 -0.778 0.000 0.911 87 E HN 0.140 nan 8.360 nan 0.000 0.500 88 P HA -0.052 nan 4.420 nan 0.000 0.266 88 P C -0.428 176.959 177.300 0.144 0.000 1.195 88 P CA 0.206 63.299 63.100 -0.011 0.000 0.768 88 P CB 0.452 32.134 31.700 -0.030 0.000 0.838 89 M N 4.926 124.590 119.600 0.105 0.000 2.228 89 M HA 0.232 4.712 4.480 0.000 0.000 0.351 89 M C -2.113 174.261 176.300 0.123 0.000 1.233 89 M CA -1.547 53.853 55.300 0.167 0.000 1.129 89 M CB 0.184 32.781 32.600 -0.005 0.000 1.604 89 M HN 0.198 nan 8.290 nan 0.000 0.457 90 P HA -0.061 nan 4.420 nan 0.000 0.265 90 P C 0.413 177.735 177.300 0.035 0.000 1.187 90 P CA 0.154 63.306 63.100 0.087 0.000 0.766 90 P CB 0.455 32.193 31.700 0.063 0.000 0.820 91 M N 2.946 122.562 119.600 0.026 0.000 2.149 91 M HA -0.218 4.262 4.480 0.000 0.000 0.261 91 M C 1.624 177.927 176.300 0.005 0.000 1.064 91 M CA 2.539 57.845 55.300 0.010 0.000 1.102 91 M CB -0.319 32.286 32.600 0.008 0.000 1.369 91 M HN 0.423 nan 8.290 nan 0.000 0.408 92 S N -0.079 115.625 115.700 0.007 0.000 2.447 92 S HA -0.094 4.376 4.470 0.000 0.000 0.233 92 S C 1.334 175.931 174.600 -0.005 0.000 1.006 92 S CA 1.136 59.337 58.200 0.002 0.000 0.957 92 S CB -0.584 62.618 63.200 0.003 0.000 0.773 92 S HN 0.770 nan 8.310 nan 0.000 0.507 93 M N -0.923 118.670 119.600 -0.011 0.000 2.908 93 M HA -0.198 4.282 4.480 0.000 0.000 0.191 93 M C 0.400 176.673 176.300 -0.046 0.000 0.619 93 M CA 0.556 55.839 55.300 -0.029 0.000 0.709 93 M CB -2.335 30.252 32.600 -0.023 0.000 2.554 93 M HN 0.589 nan 8.290 nan 0.000 0.356 94 A N 0.203 123.003 122.820 -0.032 0.000 2.286 94 A HA 0.707 5.027 4.320 0.000 0.000 0.286 94 A C -2.129 175.419 177.584 -0.059 0.000 1.097 94 A CA -1.090 50.930 52.037 -0.028 0.000 0.821 94 A CB 0.093 19.087 19.000 -0.010 0.000 1.076 94 A HN 0.087 nan 8.150 nan 0.000 0.490 95 P HA 0.201 nan 4.420 nan 0.000 0.267 95 P C -0.851 176.398 177.300 -0.084 0.000 1.200 95 P CA 0.360 63.427 63.100 -0.054 0.000 0.772 95 P CB 0.233 31.962 31.700 0.048 0.000 0.855 96 I N 1.822 122.296 120.570 -0.160 0.000 2.440 96 I HA 0.407 4.577 4.170 0.000 0.000 0.294 96 I C 0.920 176.977 176.117 -0.101 0.000 0.995 96 I CA 0.225 61.425 61.300 -0.167 0.000 1.306 96 I CB 1.239 39.017 38.000 -0.371 0.000 1.407 96 I HN 0.350 nan 8.210 nan 0.000 0.501 97 T N 1.361 115.883 114.554 -0.053 0.000 2.901 97 T HA 0.797 5.147 4.350 0.000 0.000 0.293 97 T C 0.434 175.124 174.700 -0.016 0.000 1.084 97 T CA -0.254 61.829 62.100 -0.029 0.000 1.008 97 T CB 1.438 70.295 68.868 -0.017 0.000 1.170 97 T HN 1.144 nan 8.240 nan 0.000 0.509 98 G N 1.759 110.555 108.800 -0.007 0.000 2.634 98 G HA2 -0.381 3.579 3.960 0.000 0.000 0.309 98 G HA3 -0.381 3.579 3.960 0.000 0.000 0.309 98 G C 0.787 175.684 174.900 -0.005 0.000 1.265 98 G CA 1.159 46.259 45.100 0.000 0.000 0.998 98 G HN 1.201 nan 8.290 nan 0.000 0.551 99 E N 0.979 121.175 120.200 -0.006 0.000 2.204 99 E HA -0.063 4.287 4.350 0.000 0.000 0.195 99 E C 2.213 178.806 176.600 -0.011 0.000 0.990 99 E CA 1.756 58.148 56.400 -0.015 0.000 0.821 99 E CB -0.364 29.332 29.700 -0.006 0.000 0.750 99 E HN 0.463 nan 8.360 nan 0.000 0.477 100 N N 0.200 118.907 118.700 0.011 0.000 2.585 100 N HA -0.108 4.632 4.740 0.000 0.000 0.188 100 N C 1.450 177.031 175.510 0.118 0.000 1.102 100 N CA 0.849 53.934 53.050 0.059 0.000 0.920 100 N CB -0.032 38.492 38.487 0.062 0.000 0.963 100 N HN 0.389 nan 8.380 nan 0.000 0.447 101 I N 0.616 121.195 120.570 0.015 0.000 2.500 101 I HA -0.160 4.010 4.170 0.000 0.000 0.252 101 I C 2.535 178.619 176.117 -0.054 0.000 1.142 101 I CA 0.342 61.624 61.300 -0.030 0.000 1.451 101 I CB -0.100 37.799 38.000 -0.168 0.000 1.093 101 I HN 0.011 nan 8.210 nan 0.000 0.430 102 R N 2.120 122.534 120.500 -0.144 0.000 2.133 102 R HA -0.201 4.139 4.340 0.000 0.000 0.245 102 R C -0.666 175.579 176.300 -0.091 0.000 1.137 102 R CA 2.243 58.238 56.100 -0.175 0.000 0.947 102 R CB -1.550 28.689 30.300 -0.102 0.000 0.865 102 R HN 0.182 nan 8.270 nan 0.000 0.437 103 P HA -0.105 nan 4.420 nan 0.000 0.221 103 P C 0.323 177.446 177.300 -0.296 0.000 1.145 103 P CA 1.221 64.198 63.100 -0.206 0.000 0.795 103 P CB -0.020 31.494 31.700 -0.309 0.000 0.775 104 F N -1.550 118.349 119.950 -0.085 0.000 2.664 104 F HA 0.081 4.608 4.527 0.000 0.000 0.296 104 F C 1.180 176.954 175.800 -0.043 0.000 1.125 104 F CA 0.063 58.038 58.000 -0.043 0.000 1.444 104 F CB -0.168 38.801 39.000 -0.052 0.000 1.114 104 F HN -0.208 nan 8.300 nan 0.000 0.576 105 I N 0.334 120.924 120.570 0.035 0.000 2.342 105 I HA 0.098 4.268 4.170 0.000 0.000 0.291 105 I C 0.751 176.949 176.117 0.135 0.000 1.010 105 I CA -0.581 60.741 61.300 0.038 0.000 1.308 105 I CB 0.694 38.550 38.000 -0.238 0.000 1.400 105 I HN -0.137 nan 8.210 nan 0.000 0.488 106 S N 7.245 123.072 115.700 0.212 0.000 2.572 106 S HA 0.299 4.769 4.470 0.000 0.000 0.279 106 S C 0.233 174.963 174.600 0.216 0.000 1.341 106 S CA -0.391 57.925 58.200 0.194 0.000 1.043 106 S CB 0.581 63.911 63.200 0.217 0.000 0.887 106 S HN 0.455 nan 8.310 nan 0.000 0.516 107 R N 1.228 121.798 120.500 0.117 0.000 2.720 107 R HA 0.649 4.989 4.340 0.000 0.000 0.272 107 R C -0.236 176.131 176.300 0.111 0.000 0.991 107 R CA -0.534 55.593 56.100 0.044 0.000 1.010 107 R CB 0.778 31.031 30.300 -0.078 0.000 1.141 107 R HN 0.903 nan 8.270 nan 0.000 0.494 108 c N -1.779 116.873 118.600 0.087 0.000 3.236 108 c HA 0.982 5.552 4.570 0.000 0.000 0.312 108 c C -0.573 173.512 174.090 -0.009 0.000 1.374 108 c CA -1.202 55.127 56.329 0.001 0.000 1.455 108 c CB 1.513 44.015 42.510 -0.013 0.000 1.834 108 c HN 0.828 nan 8.230 nan 0.000 0.460 109 A N 0.382 123.113 122.820 -0.147 0.000 2.455 109 A HA 0.778 5.098 4.320 0.000 0.000 0.300 109 A C -1.295 176.086 177.584 -0.339 0.000 1.040 109 A CA -0.396 51.502 52.037 -0.233 0.000 0.697 109 A CB 1.321 20.252 19.000 -0.115 0.000 1.265 109 A HN 1.348 nan 8.150 nan 0.000 0.407 110 V N 1.536 121.127 119.914 -0.537 0.000 2.370 110 V HA 0.439 4.559 4.120 0.000 0.000 0.283 110 V C -0.288 175.629 176.094 -0.295 0.000 1.023 110 V CA -0.387 61.644 62.300 -0.448 0.000 0.857 110 V CB 0.727 32.096 31.823 -0.757 0.000 0.985 110 V HN 1.024 nan 8.190 nan 0.000 0.443 111 c N 3.541 122.064 118.600 -0.128 0.000 2.614 111 c HA 0.608 5.178 4.570 0.000 0.000 0.320 111 c C 0.128 174.220 174.090 0.004 0.000 1.200 111 c CA -1.028 55.266 56.329 -0.057 0.000 1.700 111 c CB 1.376 43.883 42.510 -0.006 0.000 2.275 111 c HN 0.922 nan 8.230 nan 0.000 0.492 112 E N 1.177 121.387 120.200 0.016 0.000 2.146 112 E HA 0.599 4.949 4.350 0.000 0.000 0.282 112 E C -0.500 176.145 176.600 0.074 0.000 0.989 112 E CA -0.115 56.311 56.400 0.044 0.000 0.799 112 E CB 0.961 30.673 29.700 0.020 0.000 1.088 112 E HN 0.870 nan 8.360 nan 0.000 0.397 113 A N 5.128 128.026 122.820 0.129 0.000 2.320 113 A HA 0.511 4.831 4.320 0.000 0.000 0.334 113 A C -1.974 175.742 177.584 0.221 0.000 1.147 113 A CA -1.434 50.690 52.037 0.145 0.000 0.820 113 A CB 1.026 20.107 19.000 0.134 0.000 1.218 113 A HN 0.683 nan 8.150 nan 0.000 0.482 114 P HA 0.143 nan 4.420 nan 0.000 0.231 114 P C 0.334 177.785 177.300 0.252 0.000 1.168 114 P CA 1.451 64.665 63.100 0.190 0.000 0.779 114 P CB 0.385 32.134 31.700 0.082 0.000 0.844 115 A N -0.986 121.888 122.820 0.090 0.000 2.552 115 A HA 0.692 5.012 4.320 0.000 0.000 0.288 115 A C -0.380 176.897 177.584 -0.513 0.000 1.193 115 A CA -0.826 51.031 52.037 -0.301 0.000 0.713 115 A CB 0.689 19.485 19.000 -0.339 0.000 1.305 115 A HN -0.128 nan 8.150 nan 0.000 0.424 116 M N 0.558 119.691 119.600 -0.779 0.000 2.228 116 M HA 0.434 4.914 4.480 0.000 0.000 0.326 116 M C -0.740 175.491 176.300 -0.115 0.000 1.122 116 M CA -0.084 54.936 55.300 -0.466 0.000 1.161 116 M CB 1.088 33.445 32.600 -0.406 0.000 1.437 116 M HN 0.401 nan 8.290 nan 0.000 0.465 117 V N 3.013 122.944 119.914 0.029 0.000 2.769 117 V HA 0.657 4.777 4.120 0.000 0.000 0.312 117 V C -0.274 175.882 176.094 0.103 0.000 1.061 117 V CA -0.791 61.572 62.300 0.106 0.000 0.931 117 V CB 1.860 33.687 31.823 0.007 0.000 1.010 117 V HN 0.985 nan 8.190 nan 0.000 0.433 118 M N 2.954 122.585 119.600 0.052 0.000 2.716 118 M HA 1.014 5.494 4.480 0.000 0.000 0.278 118 M C -1.251 174.939 176.300 -0.182 0.000 1.281 118 M CA -0.751 54.495 55.300 -0.091 0.000 0.814 118 M CB 2.450 34.903 32.600 -0.245 0.000 1.719 118 M HN 0.658 nan 8.290 nan 0.000 0.457 119 A N 1.271 123.977 122.820 -0.189 0.000 2.386 119 A HA 0.839 5.159 4.320 0.000 0.000 0.311 119 A C -0.855 176.533 177.584 -0.326 0.000 1.068 119 A CA -0.633 51.246 52.037 -0.263 0.000 0.743 119 A CB 1.670 20.563 19.000 -0.179 0.000 1.258 119 A HN 1.341 nan 8.150 nan 0.000 0.429 120 V N -0.190 119.472 119.914 -0.420 0.000 2.769 120 V HA 0.737 4.857 4.120 0.000 0.000 0.312 120 V C -0.766 175.032 176.094 -0.493 0.000 1.061 120 V CA -0.726 61.366 62.300 -0.347 0.000 0.931 120 V CB 1.748 33.422 31.823 -0.249 0.000 1.010 120 V HN 0.881 nan 8.190 nan 0.000 0.433 121 H N 2.478 121.526 119.070 -0.037 0.000 2.538 121 H HA 0.444 5.000 4.556 0.000 0.000 0.353 121 H C 0.607 175.928 175.328 -0.012 0.000 1.109 121 H CA 0.151 56.197 56.048 -0.003 0.000 1.192 121 H CB 2.443 32.221 29.762 0.027 0.000 1.555 121 H HN 0.898 nan 8.280 nan 0.000 0.518 122 S N 1.662 117.417 115.700 0.091 0.000 2.439 122 S HA -0.082 4.388 4.470 0.000 0.000 0.224 122 S C 0.640 175.271 174.600 0.051 0.000 1.029 122 S CA 0.230 58.455 58.200 0.042 0.000 0.946 122 S CB 0.207 63.412 63.200 0.007 0.000 0.797 122 S HN 0.751 nan 8.310 nan 0.000 0.504 123 Q N 1.042 120.890 119.800 0.080 0.000 2.503 123 Q HA -0.148 4.192 4.340 0.000 0.000 0.267 123 Q C -0.007 176.014 176.000 0.034 0.000 1.030 123 Q CA 0.966 56.806 55.803 0.063 0.000 1.041 123 Q CB -2.615 26.147 28.738 0.040 0.000 1.406 123 Q HN 0.918 nan 8.270 nan 0.000 0.524 124 T N -3.694 110.874 114.554 0.024 0.000 2.754 124 T HA 0.628 4.978 4.350 0.000 0.000 0.296 124 T C 0.729 175.417 174.700 -0.019 0.000 1.205 124 T CA -0.521 61.576 62.100 -0.005 0.000 1.009 124 T CB 1.018 69.878 68.868 -0.013 0.000 1.368 124 T HN 0.255 nan 8.240 nan 0.000 0.509 125 I N -1.474 119.069 120.570 -0.045 0.000 3.444 125 I HA 0.159 4.329 4.170 0.000 0.000 0.287 125 I C 0.625 176.708 176.117 -0.057 0.000 1.302 125 I CA 0.240 61.504 61.300 -0.059 0.000 1.368 125 I CB -1.618 36.333 38.000 -0.081 0.000 1.048 125 I HN 0.828 nan 8.210 nan 0.000 0.487 126 Q N 1.754 121.528 119.800 -0.044 0.000 2.293 126 Q HA 0.295 4.635 4.340 0.000 0.000 0.251 126 Q C -0.391 175.580 176.000 -0.049 0.000 0.930 126 Q CA -0.666 55.111 55.803 -0.042 0.000 0.893 126 Q CB 1.420 30.139 28.738 -0.031 0.000 1.215 126 Q HN 0.242 nan 8.270 nan 0.000 0.425 127 I N 6.918 127.456 120.570 -0.053 0.000 2.505 127 I HA 0.136 4.306 4.170 0.000 0.000 0.287 127 I C -1.876 174.210 176.117 -0.052 0.000 1.104 127 I CA -1.981 59.283 61.300 -0.060 0.000 1.387 127 I CB 0.139 38.108 38.000 -0.052 0.000 1.404 127 I HN 0.581 nan 8.210 nan 0.000 0.528 128 P HA 0.098 nan 4.420 nan 0.000 0.271 128 P C -0.559 176.698 177.300 -0.072 0.000 1.216 128 P CA -0.327 62.735 63.100 -0.063 0.000 0.771 128 P CB 0.765 32.420 31.700 -0.075 0.000 0.864 129 Q N 1.168 120.932 119.800 -0.061 0.000 2.373 129 Q HA 0.188 4.528 4.340 0.000 0.000 0.255 129 Q C 0.029 175.981 176.000 -0.081 0.000 0.980 129 Q CA -0.276 55.494 55.803 -0.056 0.000 0.882 129 Q CB 0.602 29.317 28.738 -0.038 0.000 1.249 129 Q HN 0.523 nan 8.270 nan 0.000 0.438 130 c N 3.241 121.802 118.600 -0.065 0.000 2.689 130 c HA 0.211 4.781 4.570 0.000 0.000 0.409 130 c C -1.670 172.369 174.090 -0.084 0.000 1.293 130 c CA -0.994 55.285 56.329 -0.082 0.000 2.136 130 c CB -0.662 41.851 42.510 0.006 0.000 2.719 130 c HN 0.664 nan 8.230 nan 0.000 0.644 131 P HA 0.112 nan 4.420 nan 0.000 0.270 131 P C -0.320 177.018 177.300 0.063 0.000 1.223 131 P CA 0.159 63.153 63.100 -0.178 0.000 0.785 131 P CB 0.223 31.608 31.700 -0.525 0.000 0.923 132 T N 1.489 116.094 114.554 0.085 0.000 2.867 132 T HA 0.352 4.702 4.350 0.000 0.000 0.297 132 T C 1.276 176.125 174.700 0.247 0.000 0.989 132 T CA 1.280 63.456 62.100 0.126 0.000 1.159 132 T CB -0.344 68.567 68.868 0.071 0.000 0.928 132 T HN 0.812 nan 8.240 nan 0.000 0.538 133 G N 2.284 111.195 108.800 0.185 0.000 2.176 133 G HA2 -0.176 3.784 3.960 0.000 0.000 0.232 133 G HA3 -0.176 3.784 3.960 0.000 0.000 0.232 133 G C -0.345 174.563 174.900 0.013 0.000 0.986 133 G CA -0.688 44.469 45.100 0.096 0.000 0.643 133 G HN 0.627 nan 8.290 nan 0.000 0.522 134 W N 0.924 122.193 121.300 -0.052 0.000 2.736 134 W HA 0.774 5.434 4.660 -0.000 0.000 0.335 134 W C 0.233 176.717 176.519 -0.059 0.000 1.059 134 W CA -0.659 56.647 57.345 -0.064 0.000 1.226 134 W CB 1.828 31.241 29.460 -0.079 0.000 1.416 134 W HN 0.135 nan 8.180 nan 0.000 0.505 135 S N 0.849 116.626 115.700 0.127 0.000 2.593 135 S HA 0.479 4.949 4.470 0.000 0.000 0.297 135 S C -0.297 174.335 174.600 0.053 0.000 1.112 135 S CA -0.756 57.483 58.200 0.064 0.000 1.043 135 S CB 1.713 64.925 63.200 0.019 0.000 1.054 135 S HN 0.359 nan 8.310 nan 0.000 0.516 136 S N 1.167 116.884 115.700 0.028 0.000 2.548 136 S HA 0.369 4.839 4.470 0.000 0.000 0.277 136 S C 0.711 175.317 174.600 0.009 0.000 1.315 136 S CA -0.602 57.598 58.200 0.000 0.000 1.050 136 S CB -0.092 63.114 63.200 0.010 0.000 0.918 136 S HN 0.638 nan 8.310 nan 0.000 0.497 137 L N 2.918 124.115 121.223 -0.044 0.000 2.467 137 L HA 0.435 4.775 4.340 0.000 0.000 0.213 137 L C -0.037 176.988 176.870 0.258 0.000 1.053 137 L CA -0.130 54.735 54.840 0.042 0.000 0.847 137 L CB 0.175 42.162 42.059 -0.120 0.000 1.075 137 L HN 0.874 nan 8.230 nan 0.000 0.479 138 W N 0.283 121.607 121.300 0.041 0.000 2.986 138 W HA 0.519 5.179 4.660 -0.000 0.000 0.345 138 W C -1.974 174.564 176.519 0.031 0.000 1.191 138 W CA -1.791 55.579 57.345 0.041 0.000 1.170 138 W CB -0.151 29.343 29.460 0.058 0.000 1.438 138 W HN -0.085 nan 8.180 nan 0.000 0.567 139 I N 0.812 121.621 120.570 0.398 0.000 2.957 139 I HA 1.122 5.292 4.170 0.000 0.000 0.310 139 I C 0.255 176.565 176.117 0.321 0.000 1.063 139 I CA -0.656 60.782 61.300 0.229 0.000 1.033 139 I CB 1.617 39.666 38.000 0.082 0.000 1.230 139 I HN 1.212 nan 8.210 nan 0.000 0.447 140 G N 0.938 109.840 108.800 0.170 0.000 2.510 140 G HA2 0.477 4.437 3.960 0.000 0.000 0.277 140 G HA3 0.477 4.437 3.960 0.000 0.000 0.277 140 G C -2.198 172.696 174.900 -0.010 0.000 1.223 140 G CA -0.652 44.575 45.100 0.212 0.000 0.887 140 G HN 0.530 nan 8.290 nan 0.000 0.485 141 Y N 0.498 121.032 120.300 0.389 0.000 2.446 141 Y HA 0.590 5.140 4.550 0.000 0.000 0.345 141 Y C 0.533 176.834 175.900 0.668 0.000 0.984 141 Y CA -0.768 57.613 58.100 0.468 0.000 1.058 141 Y CB 2.457 41.180 38.460 0.439 0.000 1.220 141 Y HN 0.308 nan 8.280 nan 0.000 0.455 142 S N 3.792 119.942 115.700 0.751 0.000 2.465 142 S HA 0.074 4.544 4.470 0.000 0.000 0.307 142 S C -0.769 174.244 174.600 0.688 0.000 1.187 142 S CA -0.122 58.467 58.200 0.649 0.000 1.141 142 S CB -0.772 62.677 63.200 0.416 0.000 1.108 142 S HN 0.400 nan 8.310 nan 0.000 0.525 143 F N 4.736 124.831 119.950 0.242 0.000 2.391 143 F HA 0.408 4.935 4.527 0.000 0.000 0.359 143 F C 0.616 176.319 175.800 -0.162 0.000 1.122 143 F CA -0.995 56.845 58.000 -0.265 0.000 1.120 143 F CB 0.581 39.365 39.000 -0.360 0.000 1.142 143 F HN 0.300 nan 8.300 nan 0.000 0.483 144 V N 5.920 125.601 119.914 -0.388 0.000 2.627 144 V HA 0.151 4.271 4.120 0.000 0.000 0.239 144 V C 0.535 176.284 176.094 -0.575 0.000 1.077 144 V CA 1.299 63.373 62.300 -0.378 0.000 1.103 144 V CB -0.334 31.381 31.823 -0.181 0.000 0.802 144 V HN 0.784 nan 8.190 nan 0.000 0.482 145 M N -0.245 118.980 119.600 -0.625 0.000 3.419 145 M HA 0.600 5.080 4.480 0.000 0.000 0.287 145 M C -1.569 174.510 176.300 -0.369 0.000 1.333 145 M CA -0.780 54.114 55.300 -0.677 0.000 0.843 145 M CB 2.341 34.546 32.600 -0.658 0.000 1.686 145 M HN 0.293 nan 8.290 nan 0.000 0.491 146 H N -1.320 117.577 119.070 -0.288 0.000 3.014 146 H HA 0.785 5.341 4.556 0.000 0.000 0.337 146 H C -1.992 173.282 175.328 -0.090 0.000 1.320 146 H CA -0.330 55.736 56.048 0.029 0.000 1.128 146 H CB 1.782 31.425 29.762 -0.198 0.000 1.862 146 H HN 1.010 nan 8.280 nan 0.000 0.536 147 T N -1.598 113.151 114.554 0.325 0.000 2.894 147 T HA 0.595 4.945 4.350 0.000 0.000 0.309 147 T C -0.439 174.458 174.700 0.328 0.000 1.208 147 T CA -0.318 61.892 62.100 0.183 0.000 1.016 147 T CB 2.669 71.675 68.868 0.229 0.000 1.192 147 T HN 0.697 nan 8.240 nan 0.000 0.491 148 S N 0.157 115.981 115.700 0.205 0.000 4.174 148 S HA 0.769 5.239 4.470 0.000 0.000 0.210 148 S C -0.012 174.666 174.600 0.129 0.000 1.163 148 S CA 0.063 58.415 58.200 0.253 0.000 1.560 148 S CB -0.108 63.328 63.200 0.393 0.000 1.473 148 S HN 1.464 nan 8.310 nan 0.000 0.742 149 A N 0.475 123.359 122.820 0.106 0.000 2.567 149 A HA 0.449 4.769 4.320 0.000 0.000 0.240 149 A C 1.350 178.906 177.584 -0.048 0.000 1.053 149 A CA 0.866 52.884 52.037 -0.031 0.000 0.755 149 A CB -1.455 17.370 19.000 -0.292 0.000 0.978 149 A HN 2.038 nan 8.150 nan 0.000 0.507 150 G N 1.163 109.964 108.800 0.001 0.000 2.187 150 G HA2 0.082 4.042 3.960 0.000 0.000 0.261 150 G HA3 0.082 4.042 3.960 0.000 0.000 0.261 150 G C 1.129 176.043 174.900 0.023 0.000 1.000 150 G CA 1.206 46.316 45.100 0.016 0.000 0.718 150 G HN 2.715 nan 8.290 nan 0.000 0.519 151 A N -2.181 120.664 122.820 0.042 0.000 2.861 151 A HA -0.123 4.197 4.320 0.000 0.000 0.261 151 A C 0.652 178.244 177.584 0.014 0.000 1.351 151 A CA 2.702 54.776 52.037 0.062 0.000 0.904 151 A CB -1.571 17.470 19.000 0.067 0.000 1.076 151 A HN 1.799 nan 8.150 nan 0.000 0.729 152 E N -0.622 119.576 120.200 -0.004 0.000 2.349 152 E HA 0.662 5.012 4.350 0.000 0.000 0.262 152 E C 0.762 177.300 176.600 -0.103 0.000 1.088 152 E CA 0.994 57.370 56.400 -0.039 0.000 0.899 152 E CB 1.029 30.731 29.700 0.004 0.000 1.044 152 E HN 1.328 nan 8.360 nan 0.000 0.420 153 G N 0.313 108.948 108.800 -0.274 0.000 2.348 153 G HA2 0.511 4.472 3.960 0.000 0.000 0.296 153 G HA3 0.511 4.472 3.960 0.000 0.000 0.296 153 G C -1.116 173.281 174.900 -0.838 0.000 1.258 153 G CA -0.067 44.603 45.100 -0.717 0.000 0.868 153 G HN 0.949 nan 8.290 nan 0.000 0.488 154 S N -2.341 112.615 115.700 -1.240 0.000 2.757 154 S HA 0.944 5.414 4.470 0.000 0.000 0.285 154 S C -0.110 173.848 174.600 -1.071 0.000 1.196 154 S CA 0.275 57.942 58.200 -0.888 0.000 0.856 154 S CB 1.384 64.220 63.200 -0.607 0.000 1.212 154 S HN 2.395 nan 8.310 nan 0.000 0.516 155 G N -0.566 107.856 108.800 -0.630 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 -2.090 172.607 174.900 -0.338 0.000 1.352 155 G CA -0.695 44.072 45.100 -0.555 0.000 0.789 155 G HN 0.597 nan 8.290 nan 0.000 0.509 156 Q N -0.630 118.980 119.800 -0.316 0.000 2.297 156 Q HA 0.678 5.018 4.340 0.000 0.000 0.268 156 Q C -0.275 175.654 176.000 -0.120 0.000 1.045 156 Q CA -0.911 54.791 55.803 -0.168 0.000 0.861 156 Q CB 2.058 30.722 28.738 -0.123 0.000 1.344 156 Q HN 0.807 nan 8.270 nan 0.000 0.452 157 A N 2.282 125.074 122.820 -0.047 0.000 2.302 157 A HA 0.302 4.622 4.320 0.000 0.000 0.295 157 A C 0.927 178.522 177.584 0.018 0.000 1.235 157 A CA -0.327 51.694 52.037 -0.026 0.000 0.876 157 A CB -0.129 18.870 19.000 -0.001 0.000 1.133 157 A HN 0.822 nan 8.150 nan 0.000 0.533 158 L N 2.129 123.350 121.223 -0.003 0.000 2.353 158 L HA -0.208 4.132 4.340 0.000 0.000 0.220 158 L C 2.536 179.522 176.870 0.193 0.000 1.133 158 L CA 1.352 56.229 54.840 0.061 0.000 0.798 158 L CB -0.254 41.755 42.059 -0.083 0.000 0.922 158 L HN 0.832 nan 8.230 nan 0.000 0.445 159 A N -1.387 121.482 122.820 0.082 0.000 2.178 159 A HA 0.025 4.345 4.320 0.000 0.000 0.211 159 A C 1.352 178.956 177.584 0.033 0.000 1.157 159 A CA 0.374 52.436 52.037 0.040 0.000 0.780 159 A CB -0.030 18.973 19.000 0.004 0.000 0.828 159 A HN 0.303 nan 8.150 nan 0.000 0.476 160 S N -0.691 115.052 115.700 0.071 0.000 2.617 160 S HA 0.451 4.921 4.470 0.000 0.000 0.283 160 S C -1.990 172.677 174.600 0.111 0.000 1.189 160 S CA -1.422 56.825 58.200 0.078 0.000 1.036 160 S CB 1.218 64.471 63.200 0.088 0.000 1.014 160 S HN 0.018 nan 8.310 nan 0.000 0.522 161 P HA 0.049 nan 4.420 nan 0.000 0.221 161 P C 1.357 178.863 177.300 0.343 0.000 1.145 161 P CA 0.952 64.147 63.100 0.159 0.000 0.795 161 P CB -0.200 31.580 31.700 0.133 0.000 0.775 162 G N 0.099 109.074 108.800 0.292 0.000 2.470 162 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 162 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 162 G C 1.462 176.555 174.900 0.322 0.000 1.121 162 G CA 0.983 46.271 45.100 0.315 0.000 0.766 162 G HN 0.420 nan 8.290 nan 0.000 0.553 163 S N -1.898 113.976 115.700 0.290 0.000 2.603 163 S HA 0.124 4.595 4.470 0.000 0.000 0.220 163 S C 0.718 175.610 174.600 0.485 0.000 0.967 163 S CA -0.043 58.349 58.200 0.320 0.000 0.920 163 S CB -0.284 63.078 63.200 0.269 0.000 0.773 163 S HN 0.178 nan 8.310 nan 0.000 0.529 164 c N 2.654 121.535 118.600 0.467 0.000 2.492 164 c HA 0.570 5.140 4.570 0.000 0.000 0.284 164 c C -0.223 174.216 174.090 0.582 0.000 1.082 164 c CA -1.173 55.458 56.329 0.504 0.000 1.555 164 c CB -1.406 41.306 42.510 0.338 0.000 1.798 164 c HN 0.614 nan 8.230 nan 0.000 0.413 165 L N 5.115 126.664 121.223 0.543 0.000 2.331 165 L HA 0.293 4.633 4.340 0.000 0.000 0.278 165 L C 1.379 178.521 176.870 0.453 0.000 1.106 165 L CA 0.122 55.218 54.840 0.427 0.000 0.824 165 L CB 1.103 43.352 42.059 0.317 0.000 1.142 165 L HN 0.664 nan 8.230 nan 0.000 0.443 166 E N 1.429 121.793 120.200 0.273 0.000 2.150 166 E HA -0.087 4.263 4.350 0.000 0.000 0.193 166 E C -0.204 176.583 176.600 0.312 0.000 0.985 166 E CA 0.823 57.369 56.400 0.244 0.000 0.814 166 E CB 0.283 29.984 29.700 0.003 0.000 0.752 166 E HN 0.503 nan 8.360 nan 0.000 0.466 167 E N 0.617 120.952 120.200 0.224 0.000 2.155 167 E HA 0.148 4.498 4.350 0.000 0.000 0.264 167 E C -1.016 175.616 176.600 0.053 0.000 0.886 167 E CA -0.621 55.864 56.400 0.142 0.000 0.752 167 E CB 1.068 30.803 29.700 0.058 0.000 1.133 167 E HN 0.008 nan 8.360 nan 0.000 0.414 168 F N 4.138 123.878 119.950 -0.350 0.000 2.484 168 F HA 0.231 4.758 4.527 0.000 0.000 0.360 168 F C -0.079 175.500 175.800 -0.368 0.000 1.101 168 F CA 0.001 57.608 58.000 -0.655 0.000 1.251 168 F CB 0.512 38.670 39.000 -1.403 0.000 1.132 168 F HN 0.135 nan 8.300 nan 0.000 0.570 169 R N 4.389 124.165 120.500 -1.206 0.000 2.533 169 R HA 0.132 4.472 4.340 0.000 0.000 0.288 169 R C 0.383 176.169 176.300 -0.857 0.000 1.039 169 R CA -0.556 55.107 56.100 -0.728 0.000 0.909 169 R CB 1.502 31.650 30.300 -0.253 0.000 1.195 169 R HN 0.795 nan 8.270 nan 0.000 0.438 170 S N 1.444 116.806 115.700 -0.564 0.000 2.402 170 S HA -0.033 4.437 4.470 0.000 0.000 0.229 170 S C 0.702 175.277 174.600 -0.043 0.000 1.021 170 S CA 1.492 59.560 58.200 -0.221 0.000 0.974 170 S CB 0.219 63.400 63.200 -0.032 0.000 0.800 170 S HN 0.663 nan 8.310 nan 0.000 0.484 171 A N 1.672 124.438 122.820 -0.091 0.000 2.802 171 A HA 0.538 4.858 4.320 0.000 0.000 0.344 171 A C -1.680 175.922 177.584 0.029 0.000 1.215 171 A CA -1.137 50.875 52.037 -0.041 0.000 0.821 171 A CB 0.841 19.762 19.000 -0.132 0.000 1.099 171 A HN 0.376 nan 8.150 nan 0.000 0.479 172 P HA 0.055 nan 4.420 nan 0.000 0.236 172 P C -0.044 177.416 177.300 0.267 0.000 1.177 172 P CA 0.750 63.914 63.100 0.106 0.000 0.773 172 P CB -0.222 31.450 31.700 -0.047 0.000 0.878 173 F N -1.254 118.810 119.950 0.190 0.000 2.629 173 F HA 0.724 5.251 4.527 -0.000 0.000 0.316 173 F C -1.035 174.835 175.800 0.117 0.000 1.081 173 F CA -2.162 55.944 58.000 0.176 0.000 0.954 173 F CB 0.911 39.999 39.000 0.147 0.000 1.337 173 F HN -0.313 nan 8.300 nan 0.000 0.474 174 I N 1.072 121.745 120.570 0.172 0.000 2.646 174 I HA 0.408 4.578 4.170 0.000 0.000 0.299 174 I C -1.178 175.041 176.117 0.169 0.000 1.036 174 I CA -0.687 60.478 61.300 -0.225 0.000 1.074 174 I CB 2.049 39.791 38.000 -0.430 0.000 1.258 174 I HN 0.938 nan 8.210 nan 0.000 0.430 175 E N 6.158 126.383 120.200 0.042 0.000 2.197 175 E HA 0.429 4.779 4.350 0.000 0.000 0.281 175 E C -1.727 174.713 176.600 -0.266 0.000 0.995 175 E CA -0.569 55.825 56.400 -0.009 0.000 0.808 175 E CB 1.283 31.159 29.700 0.293 0.000 1.093 175 E HN 0.654 nan 8.360 nan 0.000 0.394 176 c N 3.262 121.617 118.600 -0.409 0.000 2.614 176 c HA 0.576 5.146 4.570 0.000 0.000 0.320 176 c C -0.838 172.906 174.090 -0.577 0.000 1.200 176 c CA -0.674 55.401 56.329 -0.423 0.000 1.700 176 c CB 0.857 43.333 42.510 -0.056 0.000 2.275 176 c HN 0.869 nan 8.230 nan 0.000 0.492 177 H N -0.652 118.353 119.070 -0.109 0.000 2.731 177 H HA 0.458 5.014 4.556 0.000 0.000 0.368 177 H C 1.097 176.293 175.328 -0.220 0.000 1.168 177 H CA -0.092 55.816 56.048 -0.233 0.000 1.181 177 H CB 0.973 30.575 29.762 -0.267 0.000 1.743 177 H HN 0.768 nan 8.280 nan 0.000 0.547 178 G N 0.367 109.073 108.800 -0.158 0.000 2.462 178 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 178 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 178 G C 1.353 176.129 174.900 -0.207 0.000 1.121 178 G CA 0.447 45.400 45.100 -0.245 0.000 0.758 178 G HN 0.556 nan 8.290 nan 0.000 0.559 179 R N -0.242 120.178 120.500 -0.133 0.000 2.159 179 R HA 0.063 4.403 4.340 0.000 0.000 0.237 179 R C 1.886 178.139 176.300 -0.079 0.000 1.131 179 R CA 0.779 56.814 56.100 -0.108 0.000 0.982 179 R CB -0.126 30.127 30.300 -0.078 0.000 0.868 179 R HN 0.466 nan 8.270 nan 0.000 0.453 180 G N 0.607 109.372 108.800 -0.058 0.000 2.143 180 G HA2 -0.218 3.742 3.960 0.000 0.000 0.175 180 G HA3 -0.218 3.742 3.960 0.000 0.000 0.175 180 G C 0.066 174.960 174.900 -0.011 0.000 1.004 180 G CA 0.077 45.152 45.100 -0.043 0.000 0.671 180 G HN 0.403 nan 8.290 nan 0.000 0.512 181 T N -2.033 112.538 114.554 0.028 0.000 2.888 181 T HA 0.751 5.101 4.350 0.000 0.000 0.284 181 T C -0.021 174.668 174.700 -0.019 0.000 1.017 181 T CA -0.330 61.804 62.100 0.057 0.000 1.022 181 T CB 2.870 71.842 68.868 0.174 0.000 1.013 181 T HN 0.787 nan 8.240 nan 0.000 0.465 182 c N 2.133 120.680 118.600 -0.088 0.000 2.994 182 c HA 0.960 5.530 4.570 0.000 0.000 0.305 182 c C -0.337 173.614 174.090 -0.232 0.000 1.251 182 c CA -0.672 55.537 56.329 -0.199 0.000 1.478 182 c CB 1.771 44.154 42.510 -0.212 0.000 1.922 182 c HN 1.150 nan 8.230 nan 0.000 0.472 183 N N -0.885 117.644 118.700 -0.285 0.000 3.533 183 N HA 0.346 5.086 4.740 0.000 0.000 0.229 183 N C -2.284 172.912 175.510 -0.525 0.000 1.418 183 N CA -0.588 52.198 53.050 -0.441 0.000 0.880 183 N CB 0.638 38.804 38.487 -0.534 0.000 1.415 183 N HN 0.635 nan 8.380 nan 0.000 0.491 184 Y N 1.042 121.079 120.300 -0.438 0.000 2.328 184 Y HA 0.467 5.017 4.550 0.000 0.000 0.337 184 Y C -0.455 175.180 175.900 -0.442 0.000 1.008 184 Y CA -0.182 57.740 58.100 -0.297 0.000 1.129 184 Y CB 0.839 39.179 38.460 -0.200 0.000 1.185 184 Y HN 0.331 nan 8.280 nan 0.000 0.476 185 Y N 0.105 120.473 120.300 0.114 0.000 2.528 185 Y HA 0.478 5.028 4.550 0.000 0.000 0.335 185 Y C 1.049 176.964 175.900 0.025 0.000 1.093 185 Y CA -0.881 57.267 58.100 0.079 0.000 1.134 185 Y CB 1.720 40.239 38.460 0.099 0.000 1.253 185 Y HN 0.696 nan 8.280 nan 0.000 0.478 186 A N 1.190 124.104 122.820 0.156 0.000 2.125 186 A HA -0.205 4.115 4.320 0.000 0.000 0.219 186 A C 1.417 178.949 177.584 -0.086 0.000 1.156 186 A CA 1.801 53.864 52.037 0.044 0.000 0.671 186 A CB -0.765 18.270 19.000 0.057 0.000 0.794 186 A HN 0.797 nan 8.150 nan 0.000 0.459 187 N N -0.074 118.571 118.700 -0.091 0.000 2.268 187 N HA 0.296 5.036 4.740 0.000 0.000 0.204 187 N C 0.163 175.420 175.510 -0.422 0.000 1.124 187 N CA 0.522 53.358 53.050 -0.356 0.000 0.838 187 N CB -0.357 38.049 38.487 -0.135 0.000 0.994 187 N HN 0.249 nan 8.380 nan 0.000 0.489 188 A N 0.879 123.591 122.820 -0.180 0.000 2.376 188 A HA 0.368 4.688 4.320 0.000 0.000 0.298 188 A C -1.039 176.554 177.584 0.015 0.000 1.271 188 A CA -0.404 51.634 52.037 0.003 0.000 0.926 188 A CB -0.474 18.476 19.000 -0.083 0.000 1.141 188 A HN 0.377 nan 8.150 nan 0.000 0.539 189 Y N 1.789 122.280 120.300 0.318 0.000 2.377 189 Y HA 0.465 5.015 4.550 0.000 0.000 0.339 189 Y C 0.792 176.897 175.900 0.341 0.000 1.011 189 Y CA -0.662 57.553 58.100 0.192 0.000 1.093 189 Y CB 2.249 40.739 38.460 0.050 0.000 1.201 189 Y HN 0.729 nan 8.280 nan 0.000 0.455 190 S N 2.730 118.674 115.700 0.408 0.000 2.454 190 S HA 0.660 5.130 4.470 0.000 0.000 0.306 190 S C -1.206 173.508 174.600 0.190 0.000 1.100 190 S CA -0.731 57.768 58.200 0.499 0.000 1.087 190 S CB 0.600 64.181 63.200 0.636 0.000 1.019 190 S HN 0.448 nan 8.310 nan 0.000 0.480 191 F N 1.871 121.881 119.950 0.100 0.000 2.436 191 F HA 0.667 5.194 4.527 0.000 0.000 0.340 191 F C -0.519 175.228 175.800 -0.088 0.000 1.113 191 F CA -0.664 57.377 58.000 0.069 0.000 1.022 191 F CB 1.270 40.242 39.000 -0.047 0.000 1.128 191 F HN 0.611 nan 8.300 nan 0.000 0.466 192 W N 3.233 124.748 121.300 0.359 0.000 2.882 192 W HA 0.639 5.300 4.660 0.000 0.000 0.345 192 W C -1.137 175.513 176.519 0.218 0.000 1.125 192 W CA -0.965 56.585 57.345 0.342 0.000 1.167 192 W CB 0.855 30.565 29.460 0.417 0.000 1.431 192 W HN 0.168 nan 8.180 nan 0.000 0.543 193 L N 2.943 124.402 121.223 0.393 0.000 2.455 193 L HA 0.385 4.725 4.340 0.000 0.000 0.272 193 L C 0.785 177.799 176.870 0.241 0.000 1.174 193 L CA -0.327 54.644 54.840 0.219 0.000 0.869 193 L CB 0.092 42.218 42.059 0.111 0.000 1.130 193 L HN 0.619 nan 8.230 nan 0.000 0.474 194 A N 2.305 125.224 122.820 0.165 0.000 2.271 194 A HA 0.516 4.836 4.320 0.000 0.000 0.288 194 A C 0.206 177.848 177.584 0.097 0.000 1.094 194 A CA -0.427 51.693 52.037 0.138 0.000 0.828 194 A CB 0.548 19.612 19.000 0.106 0.000 1.091 194 A HN 0.714 nan 8.150 nan 0.000 0.493 195 T N 0.305 114.906 114.554 0.079 0.000 2.729 195 T HA 0.542 4.892 4.350 0.000 0.000 0.296 195 T C -0.197 174.520 174.700 0.028 0.000 0.928 195 T CA -0.362 61.763 62.100 0.041 0.000 1.045 195 T CB -0.027 68.843 68.868 0.003 0.000 0.902 195 T HN 0.304 nan 8.240 nan 0.000 0.500 196 I N 3.212 123.790 120.570 0.013 0.000 2.339 196 I HA 0.336 4.506 4.170 0.000 0.000 0.290 196 I C 0.396 176.508 176.117 -0.009 0.000 0.994 196 I CA -0.885 60.412 61.300 -0.004 0.000 1.191 196 I CB 1.309 39.295 38.000 -0.024 0.000 1.343 196 I HN 0.670 nan 8.210 nan 0.000 0.458 197 E N 5.649 125.844 120.200 -0.007 0.000 2.331 197 E HA 0.247 4.597 4.350 0.000 0.000 0.272 197 E C 1.078 177.677 176.600 -0.003 0.000 1.036 197 E CA -0.356 56.042 56.400 -0.004 0.000 0.864 197 E CB 1.414 31.115 29.700 0.001 0.000 1.035 197 E HN 0.382 nan 8.360 nan 0.000 0.408 198 R N 1.080 121.584 120.500 0.006 0.000 2.113 198 R HA -0.182 4.158 4.340 0.000 0.000 0.244 198 R C 1.925 178.248 176.300 0.038 0.000 1.142 198 R CA 2.132 58.244 56.100 0.021 0.000 0.953 198 R CB -0.223 30.093 30.300 0.026 0.000 0.860 198 R HN 0.528 nan 8.270 nan 0.000 0.438 199 S N 0.062 115.782 115.700 0.034 0.000 2.607 199 S HA 0.013 4.483 4.470 0.000 0.000 0.224 199 S C 1.123 175.750 174.600 0.045 0.000 0.969 199 S CA 0.507 58.736 58.200 0.048 0.000 0.927 199 S CB 0.265 63.486 63.200 0.036 0.000 0.772 199 S HN 0.214 nan 8.310 nan 0.000 0.533 200 E N 0.833 121.045 120.200 0.019 0.000 2.476 200 E HA 0.266 4.616 4.350 0.000 0.000 0.199 200 E C 1.583 178.153 176.600 -0.050 0.000 1.021 200 E CA 0.051 56.450 56.400 -0.001 0.000 0.907 200 E CB -0.252 29.444 29.700 -0.006 0.000 0.974 200 E HN 0.594 nan 8.360 nan 0.000 0.489 201 M N -0.231 119.316 119.600 -0.089 0.000 2.073 201 M HA -0.150 4.330 4.480 0.000 0.000 0.258 201 M C 0.593 176.577 176.300 -0.526 0.000 1.070 201 M CA 1.714 56.822 55.300 -0.319 0.000 1.103 201 M CB -0.319 32.068 32.600 -0.354 0.000 1.321 201 M HN -0.019 nan 8.290 nan 0.000 0.405 202 F N 0.799 120.752 119.950 0.005 0.000 2.883 202 F HA 0.375 4.902 4.527 -0.000 0.000 0.312 202 F C -0.022 175.780 175.800 0.004 0.000 1.246 202 F CA -0.323 57.679 58.000 0.004 0.000 1.238 202 F CB 0.047 39.048 39.000 0.002 0.000 1.195 202 F HN -0.115 nan 8.300 nan 0.000 0.526 203 K N 0.176 120.621 120.400 0.074 0.000 2.482 203 K HA 0.307 4.627 4.320 0.000 0.000 0.257 203 K C -0.633 175.980 176.600 0.023 0.000 0.969 203 K CA -1.329 54.992 56.287 0.057 0.000 0.842 203 K CB 2.631 35.158 32.500 0.046 0.000 1.359 203 K HN -0.035 nan 8.250 nan 0.000 0.441 204 K N 2.553 122.967 120.400 0.024 0.000 2.472 204 K HA 0.076 4.396 4.320 0.000 0.000 0.280 204 K C -2.280 174.323 176.600 0.005 0.000 1.028 204 K CA -0.950 55.344 56.287 0.013 0.000 1.045 204 K CB 0.194 32.703 32.500 0.015 0.000 0.902 204 K HN 0.162 nan 8.250 nan 0.000 0.478 205 P HA 0.000 nan 4.420 nan 0.000 0.266 205 P C -1.087 176.214 177.300 0.003 0.000 1.195 205 P CA -0.010 63.088 63.100 -0.004 0.000 0.768 205 P CB 0.708 32.404 31.700 -0.007 0.000 0.838 206 T N 4.753 119.310 114.554 0.006 0.000 2.723 206 T HA 0.297 4.647 4.350 0.000 0.000 0.297 206 T C -1.944 172.758 174.700 0.003 0.000 0.925 206 T CA -0.952 61.152 62.100 0.006 0.000 1.030 206 T CB -0.321 68.553 68.868 0.010 0.000 0.905 206 T HN 0.299 nan 8.240 nan 0.000 0.502 207 P HA 0.310 nan 4.420 nan 0.000 0.266 207 P C -0.652 176.638 177.300 -0.016 0.000 1.195 207 P CA -0.183 62.913 63.100 -0.007 0.000 0.768 207 P CB 0.542 32.239 31.700 -0.006 0.000 0.838 208 S N 0.728 116.411 115.700 -0.028 0.000 2.546 208 S HA 0.573 5.043 4.470 0.000 0.000 0.272 208 S C -1.198 173.362 174.600 -0.066 0.000 1.140 208 S CA -0.541 57.627 58.200 -0.054 0.000 0.920 208 S CB 1.016 64.171 63.200 -0.076 0.000 1.083 208 S HN 0.313 nan 8.310 nan 0.000 0.476 209 T N 5.007 119.517 114.554 -0.073 0.000 2.815 209 T HA 0.536 4.886 4.350 0.000 0.000 0.289 209 T C -0.767 173.876 174.700 -0.095 0.000 1.000 209 T CA -0.381 61.679 62.100 -0.067 0.000 0.958 209 T CB 0.505 69.348 68.868 -0.042 0.000 0.944 209 T HN 0.520 nan 8.240 nan 0.000 0.442 210 L N 3.050 124.206 121.223 -0.112 0.000 2.331 210 L HA 0.657 4.997 4.340 0.000 0.000 0.275 210 L C 0.247 177.068 176.870 -0.081 0.000 1.022 210 L CA -1.036 53.720 54.840 -0.140 0.000 0.812 210 L CB 1.573 43.497 42.059 -0.224 0.000 1.257 210 L HN 0.363 nan 8.230 nan 0.000 0.435 211 K N 0.867 121.224 120.400 -0.072 0.000 2.306 211 K HA 0.719 5.039 4.320 0.000 0.000 0.236 211 K C -0.539 176.038 176.600 -0.039 0.000 1.013 211 K CA -1.014 55.248 56.287 -0.042 0.000 0.857 211 K CB 1.789 34.270 32.500 -0.032 0.000 1.214 211 K HN 0.648 nan 8.250 nan 0.000 0.449 212 A N 0.520 123.326 122.820 -0.024 0.000 2.598 212 A HA 0.270 4.590 4.320 0.000 0.000 0.239 212 A C 1.180 178.747 177.584 -0.027 0.000 1.032 212 A CA 1.540 53.565 52.037 -0.021 0.000 0.760 212 A CB -1.176 17.814 19.000 -0.016 0.000 0.946 212 A HN 0.947 nan 8.150 nan 0.000 0.512 213 G N 1.342 110.122 108.800 -0.033 0.000 2.284 213 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 213 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 213 G C 0.613 175.494 174.900 -0.031 0.000 1.009 213 G CA 0.691 45.773 45.100 -0.030 0.000 0.625 213 G HN 0.991 nan 8.290 nan 0.000 0.501 214 E N -0.081 120.097 120.200 -0.037 0.000 2.624 214 E HA 0.439 4.789 4.350 0.000 0.000 0.210 214 E C 1.791 178.376 176.600 -0.025 0.000 0.997 214 E CA -0.329 56.070 56.400 -0.002 0.000 0.999 214 E CB 0.100 29.785 29.700 -0.024 0.000 1.040 214 E HN 0.325 nan 8.360 nan 0.000 0.469 215 L N 0.755 121.901 121.223 -0.129 0.000 2.004 215 L HA 0.012 4.352 4.340 0.000 0.000 0.205 215 L C 2.172 178.725 176.870 -0.528 0.000 1.089 215 L CA 1.582 56.248 54.840 -0.290 0.000 0.756 215 L CB -0.729 41.166 42.059 -0.274 0.000 0.900 215 L HN 0.082 nan 8.230 nan 0.000 0.440 216 R N -1.169 118.898 120.500 -0.720 0.000 2.185 216 R HA -0.202 4.138 4.340 0.000 0.000 0.247 216 R C 2.046 178.197 176.300 -0.249 0.000 1.159 216 R CA 1.635 57.284 56.100 -0.751 0.000 0.988 216 R CB -1.022 28.982 30.300 -0.493 0.000 0.871 216 R HN 0.397 nan 8.270 nan 0.000 0.458 217 T N -0.514 113.955 114.554 -0.141 0.000 3.072 217 T HA -0.080 4.270 4.350 0.000 0.000 0.266 217 T C 0.501 175.053 174.700 -0.247 0.000 1.127 217 T CA 0.933 62.959 62.100 -0.124 0.000 1.107 217 T CB -0.025 68.775 68.868 -0.113 0.000 0.910 217 T HN 0.372 nan 8.240 nan 0.000 0.513 218 H N -0.528 118.457 119.070 -0.142 0.000 2.486 218 H HA 0.503 5.059 4.556 0.000 0.000 0.284 218 H C -0.560 174.728 175.328 -0.068 0.000 1.103 218 H CA -0.326 55.668 56.048 -0.089 0.000 1.089 218 H CB 0.573 30.283 29.762 -0.086 0.000 1.603 218 H HN 0.153 nan 8.280 nan 0.000 0.557 219 V N 0.686 120.599 119.914 -0.002 0.000 2.495 219 V HA 0.211 4.331 4.120 0.000 0.000 0.298 219 V C 0.416 176.608 176.094 0.164 0.000 1.031 219 V CA -1.000 61.352 62.300 0.087 0.000 0.871 219 V CB 1.948 33.751 31.823 -0.034 0.000 0.988 219 V HN 0.355 nan 8.190 nan 0.000 0.432 220 S N 5.221 121.044 115.700 0.204 0.000 2.558 220 S HA 0.168 4.638 4.470 0.000 0.000 0.291 220 S C 0.178 174.885 174.600 0.178 0.000 1.306 220 S CA -0.169 58.136 58.200 0.175 0.000 1.056 220 S CB 0.128 63.450 63.200 0.203 0.000 0.836 220 S HN 0.599 nan 8.310 nan 0.000 0.504 221 R N 1.785 122.324 120.500 0.064 0.000 2.674 221 R HA 0.688 5.028 4.340 0.000 0.000 0.266 221 R C -0.060 176.264 176.300 0.039 0.000 1.016 221 R CA -0.599 55.472 56.100 -0.047 0.000 1.062 221 R CB 0.422 30.634 30.300 -0.146 0.000 1.142 221 R HN 0.892 nan 8.270 nan 0.000 0.517 222 c N -1.300 117.292 118.600 -0.013 0.000 3.291 222 c HA 0.716 5.287 4.570 0.000 0.000 0.316 222 c C -0.925 173.103 174.090 -0.104 0.000 1.391 222 c CA -0.913 55.361 56.329 -0.092 0.000 1.394 222 c CB 1.899 44.337 42.510 -0.121 0.000 1.744 222 c HN 0.800 nan 8.230 nan 0.000 0.461 223 Q N 0.566 120.252 119.800 -0.189 0.000 2.315 223 Q HA 0.688 5.028 4.340 0.000 0.000 0.273 223 Q C -1.812 174.016 176.000 -0.287 0.000 1.053 223 Q CA -0.423 55.274 55.803 -0.176 0.000 0.817 223 Q CB 2.401 31.059 28.738 -0.134 0.000 1.326 223 Q HN 0.786 nan 8.270 nan 0.000 0.423 224 V N 3.283 122.940 119.914 -0.428 0.000 2.407 224 V HA 0.481 4.601 4.120 0.000 0.000 0.278 224 V C -0.453 175.415 176.094 -0.377 0.000 1.037 224 V CA -0.347 61.608 62.300 -0.575 0.000 0.900 224 V CB 0.986 32.024 31.823 -1.308 0.000 0.983 224 V HN 0.870 nan 8.190 nan 0.000 0.459 225 c N 5.660 124.135 118.600 -0.210 0.000 2.707 225 c HA 0.741 5.311 4.570 0.000 0.000 0.313 225 c C -0.076 174.136 174.090 0.203 0.000 1.209 225 c CA -0.901 55.428 56.329 -0.000 0.000 1.635 225 c CB 1.533 44.072 42.510 0.049 0.000 2.206 225 c HN 0.923 nan 8.230 nan 0.000 0.485 226 M N 2.472 122.193 119.600 0.202 0.000 2.395 226 M HA 0.471 4.951 4.480 0.000 0.000 0.307 226 M C 0.081 176.276 176.300 -0.175 0.000 1.091 226 M CA -0.274 55.069 55.300 0.072 0.000 0.919 226 M CB 1.087 33.669 32.600 -0.030 0.000 1.662 226 M HN 0.745 nan 8.290 nan 0.000 0.440 227 R N 0.000 120.032 120.500 -0.781 0.000 2.786 227 R HA 0.000 4.340 4.340 0.000 0.000 0.208 227 R CA 0.000 55.354 56.100 -1.243 0.000 0.921 227 R CB 0.000 29.461 30.300 -1.398 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535