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_G 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 0.000 175.205 175.328 -0.205 0.000 0.993 4 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 4 H CB 0.000 29.802 29.762 0.067 0.000 1.292 5 G N -0.447 108.301 108.800 -0.087 0.000 2.145 5 G HA2 0.071 4.031 3.960 0.000 0.000 0.176 5 G HA3 0.071 4.031 3.960 0.000 0.000 0.176 5 G C -0.129 174.687 174.900 -0.140 0.000 1.013 5 G CA -0.019 45.019 45.100 -0.104 0.000 0.689 5 G HN 1.090 nan 8.290 nan 0.000 0.506 6 F N 0.214 120.164 119.950 0.001 0.000 2.471 6 F HA 0.649 5.176 4.527 0.000 0.000 0.353 6 F C 1.174 176.977 175.800 0.005 0.000 1.113 6 F CA -0.111 57.892 58.000 0.004 0.000 1.262 6 F CB 0.683 39.679 39.000 -0.006 0.000 1.146 6 F HN -0.003 nan 8.300 nan 0.000 0.578 7 L N 3.005 124.334 121.223 0.177 0.000 2.354 7 L HA 0.804 5.144 4.340 0.000 0.000 0.264 7 L C -1.025 175.910 176.870 0.109 0.000 1.008 7 L CA -1.162 53.739 54.840 0.103 0.000 0.819 7 L CB 2.263 44.355 42.059 0.054 0.000 1.339 7 L HN 0.394 nan 8.230 nan 0.000 0.420 8 V N 0.817 120.780 119.914 0.081 0.000 2.733 8 V HA 0.559 4.679 4.120 0.000 0.000 0.306 8 V C -0.692 175.462 176.094 0.101 0.000 1.084 8 V CA 0.065 62.436 62.300 0.119 0.000 0.905 8 V CB 2.448 34.351 31.823 0.133 0.000 1.010 8 V HN 0.825 nan 8.190 nan 0.000 0.424 9 T N 7.124 121.757 114.554 0.132 0.000 2.859 9 T HA 0.616 4.966 4.350 0.000 0.000 0.281 9 T C -0.485 174.241 174.700 0.043 0.000 1.005 9 T CA -0.414 61.697 62.100 0.018 0.000 1.025 9 T CB 1.331 70.200 68.868 0.001 0.000 0.977 9 T HN 0.792 nan 8.240 nan 0.000 0.458 10 R N 1.193 121.573 120.500 -0.201 0.000 2.740 10 R HA 0.410 4.750 4.340 0.000 0.000 0.282 10 R C -1.183 174.811 176.300 -0.510 0.000 0.969 10 R CA -0.711 55.172 56.100 -0.363 0.000 0.918 10 R CB 0.978 31.051 30.300 -0.378 0.000 1.175 10 R HN 0.685 nan 8.270 nan 0.000 0.464 11 H N 1.555 120.529 119.070 -0.161 0.000 2.547 11 H HA 0.123 4.679 4.556 0.000 0.000 0.342 11 H C 0.601 175.875 175.328 -0.090 0.000 1.048 11 H CA -0.223 55.794 56.048 -0.052 0.000 1.204 11 H CB 2.390 32.169 29.762 0.028 0.000 1.493 11 H HN 0.791 nan 8.280 nan 0.000 0.511 12 S N 2.199 117.926 115.700 0.045 0.000 2.414 12 S HA -0.133 4.337 4.470 0.000 0.000 0.227 12 S C 0.781 175.404 174.600 0.039 0.000 1.022 12 S CA 0.567 58.773 58.200 0.009 0.000 0.958 12 S CB 0.086 63.291 63.200 0.007 0.000 0.797 12 S HN 0.773 nan 8.310 nan 0.000 0.493 13 Q N 0.910 120.764 119.800 0.089 0.000 2.489 13 Q HA -0.157 4.183 4.340 0.000 0.000 0.259 13 Q C 0.079 176.112 176.000 0.055 0.000 0.934 13 Q CA 1.006 56.858 55.803 0.082 0.000 1.131 13 Q CB -2.481 26.292 28.738 0.059 0.000 1.472 13 Q HN 0.943 nan 8.270 nan 0.000 0.560 14 T N -6.428 108.153 114.554 0.045 0.000 2.754 14 T HA 0.454 4.804 4.350 0.000 0.000 0.296 14 T C 0.856 175.564 174.700 0.013 0.000 1.205 14 T CA -0.174 61.935 62.100 0.015 0.000 1.009 14 T CB 1.417 70.283 68.868 -0.004 0.000 1.368 14 T HN 0.098 nan 8.240 nan 0.000 0.509 15 T N -1.736 112.810 114.554 -0.014 0.000 3.148 15 T HA 0.192 4.543 4.350 0.000 0.000 0.253 15 T C -0.038 174.642 174.700 -0.034 0.000 1.134 15 T CA 0.057 62.146 62.100 -0.018 0.000 1.051 15 T CB -0.431 68.415 68.868 -0.036 0.000 0.959 15 T HN 0.574 nan 8.240 nan 0.000 0.525 16 D N 2.340 122.720 120.400 -0.034 0.000 2.225 16 D HA 0.281 4.921 4.640 0.000 0.000 0.249 16 D C -0.397 175.870 176.300 -0.055 0.000 1.052 16 D CA -0.439 53.530 54.000 -0.051 0.000 0.909 16 D CB 1.048 41.823 40.800 -0.042 0.000 1.186 16 D HN 0.191 nan 8.370 nan 0.000 0.431 17 D N 1.963 122.302 120.400 -0.101 0.000 2.424 17 D HA 0.139 4.779 4.640 0.000 0.000 0.244 17 D C -1.818 174.476 176.300 -0.010 0.000 1.134 17 D CA -0.708 53.233 54.000 -0.098 0.000 0.881 17 D CB 0.612 41.174 40.800 -0.397 0.000 1.191 17 D HN 0.126 nan 8.370 nan 0.000 0.445 18 P HA 0.139 nan 4.420 nan 0.000 0.279 18 P C -0.697 176.643 177.300 0.066 0.000 1.252 18 P CA -0.536 62.573 63.100 0.014 0.000 0.811 18 P CB 1.205 32.874 31.700 -0.052 0.000 1.035 19 Q N 0.032 119.850 119.800 0.029 0.000 2.235 19 Q HA 0.306 4.647 4.340 0.000 0.000 0.250 19 Q C -0.339 175.682 176.000 0.035 0.000 0.909 19 Q CA -0.523 55.312 55.803 0.053 0.000 0.910 19 Q CB 1.081 29.843 28.738 0.040 0.000 1.223 19 Q HN 0.473 nan 8.270 nan 0.000 0.432 20 c N 3.649 122.272 118.600 0.038 0.000 2.644 20 c HA 0.210 4.780 4.570 0.000 0.000 0.417 20 c C -1.860 172.278 174.090 0.080 0.000 1.304 20 c CA -0.999 55.354 56.329 0.038 0.000 2.035 20 c CB -0.657 41.859 42.510 0.010 0.000 2.673 20 c HN 0.610 nan 8.230 nan 0.000 0.602 21 P HA 0.163 nan 4.420 nan 0.000 0.268 21 P C -2.486 174.871 177.300 0.094 0.000 1.205 21 P CA -0.630 62.567 63.100 0.161 0.000 0.771 21 P CB -0.176 31.677 31.700 0.255 0.000 0.858 22 P HA 0.034 nan 4.420 nan 0.000 0.262 22 P C 1.000 178.320 177.300 0.034 0.000 1.182 22 P CA 1.500 64.629 63.100 0.047 0.000 0.761 22 P CB 0.057 31.783 31.700 0.043 0.000 0.795 23 G N 1.499 110.311 108.800 0.021 0.000 2.253 23 G HA2 -0.164 3.796 3.960 0.000 0.000 0.209 23 G HA3 -0.164 3.796 3.960 0.000 0.000 0.209 23 G C 0.234 175.138 174.900 0.005 0.000 0.997 23 G CA 0.200 45.303 45.100 0.004 0.000 0.640 23 G HN 0.817 nan 8.290 nan 0.000 0.496 24 T N -1.248 113.318 114.554 0.021 0.000 2.942 24 T HA 0.737 5.087 4.350 0.000 0.000 0.289 24 T C -0.445 174.265 174.700 0.018 0.000 1.044 24 T CA 0.047 62.160 62.100 0.022 0.000 1.023 24 T CB 2.398 71.288 68.868 0.037 0.000 1.123 24 T HN 0.929 nan 8.240 nan 0.000 0.512 25 K N 0.914 121.320 120.400 0.010 0.000 2.316 25 K HA 0.686 5.006 4.320 0.000 0.000 0.251 25 K C -0.877 175.709 176.600 -0.023 0.000 0.934 25 K CA -1.137 55.152 56.287 0.003 0.000 0.802 25 K CB 1.767 34.273 32.500 0.011 0.000 1.171 25 K HN 0.518 nan 8.250 nan 0.000 0.426 26 I N 2.913 123.464 120.570 -0.032 0.000 2.634 26 I HA -0.026 4.144 4.170 0.000 0.000 0.284 26 I C -0.088 175.983 176.117 -0.077 0.000 1.124 26 I CA -0.394 60.850 61.300 -0.094 0.000 1.417 26 I CB 0.554 38.509 38.000 -0.076 0.000 1.396 26 I HN 0.837 nan 8.210 nan 0.000 0.571 27 L N 7.610 128.739 121.223 -0.157 0.000 2.433 27 L HA 0.359 4.699 4.340 0.000 0.000 0.200 27 L C -0.713 176.206 176.870 0.082 0.000 1.059 27 L CA 0.516 55.325 54.840 -0.052 0.000 0.835 27 L CB -0.471 41.504 42.059 -0.139 0.000 1.076 27 L HN 0.747 nan 8.230 nan 0.000 0.481 28 Y N -4.262 115.971 120.300 -0.111 0.000 2.732 28 Y HA 0.586 5.136 4.550 0.000 0.000 0.342 28 Y C -0.952 174.823 175.900 -0.208 0.000 1.203 28 Y CA -1.816 56.235 58.100 -0.082 0.000 1.092 28 Y CB 0.294 38.758 38.460 0.006 0.000 1.345 28 Y HN -0.044 nan 8.280 nan 0.000 0.458 29 H N -0.070 119.116 119.070 0.194 0.000 2.693 29 H HA 0.940 5.496 4.556 0.000 0.000 0.348 29 H C 0.272 175.677 175.328 0.129 0.000 1.222 29 H CA -0.104 55.989 56.048 0.075 0.000 1.270 29 H CB 1.996 31.753 29.762 -0.008 0.000 1.798 29 H HN 1.096 nan 8.280 nan 0.000 0.592 30 G N -0.901 107.992 108.800 0.156 0.000 2.494 30 G HA2 0.257 4.218 3.960 0.000 0.000 0.308 30 G HA3 0.257 4.218 3.960 0.000 0.000 0.308 30 G C -1.977 172.874 174.900 -0.080 0.000 1.263 30 G CA -0.754 44.388 45.100 0.071 0.000 0.840 30 G HN 0.376 nan 8.290 nan 0.000 0.479 31 Y N 0.546 121.052 120.300 0.345 0.000 2.387 31 Y HA 0.572 5.122 4.550 0.000 0.000 0.336 31 Y C 0.733 176.984 175.900 0.585 0.000 1.067 31 Y CA -0.482 57.859 58.100 0.401 0.000 1.114 31 Y CB 2.292 40.965 38.460 0.355 0.000 1.208 31 Y HN 0.282 nan 8.280 nan 0.000 0.458 32 S N 3.881 120.014 115.700 0.720 0.000 2.423 32 S HA 0.176 4.647 4.470 0.000 0.000 0.302 32 S C -0.574 174.391 174.600 0.608 0.000 1.143 32 S CA -0.406 58.176 58.200 0.637 0.000 1.080 32 S CB -0.420 63.080 63.200 0.500 0.000 1.081 32 S HN 0.421 nan 8.310 nan 0.000 0.522 33 L N 5.060 126.475 121.223 0.319 0.000 2.276 33 L HA 0.416 4.756 4.340 0.000 0.000 0.286 33 L C 0.502 177.301 176.870 -0.117 0.000 1.061 33 L CA -0.067 54.640 54.840 -0.222 0.000 0.807 33 L CB 0.930 42.749 42.059 -0.401 0.000 1.177 33 L HN 0.548 nan 8.230 nan 0.000 0.429 34 L N 6.026 127.157 121.223 -0.154 0.000 2.185 34 L HA 0.337 4.678 4.340 0.000 0.000 0.198 34 L C -0.458 176.446 176.870 0.057 0.000 1.079 34 L CA 0.959 55.765 54.840 -0.055 0.000 0.780 34 L CB -0.099 41.905 42.059 -0.091 0.000 0.955 34 L HN 0.776 nan 8.230 nan 0.000 0.462 35 Y N -2.679 117.501 120.300 -0.200 0.000 2.779 35 Y HA 0.555 5.105 4.550 0.000 0.000 0.340 35 Y C -1.183 174.706 175.900 -0.018 0.000 1.252 35 Y CA -1.542 56.473 58.100 -0.143 0.000 1.072 35 Y CB 0.206 38.590 38.460 -0.127 0.000 1.343 35 Y HN -0.079 nan 8.280 nan 0.000 0.450 36 V N -0.576 119.375 119.914 0.062 0.000 3.074 36 V HA 0.785 4.905 4.120 0.000 0.000 0.314 36 V C -1.231 174.942 176.094 0.132 0.000 1.117 36 V CA -0.944 61.379 62.300 0.038 0.000 1.014 36 V CB 1.895 33.659 31.823 -0.097 0.000 1.057 36 V HN 1.035 nan 8.190 nan 0.000 0.438 37 Q N 0.501 120.425 119.800 0.206 0.000 2.275 37 Q HA 0.689 5.029 4.340 0.000 0.000 0.266 37 Q C -0.594 175.578 176.000 0.285 0.000 1.002 37 Q CA -0.232 55.702 55.803 0.219 0.000 0.761 37 Q CB 1.794 30.656 28.738 0.207 0.000 1.255 37 Q HN 1.347 nan 8.270 nan 0.000 0.446 38 G N 2.569 111.436 108.800 0.111 0.000 2.590 38 G HA2 0.294 4.254 3.960 0.000 0.000 0.310 38 G HA3 0.294 4.254 3.960 0.000 0.000 0.310 38 G C -0.302 174.618 174.900 0.035 0.000 1.347 38 G CA -0.526 44.657 45.100 0.137 0.000 0.963 38 G HN 0.959 nan 8.290 nan 0.000 0.494 39 N N 1.735 120.440 118.700 0.007 0.000 2.727 39 N HA -0.223 4.517 4.740 0.000 0.000 0.249 39 N C 0.444 175.953 175.510 -0.002 0.000 1.048 39 N CA 0.723 53.736 53.050 -0.063 0.000 0.714 39 N CB -0.210 38.185 38.487 -0.153 0.000 0.959 39 N HN 0.759 nan 8.380 nan 0.000 0.544 40 E N -2.727 117.515 120.200 0.070 0.000 3.673 40 E HA -0.246 4.104 4.350 0.000 0.000 0.309 40 E C -0.367 176.247 176.600 0.024 0.000 0.819 40 E CA 0.905 57.345 56.400 0.067 0.000 1.111 40 E CB -0.796 28.928 29.700 0.041 0.000 1.561 40 E HN 0.515 nan 8.360 nan 0.000 0.450 41 R N 0.293 120.804 120.500 0.018 0.000 2.338 41 R HA 0.626 4.966 4.340 0.000 0.000 0.317 41 R C -0.139 176.177 176.300 0.028 0.000 0.968 41 R CA 0.145 56.243 56.100 -0.003 0.000 0.849 41 R CB 1.547 31.828 30.300 -0.031 0.000 1.128 41 R HN 0.100 nan 8.270 nan 0.000 0.448 42 A N 2.698 125.537 122.820 0.032 0.000 2.316 42 A HA 0.378 4.698 4.320 0.000 0.000 0.284 42 A C -0.863 176.781 177.584 0.100 0.000 1.115 42 A CA -0.214 51.886 52.037 0.104 0.000 0.812 42 A CB 0.523 19.557 19.000 0.058 0.000 1.064 42 A HN 0.780 nan 8.150 nan 0.000 0.489 43 H N 0.292 119.380 119.070 0.030 0.000 3.096 43 H HA 0.547 5.103 4.556 0.000 0.000 0.335 43 H C 0.013 175.354 175.328 0.023 0.000 0.990 43 H CA 0.274 56.301 56.048 -0.034 0.000 1.393 43 H CB 0.948 30.663 29.762 -0.078 0.000 1.742 43 H HN 0.893 nan 8.280 nan 0.000 0.501 44 G N 2.476 111.003 108.800 -0.455 0.000 2.521 44 G HA2 0.468 4.428 3.960 0.000 0.000 0.323 44 G HA3 0.468 4.428 3.960 0.000 0.000 0.323 44 G C -1.122 173.517 174.900 -0.434 0.000 1.211 44 G CA -0.712 44.195 45.100 -0.322 0.000 0.979 44 G HN 0.533 nan 8.290 nan 0.000 0.490 45 Q N 0.760 120.441 119.800 -0.198 0.000 2.309 45 Q HA 0.170 4.511 4.340 0.000 0.000 0.270 45 Q C -0.958 175.021 176.000 -0.034 0.000 1.023 45 Q CA -0.613 55.121 55.803 -0.114 0.000 0.758 45 Q CB 2.250 30.960 28.738 -0.048 0.000 1.247 45 Q HN 0.760 nan 8.270 nan 0.000 0.455 46 D N 3.184 123.574 120.400 -0.017 0.000 2.531 46 D HA -0.055 4.586 4.640 0.000 0.000 0.239 46 D C 0.909 177.273 176.300 0.106 0.000 1.144 46 D CA 0.192 54.208 54.000 0.027 0.000 0.869 46 D CB 0.927 41.747 40.800 0.033 0.000 1.160 46 D HN 0.566 nan 8.370 nan 0.000 0.484 47 L N 3.510 124.814 121.223 0.135 0.000 2.450 47 L HA -0.089 4.251 4.340 0.000 0.000 0.224 47 L C 2.293 179.394 176.870 0.385 0.000 1.149 47 L CA 0.956 55.945 54.840 0.249 0.000 0.816 47 L CB -0.160 41.986 42.059 0.146 0.000 0.932 47 L HN 0.512 nan 8.230 nan 0.000 0.449 48 G N -0.971 107.988 108.800 0.264 0.000 3.042 48 G HA2 -0.009 3.951 3.960 0.000 0.000 0.212 48 G HA3 -0.009 3.951 3.960 0.000 0.000 0.212 48 G C 0.689 175.703 174.900 0.191 0.000 1.166 48 G CA 0.522 45.775 45.100 0.255 0.000 0.767 48 G HN 0.369 nan 8.290 nan 0.000 0.546 49 T N -3.598 111.058 114.554 0.170 0.000 2.940 49 T HA 0.635 4.985 4.350 0.000 0.000 0.288 49 T C 1.509 176.288 174.700 0.133 0.000 1.033 49 T CA 0.161 62.339 62.100 0.129 0.000 1.033 49 T CB 1.974 70.904 68.868 0.103 0.000 1.079 49 T HN 0.097 nan 8.240 nan 0.000 0.496 50 A N 1.169 124.055 122.820 0.110 0.000 2.024 50 A HA 0.146 4.466 4.320 0.000 0.000 0.220 50 A C 2.372 180.062 177.584 0.176 0.000 1.164 50 A CA 1.759 53.872 52.037 0.128 0.000 0.643 50 A CB -1.617 17.473 19.000 0.150 0.000 0.806 50 A HN 1.183 nan 8.150 nan 0.000 0.451 51 G N -0.039 108.849 108.800 0.146 0.000 2.479 51 G HA2 -0.164 3.796 3.960 0.000 0.000 0.220 51 G HA3 -0.164 3.796 3.960 0.000 0.000 0.220 51 G C 1.603 176.587 174.900 0.141 0.000 1.115 51 G CA 1.449 46.629 45.100 0.134 0.000 0.757 51 G HN 0.921 nan 8.290 nan 0.000 0.560 52 S N -2.071 113.735 115.700 0.177 0.000 2.605 52 S HA 0.200 4.670 4.470 0.000 0.000 0.217 52 S C 0.548 175.346 174.600 0.331 0.000 0.958 52 S CA -0.247 58.083 58.200 0.217 0.000 0.919 52 S CB -0.177 63.183 63.200 0.267 0.000 0.780 52 S HN 0.179 nan 8.310 nan 0.000 0.507 53 c N 2.474 121.251 118.600 0.295 0.000 2.362 53 c HA 0.706 5.276 4.570 0.000 0.000 0.309 53 c C -0.843 173.467 174.090 0.366 0.000 1.110 53 c CA -0.991 55.536 56.329 0.329 0.000 1.485 53 c CB -1.127 41.508 42.510 0.208 0.000 1.949 53 c HN 0.511 nan 8.230 nan 0.000 0.419 54 L N 6.010 127.493 121.223 0.434 0.000 2.307 54 L HA 0.544 4.884 4.340 0.000 0.000 0.282 54 L C 1.541 178.675 176.870 0.439 0.000 1.051 54 L CA 0.232 55.324 54.840 0.419 0.000 0.804 54 L CB 0.915 43.262 42.059 0.480 0.000 1.197 54 L HN 0.618 nan 8.230 nan 0.000 0.431 55 R N 1.242 121.925 120.500 0.304 0.000 2.096 55 R HA -0.032 4.308 4.340 0.000 0.000 0.235 55 R C -0.155 176.372 176.300 0.378 0.000 1.127 55 R CA 1.178 57.433 56.100 0.257 0.000 0.968 55 R CB -0.044 30.325 30.300 0.115 0.000 0.861 55 R HN 0.477 nan 8.270 nan 0.000 0.440 56 K N 0.407 121.027 120.400 0.367 0.000 2.324 56 K HA 0.221 4.541 4.320 0.000 0.000 0.253 56 K C -1.222 175.533 176.600 0.259 0.000 0.932 56 K CA -0.714 55.766 56.287 0.321 0.000 0.799 56 K CB 2.033 34.636 32.500 0.172 0.000 1.154 56 K HN -0.161 nan 8.250 nan 0.000 0.425 57 F N 1.122 120.938 119.950 -0.223 0.000 2.403 57 F HA 0.553 5.080 4.527 0.000 0.000 0.326 57 F C -0.156 175.462 175.800 -0.303 0.000 1.081 57 F CA 0.060 57.714 58.000 -0.577 0.000 1.041 57 F CB 1.630 39.779 39.000 -1.420 0.000 1.234 57 F HN 0.488 nan 8.300 nan 0.000 0.503 58 S N 1.335 116.066 115.700 -1.615 0.000 2.606 58 S HA 0.176 4.646 4.470 0.000 0.000 0.290 58 S C 0.226 174.218 174.600 -1.014 0.000 1.103 58 S CA -0.107 57.533 58.200 -0.933 0.000 0.870 58 S CB 0.595 63.639 63.200 -0.259 0.000 1.077 58 S HN 1.008 nan 8.310 nan 0.000 0.448 59 T N 0.885 115.106 114.554 -0.555 0.000 3.007 59 T HA 0.119 4.469 4.350 0.000 0.000 0.270 59 T C 0.630 175.206 174.700 -0.206 0.000 1.107 59 T CA 0.956 62.896 62.100 -0.268 0.000 1.118 59 T CB -0.263 68.528 68.868 -0.128 0.000 0.889 59 T HN 0.453 nan 8.240 nan 0.000 0.506 60 M N 2.602 122.055 119.600 -0.244 0.000 1.949 60 M HA 0.392 4.872 4.480 0.000 0.000 0.234 60 M C -2.620 173.588 176.300 -0.153 0.000 0.855 60 M CA -3.081 52.009 55.300 -0.351 0.000 0.800 60 M CB 1.957 34.227 32.600 -0.551 0.000 1.697 60 M HN -0.225 nan 8.290 nan 0.000 0.357 61 P HA 0.133 nan 4.420 nan 0.000 0.245 61 P C -0.561 176.896 177.300 0.261 0.000 1.212 61 P CA 0.480 63.674 63.100 0.157 0.000 0.774 61 P CB -0.351 31.505 31.700 0.260 0.000 0.999 62 F N -0.023 120.053 119.950 0.210 0.000 2.650 62 F HA 0.729 5.256 4.527 0.000 0.000 0.320 62 F C -1.189 174.787 175.800 0.293 0.000 1.091 62 F CA -1.932 56.192 58.000 0.208 0.000 0.962 62 F CB 0.501 39.591 39.000 0.149 0.000 1.363 62 F HN -0.297 nan 8.300 nan 0.000 0.482 63 L N 0.324 121.832 121.223 0.475 0.000 2.341 63 L HA 0.920 5.260 4.340 0.000 0.000 0.254 63 L C -1.197 175.915 176.870 0.402 0.000 1.040 63 L CA -1.425 53.626 54.840 0.351 0.000 0.837 63 L CB 1.638 43.849 42.059 0.254 0.000 1.425 63 L HN 0.858 nan 8.230 nan 0.000 0.414 64 F N -1.634 118.442 119.950 0.209 0.000 2.588 64 F HA 0.941 5.468 4.527 0.000 0.000 0.314 64 F C -0.866 174.994 175.800 0.100 0.000 1.069 64 F CA -1.259 56.832 58.000 0.152 0.000 0.931 64 F CB 1.371 40.459 39.000 0.147 0.000 1.260 64 F HN 0.700 nan 8.300 nan 0.000 0.465 65 c N 2.307 121.086 118.600 0.297 0.000 2.707 65 c HA 0.734 5.304 4.570 0.000 0.000 0.313 65 c C -0.526 173.699 174.090 0.226 0.000 1.209 65 c CA -0.694 55.735 56.329 0.166 0.000 1.635 65 c CB 1.494 44.057 42.510 0.089 0.000 2.206 65 c HN 0.996 nan 8.230 nan 0.000 0.485 66 N N -0.121 118.676 118.700 0.161 0.000 2.525 66 N HA 0.515 5.255 4.740 0.000 0.000 0.288 66 N C 0.275 175.831 175.510 0.077 0.000 1.242 66 N CA -1.059 52.071 53.050 0.133 0.000 0.905 66 N CB 0.183 38.754 38.487 0.140 0.000 1.258 66 N HN 0.585 nan 8.380 nan 0.000 0.551 67 I N -3.214 117.391 120.570 0.058 0.000 3.010 67 I HA 0.059 4.230 4.170 0.000 0.000 0.271 67 I C 0.261 176.398 176.117 0.033 0.000 1.293 67 I CA 0.849 62.172 61.300 0.039 0.000 1.452 67 I CB -0.895 37.123 38.000 0.029 0.000 1.082 67 I HN 0.366 nan 8.210 nan 0.000 0.484 68 N N 2.075 120.798 118.700 0.037 0.000 2.314 68 N HA 0.007 4.747 4.740 0.000 0.000 0.200 68 N C -0.211 175.313 175.510 0.024 0.000 1.135 68 N CA 0.161 53.228 53.050 0.028 0.000 0.835 68 N CB -0.428 38.076 38.487 0.030 0.000 0.989 68 N HN 0.414 nan 8.380 nan 0.000 0.478 69 N N 0.083 118.799 118.700 0.027 0.000 2.758 69 N HA -0.143 4.597 4.740 0.000 0.000 0.248 69 N C -1.195 174.323 175.510 0.012 0.000 1.076 69 N CA 0.442 53.504 53.050 0.019 0.000 0.696 69 N CB -1.308 37.187 38.487 0.013 0.000 0.979 69 N HN -0.005 nan 8.380 nan 0.000 0.550 70 V N 0.631 120.555 119.914 0.017 0.000 2.531 70 V HA 0.409 4.529 4.120 0.000 0.000 0.301 70 V C 0.414 176.494 176.094 -0.023 0.000 1.034 70 V CA -0.669 61.630 62.300 -0.002 0.000 0.865 70 V CB 2.274 34.101 31.823 0.006 0.000 0.995 70 V HN 0.293 nan 8.190 nan 0.000 0.424 71 c N 4.131 122.694 118.600 -0.062 0.000 2.435 71 c HA 0.603 5.173 4.570 0.000 0.000 0.333 71 c C 0.049 173.999 174.090 -0.234 0.000 1.202 71 c CA -0.889 55.360 56.329 -0.134 0.000 1.830 71 c CB 1.217 43.684 42.510 -0.072 0.000 2.326 71 c HN 0.840 nan 8.230 nan 0.000 0.507 72 N N 1.199 119.589 118.700 -0.516 0.000 2.346 72 N HA 0.473 5.213 4.740 0.000 0.000 0.289 72 N C -1.555 173.717 175.510 -0.397 0.000 1.027 72 N CA -0.269 52.471 53.050 -0.517 0.000 0.864 72 N CB 1.953 39.985 38.487 -0.757 0.000 1.370 72 N HN 0.681 nan 8.380 nan 0.000 0.481 73 F N 2.113 121.893 119.950 -0.282 0.000 2.444 73 F HA 0.496 5.023 4.527 0.000 0.000 0.342 73 F C 0.759 176.465 175.800 -0.156 0.000 1.121 73 F CA -0.599 57.283 58.000 -0.196 0.000 0.997 73 F CB 1.050 39.965 39.000 -0.142 0.000 1.130 73 F HN 0.689 nan 8.300 nan 0.000 0.454 74 A N 3.680 125.931 122.820 -0.947 0.000 2.704 74 A HA -0.229 4.091 4.320 0.000 0.000 0.299 74 A C 0.608 177.977 177.584 -0.358 0.000 1.507 74 A CA 1.286 52.864 52.037 -0.764 0.000 0.776 74 A CB -2.241 16.124 19.000 -1.060 0.000 1.027 74 A HN 0.774 nan 8.150 nan 0.000 0.475 75 S N -1.735 113.838 115.700 -0.211 0.000 2.741 75 S HA 0.430 4.900 4.470 0.000 0.000 0.247 75 S C 0.575 175.177 174.600 0.004 0.000 1.050 75 S CA 0.319 58.459 58.200 -0.098 0.000 1.025 75 S CB 0.347 63.491 63.200 -0.092 0.000 0.897 75 S HN 0.808 nan 8.310 nan 0.000 0.508 76 R N 1.162 121.675 120.500 0.021 0.000 2.892 76 R HA 0.392 4.732 4.340 0.000 0.000 0.093 76 R C -1.105 175.183 176.300 -0.019 0.000 0.584 76 R CA -0.406 55.731 56.100 0.063 0.000 0.395 76 R CB 0.341 30.758 30.300 0.195 0.000 0.346 76 R HN 0.142 nan 8.270 nan 0.000 0.322 77 N N 0.703 119.394 118.700 -0.015 0.000 2.664 77 N HA 0.189 4.929 4.740 0.000 0.000 0.287 77 N C -1.760 173.689 175.510 -0.102 0.000 1.869 77 N CA -0.201 52.788 53.050 -0.101 0.000 0.832 77 N CB 0.819 39.253 38.487 -0.090 0.000 1.293 77 N HN 0.236 nan 8.380 nan 0.000 0.498 78 D N 0.100 120.470 120.400 -0.051 0.000 2.387 78 D HA 0.337 4.977 4.640 0.000 0.000 0.255 78 D C -0.517 175.790 176.300 0.012 0.000 1.081 78 D CA 0.301 54.374 54.000 0.122 0.000 0.994 78 D CB 1.013 41.984 40.800 0.285 0.000 1.127 78 D HN 0.093 nan 8.370 nan 0.000 0.513 79 Y N -0.777 119.599 120.300 0.126 0.000 2.602 79 Y HA 0.504 5.054 4.550 0.000 0.000 0.342 79 Y C 0.243 176.110 175.900 -0.055 0.000 1.029 79 Y CA -1.085 56.977 58.100 -0.065 0.000 1.080 79 Y CB 1.701 40.055 38.460 -0.178 0.000 1.284 79 Y HN 0.224 nan 8.280 nan 0.000 0.485 80 S N -0.010 115.604 115.700 -0.144 0.000 2.548 80 S HA 0.738 5.208 4.470 0.000 0.000 0.276 80 S C -2.002 172.329 174.600 -0.449 0.000 1.129 80 S CA -0.830 57.279 58.200 -0.152 0.000 0.931 80 S CB 0.835 64.078 63.200 0.072 0.000 1.068 80 S HN 0.493 nan 8.310 nan 0.000 0.480 81 Y N 0.912 120.957 120.300 -0.426 0.000 2.376 81 Y HA 0.684 5.234 4.550 0.000 0.000 0.340 81 Y C -0.933 174.784 175.900 -0.306 0.000 0.965 81 Y CA -0.563 57.370 58.100 -0.278 0.000 1.078 81 Y CB 1.441 39.526 38.460 -0.624 0.000 1.193 81 Y HN 0.774 nan 8.280 nan 0.000 0.452 82 W N 3.357 124.798 121.300 0.234 0.000 2.844 82 W HA 0.587 5.248 4.660 0.000 0.000 0.340 82 W C -1.177 175.488 176.519 0.244 0.000 1.093 82 W CA -0.981 56.507 57.345 0.238 0.000 1.212 82 W CB 0.924 30.561 29.460 0.294 0.000 1.422 82 W HN 0.203 nan 8.180 nan 0.000 0.515 83 L N 2.868 124.337 121.223 0.409 0.000 2.485 83 L HA 0.275 4.615 4.340 0.000 0.000 0.275 83 L C 0.720 177.777 176.870 0.311 0.000 1.207 83 L CA 0.590 55.602 54.840 0.287 0.000 0.855 83 L CB 0.155 42.297 42.059 0.139 0.000 1.114 83 L HN 0.523 nan 8.230 nan 0.000 0.485 84 S N 1.190 117.049 115.700 0.266 0.000 2.726 84 S HA 0.869 5.339 4.470 0.000 0.000 0.308 84 S C -0.062 174.648 174.600 0.184 0.000 1.115 84 S CA -0.141 58.210 58.200 0.251 0.000 0.965 84 S CB 1.581 64.975 63.200 0.324 0.000 1.145 84 S HN 0.765 nan 8.310 nan 0.000 0.532 85 T N -2.270 112.379 114.554 0.159 0.000 2.910 85 T HA 0.584 4.935 4.350 0.000 0.000 0.279 85 T C -2.122 172.608 174.700 0.050 0.000 0.989 85 T CA -1.829 60.312 62.100 0.068 0.000 0.968 85 T CB 0.781 69.647 68.868 -0.003 0.000 1.135 85 T HN 0.500 nan 8.240 nan 0.000 0.562 86 P HA 0.142 nan 4.420 nan 0.000 0.245 86 P C 0.163 177.417 177.300 -0.077 0.000 1.212 86 P CA 0.062 63.142 63.100 -0.034 0.000 0.774 86 P CB -0.116 31.561 31.700 -0.039 0.000 0.999 87 E N 3.462 123.571 120.200 -0.152 0.000 2.558 87 E HA 0.029 4.379 4.350 0.000 0.000 0.255 87 E C -1.822 174.687 176.600 -0.152 0.000 0.968 87 E CA -1.668 54.535 56.400 -0.329 0.000 0.939 87 E CB -0.101 29.074 29.700 -0.875 0.000 0.921 87 E HN 0.240 nan 8.360 nan 0.000 0.477 88 P HA 0.017 nan 4.420 nan 0.000 0.274 88 P C -0.294 177.132 177.300 0.210 0.000 1.231 88 P CA -0.248 62.867 63.100 0.025 0.000 0.790 88 P CB 0.659 32.350 31.700 -0.016 0.000 0.951 89 M N 2.445 122.147 119.600 0.170 0.000 2.245 89 M HA 0.144 4.624 4.480 0.000 0.000 0.344 89 M C -1.843 174.545 176.300 0.146 0.000 1.170 89 M CA -1.181 54.243 55.300 0.207 0.000 1.135 89 M CB -0.203 32.438 32.600 0.068 0.000 1.574 89 M HN 0.238 nan 8.290 nan 0.000 0.452 90 P HA 0.035 nan 4.420 nan 0.000 0.267 90 P C 0.474 177.801 177.300 0.045 0.000 1.200 90 P CA 0.187 63.344 63.100 0.095 0.000 0.772 90 P CB 0.500 32.245 31.700 0.075 0.000 0.855 91 M N 1.144 120.763 119.600 0.032 0.000 2.144 91 M HA -0.205 4.275 4.480 0.000 0.000 0.260 91 M C 1.919 178.225 176.300 0.009 0.000 1.067 91 M CA 2.365 57.674 55.300 0.015 0.000 1.095 91 M CB -0.846 31.760 32.600 0.011 0.000 1.365 91 M HN 0.464 nan 8.290 nan 0.000 0.406 92 S N 0.068 115.773 115.700 0.010 0.000 2.419 92 S HA -0.109 4.361 4.470 0.000 0.000 0.233 92 S C 1.395 175.992 174.600 -0.005 0.000 1.016 92 S CA 1.123 59.325 58.200 0.003 0.000 0.974 92 S CB -0.444 62.758 63.200 0.002 0.000 0.786 92 S HN 0.640 nan 8.310 nan 0.000 0.492 93 M N -0.876 118.719 119.600 -0.007 0.000 2.908 93 M HA -0.196 4.284 4.480 0.000 0.000 0.191 93 M C 0.381 176.653 176.300 -0.047 0.000 0.619 93 M CA 0.550 55.835 55.300 -0.025 0.000 0.709 93 M CB -2.240 30.347 32.600 -0.022 0.000 2.554 93 M HN 0.607 nan 8.290 nan 0.000 0.356 94 A N 0.049 122.848 122.820 -0.035 0.000 2.271 94 A HA 0.737 5.057 4.320 0.000 0.000 0.288 94 A C -2.238 175.309 177.584 -0.061 0.000 1.094 94 A CA -1.146 50.868 52.037 -0.038 0.000 0.828 94 A CB 0.125 19.114 19.000 -0.018 0.000 1.091 94 A HN 0.077 nan 8.150 nan 0.000 0.493 95 P HA 0.190 nan 4.420 nan 0.000 0.265 95 P C -0.846 176.409 177.300 -0.075 0.000 1.193 95 P CA 0.354 63.423 63.100 -0.052 0.000 0.765 95 P CB 0.171 31.884 31.700 0.022 0.000 0.823 96 I N 2.494 122.979 120.570 -0.142 0.000 2.440 96 I HA 0.383 4.553 4.170 0.000 0.000 0.294 96 I C 1.029 177.089 176.117 -0.095 0.000 0.995 96 I CA 0.468 61.678 61.300 -0.150 0.000 1.306 96 I CB 0.978 38.781 38.000 -0.329 0.000 1.407 96 I HN 0.366 nan 8.210 nan 0.000 0.501 97 T N 1.317 115.839 114.554 -0.053 0.000 2.901 97 T HA 0.806 5.156 4.350 0.000 0.000 0.293 97 T C 0.408 175.096 174.700 -0.019 0.000 1.084 97 T CA -0.293 61.788 62.100 -0.031 0.000 1.008 97 T CB 1.337 70.194 68.868 -0.019 0.000 1.170 97 T HN 1.165 nan 8.240 nan 0.000 0.509 98 G N 1.380 110.173 108.800 -0.010 0.000 2.614 98 G HA2 -0.305 3.655 3.960 0.000 0.000 0.303 98 G HA3 -0.305 3.655 3.960 0.000 0.000 0.303 98 G C 0.809 175.702 174.900 -0.012 0.000 1.270 98 G CA 0.713 45.810 45.100 -0.005 0.000 0.988 98 G HN 0.849 nan 8.290 nan 0.000 0.551 99 E N 1.209 121.404 120.200 -0.009 0.000 2.209 99 E HA -0.102 4.248 4.350 0.000 0.000 0.196 99 E C 2.386 178.984 176.600 -0.003 0.000 0.993 99 E CA 1.131 57.522 56.400 -0.014 0.000 0.819 99 E CB -0.352 29.344 29.700 -0.007 0.000 0.745 99 E HN 0.495 nan 8.360 nan 0.000 0.477 100 N N 0.626 119.338 118.700 0.020 0.000 2.519 100 N HA -0.095 4.645 4.740 0.000 0.000 0.186 100 N C 1.833 177.429 175.510 0.143 0.000 1.062 100 N CA 0.513 53.609 53.050 0.077 0.000 0.910 100 N CB -0.039 38.493 38.487 0.074 0.000 0.958 100 N HN 0.315 nan 8.380 nan 0.000 0.445 101 I N 0.618 121.205 120.570 0.029 0.000 2.406 101 I HA -0.157 4.013 4.170 0.000 0.000 0.249 101 I C 2.540 178.638 176.117 -0.031 0.000 1.122 101 I CA 0.369 61.657 61.300 -0.020 0.000 1.431 101 I CB -0.111 37.799 38.000 -0.151 0.000 1.087 101 I HN 0.005 nan 8.210 nan 0.000 0.424 102 R N 1.969 122.395 120.500 -0.125 0.000 2.134 102 R HA -0.198 4.142 4.340 0.000 0.000 0.248 102 R C -0.722 175.524 176.300 -0.090 0.000 1.143 102 R CA 2.146 58.142 56.100 -0.174 0.000 0.957 102 R CB -1.417 28.817 30.300 -0.110 0.000 0.867 102 R HN 0.207 nan 8.270 nan 0.000 0.441 103 P HA -0.067 nan 4.420 nan 0.000 0.230 103 P C 0.166 177.314 177.300 -0.254 0.000 1.158 103 P CA 1.084 64.081 63.100 -0.171 0.000 0.769 103 P CB 0.046 31.586 31.700 -0.267 0.000 0.807 104 F N -1.546 118.350 119.950 -0.090 0.000 2.746 104 F HA 0.201 4.728 4.527 0.000 0.000 0.297 104 F C 1.170 176.939 175.800 -0.052 0.000 1.113 104 F CA -0.104 57.868 58.000 -0.047 0.000 1.367 104 F CB -0.317 38.652 39.000 -0.052 0.000 1.111 104 F HN -0.235 nan 8.300 nan 0.000 0.590 105 I N -0.217 120.368 120.570 0.024 0.000 2.342 105 I HA 0.132 4.303 4.170 0.000 0.000 0.291 105 I C 0.718 176.907 176.117 0.120 0.000 1.010 105 I CA -0.524 60.779 61.300 0.005 0.000 1.308 105 I CB 1.172 38.967 38.000 -0.340 0.000 1.400 105 I HN -0.153 nan 8.210 nan 0.000 0.488 106 S N 6.242 122.067 115.700 0.209 0.000 2.585 106 S HA 0.357 4.827 4.470 0.000 0.000 0.273 106 S C 0.115 174.860 174.600 0.242 0.000 1.339 106 S CA -0.578 57.747 58.200 0.208 0.000 1.028 106 S CB 0.498 63.837 63.200 0.232 0.000 0.906 106 S HN 0.428 nan 8.310 nan 0.000 0.528 107 R N 1.020 121.609 120.500 0.149 0.000 2.674 107 R HA 0.664 5.004 4.340 0.000 0.000 0.266 107 R C -0.277 176.097 176.300 0.124 0.000 1.016 107 R CA -0.521 55.624 56.100 0.076 0.000 1.062 107 R CB 0.756 31.040 30.300 -0.026 0.000 1.142 107 R HN 0.903 nan 8.270 nan 0.000 0.517 108 c N -2.007 116.643 118.600 0.082 0.000 3.291 108 c HA 0.960 5.530 4.570 0.000 0.000 0.316 108 c C -0.692 173.378 174.090 -0.032 0.000 1.391 108 c CA -1.232 55.080 56.329 -0.029 0.000 1.394 108 c CB 1.491 43.951 42.510 -0.083 0.000 1.744 108 c HN 0.824 nan 8.230 nan 0.000 0.461 109 A N 0.585 123.295 122.820 -0.184 0.000 2.398 109 A HA 0.757 5.077 4.320 0.000 0.000 0.301 109 A C -1.186 176.199 177.584 -0.333 0.000 1.041 109 A CA -0.387 51.460 52.037 -0.317 0.000 0.711 109 A CB 1.242 20.068 19.000 -0.290 0.000 1.240 109 A HN 1.377 nan 8.150 nan 0.000 0.420 110 V N 1.948 121.573 119.914 -0.481 0.000 2.350 110 V HA 0.371 4.491 4.120 0.000 0.000 0.276 110 V C -0.198 175.667 176.094 -0.381 0.000 1.028 110 V CA -0.365 61.652 62.300 -0.472 0.000 0.860 110 V CB 0.409 31.706 31.823 -0.876 0.000 0.990 110 V HN 0.991 nan 8.190 nan 0.000 0.453 111 c N 3.723 122.211 118.600 -0.188 0.000 2.529 111 c HA 0.589 5.159 4.570 0.000 0.000 0.329 111 c C 0.200 174.268 174.090 -0.038 0.000 1.194 111 c CA -1.002 55.264 56.329 -0.105 0.000 1.779 111 c CB 1.336 43.823 42.510 -0.039 0.000 2.322 111 c HN 0.886 nan 8.230 nan 0.000 0.500 112 E N 1.034 121.225 120.200 -0.014 0.000 2.156 112 E HA 0.599 4.949 4.350 0.000 0.000 0.279 112 E C -0.591 176.039 176.600 0.050 0.000 0.965 112 E CA -0.129 56.290 56.400 0.031 0.000 0.789 112 E CB 1.177 30.895 29.700 0.031 0.000 1.098 112 E HN 0.869 nan 8.360 nan 0.000 0.397 113 A N 4.763 127.636 122.820 0.089 0.000 2.320 113 A HA 0.499 4.819 4.320 0.000 0.000 0.334 113 A C -2.136 175.490 177.584 0.070 0.000 1.147 113 A CA -1.505 50.565 52.037 0.055 0.000 0.820 113 A CB 0.984 20.000 19.000 0.027 0.000 1.218 113 A HN 0.575 nan 8.150 nan 0.000 0.482 114 P HA 0.166 nan 4.420 nan 0.000 0.229 114 P C 0.209 177.418 177.300 -0.152 0.000 1.160 114 P CA 1.644 64.728 63.100 -0.028 0.000 0.777 114 P CB 0.334 31.996 31.700 -0.063 0.000 0.814 115 A N -2.168 120.409 122.820 -0.406 0.000 2.515 115 A HA 0.650 4.970 4.320 0.000 0.000 0.299 115 A C -0.944 175.879 177.584 -1.268 0.000 1.179 115 A CA -0.651 50.788 52.037 -0.996 0.000 0.656 115 A CB 0.036 18.640 19.000 -0.660 0.000 1.306 115 A HN -0.087 nan 8.150 nan 0.000 0.459 116 M N 0.935 119.705 119.600 -1.384 0.000 2.251 116 M HA 0.392 4.872 4.480 0.000 0.000 0.343 116 M C -0.787 175.391 176.300 -0.204 0.000 1.245 116 M CA 0.734 55.666 55.300 -0.614 0.000 1.061 116 M CB -0.043 32.414 32.600 -0.238 0.000 1.723 116 M HN 0.440 nan 8.290 nan 0.000 0.449 117 V N 7.479 127.414 119.914 0.034 0.000 2.628 117 V HA 0.736 4.856 4.120 0.000 0.000 0.306 117 V C -0.083 176.096 176.094 0.142 0.000 1.045 117 V CA -0.726 61.631 62.300 0.095 0.000 0.905 117 V CB 1.618 33.451 31.823 0.017 0.000 0.997 117 V HN 1.030 nan 8.190 nan 0.000 0.436 118 M N 3.166 122.827 119.600 0.101 0.000 2.721 118 M HA 0.992 5.472 4.480 0.000 0.000 0.271 118 M C -1.356 174.860 176.300 -0.141 0.000 1.259 118 M CA -0.761 54.527 55.300 -0.020 0.000 0.835 118 M CB 2.366 34.910 32.600 -0.094 0.000 1.689 118 M HN 0.618 nan 8.290 nan 0.000 0.470 119 A N 1.298 124.025 122.820 -0.155 0.000 2.365 119 A HA 0.872 5.192 4.320 0.000 0.000 0.318 119 A C -0.738 176.671 177.584 -0.292 0.000 1.091 119 A CA -0.634 51.260 52.037 -0.238 0.000 0.763 119 A CB 1.602 20.501 19.000 -0.169 0.000 1.248 119 A HN 1.411 nan 8.150 nan 0.000 0.442 120 V N -0.164 119.518 119.914 -0.387 0.000 2.823 120 V HA 0.726 4.846 4.120 0.000 0.000 0.312 120 V C -0.767 175.050 176.094 -0.463 0.000 1.072 120 V CA -0.742 61.363 62.300 -0.325 0.000 0.937 120 V CB 1.736 33.416 31.823 -0.240 0.000 1.013 120 V HN 0.889 nan 8.190 nan 0.000 0.430 121 H N 2.399 121.451 119.070 -0.030 0.000 2.572 121 H HA 0.460 5.016 4.556 0.000 0.000 0.359 121 H C 0.646 175.969 175.328 -0.008 0.000 1.134 121 H CA 0.137 56.187 56.048 0.004 0.000 1.187 121 H CB 2.467 32.249 29.762 0.034 0.000 1.597 121 H HN 0.898 nan 8.280 nan 0.000 0.524 122 S N 1.446 117.206 115.700 0.101 0.000 2.439 122 S HA -0.082 4.388 4.470 0.000 0.000 0.224 122 S C 0.640 175.274 174.600 0.056 0.000 1.029 122 S CA 0.225 58.454 58.200 0.048 0.000 0.946 122 S CB 0.208 63.417 63.200 0.016 0.000 0.797 122 S HN 0.746 nan 8.310 nan 0.000 0.504 123 Q N 1.094 120.947 119.800 0.087 0.000 2.503 123 Q HA -0.147 4.193 4.340 0.000 0.000 0.267 123 Q C -0.093 175.930 176.000 0.039 0.000 1.030 123 Q CA 0.969 56.811 55.803 0.065 0.000 1.041 123 Q CB -2.554 26.209 28.738 0.041 0.000 1.406 123 Q HN 0.923 nan 8.270 nan 0.000 0.524 124 T N -3.785 110.788 114.554 0.032 0.000 2.787 124 T HA 0.655 5.005 4.350 0.000 0.000 0.297 124 T C 0.830 175.527 174.700 -0.005 0.000 1.221 124 T CA -0.454 61.648 62.100 0.005 0.000 1.006 124 T CB 0.902 69.766 68.868 -0.006 0.000 1.328 124 T HN 0.298 nan 8.240 nan 0.000 0.509 125 I N -1.875 118.675 120.570 -0.032 0.000 3.291 125 I HA 0.171 4.341 4.170 0.000 0.000 0.279 125 I C 0.293 176.381 176.117 -0.048 0.000 1.294 125 I CA -0.057 61.215 61.300 -0.047 0.000 1.428 125 I CB -0.318 37.635 38.000 -0.078 0.000 1.070 125 I HN 0.321 nan 8.210 nan 0.000 0.478 126 Q N 1.716 121.494 119.800 -0.037 0.000 2.259 126 Q HA 0.410 4.750 4.340 0.000 0.000 0.246 126 Q C -0.475 175.501 176.000 -0.040 0.000 0.920 126 Q CA -0.701 55.080 55.803 -0.037 0.000 0.895 126 Q CB 2.305 31.026 28.738 -0.028 0.000 1.220 126 Q HN 0.199 nan 8.270 nan 0.000 0.439 127 I N 4.586 125.129 120.570 -0.045 0.000 2.471 127 I HA 0.079 4.249 4.170 0.000 0.000 0.286 127 I C -1.827 174.265 176.117 -0.042 0.000 1.079 127 I CA -1.500 59.770 61.300 -0.050 0.000 1.398 127 I CB 0.078 38.050 38.000 -0.047 0.000 1.403 127 I HN 0.278 nan 8.210 nan 0.000 0.530 128 P HA 0.102 nan 4.420 nan 0.000 0.276 128 P C -0.949 176.313 177.300 -0.063 0.000 1.230 128 P CA -0.506 62.562 63.100 -0.053 0.000 0.776 128 P CB 0.597 32.260 31.700 -0.063 0.000 0.888 129 Q N 1.150 120.917 119.800 -0.054 0.000 2.340 129 Q HA 0.211 4.551 4.340 0.000 0.000 0.249 129 Q C 0.053 176.009 176.000 -0.074 0.000 0.957 129 Q CA -0.348 55.425 55.803 -0.050 0.000 0.882 129 Q CB 0.612 29.329 28.738 -0.035 0.000 1.235 129 Q HN 0.515 nan 8.270 nan 0.000 0.439 130 c N 2.967 121.532 118.600 -0.059 0.000 2.689 130 c HA 0.209 4.780 4.570 0.000 0.000 0.409 130 c C -1.724 172.315 174.090 -0.085 0.000 1.293 130 c CA -0.946 55.337 56.329 -0.075 0.000 2.136 130 c CB -0.678 41.839 42.510 0.012 0.000 2.719 130 c HN 0.651 nan 8.230 nan 0.000 0.644 131 P HA 0.120 nan 4.420 nan 0.000 0.269 131 P C -0.311 177.011 177.300 0.037 0.000 1.215 131 P CA 0.188 63.166 63.100 -0.204 0.000 0.780 131 P CB 0.203 31.556 31.700 -0.578 0.000 0.898 132 T N 2.042 116.633 114.554 0.060 0.000 2.866 132 T HA 0.267 4.617 4.350 0.000 0.000 0.293 132 T C 1.391 176.234 174.700 0.237 0.000 1.005 132 T CA 1.509 63.677 62.100 0.113 0.000 1.162 132 T CB -0.561 68.348 68.868 0.069 0.000 0.968 132 T HN 0.843 nan 8.240 nan 0.000 0.530 133 G N 2.126 111.031 108.800 0.176 0.000 2.175 133 G HA2 -0.197 3.764 3.960 0.000 0.000 0.244 133 G HA3 -0.197 3.764 3.960 0.000 0.000 0.244 133 G C -0.268 174.674 174.900 0.071 0.000 0.982 133 G CA -0.520 44.648 45.100 0.114 0.000 0.641 133 G HN 0.646 nan 8.290 nan 0.000 0.527 134 W N 0.857 122.123 121.300 -0.057 0.000 2.666 134 W HA 0.785 5.445 4.660 0.000 0.000 0.334 134 W C 0.269 176.747 176.519 -0.070 0.000 1.051 134 W CA -0.654 56.647 57.345 -0.073 0.000 1.224 134 W CB 1.875 31.285 29.460 -0.083 0.000 1.405 134 W HN 0.107 nan 8.180 nan 0.000 0.513 135 S N 0.945 116.712 115.700 0.112 0.000 2.578 135 S HA 0.467 4.938 4.470 0.000 0.000 0.301 135 S C -0.268 174.355 174.600 0.039 0.000 1.091 135 S CA -0.706 57.524 58.200 0.050 0.000 1.032 135 S CB 1.673 64.873 63.200 -0.000 0.000 1.064 135 S HN 0.360 nan 8.310 nan 0.000 0.508 136 S N 1.430 117.140 115.700 0.017 0.000 2.565 136 S HA 0.359 4.829 4.470 0.000 0.000 0.276 136 S C 0.763 175.359 174.600 -0.006 0.000 1.326 136 S CA -0.534 57.660 58.200 -0.010 0.000 1.045 136 S CB -0.042 63.160 63.200 0.002 0.000 0.918 136 S HN 0.631 nan 8.310 nan 0.000 0.505 137 L N 2.525 123.713 121.223 -0.059 0.000 2.445 137 L HA 0.434 4.775 4.340 0.000 0.000 0.207 137 L C 0.005 177.012 176.870 0.229 0.000 1.053 137 L CA -0.125 54.727 54.840 0.020 0.000 0.841 137 L CB 0.149 42.123 42.059 -0.141 0.000 1.074 137 L HN 0.870 nan 8.230 nan 0.000 0.479 138 W N -1.242 120.080 121.300 0.037 0.000 2.982 138 W HA 0.624 5.284 4.660 0.000 0.000 0.344 138 W C -1.951 174.587 176.519 0.031 0.000 1.215 138 W CA -1.090 56.279 57.345 0.040 0.000 1.182 138 W CB 0.354 29.849 29.460 0.058 0.000 1.437 138 W HN -0.384 nan 8.180 nan 0.000 0.570 139 I N 2.181 122.995 120.570 0.407 0.000 2.603 139 I HA 0.900 5.071 4.170 0.000 0.000 0.300 139 I C 0.555 176.857 176.117 0.309 0.000 1.017 139 I CA -0.298 61.141 61.300 0.231 0.000 1.098 139 I CB 0.972 39.030 38.000 0.097 0.000 1.279 139 I HN 0.933 nan 8.210 nan 0.000 0.437 140 G N 3.801 112.709 108.800 0.180 0.000 2.578 140 G HA2 0.513 4.473 3.960 0.000 0.000 0.302 140 G HA3 0.513 4.473 3.960 0.000 0.000 0.302 140 G C -2.240 172.651 174.900 -0.015 0.000 1.243 140 G CA -0.332 44.892 45.100 0.208 0.000 0.843 140 G HN 0.282 nan 8.290 nan 0.000 0.486 141 Y N 0.403 120.936 120.300 0.389 0.000 2.429 141 Y HA 0.567 5.117 4.550 0.000 0.000 0.342 141 Y C 0.603 176.886 175.900 0.639 0.000 1.004 141 Y CA -0.777 57.601 58.100 0.464 0.000 1.075 141 Y CB 2.390 41.133 38.460 0.471 0.000 1.214 141 Y HN 0.282 nan 8.280 nan 0.000 0.455 142 S N 3.721 119.867 115.700 0.742 0.000 2.503 142 S HA 0.075 4.545 4.470 0.000 0.000 0.317 142 S C -0.766 174.260 174.600 0.709 0.000 1.162 142 S CA -0.192 58.409 58.200 0.669 0.000 1.124 142 S CB -0.919 62.549 63.200 0.446 0.000 1.207 142 S HN 0.407 nan 8.310 nan 0.000 0.538 143 F N 4.335 124.484 119.950 0.332 0.000 2.404 143 F HA 0.411 4.938 4.527 0.000 0.000 0.358 143 F C 0.685 176.423 175.800 -0.102 0.000 1.120 143 F CA -0.811 57.095 58.000 -0.157 0.000 1.144 143 F CB 0.918 39.757 39.000 -0.269 0.000 1.133 143 F HN 0.285 nan 8.300 nan 0.000 0.495 144 V N 7.242 126.916 119.914 -0.400 0.000 2.908 144 V HA 0.290 4.410 4.120 0.000 0.000 0.240 144 V C 0.282 176.025 176.094 -0.586 0.000 1.117 144 V CA 1.261 63.326 62.300 -0.392 0.000 1.133 144 V CB 0.255 31.960 31.823 -0.197 0.000 0.857 144 V HN 0.777 nan 8.190 nan 0.000 0.478 145 M N 0.073 119.280 119.600 -0.655 0.000 3.008 145 M HA 0.483 4.963 4.480 0.000 0.000 0.271 145 M C -1.795 174.272 176.300 -0.388 0.000 1.265 145 M CA -0.622 54.273 55.300 -0.676 0.000 0.817 145 M CB 1.768 33.982 32.600 -0.644 0.000 1.638 145 M HN 0.376 nan 8.290 nan 0.000 0.479 146 H N -0.986 117.894 119.070 -0.316 0.000 3.042 146 H HA 0.795 5.351 4.556 0.000 0.000 0.346 146 H C -1.806 173.456 175.328 -0.110 0.000 1.294 146 H CA -0.297 55.753 56.048 0.003 0.000 1.141 146 H CB 1.775 31.421 29.762 -0.194 0.000 1.872 146 H HN 0.989 nan 8.280 nan 0.000 0.541 147 T N -1.533 113.207 114.554 0.311 0.000 2.894 147 T HA 0.601 4.951 4.350 0.000 0.000 0.309 147 T C -0.404 174.457 174.700 0.268 0.000 1.208 147 T CA -0.343 61.837 62.100 0.133 0.000 1.016 147 T CB 2.644 71.608 68.868 0.160 0.000 1.192 147 T HN 0.718 nan 8.240 nan 0.000 0.491 148 S N 0.123 115.900 115.700 0.129 0.000 4.261 148 S HA 0.758 5.229 4.470 0.000 0.000 0.232 148 S C -0.123 174.507 174.600 0.050 0.000 1.122 148 S CA 0.037 58.342 58.200 0.175 0.000 1.487 148 S CB -0.080 63.319 63.200 0.331 0.000 1.550 148 S HN 1.531 nan 8.310 nan 0.000 0.699 149 A N 0.500 123.355 122.820 0.057 0.000 2.566 149 A HA 0.439 4.759 4.320 0.000 0.000 0.245 149 A C 1.406 178.948 177.584 -0.070 0.000 1.056 149 A CA 0.963 52.980 52.037 -0.035 0.000 0.757 149 A CB -1.553 17.359 19.000 -0.147 0.000 0.979 149 A HN 2.096 nan 8.150 nan 0.000 0.508 150 G N 1.279 110.058 108.800 -0.035 0.000 2.166 150 G HA2 0.077 4.037 3.960 0.000 0.000 0.260 150 G HA3 0.077 4.037 3.960 0.000 0.000 0.260 150 G C 1.122 176.000 174.900 -0.037 0.000 0.986 150 G CA 1.216 46.298 45.100 -0.029 0.000 0.683 150 G HN 2.735 nan 8.290 nan 0.000 0.527 151 A N -2.137 120.659 122.820 -0.040 0.000 2.861 151 A HA -0.167 4.153 4.320 0.000 0.000 0.261 151 A C 0.730 178.270 177.584 -0.073 0.000 1.351 151 A CA 2.338 54.352 52.037 -0.038 0.000 0.904 151 A CB -1.384 17.605 19.000 -0.018 0.000 1.076 151 A HN 1.016 nan 8.150 nan 0.000 0.729 152 E N -0.751 119.397 120.200 -0.087 0.000 2.314 152 E HA 0.629 4.979 4.350 0.000 0.000 0.262 152 E C 0.755 177.221 176.600 -0.223 0.000 1.093 152 E CA 0.676 56.998 56.400 -0.129 0.000 0.908 152 E CB 1.481 31.133 29.700 -0.080 0.000 1.091 152 E HN 1.279 nan 8.360 nan 0.000 0.425 153 G N -0.183 108.373 108.800 -0.407 0.000 2.356 153 G HA2 0.395 4.355 3.960 0.000 0.000 0.281 153 G HA3 0.395 4.355 3.960 0.000 0.000 0.281 153 G C -1.031 173.301 174.900 -0.946 0.000 1.246 153 G CA 0.145 44.722 45.100 -0.871 0.000 0.889 153 G HN 0.685 nan 8.290 nan 0.000 0.486 154 S N -2.395 112.535 115.700 -1.283 0.000 2.724 154 S HA 0.947 5.417 4.470 0.000 0.000 0.278 154 S C -0.076 173.850 174.600 -1.124 0.000 1.190 154 S CA 0.453 58.090 58.200 -0.939 0.000 0.860 154 S CB 1.313 64.121 63.200 -0.654 0.000 1.206 154 S HN 2.495 nan 8.310 nan 0.000 0.507 155 G N -0.552 107.856 108.800 -0.654 0.000 2.706 155 G HA2 0.617 4.577 3.960 0.000 0.000 0.307 155 G HA3 0.617 4.577 3.960 0.000 0.000 0.307 155 G C -2.213 172.492 174.900 -0.325 0.000 1.307 155 G CA -0.675 44.092 45.100 -0.556 0.000 0.790 155 G HN 0.631 nan 8.290 nan 0.000 0.503 156 Q N -0.548 119.074 119.800 -0.296 0.000 2.348 156 Q HA 0.689 5.029 4.340 0.000 0.000 0.271 156 Q C -0.213 175.722 176.000 -0.108 0.000 1.067 156 Q CA -0.896 54.816 55.803 -0.151 0.000 0.839 156 Q CB 2.091 30.773 28.738 -0.094 0.000 1.354 156 Q HN 0.875 nan 8.270 nan 0.000 0.447 157 A N 2.054 124.849 122.820 -0.042 0.000 2.409 157 A HA 0.271 4.591 4.320 0.000 0.000 0.262 157 A C 0.939 178.537 177.584 0.023 0.000 1.113 157 A CA -0.299 51.725 52.037 -0.022 0.000 0.790 157 A CB -0.003 18.999 19.000 0.002 0.000 1.046 157 A HN 0.833 nan 8.150 nan 0.000 0.496 158 L N 1.853 123.082 121.223 0.011 0.000 2.450 158 L HA -0.163 4.177 4.340 0.000 0.000 0.224 158 L C 2.293 179.287 176.870 0.205 0.000 1.149 158 L CA 1.333 56.221 54.840 0.080 0.000 0.816 158 L CB -0.173 41.869 42.059 -0.029 0.000 0.932 158 L HN 0.845 nan 8.230 nan 0.000 0.449 159 A N -1.697 121.182 122.820 0.098 0.000 2.348 159 A HA 0.119 4.439 4.320 0.000 0.000 0.224 159 A C 1.042 178.654 177.584 0.047 0.000 1.227 159 A CA -0.028 52.041 52.037 0.054 0.000 0.885 159 A CB 0.120 19.128 19.000 0.014 0.000 0.933 159 A HN 0.218 nan 8.150 nan 0.000 0.506 160 S N -0.002 115.747 115.700 0.083 0.000 2.586 160 S HA 0.419 4.889 4.470 0.000 0.000 0.274 160 S C -1.797 172.874 174.600 0.120 0.000 1.281 160 S CA -1.347 56.908 58.200 0.091 0.000 1.035 160 S CB 1.090 64.347 63.200 0.096 0.000 0.962 160 S HN 0.057 nan 8.310 nan 0.000 0.512 161 P HA 0.006 nan 4.420 nan 0.000 0.219 161 P C 1.393 178.912 177.300 0.365 0.000 1.146 161 P CA 1.048 64.245 63.100 0.162 0.000 0.808 161 P CB -0.166 31.625 31.700 0.152 0.000 0.779 162 G N -0.071 108.915 108.800 0.310 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 1.397 176.492 174.900 0.326 0.000 1.121 162 G CA 0.989 46.285 45.100 0.326 0.000 0.766 162 G HN 0.419 nan 8.290 nan 0.000 0.553 163 S N -1.917 113.960 115.700 0.295 0.000 2.631 163 S HA 0.152 4.622 4.470 0.000 0.000 0.217 163 S C 0.644 175.540 174.600 0.494 0.000 0.958 163 S CA -0.141 58.254 58.200 0.325 0.000 0.920 163 S CB -0.252 63.118 63.200 0.284 0.000 0.776 163 S HN 0.179 nan 8.310 nan 0.000 0.517 164 c N 2.551 121.440 118.600 0.482 0.000 2.647 164 c HA 0.557 5.127 4.570 0.000 0.000 0.273 164 c C -0.177 174.275 174.090 0.603 0.000 1.088 164 c CA -1.145 55.498 56.329 0.523 0.000 1.529 164 c CB -1.382 41.347 42.510 0.366 0.000 1.810 164 c HN 0.626 nan 8.230 nan 0.000 0.422 165 L N 4.941 126.496 121.223 0.554 0.000 2.367 165 L HA 0.264 4.604 4.340 0.000 0.000 0.275 165 L C 1.423 178.564 176.870 0.452 0.000 1.129 165 L CA 0.199 55.293 54.840 0.423 0.000 0.839 165 L CB 1.077 43.322 42.059 0.311 0.000 1.133 165 L HN 0.670 nan 8.230 nan 0.000 0.453 166 E N 1.793 122.150 120.200 0.262 0.000 2.150 166 E HA -0.097 4.253 4.350 0.000 0.000 0.193 166 E C -0.241 176.563 176.600 0.340 0.000 0.985 166 E CA 0.757 57.304 56.400 0.245 0.000 0.814 166 E CB 0.212 29.910 29.700 -0.004 0.000 0.752 166 E HN 0.546 nan 8.360 nan 0.000 0.466 167 E N 0.904 121.251 120.200 0.245 0.000 2.199 167 E HA 0.186 4.536 4.350 0.000 0.000 0.265 167 E C -0.956 175.670 176.600 0.044 0.000 0.882 167 E CA -0.834 55.663 56.400 0.163 0.000 0.759 167 E CB 1.221 30.967 29.700 0.077 0.000 1.148 167 E HN -0.051 nan 8.360 nan 0.000 0.412 168 F N 3.625 123.316 119.950 -0.431 0.000 2.471 168 F HA 0.287 4.814 4.527 0.000 0.000 0.353 168 F C -0.138 175.470 175.800 -0.320 0.000 1.113 168 F CA 0.004 57.622 58.000 -0.636 0.000 1.262 168 F CB 0.573 38.791 39.000 -1.303 0.000 1.146 168 F HN 0.249 nan 8.300 nan 0.000 0.578 169 R N 3.817 123.700 120.500 -1.028 0.000 2.522 169 R HA 0.126 4.466 4.340 0.000 0.000 0.283 169 R C 0.493 176.364 176.300 -0.716 0.000 1.074 169 R CA 0.081 55.831 56.100 -0.582 0.000 0.925 169 R CB 1.463 31.636 30.300 -0.210 0.000 1.205 169 R HN 0.799 nan 8.270 nan 0.000 0.436 170 S N 0.821 116.252 115.700 -0.449 0.000 2.447 170 S HA -0.036 4.434 4.470 0.000 0.000 0.233 170 S C 0.915 175.495 174.600 -0.033 0.000 1.006 170 S CA 0.911 59.002 58.200 -0.182 0.000 0.957 170 S CB 0.228 63.413 63.200 -0.025 0.000 0.773 170 S HN 0.616 nan 8.310 nan 0.000 0.507 171 A N 2.211 124.982 122.820 -0.082 0.000 2.893 171 A HA 0.599 4.919 4.320 0.000 0.000 0.333 171 A C -1.779 175.821 177.584 0.027 0.000 1.152 171 A CA -1.287 50.725 52.037 -0.041 0.000 0.782 171 A CB 0.924 19.843 19.000 -0.136 0.000 1.108 171 A HN 0.326 nan 8.150 nan 0.000 0.469 172 P HA 0.102 nan 4.420 nan 0.000 0.241 172 P C -0.193 177.266 177.300 0.266 0.000 1.191 172 P CA 0.585 63.736 63.100 0.086 0.000 0.771 172 P CB -0.333 31.291 31.700 -0.126 0.000 0.929 173 F N -1.375 118.690 119.950 0.192 0.000 2.626 173 F HA 0.695 5.222 4.527 0.000 0.000 0.311 173 F C -1.182 174.720 175.800 0.171 0.000 1.088 173 F CA -2.179 55.936 58.000 0.192 0.000 0.949 173 F CB 0.915 40.005 39.000 0.150 0.000 1.322 173 F HN -0.320 nan 8.300 nan 0.000 0.461 174 I N 1.422 122.102 120.570 0.185 0.000 2.603 174 I HA 0.405 4.576 4.170 0.000 0.000 0.300 174 I C -0.987 175.206 176.117 0.126 0.000 1.017 174 I CA -0.669 60.506 61.300 -0.207 0.000 1.098 174 I CB 1.944 39.700 38.000 -0.408 0.000 1.279 174 I HN 0.938 nan 8.210 nan 0.000 0.437 175 E N 6.158 126.369 120.200 0.020 0.000 2.197 175 E HA 0.417 4.767 4.350 0.000 0.000 0.281 175 E C -1.668 174.734 176.600 -0.330 0.000 0.995 175 E CA -0.565 55.779 56.400 -0.093 0.000 0.808 175 E CB 1.188 31.019 29.700 0.218 0.000 1.093 175 E HN 0.649 nan 8.360 nan 0.000 0.394 176 c N 3.126 121.417 118.600 -0.516 0.000 2.779 176 c HA 0.592 5.162 4.570 0.000 0.000 0.314 176 c C -0.915 172.727 174.090 -0.746 0.000 1.231 176 c CA -0.701 55.323 56.329 -0.508 0.000 1.652 176 c CB 0.921 43.381 42.510 -0.083 0.000 2.198 176 c HN 0.875 nan 8.230 nan 0.000 0.483 177 H N -0.859 118.123 119.070 -0.146 0.000 2.797 177 H HA 0.470 5.026 4.556 0.000 0.000 0.372 177 H C 1.038 176.226 175.328 -0.233 0.000 1.168 177 H CA -0.049 55.848 56.048 -0.252 0.000 1.163 177 H CB 0.961 30.545 29.762 -0.296 0.000 1.778 177 H HN 0.757 nan 8.280 nan 0.000 0.551 178 G N 0.452 109.154 108.800 -0.163 0.000 2.462 178 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 178 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 178 G C 1.367 176.142 174.900 -0.208 0.000 1.121 178 G CA 0.749 45.694 45.100 -0.259 0.000 0.758 178 G HN 0.718 nan 8.290 nan 0.000 0.559 179 R N -0.096 120.325 120.500 -0.132 0.000 2.280 179 R HA 0.226 4.567 4.340 0.000 0.000 0.207 179 R C 1.626 177.883 176.300 -0.072 0.000 1.043 179 R CA 1.018 57.055 56.100 -0.105 0.000 1.006 179 R CB -0.306 29.936 30.300 -0.097 0.000 0.885 179 R HN 0.498 nan 8.270 nan 0.000 0.467 180 G N 0.691 109.455 108.800 -0.060 0.000 2.179 180 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 180 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 180 G C 0.178 175.073 174.900 -0.008 0.000 0.990 180 G CA 0.162 45.238 45.100 -0.040 0.000 0.646 180 G HN 0.602 nan 8.290 nan 0.000 0.517 181 T N -1.848 112.729 114.554 0.039 0.000 2.943 181 T HA 0.726 5.076 4.350 0.000 0.000 0.284 181 T C 0.022 174.741 174.700 0.032 0.000 1.015 181 T CA -0.212 61.931 62.100 0.072 0.000 1.042 181 T CB 2.765 71.725 68.868 0.154 0.000 1.055 181 T HN 0.804 nan 8.240 nan 0.000 0.500 182 c N 1.947 120.520 118.600 -0.045 0.000 2.994 182 c HA 0.941 5.511 4.570 0.000 0.000 0.305 182 c C -0.356 173.627 174.090 -0.178 0.000 1.251 182 c CA -0.681 55.556 56.329 -0.153 0.000 1.478 182 c CB 1.725 44.115 42.510 -0.200 0.000 1.922 182 c HN 1.152 nan 8.230 nan 0.000 0.472 183 N N -0.720 117.860 118.700 -0.201 0.000 3.355 183 N HA 0.376 5.116 4.740 0.000 0.000 0.238 183 N C -2.203 173.064 175.510 -0.405 0.000 1.466 183 N CA -0.567 52.283 53.050 -0.333 0.000 0.882 183 N CB 0.663 38.938 38.487 -0.354 0.000 1.406 183 N HN 0.622 nan 8.380 nan 0.000 0.500 184 Y N 0.556 120.652 120.300 -0.339 0.000 2.361 184 Y HA 0.529 5.079 4.550 0.000 0.000 0.332 184 Y C -0.451 175.187 175.900 -0.437 0.000 1.101 184 Y CA -0.055 57.916 58.100 -0.216 0.000 1.137 184 Y CB 1.082 39.458 38.460 -0.141 0.000 1.207 184 Y HN 0.333 nan 8.280 nan 0.000 0.463 185 Y N -0.524 119.884 120.300 0.179 0.000 2.536 185 Y HA 0.487 5.037 4.550 0.000 0.000 0.347 185 Y C 0.848 176.816 175.900 0.113 0.000 1.000 185 Y CA -0.996 57.186 58.100 0.136 0.000 1.051 185 Y CB 1.928 40.473 38.460 0.142 0.000 1.259 185 Y HN 0.690 nan 8.280 nan 0.000 0.468 186 A N 1.317 124.272 122.820 0.225 0.000 2.024 186 A HA -0.225 4.095 4.320 0.000 0.000 0.220 186 A C 1.572 179.241 177.584 0.143 0.000 1.164 186 A CA 2.058 54.195 52.037 0.167 0.000 0.643 186 A CB -0.662 18.422 19.000 0.139 0.000 0.806 186 A HN 0.813 nan 8.150 nan 0.000 0.451 187 N N 0.239 118.978 118.700 0.065 0.000 2.383 187 N HA 0.252 4.992 4.740 0.000 0.000 0.192 187 N C 0.281 175.631 175.510 -0.266 0.000 1.141 187 N CA 0.618 53.519 53.050 -0.248 0.000 0.851 187 N CB -0.458 37.909 38.487 -0.200 0.000 0.976 187 N HN 0.298 nan 8.380 nan 0.000 0.465 188 A N 1.042 123.908 122.820 0.077 0.000 2.457 188 A HA 0.267 4.587 4.320 0.000 0.000 0.298 188 A C -0.816 176.988 177.584 0.367 0.000 1.288 188 A CA -0.431 51.729 52.037 0.205 0.000 0.956 188 A CB -0.641 18.385 19.000 0.044 0.000 1.135 188 A HN 0.393 nan 8.150 nan 0.000 0.535 189 Y N 1.915 122.423 120.300 0.346 0.000 2.360 189 Y HA 0.434 4.985 4.550 0.000 0.000 0.337 189 Y C 0.828 176.961 175.900 0.387 0.000 1.039 189 Y CA -0.818 57.420 58.100 0.231 0.000 1.109 189 Y CB 2.077 40.604 38.460 0.111 0.000 1.201 189 Y HN 0.740 nan 8.280 nan 0.000 0.458 190 S N 2.752 118.682 115.700 0.382 0.000 2.473 190 S HA 0.635 5.105 4.470 0.000 0.000 0.307 190 S C -1.234 173.436 174.600 0.117 0.000 1.094 190 S CA -0.715 57.756 58.200 0.453 0.000 1.070 190 S CB 0.698 64.214 63.200 0.527 0.000 1.019 190 S HN 0.395 nan 8.310 nan 0.000 0.480 191 F N 1.874 121.828 119.950 0.007 0.000 2.436 191 F HA 0.703 5.230 4.527 0.000 0.000 0.340 191 F C -0.509 175.196 175.800 -0.158 0.000 1.113 191 F CA -0.724 57.281 58.000 0.009 0.000 1.022 191 F CB 1.179 40.148 39.000 -0.053 0.000 1.128 191 F HN 0.643 nan 8.300 nan 0.000 0.466 192 W N 3.107 124.604 121.300 0.328 0.000 2.882 192 W HA 0.677 5.337 4.660 0.000 0.000 0.345 192 W C -1.141 175.496 176.519 0.198 0.000 1.125 192 W CA -0.996 56.536 57.345 0.311 0.000 1.167 192 W CB 0.817 30.511 29.460 0.391 0.000 1.431 192 W HN 0.179 nan 8.180 nan 0.000 0.543 193 L N 2.839 124.288 121.223 0.377 0.000 2.416 193 L HA 0.438 4.778 4.340 0.000 0.000 0.272 193 L C 0.755 177.761 176.870 0.226 0.000 1.161 193 L CA -0.337 54.624 54.840 0.202 0.000 0.845 193 L CB 0.127 42.236 42.059 0.083 0.000 1.119 193 L HN 0.633 nan 8.230 nan 0.000 0.464 194 A N 2.132 125.043 122.820 0.152 0.000 2.252 194 A HA 0.601 4.921 4.320 0.000 0.000 0.305 194 A C 0.108 177.743 177.584 0.085 0.000 1.097 194 A CA -0.431 51.681 52.037 0.124 0.000 0.849 194 A CB 0.751 19.808 19.000 0.096 0.000 1.142 194 A HN 0.710 nan 8.150 nan 0.000 0.499 195 T N -0.333 114.260 114.554 0.065 0.000 2.817 195 T HA 0.601 4.951 4.350 0.000 0.000 0.293 195 T C -0.327 174.385 174.700 0.019 0.000 0.964 195 T CA -0.306 61.815 62.100 0.035 0.000 1.085 195 T CB 0.283 69.157 68.868 0.010 0.000 0.921 195 T HN 0.339 nan 8.240 nan 0.000 0.502 196 I N 2.384 122.959 120.570 0.008 0.000 2.468 196 I HA 0.322 4.492 4.170 0.000 0.000 0.285 196 I C -0.028 176.084 176.117 -0.009 0.000 1.039 196 I CA -0.900 60.396 61.300 -0.007 0.000 1.074 196 I CB 1.729 39.715 38.000 -0.024 0.000 1.228 196 I HN 0.691 nan 8.210 nan 0.000 0.436 197 E N 5.192 125.388 120.200 -0.007 0.000 2.360 197 E HA 0.222 4.572 4.350 0.000 0.000 0.269 197 E C 1.123 177.724 176.600 0.001 0.000 1.022 197 E CA -0.223 56.176 56.400 -0.003 0.000 0.887 197 E CB 1.397 31.097 29.700 0.000 0.000 0.990 197 E HN 0.379 nan 8.360 nan 0.000 0.426 198 R N 1.061 121.566 120.500 0.008 0.000 2.139 198 R HA -0.152 4.188 4.340 0.000 0.000 0.243 198 R C 1.956 178.282 176.300 0.042 0.000 1.145 198 R CA 1.743 57.856 56.100 0.022 0.000 0.976 198 R CB -0.165 30.151 30.300 0.026 0.000 0.866 198 R HN 0.496 nan 8.270 nan 0.000 0.449 199 S N 0.252 115.974 115.700 0.036 0.000 2.522 199 S HA -0.008 4.463 4.470 0.000 0.000 0.227 199 S C 1.180 175.811 174.600 0.052 0.000 0.986 199 S CA 0.588 58.817 58.200 0.048 0.000 0.929 199 S CB 0.249 63.468 63.200 0.033 0.000 0.769 199 S HN 0.191 nan 8.310 nan 0.000 0.529 200 E N 0.672 120.890 120.200 0.030 0.000 2.498 200 E HA 0.305 4.655 4.350 0.000 0.000 0.203 200 E C 1.383 177.971 176.600 -0.020 0.000 1.013 200 E CA -0.052 56.358 56.400 0.017 0.000 0.927 200 E CB -0.193 29.510 29.700 0.004 0.000 1.012 200 E HN 0.603 nan 8.360 nan 0.000 0.482 201 M N -0.404 119.170 119.600 -0.043 0.000 2.108 201 M HA -0.114 4.366 4.480 0.000 0.000 0.261 201 M C 0.622 176.670 176.300 -0.421 0.000 1.066 201 M CA 1.639 56.798 55.300 -0.236 0.000 1.107 201 M CB -0.266 32.174 32.600 -0.267 0.000 1.356 201 M HN -0.004 nan 8.290 nan 0.000 0.406 202 F N 0.685 120.638 119.950 0.005 0.000 2.983 202 F HA 0.292 4.819 4.527 0.000 0.000 0.307 202 F C 0.129 175.932 175.800 0.005 0.000 1.218 202 F CA -0.395 57.608 58.000 0.005 0.000 1.323 202 F CB 0.085 39.087 39.000 0.003 0.000 0.989 202 F HN -0.221 nan 8.300 nan 0.000 0.509 203 K N 0.691 121.139 120.400 0.081 0.000 2.328 203 K HA 0.306 4.627 4.320 0.000 0.000 0.246 203 K C -0.368 176.250 176.600 0.029 0.000 0.955 203 K CA -1.042 55.282 56.287 0.061 0.000 0.817 203 K CB 2.303 34.831 32.500 0.046 0.000 1.208 203 K HN 0.050 nan 8.250 nan 0.000 0.432 204 K N 2.693 123.111 120.400 0.031 0.000 2.447 204 K HA 0.088 4.408 4.320 0.000 0.000 0.281 204 K C -2.074 174.533 176.600 0.012 0.000 1.031 204 K CA -0.921 55.378 56.287 0.020 0.000 1.019 204 K CB 0.074 32.587 32.500 0.022 0.000 0.918 204 K HN 0.175 nan 8.250 nan 0.000 0.476 205 P HA -0.006 nan 4.420 nan 0.000 0.266 205 P C -1.113 176.193 177.300 0.011 0.000 1.195 205 P CA 0.027 63.130 63.100 0.005 0.000 0.768 205 P CB 0.647 32.349 31.700 0.004 0.000 0.838 206 T N 4.325 118.886 114.554 0.012 0.000 2.727 206 T HA 0.327 4.677 4.350 0.000 0.000 0.298 206 T C -1.935 172.773 174.700 0.014 0.000 0.942 206 T CA -1.001 61.107 62.100 0.014 0.000 0.997 206 T CB -0.158 68.719 68.868 0.015 0.000 0.917 206 T HN 0.305 nan 8.240 nan 0.000 0.487 207 P HA 0.322 nan 4.420 nan 0.000 0.268 207 P C -0.674 176.628 177.300 0.003 0.000 1.208 207 P CA -0.227 62.877 63.100 0.007 0.000 0.777 207 P CB 0.509 32.212 31.700 0.005 0.000 0.875 208 S N 0.282 115.979 115.700 -0.006 0.000 2.566 208 S HA 0.474 4.944 4.470 0.000 0.000 0.273 208 S C -1.194 173.379 174.600 -0.045 0.000 1.157 208 S CA -0.572 57.615 58.200 -0.020 0.000 0.938 208 S CB 0.847 64.041 63.200 -0.009 0.000 1.087 208 S HN 0.316 nan 8.310 nan 0.000 0.474 209 T N 5.466 119.985 114.554 -0.058 0.000 2.772 209 T HA 0.520 4.870 4.350 0.000 0.000 0.288 209 T C -0.602 174.033 174.700 -0.108 0.000 0.994 209 T CA -0.358 61.700 62.100 -0.070 0.000 0.951 209 T CB 0.375 69.214 68.868 -0.049 0.000 0.933 209 T HN 0.518 nan 8.240 nan 0.000 0.447 210 L N 3.416 124.555 121.223 -0.141 0.000 2.325 210 L HA 0.627 4.967 4.340 0.000 0.000 0.278 210 L C 0.364 177.150 176.870 -0.140 0.000 1.023 210 L CA -0.952 53.767 54.840 -0.203 0.000 0.811 210 L CB 1.496 43.365 42.059 -0.315 0.000 1.249 210 L HN 0.369 nan 8.230 nan 0.000 0.431 211 K N 1.048 121.369 120.400 -0.132 0.000 2.313 211 K HA 0.700 5.020 4.320 0.000 0.000 0.235 211 K C -0.490 176.060 176.600 -0.083 0.000 1.035 211 K CA -1.007 55.228 56.287 -0.086 0.000 0.868 211 K CB 1.803 34.265 32.500 -0.064 0.000 1.232 211 K HN 0.648 nan 8.250 nan 0.000 0.459 212 A N 0.435 123.221 122.820 -0.056 0.000 2.598 212 A HA 0.266 4.586 4.320 0.000 0.000 0.239 212 A C 1.174 178.726 177.584 -0.053 0.000 1.032 212 A CA 1.548 53.557 52.037 -0.047 0.000 0.760 212 A CB -1.203 17.776 19.000 -0.035 0.000 0.946 212 A HN 0.936 nan 8.150 nan 0.000 0.512 213 G N 1.460 110.226 108.800 -0.057 0.000 2.284 213 G HA2 -0.279 3.681 3.960 0.000 0.000 0.230 213 G HA3 -0.279 3.681 3.960 0.000 0.000 0.230 213 G C 0.500 175.365 174.900 -0.059 0.000 1.021 213 G CA 0.736 45.805 45.100 -0.051 0.000 0.619 213 G HN 1.535 nan 8.290 nan 0.000 0.510 214 E N 0.926 121.075 120.200 -0.086 0.000 2.569 214 E HA 0.529 4.879 4.350 0.000 0.000 0.205 214 E C 1.798 178.281 176.600 -0.194 0.000 1.006 214 E CA -0.318 56.034 56.400 -0.081 0.000 0.985 214 E CB 0.017 29.653 29.700 -0.106 0.000 1.060 214 E HN 0.503 nan 8.360 nan 0.000 0.460 215 L N 0.395 121.480 121.223 -0.229 0.000 2.056 215 L HA 0.109 4.449 4.340 0.000 0.000 0.202 215 L C 2.587 179.082 176.870 -0.626 0.000 1.086 215 L CA 0.480 55.090 54.840 -0.383 0.000 0.758 215 L CB -0.507 41.369 42.059 -0.306 0.000 0.912 215 L HN 0.062 nan 8.230 nan 0.000 0.446 216 R N -0.387 119.609 120.500 -0.840 0.000 2.133 216 R HA -0.197 4.143 4.340 0.000 0.000 0.247 216 R C 1.996 178.114 176.300 -0.303 0.000 1.151 216 R CA 1.876 57.435 56.100 -0.903 0.000 0.971 216 R CB -0.750 29.222 30.300 -0.546 0.000 0.866 216 R HN 0.274 nan 8.270 nan 0.000 0.447 217 T N -0.462 114.025 114.554 -0.112 0.000 3.284 217 T HA -0.027 4.323 4.350 0.000 0.000 0.252 217 T C 0.062 174.674 174.700 -0.146 0.000 1.144 217 T CA 0.591 62.661 62.100 -0.050 0.000 1.021 217 T CB -0.075 68.766 68.868 -0.045 0.000 0.984 217 T HN 0.339 nan 8.240 nan 0.000 0.545 218 H N -1.228 117.743 119.070 -0.166 0.000 3.230 218 H HA 0.445 5.001 4.556 0.000 0.000 0.259 218 H C -0.227 175.054 175.328 -0.078 0.000 1.195 218 H CA -0.372 55.611 56.048 -0.107 0.000 1.112 218 H CB 0.689 30.384 29.762 -0.110 0.000 1.638 218 H HN 0.179 nan 8.280 nan 0.000 0.624 219 V N 0.817 120.732 119.914 0.003 0.000 2.532 219 V HA 0.250 4.370 4.120 0.000 0.000 0.295 219 V C 0.636 176.823 176.094 0.155 0.000 1.041 219 V CA -0.879 61.470 62.300 0.083 0.000 0.926 219 V CB 1.912 33.733 31.823 -0.003 0.000 0.992 219 V HN 0.351 nan 8.190 nan 0.000 0.457 220 S N 4.640 120.462 115.700 0.204 0.000 2.563 220 S HA 0.211 4.681 4.470 0.000 0.000 0.284 220 S C 0.100 174.819 174.600 0.198 0.000 1.331 220 S CA -0.293 58.014 58.200 0.178 0.000 1.047 220 S CB 0.159 63.477 63.200 0.197 0.000 0.859 220 S HN 0.604 nan 8.310 nan 0.000 0.514 221 R N 1.571 122.129 120.500 0.097 0.000 2.674 221 R HA 0.676 5.017 4.340 0.000 0.000 0.266 221 R C -0.097 176.247 176.300 0.073 0.000 1.016 221 R CA -0.598 55.505 56.100 0.004 0.000 1.062 221 R CB 0.512 30.744 30.300 -0.113 0.000 1.142 221 R HN 0.900 nan 8.270 nan 0.000 0.517 222 c N -1.168 117.445 118.600 0.021 0.000 3.236 222 c HA 0.752 5.322 4.570 0.000 0.000 0.312 222 c C -0.900 173.139 174.090 -0.084 0.000 1.374 222 c CA -0.888 55.403 56.329 -0.063 0.000 1.455 222 c CB 1.906 44.370 42.510 -0.077 0.000 1.834 222 c HN 0.808 nan 8.230 nan 0.000 0.460 223 Q N 0.522 120.218 119.800 -0.173 0.000 2.309 223 Q HA 0.669 5.010 4.340 0.000 0.000 0.273 223 Q C -1.884 173.947 176.000 -0.280 0.000 1.040 223 Q CA -0.399 55.304 55.803 -0.166 0.000 0.834 223 Q CB 2.358 31.021 28.738 -0.124 0.000 1.345 223 Q HN 0.795 nan 8.270 nan 0.000 0.414 224 V N 3.391 123.044 119.914 -0.434 0.000 2.407 224 V HA 0.497 4.617 4.120 0.000 0.000 0.278 224 V C -0.344 175.526 176.094 -0.372 0.000 1.037 224 V CA -0.328 61.624 62.300 -0.579 0.000 0.900 224 V CB 0.953 31.983 31.823 -1.322 0.000 0.983 224 V HN 0.888 nan 8.190 nan 0.000 0.459 225 c N 5.286 123.767 118.600 -0.199 0.000 2.719 225 c HA 0.778 5.348 4.570 0.000 0.000 0.327 225 c C -0.086 174.102 174.090 0.164 0.000 1.238 225 c CA -0.891 55.440 56.329 0.002 0.000 1.727 225 c CB 1.643 44.201 42.510 0.081 0.000 2.256 225 c HN 0.920 nan 8.230 nan 0.000 0.489 226 M N 1.757 121.457 119.600 0.168 0.000 2.327 226 M HA 0.517 4.997 4.480 0.000 0.000 0.298 226 M C -0.489 175.648 176.300 -0.271 0.000 1.065 226 M CA -0.361 54.932 55.300 -0.012 0.000 0.916 226 M CB 1.221 33.758 32.600 -0.104 0.000 1.630 226 M HN 0.784 nan 8.290 nan 0.000 0.442 227 R N 3.986 123.911 120.500 -0.958 0.000 2.484 227 R HA 0.199 4.539 4.340 0.000 0.000 0.293 227 R C -0.615 175.284 176.300 -0.668 0.000 1.023 227 R CA 0.688 55.938 56.100 -1.418 0.000 1.037 227 R CB 0.340 29.604 30.300 -1.727 0.000 0.951 227 R HN 0.722 nan 8.270 nan 0.000 0.418 228 R N 0.000 120.213 120.500 -0.478 0.000 2.786 228 R HA 0.000 4.340 4.340 0.000 0.000 0.208 228 R CA 0.000 55.938 56.100 -0.271 0.000 0.921 228 R CB 0.000 30.202 30.300 -0.164 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535