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_A DATA FIRST_RESID 5 DATA SEQUENCE GFLVTRHSQT TDDPQcPPGT KILYHGYSLL YVQGNERAHG QDLGTAGScL DATA SEQUENCE RKFSTMPFLF cNINNVcNFA SRNDYSYWLS TPEPMPMSMA PITGENIRPF DATA SEQUENCE ISRcAVcEAP AMVMAVHSQT IQIPQcPTGW SSLWIGYSFV MHTSAGAEGS DATA SEQUENCE GQALASPGSc LEEFRSAPFI EcHGRGTcNY YANAYSFWLA TIERSEMFKK DATA SEQUENCE PTPSTLKAGE LRTHVSRcQV cMR 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.818 174.900 -0.136 0.000 0.946 5 G CA 0.000 45.047 45.100 -0.089 0.000 0.502 6 F N 0.805 120.757 119.950 0.002 0.000 2.450 6 F HA 0.643 5.170 4.527 -0.000 0.000 0.339 6 F C 1.007 176.814 175.800 0.011 0.000 1.146 6 F CA -0.067 57.937 58.000 0.007 0.000 1.267 6 F CB 0.918 39.916 39.000 -0.004 0.000 1.178 6 F HN 0.139 nan 8.300 nan 0.000 0.585 7 L N 2.300 123.639 121.223 0.192 0.000 2.354 7 L HA 0.804 5.144 4.340 0.000 0.000 0.264 7 L C -1.055 175.890 176.870 0.124 0.000 1.008 7 L CA -1.112 53.798 54.840 0.117 0.000 0.819 7 L CB 2.225 44.327 42.059 0.072 0.000 1.339 7 L HN 0.390 nan 8.230 nan 0.000 0.420 8 V N 0.701 120.673 119.914 0.096 0.000 2.733 8 V HA 0.588 4.708 4.120 0.000 0.000 0.306 8 V C -0.787 175.374 176.094 0.111 0.000 1.084 8 V CA 0.062 62.440 62.300 0.129 0.000 0.905 8 V CB 2.515 34.422 31.823 0.140 0.000 1.010 8 V HN 0.820 nan 8.190 nan 0.000 0.424 9 T N 7.036 121.677 114.554 0.144 0.000 2.823 9 T HA 0.618 4.968 4.350 0.000 0.000 0.279 9 T C -0.533 174.209 174.700 0.069 0.000 0.998 9 T CA -0.427 61.692 62.100 0.032 0.000 0.994 9 T CB 1.344 70.224 68.868 0.020 0.000 0.960 9 T HN 0.795 nan 8.240 nan 0.000 0.448 10 R N 1.348 121.742 120.500 -0.176 0.000 2.670 10 R HA 0.416 4.756 4.340 0.000 0.000 0.289 10 R C -1.192 174.813 176.300 -0.491 0.000 0.965 10 R CA -0.702 55.205 56.100 -0.321 0.000 0.899 10 R CB 0.990 31.081 30.300 -0.350 0.000 1.173 10 R HN 0.693 nan 8.270 nan 0.000 0.456 11 H N 1.644 120.626 119.070 -0.147 0.000 2.547 11 H HA 0.122 4.678 4.556 0.000 0.000 0.342 11 H C 0.600 175.876 175.328 -0.088 0.000 1.048 11 H CA -0.232 55.788 56.048 -0.047 0.000 1.204 11 H CB 2.401 32.184 29.762 0.035 0.000 1.493 11 H HN 0.797 nan 8.280 nan 0.000 0.511 12 S N 2.198 117.921 115.700 0.038 0.000 2.428 12 S HA -0.138 4.332 4.470 0.000 0.000 0.230 12 S C 0.782 175.400 174.600 0.031 0.000 1.014 12 S CA 0.583 58.783 58.200 0.001 0.000 0.957 12 S CB 0.059 63.257 63.200 -0.003 0.000 0.784 12 S HN 0.777 nan 8.310 nan 0.000 0.499 13 Q N 0.884 120.733 119.800 0.083 0.000 2.489 13 Q HA -0.158 4.182 4.340 0.000 0.000 0.259 13 Q C 0.097 176.127 176.000 0.049 0.000 0.934 13 Q CA 1.005 56.854 55.803 0.077 0.000 1.131 13 Q CB -2.494 26.276 28.738 0.054 0.000 1.472 13 Q HN 0.948 nan 8.270 nan 0.000 0.560 14 T N -6.567 108.011 114.554 0.040 0.000 2.681 14 T HA 0.442 4.792 4.350 0.000 0.000 0.296 14 T C 0.889 175.595 174.700 0.009 0.000 1.157 14 T CA -0.154 61.952 62.100 0.010 0.000 1.025 14 T CB 1.347 70.208 68.868 -0.010 0.000 1.441 14 T HN 0.096 nan 8.240 nan 0.000 0.504 15 T N -1.909 112.635 114.554 -0.017 0.000 3.113 15 T HA 0.186 4.536 4.350 0.000 0.000 0.256 15 T C -0.052 174.624 174.700 -0.040 0.000 1.131 15 T CA 0.211 62.299 62.100 -0.020 0.000 1.074 15 T CB -0.487 68.359 68.868 -0.037 0.000 0.944 15 T HN 0.567 nan 8.240 nan 0.000 0.516 16 D N 2.535 122.909 120.400 -0.043 0.000 2.255 16 D HA 0.310 4.950 4.640 0.000 0.000 0.249 16 D C -0.337 175.917 176.300 -0.077 0.000 1.078 16 D CA -0.510 53.451 54.000 -0.065 0.000 0.896 16 D CB 0.779 41.546 40.800 -0.054 0.000 1.194 16 D HN 0.191 nan 8.370 nan 0.000 0.429 17 D N 2.276 122.595 120.400 -0.136 0.000 2.455 17 D HA 0.110 4.750 4.640 0.000 0.000 0.241 17 D C -1.838 174.426 176.300 -0.061 0.000 1.138 17 D CA -0.699 53.203 54.000 -0.163 0.000 0.877 17 D CB 0.423 40.905 40.800 -0.530 0.000 1.187 17 D HN 0.155 nan 8.370 nan 0.000 0.451 18 P HA 0.130 nan 4.420 nan 0.000 0.276 18 P C -0.707 176.641 177.300 0.080 0.000 1.252 18 P CA -0.482 62.622 63.100 0.005 0.000 0.802 18 P CB 1.158 32.826 31.700 -0.054 0.000 1.035 19 Q N -0.276 119.548 119.800 0.039 0.000 2.235 19 Q HA 0.357 4.697 4.340 0.000 0.000 0.256 19 Q C -0.456 175.571 176.000 0.046 0.000 0.951 19 Q CA -0.681 55.166 55.803 0.072 0.000 0.890 19 Q CB 1.364 30.130 28.738 0.047 0.000 1.279 19 Q HN 0.458 nan 8.270 nan 0.000 0.444 20 c N 3.446 122.074 118.600 0.047 0.000 2.662 20 c HA 0.190 4.760 4.570 0.000 0.000 0.420 20 c C -1.815 172.327 174.090 0.086 0.000 1.314 20 c CA -0.904 55.453 56.329 0.045 0.000 1.963 20 c CB -0.840 41.681 42.510 0.018 0.000 2.686 20 c HN 0.612 nan 8.230 nan 0.000 0.609 21 P HA 0.164 nan 4.420 nan 0.000 0.269 21 P C -2.497 174.866 177.300 0.105 0.000 1.215 21 P CA -0.663 62.541 63.100 0.173 0.000 0.780 21 P CB -0.202 31.667 31.700 0.282 0.000 0.898 22 P HA 0.039 nan 4.420 nan 0.000 0.262 22 P C 0.940 178.265 177.300 0.042 0.000 1.182 22 P CA 1.525 64.659 63.100 0.056 0.000 0.761 22 P CB 0.016 31.746 31.700 0.052 0.000 0.795 23 G N 1.414 110.231 108.800 0.029 0.000 2.194 23 G HA2 -0.179 3.781 3.960 0.000 0.000 0.236 23 G HA3 -0.179 3.781 3.960 0.000 0.000 0.236 23 G C 0.234 175.144 174.900 0.016 0.000 0.987 23 G CA 0.248 45.356 45.100 0.014 0.000 0.635 23 G HN 0.832 nan 8.290 nan 0.000 0.520 24 T N -1.580 112.993 114.554 0.031 0.000 2.930 24 T HA 0.754 5.104 4.350 0.000 0.000 0.290 24 T C -0.548 174.168 174.700 0.027 0.000 1.052 24 T CA -0.394 61.726 62.100 0.033 0.000 1.017 24 T CB 2.410 71.307 68.868 0.049 0.000 1.137 24 T HN 0.553 nan 8.240 nan 0.000 0.511 25 K N 1.536 121.948 120.400 0.020 0.000 2.259 25 K HA 0.584 4.904 4.320 0.000 0.000 0.252 25 K C -0.503 176.089 176.600 -0.014 0.000 0.936 25 K CA -1.150 55.144 56.287 0.011 0.000 0.810 25 K CB 1.987 34.497 32.500 0.018 0.000 1.143 25 K HN 0.566 nan 8.250 nan 0.000 0.427 26 I N 4.263 124.817 120.570 -0.027 0.000 2.634 26 I HA -0.029 4.141 4.170 0.000 0.000 0.284 26 I C 0.195 176.273 176.117 -0.064 0.000 1.124 26 I CA 0.031 61.276 61.300 -0.091 0.000 1.417 26 I CB 0.515 38.467 38.000 -0.079 0.000 1.396 26 I HN 0.814 nan 8.210 nan 0.000 0.571 27 L N 7.679 128.827 121.223 -0.125 0.000 2.526 27 L HA 0.167 4.507 4.340 0.000 0.000 0.210 27 L C -0.623 176.341 176.870 0.155 0.000 1.048 27 L CA -0.035 54.818 54.840 0.021 0.000 0.852 27 L CB 0.079 42.156 42.059 0.031 0.000 1.128 27 L HN 0.747 nan 8.230 nan 0.000 0.482 28 Y N -3.492 116.737 120.300 -0.119 0.000 2.765 28 Y HA 0.510 5.060 4.550 -0.000 0.000 0.350 28 Y C -1.112 174.653 175.900 -0.225 0.000 1.196 28 Y CA -1.597 56.447 58.100 -0.093 0.000 1.119 28 Y CB 0.456 38.913 38.460 -0.005 0.000 1.368 28 Y HN -0.114 nan 8.280 nan 0.000 0.463 29 H N -0.064 119.089 119.070 0.138 0.000 2.676 29 H HA 0.934 5.490 4.556 0.000 0.000 0.352 29 H C 0.248 175.635 175.328 0.099 0.000 1.193 29 H CA -0.076 55.986 56.048 0.024 0.000 1.243 29 H CB 2.064 31.805 29.762 -0.035 0.000 1.751 29 H HN 1.091 nan 8.280 nan 0.000 0.567 30 G N -0.811 108.068 108.800 0.132 0.000 2.500 30 G HA2 0.247 4.207 3.960 0.000 0.000 0.299 30 G HA3 0.247 4.207 3.960 0.000 0.000 0.299 30 G C -1.974 172.869 174.900 -0.095 0.000 1.242 30 G CA -0.728 44.407 45.100 0.059 0.000 0.859 30 G HN 0.385 nan 8.290 nan 0.000 0.481 31 Y N 0.574 121.073 120.300 0.332 0.000 2.409 31 Y HA 0.571 5.121 4.550 0.000 0.000 0.339 31 Y C 0.654 176.901 175.900 0.579 0.000 1.033 31 Y CA -0.555 57.776 58.100 0.384 0.000 1.094 31 Y CB 2.356 41.008 38.460 0.319 0.000 1.210 31 Y HN 0.286 nan 8.280 nan 0.000 0.456 32 S N 3.924 120.059 115.700 0.725 0.000 2.423 32 S HA 0.161 4.631 4.470 0.000 0.000 0.302 32 S C -0.536 174.439 174.600 0.624 0.000 1.143 32 S CA -0.384 58.209 58.200 0.655 0.000 1.080 32 S CB -0.423 63.094 63.200 0.529 0.000 1.081 32 S HN 0.422 nan 8.310 nan 0.000 0.522 33 L N 4.977 126.398 121.223 0.329 0.000 2.276 33 L HA 0.404 4.744 4.340 0.000 0.000 0.286 33 L C 0.516 177.313 176.870 -0.120 0.000 1.061 33 L CA -0.057 54.644 54.840 -0.231 0.000 0.807 33 L CB 0.924 42.743 42.059 -0.399 0.000 1.177 33 L HN 0.543 nan 8.230 nan 0.000 0.429 34 L N 6.045 127.172 121.223 -0.160 0.000 2.189 34 L HA 0.341 4.681 4.340 0.000 0.000 0.199 34 L C -0.488 176.411 176.870 0.050 0.000 1.074 34 L CA 0.932 55.739 54.840 -0.055 0.000 0.783 34 L CB -0.104 41.905 42.059 -0.082 0.000 0.955 34 L HN 0.776 nan 8.230 nan 0.000 0.460 35 Y N -2.721 117.456 120.300 -0.206 0.000 2.741 35 Y HA 0.545 5.095 4.550 0.000 0.000 0.339 35 Y C -1.165 174.719 175.900 -0.026 0.000 1.226 35 Y CA -1.552 56.453 58.100 -0.158 0.000 1.072 35 Y CB 0.164 38.533 38.460 -0.153 0.000 1.331 35 Y HN -0.081 nan 8.280 nan 0.000 0.453 36 V N -0.462 119.481 119.914 0.048 0.000 3.126 36 V HA 0.798 4.918 4.120 0.000 0.000 0.314 36 V C -1.201 174.976 176.094 0.138 0.000 1.138 36 V CA -0.948 61.377 62.300 0.041 0.000 1.034 36 V CB 1.907 33.671 31.823 -0.098 0.000 1.075 36 V HN 1.050 nan 8.190 nan 0.000 0.442 37 Q N 0.369 120.297 119.800 0.213 0.000 2.295 37 Q HA 0.671 5.011 4.340 0.000 0.000 0.259 37 Q C -0.663 175.513 176.000 0.293 0.000 0.966 37 Q CA -0.219 55.720 55.803 0.226 0.000 0.763 37 Q CB 1.734 30.604 28.738 0.220 0.000 1.283 37 Q HN 1.358 nan 8.270 nan 0.000 0.445 38 G N 2.621 111.492 108.800 0.119 0.000 2.590 38 G HA2 0.307 4.267 3.960 0.000 0.000 0.310 38 G HA3 0.307 4.267 3.960 0.000 0.000 0.310 38 G C -0.256 174.666 174.900 0.037 0.000 1.347 38 G CA -0.487 44.700 45.100 0.145 0.000 0.963 38 G HN 0.958 nan 8.290 nan 0.000 0.494 39 N N 1.915 120.622 118.700 0.011 0.000 2.735 39 N HA -0.220 4.520 4.740 0.000 0.000 0.248 39 N C 0.439 175.951 175.510 0.002 0.000 1.083 39 N CA 0.740 53.753 53.050 -0.061 0.000 0.703 39 N CB -0.274 38.123 38.487 -0.151 0.000 1.005 39 N HN 0.793 nan 8.380 nan 0.000 0.550 40 E N -2.832 117.415 120.200 0.077 0.000 3.496 40 E HA -0.249 4.101 4.350 0.000 0.000 0.300 40 E C -0.366 176.254 176.600 0.033 0.000 0.877 40 E CA 0.806 57.253 56.400 0.078 0.000 1.050 40 E CB -0.859 28.871 29.700 0.050 0.000 1.532 40 E HN 0.486 nan 8.360 nan 0.000 0.447 41 R N 0.561 121.076 120.500 0.025 0.000 2.295 41 R HA 0.606 4.946 4.340 0.000 0.000 0.324 41 R C -0.265 176.054 176.300 0.032 0.000 0.968 41 R CA 0.143 56.244 56.100 0.001 0.000 0.837 41 R CB 1.405 31.688 30.300 -0.029 0.000 1.133 41 R HN 0.115 nan 8.270 nan 0.000 0.450 42 A N 3.026 125.866 122.820 0.034 0.000 2.327 42 A HA 0.369 4.689 4.320 0.000 0.000 0.283 42 A C -0.852 176.790 177.584 0.098 0.000 1.127 42 A CA -0.201 51.898 52.037 0.103 0.000 0.810 42 A CB 0.465 19.492 19.000 0.046 0.000 1.066 42 A HN 0.788 nan 8.150 nan 0.000 0.492 43 H N 0.346 119.433 119.070 0.027 0.000 3.096 43 H HA 0.552 5.108 4.556 -0.000 0.000 0.335 43 H C -0.003 175.335 175.328 0.017 0.000 0.990 43 H CA 0.259 56.285 56.048 -0.037 0.000 1.393 43 H CB 0.961 30.676 29.762 -0.078 0.000 1.742 43 H HN 0.886 nan 8.280 nan 0.000 0.501 44 G N 2.485 111.021 108.800 -0.441 0.000 2.521 44 G HA2 0.471 4.431 3.960 0.000 0.000 0.323 44 G HA3 0.471 4.431 3.960 0.000 0.000 0.323 44 G C -1.138 173.503 174.900 -0.433 0.000 1.211 44 G CA -0.723 44.183 45.100 -0.323 0.000 0.979 44 G HN 0.534 nan 8.290 nan 0.000 0.490 45 Q N 0.810 120.487 119.800 -0.204 0.000 2.309 45 Q HA 0.170 4.510 4.340 0.000 0.000 0.270 45 Q C -0.942 175.034 176.000 -0.040 0.000 1.023 45 Q CA -0.615 55.116 55.803 -0.120 0.000 0.758 45 Q CB 2.201 30.905 28.738 -0.056 0.000 1.247 45 Q HN 0.762 nan 8.270 nan 0.000 0.455 46 D N 3.247 123.633 120.400 -0.023 0.000 2.520 46 D HA -0.060 4.580 4.640 0.000 0.000 0.243 46 D C 0.932 177.290 176.300 0.096 0.000 1.160 46 D CA 0.198 54.210 54.000 0.020 0.000 0.877 46 D CB 0.918 41.735 40.800 0.028 0.000 1.150 46 D HN 0.569 nan 8.370 nan 0.000 0.494 47 L N 3.534 124.828 121.223 0.118 0.000 2.447 47 L HA -0.106 4.234 4.340 0.000 0.000 0.225 47 L C 2.302 179.389 176.870 0.363 0.000 1.148 47 L CA 1.028 55.998 54.840 0.216 0.000 0.808 47 L CB -0.183 41.950 42.059 0.123 0.000 0.928 47 L HN 0.514 nan 8.230 nan 0.000 0.448 48 G N -1.009 107.944 108.800 0.255 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 0.700 175.716 174.900 0.193 0.000 1.166 48 G CA 0.534 45.786 45.100 0.254 0.000 0.767 48 G HN 0.374 nan 8.290 nan 0.000 0.546 49 T N -3.621 111.035 114.554 0.171 0.000 2.952 49 T HA 0.631 4.981 4.350 0.000 0.000 0.286 49 T C 1.499 176.279 174.700 0.134 0.000 1.024 49 T CA 0.153 62.331 62.100 0.131 0.000 1.029 49 T CB 1.959 70.889 68.868 0.103 0.000 1.094 49 T HN 0.093 nan 8.240 nan 0.000 0.515 50 A N 0.867 123.754 122.820 0.112 0.000 2.070 50 A HA 0.187 4.507 4.320 0.000 0.000 0.220 50 A C 2.326 180.013 177.584 0.172 0.000 1.159 50 A CA 1.555 53.667 52.037 0.126 0.000 0.656 50 A CB -1.527 17.565 19.000 0.153 0.000 0.800 50 A HN 1.142 nan 8.150 nan 0.000 0.453 51 G N -0.030 108.857 108.800 0.144 0.000 2.470 51 G HA2 -0.125 3.835 3.960 0.000 0.000 0.220 51 G HA3 -0.125 3.835 3.960 0.000 0.000 0.220 51 G C 1.609 176.592 174.900 0.139 0.000 1.121 51 G CA 1.357 46.536 45.100 0.132 0.000 0.766 51 G HN 0.889 nan 8.290 nan 0.000 0.553 52 S N -1.948 113.857 115.700 0.173 0.000 2.631 52 S HA 0.189 4.659 4.470 0.000 0.000 0.217 52 S C 0.528 175.327 174.600 0.331 0.000 0.958 52 S CA -0.258 58.071 58.200 0.215 0.000 0.920 52 S CB -0.272 63.084 63.200 0.260 0.000 0.776 52 S HN 0.167 nan 8.310 nan 0.000 0.517 53 c N 2.325 121.099 118.600 0.290 0.000 2.386 53 c HA 0.626 5.196 4.570 0.000 0.000 0.318 53 c C -0.483 173.830 174.090 0.372 0.000 1.128 53 c CA -1.038 55.483 56.329 0.320 0.000 1.438 53 c CB -0.876 41.737 42.510 0.171 0.000 1.987 53 c HN 0.635 nan 8.230 nan 0.000 0.426 54 L N 6.421 127.908 121.223 0.440 0.000 2.295 54 L HA 0.498 4.838 4.340 0.000 0.000 0.285 54 L C 1.460 178.600 176.870 0.450 0.000 1.035 54 L CA -0.437 54.659 54.840 0.427 0.000 0.806 54 L CB 1.254 43.600 42.059 0.479 0.000 1.214 54 L HN 0.694 nan 8.230 nan 0.000 0.426 55 R N 1.325 122.022 120.500 0.328 0.000 2.120 55 R HA -0.054 4.286 4.340 0.000 0.000 0.234 55 R C -0.084 176.443 176.300 0.378 0.000 1.123 55 R CA 1.160 57.429 56.100 0.283 0.000 0.975 55 R CB 0.003 30.389 30.300 0.143 0.000 0.866 55 R HN 0.508 nan 8.270 nan 0.000 0.446 56 K N 0.199 120.828 120.400 0.381 0.000 2.324 56 K HA 0.220 4.540 4.320 0.000 0.000 0.253 56 K C -1.258 175.517 176.600 0.292 0.000 0.932 56 K CA -0.714 55.778 56.287 0.342 0.000 0.799 56 K CB 2.059 34.672 32.500 0.189 0.000 1.154 56 K HN -0.170 nan 8.250 nan 0.000 0.425 57 F N 1.057 120.904 119.950 -0.171 0.000 2.403 57 F HA 0.587 5.114 4.527 -0.000 0.000 0.326 57 F C -0.227 175.400 175.800 -0.288 0.000 1.081 57 F CA 0.001 57.679 58.000 -0.535 0.000 1.041 57 F CB 1.676 39.863 39.000 -1.354 0.000 1.234 57 F HN 0.465 nan 8.300 nan 0.000 0.503 58 S N 1.386 116.092 115.700 -1.657 0.000 2.580 58 S HA 0.188 4.658 4.470 0.000 0.000 0.281 58 S C 0.266 174.212 174.600 -1.091 0.000 1.129 58 S CA -0.096 57.489 58.200 -1.025 0.000 0.862 58 S CB 0.714 63.746 63.200 -0.280 0.000 1.090 58 S HN 1.003 nan 8.310 nan 0.000 0.451 59 T N 0.874 115.059 114.554 -0.616 0.000 3.007 59 T HA 0.093 4.443 4.350 0.000 0.000 0.270 59 T C 0.653 175.240 174.700 -0.188 0.000 1.107 59 T CA 0.996 62.930 62.100 -0.277 0.000 1.118 59 T CB -0.255 68.536 68.868 -0.128 0.000 0.889 59 T HN 0.429 nan 8.240 nan 0.000 0.506 60 M N 2.778 122.242 119.600 -0.226 0.000 1.956 60 M HA 0.399 4.879 4.480 0.000 0.000 0.256 60 M C -2.582 173.656 176.300 -0.102 0.000 0.869 60 M CA -3.113 52.001 55.300 -0.311 0.000 0.886 60 M CB 1.971 34.257 32.600 -0.524 0.000 1.739 60 M HN -0.218 nan 8.290 nan 0.000 0.381 61 P HA 0.127 nan 4.420 nan 0.000 0.249 61 P C -0.545 176.928 177.300 0.289 0.000 1.229 61 P CA 0.476 63.689 63.100 0.188 0.000 0.788 61 P CB -0.317 31.556 31.700 0.288 0.000 1.072 62 F N 0.069 120.149 119.950 0.216 0.000 2.675 62 F HA 0.737 5.264 4.527 0.000 0.000 0.324 62 F C -1.141 174.840 175.800 0.302 0.000 1.106 62 F CA -1.879 56.248 58.000 0.213 0.000 0.970 62 F CB 0.495 39.589 39.000 0.156 0.000 1.385 62 F HN -0.273 nan 8.300 nan 0.000 0.489 63 L N 0.169 121.681 121.223 0.482 0.000 2.397 63 L HA 0.930 5.270 4.340 0.000 0.000 0.251 63 L C -1.297 175.824 176.870 0.417 0.000 1.064 63 L CA -1.310 53.742 54.840 0.353 0.000 0.859 63 L CB 1.813 44.023 42.059 0.252 0.000 1.468 63 L HN 0.885 nan 8.230 nan 0.000 0.411 64 F N -1.685 118.392 119.950 0.212 0.000 2.599 64 F HA 0.926 5.453 4.527 -0.000 0.000 0.311 64 F C -0.996 174.865 175.800 0.102 0.000 1.076 64 F CA -1.305 56.789 58.000 0.157 0.000 0.937 64 F CB 1.315 40.408 39.000 0.156 0.000 1.282 64 F HN 0.706 nan 8.300 nan 0.000 0.460 65 c N 2.567 121.340 118.600 0.288 0.000 2.707 65 c HA 0.733 5.303 4.570 0.000 0.000 0.313 65 c C -0.407 173.817 174.090 0.223 0.000 1.209 65 c CA -0.665 55.759 56.329 0.160 0.000 1.635 65 c CB 1.383 43.944 42.510 0.086 0.000 2.206 65 c HN 0.996 nan 8.230 nan 0.000 0.485 66 N N 0.399 119.196 118.700 0.161 0.000 2.592 66 N HA 0.490 5.230 4.740 0.000 0.000 0.292 66 N C 0.397 175.953 175.510 0.078 0.000 1.260 66 N CA -1.187 51.944 53.050 0.136 0.000 0.910 66 N CB 0.236 38.810 38.487 0.144 0.000 1.257 66 N HN 0.748 nan 8.380 nan 0.000 0.569 67 I N -3.926 116.680 120.570 0.060 0.000 3.334 67 I HA 0.136 4.306 4.170 0.000 0.000 0.282 67 I C -0.019 176.118 176.117 0.033 0.000 1.313 67 I CA 0.663 61.987 61.300 0.040 0.000 1.396 67 I CB -0.444 37.574 38.000 0.030 0.000 1.054 67 I HN 0.247 nan 8.210 nan 0.000 0.495 68 N N 2.257 120.979 118.700 0.037 0.000 2.268 68 N HA 0.026 4.766 4.740 0.000 0.000 0.204 68 N C -0.232 175.292 175.510 0.023 0.000 1.124 68 N CA 0.095 53.161 53.050 0.027 0.000 0.838 68 N CB -0.257 38.246 38.487 0.028 0.000 0.994 68 N HN 0.381 nan 8.380 nan 0.000 0.489 69 N N 0.006 118.721 118.700 0.025 0.000 2.758 69 N HA -0.146 4.594 4.740 0.000 0.000 0.248 69 N C -1.157 174.359 175.510 0.011 0.000 1.076 69 N CA 0.441 53.501 53.050 0.018 0.000 0.696 69 N CB -1.324 37.170 38.487 0.012 0.000 0.979 69 N HN -0.003 nan 8.380 nan 0.000 0.550 70 V N 0.615 120.537 119.914 0.013 0.000 2.531 70 V HA 0.434 4.554 4.120 0.000 0.000 0.301 70 V C 0.401 176.477 176.094 -0.029 0.000 1.034 70 V CA -0.627 61.669 62.300 -0.006 0.000 0.865 70 V CB 2.335 34.158 31.823 0.001 0.000 0.995 70 V HN 0.308 nan 8.190 nan 0.000 0.424 71 c N 4.142 122.700 118.600 -0.069 0.000 2.493 71 c HA 0.599 5.169 4.570 0.000 0.000 0.326 71 c C -0.014 173.933 174.090 -0.238 0.000 1.200 71 c CA -0.953 55.291 56.329 -0.142 0.000 1.739 71 c CB 1.290 43.754 42.510 -0.077 0.000 2.300 71 c HN 0.842 nan 8.230 nan 0.000 0.500 72 N N 1.127 119.519 118.700 -0.514 0.000 2.296 72 N HA 0.490 5.230 4.740 0.000 0.000 0.294 72 N C -1.592 173.698 175.510 -0.368 0.000 1.033 72 N CA -0.273 52.480 53.050 -0.494 0.000 0.839 72 N CB 2.062 40.123 38.487 -0.711 0.000 1.395 72 N HN 0.681 nan 8.380 nan 0.000 0.479 73 F N 2.028 121.816 119.950 -0.270 0.000 2.467 73 F HA 0.496 5.023 4.527 0.000 0.000 0.336 73 F C 0.730 176.438 175.800 -0.152 0.000 1.123 73 F CA -0.548 57.338 58.000 -0.190 0.000 0.964 73 F CB 1.034 39.951 39.000 -0.138 0.000 1.136 73 F HN 0.695 nan 8.300 nan 0.000 0.447 74 A N 3.599 125.853 122.820 -0.943 0.000 2.748 74 A HA -0.231 4.089 4.320 0.000 0.000 0.297 74 A C 0.629 177.993 177.584 -0.366 0.000 1.508 74 A CA 1.275 52.845 52.037 -0.780 0.000 0.799 74 A CB -2.292 16.057 19.000 -1.085 0.000 1.011 74 A HN 0.778 nan 8.150 nan 0.000 0.500 75 S N -1.709 113.862 115.700 -0.215 0.000 2.624 75 S HA 0.446 4.916 4.470 0.000 0.000 0.246 75 S C 0.577 175.180 174.600 0.006 0.000 1.072 75 S CA 0.333 58.474 58.200 -0.100 0.000 1.045 75 S CB 0.325 63.468 63.200 -0.094 0.000 0.851 75 S HN 0.802 nan 8.310 nan 0.000 0.480 76 R N 1.160 121.671 120.500 0.019 0.000 2.873 76 R HA 0.383 4.723 4.340 0.000 0.000 0.093 76 R C -1.091 175.194 176.300 -0.025 0.000 0.634 76 R CA -0.379 55.757 56.100 0.060 0.000 0.452 76 R CB 0.315 30.729 30.300 0.190 0.000 0.377 76 R HN 0.154 nan 8.270 nan 0.000 0.326 77 N N 0.695 119.381 118.700 -0.023 0.000 2.636 77 N HA 0.182 4.922 4.740 0.000 0.000 0.287 77 N C -1.776 173.663 175.510 -0.117 0.000 1.817 77 N CA -0.192 52.791 53.050 -0.111 0.000 0.842 77 N CB 0.814 39.244 38.487 -0.095 0.000 1.353 77 N HN 0.231 nan 8.380 nan 0.000 0.500 78 D N 0.120 120.483 120.400 -0.063 0.000 2.387 78 D HA 0.332 4.972 4.640 0.000 0.000 0.255 78 D C -0.528 175.779 176.300 0.011 0.000 1.081 78 D CA 0.314 54.384 54.000 0.116 0.000 0.994 78 D CB 1.037 42.008 40.800 0.284 0.000 1.127 78 D HN 0.097 nan 8.370 nan 0.000 0.513 79 Y N -0.760 119.627 120.300 0.145 0.000 2.602 79 Y HA 0.501 5.051 4.550 0.000 0.000 0.342 79 Y C 0.268 176.163 175.900 -0.009 0.000 1.029 79 Y CA -1.076 57.005 58.100 -0.031 0.000 1.080 79 Y CB 1.696 40.074 38.460 -0.136 0.000 1.284 79 Y HN 0.223 nan 8.280 nan 0.000 0.485 80 S N -0.071 115.578 115.700 -0.084 0.000 2.548 80 S HA 0.742 5.212 4.470 0.000 0.000 0.276 80 S C -1.961 172.405 174.600 -0.391 0.000 1.129 80 S CA -0.855 57.286 58.200 -0.100 0.000 0.931 80 S CB 0.916 64.176 63.200 0.101 0.000 1.068 80 S HN 0.501 nan 8.310 nan 0.000 0.480 81 Y N 0.760 120.787 120.300 -0.455 0.000 2.376 81 Y HA 0.684 5.235 4.550 0.000 0.000 0.340 81 Y C -0.954 174.737 175.900 -0.349 0.000 0.965 81 Y CA -0.566 57.346 58.100 -0.313 0.000 1.078 81 Y CB 1.504 39.574 38.460 -0.651 0.000 1.193 81 Y HN 0.775 nan 8.280 nan 0.000 0.452 82 W N 3.349 124.788 121.300 0.231 0.000 2.844 82 W HA 0.573 5.233 4.660 0.000 0.000 0.340 82 W C -1.226 175.435 176.519 0.237 0.000 1.093 82 W CA -0.961 56.523 57.345 0.232 0.000 1.212 82 W CB 0.899 30.526 29.460 0.279 0.000 1.422 82 W HN 0.188 nan 8.180 nan 0.000 0.515 83 L N 2.870 124.336 121.223 0.405 0.000 2.485 83 L HA 0.275 4.615 4.340 0.000 0.000 0.275 83 L C 0.707 177.764 176.870 0.311 0.000 1.207 83 L CA 0.556 55.567 54.840 0.286 0.000 0.855 83 L CB 0.142 42.288 42.059 0.144 0.000 1.114 83 L HN 0.525 nan 8.230 nan 0.000 0.485 84 S N 1.002 116.860 115.700 0.263 0.000 2.726 84 S HA 0.856 5.326 4.470 0.000 0.000 0.308 84 S C -0.056 174.652 174.600 0.179 0.000 1.115 84 S CA -0.178 58.172 58.200 0.249 0.000 0.965 84 S CB 1.565 64.960 63.200 0.324 0.000 1.145 84 S HN 0.767 nan 8.310 nan 0.000 0.532 85 T N -2.334 112.311 114.554 0.151 0.000 2.880 85 T HA 0.556 4.906 4.350 0.000 0.000 0.279 85 T C -2.248 172.476 174.700 0.041 0.000 0.990 85 T CA -1.758 60.377 62.100 0.060 0.000 0.938 85 T CB 0.084 68.945 68.868 -0.012 0.000 1.206 85 T HN 0.374 nan 8.240 nan 0.000 0.573 86 P HA 0.157 nan 4.420 nan 0.000 0.237 86 P C 0.101 177.353 177.300 -0.080 0.000 1.178 86 P CA 0.233 63.307 63.100 -0.044 0.000 0.766 86 P CB -0.060 31.609 31.700 -0.051 0.000 0.876 87 E N 2.225 122.333 120.200 -0.153 0.000 2.558 87 E HA -0.005 4.345 4.350 0.000 0.000 0.255 87 E C -1.885 174.657 176.600 -0.096 0.000 0.968 87 E CA -1.466 54.753 56.400 -0.302 0.000 0.939 87 E CB -0.195 29.003 29.700 -0.837 0.000 0.921 87 E HN 0.213 nan 8.360 nan 0.000 0.477 88 P HA 0.114 nan 4.420 nan 0.000 0.278 88 P C -0.449 177.004 177.300 0.255 0.000 1.258 88 P CA -0.478 62.653 63.100 0.052 0.000 0.811 88 P CB 0.705 32.392 31.700 -0.021 0.000 1.063 89 M N 0.973 120.686 119.600 0.188 0.000 2.252 89 M HA 0.187 4.667 4.480 0.000 0.000 0.333 89 M C -1.840 174.545 176.300 0.141 0.000 1.111 89 M CA -1.071 54.351 55.300 0.204 0.000 1.140 89 M CB -0.767 31.882 32.600 0.082 0.000 1.538 89 M HN 0.245 nan 8.290 nan 0.000 0.448 90 P HA 0.070 nan 4.420 nan 0.000 0.272 90 P C 0.567 177.892 177.300 0.042 0.000 1.230 90 P CA -0.290 62.862 63.100 0.088 0.000 0.788 90 P CB 0.477 32.223 31.700 0.077 0.000 0.949 91 M N 0.888 120.504 119.600 0.027 0.000 2.195 91 M HA -0.147 4.333 4.480 0.000 0.000 0.260 91 M C 1.820 178.125 176.300 0.008 0.000 1.066 91 M CA 2.047 57.355 55.300 0.013 0.000 1.089 91 M CB -2.031 30.574 32.600 0.008 0.000 1.377 91 M HN 0.454 nan 8.290 nan 0.000 0.411 92 S N -0.566 115.139 115.700 0.009 0.000 2.442 92 S HA -0.110 4.360 4.470 0.000 0.000 0.236 92 S C 1.399 175.997 174.600 -0.004 0.000 1.007 92 S CA 1.080 59.282 58.200 0.003 0.000 0.965 92 S CB -0.502 62.700 63.200 0.003 0.000 0.773 92 S HN 0.615 nan 8.310 nan 0.000 0.504 93 M N -0.828 118.769 119.600 -0.005 0.000 2.856 93 M HA -0.203 4.277 4.480 0.000 0.000 0.189 93 M C 0.393 176.667 176.300 -0.043 0.000 0.612 93 M CA 0.558 55.845 55.300 -0.023 0.000 0.673 93 M CB -2.280 30.307 32.600 -0.021 0.000 2.440 93 M HN 0.605 nan 8.290 nan 0.000 0.437 94 A N -0.000 122.801 122.820 -0.032 0.000 2.271 94 A HA 0.741 5.061 4.320 0.000 0.000 0.288 94 A C -2.177 175.373 177.584 -0.057 0.000 1.094 94 A CA -1.150 50.867 52.037 -0.034 0.000 0.828 94 A CB 0.145 19.136 19.000 -0.016 0.000 1.091 94 A HN 0.084 nan 8.150 nan 0.000 0.493 95 P HA 0.193 nan 4.420 nan 0.000 0.267 95 P C -0.828 176.427 177.300 -0.076 0.000 1.200 95 P CA 0.327 63.394 63.100 -0.054 0.000 0.772 95 P CB 0.206 31.920 31.700 0.022 0.000 0.855 96 I N 1.874 122.357 120.570 -0.145 0.000 2.440 96 I HA 0.425 4.595 4.170 0.000 0.000 0.294 96 I C 0.915 176.975 176.117 -0.095 0.000 0.995 96 I CA 0.414 61.622 61.300 -0.153 0.000 1.306 96 I CB 1.097 38.884 38.000 -0.355 0.000 1.407 96 I HN 0.366 nan 8.210 nan 0.000 0.501 97 T N 1.206 115.730 114.554 -0.050 0.000 2.896 97 T HA 0.789 5.139 4.350 0.000 0.000 0.297 97 T C 0.312 175.004 174.700 -0.012 0.000 1.108 97 T CA -0.299 61.785 62.100 -0.027 0.000 1.004 97 T CB 1.354 70.213 68.868 -0.016 0.000 1.159 97 T HN 1.211 nan 8.240 nan 0.000 0.499 98 G N 1.787 110.585 108.800 -0.004 0.000 2.614 98 G HA2 -0.364 3.597 3.960 0.000 0.000 0.303 98 G HA3 -0.364 3.597 3.960 0.000 0.000 0.303 98 G C 0.775 175.673 174.900 -0.003 0.000 1.270 98 G CA 1.134 46.236 45.100 0.002 0.000 0.988 98 G HN 1.198 nan 8.290 nan 0.000 0.551 99 E N 0.804 121.002 120.200 -0.002 0.000 2.209 99 E HA -0.098 4.252 4.350 0.000 0.000 0.196 99 E C 2.235 178.835 176.600 0.000 0.000 0.993 99 E CA 1.910 58.305 56.400 -0.009 0.000 0.819 99 E CB -0.370 29.328 29.700 -0.003 0.000 0.745 99 E HN 0.447 nan 8.360 nan 0.000 0.477 100 N N -0.011 118.703 118.700 0.024 0.000 2.520 100 N HA -0.092 4.648 4.740 0.000 0.000 0.185 100 N C 1.489 177.092 175.510 0.155 0.000 1.068 100 N CA 0.780 53.878 53.050 0.080 0.000 0.911 100 N CB -0.052 38.484 38.487 0.083 0.000 0.961 100 N HN 0.375 nan 8.380 nan 0.000 0.446 101 I N 0.443 121.038 120.570 0.042 0.000 2.617 101 I HA -0.149 4.021 4.170 0.000 0.000 0.256 101 I C 2.483 178.586 176.117 -0.023 0.000 1.167 101 I CA 0.320 61.621 61.300 0.002 0.000 1.469 101 I CB -0.072 37.844 38.000 -0.140 0.000 1.098 101 I HN 0.008 nan 8.210 nan 0.000 0.436 102 R N 2.018 122.451 120.500 -0.112 0.000 2.113 102 R HA -0.197 4.143 4.340 0.000 0.000 0.244 102 R C -0.666 175.576 176.300 -0.096 0.000 1.142 102 R CA 2.181 58.180 56.100 -0.169 0.000 0.953 102 R CB -1.430 28.808 30.300 -0.103 0.000 0.860 102 R HN 0.186 nan 8.270 nan 0.000 0.438 103 P HA -0.097 nan 4.420 nan 0.000 0.225 103 P C 0.237 177.368 177.300 -0.282 0.000 1.148 103 P CA 1.170 64.153 63.100 -0.196 0.000 0.779 103 P CB 0.012 31.531 31.700 -0.302 0.000 0.780 104 F N -1.630 118.263 119.950 -0.094 0.000 2.698 104 F HA 0.183 4.710 4.527 -0.000 0.000 0.295 104 F C 1.190 176.959 175.800 -0.053 0.000 1.124 104 F CA -0.022 57.947 58.000 -0.051 0.000 1.426 104 F CB -0.321 38.644 39.000 -0.058 0.000 1.120 104 F HN -0.240 nan 8.300 nan 0.000 0.583 105 I N -0.306 120.277 120.570 0.022 0.000 2.331 105 I HA 0.138 4.308 4.170 0.000 0.000 0.292 105 I C 0.692 176.886 176.117 0.128 0.000 0.998 105 I CA -0.500 60.808 61.300 0.013 0.000 1.267 105 I CB 1.206 39.006 38.000 -0.333 0.000 1.386 105 I HN -0.168 nan 8.210 nan 0.000 0.476 106 S N 6.134 121.961 115.700 0.212 0.000 2.585 106 S HA 0.348 4.818 4.470 0.000 0.000 0.273 106 S C 0.142 174.890 174.600 0.247 0.000 1.339 106 S CA -0.529 57.796 58.200 0.209 0.000 1.028 106 S CB 0.463 63.802 63.200 0.232 0.000 0.906 106 S HN 0.427 nan 8.310 nan 0.000 0.528 107 R N 0.943 121.532 120.500 0.148 0.000 2.674 107 R HA 0.649 4.989 4.340 0.000 0.000 0.266 107 R C -0.275 176.092 176.300 0.112 0.000 1.016 107 R CA -0.527 55.615 56.100 0.070 0.000 1.062 107 R CB 0.767 31.042 30.300 -0.042 0.000 1.142 107 R HN 0.895 nan 8.270 nan 0.000 0.517 108 c N -1.905 116.733 118.600 0.064 0.000 3.236 108 c HA 0.967 5.538 4.570 0.000 0.000 0.312 108 c C -0.614 173.437 174.090 -0.066 0.000 1.374 108 c CA -1.220 55.066 56.329 -0.071 0.000 1.455 108 c CB 1.499 43.925 42.510 -0.139 0.000 1.834 108 c HN 0.824 nan 8.230 nan 0.000 0.460 109 A N 0.614 123.302 122.820 -0.220 0.000 2.398 109 A HA 0.764 5.084 4.320 0.000 0.000 0.301 109 A C -1.182 176.177 177.584 -0.374 0.000 1.041 109 A CA -0.390 51.436 52.037 -0.352 0.000 0.711 109 A CB 1.241 20.068 19.000 -0.288 0.000 1.240 109 A HN 1.342 nan 8.150 nan 0.000 0.420 110 V N 1.715 121.304 119.914 -0.542 0.000 2.370 110 V HA 0.411 4.531 4.120 0.000 0.000 0.279 110 V C -0.235 175.638 176.094 -0.368 0.000 1.029 110 V CA -0.363 61.644 62.300 -0.488 0.000 0.870 110 V CB 0.604 31.902 31.823 -0.876 0.000 0.984 110 V HN 1.000 nan 8.190 nan 0.000 0.451 111 c N 3.699 122.195 118.600 -0.173 0.000 2.561 111 c HA 0.574 5.144 4.570 0.000 0.000 0.319 111 c C 0.151 174.230 174.090 -0.018 0.000 1.198 111 c CA -1.008 55.269 56.329 -0.088 0.000 1.665 111 c CB 1.368 43.861 42.510 -0.028 0.000 2.258 111 c HN 0.906 nan 8.230 nan 0.000 0.493 112 E N 1.143 121.344 120.200 0.003 0.000 2.174 112 E HA 0.604 4.954 4.350 0.000 0.000 0.282 112 E C -0.570 176.065 176.600 0.058 0.000 0.992 112 E CA -0.114 56.311 56.400 0.041 0.000 0.803 112 E CB 1.069 30.792 29.700 0.038 0.000 1.090 112 E HN 0.869 nan 8.360 nan 0.000 0.396 113 A N 4.816 127.694 122.820 0.097 0.000 2.340 113 A HA 0.507 4.827 4.320 0.000 0.000 0.331 113 A C -2.154 175.487 177.584 0.096 0.000 1.140 113 A CA -1.524 50.558 52.037 0.075 0.000 0.801 113 A CB 1.095 20.128 19.000 0.055 0.000 1.234 113 A HN 0.583 nan 8.150 nan 0.000 0.469 114 P HA 0.116 nan 4.420 nan 0.000 0.223 114 P C 0.319 177.583 177.300 -0.060 0.000 1.151 114 P CA 1.803 64.908 63.100 0.008 0.000 0.787 114 P CB 0.308 31.985 31.700 -0.039 0.000 0.788 115 A N -2.485 120.182 122.820 -0.256 0.000 2.529 115 A HA 0.610 4.930 4.320 0.000 0.000 0.296 115 A C -0.723 176.197 177.584 -1.108 0.000 1.205 115 A CA -0.575 51.023 52.037 -0.732 0.000 0.671 115 A CB 0.250 18.907 19.000 -0.570 0.000 1.301 115 A HN -0.250 nan 8.150 nan 0.000 0.450 116 M N 1.147 119.916 119.600 -1.386 0.000 2.250 116 M HA 0.262 4.742 4.480 0.000 0.000 0.337 116 M C -0.637 175.492 176.300 -0.286 0.000 1.161 116 M CA 0.600 55.417 55.300 -0.805 0.000 1.088 116 M CB 0.245 32.592 32.600 -0.421 0.000 1.639 116 M HN 0.418 nan 8.290 nan 0.000 0.447 117 V N 6.293 126.189 119.914 -0.030 0.000 2.604 117 V HA 0.675 4.795 4.120 0.000 0.000 0.305 117 V C -0.057 176.103 176.094 0.110 0.000 1.043 117 V CA -0.746 61.588 62.300 0.056 0.000 0.888 117 V CB 1.935 33.761 31.823 0.005 0.000 0.995 117 V HN 0.991 nan 8.190 nan 0.000 0.429 118 M N 3.335 122.987 119.600 0.086 0.000 2.721 118 M HA 0.996 5.476 4.480 0.000 0.000 0.271 118 M C -1.310 174.908 176.300 -0.136 0.000 1.259 118 M CA -0.726 54.567 55.300 -0.013 0.000 0.835 118 M CB 2.368 34.940 32.600 -0.047 0.000 1.689 118 M HN 0.615 nan 8.290 nan 0.000 0.470 119 A N 1.318 124.051 122.820 -0.146 0.000 2.355 119 A HA 0.892 5.212 4.320 0.000 0.000 0.324 119 A C -0.676 176.739 177.584 -0.282 0.000 1.117 119 A CA -0.643 51.253 52.037 -0.235 0.000 0.785 119 A CB 1.560 20.461 19.000 -0.165 0.000 1.254 119 A HN 1.375 nan 8.150 nan 0.000 0.453 120 V N -0.350 119.331 119.914 -0.389 0.000 2.914 120 V HA 0.727 4.847 4.120 0.000 0.000 0.314 120 V C -0.741 175.060 176.094 -0.489 0.000 1.084 120 V CA -0.769 61.336 62.300 -0.324 0.000 0.963 120 V CB 1.769 33.446 31.823 -0.244 0.000 1.025 120 V HN 0.896 nan 8.190 nan 0.000 0.432 121 H N 2.006 121.056 119.070 -0.033 0.000 2.637 121 H HA 0.459 5.015 4.556 0.000 0.000 0.363 121 H C 0.586 175.908 175.328 -0.011 0.000 1.131 121 H CA 0.132 56.181 56.048 0.001 0.000 1.183 121 H CB 2.489 32.269 29.762 0.031 0.000 1.637 121 H HN 0.888 nan 8.280 nan 0.000 0.531 122 S N 1.379 117.136 115.700 0.095 0.000 2.439 122 S HA -0.081 4.389 4.470 0.000 0.000 0.224 122 S C 0.631 175.263 174.600 0.053 0.000 1.029 122 S CA 0.228 58.454 58.200 0.043 0.000 0.946 122 S CB 0.212 63.418 63.200 0.009 0.000 0.797 122 S HN 0.744 nan 8.310 nan 0.000 0.504 123 Q N 1.089 120.940 119.800 0.084 0.000 2.503 123 Q HA -0.150 4.190 4.340 0.000 0.000 0.267 123 Q C -0.024 176.000 176.000 0.039 0.000 1.030 123 Q CA 0.975 56.817 55.803 0.065 0.000 1.041 123 Q CB -2.586 26.178 28.738 0.043 0.000 1.406 123 Q HN 0.921 nan 8.270 nan 0.000 0.524 124 T N -3.807 110.765 114.554 0.030 0.000 2.754 124 T HA 0.606 4.956 4.350 0.000 0.000 0.296 124 T C 0.620 175.312 174.700 -0.013 0.000 1.205 124 T CA -0.380 61.721 62.100 0.002 0.000 1.009 124 T CB 0.711 69.574 68.868 -0.008 0.000 1.368 124 T HN 0.229 nan 8.240 nan 0.000 0.509 125 I N -1.623 118.924 120.570 -0.039 0.000 3.291 125 I HA 0.218 4.388 4.170 0.000 0.000 0.279 125 I C 0.578 176.660 176.117 -0.059 0.000 1.294 125 I CA 0.095 61.359 61.300 -0.059 0.000 1.428 125 I CB -0.771 37.177 38.000 -0.087 0.000 1.070 125 I HN 0.379 nan 8.210 nan 0.000 0.478 126 Q N 1.381 121.154 119.800 -0.045 0.000 2.299 126 Q HA 0.384 4.724 4.340 0.000 0.000 0.246 126 Q C -0.437 175.532 176.000 -0.051 0.000 0.935 126 Q CA -0.583 55.194 55.803 -0.044 0.000 0.887 126 Q CB 1.877 30.596 28.738 -0.032 0.000 1.223 126 Q HN 0.228 nan 8.270 nan 0.000 0.439 127 I N 4.785 125.321 120.570 -0.056 0.000 2.396 127 I HA 0.116 4.286 4.170 0.000 0.000 0.289 127 I C -1.899 174.186 176.117 -0.053 0.000 1.056 127 I CA -1.830 59.433 61.300 -0.063 0.000 1.365 127 I CB 0.362 38.327 38.000 -0.057 0.000 1.407 127 I HN 0.304 nan 8.210 nan 0.000 0.509 128 P HA 0.079 nan 4.420 nan 0.000 0.271 128 P C -0.904 176.351 177.300 -0.076 0.000 1.216 128 P CA -0.505 62.556 63.100 -0.066 0.000 0.776 128 P CB 0.664 32.317 31.700 -0.079 0.000 0.881 129 Q N 1.027 120.784 119.800 -0.071 0.000 2.299 129 Q HA 0.254 4.594 4.340 0.000 0.000 0.246 129 Q C -0.133 175.807 176.000 -0.101 0.000 0.935 129 Q CA -0.034 55.728 55.803 -0.068 0.000 0.887 129 Q CB 0.315 29.023 28.738 -0.050 0.000 1.223 129 Q HN 0.461 nan 8.270 nan 0.000 0.439 130 c N 3.549 122.098 118.600 -0.085 0.000 2.657 130 c HA 0.311 4.881 4.570 0.000 0.000 0.404 130 c C -1.711 172.296 174.090 -0.140 0.000 1.291 130 c CA -0.903 55.356 56.329 -0.116 0.000 2.218 130 c CB -0.395 42.108 42.510 -0.012 0.000 2.687 130 c HN 0.694 nan 8.230 nan 0.000 0.634 131 P HA 0.096 nan 4.420 nan 0.000 0.269 131 P C -0.284 177.007 177.300 -0.015 0.000 1.217 131 P CA 0.198 63.113 63.100 -0.310 0.000 0.783 131 P CB 0.202 31.425 31.700 -0.795 0.000 0.898 132 T N 1.660 116.239 114.554 0.042 0.000 2.871 132 T HA 0.318 4.668 4.350 0.000 0.000 0.296 132 T C 1.323 176.176 174.700 0.256 0.000 0.998 132 T CA 1.418 63.585 62.100 0.112 0.000 1.162 132 T CB -0.484 68.424 68.868 0.066 0.000 0.947 132 T HN 0.824 nan 8.240 nan 0.000 0.536 133 G N 2.257 111.177 108.800 0.200 0.000 2.175 133 G HA2 -0.187 3.773 3.960 0.000 0.000 0.244 133 G HA3 -0.187 3.773 3.960 0.000 0.000 0.244 133 G C -0.295 174.674 174.900 0.114 0.000 0.982 133 G CA -0.585 44.601 45.100 0.142 0.000 0.641 133 G HN 0.629 nan 8.290 nan 0.000 0.527 134 W N 1.299 122.565 121.300 -0.056 0.000 2.689 134 W HA 0.730 5.390 4.660 0.000 0.000 0.340 134 W C 0.584 177.064 176.519 -0.066 0.000 1.060 134 W CA -0.329 56.973 57.345 -0.071 0.000 1.218 134 W CB 1.666 31.076 29.460 -0.084 0.000 1.410 134 W HN 0.541 nan 8.180 nan 0.000 0.528 135 S N 0.410 116.187 115.700 0.127 0.000 2.593 135 S HA 0.661 5.131 4.470 0.000 0.000 0.297 135 S C -0.273 174.357 174.600 0.050 0.000 1.112 135 S CA -0.837 57.399 58.200 0.060 0.000 1.043 135 S CB 1.726 64.932 63.200 0.011 0.000 1.054 135 S HN 0.376 nan 8.310 nan 0.000 0.516 136 S N 0.860 116.576 115.700 0.027 0.000 2.565 136 S HA 0.425 4.895 4.470 0.000 0.000 0.276 136 S C 0.586 175.193 174.600 0.012 0.000 1.326 136 S CA -0.792 57.410 58.200 0.004 0.000 1.045 136 S CB -0.185 63.022 63.200 0.012 0.000 0.918 136 S HN 0.711 nan 8.310 nan 0.000 0.505 137 L N 2.535 123.740 121.223 -0.031 0.000 2.526 137 L HA 0.440 4.780 4.340 0.000 0.000 0.210 137 L C -0.085 176.942 176.870 0.261 0.000 1.048 137 L CA -0.120 54.751 54.840 0.051 0.000 0.852 137 L CB 0.203 42.201 42.059 -0.102 0.000 1.128 137 L HN 0.871 nan 8.230 nan 0.000 0.482 138 W N 0.499 121.823 121.300 0.040 0.000 2.986 138 W HA 0.517 5.178 4.660 0.000 0.000 0.345 138 W C -1.951 174.588 176.519 0.034 0.000 1.191 138 W CA -1.795 55.575 57.345 0.043 0.000 1.170 138 W CB -0.115 29.381 29.460 0.061 0.000 1.438 138 W HN -0.052 nan 8.180 nan 0.000 0.567 139 I N 0.798 121.615 120.570 0.412 0.000 2.957 139 I HA 1.124 5.294 4.170 0.000 0.000 0.310 139 I C 0.212 176.537 176.117 0.347 0.000 1.063 139 I CA -0.501 60.944 61.300 0.242 0.000 1.033 139 I CB 1.769 39.825 38.000 0.093 0.000 1.230 139 I HN 1.241 nan 8.210 nan 0.000 0.447 140 G N 1.019 109.938 108.800 0.198 0.000 2.450 140 G HA2 0.450 4.410 3.960 0.000 0.000 0.273 140 G HA3 0.450 4.410 3.960 0.000 0.000 0.273 140 G C -2.159 172.763 174.900 0.037 0.000 1.221 140 G CA -0.656 44.593 45.100 0.248 0.000 0.900 140 G HN 0.557 nan 8.290 nan 0.000 0.483 141 Y N 0.402 120.936 120.300 0.389 0.000 2.468 141 Y HA 0.596 5.146 4.550 0.000 0.000 0.342 141 Y C 0.528 176.818 175.900 0.651 0.000 1.021 141 Y CA -0.715 57.664 58.100 0.465 0.000 1.079 141 Y CB 2.495 41.229 38.460 0.457 0.000 1.226 141 Y HN 0.301 nan 8.280 nan 0.000 0.460 142 S N 3.552 119.712 115.700 0.767 0.000 2.503 142 S HA 0.105 4.575 4.470 0.000 0.000 0.317 142 S C -0.850 174.173 174.600 0.706 0.000 1.162 142 S CA -0.190 58.416 58.200 0.677 0.000 1.124 142 S CB -0.872 62.603 63.200 0.458 0.000 1.207 142 S HN 0.402 nan 8.310 nan 0.000 0.538 143 F N 4.399 124.519 119.950 0.283 0.000 2.391 143 F HA 0.447 4.974 4.527 0.000 0.000 0.359 143 F C 0.605 176.324 175.800 -0.134 0.000 1.122 143 F CA -0.847 57.014 58.000 -0.230 0.000 1.120 143 F CB 0.973 39.779 39.000 -0.323 0.000 1.142 143 F HN 0.287 nan 8.300 nan 0.000 0.483 144 V N 7.206 126.855 119.914 -0.441 0.000 2.908 144 V HA 0.309 4.429 4.120 0.000 0.000 0.240 144 V C 0.236 175.972 176.094 -0.595 0.000 1.117 144 V CA 1.206 63.256 62.300 -0.417 0.000 1.133 144 V CB 0.295 31.989 31.823 -0.215 0.000 0.857 144 V HN 0.773 nan 8.190 nan 0.000 0.478 145 M N 0.170 119.387 119.600 -0.639 0.000 3.008 145 M HA 0.490 4.970 4.480 0.000 0.000 0.271 145 M C -1.775 174.316 176.300 -0.348 0.000 1.265 145 M CA -0.593 54.317 55.300 -0.650 0.000 0.817 145 M CB 1.792 34.015 32.600 -0.628 0.000 1.638 145 M HN 0.384 nan 8.290 nan 0.000 0.479 146 H N -1.012 117.887 119.070 -0.284 0.000 3.042 146 H HA 0.787 5.343 4.556 0.000 0.000 0.346 146 H C -1.844 173.431 175.328 -0.088 0.000 1.294 146 H CA -0.294 55.779 56.048 0.040 0.000 1.141 146 H CB 1.762 31.442 29.762 -0.135 0.000 1.872 146 H HN 0.997 nan 8.280 nan 0.000 0.541 147 T N -1.479 113.268 114.554 0.321 0.000 2.894 147 T HA 0.609 4.959 4.350 0.000 0.000 0.309 147 T C -0.389 174.479 174.700 0.281 0.000 1.208 147 T CA -0.333 61.851 62.100 0.139 0.000 1.016 147 T CB 2.625 71.578 68.868 0.142 0.000 1.192 147 T HN 0.713 nan 8.240 nan 0.000 0.491 148 S N -0.047 115.743 115.700 0.151 0.000 4.143 148 S HA 0.750 5.220 4.470 0.000 0.000 0.215 148 S C -0.152 174.490 174.600 0.069 0.000 1.163 148 S CA 0.046 58.368 58.200 0.204 0.000 1.458 148 S CB -0.123 63.326 63.200 0.415 0.000 1.636 148 S HN 1.513 nan 8.310 nan 0.000 0.716 149 A N 0.543 123.409 122.820 0.078 0.000 2.566 149 A HA 0.439 4.759 4.320 0.000 0.000 0.245 149 A C 1.412 178.960 177.584 -0.060 0.000 1.056 149 A CA 0.970 52.990 52.037 -0.028 0.000 0.757 149 A CB -1.529 17.380 19.000 -0.152 0.000 0.979 149 A HN 2.085 nan 8.150 nan 0.000 0.508 150 G N 1.287 110.069 108.800 -0.030 0.000 2.180 150 G HA2 0.074 4.034 3.960 0.000 0.000 0.263 150 G HA3 0.074 4.034 3.960 0.000 0.000 0.263 150 G C 1.125 176.004 174.900 -0.034 0.000 0.989 150 G CA 1.235 46.320 45.100 -0.025 0.000 0.692 150 G HN 2.740 nan 8.290 nan 0.000 0.526 151 A N -2.143 120.654 122.820 -0.038 0.000 2.847 151 A HA -0.160 4.160 4.320 0.000 0.000 0.263 151 A C 0.719 178.259 177.584 -0.073 0.000 1.391 151 A CA 2.322 54.336 52.037 -0.038 0.000 0.866 151 A CB -1.382 17.606 19.000 -0.019 0.000 1.057 151 A HN 0.987 nan 8.150 nan 0.000 0.673 152 E N -0.798 119.351 120.200 -0.086 0.000 2.314 152 E HA 0.650 5.000 4.350 0.000 0.000 0.262 152 E C 0.751 177.210 176.600 -0.236 0.000 1.093 152 E CA 0.665 56.985 56.400 -0.133 0.000 0.908 152 E CB 1.509 31.161 29.700 -0.081 0.000 1.091 152 E HN 1.303 nan 8.360 nan 0.000 0.425 153 G N -0.255 108.288 108.800 -0.428 0.000 2.356 153 G HA2 0.385 4.345 3.960 0.000 0.000 0.281 153 G HA3 0.385 4.345 3.960 0.000 0.000 0.281 153 G C -1.066 173.258 174.900 -0.960 0.000 1.246 153 G CA 0.127 44.683 45.100 -0.906 0.000 0.889 153 G HN 0.670 nan 8.290 nan 0.000 0.486 154 S N -2.309 112.620 115.700 -1.285 0.000 2.757 154 S HA 0.957 5.427 4.470 0.000 0.000 0.285 154 S C -0.058 173.901 174.600 -1.068 0.000 1.196 154 S CA 0.398 58.052 58.200 -0.911 0.000 0.856 154 S CB 1.381 64.197 63.200 -0.639 0.000 1.212 154 S HN 2.474 nan 8.310 nan 0.000 0.516 155 G N -0.555 107.867 108.800 -0.630 0.000 2.706 155 G HA2 0.620 4.580 3.960 0.000 0.000 0.307 155 G HA3 0.620 4.580 3.960 0.000 0.000 0.307 155 G C -2.194 172.506 174.900 -0.335 0.000 1.307 155 G CA -0.683 44.088 45.100 -0.549 0.000 0.790 155 G HN 0.619 nan 8.290 nan 0.000 0.503 156 Q N -0.480 119.132 119.800 -0.313 0.000 2.345 156 Q HA 0.675 5.015 4.340 0.000 0.000 0.268 156 Q C -0.204 175.725 176.000 -0.120 0.000 1.054 156 Q CA -0.888 54.814 55.803 -0.168 0.000 0.835 156 Q CB 2.085 30.748 28.738 -0.125 0.000 1.339 156 Q HN 0.863 nan 8.270 nan 0.000 0.447 157 A N 2.398 125.187 122.820 -0.051 0.000 2.409 157 A HA 0.245 4.565 4.320 0.000 0.000 0.267 157 A C 0.962 178.555 177.584 0.015 0.000 1.127 157 A CA -0.262 51.758 52.037 -0.028 0.000 0.795 157 A CB -0.028 18.972 19.000 -0.000 0.000 1.061 157 A HN 0.847 nan 8.150 nan 0.000 0.502 158 L N 1.946 123.169 121.223 -0.000 0.000 2.353 158 L HA -0.173 4.167 4.340 0.000 0.000 0.220 158 L C 2.327 179.313 176.870 0.193 0.000 1.133 158 L CA 1.347 56.223 54.840 0.060 0.000 0.798 158 L CB -0.181 41.850 42.059 -0.046 0.000 0.922 158 L HN 0.842 nan 8.230 nan 0.000 0.445 159 A N -1.686 121.192 122.820 0.096 0.000 2.348 159 A HA 0.114 4.434 4.320 0.000 0.000 0.224 159 A C 1.063 178.679 177.584 0.054 0.000 1.227 159 A CA -0.019 52.054 52.037 0.060 0.000 0.885 159 A CB 0.102 19.116 19.000 0.023 0.000 0.933 159 A HN 0.220 nan 8.150 nan 0.000 0.506 160 S N -0.024 115.728 115.700 0.086 0.000 2.586 160 S HA 0.418 4.888 4.470 0.000 0.000 0.274 160 S C -1.823 172.849 174.600 0.120 0.000 1.281 160 S CA -1.351 56.905 58.200 0.093 0.000 1.035 160 S CB 1.083 64.339 63.200 0.094 0.000 0.962 160 S HN 0.060 nan 8.310 nan 0.000 0.512 161 P HA 0.020 nan 4.420 nan 0.000 0.221 161 P C 1.340 178.856 177.300 0.359 0.000 1.145 161 P CA 0.935 64.127 63.100 0.152 0.000 0.795 161 P CB -0.141 31.636 31.700 0.129 0.000 0.775 162 G N -0.134 108.849 108.800 0.304 0.000 2.509 162 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 162 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 162 G C 1.381 176.472 174.900 0.318 0.000 1.124 162 G CA 0.897 46.189 45.100 0.320 0.000 0.776 162 G HN 0.412 nan 8.290 nan 0.000 0.547 163 S N -1.900 113.976 115.700 0.293 0.000 2.593 163 S HA 0.148 4.618 4.470 0.000 0.000 0.217 163 S C 0.648 175.544 174.600 0.493 0.000 0.966 163 S CA -0.218 58.174 58.200 0.319 0.000 0.914 163 S CB -0.209 63.158 63.200 0.278 0.000 0.776 163 S HN 0.154 nan 8.310 nan 0.000 0.523 164 c N 2.628 121.517 118.600 0.482 0.000 2.492 164 c HA 0.567 5.137 4.570 0.000 0.000 0.284 164 c C -0.199 174.258 174.090 0.612 0.000 1.082 164 c CA -1.145 55.501 56.329 0.528 0.000 1.555 164 c CB -1.387 41.346 42.510 0.372 0.000 1.798 164 c HN 0.621 nan 8.230 nan 0.000 0.413 165 L N 5.111 126.666 121.223 0.554 0.000 2.331 165 L HA 0.275 4.615 4.340 0.000 0.000 0.278 165 L C 1.417 178.549 176.870 0.436 0.000 1.106 165 L CA 0.147 55.239 54.840 0.420 0.000 0.824 165 L CB 1.084 43.338 42.059 0.325 0.000 1.142 165 L HN 0.668 nan 8.230 nan 0.000 0.443 166 E N 1.709 122.058 120.200 0.247 0.000 2.204 166 E HA -0.160 4.190 4.350 0.000 0.000 0.194 166 E C 0.232 177.015 176.600 0.305 0.000 0.989 166 E CA 0.834 57.367 56.400 0.222 0.000 0.824 166 E CB 0.265 29.953 29.700 -0.021 0.000 0.756 166 E HN 0.535 nan 8.360 nan 0.000 0.477 167 E N 0.260 120.605 120.200 0.240 0.000 2.224 167 E HA 0.173 4.523 4.350 0.000 0.000 0.265 167 E C -1.252 175.389 176.600 0.067 0.000 0.878 167 E CA -0.717 55.784 56.400 0.169 0.000 0.759 167 E CB 0.854 30.600 29.700 0.077 0.000 1.164 167 E HN -0.075 nan 8.360 nan 0.000 0.414 168 F N 4.716 124.435 119.950 -0.385 0.000 2.529 168 F HA 0.381 4.908 4.527 0.000 0.000 0.365 168 F C -0.526 175.086 175.800 -0.314 0.000 1.102 168 F CA 0.071 57.714 58.000 -0.596 0.000 1.271 168 F CB 0.521 38.746 39.000 -1.291 0.000 1.120 168 F HN 0.390 nan 8.300 nan 0.000 0.579 169 R N 3.881 123.740 120.500 -1.068 0.000 2.564 169 R HA 0.147 4.487 4.340 0.000 0.000 0.284 169 R C 0.543 176.336 176.300 -0.845 0.000 1.031 169 R CA 0.055 55.750 56.100 -0.676 0.000 0.904 169 R CB 1.518 31.670 30.300 -0.245 0.000 1.199 169 R HN 0.806 nan 8.270 nan 0.000 0.443 170 S N 0.728 116.081 115.700 -0.579 0.000 2.423 170 S HA -0.027 4.443 4.470 0.000 0.000 0.231 170 S C 0.941 175.509 174.600 -0.054 0.000 1.014 170 S CA 0.829 58.877 58.200 -0.254 0.000 0.965 170 S CB 0.236 63.398 63.200 -0.063 0.000 0.785 170 S HN 0.615 nan 8.310 nan 0.000 0.495 171 A N 2.320 125.081 122.820 -0.098 0.000 2.842 171 A HA 0.602 4.922 4.320 0.000 0.000 0.339 171 A C -1.804 175.798 177.584 0.030 0.000 1.177 171 A CA -1.364 50.651 52.037 -0.036 0.000 0.797 171 A CB 0.911 19.846 19.000 -0.110 0.000 1.094 171 A HN 0.307 nan 8.150 nan 0.000 0.474 172 P HA 0.093 nan 4.420 nan 0.000 0.241 172 P C -0.188 177.273 177.300 0.268 0.000 1.191 172 P CA 0.604 63.756 63.100 0.086 0.000 0.771 172 P CB -0.317 31.305 31.700 -0.130 0.000 0.929 173 F N -1.440 118.620 119.950 0.183 0.000 2.613 173 F HA 0.699 5.226 4.527 0.000 0.000 0.314 173 F C -1.021 174.861 175.800 0.136 0.000 1.075 173 F CA -2.222 55.885 58.000 0.177 0.000 0.945 173 F CB 0.781 39.864 39.000 0.140 0.000 1.310 173 F HN -0.343 nan 8.300 nan 0.000 0.467 174 I N 1.694 122.356 120.570 0.152 0.000 2.603 174 I HA 0.400 4.570 4.170 0.000 0.000 0.300 174 I C -1.025 175.143 176.117 0.085 0.000 1.017 174 I CA -0.551 60.598 61.300 -0.252 0.000 1.098 174 I CB 1.904 39.683 38.000 -0.368 0.000 1.279 174 I HN 0.981 nan 8.210 nan 0.000 0.437 175 E N 6.000 126.173 120.200 -0.046 0.000 2.156 175 E HA 0.421 4.771 4.350 0.000 0.000 0.279 175 E C -1.505 174.864 176.600 -0.384 0.000 0.965 175 E CA -0.456 55.834 56.400 -0.183 0.000 0.789 175 E CB 1.177 30.938 29.700 0.102 0.000 1.098 175 E HN 0.631 nan 8.360 nan 0.000 0.397 176 c N 3.143 121.430 118.600 -0.521 0.000 2.719 176 c HA 0.614 5.184 4.570 0.000 0.000 0.327 176 c C -0.785 172.862 174.090 -0.739 0.000 1.238 176 c CA -0.676 55.348 56.329 -0.509 0.000 1.727 176 c CB 0.845 43.311 42.510 -0.073 0.000 2.256 176 c HN 0.868 nan 8.230 nan 0.000 0.489 177 H N -1.008 117.982 119.070 -0.134 0.000 2.865 177 H HA 0.457 5.013 4.556 0.000 0.000 0.372 177 H C 1.016 176.207 175.328 -0.228 0.000 1.173 177 H CA -0.051 55.853 56.048 -0.240 0.000 1.147 177 H CB 0.990 30.579 29.762 -0.288 0.000 1.805 177 H HN 0.753 nan 8.280 nan 0.000 0.553 178 G N 0.504 109.208 108.800 -0.160 0.000 2.462 178 G HA2 -0.286 3.674 3.960 0.000 0.000 0.220 178 G HA3 -0.286 3.674 3.960 0.000 0.000 0.220 178 G C 1.356 176.129 174.900 -0.212 0.000 1.121 178 G CA 0.870 45.815 45.100 -0.259 0.000 0.758 178 G HN 0.730 nan 8.290 nan 0.000 0.559 179 R N -0.197 120.221 120.500 -0.137 0.000 2.316 179 R HA 0.267 4.607 4.340 0.000 0.000 0.202 179 R C 1.608 177.863 176.300 -0.076 0.000 1.029 179 R CA 0.938 56.972 56.100 -0.111 0.000 1.018 179 R CB -0.285 29.954 30.300 -0.102 0.000 0.888 179 R HN 0.468 nan 8.270 nan 0.000 0.471 180 G N 0.548 109.310 108.800 -0.064 0.000 2.163 180 G HA2 -0.269 3.692 3.960 0.000 0.000 0.213 180 G HA3 -0.269 3.692 3.960 0.000 0.000 0.213 180 G C 0.152 175.048 174.900 -0.007 0.000 0.991 180 G CA 0.148 45.223 45.100 -0.041 0.000 0.653 180 G HN 0.594 nan 8.290 nan 0.000 0.518 181 T N -1.997 112.579 114.554 0.037 0.000 2.945 181 T HA 0.737 5.087 4.350 0.000 0.000 0.286 181 T C -0.000 174.719 174.700 0.032 0.000 1.025 181 T CA -0.247 61.895 62.100 0.069 0.000 1.039 181 T CB 2.829 71.787 68.868 0.150 0.000 1.068 181 T HN 0.793 nan 8.240 nan 0.000 0.497 182 c N 1.839 120.410 118.600 -0.048 0.000 2.994 182 c HA 0.947 5.517 4.570 0.000 0.000 0.305 182 c C -0.378 173.600 174.090 -0.186 0.000 1.251 182 c CA -0.650 55.580 56.329 -0.165 0.000 1.478 182 c CB 1.721 44.100 42.510 -0.219 0.000 1.922 182 c HN 1.157 nan 8.230 nan 0.000 0.472 183 N N -0.693 117.883 118.700 -0.206 0.000 3.533 183 N HA 0.356 5.096 4.740 0.000 0.000 0.229 183 N C -2.200 173.069 175.510 -0.402 0.000 1.418 183 N CA -0.575 52.279 53.050 -0.328 0.000 0.880 183 N CB 0.621 38.898 38.487 -0.349 0.000 1.415 183 N HN 0.619 nan 8.380 nan 0.000 0.491 184 Y N 0.713 120.811 120.300 -0.337 0.000 2.334 184 Y HA 0.510 5.060 4.550 -0.000 0.000 0.328 184 Y C -0.445 175.197 175.900 -0.430 0.000 1.130 184 Y CA -0.007 57.964 58.100 -0.215 0.000 1.163 184 Y CB 1.014 39.389 38.460 -0.141 0.000 1.207 184 Y HN 0.337 nan 8.280 nan 0.000 0.471 185 Y N -0.329 120.075 120.300 0.173 0.000 2.524 185 Y HA 0.482 5.032 4.550 -0.000 0.000 0.344 185 Y C 0.874 176.847 175.900 0.121 0.000 1.012 185 Y CA -0.962 57.219 58.100 0.136 0.000 1.068 185 Y CB 1.912 40.455 38.460 0.139 0.000 1.249 185 Y HN 0.691 nan 8.280 nan 0.000 0.468 186 A N 1.357 124.316 122.820 0.232 0.000 2.024 186 A HA -0.227 4.093 4.320 0.000 0.000 0.220 186 A C 1.559 179.248 177.584 0.175 0.000 1.164 186 A CA 2.052 54.197 52.037 0.180 0.000 0.643 186 A CB -0.668 18.421 19.000 0.148 0.000 0.806 186 A HN 0.806 nan 8.150 nan 0.000 0.451 187 N N 0.216 118.976 118.700 0.100 0.000 2.314 187 N HA 0.270 5.010 4.740 0.000 0.000 0.200 187 N C 0.193 175.570 175.510 -0.222 0.000 1.135 187 N CA 0.595 53.531 53.050 -0.190 0.000 0.835 187 N CB -0.426 37.962 38.487 -0.165 0.000 0.989 187 N HN 0.292 nan 8.380 nan 0.000 0.478 188 A N 1.030 123.911 122.820 0.101 0.000 2.437 188 A HA 0.297 4.617 4.320 0.000 0.000 0.303 188 A C -0.837 176.978 177.584 0.385 0.000 1.324 188 A CA -0.496 51.671 52.037 0.216 0.000 0.983 188 A CB -0.554 18.479 19.000 0.056 0.000 1.142 188 A HN 0.395 nan 8.150 nan 0.000 0.541 189 Y N 1.925 122.435 120.300 0.350 0.000 2.342 189 Y HA 0.433 4.983 4.550 0.000 0.000 0.334 189 Y C 0.826 176.964 175.900 0.396 0.000 1.067 189 Y CA -0.818 57.425 58.100 0.237 0.000 1.128 189 Y CB 2.058 40.581 38.460 0.105 0.000 1.200 189 Y HN 0.737 nan 8.280 nan 0.000 0.464 190 S N 2.756 118.704 115.700 0.413 0.000 2.473 190 S HA 0.634 5.104 4.470 0.000 0.000 0.307 190 S C -1.217 173.483 174.600 0.168 0.000 1.094 190 S CA -0.724 57.773 58.200 0.496 0.000 1.070 190 S CB 0.722 64.265 63.200 0.572 0.000 1.019 190 S HN 0.395 nan 8.310 nan 0.000 0.480 191 F N 1.777 121.759 119.950 0.053 0.000 2.443 191 F HA 0.711 5.238 4.527 0.000 0.000 0.335 191 F C -0.510 175.186 175.800 -0.172 0.000 1.104 191 F CA -0.684 57.334 58.000 0.030 0.000 1.013 191 F CB 1.229 40.208 39.000 -0.035 0.000 1.136 191 F HN 0.642 nan 8.300 nan 0.000 0.470 192 W N 3.107 124.616 121.300 0.348 0.000 2.950 192 W HA 0.666 5.326 4.660 -0.000 0.000 0.340 192 W C -1.198 175.442 176.519 0.202 0.000 1.139 192 W CA -0.971 56.565 57.345 0.319 0.000 1.188 192 W CB 0.866 30.557 29.460 0.385 0.000 1.426 192 W HN 0.182 nan 8.180 nan 0.000 0.531 193 L N 2.919 124.366 121.223 0.372 0.000 2.453 193 L HA 0.418 4.758 4.340 0.000 0.000 0.272 193 L C 0.786 177.794 176.870 0.231 0.000 1.182 193 L CA -0.286 54.677 54.840 0.204 0.000 0.858 193 L CB 0.082 42.197 42.059 0.094 0.000 1.120 193 L HN 0.631 nan 8.230 nan 0.000 0.474 194 A N 2.141 125.055 122.820 0.156 0.000 2.252 194 A HA 0.593 4.914 4.320 0.000 0.000 0.305 194 A C 0.123 177.761 177.584 0.089 0.000 1.097 194 A CA -0.411 51.703 52.037 0.128 0.000 0.849 194 A CB 0.758 19.817 19.000 0.099 0.000 1.142 194 A HN 0.710 nan 8.150 nan 0.000 0.499 195 T N -0.358 114.238 114.554 0.071 0.000 2.817 195 T HA 0.600 4.950 4.350 0.000 0.000 0.293 195 T C -0.315 174.401 174.700 0.027 0.000 0.964 195 T CA -0.351 61.774 62.100 0.041 0.000 1.085 195 T CB 0.268 69.145 68.868 0.016 0.000 0.921 195 T HN 0.334 nan 8.240 nan 0.000 0.502 196 I N 2.450 123.028 120.570 0.014 0.000 2.447 196 I HA 0.347 4.517 4.170 0.000 0.000 0.287 196 I C 0.128 176.243 176.117 -0.002 0.000 1.023 196 I CA -0.951 60.349 61.300 -0.000 0.000 1.083 196 I CB 1.751 39.740 38.000 -0.018 0.000 1.245 196 I HN 0.712 nan 8.210 nan 0.000 0.434 197 E N 4.824 125.024 120.200 -0.001 0.000 2.338 197 E HA 0.137 4.487 4.350 0.000 0.000 0.272 197 E C 1.085 177.689 176.600 0.007 0.000 1.029 197 E CA -0.220 56.181 56.400 0.003 0.000 0.872 197 E CB 1.669 31.372 29.700 0.006 0.000 1.015 197 E HN 0.446 nan 8.360 nan 0.000 0.417 198 R N 2.137 122.645 120.500 0.013 0.000 2.117 198 R HA -0.178 4.162 4.340 0.000 0.000 0.243 198 R C 1.686 178.014 176.300 0.046 0.000 1.143 198 R CA 2.051 58.167 56.100 0.028 0.000 0.968 198 R CB -0.113 30.205 30.300 0.030 0.000 0.863 198 R HN 0.495 nan 8.270 nan 0.000 0.444 199 S N -0.294 115.429 115.700 0.038 0.000 2.555 199 S HA -0.004 4.466 4.470 0.000 0.000 0.230 199 S C 0.979 175.611 174.600 0.053 0.000 0.978 199 S CA 0.578 58.807 58.200 0.049 0.000 0.934 199 S CB 0.244 63.464 63.200 0.034 0.000 0.766 199 S HN 0.339 nan 8.310 nan 0.000 0.533 200 E N 0.599 120.818 120.200 0.033 0.000 2.498 200 E HA 0.298 4.648 4.350 0.000 0.000 0.203 200 E C 1.456 178.046 176.600 -0.017 0.000 1.013 200 E CA -0.044 56.367 56.400 0.018 0.000 0.927 200 E CB -0.233 29.471 29.700 0.006 0.000 1.012 200 E HN 0.591 nan 8.360 nan 0.000 0.482 201 M N -0.311 119.269 119.600 -0.034 0.000 2.082 201 M HA -0.138 4.342 4.480 0.000 0.000 0.258 201 M C 0.638 176.683 176.300 -0.424 0.000 1.069 201 M CA 1.707 56.876 55.300 -0.218 0.000 1.102 201 M CB -0.289 32.190 32.600 -0.202 0.000 1.336 201 M HN -0.005 nan 8.290 nan 0.000 0.404 202 F N 0.613 120.567 119.950 0.006 0.000 2.983 202 F HA 0.292 4.819 4.527 0.000 0.000 0.307 202 F C 0.123 175.927 175.800 0.006 0.000 1.218 202 F CA -0.352 57.651 58.000 0.006 0.000 1.323 202 F CB 0.104 39.106 39.000 0.003 0.000 0.989 202 F HN -0.216 nan 8.300 nan 0.000 0.509 203 K N 0.667 121.111 120.400 0.073 0.000 2.385 203 K HA 0.299 4.619 4.320 0.000 0.000 0.248 203 K C -0.382 176.232 176.600 0.023 0.000 0.955 203 K CA -1.058 55.264 56.287 0.057 0.000 0.816 203 K CB 2.390 34.917 32.500 0.045 0.000 1.250 203 K HN 0.049 nan 8.250 nan 0.000 0.434 204 K N 2.599 123.015 120.400 0.026 0.000 2.484 204 K HA 0.065 4.385 4.320 0.000 0.000 0.280 204 K C -2.091 174.513 176.600 0.007 0.000 1.013 204 K CA -0.825 55.471 56.287 0.015 0.000 1.029 204 K CB 0.078 32.589 32.500 0.019 0.000 0.902 204 K HN 0.163 nan 8.250 nan 0.000 0.481 205 P HA 0.011 nan 4.420 nan 0.000 0.268 205 P C -1.134 176.170 177.300 0.007 0.000 1.205 205 P CA -0.019 63.082 63.100 0.001 0.000 0.771 205 P CB 0.739 32.439 31.700 -0.000 0.000 0.858 206 T N 4.567 119.126 114.554 0.008 0.000 2.727 206 T HA 0.313 4.663 4.350 0.000 0.000 0.298 206 T C -1.952 172.752 174.700 0.006 0.000 0.942 206 T CA -0.997 61.108 62.100 0.009 0.000 0.997 206 T CB -0.258 68.617 68.868 0.012 0.000 0.917 206 T HN 0.301 nan 8.240 nan 0.000 0.487 207 P HA 0.307 nan 4.420 nan 0.000 0.267 207 P C -0.640 176.652 177.300 -0.013 0.000 1.200 207 P CA -0.189 62.909 63.100 -0.003 0.000 0.772 207 P CB 0.525 32.223 31.700 -0.003 0.000 0.855 208 S N 0.524 116.209 115.700 -0.025 0.000 2.546 208 S HA 0.537 5.007 4.470 0.000 0.000 0.272 208 S C -1.159 173.399 174.600 -0.070 0.000 1.140 208 S CA -0.548 57.621 58.200 -0.051 0.000 0.920 208 S CB 0.979 64.142 63.200 -0.062 0.000 1.083 208 S HN 0.326 nan 8.310 nan 0.000 0.476 209 T N 5.129 119.634 114.554 -0.082 0.000 2.791 209 T HA 0.529 4.879 4.350 0.000 0.000 0.288 209 T C -0.733 173.894 174.700 -0.121 0.000 0.999 209 T CA -0.357 61.692 62.100 -0.085 0.000 0.952 209 T CB 0.389 69.222 68.868 -0.058 0.000 0.938 209 T HN 0.503 nan 8.240 nan 0.000 0.444 210 L N 3.375 124.512 121.223 -0.143 0.000 2.325 210 L HA 0.645 4.985 4.340 0.000 0.000 0.278 210 L C 0.251 177.051 176.870 -0.118 0.000 1.023 210 L CA -0.983 53.747 54.840 -0.183 0.000 0.811 210 L CB 1.576 43.473 42.059 -0.269 0.000 1.249 210 L HN 0.365 nan 8.230 nan 0.000 0.431 211 K N 1.101 121.438 120.400 -0.104 0.000 2.352 211 K HA 0.719 5.039 4.320 0.000 0.000 0.240 211 K C -0.527 176.038 176.600 -0.059 0.000 1.017 211 K CA -1.011 55.236 56.287 -0.066 0.000 0.851 211 K CB 1.882 34.351 32.500 -0.052 0.000 1.261 211 K HN 0.645 nan 8.250 nan 0.000 0.451 212 A N 0.424 123.221 122.820 -0.039 0.000 2.608 212 A HA 0.265 4.585 4.320 0.000 0.000 0.239 212 A C 1.185 178.748 177.584 -0.036 0.000 1.018 212 A CA 1.534 53.553 52.037 -0.031 0.000 0.766 212 A CB -1.143 17.843 19.000 -0.024 0.000 0.928 212 A HN 0.971 nan 8.150 nan 0.000 0.512 213 G N 1.203 109.980 108.800 -0.038 0.000 2.213 213 G HA2 -0.240 3.720 3.960 0.000 0.000 0.236 213 G HA3 -0.240 3.720 3.960 0.000 0.000 0.236 213 G C 0.300 175.180 174.900 -0.033 0.000 0.991 213 G CA 0.866 45.946 45.100 -0.033 0.000 0.629 213 G HN 1.731 nan 8.290 nan 0.000 0.517 214 E N -0.064 120.107 120.200 -0.048 0.000 2.846 214 E HA 0.449 4.799 4.350 0.000 0.000 0.211 214 E C 1.628 178.197 176.600 -0.051 0.000 0.975 214 E CA -0.305 56.088 56.400 -0.011 0.000 1.211 214 E CB -0.161 29.520 29.700 -0.031 0.000 1.052 214 E HN 0.393 nan 8.360 nan 0.000 0.487 215 L N 0.468 121.595 121.223 -0.159 0.000 2.056 215 L HA 0.156 4.496 4.340 0.000 0.000 0.202 215 L C 2.638 179.158 176.870 -0.582 0.000 1.086 215 L CA 0.639 55.279 54.840 -0.333 0.000 0.758 215 L CB -0.510 41.370 42.059 -0.299 0.000 0.912 215 L HN 0.070 nan 8.230 nan 0.000 0.446 216 R N 0.141 120.182 120.500 -0.764 0.000 2.133 216 R HA -0.188 4.152 4.340 0.000 0.000 0.247 216 R C 2.190 178.332 176.300 -0.263 0.000 1.151 216 R CA 2.117 57.757 56.100 -0.767 0.000 0.971 216 R CB -0.575 29.448 30.300 -0.463 0.000 0.866 216 R HN 0.567 nan 8.270 nan 0.000 0.447 217 T N -3.280 111.189 114.554 -0.142 0.000 3.118 217 T HA -0.050 4.300 4.350 0.000 0.000 0.260 217 T C 0.651 175.191 174.700 -0.266 0.000 1.139 217 T CA 0.928 62.949 62.100 -0.132 0.000 1.085 217 T CB -0.082 68.704 68.868 -0.136 0.000 0.934 217 T HN 0.345 nan 8.240 nan 0.000 0.518 218 H N -0.243 118.734 119.070 -0.155 0.000 2.581 218 H HA 0.577 5.133 4.556 0.000 0.000 0.275 218 H C -0.397 174.881 175.328 -0.083 0.000 1.126 218 H CA -0.468 55.518 56.048 -0.104 0.000 1.097 218 H CB 0.457 30.157 29.762 -0.104 0.000 1.626 218 H HN 0.208 nan 8.280 nan 0.000 0.565 219 V N 0.519 120.426 119.914 -0.011 0.000 2.581 219 V HA 0.239 4.359 4.120 0.000 0.000 0.303 219 V C 0.545 176.726 176.094 0.144 0.000 1.041 219 V CA -1.003 61.338 62.300 0.068 0.000 0.907 219 V CB 1.987 33.788 31.823 -0.037 0.000 0.994 219 V HN 0.334 nan 8.190 nan 0.000 0.442 220 S N 4.479 120.297 115.700 0.197 0.000 2.563 220 S HA 0.245 4.715 4.470 0.000 0.000 0.284 220 S C 0.105 174.814 174.600 0.183 0.000 1.331 220 S CA -0.297 58.006 58.200 0.171 0.000 1.047 220 S CB 0.167 63.485 63.200 0.197 0.000 0.859 220 S HN 0.606 nan 8.310 nan 0.000 0.514 221 R N 1.481 122.026 120.500 0.074 0.000 2.674 221 R HA 0.697 5.037 4.340 0.000 0.000 0.266 221 R C -0.107 176.223 176.300 0.052 0.000 1.016 221 R CA -0.600 55.481 56.100 -0.032 0.000 1.062 221 R CB 0.479 30.690 30.300 -0.149 0.000 1.142 221 R HN 0.904 nan 8.270 nan 0.000 0.517 222 c N -1.386 117.211 118.600 -0.004 0.000 3.291 222 c HA 0.733 5.303 4.570 0.000 0.000 0.316 222 c C -0.983 173.049 174.090 -0.097 0.000 1.391 222 c CA -0.872 55.404 56.329 -0.089 0.000 1.394 222 c CB 1.935 44.372 42.510 -0.121 0.000 1.744 222 c HN 0.804 nan 8.230 nan 0.000 0.461 223 Q N 0.553 120.242 119.800 -0.186 0.000 2.309 223 Q HA 0.663 5.003 4.340 0.000 0.000 0.273 223 Q C -1.871 173.952 176.000 -0.295 0.000 1.040 223 Q CA -0.403 55.294 55.803 -0.175 0.000 0.834 223 Q CB 2.410 31.069 28.738 -0.131 0.000 1.345 223 Q HN 0.795 nan 8.270 nan 0.000 0.414 224 V N 3.272 122.911 119.914 -0.459 0.000 2.407 224 V HA 0.487 4.607 4.120 0.000 0.000 0.278 224 V C -0.358 175.510 176.094 -0.378 0.000 1.037 224 V CA -0.313 61.626 62.300 -0.603 0.000 0.900 224 V CB 0.985 31.980 31.823 -1.380 0.000 0.983 224 V HN 0.871 nan 8.190 nan 0.000 0.459 225 c N 5.508 123.986 118.600 -0.204 0.000 2.779 225 c HA 0.776 5.346 4.570 0.000 0.000 0.314 225 c C -0.086 174.110 174.090 0.176 0.000 1.231 225 c CA -0.881 55.450 56.329 0.004 0.000 1.652 225 c CB 1.565 44.109 42.510 0.056 0.000 2.198 225 c HN 0.931 nan 8.230 nan 0.000 0.483 226 M N 2.299 122.006 119.600 0.178 0.000 2.327 226 M HA 0.477 4.957 4.480 0.000 0.000 0.298 226 M C -0.101 176.046 176.300 -0.254 0.000 1.065 226 M CA -0.256 55.041 55.300 -0.005 0.000 0.916 226 M CB 1.191 33.737 32.600 -0.090 0.000 1.630 226 M HN 0.749 nan 8.290 nan 0.000 0.442 227 R N 0.000 119.974 120.500 -0.877 0.000 2.786 227 R HA 0.000 4.340 4.340 0.000 0.000 0.208 227 R CA 0.000 55.342 56.100 -1.263 0.000 0.921 227 R CB 0.000 29.376 30.300 -1.540 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535