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 1t8l_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGVPAIQPVL SXXXXIVNGE EAVPGSWPWQ VSLQDKTGFH FcGGSLINEN DATA SEQUENCE WVVTAAHcGV TTSDVVVAGE FDQGSSSEKI QKLKIAKVFK NSKYNSLTIN DATA SEQUENCE NDITLLKLST AASFSQTVSA VcLPSASDDF AAGTTcVTTG WGLTRYXXAN DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE cKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN 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 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.158 174.090 0.114 0.000 1.270 1 c CA 0.000 56.405 56.329 0.126 0.000 1.963 1 c CB 0.000 42.554 42.510 0.074 0.000 2.134 2 G N 0.153 109.012 108.800 0.099 0.000 2.186 2 G HA2 -0.102 3.860 3.960 0.003 0.000 0.266 2 G HA3 -0.102 3.860 3.960 0.003 0.000 0.266 2 G C -0.143 175.006 174.900 0.415 0.000 0.982 2 G CA 0.569 45.753 45.100 0.140 0.000 0.670 2 G HN 1.989 nan 8.290 nan 0.000 0.533 3 V N 1.688 121.825 119.914 0.372 0.000 2.305 3 V HA 0.384 4.506 4.120 0.003 0.000 0.275 3 V C -1.850 174.396 176.094 0.253 0.000 1.020 3 V CA -1.498 60.981 62.300 0.300 0.000 0.811 3 V CB 1.682 33.601 31.823 0.159 0.000 1.031 3 V HN 0.136 nan 8.190 nan 0.000 0.439 4 P HA 0.234 nan 4.420 nan 0.000 0.271 4 P C 0.816 178.096 177.300 -0.033 0.000 1.220 4 P CA -0.057 63.042 63.100 -0.002 0.000 0.768 4 P CB 1.295 32.869 31.700 -0.210 0.000 0.848 5 A N 4.106 126.891 122.820 -0.059 0.000 1.969 5 A HA -0.039 4.282 4.320 0.003 0.000 0.218 5 A C 0.942 178.473 177.584 -0.089 0.000 1.169 5 A CA 1.033 53.039 52.037 -0.051 0.000 0.635 5 A CB -0.635 18.337 19.000 -0.047 0.000 0.810 5 A HN 0.558 nan 8.150 nan 0.000 0.445 6 I N 1.154 121.634 120.570 -0.151 0.000 2.328 6 I HA 0.146 4.318 4.170 0.003 0.000 0.287 6 I C -0.582 175.388 176.117 -0.245 0.000 1.012 6 I CA -0.665 60.522 61.300 -0.188 0.000 1.195 6 I CB 1.321 39.185 38.000 -0.227 0.000 1.350 6 I HN 0.168 nan 8.210 nan 0.000 0.464 7 Q N 7.827 127.517 119.800 -0.183 0.000 2.311 7 Q HA 0.212 4.554 4.340 0.003 0.000 0.272 7 Q C -2.119 173.711 176.000 -0.284 0.000 1.012 7 Q CA -1.322 54.369 55.803 -0.186 0.000 0.891 7 Q CB 0.595 29.280 28.738 -0.088 0.000 1.201 7 Q HN 0.362 nan 8.270 nan 0.000 0.391 8 P HA 0.182 nan 4.420 nan 0.000 0.274 8 P C -0.711 176.474 177.300 -0.192 0.000 1.237 8 P CA -0.341 62.457 63.100 -0.503 0.000 0.793 8 P CB 0.942 32.007 31.700 -1.058 0.000 0.977 9 V N 3.317 123.160 119.914 -0.119 0.000 2.376 9 V HA 0.314 4.436 4.120 0.003 0.000 0.287 9 V C 0.204 176.318 176.094 0.033 0.000 1.015 9 V CA -0.456 61.828 62.300 -0.027 0.000 0.834 9 V CB 1.129 32.928 31.823 -0.040 0.000 1.001 9 V HN 0.369 nan 8.190 nan 0.000 0.428 10 L N 3.381 124.651 121.223 0.078 0.000 2.329 10 L HA 0.596 4.937 4.340 0.003 0.000 0.279 10 L C 0.654 177.567 176.870 0.071 0.000 1.014 10 L CA -0.073 54.828 54.840 0.101 0.000 0.814 10 L CB 2.101 44.256 42.059 0.161 0.000 1.257 10 L HN 0.551 nan 8.230 nan 0.000 0.424 17 V N 5.705 125.627 119.914 0.014 0.000 2.498 17 V HA 0.275 4.396 4.120 0.003 0.000 0.279 17 V C 0.900 176.999 176.094 0.009 0.000 1.048 17 V CA 0.077 62.389 62.300 0.021 0.000 0.967 17 V CB 1.170 33.015 31.823 0.035 0.000 0.988 17 V HN 0.979 nan 8.190 nan 0.000 0.473 18 N N 2.824 121.529 118.700 0.009 0.000 2.741 18 N HA -0.147 4.595 4.740 0.003 0.000 0.250 18 N C 0.334 175.843 175.510 -0.002 0.000 1.115 18 N CA 1.076 54.129 53.050 0.005 0.000 0.724 18 N CB -0.915 37.576 38.487 0.006 0.000 1.090 18 N HN 0.987 nan 8.380 nan 0.000 0.558 19 G N -0.706 108.088 108.800 -0.010 0.000 2.574 19 G HA2 0.617 4.579 3.960 0.003 0.000 0.248 19 G HA3 0.617 4.579 3.960 0.003 0.000 0.248 19 G C -0.375 174.518 174.900 -0.011 0.000 1.422 19 G CA 0.103 45.191 45.100 -0.020 0.000 1.051 19 G HN 0.554 nan 8.290 nan 0.000 0.560 20 E N -1.481 118.712 120.200 -0.012 0.000 2.429 20 E HA 0.416 4.768 4.350 0.003 0.000 0.276 20 E C -1.112 175.494 176.600 0.009 0.000 0.953 20 E CA -0.837 55.566 56.400 0.005 0.000 0.787 20 E CB 1.891 31.602 29.700 0.019 0.000 1.307 20 E HN 0.405 nan 8.360 nan 0.000 0.458 21 E N 0.646 120.865 120.200 0.032 0.000 2.360 21 E HA 0.332 4.684 4.350 0.003 0.000 0.269 21 E C -0.754 175.911 176.600 0.108 0.000 1.022 21 E CA -0.239 56.203 56.400 0.071 0.000 0.887 21 E CB 0.794 30.558 29.700 0.106 0.000 0.990 21 E HN 0.544 nan 8.360 nan 0.000 0.426 22 A N 3.558 126.476 122.820 0.163 0.000 2.271 22 A HA 0.317 4.639 4.320 0.003 0.000 0.288 22 A C -0.397 177.220 177.584 0.055 0.000 1.094 22 A CA -0.685 51.447 52.037 0.158 0.000 0.828 22 A CB 0.968 20.125 19.000 0.262 0.000 1.091 22 A HN 0.506 nan 8.150 nan 0.000 0.493 23 V N 2.698 122.545 119.914 -0.110 0.000 2.572 23 V HA 0.140 4.261 4.120 0.003 0.000 0.291 23 V C -2.034 173.808 176.094 -0.420 0.000 1.039 23 V CA -0.803 61.342 62.300 -0.259 0.000 1.055 23 V CB 0.618 32.284 31.823 -0.261 0.000 0.969 23 V HN 0.729 nan 8.190 nan 0.000 0.482 24 P HA 0.101 nan 4.420 nan 0.000 0.260 24 P C 0.949 177.982 177.300 -0.443 0.000 1.172 24 P CA 1.535 64.072 63.100 -0.938 0.000 0.760 24 P CB 0.307 31.364 31.700 -1.072 0.000 0.773 25 G N 3.021 111.653 108.800 -0.279 0.000 2.189 25 G HA2 -0.326 3.635 3.960 0.003 0.000 0.267 25 G HA3 -0.326 3.635 3.960 0.003 0.000 0.267 25 G C 1.100 175.788 174.900 -0.353 0.000 0.975 25 G CA 0.614 45.575 45.100 -0.232 0.000 0.644 25 G HN 0.599 nan 8.290 nan 0.000 0.537 26 S N -1.805 113.605 115.700 -0.483 0.000 2.561 26 S HA 0.167 4.639 4.470 0.003 0.000 0.225 26 S C 0.647 174.531 174.600 -1.193 0.000 0.977 26 S CA 0.709 58.443 58.200 -0.777 0.000 0.926 26 S CB -0.263 62.421 63.200 -0.861 0.000 0.769 26 S HN 0.667 nan 8.310 nan 0.000 0.533 27 W N 2.025 122.956 121.300 -0.615 0.000 1.890 27 W HA 0.414 5.076 4.660 0.003 0.000 0.293 27 W C -2.099 173.809 176.519 -1.018 0.000 0.895 27 W CA -2.084 54.621 57.345 -1.067 0.000 1.968 27 W CB 1.051 30.026 29.460 -0.809 0.000 2.198 27 W HN 0.055 nan 8.180 nan 0.000 0.401 28 P HA -0.219 nan 4.420 nan 0.000 0.222 28 P C 0.853 178.014 177.300 -0.232 0.000 1.142 28 P CA 1.772 64.636 63.100 -0.394 0.000 0.788 28 P CB 0.054 31.572 31.700 -0.303 0.000 0.767 29 W N -0.170 121.131 121.300 0.002 0.000 2.863 29 W HA 0.309 4.971 4.660 0.003 0.000 0.258 29 W C 0.826 177.376 176.519 0.051 0.000 1.298 29 W CA -0.449 56.900 57.345 0.006 0.000 1.451 29 W CB -1.577 27.903 29.460 0.032 0.000 1.107 29 W HN -0.141 nan 8.180 nan 0.000 0.641 30 Q N 2.970 122.765 119.800 -0.008 0.000 2.255 30 Q HA 0.286 4.627 4.340 0.003 0.000 0.280 30 Q C -0.206 175.906 176.000 0.187 0.000 1.068 30 Q CA 0.014 55.871 55.803 0.089 0.000 0.911 30 Q CB 0.837 29.523 28.738 -0.088 0.000 1.157 30 Q HN 0.254 nan 8.270 nan 0.000 0.380 31 V N 0.877 120.933 119.914 0.237 0.000 3.046 31 V HA 0.827 4.949 4.120 0.003 0.000 0.316 31 V C -0.567 175.699 176.094 0.287 0.000 1.104 31 V CA -0.813 61.628 62.300 0.235 0.000 1.006 31 V CB 2.002 33.913 31.823 0.148 0.000 1.058 31 V HN 0.704 nan 8.190 nan 0.000 0.440 32 S N 2.134 117.927 115.700 0.155 0.000 2.454 32 S HA 0.718 5.190 4.470 0.003 0.000 0.306 32 S C -0.727 173.791 174.600 -0.135 0.000 1.100 32 S CA -0.717 57.515 58.200 0.052 0.000 1.087 32 S CB 0.579 63.653 63.200 -0.211 0.000 1.019 32 S HN 0.752 nan 8.310 nan 0.000 0.480 33 L N 4.916 125.907 121.223 -0.387 0.000 2.264 33 L HA 0.529 4.871 4.340 0.003 0.000 0.289 33 L C 0.085 176.531 176.870 -0.706 0.000 1.044 33 L CA -0.439 54.065 54.840 -0.560 0.000 0.807 33 L CB 1.252 42.811 42.059 -0.833 0.000 1.192 33 L HN 0.673 nan 8.230 nan 0.000 0.425 34 Q N 1.259 120.954 119.800 -0.175 0.000 2.451 34 Q HA 0.337 4.679 4.340 0.003 0.000 0.281 34 Q C -1.183 175.039 176.000 0.370 0.000 1.099 34 Q CA -1.073 54.802 55.803 0.119 0.000 0.806 34 Q CB 2.720 31.475 28.738 0.028 0.000 1.419 34 Q HN 0.639 nan 8.270 nan 0.000 0.427 35 D N -0.170 120.461 120.400 0.385 0.000 2.440 35 D HA 0.005 4.647 4.640 0.003 0.000 0.269 35 D C 0.638 177.019 176.300 0.135 0.000 1.249 35 D CA -0.448 53.684 54.000 0.219 0.000 1.055 35 D CB 0.507 41.381 40.800 0.123 0.000 1.104 35 D HN 0.585 nan 8.370 nan 0.000 0.561 36 K N -1.674 118.772 120.400 0.076 0.000 2.360 36 K HA -0.143 4.179 4.320 0.003 0.000 0.201 36 K C 1.353 177.983 176.600 0.051 0.000 1.046 36 K CA 1.566 57.884 56.287 0.050 0.000 0.945 36 K CB -0.698 31.817 32.500 0.024 0.000 0.750 36 K HN 0.534 nan 8.250 nan 0.000 0.464 37 T N -3.685 110.912 114.554 0.072 0.000 3.044 37 T HA 0.272 4.624 4.350 0.003 0.000 0.250 37 T C 1.346 176.099 174.700 0.088 0.000 1.081 37 T CA 0.280 62.422 62.100 0.070 0.000 1.040 37 T CB 0.397 69.306 68.868 0.070 0.000 0.962 37 T HN 0.456 nan 8.240 nan 0.000 0.506 38 G N 0.934 109.798 108.800 0.107 0.000 2.148 38 G HA2 -0.169 3.793 3.960 0.003 0.000 0.203 38 G HA3 -0.169 3.793 3.960 0.003 0.000 0.203 38 G C -0.245 174.719 174.900 0.106 0.000 0.993 38 G CA -0.237 44.907 45.100 0.073 0.000 0.661 38 G HN 0.607 nan 8.290 nan 0.000 0.518 39 F N 2.745 122.728 119.950 0.054 0.000 2.444 39 F HA 0.597 5.125 4.527 0.002 0.000 0.360 39 F C 0.870 176.759 175.800 0.149 0.000 1.106 39 F CA -0.970 57.081 58.000 0.086 0.000 1.170 39 F CB 0.396 39.445 39.000 0.082 0.000 1.113 39 F HN 0.293 nan 8.300 nan 0.000 0.521 40 H N 7.033 125.766 119.070 -0.563 0.000 2.955 40 H HA 0.166 4.723 4.556 0.003 0.000 0.290 40 H C 0.127 175.259 175.328 -0.326 0.000 1.047 40 H CA 0.207 55.998 56.048 -0.428 0.000 1.484 40 H CB 0.308 29.781 29.762 -0.481 0.000 1.501 40 H HN 0.619 nan 8.280 nan 0.000 0.521 41 F N 1.261 120.907 119.950 -0.506 0.000 2.752 41 F HA 0.435 4.963 4.527 0.002 0.000 0.310 41 F C -0.310 175.319 175.800 -0.286 0.000 1.097 41 F CA -0.731 57.147 58.000 -0.204 0.000 1.238 41 F CB -0.038 38.995 39.000 0.053 0.000 1.061 41 F HN 0.415 nan 8.300 nan 0.000 0.591 42 c N 0.291 118.254 118.600 -1.060 0.000 3.312 42 c HA 0.756 5.328 4.570 0.003 0.000 0.332 42 c C 0.535 174.319 174.090 -0.509 0.000 1.340 42 c CA -0.568 55.410 56.329 -0.584 0.000 1.265 42 c CB 1.200 43.456 42.510 -0.423 0.000 1.563 42 c HN 0.686 nan 8.230 nan 0.000 0.471 43 G N -0.222 108.514 108.800 -0.106 0.000 2.601 43 G HA2 0.851 4.813 3.960 0.003 0.000 0.317 43 G HA3 0.851 4.813 3.960 0.003 0.000 0.317 43 G C -0.379 174.530 174.900 0.015 0.000 1.246 43 G CA 0.135 45.280 45.100 0.076 0.000 1.012 43 G HN 1.462 nan 8.290 nan 0.000 0.494 44 G N -1.790 107.063 108.800 0.089 0.000 2.559 44 G HA2 0.531 4.492 3.960 0.003 0.000 0.291 44 G HA3 0.531 4.492 3.960 0.003 0.000 0.291 44 G C -1.422 173.572 174.900 0.157 0.000 1.424 44 G CA -0.295 44.860 45.100 0.092 0.000 0.786 44 G HN 0.887 nan 8.290 nan 0.000 0.485 45 S N -0.435 115.367 115.700 0.170 0.000 2.557 45 S HA 0.550 5.022 4.470 0.003 0.000 0.291 45 S C -0.299 174.436 174.600 0.225 0.000 1.116 45 S CA -0.515 57.825 58.200 0.233 0.000 0.992 45 S CB 1.485 64.791 63.200 0.177 0.000 1.028 45 S HN 0.564 nan 8.310 nan 0.000 0.484 46 L N 3.700 125.090 121.223 0.279 0.000 2.367 46 L HA 0.355 4.697 4.340 0.003 0.000 0.275 46 L C 1.189 178.215 176.870 0.260 0.000 1.129 46 L CA -0.039 54.971 54.840 0.284 0.000 0.839 46 L CB 0.410 42.650 42.059 0.303 0.000 1.133 46 L HN 0.782 nan 8.230 nan 0.000 0.453 47 I N -0.579 120.144 120.570 0.255 0.000 4.181 47 I HA 0.319 4.491 4.170 0.003 0.000 0.331 47 I C 0.015 176.270 176.117 0.231 0.000 1.312 47 I CA -0.214 61.194 61.300 0.180 0.000 1.146 47 I CB 0.235 38.297 38.000 0.104 0.000 1.074 47 I HN 0.750 nan 8.210 nan 0.000 0.402 48 N N -0.293 118.614 118.700 0.346 0.000 3.413 48 N HA 0.079 4.820 4.740 0.003 0.000 0.273 48 N C -0.309 175.372 175.510 0.285 0.000 1.458 48 N CA -0.614 52.624 53.050 0.313 0.000 0.860 48 N CB 0.541 39.125 38.487 0.161 0.000 1.556 48 N HN -0.118 nan 8.380 nan 0.000 0.475 49 E N -0.751 119.353 120.200 -0.160 0.000 2.338 49 E HA 0.055 4.407 4.350 0.003 0.000 0.197 49 E C 0.214 176.815 176.600 0.001 0.000 1.007 49 E CA 1.021 57.257 56.400 -0.275 0.000 0.849 49 E CB -0.205 29.165 29.700 -0.551 0.000 0.774 49 E HN 0.456 nan 8.360 nan 0.000 0.506 50 N N -1.189 117.560 118.700 0.081 0.000 2.171 50 N HA 0.066 4.808 4.740 0.003 0.000 0.212 50 N C -0.814 174.597 175.510 -0.165 0.000 1.184 50 N CA 0.123 53.154 53.050 -0.030 0.000 0.888 50 N CB 0.603 39.055 38.487 -0.057 0.000 1.038 50 N HN 0.070 nan 8.380 nan 0.000 0.517 51 W N 0.656 121.990 121.300 0.057 0.000 2.915 51 W HA 0.557 5.219 4.660 0.003 0.000 0.337 51 W C -0.613 175.965 176.519 0.098 0.000 1.102 51 W CA -0.559 56.821 57.345 0.059 0.000 1.224 51 W CB 1.319 30.782 29.460 0.005 0.000 1.416 51 W HN -0.432 nan 8.180 nan 0.000 0.503 52 V N 3.315 123.430 119.914 0.335 0.000 2.656 52 V HA 0.553 4.675 4.120 0.003 0.000 0.307 52 V C -0.904 175.343 176.094 0.255 0.000 1.051 52 V CA -1.183 61.268 62.300 0.251 0.000 0.893 52 V CB 1.811 33.739 31.823 0.175 0.000 0.999 52 V HN 0.338 nan 8.190 nan 0.000 0.426 53 V N 4.476 124.514 119.914 0.207 0.000 2.483 53 V HA 0.844 4.966 4.120 0.003 0.000 0.295 53 V C -0.016 176.163 176.094 0.142 0.000 1.035 53 V CA 0.522 62.937 62.300 0.192 0.000 0.896 53 V CB 1.920 33.840 31.823 0.162 0.000 0.986 53 V HN 1.104 nan 8.190 nan 0.000 0.447 54 T N 4.353 118.982 114.554 0.125 0.000 2.618 54 T HA 0.768 5.119 4.350 0.003 0.000 0.293 54 T C -0.632 174.078 174.700 0.016 0.000 1.093 54 T CA 0.118 62.252 62.100 0.056 0.000 1.061 54 T CB 1.573 70.455 68.868 0.023 0.000 1.498 54 T HN 1.222 nan 8.240 nan 0.000 0.494 55 A N 0.344 123.118 122.820 -0.076 0.000 2.304 55 A HA 0.742 5.064 4.320 0.003 0.000 0.301 55 A C 1.412 178.839 177.584 -0.262 0.000 1.132 55 A CA 0.237 52.177 52.037 -0.161 0.000 0.819 55 A CB 0.372 19.207 19.000 -0.275 0.000 1.094 55 A HN 1.155 nan 8.150 nan 0.000 0.492 56 A N 0.916 123.536 122.820 -0.333 0.000 1.930 56 A HA -0.117 4.204 4.320 0.003 0.000 0.217 56 A C 1.754 179.018 177.584 -0.532 0.000 1.175 56 A CA 1.657 53.389 52.037 -0.510 0.000 0.627 56 A CB -0.968 17.471 19.000 -0.935 0.000 0.815 56 A HN 1.076 nan 8.150 nan 0.000 0.443 57 H N -1.768 117.041 119.070 -0.435 0.000 2.545 57 H HA -0.052 4.506 4.556 0.003 0.000 0.282 57 H C 1.676 176.992 175.328 -0.020 0.000 1.020 57 H CA 1.244 57.195 56.048 -0.161 0.000 1.243 57 H CB -0.809 28.958 29.762 0.009 0.000 1.377 57 H HN 0.405 nan 8.280 nan 0.000 0.581 58 c N 1.068 119.427 118.600 -0.401 0.000 2.432 58 c HA 0.113 4.685 4.570 0.003 0.000 0.282 58 c C 2.038 176.170 174.090 0.070 0.000 1.388 58 c CA 0.935 57.211 56.329 -0.090 0.000 1.777 58 c CB -1.220 41.254 42.510 -0.060 0.000 1.882 58 c HN 0.918 nan 8.230 nan 0.000 0.520 59 G N 0.997 109.791 108.800 -0.009 0.000 2.305 59 G HA2 -0.223 3.739 3.960 0.003 0.000 0.287 59 G HA3 -0.223 3.739 3.960 0.003 0.000 0.287 59 G C 0.077 174.981 174.900 0.005 0.000 1.036 59 G CA 0.358 45.453 45.100 -0.009 0.000 0.887 59 G HN 0.438 nan 8.290 nan 0.000 0.505 60 V N 0.757 120.731 119.914 0.100 0.000 2.763 60 V HA 0.514 4.636 4.120 0.003 0.000 0.306 60 V C 1.211 177.342 176.094 0.061 0.000 1.059 60 V CA 0.851 63.246 62.300 0.159 0.000 1.138 60 V CB 1.027 32.971 31.823 0.202 0.000 0.940 60 V HN 0.971 nan 8.190 nan 0.000 0.489 61 T N -0.521 114.060 114.554 0.045 0.000 2.888 61 T HA 0.332 4.684 4.350 0.003 0.000 0.288 61 T C 0.920 175.632 174.700 0.020 0.000 1.063 61 T CA 0.078 62.183 62.100 0.008 0.000 1.010 61 T CB 1.587 70.440 68.868 -0.025 0.000 1.214 61 T HN 0.758 nan 8.240 nan 0.000 0.533 62 T N -1.310 113.242 114.554 -0.003 0.000 3.155 62 T HA 0.030 4.382 4.350 0.003 0.000 0.264 62 T C 1.599 176.302 174.700 0.004 0.000 1.160 62 T CA 0.738 62.836 62.100 -0.004 0.000 1.075 62 T CB -0.620 68.234 68.868 -0.024 0.000 0.921 62 T HN 0.462 nan 8.240 nan 0.000 0.533 63 S N 0.988 116.691 115.700 0.006 0.000 2.503 63 S HA 0.109 4.581 4.470 0.003 0.000 0.217 63 S C 0.571 175.191 174.600 0.034 0.000 0.999 63 S CA -0.172 58.032 58.200 0.008 0.000 0.914 63 S CB -0.005 63.189 63.200 -0.010 0.000 0.782 63 S HN 0.591 nan 8.310 nan 0.000 0.520 64 D N 1.511 121.950 120.400 0.065 0.000 2.383 64 D HA 0.417 5.059 4.640 0.003 0.000 0.248 64 D C 0.126 176.489 176.300 0.105 0.000 1.170 64 D CA -0.120 53.962 54.000 0.137 0.000 0.977 64 D CB 1.416 42.383 40.800 0.278 0.000 1.120 64 D HN 0.149 nan 8.370 nan 0.000 0.481 65 V N -2.474 117.505 119.914 0.107 0.000 2.914 65 V HA 0.604 4.726 4.120 0.003 0.000 0.314 65 V C -0.420 175.691 176.094 0.028 0.000 1.084 65 V CA -0.923 61.410 62.300 0.055 0.000 0.963 65 V CB 1.806 33.653 31.823 0.040 0.000 1.025 65 V HN 0.201 nan 8.190 nan 0.000 0.432 66 V N 3.416 123.343 119.914 0.021 0.000 2.370 66 V HA 0.463 4.585 4.120 0.003 0.000 0.279 66 V C -0.054 176.050 176.094 0.018 0.000 1.029 66 V CA -0.352 61.958 62.300 0.016 0.000 0.870 66 V CB 1.492 33.339 31.823 0.040 0.000 0.984 66 V HN 0.761 nan 8.190 nan 0.000 0.451 67 V N 5.171 125.087 119.914 0.002 0.000 2.328 67 V HA 0.737 4.858 4.120 0.003 0.000 0.278 67 V C 0.449 176.568 176.094 0.041 0.000 1.021 67 V CA -0.348 61.952 62.300 -0.000 0.000 0.838 67 V CB 1.286 33.073 31.823 -0.061 0.000 0.999 67 V HN 0.966 nan 8.190 nan 0.000 0.447 68 A N 3.400 126.258 122.820 0.062 0.000 2.311 68 A HA 0.803 5.125 4.320 0.003 0.000 0.334 68 A C 1.119 178.751 177.584 0.080 0.000 1.139 68 A CA 0.030 52.120 52.037 0.089 0.000 0.830 68 A CB 1.097 20.157 19.000 0.101 0.000 1.234 68 A HN 1.984 nan 8.150 nan 0.000 0.483 69 G N -0.155 108.696 108.800 0.084 0.000 2.160 69 G HA2 -0.216 3.746 3.960 0.003 0.000 0.251 69 G HA3 -0.216 3.746 3.960 0.003 0.000 0.251 69 G C 0.078 175.047 174.900 0.116 0.000 1.008 69 G CA 0.764 45.906 45.100 0.070 0.000 0.724 69 G HN 1.085 nan 8.290 nan 0.000 0.514 70 E N -1.356 118.953 120.200 0.182 0.000 2.283 70 E HA 0.721 5.073 4.350 0.003 0.000 0.271 70 E C 0.601 177.484 176.600 0.471 0.000 1.031 70 E CA -0.927 55.609 56.400 0.226 0.000 0.868 70 E CB 0.591 30.324 29.700 0.055 0.000 1.094 70 E HN 0.264 nan 8.360 nan 0.000 0.401 71 F N 2.079 122.182 119.950 0.255 0.000 2.102 71 F HA 0.270 4.799 4.527 0.004 0.000 0.254 71 F C -0.222 175.782 175.800 0.341 0.000 0.975 71 F CA -0.143 58.030 58.000 0.288 0.000 1.176 71 F CB 0.475 39.539 39.000 0.107 0.000 1.358 71 F HN 0.421 nan 8.300 nan 0.000 0.728 72 D N 1.621 121.967 120.400 -0.090 0.000 2.443 72 D HA 0.177 4.818 4.640 0.003 0.000 0.221 72 D C 0.419 176.636 176.300 -0.138 0.000 1.097 72 D CA 0.059 53.921 54.000 -0.230 0.000 0.865 72 D CB 1.340 42.089 40.800 -0.084 0.000 1.034 72 D HN 0.448 nan 8.370 nan 0.000 0.511 73 Q N 1.840 121.498 119.800 -0.237 0.000 2.437 73 Q HA 0.007 4.348 4.340 0.003 0.000 0.210 73 Q C 1.531 177.417 176.000 -0.190 0.000 0.972 73 Q CA 0.622 56.236 55.803 -0.315 0.000 0.903 73 Q CB 0.428 28.834 28.738 -0.554 0.000 0.967 73 Q HN 0.509 nan 8.270 nan 0.000 0.486 74 G N 0.323 109.041 108.800 -0.136 0.000 2.939 74 G HA2 -0.042 3.920 3.960 0.003 0.000 0.210 74 G HA3 -0.042 3.920 3.960 0.003 0.000 0.210 74 G C 0.333 175.202 174.900 -0.053 0.000 1.160 74 G CA -0.174 44.875 45.100 -0.086 0.000 0.770 74 G HN 0.133 nan 8.290 nan 0.000 0.543 75 S N 0.612 116.285 115.700 -0.046 0.000 2.410 75 S HA 0.362 4.834 4.470 0.003 0.000 0.304 75 S C 1.712 176.302 174.600 -0.016 0.000 1.095 75 S CA 0.157 58.349 58.200 -0.013 0.000 1.089 75 S CB 1.035 64.247 63.200 0.019 0.000 0.968 75 S HN 0.309 nan 8.310 nan 0.000 0.480 76 S N 3.628 119.321 115.700 -0.012 0.000 2.436 76 S HA -0.085 4.387 4.470 0.003 0.000 0.228 76 S C 1.854 176.453 174.600 -0.002 0.000 1.014 76 S CA 0.893 59.086 58.200 -0.011 0.000 0.950 76 S CB -0.484 62.711 63.200 -0.009 0.000 0.784 76 S HN 0.832 nan 8.310 nan 0.000 0.504 77 S N 0.997 116.700 115.700 0.006 0.000 2.446 77 S HA 0.074 4.546 4.470 0.003 0.000 0.225 77 S C 0.665 175.275 174.600 0.017 0.000 1.016 77 S CA -0.131 58.076 58.200 0.011 0.000 0.943 77 S CB -0.695 62.513 63.200 0.013 0.000 0.786 77 S HN 0.662 nan 8.310 nan 0.000 0.508 78 E N 2.170 122.385 120.200 0.025 0.000 2.529 78 E HA -0.026 4.326 4.350 0.003 0.000 0.259 78 E C -0.755 175.862 176.600 0.030 0.000 0.966 78 E CA 0.248 56.671 56.400 0.040 0.000 0.937 78 E CB 0.379 30.116 29.700 0.061 0.000 0.923 78 E HN 0.378 nan 8.360 nan 0.000 0.468 79 K N 5.469 125.888 120.400 0.032 0.000 2.339 79 K HA 0.294 4.616 4.320 0.003 0.000 0.286 79 K C 0.128 176.748 176.600 0.032 0.000 1.050 79 K CA -0.029 56.274 56.287 0.026 0.000 0.956 79 K CB 0.393 32.907 32.500 0.023 0.000 0.990 79 K HN 0.418 nan 8.250 nan 0.000 0.475 80 I N -1.394 119.192 120.570 0.027 0.000 3.354 80 I HA 0.343 4.514 4.170 0.003 0.000 0.316 80 I C -1.357 174.778 176.117 0.030 0.000 1.182 80 I CA -1.346 59.972 61.300 0.030 0.000 0.942 80 I CB 2.135 40.145 38.000 0.016 0.000 1.299 80 I HN 0.378 nan 8.210 nan 0.000 0.473 81 Q N 1.757 121.579 119.800 0.036 0.000 2.339 81 Q HA 0.429 4.771 4.340 0.003 0.000 0.268 81 Q C -1.459 174.560 176.000 0.032 0.000 1.027 81 Q CA -0.716 55.111 55.803 0.040 0.000 0.759 81 Q CB 2.422 31.196 28.738 0.061 0.000 1.244 81 Q HN 0.411 nan 8.270 nan 0.000 0.464 82 K N 3.561 123.974 120.400 0.022 0.000 2.263 82 K HA 0.357 4.679 4.320 0.003 0.000 0.282 82 K C -0.721 175.892 176.600 0.022 0.000 1.089 82 K CA -0.132 56.165 56.287 0.017 0.000 0.907 82 K CB 0.635 33.141 32.500 0.010 0.000 1.148 82 K HN 0.380 nan 8.250 nan 0.000 0.470 83 L N 3.648 124.887 121.223 0.026 0.000 2.296 83 L HA 0.367 4.709 4.340 0.003 0.000 0.286 83 L C 0.146 177.025 176.870 0.016 0.000 1.023 83 L CA -0.867 53.987 54.840 0.024 0.000 0.812 83 L CB 1.230 43.310 42.059 0.036 0.000 1.223 83 L HN 0.364 nan 8.230 nan 0.000 0.421 84 K N 3.221 123.625 120.400 0.007 0.000 2.202 84 K HA 0.486 4.808 4.320 0.003 0.000 0.264 84 K C -0.622 175.972 176.600 -0.009 0.000 1.010 84 K CA -0.326 55.962 56.287 0.003 0.000 0.940 84 K CB 1.240 33.739 32.500 -0.002 0.000 0.983 84 K HN 0.436 nan 8.250 nan 0.000 0.475 85 I N 2.144 122.710 120.570 -0.006 0.000 2.321 85 I HA 0.093 4.264 4.170 0.003 0.000 0.291 85 I C 0.900 176.996 176.117 -0.036 0.000 0.998 85 I CA -0.166 61.122 61.300 -0.020 0.000 1.227 85 I CB 1.721 39.725 38.000 0.007 0.000 1.368 85 I HN 0.784 nan 8.210 nan 0.000 0.466 86 A N 6.110 128.892 122.820 -0.064 0.000 1.903 86 A HA 0.085 4.407 4.320 0.003 0.000 0.213 86 A C 0.929 178.476 177.584 -0.062 0.000 1.185 86 A CA 1.105 53.105 52.037 -0.061 0.000 0.628 86 A CB 0.205 19.159 19.000 -0.078 0.000 0.830 86 A HN 0.709 nan 8.150 nan 0.000 0.446 87 K N -1.269 119.090 120.400 -0.069 0.000 2.546 87 K HA 0.536 4.858 4.320 0.003 0.000 0.264 87 K C -2.103 174.438 176.600 -0.099 0.000 0.937 87 K CA -0.557 55.654 56.287 -0.125 0.000 0.833 87 K CB 2.245 34.639 32.500 -0.177 0.000 1.378 87 K HN -0.041 nan 8.250 nan 0.000 0.432 88 V N 3.878 123.677 119.914 -0.191 0.000 2.417 88 V HA 0.486 4.607 4.120 0.003 0.000 0.291 88 V C -1.075 174.925 176.094 -0.157 0.000 1.024 88 V CA -0.584 61.693 62.300 -0.038 0.000 0.861 88 V CB 1.003 32.827 31.823 0.001 0.000 0.985 88 V HN 0.567 nan 8.190 nan 0.000 0.436 89 F N 3.854 123.935 119.950 0.217 0.000 2.307 89 F HA 0.441 4.970 4.527 0.003 0.000 0.369 89 F C 0.447 176.483 175.800 0.394 0.000 1.076 89 F CA -0.617 57.563 58.000 0.300 0.000 1.149 89 F CB 1.032 40.230 39.000 0.331 0.000 1.410 89 F HN 0.332 nan 8.300 nan 0.000 0.481 90 K N 2.584 123.199 120.400 0.358 0.000 2.276 90 K HA 0.114 4.436 4.320 0.003 0.000 0.283 90 K C 0.322 177.063 176.600 0.235 0.000 1.044 90 K CA -0.556 55.869 56.287 0.231 0.000 0.944 90 K CB 0.536 33.097 32.500 0.101 0.000 1.012 90 K HN 0.408 nan 8.250 nan 0.000 0.472 91 N N 2.481 121.137 118.700 -0.072 0.000 2.411 91 N HA -0.095 4.647 4.740 0.003 0.000 0.265 91 N C 0.721 176.173 175.510 -0.096 0.000 1.266 91 N CA 0.438 53.219 53.050 -0.449 0.000 0.889 91 N CB 0.865 38.699 38.487 -1.089 0.000 1.069 91 N HN 0.724 nan 8.380 nan 0.000 0.476 92 S N 3.478 119.196 115.700 0.031 0.000 2.469 92 S HA -0.089 4.383 4.470 0.003 0.000 0.238 92 S C 1.107 175.718 174.600 0.019 0.000 0.998 92 S CA 0.910 59.150 58.200 0.067 0.000 0.957 92 S CB -0.006 63.259 63.200 0.110 0.000 0.764 92 S HN 0.629 nan 8.310 nan 0.000 0.514 93 K N 0.065 120.435 120.400 -0.050 0.000 2.444 93 K HA 0.140 4.462 4.320 0.003 0.000 0.193 93 K C -0.106 176.477 176.600 -0.029 0.000 1.024 93 K CA -0.338 55.919 56.287 -0.049 0.000 1.077 93 K CB -0.046 32.407 32.500 -0.079 0.000 0.833 93 K HN 0.514 nan 8.250 nan 0.000 0.517 94 Y N 2.820 123.048 120.300 -0.120 0.000 2.721 94 Y HA -0.071 4.481 4.550 0.003 0.000 0.329 94 Y C -0.013 175.854 175.900 -0.055 0.000 1.211 94 Y CA -0.503 57.544 58.100 -0.087 0.000 1.512 94 Y CB 0.053 38.471 38.460 -0.070 0.000 1.249 94 Y HN -0.040 nan 8.280 nan 0.000 0.549 95 N N 3.992 122.293 118.700 -0.664 0.000 2.485 95 N HA 0.026 4.768 4.740 0.003 0.000 0.243 95 N C 0.426 175.388 175.510 -0.913 0.000 0.987 95 N CA 0.404 53.103 53.050 -0.585 0.000 0.940 95 N CB 1.039 39.338 38.487 -0.314 0.000 1.122 95 N HN 0.780 nan 8.380 nan 0.000 0.509 96 S N 3.190 118.446 115.700 -0.740 0.000 2.547 96 S HA -0.016 4.456 4.470 0.003 0.000 0.235 96 S C 1.590 176.012 174.600 -0.297 0.000 0.980 96 S CA 0.381 58.279 58.200 -0.503 0.000 0.941 96 S CB -0.079 63.006 63.200 -0.190 0.000 0.763 96 S HN 0.587 nan 8.310 nan 0.000 0.532 97 L N 1.070 122.120 121.223 -0.289 0.000 2.349 97 L HA 0.117 4.459 4.340 0.003 0.000 0.200 97 L C 2.863 179.582 176.870 -0.252 0.000 1.064 97 L CA 1.204 55.913 54.840 -0.218 0.000 0.821 97 L CB -0.967 40.993 42.059 -0.165 0.000 1.027 97 L HN 0.489 nan 8.230 nan 0.000 0.476 98 T N -3.081 111.317 114.554 -0.259 0.000 3.065 98 T HA 0.191 4.543 4.350 0.003 0.000 0.252 98 T C 1.192 175.714 174.700 -0.296 0.000 1.099 98 T CA 0.071 62.019 62.100 -0.254 0.000 1.063 98 T CB 0.081 68.850 68.868 -0.166 0.000 0.948 98 T HN 0.267 nan 8.240 nan 0.000 0.506 99 I N -0.445 119.945 120.570 -0.300 0.000 5.582 99 I HA -0.243 3.929 4.170 0.003 0.000 0.139 99 I C 0.189 176.332 176.117 0.043 0.000 1.814 99 I CA 0.142 61.352 61.300 -0.150 0.000 2.037 99 I CB -2.616 35.210 38.000 -0.291 0.000 3.362 99 I HN 0.310 nan 8.210 nan 0.000 0.169 100 N N 2.612 121.288 118.700 -0.041 0.000 2.503 100 N HA 0.212 4.954 4.740 0.003 0.000 0.267 100 N C 0.600 176.166 175.510 0.093 0.000 1.214 100 N CA 0.560 53.638 53.050 0.046 0.000 0.959 100 N CB 0.353 38.839 38.487 -0.002 0.000 1.142 100 N HN 0.251 nan 8.380 nan 0.000 0.455 101 N N 0.601 119.360 118.700 0.098 0.000 2.758 101 N HA -0.217 4.525 4.740 0.003 0.000 0.248 101 N C -1.307 174.295 175.510 0.153 0.000 1.076 101 N CA 0.465 53.551 53.050 0.060 0.000 0.696 101 N CB -1.206 37.272 38.487 -0.014 0.000 0.979 101 N HN 0.625 nan 8.380 nan 0.000 0.550 102 D N 1.237 121.758 120.400 0.201 0.000 2.608 102 D HA 0.389 5.031 4.640 0.003 0.000 0.224 102 D C 0.038 176.329 176.300 -0.015 0.000 1.123 102 D CA 0.092 54.179 54.000 0.144 0.000 1.030 102 D CB -0.252 40.712 40.800 0.274 0.000 1.093 102 D HN 0.507 nan 8.370 nan 0.000 0.497 103 I N 0.638 121.136 120.570 -0.120 0.000 2.752 103 I HA 0.382 4.554 4.170 0.003 0.000 0.295 103 I C -1.263 174.800 176.117 -0.089 0.000 1.219 103 I CA -0.305 60.945 61.300 -0.082 0.000 1.030 103 I CB 2.216 40.191 38.000 -0.042 0.000 1.259 103 I HN -0.081 nan 8.210 nan 0.000 0.423 104 T N 6.956 121.570 114.554 0.101 0.000 2.933 104 T HA 0.542 4.894 4.350 0.003 0.000 0.305 104 T C -1.000 173.934 174.700 0.391 0.000 1.092 104 T CA -0.448 61.806 62.100 0.257 0.000 1.008 104 T CB 1.789 70.728 68.868 0.117 0.000 1.102 104 T HN 0.341 nan 8.240 nan 0.000 0.469 105 L N 3.108 124.666 121.223 0.557 0.000 2.325 105 L HA 0.652 4.994 4.340 0.003 0.000 0.278 105 L C -0.878 176.306 176.870 0.523 0.000 1.023 105 L CA -0.938 54.207 54.840 0.508 0.000 0.811 105 L CB 1.321 43.637 42.059 0.429 0.000 1.249 105 L HN 0.382 nan 8.230 nan 0.000 0.431 106 L N 3.664 125.129 121.223 0.404 0.000 2.325 106 L HA 0.485 4.827 4.340 0.003 0.000 0.281 106 L C -0.323 176.538 176.870 -0.015 0.000 1.004 106 L CA -0.547 54.425 54.840 0.221 0.000 0.823 106 L CB 1.728 43.870 42.059 0.138 0.000 1.236 106 L HN 0.493 nan 8.230 nan 0.000 0.415 107 K N 4.549 124.789 120.400 -0.266 0.000 2.253 107 K HA 0.524 4.846 4.320 0.003 0.000 0.277 107 K C -0.671 175.695 176.600 -0.390 0.000 1.053 107 K CA -0.573 55.214 56.287 -0.832 0.000 0.892 107 K CB 0.865 32.775 32.500 -0.983 0.000 1.102 107 K HN 0.535 nan 8.250 nan 0.000 0.469 108 L N 3.015 124.029 121.223 -0.348 0.000 2.439 108 L HA 0.076 4.418 4.340 0.003 0.000 0.269 108 L C 1.442 178.224 176.870 -0.146 0.000 1.179 108 L CA -0.330 54.410 54.840 -0.167 0.000 0.828 108 L CB 1.322 43.322 42.059 -0.098 0.000 1.106 108 L HN 0.786 nan 8.230 nan 0.000 0.467 109 S N -0.011 115.639 115.700 -0.083 0.000 2.357 109 S HA -0.055 4.417 4.470 0.003 0.000 0.221 109 S C 0.645 175.214 174.600 -0.051 0.000 1.031 109 S CA 0.981 59.145 58.200 -0.061 0.000 0.982 109 S CB 0.084 63.263 63.200 -0.036 0.000 0.853 109 S HN 0.754 nan 8.310 nan 0.000 0.458 110 T N 1.873 116.404 114.554 -0.038 0.000 2.829 110 T HA 0.667 5.019 4.350 0.003 0.000 0.280 110 T C -0.265 174.421 174.700 -0.023 0.000 0.999 110 T CA -0.600 61.485 62.100 -0.025 0.000 0.983 110 T CB 1.668 70.531 68.868 -0.009 0.000 0.968 110 T HN 0.309 nan 8.240 nan 0.000 0.446 111 A N 2.377 125.181 122.820 -0.027 0.000 2.520 111 A HA 0.606 4.928 4.320 0.003 0.000 0.235 111 A C 0.777 178.369 177.584 0.014 0.000 1.065 111 A CA -0.393 51.629 52.037 -0.026 0.000 0.764 111 A CB -0.198 18.771 19.000 -0.052 0.000 1.002 111 A HN 1.078 nan 8.150 nan 0.000 0.502 112 A N 1.756 124.610 122.820 0.056 0.000 2.371 112 A HA 0.507 4.829 4.320 0.003 0.000 0.257 112 A C 0.724 178.405 177.584 0.161 0.000 1.089 112 A CA 0.323 52.450 52.037 0.150 0.000 0.794 112 A CB 0.191 19.367 19.000 0.293 0.000 1.029 112 A HN 1.369 nan 8.150 nan 0.000 0.488 113 S N 2.154 117.965 115.700 0.185 0.000 2.409 113 S HA 0.491 4.963 4.470 0.003 0.000 0.308 113 S C -0.423 174.374 174.600 0.329 0.000 1.080 113 S CA -0.567 57.740 58.200 0.178 0.000 1.081 113 S CB -0.866 62.399 63.200 0.109 0.000 1.009 113 S HN 0.362 nan 8.310 nan 0.000 0.502 114 F N 3.726 123.706 119.950 0.050 0.000 2.553 114 F HA 0.366 4.895 4.527 0.003 0.000 0.356 114 F C 1.417 177.243 175.800 0.043 0.000 1.142 114 F CA -0.285 57.749 58.000 0.057 0.000 1.322 114 F CB 0.586 39.626 39.000 0.067 0.000 1.126 114 F HN 0.729 nan 8.300 nan 0.000 0.599 115 S N 1.323 117.105 115.700 0.137 0.000 2.815 115 S HA 0.194 4.666 4.470 0.003 0.000 0.296 115 S C 0.497 175.099 174.600 0.004 0.000 1.224 115 S CA -0.656 57.586 58.200 0.070 0.000 0.938 115 S CB 1.335 64.568 63.200 0.055 0.000 1.285 115 S HN 0.539 nan 8.310 nan 0.000 0.549 116 Q N 0.470 120.265 119.800 -0.009 0.000 2.170 116 Q HA -0.091 4.251 4.340 0.003 0.000 0.203 116 Q C 1.475 177.425 176.000 -0.083 0.000 0.976 116 Q CA 2.143 57.921 55.803 -0.042 0.000 0.858 116 Q CB -0.396 28.317 28.738 -0.041 0.000 0.907 116 Q HN 0.903 nan 8.270 nan 0.000 0.433 117 T N -3.752 110.758 114.554 -0.074 0.000 3.054 117 T HA 0.323 4.675 4.350 0.003 0.000 0.255 117 T C -0.051 174.584 174.700 -0.109 0.000 1.035 117 T CA -0.378 61.662 62.100 -0.099 0.000 0.941 117 T CB 0.839 69.671 68.868 -0.060 0.000 1.026 117 T HN -0.047 nan 8.240 nan 0.000 0.533 118 V N 2.482 122.320 119.914 -0.125 0.000 2.488 118 V HA 0.751 4.873 4.120 0.003 0.000 0.293 118 V C -0.519 175.253 176.094 -0.535 0.000 1.027 118 V CA -0.465 61.714 62.300 -0.202 0.000 0.862 118 V CB 1.377 33.166 31.823 -0.055 0.000 1.008 118 V HN 0.702 nan 8.190 nan 0.000 0.428 119 S N 3.326 118.615 115.700 -0.685 0.000 2.661 119 S HA 0.938 5.410 4.470 0.003 0.000 0.268 119 S C -0.563 173.750 174.600 -0.478 0.000 1.162 119 S CA -0.320 57.215 58.200 -1.108 0.000 0.817 119 S CB 1.814 64.797 63.200 -0.362 0.000 1.141 119 S HN 1.383 nan 8.310 nan 0.000 0.477 120 A N 0.194 122.947 122.820 -0.112 0.000 2.295 120 A HA 0.830 5.152 4.320 0.003 0.000 0.318 120 A C -0.104 177.597 177.584 0.195 0.000 1.134 120 A CA -0.743 51.428 52.037 0.224 0.000 0.827 120 A CB 1.082 20.302 19.000 0.366 0.000 1.136 120 A HN 1.439 nan 8.150 nan 0.000 0.493 121 V N 0.991 120.875 119.914 -0.050 0.000 2.716 121 V HA 0.412 4.534 4.120 0.003 0.000 0.304 121 V C 0.169 176.107 176.094 -0.260 0.000 1.053 121 V CA -0.630 61.305 62.300 -0.608 0.000 0.984 121 V CB 1.088 32.254 31.823 -1.094 0.000 1.021 121 V HN 1.039 nan 8.190 nan 0.000 0.467 122 c N 5.579 124.032 118.600 -0.246 0.000 2.534 122 c HA 0.510 5.082 4.570 0.003 0.000 0.385 122 c C 0.200 174.234 174.090 -0.094 0.000 1.264 122 c CA -0.743 55.526 56.329 -0.099 0.000 2.342 122 c CB 0.073 42.554 42.510 -0.049 0.000 2.564 122 c HN 0.749 nan 8.230 nan 0.000 0.603 123 L N 4.076 125.275 121.223 -0.041 0.000 2.331 123 L HA 0.500 4.842 4.340 0.003 0.000 0.275 123 L C -1.756 175.125 176.870 0.018 0.000 1.022 123 L CA -1.242 53.583 54.840 -0.024 0.000 0.812 123 L CB 1.534 43.580 42.059 -0.021 0.000 1.257 123 L HN 0.511 nan 8.230 nan 0.000 0.435 124 P HA 0.152 nan 4.420 nan 0.000 0.279 124 P C -0.898 176.454 177.300 0.086 0.000 1.276 124 P CA -0.492 62.686 63.100 0.130 0.000 0.801 124 P CB 1.525 33.371 31.700 0.243 0.000 1.127 125 S N -1.078 114.672 115.700 0.083 0.000 2.585 125 S HA 0.432 4.904 4.470 0.003 0.000 0.277 125 S C 1.487 176.123 174.600 0.060 0.000 1.241 125 S CA -0.064 58.163 58.200 0.044 0.000 1.041 125 S CB 0.358 63.568 63.200 0.015 0.000 0.987 125 S HN 0.488 nan 8.310 nan 0.000 0.512 126 A N 2.932 125.779 122.820 0.046 0.000 2.024 126 A HA -0.055 4.267 4.320 0.003 0.000 0.220 126 A C 2.098 179.709 177.584 0.046 0.000 1.164 126 A CA 2.056 54.125 52.037 0.053 0.000 0.643 126 A CB -0.985 18.041 19.000 0.043 0.000 0.806 126 A HN 1.226 nan 8.150 nan 0.000 0.451 127 S N -0.499 115.216 115.700 0.024 0.000 2.575 127 S HA 0.085 4.556 4.470 0.003 0.000 0.215 127 S C -0.125 174.463 174.600 -0.020 0.000 0.966 127 S CA -0.335 57.868 58.200 0.005 0.000 0.911 127 S CB -0.247 62.948 63.200 -0.008 0.000 0.780 127 S HN 0.396 nan 8.310 nan 0.000 0.514 128 D N 2.963 123.355 120.400 -0.014 0.000 2.443 128 D HA 0.255 4.897 4.640 0.003 0.000 0.239 128 D C -0.678 175.538 176.300 -0.140 0.000 1.136 128 D CA 0.564 54.490 54.000 -0.123 0.000 0.879 128 D CB 0.909 41.655 40.800 -0.090 0.000 1.195 128 D HN 0.390 nan 8.370 nan 0.000 0.443 129 D N 1.465 121.684 120.400 -0.301 0.000 2.461 129 D HA 0.196 4.838 4.640 0.003 0.000 0.240 129 D C -1.222 174.883 176.300 -0.326 0.000 1.094 129 D CA -0.555 53.332 54.000 -0.189 0.000 0.868 129 D CB 0.017 40.749 40.800 -0.114 0.000 1.062 129 D HN 0.045 nan 8.370 nan 0.000 0.530 130 F N 2.820 122.762 119.950 -0.012 0.000 2.350 130 F HA 0.498 5.027 4.527 0.004 0.000 0.365 130 F C 1.098 176.891 175.800 -0.013 0.000 1.122 130 F CA -0.892 57.098 58.000 -0.017 0.000 1.139 130 F CB 0.943 39.931 39.000 -0.021 0.000 1.220 130 F HN 0.351 nan 8.300 nan 0.000 0.499 131 A N 2.675 125.543 122.820 0.080 0.000 2.520 131 A HA 0.514 4.836 4.320 0.003 0.000 0.235 131 A C 0.501 178.124 177.584 0.066 0.000 1.065 131 A CA -0.163 51.905 52.037 0.053 0.000 0.764 131 A CB -0.078 18.933 19.000 0.018 0.000 1.002 131 A HN 0.890 nan 8.150 nan 0.000 0.502 132 A N 0.837 123.686 122.820 0.047 0.000 2.498 132 A HA 0.507 4.829 4.320 0.003 0.000 0.239 132 A C 1.636 179.239 177.584 0.032 0.000 1.068 132 A CA 0.766 52.827 52.037 0.039 0.000 0.766 132 A CB -0.503 18.517 19.000 0.034 0.000 1.003 132 A HN 2.763 nan 8.150 nan 0.000 0.497 133 G N 1.203 110.019 108.800 0.027 0.000 2.241 133 G HA2 -0.215 3.747 3.960 0.003 0.000 0.244 133 G HA3 -0.215 3.747 3.960 0.003 0.000 0.244 133 G C 0.529 175.446 174.900 0.028 0.000 0.998 133 G CA 0.415 45.528 45.100 0.023 0.000 0.621 133 G HN 1.237 nan 8.290 nan 0.000 0.519 134 T N 2.605 117.183 114.554 0.040 0.000 2.902 134 T HA 0.428 4.780 4.350 0.003 0.000 0.301 134 T C 0.605 175.332 174.700 0.044 0.000 1.012 134 T CA 1.050 63.181 62.100 0.053 0.000 1.151 134 T CB 0.983 69.906 68.868 0.093 0.000 0.946 134 T HN 0.256 nan 8.240 nan 0.000 0.542 135 T N 4.431 119.016 114.554 0.052 0.000 2.727 135 T HA 0.335 4.687 4.350 0.003 0.000 0.295 135 T C 0.379 175.135 174.700 0.094 0.000 0.915 135 T CA -0.552 61.584 62.100 0.060 0.000 1.066 135 T CB -0.296 68.613 68.868 0.069 0.000 0.891 135 T HN 0.682 nan 8.240 nan 0.000 0.516 136 c N 2.947 121.584 118.600 0.062 0.000 2.857 136 c HA 0.884 5.455 4.570 0.003 0.000 0.397 136 c C 0.106 174.223 174.090 0.046 0.000 1.558 136 c CA -0.676 55.708 56.329 0.092 0.000 1.694 136 c CB 1.446 43.938 42.510 -0.030 0.000 2.120 136 c HN 0.584 nan 8.230 nan 0.000 0.475 137 V N 0.205 120.101 119.914 -0.031 0.000 2.841 137 V HA 0.705 4.827 4.120 0.003 0.000 0.310 137 V C -0.322 175.564 176.094 -0.347 0.000 1.090 137 V CA -0.149 62.022 62.300 -0.216 0.000 0.930 137 V CB 1.974 33.565 31.823 -0.387 0.000 1.014 137 V HN 0.971 nan 8.190 nan 0.000 0.425 138 T N 2.291 116.643 114.554 -0.337 0.000 2.893 138 T HA 0.827 5.179 4.350 0.003 0.000 0.291 138 T C -0.504 173.956 174.700 -0.401 0.000 1.028 138 T CA 0.040 61.960 62.100 -0.299 0.000 0.995 138 T CB 1.663 70.468 68.868 -0.106 0.000 1.051 138 T HN 1.092 nan 8.240 nan 0.000 0.470 139 T N 0.154 114.463 114.554 -0.409 0.000 2.883 139 T HA 0.933 5.284 4.350 0.003 0.000 0.296 139 T C 0.006 174.503 174.700 -0.338 0.000 1.117 139 T CA -0.269 61.542 62.100 -0.482 0.000 1.006 139 T CB 1.593 69.987 68.868 -0.791 0.000 1.191 139 T HN 1.288 nan 8.240 nan 0.000 0.508 140 G N -0.668 107.875 108.800 -0.428 0.000 2.337 140 G HA2 0.325 4.287 3.960 0.003 0.000 0.298 140 G HA3 0.325 4.287 3.960 0.003 0.000 0.298 140 G C -1.382 173.260 174.900 -0.431 0.000 1.335 140 G CA -0.821 44.066 45.100 -0.356 0.000 0.875 140 G HN 0.698 nan 8.290 nan 0.000 0.579 141 W N 1.310 122.507 121.300 -0.172 0.000 3.067 141 W HA 0.414 5.075 4.660 0.002 0.000 0.417 141 W C 1.108 177.503 176.519 -0.206 0.000 1.029 141 W CA -0.170 57.005 57.345 -0.285 0.000 1.992 141 W CB 0.849 29.958 29.460 -0.585 0.000 1.122 141 W HN 0.837 nan 8.180 nan 0.000 0.681 142 G N 0.909 109.755 108.800 0.077 0.000 2.667 142 G HA2 0.307 4.269 3.960 0.003 0.000 0.250 142 G HA3 0.307 4.269 3.960 0.003 0.000 0.250 142 G C 0.099 175.036 174.900 0.060 0.000 1.212 142 G CA -0.652 44.505 45.100 0.094 0.000 0.874 142 G HN -0.004 nan 8.290 nan 0.000 0.561 143 L N -0.151 121.120 121.223 0.080 0.000 2.543 143 L HA 0.053 4.395 4.340 0.003 0.000 0.285 143 L C 1.957 178.860 176.870 0.055 0.000 1.236 143 L CA 0.495 55.377 54.840 0.070 0.000 0.871 143 L CB 0.463 42.583 42.059 0.102 0.000 1.121 143 L HN 0.786 nan 8.230 nan 0.000 0.501 144 T N -0.851 113.726 114.554 0.040 0.000 3.040 144 T HA 0.138 4.490 4.350 0.003 0.000 0.250 144 T C 0.526 175.253 174.700 0.046 0.000 1.058 144 T CA -0.265 61.853 62.100 0.030 0.000 0.988 144 T CB 0.166 69.040 68.868 0.011 0.000 0.993 144 T HN 0.616 nan 8.240 nan 0.000 0.519 145 R N -0.163 120.375 120.500 0.063 0.000 2.515 145 R HA 0.459 4.801 4.340 0.003 0.000 0.278 145 R C -1.739 174.627 176.300 0.110 0.000 1.107 145 R CA -0.859 55.288 56.100 0.078 0.000 0.945 145 R CB 1.379 31.705 30.300 0.043 0.000 1.219 145 R HN 0.228 nan 8.270 nan 0.000 0.434 150 N N 0.434 119.144 118.700 0.018 0.000 2.459 150 N HA 0.733 5.475 4.740 0.003 0.000 0.288 150 N C 0.378 175.896 175.510 0.014 0.000 1.186 150 N CA 0.556 53.621 53.050 0.025 0.000 0.917 150 N CB 1.468 39.966 38.487 0.019 0.000 1.219 150 N HN 0.902 nan 8.380 nan 0.000 0.525 151 T N -0.348 114.205 114.554 -0.001 0.000 2.898 151 T HA 0.351 4.703 4.350 0.003 0.000 0.301 151 T C -2.310 172.379 174.700 -0.019 0.000 1.049 151 T CA -1.168 60.925 62.100 -0.013 0.000 1.095 151 T CB 0.710 69.540 68.868 -0.064 0.000 0.976 151 T HN 0.422 nan 8.240 nan 0.000 0.539 152 P HA 0.245 nan 4.420 nan 0.000 0.275 152 P C 0.011 177.320 177.300 0.015 0.000 1.227 152 P CA -0.326 62.774 63.100 0.000 0.000 0.781 152 P CB 0.822 32.519 31.700 -0.005 0.000 0.906 153 D N 1.693 122.072 120.400 -0.034 0.000 2.117 153 D HA -0.049 4.593 4.640 0.003 0.000 0.198 153 D C 0.759 177.029 176.300 -0.050 0.000 0.982 153 D CA 1.326 55.280 54.000 -0.076 0.000 0.828 153 D CB 0.178 40.919 40.800 -0.099 0.000 0.967 153 D HN 0.408 nan 8.370 nan 0.000 0.464 154 R N 0.527 120.944 120.500 -0.138 0.000 2.428 154 R HA 0.315 4.657 4.340 0.003 0.000 0.294 154 R C -0.243 175.866 176.300 -0.318 0.000 1.000 154 R CA -1.033 54.812 56.100 -0.425 0.000 0.960 154 R CB 1.410 31.341 30.300 -0.615 0.000 1.076 154 R HN -0.029 nan 8.270 nan 0.000 0.475 155 L N 2.772 123.697 121.223 -0.498 0.000 2.578 155 L HA -0.087 4.255 4.340 0.003 0.000 0.279 155 L C -0.326 176.324 176.870 -0.367 0.000 1.227 155 L CA 1.142 55.502 54.840 -0.800 0.000 0.900 155 L CB 0.323 42.004 42.059 -0.630 0.000 1.144 155 L HN 0.461 nan 8.230 nan 0.000 0.496 156 Q N 4.430 123.981 119.800 -0.415 0.000 2.241 156 Q HA 0.518 4.860 4.340 0.003 0.000 0.262 156 Q C -1.040 174.820 176.000 -0.234 0.000 1.014 156 Q CA -0.583 55.090 55.803 -0.216 0.000 0.885 156 Q CB 2.009 30.645 28.738 -0.171 0.000 1.311 156 Q HN 0.776 nan 8.270 nan 0.000 0.461 157 Q N -1.059 118.654 119.800 -0.145 0.000 2.462 157 Q HA 0.903 5.244 4.340 0.003 0.000 0.285 157 Q C -1.754 174.177 176.000 -0.114 0.000 1.035 157 Q CA -1.223 54.467 55.803 -0.189 0.000 0.799 157 Q CB 2.237 30.931 28.738 -0.074 0.000 1.452 157 Q HN 0.549 nan 8.270 nan 0.000 0.404 158 A N 0.936 123.673 122.820 -0.138 0.000 2.540 158 A HA 0.656 4.978 4.320 0.003 0.000 0.297 158 A C -1.225 176.316 177.584 -0.072 0.000 1.056 158 A CA -0.679 51.314 52.037 -0.073 0.000 0.700 158 A CB 2.174 21.139 19.000 -0.059 0.000 1.280 158 A HN 0.570 nan 8.150 nan 0.000 0.398 159 S N 1.125 116.813 115.700 -0.019 0.000 2.541 159 S HA 0.804 5.276 4.470 0.003 0.000 0.283 159 S C -0.274 174.323 174.600 -0.006 0.000 1.196 159 S CA -0.426 57.777 58.200 0.004 0.000 1.062 159 S CB 0.653 63.883 63.200 0.051 0.000 1.009 159 S HN 1.245 nan 8.310 nan 0.000 0.502 160 L N 0.271 121.486 121.223 -0.013 0.000 2.582 160 L HA 0.782 5.124 4.340 0.003 0.000 0.257 160 L C -3.204 173.654 176.870 -0.021 0.000 0.974 160 L CA -2.349 52.480 54.840 -0.018 0.000 0.851 160 L CB 2.352 44.393 42.059 -0.029 0.000 1.424 160 L HN 0.330 nan 8.230 nan 0.000 0.412 161 P HA 0.373 nan 4.420 nan 0.000 0.286 161 P C -0.858 176.429 177.300 -0.023 0.000 1.261 161 P CA -0.474 62.621 63.100 -0.008 0.000 0.821 161 P CB 1.845 33.548 31.700 0.004 0.000 1.013 162 L N 2.445 123.657 121.223 -0.019 0.000 2.417 162 L HA 0.300 4.642 4.340 0.003 0.000 0.268 162 L C 0.639 177.513 176.870 0.006 0.000 1.158 162 L CA -0.468 54.357 54.840 -0.025 0.000 0.819 162 L CB -0.006 42.050 42.059 -0.005 0.000 1.112 162 L HN 0.240 nan 8.230 nan 0.000 0.458 163 L N 1.553 122.785 121.223 0.015 0.000 2.334 163 L HA 0.404 4.746 4.340 0.003 0.000 0.273 163 L C 0.367 177.263 176.870 0.043 0.000 1.013 163 L CA -0.620 54.239 54.840 0.032 0.000 0.816 163 L CB 2.001 44.087 42.059 0.044 0.000 1.278 163 L HN 0.687 nan 8.230 nan 0.000 0.431 164 S N 0.339 116.066 115.700 0.044 0.000 2.579 164 S HA 0.126 4.598 4.470 0.003 0.000 0.275 164 S C 0.757 175.393 174.600 0.060 0.000 1.345 164 S CA -0.678 57.550 58.200 0.048 0.000 1.031 164 S CB 0.764 63.989 63.200 0.041 0.000 0.892 164 S HN 0.621 nan 8.310 nan 0.000 0.529 165 N N 1.600 120.337 118.700 0.062 0.000 2.223 165 N HA -0.088 4.654 4.740 0.003 0.000 0.185 165 N C 1.607 177.165 175.510 0.081 0.000 1.016 165 N CA 1.542 54.637 53.050 0.076 0.000 0.863 165 N CB -0.924 37.605 38.487 0.070 0.000 0.983 165 N HN 0.736 nan 8.380 nan 0.000 0.429 166 T N 1.747 116.339 114.554 0.064 0.000 2.708 166 T HA -0.046 4.306 4.350 0.003 0.000 0.266 166 T C 1.621 176.360 174.700 0.066 0.000 1.037 166 T CA 0.908 63.044 62.100 0.060 0.000 1.146 166 T CB -0.118 68.776 68.868 0.044 0.000 0.865 166 T HN 0.269 nan 8.240 nan 0.000 0.435 167 N N 0.504 119.241 118.700 0.062 0.000 2.244 167 N HA -0.054 4.688 4.740 0.003 0.000 0.183 167 N C 2.123 177.686 175.510 0.088 0.000 1.016 167 N CA 0.608 53.695 53.050 0.061 0.000 0.866 167 N CB -0.690 37.824 38.487 0.045 0.000 0.980 167 N HN 0.362 nan 8.380 nan 0.000 0.430 168 c N 1.708 120.377 118.600 0.114 0.000 2.446 168 c HA 0.013 4.585 4.570 0.003 0.000 0.277 168 c C 2.320 176.552 174.090 0.238 0.000 1.275 168 c CA 0.706 57.145 56.329 0.184 0.000 1.727 168 c CB -0.678 41.946 42.510 0.189 0.000 2.010 168 c HN 0.382 nan 8.230 nan 0.000 0.486 169 K N 0.308 120.819 120.400 0.184 0.000 2.362 169 K HA -0.095 4.227 4.320 0.003 0.000 0.200 169 K C 1.975 178.652 176.600 0.127 0.000 1.046 169 K CA 0.939 57.333 56.287 0.179 0.000 0.952 169 K CB -0.122 32.455 32.500 0.129 0.000 0.753 169 K HN 0.552 nan 8.250 nan 0.000 0.466 170 K N -0.420 120.043 120.400 0.105 0.000 2.280 170 K HA -0.188 4.133 4.320 0.003 0.000 0.202 170 K C 1.475 178.115 176.600 0.067 0.000 1.047 170 K CA 1.255 57.584 56.287 0.070 0.000 0.942 170 K CB 0.004 32.540 32.500 0.061 0.000 0.739 170 K HN 0.222 nan 8.250 nan 0.000 0.457 171 Y N -1.458 118.797 120.300 -0.076 0.000 2.569 171 Y HA 0.016 4.568 4.550 0.002 0.000 0.278 171 Y C 1.112 176.883 175.900 -0.214 0.000 1.130 171 Y CA 0.352 58.308 58.100 -0.239 0.000 1.280 171 Y CB -0.033 38.152 38.460 -0.458 0.000 1.379 171 Y HN -0.025 nan 8.280 nan 0.000 0.508 172 W N 1.493 122.868 121.300 0.125 0.000 3.047 172 W HA 0.296 4.957 4.660 0.002 0.000 0.250 172 W C 1.701 178.255 176.519 0.060 0.000 1.314 172 W CA 0.777 58.181 57.345 0.097 0.000 1.540 172 W CB -0.375 29.243 29.460 0.263 0.000 1.127 172 W HN 0.459 nan 8.180 nan 0.000 0.679 173 G N 1.405 110.334 108.800 0.216 0.000 2.614 173 G HA2 -0.495 3.467 3.960 0.003 0.000 0.303 173 G HA3 -0.495 3.467 3.960 0.003 0.000 0.303 173 G C 0.995 175.993 174.900 0.163 0.000 1.270 173 G CA 1.788 46.972 45.100 0.141 0.000 0.988 173 G HN 0.301 nan 8.290 nan 0.000 0.551 174 T N -0.853 113.769 114.554 0.113 0.000 3.163 174 T HA 0.166 4.518 4.350 0.003 0.000 0.260 174 T C 1.773 176.535 174.700 0.103 0.000 1.156 174 T CA 1.636 63.791 62.100 0.092 0.000 1.072 174 T CB 0.033 68.932 68.868 0.051 0.000 0.937 174 T HN 0.473 nan 8.240 nan 0.000 0.528 175 K N 0.816 121.313 120.400 0.162 0.000 2.366 175 K HA 0.185 4.507 4.320 0.003 0.000 0.198 175 K C 0.613 177.343 176.600 0.217 0.000 1.044 175 K CA 0.096 56.466 56.287 0.140 0.000 0.973 175 K CB -0.069 32.540 32.500 0.181 0.000 0.767 175 K HN 0.428 nan 8.250 nan 0.000 0.475 176 I N 3.039 123.753 120.570 0.241 0.000 2.379 176 I HA 0.042 4.214 4.170 0.003 0.000 0.290 176 I C 0.588 176.789 176.117 0.140 0.000 1.063 176 I CA -0.275 61.153 61.300 0.213 0.000 1.351 176 I CB 0.398 38.511 38.000 0.190 0.000 1.410 176 I HN -0.181 nan 8.210 nan 0.000 0.505 177 K N 4.593 125.071 120.400 0.130 0.000 2.210 177 K HA 0.223 4.545 4.320 0.003 0.000 0.236 177 K C 0.859 177.505 176.600 0.077 0.000 1.016 177 K CA -0.563 55.774 56.287 0.084 0.000 0.913 177 K CB 0.776 33.313 32.500 0.063 0.000 1.141 177 K HN 0.453 nan 8.250 nan 0.000 0.462 178 D N -0.490 119.944 120.400 0.057 0.000 2.309 178 D HA -0.100 4.542 4.640 0.003 0.000 0.212 178 D C 0.714 177.049 176.300 0.057 0.000 0.968 178 D CA 0.846 54.878 54.000 0.053 0.000 0.882 178 D CB -0.052 40.773 40.800 0.041 0.000 0.918 178 D HN 0.380 nan 8.370 nan 0.000 0.503 179 A N -0.442 122.415 122.820 0.061 0.000 2.610 179 A HA 0.452 4.774 4.320 0.003 0.000 0.286 179 A C 0.327 177.960 177.584 0.082 0.000 1.306 179 A CA -0.503 51.572 52.037 0.064 0.000 0.942 179 A CB -0.400 18.631 19.000 0.051 0.000 1.112 179 A HN 0.167 nan 8.150 nan 0.000 0.527 180 M N -0.123 119.528 119.600 0.085 0.000 2.535 180 M HA 0.614 5.096 4.480 0.003 0.000 0.314 180 M C -0.887 175.450 176.300 0.063 0.000 1.153 180 M CA -0.412 54.938 55.300 0.083 0.000 0.924 180 M CB 2.503 35.164 32.600 0.101 0.000 1.710 180 M HN 0.262 nan 8.290 nan 0.000 0.451 181 I N 0.982 121.587 120.570 0.058 0.000 2.619 181 I HA 0.564 4.736 4.170 0.003 0.000 0.292 181 I C -1.428 174.733 176.117 0.073 0.000 1.100 181 I CA -0.478 60.854 61.300 0.052 0.000 1.043 181 I CB 1.486 39.504 38.000 0.029 0.000 1.239 181 I HN 0.788 nan 8.210 nan 0.000 0.420 182 c N 5.861 124.496 118.600 0.058 0.000 2.397 182 c HA 1.006 5.578 4.570 0.003 0.000 0.343 182 c C 0.223 174.350 174.090 0.062 0.000 1.188 182 c CA -0.293 56.088 56.329 0.088 0.000 1.992 182 c CB 0.689 43.247 42.510 0.079 0.000 2.358 182 c HN 0.864 nan 8.230 nan 0.000 0.518 183 A N 1.175 124.061 122.820 0.110 0.000 2.604 183 A HA 0.937 5.259 4.320 0.003 0.000 0.295 183 A C -0.105 177.529 177.584 0.084 0.000 1.067 183 A CA 0.434 52.480 52.037 0.015 0.000 0.683 183 A CB 0.903 19.777 19.000 -0.210 0.000 1.281 183 A HN 2.557 nan 8.150 nan 0.000 0.407 184 G N -0.020 108.797 108.800 0.028 0.000 2.501 184 G HA2 0.496 4.458 3.960 0.003 0.000 0.213 184 G HA3 0.496 4.458 3.960 0.003 0.000 0.213 184 G C 0.875 175.777 174.900 0.002 0.000 1.158 184 G CA 1.579 46.696 45.100 0.028 0.000 1.079 184 G HN 2.654 nan 8.290 nan 0.000 0.586 185 A N -1.851 120.960 122.820 -0.016 0.000 2.826 185 A HA 0.085 4.407 4.320 0.003 0.000 0.274 185 A C 1.623 179.181 177.584 -0.043 0.000 1.443 185 A CA 2.763 54.765 52.037 -0.058 0.000 0.833 185 A CB -2.150 16.802 19.000 -0.079 0.000 1.023 185 A HN 2.627 nan 8.150 nan 0.000 0.600 186 S N -2.569 113.116 115.700 -0.024 0.000 2.663 186 S HA 0.515 4.987 4.470 0.003 0.000 0.243 186 S C 1.613 176.205 174.600 -0.014 0.000 1.009 186 S CA 0.995 59.185 58.200 -0.017 0.000 0.988 186 S CB 0.416 63.611 63.200 -0.008 0.000 0.896 186 S HN 2.439 nan 8.310 nan 0.000 0.502 187 G N 0.437 109.226 108.800 -0.018 0.000 2.192 187 G HA2 -0.155 3.807 3.960 0.003 0.000 0.193 187 G HA3 -0.155 3.807 3.960 0.003 0.000 0.193 187 G C -0.016 174.880 174.900 -0.007 0.000 0.999 187 G CA -0.014 45.079 45.100 -0.012 0.000 0.659 187 G HN 1.592 nan 8.290 nan 0.000 0.503 188 V N -2.679 117.231 119.914 -0.006 0.000 3.130 188 V HA 0.987 5.108 4.120 0.003 0.000 0.310 188 V C -0.304 175.792 176.094 0.003 0.000 1.158 188 V CA -0.188 62.111 62.300 -0.002 0.000 1.029 188 V CB 1.873 33.694 31.823 -0.003 0.000 1.057 188 V HN 1.495 nan 8.190 nan 0.000 0.436 189 S N 0.707 116.412 115.700 0.008 0.000 2.535 189 S HA 0.624 5.096 4.470 0.003 0.000 0.272 189 S C -0.497 174.112 174.600 0.015 0.000 1.149 189 S CA -0.276 57.932 58.200 0.012 0.000 0.888 189 S CB 1.967 65.167 63.200 0.001 0.000 1.110 189 S HN 1.239 nan 8.310 nan 0.000 0.463 190 S N 1.867 117.573 115.700 0.011 0.000 2.600 190 S HA 0.653 5.124 4.470 0.003 0.000 0.265 190 S C -0.172 174.434 174.600 0.010 0.000 1.325 190 S CA -0.328 57.873 58.200 0.003 0.000 1.002 190 S CB 0.929 64.102 63.200 -0.046 0.000 0.921 190 S HN 0.853 nan 8.310 nan 0.000 0.554 191 c N 2.139 120.762 118.600 0.038 0.000 3.332 191 c HA 0.438 5.010 4.570 0.003 0.000 0.329 191 c C -1.067 173.087 174.090 0.107 0.000 1.434 191 c CA -1.020 55.355 56.329 0.075 0.000 1.314 191 c CB 1.070 43.638 42.510 0.096 0.000 1.664 191 c HN 0.811 nan 8.230 nan 0.000 0.457 192 M N 2.580 122.267 119.600 0.144 0.000 2.394 192 M HA 0.196 4.678 4.480 0.003 0.000 0.394 192 M C 1.335 177.738 176.300 0.172 0.000 1.611 192 M CA 1.634 57.033 55.300 0.166 0.000 0.941 192 M CB -1.489 31.222 32.600 0.186 0.000 2.094 192 M HN 1.269 nan 8.290 nan 0.000 0.485 193 G N 2.950 111.868 108.800 0.196 0.000 2.253 193 G HA2 -0.177 3.785 3.960 0.003 0.000 0.209 193 G HA3 -0.177 3.785 3.960 0.003 0.000 0.209 193 G C 0.582 175.653 174.900 0.285 0.000 0.997 193 G CA 0.031 45.289 45.100 0.263 0.000 0.640 193 G HN 0.573 nan 8.290 nan 0.000 0.496 194 D N 1.046 121.551 120.400 0.175 0.000 2.289 194 D HA 0.173 4.814 4.640 0.003 0.000 0.207 194 D C 1.466 177.830 176.300 0.107 0.000 0.966 194 D CA 0.767 54.843 54.000 0.127 0.000 0.868 194 D CB 0.041 40.879 40.800 0.062 0.000 0.943 194 D HN 0.331 nan 8.370 nan 0.000 0.514 195 S N -0.655 115.120 115.700 0.125 0.000 2.571 195 S HA 0.222 4.693 4.470 0.003 0.000 0.298 195 S C 1.552 176.174 174.600 0.037 0.000 1.280 195 S CA 0.994 59.272 58.200 0.131 0.000 1.052 195 S CB 0.735 64.112 63.200 0.294 0.000 0.799 195 S HN 0.498 nan 8.310 nan 0.000 0.501 196 G N 2.152 110.965 108.800 0.021 0.000 2.253 196 G HA2 -0.214 3.747 3.960 0.003 0.000 0.251 196 G HA3 -0.214 3.747 3.960 0.003 0.000 0.251 196 G C 0.483 175.409 174.900 0.044 0.000 0.998 196 G CA 0.162 45.257 45.100 -0.008 0.000 0.621 196 G HN 1.152 nan 8.290 nan 0.000 0.524 197 G N 0.956 109.794 108.800 0.063 0.000 2.651 197 G HA2 0.569 4.531 3.960 0.003 0.000 0.260 197 G HA3 0.569 4.531 3.960 0.003 0.000 0.260 197 G C -1.865 173.080 174.900 0.075 0.000 1.216 197 G CA -0.096 45.047 45.100 0.071 0.000 0.913 197 G HN 0.417 nan 8.290 nan 0.000 0.535 198 P HA 0.330 nan 4.420 nan 0.000 0.284 198 P C -1.156 176.111 177.300 -0.055 0.000 1.258 198 P CA -0.569 62.542 63.100 0.019 0.000 0.824 198 P CB 2.031 33.774 31.700 0.071 0.000 1.038 199 L N 4.399 125.557 121.223 -0.108 0.000 2.388 199 L HA 0.389 4.731 4.340 0.003 0.000 0.267 199 L C -0.794 175.946 176.870 -0.218 0.000 0.995 199 L CA -0.830 53.859 54.840 -0.251 0.000 0.864 199 L CB 1.006 42.767 42.059 -0.497 0.000 1.216 199 L HN 0.199 nan 8.230 nan 0.000 0.430 200 V N 1.478 121.296 119.914 -0.160 0.000 2.667 200 V HA 0.856 4.978 4.120 0.003 0.000 0.308 200 V C -0.268 175.928 176.094 0.170 0.000 1.048 200 V CA -0.594 61.694 62.300 -0.020 0.000 0.928 200 V CB 1.307 33.191 31.823 0.102 0.000 1.004 200 V HN 0.818 nan 8.190 nan 0.000 0.444 201 c N 2.610 121.294 118.600 0.139 0.000 2.898 201 c HA 0.596 5.168 4.570 0.003 0.000 0.304 201 c C -0.021 174.123 174.090 0.090 0.000 1.237 201 c CA -1.062 55.357 56.329 0.150 0.000 1.529 201 c CB 1.748 44.235 42.510 -0.039 0.000 2.021 201 c HN 0.997 nan 8.230 nan 0.000 0.474 202 K N 1.508 121.831 120.400 -0.128 0.000 2.298 202 K HA 0.322 4.644 4.320 0.003 0.000 0.280 202 K C -0.282 176.303 176.600 -0.025 0.000 1.032 202 K CA 0.083 56.194 56.287 -0.294 0.000 0.958 202 K CB 0.705 32.882 32.500 -0.538 0.000 0.978 202 K HN 0.557 nan 8.250 nan 0.000 0.472 203 K N 3.476 123.868 120.400 -0.013 0.000 2.559 203 K HA 0.091 4.412 4.320 0.003 0.000 0.249 203 K C -0.871 175.704 176.600 -0.042 0.000 0.958 203 K CA -0.382 55.925 56.287 0.035 0.000 0.901 203 K CB 0.442 33.021 32.500 0.132 0.000 1.124 203 K HN 0.578 nan 8.250 nan 0.000 0.437 204 N N 3.082 121.744 118.700 -0.064 0.000 2.735 204 N HA -0.210 4.532 4.740 0.003 0.000 0.248 204 N C 0.546 176.007 175.510 -0.082 0.000 1.083 204 N CA 1.503 54.513 53.050 -0.066 0.000 0.703 204 N CB -1.303 37.155 38.487 -0.048 0.000 1.005 204 N HN 1.107 nan 8.380 nan 0.000 0.550 205 G N -2.206 106.517 108.800 -0.130 0.000 2.225 205 G HA2 -0.146 3.815 3.960 0.003 0.000 0.254 205 G HA3 -0.146 3.815 3.960 0.003 0.000 0.254 205 G C 0.159 174.927 174.900 -0.221 0.000 0.988 205 G CA 0.791 45.787 45.100 -0.173 0.000 0.625 205 G HN 1.251 nan 8.290 nan 0.000 0.527 206 A N -0.373 122.348 122.820 -0.165 0.000 2.305 206 A HA 0.640 4.962 4.320 0.003 0.000 0.322 206 A C -0.130 177.373 177.584 -0.133 0.000 1.187 206 A CA -0.588 51.383 52.037 -0.111 0.000 0.825 206 A CB 0.517 19.505 19.000 -0.019 0.000 1.164 206 A HN 0.593 nan 8.150 nan 0.000 0.498 207 W N 1.924 123.245 121.300 0.035 0.000 2.381 207 W HA 0.382 5.044 4.660 0.004 0.000 0.321 207 W C 0.152 176.542 176.519 -0.215 0.000 1.407 207 W CA 0.651 57.983 57.345 -0.023 0.000 1.274 207 W CB 0.942 30.473 29.460 0.119 0.000 1.310 207 W HN 0.579 nan 8.180 nan 0.000 0.551 208 T N 4.594 119.182 114.554 0.056 0.000 2.841 208 T HA 0.281 4.633 4.350 0.003 0.000 0.283 208 T C -0.882 173.718 174.700 -0.166 0.000 1.000 208 T CA -0.881 61.176 62.100 -0.071 0.000 0.977 208 T CB 1.331 70.218 68.868 0.031 0.000 0.979 208 T HN 0.141 nan 8.240 nan 0.000 0.446 209 L N 4.589 125.691 121.223 -0.202 0.000 2.485 209 L HA 0.229 4.571 4.340 0.003 0.000 0.279 209 L C 0.762 177.494 176.870 -0.230 0.000 1.124 209 L CA 0.569 55.288 54.840 -0.201 0.000 0.888 209 L CB 0.087 42.055 42.059 -0.152 0.000 1.217 209 L HN 0.609 nan 8.230 nan 0.000 0.464 210 V N 4.148 123.869 119.914 -0.322 0.000 3.263 210 V HA 0.439 4.561 4.120 0.003 0.000 0.248 210 V C 1.009 176.971 176.094 -0.220 0.000 1.145 210 V CA 0.740 62.792 62.300 -0.412 0.000 1.107 210 V CB 0.075 31.481 31.823 -0.695 0.000 0.797 210 V HN 0.841 nan 8.190 nan 0.000 0.467 211 G N -0.562 108.131 108.800 -0.179 0.000 2.690 211 G HA2 0.716 4.678 3.960 0.003 0.000 0.291 211 G HA3 0.716 4.678 3.960 0.003 0.000 0.291 211 G C -1.646 173.287 174.900 0.055 0.000 1.403 211 G CA -0.541 44.526 45.100 -0.055 0.000 0.864 211 G HN 0.030 nan 8.290 nan 0.000 0.480 212 I N 1.014 121.688 120.570 0.174 0.000 2.436 212 I HA 0.236 4.408 4.170 0.003 0.000 0.289 212 I C 0.134 176.387 176.117 0.226 0.000 1.010 212 I CA -1.034 60.367 61.300 0.168 0.000 1.098 212 I CB 2.221 40.284 38.000 0.106 0.000 1.266 212 I HN 0.150 nan 8.210 nan 0.000 0.434 213 V N 5.284 125.320 119.914 0.204 0.000 2.625 213 V HA -0.081 4.041 4.120 0.003 0.000 0.305 213 V C 0.854 176.942 176.094 -0.010 0.000 1.055 213 V CA 0.896 63.175 62.300 -0.035 0.000 1.209 213 V CB 0.673 32.504 31.823 0.012 0.000 0.877 213 V HN 0.987 nan 8.190 nan 0.000 0.489 214 S N 4.822 120.423 115.700 -0.166 0.000 3.393 214 S HA 0.379 4.851 4.470 0.003 0.000 0.209 214 S C -0.109 174.506 174.600 0.026 0.000 0.897 214 S CA 0.067 58.316 58.200 0.081 0.000 0.825 214 S CB 0.585 63.851 63.200 0.109 0.000 0.898 214 S HN 0.891 nan 8.310 nan 0.000 0.615 215 W N -0.082 121.039 121.300 -0.297 0.000 2.961 215 W HA 0.640 5.302 4.660 0.002 0.000 0.368 215 W C -0.146 176.179 176.519 -0.322 0.000 1.213 215 W CA -0.385 56.775 57.345 -0.309 0.000 1.173 215 W CB 0.252 29.511 29.460 -0.334 0.000 1.487 215 W HN 0.660 nan 8.180 nan 0.000 0.585 216 G N 0.328 109.158 108.800 0.050 0.000 2.452 216 G HA2 0.258 4.220 3.960 0.003 0.000 0.224 216 G HA3 0.258 4.220 3.960 0.003 0.000 0.224 216 G C -1.053 174.056 174.900 0.347 0.000 1.208 216 G CA -0.183 44.891 45.100 -0.044 0.000 0.946 216 G HN 0.836 nan 8.290 nan 0.000 0.481 217 S N -0.015 115.937 115.700 0.421 0.000 2.563 217 S HA 0.272 4.744 4.470 0.003 0.000 0.294 217 S C 1.513 176.198 174.600 0.141 0.000 1.279 217 S CA 0.836 59.235 58.200 0.333 0.000 1.069 217 S CB 0.541 63.811 63.200 0.117 0.000 0.828 217 S HN 0.891 nan 8.310 nan 0.000 0.497 218 S N 2.927 118.701 115.700 0.123 0.000 2.555 218 S HA -0.016 4.456 4.470 0.003 0.000 0.230 218 S C 1.516 175.946 174.600 -0.282 0.000 0.978 218 S CA 1.011 59.214 58.200 0.004 0.000 0.934 218 S CB -0.147 63.090 63.200 0.062 0.000 0.766 218 S HN 0.975 nan 8.310 nan 0.000 0.533 219 T N -3.008 111.293 114.554 -0.421 0.000 3.145 219 T HA 0.203 4.555 4.350 0.003 0.000 0.281 219 T C 0.553 174.870 174.700 -0.639 0.000 1.003 219 T CA -0.137 61.330 62.100 -1.055 0.000 0.901 219 T CB -0.845 67.658 68.868 -0.608 0.000 1.112 219 T HN 0.215 nan 8.240 nan 0.000 0.535 220 c N 1.821 120.251 118.600 -0.284 0.000 4.350 220 c HA -0.146 4.426 4.570 0.003 0.000 0.302 220 c C 0.997 175.049 174.090 -0.064 0.000 1.390 220 c CA 0.331 56.602 56.329 -0.097 0.000 2.016 220 c CB -3.290 39.212 42.510 -0.013 0.000 1.271 220 c HN 0.893 nan 8.230 nan 0.000 0.760 221 S N 0.789 116.442 115.700 -0.078 0.000 2.549 221 S HA 0.336 4.808 4.470 0.003 0.000 0.283 221 S C 1.472 176.037 174.600 -0.057 0.000 1.320 221 S CA 0.616 58.777 58.200 -0.066 0.000 1.058 221 S CB 0.833 63.980 63.200 -0.088 0.000 0.882 221 S HN 0.919 nan 8.310 nan 0.000 0.498 222 T N 1.046 115.573 114.554 -0.044 0.000 3.148 222 T HA 0.023 4.375 4.350 0.003 0.000 0.253 222 T C 1.302 175.964 174.700 -0.063 0.000 1.134 222 T CA 0.635 62.711 62.100 -0.039 0.000 1.051 222 T CB -0.329 68.527 68.868 -0.020 0.000 0.959 222 T HN 0.614 nan 8.240 nan 0.000 0.525 223 S N 0.687 116.328 115.700 -0.100 0.000 2.540 223 S HA 0.215 4.687 4.470 0.003 0.000 0.218 223 S C 0.763 175.221 174.600 -0.237 0.000 0.977 223 S CA -0.323 57.798 58.200 -0.133 0.000 0.918 223 S CB -0.265 62.865 63.200 -0.118 0.000 0.806 223 S HN 0.693 nan 8.310 nan 0.000 0.496 224 T N -0.164 114.225 114.554 -0.276 0.000 2.918 224 T HA 0.666 5.018 4.350 0.003 0.000 0.286 224 T C -3.458 171.124 174.700 -0.196 0.000 1.026 224 T CA -2.555 59.260 62.100 -0.474 0.000 1.031 224 T CB 1.198 69.643 68.868 -0.705 0.000 1.046 224 T HN -0.153 nan 8.240 nan 0.000 0.479 225 P HA 0.340 nan 4.420 nan 0.000 0.271 225 P C 0.254 177.670 177.300 0.194 0.000 1.220 225 P CA 0.017 63.181 63.100 0.106 0.000 0.768 225 P CB 0.304 32.128 31.700 0.207 0.000 0.848 226 G N 2.234 111.084 108.800 0.084 0.000 2.420 226 G HA2 0.474 4.436 3.960 0.003 0.000 0.284 226 G HA3 0.474 4.436 3.960 0.003 0.000 0.284 226 G C -0.830 173.936 174.900 -0.223 0.000 1.177 226 G CA -0.350 44.706 45.100 -0.073 0.000 0.841 226 G HN 0.338 nan 8.290 nan 0.000 0.527 227 V N 1.821 121.299 119.914 -0.727 0.000 2.459 227 V HA 0.517 4.639 4.120 0.003 0.000 0.295 227 V C -0.958 174.663 176.094 -0.789 0.000 1.029 227 V CA -0.681 61.122 62.300 -0.829 0.000 0.874 227 V CB 0.914 31.648 31.823 -1.815 0.000 0.985 227 V HN 0.641 nan 8.190 nan 0.000 0.438 228 Y N 1.329 121.462 120.300 -0.279 0.000 2.570 228 Y HA 0.748 5.300 4.550 0.003 0.000 0.345 228 Y C 0.458 176.324 175.900 -0.057 0.000 1.014 228 Y CA -1.071 56.950 58.100 -0.131 0.000 1.063 228 Y CB 1.736 40.135 38.460 -0.101 0.000 1.272 228 Y HN 0.718 nan 8.280 nan 0.000 0.477 229 A N 2.098 125.008 122.820 0.149 0.000 2.450 229 A HA 0.350 4.672 4.320 0.003 0.000 0.255 229 A C 0.210 177.854 177.584 0.100 0.000 1.096 229 A CA -0.539 51.570 52.037 0.120 0.000 0.778 229 A CB -0.001 19.065 19.000 0.111 0.000 1.031 229 A HN 0.782 nan 8.150 nan 0.000 0.494 230 R N 3.510 124.058 120.500 0.080 0.000 2.272 230 R HA 0.266 4.608 4.340 0.003 0.000 0.334 230 R C 0.390 176.723 176.300 0.056 0.000 1.117 230 R CA -0.323 55.811 56.100 0.057 0.000 0.966 230 R CB 0.183 30.520 30.300 0.062 0.000 1.049 230 R HN 0.564 nan 8.270 nan 0.000 0.477 231 V N 3.243 123.179 119.914 0.035 0.000 2.469 231 V HA -0.278 3.843 4.120 0.003 0.000 0.251 231 V C 2.373 178.508 176.094 0.068 0.000 1.064 231 V CA 2.388 64.716 62.300 0.047 0.000 1.066 231 V CB -0.682 31.145 31.823 0.007 0.000 0.667 231 V HN 0.926 nan 8.190 nan 0.000 0.461 232 T N -0.965 113.635 114.554 0.077 0.000 2.833 232 T HA -0.116 4.236 4.350 0.003 0.000 0.269 232 T C 1.761 176.513 174.700 0.086 0.000 1.054 232 T CA 1.406 63.567 62.100 0.100 0.000 1.135 232 T CB -0.387 68.563 68.868 0.136 0.000 0.869 232 T HN 0.496 nan 8.240 nan 0.000 0.466 233 A N 0.551 123.419 122.820 0.079 0.000 2.169 233 A HA 0.498 4.820 4.320 0.003 0.000 0.212 233 A C 2.018 179.652 177.584 0.083 0.000 1.153 233 A CA 0.347 52.428 52.037 0.073 0.000 0.756 233 A CB -0.378 18.660 19.000 0.062 0.000 0.813 233 A HN 0.571 nan 8.150 nan 0.000 0.471 234 L N -1.866 119.418 121.223 0.102 0.000 2.920 234 L HA 0.169 4.511 4.340 0.003 0.000 0.257 234 L C 1.859 178.864 176.870 0.225 0.000 1.150 234 L CA 0.015 54.945 54.840 0.150 0.000 0.959 234 L CB 0.529 42.657 42.059 0.115 0.000 1.321 234 L HN 0.151 nan 8.230 nan 0.000 0.555 235 V N 0.881 120.882 119.914 0.145 0.000 2.515 235 V HA -0.204 3.918 4.120 0.003 0.000 0.250 235 V C 2.120 178.262 176.094 0.080 0.000 1.058 235 V CA 1.863 64.227 62.300 0.107 0.000 1.064 235 V CB -0.191 31.670 31.823 0.063 0.000 0.675 235 V HN 0.523 nan 8.190 nan 0.000 0.461 236 N N -0.660 118.098 118.700 0.097 0.000 2.166 236 N HA -0.215 4.527 4.740 0.003 0.000 0.186 236 N C 1.415 176.968 175.510 0.072 0.000 1.019 236 N CA 1.920 55.007 53.050 0.062 0.000 0.856 236 N CB -0.527 38.003 38.487 0.071 0.000 0.993 236 N HN 0.817 nan 8.380 nan 0.000 0.426 237 W N 1.930 123.217 121.300 -0.022 0.000 2.363 237 W HA -0.085 4.577 4.660 0.003 0.000 0.296 237 W C 1.831 178.310 176.519 -0.066 0.000 1.212 237 W CA 0.784 58.114 57.345 -0.024 0.000 1.260 237 W CB -0.332 29.133 29.460 0.009 0.000 1.131 237 W HN -0.242 nan 8.180 nan 0.000 0.530 238 V N 1.350 121.218 119.914 -0.078 0.000 2.295 238 V HA -0.345 3.777 4.120 0.003 0.000 0.246 238 V C 2.616 178.424 176.094 -0.478 0.000 1.049 238 V CA 2.240 64.317 62.300 -0.371 0.000 1.024 238 V CB -1.024 30.754 31.823 -0.076 0.000 0.648 238 V HN 0.216 nan 8.190 nan 0.000 0.447 239 Q N -0.278 119.349 119.800 -0.288 0.000 2.084 239 Q HA -0.238 4.104 4.340 0.003 0.000 0.202 239 Q C 2.258 178.063 176.000 -0.324 0.000 0.978 239 Q CA 1.677 57.312 55.803 -0.279 0.000 0.844 239 Q CB -0.372 28.272 28.738 -0.157 0.000 0.898 239 Q HN 0.715 nan 8.270 nan 0.000 0.426 240 Q N -0.297 119.320 119.800 -0.305 0.000 2.124 240 Q HA -0.093 4.249 4.340 0.003 0.000 0.202 240 Q C 2.069 177.828 176.000 -0.401 0.000 0.977 240 Q CA 1.636 57.271 55.803 -0.279 0.000 0.850 240 Q CB -0.058 28.566 28.738 -0.191 0.000 0.901 240 Q HN 0.349 nan 8.270 nan 0.000 0.429 241 T N 1.438 115.603 114.554 -0.649 0.000 2.777 241 T HA -0.075 4.277 4.350 0.003 0.000 0.266 241 T C 1.858 176.079 174.700 -0.798 0.000 1.040 241 T CA 0.827 62.462 62.100 -0.775 0.000 1.141 241 T CB -0.136 68.031 68.868 -1.168 0.000 0.868 241 T HN 0.176 nan 8.240 nan 0.000 0.444 242 L N 0.794 121.485 121.223 -0.886 0.000 2.056 242 L HA -0.037 4.305 4.340 0.003 0.000 0.207 242 L C 3.106 179.696 176.870 -0.467 0.000 1.078 242 L CA 1.227 55.505 54.840 -0.936 0.000 0.749 242 L CB -0.808 40.715 42.059 -0.893 0.000 0.901 242 L HN 0.242 nan 8.230 nan 0.000 0.433 243 A N 0.205 122.815 122.820 -0.350 0.000 1.933 243 A HA -0.089 4.233 4.320 0.003 0.000 0.218 243 A C 2.334 179.832 177.584 -0.144 0.000 1.175 243 A CA 1.678 53.593 52.037 -0.203 0.000 0.628 243 A CB -0.497 18.402 19.000 -0.168 0.000 0.814 243 A HN 0.401 nan 8.150 nan 0.000 0.444 244 A N -1.208 121.513 122.820 -0.166 0.000 2.251 244 A HA 0.240 4.562 4.320 0.003 0.000 0.209 244 A C 0.714 178.277 177.584 -0.035 0.000 1.187 244 A CA 0.003 51.989 52.037 -0.085 0.000 0.823 244 A CB -0.115 18.840 19.000 -0.076 0.000 0.846 244 A HN 0.523 nan 8.150 nan 0.000 0.486 245 N N 0.000 118.668 118.700 -0.053 0.000 1.763 245 N HA 0.000 4.742 4.740 0.003 0.000 0.220 245 N CA 0.000 53.108 53.050 0.097 0.000 0.885 245 N CB 0.000 38.558 38.487 0.119 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667