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 2x2e_1_D DATA FIRST_RESID 7 DATA SEQUENCE EDLIPLVNRL QDAFSAIGQN ADLDLPQIAV VGGQSAGKSS VLENFVGRDF DATA SEQUENCE LPRGSGIVTR RPLVLQLVNA TTEYAEFLHC KGKKFTDFEE VRLEIEAETD DATA SEQUENCE RVTGTNKGIS PVPINLRVYS PHVLNLTLVD LPGXTKVPVG DQPPDIEFQI DATA SEQUENCE RDXLXQFVTK ENCLILAVSP ANSDLANSDA LKVAKEVDPQ GQRTIGVITK DATA SEQUENCE LDLXDEGTDA RDVLENKLLP LRRGYIGVVN RSQKDIDGKK DITAALAAER DATA SEQUENCE KFFLSHPSYR HLADRXGTPY LQKVLNQQLT NHIRDTLPGL RNKLQSQLLS DATA SEQUENCE IEKEVEEYKN FRPDKHGTDS RVXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXD EXLRXYHALK EALSIIG 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.605 176.600 0.008 0.000 1.382 7 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 7 E CB 0.000 29.700 29.700 0.000 0.000 0.812 8 D N 1.167 121.572 120.400 0.008 0.000 2.269 8 D HA -0.009 4.632 4.640 0.001 0.000 0.208 8 D C 1.779 178.087 176.300 0.014 0.000 0.963 8 D CA 1.050 55.057 54.000 0.012 0.000 0.864 8 D CB 0.322 41.128 40.800 0.009 0.000 0.936 8 D HN 0.390 nan 8.370 nan 0.000 0.505 9 L N -2.861 118.369 121.223 0.011 0.000 2.766 9 L HA 0.247 4.587 4.340 0.001 0.000 0.242 9 L C 1.598 178.477 176.870 0.016 0.000 1.136 9 L CA -0.151 54.697 54.840 0.013 0.000 0.933 9 L CB 0.192 42.256 42.059 0.009 0.000 1.241 9 L HN -0.265 nan 8.230 nan 0.000 0.522 10 I N 1.812 122.389 120.570 0.012 0.000 2.194 10 I HA -0.122 4.048 4.170 0.001 0.000 0.246 10 I C 0.025 176.160 176.117 0.030 0.000 1.093 10 I CA 1.509 62.815 61.300 0.008 0.000 1.355 10 I CB -2.091 35.903 38.000 -0.009 0.000 1.046 10 I HN 0.274 nan 8.210 nan 0.000 0.413 11 P HA -0.162 nan 4.420 nan 0.000 0.215 11 P C 2.092 179.428 177.300 0.059 0.000 1.157 11 P CA 1.185 64.324 63.100 0.065 0.000 0.874 11 P CB 0.067 31.803 31.700 0.061 0.000 0.790 12 L N -0.970 120.281 121.223 0.046 0.000 1.988 12 L HA -0.109 4.232 4.340 0.001 0.000 0.207 12 L C 2.434 179.337 176.870 0.054 0.000 1.071 12 L CA 1.777 56.646 54.840 0.048 0.000 0.744 12 L CB -1.791 40.289 42.059 0.036 0.000 0.893 12 L HN -0.105 nan 8.230 nan 0.000 0.433 13 V N 0.709 120.648 119.914 0.041 0.000 2.370 13 V HA -0.319 3.801 4.120 0.001 0.000 0.252 13 V C 2.380 178.505 176.094 0.050 0.000 1.068 13 V CA 1.708 64.031 62.300 0.038 0.000 1.061 13 V CB -0.763 31.070 31.823 0.016 0.000 0.656 13 V HN 0.476 nan 8.190 nan 0.000 0.455 14 N N 0.229 118.961 118.700 0.053 0.000 2.120 14 N HA -0.126 4.615 4.740 0.001 0.000 0.188 14 N C 1.913 177.474 175.510 0.085 0.000 1.024 14 N CA 1.150 54.239 53.050 0.066 0.000 0.852 14 N CB -0.383 38.149 38.487 0.074 0.000 1.003 14 N HN 0.402 nan 8.380 nan 0.000 0.424 15 R N 0.718 121.270 120.500 0.087 0.000 2.115 15 R HA 0.028 4.368 4.340 0.001 0.000 0.230 15 R C 2.271 178.642 176.300 0.118 0.000 1.111 15 R CA 0.338 56.495 56.100 0.095 0.000 0.976 15 R CB -0.919 29.433 30.300 0.086 0.000 0.870 15 R HN 0.330 nan 8.270 nan 0.000 0.445 16 L N 0.731 122.029 121.223 0.124 0.000 1.988 16 L HA -0.209 4.131 4.340 0.001 0.000 0.207 16 L C 2.882 179.901 176.870 0.248 0.000 1.071 16 L CA 1.567 56.518 54.840 0.185 0.000 0.744 16 L CB -0.498 41.647 42.059 0.144 0.000 0.893 16 L HN 0.186 nan 8.230 nan 0.000 0.433 17 Q N 0.047 119.936 119.800 0.149 0.000 2.096 17 Q HA -0.258 4.083 4.340 0.001 0.000 0.204 17 Q C 1.682 177.789 176.000 0.179 0.000 0.982 17 Q CA 2.158 58.040 55.803 0.131 0.000 0.850 17 Q CB 0.007 28.783 28.738 0.063 0.000 0.901 17 Q HN 0.429 nan 8.270 nan 0.000 0.422 18 D N 0.235 120.722 120.400 0.145 0.000 2.097 18 D HA -0.151 4.489 4.640 0.001 0.000 0.195 18 D C 1.785 178.164 176.300 0.131 0.000 0.989 18 D CA 1.516 55.592 54.000 0.127 0.000 0.827 18 D CB -0.411 40.452 40.800 0.104 0.000 0.966 18 D HN 0.461 nan 8.370 nan 0.000 0.456 19 A N 0.029 122.933 122.820 0.139 0.000 1.933 19 A HA -0.134 4.186 4.320 0.001 0.000 0.218 19 A C 2.090 179.713 177.584 0.066 0.000 1.175 19 A CA 0.865 52.954 52.037 0.087 0.000 0.628 19 A CB -0.884 18.158 19.000 0.071 0.000 0.814 19 A HN 0.128 nan 8.150 nan 0.000 0.444 20 F N 1.165 121.141 119.950 0.045 0.000 2.113 20 F HA -0.178 4.350 4.527 0.001 0.000 0.297 20 F C 3.022 178.844 175.800 0.037 0.000 1.103 20 F CA 1.919 59.942 58.000 0.039 0.000 1.248 20 F CB -0.176 38.844 39.000 0.034 0.000 0.999 20 F HN 0.360 nan 8.300 nan 0.000 0.475 21 S N 0.092 115.932 115.700 0.234 0.000 2.382 21 S HA -0.179 4.292 4.470 0.001 0.000 0.228 21 S C 2.226 176.887 174.600 0.101 0.000 1.027 21 S CA 0.788 59.077 58.200 0.149 0.000 0.991 21 S CB -1.028 62.247 63.200 0.125 0.000 0.823 21 S HN 0.271 nan 8.310 nan 0.000 0.469 22 A N 2.560 125.431 122.820 0.085 0.000 1.940 22 A HA 0.051 4.372 4.320 0.001 0.000 0.219 22 A C 2.209 179.812 177.584 0.031 0.000 1.176 22 A CA 1.515 53.583 52.037 0.052 0.000 0.631 22 A CB -0.924 18.100 19.000 0.041 0.000 0.814 22 A HN 0.945 nan 8.150 nan 0.000 0.446 23 I N -4.332 116.249 120.570 0.019 0.000 3.875 23 I HA 0.483 4.653 4.170 0.001 0.000 0.329 23 I C 0.995 177.128 176.117 0.027 0.000 1.295 23 I CA 0.323 61.623 61.300 0.001 0.000 1.129 23 I CB -0.459 37.511 38.000 -0.049 0.000 1.008 23 I HN 0.310 nan 8.210 nan 0.000 0.413 24 G N 2.391 111.226 108.800 0.057 0.000 2.324 24 G HA2 -0.296 3.665 3.960 0.001 0.000 0.292 24 G HA3 -0.296 3.665 3.960 0.001 0.000 0.292 24 G C 0.272 175.227 174.900 0.091 0.000 1.079 24 G CA 0.759 45.900 45.100 0.068 0.000 1.026 24 G HN 0.679 nan 8.290 nan 0.000 0.506 25 Q N -0.859 119.033 119.800 0.153 0.000 2.101 25 Q HA 0.119 4.459 4.340 0.001 0.000 0.236 25 Q C 0.897 177.055 176.000 0.262 0.000 0.772 25 Q CA 0.137 56.071 55.803 0.219 0.000 0.944 25 Q CB 0.326 29.228 28.738 0.274 0.000 1.171 25 Q HN 0.522 nan 8.270 nan 0.000 0.463 26 N N 1.488 120.335 118.700 0.245 0.000 2.816 26 N HA -0.234 4.507 4.740 0.001 0.000 0.308 26 N C -0.648 174.820 175.510 -0.070 0.000 1.147 26 N CA 0.612 53.734 53.050 0.120 0.000 0.763 26 N CB -0.048 38.480 38.487 0.068 0.000 1.008 26 N HN 0.433 nan 8.380 nan 0.000 0.582 27 A N 3.313 125.881 122.820 -0.420 0.000 2.547 27 A HA 0.054 4.374 4.320 0.001 0.000 0.233 27 A C 0.162 177.533 177.584 -0.356 0.000 1.067 27 A CA 0.335 51.924 52.037 -0.746 0.000 0.763 27 A CB 0.250 18.285 19.000 -1.608 0.000 1.007 27 A HN 0.682 nan 8.150 nan 0.000 0.506 28 D N 2.050 122.279 120.400 -0.285 0.000 2.638 28 D HA 0.371 5.011 4.640 0.001 0.000 0.245 28 D C 0.831 177.040 176.300 -0.152 0.000 1.176 28 D CA -0.009 53.891 54.000 -0.168 0.000 0.996 28 D CB 0.315 41.043 40.800 -0.120 0.000 1.012 28 D HN 0.439 nan 8.370 nan 0.000 0.515 29 L N 0.754 121.884 121.223 -0.153 0.000 2.141 29 L HA -0.100 4.241 4.340 0.001 0.000 0.209 29 L C 0.338 177.170 176.870 -0.063 0.000 1.094 29 L CA 0.734 55.508 54.840 -0.109 0.000 0.763 29 L CB -0.219 41.783 42.059 -0.094 0.000 0.908 29 L HN 0.264 nan 8.230 nan 0.000 0.437 30 D N 0.078 120.446 120.400 -0.053 0.000 2.746 30 D HA -0.165 4.475 4.640 0.001 0.000 0.236 30 D C -0.201 176.096 176.300 -0.005 0.000 1.129 30 D CA 0.537 54.522 54.000 -0.026 0.000 0.691 30 D CB -1.659 39.127 40.800 -0.022 0.000 1.077 30 D HN 0.212 nan 8.370 nan 0.000 0.432 31 L N 0.711 121.928 121.223 -0.010 0.000 2.456 31 L HA 0.202 4.542 4.340 0.001 0.000 0.272 31 L C -1.240 175.633 176.870 0.005 0.000 1.189 31 L CA -1.281 53.558 54.840 -0.002 0.000 0.846 31 L CB -0.170 41.882 42.059 -0.012 0.000 1.111 31 L HN -0.169 nan 8.230 nan 0.000 0.475 32 P HA -0.003 nan 4.420 nan 0.000 0.264 32 P C -1.254 176.016 177.300 -0.050 0.000 1.193 32 P CA 0.039 63.139 63.100 -0.001 0.000 0.763 32 P CB 0.714 32.439 31.700 0.042 0.000 0.810 33 Q N 2.016 121.765 119.800 -0.084 0.000 2.626 33 Q HA 0.705 5.046 4.340 0.001 0.000 0.300 33 Q C -1.514 174.401 176.000 -0.141 0.000 0.988 33 Q CA -1.121 54.623 55.803 -0.098 0.000 0.761 33 Q CB 1.427 30.136 28.738 -0.049 0.000 1.494 33 Q HN 0.271 nan 8.270 nan 0.000 0.439 34 I N 1.047 121.517 120.570 -0.168 0.000 2.439 34 I HA 0.665 4.835 4.170 0.001 0.000 0.285 34 I C -0.929 175.074 176.117 -0.190 0.000 1.021 34 I CA -0.781 60.405 61.300 -0.190 0.000 1.091 34 I CB 2.007 39.861 38.000 -0.242 0.000 1.242 34 I HN 0.775 nan 8.210 nan 0.000 0.439 35 A N 6.160 128.885 122.820 -0.158 0.000 2.330 35 A HA 0.798 5.118 4.320 0.001 0.000 0.327 35 A C -0.394 177.108 177.584 -0.136 0.000 1.155 35 A CA -0.626 51.306 52.037 -0.174 0.000 0.803 35 A CB 1.327 20.236 19.000 -0.151 0.000 1.208 35 A HN 0.567 nan 8.150 nan 0.000 0.477 36 V N 1.398 121.229 119.914 -0.138 0.000 2.407 36 V HA 0.730 4.850 4.120 0.001 0.000 0.278 36 V C 0.096 176.145 176.094 -0.075 0.000 1.037 36 V CA -0.561 61.683 62.300 -0.093 0.000 0.900 36 V CB 0.348 32.122 31.823 -0.080 0.000 0.983 36 V HN 1.219 nan 8.190 nan 0.000 0.459 37 V N 1.715 121.600 119.914 -0.049 0.000 2.680 37 V HA 1.140 5.261 4.120 0.001 0.000 0.309 37 V C 0.244 176.327 176.094 -0.019 0.000 1.052 37 V CA 0.288 62.570 62.300 -0.031 0.000 0.908 37 V CB 0.991 32.803 31.823 -0.018 0.000 1.001 37 V HN 1.794 nan 8.190 nan 0.000 0.431 38 G N 1.401 110.193 108.800 -0.014 0.000 2.313 38 G HA2 0.592 4.553 3.960 0.001 0.000 0.296 38 G HA3 0.592 4.553 3.960 0.001 0.000 0.296 38 G C -0.229 174.665 174.900 -0.011 0.000 1.356 38 G CA -0.204 44.891 45.100 -0.008 0.000 0.833 38 G HN 1.418 nan 8.290 nan 0.000 0.552 39 G N -1.135 107.659 108.800 -0.009 0.000 2.636 39 G HA2 0.474 4.434 3.960 0.001 0.000 0.246 39 G HA3 0.474 4.434 3.960 0.001 0.000 0.246 39 G C 0.384 175.273 174.900 -0.017 0.000 1.216 39 G CA 0.293 45.385 45.100 -0.014 0.000 0.854 39 G HN 0.811 nan 8.290 nan 0.000 0.572 40 Q N -0.380 119.407 119.800 -0.022 0.000 2.286 40 Q HA 0.181 4.521 4.340 0.001 0.000 0.290 40 Q C 0.659 176.649 176.000 -0.017 0.000 1.049 40 Q CA 0.854 56.644 55.803 -0.021 0.000 0.923 40 Q CB 0.061 28.785 28.738 -0.024 0.000 1.183 40 Q HN 0.593 nan 8.270 nan 0.000 0.383 41 S N 1.628 117.318 115.700 -0.017 0.000 3.521 41 S HA -0.288 4.182 4.470 0.001 0.000 0.328 41 S C 0.652 175.242 174.600 -0.016 0.000 1.165 41 S CA 0.582 58.772 58.200 -0.016 0.000 0.941 41 S CB -1.513 61.678 63.200 -0.015 0.000 0.951 41 S HN 0.851 nan 8.310 nan 0.000 0.539 42 A N 0.340 123.151 122.820 -0.014 0.000 2.119 42 A HA 0.452 4.773 4.320 0.001 0.000 0.217 42 A C 1.899 179.475 177.584 -0.014 0.000 1.153 42 A CA 1.270 53.300 52.037 -0.011 0.000 0.692 42 A CB -0.568 18.429 19.000 -0.006 0.000 0.799 42 A HN 2.115 nan 8.150 nan 0.000 0.458 43 G N -1.030 107.760 108.800 -0.018 0.000 2.141 43 G HA2 -0.186 3.774 3.960 0.001 0.000 0.164 43 G HA3 -0.186 3.774 3.960 0.001 0.000 0.164 43 G C 0.699 175.588 174.900 -0.018 0.000 1.009 43 G CA 0.441 45.528 45.100 -0.021 0.000 0.677 43 G HN 0.466 nan 8.290 nan 0.000 0.508 44 K N 0.528 120.916 120.400 -0.019 0.000 2.002 44 K HA -0.043 4.278 4.320 0.001 0.000 0.209 44 K C 2.601 179.187 176.600 -0.023 0.000 1.048 44 K CA 1.733 58.007 56.287 -0.022 0.000 0.930 44 K CB -0.296 32.185 32.500 -0.032 0.000 0.714 44 K HN 0.273 nan 8.250 nan 0.000 0.438 45 S N 1.008 116.691 115.700 -0.027 0.000 2.383 45 S HA -0.124 4.347 4.470 0.001 0.000 0.229 45 S C 2.120 176.700 174.600 -0.033 0.000 1.030 45 S CA 1.378 59.559 58.200 -0.030 0.000 1.002 45 S CB -0.203 62.981 63.200 -0.026 0.000 0.829 45 S HN 0.226 nan 8.310 nan 0.000 0.467 46 S N 1.034 116.715 115.700 -0.032 0.000 2.383 46 S HA -0.070 4.400 4.470 0.001 0.000 0.229 46 S C 1.987 176.571 174.600 -0.027 0.000 1.030 46 S CA 1.007 59.183 58.200 -0.040 0.000 1.002 46 S CB -0.368 62.808 63.200 -0.040 0.000 0.829 46 S HN 0.334 nan 8.310 nan 0.000 0.467 47 V N 1.992 121.906 119.914 -0.000 0.000 2.358 47 V HA -0.114 4.006 4.120 0.001 0.000 0.246 47 V C 2.071 178.245 176.094 0.133 0.000 1.047 47 V CA 1.434 63.760 62.300 0.043 0.000 1.035 47 V CB -0.611 31.245 31.823 0.056 0.000 0.658 47 V HN 0.445 nan 8.190 nan 0.000 0.452 48 L N -0.178 121.104 121.223 0.098 0.000 2.156 48 L HA -0.103 4.237 4.340 0.001 0.000 0.208 48 L C 2.563 179.503 176.870 0.118 0.000 1.095 48 L CA 1.265 56.197 54.840 0.152 0.000 0.770 48 L CB -0.559 41.497 42.059 -0.004 0.000 0.914 48 L HN 0.371 nan 8.230 nan 0.000 0.439 49 E N 1.046 121.233 120.200 -0.023 0.000 2.160 49 E HA -0.222 4.129 4.350 0.001 0.000 0.195 49 E C 1.788 178.312 176.600 -0.127 0.000 0.991 49 E CA 1.268 57.587 56.400 -0.136 0.000 0.810 49 E CB -0.114 29.493 29.700 -0.154 0.000 0.742 49 E HN 0.328 nan 8.360 nan 0.000 0.466 50 N N -0.439 118.200 118.700 -0.102 0.000 2.443 50 N HA -0.121 4.620 4.740 0.001 0.000 0.184 50 N C 0.885 176.217 175.510 -0.297 0.000 1.037 50 N CA 0.738 53.657 53.050 -0.218 0.000 0.896 50 N CB -0.230 38.087 38.487 -0.284 0.000 0.959 50 N HN 0.280 nan 8.380 nan 0.000 0.442 51 F N -0.207 119.667 119.950 -0.128 0.000 2.710 51 F HA 0.009 4.537 4.527 0.000 0.000 0.298 51 F C 1.948 177.674 175.800 -0.123 0.000 1.137 51 F CA 0.138 58.073 58.000 -0.109 0.000 1.444 51 F CB 0.313 39.253 39.000 -0.099 0.000 1.111 51 F HN -0.134 nan 8.300 nan 0.000 0.580 52 V N -3.380 116.508 119.914 -0.044 0.000 2.948 52 V HA 0.498 4.619 4.120 0.001 0.000 0.234 52 V C 1.911 177.871 176.094 -0.223 0.000 1.205 52 V CA 0.322 62.535 62.300 -0.144 0.000 1.234 52 V CB -0.699 30.945 31.823 -0.299 0.000 1.020 52 V HN 0.145 nan 8.190 nan 0.000 0.491 53 G N 1.688 110.323 108.800 -0.275 0.000 2.160 53 G HA2 -0.237 3.723 3.960 0.001 0.000 0.251 53 G HA3 -0.237 3.723 3.960 0.001 0.000 0.251 53 G C 0.623 175.351 174.900 -0.286 0.000 1.008 53 G CA 0.543 45.492 45.100 -0.251 0.000 0.724 53 G HN 0.348 nan 8.290 nan 0.000 0.514 54 R N 0.298 120.546 120.500 -0.419 0.000 2.468 54 R HA 0.234 4.574 4.340 0.001 0.000 0.280 54 R C 0.862 177.035 176.300 -0.212 0.000 0.963 54 R CA 0.119 55.987 56.100 -0.388 0.000 1.083 54 R CB -0.162 29.658 30.300 -0.801 0.000 1.200 54 R HN 0.410 nan 8.270 nan 0.000 0.541 55 D N 0.363 120.608 120.400 -0.260 0.000 3.039 55 D HA -0.206 4.434 4.640 0.001 0.000 0.222 55 D C 0.477 176.754 176.300 -0.039 0.000 1.179 55 D CA 1.143 55.061 54.000 -0.136 0.000 0.880 55 D CB -1.270 39.512 40.800 -0.030 0.000 1.115 55 D HN 0.393 nan 8.370 nan 0.000 0.416 56 F N -1.393 118.559 119.950 0.004 0.000 2.789 56 F HA 0.275 4.802 4.527 0.001 0.000 0.300 56 F C 0.641 176.470 175.800 0.049 0.000 1.132 56 F CA -0.512 57.528 58.000 0.065 0.000 1.404 56 F CB -0.065 39.021 39.000 0.143 0.000 1.114 56 F HN -0.137 nan 8.300 nan 0.000 0.584 57 L N 3.975 125.170 121.223 -0.045 0.000 2.325 57 L HA 0.422 4.762 4.340 0.001 0.000 0.284 57 L C -2.353 174.538 176.870 0.035 0.000 1.089 57 L CA -2.554 52.307 54.840 0.034 0.000 0.836 57 L CB 0.114 42.109 42.059 -0.107 0.000 1.184 57 L HN -0.128 nan 8.230 nan 0.000 0.444 58 P HA 0.245 nan 4.420 nan 0.000 0.271 58 P C -0.753 176.556 177.300 0.015 0.000 1.226 58 P CA -0.054 63.073 63.100 0.045 0.000 0.765 58 P CB 0.652 32.384 31.700 0.054 0.000 0.835 59 R N 1.712 122.214 120.500 0.003 0.000 2.892 59 R HA 0.889 5.229 4.340 0.001 0.000 0.265 59 R C -0.232 176.064 176.300 -0.006 0.000 1.025 59 R CA -0.599 55.496 56.100 -0.009 0.000 0.982 59 R CB 2.253 32.539 30.300 -0.023 0.000 1.185 59 R HN 0.702 nan 8.270 nan 0.000 0.484 60 G N -0.100 108.694 108.800 -0.010 0.000 2.345 60 G HA2 0.096 4.057 3.960 0.001 0.000 0.310 60 G HA3 0.096 4.057 3.960 0.001 0.000 0.310 60 G C -1.129 173.765 174.900 -0.010 0.000 1.476 60 G CA -0.705 44.390 45.100 -0.009 0.000 0.978 60 G HN 0.616 nan 8.290 nan 0.000 0.656 61 S N -0.278 115.416 115.700 -0.010 0.000 2.614 61 S HA 0.834 5.304 4.470 0.001 0.000 0.265 61 S C 1.130 175.725 174.600 -0.008 0.000 1.303 61 S CA 0.977 59.171 58.200 -0.010 0.000 1.000 61 S CB 1.282 64.476 63.200 -0.010 0.000 0.935 61 S HN 2.821 nan 8.310 nan 0.000 0.551 62 G N 0.243 109.038 108.800 -0.009 0.000 2.796 62 G HA2 -0.178 3.782 3.960 0.001 0.000 0.571 62 G HA3 -0.178 3.782 3.960 0.001 0.000 0.571 62 G C -0.518 174.376 174.900 -0.009 0.000 1.370 62 G CA -0.337 44.758 45.100 -0.009 0.000 0.856 62 G HN 1.316 nan 8.290 nan 0.000 0.538 63 I N 0.679 121.243 120.570 -0.009 0.000 2.396 63 I HA 0.430 4.600 4.170 0.001 0.000 0.289 63 I C 1.123 177.237 176.117 -0.005 0.000 1.056 63 I CA -0.352 60.943 61.300 -0.009 0.000 1.365 63 I CB 0.768 38.761 38.000 -0.010 0.000 1.407 63 I HN 0.444 nan 8.210 nan 0.000 0.509 64 V N 4.795 124.706 119.914 -0.004 0.000 3.097 64 V HA 0.064 4.184 4.120 0.001 0.000 0.223 64 V C 0.732 176.828 176.094 0.003 0.000 1.199 64 V CA 0.282 62.583 62.300 0.001 0.000 1.260 64 V CB 0.134 31.958 31.823 0.002 0.000 1.155 64 V HN 0.714 nan 8.190 nan 0.000 0.509 65 T N 2.311 116.865 114.554 -0.000 0.000 2.867 65 T HA 0.199 4.550 4.350 0.001 0.000 0.297 65 T C 0.792 175.491 174.700 -0.002 0.000 0.989 65 T CA 0.462 62.562 62.100 0.000 0.000 1.159 65 T CB 0.407 69.269 68.868 -0.010 0.000 0.928 65 T HN 0.301 nan 8.240 nan 0.000 0.538 66 R N 1.751 122.253 120.500 0.002 0.000 2.531 66 R HA 0.241 4.581 4.340 0.001 0.000 0.316 66 R C 0.409 176.714 176.300 0.008 0.000 0.955 66 R CA -0.190 55.912 56.100 0.003 0.000 1.120 66 R CB 0.912 31.213 30.300 0.002 0.000 1.361 66 R HN 0.421 nan 8.270 nan 0.000 0.534 67 R N 0.506 121.012 120.500 0.010 0.000 2.740 67 R HA 0.358 4.698 4.340 0.001 0.000 0.273 67 R C -2.954 173.354 176.300 0.012 0.000 0.998 67 R CA -2.054 54.058 56.100 0.021 0.000 0.900 67 R CB 2.216 32.527 30.300 0.018 0.000 1.223 67 R HN -0.188 nan 8.270 nan 0.000 0.466 68 P HA 0.068 nan 4.420 nan 0.000 0.271 68 P C -1.226 176.057 177.300 -0.029 0.000 1.216 68 P CA -0.327 62.742 63.100 -0.052 0.000 0.771 68 P CB 0.558 32.286 31.700 0.046 0.000 0.864 69 L N 5.217 126.394 121.223 -0.076 0.000 2.316 69 L HA 0.348 4.688 4.340 0.001 0.000 0.280 69 L C -1.015 175.815 176.870 -0.066 0.000 1.006 69 L CA -0.469 54.362 54.840 -0.014 0.000 0.836 69 L CB 1.368 43.445 42.059 0.031 0.000 1.221 69 L HN 0.020 nan 8.230 nan 0.000 0.418 70 V N 6.501 126.402 119.914 -0.023 0.000 2.339 70 V HA 0.265 4.385 4.120 0.001 0.000 0.261 70 V C -0.166 175.906 176.094 -0.035 0.000 1.058 70 V CA -0.375 61.903 62.300 -0.038 0.000 0.897 70 V CB 0.943 32.792 31.823 0.042 0.000 1.052 70 V HN 0.608 nan 8.190 nan 0.000 0.480 71 L N 5.454 126.641 121.223 -0.060 0.000 2.262 71 L HA 0.478 4.818 4.340 0.001 0.000 0.288 71 L C -0.120 176.695 176.870 -0.091 0.000 1.035 71 L CA 0.329 55.134 54.840 -0.058 0.000 0.820 71 L CB 1.307 43.365 42.059 -0.002 0.000 1.204 71 L HN 0.687 nan 8.230 nan 0.000 0.424 72 Q N 5.202 124.933 119.800 -0.116 0.000 2.303 72 Q HA 0.468 4.808 4.340 0.001 0.000 0.257 72 Q C -1.542 174.348 176.000 -0.184 0.000 0.941 72 Q CA -0.556 55.160 55.803 -0.143 0.000 0.931 72 Q CB 1.047 29.697 28.738 -0.147 0.000 1.215 72 Q HN 0.737 nan 8.270 nan 0.000 0.437 73 L N 4.079 125.206 121.223 -0.159 0.000 2.282 73 L HA 0.571 4.911 4.340 0.001 0.000 0.288 73 L C -0.749 176.007 176.870 -0.190 0.000 1.033 73 L CA -0.904 53.843 54.840 -0.154 0.000 0.807 73 L CB 1.663 43.678 42.059 -0.073 0.000 1.209 73 L HN 0.353 nan 8.230 nan 0.000 0.423 74 V N 2.377 122.128 119.914 -0.272 0.000 2.531 74 V HA 0.230 4.350 4.120 0.001 0.000 0.301 74 V C -0.200 175.821 176.094 -0.122 0.000 1.034 74 V CA -0.809 61.346 62.300 -0.240 0.000 0.865 74 V CB 2.047 33.594 31.823 -0.461 0.000 0.995 74 V HN 0.732 nan 8.190 nan 0.000 0.424 75 N N 2.990 121.664 118.700 -0.043 0.000 2.470 75 N HA 0.586 5.326 4.740 0.001 0.000 0.268 75 N C -0.319 175.216 175.510 0.042 0.000 1.136 75 N CA 0.433 53.481 53.050 -0.004 0.000 0.961 75 N CB 0.876 39.362 38.487 -0.001 0.000 1.067 75 N HN 1.020 nan 8.380 nan 0.000 0.468 76 A N 2.127 124.982 122.820 0.058 0.000 2.593 76 A HA 0.410 4.731 4.320 0.001 0.000 0.290 76 A C 0.744 178.361 177.584 0.056 0.000 1.126 76 A CA -0.637 51.461 52.037 0.101 0.000 0.695 76 A CB 0.941 20.069 19.000 0.213 0.000 1.290 76 A HN 0.565 nan 8.150 nan 0.000 0.414 77 T N 0.024 114.616 114.554 0.063 0.000 2.857 77 T HA 0.097 4.447 4.350 0.001 0.000 0.266 77 T C 0.910 175.641 174.700 0.052 0.000 1.048 77 T CA 2.225 64.349 62.100 0.039 0.000 1.139 77 T CB -0.422 68.469 68.868 0.038 0.000 0.874 77 T HN 1.224 nan 8.240 nan 0.000 0.455 78 T N -0.536 114.085 114.554 0.111 0.000 2.932 78 T HA 0.613 4.963 4.350 0.001 0.000 0.289 78 T C -0.784 174.049 174.700 0.222 0.000 1.039 78 T CA -0.947 61.244 62.100 0.151 0.000 1.024 78 T CB 2.230 71.195 68.868 0.162 0.000 1.090 78 T HN 0.136 nan 8.240 nan 0.000 0.496 79 E N 1.136 121.481 120.200 0.242 0.000 2.115 79 E HA 0.525 4.875 4.350 0.001 0.000 0.282 79 E C -1.380 175.432 176.600 0.353 0.000 0.987 79 E CA -0.725 55.852 56.400 0.296 0.000 0.797 79 E CB 0.456 30.375 29.700 0.364 0.000 1.086 79 E HN 0.698 nan 8.360 nan 0.000 0.397 80 Y N 1.335 121.750 120.300 0.191 0.000 2.713 80 Y HA 0.751 5.302 4.550 0.001 0.000 0.335 80 Y C -1.695 174.284 175.900 0.131 0.000 1.222 80 Y CA -1.283 56.848 58.100 0.051 0.000 1.061 80 Y CB 0.701 39.164 38.460 0.006 0.000 1.314 80 Y HN 0.387 nan 8.280 nan 0.000 0.453 81 A N 1.339 124.242 122.820 0.138 0.000 2.498 81 A HA 0.785 5.105 4.320 0.001 0.000 0.298 81 A C -1.456 176.180 177.584 0.086 0.000 1.075 81 A CA -0.576 51.452 52.037 -0.015 0.000 0.714 81 A CB 1.834 20.672 19.000 -0.270 0.000 1.299 81 A HN 0.935 nan 8.150 nan 0.000 0.407 82 E N 1.137 121.301 120.200 -0.060 0.000 2.290 82 E HA 0.614 4.965 4.350 0.001 0.000 0.274 82 E C -1.908 174.563 176.600 -0.215 0.000 0.889 82 E CA -0.518 55.904 56.400 0.037 0.000 0.760 82 E CB 1.444 31.271 29.700 0.211 0.000 1.206 82 E HN 0.353 nan 8.360 nan 0.000 0.419 83 F N 2.190 122.099 119.950 -0.069 0.000 2.404 83 F HA 0.215 4.742 4.527 0.000 0.000 0.339 83 F C 1.223 176.955 175.800 -0.114 0.000 1.105 83 F CA -0.879 57.019 58.000 -0.169 0.000 1.087 83 F CB 1.450 40.172 39.000 -0.463 0.000 1.143 83 F HN 0.523 nan 8.300 nan 0.000 0.491 84 L N 3.367 124.687 121.223 0.162 0.000 2.191 84 L HA -0.201 4.140 4.340 0.001 0.000 0.212 84 L C 2.528 179.487 176.870 0.149 0.000 1.103 84 L CA 1.705 56.632 54.840 0.145 0.000 0.769 84 L CB -0.876 41.277 42.059 0.156 0.000 0.908 84 L HN 0.683 nan 8.230 nan 0.000 0.438 85 H N -3.827 115.348 119.070 0.174 0.000 2.539 85 H HA 0.146 4.702 4.556 0.001 0.000 0.267 85 H C 0.279 175.679 175.328 0.121 0.000 0.982 85 H CA 0.317 56.435 56.048 0.117 0.000 1.146 85 H CB -0.722 29.084 29.762 0.073 0.000 1.382 85 H HN 0.325 nan 8.280 nan 0.000 0.577 86 C N 2.453 121.659 119.300 -0.157 0.000 2.814 86 C HA 0.269 4.730 4.460 0.001 0.000 0.242 86 C C 0.488 175.511 174.990 0.056 0.000 1.704 86 C CA -0.994 58.007 59.018 -0.028 0.000 1.608 86 C CB -0.893 26.874 27.740 0.046 0.000 2.939 86 C HN 0.328 nan 8.230 nan 0.000 0.512 87 K N 0.950 121.384 120.400 0.057 0.000 2.530 87 K HA 0.283 4.603 4.320 0.001 0.000 0.280 87 K C 1.330 177.958 176.600 0.046 0.000 1.004 87 K CA 1.602 57.927 56.287 0.063 0.000 1.071 87 K CB 0.147 32.684 32.500 0.062 0.000 0.876 87 K HN 0.798 nan 8.250 nan 0.000 0.487 88 G N 2.413 111.240 108.800 0.045 0.000 2.194 88 G HA2 -0.284 3.676 3.960 0.001 0.000 0.236 88 G HA3 -0.284 3.676 3.960 0.001 0.000 0.236 88 G C -0.041 174.858 174.900 -0.002 0.000 0.987 88 G CA 0.205 45.314 45.100 0.015 0.000 0.635 88 G HN 0.546 nan 8.290 nan 0.000 0.520 89 K N 0.579 120.994 120.400 0.025 0.000 2.182 89 K HA 0.627 4.948 4.320 0.001 0.000 0.262 89 K C -0.498 176.131 176.600 0.050 0.000 0.957 89 K CA -0.790 55.483 56.287 -0.022 0.000 0.842 89 K CB 0.854 33.305 32.500 -0.082 0.000 1.099 89 K HN 0.054 nan 8.250 nan 0.000 0.438 90 K N 4.347 124.718 120.400 -0.047 0.000 2.367 90 K HA 0.251 4.572 4.320 0.001 0.000 0.263 90 K C -1.448 175.151 176.600 -0.001 0.000 1.000 90 K CA -0.529 55.770 56.287 0.021 0.000 0.891 90 K CB 0.477 32.881 32.500 -0.160 0.000 1.117 90 K HN 0.336 nan 8.250 nan 0.000 0.443 91 F N 2.537 122.489 119.950 0.005 0.000 2.424 91 F HA 0.131 4.658 4.527 0.001 0.000 0.356 91 F C 1.544 177.253 175.800 -0.152 0.000 1.110 91 F CA -0.080 57.882 58.000 -0.064 0.000 1.161 91 F CB 1.647 40.608 39.000 -0.066 0.000 1.115 91 F HN 0.636 nan 8.300 nan 0.000 0.507 92 T N -2.585 111.958 114.554 -0.018 0.000 3.001 92 T HA 0.066 4.417 4.350 0.001 0.000 0.251 92 T C 0.132 174.727 174.700 -0.175 0.000 1.040 92 T CA -0.139 61.902 62.100 -0.099 0.000 0.985 92 T CB 0.022 68.867 68.868 -0.039 0.000 1.011 92 T HN 0.346 nan 8.240 nan 0.000 0.509 93 D N 0.479 120.825 120.400 -0.091 0.000 2.373 93 D HA 0.308 4.948 4.640 0.001 0.000 0.227 93 D C -0.073 176.225 176.300 -0.003 0.000 1.091 93 D CA -1.225 52.770 54.000 -0.008 0.000 0.840 93 D CB 0.514 41.353 40.800 0.065 0.000 1.060 93 D HN 0.046 nan 8.370 nan 0.000 0.502 94 F N 1.587 121.649 119.950 0.187 0.000 2.451 94 F HA -0.038 4.489 4.527 0.001 0.000 0.299 94 F C 2.282 178.200 175.800 0.197 0.000 1.101 94 F CA 0.453 58.573 58.000 0.200 0.000 1.436 94 F CB 0.138 39.292 39.000 0.257 0.000 1.074 94 F HN 0.402 nan 8.300 nan 0.000 0.553 95 E N 0.249 120.631 120.200 0.304 0.000 2.152 95 E HA -0.178 4.172 4.350 0.001 0.000 0.192 95 E C 2.060 178.784 176.600 0.206 0.000 0.983 95 E CA 0.786 57.324 56.400 0.229 0.000 0.818 95 E CB -0.061 29.738 29.700 0.166 0.000 0.758 95 E HN 0.298 nan 8.360 nan 0.000 0.467 96 E N 0.032 120.361 120.200 0.215 0.000 2.152 96 E HA -0.070 4.281 4.350 0.001 0.000 0.192 96 E C 2.008 178.756 176.600 0.245 0.000 0.983 96 E CA 0.367 56.918 56.400 0.251 0.000 0.818 96 E CB -0.035 29.855 29.700 0.316 0.000 0.758 96 E HN -0.005 nan 8.360 nan 0.000 0.467 97 V N 0.514 120.540 119.914 0.186 0.000 2.358 97 V HA -0.213 3.908 4.120 0.001 0.000 0.246 97 V C 2.537 178.711 176.094 0.134 0.000 1.047 97 V CA 2.057 64.379 62.300 0.036 0.000 1.035 97 V CB -0.466 31.287 31.823 -0.117 0.000 0.658 97 V HN 0.251 nan 8.190 nan 0.000 0.452 98 R N -0.410 120.224 120.500 0.223 0.000 2.073 98 R HA -0.154 4.187 4.340 0.001 0.000 0.234 98 R C 2.216 178.598 176.300 0.137 0.000 1.134 98 R CA 1.533 57.772 56.100 0.231 0.000 0.952 98 R CB -0.247 30.199 30.300 0.245 0.000 0.850 98 R HN 0.329 nan 8.270 nan 0.000 0.433 99 L N 1.178 122.472 121.223 0.117 0.000 2.083 99 L HA -0.142 4.199 4.340 0.001 0.000 0.209 99 L C 2.347 179.232 176.870 0.025 0.000 1.083 99 L CA 1.755 56.641 54.840 0.075 0.000 0.752 99 L CB -0.906 41.205 42.059 0.086 0.000 0.899 99 L HN 0.232 nan 8.230 nan 0.000 0.433 100 E N 0.051 120.241 120.200 -0.016 0.000 2.110 100 E HA -0.175 4.175 4.350 0.001 0.000 0.193 100 E C 2.232 178.707 176.600 -0.208 0.000 0.988 100 E CA 1.232 57.519 56.400 -0.187 0.000 0.804 100 E CB -0.225 29.164 29.700 -0.519 0.000 0.745 100 E HN 0.469 nan 8.360 nan 0.000 0.458 101 I N 0.419 120.948 120.570 -0.068 0.000 2.226 101 I HA -0.229 3.941 4.170 0.001 0.000 0.245 101 I C 2.550 178.667 176.117 -0.000 0.000 1.100 101 I CA 1.509 62.820 61.300 0.019 0.000 1.374 101 I CB -0.278 37.812 38.000 0.150 0.000 1.057 101 I HN 0.256 nan 8.210 nan 0.000 0.413 102 E N 1.063 121.272 120.200 0.015 0.000 2.072 102 E HA -0.206 4.144 4.350 0.001 0.000 0.191 102 E C 2.296 178.887 176.600 -0.014 0.000 0.985 102 E CA 1.187 57.594 56.400 0.012 0.000 0.801 102 E CB 0.000 29.718 29.700 0.029 0.000 0.750 102 E HN 0.467 nan 8.360 nan 0.000 0.452 103 A N 1.170 123.974 122.820 -0.028 0.000 1.898 103 A HA -0.169 4.151 4.320 0.001 0.000 0.216 103 A C 2.053 179.596 177.584 -0.067 0.000 1.181 103 A CA 1.265 53.280 52.037 -0.037 0.000 0.620 103 A CB -0.402 18.580 19.000 -0.029 0.000 0.819 103 A HN 0.180 nan 8.150 nan 0.000 0.442 104 E N -0.323 119.809 120.200 -0.114 0.000 2.106 104 E HA -0.110 4.240 4.350 0.001 0.000 0.192 104 E C 2.154 178.687 176.600 -0.112 0.000 0.984 104 E CA 1.583 57.879 56.400 -0.174 0.000 0.806 104 E CB -0.594 28.931 29.700 -0.291 0.000 0.750 104 E HN 0.588 nan 8.360 nan 0.000 0.458 105 T N 0.820 115.335 114.554 -0.066 0.000 2.708 105 T HA -0.190 4.160 4.350 0.001 0.000 0.266 105 T C 1.619 176.300 174.700 -0.031 0.000 1.037 105 T CA 1.757 63.836 62.100 -0.035 0.000 1.146 105 T CB -0.373 68.488 68.868 -0.011 0.000 0.865 105 T HN 0.278 nan 8.240 nan 0.000 0.435 106 D N 0.568 120.951 120.400 -0.028 0.000 2.097 106 D HA -0.123 4.517 4.640 0.001 0.000 0.195 106 D C 2.308 178.592 176.300 -0.027 0.000 0.989 106 D CA 1.027 55.014 54.000 -0.021 0.000 0.827 106 D CB -0.088 40.703 40.800 -0.015 0.000 0.966 106 D HN 0.211 nan 8.370 nan 0.000 0.456 107 R N -0.244 120.231 120.500 -0.041 0.000 2.096 107 R HA -0.141 4.199 4.340 0.001 0.000 0.240 107 R C 1.997 178.274 176.300 -0.039 0.000 1.139 107 R CA 1.744 57.818 56.100 -0.042 0.000 0.952 107 R CB -0.241 30.023 30.300 -0.061 0.000 0.854 107 R HN 0.200 nan 8.270 nan 0.000 0.436 108 V N 0.258 120.143 119.914 -0.048 0.000 2.535 108 V HA -0.141 3.979 4.120 0.001 0.000 0.246 108 V C 2.440 178.523 176.094 -0.019 0.000 1.045 108 V CA 1.827 64.106 62.300 -0.036 0.000 1.058 108 V CB -0.133 31.663 31.823 -0.046 0.000 0.689 108 V HN 0.641 nan 8.190 nan 0.000 0.461 109 T N -1.480 113.064 114.554 -0.016 0.000 2.821 109 T HA 0.000 4.350 4.350 0.001 0.000 0.267 109 T C 1.790 176.487 174.700 -0.005 0.000 1.046 109 T CA 1.324 63.420 62.100 -0.007 0.000 1.139 109 T CB -0.532 68.334 68.868 -0.005 0.000 0.871 109 T HN 1.050 nan 8.240 nan 0.000 0.454 110 G N 1.588 110.383 108.800 -0.008 0.000 2.168 110 G HA2 -0.209 3.751 3.960 0.001 0.000 0.257 110 G HA3 -0.209 3.751 3.960 0.001 0.000 0.257 110 G C 0.295 175.194 174.900 -0.002 0.000 0.997 110 G CA 1.016 46.113 45.100 -0.005 0.000 0.708 110 G HN 1.355 nan 8.290 nan 0.000 0.520 111 T N -4.370 110.183 114.554 -0.002 0.000 2.812 111 T HA 0.572 4.922 4.350 0.001 0.000 0.294 111 T C 0.697 175.396 174.700 -0.001 0.000 1.159 111 T CA 0.133 62.233 62.100 -0.000 0.000 1.008 111 T CB 1.647 70.516 68.868 0.002 0.000 1.289 111 T HN 0.035 nan 8.240 nan 0.000 0.514 112 N N -0.291 118.409 118.700 0.000 0.000 2.207 112 N HA 0.023 4.763 4.740 0.001 0.000 0.182 112 N C 1.079 176.589 175.510 -0.000 0.000 1.020 112 N CA 0.652 53.703 53.050 0.000 0.000 0.858 112 N CB 0.094 38.581 38.487 0.001 0.000 0.991 112 N HN 0.535 nan 8.380 nan 0.000 0.427 113 K N -0.416 119.983 120.400 -0.001 0.000 2.477 113 K HA 0.194 4.515 4.320 0.001 0.000 0.208 113 K C 0.530 177.128 176.600 -0.002 0.000 1.117 113 K CA -0.339 55.947 56.287 -0.002 0.000 1.039 113 K CB 1.550 34.048 32.500 -0.003 0.000 0.937 113 K HN 0.021 nan 8.250 nan 0.000 0.570 114 G N 1.642 110.442 108.800 -0.000 0.000 2.616 114 G HA2 0.413 4.373 3.960 0.001 0.000 0.268 114 G HA3 0.413 4.373 3.960 0.001 0.000 0.268 114 G C 0.018 174.920 174.900 0.003 0.000 1.213 114 G CA -0.422 44.679 45.100 0.002 0.000 0.926 114 G HN 0.129 nan 8.290 nan 0.000 0.523 115 I N -2.725 117.849 120.570 0.006 0.000 3.237 115 I HA 0.847 5.018 4.170 0.001 0.000 0.308 115 I C -0.060 176.065 176.117 0.015 0.000 1.093 115 I CA -1.388 59.917 61.300 0.010 0.000 1.001 115 I CB 2.152 40.159 38.000 0.012 0.000 1.245 115 I HN 0.484 nan 8.210 nan 0.000 0.485 116 S N 0.691 116.403 115.700 0.020 0.000 2.546 116 S HA 0.630 5.100 4.470 0.001 0.000 0.272 116 S C -2.405 172.220 174.600 0.041 0.000 1.140 116 S CA -1.028 57.186 58.200 0.024 0.000 0.920 116 S CB 1.909 65.117 63.200 0.013 0.000 1.083 116 S HN 0.662 nan 8.310 nan 0.000 0.476 117 P HA 0.114 nan 4.420 nan 0.000 0.245 117 P C 0.086 177.438 177.300 0.087 0.000 1.206 117 P CA 0.141 63.289 63.100 0.079 0.000 0.781 117 P CB -0.070 31.666 31.700 0.061 0.000 0.994 118 V N 4.860 124.808 119.914 0.056 0.000 2.450 118 V HA 0.074 4.195 4.120 0.001 0.000 0.281 118 V C -1.671 174.469 176.094 0.077 0.000 1.019 118 V CA -1.110 61.222 62.300 0.053 0.000 1.062 118 V CB -0.140 31.698 31.823 0.025 0.000 0.979 118 V HN 0.156 nan 8.190 nan 0.000 0.477 119 P HA 0.262 nan 4.420 nan 0.000 0.274 119 P C -0.472 176.890 177.300 0.102 0.000 1.231 119 P CA -0.221 62.964 63.100 0.141 0.000 0.790 119 P CB 1.126 32.965 31.700 0.230 0.000 0.951 120 I N 2.736 123.366 120.570 0.100 0.000 2.315 120 I HA 0.201 4.371 4.170 0.001 0.000 0.291 120 I C 0.720 176.939 176.117 0.171 0.000 1.006 120 I CA -0.342 61.039 61.300 0.136 0.000 1.265 120 I CB 0.449 38.532 38.000 0.138 0.000 1.387 120 I HN 0.174 nan 8.210 nan 0.000 0.475 121 N N 7.137 125.969 118.700 0.221 0.000 2.437 121 N HA 0.427 5.168 4.740 0.001 0.000 0.259 121 N C -1.255 174.311 175.510 0.094 0.000 0.983 121 N CA -0.472 52.663 53.050 0.141 0.000 0.937 121 N CB 2.367 40.930 38.487 0.127 0.000 1.122 121 N HN 0.299 nan 8.380 nan 0.000 0.499 122 L N 2.863 124.052 121.223 -0.057 0.000 2.385 122 L HA 0.495 4.836 4.340 0.001 0.000 0.273 122 L C -0.764 175.951 176.870 -0.260 0.000 0.990 122 L CA -0.530 54.120 54.840 -0.317 0.000 0.821 122 L CB 1.426 43.198 42.059 -0.478 0.000 1.279 122 L HN 0.341 nan 8.230 nan 0.000 0.412 123 R N 3.988 124.316 120.500 -0.286 0.000 2.445 123 R HA 0.787 5.127 4.340 0.001 0.000 0.308 123 R C -1.463 174.658 176.300 -0.298 0.000 0.961 123 R CA -0.891 55.051 56.100 -0.263 0.000 0.862 123 R CB 2.229 32.414 30.300 -0.192 0.000 1.144 123 R HN 0.458 nan 8.270 nan 0.000 0.447 124 V N 4.265 123.987 119.914 -0.320 0.000 2.487 124 V HA 0.339 4.460 4.120 0.001 0.000 0.298 124 V C -1.119 174.772 176.094 -0.338 0.000 1.028 124 V CA -0.837 61.347 62.300 -0.193 0.000 0.860 124 V CB 1.397 33.236 31.823 0.026 0.000 0.991 124 V HN 0.623 nan 8.190 nan 0.000 0.427 125 Y N 2.826 122.950 120.300 -0.293 0.000 2.330 125 Y HA 0.697 5.247 4.550 0.001 0.000 0.336 125 Y C 0.554 176.371 175.900 -0.140 0.000 1.036 125 Y CA -0.054 57.857 58.100 -0.315 0.000 1.125 125 Y CB 2.031 40.070 38.460 -0.702 0.000 1.194 125 Y HN 0.625 nan 8.280 nan 0.000 0.469 126 S N 3.531 119.264 115.700 0.054 0.000 2.543 126 S HA 0.355 4.826 4.470 0.001 0.000 0.274 126 S C -2.676 171.902 174.600 -0.037 0.000 1.149 126 S CA -1.334 56.898 58.200 0.054 0.000 0.866 126 S CB 1.806 65.067 63.200 0.102 0.000 1.111 126 S HN 0.350 nan 8.310 nan 0.000 0.457 127 P HA 0.161 nan 4.420 nan 0.000 0.249 127 P C 0.377 177.505 177.300 -0.286 0.000 1.229 127 P CA 0.436 63.395 63.100 -0.236 0.000 0.788 127 P CB -0.160 31.363 31.700 -0.296 0.000 1.072 128 H N -0.574 118.514 119.070 0.030 0.000 2.622 128 H HA 0.151 4.707 4.556 0.001 0.000 0.269 128 H C 1.119 176.447 175.328 -0.001 0.000 0.977 128 H CA 0.138 56.191 56.048 0.008 0.000 1.179 128 H CB 0.366 30.125 29.762 -0.005 0.000 1.458 128 H HN 0.078 nan 8.280 nan 0.000 0.531 129 V N -0.937 119.026 119.914 0.081 0.000 2.975 129 V HA 0.411 4.532 4.120 0.001 0.000 0.318 129 V C 0.251 176.368 176.094 0.038 0.000 1.077 129 V CA -1.129 61.207 62.300 0.060 0.000 1.000 129 V CB 1.981 33.827 31.823 0.038 0.000 1.066 129 V HN -0.164 nan 8.190 nan 0.000 0.452 130 L N 1.945 123.199 121.223 0.052 0.000 2.439 130 L HA 0.482 4.822 4.340 0.001 0.000 0.259 130 L C 0.518 177.386 176.870 -0.003 0.000 1.129 130 L CA -0.073 54.788 54.840 0.035 0.000 0.803 130 L CB 0.696 42.800 42.059 0.075 0.000 1.161 130 L HN 0.747 nan 8.230 nan 0.000 0.462 131 N N 3.950 122.639 118.700 -0.019 0.000 2.439 131 N HA 0.458 5.198 4.740 0.001 0.000 0.243 131 N C -0.944 174.530 175.510 -0.060 0.000 1.088 131 N CA -0.016 53.006 53.050 -0.046 0.000 0.940 131 N CB 0.326 38.793 38.487 -0.034 0.000 1.180 131 N HN 0.467 nan 8.380 nan 0.000 0.505 132 L N -1.421 119.749 121.223 -0.088 0.000 2.940 132 L HA 0.597 4.937 4.340 0.001 0.000 0.270 132 L C -1.192 175.596 176.870 -0.136 0.000 1.030 132 L CA -0.916 53.857 54.840 -0.112 0.000 0.928 132 L CB 1.878 43.854 42.059 -0.137 0.000 1.506 132 L HN -0.049 nan 8.230 nan 0.000 0.405 133 T N 2.368 116.837 114.554 -0.141 0.000 2.786 133 T HA 0.713 5.064 4.350 0.001 0.000 0.283 133 T C -0.373 174.221 174.700 -0.177 0.000 0.992 133 T CA -0.365 61.653 62.100 -0.137 0.000 0.954 133 T CB 1.333 70.145 68.868 -0.094 0.000 0.934 133 T HN 0.423 nan 8.240 nan 0.000 0.440 134 L N 2.677 123.784 121.223 -0.193 0.000 2.334 134 L HA 0.792 5.132 4.340 0.001 0.000 0.273 134 L C -0.602 176.151 176.870 -0.196 0.000 1.013 134 L CA -1.293 53.408 54.840 -0.232 0.000 0.816 134 L CB 1.866 43.757 42.059 -0.280 0.000 1.278 134 L HN 0.303 nan 8.230 nan 0.000 0.431 135 V N 0.791 120.564 119.914 -0.236 0.000 2.376 135 V HA 0.244 4.364 4.120 0.001 0.000 0.287 135 V C -0.639 175.284 176.094 -0.286 0.000 1.015 135 V CA -0.558 61.553 62.300 -0.314 0.000 0.834 135 V CB 1.553 33.058 31.823 -0.530 0.000 1.001 135 V HN 0.633 nan 8.190 nan 0.000 0.428 136 D N 4.290 124.564 120.400 -0.210 0.000 2.304 136 D HA 0.614 5.254 4.640 0.001 0.000 0.250 136 D C -0.690 175.501 176.300 -0.180 0.000 1.107 136 D CA 0.177 54.087 54.000 -0.150 0.000 0.885 136 D CB 1.210 41.964 40.800 -0.076 0.000 1.192 136 D HN 0.400 nan 8.370 nan 0.000 0.436 137 L N 3.689 124.826 121.223 -0.144 0.000 2.409 137 L HA 0.451 4.792 4.340 0.001 0.000 0.262 137 L C -2.266 174.568 176.870 -0.061 0.000 0.992 137 L CA -2.101 52.666 54.840 -0.121 0.000 0.817 137 L CB 2.472 44.446 42.059 -0.141 0.000 1.350 137 L HN 0.257 nan 8.230 nan 0.000 0.411 138 P HA 0.101 nan 4.420 nan 0.000 0.269 138 P C -0.175 177.111 177.300 -0.024 0.000 1.215 138 P CA -0.078 63.008 63.100 -0.022 0.000 0.780 138 P CB 0.683 32.377 31.700 -0.010 0.000 0.898 142 K N -0.374 119.964 120.400 -0.104 0.000 2.474 142 K HA 0.482 4.802 4.320 0.001 0.000 0.202 142 K C 0.161 176.706 176.600 -0.092 0.000 1.248 142 K CA 0.432 56.652 56.287 -0.112 0.000 0.946 142 K CB 1.398 33.861 32.500 -0.063 0.000 1.102 142 K HN 0.690 nan 8.250 nan 0.000 0.541 143 V N 0.552 120.427 119.914 -0.066 0.000 2.760 143 V HA 0.519 4.639 4.120 0.001 0.000 0.309 143 V C -2.973 173.098 176.094 -0.038 0.000 1.077 143 V CA -2.463 59.812 62.300 -0.042 0.000 0.910 143 V CB 1.919 33.729 31.823 -0.022 0.000 1.008 143 V HN -0.068 nan 8.190 nan 0.000 0.424 144 P HA 0.522 nan 4.420 nan 0.000 0.277 144 P C -0.543 176.750 177.300 -0.013 0.000 1.240 144 P CA -0.155 62.933 63.100 -0.020 0.000 0.798 144 P CB 1.765 33.459 31.700 -0.009 0.000 0.979 145 V N -2.648 117.259 119.914 -0.011 0.000 3.001 145 V HA 0.820 4.941 4.120 0.001 0.000 0.314 145 V C 0.658 176.749 176.094 -0.004 0.000 1.099 145 V CA 0.052 62.348 62.300 -0.007 0.000 0.989 145 V CB 0.826 32.643 31.823 -0.009 0.000 1.040 145 V HN 0.981 nan 8.190 nan 0.000 0.434 146 G N 3.250 112.049 108.800 -0.002 0.000 2.634 146 G HA2 -0.346 3.615 3.960 0.001 0.000 0.309 146 G HA3 -0.346 3.615 3.960 0.001 0.000 0.309 146 G C 0.318 175.219 174.900 0.001 0.000 1.265 146 G CA 1.091 46.191 45.100 -0.000 0.000 0.998 146 G HN 1.911 nan 8.290 nan 0.000 0.551 147 D N 1.444 121.845 120.400 0.001 0.000 2.352 147 D HA 0.173 4.813 4.640 0.001 0.000 0.236 147 D C 0.957 177.260 176.300 0.004 0.000 1.148 147 D CA 0.381 54.383 54.000 0.003 0.000 0.844 147 D CB -0.295 40.507 40.800 0.003 0.000 0.933 147 D HN 0.712 nan 8.370 nan 0.000 0.507 148 Q N 0.798 120.599 119.800 0.002 0.000 2.373 148 Q HA 0.300 4.640 4.340 0.001 0.000 0.255 148 Q C -2.157 173.847 176.000 0.007 0.000 0.980 148 Q CA -1.508 54.296 55.803 0.002 0.000 0.882 148 Q CB 0.503 29.238 28.738 -0.005 0.000 1.249 148 Q HN 0.134 nan 8.270 nan 0.000 0.438 149 P HA -0.001 nan 4.420 nan 0.000 0.272 149 P C -2.005 175.312 177.300 0.028 0.000 1.230 149 P CA -1.056 62.058 63.100 0.023 0.000 0.788 149 P CB 0.232 31.950 31.700 0.030 0.000 0.949 150 P HA -0.148 nan 4.420 nan 0.000 0.222 150 P C 0.374 177.726 177.300 0.086 0.000 1.147 150 P CA 1.414 64.545 63.100 0.051 0.000 0.790 150 P CB -0.021 31.711 31.700 0.052 0.000 0.780 151 D N -0.820 119.649 120.400 0.115 0.000 2.395 151 D HA -0.011 4.630 4.640 0.001 0.000 0.226 151 D C 1.513 177.878 176.300 0.109 0.000 1.146 151 D CA -0.686 53.452 54.000 0.229 0.000 0.830 151 D CB -0.837 40.128 40.800 0.275 0.000 0.958 151 D HN 0.009 nan 8.370 nan 0.000 0.501 152 I N 1.484 122.058 120.570 0.007 0.000 2.185 152 I HA -0.292 3.878 4.170 0.001 0.000 0.246 152 I C 2.126 178.161 176.117 -0.137 0.000 1.088 152 I CA 1.688 62.963 61.300 -0.042 0.000 1.347 152 I CB -0.212 37.764 38.000 -0.041 0.000 1.041 152 I HN 0.191 nan 8.210 nan 0.000 0.415 153 E N -0.113 119.895 120.200 -0.320 0.000 2.085 153 E HA -0.281 4.069 4.350 0.001 0.000 0.194 153 E C 2.136 178.423 176.600 -0.520 0.000 0.994 153 E CA 1.855 57.942 56.400 -0.521 0.000 0.801 153 E CB -0.434 28.742 29.700 -0.872 0.000 0.743 153 E HN 0.606 nan 8.360 nan 0.000 0.453 154 F N 0.769 120.725 119.950 0.010 0.000 2.293 154 F HA 0.005 4.532 4.527 0.000 0.000 0.297 154 F C 2.623 178.431 175.800 0.013 0.000 1.089 154 F CA 0.580 58.587 58.000 0.011 0.000 1.377 154 F CB -0.145 38.860 39.000 0.008 0.000 1.051 154 F HN -0.014 nan 8.300 nan 0.000 0.511 155 Q N 0.533 120.404 119.800 0.119 0.000 2.079 155 Q HA -0.144 4.196 4.340 0.001 0.000 0.200 155 Q C 2.364 178.394 176.000 0.050 0.000 0.974 155 Q CA 1.449 57.300 55.803 0.079 0.000 0.840 155 Q CB -0.200 28.571 28.738 0.055 0.000 0.898 155 Q HN 0.494 nan 8.270 nan 0.000 0.430 156 I N 0.143 120.721 120.570 0.012 0.000 2.202 156 I HA -0.277 3.893 4.170 0.001 0.000 0.242 156 I C 2.630 178.762 176.117 0.026 0.000 1.091 156 I CA 1.014 62.318 61.300 0.006 0.000 1.368 156 I CB -0.234 37.748 38.000 -0.030 0.000 1.058 156 I HN 0.143 nan 8.210 nan 0.000 0.410 157 R N 0.896 121.410 120.500 0.023 0.000 2.073 157 R HA -0.136 4.204 4.340 0.001 0.000 0.234 157 R C 0.633 176.977 176.300 0.073 0.000 1.134 157 R CA 1.233 57.363 56.100 0.050 0.000 0.952 157 R CB -0.101 30.241 30.300 0.071 0.000 0.850 157 R HN 0.256 nan 8.270 nan 0.000 0.433 163 F N 0.851 120.791 119.950 -0.016 0.000 2.243 163 F HA -0.003 4.524 4.527 0.000 0.000 0.287 163 F C 2.215 177.996 175.800 -0.031 0.000 1.067 163 F CA 1.108 59.092 58.000 -0.026 0.000 1.304 163 F CB 0.132 39.113 39.000 -0.031 0.000 1.087 163 F HN 0.003 nan 8.300 nan 0.000 0.513 164 V N -1.905 118.111 119.914 0.171 0.000 3.141 164 V HA -0.104 4.016 4.120 0.001 0.000 0.265 164 V C 1.763 177.880 176.094 0.038 0.000 1.126 164 V CA 1.781 64.129 62.300 0.079 0.000 1.141 164 V CB -1.789 30.067 31.823 0.055 0.000 0.743 164 V HN 0.491 nan 8.190 nan 0.000 0.492 165 T N -2.373 112.196 114.554 0.025 0.000 3.088 165 T HA 0.141 4.491 4.350 0.001 0.000 0.259 165 T C 0.771 175.472 174.700 0.001 0.000 1.122 165 T CA 0.053 62.158 62.100 0.007 0.000 1.095 165 T CB -0.411 68.455 68.868 -0.004 0.000 0.930 165 T HN 0.587 nan 8.240 nan 0.000 0.508 166 K N 1.846 122.247 120.400 0.001 0.000 2.322 166 K HA 0.184 4.504 4.320 0.001 0.000 0.283 166 K C 0.826 177.438 176.600 0.021 0.000 1.042 166 K CA -0.495 55.792 56.287 0.000 0.000 0.958 166 K CB 0.867 33.362 32.500 -0.008 0.000 0.984 166 K HN 0.005 nan 8.250 nan 0.000 0.473 167 E N 1.977 122.197 120.200 0.034 0.000 2.209 167 E HA -0.175 4.175 4.350 0.001 0.000 0.196 167 E C 0.554 177.247 176.600 0.155 0.000 0.993 167 E CA 1.427 57.871 56.400 0.074 0.000 0.819 167 E CB -0.117 29.619 29.700 0.060 0.000 0.745 167 E HN 0.553 nan 8.360 nan 0.000 0.477 168 N N -0.517 118.255 118.700 0.120 0.000 2.336 168 N HA -0.007 4.733 4.740 0.001 0.000 0.189 168 N C 0.079 175.545 175.510 -0.073 0.000 1.113 168 N CA 0.049 53.186 53.050 0.144 0.000 0.858 168 N CB 0.100 38.650 38.487 0.105 0.000 0.970 168 N HN -0.024 nan 8.380 nan 0.000 0.471 169 C N 2.014 121.274 119.300 -0.067 0.000 2.246 169 C HA 0.403 4.863 4.460 0.001 0.000 0.329 169 C C 0.219 175.113 174.990 -0.160 0.000 1.221 169 C CA -1.220 57.745 59.018 -0.088 0.000 1.697 169 C CB -1.425 26.324 27.740 0.015 0.000 2.312 169 C HN 0.325 nan 8.230 nan 0.000 0.509 170 L N 6.469 127.554 121.223 -0.230 0.000 2.417 170 L HA 0.417 4.757 4.340 0.001 0.000 0.268 170 L C 0.047 176.835 176.870 -0.137 0.000 1.158 170 L CA 0.040 54.748 54.840 -0.219 0.000 0.819 170 L CB 0.736 42.652 42.059 -0.238 0.000 1.112 170 L HN 0.564 nan 8.230 nan 0.000 0.458 171 I N 3.318 123.821 120.570 -0.112 0.000 2.382 171 I HA 0.189 4.359 4.170 0.001 0.000 0.286 171 I C -0.659 175.404 176.117 -0.090 0.000 1.002 171 I CA -0.588 60.660 61.300 -0.086 0.000 1.135 171 I CB 1.768 39.732 38.000 -0.060 0.000 1.288 171 I HN 0.272 nan 8.210 nan 0.000 0.448 172 L N 6.584 127.755 121.223 -0.086 0.000 2.282 172 L HA 0.424 4.765 4.340 0.001 0.000 0.287 172 L C 0.537 177.373 176.870 -0.055 0.000 1.075 172 L CA -0.191 54.605 54.840 -0.073 0.000 0.839 172 L CB 0.773 42.791 42.059 -0.069 0.000 1.219 172 L HN 0.669 nan 8.230 nan 0.000 0.434 173 A N 5.272 128.058 122.820 -0.057 0.000 2.527 173 A HA 0.506 4.827 4.320 0.001 0.000 0.313 173 A C -0.205 177.378 177.584 -0.002 0.000 1.410 173 A CA -0.425 51.593 52.037 -0.032 0.000 1.060 173 A CB -0.254 18.721 19.000 -0.042 0.000 1.137 173 A HN 0.382 nan 8.150 nan 0.000 0.542 174 V N 2.971 122.887 119.914 0.003 0.000 2.406 174 V HA 0.417 4.538 4.120 0.001 0.000 0.272 174 V C 0.331 176.443 176.094 0.029 0.000 1.043 174 V CA 0.049 62.359 62.300 0.018 0.000 0.915 174 V CB 1.030 32.855 31.823 0.002 0.000 0.988 174 V HN 0.811 nan 8.190 nan 0.000 0.466 175 S N 6.907 122.636 115.700 0.048 0.000 2.538 175 S HA 0.583 5.053 4.470 0.001 0.000 0.288 175 S C -2.800 171.817 174.600 0.029 0.000 1.108 175 S CA -1.085 57.141 58.200 0.043 0.000 0.971 175 S CB 2.473 65.713 63.200 0.067 0.000 1.041 175 S HN 0.639 nan 8.310 nan 0.000 0.483 176 P HA 0.307 nan 4.420 nan 0.000 0.285 176 P C 0.175 177.479 177.300 0.007 0.000 1.259 176 P CA -0.428 62.674 63.100 0.005 0.000 0.794 176 P CB 1.226 32.925 31.700 -0.002 0.000 0.940 177 A N 4.026 126.848 122.820 0.004 0.000 2.070 177 A HA -0.173 4.148 4.320 0.001 0.000 0.220 177 A C 1.411 179.008 177.584 0.023 0.000 1.159 177 A CA 1.339 53.384 52.037 0.013 0.000 0.656 177 A CB -1.177 17.835 19.000 0.020 0.000 0.800 177 A HN 0.682 nan 8.150 nan 0.000 0.453 178 N N -0.431 118.278 118.700 0.016 0.000 2.362 178 N HA 0.075 4.815 4.740 0.001 0.000 0.204 178 N C -0.070 175.448 175.510 0.015 0.000 1.166 178 N CA 0.749 53.810 53.050 0.019 0.000 0.831 178 N CB -0.154 38.340 38.487 0.013 0.000 1.008 178 N HN 0.177 nan 8.380 nan 0.000 0.472 179 S N -0.368 115.340 115.700 0.013 0.000 2.541 179 S HA 0.295 4.765 4.470 0.001 0.000 0.280 179 S C -1.447 173.159 174.600 0.011 0.000 1.112 179 S CA -0.744 57.462 58.200 0.011 0.000 0.925 179 S CB 0.991 64.196 63.200 0.008 0.000 1.067 179 S HN 0.053 nan 8.310 nan 0.000 0.479 180 D N 2.613 123.019 120.400 0.011 0.000 2.472 180 D HA 0.055 4.696 4.640 0.001 0.000 0.237 180 D C 1.305 177.608 176.300 0.006 0.000 1.141 180 D CA -0.020 53.985 54.000 0.008 0.000 0.875 180 D CB 0.613 41.418 40.800 0.009 0.000 1.192 180 D HN 0.419 nan 8.370 nan 0.000 0.450 181 L N 3.118 124.339 121.223 -0.003 0.000 2.127 181 L HA -0.183 4.157 4.340 0.001 0.000 0.211 181 L C 2.068 178.947 176.870 0.014 0.000 1.089 181 L CA 1.818 56.657 54.840 -0.001 0.000 0.757 181 L CB -0.548 41.490 42.059 -0.034 0.000 0.899 181 L HN 0.549 nan 8.230 nan 0.000 0.434 182 A N -0.731 122.096 122.820 0.011 0.000 2.076 182 A HA -0.204 4.116 4.320 0.001 0.000 0.220 182 A C 1.804 179.399 177.584 0.019 0.000 1.160 182 A CA 1.798 53.845 52.037 0.017 0.000 0.653 182 A CB -0.683 18.325 19.000 0.014 0.000 0.801 182 A HN 0.615 nan 8.150 nan 0.000 0.455 183 N N 0.057 118.767 118.700 0.017 0.000 2.398 183 N HA 0.013 4.753 4.740 0.001 0.000 0.188 183 N C 0.321 175.841 175.510 0.018 0.000 1.122 183 N CA 0.396 53.455 53.050 0.015 0.000 0.866 183 N CB -0.056 38.438 38.487 0.011 0.000 0.970 183 N HN 0.297 nan 8.380 nan 0.000 0.462 184 S N 1.216 116.931 115.700 0.025 0.000 2.466 184 S HA 0.012 4.482 4.470 0.001 0.000 0.286 184 S C 0.977 175.593 174.600 0.027 0.000 1.221 184 S CA -0.421 57.797 58.200 0.030 0.000 1.091 184 S CB 0.332 63.562 63.200 0.049 0.000 0.956 184 S HN 0.132 nan 8.310 nan 0.000 0.501 185 D N 4.780 125.190 120.400 0.017 0.000 2.144 185 D HA -0.117 4.523 4.640 0.001 0.000 0.199 185 D C 2.103 178.412 176.300 0.017 0.000 0.984 185 D CA 1.373 55.380 54.000 0.012 0.000 0.834 185 D CB -0.140 40.660 40.800 0.000 0.000 0.955 185 D HN 0.708 nan 8.370 nan 0.000 0.465 186 A N 1.322 124.153 122.820 0.018 0.000 1.883 186 A HA -0.152 4.168 4.320 0.001 0.000 0.217 186 A C 2.389 179.986 177.584 0.022 0.000 1.186 186 A CA 1.011 53.058 52.037 0.017 0.000 0.624 186 A CB -0.843 18.169 19.000 0.020 0.000 0.822 186 A HN 0.164 nan 8.150 nan 0.000 0.444 187 L N -0.782 120.465 121.223 0.040 0.000 2.141 187 L HA -0.156 4.184 4.340 0.001 0.000 0.209 187 L C 2.604 179.495 176.870 0.035 0.000 1.094 187 L CA 1.706 56.573 54.840 0.046 0.000 0.763 187 L CB -0.370 41.738 42.059 0.082 0.000 0.908 187 L HN 0.491 nan 8.230 nan 0.000 0.437 188 K N 0.127 120.547 120.400 0.033 0.000 2.026 188 K HA -0.195 4.125 4.320 0.001 0.000 0.208 188 K C 2.130 178.746 176.600 0.026 0.000 1.048 188 K CA 1.635 57.940 56.287 0.030 0.000 0.929 188 K CB -0.170 32.348 32.500 0.030 0.000 0.713 188 K HN 0.119 nan 8.250 nan 0.000 0.439 189 V N 0.991 120.919 119.914 0.024 0.000 2.427 189 V HA -0.170 3.951 4.120 0.001 0.000 0.248 189 V C 2.191 178.294 176.094 0.016 0.000 1.051 189 V CA 2.075 64.388 62.300 0.022 0.000 1.048 189 V CB -0.368 31.468 31.823 0.022 0.000 0.666 189 V HN 0.484 nan 8.190 nan 0.000 0.456 190 A N -0.422 122.404 122.820 0.010 0.000 1.902 190 A HA -0.232 4.088 4.320 0.001 0.000 0.217 190 A C 2.159 179.745 177.584 0.003 0.000 1.181 190 A CA 2.166 54.203 52.037 -0.001 0.000 0.623 190 A CB -0.589 18.401 19.000 -0.015 0.000 0.818 190 A HN 0.539 nan 8.150 nan 0.000 0.443 191 K N 0.082 120.489 120.400 0.011 0.000 2.057 191 K HA -0.094 4.226 4.320 0.001 0.000 0.207 191 K C 1.949 178.557 176.600 0.014 0.000 1.049 191 K CA 1.662 57.957 56.287 0.014 0.000 0.931 191 K CB -0.221 32.291 32.500 0.021 0.000 0.714 191 K HN 0.667 nan 8.250 nan 0.000 0.440 192 E N -0.363 119.847 120.200 0.017 0.000 2.051 192 E HA -0.174 4.176 4.350 0.001 0.000 0.192 192 E C 1.830 178.439 176.600 0.015 0.000 0.991 192 E CA 1.779 58.190 56.400 0.018 0.000 0.799 192 E CB -0.018 29.696 29.700 0.023 0.000 0.748 192 E HN 0.284 nan 8.360 nan 0.000 0.449 193 V N -1.424 118.499 119.914 0.014 0.000 3.052 193 V HA 0.026 4.146 4.120 0.001 0.000 0.254 193 V C 0.599 176.699 176.094 0.009 0.000 1.100 193 V CA 1.114 63.421 62.300 0.012 0.000 1.112 193 V CB 0.301 32.133 31.823 0.015 0.000 0.738 193 V HN 0.020 nan 8.190 nan 0.000 0.469 194 D N 0.049 120.452 120.400 0.006 0.000 2.656 194 D HA 0.393 5.033 4.640 0.001 0.000 0.303 194 D C -1.800 174.502 176.300 0.004 0.000 1.199 194 D CA -1.890 52.113 54.000 0.004 0.000 0.797 194 D CB 1.286 42.084 40.800 -0.003 0.000 1.170 194 D HN 0.144 nan 8.370 nan 0.000 0.509 195 P HA -0.183 nan 4.420 nan 0.000 0.217 195 P C 1.159 178.463 177.300 0.007 0.000 1.151 195 P CA 1.161 64.266 63.100 0.008 0.000 0.849 195 P CB 0.296 32.002 31.700 0.009 0.000 0.787 196 Q N -1.780 118.023 119.800 0.006 0.000 2.432 196 Q HA 0.146 4.486 4.340 0.001 0.000 0.205 196 Q C 1.583 177.583 176.000 0.001 0.000 0.945 196 Q CA 1.053 56.859 55.803 0.005 0.000 0.924 196 Q CB -0.954 27.788 28.738 0.006 0.000 1.016 196 Q HN 0.311 nan 8.270 nan 0.000 0.503 197 G N 1.557 110.355 108.800 -0.004 0.000 2.179 197 G HA2 -0.334 3.626 3.960 0.001 0.000 0.257 197 G HA3 -0.334 3.626 3.960 0.001 0.000 0.257 197 G C 0.808 175.700 174.900 -0.014 0.000 1.010 197 G CA 0.712 45.802 45.100 -0.017 0.000 0.736 197 G HN 0.331 nan 8.290 nan 0.000 0.513 198 Q N 0.235 120.036 119.800 0.002 0.000 2.224 198 Q HA -0.069 4.272 4.340 0.001 0.000 0.203 198 Q C 2.153 178.169 176.000 0.027 0.000 0.970 198 Q CA 1.736 57.550 55.803 0.018 0.000 0.865 198 Q CB 0.000 28.757 28.738 0.031 0.000 0.922 198 Q HN 0.908 nan 8.270 nan 0.000 0.445 199 R N -1.323 119.179 120.500 0.003 0.000 2.637 199 R HA 0.342 4.683 4.340 0.001 0.000 0.446 199 R C -0.736 175.524 176.300 -0.066 0.000 1.024 199 R CA -0.243 55.839 56.100 -0.030 0.000 1.080 199 R CB 0.179 30.454 30.300 -0.040 0.000 1.421 199 R HN -0.186 nan 8.270 nan 0.000 0.593 200 T N 1.792 116.305 114.554 -0.068 0.000 2.792 200 T HA 0.537 4.887 4.350 0.001 0.000 0.280 200 T C -0.681 173.942 174.700 -0.128 0.000 0.990 200 T CA -0.390 61.654 62.100 -0.093 0.000 0.960 200 T CB 1.529 70.344 68.868 -0.087 0.000 0.939 200 T HN 0.095 nan 8.240 nan 0.000 0.439 201 I N 2.486 122.972 120.570 -0.139 0.000 2.436 201 I HA 0.503 4.673 4.170 0.001 0.000 0.289 201 I C 0.802 176.797 176.117 -0.203 0.000 1.010 201 I CA -0.370 60.831 61.300 -0.164 0.000 1.098 201 I CB 1.759 39.690 38.000 -0.114 0.000 1.266 201 I HN 0.716 nan 8.210 nan 0.000 0.434 202 G N 5.463 114.047 108.800 -0.360 0.000 2.353 202 G HA2 0.558 4.518 3.960 0.001 0.000 0.284 202 G HA3 0.558 4.518 3.960 0.001 0.000 0.284 202 G C -0.756 174.105 174.900 -0.065 0.000 1.172 202 G CA -0.261 44.619 45.100 -0.365 0.000 0.854 202 G HN 0.374 nan 8.290 nan 0.000 0.485 203 V N 4.098 124.035 119.914 0.037 0.000 2.540 203 V HA 0.379 4.500 4.120 0.001 0.000 0.302 203 V C -0.530 175.628 176.094 0.106 0.000 1.035 203 V CA -0.862 61.480 62.300 0.069 0.000 0.873 203 V CB 1.734 33.577 31.823 0.032 0.000 0.992 203 V HN 0.551 nan 8.190 nan 0.000 0.428 204 I N 4.626 125.257 120.570 0.101 0.000 2.382 204 I HA 0.419 4.589 4.170 0.001 0.000 0.285 204 I C 0.631 176.771 176.117 0.038 0.000 1.007 204 I CA -0.041 61.300 61.300 0.068 0.000 1.142 204 I CB 1.623 39.648 38.000 0.041 0.000 1.289 204 I HN 0.787 nan 8.210 nan 0.000 0.453 205 T N 2.045 116.609 114.554 0.017 0.000 2.893 205 T HA 0.464 4.815 4.350 0.001 0.000 0.279 205 T C 0.487 175.164 174.700 -0.038 0.000 0.991 205 T CA -0.699 61.395 62.100 -0.009 0.000 0.950 205 T CB 1.201 70.061 68.868 -0.013 0.000 1.223 205 T HN 0.565 nan 8.240 nan 0.000 0.585 206 K N -0.237 120.118 120.400 -0.075 0.000 3.016 206 K HA -0.164 4.157 4.320 0.001 0.000 0.262 206 K C 1.025 177.560 176.600 -0.109 0.000 1.043 206 K CA 0.455 56.686 56.287 -0.094 0.000 0.761 206 K CB -1.949 30.521 32.500 -0.051 0.000 1.230 206 K HN 0.542 nan 8.250 nan 0.000 0.485 207 L N 0.812 121.932 121.223 -0.171 0.000 2.265 207 L HA -0.197 4.143 4.340 0.001 0.000 0.215 207 L C 2.249 179.018 176.870 -0.169 0.000 1.117 207 L CA 1.710 56.472 54.840 -0.130 0.000 0.782 207 L CB -0.319 41.655 42.059 -0.142 0.000 0.914 207 L HN 0.369 nan 8.230 nan 0.000 0.441 208 D N -0.432 119.711 120.400 -0.428 0.000 2.347 208 D HA -0.062 4.578 4.640 0.001 0.000 0.215 208 D C 0.919 177.190 176.300 -0.049 0.000 0.976 208 D CA 0.467 54.286 54.000 -0.300 0.000 0.884 208 D CB 0.024 40.587 40.800 -0.395 0.000 0.915 208 D HN 0.274 nan 8.370 nan 0.000 0.526 212 E N 1.133 121.354 120.200 0.035 0.000 2.452 212 E HA 0.435 4.785 4.350 0.001 0.000 0.261 212 E C 1.245 177.855 176.600 0.018 0.000 0.987 212 E CA 1.496 57.910 56.400 0.024 0.000 0.926 212 E CB 0.834 30.538 29.700 0.006 0.000 0.934 212 E HN 0.807 nan 8.360 nan 0.000 0.452 213 G N 2.424 111.231 108.800 0.012 0.000 2.176 213 G HA2 -0.247 3.713 3.960 0.001 0.000 0.232 213 G HA3 -0.247 3.713 3.960 0.001 0.000 0.232 213 G C 0.424 175.338 174.900 0.024 0.000 0.986 213 G CA 0.477 45.581 45.100 0.007 0.000 0.643 213 G HN 0.758 nan 8.290 nan 0.000 0.522 214 T N -1.649 112.935 114.554 0.049 0.000 2.907 214 T HA 0.770 5.120 4.350 0.001 0.000 0.290 214 T C -0.879 173.884 174.700 0.106 0.000 1.066 214 T CA 0.355 62.494 62.100 0.064 0.000 1.012 214 T CB 2.914 71.819 68.868 0.061 0.000 1.184 214 T HN 1.058 nan 8.240 nan 0.000 0.522 215 D N -1.172 119.296 120.400 0.112 0.000 2.653 215 D HA 0.531 5.171 4.640 0.001 0.000 0.258 215 D C -0.418 175.993 176.300 0.184 0.000 1.252 215 D CA -0.896 53.205 54.000 0.168 0.000 0.777 215 D CB 0.879 41.724 40.800 0.074 0.000 1.339 215 D HN 0.748 nan 8.370 nan 0.000 0.422 216 A N 0.313 123.306 122.820 0.287 0.000 2.610 216 A HA 0.230 4.550 4.320 0.001 0.000 0.286 216 A C 1.643 179.317 177.584 0.150 0.000 1.306 216 A CA -0.297 51.825 52.037 0.140 0.000 0.942 216 A CB -0.537 18.486 19.000 0.039 0.000 1.112 216 A HN 0.532 nan 8.150 nan 0.000 0.527 217 R N 0.379 121.037 120.500 0.264 0.000 2.096 217 R HA -0.187 4.153 4.340 0.001 0.000 0.240 217 R C 0.978 177.336 176.300 0.098 0.000 1.139 217 R CA 2.142 58.383 56.100 0.235 0.000 0.952 217 R CB -0.123 30.307 30.300 0.217 0.000 0.854 217 R HN 0.476 nan 8.270 nan 0.000 0.436 218 D N -0.310 120.120 120.400 0.051 0.000 2.123 218 D HA -0.138 4.503 4.640 0.001 0.000 0.196 218 D C 1.923 178.183 176.300 -0.066 0.000 0.992 218 D CA 1.263 55.265 54.000 0.004 0.000 0.833 218 D CB -0.118 40.679 40.800 -0.004 0.000 0.954 218 D HN 0.130 nan 8.370 nan 0.000 0.455 219 V N 0.992 120.831 119.914 -0.126 0.000 2.307 219 V HA -0.180 3.940 4.120 0.001 0.000 0.245 219 V C 2.612 178.495 176.094 -0.351 0.000 1.045 219 V CA 1.054 63.157 62.300 -0.329 0.000 1.024 219 V CB -0.457 31.158 31.823 -0.347 0.000 0.651 219 V HN 0.166 nan 8.190 nan 0.000 0.449 220 L N -0.235 120.883 121.223 -0.175 0.000 2.201 220 L HA -0.107 4.233 4.340 0.001 0.000 0.212 220 L C 2.150 179.002 176.870 -0.031 0.000 1.105 220 L CA 1.288 56.063 54.840 -0.108 0.000 0.775 220 L CB -0.529 41.442 42.059 -0.145 0.000 0.913 220 L HN 0.389 nan 8.230 nan 0.000 0.440 221 E N -0.223 119.976 120.200 -0.002 0.000 2.476 221 E HA -0.074 4.276 4.350 0.001 0.000 0.191 221 E C 0.055 176.685 176.600 0.050 0.000 1.064 221 E CA -0.143 56.283 56.400 0.043 0.000 0.866 221 E CB -0.009 29.740 29.700 0.083 0.000 0.952 221 E HN 0.309 nan 8.360 nan 0.000 0.492 222 N N 0.763 119.490 118.700 0.045 0.000 2.747 222 N HA -0.212 4.528 4.740 0.001 0.000 0.249 222 N C 0.097 175.650 175.510 0.071 0.000 1.107 222 N CA 0.939 54.060 53.050 0.120 0.000 0.707 222 N CB -0.758 37.828 38.487 0.165 0.000 1.054 222 N HN 0.213 nan 8.380 nan 0.000 0.555 223 K N -1.060 119.351 120.400 0.018 0.000 2.350 223 K HA 0.177 4.497 4.320 0.001 0.000 0.196 223 K C 1.595 178.200 176.600 0.008 0.000 1.084 223 K CA 0.230 56.529 56.287 0.022 0.000 0.967 223 K CB 0.168 32.681 32.500 0.021 0.000 0.950 223 K HN 0.105 nan 8.250 nan 0.000 0.512 224 L N 0.753 121.959 121.223 -0.028 0.000 2.005 224 L HA 0.050 4.390 4.340 0.001 0.000 0.207 224 L C 0.244 177.116 176.870 0.003 0.000 1.072 224 L CA 1.782 56.606 54.840 -0.028 0.000 0.744 224 L CB 0.120 42.139 42.059 -0.068 0.000 0.895 224 L HN 0.050 nan 8.230 nan 0.000 0.433 225 L N 1.608 122.842 121.223 0.018 0.000 2.481 225 L HA 0.458 4.798 4.340 0.001 0.000 0.255 225 L C -2.443 174.556 176.870 0.216 0.000 1.192 225 L CA -1.763 53.138 54.840 0.102 0.000 0.924 225 L CB 0.821 42.954 42.059 0.124 0.000 1.179 225 L HN -0.009 nan 8.230 nan 0.000 0.491 226 P HA 0.103 nan 4.420 nan 0.000 0.265 226 P C -0.944 176.442 177.300 0.143 0.000 1.193 226 P CA 0.201 63.410 63.100 0.182 0.000 0.765 226 P CB 0.932 32.694 31.700 0.103 0.000 0.823 227 L N 3.505 124.795 121.223 0.112 0.000 2.381 227 L HA 0.397 4.738 4.340 0.001 0.000 0.268 227 L C 1.953 178.810 176.870 -0.022 0.000 0.997 227 L CA -0.905 53.916 54.840 -0.032 0.000 0.818 227 L CB 2.231 44.132 42.059 -0.264 0.000 1.310 227 L HN 0.290 nan 8.230 nan 0.000 0.416 228 R N 0.775 121.260 120.500 -0.025 0.000 2.091 228 R HA -0.087 4.253 4.340 0.001 0.000 0.238 228 R C 1.641 177.927 176.300 -0.023 0.000 1.136 228 R CA 1.388 57.481 56.100 -0.013 0.000 0.959 228 R CB -0.000 30.293 30.300 -0.011 0.000 0.856 228 R HN 0.485 nan 8.270 nan 0.000 0.437 229 R N 0.186 120.652 120.500 -0.058 0.000 2.276 229 R HA 0.119 4.459 4.340 0.001 0.000 0.203 229 R C 1.054 177.315 176.300 -0.064 0.000 1.017 229 R CA 0.829 56.892 56.100 -0.062 0.000 1.010 229 R CB -0.302 29.946 30.300 -0.086 0.000 0.900 229 R HN 0.399 nan 8.270 nan 0.000 0.469 230 G N 0.481 109.228 108.800 -0.088 0.000 2.725 230 G HA2 -0.288 3.672 3.960 0.001 0.000 0.220 230 G HA3 -0.288 3.672 3.960 0.001 0.000 0.220 230 G C -1.192 173.605 174.900 -0.171 0.000 1.357 230 G CA -0.556 44.526 45.100 -0.030 0.000 0.866 230 G HN 0.214 nan 8.290 nan 0.000 0.548 231 Y N -1.036 119.266 120.300 0.003 0.000 2.462 231 Y HA 0.731 5.281 4.550 0.001 0.000 0.346 231 Y C 0.686 176.576 175.900 -0.015 0.000 0.976 231 Y CA -0.811 57.284 58.100 -0.009 0.000 1.044 231 Y CB 1.970 40.418 38.460 -0.019 0.000 1.230 231 Y HN 0.571 nan 8.280 nan 0.000 0.455 232 I N 2.410 123.057 120.570 0.130 0.000 2.418 232 I HA 0.504 4.675 4.170 0.001 0.000 0.287 232 I C 0.389 176.521 176.117 0.024 0.000 1.008 232 I CA -0.702 60.634 61.300 0.061 0.000 1.104 232 I CB 1.820 39.877 38.000 0.096 0.000 1.264 232 I HN 0.788 nan 8.210 nan 0.000 0.438 233 G N 5.267 114.024 108.800 -0.070 0.000 2.420 233 G HA2 0.613 4.574 3.960 0.001 0.000 0.284 233 G HA3 0.613 4.574 3.960 0.001 0.000 0.284 233 G C -0.489 174.487 174.900 0.126 0.000 1.177 233 G CA -0.322 44.796 45.100 0.031 0.000 0.841 233 G HN 0.547 nan 8.290 nan 0.000 0.527 234 V N -1.111 118.922 119.914 0.199 0.000 3.114 234 V HA 0.812 4.932 4.120 0.001 0.000 0.308 234 V C -0.816 175.324 176.094 0.077 0.000 1.168 234 V CA -1.068 61.345 62.300 0.189 0.000 1.015 234 V CB 1.883 33.745 31.823 0.065 0.000 1.050 234 V HN 0.602 nan 8.190 nan 0.000 0.433 235 V N 3.089 123.008 119.914 0.009 0.000 2.419 235 V HA 0.542 4.662 4.120 0.001 0.000 0.287 235 V C -0.457 175.571 176.094 -0.110 0.000 1.017 235 V CA -0.401 61.793 62.300 -0.178 0.000 0.844 235 V CB 0.993 32.553 31.823 -0.438 0.000 1.011 235 V HN 0.977 nan 8.190 nan 0.000 0.429 236 N N 2.670 121.312 118.700 -0.098 0.000 2.502 236 N HA 0.518 5.258 4.740 0.001 0.000 0.280 236 N C 0.117 175.577 175.510 -0.083 0.000 1.223 236 N CA -0.788 52.216 53.050 -0.077 0.000 0.966 236 N CB 1.250 39.700 38.487 -0.061 0.000 1.203 236 N HN 0.486 nan 8.380 nan 0.000 0.565 237 R N 0.193 120.652 120.500 -0.068 0.000 2.570 237 R HA 0.080 4.420 4.340 0.001 0.000 0.277 237 R C 0.632 176.898 176.300 -0.056 0.000 1.039 237 R CA -0.014 56.049 56.100 -0.061 0.000 1.065 237 R CB 0.213 30.481 30.300 -0.053 0.000 0.964 237 R HN 0.642 nan 8.270 nan 0.000 0.428 238 S N 1.559 117.228 115.700 -0.053 0.000 2.608 238 S HA -0.046 4.425 4.470 0.001 0.000 0.261 238 S C 1.051 175.631 174.600 -0.034 0.000 1.314 238 S CA -0.754 57.420 58.200 -0.044 0.000 0.992 238 S CB 1.261 64.437 63.200 -0.041 0.000 0.935 238 S HN 0.669 nan 8.310 nan 0.000 0.564 239 Q N 1.044 120.827 119.800 -0.027 0.000 2.124 239 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 239 Q C 2.072 178.061 176.000 -0.018 0.000 0.977 239 Q CA 2.147 57.938 55.803 -0.021 0.000 0.850 239 Q CB -0.462 28.266 28.738 -0.016 0.000 0.901 239 Q HN 0.861 nan 8.270 nan 0.000 0.429 240 K N -0.327 120.062 120.400 -0.018 0.000 2.032 240 K HA -0.190 4.130 4.320 0.001 0.000 0.209 240 K C 1.213 177.803 176.600 -0.016 0.000 1.048 240 K CA 1.797 58.075 56.287 -0.015 0.000 0.927 240 K CB -0.173 32.318 32.500 -0.014 0.000 0.712 240 K HN 0.220 nan 8.250 nan 0.000 0.441 241 D N 0.608 120.995 120.400 -0.022 0.000 2.224 241 D HA -0.086 4.554 4.640 0.001 0.000 0.205 241 D C 1.965 178.252 176.300 -0.023 0.000 0.965 241 D CA 0.844 54.830 54.000 -0.023 0.000 0.852 241 D CB 0.014 40.796 40.800 -0.030 0.000 0.947 241 D HN 0.323 nan 8.370 nan 0.000 0.494 242 I N 1.152 121.707 120.570 -0.024 0.000 2.163 242 I HA -0.230 3.941 4.170 0.001 0.000 0.240 242 I C 1.724 177.832 176.117 -0.014 0.000 1.081 242 I CA 1.050 62.337 61.300 -0.023 0.000 1.353 242 I CB -0.049 37.937 38.000 -0.023 0.000 1.054 242 I HN -0.154 nan 8.210 nan 0.000 0.407 243 D N 0.838 121.232 120.400 -0.010 0.000 2.178 243 D HA -0.121 4.519 4.640 0.001 0.000 0.201 243 D C 2.008 178.306 176.300 -0.004 0.000 0.980 243 D CA 1.327 55.324 54.000 -0.004 0.000 0.842 243 D CB -0.431 40.367 40.800 -0.003 0.000 0.948 243 D HN 0.394 nan 8.370 nan 0.000 0.472 244 G N 0.099 108.895 108.800 -0.007 0.000 2.920 244 G HA2 -0.130 3.831 3.960 0.001 0.000 0.208 244 G HA3 -0.130 3.831 3.960 0.001 0.000 0.208 244 G C 0.511 175.407 174.900 -0.007 0.000 1.159 244 G CA -0.112 44.984 45.100 -0.006 0.000 0.784 244 G HN -0.018 nan 8.290 nan 0.000 0.535 245 K N -0.731 119.664 120.400 -0.008 0.000 3.281 245 K HA -0.194 4.126 4.320 0.001 0.000 0.295 245 K C 0.496 177.087 176.600 -0.015 0.000 1.233 245 K CA 0.919 57.200 56.287 -0.009 0.000 0.866 245 K CB -1.762 30.737 32.500 -0.002 0.000 1.265 245 K HN 0.618 nan 8.250 nan 0.000 0.482 246 K N 2.292 122.681 120.400 -0.019 0.000 2.489 246 K HA -0.025 4.296 4.320 0.001 0.000 0.278 246 K C 0.408 176.988 176.600 -0.032 0.000 1.000 246 K CA 0.505 56.778 56.287 -0.024 0.000 1.012 246 K CB 0.498 32.983 32.500 -0.026 0.000 0.903 246 K HN 0.181 nan 8.250 nan 0.000 0.485 247 D N 2.817 123.196 120.400 -0.034 0.000 2.466 247 D HA 0.060 4.700 4.640 0.001 0.000 0.262 247 D C 1.271 177.537 176.300 -0.055 0.000 1.177 247 D CA -0.378 53.594 54.000 -0.047 0.000 1.035 247 D CB 0.414 41.187 40.800 -0.046 0.000 1.105 247 D HN 0.463 nan 8.370 nan 0.000 0.551 248 I N -0.628 119.899 120.570 -0.072 0.000 2.286 248 I HA -0.255 3.915 4.170 0.001 0.000 0.248 248 I C 1.934 178.012 176.117 -0.065 0.000 1.115 248 I CA 1.259 62.512 61.300 -0.079 0.000 1.392 248 I CB -0.397 37.539 38.000 -0.107 0.000 1.065 248 I HN 0.442 nan 8.210 nan 0.000 0.418 249 T N 0.962 115.479 114.554 -0.060 0.000 2.684 249 T HA -0.220 4.131 4.350 0.001 0.000 0.267 249 T C 2.054 176.736 174.700 -0.031 0.000 1.036 249 T CA 1.676 63.748 62.100 -0.046 0.000 1.148 249 T CB -0.346 68.497 68.868 -0.042 0.000 0.863 249 T HN 0.499 nan 8.240 nan 0.000 0.436 250 A N 1.359 124.162 122.820 -0.029 0.000 1.902 250 A HA 0.178 4.499 4.320 0.001 0.000 0.217 250 A C 2.657 180.229 177.584 -0.020 0.000 1.181 250 A CA 1.846 53.871 52.037 -0.020 0.000 0.623 250 A CB -1.124 17.864 19.000 -0.020 0.000 0.818 250 A HN 0.514 nan 8.150 nan 0.000 0.443 251 A N -0.235 122.567 122.820 -0.031 0.000 1.902 251 A HA -0.044 4.276 4.320 0.001 0.000 0.217 251 A C 2.160 179.731 177.584 -0.021 0.000 1.181 251 A CA 1.483 53.499 52.037 -0.034 0.000 0.623 251 A CB -0.598 18.373 19.000 -0.049 0.000 0.818 251 A HN 0.476 nan 8.150 nan 0.000 0.443 252 L N -0.919 120.291 121.223 -0.022 0.000 2.083 252 L HA -0.194 4.146 4.340 0.001 0.000 0.209 252 L C 3.090 179.973 176.870 0.022 0.000 1.083 252 L CA 1.027 55.864 54.840 -0.004 0.000 0.752 252 L CB -0.561 41.484 42.059 -0.023 0.000 0.899 252 L HN 0.456 nan 8.230 nan 0.000 0.433 253 A N 0.035 122.864 122.820 0.014 0.000 1.898 253 A HA -0.129 4.191 4.320 0.001 0.000 0.216 253 A C 2.532 180.141 177.584 0.043 0.000 1.181 253 A CA 1.609 53.661 52.037 0.026 0.000 0.620 253 A CB -0.620 18.388 19.000 0.014 0.000 0.819 253 A HN 0.388 nan 8.150 nan 0.000 0.442 254 A N -0.327 122.511 122.820 0.030 0.000 1.933 254 A HA -0.174 4.146 4.320 0.001 0.000 0.218 254 A C 2.046 179.671 177.584 0.068 0.000 1.175 254 A CA 1.768 53.828 52.037 0.038 0.000 0.628 254 A CB -0.505 18.499 19.000 0.006 0.000 0.814 254 A HN 0.685 nan 8.150 nan 0.000 0.444 255 E N -0.483 119.753 120.200 0.060 0.000 2.072 255 E HA -0.260 4.091 4.350 0.001 0.000 0.191 255 E C 2.234 178.990 176.600 0.259 0.000 0.985 255 E CA 1.315 57.779 56.400 0.107 0.000 0.801 255 E CB -0.102 29.669 29.700 0.118 0.000 0.750 255 E HN 0.417 nan 8.360 nan 0.000 0.452 256 R N 1.573 122.197 120.500 0.208 0.000 2.083 256 R HA -0.154 4.186 4.340 0.001 0.000 0.237 256 R C 2.265 178.687 176.300 0.203 0.000 1.137 256 R CA 2.205 58.436 56.100 0.219 0.000 0.951 256 R CB -0.407 29.965 30.300 0.120 0.000 0.851 256 R HN 0.088 nan 8.270 nan 0.000 0.434 257 K N -0.972 119.514 120.400 0.143 0.000 2.057 257 K HA -0.188 4.133 4.320 0.001 0.000 0.207 257 K C 2.001 178.670 176.600 0.115 0.000 1.049 257 K CA 1.664 58.015 56.287 0.107 0.000 0.931 257 K CB -0.415 32.132 32.500 0.078 0.000 0.714 257 K HN 0.225 nan 8.250 nan 0.000 0.440 258 F N 0.727 120.660 119.950 -0.028 0.000 2.069 258 F HA -0.202 4.325 4.527 0.000 0.000 0.298 258 F C 1.595 177.352 175.800 -0.072 0.000 1.113 258 F CA 1.744 59.677 58.000 -0.112 0.000 1.214 258 F CB -0.416 38.408 39.000 -0.293 0.000 0.978 258 F HN -0.008 nan 8.300 nan 0.000 0.474 259 F N 0.106 120.185 119.950 0.215 0.000 2.186 259 F HA -0.143 4.385 4.527 0.000 0.000 0.299 259 F C 2.191 178.007 175.800 0.026 0.000 1.090 259 F CA 0.927 58.992 58.000 0.108 0.000 1.307 259 F CB -0.534 38.550 39.000 0.139 0.000 1.019 259 F HN -0.051 nan 8.300 nan 0.000 0.489 260 L N -1.130 120.204 121.223 0.185 0.000 2.201 260 L HA -0.169 4.172 4.340 0.001 0.000 0.212 260 L C 2.084 178.975 176.870 0.035 0.000 1.105 260 L CA 0.997 55.895 54.840 0.097 0.000 0.775 260 L CB -0.465 41.640 42.059 0.076 0.000 0.913 260 L HN 0.045 nan 8.230 nan 0.000 0.440 261 S N -2.997 112.691 115.700 -0.019 0.000 2.492 261 S HA 0.014 4.484 4.470 0.001 0.000 0.218 261 S C 0.776 175.286 174.600 -0.150 0.000 1.016 261 S CA -0.214 57.938 58.200 -0.080 0.000 0.916 261 S CB -0.105 63.038 63.200 -0.094 0.000 0.791 261 S HN 0.318 nan 8.310 nan 0.000 0.513 262 H N 3.144 122.022 119.070 -0.320 0.000 2.899 262 H HA 0.140 4.697 4.556 0.000 0.000 0.303 262 H C -2.136 173.022 175.328 -0.284 0.000 1.042 262 H CA -1.577 54.214 56.048 -0.429 0.000 1.479 262 H CB 1.226 30.556 29.762 -0.719 0.000 1.493 262 H HN -0.011 nan 8.280 nan 0.000 0.534 263 P HA -0.097 nan 4.420 nan 0.000 0.219 263 P C 0.990 178.307 177.300 0.029 0.000 1.146 263 P CA 1.146 64.204 63.100 -0.070 0.000 0.808 263 P CB 0.473 32.080 31.700 -0.155 0.000 0.779 264 S N -2.875 112.869 115.700 0.074 0.000 2.524 264 S HA 0.109 4.579 4.470 0.001 0.000 0.216 264 S C 1.050 175.696 174.600 0.076 0.000 0.987 264 S CA 0.312 58.474 58.200 -0.063 0.000 0.909 264 S CB -0.495 62.535 63.200 -0.283 0.000 0.781 264 S HN 0.347 nan 8.310 nan 0.000 0.521 265 Y N 0.988 121.368 120.300 0.134 0.000 2.430 265 Y HA 0.199 4.749 4.550 0.000 0.000 0.254 265 Y C 2.231 178.123 175.900 -0.014 0.000 1.088 265 Y CA -0.718 57.392 58.100 0.016 0.000 1.267 265 Y CB 0.057 38.559 38.460 0.069 0.000 1.204 265 Y HN 0.106 nan 8.280 nan 0.000 0.515 266 R N 1.317 121.944 120.500 0.213 0.000 2.139 266 R HA -0.230 4.111 4.340 0.001 0.000 0.243 266 R C 1.535 177.890 176.300 0.092 0.000 1.145 266 R CA 2.149 58.333 56.100 0.139 0.000 0.976 266 R CB -1.220 29.142 30.300 0.104 0.000 0.866 266 R HN 0.484 nan 8.270 nan 0.000 0.449 267 H N 0.668 119.769 119.070 0.052 0.000 2.559 267 H HA 0.074 4.630 4.556 0.001 0.000 0.273 267 H C 1.358 176.689 175.328 0.005 0.000 1.000 267 H CA 0.699 56.761 56.048 0.022 0.000 1.195 267 H CB -0.016 29.758 29.762 0.019 0.000 1.368 267 H HN 0.342 nan 8.280 nan 0.000 0.592 268 L N -0.125 120.811 121.223 -0.478 0.000 2.766 268 L HA 0.376 4.717 4.340 0.001 0.000 0.242 268 L C 2.617 179.309 176.870 -0.296 0.000 1.136 268 L CA 0.334 54.933 54.840 -0.400 0.000 0.933 268 L CB 0.119 41.894 42.059 -0.474 0.000 1.241 268 L HN 0.175 nan 8.230 nan 0.000 0.522 269 A N 0.878 123.591 122.820 -0.179 0.000 1.940 269 A HA -0.290 4.031 4.320 0.001 0.000 0.221 269 A C 1.752 179.187 177.584 -0.248 0.000 1.190 269 A CA 2.436 54.384 52.037 -0.149 0.000 0.647 269 A CB -0.470 18.535 19.000 0.009 0.000 0.821 269 A HN 0.384 nan 8.150 nan 0.000 0.457 270 D N -0.610 119.651 120.400 -0.231 0.000 2.350 270 D HA -0.019 4.621 4.640 0.001 0.000 0.216 270 D C 1.195 177.159 176.300 -0.560 0.000 0.968 270 D CA 1.086 54.923 54.000 -0.272 0.000 0.894 270 D CB -0.082 40.616 40.800 -0.170 0.000 0.909 270 D HN 0.833 nan 8.370 nan 0.000 0.520 274 T N 1.685 116.249 114.554 0.017 0.000 2.684 274 T HA -0.060 4.291 4.350 0.001 0.000 0.267 274 T C -0.350 174.293 174.700 -0.096 0.000 1.036 274 T CA 2.380 64.445 62.100 -0.058 0.000 1.148 274 T CB -0.611 68.205 68.868 -0.085 0.000 0.863 274 T HN 0.308 nan 8.240 nan 0.000 0.436 275 P HA -0.075 nan 4.420 nan 0.000 0.216 275 P C 1.062 178.349 177.300 -0.020 0.000 1.153 275 P CA 0.792 63.858 63.100 -0.056 0.000 0.848 275 P CB -0.106 31.587 31.700 -0.012 0.000 0.787 276 Y N 0.366 120.613 120.300 -0.089 0.000 2.181 276 Y HA -0.173 4.377 4.550 0.001 0.000 0.288 276 Y C 2.093 177.954 175.900 -0.065 0.000 1.146 276 Y CA 1.106 59.158 58.100 -0.080 0.000 1.164 276 Y CB -1.059 37.337 38.460 -0.106 0.000 0.982 276 Y HN -0.211 nan 8.280 nan 0.000 0.515 277 L N 0.728 121.899 121.223 -0.086 0.000 2.046 277 L HA -0.226 4.115 4.340 0.001 0.000 0.208 277 L C 2.477 179.291 176.870 -0.094 0.000 1.077 277 L CA 2.381 57.157 54.840 -0.107 0.000 0.747 277 L CB -1.205 40.843 42.059 -0.018 0.000 0.896 277 L HN 0.452 nan 8.230 nan 0.000 0.432 278 Q N -0.370 119.361 119.800 -0.114 0.000 2.061 278 Q HA -0.293 4.047 4.340 0.001 0.000 0.204 278 Q C 2.365 178.343 176.000 -0.038 0.000 0.984 278 Q CA 2.265 58.040 55.803 -0.046 0.000 0.846 278 Q CB -0.244 28.358 28.738 -0.226 0.000 0.902 278 Q HN 0.600 nan 8.270 nan 0.000 0.421 279 K N -0.336 119.983 120.400 -0.134 0.000 1.991 279 K HA -0.168 4.152 4.320 0.001 0.000 0.212 279 K C 1.939 178.420 176.600 -0.198 0.000 1.049 279 K CA 1.818 58.012 56.287 -0.155 0.000 0.932 279 K CB -0.200 32.186 32.500 -0.190 0.000 0.717 279 K HN 0.175 nan 8.250 nan 0.000 0.441 280 V N 1.885 121.590 119.914 -0.350 0.000 2.343 280 V HA -0.253 3.867 4.120 0.001 0.000 0.247 280 V C 2.455 178.459 176.094 -0.150 0.000 1.051 280 V CA 1.617 63.736 62.300 -0.303 0.000 1.036 280 V CB -0.357 31.204 31.823 -0.436 0.000 0.654 280 V HN 0.366 nan 8.190 nan 0.000 0.451 281 L N 0.071 121.235 121.223 -0.099 0.000 2.017 281 L HA -0.224 4.117 4.340 0.001 0.000 0.208 281 L C 2.495 179.336 176.870 -0.048 0.000 1.073 281 L CA 2.107 56.917 54.840 -0.051 0.000 0.745 281 L CB -0.544 41.530 42.059 0.025 0.000 0.894 281 L HN 0.436 nan 8.230 nan 0.000 0.432 282 N N -0.409 118.279 118.700 -0.021 0.000 2.120 282 N HA -0.267 4.473 4.740 0.001 0.000 0.188 282 N C 1.812 177.303 175.510 -0.031 0.000 1.024 282 N CA 1.427 54.466 53.050 -0.019 0.000 0.852 282 N CB -0.027 38.462 38.487 0.002 0.000 1.003 282 N HN 0.174 nan 8.380 nan 0.000 0.424 283 Q N 0.187 119.960 119.800 -0.046 0.000 2.050 283 Q HA -0.077 4.263 4.340 0.001 0.000 0.202 283 Q C 1.828 177.811 176.000 -0.028 0.000 0.980 283 Q CA 1.581 57.361 55.803 -0.039 0.000 0.840 283 Q CB -0.375 28.330 28.738 -0.055 0.000 0.898 283 Q HN 0.353 nan 8.270 nan 0.000 0.424 284 Q N -0.304 119.473 119.800 -0.039 0.000 2.124 284 Q HA -0.135 4.205 4.340 0.001 0.000 0.202 284 Q C 2.090 178.091 176.000 0.002 0.000 0.977 284 Q CA 1.100 56.889 55.803 -0.022 0.000 0.850 284 Q CB -0.531 28.179 28.738 -0.046 0.000 0.901 284 Q HN 0.371 nan 8.270 nan 0.000 0.429 285 L N 0.551 121.759 121.223 -0.025 0.000 2.017 285 L HA -0.137 4.204 4.340 0.001 0.000 0.208 285 L C 2.144 179.030 176.870 0.027 0.000 1.073 285 L CA 1.954 56.783 54.840 -0.017 0.000 0.745 285 L CB -0.998 41.028 42.059 -0.056 0.000 0.894 285 L HN 0.131 nan 8.230 nan 0.000 0.432 286 T N 0.050 114.608 114.554 0.007 0.000 2.684 286 T HA -0.173 4.178 4.350 0.001 0.000 0.267 286 T C 1.710 176.421 174.700 0.020 0.000 1.036 286 T CA 1.679 63.785 62.100 0.009 0.000 1.148 286 T CB -0.355 68.511 68.868 -0.003 0.000 0.863 286 T HN 0.354 nan 8.240 nan 0.000 0.436 287 N N 0.275 118.988 118.700 0.023 0.000 2.084 287 N HA -0.090 4.650 4.740 0.001 0.000 0.190 287 N C 1.656 177.183 175.510 0.028 0.000 1.030 287 N CA 1.263 54.324 53.050 0.018 0.000 0.849 287 N CB -0.635 37.862 38.487 0.016 0.000 1.012 287 N HN 0.540 nan 8.380 nan 0.000 0.423 288 H N 0.461 119.513 119.070 -0.030 0.000 2.319 288 H HA 0.077 4.633 4.556 0.001 0.000 0.299 288 H C 2.053 177.365 175.328 -0.026 0.000 1.092 288 H CA 1.599 57.630 56.048 -0.029 0.000 1.302 288 H CB -0.212 29.530 29.762 -0.034 0.000 1.373 288 H HN 0.127 nan 8.280 nan 0.000 0.497 289 I N 0.087 120.716 120.570 0.097 0.000 2.127 289 I HA -0.336 3.834 4.170 0.001 0.000 0.241 289 I C 2.823 178.931 176.117 -0.016 0.000 1.075 289 I CA 1.627 62.950 61.300 0.038 0.000 1.334 289 I CB -0.390 37.628 38.000 0.030 0.000 1.040 289 I HN 0.309 nan 8.210 nan 0.000 0.405 290 R N 1.508 121.998 120.500 -0.017 0.000 2.097 290 R HA -0.265 4.075 4.340 0.001 0.000 0.236 290 R C 1.683 177.951 176.300 -0.053 0.000 1.135 290 R CA 2.727 58.810 56.100 -0.029 0.000 0.934 290 R CB -0.535 29.752 30.300 -0.022 0.000 0.846 290 R HN 0.561 nan 8.270 nan 0.000 0.431 291 D N -1.866 118.483 120.400 -0.085 0.000 2.363 291 D HA -0.067 4.573 4.640 0.001 0.000 0.220 291 D C 1.177 177.396 176.300 -0.135 0.000 0.994 291 D CA 0.741 54.677 54.000 -0.106 0.000 0.890 291 D CB 0.196 40.928 40.800 -0.114 0.000 0.906 291 D HN 0.114 nan 8.370 nan 0.000 0.530 292 T N -0.762 113.702 114.554 -0.149 0.000 3.044 292 T HA 0.204 4.555 4.350 0.001 0.000 0.260 292 T C 1.400 176.062 174.700 -0.064 0.000 1.019 292 T CA -0.383 61.638 62.100 -0.133 0.000 0.921 292 T CB -0.256 68.498 68.868 -0.190 0.000 1.053 292 T HN 0.125 nan 8.240 nan 0.000 0.533 293 L N 1.671 122.865 121.223 -0.049 0.000 2.012 293 L HA -0.023 4.317 4.340 0.001 0.000 0.210 293 L C -0.839 176.015 176.870 -0.026 0.000 1.073 293 L CA 1.958 56.781 54.840 -0.029 0.000 0.748 293 L CB -1.041 41.004 42.059 -0.024 0.000 0.891 293 L HN 0.225 nan 8.230 nan 0.000 0.431 294 P HA -0.172 nan 4.420 nan 0.000 0.216 294 P C 1.482 178.768 177.300 -0.023 0.000 1.157 294 P CA 1.871 64.956 63.100 -0.025 0.000 0.880 294 P CB -0.274 31.409 31.700 -0.029 0.000 0.791 295 G N -0.178 108.605 108.800 -0.028 0.000 2.442 295 G HA2 -0.244 3.716 3.960 0.001 0.000 0.219 295 G HA3 -0.244 3.716 3.960 0.001 0.000 0.219 295 G C 1.472 176.361 174.900 -0.019 0.000 1.141 295 G CA 0.331 45.416 45.100 -0.024 0.000 0.763 295 G HN 0.178 nan 8.290 nan 0.000 0.554 296 L N 1.643 122.855 121.223 -0.019 0.000 2.027 296 L HA -0.023 4.318 4.340 0.001 0.000 0.206 296 L C 3.152 180.015 176.870 -0.012 0.000 1.074 296 L CA 2.284 57.115 54.840 -0.015 0.000 0.745 296 L CB -0.893 41.159 42.059 -0.012 0.000 0.898 296 L HN 0.503 nan 8.230 nan 0.000 0.433 297 R N -0.454 120.040 120.500 -0.011 0.000 2.091 297 R HA -0.181 4.159 4.340 0.001 0.000 0.238 297 R C 1.787 178.084 176.300 -0.006 0.000 1.136 297 R CA 1.828 57.923 56.100 -0.008 0.000 0.959 297 R CB -0.712 29.583 30.300 -0.009 0.000 0.856 297 R HN 0.356 nan 8.270 nan 0.000 0.437 298 N N 1.009 119.705 118.700 -0.008 0.000 2.166 298 N HA -0.121 4.620 4.740 0.001 0.000 0.186 298 N C 1.459 176.968 175.510 -0.002 0.000 1.019 298 N CA 1.574 54.621 53.050 -0.005 0.000 0.856 298 N CB -0.095 38.387 38.487 -0.008 0.000 0.993 298 N HN 0.417 nan 8.380 nan 0.000 0.426 299 K N 0.390 120.786 120.400 -0.006 0.000 2.026 299 K HA -0.077 4.243 4.320 0.001 0.000 0.208 299 K C 1.895 178.498 176.600 0.006 0.000 1.048 299 K CA 0.802 57.086 56.287 -0.006 0.000 0.929 299 K CB -0.122 32.366 32.500 -0.019 0.000 0.713 299 K HN -0.020 nan 8.250 nan 0.000 0.439 300 L N 1.821 123.047 121.223 0.005 0.000 2.017 300 L HA -0.194 4.146 4.340 0.001 0.000 0.208 300 L C 2.275 179.158 176.870 0.022 0.000 1.073 300 L CA 1.702 56.553 54.840 0.018 0.000 0.745 300 L CB -0.839 41.226 42.059 0.010 0.000 0.894 300 L HN 0.219 nan 8.230 nan 0.000 0.432 301 Q N -1.401 118.406 119.800 0.012 0.000 2.135 301 Q HA -0.191 4.149 4.340 0.001 0.000 0.204 301 Q C 2.303 178.315 176.000 0.020 0.000 0.981 301 Q CA 1.884 57.694 55.803 0.012 0.000 0.856 301 Q CB -0.164 28.577 28.738 0.006 0.000 0.902 301 Q HN 0.453 nan 8.270 nan 0.000 0.425 302 S N 0.420 116.133 115.700 0.021 0.000 2.355 302 S HA -0.134 4.337 4.470 0.001 0.000 0.222 302 S C 1.870 176.496 174.600 0.043 0.000 1.031 302 S CA 0.826 59.042 58.200 0.026 0.000 0.993 302 S CB -0.103 63.110 63.200 0.020 0.000 0.859 302 S HN 0.323 nan 8.310 nan 0.000 0.453 303 Q N 0.575 120.411 119.800 0.060 0.000 2.124 303 Q HA -0.014 4.326 4.340 0.001 0.000 0.202 303 Q C 2.217 178.271 176.000 0.090 0.000 0.977 303 Q CA 0.697 56.560 55.803 0.101 0.000 0.850 303 Q CB -0.475 28.356 28.738 0.154 0.000 0.901 303 Q HN 0.412 nan 8.270 nan 0.000 0.429 304 L N 0.976 122.240 121.223 0.069 0.000 2.017 304 L HA -0.157 4.183 4.340 0.001 0.000 0.208 304 L C 2.220 179.130 176.870 0.067 0.000 1.073 304 L CA 1.268 56.148 54.840 0.065 0.000 0.745 304 L CB -0.769 41.307 42.059 0.028 0.000 0.894 304 L HN 0.280 nan 8.230 nan 0.000 0.432 305 L N -0.443 120.806 121.223 0.044 0.000 1.989 305 L HA -0.233 4.107 4.340 0.001 0.000 0.211 305 L C 2.685 179.567 176.870 0.019 0.000 1.071 305 L CA 2.370 57.228 54.840 0.030 0.000 0.749 305 L CB -0.885 41.186 42.059 0.020 0.000 0.890 305 L HN 0.389 nan 8.230 nan 0.000 0.431 306 S N -0.058 115.656 115.700 0.023 0.000 2.359 306 S HA -0.168 4.302 4.470 0.001 0.000 0.224 306 S C 2.058 176.652 174.600 -0.010 0.000 1.035 306 S CA 1.353 59.560 58.200 0.011 0.000 1.018 306 S CB -0.142 63.076 63.200 0.030 0.000 0.876 306 S HN 0.437 nan 8.310 nan 0.000 0.448 307 I N 1.852 122.428 120.570 0.010 0.000 2.226 307 I HA -0.104 4.067 4.170 0.001 0.000 0.245 307 I C 2.454 178.511 176.117 -0.100 0.000 1.100 307 I CA 1.378 62.664 61.300 -0.022 0.000 1.374 307 I CB -1.600 36.430 38.000 0.051 0.000 1.057 307 I HN 0.480 nan 8.210 nan 0.000 0.413 308 E N 0.796 120.977 120.200 -0.031 0.000 2.118 308 E HA -0.243 4.108 4.350 0.001 0.000 0.195 308 E C 2.129 178.626 176.600 -0.171 0.000 0.992 308 E CA 1.195 57.537 56.400 -0.097 0.000 0.804 308 E CB -0.065 29.653 29.700 0.029 0.000 0.741 308 E HN 0.502 nan 8.360 nan 0.000 0.458 309 K N 0.551 120.882 120.400 -0.115 0.000 2.057 309 K HA -0.145 4.175 4.320 0.001 0.000 0.207 309 K C 2.176 178.673 176.600 -0.172 0.000 1.049 309 K CA 0.842 57.062 56.287 -0.112 0.000 0.931 309 K CB 0.024 32.486 32.500 -0.063 0.000 0.714 309 K HN 0.040 nan 8.250 nan 0.000 0.440 310 E N 0.696 120.770 120.200 -0.209 0.000 2.015 310 E HA -0.134 4.216 4.350 0.001 0.000 0.191 310 E C 2.148 178.355 176.600 -0.655 0.000 0.991 310 E CA 0.985 57.222 56.400 -0.272 0.000 0.802 310 E CB -0.128 29.458 29.700 -0.190 0.000 0.759 310 E HN 0.003 nan 8.360 nan 0.000 0.447 311 V N 1.580 120.979 119.914 -0.858 0.000 2.469 311 V HA -0.261 3.860 4.120 0.001 0.000 0.251 311 V C 2.437 178.056 176.094 -0.791 0.000 1.064 311 V CA 2.051 63.573 62.300 -1.297 0.000 1.066 311 V CB -0.558 30.682 31.823 -0.973 0.000 0.667 311 V HN 0.242 nan 8.190 nan 0.000 0.461 312 E N 1.300 121.228 120.200 -0.453 0.000 2.171 312 E HA -0.240 4.111 4.350 0.001 0.000 0.197 312 E C 1.564 178.070 176.600 -0.156 0.000 0.997 312 E CA 1.522 57.778 56.400 -0.241 0.000 0.810 312 E CB -0.202 29.403 29.700 -0.158 0.000 0.738 312 E HN 0.740 nan 8.360 nan 0.000 0.467 313 E N -0.426 119.678 120.200 -0.159 0.000 2.336 313 E HA 0.100 4.450 4.350 0.001 0.000 0.214 313 E C -0.518 176.196 176.600 0.191 0.000 1.144 313 E CA -0.267 56.132 56.400 -0.001 0.000 1.294 313 E CB 0.133 29.839 29.700 0.011 0.000 1.263 313 E HN 0.372 nan 8.360 nan 0.000 0.439 314 Y N 0.444 120.711 120.300 -0.056 0.000 2.545 314 Y HA 0.332 4.883 4.550 0.001 0.000 0.324 314 Y C 1.127 177.008 175.900 -0.031 0.000 1.220 314 Y CA -0.923 57.149 58.100 -0.046 0.000 1.290 314 Y CB 1.395 39.816 38.460 -0.066 0.000 1.355 314 Y HN -0.096 nan 8.280 nan 0.000 0.516 315 K N 0.739 121.202 120.400 0.106 0.000 2.919 315 K HA -0.089 4.231 4.320 0.001 0.000 0.104 315 K C 0.114 176.706 176.600 -0.014 0.000 1.154 315 K CA 0.155 56.463 56.287 0.034 0.000 1.013 315 K CB -0.679 31.835 32.500 0.023 0.000 1.059 315 K HN 0.867 nan 8.250 nan 0.000 0.336 316 N N 0.759 119.416 118.700 -0.072 0.000 1.548 316 N HA -0.305 4.436 4.740 0.001 0.000 0.131 316 N C 0.361 175.914 175.510 0.071 0.000 0.587 316 N CA 1.595 54.600 53.050 -0.074 0.000 0.818 316 N CB -0.701 37.692 38.487 -0.157 0.000 0.839 316 N HN 0.219 nan 8.380 nan 0.000 1.275 317 F N 1.525 121.420 119.950 -0.092 0.000 2.361 317 F HA 0.372 4.900 4.527 0.001 0.000 0.364 317 F C 1.583 177.344 175.800 -0.064 0.000 1.117 317 F CA -0.923 57.032 58.000 -0.076 0.000 1.071 317 F CB 0.986 39.938 39.000 -0.080 0.000 1.188 317 F HN 0.114 nan 8.300 nan 0.000 0.464 318 R N 2.788 122.988 120.500 -0.500 0.000 2.128 318 R HA 0.151 4.491 4.340 0.001 0.000 0.211 318 R C -1.393 174.564 176.300 -0.572 0.000 1.067 318 R CA -0.020 55.841 56.100 -0.398 0.000 1.010 318 R CB -1.131 29.011 30.300 -0.264 0.000 0.922 318 R HN 0.421 nan 8.270 nan 0.000 0.457 319 P HA -0.018 nan 4.420 nan 0.000 0.280 319 P C -0.825 176.192 177.300 -0.472 0.000 1.278 319 P CA 0.043 62.674 63.100 -0.782 0.000 0.787 319 P CB 0.282 31.454 31.700 -0.879 0.000 1.163 320 D N -0.526 119.734 120.400 -0.233 0.000 2.372 320 D HA 0.014 4.654 4.640 0.001 0.000 0.243 320 D C 1.222 177.436 176.300 -0.142 0.000 1.121 320 D CA -0.041 53.883 54.000 -0.127 0.000 0.898 320 D CB 0.321 41.075 40.800 -0.078 0.000 1.202 320 D HN 0.375 nan 8.370 nan 0.000 0.428 321 K N 1.687 122.073 120.400 -0.023 0.000 2.998 321 K HA -0.417 3.904 4.320 0.001 0.000 0.212 321 K C 1.214 177.798 176.600 -0.027 0.000 0.774 321 K CA 2.232 58.524 56.287 0.008 0.000 1.020 321 K CB -1.617 30.914 32.500 0.052 0.000 1.385 321 K HN 0.782 nan 8.250 nan 0.000 0.614 322 H N 0.955 120.062 119.070 0.063 0.000 1.657 322 H HA 0.230 4.786 4.556 0.001 0.000 0.298 322 H C 1.498 176.556 175.328 -0.450 0.000 1.966 322 H CA 0.500 56.493 56.048 -0.092 0.000 1.328 322 H CB -0.808 28.929 29.762 -0.041 0.000 1.699 322 H HN 0.804 nan 8.280 nan 0.000 0.477 323 G N 0.599 109.175 108.800 -0.373 0.000 2.333 323 G HA2 -0.271 3.690 3.960 0.001 0.000 0.296 323 G HA3 -0.271 3.690 3.960 0.001 0.000 0.296 323 G C -0.047 174.326 174.900 -0.878 0.000 1.059 323 G CA 0.479 44.955 45.100 -1.039 0.000 1.050 323 G HN 0.860 nan 8.290 nan 0.000 0.508 324 T N 0.341 114.656 114.554 -0.399 0.000 2.937 324 T HA 0.356 4.707 4.350 0.001 0.000 0.316 324 T C 0.259 174.824 174.700 -0.226 0.000 1.079 324 T CA 0.904 62.851 62.100 -0.255 0.000 1.131 324 T CB 1.278 70.064 68.868 -0.138 0.000 1.000 324 T HN 0.378 nan 8.240 nan 0.000 0.549 325 D N 0.839 121.139 120.400 -0.166 0.000 2.472 325 D HA 0.227 4.868 4.640 0.001 0.000 0.248 325 D C 0.741 176.989 176.300 -0.086 0.000 1.271 325 D CA -0.377 53.546 54.000 -0.127 0.000 0.888 325 D CB 0.579 41.295 40.800 -0.140 0.000 1.337 325 D HN 0.345 nan 8.370 nan 0.000 0.526 326 S N 1.324 116.985 115.700 -0.065 0.000 2.382 326 S HA -0.134 4.336 4.470 0.001 0.000 0.228 326 S C 1.834 176.413 174.600 -0.035 0.000 1.027 326 S CA 0.663 58.838 58.200 -0.040 0.000 0.991 326 S CB 0.207 63.390 63.200 -0.029 0.000 0.823 326 S HN 0.491 nan 8.310 nan 0.000 0.469 327 R N 0.854 121.328 120.500 -0.044 0.000 2.083 327 R HA -0.037 4.303 4.340 0.001 0.000 0.237 327 R C 1.300 177.578 176.300 -0.038 0.000 1.137 327 R CA 0.946 57.022 56.100 -0.040 0.000 0.951 327 R CB -0.550 29.725 30.300 -0.041 0.000 0.851 327 R HN 0.305 nan 8.270 nan 0.000 0.434 733 H N 0.597 119.635 119.070 -0.052 0.000 2.387 733 H HA 0.092 4.648 4.556 0.001 0.000 0.299 733 H C 2.187 177.452 175.328 -0.105 0.000 1.090 733 H CA 1.826 57.781 56.048 -0.155 0.000 1.332 733 H CB -0.001 29.758 29.762 -0.004 0.000 1.386 733 H HN 0.475 nan 8.280 nan 0.000 0.516 734 A N 0.926 123.793 122.820 0.077 0.000 1.902 734 A HA -0.143 4.178 4.320 0.001 0.000 0.217 734 A C 2.099 179.694 177.584 0.019 0.000 1.181 734 A CA 1.161 53.234 52.037 0.059 0.000 0.623 734 A CB -0.488 18.565 19.000 0.088 0.000 0.818 734 A HN 0.210 nan 8.150 nan 0.000 0.443 735 L N 0.021 121.242 121.223 -0.003 0.000 2.017 735 L HA -0.159 4.182 4.340 0.001 0.000 0.208 735 L C 2.343 179.177 176.870 -0.059 0.000 1.073 735 L CA 2.075 56.907 54.840 -0.013 0.000 0.745 735 L CB -1.111 40.946 42.059 -0.003 0.000 0.894 735 L HN 0.423 nan 8.230 nan 0.000 0.432 736 K N -0.556 119.759 120.400 -0.141 0.000 2.057 736 K HA -0.174 4.146 4.320 0.001 0.000 0.207 736 K C 1.923 178.484 176.600 -0.066 0.000 1.049 736 K CA 1.404 57.608 56.287 -0.139 0.000 0.931 736 K CB -0.105 32.246 32.500 -0.247 0.000 0.714 736 K HN 0.399 nan 8.250 nan 0.000 0.440 737 E N 0.615 120.791 120.200 -0.041 0.000 2.106 737 E HA -0.161 4.190 4.350 0.001 0.000 0.192 737 E C 2.059 178.655 176.600 -0.007 0.000 0.984 737 E CA 0.894 57.286 56.400 -0.013 0.000 0.806 737 E CB -0.085 29.618 29.700 0.005 0.000 0.750 737 E HN 0.325 nan 8.360 nan 0.000 0.458 738 A N 1.398 124.216 122.820 -0.004 0.000 1.877 738 A HA -0.181 4.139 4.320 0.001 0.000 0.216 738 A C 2.119 179.701 177.584 -0.004 0.000 1.186 738 A CA 1.046 53.085 52.037 0.003 0.000 0.620 738 A CB -0.466 18.540 19.000 0.010 0.000 0.822 738 A HN 0.124 nan 8.150 nan 0.000 0.443 739 L N 0.849 122.064 121.223 -0.012 0.000 2.046 739 L HA -0.150 4.191 4.340 0.001 0.000 0.208 739 L C 2.966 179.829 176.870 -0.011 0.000 1.077 739 L CA 2.469 57.301 54.840 -0.013 0.000 0.747 739 L CB -1.606 40.442 42.059 -0.019 0.000 0.896 739 L HN 0.658 nan 8.230 nan 0.000 0.432 740 S N -0.878 114.813 115.700 -0.014 0.000 2.419 740 S HA -0.118 4.352 4.470 0.001 0.000 0.233 740 S C 1.917 176.514 174.600 -0.005 0.000 1.016 740 S CA 0.964 59.158 58.200 -0.010 0.000 0.974 740 S CB -0.431 62.763 63.200 -0.010 0.000 0.786 740 S HN 0.444 nan 8.310 nan 0.000 0.492 741 I N 0.535 121.103 120.570 -0.003 0.000 2.731 741 I HA 0.230 4.401 4.170 0.001 0.000 0.260 741 I C 1.924 178.040 176.117 -0.002 0.000 1.138 741 I CA 0.529 61.829 61.300 -0.000 0.000 1.461 741 I CB -0.104 37.898 38.000 0.003 0.000 1.128 741 I HN 0.234 nan 8.210 nan 0.000 0.438 742 I N 1.691 122.259 120.570 -0.003 0.000 3.493 742 I HA 0.012 4.183 4.170 0.001 0.000 0.311 742 I C 1.030 177.144 176.117 -0.005 0.000 1.210 742 I CA 0.173 61.471 61.300 -0.004 0.000 1.210 742 I CB -1.215 36.782 38.000 -0.004 0.000 0.993 742 I HN 0.375 nan 8.210 nan 0.000 0.539 743 G N 0.000 108.797 108.800 -0.005 0.000 5.446 743 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 743 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 743 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 743 G HN 0.000 nan 8.290 nan 0.000 0.925