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 3dbr_1_B DATA FIRST_RESID 11 DATA SEQUENCE LDWEGRWNHV KKFLERSGPF THPDFEPSTE SLQFLLDTCK VLVIGAGGLG DATA SEQUENCE CELLKNLALS GFRQIHVIDM DTIDVSNLNR QFLFRPKDIG RPKAEVAAEF DATA SEQUENCE LNDRVPNCNV VPHFNKIQDF NDTFYRQFHI IVCGLDSIIA RRWINGMLIS DATA SEQUENCE LLNYEDGVLD PSSIVPLIDG GTEGFKGNAQ VILPGMTACI ECTLELYPPQ DATA SEQUENCE VNFPMATIAS MPRLPEHCIE YVRMLQWPKE QPFGEGVPLD GDDPEHIQWI DATA SEQUENCE FQKSLERASQ YNIRGVTYRL TQGVVKRIIP AVASTNAVIA AVCATEVFKI DATA SEQUENCE ATSAYIPLNN YLVFNDVDGL YTYTFEAERK ENCPACSQLP QNIQFSPSAK DATA SEQUENCE LQEVLDYLTN SASLQMKSPA ITATLEGKNR TLYLQSVTSI EERTRPNLSK DATA SEQUENCE TLKELGLVDG QELAVADVTT PQTVLFKLHF TS 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.890 176.870 0.034 0.000 1.165 11 L CA 0.000 54.875 54.840 0.058 0.000 0.813 11 L CB 0.000 42.091 42.059 0.054 0.000 0.961 12 D N 0.543 120.932 120.400 -0.017 0.000 2.193 12 D HA 0.433 5.073 4.640 -0.000 0.000 0.244 12 D C -0.773 175.428 176.300 -0.165 0.000 1.064 12 D CA -0.138 53.735 54.000 -0.211 0.000 0.845 12 D CB 0.880 41.603 40.800 -0.129 0.000 1.148 12 D HN 0.318 nan 8.370 nan 0.000 0.464 13 W N 1.011 122.280 121.300 -0.051 0.000 2.049 13 W HA 0.279 4.938 4.660 -0.000 0.000 0.356 13 W C 0.494 176.978 176.519 -0.058 0.000 1.323 13 W CA -1.057 56.257 57.345 -0.052 0.000 1.336 13 W CB 0.103 29.523 29.460 -0.067 0.000 1.176 13 W HN 0.309 nan 8.180 nan 0.000 0.623 14 E N 1.129 121.501 120.200 0.287 0.000 2.491 14 E HA 0.236 4.585 4.350 -0.000 0.000 0.250 14 E C 1.155 177.862 176.600 0.178 0.000 1.061 14 E CA 1.166 57.665 56.400 0.166 0.000 0.942 14 E CB -0.550 29.223 29.700 0.122 0.000 0.957 14 E HN 0.978 nan 8.360 nan 0.000 0.480 15 G N 4.591 113.429 108.800 0.064 0.000 2.157 15 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.248 15 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.248 15 G C 0.895 175.784 174.900 -0.018 0.000 0.979 15 G CA 0.422 45.543 45.100 0.035 0.000 0.650 15 G HN 0.679 nan 8.290 nan 0.000 0.529 16 R N -0.578 119.789 120.500 -0.221 0.000 2.103 16 R HA -0.084 4.255 4.340 -0.000 0.000 0.242 16 R C 1.533 177.491 176.300 -0.571 0.000 1.142 16 R CA 2.040 57.763 56.100 -0.628 0.000 0.960 16 R CB -0.212 29.084 30.300 -1.673 0.000 0.858 16 R HN 0.601 nan 8.270 nan 0.000 0.439 17 W N 0.187 121.444 121.300 -0.072 0.000 2.862 17 W HA 0.308 4.968 4.660 -0.000 0.000 0.426 17 W C 0.778 177.304 176.519 0.011 0.000 0.950 17 W CA -0.978 56.366 57.345 -0.002 0.000 2.150 17 W CB 0.283 29.738 29.460 -0.008 0.000 1.161 17 W HN 0.110 nan 8.180 nan 0.000 0.696 18 N N 0.266 119.019 118.700 0.088 0.000 2.192 18 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 18 N C 1.044 176.532 175.510 -0.037 0.000 1.013 18 N CA 1.517 54.550 53.050 -0.027 0.000 0.863 18 N CB -0.286 38.098 38.487 -0.171 0.000 0.990 18 N HN 0.407 nan 8.380 nan 0.000 0.430 19 H N -1.654 117.505 119.070 0.148 0.000 2.529 19 H HA 0.138 4.694 4.556 -0.000 0.000 0.277 19 H C 1.510 176.966 175.328 0.213 0.000 0.999 19 H CA 0.501 56.633 56.048 0.140 0.000 1.256 19 H CB 0.540 30.387 29.762 0.142 0.000 1.402 19 H HN 0.010 nan 8.280 nan 0.000 0.566 20 V N 0.027 120.169 119.914 0.380 0.000 2.672 20 V HA -0.090 4.030 4.120 -0.000 0.000 0.242 20 V C 1.919 178.225 176.094 0.353 0.000 1.059 20 V CA 0.803 63.346 62.300 0.406 0.000 1.081 20 V CB -0.021 32.013 31.823 0.351 0.000 0.752 20 V HN 0.233 nan 8.190 nan 0.000 0.472 21 K N 0.615 121.164 120.400 0.247 0.000 2.089 21 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 21 K C 2.066 178.742 176.600 0.127 0.000 1.048 21 K CA 1.529 57.919 56.287 0.172 0.000 0.926 21 K CB -0.245 32.330 32.500 0.124 0.000 0.714 21 K HN 0.311 nan 8.250 nan 0.000 0.448 22 K N -0.140 120.276 120.400 0.026 0.000 2.362 22 K HA -0.157 4.162 4.320 -0.000 0.000 0.202 22 K C 1.755 178.244 176.600 -0.185 0.000 1.045 22 K CA 1.356 57.559 56.287 -0.141 0.000 0.936 22 K CB -0.132 32.181 32.500 -0.312 0.000 0.747 22 K HN 0.264 nan 8.250 nan 0.000 0.467 23 F N -0.422 119.655 119.950 0.211 0.000 2.678 23 F HA 0.123 4.649 4.527 -0.000 0.000 0.291 23 F C 1.863 177.852 175.800 0.314 0.000 1.123 23 F CA 0.002 58.158 58.000 0.260 0.000 1.395 23 F CB 0.257 39.475 39.000 0.363 0.000 1.121 23 F HN -0.167 nan 8.300 nan 0.000 0.592 24 L N -0.875 120.630 121.223 0.470 0.000 2.556 24 L HA 0.128 4.468 4.340 -0.000 0.000 0.226 24 L C 1.645 178.687 176.870 0.285 0.000 1.089 24 L CA 0.463 55.556 54.840 0.421 0.000 0.864 24 L CB -0.122 42.093 42.059 0.260 0.000 1.067 24 L HN 0.097 nan 8.230 nan 0.000 0.477 25 E N 0.687 121.012 120.200 0.209 0.000 2.079 25 E HA 0.076 4.426 4.350 -0.000 0.000 0.191 25 E C 0.510 177.187 176.600 0.128 0.000 0.961 25 E CA 0.081 56.549 56.400 0.113 0.000 0.823 25 E CB 0.351 30.093 29.700 0.071 0.000 0.789 25 E HN 0.391 nan 8.360 nan 0.000 0.459 26 R N 1.395 121.978 120.500 0.138 0.000 2.583 26 R HA 0.265 4.604 4.340 -0.000 0.000 0.268 26 R C 0.409 176.847 176.300 0.230 0.000 1.101 26 R CA -0.168 56.003 56.100 0.118 0.000 1.180 26 R CB 0.901 31.227 30.300 0.044 0.000 1.128 26 R HN 0.066 nan 8.270 nan 0.000 0.568 27 S N -0.930 114.874 115.700 0.173 0.000 2.786 27 S HA 0.878 5.348 4.470 -0.000 0.000 0.307 27 S C -0.034 174.575 174.600 0.015 0.000 1.121 27 S CA -0.557 57.773 58.200 0.216 0.000 0.975 27 S CB 2.093 65.418 63.200 0.209 0.000 1.220 27 S HN 0.771 nan 8.310 nan 0.000 0.550 28 G N -0.584 108.169 108.800 -0.077 0.000 2.608 28 G HA2 0.587 4.547 3.960 -0.000 0.000 0.291 28 G HA3 0.587 4.547 3.960 -0.000 0.000 0.291 28 G C -2.865 171.896 174.900 -0.232 0.000 1.425 28 G CA -1.022 43.973 45.100 -0.174 0.000 0.787 28 G HN 0.523 nan 8.290 nan 0.000 0.484 29 P HA 0.234 nan 4.420 nan 0.000 0.253 29 P C -0.119 176.910 177.300 -0.451 0.000 1.260 29 P CA 0.370 63.199 63.100 -0.452 0.000 0.800 29 P CB -0.059 31.279 31.700 -0.602 0.000 1.162 30 F N -0.388 119.488 119.950 -0.124 0.000 2.838 30 F HA 0.106 4.633 4.527 -0.000 0.000 0.329 30 F C 1.199 176.856 175.800 -0.239 0.000 1.116 30 F CA -0.693 57.242 58.000 -0.109 0.000 1.155 30 F CB 0.433 39.433 39.000 0.001 0.000 1.106 30 F HN -0.203 nan 8.300 nan 0.000 0.538 31 T N -2.163 112.275 114.554 -0.193 0.000 2.926 31 T HA 0.012 4.361 4.350 -0.000 0.000 0.307 31 T C -0.048 174.626 174.700 -0.042 0.000 1.059 31 T CA -0.260 61.657 62.100 -0.304 0.000 1.122 31 T CB 0.695 69.310 68.868 -0.421 0.000 0.972 31 T HN 0.275 nan 8.240 nan 0.000 0.545 32 H N 5.117 124.146 119.070 -0.068 0.000 2.972 32 H HA 0.156 4.711 4.556 -0.000 0.000 0.343 32 H C -1.231 174.138 175.328 0.070 0.000 1.054 32 H CA -1.065 54.999 56.048 0.027 0.000 1.412 32 H CB 0.684 30.476 29.762 0.049 0.000 1.385 32 H HN 0.412 nan 8.280 nan 0.000 0.600 33 P HA -0.200 nan 4.420 nan 0.000 0.216 33 P C 0.233 177.420 177.300 -0.187 0.000 1.150 33 P CA 1.450 64.376 63.100 -0.292 0.000 0.843 33 P CB 0.309 31.822 31.700 -0.312 0.000 0.787 34 D N -1.011 119.231 120.400 -0.264 0.000 2.348 34 D HA -0.000 4.640 4.640 -0.000 0.000 0.248 34 D C 0.330 176.723 176.300 0.156 0.000 1.142 34 D CA 0.117 54.143 54.000 0.043 0.000 0.904 34 D CB -0.893 40.029 40.800 0.204 0.000 0.901 34 D HN 0.187 nan 8.370 nan 0.000 0.523 35 F N 1.719 121.674 119.950 0.008 0.000 2.427 35 F HA 0.181 4.708 4.527 -0.000 0.000 0.352 35 F C 0.264 176.052 175.800 -0.020 0.000 1.100 35 F CA -0.477 57.530 58.000 0.012 0.000 1.191 35 F CB 0.710 39.715 39.000 0.008 0.000 1.128 35 F HN -0.269 nan 8.300 nan 0.000 0.533 36 E N 7.138 126.807 120.200 -0.884 0.000 2.255 36 E HA 0.298 4.648 4.350 -0.000 0.000 0.256 36 E C -2.430 173.603 176.600 -0.946 0.000 0.887 36 E CA -2.073 53.919 56.400 -0.680 0.000 0.782 36 E CB 1.368 30.846 29.700 -0.370 0.000 1.214 36 E HN 0.391 nan 8.360 nan 0.000 0.417 37 P HA 0.065 nan 4.420 nan 0.000 0.268 37 P C -0.812 176.338 177.300 -0.251 0.000 1.208 37 P CA -0.036 62.835 63.100 -0.381 0.000 0.777 37 P CB 0.790 32.435 31.700 -0.092 0.000 0.875 38 S N -0.309 115.306 115.700 -0.141 0.000 2.680 38 S HA 0.172 4.641 4.470 -0.000 0.000 0.284 38 S C 0.496 175.066 174.600 -0.049 0.000 1.055 38 S CA -0.211 57.926 58.200 -0.106 0.000 0.849 38 S CB 0.369 63.475 63.200 -0.156 0.000 1.068 38 S HN 0.411 nan 8.310 nan 0.000 0.453 39 T N 1.148 115.679 114.554 -0.039 0.000 3.043 39 T HA 0.144 4.494 4.350 -0.000 0.000 0.263 39 T C 1.178 175.868 174.700 -0.018 0.000 1.094 39 T CA 1.633 63.726 62.100 -0.013 0.000 1.127 39 T CB -0.258 68.604 68.868 -0.009 0.000 0.905 39 T HN 0.611 nan 8.240 nan 0.000 0.490 40 E N 0.032 120.205 120.200 -0.044 0.000 2.502 40 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 40 E C 1.771 178.350 176.600 -0.034 0.000 1.062 40 E CA 0.132 56.506 56.400 -0.043 0.000 0.867 40 E CB 0.114 29.767 29.700 -0.078 0.000 0.888 40 E HN 0.442 nan 8.360 nan 0.000 0.510 41 S N 0.719 116.394 115.700 -0.040 0.000 2.355 41 S HA -0.150 4.320 4.470 -0.000 0.000 0.222 41 S C 1.711 176.312 174.600 0.002 0.000 1.031 41 S CA 0.688 58.876 58.200 -0.019 0.000 0.993 41 S CB -0.208 62.974 63.200 -0.030 0.000 0.859 41 S HN 0.298 nan 8.310 nan 0.000 0.453 42 L N 2.137 123.342 121.223 -0.030 0.000 1.989 42 L HA -0.102 4.237 4.340 -0.000 0.000 0.211 42 L C 2.359 179.149 176.870 -0.133 0.000 1.071 42 L CA 1.980 56.752 54.840 -0.113 0.000 0.749 42 L CB -1.163 40.828 42.059 -0.113 0.000 0.890 42 L HN 0.180 nan 8.230 nan 0.000 0.431 43 Q N -1.338 118.432 119.800 -0.050 0.000 2.170 43 Q HA -0.249 4.091 4.340 -0.000 0.000 0.203 43 Q C 2.016 178.023 176.000 0.011 0.000 0.976 43 Q CA 1.867 57.654 55.803 -0.026 0.000 0.858 43 Q CB -0.571 28.180 28.738 0.021 0.000 0.907 43 Q HN 0.548 nan 8.270 nan 0.000 0.433 44 F N -0.580 119.300 119.950 -0.116 0.000 2.259 44 F HA -0.065 4.461 4.527 -0.000 0.000 0.298 44 F C 1.608 177.329 175.800 -0.132 0.000 1.088 44 F CA 0.813 58.750 58.000 -0.105 0.000 1.358 44 F CB -0.237 38.700 39.000 -0.104 0.000 1.040 44 F HN 0.254 nan 8.300 nan 0.000 0.505 45 L N -0.011 121.115 121.223 -0.161 0.000 2.005 45 L HA -0.135 4.204 4.340 -0.000 0.000 0.207 45 L C 2.179 178.849 176.870 -0.334 0.000 1.072 45 L CA 1.775 56.417 54.840 -0.330 0.000 0.744 45 L CB -0.969 40.831 42.059 -0.432 0.000 0.895 45 L HN 0.163 nan 8.230 nan 0.000 0.433 46 L N -0.542 120.503 121.223 -0.296 0.000 2.012 46 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 46 L C 2.202 178.993 176.870 -0.131 0.000 1.073 46 L CA 1.683 56.392 54.840 -0.218 0.000 0.748 46 L CB -0.602 41.334 42.059 -0.205 0.000 0.891 46 L HN 0.345 nan 8.230 nan 0.000 0.431 47 D N -1.037 119.276 120.400 -0.145 0.000 2.084 47 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 47 D C 1.797 178.003 176.300 -0.157 0.000 0.985 47 D CA 1.897 55.824 54.000 -0.121 0.000 0.826 47 D CB 0.069 40.809 40.800 -0.100 0.000 0.978 47 D HN 0.336 nan 8.370 nan 0.000 0.456 48 T N -3.211 111.168 114.554 -0.292 0.000 3.145 48 T HA 0.215 4.565 4.350 -0.000 0.000 0.281 48 T C 0.329 174.986 174.700 -0.072 0.000 1.003 48 T CA -0.522 61.431 62.100 -0.246 0.000 0.901 48 T CB -0.669 67.940 68.868 -0.430 0.000 1.112 48 T HN 0.039 nan 8.240 nan 0.000 0.535 49 C N 3.792 123.077 119.300 -0.024 0.000 2.256 49 C HA 0.477 4.937 4.460 -0.000 0.000 0.333 49 C C 0.332 175.435 174.990 0.189 0.000 1.183 49 C CA -0.909 58.253 59.018 0.241 0.000 1.692 49 C CB -0.945 26.920 27.740 0.208 0.000 2.274 49 C HN 0.298 nan 8.230 nan 0.000 0.509 50 K N 5.120 125.473 120.400 -0.078 0.000 2.262 50 K HA 0.299 4.618 4.320 -0.000 0.000 0.288 50 K C -0.486 176.196 176.600 0.138 0.000 1.090 50 K CA 0.073 56.304 56.287 -0.094 0.000 0.918 50 K CB 0.848 33.048 32.500 -0.499 0.000 1.139 50 K HN 0.528 nan 8.250 nan 0.000 0.462 51 V N 5.094 125.122 119.914 0.190 0.000 2.417 51 V HA 0.286 4.406 4.120 -0.000 0.000 0.291 51 V C -0.304 175.778 176.094 -0.021 0.000 1.024 51 V CA -1.071 61.256 62.300 0.044 0.000 0.861 51 V CB 1.589 33.331 31.823 -0.135 0.000 0.985 51 V HN 0.512 nan 8.190 nan 0.000 0.436 52 L N 6.980 128.017 121.223 -0.308 0.000 2.295 52 L HA 0.712 5.052 4.340 -0.000 0.000 0.285 52 L C -0.543 176.167 176.870 -0.267 0.000 1.035 52 L CA 0.185 54.711 54.840 -0.523 0.000 0.806 52 L CB 1.691 42.925 42.059 -1.376 0.000 1.214 52 L HN 0.413 nan 8.230 nan 0.000 0.426 53 V N 6.786 126.625 119.914 -0.125 0.000 2.398 53 V HA 0.423 4.543 4.120 -0.000 0.000 0.286 53 V C 0.132 176.213 176.094 -0.022 0.000 1.026 53 V CA -0.377 61.882 62.300 -0.069 0.000 0.868 53 V CB 1.527 33.331 31.823 -0.030 0.000 0.982 53 V HN 0.627 nan 8.190 nan 0.000 0.443 54 I N 4.903 125.462 120.570 -0.018 0.000 2.306 54 I HA 0.674 4.844 4.170 -0.000 0.000 0.288 54 I C 0.707 176.842 176.117 0.030 0.000 1.036 54 I CA 0.072 61.390 61.300 0.029 0.000 1.221 54 I CB 0.996 39.016 38.000 0.034 0.000 1.385 54 I HN 0.888 nan 8.210 nan 0.000 0.472 55 G N 4.751 113.581 108.800 0.051 0.000 2.788 55 G HA2 0.162 4.122 3.960 -0.000 0.000 0.686 55 G HA3 0.162 4.122 3.960 -0.000 0.000 0.686 55 G C -0.787 174.138 174.900 0.041 0.000 1.147 55 G CA -0.413 44.714 45.100 0.044 0.000 0.755 55 G HN 0.943 nan 8.290 nan 0.000 0.634 56 A N 1.129 123.989 122.820 0.067 0.000 2.709 56 A HA 0.895 5.214 4.320 -0.000 0.000 0.332 56 A C 0.697 178.332 177.584 0.085 0.000 1.241 56 A CA 0.533 52.609 52.037 0.065 0.000 0.782 56 A CB 0.633 19.725 19.000 0.153 0.000 1.109 56 A HN 2.480 nan 8.150 nan 0.000 0.472 57 G N 0.032 108.833 108.800 0.001 0.000 4.677 57 G HA2 0.569 4.529 3.960 -0.000 0.000 0.225 57 G HA3 0.569 4.529 3.960 -0.000 0.000 0.225 57 G C 0.617 175.491 174.900 -0.043 0.000 0.876 57 G CA 0.749 45.856 45.100 0.013 0.000 0.652 57 G HN 1.976 nan 8.290 nan 0.000 0.481 58 G N 0.295 109.019 108.800 -0.126 0.000 4.244 58 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.222 58 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.222 58 G C 1.346 176.219 174.900 -0.044 0.000 1.665 58 G CA 0.234 45.292 45.100 -0.069 0.000 1.315 58 G HN 0.568 nan 8.290 nan 0.000 0.637 59 L N 1.756 122.964 121.223 -0.025 0.000 1.994 59 L HA 0.084 4.424 4.340 -0.000 0.000 0.208 59 L C 3.257 180.103 176.870 -0.041 0.000 1.071 59 L CA 2.242 57.069 54.840 -0.021 0.000 0.745 59 L CB -0.997 41.053 42.059 -0.016 0.000 0.892 59 L HN 0.607 nan 8.230 nan 0.000 0.431 60 G N -0.517 108.253 108.800 -0.051 0.000 2.587 60 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 60 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 60 G C 1.637 176.471 174.900 -0.110 0.000 1.240 60 G CA 1.129 46.193 45.100 -0.059 0.000 0.794 60 G HN 0.441 nan 8.290 nan 0.000 0.580 61 C N 0.105 119.264 119.300 -0.235 0.000 2.398 61 C HA -0.046 4.414 4.460 -0.000 0.000 0.276 61 C C 2.749 177.627 174.990 -0.186 0.000 1.222 61 C CA 1.255 60.009 59.018 -0.440 0.000 1.746 61 C CB -0.914 26.215 27.740 -1.019 0.000 2.039 61 C HN 0.657 nan 8.230 nan 0.000 0.470 62 E N 0.769 120.959 120.200 -0.016 0.000 2.038 62 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 62 E C 2.018 178.666 176.600 0.080 0.000 1.000 62 E CA 1.220 57.728 56.400 0.179 0.000 0.803 62 E CB -0.453 29.317 29.700 0.116 0.000 0.750 62 E HN 0.568 nan 8.360 nan 0.000 0.448 63 L N -0.033 121.195 121.223 0.008 0.000 1.997 63 L HA -0.283 4.057 4.340 -0.000 0.000 0.216 63 L C 2.580 179.451 176.870 0.002 0.000 1.074 63 L CA 1.461 56.291 54.840 -0.017 0.000 0.763 63 L CB -0.614 41.418 42.059 -0.045 0.000 0.890 63 L HN 0.264 nan 8.230 nan 0.000 0.434 64 L N -0.301 120.926 121.223 0.008 0.000 1.990 64 L HA -0.302 4.037 4.340 -0.000 0.000 0.213 64 L C 2.766 179.691 176.870 0.092 0.000 1.072 64 L CA 1.734 56.597 54.840 0.038 0.000 0.755 64 L CB -0.616 41.457 42.059 0.022 0.000 0.889 64 L HN 0.311 nan 8.230 nan 0.000 0.432 65 K N 0.043 120.517 120.400 0.123 0.000 2.063 65 K HA -0.216 4.103 4.320 -0.000 0.000 0.208 65 K C 1.941 178.618 176.600 0.128 0.000 1.048 65 K CA 1.729 58.114 56.287 0.163 0.000 0.928 65 K CB -0.051 32.586 32.500 0.228 0.000 0.713 65 K HN 0.324 nan 8.250 nan 0.000 0.442 66 N N 0.976 119.729 118.700 0.089 0.000 2.084 66 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 66 N C 2.000 177.572 175.510 0.104 0.000 1.030 66 N CA 1.314 54.402 53.050 0.064 0.000 0.849 66 N CB -0.267 38.228 38.487 0.013 0.000 1.012 66 N HN 0.225 nan 8.380 nan 0.000 0.423 67 L N 0.837 122.113 121.223 0.087 0.000 2.027 67 L HA -0.041 4.299 4.340 -0.000 0.000 0.206 67 L C 2.543 179.596 176.870 0.305 0.000 1.074 67 L CA 0.981 55.908 54.840 0.146 0.000 0.745 67 L CB -0.636 41.373 42.059 -0.084 0.000 0.898 67 L HN 0.072 nan 8.230 nan 0.000 0.433 68 A N 0.257 123.220 122.820 0.238 0.000 1.948 68 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 68 A C 2.096 179.899 177.584 0.365 0.000 1.177 68 A CA 1.645 53.850 52.037 0.280 0.000 0.636 68 A CB -0.675 18.465 19.000 0.233 0.000 0.815 68 A HN 0.440 nan 8.150 nan 0.000 0.449 69 L N -0.874 120.547 121.223 0.331 0.000 2.628 69 L HA 0.140 4.480 4.340 -0.000 0.000 0.229 69 L C 1.356 178.473 176.870 0.410 0.000 1.137 69 L CA 0.166 55.246 54.840 0.400 0.000 0.909 69 L CB 0.308 42.511 42.059 0.240 0.000 1.137 69 L HN 0.211 nan 8.230 nan 0.000 0.470 70 S N -0.408 115.492 115.700 0.333 0.000 2.539 70 S HA 0.304 4.774 4.470 -0.000 0.000 0.221 70 S C 1.327 176.051 174.600 0.207 0.000 0.987 70 S CA 0.619 58.977 58.200 0.263 0.000 0.929 70 S CB 0.900 64.281 63.200 0.301 0.000 0.832 70 S HN 0.587 nan 8.310 nan 0.000 0.492 71 G N 0.886 109.660 108.800 -0.044 0.000 2.184 71 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.206 71 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.206 71 G C -0.081 174.537 174.900 -0.470 0.000 0.995 71 G CA -0.628 44.133 45.100 -0.565 0.000 0.651 71 G HN 0.378 nan 8.290 nan 0.000 0.511 72 F N -0.442 119.470 119.950 -0.063 0.000 2.380 72 F HA 0.810 5.336 4.527 -0.000 0.000 0.321 72 F C 1.527 177.332 175.800 0.007 0.000 1.103 72 F CA 0.004 57.993 58.000 -0.018 0.000 1.067 72 F CB 1.493 40.517 39.000 0.041 0.000 1.265 72 F HN 0.039 nan 8.300 nan 0.000 0.517 73 R N -0.628 119.997 120.500 0.208 0.000 2.880 73 R HA 0.118 4.458 4.340 -0.000 0.000 0.156 73 R C -0.484 175.906 176.300 0.150 0.000 0.884 73 R CA -0.030 56.160 56.100 0.150 0.000 1.623 73 R CB 0.292 30.639 30.300 0.078 0.000 1.687 73 R HN 0.482 nan 8.270 nan 0.000 0.538 74 Q N 2.239 122.133 119.800 0.157 0.000 2.844 74 Q HA 0.294 4.634 4.340 -0.000 0.000 0.235 74 Q C -0.677 175.480 176.000 0.261 0.000 1.336 74 Q CA 0.384 56.291 55.803 0.174 0.000 1.026 74 Q CB 0.371 29.179 28.738 0.115 0.000 1.513 74 Q HN 0.384 nan 8.270 nan 0.000 0.577 75 I N 1.432 122.144 120.570 0.237 0.000 2.404 75 I HA 0.319 4.489 4.170 -0.000 0.000 0.293 75 I C 0.370 176.642 176.117 0.258 0.000 0.992 75 I CA -0.671 60.772 61.300 0.238 0.000 1.149 75 I CB 1.276 39.362 38.000 0.143 0.000 1.315 75 I HN 0.294 nan 8.210 nan 0.000 0.446 76 H N 4.722 123.890 119.070 0.163 0.000 2.529 76 H HA 0.639 5.194 4.556 -0.000 0.000 0.348 76 H C -1.048 174.363 175.328 0.139 0.000 1.152 76 H CA -0.864 55.321 56.048 0.228 0.000 1.202 76 H CB 2.968 32.986 29.762 0.426 0.000 1.562 76 H HN 0.229 nan 8.280 nan 0.000 0.515 77 V N 4.688 124.773 119.914 0.284 0.000 2.577 77 V HA 0.305 4.425 4.120 -0.000 0.000 0.303 77 V C -0.071 176.196 176.094 0.287 0.000 1.042 77 V CA -0.572 61.849 62.300 0.202 0.000 0.872 77 V CB 1.851 33.753 31.823 0.130 0.000 0.998 77 V HN 0.542 nan 8.190 nan 0.000 0.423 78 I N 3.844 124.556 120.570 0.236 0.000 2.493 78 I HA 0.710 4.880 4.170 -0.000 0.000 0.298 78 I C -0.889 175.334 176.117 0.177 0.000 0.998 78 I CA -0.250 61.216 61.300 0.276 0.000 1.137 78 I CB 2.015 40.187 38.000 0.287 0.000 1.310 78 I HN 0.588 nan 8.210 nan 0.000 0.445 79 D N 5.551 126.040 120.400 0.149 0.000 2.625 79 D HA 0.134 4.774 4.640 -0.000 0.000 0.203 79 D C -0.230 176.076 176.300 0.011 0.000 1.230 79 D CA -0.438 53.610 54.000 0.080 0.000 0.784 79 D CB 1.313 42.177 40.800 0.107 0.000 1.936 79 D HN 0.621 nan 8.370 nan 0.000 0.522 80 M N -0.015 119.533 119.600 -0.086 0.000 2.495 80 M HA 0.301 4.781 4.480 -0.000 0.000 0.237 80 M C -0.367 175.867 176.300 -0.110 0.000 1.131 80 M CA 0.112 55.259 55.300 -0.256 0.000 1.032 80 M CB 0.254 32.700 32.600 -0.257 0.000 1.513 80 M HN -0.069 nan 8.290 nan 0.000 0.488 81 D N 2.722 123.131 120.400 0.014 0.000 2.340 81 D HA 0.345 4.985 4.640 -0.000 0.000 0.251 81 D C 0.061 176.415 176.300 0.090 0.000 1.080 81 D CA 0.139 54.165 54.000 0.043 0.000 0.971 81 D CB 1.573 42.374 40.800 0.002 0.000 1.137 81 D HN 0.242 nan 8.370 nan 0.000 0.475 82 T N -2.449 112.119 114.554 0.024 0.000 2.918 82 T HA 0.614 4.964 4.350 -0.000 0.000 0.286 82 T C 0.581 175.187 174.700 -0.156 0.000 1.026 82 T CA -0.878 61.188 62.100 -0.057 0.000 1.031 82 T CB 0.758 69.609 68.868 -0.028 0.000 1.046 82 T HN 0.218 nan 8.240 nan 0.000 0.479 83 I N 2.435 122.842 120.570 -0.271 0.000 2.692 83 I HA 0.240 4.409 4.170 -0.000 0.000 0.284 83 I C 0.507 176.542 176.117 -0.137 0.000 1.159 83 I CA 0.039 61.155 61.300 -0.306 0.000 1.423 83 I CB 0.367 38.111 38.000 -0.426 0.000 1.380 83 I HN 0.721 nan 8.210 nan 0.000 0.580 84 D N 4.179 124.531 120.400 -0.080 0.000 2.527 84 D HA 0.130 4.769 4.640 -0.000 0.000 0.233 84 D C 0.413 176.713 176.300 0.000 0.000 1.063 84 D CA -0.625 53.356 54.000 -0.032 0.000 0.880 84 D CB 2.513 43.300 40.800 -0.021 0.000 1.457 84 D HN 0.295 nan 8.370 nan 0.000 0.475 85 V N 2.799 122.719 119.914 0.010 0.000 2.392 85 V HA -0.180 3.939 4.120 -0.000 0.000 0.249 85 V C 1.629 177.746 176.094 0.039 0.000 1.059 85 V CA 2.769 65.086 62.300 0.029 0.000 1.051 85 V CB -0.507 31.332 31.823 0.027 0.000 0.658 85 V HN 0.643 nan 8.190 nan 0.000 0.455 86 S N -0.082 115.636 115.700 0.030 0.000 3.009 86 S HA 0.080 4.549 4.470 -0.000 0.000 0.243 86 S C 0.811 175.435 174.600 0.040 0.000 1.012 86 S CA 0.620 58.839 58.200 0.031 0.000 1.113 86 S CB -0.665 62.546 63.200 0.017 0.000 0.827 86 S HN 0.729 nan 8.310 nan 0.000 0.495 87 N N 0.669 119.408 118.700 0.064 0.000 2.297 87 N HA 0.318 5.057 4.740 -0.000 0.000 0.208 87 N C 1.155 176.725 175.510 0.099 0.000 1.176 87 N CA 0.078 53.186 53.050 0.096 0.000 0.882 87 N CB -0.230 38.355 38.487 0.163 0.000 1.134 87 N HN 0.331 nan 8.380 nan 0.000 0.489 88 L N 1.573 122.853 121.223 0.095 0.000 2.450 88 L HA -0.063 4.276 4.340 -0.000 0.000 0.224 88 L C 1.664 178.575 176.870 0.069 0.000 1.149 88 L CA 0.831 55.724 54.840 0.087 0.000 0.816 88 L CB -0.565 41.545 42.059 0.086 0.000 0.932 88 L HN 0.290 nan 8.230 nan 0.000 0.449 89 N N 1.513 120.249 118.700 0.060 0.000 2.494 89 N HA -0.155 4.584 4.740 -0.000 0.000 0.182 89 N C 1.565 177.114 175.510 0.065 0.000 1.076 89 N CA 0.899 53.984 53.050 0.058 0.000 0.908 89 N CB 0.145 38.661 38.487 0.048 0.000 0.967 89 N HN 0.570 nan 8.380 nan 0.000 0.449 90 R N -1.199 119.338 120.500 0.060 0.000 2.646 90 R HA 0.191 4.530 4.340 -0.000 0.000 0.226 90 R C 0.082 176.400 176.300 0.031 0.000 0.928 90 R CA -0.272 55.870 56.100 0.070 0.000 1.010 90 R CB -0.172 30.162 30.300 0.056 0.000 1.516 90 R HN -0.014 nan 8.270 nan 0.000 0.621 91 Q N 2.410 122.170 119.800 -0.068 0.000 3.027 91 Q HA 0.135 4.475 4.340 -0.000 0.000 0.260 91 Q C -0.244 175.434 176.000 -0.537 0.000 1.379 91 Q CA -0.411 55.178 55.803 -0.357 0.000 1.038 91 Q CB 0.079 28.681 28.738 -0.226 0.000 1.578 91 Q HN 0.411 nan 8.270 nan 0.000 0.571 92 F N -1.556 118.203 119.950 -0.317 0.000 2.549 92 F HA -0.127 4.400 4.527 -0.000 0.000 0.295 92 F C 0.574 176.041 175.800 -0.555 0.000 1.124 92 F CA 0.746 58.553 58.000 -0.321 0.000 1.482 92 F CB -0.307 38.549 39.000 -0.240 0.000 1.108 92 F HN 0.284 nan 8.300 nan 0.000 0.602 93 L N -0.868 119.649 121.223 -1.178 0.000 2.567 93 L HA 0.230 4.570 4.340 -0.000 0.000 0.225 93 L C -0.048 176.537 176.870 -0.476 0.000 1.119 93 L CA -0.054 54.072 54.840 -1.190 0.000 0.871 93 L CB -0.276 41.054 42.059 -1.216 0.000 1.036 93 L HN 0.065 nan 8.230 nan 0.000 0.459 94 F N 0.117 119.973 119.950 -0.157 0.000 2.469 94 F HA 0.557 5.084 4.527 -0.000 0.000 0.332 94 F C 0.455 176.272 175.800 0.028 0.000 1.103 94 F CA -1.245 56.739 58.000 -0.026 0.000 0.979 94 F CB 1.259 40.230 39.000 -0.048 0.000 1.137 94 F HN -0.195 nan 8.300 nan 0.000 0.463 95 R N 1.956 122.611 120.500 0.260 0.000 2.892 95 R HA 0.374 4.713 4.340 -0.000 0.000 0.265 95 R C -2.051 174.325 176.300 0.126 0.000 1.025 95 R CA -2.509 53.694 56.100 0.172 0.000 0.982 95 R CB 0.842 31.242 30.300 0.166 0.000 1.185 95 R HN 0.226 nan 8.270 nan 0.000 0.484 96 P HA -0.266 nan 4.420 nan 0.000 0.218 96 P C 0.695 178.022 177.300 0.046 0.000 1.154 96 P CA 2.008 65.145 63.100 0.062 0.000 0.872 96 P CB 0.247 31.979 31.700 0.053 0.000 0.790 97 K N -1.436 118.995 120.400 0.052 0.000 2.439 97 K HA -0.060 4.260 4.320 -0.000 0.000 0.197 97 K C 1.202 177.820 176.600 0.029 0.000 1.041 97 K CA 1.459 57.767 56.287 0.036 0.000 0.970 97 K CB -0.673 31.851 32.500 0.039 0.000 0.773 97 K HN 0.088 nan 8.250 nan 0.000 0.479 98 D N 0.812 121.238 120.400 0.043 0.000 2.354 98 D HA 0.107 4.747 4.640 -0.000 0.000 0.209 98 D C 0.572 176.846 176.300 -0.044 0.000 1.015 98 D CA 0.008 54.020 54.000 0.019 0.000 0.867 98 D CB 0.129 40.977 40.800 0.080 0.000 0.933 98 D HN 0.233 nan 8.370 nan 0.000 0.520 99 I N 0.630 121.181 120.570 -0.032 0.000 2.993 99 I HA -0.115 4.054 4.170 -0.000 0.000 0.301 99 I C 1.925 177.996 176.117 -0.076 0.000 1.229 99 I CA 1.282 62.546 61.300 -0.061 0.000 1.435 99 I CB 0.305 38.289 38.000 -0.026 0.000 1.328 99 I HN 0.222 nan 8.210 nan 0.000 0.584 100 G N 4.758 113.502 108.800 -0.093 0.000 2.363 100 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.238 100 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.238 100 G C 0.504 175.332 174.900 -0.120 0.000 1.062 100 G CA -0.141 44.907 45.100 -0.087 0.000 0.629 100 G HN 0.624 nan 8.290 nan 0.000 0.514 101 R N 2.103 122.518 120.500 -0.143 0.000 2.679 101 R HA 0.415 4.754 4.340 -0.000 0.000 0.269 101 R C -2.271 173.898 176.300 -0.219 0.000 1.076 101 R CA -0.960 55.035 56.100 -0.175 0.000 1.160 101 R CB 0.325 30.540 30.300 -0.142 0.000 1.054 101 R HN 0.231 nan 8.270 nan 0.000 0.507 102 P HA 0.042 nan 4.420 nan 0.000 0.276 102 P C -0.527 176.699 177.300 -0.123 0.000 1.253 102 P CA 0.014 63.006 63.100 -0.180 0.000 0.766 102 P CB 0.969 32.402 31.700 -0.444 0.000 0.845 103 K N 3.278 123.588 120.400 -0.150 0.000 2.015 103 K HA -0.246 4.074 4.320 -0.000 0.000 0.216 103 K C 2.146 178.809 176.600 0.105 0.000 1.052 103 K CA 2.385 58.551 56.287 -0.202 0.000 0.937 103 K CB -0.772 31.672 32.500 -0.094 0.000 0.719 103 K HN 0.478 nan 8.250 nan 0.000 0.446 104 A N 1.410 124.321 122.820 0.152 0.000 1.892 104 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 104 A C 2.143 179.806 177.584 0.132 0.000 1.188 104 A CA 2.111 54.251 52.037 0.170 0.000 0.631 104 A CB -0.643 18.480 19.000 0.206 0.000 0.822 104 A HN 0.511 nan 8.150 nan 0.000 0.447 105 E N -0.374 119.880 120.200 0.090 0.000 2.051 105 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 105 E C 1.916 178.560 176.600 0.074 0.000 0.991 105 E CA 1.604 58.030 56.400 0.043 0.000 0.799 105 E CB -0.147 29.534 29.700 -0.032 0.000 0.748 105 E HN 0.335 nan 8.360 nan 0.000 0.449 106 V N 1.367 121.334 119.914 0.088 0.000 2.358 106 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 106 V C 2.517 178.789 176.094 0.296 0.000 1.047 106 V CA 1.718 64.123 62.300 0.175 0.000 1.035 106 V CB -0.859 31.052 31.823 0.147 0.000 0.658 106 V HN 0.440 nan 8.190 nan 0.000 0.452 107 A N 0.196 123.227 122.820 0.351 0.000 1.908 107 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 107 A C 2.443 180.128 177.584 0.168 0.000 1.181 107 A CA 2.291 54.462 52.037 0.224 0.000 0.627 107 A CB -0.825 18.279 19.000 0.173 0.000 0.818 107 A HN 0.574 nan 8.150 nan 0.000 0.445 108 A N -0.495 122.411 122.820 0.143 0.000 1.858 108 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 108 A C 2.019 179.682 177.584 0.132 0.000 1.190 108 A CA 1.871 53.973 52.037 0.109 0.000 0.617 108 A CB -0.697 18.338 19.000 0.058 0.000 0.827 108 A HN 0.658 nan 8.150 nan 0.000 0.443 109 E N -1.191 119.088 120.200 0.131 0.000 2.065 109 E HA -0.261 4.088 4.350 -0.000 0.000 0.201 109 E C 1.792 178.481 176.600 0.149 0.000 1.016 109 E CA 1.729 58.198 56.400 0.115 0.000 0.818 109 E CB -0.307 29.457 29.700 0.106 0.000 0.749 109 E HN 0.616 nan 8.360 nan 0.000 0.453 110 F N 0.735 120.723 119.950 0.064 0.000 2.026 110 F HA -0.251 4.275 4.527 -0.000 0.000 0.296 110 F C 2.222 178.063 175.800 0.068 0.000 1.133 110 F CA 1.642 59.681 58.000 0.065 0.000 1.188 110 F CB -0.266 38.770 39.000 0.059 0.000 0.968 110 F HN 0.027 nan 8.300 nan 0.000 0.476 111 L N 0.485 121.992 121.223 0.472 0.000 2.013 111 L HA -0.336 4.004 4.340 -0.000 0.000 0.212 111 L C 2.128 179.120 176.870 0.203 0.000 1.073 111 L CA 1.646 56.688 54.840 0.336 0.000 0.753 111 L CB -0.785 41.411 42.059 0.228 0.000 0.890 111 L HN 0.236 nan 8.230 nan 0.000 0.432 112 N N -0.622 118.166 118.700 0.146 0.000 2.443 112 N HA -0.207 4.532 4.740 -0.000 0.000 0.184 112 N C 1.332 176.887 175.510 0.076 0.000 1.037 112 N CA 1.210 54.322 53.050 0.103 0.000 0.896 112 N CB -0.225 38.307 38.487 0.075 0.000 0.959 112 N HN 0.464 nan 8.380 nan 0.000 0.442 113 D N 0.291 120.719 120.400 0.045 0.000 2.338 113 D HA -0.022 4.618 4.640 -0.000 0.000 0.208 113 D C 1.854 178.140 176.300 -0.022 0.000 0.997 113 D CA 0.268 54.259 54.000 -0.016 0.000 0.880 113 D CB 0.520 41.263 40.800 -0.095 0.000 0.980 113 D HN 0.003 nan 8.370 nan 0.000 0.509 114 R N 0.115 120.618 120.500 0.005 0.000 2.112 114 R HA 0.126 4.466 4.340 -0.000 0.000 0.216 114 R C 0.236 176.613 176.300 0.128 0.000 1.080 114 R CA 0.683 56.810 56.100 0.046 0.000 0.996 114 R CB -0.021 30.360 30.300 0.136 0.000 0.902 114 R HN -0.096 nan 8.270 nan 0.000 0.449 115 V N 3.222 123.235 119.914 0.166 0.000 2.288 115 V HA 0.251 4.371 4.120 -0.000 0.000 0.266 115 V C -1.780 174.422 176.094 0.180 0.000 1.048 115 V CA -1.718 60.699 62.300 0.194 0.000 0.842 115 V CB 1.126 33.079 31.823 0.216 0.000 1.064 115 V HN 0.203 nan 8.190 nan 0.000 0.472 116 P HA -0.285 nan 4.420 nan 0.000 0.239 116 P C 0.719 178.103 177.300 0.139 0.000 0.760 116 P CA 1.782 64.995 63.100 0.189 0.000 1.081 116 P CB 0.049 31.908 31.700 0.266 0.000 0.756 117 N N -1.829 116.950 118.700 0.132 0.000 2.451 117 N HA 0.095 4.835 4.740 -0.000 0.000 0.264 117 N C 0.077 175.663 175.510 0.126 0.000 1.167 117 N CA -0.104 53.016 53.050 0.117 0.000 0.898 117 N CB -0.678 37.870 38.487 0.101 0.000 1.176 117 N HN 0.167 nan 8.380 nan 0.000 0.507 118 C N 0.580 119.964 119.300 0.141 0.000 2.705 118 C HA 0.119 4.579 4.460 -0.000 0.000 0.348 118 C C 1.433 176.486 174.990 0.105 0.000 1.386 118 C CA 0.220 59.324 59.018 0.143 0.000 2.361 118 C CB 0.056 27.891 27.740 0.158 0.000 2.486 118 C HN 0.549 nan 8.230 nan 0.000 0.728 119 N N 0.147 118.904 118.700 0.095 0.000 2.595 119 N HA 0.167 4.907 4.740 -0.000 0.000 0.291 119 N C -1.049 174.481 175.510 0.033 0.000 1.706 119 N CA -0.212 52.874 53.050 0.059 0.000 0.867 119 N CB 0.230 38.752 38.487 0.059 0.000 1.414 119 N HN 0.355 nan 8.380 nan 0.000 0.492 120 V N 0.899 120.841 119.914 0.047 0.000 2.557 120 V HA 0.090 4.210 4.120 -0.000 0.000 0.301 120 V C 0.421 176.478 176.094 -0.062 0.000 1.026 120 V CA -0.076 62.236 62.300 0.020 0.000 1.137 120 V CB 0.818 32.677 31.823 0.059 0.000 0.917 120 V HN 0.051 nan 8.190 nan 0.000 0.484 121 V N 8.139 127.944 119.914 -0.182 0.000 2.357 121 V HA 0.380 4.500 4.120 -0.000 0.000 0.284 121 V C -1.818 174.124 176.094 -0.253 0.000 1.018 121 V CA -1.462 60.650 62.300 -0.315 0.000 0.841 121 V CB 1.668 33.056 31.823 -0.725 0.000 0.991 121 V HN 0.774 nan 8.190 nan 0.000 0.437 122 P HA 0.378 nan 4.420 nan 0.000 0.278 122 P C -1.037 176.071 177.300 -0.319 0.000 1.266 122 P CA -0.353 62.680 63.100 -0.112 0.000 0.807 122 P CB 1.188 32.879 31.700 -0.015 0.000 1.094 123 H N 0.605 119.792 119.070 0.195 0.000 3.162 123 H HA 0.155 4.711 4.556 -0.000 0.000 0.309 123 H C -1.116 174.353 175.328 0.234 0.000 1.156 123 H CA -0.408 55.788 56.048 0.247 0.000 1.586 123 H CB 0.197 30.162 29.762 0.337 0.000 1.740 123 H HN 0.324 nan 8.280 nan 0.000 0.525 124 F N 4.708 124.739 119.950 0.135 0.000 2.678 124 F HA 0.216 4.742 4.527 -0.000 0.000 0.358 124 F C -0.430 175.397 175.800 0.044 0.000 1.256 124 F CA -0.128 57.911 58.000 0.065 0.000 1.278 124 F CB -0.435 38.573 39.000 0.013 0.000 1.681 124 F HN 0.349 nan 8.300 nan 0.000 0.661 125 N N 2.603 121.216 118.700 -0.146 0.000 3.343 125 N HA 0.434 5.174 4.740 -0.000 0.000 0.330 125 N C -1.507 173.876 175.510 -0.212 0.000 1.560 125 N CA -0.827 52.065 53.050 -0.264 0.000 0.752 125 N CB 1.899 40.250 38.487 -0.227 0.000 1.863 125 N HN 0.282 nan 8.380 nan 0.000 0.636 126 K N 0.248 120.515 120.400 -0.221 0.000 2.507 126 K HA 0.356 4.676 4.320 -0.000 0.000 0.251 126 K C 1.233 177.767 176.600 -0.111 0.000 0.943 126 K CA -0.595 55.596 56.287 -0.160 0.000 0.794 126 K CB 1.755 34.113 32.500 -0.236 0.000 1.188 126 K HN 0.623 nan 8.250 nan 0.000 0.428 127 I N -0.920 119.677 120.570 0.045 0.000 2.244 127 I HA -0.461 3.708 4.170 -0.000 0.000 0.252 127 I C 1.005 177.077 176.117 -0.075 0.000 1.062 127 I CA 1.563 62.995 61.300 0.220 0.000 1.342 127 I CB -0.582 37.539 38.000 0.202 0.000 1.031 127 I HN 0.630 nan 8.210 nan 0.000 0.433 128 Q N 0.972 120.413 119.800 -0.597 0.000 2.482 128 Q HA -0.027 4.313 4.340 -0.000 0.000 0.209 128 Q C 1.380 177.189 176.000 -0.319 0.000 0.961 128 Q CA 0.817 56.135 55.803 -0.808 0.000 0.945 128 Q CB -0.261 27.899 28.738 -0.964 0.000 1.012 128 Q HN 0.610 nan 8.270 nan 0.000 0.515 129 D N -0.409 119.782 120.400 -0.349 0.000 2.194 129 D HA -0.032 4.608 4.640 -0.000 0.000 0.204 129 D C 0.039 176.088 176.300 -0.419 0.000 0.964 129 D CA 0.610 54.329 54.000 -0.469 0.000 0.846 129 D CB 0.193 40.532 40.800 -0.767 0.000 0.962 129 D HN 0.185 nan 8.370 nan 0.000 0.490 130 F N 1.052 120.969 119.950 -0.055 0.000 2.362 130 F HA 0.233 4.760 4.527 -0.000 0.000 0.311 130 F C 1.197 177.162 175.800 0.274 0.000 1.161 130 F CA -0.980 57.004 58.000 -0.028 0.000 1.085 130 F CB 0.523 39.377 39.000 -0.244 0.000 1.311 130 F HN -0.149 nan 8.300 nan 0.000 0.524 131 N N -1.891 117.095 118.700 0.477 0.000 3.157 131 N HA 0.187 4.927 4.740 -0.000 0.000 0.291 131 N C -0.118 175.645 175.510 0.422 0.000 1.515 131 N CA -0.564 52.748 53.050 0.436 0.000 0.807 131 N CB 0.138 38.782 38.487 0.262 0.000 1.672 131 N HN 0.481 nan 8.380 nan 0.000 0.592 132 D N -0.037 120.543 120.400 0.301 0.000 2.321 132 D HA -0.300 4.340 4.640 -0.000 0.000 0.194 132 D C 1.094 177.516 176.300 0.203 0.000 1.013 132 D CA 2.799 56.941 54.000 0.237 0.000 0.863 132 D CB -1.535 39.344 40.800 0.133 0.000 1.011 132 D HN 0.652 nan 8.370 nan 0.000 0.457 133 T N 0.701 115.345 114.554 0.149 0.000 2.684 133 T HA -0.305 4.045 4.350 -0.000 0.000 0.259 133 T C 1.528 176.291 174.700 0.105 0.000 1.086 133 T CA 2.130 64.295 62.100 0.108 0.000 1.155 133 T CB -0.797 68.135 68.868 0.107 0.000 0.848 133 T HN 0.223 nan 8.240 nan 0.000 0.464 134 F N 0.827 120.748 119.950 -0.048 0.000 2.014 134 F HA -0.067 4.460 4.527 -0.000 0.000 0.295 134 F C 2.168 177.855 175.800 -0.188 0.000 1.145 134 F CA 1.007 58.882 58.000 -0.208 0.000 1.178 134 F CB -1.029 37.742 39.000 -0.381 0.000 0.972 134 F HN 0.231 nan 8.300 nan 0.000 0.476 135 Y N 0.069 120.346 120.300 -0.038 0.000 2.256 135 Y HA -0.213 4.336 4.550 -0.000 0.000 0.288 135 Y C 2.699 178.581 175.900 -0.029 0.000 1.155 135 Y CA 1.582 59.637 58.100 -0.075 0.000 1.203 135 Y CB -0.571 37.902 38.460 0.022 0.000 0.980 135 Y HN 0.050 nan 8.280 nan 0.000 0.530 136 R N 1.178 121.724 120.500 0.077 0.000 2.249 136 R HA -0.200 4.139 4.340 -0.000 0.000 0.230 136 R C 1.972 178.216 176.300 -0.094 0.000 1.121 136 R CA 1.431 57.541 56.100 0.017 0.000 0.997 136 R CB -0.176 30.136 30.300 0.020 0.000 0.867 136 R HN 0.560 nan 8.270 nan 0.000 0.465 137 Q N -0.750 118.882 119.800 -0.280 0.000 2.444 137 Q HA 0.000 4.340 4.340 -0.000 0.000 0.206 137 Q C -0.685 174.871 176.000 -0.740 0.000 0.948 137 Q CA 0.234 55.733 55.803 -0.506 0.000 0.946 137 Q CB 0.271 28.602 28.738 -0.678 0.000 1.027 137 Q HN 0.103 nan 8.270 nan 0.000 0.513 138 F N 0.100 119.851 119.950 -0.331 0.000 2.458 138 F HA 0.333 4.859 4.527 -0.000 0.000 0.330 138 F C 1.103 176.783 175.800 -0.200 0.000 1.082 138 F CA -1.018 56.765 58.000 -0.363 0.000 0.995 138 F CB 1.283 40.092 39.000 -0.318 0.000 1.170 138 F HN -0.028 nan 8.300 nan 0.000 0.478 139 H N 1.831 120.966 119.070 0.107 0.000 2.431 139 H HA 0.350 4.906 4.556 -0.000 0.000 0.295 139 H C 0.157 175.508 175.328 0.039 0.000 1.038 139 H CA 1.024 57.100 56.048 0.046 0.000 1.360 139 H CB 0.397 30.180 29.762 0.035 0.000 1.433 139 H HN 0.280 nan 8.280 nan 0.000 0.536 140 I N 0.596 121.252 120.570 0.143 0.000 2.752 140 I HA 0.295 4.465 4.170 -0.000 0.000 0.295 140 I C -0.941 175.139 176.117 -0.062 0.000 1.219 140 I CA -0.606 60.713 61.300 0.031 0.000 1.030 140 I CB 3.316 41.322 38.000 0.010 0.000 1.259 140 I HN -0.186 nan 8.210 nan 0.000 0.423 141 I N 5.176 125.688 120.570 -0.097 0.000 2.498 141 I HA 0.496 4.666 4.170 -0.000 0.000 0.290 141 I C -0.710 175.329 176.117 -0.130 0.000 1.032 141 I CA -0.924 60.281 61.300 -0.158 0.000 1.073 141 I CB 2.250 40.153 38.000 -0.162 0.000 1.251 141 I HN 0.152 nan 8.210 nan 0.000 0.426 142 V N 4.404 124.234 119.914 -0.139 0.000 2.667 142 V HA 0.447 4.567 4.120 -0.000 0.000 0.308 142 V C -0.402 175.641 176.094 -0.084 0.000 1.048 142 V CA -0.598 61.636 62.300 -0.111 0.000 0.928 142 V CB 1.980 33.731 31.823 -0.121 0.000 1.004 142 V HN 0.776 nan 8.190 nan 0.000 0.444 143 C N 2.621 121.883 119.300 -0.064 0.000 2.408 143 C HA 0.780 5.240 4.460 -0.000 0.000 0.321 143 C C 0.977 175.950 174.990 -0.029 0.000 1.245 143 C CA -0.129 58.866 59.018 -0.038 0.000 1.523 143 C CB 0.872 28.598 27.740 -0.023 0.000 2.178 143 C HN 1.133 nan 8.230 nan 0.000 0.488 144 G N 3.605 112.395 108.800 -0.016 0.000 4.543 144 G HA2 0.346 4.305 3.960 -0.000 0.000 0.286 144 G HA3 0.346 4.305 3.960 -0.000 0.000 0.286 144 G C 0.081 174.981 174.900 0.000 0.000 1.112 144 G CA -0.066 45.026 45.100 -0.012 0.000 0.870 144 G HN 0.641 nan 8.290 nan 0.000 0.540 145 L N 0.433 121.659 121.223 0.006 0.000 2.461 145 L HA 0.237 4.576 4.340 -0.000 0.000 0.259 145 L C 1.282 178.153 176.870 0.002 0.000 1.248 145 L CA 0.067 54.912 54.840 0.008 0.000 0.823 145 L CB 0.732 42.800 42.059 0.015 0.000 1.111 145 L HN 0.352 nan 8.230 nan 0.000 0.516 146 D N -2.240 118.154 120.400 -0.010 0.000 2.525 146 D HA 0.048 4.688 4.640 -0.000 0.000 0.231 146 D C -0.077 176.196 176.300 -0.045 0.000 1.216 146 D CA 0.041 54.029 54.000 -0.020 0.000 0.813 146 D CB 0.359 41.148 40.800 -0.019 0.000 1.108 146 D HN 0.401 nan 8.370 nan 0.000 0.524 147 S N -0.761 114.908 115.700 -0.052 0.000 2.599 147 S HA 0.560 5.030 4.470 -0.000 0.000 0.287 147 S C 0.934 175.473 174.600 -0.102 0.000 1.105 147 S CA -0.811 57.338 58.200 -0.084 0.000 0.899 147 S CB 1.478 64.634 63.200 -0.072 0.000 1.100 147 S HN -0.049 nan 8.310 nan 0.000 0.482 148 I N 1.101 121.568 120.570 -0.171 0.000 2.286 148 I HA -0.093 4.077 4.170 -0.000 0.000 0.245 148 I C 1.979 178.061 176.117 -0.059 0.000 1.104 148 I CA 0.818 61.997 61.300 -0.200 0.000 1.397 148 I CB -0.331 37.450 38.000 -0.366 0.000 1.072 148 I HN 0.669 nan 8.210 nan 0.000 0.417 149 I N 1.272 121.815 120.570 -0.045 0.000 2.118 149 I HA -0.340 3.830 4.170 -0.000 0.000 0.241 149 I C 2.917 179.075 176.117 0.067 0.000 1.070 149 I CA 1.708 63.015 61.300 0.013 0.000 1.327 149 I CB -1.089 36.906 38.000 -0.008 0.000 1.034 149 I HN 0.201 nan 8.210 nan 0.000 0.405 150 A N 1.258 124.097 122.820 0.032 0.000 1.892 150 A HA -0.233 4.086 4.320 -0.000 0.000 0.218 150 A C 2.465 180.121 177.584 0.120 0.000 1.188 150 A CA 1.816 53.893 52.037 0.066 0.000 0.631 150 A CB -0.718 18.289 19.000 0.011 0.000 0.822 150 A HN 0.376 nan 8.150 nan 0.000 0.447 151 R N -0.961 119.585 120.500 0.077 0.000 2.120 151 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 151 R C 2.407 178.766 176.300 0.099 0.000 1.123 151 R CA 1.443 57.596 56.100 0.087 0.000 0.975 151 R CB -0.260 30.099 30.300 0.099 0.000 0.866 151 R HN 0.514 nan 8.270 nan 0.000 0.446 152 R N -0.912 119.654 120.500 0.109 0.000 2.115 152 R HA -0.142 4.198 4.340 -0.000 0.000 0.226 152 R C 1.805 178.161 176.300 0.093 0.000 1.100 152 R CA 1.198 57.354 56.100 0.093 0.000 0.980 152 R CB -0.186 30.167 30.300 0.089 0.000 0.875 152 R HN 0.300 nan 8.270 nan 0.000 0.445 153 W N 1.096 122.381 121.300 -0.025 0.000 2.378 153 W HA -0.118 4.542 4.660 -0.000 0.000 0.313 153 W C 1.884 178.362 176.519 -0.069 0.000 1.197 153 W CA 0.838 58.163 57.345 -0.034 0.000 1.304 153 W CB -0.201 29.243 29.460 -0.027 0.000 1.148 153 W HN -0.101 nan 8.180 nan 0.000 0.494 154 I N 1.557 122.256 120.570 0.215 0.000 2.315 154 I HA -0.330 3.840 4.170 -0.000 0.000 0.251 154 I C 1.918 177.916 176.117 -0.198 0.000 1.125 154 I CA 1.974 63.254 61.300 -0.033 0.000 1.392 154 I CB -1.503 36.505 38.000 0.013 0.000 1.065 154 I HN 0.176 nan 8.210 nan 0.000 0.424 155 N N 0.777 119.408 118.700 -0.116 0.000 2.013 155 N HA -0.154 4.586 4.740 -0.000 0.000 0.195 155 N C 2.019 177.425 175.510 -0.174 0.000 1.051 155 N CA 2.223 55.206 53.050 -0.111 0.000 0.851 155 N CB -0.713 37.747 38.487 -0.044 0.000 1.044 155 N HN 0.322 nan 8.380 nan 0.000 0.422 156 G N 0.134 108.800 108.800 -0.223 0.000 2.469 156 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.220 156 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.220 156 G C 1.474 176.190 174.900 -0.306 0.000 1.136 156 G CA 1.372 46.325 45.100 -0.246 0.000 0.759 156 G HN 0.372 nan 8.290 nan 0.000 0.562 157 M N 0.688 120.001 119.600 -0.480 0.000 2.066 157 M HA 0.083 4.563 4.480 -0.000 0.000 0.259 157 M C 2.356 178.505 176.300 -0.252 0.000 1.074 157 M CA 1.404 56.431 55.300 -0.456 0.000 1.114 157 M CB -0.792 31.385 32.600 -0.706 0.000 1.306 157 M HN 0.131 nan 8.290 nan 0.000 0.411 158 L N -0.493 120.584 121.223 -0.242 0.000 2.349 158 L HA -0.193 4.146 4.340 -0.000 0.000 0.220 158 L C 2.280 179.102 176.870 -0.081 0.000 1.130 158 L CA 0.977 55.734 54.840 -0.138 0.000 0.791 158 L CB -0.849 41.131 42.059 -0.131 0.000 0.918 158 L HN 0.431 nan 8.230 nan 0.000 0.444 159 I N -0.769 119.749 120.570 -0.087 0.000 2.852 159 I HA -0.166 4.004 4.170 -0.000 0.000 0.264 159 I C 2.610 178.721 176.117 -0.010 0.000 1.179 159 I CA 0.949 62.229 61.300 -0.033 0.000 1.480 159 I CB 0.007 37.986 38.000 -0.036 0.000 1.111 159 I HN 0.271 nan 8.210 nan 0.000 0.441 160 S N 1.027 116.698 115.700 -0.049 0.000 2.481 160 S HA -0.004 4.466 4.470 -0.000 0.000 0.231 160 S C 1.862 176.467 174.600 0.009 0.000 0.996 160 S CA 0.495 58.682 58.200 -0.023 0.000 0.942 160 S CB -0.478 62.687 63.200 -0.059 0.000 0.768 160 S HN 0.412 nan 8.310 nan 0.000 0.520 161 L N 0.676 121.899 121.223 0.001 0.000 2.291 161 L HA 0.206 4.546 4.340 -0.000 0.000 0.214 161 L C 0.675 177.556 176.870 0.018 0.000 1.120 161 L CA 0.229 55.078 54.840 0.015 0.000 0.799 161 L CB -0.635 41.431 42.059 0.012 0.000 0.925 161 L HN 0.298 nan 8.230 nan 0.000 0.446 162 L N 1.347 122.588 121.223 0.030 0.000 2.499 162 L HA -0.026 4.314 4.340 -0.000 0.000 0.273 162 L C 0.242 177.144 176.870 0.052 0.000 1.195 162 L CA 0.091 54.942 54.840 0.019 0.000 0.882 162 L CB -0.066 42.042 42.059 0.083 0.000 1.133 162 L HN 0.120 nan 8.230 nan 0.000 0.483 163 N N 2.671 121.347 118.700 -0.040 0.000 2.446 163 N HA 0.237 4.977 4.740 -0.000 0.000 0.265 163 N C -1.439 174.021 175.510 -0.084 0.000 0.975 163 N CA -0.357 52.693 53.050 0.001 0.000 0.928 163 N CB 0.594 39.073 38.487 -0.013 0.000 1.160 163 N HN 0.221 nan 8.380 nan 0.000 0.495 164 Y N 1.535 121.835 120.300 0.000 0.000 2.385 164 Y HA 0.270 4.819 4.550 -0.000 0.000 0.341 164 Y C 0.087 175.989 175.900 0.003 0.000 0.965 164 Y CA -0.533 57.567 58.100 0.001 0.000 1.180 164 Y CB 1.000 39.461 38.460 0.001 0.000 1.139 164 Y HN 0.391 nan 8.280 nan 0.000 0.502 165 E N 4.134 124.386 120.200 0.086 0.000 2.055 165 E HA 0.118 4.467 4.350 -0.000 0.000 0.274 165 E C -1.027 175.617 176.600 0.074 0.000 0.949 165 E CA -0.527 55.910 56.400 0.063 0.000 0.775 165 E CB 0.504 30.218 29.700 0.022 0.000 1.097 165 E HN 0.563 nan 8.360 nan 0.000 0.404 166 D N 3.177 123.624 120.400 0.079 0.000 3.205 166 D HA -0.211 4.429 4.640 -0.000 0.000 0.227 166 D C 1.104 177.456 176.300 0.086 0.000 1.171 166 D CA 1.318 55.358 54.000 0.066 0.000 0.929 166 D CB -0.815 40.011 40.800 0.043 0.000 0.900 166 D HN 1.007 nan 8.370 nan 0.000 0.404 167 G N -0.661 108.210 108.800 0.120 0.000 2.693 167 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.240 167 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.240 167 G C 0.683 175.716 174.900 0.221 0.000 1.102 167 G CA 0.632 45.818 45.100 0.144 0.000 0.694 167 G HN 0.667 nan 8.290 nan 0.000 0.531 168 V N 1.680 121.675 119.914 0.136 0.000 2.775 168 V HA 0.557 4.676 4.120 -0.000 0.000 0.299 168 V C 0.556 176.641 176.094 -0.016 0.000 1.062 168 V CA -0.089 62.252 62.300 0.068 0.000 1.063 168 V CB 1.558 33.395 31.823 0.023 0.000 0.994 168 V HN 0.586 nan 8.190 nan 0.000 0.483 169 L N 4.349 125.471 121.223 -0.170 0.000 2.307 169 L HA 0.501 4.841 4.340 -0.000 0.000 0.282 169 L C -0.123 176.582 176.870 -0.276 0.000 1.051 169 L CA -0.147 54.403 54.840 -0.484 0.000 0.804 169 L CB 1.364 43.046 42.059 -0.628 0.000 1.197 169 L HN 0.640 nan 8.230 nan 0.000 0.431 170 D N 6.563 126.799 120.400 -0.274 0.000 2.339 170 D HA 0.184 4.823 4.640 -0.000 0.000 0.256 170 D C -1.759 174.458 176.300 -0.139 0.000 1.214 170 D CA -1.842 52.068 54.000 -0.150 0.000 0.877 170 D CB 1.447 42.181 40.800 -0.110 0.000 1.111 170 D HN 0.437 nan 8.370 nan 0.000 0.478 171 P HA -0.085 nan 4.420 nan 0.000 0.234 171 P C 0.650 177.918 177.300 -0.054 0.000 1.167 171 P CA 0.505 63.562 63.100 -0.072 0.000 0.763 171 P CB 0.244 31.915 31.700 -0.049 0.000 0.835 172 S N -1.118 114.551 115.700 -0.051 0.000 2.535 172 S HA 0.030 4.500 4.470 -0.000 0.000 0.214 172 S C 1.722 176.305 174.600 -0.029 0.000 0.980 172 S CA 0.362 58.542 58.200 -0.033 0.000 0.907 172 S CB -0.859 62.325 63.200 -0.026 0.000 0.790 172 S HN 0.194 nan 8.310 nan 0.000 0.510 173 S N 1.079 116.751 115.700 -0.047 0.000 2.593 173 S HA 0.361 4.831 4.470 -0.000 0.000 0.217 173 S C 0.369 174.949 174.600 -0.034 0.000 0.966 173 S CA -0.611 57.566 58.200 -0.037 0.000 0.914 173 S CB -0.743 62.426 63.200 -0.053 0.000 0.776 173 S HN 0.531 nan 8.310 nan 0.000 0.523 174 I N 2.250 122.797 120.570 -0.039 0.000 2.325 174 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 174 I C -0.786 175.324 176.117 -0.012 0.000 1.019 174 I CA -0.710 60.570 61.300 -0.032 0.000 1.302 174 I CB 1.503 39.478 38.000 -0.042 0.000 1.401 174 I HN -0.029 nan 8.210 nan 0.000 0.485 175 V N 8.476 128.384 119.914 -0.009 0.000 2.350 175 V HA 0.282 4.402 4.120 -0.000 0.000 0.285 175 V C -2.230 173.855 176.094 -0.016 0.000 1.014 175 V CA -1.899 60.404 62.300 0.004 0.000 0.831 175 V CB 1.360 33.195 31.823 0.019 0.000 1.000 175 V HN 0.581 nan 8.190 nan 0.000 0.433 176 P HA 0.092 nan 4.420 nan 0.000 0.264 176 P C -0.774 176.499 177.300 -0.045 0.000 1.193 176 P CA -0.038 63.043 63.100 -0.032 0.000 0.763 176 P CB 0.440 32.123 31.700 -0.029 0.000 0.810 177 L N 5.668 126.858 121.223 -0.054 0.000 2.345 177 L HA 0.466 4.806 4.340 -0.000 0.000 0.274 177 L C -1.175 175.655 176.870 -0.067 0.000 0.999 177 L CA -0.508 54.292 54.840 -0.066 0.000 0.849 177 L CB 0.484 42.503 42.059 -0.067 0.000 1.220 177 L HN 0.104 nan 8.230 nan 0.000 0.422 178 I N 4.224 124.747 120.570 -0.078 0.000 2.342 178 I HA 0.372 4.542 4.170 -0.000 0.000 0.291 178 I C -0.237 175.831 176.117 -0.081 0.000 1.010 178 I CA 0.073 61.322 61.300 -0.085 0.000 1.308 178 I CB 1.367 39.310 38.000 -0.094 0.000 1.400 178 I HN 0.621 nan 8.210 nan 0.000 0.488 179 D N 4.492 124.843 120.400 -0.082 0.000 2.502 179 D HA 0.685 5.325 4.640 -0.000 0.000 0.249 179 D C -0.325 175.924 176.300 -0.086 0.000 1.092 179 D CA -0.404 53.558 54.000 -0.064 0.000 0.839 179 D CB 1.378 42.162 40.800 -0.028 0.000 1.264 179 D HN 0.652 nan 8.370 nan 0.000 0.511 180 G N 1.417 110.180 108.800 -0.061 0.000 2.448 180 G HA2 0.672 4.632 3.960 -0.000 0.000 0.324 180 G HA3 0.672 4.632 3.960 -0.000 0.000 0.324 180 G C -0.530 174.362 174.900 -0.013 0.000 1.203 180 G CA -0.818 44.245 45.100 -0.061 0.000 0.954 180 G HN 0.576 nan 8.290 nan 0.000 0.480 181 G N -1.005 107.798 108.800 0.004 0.000 2.667 181 G HA2 0.640 4.600 3.960 -0.000 0.000 0.298 181 G HA3 0.640 4.600 3.960 -0.000 0.000 0.298 181 G C -1.264 173.675 174.900 0.066 0.000 1.377 181 G CA -0.383 44.750 45.100 0.055 0.000 0.964 181 G HN 0.740 nan 8.290 nan 0.000 0.493 182 T N -0.035 114.562 114.554 0.072 0.000 2.894 182 T HA 0.679 5.028 4.350 -0.000 0.000 0.309 182 T C -1.653 173.092 174.700 0.076 0.000 1.208 182 T CA -0.508 61.644 62.100 0.087 0.000 1.016 182 T CB 1.877 70.790 68.868 0.076 0.000 1.192 182 T HN 0.495 nan 8.240 nan 0.000 0.491 183 E N 1.724 121.975 120.200 0.085 0.000 2.367 183 E HA 0.456 4.805 4.350 -0.000 0.000 0.292 183 E C 0.411 177.029 176.600 0.031 0.000 0.900 183 E CA -0.308 56.121 56.400 0.047 0.000 0.807 183 E CB 1.417 31.148 29.700 0.051 0.000 1.337 183 E HN 1.056 nan 8.360 nan 0.000 0.394 184 G N 2.895 111.673 108.800 -0.036 0.000 2.634 184 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.318 184 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.318 184 G C 0.305 175.159 174.900 -0.077 0.000 1.207 184 G CA 0.733 45.730 45.100 -0.172 0.000 0.987 184 G HN 0.578 nan 8.290 nan 0.000 0.547 185 F N 2.491 122.475 119.950 0.057 0.000 2.668 185 F HA 0.412 4.939 4.527 -0.000 0.000 0.297 185 F C 1.090 176.920 175.800 0.050 0.000 1.124 185 F CA -0.119 57.919 58.000 0.064 0.000 1.353 185 F CB 0.349 39.360 39.000 0.018 0.000 0.992 185 F HN 0.028 nan 8.300 nan 0.000 0.524 186 K N -0.120 120.426 120.400 0.245 0.000 2.443 186 K HA 0.814 5.134 4.320 -0.000 0.000 0.251 186 K C -0.311 176.436 176.600 0.244 0.000 0.972 186 K CA -0.927 55.480 56.287 0.199 0.000 0.833 186 K CB 2.559 35.142 32.500 0.138 0.000 1.317 186 K HN 0.100 nan 8.250 nan 0.000 0.441 187 G N 0.727 109.694 108.800 0.278 0.000 2.576 187 G HA2 0.367 4.326 3.960 -0.000 0.000 0.290 187 G HA3 0.367 4.326 3.960 -0.000 0.000 0.290 187 G C -1.987 173.011 174.900 0.162 0.000 1.442 187 G CA -0.760 44.468 45.100 0.213 0.000 0.792 187 G HN 0.728 nan 8.290 nan 0.000 0.491 188 N N -1.125 117.600 118.700 0.042 0.000 2.610 188 N HA 0.732 5.472 4.740 -0.000 0.000 0.264 188 N C -1.126 174.246 175.510 -0.230 0.000 1.348 188 N CA -0.581 52.396 53.050 -0.123 0.000 0.819 188 N CB 2.405 40.761 38.487 -0.219 0.000 1.521 188 N HN 1.264 nan 8.380 nan 0.000 0.497 189 A N 0.339 122.928 122.820 -0.386 0.000 2.427 189 A HA 0.532 4.852 4.320 -0.000 0.000 0.298 189 A C -1.129 176.180 177.584 -0.458 0.000 1.036 189 A CA -0.576 51.267 52.037 -0.324 0.000 0.701 189 A CB 1.871 20.736 19.000 -0.224 0.000 1.250 189 A HN 0.806 nan 8.150 nan 0.000 0.412 190 Q N 1.324 120.918 119.800 -0.343 0.000 2.423 190 Q HA 0.747 5.087 4.340 -0.000 0.000 0.278 190 Q C -2.039 173.866 176.000 -0.158 0.000 1.097 190 Q CA -0.666 54.970 55.803 -0.277 0.000 0.809 190 Q CB 2.412 31.033 28.738 -0.195 0.000 1.391 190 Q HN 0.574 nan 8.270 nan 0.000 0.428 191 V N 4.596 124.435 119.914 -0.125 0.000 2.378 191 V HA 0.466 4.585 4.120 -0.000 0.000 0.288 191 V C -0.481 175.573 176.094 -0.067 0.000 1.016 191 V CA -0.493 61.751 62.300 -0.093 0.000 0.840 191 V CB 1.281 33.048 31.823 -0.093 0.000 0.994 191 V HN 0.716 nan 8.190 nan 0.000 0.431 192 I N 5.786 126.324 120.570 -0.054 0.000 2.412 192 I HA 0.486 4.656 4.170 -0.000 0.000 0.296 192 I C -0.568 175.526 176.117 -0.038 0.000 0.987 192 I CA -0.577 60.700 61.300 -0.038 0.000 1.180 192 I CB 1.878 39.859 38.000 -0.031 0.000 1.340 192 I HN 0.357 nan 8.210 nan 0.000 0.455 193 L N 7.484 128.689 121.223 -0.029 0.000 2.433 193 L HA 0.383 4.723 4.340 -0.000 0.000 0.256 193 L C -2.434 174.425 176.870 -0.018 0.000 1.063 193 L CA -1.789 53.035 54.840 -0.027 0.000 0.922 193 L CB 1.031 43.074 42.059 -0.026 0.000 1.238 193 L HN 0.248 nan 8.230 nan 0.000 0.466 194 P HA -0.035 nan 4.420 nan 0.000 0.257 194 P C 0.932 178.235 177.300 0.006 0.000 1.162 194 P CA 1.198 64.294 63.100 -0.008 0.000 0.762 194 P CB 0.738 32.427 31.700 -0.018 0.000 0.753 195 G N 2.498 111.320 108.800 0.036 0.000 2.784 195 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.204 195 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.204 195 G C 0.835 175.767 174.900 0.053 0.000 1.300 195 G CA 0.384 45.524 45.100 0.067 0.000 0.863 195 G HN 0.439 nan 8.290 nan 0.000 0.541 196 M N 0.318 119.930 119.600 0.019 0.000 2.299 196 M HA 0.280 4.759 4.480 -0.000 0.000 0.238 196 M C 1.610 177.919 176.300 0.014 0.000 1.174 196 M CA 1.377 56.687 55.300 0.016 0.000 1.191 196 M CB -0.536 32.066 32.600 0.003 0.000 1.207 196 M HN 0.216 nan 8.290 nan 0.000 0.462 197 T N 1.352 115.908 114.554 0.004 0.000 2.724 197 T HA 0.265 4.614 4.350 -0.000 0.000 0.324 197 T C -0.136 174.565 174.700 0.003 0.000 1.071 197 T CA -0.276 61.823 62.100 -0.001 0.000 1.061 197 T CB 0.481 69.341 68.868 -0.014 0.000 0.990 197 T HN 0.390 nan 8.240 nan 0.000 0.543 198 A N 0.918 123.740 122.820 0.003 0.000 2.440 198 A HA 0.419 4.739 4.320 -0.000 0.000 0.251 198 A C 0.978 178.565 177.584 0.005 0.000 1.089 198 A CA -0.745 51.296 52.037 0.007 0.000 0.779 198 A CB -0.584 18.422 19.000 0.011 0.000 1.022 198 A HN 1.076 nan 8.150 nan 0.000 0.492 199 C N 1.837 121.142 119.300 0.007 0.000 2.464 199 C HA 0.607 5.067 4.460 -0.000 0.000 0.398 199 C C 1.799 176.801 174.990 0.019 0.000 1.451 199 C CA -0.740 58.282 59.018 0.007 0.000 1.986 199 C CB -0.208 27.532 27.740 0.001 0.000 2.004 199 C HN 0.739 nan 8.230 nan 0.000 0.530 200 I N 0.732 121.318 120.570 0.026 0.000 2.264 200 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 200 I C 2.545 178.698 176.117 0.060 0.000 1.111 200 I CA 1.876 63.210 61.300 0.057 0.000 1.382 200 I CB -1.438 36.607 38.000 0.074 0.000 1.060 200 I HN 0.838 nan 8.210 nan 0.000 0.418 201 E N 0.337 120.562 120.200 0.041 0.000 2.072 201 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 201 E C 2.414 179.029 176.600 0.025 0.000 0.982 201 E CA 1.175 57.598 56.400 0.039 0.000 0.803 201 E CB -0.120 29.595 29.700 0.024 0.000 0.755 201 E HN 0.438 nan 8.360 nan 0.000 0.453 202 C N 0.040 119.348 119.300 0.014 0.000 2.386 202 C HA -0.194 4.266 4.460 -0.000 0.000 0.279 202 C C 2.639 177.626 174.990 -0.005 0.000 1.208 202 C CA 1.898 60.919 59.018 0.006 0.000 1.747 202 C CB -1.643 26.101 27.740 0.007 0.000 2.046 202 C HN 0.642 nan 8.230 nan 0.000 0.453 203 T N -0.175 114.371 114.554 -0.013 0.000 3.227 203 T HA -0.012 4.337 4.350 -0.000 0.000 0.257 203 T C 1.311 175.948 174.700 -0.105 0.000 1.162 203 T CA 0.453 62.517 62.100 -0.060 0.000 1.051 203 T CB -0.533 68.300 68.868 -0.059 0.000 0.953 203 T HN 0.324 nan 8.240 nan 0.000 0.535 204 L N 1.995 123.201 121.223 -0.028 0.000 2.051 204 L HA -0.111 4.229 4.340 -0.000 0.000 0.214 204 L C 2.223 179.102 176.870 0.015 0.000 1.076 204 L CA 1.861 56.721 54.840 0.035 0.000 0.758 204 L CB -0.630 41.487 42.059 0.096 0.000 0.890 204 L HN 0.376 nan 8.230 nan 0.000 0.433 205 E N -0.744 119.451 120.200 -0.008 0.000 2.533 205 E HA -0.132 4.217 4.350 -0.000 0.000 0.201 205 E C 1.828 178.405 176.600 -0.039 0.000 1.097 205 E CA 0.141 56.542 56.400 0.001 0.000 0.887 205 E CB -0.220 29.479 29.700 -0.002 0.000 0.855 205 E HN 0.555 nan 8.360 nan 0.000 0.540 206 L N 0.122 121.261 121.223 -0.141 0.000 2.591 206 L HA 0.068 4.407 4.340 -0.000 0.000 0.228 206 L C 0.466 177.269 176.870 -0.113 0.000 1.133 206 L CA 0.000 54.741 54.840 -0.166 0.000 0.880 206 L CB -0.022 41.870 42.059 -0.279 0.000 1.033 206 L HN 0.151 nan 8.230 nan 0.000 0.450 207 Y N 0.639 120.967 120.300 0.047 0.000 2.326 207 Y HA 0.179 4.728 4.550 -0.000 0.000 0.333 207 Y C -1.452 174.468 175.900 0.034 0.000 1.240 207 Y CA -2.289 55.842 58.100 0.050 0.000 1.365 207 Y CB 0.028 38.514 38.460 0.043 0.000 1.289 207 Y HN -0.049 nan 8.280 nan 0.000 0.548 208 P HA 0.044 nan 4.420 nan 0.000 0.270 208 P C -2.496 174.856 177.300 0.088 0.000 1.223 208 P CA -0.926 62.247 63.100 0.122 0.000 0.785 208 P CB -0.142 31.617 31.700 0.099 0.000 0.923 209 P HA 0.115 nan 4.420 nan 0.000 0.279 209 P C -0.854 176.451 177.300 0.008 0.000 1.239 209 P CA -0.231 62.888 63.100 0.032 0.000 0.789 209 P CB 0.739 32.455 31.700 0.026 0.000 0.933 210 Q N 1.257 121.052 119.800 -0.008 0.000 2.300 210 Q HA 0.194 4.533 4.340 -0.000 0.000 0.262 210 Q C -0.212 175.754 176.000 -0.057 0.000 1.109 210 Q CA -0.400 55.379 55.803 -0.040 0.000 0.905 210 Q CB 0.476 29.186 28.738 -0.047 0.000 1.280 210 Q HN 0.273 nan 8.270 nan 0.000 0.426 211 V N 4.337 124.203 119.914 -0.080 0.000 2.403 211 V HA 0.012 4.131 4.120 -0.000 0.000 0.265 211 V C -0.128 175.829 176.094 -0.229 0.000 1.034 211 V CA 0.020 62.257 62.300 -0.106 0.000 1.036 211 V CB -0.089 31.679 31.823 -0.093 0.000 1.032 211 V HN 0.664 nan 8.190 nan 0.000 0.478 212 N N 4.248 122.848 118.700 -0.166 0.000 2.354 212 N HA 0.509 5.249 4.740 -0.000 0.000 0.287 212 N C -0.694 174.775 175.510 -0.067 0.000 1.016 212 N CA -0.460 52.463 53.050 -0.212 0.000 0.871 212 N CB 1.325 39.750 38.487 -0.103 0.000 1.299 212 N HN 0.482 nan 8.380 nan 0.000 0.482 213 F N 2.975 122.947 119.950 0.036 0.000 2.506 213 F HA 0.233 4.760 4.527 -0.000 0.000 0.371 213 F C -1.242 174.554 175.800 -0.005 0.000 1.078 213 F CA -1.663 56.356 58.000 0.031 0.000 1.195 213 F CB 0.489 39.532 39.000 0.072 0.000 1.099 213 F HN 0.204 nan 8.300 nan 0.000 0.548 214 P HA -0.020 nan 4.420 nan 0.000 0.276 214 P C 0.555 177.883 177.300 0.047 0.000 1.243 214 P CA -0.318 62.825 63.100 0.072 0.000 0.768 214 P CB 1.228 32.954 31.700 0.042 0.000 0.856 215 M N 5.335 124.963 119.600 0.048 0.000 2.190 215 M HA -0.315 4.165 4.480 -0.000 0.000 0.252 215 M C 1.927 178.240 176.300 0.021 0.000 1.076 215 M CA 2.707 58.033 55.300 0.042 0.000 1.079 215 M CB -1.627 30.995 32.600 0.037 0.000 1.303 215 M HN 0.507 nan 8.290 nan 0.000 0.412 216 A N -0.800 122.024 122.820 0.006 0.000 1.863 216 A HA -0.339 3.980 4.320 -0.000 0.000 0.218 216 A C 2.372 179.925 177.584 -0.051 0.000 1.233 216 A CA 4.056 56.087 52.037 -0.011 0.000 0.655 216 A CB -2.036 16.957 19.000 -0.013 0.000 0.839 216 A HN 0.787 nan 8.150 nan 0.000 0.454 217 T N -1.618 112.877 114.554 -0.099 0.000 2.665 217 T HA -0.179 4.170 4.350 -0.000 0.000 0.268 217 T C 1.853 176.403 174.700 -0.250 0.000 1.035 217 T CA 1.788 63.761 62.100 -0.212 0.000 1.151 217 T CB -0.625 68.049 68.868 -0.324 0.000 0.862 217 T HN 0.345 nan 8.240 nan 0.000 0.438 218 I N 1.418 121.883 120.570 -0.175 0.000 2.163 218 I HA -0.154 4.016 4.170 -0.000 0.000 0.243 218 I C 3.056 179.220 176.117 0.079 0.000 1.085 218 I CA 1.612 62.875 61.300 -0.063 0.000 1.347 218 I CB -0.450 37.590 38.000 0.067 0.000 1.044 218 I HN 0.487 nan 8.210 nan 0.000 0.408 219 A N -1.526 121.358 122.820 0.106 0.000 2.030 219 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 219 A C 2.292 179.926 177.584 0.084 0.000 1.164 219 A CA 1.413 53.583 52.037 0.222 0.000 0.697 219 A CB -0.068 19.042 19.000 0.183 0.000 0.827 219 A HN 0.374 nan 8.150 nan 0.000 0.457 220 S N -1.021 114.671 115.700 -0.013 0.000 2.665 220 S HA 0.224 4.694 4.470 -0.000 0.000 0.240 220 S C 0.716 175.240 174.600 -0.127 0.000 1.081 220 S CA 0.489 58.670 58.200 -0.032 0.000 0.887 220 S CB 0.116 63.319 63.200 0.005 0.000 0.805 220 S HN 0.626 nan 8.310 nan 0.000 0.486 221 M N 1.989 121.477 119.600 -0.187 0.000 2.746 221 M HA 0.454 4.934 4.480 -0.000 0.000 0.209 221 M C -3.199 172.913 176.300 -0.313 0.000 1.077 221 M CA -1.831 53.331 55.300 -0.230 0.000 0.695 221 M CB 1.119 33.647 32.600 -0.120 0.000 1.416 221 M HN -0.174 nan 8.290 nan 0.000 0.459 222 P HA 0.287 nan 4.420 nan 0.000 0.275 222 P C -0.631 176.582 177.300 -0.144 0.000 1.228 222 P CA -0.033 62.872 63.100 -0.325 0.000 0.786 222 P CB 1.530 32.994 31.700 -0.393 0.000 0.927 223 R N 0.815 121.407 120.500 0.154 0.000 2.573 223 R HA 0.323 4.663 4.340 -0.000 0.000 0.224 223 R C 0.390 176.681 176.300 -0.015 0.000 0.904 223 R CA -0.023 56.114 56.100 0.063 0.000 0.995 223 R CB 0.202 30.545 30.300 0.072 0.000 1.430 223 R HN 0.358 nan 8.270 nan 0.000 0.631 224 L N 2.019 123.153 121.223 -0.148 0.000 2.322 224 L HA 0.444 4.784 4.340 -0.000 0.000 0.269 224 L C -1.692 175.008 176.870 -0.282 0.000 1.012 224 L CA -2.398 52.233 54.840 -0.348 0.000 0.815 224 L CB 1.508 43.164 42.059 -0.673 0.000 1.295 224 L HN -0.219 nan 8.230 nan 0.000 0.438 225 P HA -0.125 nan 4.420 nan 0.000 0.225 225 P C 0.544 177.790 177.300 -0.091 0.000 1.148 225 P CA 1.117 64.165 63.100 -0.086 0.000 0.779 225 P CB 0.346 32.029 31.700 -0.029 0.000 0.780 226 E N -1.326 118.753 120.200 -0.202 0.000 2.435 226 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 226 E C 1.750 178.270 176.600 -0.134 0.000 1.029 226 E CA 0.533 56.860 56.400 -0.122 0.000 0.865 226 E CB -0.824 28.830 29.700 -0.076 0.000 0.833 226 E HN 0.554 nan 8.360 nan 0.000 0.510 227 H N -1.326 117.581 119.070 -0.272 0.000 2.462 227 H HA -0.003 4.553 4.556 -0.000 0.000 0.292 227 H C 1.384 176.669 175.328 -0.072 0.000 1.049 227 H CA 0.761 56.638 56.048 -0.286 0.000 1.334 227 H CB 0.216 29.780 29.762 -0.330 0.000 1.404 227 H HN 0.227 nan 8.280 nan 0.000 0.544 228 C N 0.242 119.586 119.300 0.072 0.000 2.522 228 C HA -0.022 4.438 4.460 -0.000 0.000 0.280 228 C C 2.644 177.733 174.990 0.164 0.000 1.303 228 C CA 0.221 59.297 59.018 0.096 0.000 1.709 228 C CB -0.577 27.194 27.740 0.051 0.000 2.071 228 C HN 0.509 nan 8.230 nan 0.000 0.492 229 I N 1.298 121.947 120.570 0.132 0.000 2.286 229 I HA -0.186 3.983 4.170 -0.000 0.000 0.248 229 I C 2.638 178.866 176.117 0.185 0.000 1.115 229 I CA 1.625 63.017 61.300 0.154 0.000 1.392 229 I CB -0.527 37.547 38.000 0.124 0.000 1.065 229 I HN 0.335 nan 8.210 nan 0.000 0.418 230 E N 0.897 121.220 120.200 0.205 0.000 2.047 230 E HA -0.278 4.072 4.350 -0.000 0.000 0.191 230 E C 2.147 178.872 176.600 0.208 0.000 0.987 230 E CA 1.419 57.957 56.400 0.230 0.000 0.799 230 E CB -0.473 29.438 29.700 0.352 0.000 0.752 230 E HN 0.496 nan 8.360 nan 0.000 0.449 231 Y N -0.078 120.291 120.300 0.115 0.000 2.165 231 Y HA -0.233 4.317 4.550 -0.000 0.000 0.286 231 Y C 1.933 177.917 175.900 0.140 0.000 1.155 231 Y CA 1.867 60.029 58.100 0.104 0.000 1.164 231 Y CB -0.181 38.322 38.460 0.070 0.000 0.978 231 Y HN -0.028 nan 8.280 nan 0.000 0.513 232 V N 0.922 121.025 119.914 0.315 0.000 2.379 232 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 232 V C 2.539 178.802 176.094 0.281 0.000 1.044 232 V CA 2.209 64.682 62.300 0.289 0.000 1.036 232 V CB -0.699 31.285 31.823 0.269 0.000 0.664 232 V HN 0.360 nan 8.190 nan 0.000 0.453 233 R N -0.325 120.301 120.500 0.209 0.000 2.075 233 R HA -0.132 4.207 4.340 -0.000 0.000 0.232 233 R C 2.269 178.607 176.300 0.062 0.000 1.126 233 R CA 2.076 58.255 56.100 0.132 0.000 0.963 233 R CB -0.148 30.188 30.300 0.059 0.000 0.858 233 R HN 0.526 nan 8.270 nan 0.000 0.435 234 M N -0.411 119.212 119.600 0.038 0.000 2.466 234 M HA 0.039 4.519 4.480 -0.000 0.000 0.265 234 M C 1.224 177.502 176.300 -0.036 0.000 1.122 234 M CA 1.072 56.372 55.300 -0.001 0.000 1.157 234 M CB 0.456 33.063 32.600 0.011 0.000 1.352 234 M HN 0.168 nan 8.290 nan 0.000 0.464 235 L N -1.060 120.072 121.223 -0.151 0.000 2.433 235 L HA 0.079 4.419 4.340 -0.000 0.000 0.200 235 L C 2.398 179.161 176.870 -0.178 0.000 1.059 235 L CA 0.341 55.029 54.840 -0.254 0.000 0.835 235 L CB -0.633 41.081 42.059 -0.575 0.000 1.076 235 L HN 0.308 nan 8.230 nan 0.000 0.481 236 Q N -0.005 119.686 119.800 -0.181 0.000 2.016 236 Q HA -0.236 4.104 4.340 -0.000 0.000 0.200 236 Q C 2.136 178.307 176.000 0.284 0.000 0.978 236 Q CA 1.773 57.638 55.803 0.103 0.000 0.833 236 Q CB -0.162 28.734 28.738 0.263 0.000 0.895 236 Q HN 0.520 nan 8.270 nan 0.000 0.427 237 W N 1.494 122.905 121.300 0.186 0.000 2.304 237 W HA -0.152 4.508 4.660 -0.000 0.000 0.315 237 W C -1.234 175.270 176.519 -0.024 0.000 1.233 237 W CA 1.635 59.020 57.345 0.067 0.000 1.261 237 W CB -1.400 28.064 29.460 0.005 0.000 1.150 237 W HN 0.191 nan 8.180 nan 0.000 0.494 238 P HA -0.172 nan 4.420 nan 0.000 0.214 238 P C 1.408 178.738 177.300 0.050 0.000 1.162 238 P CA 2.464 65.670 63.100 0.177 0.000 0.879 238 P CB -0.345 31.432 31.700 0.128 0.000 0.786 239 K N 0.265 120.694 120.400 0.047 0.000 2.520 239 K HA -0.139 4.181 4.320 -0.000 0.000 0.197 239 K C 0.064 176.668 176.600 0.007 0.000 1.043 239 K CA 0.801 57.105 56.287 0.028 0.000 0.944 239 K CB -0.557 31.968 32.500 0.042 0.000 0.770 239 K HN 0.381 nan 8.250 nan 0.000 0.480 240 E N -0.672 119.507 120.200 -0.036 0.000 2.404 240 E HA 0.102 4.451 4.350 -0.000 0.000 0.298 240 E C -1.199 175.250 176.600 -0.252 0.000 0.908 240 E CA -0.523 55.827 56.400 -0.083 0.000 0.808 240 E CB 0.676 30.370 29.700 -0.009 0.000 1.380 240 E HN -0.072 nan 8.360 nan 0.000 0.392 241 Q N 4.229 123.863 119.800 -0.275 0.000 3.159 241 Q HA 0.066 4.406 4.340 -0.000 0.000 0.280 241 Q C -1.496 174.132 176.000 -0.620 0.000 1.403 241 Q CA -1.360 54.165 55.803 -0.463 0.000 0.957 241 Q CB 0.160 28.762 28.738 -0.227 0.000 1.729 241 Q HN 0.540 nan 8.270 nan 0.000 0.551 242 P HA -0.251 nan 4.420 nan 0.000 0.227 242 P C 0.411 177.276 177.300 -0.726 0.000 1.141 242 P CA 1.763 64.319 63.100 -0.907 0.000 0.964 242 P CB -0.059 30.586 31.700 -1.758 0.000 0.784 243 F N 0.229 119.716 119.950 -0.772 0.000 2.757 243 F HA 0.498 5.025 4.527 -0.000 0.000 0.292 243 F C 1.587 177.282 175.800 -0.176 0.000 1.204 243 F CA 0.593 58.397 58.000 -0.327 0.000 1.417 243 F CB -0.512 38.431 39.000 -0.095 0.000 1.001 243 F HN 0.158 nan 8.300 nan 0.000 0.508 244 G N 0.364 109.100 108.800 -0.107 0.000 2.784 244 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.686 244 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.686 244 G C -0.554 174.320 174.900 -0.043 0.000 1.156 244 G CA -1.255 43.814 45.100 -0.053 0.000 0.757 244 G HN 0.193 nan 8.290 nan 0.000 0.642 245 E N 0.317 120.493 120.200 -0.040 0.000 2.452 245 E HA 0.353 4.702 4.350 -0.000 0.000 0.261 245 E C 1.538 178.143 176.600 0.009 0.000 0.987 245 E CA 1.417 57.803 56.400 -0.024 0.000 0.926 245 E CB 0.667 30.354 29.700 -0.021 0.000 0.934 245 E HN 2.115 nan 8.360 nan 0.000 0.452 246 G N 1.942 110.756 108.800 0.023 0.000 2.396 246 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.242 246 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.242 246 G C 0.428 175.374 174.900 0.077 0.000 1.069 246 G CA 0.163 45.288 45.100 0.043 0.000 0.633 246 G HN 0.470 nan 8.290 nan 0.000 0.517 247 V N 4.383 124.354 119.914 0.096 0.000 2.434 247 V HA 0.368 4.488 4.120 -0.000 0.000 0.281 247 V C -0.913 175.333 176.094 0.253 0.000 1.005 247 V CA -0.323 62.073 62.300 0.159 0.000 1.089 247 V CB 0.547 32.488 31.823 0.198 0.000 0.978 247 V HN 0.449 nan 8.190 nan 0.000 0.474 248 P HA 0.276 nan 4.420 nan 0.000 0.286 248 P C -0.456 176.838 177.300 -0.009 0.000 1.261 248 P CA -0.770 62.409 63.100 0.132 0.000 0.821 248 P CB 1.666 33.379 31.700 0.022 0.000 1.013 249 L N 2.364 123.258 121.223 -0.549 0.000 2.525 249 L HA 0.199 4.539 4.340 -0.000 0.000 0.278 249 L C -0.097 176.485 176.870 -0.480 0.000 1.218 249 L CA 0.920 54.994 54.840 -1.277 0.000 0.878 249 L CB -0.492 40.274 42.059 -2.156 0.000 1.127 249 L HN 0.326 nan 8.230 nan 0.000 0.492 250 D N 3.121 123.467 120.400 -0.090 0.000 2.492 250 D HA 0.310 4.949 4.640 -0.000 0.000 0.248 250 D C 0.858 177.125 176.300 -0.055 0.000 1.101 250 D CA -0.019 53.964 54.000 -0.027 0.000 0.840 250 D CB 1.928 42.732 40.800 0.006 0.000 1.209 250 D HN 0.764 nan 8.370 nan 0.000 0.524 251 G N 2.768 111.506 108.800 -0.104 0.000 2.586 251 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.215 251 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.215 251 G C 0.806 175.673 174.900 -0.055 0.000 1.128 251 G CA 0.320 45.368 45.100 -0.087 0.000 0.774 251 G HN 0.542 nan 8.290 nan 0.000 0.543 252 D N -0.332 120.037 120.400 -0.052 0.000 2.407 252 D HA 0.018 4.658 4.640 -0.000 0.000 0.208 252 D C -0.182 176.095 176.300 -0.038 0.000 1.083 252 D CA -0.114 53.862 54.000 -0.039 0.000 0.844 252 D CB 0.538 41.312 40.800 -0.044 0.000 0.967 252 D HN 0.115 nan 8.370 nan 0.000 0.506 253 D N 1.433 121.790 120.400 -0.072 0.000 2.352 253 D HA 0.080 4.720 4.640 -0.000 0.000 0.245 253 D C -1.660 174.645 176.300 0.009 0.000 1.224 253 D CA -2.060 51.856 54.000 -0.140 0.000 0.879 253 D CB 1.991 42.484 40.800 -0.512 0.000 1.057 253 D HN -0.104 nan 8.370 nan 0.000 0.491 254 P HA -0.128 nan 4.420 nan 0.000 0.216 254 P C 0.921 178.377 177.300 0.260 0.000 1.150 254 P CA 1.062 64.278 63.100 0.194 0.000 0.837 254 P CB 0.339 32.131 31.700 0.153 0.000 0.786 255 E N -1.513 118.813 120.200 0.209 0.000 2.110 255 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 255 E C 1.998 178.909 176.600 0.517 0.000 0.988 255 E CA 0.978 57.590 56.400 0.353 0.000 0.804 255 E CB -0.604 29.308 29.700 0.352 0.000 0.745 255 E HN 0.550 nan 8.360 nan 0.000 0.458 256 H N 0.437 119.576 119.070 0.114 0.000 2.299 256 H HA -0.063 4.493 4.556 -0.000 0.000 0.302 256 H C 2.379 177.904 175.328 0.328 0.000 1.078 256 H CA 0.888 56.949 56.048 0.021 0.000 1.323 256 H CB 0.111 29.735 29.762 -0.231 0.000 1.381 256 H HN 0.074 nan 8.280 nan 0.000 0.498 257 I N 0.574 121.366 120.570 0.370 0.000 2.142 257 I HA -0.288 3.881 4.170 -0.000 0.000 0.240 257 I C 2.692 179.107 176.117 0.498 0.000 1.078 257 I CA 1.168 62.655 61.300 0.311 0.000 1.343 257 I CB -0.248 37.828 38.000 0.126 0.000 1.046 257 I HN 0.231 nan 8.210 nan 0.000 0.405 258 Q N 0.392 120.547 119.800 0.591 0.000 2.242 258 Q HA -0.292 4.047 4.340 -0.000 0.000 0.211 258 Q C 1.791 178.138 176.000 0.579 0.000 0.992 258 Q CA 2.113 58.289 55.803 0.622 0.000 0.889 258 Q CB -0.595 28.415 28.738 0.453 0.000 0.913 258 Q HN 0.600 nan 8.270 nan 0.000 0.422 259 W N -0.093 121.467 121.300 0.432 0.000 2.407 259 W HA -0.035 4.625 4.660 -0.000 0.000 0.305 259 W C 1.628 178.351 176.519 0.339 0.000 1.196 259 W CA 1.643 59.223 57.345 0.393 0.000 1.311 259 W CB -0.210 29.584 29.460 0.556 0.000 1.135 259 W HN 0.164 nan 8.180 nan 0.000 0.514 260 I N 0.141 121.098 120.570 0.645 0.000 2.493 260 I HA -0.257 3.912 4.170 -0.000 0.000 0.254 260 I C 2.320 178.583 176.117 0.244 0.000 1.160 260 I CA 1.045 62.579 61.300 0.390 0.000 1.445 260 I CB -0.950 37.308 38.000 0.430 0.000 1.086 260 I HN 0.006 nan 8.210 nan 0.000 0.433 261 F N 2.310 122.354 119.950 0.156 0.000 2.146 261 F HA -0.236 4.290 4.527 -0.000 0.000 0.298 261 F C 2.504 178.336 175.800 0.054 0.000 1.096 261 F CA 1.863 59.940 58.000 0.128 0.000 1.275 261 F CB -0.533 38.626 39.000 0.264 0.000 1.008 261 F HN 0.016 nan 8.300 nan 0.000 0.480 262 Q N 1.099 120.814 119.800 -0.141 0.000 1.990 262 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 262 Q C 2.106 177.911 176.000 -0.325 0.000 0.980 262 Q CA 1.952 57.557 55.803 -0.330 0.000 0.832 262 Q CB -0.463 28.145 28.738 -0.217 0.000 0.897 262 Q HN 0.134 nan 8.270 nan 0.000 0.427 263 K N 0.086 120.241 120.400 -0.408 0.000 2.360 263 K HA -0.020 4.300 4.320 -0.000 0.000 0.201 263 K C 2.087 178.590 176.600 -0.162 0.000 1.046 263 K CA 1.052 57.112 56.287 -0.378 0.000 0.940 263 K CB -0.137 31.953 32.500 -0.683 0.000 0.748 263 K HN 0.169 nan 8.250 nan 0.000 0.465 264 S N 1.055 116.695 115.700 -0.101 0.000 2.406 264 S HA 0.067 4.537 4.470 -0.000 0.000 0.224 264 S C 2.003 176.575 174.600 -0.047 0.000 1.030 264 S CA 0.353 58.551 58.200 -0.003 0.000 0.958 264 S CB 0.015 63.267 63.200 0.085 0.000 0.811 264 S HN 0.177 nan 8.310 nan 0.000 0.489 265 L N 1.648 122.780 121.223 -0.151 0.000 2.017 265 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 265 L C 2.566 179.367 176.870 -0.116 0.000 1.073 265 L CA 1.291 56.031 54.840 -0.167 0.000 0.745 265 L CB -0.632 41.240 42.059 -0.312 0.000 0.894 265 L HN 0.363 nan 8.230 nan 0.000 0.432 266 E N 0.064 120.183 120.200 -0.135 0.000 2.021 266 E HA -0.324 4.026 4.350 -0.000 0.000 0.200 266 E C 2.204 178.760 176.600 -0.074 0.000 1.015 266 E CA 1.698 58.033 56.400 -0.109 0.000 0.824 266 E CB -0.324 29.302 29.700 -0.124 0.000 0.762 266 E HN 0.369 nan 8.360 nan 0.000 0.454 267 R N 1.072 121.544 120.500 -0.048 0.000 2.120 267 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 267 R C 2.226 178.582 176.300 0.092 0.000 1.123 267 R CA 1.314 57.418 56.100 0.006 0.000 0.975 267 R CB -0.207 30.093 30.300 -0.000 0.000 0.866 267 R HN 0.171 nan 8.270 nan 0.000 0.446 268 A N 0.043 122.890 122.820 0.045 0.000 1.877 268 A HA -0.161 4.158 4.320 -0.000 0.000 0.216 268 A C 2.258 179.875 177.584 0.054 0.000 1.186 268 A CA 1.799 53.872 52.037 0.060 0.000 0.620 268 A CB -0.980 18.034 19.000 0.023 0.000 0.822 268 A HN 0.457 nan 8.150 nan 0.000 0.443 269 S N -0.849 114.849 115.700 -0.003 0.000 2.359 269 S HA -0.255 4.215 4.470 -0.000 0.000 0.224 269 S C 2.171 176.735 174.600 -0.061 0.000 1.035 269 S CA 1.763 59.944 58.200 -0.031 0.000 1.018 269 S CB -0.432 62.735 63.200 -0.056 0.000 0.876 269 S HN 0.644 nan 8.310 nan 0.000 0.448 270 Q N -1.023 118.708 119.800 -0.115 0.000 2.156 270 Q HA -0.205 4.135 4.340 -0.000 0.000 0.211 270 Q C 0.842 176.605 176.000 -0.395 0.000 0.995 270 Q CA 2.086 57.705 55.803 -0.307 0.000 0.877 270 Q CB -0.255 28.193 28.738 -0.484 0.000 0.920 270 Q HN 0.750 nan 8.270 nan 0.000 0.416 271 Y N -0.815 119.447 120.300 -0.063 0.000 2.607 271 Y HA 0.193 4.743 4.550 -0.000 0.000 0.266 271 Y C -0.119 175.758 175.900 -0.038 0.000 1.178 271 Y CA -0.397 57.672 58.100 -0.051 0.000 1.226 271 Y CB 0.160 38.586 38.460 -0.056 0.000 1.144 271 Y HN 0.097 nan 8.280 nan 0.000 0.528 272 N N 0.467 119.207 118.700 0.067 0.000 2.708 272 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 272 N C -0.962 174.575 175.510 0.045 0.000 1.097 272 N CA 0.718 53.791 53.050 0.038 0.000 0.710 272 N CB -1.478 37.024 38.487 0.024 0.000 1.032 272 N HN 0.385 nan 8.380 nan 0.000 0.551 273 I N 0.498 121.103 120.570 0.059 0.000 2.385 273 I HA 0.335 4.505 4.170 -0.000 0.000 0.294 273 I C 0.690 176.820 176.117 0.022 0.000 0.988 273 I CA -0.429 60.892 61.300 0.034 0.000 1.265 273 I CB 1.076 39.095 38.000 0.032 0.000 1.388 273 I HN 0.018 nan 8.210 nan 0.000 0.480 274 R N 3.570 124.077 120.500 0.012 0.000 2.888 274 R HA 0.720 5.060 4.340 -0.000 0.000 0.266 274 R C 0.336 176.646 176.300 0.017 0.000 1.020 274 R CA -0.730 55.380 56.100 0.017 0.000 0.963 274 R CB 1.762 32.072 30.300 0.016 0.000 1.197 274 R HN 0.883 nan 8.270 nan 0.000 0.481 275 G N -0.096 108.724 108.800 0.034 0.000 2.260 275 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.179 275 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.179 275 G C -0.181 174.759 174.900 0.067 0.000 1.002 275 G CA -0.432 44.690 45.100 0.037 0.000 0.677 275 G HN 0.331 nan 8.290 nan 0.000 0.486 276 V N 2.792 122.764 119.914 0.096 0.000 2.529 276 V HA 0.544 4.664 4.120 -0.000 0.000 0.292 276 V C 0.929 177.204 176.094 0.302 0.000 1.028 276 V CA 1.063 63.467 62.300 0.173 0.000 1.074 276 V CB 0.654 32.576 31.823 0.164 0.000 0.958 276 V HN 0.900 nan 8.190 nan 0.000 0.481 277 T N 1.470 116.172 114.554 0.247 0.000 2.883 277 T HA 0.411 4.761 4.350 -0.000 0.000 0.296 277 T C 0.391 174.964 174.700 -0.212 0.000 1.117 277 T CA -0.573 61.605 62.100 0.130 0.000 1.006 277 T CB 1.283 70.178 68.868 0.044 0.000 1.191 277 T HN 0.330 nan 8.240 nan 0.000 0.508 278 Y N 1.412 121.226 120.300 -0.810 0.000 2.165 278 Y HA -0.062 4.488 4.550 -0.000 0.000 0.286 278 Y C 2.846 178.550 175.900 -0.328 0.000 1.155 278 Y CA 2.054 59.635 58.100 -0.866 0.000 1.164 278 Y CB -0.133 37.884 38.460 -0.738 0.000 0.978 278 Y HN 0.777 nan 8.280 nan 0.000 0.513 279 R N -0.172 120.229 120.500 -0.165 0.000 2.070 279 R HA -0.191 4.149 4.340 -0.000 0.000 0.233 279 R C 2.263 178.481 176.300 -0.136 0.000 1.137 279 R CA 1.802 57.824 56.100 -0.130 0.000 0.945 279 R CB -0.730 29.546 30.300 -0.040 0.000 0.845 279 R HN 0.459 nan 8.270 nan 0.000 0.430 280 L N 0.977 122.148 121.223 -0.086 0.000 2.131 280 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 280 L C 1.801 178.637 176.870 -0.057 0.000 1.092 280 L CA 2.109 56.922 54.840 -0.046 0.000 0.759 280 L CB -0.567 41.491 42.059 -0.003 0.000 0.903 280 L HN 0.205 nan 8.230 nan 0.000 0.435 281 T N -0.745 113.749 114.554 -0.100 0.000 2.737 281 T HA -0.188 4.161 4.350 -0.000 0.000 0.265 281 T C 1.792 176.405 174.700 -0.146 0.000 1.038 281 T CA 1.702 63.755 62.100 -0.080 0.000 1.144 281 T CB -0.250 68.582 68.868 -0.060 0.000 0.866 281 T HN 0.502 nan 8.240 nan 0.000 0.434 282 Q N 0.585 120.215 119.800 -0.283 0.000 2.030 282 Q HA -0.080 4.259 4.340 -0.000 0.000 0.204 282 Q C 2.811 178.735 176.000 -0.126 0.000 0.986 282 Q CA 1.527 57.186 55.803 -0.239 0.000 0.843 282 Q CB -0.699 27.868 28.738 -0.285 0.000 0.904 282 Q HN 0.610 nan 8.270 nan 0.000 0.420 283 G N 0.595 109.334 108.800 -0.103 0.000 2.469 283 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.219 283 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.219 283 G C 1.537 176.417 174.900 -0.033 0.000 1.150 283 G CA 1.221 46.285 45.100 -0.059 0.000 0.763 283 G HN 0.232 nan 8.290 nan 0.000 0.561 284 V N 0.362 120.270 119.914 -0.010 0.000 2.307 284 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 284 V C 3.042 179.138 176.094 0.004 0.000 1.045 284 V CA 1.536 63.856 62.300 0.032 0.000 1.024 284 V CB -0.298 31.578 31.823 0.088 0.000 0.651 284 V HN 0.269 nan 8.190 nan 0.000 0.449 285 V N -0.210 119.692 119.914 -0.020 0.000 2.358 285 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 285 V C 2.225 178.278 176.094 -0.069 0.000 1.047 285 V CA 1.779 64.052 62.300 -0.046 0.000 1.035 285 V CB -0.684 31.104 31.823 -0.059 0.000 0.658 285 V HN 0.512 nan 8.190 nan 0.000 0.452 286 K N -0.680 119.678 120.400 -0.070 0.000 2.426 286 K HA 0.119 4.439 4.320 -0.000 0.000 0.193 286 K C 0.205 176.766 176.600 -0.064 0.000 1.028 286 K CA -0.204 56.040 56.287 -0.071 0.000 1.047 286 K CB 0.205 32.664 32.500 -0.069 0.000 0.821 286 K HN 0.157 nan 8.250 nan 0.000 0.513 287 R N 0.970 121.436 120.500 -0.057 0.000 3.336 287 R HA -0.157 4.183 4.340 -0.000 0.000 0.260 287 R C -0.361 175.907 176.300 -0.053 0.000 1.032 287 R CA 0.446 56.512 56.100 -0.057 0.000 0.693 287 R CB -2.828 27.430 30.300 -0.071 0.000 1.134 287 R HN 0.314 nan 8.270 nan 0.000 0.433 288 I N 1.087 121.628 120.570 -0.049 0.000 2.752 288 I HA 0.007 4.176 4.170 -0.000 0.000 0.287 288 I C 1.426 177.518 176.117 -0.041 0.000 1.188 288 I CA 0.531 61.804 61.300 -0.045 0.000 1.427 288 I CB 0.399 38.371 38.000 -0.047 0.000 1.365 288 I HN 0.069 nan 8.210 nan 0.000 0.585 289 I N 7.260 127.807 120.570 -0.038 0.000 2.362 289 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 289 I C -2.019 174.073 176.117 -0.042 0.000 0.994 289 I CA -1.880 59.398 61.300 -0.036 0.000 1.158 289 I CB 1.425 39.408 38.000 -0.028 0.000 1.315 289 I HN 0.327 nan 8.210 nan 0.000 0.451 290 P HA 0.254 nan 4.420 nan 0.000 0.267 290 P C -0.921 176.332 177.300 -0.079 0.000 1.201 290 P CA -0.093 62.958 63.100 -0.082 0.000 0.775 290 P CB 0.652 32.278 31.700 -0.123 0.000 0.854 291 A N 0.846 123.622 122.820 -0.074 0.000 2.589 291 A HA 0.655 4.974 4.320 -0.000 0.000 0.296 291 A C -0.760 176.814 177.584 -0.017 0.000 1.062 291 A CA -0.367 51.646 52.037 -0.039 0.000 0.686 291 A CB 1.096 20.093 19.000 -0.006 0.000 1.282 291 A HN 0.444 nan 8.150 nan 0.000 0.404 292 V N -2.021 117.914 119.914 0.035 0.000 3.105 292 V HA 0.957 5.077 4.120 -0.000 0.000 0.311 292 V C 0.885 177.046 176.094 0.112 0.000 1.287 292 V CA 0.093 62.448 62.300 0.092 0.000 1.066 292 V CB 0.989 32.921 31.823 0.182 0.000 1.105 292 V HN 2.021 nan 8.190 nan 0.000 0.462 293 A N 0.426 123.317 122.820 0.118 0.000 1.850 293 A HA 0.076 4.396 4.320 -0.000 0.000 0.212 293 A C 2.365 180.009 177.584 0.101 0.000 1.208 293 A CA 2.246 54.344 52.037 0.103 0.000 0.609 293 A CB -1.292 17.759 19.000 0.085 0.000 0.860 293 A HN 1.898 nan 8.150 nan 0.000 0.448 294 S N 0.157 115.923 115.700 0.110 0.000 2.406 294 S HA -0.316 4.154 4.470 -0.000 0.000 0.242 294 S C 1.850 176.507 174.600 0.096 0.000 1.079 294 S CA 2.590 60.844 58.200 0.090 0.000 1.133 294 S CB -1.719 61.543 63.200 0.105 0.000 1.005 294 S HN 0.530 nan 8.310 nan 0.000 0.443 295 T N 2.750 117.424 114.554 0.199 0.000 2.674 295 T HA -0.054 4.296 4.350 -0.000 0.000 0.265 295 T C 1.885 176.639 174.700 0.090 0.000 1.039 295 T CA 1.386 63.622 62.100 0.226 0.000 1.150 295 T CB -0.680 68.397 68.868 0.349 0.000 0.864 295 T HN 0.429 nan 8.240 nan 0.000 0.427 296 N N 1.382 120.134 118.700 0.086 0.000 2.104 296 N HA -0.058 4.682 4.740 -0.000 0.000 0.190 296 N C 2.153 177.666 175.510 0.005 0.000 1.024 296 N CA 1.379 54.455 53.050 0.043 0.000 0.853 296 N CB -0.549 37.970 38.487 0.053 0.000 1.008 296 N HN 0.437 nan 8.380 nan 0.000 0.424 297 A N 0.887 123.710 122.820 0.004 0.000 1.883 297 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 297 A C 2.584 180.106 177.584 -0.102 0.000 1.186 297 A CA 1.514 53.531 52.037 -0.034 0.000 0.624 297 A CB -0.934 18.041 19.000 -0.041 0.000 0.822 297 A HN 0.100 nan 8.150 nan 0.000 0.444 298 V N 0.642 120.456 119.914 -0.166 0.000 2.214 298 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 298 V C 2.484 178.414 176.094 -0.274 0.000 1.047 298 V CA 2.092 64.197 62.300 -0.324 0.000 0.998 298 V CB -0.673 30.736 31.823 -0.690 0.000 0.633 298 V HN 0.539 nan 8.190 nan 0.000 0.446 299 I N 0.549 120.988 120.570 -0.218 0.000 2.151 299 I HA -0.269 3.900 4.170 -0.000 0.000 0.243 299 I C 2.685 178.731 176.117 -0.118 0.000 1.080 299 I CA 2.199 63.410 61.300 -0.149 0.000 1.339 299 I CB -1.809 36.149 38.000 -0.070 0.000 1.039 299 I HN 0.353 nan 8.210 nan 0.000 0.409 300 A N 0.679 123.448 122.820 -0.086 0.000 1.933 300 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 300 A C 2.558 180.091 177.584 -0.083 0.000 1.175 300 A CA 1.834 53.830 52.037 -0.069 0.000 0.628 300 A CB -0.705 18.275 19.000 -0.034 0.000 0.814 300 A HN 0.429 nan 8.150 nan 0.000 0.444 301 A N -0.596 122.163 122.820 -0.101 0.000 1.930 301 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 301 A C 2.217 179.725 177.584 -0.127 0.000 1.175 301 A CA 1.702 53.673 52.037 -0.110 0.000 0.627 301 A CB -0.779 18.145 19.000 -0.127 0.000 0.815 301 A HN 0.345 nan 8.150 nan 0.000 0.443 302 V N -0.730 119.095 119.914 -0.148 0.000 2.270 302 V HA -0.308 3.812 4.120 -0.000 0.000 0.245 302 V C 2.677 178.693 176.094 -0.129 0.000 1.043 302 V CA 2.032 64.241 62.300 -0.151 0.000 1.014 302 V CB -1.109 30.612 31.823 -0.169 0.000 0.645 302 V HN 0.715 nan 8.190 nan 0.000 0.447 303 C N 0.468 119.696 119.300 -0.121 0.000 2.398 303 C HA -0.175 4.285 4.460 -0.000 0.000 0.276 303 C C 3.097 178.028 174.990 -0.098 0.000 1.222 303 C CA 0.978 59.930 59.018 -0.110 0.000 1.746 303 C CB -1.461 26.217 27.740 -0.103 0.000 2.039 303 C HN 0.638 nan 8.230 nan 0.000 0.470 304 A N -0.074 122.690 122.820 -0.092 0.000 1.930 304 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 304 A C 2.158 179.720 177.584 -0.037 0.000 1.175 304 A CA 2.285 54.275 52.037 -0.079 0.000 0.627 304 A CB -1.025 17.935 19.000 -0.066 0.000 0.815 304 A HN 0.569 nan 8.150 nan 0.000 0.443 305 T N 0.105 114.618 114.554 -0.068 0.000 2.929 305 T HA -0.084 4.266 4.350 -0.000 0.000 0.271 305 T C 1.633 176.328 174.700 -0.009 0.000 1.085 305 T CA 1.463 63.517 62.100 -0.077 0.000 1.125 305 T CB -0.132 68.642 68.868 -0.156 0.000 0.874 305 T HN 0.483 nan 8.240 nan 0.000 0.494 306 E N 0.574 120.756 120.200 -0.030 0.000 2.190 306 E HA 0.053 4.403 4.350 -0.000 0.000 0.191 306 E C 2.484 179.095 176.600 0.017 0.000 0.978 306 E CA 0.387 56.775 56.400 -0.020 0.000 0.839 306 E CB -0.426 29.235 29.700 -0.066 0.000 0.787 306 E HN 0.315 nan 8.360 nan 0.000 0.473 307 V N 1.352 121.265 119.914 -0.002 0.000 2.407 307 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 307 V C 2.136 178.316 176.094 0.143 0.000 1.055 307 V CA 1.693 63.976 62.300 -0.028 0.000 1.049 307 V CB -0.577 31.126 31.823 -0.201 0.000 0.662 307 V HN 0.155 nan 8.190 nan 0.000 0.455 308 F N 0.743 120.753 119.950 0.100 0.000 2.163 308 F HA -0.104 4.423 4.527 -0.000 0.000 0.297 308 F C 2.397 178.275 175.800 0.129 0.000 1.094 308 F CA 1.760 59.919 58.000 0.265 0.000 1.290 308 F CB -0.163 38.949 39.000 0.187 0.000 1.017 308 F HN -0.051 nan 8.300 nan 0.000 0.483 309 K N 0.509 121.073 120.400 0.272 0.000 2.044 309 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 309 K C 2.030 178.637 176.600 0.011 0.000 1.049 309 K CA 2.262 58.636 56.287 0.145 0.000 0.927 309 K CB -0.415 32.141 32.500 0.093 0.000 0.713 309 K HN 0.346 nan 8.250 nan 0.000 0.443 310 I N 0.289 120.861 120.570 0.002 0.000 2.286 310 I HA -0.256 3.913 4.170 -0.000 0.000 0.248 310 I C 2.277 178.369 176.117 -0.042 0.000 1.115 310 I CA 1.161 62.436 61.300 -0.042 0.000 1.392 310 I CB -0.171 37.813 38.000 -0.027 0.000 1.065 310 I HN 0.180 nan 8.210 nan 0.000 0.418 311 A N -0.026 122.792 122.820 -0.003 0.000 2.030 311 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 311 A C 2.211 179.722 177.584 -0.122 0.000 1.164 311 A CA 1.524 53.554 52.037 -0.012 0.000 0.697 311 A CB -0.608 18.483 19.000 0.151 0.000 0.827 311 A HN 0.465 nan 8.150 nan 0.000 0.457 312 T N -4.895 109.516 114.554 -0.238 0.000 3.054 312 T HA 0.175 4.525 4.350 -0.000 0.000 0.255 312 T C 0.761 175.478 174.700 0.028 0.000 1.035 312 T CA 0.905 62.870 62.100 -0.225 0.000 0.941 312 T CB -0.256 68.216 68.868 -0.661 0.000 1.026 312 T HN 0.427 nan 8.240 nan 0.000 0.533 313 S N 0.692 116.396 115.700 0.005 0.000 3.295 313 S HA -0.282 4.187 4.470 -0.000 0.000 0.353 313 S C 1.572 176.238 174.600 0.110 0.000 1.155 313 S CA 0.631 58.886 58.200 0.092 0.000 0.996 313 S CB -1.855 61.482 63.200 0.229 0.000 0.932 313 S HN 1.050 nan 8.310 nan 0.000 0.556 314 A N -1.269 121.543 122.820 -0.013 0.000 2.067 314 A HA 0.289 4.609 4.320 -0.000 0.000 0.219 314 A C 0.529 177.890 177.584 -0.371 0.000 1.158 314 A CA 1.217 53.043 52.037 -0.352 0.000 0.661 314 A CB -0.040 18.996 19.000 0.061 0.000 0.801 314 A HN 0.626 nan 8.150 nan 0.000 0.452 315 Y N -2.422 117.843 120.300 -0.058 0.000 2.625 315 Y HA 0.510 5.059 4.550 -0.000 0.000 0.338 315 Y C -0.543 175.376 175.900 0.032 0.000 1.123 315 Y CA -1.804 56.297 58.100 0.001 0.000 1.046 315 Y CB 0.949 39.402 38.460 -0.011 0.000 1.299 315 Y HN 0.025 nan 8.280 nan 0.000 0.464 316 I N 2.292 122.996 120.570 0.225 0.000 2.496 316 I HA 0.323 4.493 4.170 -0.000 0.000 0.285 316 I C -2.497 173.664 176.117 0.072 0.000 1.080 316 I CA -2.100 59.288 61.300 0.147 0.000 1.404 316 I CB -0.356 37.724 38.000 0.132 0.000 1.403 316 I HN 0.223 nan 8.210 nan 0.000 0.539 317 P HA 0.119 nan 4.420 nan 0.000 0.268 317 P C -0.285 176.992 177.300 -0.037 0.000 1.205 317 P CA -0.543 62.544 63.100 -0.022 0.000 0.771 317 P CB 0.523 32.193 31.700 -0.049 0.000 0.858 318 L N 3.279 124.463 121.223 -0.065 0.000 2.529 318 L HA -0.009 4.331 4.340 -0.000 0.000 0.287 318 L C 0.745 177.563 176.870 -0.085 0.000 1.241 318 L CA 0.727 55.514 54.840 -0.088 0.000 0.857 318 L CB -0.275 41.711 42.059 -0.120 0.000 1.113 318 L HN 0.351 nan 8.230 nan 0.000 0.504 319 N N 2.156 120.801 118.700 -0.090 0.000 2.322 319 N HA 0.058 4.798 4.740 -0.000 0.000 0.270 319 N C 0.895 176.327 175.510 -0.129 0.000 1.286 319 N CA -0.268 52.732 53.050 -0.083 0.000 0.948 319 N CB 0.429 38.878 38.487 -0.063 0.000 1.164 319 N HN 0.700 nan 8.380 nan 0.000 0.551 320 N N -0.308 118.316 118.700 -0.128 0.000 2.100 320 N HA -0.240 4.500 4.740 -0.000 0.000 0.199 320 N C 0.051 175.431 175.510 -0.218 0.000 1.017 320 N CA 1.724 54.678 53.050 -0.160 0.000 0.890 320 N CB -0.597 37.818 38.487 -0.121 0.000 1.080 320 N HN 0.536 nan 8.380 nan 0.000 0.525 321 Y N -1.051 118.848 120.300 -0.668 0.000 2.567 321 Y HA 0.561 5.111 4.550 -0.000 0.000 0.333 321 Y C -0.707 174.896 175.900 -0.496 0.000 1.106 321 Y CA -1.137 56.558 58.100 -0.676 0.000 1.157 321 Y CB 1.378 39.147 38.460 -1.152 0.000 1.277 321 Y HN 0.012 nan 8.280 nan 0.000 0.490 322 L N 3.878 124.891 121.223 -0.349 0.000 2.580 322 L HA 0.597 4.937 4.340 -0.000 0.000 0.266 322 L C -1.877 174.962 176.870 -0.051 0.000 0.955 322 L CA -0.740 54.007 54.840 -0.155 0.000 0.886 322 L CB 1.256 43.208 42.059 -0.178 0.000 1.263 322 L HN 0.331 nan 8.230 nan 0.000 0.406 323 V N 2.013 122.037 119.914 0.184 0.000 2.581 323 V HA 0.734 4.854 4.120 -0.000 0.000 0.303 323 V C -0.650 175.600 176.094 0.261 0.000 1.041 323 V CA -0.655 61.802 62.300 0.261 0.000 0.907 323 V CB 1.496 33.562 31.823 0.404 0.000 0.994 323 V HN 0.794 nan 8.190 nan 0.000 0.442 324 F N 3.269 123.273 119.950 0.090 0.000 2.556 324 F HA 0.668 5.195 4.527 -0.000 0.000 0.314 324 F C -0.710 175.167 175.800 0.129 0.000 1.106 324 F CA -0.582 57.464 58.000 0.076 0.000 0.911 324 F CB 1.836 40.850 39.000 0.024 0.000 1.190 324 F HN 0.787 nan 8.300 nan 0.000 0.448 325 N N 4.185 122.486 118.700 -0.666 0.000 2.454 325 N HA 0.238 4.977 4.740 -0.000 0.000 0.291 325 N C -1.603 173.512 175.510 -0.658 0.000 1.079 325 N CA -0.557 52.181 53.050 -0.520 0.000 0.893 325 N CB 1.157 39.590 38.487 -0.090 0.000 1.512 325 N HN 0.735 nan 8.380 nan 0.000 0.497 326 D N 3.148 123.172 120.400 -0.626 0.000 2.670 326 D HA 0.053 4.693 4.640 -0.000 0.000 0.255 326 D C 1.452 177.600 176.300 -0.254 0.000 1.286 326 D CA -0.303 53.452 54.000 -0.408 0.000 0.830 326 D CB 0.095 40.688 40.800 -0.344 0.000 1.065 326 D HN 0.252 nan 8.370 nan 0.000 0.486 327 V N -1.858 117.987 119.914 -0.115 0.000 2.232 327 V HA 0.003 4.123 4.120 -0.000 0.000 0.239 327 V C 0.860 176.922 176.094 -0.053 0.000 1.040 327 V CA 1.183 63.472 62.300 -0.019 0.000 0.996 327 V CB -0.807 31.058 31.823 0.070 0.000 0.638 327 V HN 0.160 nan 8.190 nan 0.000 0.453 328 D N 0.815 121.187 120.400 -0.047 0.000 2.411 328 D HA 0.458 5.098 4.640 -0.000 0.000 0.225 328 D C 0.667 176.935 176.300 -0.053 0.000 1.156 328 D CA 1.187 55.160 54.000 -0.045 0.000 0.874 328 D CB 0.355 41.129 40.800 -0.044 0.000 1.034 328 D HN 0.829 nan 8.370 nan 0.000 0.502 329 G N 3.083 111.855 108.800 -0.048 0.000 2.528 329 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.262 329 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.262 329 G C -0.709 174.166 174.900 -0.041 0.000 1.200 329 G CA 0.122 45.205 45.100 -0.029 0.000 0.951 329 G HN 0.644 nan 8.290 nan 0.000 0.566 330 L N -0.820 120.408 121.223 0.008 0.000 2.528 330 L HA 0.632 4.972 4.340 -0.000 0.000 0.267 330 L C -1.029 175.907 176.870 0.111 0.000 0.961 330 L CA -0.751 54.099 54.840 0.017 0.000 0.866 330 L CB 2.146 44.264 42.059 0.098 0.000 1.248 330 L HN 0.792 nan 8.230 nan 0.000 0.404 331 Y N 2.587 122.830 120.300 -0.094 0.000 2.477 331 Y HA 0.771 5.321 4.550 -0.000 0.000 0.347 331 Y C -0.552 175.379 175.900 0.053 0.000 0.981 331 Y CA -0.583 57.511 58.100 -0.010 0.000 1.033 331 Y CB 2.262 40.703 38.460 -0.031 0.000 1.245 331 Y HN 0.559 nan 8.280 nan 0.000 0.455 332 T N 2.568 116.823 114.554 -0.500 0.000 2.912 332 T HA 0.477 4.827 4.350 -0.000 0.000 0.299 332 T C -2.059 172.361 174.700 -0.466 0.000 1.052 332 T CA -0.692 61.247 62.100 -0.269 0.000 0.996 332 T CB 1.643 70.509 68.868 -0.003 0.000 1.070 332 T HN 0.593 nan 8.240 nan 0.000 0.465 333 Y N 1.409 121.540 120.300 -0.281 0.000 2.391 333 Y HA 0.635 5.185 4.550 -0.000 0.000 0.341 333 Y C -0.855 175.104 175.900 0.098 0.000 0.965 333 Y CA -0.696 57.338 58.100 -0.109 0.000 1.067 333 Y CB 2.176 40.672 38.460 0.059 0.000 1.199 333 Y HN 0.952 nan 8.280 nan 0.000 0.450 334 T N 7.872 122.152 114.554 -0.457 0.000 2.829 334 T HA 0.694 5.043 4.350 -0.000 0.000 0.280 334 T C -1.179 173.237 174.700 -0.474 0.000 0.999 334 T CA -0.368 61.518 62.100 -0.357 0.000 0.983 334 T CB 0.842 69.578 68.868 -0.221 0.000 0.968 334 T HN 0.534 nan 8.240 nan 0.000 0.446 335 F N -0.383 119.324 119.950 -0.405 0.000 2.985 335 F HA 0.719 5.246 4.527 -0.000 0.000 0.322 335 F C -1.067 174.667 175.800 -0.109 0.000 1.187 335 F CA -1.339 56.477 58.000 -0.306 0.000 0.910 335 F CB 1.509 40.294 39.000 -0.359 0.000 1.411 335 F HN 0.443 nan 8.300 nan 0.000 0.492 336 E N 1.489 121.794 120.200 0.175 0.000 2.256 336 E HA 0.587 4.937 4.350 -0.000 0.000 0.243 336 E C -0.890 175.817 176.600 0.179 0.000 0.925 336 E CA -0.940 55.489 56.400 0.047 0.000 0.748 336 E CB 1.209 30.942 29.700 0.056 0.000 1.206 336 E HN 0.958 nan 8.360 nan 0.000 0.428 337 A N 4.858 127.703 122.820 0.042 0.000 2.545 337 A HA 0.025 4.345 4.320 -0.000 0.000 0.253 337 A C 0.319 177.959 177.584 0.093 0.000 1.074 337 A CA 0.001 52.141 52.037 0.171 0.000 0.760 337 A CB 0.192 19.213 19.000 0.034 0.000 1.005 337 A HN 0.603 nan 8.150 nan 0.000 0.506 338 E N 1.523 121.782 120.200 0.098 0.000 2.392 338 E HA 0.009 4.358 4.350 -0.000 0.000 0.264 338 E C 0.312 176.932 176.600 0.033 0.000 1.024 338 E CA -0.075 56.357 56.400 0.053 0.000 0.903 338 E CB 0.674 30.399 29.700 0.042 0.000 0.963 338 E HN 0.614 nan 8.360 nan 0.000 0.432 339 R N 3.551 124.066 120.500 0.024 0.000 2.325 339 R HA 0.043 4.383 4.340 -0.000 0.000 0.323 339 R C -0.242 176.065 176.300 0.013 0.000 1.177 339 R CA -0.293 55.817 56.100 0.017 0.000 1.018 339 R CB 0.036 30.346 30.300 0.017 0.000 1.070 339 R HN 0.279 nan 8.270 nan 0.000 0.495 340 K N 2.963 123.368 120.400 0.009 0.000 2.550 340 K HA -0.137 4.182 4.320 -0.000 0.000 0.280 340 K C 0.622 177.222 176.600 -0.000 0.000 0.987 340 K CA 0.680 56.968 56.287 0.003 0.000 1.048 340 K CB 0.568 33.067 32.500 -0.001 0.000 0.879 340 K HN 0.641 nan 8.250 nan 0.000 0.491 341 E N 1.673 121.872 120.200 -0.003 0.000 2.299 341 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 341 E C 0.546 177.135 176.600 -0.017 0.000 0.998 341 E CA 0.767 57.163 56.400 -0.006 0.000 0.851 341 E CB -0.056 29.642 29.700 -0.004 0.000 0.795 341 E HN 0.651 nan 8.360 nan 0.000 0.492 342 N N 0.750 119.437 118.700 -0.021 0.000 2.295 342 N HA 0.081 4.820 4.740 -0.000 0.000 0.221 342 N C 0.004 175.489 175.510 -0.043 0.000 1.129 342 N CA -0.475 52.553 53.050 -0.037 0.000 0.836 342 N CB 0.174 38.641 38.487 -0.033 0.000 1.040 342 N HN -0.075 nan 8.380 nan 0.000 0.494 343 C N 3.100 122.382 119.300 -0.030 0.000 2.651 343 C HA 0.148 4.608 4.460 -0.000 0.000 0.410 343 C C -0.375 174.593 174.990 -0.037 0.000 1.372 343 C CA -1.541 57.462 59.018 -0.025 0.000 1.707 343 C CB 0.335 28.069 27.740 -0.011 0.000 2.501 343 C HN 0.457 nan 8.230 nan 0.000 0.598 344 P HA -0.054 nan 4.420 nan 0.000 0.225 344 P C 1.028 178.327 177.300 -0.002 0.000 1.148 344 P CA 1.925 65.006 63.100 -0.032 0.000 0.779 344 P CB 0.134 31.833 31.700 -0.002 0.000 0.780 345 A N 0.822 123.640 122.820 -0.004 0.000 1.878 345 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 345 A C 2.053 179.630 177.584 -0.012 0.000 1.310 345 A CA 1.355 53.388 52.037 -0.007 0.000 0.612 345 A CB -1.206 17.790 19.000 -0.005 0.000 0.989 345 A HN 0.408 nan 8.150 nan 0.000 0.472 346 C N 0.025 119.321 119.300 -0.005 0.000 2.319 346 C HA 0.612 5.072 4.460 -0.000 0.000 0.350 346 C C 0.779 175.770 174.990 0.001 0.000 1.326 346 C CA -0.378 58.645 59.018 0.008 0.000 1.737 346 C CB -2.135 25.617 27.740 0.020 0.000 1.988 346 C HN 0.373 nan 8.230 nan 0.000 0.582 347 S N 0.305 115.988 115.700 -0.028 0.000 2.519 347 S HA 0.382 4.852 4.470 -0.000 0.000 0.309 347 S C 0.896 175.439 174.600 -0.095 0.000 1.100 347 S CA -0.292 57.877 58.200 -0.052 0.000 1.059 347 S CB 1.072 64.244 63.200 -0.046 0.000 1.008 347 S HN 0.501 nan 8.310 nan 0.000 0.478 348 Q N 3.169 122.878 119.800 -0.152 0.000 1.921 348 Q HA 0.003 4.343 4.340 -0.000 0.000 0.208 348 Q C 0.546 176.473 176.000 -0.123 0.000 0.994 348 Q CA 1.368 57.047 55.803 -0.208 0.000 0.857 348 Q CB -0.804 27.764 28.738 -0.284 0.000 0.925 348 Q HN 0.779 nan 8.270 nan 0.000 0.421 349 L N 4.009 125.176 121.223 -0.094 0.000 2.593 349 L HA -0.008 4.332 4.340 -0.000 0.000 0.287 349 L C -1.651 175.183 176.870 -0.060 0.000 1.243 349 L CA -0.964 53.840 54.840 -0.061 0.000 0.890 349 L CB -0.827 41.206 42.059 -0.044 0.000 1.134 349 L HN 0.172 nan 8.230 nan 0.000 0.502 350 P HA -0.067 nan 4.420 nan 0.000 0.272 350 P C -0.777 176.439 177.300 -0.140 0.000 1.248 350 P CA -0.401 62.673 63.100 -0.043 0.000 0.799 350 P CB 0.500 32.210 31.700 0.017 0.000 0.997 351 Q N 1.132 120.742 119.800 -0.318 0.000 2.369 351 Q HA 0.120 4.459 4.340 -0.000 0.000 0.247 351 Q C -0.389 175.372 176.000 -0.398 0.000 1.083 351 Q CA 0.027 55.457 55.803 -0.622 0.000 0.905 351 Q CB -0.887 26.811 28.738 -1.734 0.000 1.305 351 Q HN 0.199 nan 8.270 nan 0.000 0.465 352 N N 4.491 123.075 118.700 -0.192 0.000 2.438 352 N HA 0.041 4.781 4.740 -0.000 0.000 0.267 352 N C -0.619 174.852 175.510 -0.065 0.000 1.222 352 N CA 0.249 53.247 53.050 -0.087 0.000 0.930 352 N CB 0.485 38.989 38.487 0.027 0.000 1.083 352 N HN 0.455 nan 8.380 nan 0.000 0.476 353 I N 2.031 122.576 120.570 -0.043 0.000 2.648 353 I HA 0.164 4.334 4.170 -0.000 0.000 0.304 353 I C -0.233 175.874 176.117 -0.016 0.000 1.009 353 I CA -0.591 60.716 61.300 0.011 0.000 1.114 353 I CB 1.601 39.733 38.000 0.221 0.000 1.293 353 I HN 0.213 nan 8.210 nan 0.000 0.449 354 Q N 5.955 125.650 119.800 -0.176 0.000 2.357 354 Q HA 0.543 4.883 4.340 -0.000 0.000 0.266 354 Q C -1.608 174.063 176.000 -0.547 0.000 1.021 354 Q CA -0.199 55.456 55.803 -0.247 0.000 0.784 354 Q CB 1.768 30.345 28.738 -0.269 0.000 1.243 354 Q HN 0.400 nan 8.270 nan 0.000 0.465 355 F N -0.098 119.753 119.950 -0.164 0.000 2.628 355 F HA 0.303 4.830 4.527 -0.000 0.000 0.309 355 F C 0.384 176.136 175.800 -0.080 0.000 1.108 355 F CA -0.829 57.082 58.000 -0.147 0.000 0.971 355 F CB 1.766 40.651 39.000 -0.192 0.000 1.279 355 F HN 0.315 nan 8.300 nan 0.000 0.441 356 S N 1.445 117.294 115.700 0.248 0.000 2.614 356 S HA 0.363 4.833 4.470 -0.000 0.000 0.265 356 S C -2.294 172.576 174.600 0.450 0.000 1.303 356 S CA -1.103 57.299 58.200 0.337 0.000 1.000 356 S CB 1.405 64.724 63.200 0.198 0.000 0.935 356 S HN 0.380 nan 8.310 nan 0.000 0.551 357 P HA -0.044 nan 4.420 nan 0.000 0.222 357 P C 1.436 178.867 177.300 0.219 0.000 1.147 357 P CA 1.108 64.448 63.100 0.400 0.000 0.790 357 P CB -0.157 31.602 31.700 0.099 0.000 0.780 358 S N -1.054 114.749 115.700 0.171 0.000 2.489 358 S HA 0.103 4.572 4.470 -0.000 0.000 0.228 358 S C 1.260 175.927 174.600 0.112 0.000 0.995 358 S CA 0.086 58.354 58.200 0.112 0.000 0.934 358 S CB -1.049 62.205 63.200 0.090 0.000 0.771 358 S HN 0.105 nan 8.310 nan 0.000 0.522 359 A N 3.162 126.073 122.820 0.152 0.000 2.513 359 A HA 0.237 4.557 4.320 -0.000 0.000 0.274 359 A C 0.501 178.111 177.584 0.044 0.000 1.115 359 A CA -0.462 51.657 52.037 0.137 0.000 0.792 359 A CB -0.457 18.676 19.000 0.222 0.000 1.053 359 A HN 0.669 nan 8.150 nan 0.000 0.515 360 K N 3.026 123.446 120.400 0.034 0.000 2.401 360 K HA 0.201 4.521 4.320 -0.000 0.000 0.278 360 K C 0.763 177.334 176.600 -0.048 0.000 1.018 360 K CA -0.635 55.650 56.287 -0.003 0.000 0.981 360 K CB 0.541 33.045 32.500 0.006 0.000 0.933 360 K HN 0.393 nan 8.250 nan 0.000 0.477 361 L N 2.164 123.343 121.223 -0.073 0.000 2.149 361 L HA -0.354 3.986 4.340 -0.000 0.000 0.223 361 L C 2.232 179.051 176.870 -0.084 0.000 1.089 361 L CA 1.987 56.767 54.840 -0.101 0.000 0.800 361 L CB -0.413 41.579 42.059 -0.112 0.000 0.897 361 L HN 0.747 nan 8.230 nan 0.000 0.443 362 Q N -0.907 118.864 119.800 -0.048 0.000 2.308 362 Q HA -0.272 4.067 4.340 -0.000 0.000 0.209 362 Q C 2.172 178.187 176.000 0.025 0.000 0.985 362 Q CA 1.652 57.455 55.803 -0.001 0.000 0.881 362 Q CB -0.202 28.541 28.738 0.009 0.000 0.917 362 Q HN 0.628 nan 8.270 nan 0.000 0.443 363 E N -0.447 119.752 120.200 -0.002 0.000 2.204 363 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 363 E C 1.806 178.364 176.600 -0.069 0.000 0.990 363 E CA 1.059 57.504 56.400 0.075 0.000 0.821 363 E CB 0.314 30.071 29.700 0.094 0.000 0.750 363 E HN 0.246 nan 8.360 nan 0.000 0.477 364 V N -0.775 118.958 119.914 -0.301 0.000 2.672 364 V HA 0.007 4.127 4.120 -0.000 0.000 0.242 364 V C 2.132 178.235 176.094 0.015 0.000 1.059 364 V CA 0.531 62.642 62.300 -0.315 0.000 1.081 364 V CB -0.564 30.985 31.823 -0.457 0.000 0.752 364 V HN 0.151 nan 8.190 nan 0.000 0.472 365 L N 1.052 122.280 121.223 0.008 0.000 2.042 365 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 365 L C 2.091 179.005 176.870 0.074 0.000 1.076 365 L CA 2.171 57.045 54.840 0.057 0.000 0.749 365 L CB -0.739 41.388 42.059 0.113 0.000 0.893 365 L HN 0.299 nan 8.230 nan 0.000 0.432 366 D N -2.067 118.394 120.400 0.102 0.000 2.317 366 D HA -0.185 4.455 4.640 -0.000 0.000 0.211 366 D C 1.778 178.166 176.300 0.147 0.000 0.966 366 D CA 0.863 54.928 54.000 0.107 0.000 0.876 366 D CB 0.046 40.910 40.800 0.107 0.000 0.927 366 D HN 0.498 nan 8.370 nan 0.000 0.519 367 Y N 1.257 121.629 120.300 0.120 0.000 2.395 367 Y HA 0.014 4.564 4.550 -0.000 0.000 0.293 367 Y C 1.910 177.898 175.900 0.146 0.000 1.123 367 Y CA 0.845 59.050 58.100 0.174 0.000 1.227 367 Y CB -0.245 38.414 38.460 0.332 0.000 1.012 367 Y HN -0.138 nan 8.280 nan 0.000 0.552 368 L N -0.938 120.220 121.223 -0.109 0.000 2.270 368 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 368 L C 2.011 178.807 176.870 -0.124 0.000 1.104 368 L CA 1.401 56.137 54.840 -0.172 0.000 0.804 368 L CB -0.365 41.658 42.059 -0.060 0.000 0.937 368 L HN 0.164 nan 8.230 nan 0.000 0.450 369 T N -1.134 113.383 114.554 -0.063 0.000 2.976 369 T HA 0.017 4.366 4.350 -0.000 0.000 0.257 369 T C 1.506 176.184 174.700 -0.036 0.000 1.051 369 T CA 0.716 62.793 62.100 -0.038 0.000 1.141 369 T CB 0.022 68.886 68.868 -0.007 0.000 0.881 369 T HN 0.248 nan 8.240 nan 0.000 0.461 370 N N 1.138 119.821 118.700 -0.028 0.000 2.325 370 N HA 0.093 4.833 4.740 -0.000 0.000 0.182 370 N C 0.673 176.166 175.510 -0.028 0.000 1.088 370 N CA 0.083 53.128 53.050 -0.009 0.000 0.879 370 N CB 0.154 38.659 38.487 0.031 0.000 0.983 370 N HN 0.190 nan 8.380 nan 0.000 0.471 371 S N 1.142 116.776 115.700 -0.109 0.000 2.507 371 S HA 0.230 4.700 4.470 -0.000 0.000 0.299 371 S C 1.395 175.955 174.600 -0.067 0.000 1.214 371 S CA -0.325 57.803 58.200 -0.121 0.000 1.137 371 S CB 0.336 63.292 63.200 -0.407 0.000 1.009 371 S HN 0.336 nan 8.310 nan 0.000 0.512 372 A N 4.580 127.392 122.820 -0.013 0.000 2.139 372 A HA -0.074 4.245 4.320 -0.000 0.000 0.221 372 A C 2.438 180.023 177.584 0.001 0.000 1.159 372 A CA 1.942 53.980 52.037 0.002 0.000 0.662 372 A CB -0.949 18.061 19.000 0.017 0.000 0.796 372 A HN 0.927 nan 8.150 nan 0.000 0.463 373 S N -0.659 115.036 115.700 -0.009 0.000 2.387 373 S HA -0.007 4.462 4.470 -0.000 0.000 0.226 373 S C 1.072 175.665 174.600 -0.013 0.000 1.026 373 S CA 1.380 59.577 58.200 -0.004 0.000 0.972 373 S CB -0.265 62.939 63.200 0.007 0.000 0.814 373 S HN 0.942 nan 8.310 nan 0.000 0.477 374 L N 1.189 122.386 121.223 -0.044 0.000 3.393 374 L HA 0.456 4.796 4.340 -0.000 0.000 0.319 374 L C -0.135 176.713 176.870 -0.035 0.000 1.309 374 L CA -0.728 54.097 54.840 -0.026 0.000 0.962 374 L CB -0.450 41.604 42.059 -0.008 0.000 1.391 374 L HN 0.166 nan 8.230 nan 0.000 0.607 375 Q N 0.869 120.648 119.800 -0.034 0.000 2.557 375 Q HA 0.112 4.452 4.340 -0.000 0.000 0.316 375 Q C -0.603 175.387 176.000 -0.017 0.000 1.130 375 Q CA 0.981 56.766 55.803 -0.030 0.000 1.065 375 Q CB -0.116 28.617 28.738 -0.008 0.000 1.014 375 Q HN 0.573 nan 8.270 nan 0.000 0.397 376 M N 2.470 122.053 119.600 -0.029 0.000 2.472 376 M HA 0.219 4.699 4.480 -0.000 0.000 0.331 376 M C 0.708 176.993 176.300 -0.026 0.000 1.170 376 M CA -0.850 54.437 55.300 -0.022 0.000 1.009 376 M CB 1.864 34.446 32.600 -0.029 0.000 1.672 376 M HN 0.544 nan 8.290 nan 0.000 0.453 377 K N 1.488 121.874 120.400 -0.022 0.000 1.973 377 K HA 0.006 4.326 4.320 -0.000 0.000 0.210 377 K C 0.554 177.133 176.600 -0.036 0.000 1.045 377 K CA 1.470 57.740 56.287 -0.027 0.000 0.937 377 K CB 0.090 32.576 32.500 -0.024 0.000 0.721 377 K HN 0.529 nan 8.250 nan 0.000 0.438 378 S N 0.964 116.635 115.700 -0.048 0.000 2.356 378 S HA 0.447 4.917 4.470 -0.000 0.000 0.171 378 S C -2.815 171.723 174.600 -0.103 0.000 1.399 378 S CA -1.621 56.535 58.200 -0.073 0.000 1.225 378 S CB 0.526 63.683 63.200 -0.072 0.000 1.271 378 S HN 0.053 nan 8.310 nan 0.000 0.427 379 P HA 0.469 nan 4.420 nan 0.000 0.274 379 P C -1.116 176.058 177.300 -0.209 0.000 1.264 379 P CA -0.220 62.797 63.100 -0.138 0.000 0.795 379 P CB 0.466 32.089 31.700 -0.128 0.000 1.064 380 A N 0.516 123.215 122.820 -0.203 0.000 2.579 380 A HA 0.456 4.776 4.320 -0.000 0.000 0.288 380 A C -0.593 176.888 177.584 -0.171 0.000 1.079 380 A CA -0.444 51.455 52.037 -0.230 0.000 0.889 380 A CB -0.253 18.631 19.000 -0.193 0.000 1.439 380 A HN 0.327 nan 8.150 nan 0.000 0.399 381 I N 1.663 122.143 120.570 -0.149 0.000 2.764 381 I HA 0.654 4.824 4.170 -0.000 0.000 0.294 381 I C 0.506 176.576 176.117 -0.080 0.000 1.045 381 I CA -0.110 61.113 61.300 -0.128 0.000 1.340 381 I CB 1.659 39.596 38.000 -0.106 0.000 1.436 381 I HN 0.657 nan 8.210 nan 0.000 0.567 382 T N 1.459 115.965 114.554 -0.080 0.000 3.193 382 T HA 0.774 5.124 4.350 -0.000 0.000 0.332 382 T C -0.692 173.983 174.700 -0.041 0.000 1.208 382 T CA -0.832 61.239 62.100 -0.047 0.000 1.080 382 T CB 1.549 70.391 68.868 -0.042 0.000 1.180 382 T HN 0.858 nan 8.240 nan 0.000 0.469 383 A N 1.341 124.147 122.820 -0.023 0.000 2.475 383 A HA 0.938 5.258 4.320 -0.000 0.000 0.281 383 A C -0.269 177.313 177.584 -0.003 0.000 1.263 383 A CA -1.031 50.998 52.037 -0.014 0.000 0.776 383 A CB 1.178 20.172 19.000 -0.011 0.000 1.347 383 A HN 0.776 nan 8.150 nan 0.000 0.443 384 T N 2.057 116.614 114.554 0.005 0.000 3.149 384 T HA 0.315 4.664 4.350 -0.000 0.000 0.373 384 T C 1.232 175.940 174.700 0.014 0.000 1.364 384 T CA -0.218 61.887 62.100 0.009 0.000 1.110 384 T CB -0.183 68.692 68.868 0.012 0.000 1.127 384 T HN 0.457 nan 8.240 nan 0.000 0.576 385 L N 1.562 122.792 121.223 0.012 0.000 2.043 385 L HA 0.009 4.348 4.340 -0.000 0.000 0.212 385 L C 1.488 178.369 176.870 0.017 0.000 1.075 385 L CA 1.568 56.418 54.840 0.016 0.000 0.752 385 L CB -0.248 41.818 42.059 0.013 0.000 0.891 385 L HN 0.757 nan 8.230 nan 0.000 0.432 386 E N -2.789 117.420 120.200 0.014 0.000 2.389 386 E HA 0.414 4.764 4.350 -0.000 0.000 0.281 386 E C 0.585 177.192 176.600 0.012 0.000 1.111 386 E CA -0.042 56.367 56.400 0.014 0.000 0.869 386 E CB -0.231 29.476 29.700 0.013 0.000 1.259 386 E HN 0.123 nan 8.360 nan 0.000 0.434 387 G N 1.045 109.852 108.800 0.011 0.000 3.332 387 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.364 387 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.364 387 G C 0.889 175.794 174.900 0.009 0.000 2.093 387 G CA 2.192 47.297 45.100 0.010 0.000 2.362 387 G HN 1.486 nan 8.290 nan 0.000 0.918 388 K N 0.523 120.928 120.400 0.008 0.000 2.156 388 K HA 0.445 4.764 4.320 -0.000 0.000 0.271 388 K C -0.640 175.964 176.600 0.007 0.000 0.995 388 K CA -0.691 55.600 56.287 0.007 0.000 0.890 388 K CB 1.211 33.715 32.500 0.006 0.000 1.073 388 K HN 0.288 nan 8.250 nan 0.000 0.454 389 N N 2.721 121.424 118.700 0.005 0.000 2.405 389 N HA 0.042 4.782 4.740 -0.000 0.000 0.260 389 N C -0.721 174.791 175.510 0.003 0.000 1.152 389 N CA -0.328 52.724 53.050 0.003 0.000 0.948 389 N CB 0.753 39.241 38.487 0.001 0.000 1.111 389 N HN 0.370 nan 8.380 nan 0.000 0.485 390 R N 1.161 121.663 120.500 0.003 0.000 2.598 390 R HA 0.260 4.600 4.340 -0.000 0.000 0.279 390 R C -0.468 175.834 176.300 0.004 0.000 0.984 390 R CA -0.453 55.650 56.100 0.005 0.000 0.999 390 R CB 1.019 31.323 30.300 0.008 0.000 1.114 390 R HN 0.311 nan 8.270 nan 0.000 0.493 391 T N 4.901 119.460 114.554 0.009 0.000 3.688 391 T HA 0.125 4.475 4.350 -0.000 0.000 0.307 391 T C 1.599 176.320 174.700 0.035 0.000 1.382 391 T CA -0.117 61.990 62.100 0.012 0.000 1.136 391 T CB -0.087 68.788 68.868 0.013 0.000 1.207 391 T HN 0.542 nan 8.240 nan 0.000 0.854 392 L N 1.744 122.983 121.223 0.027 0.000 2.030 392 L HA -0.173 4.167 4.340 -0.000 0.000 0.222 392 L C 0.461 177.410 176.870 0.131 0.000 1.082 392 L CA 1.664 56.531 54.840 0.045 0.000 0.785 392 L CB -0.119 41.949 42.059 0.016 0.000 0.895 392 L HN 0.579 nan 8.230 nan 0.000 0.439 393 Y N -1.651 118.619 120.300 -0.051 0.000 2.409 393 Y HA 0.519 5.069 4.550 -0.000 0.000 0.321 393 Y C -1.512 174.359 175.900 -0.048 0.000 1.209 393 Y CA -1.800 56.271 58.100 -0.048 0.000 1.086 393 Y CB 0.995 39.424 38.460 -0.053 0.000 1.320 393 Y HN -0.163 nan 8.280 nan 0.000 0.440 394 L N 4.755 125.756 121.223 -0.370 0.000 2.434 394 L HA 0.562 4.902 4.340 -0.000 0.000 0.260 394 L C -0.152 176.443 176.870 -0.458 0.000 0.983 394 L CA -0.045 54.544 54.840 -0.418 0.000 0.820 394 L CB 2.394 44.358 42.059 -0.158 0.000 1.361 394 L HN 0.805 nan 8.230 nan 0.000 0.410 395 Q N 0.029 119.605 119.800 -0.373 0.000 2.288 395 Q HA 0.052 4.391 4.340 -0.000 0.000 0.256 395 Q C 1.196 177.126 176.000 -0.117 0.000 0.835 395 Q CA 0.796 56.463 55.803 -0.227 0.000 0.958 395 Q CB 0.533 29.124 28.738 -0.246 0.000 1.125 395 Q HN 0.910 nan 8.270 nan 0.000 0.513 396 S N -0.744 114.888 115.700 -0.113 0.000 2.440 396 S HA -0.030 4.440 4.470 -0.000 0.000 0.238 396 S C 0.617 175.188 174.600 -0.048 0.000 1.010 396 S CA 0.441 58.599 58.200 -0.070 0.000 0.972 396 S CB 0.021 63.184 63.200 -0.061 0.000 0.774 396 S HN 0.115 nan 8.310 nan 0.000 0.501 397 V N 2.513 122.401 119.914 -0.043 0.000 2.482 397 V HA 0.293 4.412 4.120 -0.000 0.000 0.295 397 V C 1.384 177.472 176.094 -0.010 0.000 1.026 397 V CA -0.359 61.926 62.300 -0.024 0.000 0.856 397 V CB 1.143 32.954 31.823 -0.020 0.000 1.001 397 V HN 0.485 nan 8.190 nan 0.000 0.424 398 T N 0.372 114.923 114.554 -0.005 0.000 2.751 398 T HA -0.285 4.065 4.350 -0.000 0.000 0.268 398 T C 2.018 176.727 174.700 0.014 0.000 1.045 398 T CA 2.212 64.316 62.100 0.007 0.000 1.142 398 T CB -0.137 68.734 68.868 0.004 0.000 0.851 398 T HN 0.637 nan 8.240 nan 0.000 0.474 399 S N 1.509 117.213 115.700 0.007 0.000 2.363 399 S HA -0.092 4.378 4.470 -0.000 0.000 0.218 399 S C 1.843 176.454 174.600 0.019 0.000 1.035 399 S CA 1.462 59.668 58.200 0.010 0.000 1.043 399 S CB -0.543 62.659 63.200 0.004 0.000 0.986 399 S HN 0.479 nan 8.310 nan 0.000 0.423 400 I N 2.039 122.620 120.570 0.019 0.000 2.676 400 I HA 0.012 4.182 4.170 -0.000 0.000 0.259 400 I C 2.336 178.496 176.117 0.072 0.000 1.194 400 I CA 1.087 62.407 61.300 0.033 0.000 1.473 400 I CB -0.783 37.228 38.000 0.018 0.000 1.096 400 I HN 0.404 nan 8.210 nan 0.000 0.443 401 E N 1.673 121.918 120.200 0.075 0.000 2.070 401 E HA -0.266 4.083 4.350 -0.000 0.000 0.197 401 E C 1.936 178.617 176.600 0.134 0.000 1.004 401 E CA 1.982 58.474 56.400 0.154 0.000 0.805 401 E CB -0.157 29.607 29.700 0.106 0.000 0.744 401 E HN 0.592 nan 8.360 nan 0.000 0.451 402 E N -0.076 120.166 120.200 0.069 0.000 2.028 402 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 402 E C 2.201 178.819 176.600 0.030 0.000 0.988 402 E CA 0.901 57.324 56.400 0.039 0.000 0.799 402 E CB -0.231 29.484 29.700 0.025 0.000 0.755 402 E HN 0.165 nan 8.360 nan 0.000 0.447 403 R N 0.442 120.962 120.500 0.033 0.000 2.397 403 R HA -0.085 4.255 4.340 -0.000 0.000 0.213 403 R C 1.368 177.685 176.300 0.028 0.000 1.102 403 R CA 1.508 57.623 56.100 0.025 0.000 1.040 403 R CB -0.182 30.132 30.300 0.024 0.000 0.844 403 R HN 0.355 nan 8.270 nan 0.000 0.478 404 T N -5.538 109.039 114.554 0.038 0.000 3.151 404 T HA 0.068 4.418 4.350 -0.000 0.000 0.257 404 T C 1.483 176.141 174.700 -0.070 0.000 0.872 404 T CA -0.475 61.640 62.100 0.025 0.000 0.873 404 T CB -0.140 68.795 68.868 0.113 0.000 1.272 404 T HN 0.043 nan 8.240 nan 0.000 0.543 405 R N 2.215 122.663 120.500 -0.088 0.000 2.191 405 R HA -0.163 4.177 4.340 -0.000 0.000 0.248 405 R C -1.061 175.100 176.300 -0.233 0.000 1.127 405 R CA 2.803 58.759 56.100 -0.241 0.000 0.943 405 R CB -1.590 28.645 30.300 -0.108 0.000 0.891 405 R HN 0.303 nan 8.270 nan 0.000 0.439 406 P HA -0.155 nan 4.420 nan 0.000 0.219 406 P C 0.140 177.369 177.300 -0.119 0.000 1.149 406 P CA 1.902 64.942 63.100 -0.100 0.000 0.835 406 P CB -0.288 31.376 31.700 -0.060 0.000 0.778 407 N N -1.343 117.270 118.700 -0.144 0.000 2.519 407 N HA -0.082 4.658 4.740 -0.000 0.000 0.186 407 N C 1.389 176.795 175.510 -0.173 0.000 1.062 407 N CA 0.592 53.562 53.050 -0.133 0.000 0.910 407 N CB -0.876 37.543 38.487 -0.114 0.000 0.958 407 N HN 0.218 nan 8.380 nan 0.000 0.445 408 L N -0.237 120.837 121.223 -0.248 0.000 2.265 408 L HA -0.106 4.233 4.340 -0.000 0.000 0.215 408 L C 1.677 178.474 176.870 -0.121 0.000 1.117 408 L CA 0.973 55.672 54.840 -0.234 0.000 0.782 408 L CB -0.233 41.663 42.059 -0.272 0.000 0.914 408 L HN 0.291 nan 8.230 nan 0.000 0.441 409 S N -2.090 113.554 115.700 -0.095 0.000 2.514 409 S HA 0.122 4.592 4.470 -0.000 0.000 0.223 409 S C 1.081 175.658 174.600 -0.038 0.000 1.046 409 S CA -0.070 58.098 58.200 -0.053 0.000 0.914 409 S CB -0.216 62.958 63.200 -0.044 0.000 0.807 409 S HN 0.232 nan 8.310 nan 0.000 0.497 410 K N 3.100 123.473 120.400 -0.046 0.000 2.379 410 K HA 0.491 4.810 4.320 -0.000 0.000 0.284 410 K C 0.668 177.257 176.600 -0.018 0.000 1.044 410 K CA 0.141 56.412 56.287 -0.027 0.000 0.974 410 K CB -0.857 31.625 32.500 -0.030 0.000 0.962 410 K HN 0.533 nan 8.250 nan 0.000 0.474 411 T N -0.661 113.896 114.554 0.005 0.000 2.750 411 T HA 0.126 4.476 4.350 -0.000 0.000 0.351 411 T C 1.341 176.065 174.700 0.039 0.000 1.082 411 T CA -0.363 61.753 62.100 0.027 0.000 1.022 411 T CB 0.259 69.159 68.868 0.054 0.000 1.249 411 T HN 0.327 nan 8.240 nan 0.000 0.520 412 L N -0.457 120.819 121.223 0.090 0.000 2.291 412 L HA 0.104 4.443 4.340 -0.000 0.000 0.214 412 L C 2.323 179.285 176.870 0.154 0.000 1.120 412 L CA 1.492 56.418 54.840 0.143 0.000 0.799 412 L CB -0.805 41.431 42.059 0.295 0.000 0.925 412 L HN 0.686 nan 8.230 nan 0.000 0.446 413 K N -0.605 119.861 120.400 0.110 0.000 2.355 413 K HA 0.005 4.325 4.320 -0.000 0.000 0.198 413 K C 1.755 178.376 176.600 0.035 0.000 1.039 413 K CA 0.237 56.561 56.287 0.061 0.000 1.075 413 K CB 0.315 32.831 32.500 0.028 0.000 0.870 413 K HN -0.111 nan 8.250 nan 0.000 0.540 414 E N 0.129 120.348 120.200 0.032 0.000 2.299 414 E HA 0.071 4.421 4.350 -0.000 0.000 0.193 414 E C 0.613 177.220 176.600 0.011 0.000 0.998 414 E CA 0.644 57.053 56.400 0.015 0.000 0.851 414 E CB 0.353 30.057 29.700 0.008 0.000 0.795 414 E HN 0.292 nan 8.360 nan 0.000 0.492 415 L N -0.805 120.429 121.223 0.018 0.000 2.857 415 L HA 0.325 4.665 4.340 -0.000 0.000 0.249 415 L C 0.877 177.761 176.870 0.024 0.000 1.172 415 L CA 0.167 55.014 54.840 0.013 0.000 0.980 415 L CB 0.424 42.485 42.059 0.003 0.000 1.299 415 L HN 0.074 nan 8.230 nan 0.000 0.535 416 G N 1.558 110.378 108.800 0.033 0.000 2.314 416 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.292 416 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.292 416 G C -0.189 174.748 174.900 0.061 0.000 1.059 416 G CA -0.250 44.873 45.100 0.038 0.000 0.982 416 G HN 0.124 nan 8.290 nan 0.000 0.505 417 L N 0.922 122.206 121.223 0.101 0.000 2.262 417 L HA 0.534 4.873 4.340 -0.000 0.000 0.288 417 L C 1.128 178.157 176.870 0.265 0.000 1.035 417 L CA -0.688 54.244 54.840 0.153 0.000 0.820 417 L CB 0.804 42.950 42.059 0.145 0.000 1.204 417 L HN 0.374 nan 8.230 nan 0.000 0.424 418 V N 0.538 120.575 119.914 0.205 0.000 2.997 418 V HA 0.464 4.583 4.120 -0.000 0.000 0.311 418 V C 0.411 176.749 176.094 0.407 0.000 1.066 418 V CA -0.869 61.553 62.300 0.204 0.000 1.039 418 V CB 2.063 33.946 31.823 0.100 0.000 1.081 418 V HN 0.740 nan 8.190 nan 0.000 0.467 419 D N 0.988 121.664 120.400 0.461 0.000 2.371 419 D HA 0.352 4.992 4.640 -0.000 0.000 0.242 419 D C 1.271 177.737 176.300 0.277 0.000 1.218 419 D CA 1.226 55.586 54.000 0.600 0.000 0.945 419 D CB 1.430 42.539 40.800 0.515 0.000 1.137 419 D HN 1.385 nan 8.370 nan 0.000 0.464 420 G N 1.193 110.130 108.800 0.229 0.000 2.328 420 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.256 420 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.256 420 G C 0.530 175.469 174.900 0.065 0.000 1.014 420 G CA 0.629 45.818 45.100 0.147 0.000 0.620 420 G HN 0.630 nan 8.290 nan 0.000 0.530 421 Q N 0.886 120.728 119.800 0.071 0.000 2.394 421 Q HA 0.341 4.681 4.340 -0.000 0.000 0.303 421 Q C 0.515 176.515 176.000 -0.000 0.000 1.117 421 Q CA 0.981 56.807 55.803 0.038 0.000 0.966 421 Q CB 0.449 29.216 28.738 0.047 0.000 1.275 421 Q HN 0.661 nan 8.270 nan 0.000 0.429 422 E N 1.152 121.357 120.200 0.009 0.000 2.259 422 E HA 0.617 4.967 4.350 -0.000 0.000 0.257 422 E C -1.355 175.253 176.600 0.013 0.000 0.998 422 E CA -0.630 55.779 56.400 0.014 0.000 0.866 422 E CB 0.953 30.666 29.700 0.022 0.000 1.220 422 E HN 0.414 nan 8.360 nan 0.000 0.415 423 L N 1.287 122.531 121.223 0.035 0.000 2.493 423 L HA 0.559 4.899 4.340 -0.000 0.000 0.265 423 L C -1.215 175.627 176.870 -0.046 0.000 0.954 423 L CA -0.770 54.057 54.840 -0.022 0.000 0.844 423 L CB 2.115 44.138 42.059 -0.061 0.000 1.302 423 L HN 0.596 nan 8.230 nan 0.000 0.405 424 A N 3.456 126.227 122.820 -0.081 0.000 2.271 424 A HA 0.799 5.119 4.320 -0.000 0.000 0.317 424 A C -0.785 176.705 177.584 -0.156 0.000 1.245 424 A CA -0.455 51.532 52.037 -0.082 0.000 0.857 424 A CB 1.086 20.059 19.000 -0.044 0.000 1.175 424 A HN 0.366 nan 8.150 nan 0.000 0.512 425 V N 1.821 121.618 119.914 -0.195 0.000 2.495 425 V HA 0.749 4.869 4.120 -0.000 0.000 0.298 425 V C 0.352 176.374 176.094 -0.121 0.000 1.031 425 V CA -0.253 61.910 62.300 -0.229 0.000 0.871 425 V CB 1.522 33.098 31.823 -0.412 0.000 0.988 425 V HN 1.181 nan 8.190 nan 0.000 0.432 426 A N 3.230 125.987 122.820 -0.104 0.000 2.355 426 A HA 0.863 5.183 4.320 -0.000 0.000 0.317 426 A C -1.133 176.416 177.584 -0.059 0.000 1.094 426 A CA -0.413 51.588 52.037 -0.060 0.000 0.764 426 A CB 1.656 20.628 19.000 -0.048 0.000 1.230 426 A HN 0.770 nan 8.150 nan 0.000 0.448 427 D N 0.492 120.879 120.400 -0.023 0.000 2.596 427 D HA 0.347 4.987 4.640 -0.000 0.000 0.234 427 D C 0.962 177.285 176.300 0.039 0.000 1.181 427 D CA 0.176 54.168 54.000 -0.013 0.000 0.856 427 D CB 2.131 42.921 40.800 -0.017 0.000 1.498 427 D HN 0.628 nan 8.370 nan 0.000 0.446 428 V N 0.428 120.362 119.914 0.033 0.000 3.078 428 V HA -0.036 4.084 4.120 -0.000 0.000 0.265 428 V C 1.681 177.859 176.094 0.140 0.000 1.122 428 V CA 2.024 64.365 62.300 0.069 0.000 1.141 428 V CB -0.979 30.852 31.823 0.013 0.000 0.735 428 V HN 0.628 nan 8.190 nan 0.000 0.498 429 T N 0.362 114.980 114.554 0.106 0.000 3.085 429 T HA 0.131 4.481 4.350 -0.000 0.000 0.263 429 T C 0.589 175.384 174.700 0.159 0.000 1.127 429 T CA 1.387 63.562 62.100 0.125 0.000 1.103 429 T CB -0.356 68.547 68.868 0.058 0.000 0.921 429 T HN 0.791 nan 8.240 nan 0.000 0.510 430 T N 0.682 115.311 114.554 0.125 0.000 2.942 430 T HA 0.362 4.711 4.350 -0.000 0.000 0.327 430 T C -2.502 172.128 174.700 -0.117 0.000 1.360 430 T CA -0.969 61.093 62.100 -0.064 0.000 1.055 430 T CB 1.935 70.755 68.868 -0.079 0.000 1.261 430 T HN -0.292 nan 8.240 nan 0.000 0.485 431 P HA 0.032 nan 4.420 nan 0.000 0.218 431 P C 0.404 177.626 177.300 -0.130 0.000 1.152 431 P CA 0.794 63.731 63.100 -0.272 0.000 0.826 431 P CB 0.188 31.525 31.700 -0.605 0.000 0.790 432 Q N -0.489 119.216 119.800 -0.159 0.000 2.524 432 Q HA 0.155 4.495 4.340 -0.000 0.000 0.246 432 Q C -0.206 175.769 176.000 -0.041 0.000 1.063 432 Q CA 0.668 56.420 55.803 -0.084 0.000 0.945 432 Q CB 0.006 28.695 28.738 -0.081 0.000 1.292 432 Q HN 0.015 nan 8.270 nan 0.000 0.518 433 T N 1.097 115.638 114.554 -0.022 0.000 2.770 433 T HA 0.260 4.610 4.350 -0.000 0.000 0.297 433 T C -0.684 174.024 174.700 0.013 0.000 0.997 433 T CA -0.518 61.575 62.100 -0.013 0.000 0.949 433 T CB 0.917 69.777 68.868 -0.013 0.000 0.941 433 T HN 0.357 nan 8.240 nan 0.000 0.457 434 V N 6.534 126.470 119.914 0.037 0.000 2.508 434 V HA 0.398 4.517 4.120 -0.000 0.000 0.281 434 V C -0.220 176.000 176.094 0.209 0.000 1.041 434 V CA -0.395 61.987 62.300 0.137 0.000 1.016 434 V CB 0.028 31.988 31.823 0.228 0.000 0.984 434 V HN 0.730 nan 8.190 nan 0.000 0.478 435 L N 7.492 128.859 121.223 0.240 0.000 2.334 435 L HA 0.563 4.902 4.340 -0.000 0.000 0.277 435 L C -0.527 176.655 176.870 0.521 0.000 1.075 435 L CA -0.226 54.776 54.840 0.270 0.000 0.804 435 L CB 1.259 43.384 42.059 0.111 0.000 1.174 435 L HN 0.533 nan 8.230 nan 0.000 0.438 436 F N 0.980 120.918 119.950 -0.021 0.000 2.712 436 F HA 0.553 5.079 4.527 -0.000 0.000 0.367 436 F C 0.073 175.839 175.800 -0.057 0.000 1.132 436 F CA -1.450 56.537 58.000 -0.023 0.000 1.066 436 F CB 1.306 40.303 39.000 -0.005 0.000 1.416 436 F HN 0.223 nan 8.300 nan 0.000 0.515 437 K N 2.296 122.733 120.400 0.061 0.000 3.009 437 K HA 0.284 4.604 4.320 -0.000 0.000 0.228 437 K C -1.249 175.144 176.600 -0.345 0.000 1.307 437 K CA -0.171 56.054 56.287 -0.104 0.000 0.882 437 K CB 0.458 32.901 32.500 -0.096 0.000 1.275 437 K HN 0.677 nan 8.250 nan 0.000 0.551 438 L N 0.558 121.640 121.223 -0.235 0.000 2.489 438 L HA 0.330 4.670 4.340 -0.000 0.000 0.285 438 L C -0.824 175.721 176.870 -0.542 0.000 1.259 438 L CA 0.294 54.956 54.840 -0.297 0.000 0.828 438 L CB 0.354 42.300 42.059 -0.189 0.000 1.094 438 L HN 0.424 nan 8.230 nan 0.000 0.524 439 H N 1.255 120.282 119.070 -0.072 0.000 2.947 439 H HA 0.406 4.962 4.556 -0.000 0.000 0.354 439 H C -0.884 174.405 175.328 -0.065 0.000 1.085 439 H CA -0.679 55.359 56.048 -0.017 0.000 1.253 439 H CB 1.268 31.038 29.762 0.013 0.000 1.757 439 H HN 0.533 nan 8.280 nan 0.000 0.523 440 F N 1.052 121.100 119.950 0.163 0.000 2.485 440 F HA 0.099 4.625 4.527 -0.000 0.000 0.327 440 F C 1.992 177.830 175.800 0.063 0.000 1.203 440 F CA 0.552 58.618 58.000 0.110 0.000 1.295 440 F CB 0.850 39.901 39.000 0.084 0.000 1.191 440 F HN 0.599 nan 8.300 nan 0.000 0.588 441 T N -2.684 112.016 114.554 0.243 0.000 3.422 441 T HA 0.199 4.549 4.350 -0.000 0.000 0.192 441 T C 0.894 175.666 174.700 0.121 0.000 0.857 441 T CA 0.319 62.487 62.100 0.114 0.000 1.400 441 T CB -0.428 68.457 68.868 0.028 0.000 1.864 441 T HN 0.565 nan 8.240 nan 0.000 0.415 442 S N 0.000 115.768 115.700 0.113 0.000 2.498 442 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 442 S CA 0.000 58.249 58.200 0.081 0.000 1.107 442 S CB 0.000 63.241 63.200 0.069 0.000 0.593 442 S HN 0.000 nan 8.310 nan 0.000 0.517