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 2qm1_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXDKKIIG IDLGGTTIKF AILTTDGVVQ QKWSIETNIL EDGKHIVPSI DATA SEQUENCE IESIRHRIDL YNXKKEDFVG IGXGTPGSVD IEKGTVVGAY NLNWTTVQPV DATA SEQUENCE KEQIESALGI PFALDNDANV AALGERWKGA GENNPDVIFI TLGTGVGGGI DATA SEQUENCE VAAGKLLHGV AGCAGEVGHV TVDPNGFDCT CGKRGCLETV SSATGVVRVA DATA SEQUENCE RHLSEEFAGD SELKQAIDDG QDVSSKDVFE FAEKGDHFAL XVVDRVCFYL DATA SEQUENCE GLATGNLGNT LNPDSVVIGG GVSAAGEFLR SRVEKYFQEF TFPQVRNSTK DATA SEQUENCE IKLAELGNEA GVIGAASLAL QFSKE 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 -2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 -2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 -1 N N 1.234 119.933 118.700 -0.001 0.000 2.272 -1 N HA 0.093 4.832 4.740 -0.000 0.000 0.185 -1 N C 1.156 176.666 175.510 0.001 0.000 1.014 -1 N CA 1.438 54.486 53.050 -0.002 0.000 0.870 -1 N CB -1.045 37.442 38.487 -0.000 0.000 0.975 -1 N HN 0.960 nan 8.380 nan 0.000 0.433 3 K N 1.991 122.376 120.400 -0.026 0.000 2.382 3 K HA 0.382 4.702 4.320 -0.000 0.000 0.275 3 K C 0.362 176.961 176.600 -0.002 0.000 1.009 3 K CA 0.374 56.653 56.287 -0.014 0.000 0.970 3 K CB 1.173 33.691 32.500 0.031 0.000 0.934 3 K HN 0.077 nan 8.250 nan 0.000 0.479 4 K N 1.955 122.353 120.400 -0.004 0.000 2.435 4 K HA 0.581 4.901 4.320 -0.000 0.000 0.251 4 K C -0.207 176.548 176.600 0.257 0.000 0.954 4 K CA -0.797 55.536 56.287 0.078 0.000 0.820 4 K CB 1.935 34.397 32.500 -0.063 0.000 1.292 4 K HN 0.594 nan 8.250 nan 0.000 0.436 5 I N -0.976 119.774 120.570 0.299 0.000 2.689 5 I HA 0.574 4.744 4.170 -0.000 0.000 0.299 5 I C -0.899 175.411 176.117 0.322 0.000 1.059 5 I CA -1.179 60.311 61.300 0.316 0.000 1.055 5 I CB 1.652 39.794 38.000 0.236 0.000 1.243 5 I HN 0.478 nan 8.210 nan 0.000 0.425 6 I N 3.369 124.096 120.570 0.261 0.000 2.377 6 I HA 0.590 4.760 4.170 -0.000 0.000 0.293 6 I C 0.459 176.652 176.117 0.127 0.000 0.987 6 I CA -0.398 61.018 61.300 0.193 0.000 1.185 6 I CB 1.919 39.987 38.000 0.113 0.000 1.341 6 I HN 0.820 nan 8.210 nan 0.000 0.455 7 G N 6.603 115.452 108.800 0.081 0.000 2.416 7 G HA2 0.787 4.747 3.960 -0.000 0.000 0.329 7 G HA3 0.787 4.747 3.960 -0.000 0.000 0.329 7 G C -0.953 173.908 174.900 -0.065 0.000 1.173 7 G CA -0.435 44.675 45.100 0.018 0.000 0.929 7 G HN 0.465 nan 8.290 nan 0.000 0.475 8 I N 1.267 121.780 120.570 -0.095 0.000 2.436 8 I HA 0.266 4.435 4.170 -0.000 0.000 0.289 8 I C -1.176 174.811 176.117 -0.217 0.000 1.010 8 I CA -0.702 60.447 61.300 -0.252 0.000 1.098 8 I CB 2.538 40.444 38.000 -0.157 0.000 1.266 8 I HN 0.321 nan 8.210 nan 0.000 0.434 9 D N 6.998 127.213 120.400 -0.308 0.000 2.477 9 D HA 0.227 4.867 4.640 -0.000 0.000 0.239 9 D C -1.121 175.048 176.300 -0.219 0.000 1.102 9 D CA -0.534 53.345 54.000 -0.202 0.000 0.901 9 D CB 1.129 41.832 40.800 -0.162 0.000 1.026 9 D HN 0.240 nan 8.370 nan 0.000 0.515 10 L N 3.924 125.057 121.223 -0.151 0.000 2.295 10 L HA 0.669 5.009 4.340 -0.000 0.000 0.288 10 L C 0.155 176.965 176.870 -0.100 0.000 1.079 10 L CA 0.047 54.811 54.840 -0.126 0.000 0.830 10 L CB 0.717 42.747 42.059 -0.049 0.000 1.200 10 L HN 0.330 nan 8.230 nan 0.000 0.438 11 G N 2.551 111.288 108.800 -0.104 0.000 2.568 11 G HA2 0.463 4.422 3.960 -0.000 0.000 0.313 11 G HA3 0.463 4.422 3.960 -0.000 0.000 0.313 11 G C 0.643 175.487 174.900 -0.092 0.000 1.227 11 G CA -0.325 44.725 45.100 -0.083 0.000 0.979 11 G HN 0.762 nan 8.290 nan 0.000 0.486 12 G N -1.060 107.691 108.800 -0.081 0.000 2.462 12 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.220 12 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.220 12 G C 1.221 176.080 174.900 -0.067 0.000 1.121 12 G CA 1.978 47.025 45.100 -0.089 0.000 0.758 12 G HN 0.639 nan 8.290 nan 0.000 0.559 13 T N -1.530 112.996 114.554 -0.047 0.000 3.026 13 T HA 0.229 4.579 4.350 -0.000 0.000 0.245 13 T C 0.977 175.666 174.700 -0.018 0.000 1.004 13 T CA 0.869 62.953 62.100 -0.028 0.000 1.069 13 T CB 0.548 69.406 68.868 -0.017 0.000 1.005 13 T HN 0.474 nan 8.240 nan 0.000 0.472 14 T N 0.346 114.883 114.554 -0.027 0.000 2.903 14 T HA 0.729 5.079 4.350 -0.000 0.000 0.299 14 T C -1.485 173.179 174.700 -0.060 0.000 1.093 14 T CA -0.987 61.102 62.100 -0.018 0.000 1.002 14 T CB 1.516 70.383 68.868 -0.001 0.000 1.127 14 T HN 0.164 nan 8.240 nan 0.000 0.488 15 I N 2.426 122.956 120.570 -0.066 0.000 2.389 15 I HA 0.451 4.621 4.170 -0.000 0.000 0.288 15 I C 0.086 176.007 176.117 -0.327 0.000 0.999 15 I CA -0.923 60.246 61.300 -0.219 0.000 1.129 15 I CB 1.768 39.653 38.000 -0.191 0.000 1.288 15 I HN 0.486 nan 8.210 nan 0.000 0.444 16 K N 6.140 126.267 120.400 -0.456 0.000 2.164 16 K HA 0.690 5.010 4.320 -0.000 0.000 0.258 16 K C -1.289 174.858 176.600 -0.755 0.000 0.951 16 K CA -0.594 55.452 56.287 -0.400 0.000 0.844 16 K CB 2.171 34.542 32.500 -0.215 0.000 1.099 16 K HN 0.293 nan 8.250 nan 0.000 0.435 17 F N 0.426 120.019 119.950 -0.595 0.000 2.577 17 F HA 0.665 5.192 4.527 -0.000 0.000 0.318 17 F C -0.023 175.323 175.800 -0.758 0.000 1.065 17 F CA -0.948 56.523 58.000 -0.882 0.000 0.929 17 F CB 2.172 40.047 39.000 -1.874 0.000 1.237 17 F HN 0.514 nan 8.300 nan 0.000 0.468 18 A N 2.011 124.655 122.820 -0.293 0.000 2.556 18 A HA 0.875 5.195 4.320 -0.000 0.000 0.294 18 A C -1.557 176.089 177.584 0.103 0.000 1.091 18 A CA -0.645 51.350 52.037 -0.070 0.000 0.704 18 A CB 1.393 20.393 19.000 -0.000 0.000 1.300 18 A HN 0.704 nan 8.150 nan 0.000 0.406 19 I N 1.078 121.810 120.570 0.270 0.000 2.406 19 I HA 0.518 4.688 4.170 -0.000 0.000 0.290 19 I C -1.132 175.109 176.117 0.207 0.000 0.999 19 I CA -0.448 61.044 61.300 0.320 0.000 1.124 19 I CB 1.636 39.901 38.000 0.441 0.000 1.289 19 I HN 0.502 nan 8.210 nan 0.000 0.441 20 L N 4.357 125.695 121.223 0.191 0.000 2.350 20 L HA 0.544 4.884 4.340 -0.000 0.000 0.260 20 L C 0.367 177.311 176.870 0.123 0.000 1.015 20 L CA -0.544 54.372 54.840 0.126 0.000 0.821 20 L CB 2.219 44.350 42.059 0.121 0.000 1.370 20 L HN 0.621 nan 8.230 nan 0.000 0.416 21 T N -3.716 110.883 114.554 0.075 0.000 2.813 21 T HA 0.129 4.479 4.350 -0.000 0.000 0.297 21 T C 1.272 176.052 174.700 0.134 0.000 1.036 21 T CA 0.165 62.310 62.100 0.075 0.000 1.044 21 T CB 0.717 69.606 68.868 0.034 0.000 0.993 21 T HN 0.840 nan 8.240 nan 0.000 0.535 22 T N -2.231 112.409 114.554 0.142 0.000 2.977 22 T HA -0.107 4.243 4.350 -0.000 0.000 0.271 22 T C 1.274 176.159 174.700 0.308 0.000 1.105 22 T CA 1.275 63.500 62.100 0.208 0.000 1.116 22 T CB -0.536 68.419 68.868 0.144 0.000 0.878 22 T HN 0.694 nan 8.240 nan 0.000 0.509 23 D N 1.304 121.819 120.400 0.192 0.000 2.349 23 D HA 0.212 4.852 4.640 -0.000 0.000 0.224 23 D C 1.525 177.714 176.300 -0.185 0.000 1.029 23 D CA 0.717 54.806 54.000 0.149 0.000 0.879 23 D CB -0.764 40.054 40.800 0.030 0.000 0.906 23 D HN 0.590 nan 8.370 nan 0.000 0.528 24 G N 0.127 108.834 108.800 -0.155 0.000 2.176 24 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.252 24 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.252 24 G C 0.176 174.844 174.900 -0.386 0.000 1.024 24 G CA 0.335 45.108 45.100 -0.544 0.000 0.755 24 G HN 0.278 nan 8.290 nan 0.000 0.507 25 V N 0.651 120.449 119.914 -0.194 0.000 2.461 25 V HA 0.423 4.542 4.120 -0.000 0.000 0.275 25 V C 1.163 177.224 176.094 -0.054 0.000 1.047 25 V CA -0.776 61.448 62.300 -0.126 0.000 0.955 25 V CB 1.733 33.504 31.823 -0.086 0.000 0.988 25 V HN 0.260 nan 8.190 nan 0.000 0.471 26 V N 5.976 125.864 119.914 -0.044 0.000 2.479 26 V HA 0.060 4.180 4.120 -0.000 0.000 0.281 26 V C 1.038 177.146 176.094 0.023 0.000 1.031 26 V CA 0.313 62.616 62.300 0.004 0.000 1.038 26 V CB 0.654 32.476 31.823 -0.001 0.000 0.981 26 V HN 0.998 nan 8.190 nan 0.000 0.478 27 Q N 3.169 123.002 119.800 0.055 0.000 2.259 27 Q HA 0.136 4.476 4.340 -0.000 0.000 0.201 27 Q C -0.003 176.034 176.000 0.061 0.000 0.938 27 Q CA 0.665 56.497 55.803 0.047 0.000 0.872 27 Q CB 0.399 29.166 28.738 0.049 0.000 0.971 27 Q HN 0.863 nan 8.270 nan 0.000 0.494 28 Q N -0.076 119.803 119.800 0.131 0.000 2.377 28 Q HA 0.560 4.900 4.340 -0.000 0.000 0.279 28 Q C -1.508 174.673 176.000 0.303 0.000 1.049 28 Q CA -0.660 55.255 55.803 0.187 0.000 0.825 28 Q CB 2.232 31.089 28.738 0.198 0.000 1.401 28 Q HN -0.156 nan 8.270 nan 0.000 0.404 29 K N 0.819 121.413 120.400 0.322 0.000 2.435 29 K HA 0.772 5.092 4.320 -0.000 0.000 0.251 29 K C -1.573 175.330 176.600 0.505 0.000 0.954 29 K CA -0.722 55.746 56.287 0.303 0.000 0.820 29 K CB 2.070 34.654 32.500 0.141 0.000 1.292 29 K HN 0.746 nan 8.250 nan 0.000 0.436 30 W N -0.612 120.791 121.300 0.171 0.000 3.059 30 W HA 0.603 5.262 4.660 -0.000 0.000 0.329 30 W C -1.455 175.245 176.519 0.301 0.000 1.246 30 W CA -0.776 56.678 57.345 0.181 0.000 1.190 30 W CB 0.488 30.024 29.460 0.126 0.000 1.423 30 W HN 0.627 nan 8.180 nan 0.000 0.571 31 S N 1.591 117.539 115.700 0.414 0.000 2.638 31 S HA 0.857 5.327 4.470 -0.000 0.000 0.274 31 S C -0.876 173.936 174.600 0.353 0.000 1.157 31 S CA -0.644 57.748 58.200 0.320 0.000 0.826 31 S CB 1.813 65.097 63.200 0.139 0.000 1.139 31 S HN 1.381 nan 8.310 nan 0.000 0.474 32 I N -2.382 118.371 120.570 0.304 0.000 3.191 32 I HA 0.623 4.793 4.170 -0.000 0.000 0.313 32 I C -0.912 175.285 176.117 0.134 0.000 1.193 32 I CA -1.235 60.197 61.300 0.220 0.000 0.968 32 I CB 1.896 40.049 38.000 0.255 0.000 1.262 32 I HN 0.725 nan 8.210 nan 0.000 0.456 33 E N 1.417 121.674 120.200 0.094 0.000 2.404 33 E HA 0.227 4.576 4.350 -0.000 0.000 0.261 33 E C -0.639 175.994 176.600 0.055 0.000 1.074 33 E CA -0.287 56.147 56.400 0.057 0.000 0.917 33 E CB 0.627 30.351 29.700 0.041 0.000 0.965 33 E HN 0.505 nan 8.360 nan 0.000 0.433 34 T N 2.475 117.043 114.554 0.024 0.000 2.727 34 T HA 0.089 4.439 4.350 -0.000 0.000 0.298 34 T C 0.039 174.748 174.700 0.016 0.000 0.942 34 T CA -0.602 61.505 62.100 0.012 0.000 0.997 34 T CB 0.093 68.939 68.868 -0.037 0.000 0.917 34 T HN 0.249 nan 8.240 nan 0.000 0.487 35 N N 3.420 122.148 118.700 0.047 0.000 2.402 35 N HA 0.127 4.867 4.740 -0.000 0.000 0.252 35 N C 0.871 176.420 175.510 0.066 0.000 1.118 35 N CA -0.860 52.226 53.050 0.059 0.000 0.945 35 N CB 0.125 38.662 38.487 0.082 0.000 1.147 35 N HN 0.731 nan 8.380 nan 0.000 0.495 36 I N 1.939 122.523 120.570 0.024 0.000 3.793 36 I HA 0.223 4.393 4.170 -0.000 0.000 0.315 36 I C 0.529 176.666 176.117 0.034 0.000 1.275 36 I CA -0.469 60.828 61.300 -0.005 0.000 1.214 36 I CB -0.073 37.887 38.000 -0.067 0.000 1.018 36 I HN 0.320 nan 8.210 nan 0.000 0.439 37 L N 1.336 122.606 121.223 0.079 0.000 2.417 37 L HA 0.390 4.730 4.340 -0.000 0.000 0.268 37 L C 0.066 177.014 176.870 0.130 0.000 1.158 37 L CA -0.065 54.828 54.840 0.088 0.000 0.819 37 L CB 0.377 42.485 42.059 0.082 0.000 1.112 37 L HN 0.377 nan 8.230 nan 0.000 0.458 38 E N 2.310 122.557 120.200 0.080 0.000 2.257 38 E HA -0.199 4.151 4.350 -0.000 0.000 0.217 38 E C -0.709 175.901 176.600 0.017 0.000 1.248 38 E CA 0.794 57.222 56.400 0.047 0.000 0.691 38 E CB -1.335 28.404 29.700 0.066 0.000 1.185 38 E HN 0.982 nan 8.360 nan 0.000 0.377 39 D N -1.789 118.626 120.400 0.026 0.000 2.811 39 D HA -0.261 4.379 4.640 -0.000 0.000 0.231 39 D C 0.873 177.261 176.300 0.147 0.000 1.157 39 D CA 1.727 55.755 54.000 0.047 0.000 0.716 39 D CB -1.792 39.021 40.800 0.022 0.000 1.077 39 D HN 0.997 nan 8.370 nan 0.000 0.428 40 G N 0.535 109.414 108.800 0.131 0.000 2.225 40 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.267 40 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.267 40 G C 1.011 176.107 174.900 0.326 0.000 1.024 40 G CA 1.237 46.478 45.100 0.234 0.000 0.784 40 G HN 0.703 nan 8.290 nan 0.000 0.507 41 K N -1.156 119.271 120.400 0.044 0.000 2.432 41 K HA 0.039 4.359 4.320 -0.000 0.000 0.196 41 K C 1.488 177.999 176.600 -0.149 0.000 1.038 41 K CA 1.077 57.302 56.287 -0.104 0.000 0.986 41 K CB -0.046 32.298 32.500 -0.259 0.000 0.782 41 K HN 0.461 nan 8.250 nan 0.000 0.485 42 H N 0.618 119.760 119.070 0.119 0.000 2.548 42 H HA 0.181 4.737 4.556 -0.000 0.000 0.265 42 H C 1.841 177.243 175.328 0.125 0.000 0.969 42 H CA 0.376 56.481 56.048 0.095 0.000 1.155 42 H CB 0.103 29.906 29.762 0.067 0.000 1.394 42 H HN 0.200 nan 8.280 nan 0.000 0.570 43 I N -0.043 120.688 120.570 0.268 0.000 2.110 43 I HA -0.224 3.946 4.170 -0.000 0.000 0.236 43 I C 2.381 178.644 176.117 0.243 0.000 1.068 43 I CA 0.823 62.283 61.300 0.266 0.000 1.333 43 I CB -0.259 37.944 38.000 0.337 0.000 1.054 43 I HN -0.016 nan 8.210 nan 0.000 0.402 44 V N 1.456 121.511 119.914 0.235 0.000 2.287 44 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 44 V C -0.383 175.769 176.094 0.097 0.000 1.053 44 V CA 2.239 64.618 62.300 0.132 0.000 1.027 44 V CB -1.825 30.010 31.823 0.020 0.000 0.646 44 V HN 0.304 nan 8.190 nan 0.000 0.447 45 P HA -0.142 nan 4.420 nan 0.000 0.216 45 P C 2.064 179.432 177.300 0.113 0.000 1.150 45 P CA 2.007 65.159 63.100 0.087 0.000 0.837 45 P CB -0.186 31.575 31.700 0.102 0.000 0.786 46 S N -1.149 114.641 115.700 0.150 0.000 2.399 46 S HA -0.124 4.345 4.470 -0.000 0.000 0.231 46 S C 1.937 176.658 174.600 0.201 0.000 1.022 46 S CA 1.006 59.299 58.200 0.155 0.000 0.983 46 S CB -1.513 61.785 63.200 0.164 0.000 0.803 46 S HN 0.065 nan 8.310 nan 0.000 0.480 47 I N 1.078 121.790 120.570 0.237 0.000 2.233 47 I HA -0.058 4.112 4.170 -0.000 0.000 0.243 47 I C 2.421 178.677 176.117 0.233 0.000 1.093 47 I CA 1.050 62.559 61.300 0.348 0.000 1.380 47 I CB -0.367 37.815 38.000 0.302 0.000 1.067 47 I HN 0.270 nan 8.210 nan 0.000 0.413 48 I N 0.759 121.408 120.570 0.132 0.000 2.127 48 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 48 I C 2.654 178.811 176.117 0.067 0.000 1.075 48 I CA 1.506 62.849 61.300 0.072 0.000 1.334 48 I CB -0.361 37.657 38.000 0.029 0.000 1.040 48 I HN 0.233 nan 8.210 nan 0.000 0.405 49 E N 0.791 121.032 120.200 0.069 0.000 2.085 49 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 49 E C 2.241 178.872 176.600 0.052 0.000 0.994 49 E CA 1.977 58.409 56.400 0.053 0.000 0.801 49 E CB -0.322 29.401 29.700 0.040 0.000 0.743 49 E HN 0.295 nan 8.360 nan 0.000 0.453 50 S N -1.019 114.711 115.700 0.049 0.000 2.383 50 S HA -0.063 4.407 4.470 -0.000 0.000 0.227 50 S C 1.992 176.585 174.600 -0.012 0.000 1.026 50 S CA 1.190 59.385 58.200 -0.008 0.000 0.981 50 S CB -0.316 62.818 63.200 -0.111 0.000 0.818 50 S HN 0.368 nan 8.310 nan 0.000 0.472 51 I N 0.794 121.376 120.570 0.021 0.000 2.286 51 I HA -0.095 4.075 4.170 -0.000 0.000 0.245 51 I C 2.822 178.950 176.117 0.019 0.000 1.104 51 I CA 0.915 62.255 61.300 0.067 0.000 1.397 51 I CB -0.266 37.793 38.000 0.098 0.000 1.072 51 I HN 0.221 nan 8.210 nan 0.000 0.417 52 R N -0.320 120.197 120.500 0.028 0.000 2.083 52 R HA -0.255 4.085 4.340 -0.000 0.000 0.237 52 R C 2.355 178.662 176.300 0.012 0.000 1.137 52 R CA 1.894 58.006 56.100 0.021 0.000 0.951 52 R CB -0.627 29.692 30.300 0.031 0.000 0.851 52 R HN 0.396 nan 8.270 nan 0.000 0.434 53 H N 0.238 119.263 119.070 -0.075 0.000 2.423 53 H HA -0.055 4.501 4.556 -0.000 0.000 0.297 53 H C 2.117 177.346 175.328 -0.166 0.000 1.075 53 H CA 1.570 57.551 56.048 -0.112 0.000 1.342 53 H CB 0.157 29.853 29.762 -0.111 0.000 1.395 53 H HN -0.082 nan 8.280 nan 0.000 0.530 54 R N 0.223 120.616 120.500 -0.177 0.000 2.062 54 R HA 0.034 4.374 4.340 -0.000 0.000 0.226 54 R C 2.240 178.477 176.300 -0.106 0.000 1.125 54 R CA 1.473 57.401 56.100 -0.287 0.000 0.966 54 R CB -0.584 29.331 30.300 -0.641 0.000 0.861 54 R HN 0.415 nan 8.270 nan 0.000 0.433 55 I N 0.645 121.187 120.570 -0.046 0.000 2.208 55 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 55 I C 1.869 177.975 176.117 -0.018 0.000 1.097 55 I CA 1.949 63.281 61.300 0.052 0.000 1.363 55 I CB -0.343 37.715 38.000 0.097 0.000 1.051 55 I HN 0.320 nan 8.210 nan 0.000 0.413 56 D N 0.603 120.936 120.400 -0.112 0.000 2.123 56 D HA -0.185 4.455 4.640 -0.000 0.000 0.200 56 D C 2.045 178.177 176.300 -0.280 0.000 0.976 56 D CA 0.860 54.762 54.000 -0.164 0.000 0.831 56 D CB -0.022 40.675 40.800 -0.171 0.000 0.974 56 D HN 0.085 nan 8.370 nan 0.000 0.469 57 L N -0.315 120.622 121.223 -0.477 0.000 2.043 57 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 57 L C 1.107 177.568 176.870 -0.682 0.000 1.075 57 L CA 1.780 56.209 54.840 -0.685 0.000 0.752 57 L CB -0.674 40.831 42.059 -0.924 0.000 0.891 57 L HN 0.229 nan 8.230 nan 0.000 0.432 58 Y N -0.659 119.540 120.300 -0.169 0.000 2.636 58 Y HA 0.244 4.794 4.550 -0.000 0.000 0.260 58 Y C 1.001 176.857 175.900 -0.075 0.000 1.177 58 Y CA -0.885 57.148 58.100 -0.112 0.000 1.209 58 Y CB -0.197 38.196 38.460 -0.111 0.000 1.166 58 Y HN 0.191 nan 8.280 nan 0.000 0.531 62 K N 2.247 122.723 120.400 0.128 0.000 2.211 62 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 62 K C 1.315 178.051 176.600 0.227 0.000 1.047 62 K CA 2.024 58.474 56.287 0.271 0.000 0.935 62 K CB 0.396 33.003 32.500 0.178 0.000 0.728 62 K HN 0.591 nan 8.250 nan 0.000 0.452 63 E N -0.157 120.095 120.200 0.088 0.000 2.478 63 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 63 E C 0.525 177.130 176.600 0.009 0.000 1.045 63 E CA 0.663 57.099 56.400 0.061 0.000 0.868 63 E CB 0.079 29.800 29.700 0.035 0.000 0.885 63 E HN 0.278 nan 8.360 nan 0.000 0.505 64 D N 0.732 121.076 120.400 -0.094 0.000 2.263 64 D HA -0.025 4.615 4.640 -0.000 0.000 0.208 64 D C -0.195 175.996 176.300 -0.182 0.000 0.971 64 D CA 0.532 54.417 54.000 -0.192 0.000 0.867 64 D CB -0.294 40.292 40.800 -0.356 0.000 0.929 64 D HN 0.182 nan 8.370 nan 0.000 0.492 65 F N 0.095 120.083 119.950 0.064 0.000 2.445 65 F HA 0.067 4.594 4.527 -0.000 0.000 0.359 65 F C 1.561 177.408 175.800 0.079 0.000 1.101 65 F CA -0.663 57.386 58.000 0.081 0.000 1.177 65 F CB 1.230 40.284 39.000 0.090 0.000 1.110 65 F HN -0.302 nan 8.300 nan 0.000 0.522 66 V N 2.903 122.975 119.914 0.264 0.000 2.488 66 V HA 0.161 4.281 4.120 -0.000 0.000 0.246 66 V C 1.288 177.524 176.094 0.236 0.000 1.046 66 V CA 1.445 63.871 62.300 0.209 0.000 1.053 66 V CB -0.566 31.367 31.823 0.183 0.000 0.679 66 V HN 0.987 nan 8.190 nan 0.000 0.458 67 G N -1.204 107.757 108.800 0.267 0.000 2.341 67 G HA2 0.501 4.460 3.960 -0.000 0.000 0.299 67 G HA3 0.501 4.460 3.960 -0.000 0.000 0.299 67 G C -1.948 173.075 174.900 0.205 0.000 1.274 67 G CA -0.708 44.519 45.100 0.211 0.000 0.853 67 G HN 0.005 nan 8.290 nan 0.000 0.493 68 I N 0.851 121.523 120.570 0.170 0.000 2.436 68 I HA 0.627 4.797 4.170 -0.000 0.000 0.289 68 I C 0.728 176.856 176.117 0.019 0.000 1.010 68 I CA -0.539 60.848 61.300 0.146 0.000 1.098 68 I CB 2.147 40.305 38.000 0.264 0.000 1.266 68 I HN 0.760 nan 8.210 nan 0.000 0.434 72 T N 1.606 116.201 114.554 0.067 0.000 2.909 72 T HA 0.788 5.138 4.350 -0.000 0.000 0.299 72 T C -2.853 171.887 174.700 0.067 0.000 1.073 72 T CA -1.434 60.717 62.100 0.084 0.000 0.999 72 T CB 2.285 71.271 68.868 0.196 0.000 1.098 72 T HN 0.301 nan 8.240 nan 0.000 0.477 73 P HA 0.493 nan 4.420 nan 0.000 0.269 73 P C 0.483 177.829 177.300 0.077 0.000 1.215 73 P CA 1.031 64.144 63.100 0.022 0.000 0.780 73 P CB 0.280 31.952 31.700 -0.046 0.000 0.898 74 G N 0.605 109.455 108.800 0.085 0.000 2.627 74 G HA2 0.015 3.975 3.960 -0.000 0.000 0.214 74 G HA3 0.015 3.975 3.960 -0.000 0.000 0.214 74 G C -0.560 174.408 174.900 0.112 0.000 1.331 74 G CA -0.155 45.012 45.100 0.113 0.000 0.891 74 G HN 0.783 nan 8.290 nan 0.000 0.539 75 S N -1.358 114.411 115.700 0.114 0.000 2.509 75 S HA 0.767 5.237 4.470 -0.000 0.000 0.297 75 S C -0.379 174.286 174.600 0.109 0.000 1.118 75 S CA -0.011 58.251 58.200 0.103 0.000 1.074 75 S CB 2.007 65.254 63.200 0.079 0.000 1.038 75 S HN 1.693 nan 8.310 nan 0.000 0.498 76 V N 3.402 123.380 119.914 0.107 0.000 2.448 76 V HA 0.412 4.532 4.120 -0.000 0.000 0.295 76 V C -0.525 175.597 176.094 0.046 0.000 1.025 76 V CA -0.803 61.550 62.300 0.087 0.000 0.859 76 V CB 1.717 33.596 31.823 0.094 0.000 0.988 76 V HN 0.997 nan 8.190 nan 0.000 0.431 77 D N 4.383 124.800 120.400 0.028 0.000 2.380 77 D HA 0.237 4.877 4.640 -0.000 0.000 0.230 77 D C 1.027 177.308 176.300 -0.031 0.000 1.154 77 D CA -0.329 53.667 54.000 -0.005 0.000 0.859 77 D CB 1.181 41.984 40.800 0.006 0.000 1.045 77 D HN 0.271 nan 8.370 nan 0.000 0.495 78 I N 2.979 123.488 120.570 -0.103 0.000 2.179 78 I HA -0.194 3.975 4.170 -0.000 0.000 0.242 78 I C 2.161 178.240 176.117 -0.063 0.000 1.088 78 I CA 0.977 62.198 61.300 -0.132 0.000 1.357 78 I CB -0.719 37.099 38.000 -0.303 0.000 1.051 78 I HN 0.600 nan 8.210 nan 0.000 0.409 79 E N 1.056 121.222 120.200 -0.056 0.000 2.058 79 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 79 E C 2.010 178.611 176.600 0.001 0.000 0.997 79 E CA 1.497 57.883 56.400 -0.023 0.000 0.801 79 E CB 0.152 29.840 29.700 -0.021 0.000 0.746 79 E HN 0.149 nan 8.360 nan 0.000 0.450 80 K N -0.579 119.822 120.400 0.001 0.000 2.217 80 K HA -0.001 4.318 4.320 -0.000 0.000 0.202 80 K C 0.901 177.518 176.600 0.029 0.000 1.051 80 K CA 0.853 57.147 56.287 0.011 0.000 0.952 80 K CB -0.304 32.200 32.500 0.006 0.000 0.736 80 K HN 0.319 nan 8.250 nan 0.000 0.453 81 G N 0.652 109.478 108.800 0.044 0.000 2.295 81 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.287 81 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.287 81 G C -0.065 174.881 174.900 0.076 0.000 1.055 81 G CA 0.781 45.935 45.100 0.091 0.000 0.922 81 G HN 0.292 nan 8.290 nan 0.000 0.503 82 T N -0.851 113.733 114.554 0.048 0.000 2.893 82 T HA 0.618 4.968 4.350 -0.000 0.000 0.291 82 T C -0.175 174.554 174.700 0.049 0.000 1.028 82 T CA -0.347 61.765 62.100 0.020 0.000 0.995 82 T CB 2.333 71.205 68.868 0.007 0.000 1.051 82 T HN 0.599 nan 8.240 nan 0.000 0.470 83 V N 3.509 123.449 119.914 0.043 0.000 2.444 83 V HA 0.641 4.761 4.120 -0.000 0.000 0.294 83 V C -0.343 175.831 176.094 0.133 0.000 1.022 83 V CA -0.751 61.624 62.300 0.125 0.000 0.850 83 V CB 1.619 33.587 31.823 0.243 0.000 0.992 83 V HN 0.627 nan 8.190 nan 0.000 0.426 84 V N 4.236 124.234 119.914 0.140 0.000 2.628 84 V HA 0.864 4.984 4.120 -0.000 0.000 0.306 84 V C 0.830 177.026 176.094 0.171 0.000 1.045 84 V CA 0.798 63.184 62.300 0.144 0.000 0.905 84 V CB 1.620 33.498 31.823 0.091 0.000 0.997 84 V HN 1.283 nan 8.190 nan 0.000 0.436 85 G N 4.707 113.635 108.800 0.213 0.000 2.130 85 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.216 85 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.216 85 G C 0.370 175.398 174.900 0.213 0.000 0.999 85 G CA 0.135 45.346 45.100 0.185 0.000 0.686 85 G HN 1.801 nan 8.290 nan 0.000 0.515 86 A N -0.091 122.892 122.820 0.272 0.000 3.202 86 A HA 0.664 4.984 4.320 -0.000 0.000 0.258 86 A C 1.019 178.683 177.584 0.134 0.000 1.572 86 A CA 0.054 52.188 52.037 0.162 0.000 1.241 86 A CB -0.298 18.786 19.000 0.140 0.000 1.127 86 A HN 0.496 nan 8.150 nan 0.000 0.648 87 Y N 1.663 121.966 120.300 0.005 0.000 2.224 87 Y HA -0.255 4.294 4.550 -0.000 0.000 0.289 87 Y C 2.381 178.253 175.900 -0.046 0.000 1.146 87 Y CA 2.122 60.221 58.100 -0.000 0.000 1.182 87 Y CB -0.086 38.379 38.460 0.008 0.000 0.983 87 Y HN 0.761 nan 8.280 nan 0.000 0.524 88 N N 0.111 118.847 118.700 0.060 0.000 2.430 88 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 88 N C 1.311 176.739 175.510 -0.136 0.000 1.032 88 N CA 1.322 54.354 53.050 -0.030 0.000 0.893 88 N CB -0.728 37.744 38.487 -0.026 0.000 0.957 88 N HN 0.413 nan 8.380 nan 0.000 0.442 89 L N -0.983 120.090 121.223 -0.249 0.000 2.585 89 L HA 0.144 4.483 4.340 -0.000 0.000 0.226 89 L C 0.122 176.767 176.870 -0.374 0.000 1.113 89 L CA 0.021 54.585 54.840 -0.461 0.000 0.876 89 L CB -0.247 41.215 42.059 -0.995 0.000 1.072 89 L HN -0.014 nan 8.230 nan 0.000 0.468 90 N N -1.934 116.630 118.700 -0.227 0.000 2.878 90 N HA -0.173 4.567 4.740 -0.000 0.000 0.247 90 N C -0.833 174.677 175.510 0.000 0.000 1.021 90 N CA 0.690 53.649 53.050 -0.152 0.000 0.873 90 N CB -1.194 37.245 38.487 -0.081 0.000 1.128 90 N HN 0.238 nan 8.380 nan 0.000 0.571 91 W N 1.697 122.929 121.300 -0.112 0.000 2.546 91 W HA 0.281 4.941 4.660 -0.000 0.000 0.323 91 W C 1.687 178.132 176.519 -0.123 0.000 1.272 91 W CA 0.206 57.502 57.345 -0.082 0.000 1.404 91 W CB -0.777 28.673 29.460 -0.017 0.000 1.411 91 W HN 0.099 nan 8.180 nan 0.000 0.480 92 T N -1.252 113.326 114.554 0.040 0.000 3.069 92 T HA 0.139 4.489 4.350 -0.000 0.000 0.252 92 T C 0.598 175.357 174.700 0.099 0.000 1.053 92 T CA 0.185 62.265 62.100 -0.035 0.000 0.964 92 T CB 0.421 69.186 68.868 -0.172 0.000 1.005 92 T HN 0.105 nan 8.240 nan 0.000 0.532 93 T N 1.734 116.333 114.554 0.075 0.000 2.907 93 T HA 0.560 4.910 4.350 -0.000 0.000 0.292 93 T C -0.443 174.265 174.700 0.013 0.000 1.043 93 T CA -0.543 61.579 62.100 0.036 0.000 1.003 93 T CB 2.051 70.914 68.868 -0.009 0.000 1.084 93 T HN 0.061 nan 8.240 nan 0.000 0.483 94 V N 4.126 124.040 119.914 -0.001 0.000 2.557 94 V HA 0.107 4.227 4.120 -0.000 0.000 0.301 94 V C 0.217 176.237 176.094 -0.124 0.000 1.026 94 V CA 0.054 62.338 62.300 -0.027 0.000 1.137 94 V CB 0.327 32.141 31.823 -0.015 0.000 0.917 94 V HN 0.675 nan 8.190 nan 0.000 0.484 95 Q N 7.142 126.820 119.800 -0.203 0.000 2.314 95 Q HA 0.323 4.662 4.340 -0.000 0.000 0.259 95 Q C -2.225 173.627 176.000 -0.246 0.000 0.951 95 Q CA -2.227 53.349 55.803 -0.378 0.000 0.909 95 Q CB 1.759 29.977 28.738 -0.866 0.000 1.236 95 Q HN 0.500 nan 8.270 nan 0.000 0.444 96 P HA 0.058 nan 4.420 nan 0.000 0.218 96 P C 0.671 177.883 177.300 -0.148 0.000 1.793 96 P CA 0.001 63.021 63.100 -0.133 0.000 0.941 96 P CB 0.062 31.693 31.700 -0.115 0.000 1.919 97 V N 1.180 121.005 119.914 -0.148 0.000 2.343 97 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 97 V C 2.736 178.710 176.094 -0.199 0.000 1.051 97 V CA 2.071 64.276 62.300 -0.158 0.000 1.036 97 V CB -0.885 30.918 31.823 -0.033 0.000 0.654 97 V HN 0.319 nan 8.190 nan 0.000 0.451 98 K N 0.249 120.637 120.400 -0.019 0.000 2.026 98 K HA -0.266 4.054 4.320 -0.000 0.000 0.208 98 K C 2.212 178.740 176.600 -0.120 0.000 1.048 98 K CA 2.122 58.431 56.287 0.036 0.000 0.929 98 K CB -0.222 32.443 32.500 0.274 0.000 0.713 98 K HN 0.525 nan 8.250 nan 0.000 0.439 99 E N 0.300 120.455 120.200 -0.074 0.000 2.070 99 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 99 E C 2.161 178.683 176.600 -0.130 0.000 1.004 99 E CA 1.880 58.231 56.400 -0.082 0.000 0.805 99 E CB 0.070 29.731 29.700 -0.066 0.000 0.744 99 E HN 0.431 nan 8.360 nan 0.000 0.451 100 Q N -0.100 119.599 119.800 -0.168 0.000 2.050 100 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 100 Q C 2.337 178.217 176.000 -0.201 0.000 0.980 100 Q CA 1.467 57.171 55.803 -0.165 0.000 0.840 100 Q CB -0.063 28.578 28.738 -0.162 0.000 0.898 100 Q HN 0.402 nan 8.270 nan 0.000 0.424 101 I N 0.415 120.779 120.570 -0.343 0.000 2.286 101 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 101 I C 2.333 178.280 176.117 -0.283 0.000 1.104 101 I CA 0.974 62.035 61.300 -0.399 0.000 1.397 101 I CB -0.223 37.282 38.000 -0.825 0.000 1.072 101 I HN 0.260 nan 8.210 nan 0.000 0.417 102 E N 0.512 120.551 120.200 -0.269 0.000 2.077 102 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 102 E C 2.317 178.865 176.600 -0.086 0.000 0.989 102 E CA 1.533 57.866 56.400 -0.112 0.000 0.800 102 E CB 0.045 29.719 29.700 -0.044 0.000 0.746 102 E HN 0.260 nan 8.360 nan 0.000 0.452 103 S N -0.318 115.327 115.700 -0.093 0.000 2.353 103 S HA -0.203 4.267 4.470 -0.000 0.000 0.222 103 S C 2.012 176.578 174.600 -0.057 0.000 1.035 103 S CA 1.396 59.556 58.200 -0.066 0.000 1.025 103 S CB -0.252 62.909 63.200 -0.065 0.000 0.902 103 S HN 0.402 nan 8.310 nan 0.000 0.440 104 A N 0.365 123.144 122.820 -0.069 0.000 1.969 104 A HA 0.086 4.406 4.320 -0.000 0.000 0.218 104 A C 1.969 179.531 177.584 -0.037 0.000 1.169 104 A CA 1.232 53.239 52.037 -0.049 0.000 0.635 104 A CB -0.391 18.578 19.000 -0.053 0.000 0.810 104 A HN 0.519 nan 8.150 nan 0.000 0.445 105 L N -2.150 119.046 121.223 -0.046 0.000 2.470 105 L HA 0.303 4.642 4.340 -0.000 0.000 0.219 105 L C 1.774 178.633 176.870 -0.018 0.000 1.071 105 L CA 1.324 56.147 54.840 -0.029 0.000 0.850 105 L CB -0.756 41.282 42.059 -0.034 0.000 1.040 105 L HN 0.653 nan 8.230 nan 0.000 0.475 106 G N 0.603 109.388 108.800 -0.025 0.000 2.160 106 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.251 106 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.251 106 G C 0.330 175.224 174.900 -0.011 0.000 1.008 106 G CA 0.611 45.702 45.100 -0.016 0.000 0.724 106 G HN 0.314 nan 8.290 nan 0.000 0.514 107 I N 1.339 121.897 120.570 -0.019 0.000 2.509 107 I HA 0.388 4.558 4.170 -0.000 0.000 0.293 107 I C -1.938 174.128 176.117 -0.085 0.000 1.020 107 I CA -2.781 58.507 61.300 -0.021 0.000 1.088 107 I CB 2.334 40.339 38.000 0.009 0.000 1.267 107 I HN -0.148 nan 8.210 nan 0.000 0.430 108 P HA 0.091 nan 4.420 nan 0.000 0.268 108 P C -1.168 175.914 177.300 -0.363 0.000 1.205 108 P CA 0.216 62.967 63.100 -0.581 0.000 0.771 108 P CB 0.618 31.511 31.700 -1.346 0.000 0.858 109 F N 1.948 121.697 119.950 -0.336 0.000 2.556 109 F HA 0.655 5.182 4.527 -0.000 0.000 0.314 109 F C -1.299 174.625 175.800 0.207 0.000 1.106 109 F CA -0.549 57.451 58.000 0.000 0.000 0.911 109 F CB 1.917 40.910 39.000 -0.013 0.000 1.190 109 F HN 0.498 nan 8.300 nan 0.000 0.448 110 A N 5.053 127.540 122.820 -0.555 0.000 2.515 110 A HA 0.851 5.171 4.320 -0.000 0.000 0.296 110 A C -2.483 174.671 177.584 -0.717 0.000 1.094 110 A CA -0.697 51.123 52.037 -0.363 0.000 0.718 110 A CB 1.845 20.796 19.000 -0.081 0.000 1.307 110 A HN 0.931 nan 8.150 nan 0.000 0.408 111 L N 0.969 121.999 121.223 -0.322 0.000 2.455 111 L HA 0.822 5.162 4.340 -0.000 0.000 0.264 111 L C -1.488 175.356 176.870 -0.042 0.000 0.968 111 L CA -0.070 54.668 54.840 -0.170 0.000 0.827 111 L CB 2.069 44.170 42.059 0.071 0.000 1.317 111 L HN 0.807 nan 8.230 nan 0.000 0.407 112 D N 1.533 121.934 120.400 0.003 0.000 2.626 112 D HA 0.259 4.899 4.640 -0.000 0.000 0.278 112 D C -1.196 175.153 176.300 0.082 0.000 1.211 112 D CA -0.488 53.548 54.000 0.060 0.000 0.903 112 D CB 2.167 43.016 40.800 0.081 0.000 1.408 112 D HN 0.663 nan 8.370 nan 0.000 0.454 113 N N 0.005 118.770 118.700 0.108 0.000 2.416 113 N HA -0.052 4.688 4.740 -0.000 0.000 0.246 113 N C 1.029 176.581 175.510 0.070 0.000 1.260 113 N CA 0.270 53.377 53.050 0.095 0.000 0.897 113 N CB 0.738 39.285 38.487 0.100 0.000 1.110 113 N HN 0.296 nan 8.380 nan 0.000 0.439 114 D N 2.025 122.462 120.400 0.062 0.000 2.117 114 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 114 D C 1.479 177.821 176.300 0.070 0.000 0.982 114 D CA 1.590 55.619 54.000 0.048 0.000 0.828 114 D CB -0.928 39.891 40.800 0.032 0.000 0.967 114 D HN 0.539 nan 8.370 nan 0.000 0.464 115 A N 0.366 123.245 122.820 0.099 0.000 2.014 115 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 115 A C 1.999 179.681 177.584 0.163 0.000 1.163 115 A CA 1.108 53.251 52.037 0.176 0.000 0.652 115 A CB -0.567 18.527 19.000 0.158 0.000 0.808 115 A HN 0.108 nan 8.150 nan 0.000 0.449 116 N N 0.148 118.900 118.700 0.087 0.000 2.084 116 N HA -0.124 4.616 4.740 -0.000 0.000 0.190 116 N C 1.599 177.119 175.510 0.016 0.000 1.030 116 N CA 1.530 54.606 53.050 0.044 0.000 0.849 116 N CB -0.550 37.953 38.487 0.027 0.000 1.012 116 N HN 0.217 nan 8.380 nan 0.000 0.423 117 V N 1.050 120.972 119.914 0.013 0.000 2.358 117 V HA -0.133 3.986 4.120 -0.000 0.000 0.246 117 V C 2.216 178.271 176.094 -0.064 0.000 1.047 117 V CA 1.665 63.953 62.300 -0.019 0.000 1.035 117 V CB -0.839 30.977 31.823 -0.010 0.000 0.658 117 V HN 0.318 nan 8.190 nan 0.000 0.452 118 A N -0.062 122.713 122.820 -0.075 0.000 1.908 118 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 118 A C 2.430 179.699 177.584 -0.526 0.000 1.181 118 A CA 2.264 54.158 52.037 -0.237 0.000 0.627 118 A CB -0.870 18.063 19.000 -0.113 0.000 0.818 118 A HN 0.612 nan 8.150 nan 0.000 0.445 119 A N -0.239 122.374 122.820 -0.345 0.000 1.892 119 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 119 A C 2.184 179.665 177.584 -0.171 0.000 1.188 119 A CA 1.672 53.558 52.037 -0.252 0.000 0.631 119 A CB -0.673 18.366 19.000 0.065 0.000 0.822 119 A HN 0.501 nan 8.150 nan 0.000 0.447 120 L N -0.870 120.291 121.223 -0.103 0.000 2.083 120 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 120 L C 2.830 179.697 176.870 -0.006 0.000 1.083 120 L CA 1.025 55.831 54.840 -0.057 0.000 0.752 120 L CB -0.800 41.224 42.059 -0.057 0.000 0.899 120 L HN 0.512 nan 8.230 nan 0.000 0.433 121 G N -0.641 108.131 108.800 -0.046 0.000 2.421 121 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 121 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 121 G C 1.480 176.351 174.900 -0.049 0.000 1.171 121 G CA 0.309 45.412 45.100 0.006 0.000 0.775 121 G HN 0.266 nan 8.290 nan 0.000 0.543 122 E N 0.166 120.245 120.200 -0.202 0.000 2.106 122 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 122 E C 2.451 179.017 176.600 -0.056 0.000 0.984 122 E CA 0.439 56.734 56.400 -0.176 0.000 0.806 122 E CB -0.182 29.326 29.700 -0.320 0.000 0.750 122 E HN 0.458 nan 8.360 nan 0.000 0.458 123 R N -0.069 120.412 120.500 -0.031 0.000 2.091 123 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 123 R C 2.132 178.504 176.300 0.121 0.000 1.136 123 R CA 1.612 57.731 56.100 0.031 0.000 0.959 123 R CB -0.285 30.024 30.300 0.016 0.000 0.856 123 R HN 0.183 nan 8.270 nan 0.000 0.437 124 W N 0.910 122.166 121.300 -0.074 0.000 2.409 124 W HA -0.031 4.629 4.660 -0.000 0.000 0.299 124 W C 1.042 177.531 176.519 -0.051 0.000 1.203 124 W CA 1.167 58.478 57.345 -0.057 0.000 1.298 124 W CB 0.241 29.667 29.460 -0.057 0.000 1.127 124 W HN -0.056 nan 8.180 nan 0.000 0.528 125 K N -1.467 118.936 120.400 0.004 0.000 2.481 125 K HA 0.280 4.600 4.320 -0.000 0.000 0.210 125 K C 0.893 177.433 176.600 -0.100 0.000 1.161 125 K CA 0.699 56.882 56.287 -0.174 0.000 1.023 125 K CB 1.048 33.358 32.500 -0.315 0.000 0.971 125 K HN 0.111 nan 8.250 nan 0.000 0.577 126 G N 0.059 108.826 108.800 -0.056 0.000 3.099 126 G HA2 0.413 4.373 3.960 -0.000 0.000 0.151 126 G HA3 0.413 4.373 3.960 -0.000 0.000 0.151 126 G C 0.794 175.677 174.900 -0.029 0.000 1.265 126 G CA 0.215 45.283 45.100 -0.052 0.000 0.981 126 G HN -0.015 nan 8.290 nan 0.000 0.601 127 A N -0.647 122.161 122.820 -0.020 0.000 2.070 127 A HA 0.143 4.463 4.320 -0.000 0.000 0.220 127 A C 2.384 179.968 177.584 -0.000 0.000 1.159 127 A CA 2.174 54.207 52.037 -0.006 0.000 0.656 127 A CB -0.881 18.125 19.000 0.009 0.000 0.800 127 A HN 0.998 nan 8.150 nan 0.000 0.453 128 G N -1.193 107.608 108.800 0.003 0.000 2.471 128 G HA2 0.005 3.965 3.960 -0.000 0.000 0.219 128 G HA3 0.005 3.965 3.960 -0.000 0.000 0.219 128 G C 0.532 175.441 174.900 0.014 0.000 1.125 128 G CA 0.652 45.758 45.100 0.011 0.000 0.775 128 G HN 0.629 nan 8.290 nan 0.000 0.548 129 E N -0.954 119.256 120.200 0.017 0.000 2.637 129 E HA -0.256 4.094 4.350 -0.000 0.000 0.265 129 E C 0.445 177.066 176.600 0.035 0.000 1.073 129 E CA 0.389 56.801 56.400 0.020 0.000 0.778 129 E CB -1.734 27.971 29.700 0.008 0.000 1.362 129 E HN 0.642 nan 8.360 nan 0.000 0.413 130 N N -0.449 118.284 118.700 0.055 0.000 2.708 130 N HA -0.221 4.519 4.740 -0.000 0.000 0.251 130 N C -0.102 175.425 175.510 0.028 0.000 1.123 130 N CA 1.118 54.203 53.050 0.058 0.000 0.739 130 N CB -0.684 37.852 38.487 0.083 0.000 1.113 130 N HN 0.434 nan 8.380 nan 0.000 0.561 131 N N 0.404 119.116 118.700 0.020 0.000 2.441 131 N HA 0.011 4.750 4.740 -0.000 0.000 0.251 131 N C -1.574 173.940 175.510 0.005 0.000 1.242 131 N CA -0.995 52.062 53.050 0.011 0.000 0.898 131 N CB 0.855 39.347 38.487 0.008 0.000 1.100 131 N HN -0.038 nan 8.380 nan 0.000 0.443 132 P HA 0.022 nan 4.420 nan 0.000 0.226 132 P C -0.838 176.462 177.300 -0.000 0.000 1.153 132 P CA 1.292 64.391 63.100 -0.002 0.000 0.777 132 P CB 0.279 31.979 31.700 -0.001 0.000 0.794 133 D N -0.277 120.126 120.400 0.004 0.000 2.421 133 D HA 0.311 4.951 4.640 -0.000 0.000 0.254 133 D C -0.980 175.325 176.300 0.009 0.000 1.238 133 D CA -0.181 53.823 54.000 0.007 0.000 0.919 133 D CB 2.439 43.245 40.800 0.011 0.000 1.152 133 D HN -0.207 nan 8.370 nan 0.000 0.552 134 V N 2.945 122.866 119.914 0.012 0.000 2.733 134 V HA 0.440 4.560 4.120 -0.000 0.000 0.306 134 V C -0.107 176.008 176.094 0.036 0.000 1.084 134 V CA -0.711 61.602 62.300 0.021 0.000 0.905 134 V CB 2.561 34.399 31.823 0.025 0.000 1.010 134 V HN 0.390 nan 8.190 nan 0.000 0.424 135 I N 4.713 125.308 120.570 0.042 0.000 2.354 135 I HA 0.434 4.604 4.170 -0.000 0.000 0.292 135 I C -0.949 175.235 176.117 0.112 0.000 0.989 135 I CA -0.411 60.923 61.300 0.056 0.000 1.188 135 I CB 1.504 39.518 38.000 0.023 0.000 1.342 135 I HN 0.533 nan 8.210 nan 0.000 0.457 136 F N 8.461 128.392 119.950 -0.031 0.000 2.415 136 F HA 0.602 5.129 4.527 -0.000 0.000 0.348 136 F C -0.666 175.116 175.800 -0.029 0.000 1.119 136 F CA -1.001 56.981 58.000 -0.031 0.000 1.069 136 F CB 1.169 40.154 39.000 -0.025 0.000 1.124 136 F HN 0.286 nan 8.300 nan 0.000 0.472 137 I N 5.727 125.888 120.570 -0.682 0.000 2.418 137 I HA 0.388 4.558 4.170 -0.000 0.000 0.287 137 I C -0.975 174.595 176.117 -0.911 0.000 1.008 137 I CA 0.026 60.949 61.300 -0.629 0.000 1.104 137 I CB 1.636 39.457 38.000 -0.298 0.000 1.264 137 I HN 0.576 nan 8.210 nan 0.000 0.438 138 T N 8.175 122.293 114.554 -0.726 0.000 2.770 138 T HA 0.615 4.965 4.350 -0.000 0.000 0.283 138 T C -0.812 173.754 174.700 -0.224 0.000 0.988 138 T CA -0.539 61.277 62.100 -0.474 0.000 0.957 138 T CB 0.251 68.963 68.868 -0.261 0.000 0.930 138 T HN 0.497 nan 8.240 nan 0.000 0.443 139 L N 5.307 126.432 121.223 -0.163 0.000 2.276 139 L HA 0.728 5.068 4.340 -0.000 0.000 0.286 139 L C 0.866 177.698 176.870 -0.062 0.000 1.024 139 L CA -0.615 54.164 54.840 -0.102 0.000 0.826 139 L CB 1.194 43.198 42.059 -0.093 0.000 1.211 139 L HN 0.879 nan 8.230 nan 0.000 0.422 140 G N 0.805 109.579 108.800 -0.043 0.000 3.321 140 G HA2 0.151 4.111 3.960 -0.000 0.000 0.169 140 G HA3 0.151 4.111 3.960 -0.000 0.000 0.169 140 G C 0.600 175.492 174.900 -0.013 0.000 1.153 140 G CA 0.366 45.454 45.100 -0.021 0.000 1.007 140 G HN 0.348 nan 8.290 nan 0.000 0.668 141 T N 0.572 115.121 114.554 -0.008 0.000 2.720 141 T HA 0.169 4.518 4.350 -0.000 0.000 0.268 141 T C 1.189 175.886 174.700 -0.006 0.000 1.037 141 T CA 1.631 63.729 62.100 -0.004 0.000 1.144 141 T CB -0.456 68.411 68.868 -0.001 0.000 0.864 141 T HN 0.776 nan 8.240 nan 0.000 0.444 142 G N -0.246 108.548 108.800 -0.011 0.000 2.788 142 G HA2 0.577 4.537 3.960 -0.000 0.000 0.293 142 G HA3 0.577 4.537 3.960 -0.000 0.000 0.293 142 G C -1.586 173.284 174.900 -0.050 0.000 1.305 142 G CA -0.613 44.476 45.100 -0.019 0.000 1.005 142 G HN 0.160 nan 8.290 nan 0.000 0.496 143 V N 0.139 119.999 119.914 -0.091 0.000 2.417 143 V HA 0.786 4.906 4.120 -0.000 0.000 0.291 143 V C 0.687 176.713 176.094 -0.113 0.000 1.024 143 V CA 0.068 62.294 62.300 -0.123 0.000 0.861 143 V CB 1.049 32.778 31.823 -0.156 0.000 0.985 143 V HN 1.091 nan 8.190 nan 0.000 0.436 144 G N 2.297 111.035 108.800 -0.103 0.000 2.730 144 G HA2 0.894 4.854 3.960 -0.000 0.000 0.289 144 G HA3 0.894 4.854 3.960 -0.000 0.000 0.289 144 G C -0.531 174.309 174.900 -0.100 0.000 1.341 144 G CA -0.391 44.675 45.100 -0.056 0.000 0.932 144 G HN 1.138 nan 8.290 nan 0.000 0.481 145 G N -2.163 106.618 108.800 -0.032 0.000 2.576 145 G HA2 0.714 4.674 3.960 -0.000 0.000 0.290 145 G HA3 0.714 4.674 3.960 -0.000 0.000 0.290 145 G C -0.918 174.021 174.900 0.065 0.000 1.442 145 G CA 0.204 45.285 45.100 -0.031 0.000 0.792 145 G HN 1.393 nan 8.290 nan 0.000 0.491 146 G N -0.782 108.091 108.800 0.121 0.000 2.638 146 G HA2 0.630 4.590 3.960 -0.000 0.000 0.302 146 G HA3 0.630 4.590 3.960 -0.000 0.000 0.302 146 G C -1.158 173.778 174.900 0.061 0.000 1.365 146 G CA -0.618 44.534 45.100 0.088 0.000 0.987 146 G HN 0.659 nan 8.290 nan 0.000 0.495 147 I N 1.807 122.374 120.570 -0.005 0.000 2.410 147 I HA 0.307 4.477 4.170 -0.000 0.000 0.286 147 I C -0.488 175.608 176.117 -0.036 0.000 1.009 147 I CA -0.984 60.309 61.300 -0.011 0.000 1.111 147 I CB 2.145 40.133 38.000 -0.020 0.000 1.262 147 I HN 0.044 nan 8.210 nan 0.000 0.443 148 V N 5.738 125.643 119.914 -0.015 0.000 2.370 148 V HA 0.753 4.873 4.120 -0.000 0.000 0.279 148 V C 0.183 176.270 176.094 -0.011 0.000 1.029 148 V CA -0.307 61.979 62.300 -0.023 0.000 0.870 148 V CB 1.404 33.216 31.823 -0.018 0.000 0.984 148 V HN 0.833 nan 8.190 nan 0.000 0.451 149 A N 4.127 126.939 122.820 -0.013 0.000 2.398 149 A HA 0.806 5.126 4.320 -0.000 0.000 0.301 149 A C 0.489 178.071 177.584 -0.003 0.000 1.041 149 A CA -0.169 51.866 52.037 -0.003 0.000 0.711 149 A CB 1.482 20.482 19.000 -0.000 0.000 1.240 149 A HN 2.250 nan 8.150 nan 0.000 0.420 150 A N 0.989 123.809 122.820 0.001 0.000 2.704 150 A HA 0.246 4.566 4.320 -0.000 0.000 0.299 150 A C 2.057 179.638 177.584 -0.006 0.000 1.507 150 A CA 2.074 54.111 52.037 0.000 0.000 0.776 150 A CB -1.674 17.328 19.000 0.003 0.000 1.027 150 A HN 3.157 nan 8.150 nan 0.000 0.475 151 G N -2.175 106.618 108.800 -0.011 0.000 2.179 151 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 151 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 151 G C 0.060 174.944 174.900 -0.027 0.000 0.977 151 G CA 1.200 46.288 45.100 -0.020 0.000 0.641 151 G HN 1.341 nan 8.290 nan 0.000 0.533 152 K N -0.187 120.201 120.400 -0.020 0.000 2.375 152 K HA 0.669 4.989 4.320 -0.000 0.000 0.249 152 K C -0.052 176.534 176.600 -0.024 0.000 0.942 152 K CA -1.039 55.238 56.287 -0.017 0.000 0.806 152 K CB 2.471 34.972 32.500 0.002 0.000 1.227 152 K HN 0.074 nan 8.250 nan 0.000 0.430 153 L N 4.067 125.274 121.223 -0.027 0.000 2.455 153 L HA 0.175 4.515 4.340 -0.000 0.000 0.272 153 L C -0.638 176.122 176.870 -0.183 0.000 1.174 153 L CA -0.200 54.583 54.840 -0.095 0.000 0.869 153 L CB 0.315 42.330 42.059 -0.073 0.000 1.130 153 L HN 0.461 nan 8.230 nan 0.000 0.474 154 L N 5.093 126.172 121.223 -0.239 0.000 2.326 154 L HA 0.201 4.541 4.340 -0.000 0.000 0.278 154 L C 0.054 176.637 176.870 -0.478 0.000 1.092 154 L CA -0.440 54.263 54.840 -0.228 0.000 0.810 154 L CB 1.110 43.113 42.059 -0.093 0.000 1.153 154 L HN 0.700 nan 8.230 nan 0.000 0.439 155 H N 0.872 119.947 119.070 0.008 0.000 2.926 155 H HA 0.286 4.842 4.556 -0.000 0.000 0.249 155 H C 1.025 176.361 175.328 0.013 0.000 0.963 155 H CA 0.411 56.466 56.048 0.012 0.000 1.158 155 H CB 0.658 30.425 29.762 0.008 0.000 1.445 155 H HN 0.830 nan 8.280 nan 0.000 0.452 156 G N 0.419 109.280 108.800 0.101 0.000 2.804 156 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.230 156 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.230 156 G C 0.954 175.895 174.900 0.069 0.000 1.386 156 G CA 0.072 45.212 45.100 0.066 0.000 0.875 156 G HN 0.373 nan 8.290 nan 0.000 0.557 157 V N -0.070 119.871 119.914 0.044 0.000 2.667 157 V HA 0.309 4.429 4.120 -0.000 0.000 0.252 157 V C 2.511 178.625 176.094 0.034 0.000 1.065 157 V CA 3.158 65.478 62.300 0.034 0.000 1.083 157 V CB -0.352 31.485 31.823 0.022 0.000 0.692 157 V HN 2.100 nan 8.190 nan 0.000 0.468 158 A N -1.326 121.517 122.820 0.039 0.000 2.564 158 A HA 0.568 4.888 4.320 -0.000 0.000 0.279 158 A C 1.482 179.098 177.584 0.053 0.000 1.232 158 A CA 0.631 52.691 52.037 0.037 0.000 0.950 158 A CB -0.012 19.002 19.000 0.024 0.000 1.138 158 A HN 1.414 nan 8.150 nan 0.000 0.526 159 G N -1.641 107.206 108.800 0.078 0.000 2.198 159 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 159 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 159 G C 0.592 175.547 174.900 0.091 0.000 1.025 159 G CA 0.502 45.670 45.100 0.113 0.000 0.769 159 G HN 0.716 nan 8.290 nan 0.000 0.507 160 C N 0.615 119.953 119.300 0.062 0.000 3.104 160 C HA 0.692 5.152 4.460 -0.000 0.000 0.284 160 C C 1.896 176.906 174.990 0.032 0.000 1.326 160 C CA -0.145 58.900 59.018 0.044 0.000 1.725 160 C CB -0.935 26.821 27.740 0.028 0.000 2.156 160 C HN 1.090 nan 8.230 nan 0.000 0.638 161 A N 0.412 123.246 122.820 0.023 0.000 2.498 161 A HA 0.442 4.762 4.320 -0.000 0.000 0.239 161 A C 1.421 178.997 177.584 -0.013 0.000 1.068 161 A CA 1.199 53.234 52.037 -0.003 0.000 0.766 161 A CB -0.398 18.583 19.000 -0.031 0.000 1.003 161 A HN 1.498 nan 8.150 nan 0.000 0.497 162 G N 0.602 109.397 108.800 -0.008 0.000 2.175 162 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.244 162 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.244 162 G C 0.191 175.099 174.900 0.014 0.000 0.982 162 G CA 0.306 45.404 45.100 -0.003 0.000 0.641 162 G HN 0.747 nan 8.290 nan 0.000 0.527 163 E N 1.441 121.661 120.200 0.034 0.000 2.676 163 E HA 0.221 4.571 4.350 -0.000 0.000 0.318 163 E C 2.139 178.767 176.600 0.046 0.000 1.514 163 E CA 0.515 56.958 56.400 0.070 0.000 1.667 163 E CB 0.055 29.823 29.700 0.113 0.000 1.336 163 E HN 0.904 nan 8.360 nan 0.000 0.492 164 V N -1.884 118.025 119.914 -0.009 0.000 3.078 164 V HA 0.002 4.122 4.120 -0.000 0.000 0.265 164 V C 1.798 177.833 176.094 -0.099 0.000 1.122 164 V CA 1.568 63.844 62.300 -0.040 0.000 1.141 164 V CB -0.467 31.327 31.823 -0.048 0.000 0.735 164 V HN 0.320 nan 8.190 nan 0.000 0.498 165 G N -0.481 108.215 108.800 -0.174 0.000 2.471 165 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.219 165 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.219 165 G C 1.224 175.777 174.900 -0.579 0.000 1.125 165 G CA 0.834 45.708 45.100 -0.378 0.000 0.775 165 G HN 0.712 nan 8.290 nan 0.000 0.548 166 H N -0.584 118.468 119.070 -0.029 0.000 2.505 166 H HA 0.274 4.830 4.556 -0.000 0.000 0.286 166 H C 0.258 175.568 175.328 -0.031 0.000 1.072 166 H CA -0.487 55.544 56.048 -0.029 0.000 1.141 166 H CB 0.405 30.152 29.762 -0.024 0.000 1.550 166 H HN 0.015 nan 8.280 nan 0.000 0.547 167 V N 2.719 122.635 119.914 0.005 0.000 2.599 167 V HA -0.069 4.051 4.120 -0.000 0.000 0.300 167 V C 0.774 176.851 176.094 -0.029 0.000 1.034 167 V CA 0.493 62.786 62.300 -0.011 0.000 1.115 167 V CB 0.843 32.649 31.823 -0.028 0.000 0.934 167 V HN 0.305 nan 8.190 nan 0.000 0.485 168 T N 5.397 119.936 114.554 -0.024 0.000 2.738 168 T HA 0.149 4.499 4.350 -0.000 0.000 0.293 168 T C 1.038 175.705 174.700 -0.055 0.000 0.913 168 T CA -0.052 62.025 62.100 -0.039 0.000 1.103 168 T CB 0.814 69.665 68.868 -0.028 0.000 0.880 168 T HN 0.713 nan 8.240 nan 0.000 0.526 169 V N -0.269 119.598 119.914 -0.079 0.000 3.471 169 V HA 0.314 4.434 4.120 -0.000 0.000 0.258 169 V C 0.466 176.561 176.094 0.003 0.000 1.192 169 V CA 0.256 62.529 62.300 -0.044 0.000 1.116 169 V CB 0.069 31.872 31.823 -0.034 0.000 0.792 169 V HN 0.680 nan 8.190 nan 0.000 0.459 170 D N 0.074 120.433 120.400 -0.068 0.000 2.375 170 D HA 0.385 5.024 4.640 -0.000 0.000 0.241 170 D C -2.458 173.803 176.300 -0.065 0.000 1.361 170 D CA -1.673 52.305 54.000 -0.036 0.000 0.995 170 D CB 2.191 42.937 40.800 -0.089 0.000 1.312 170 D HN -0.026 nan 8.370 nan 0.000 0.576 171 P HA -0.027 nan 4.420 nan 0.000 0.221 171 P C 0.350 177.619 177.300 -0.051 0.000 1.145 171 P CA 0.800 63.877 63.100 -0.039 0.000 0.795 171 P CB 0.289 31.974 31.700 -0.025 0.000 0.775 172 N N -1.232 117.428 118.700 -0.067 0.000 2.273 172 N HA 0.120 4.860 4.740 -0.000 0.000 0.231 172 N C 1.019 176.439 175.510 -0.150 0.000 1.134 172 N CA 0.137 53.135 53.050 -0.086 0.000 0.856 172 N CB 0.502 38.946 38.487 -0.072 0.000 1.068 172 N HN 0.098 nan 8.380 nan 0.000 0.510 173 G N -0.014 108.676 108.800 -0.184 0.000 2.504 173 G HA2 0.398 4.358 3.960 -0.000 0.000 0.257 173 G HA3 0.398 4.358 3.960 -0.000 0.000 0.257 173 G C -0.203 174.520 174.900 -0.295 0.000 1.451 173 G CA -0.552 44.342 45.100 -0.343 0.000 1.059 173 G HN 0.066 nan 8.290 nan 0.000 0.550 174 F N 0.086 119.972 119.950 -0.107 0.000 2.506 174 F HA 0.128 4.655 4.527 -0.000 0.000 0.351 174 F C 0.709 176.470 175.800 -0.064 0.000 1.136 174 F CA -0.525 57.418 58.000 -0.094 0.000 1.298 174 F CB 0.503 39.444 39.000 -0.097 0.000 1.145 174 F HN 0.146 nan 8.300 nan 0.000 0.593 175 D N 1.134 121.631 120.400 0.161 0.000 2.458 175 D HA 0.022 4.662 4.640 -0.000 0.000 0.243 175 D C -0.306 176.042 176.300 0.079 0.000 1.146 175 D CA 0.070 54.120 54.000 0.083 0.000 0.877 175 D CB 0.869 41.704 40.800 0.059 0.000 1.176 175 D HN 0.434 nan 8.370 nan 0.000 0.461 176 C N 1.766 121.103 119.300 0.062 0.000 2.397 176 C HA 0.336 4.796 4.460 -0.000 0.000 0.343 176 C C 2.173 177.192 174.990 0.048 0.000 1.188 176 C CA -0.249 58.811 59.018 0.071 0.000 1.992 176 C CB 0.651 28.455 27.740 0.107 0.000 2.358 176 C HN 0.798 nan 8.230 nan 0.000 0.518 177 T N -0.091 114.494 114.554 0.052 0.000 3.007 177 T HA -0.167 4.182 4.350 -0.000 0.000 0.270 177 T C 1.636 176.320 174.700 -0.027 0.000 1.107 177 T CA 1.634 63.744 62.100 0.017 0.000 1.118 177 T CB -0.922 67.959 68.868 0.023 0.000 0.889 177 T HN 0.983 nan 8.240 nan 0.000 0.506 178 C N 0.976 120.252 119.300 -0.040 0.000 2.432 178 C HA 0.526 4.986 4.460 -0.000 0.000 0.282 178 C C 2.352 177.285 174.990 -0.095 0.000 1.388 178 C CA -0.279 58.648 59.018 -0.152 0.000 1.777 178 C CB -1.556 25.977 27.740 -0.344 0.000 1.882 178 C HN 0.932 nan 8.230 nan 0.000 0.520 179 G N 0.827 109.602 108.800 -0.042 0.000 2.154 179 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.186 179 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.186 179 G C -0.081 174.807 174.900 -0.020 0.000 1.000 179 G CA 0.305 45.385 45.100 -0.033 0.000 0.664 179 G HN 0.941 nan 8.290 nan 0.000 0.513 180 K N -0.862 119.534 120.400 -0.007 0.000 2.149 180 K HA 0.827 5.146 4.320 -0.000 0.000 0.241 180 K C 0.068 176.675 176.600 0.011 0.000 1.083 180 K CA -1.116 55.171 56.287 -0.001 0.000 0.885 180 K CB 1.209 33.707 32.500 -0.003 0.000 1.374 180 K HN 0.426 nan 8.250 nan 0.000 0.511 181 R N -1.469 119.032 120.500 0.001 0.000 2.832 181 R HA 0.522 4.862 4.340 -0.000 0.000 0.271 181 R C 0.127 176.413 176.300 -0.024 0.000 0.996 181 R CA 0.021 56.120 56.100 -0.002 0.000 0.977 181 R CB 1.351 31.641 30.300 -0.017 0.000 1.168 181 R HN 0.908 nan 8.270 nan 0.000 0.482 182 G N 0.849 109.624 108.800 -0.041 0.000 2.143 182 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.248 182 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.248 182 G C 0.035 174.872 174.900 -0.105 0.000 0.991 182 G CA 0.070 45.105 45.100 -0.108 0.000 0.689 182 G HN 0.738 nan 8.290 nan 0.000 0.522 183 C N -0.095 119.177 119.300 -0.046 0.000 2.634 183 C HA 0.223 4.683 4.460 -0.000 0.000 0.417 183 C C 2.319 177.238 174.990 -0.120 0.000 1.334 183 C CA 0.302 59.288 59.018 -0.053 0.000 1.829 183 C CB 0.165 27.916 27.740 0.018 0.000 2.665 183 C HN 0.643 nan 8.230 nan 0.000 0.614 184 L N 2.421 123.564 121.223 -0.134 0.000 2.051 184 L HA -0.176 4.164 4.340 -0.000 0.000 0.214 184 L C 2.418 179.213 176.870 -0.126 0.000 1.076 184 L CA 2.156 56.917 54.840 -0.132 0.000 0.758 184 L CB -0.905 41.092 42.059 -0.102 0.000 0.890 184 L HN 0.868 nan 8.230 nan 0.000 0.433 185 E N -1.233 118.859 120.200 -0.181 0.000 2.160 185 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 185 E C 1.927 178.486 176.600 -0.070 0.000 0.991 185 E CA 1.602 57.908 56.400 -0.158 0.000 0.810 185 E CB -0.126 29.413 29.700 -0.268 0.000 0.742 185 E HN 0.764 nan 8.360 nan 0.000 0.466 186 T N -1.966 112.565 114.554 -0.039 0.000 2.977 186 T HA -0.098 4.252 4.350 -0.000 0.000 0.271 186 T C 1.645 176.375 174.700 0.050 0.000 1.105 186 T CA 1.215 63.329 62.100 0.024 0.000 1.116 186 T CB 0.030 68.973 68.868 0.125 0.000 0.878 186 T HN 0.155 nan 8.240 nan 0.000 0.509 187 V N -1.499 118.424 119.914 0.015 0.000 3.502 187 V HA 0.496 4.616 4.120 -0.000 0.000 0.288 187 V C 1.693 177.846 176.094 0.097 0.000 1.461 187 V CA 0.383 62.725 62.300 0.070 0.000 1.029 187 V CB 0.118 31.906 31.823 -0.058 0.000 0.843 187 V HN 0.561 nan 8.190 nan 0.000 0.438 188 S N -0.166 115.564 115.700 0.050 0.000 2.787 188 S HA 0.262 4.732 4.470 -0.000 0.000 0.255 188 S C 0.895 175.512 174.600 0.028 0.000 1.051 188 S CA 0.402 58.641 58.200 0.064 0.000 1.124 188 S CB -0.039 63.193 63.200 0.053 0.000 1.104 188 S HN 0.868 nan 8.310 nan 0.000 0.623 189 S N 1.367 117.069 115.700 0.003 0.000 2.634 189 S HA 0.762 5.232 4.470 -0.000 0.000 0.261 189 S C 1.638 176.250 174.600 0.020 0.000 1.271 189 S CA -0.191 58.006 58.200 -0.006 0.000 0.985 189 S CB 0.596 63.785 63.200 -0.019 0.000 0.968 189 S HN 0.684 nan 8.310 nan 0.000 0.568 190 A N 0.888 123.718 122.820 0.016 0.000 1.903 190 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 190 A C 2.288 179.891 177.584 0.030 0.000 1.191 190 A CA 2.510 54.566 52.037 0.030 0.000 0.638 190 A CB -1.955 17.057 19.000 0.020 0.000 0.823 190 A HN 0.864 nan 8.150 nan 0.000 0.451 191 T N -0.971 113.589 114.554 0.011 0.000 2.904 191 T HA 0.069 4.419 4.350 -0.000 0.000 0.267 191 T C 1.871 176.561 174.700 -0.017 0.000 1.059 191 T CA 1.305 63.403 62.100 -0.003 0.000 1.137 191 T CB -0.407 68.453 68.868 -0.013 0.000 0.879 191 T HN 0.607 nan 8.240 nan 0.000 0.467 192 G N 0.722 109.518 108.800 -0.008 0.000 2.408 192 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 192 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 192 G C 1.664 176.584 174.900 0.034 0.000 1.150 192 G CA 0.775 45.870 45.100 -0.008 0.000 0.776 192 G HN 0.432 nan 8.290 nan 0.000 0.542 193 V N 0.556 120.508 119.914 0.064 0.000 2.343 193 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 193 V C 3.016 179.144 176.094 0.057 0.000 1.051 193 V CA 1.479 63.834 62.300 0.090 0.000 1.036 193 V CB -0.433 31.471 31.823 0.135 0.000 0.654 193 V HN 0.243 nan 8.190 nan 0.000 0.451 194 V N -0.111 119.827 119.914 0.040 0.000 2.287 194 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 194 V C 2.574 178.676 176.094 0.013 0.000 1.053 194 V CA 2.551 64.867 62.300 0.027 0.000 1.027 194 V CB -0.748 31.085 31.823 0.017 0.000 0.646 194 V HN 0.483 nan 8.190 nan 0.000 0.447 195 R N -0.389 120.092 120.500 -0.030 0.000 2.081 195 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 195 R C 2.178 178.514 176.300 0.061 0.000 1.131 195 R CA 1.593 57.639 56.100 -0.090 0.000 0.960 195 R CB -0.344 29.746 30.300 -0.351 0.000 0.856 195 R HN 0.389 nan 8.270 nan 0.000 0.436 196 V N 0.609 120.597 119.914 0.123 0.000 2.407 196 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 196 V C 2.316 178.529 176.094 0.198 0.000 1.055 196 V CA 1.883 64.343 62.300 0.266 0.000 1.049 196 V CB -0.413 31.548 31.823 0.230 0.000 0.662 196 V HN 0.548 nan 8.190 nan 0.000 0.455 197 A N -0.136 122.744 122.820 0.101 0.000 1.897 197 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 197 A C 2.312 180.028 177.584 0.219 0.000 1.181 197 A CA 1.457 53.551 52.037 0.095 0.000 0.620 197 A CB -0.457 18.554 19.000 0.019 0.000 0.821 197 A HN 0.473 nan 8.150 nan 0.000 0.443 198 R N -0.901 119.652 120.500 0.088 0.000 2.133 198 R HA -0.163 4.177 4.340 -0.000 0.000 0.247 198 R C 1.915 178.133 176.300 -0.136 0.000 1.151 198 R CA 1.825 57.880 56.100 -0.075 0.000 0.971 198 R CB -0.401 29.753 30.300 -0.243 0.000 0.866 198 R HN 0.665 nan 8.270 nan 0.000 0.447 199 H N -0.757 118.417 119.070 0.173 0.000 2.562 199 H HA 0.106 4.662 4.556 -0.000 0.000 0.267 199 H C 1.791 177.241 175.328 0.204 0.000 0.959 199 H CA 0.639 56.810 56.048 0.204 0.000 1.204 199 H CB 0.410 30.363 29.762 0.317 0.000 1.430 199 H HN 0.176 nan 8.280 nan 0.000 0.545 200 L N 0.301 121.715 121.223 0.318 0.000 2.509 200 L HA -0.041 4.299 4.340 -0.000 0.000 0.222 200 L C 2.573 179.683 176.870 0.400 0.000 1.123 200 L CA 0.210 55.239 54.840 0.315 0.000 0.856 200 L CB -0.029 42.181 42.059 0.253 0.000 0.985 200 L HN 0.142 nan 8.230 nan 0.000 0.456 201 S N 1.152 117.048 115.700 0.326 0.000 2.365 201 S HA -0.272 4.198 4.470 -0.000 0.000 0.225 201 S C 1.860 176.483 174.600 0.039 0.000 1.039 201 S CA 1.961 60.187 58.200 0.043 0.000 1.033 201 S CB -0.180 62.982 63.200 -0.063 0.000 0.887 201 S HN 0.684 nan 8.310 nan 0.000 0.447 202 E N 0.312 120.557 120.200 0.074 0.000 2.331 202 E HA -0.159 4.191 4.350 -0.000 0.000 0.199 202 E C 1.233 177.887 176.600 0.091 0.000 1.008 202 E CA 1.310 57.748 56.400 0.064 0.000 0.843 202 E CB -0.372 29.370 29.700 0.070 0.000 0.761 202 E HN 0.720 nan 8.360 nan 0.000 0.507 203 E N -0.119 120.176 120.200 0.158 0.000 2.444 203 E HA 0.116 4.466 4.350 -0.000 0.000 0.191 203 E C -0.866 175.873 176.600 0.231 0.000 1.041 203 E CA -0.260 56.239 56.400 0.164 0.000 0.883 203 E CB 0.168 29.973 29.700 0.175 0.000 1.024 203 E HN 0.198 nan 8.360 nan 0.000 0.470 204 F N 0.320 120.291 119.950 0.035 0.000 2.610 204 F HA 0.416 4.943 4.527 -0.000 0.000 0.355 204 F C 0.619 176.382 175.800 -0.062 0.000 1.140 204 F CA -0.605 57.404 58.000 0.015 0.000 1.037 204 F CB 1.081 40.102 39.000 0.036 0.000 1.287 204 F HN -0.125 nan 8.300 nan 0.000 0.457 205 A N 3.951 126.527 122.820 -0.407 0.000 2.167 205 A HA 0.324 4.644 4.320 -0.000 0.000 0.214 205 A C 1.383 178.728 177.584 -0.398 0.000 1.151 205 A CA 0.802 52.654 52.037 -0.310 0.000 0.735 205 A CB -0.832 18.040 19.000 -0.214 0.000 0.802 205 A HN 0.794 nan 8.150 nan 0.000 0.467 206 G N -0.001 108.302 108.800 -0.829 0.000 2.494 206 G HA2 0.443 4.403 3.960 -0.000 0.000 0.270 206 G HA3 0.443 4.403 3.960 -0.000 0.000 0.270 206 G C -0.807 174.062 174.900 -0.052 0.000 1.423 206 G CA 0.272 45.077 45.100 -0.493 0.000 1.055 206 G HN 0.409 nan 8.290 nan 0.000 0.536 207 D N -1.933 118.543 120.400 0.127 0.000 2.964 207 D HA 0.500 5.140 4.640 -0.000 0.000 0.234 207 D C -0.537 175.828 176.300 0.107 0.000 1.223 207 D CA -0.536 53.533 54.000 0.115 0.000 0.889 207 D CB 1.513 42.318 40.800 0.008 0.000 1.609 207 D HN 0.612 nan 8.370 nan 0.000 0.523 208 S N 0.674 116.386 115.700 0.020 0.000 2.588 208 S HA 0.375 4.845 4.470 -0.000 0.000 0.275 208 S C 0.680 175.189 174.600 -0.151 0.000 1.130 208 S CA -0.767 57.400 58.200 -0.055 0.000 0.855 208 S CB 2.349 65.501 63.200 -0.081 0.000 1.116 208 S HN 0.452 nan 8.310 nan 0.000 0.472 209 E N -0.393 119.688 120.200 -0.198 0.000 2.118 209 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 209 E C 1.687 177.985 176.600 -0.504 0.000 0.992 209 E CA 1.245 57.486 56.400 -0.266 0.000 0.804 209 E CB -0.139 29.498 29.700 -0.105 0.000 0.741 209 E HN 0.595 nan 8.360 nan 0.000 0.458 210 L N 1.403 122.146 121.223 -0.801 0.000 2.027 210 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 210 L C 2.165 178.921 176.870 -0.191 0.000 1.074 210 L CA 1.886 56.330 54.840 -0.659 0.000 0.745 210 L CB -0.460 41.246 42.059 -0.587 0.000 0.898 210 L HN -0.059 nan 8.230 nan 0.000 0.433 211 K N -0.998 119.289 120.400 -0.189 0.000 2.026 211 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 211 K C 2.183 178.648 176.600 -0.225 0.000 1.048 211 K CA 1.608 57.666 56.287 -0.382 0.000 0.929 211 K CB -0.277 31.807 32.500 -0.693 0.000 0.713 211 K HN 0.463 nan 8.250 nan 0.000 0.439 212 Q N 0.275 119.971 119.800 -0.174 0.000 2.077 212 Q HA -0.193 4.146 4.340 -0.000 0.000 0.206 212 Q C 1.909 177.860 176.000 -0.081 0.000 0.989 212 Q CA 2.070 57.806 55.803 -0.112 0.000 0.853 212 Q CB -0.195 28.490 28.738 -0.088 0.000 0.907 212 Q HN 0.457 nan 8.270 nan 0.000 0.418 213 A N 0.713 123.487 122.820 -0.078 0.000 1.898 213 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 213 A C 2.037 179.610 177.584 -0.018 0.000 1.181 213 A CA 0.985 53.003 52.037 -0.032 0.000 0.620 213 A CB -0.458 18.539 19.000 -0.005 0.000 0.819 213 A HN 0.383 nan 8.150 nan 0.000 0.442 214 I N 0.741 121.301 120.570 -0.017 0.000 2.127 214 I HA -0.222 3.948 4.170 -0.000 0.000 0.241 214 I C 1.763 177.864 176.117 -0.026 0.000 1.075 214 I CA 1.757 63.061 61.300 0.007 0.000 1.334 214 I CB -1.403 36.646 38.000 0.081 0.000 1.040 214 I HN 0.296 nan 8.210 nan 0.000 0.405 215 D N 0.755 121.120 120.400 -0.058 0.000 2.178 215 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 215 D C 1.584 177.855 176.300 -0.048 0.000 0.980 215 D CA 0.979 54.938 54.000 -0.068 0.000 0.842 215 D CB -0.232 40.511 40.800 -0.094 0.000 0.948 215 D HN 0.314 nan 8.370 nan 0.000 0.472 216 D N -0.567 119.810 120.400 -0.038 0.000 2.371 216 D HA 0.037 4.676 4.640 -0.000 0.000 0.221 216 D C 1.528 177.818 176.300 -0.017 0.000 0.986 216 D CA 0.966 54.951 54.000 -0.025 0.000 0.899 216 D CB 0.310 41.099 40.800 -0.018 0.000 0.902 216 D HN 0.319 nan 8.370 nan 0.000 0.530 217 G N 0.354 109.143 108.800 -0.018 0.000 2.144 217 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 217 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 217 G C 0.269 175.168 174.900 -0.002 0.000 0.988 217 G CA -0.345 44.747 45.100 -0.013 0.000 0.659 217 G HN 0.220 nan 8.290 nan 0.000 0.522 218 Q N 0.985 120.788 119.800 0.005 0.000 2.288 218 Q HA 0.254 4.594 4.340 -0.000 0.000 0.254 218 Q C -0.316 175.698 176.000 0.023 0.000 0.932 218 Q CA -0.076 55.737 55.803 0.018 0.000 0.902 218 Q CB 0.622 29.376 28.738 0.028 0.000 1.203 218 Q HN 0.382 nan 8.270 nan 0.000 0.415 219 D N 3.489 123.904 120.400 0.025 0.000 2.741 219 D HA 0.084 4.724 4.640 -0.000 0.000 0.233 219 D C -0.172 176.154 176.300 0.043 0.000 1.160 219 D CA -0.063 53.954 54.000 0.028 0.000 1.003 219 D CB 0.259 41.070 40.800 0.019 0.000 1.064 219 D HN 0.194 nan 8.370 nan 0.000 0.503 220 V N 1.763 121.713 119.914 0.060 0.000 2.673 220 V HA -0.056 4.064 4.120 -0.000 0.000 0.303 220 V C 1.325 177.471 176.094 0.087 0.000 1.046 220 V CA -0.326 62.027 62.300 0.088 0.000 1.126 220 V CB 0.805 32.703 31.823 0.125 0.000 0.934 220 V HN 0.436 nan 8.190 nan 0.000 0.487 221 S N 3.704 119.455 115.700 0.085 0.000 2.576 221 S HA 0.078 4.548 4.470 -0.000 0.000 0.272 221 S C 1.295 175.966 174.600 0.119 0.000 1.352 221 S CA 0.132 58.380 58.200 0.079 0.000 1.021 221 S CB 0.972 64.206 63.200 0.057 0.000 0.887 221 S HN 0.689 nan 8.310 nan 0.000 0.542 222 S N 1.201 116.977 115.700 0.126 0.000 2.382 222 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 222 S C 1.845 176.617 174.600 0.288 0.000 1.027 222 S CA 1.167 59.500 58.200 0.223 0.000 0.991 222 S CB -0.422 62.880 63.200 0.170 0.000 0.823 222 S HN 0.764 nan 8.310 nan 0.000 0.469 223 K N 0.818 121.300 120.400 0.138 0.000 2.057 223 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 223 K C 1.430 178.094 176.600 0.107 0.000 1.049 223 K CA 1.734 58.082 56.287 0.102 0.000 0.931 223 K CB -0.281 32.231 32.500 0.021 0.000 0.714 223 K HN 0.228 nan 8.250 nan 0.000 0.440 224 D N 0.093 120.540 120.400 0.077 0.000 2.149 224 D HA -0.152 4.487 4.640 -0.000 0.000 0.198 224 D C 1.836 178.223 176.300 0.145 0.000 0.990 224 D CA 0.921 54.937 54.000 0.027 0.000 0.839 224 D CB -0.014 40.829 40.800 0.073 0.000 0.948 224 D HN -0.031 nan 8.370 nan 0.000 0.460 225 V N 0.090 120.144 119.914 0.233 0.000 2.295 225 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 225 V C 1.940 178.085 176.094 0.086 0.000 1.049 225 V CA 1.449 63.871 62.300 0.203 0.000 1.024 225 V CB -0.573 31.317 31.823 0.111 0.000 0.648 225 V HN 0.175 nan 8.190 nan 0.000 0.447 226 F N 0.280 120.260 119.950 0.050 0.000 2.134 226 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 226 F C 2.549 178.238 175.800 -0.185 0.000 1.097 226 F CA 2.028 60.028 58.000 0.001 0.000 1.264 226 F CB -0.277 38.765 39.000 0.070 0.000 1.001 226 F HN 0.164 nan 8.300 nan 0.000 0.479 227 E N -0.027 120.165 120.200 -0.014 0.000 2.077 227 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 227 E C 2.166 178.620 176.600 -0.244 0.000 0.989 227 E CA 1.308 57.594 56.400 -0.191 0.000 0.800 227 E CB -0.280 29.282 29.700 -0.230 0.000 0.746 227 E HN 0.406 nan 8.360 nan 0.000 0.452 228 F N 0.606 120.497 119.950 -0.098 0.000 2.171 228 F HA -0.196 4.331 4.527 -0.000 0.000 0.300 228 F C 2.435 178.154 175.800 -0.134 0.000 1.090 228 F CA 0.902 58.848 58.000 -0.090 0.000 1.293 228 F CB -0.242 38.724 39.000 -0.058 0.000 1.013 228 F HN 0.134 nan 8.300 nan 0.000 0.486 229 A N -0.136 122.668 122.820 -0.028 0.000 1.858 229 A HA -0.255 4.064 4.320 -0.000 0.000 0.216 229 A C 2.062 179.448 177.584 -0.330 0.000 1.190 229 A CA 1.889 53.854 52.037 -0.121 0.000 0.617 229 A CB -0.989 17.956 19.000 -0.093 0.000 0.827 229 A HN 0.413 nan 8.150 nan 0.000 0.443 230 E N -0.385 119.316 120.200 -0.833 0.000 2.070 230 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 230 E C 1.802 178.255 176.600 -0.246 0.000 1.004 230 E CA 1.718 57.615 56.400 -0.838 0.000 0.805 230 E CB -0.107 29.131 29.700 -0.769 0.000 0.744 230 E HN 0.458 nan 8.360 nan 0.000 0.451 231 K N -1.236 119.063 120.400 -0.167 0.000 2.574 231 K HA -0.032 4.288 4.320 -0.000 0.000 0.193 231 K C 0.742 177.363 176.600 0.035 0.000 1.035 231 K CA 0.846 57.103 56.287 -0.050 0.000 0.982 231 K CB 0.137 32.603 32.500 -0.058 0.000 0.795 231 K HN 0.370 nan 8.250 nan 0.000 0.491 232 G N 0.428 109.264 108.800 0.061 0.000 2.163 232 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.213 232 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.213 232 G C -0.502 174.539 174.900 0.235 0.000 0.991 232 G CA -0.004 45.185 45.100 0.149 0.000 0.653 232 G HN 0.414 nan 8.290 nan 0.000 0.518 233 D N 0.418 120.931 120.400 0.188 0.000 2.363 233 D HA 0.252 4.892 4.640 -0.000 0.000 0.263 233 D C 1.541 177.963 176.300 0.204 0.000 1.258 233 D CA -0.293 53.809 54.000 0.170 0.000 0.907 233 D CB 0.291 41.175 40.800 0.141 0.000 1.107 233 D HN 0.314 nan 8.370 nan 0.000 0.495 234 H N 3.352 122.457 119.070 0.059 0.000 2.457 234 H HA -0.115 4.441 4.556 -0.000 0.000 0.297 234 H C 1.263 176.532 175.328 -0.099 0.000 1.092 234 H CA 0.788 56.889 56.048 0.087 0.000 1.309 234 H CB -0.190 29.742 29.762 0.283 0.000 1.382 234 H HN 0.490 nan 8.280 nan 0.000 0.535 235 F N 0.879 120.562 119.950 -0.446 0.000 2.118 235 F HA 0.050 4.577 4.527 -0.000 0.000 0.293 235 F C 2.475 178.071 175.800 -0.340 0.000 1.102 235 F CA 1.019 58.565 58.000 -0.757 0.000 1.247 235 F CB -0.742 37.632 39.000 -1.044 0.000 1.017 235 F HN 0.111 nan 8.300 nan 0.000 0.475 236 A N 0.945 123.573 122.820 -0.321 0.000 1.997 236 A HA -0.109 4.211 4.320 -0.000 0.000 0.221 236 A C 1.503 178.934 177.584 -0.255 0.000 1.172 236 A CA 1.151 53.011 52.037 -0.295 0.000 0.645 236 A CB -1.243 17.723 19.000 -0.057 0.000 0.813 236 A HN 0.379 nan 8.150 nan 0.000 0.454 240 V N 1.296 121.020 119.914 -0.316 0.000 2.250 240 V HA -0.349 3.771 4.120 -0.000 0.000 0.250 240 V C 2.315 178.365 176.094 -0.073 0.000 1.060 240 V CA 2.939 65.038 62.300 -0.336 0.000 1.030 240 V CB -0.536 31.029 31.823 -0.429 0.000 0.643 240 V HN 0.682 nan 8.190 nan 0.000 0.445 241 D N -0.588 119.790 120.400 -0.036 0.000 2.116 241 D HA -0.229 4.411 4.640 -0.000 0.000 0.193 241 D C 2.345 178.629 176.300 -0.026 0.000 0.998 241 D CA 1.785 55.821 54.000 0.060 0.000 0.836 241 D CB -0.081 40.740 40.800 0.036 0.000 0.951 241 D HN 0.252 nan 8.370 nan 0.000 0.449 242 R N 0.489 120.938 120.500 -0.085 0.000 2.081 242 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 242 R C 2.305 178.588 176.300 -0.028 0.000 1.131 242 R CA 1.000 57.014 56.100 -0.143 0.000 0.960 242 R CB -0.835 29.423 30.300 -0.069 0.000 0.856 242 R HN 0.053 nan 8.270 nan 0.000 0.436 243 V N -0.551 119.416 119.914 0.087 0.000 2.343 243 V HA -0.294 3.825 4.120 -0.000 0.000 0.247 243 V C 2.323 178.544 176.094 0.212 0.000 1.051 243 V CA 1.965 64.397 62.300 0.220 0.000 1.036 243 V CB -0.408 31.548 31.823 0.222 0.000 0.654 243 V HN 0.497 nan 8.190 nan 0.000 0.451 244 C N -0.925 118.474 119.300 0.165 0.000 2.464 244 C HA -0.002 4.458 4.460 -0.000 0.000 0.278 244 C C 2.476 177.497 174.990 0.051 0.000 1.375 244 C CA 0.110 59.250 59.018 0.204 0.000 1.761 244 C CB -1.214 26.716 27.740 0.316 0.000 1.944 244 C HN 0.659 nan 8.230 nan 0.000 0.509 245 F N 1.224 120.841 119.950 -0.555 0.000 2.065 245 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 245 F C 2.196 177.834 175.800 -0.271 0.000 1.112 245 F CA 2.037 59.483 58.000 -0.923 0.000 1.212 245 F CB -0.548 37.825 39.000 -1.045 0.000 0.975 245 F HN 0.242 nan 8.300 nan 0.000 0.476 246 Y N 0.301 120.604 120.300 0.005 0.000 2.220 246 Y HA -0.112 4.438 4.550 -0.000 0.000 0.291 246 Y C 2.309 178.165 175.900 -0.073 0.000 1.129 246 Y CA 1.390 59.461 58.100 -0.048 0.000 1.161 246 Y CB -1.010 37.495 38.460 0.075 0.000 0.997 246 Y HN 0.075 nan 8.280 nan 0.000 0.522 247 L N -0.981 120.338 121.223 0.161 0.000 2.083 247 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 247 L C 2.659 179.598 176.870 0.115 0.000 1.083 247 L CA 1.453 56.359 54.840 0.110 0.000 0.752 247 L CB -1.060 41.067 42.059 0.114 0.000 0.899 247 L HN 0.286 nan 8.230 nan 0.000 0.433 248 G N -0.095 108.792 108.800 0.144 0.000 2.422 248 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 248 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 248 G C 1.570 176.610 174.900 0.233 0.000 1.146 248 G CA 0.705 45.966 45.100 0.269 0.000 0.769 248 G HN 0.213 nan 8.290 nan 0.000 0.547 249 L N 1.275 122.458 121.223 -0.067 0.000 2.017 249 L HA 0.191 4.531 4.340 -0.000 0.000 0.208 249 L C 3.005 179.766 176.870 -0.182 0.000 1.073 249 L CA 2.229 56.809 54.840 -0.434 0.000 0.745 249 L CB -0.711 40.873 42.059 -0.791 0.000 0.894 249 L HN 0.218 nan 8.230 nan 0.000 0.432 250 A N -1.248 121.527 122.820 -0.074 0.000 1.872 250 A HA -0.158 4.162 4.320 -0.000 0.000 0.214 250 A C 2.313 179.917 177.584 0.033 0.000 1.187 250 A CA 2.067 54.085 52.037 -0.031 0.000 0.614 250 A CB -1.287 17.702 19.000 -0.019 0.000 0.826 250 A HN 0.595 nan 8.150 nan 0.000 0.442 251 T N -2.649 111.969 114.554 0.106 0.000 2.904 251 T HA 0.054 4.404 4.350 -0.000 0.000 0.267 251 T C 1.889 176.808 174.700 0.364 0.000 1.059 251 T CA 1.435 63.654 62.100 0.198 0.000 1.137 251 T CB -0.789 68.190 68.868 0.186 0.000 0.879 251 T HN 0.388 nan 8.240 nan 0.000 0.467 252 G N 1.522 110.491 108.800 0.282 0.000 2.418 252 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.217 252 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.217 252 G C 1.593 176.462 174.900 -0.051 0.000 1.158 252 G CA 0.773 45.845 45.100 -0.047 0.000 0.771 252 G HN 0.632 nan 8.290 nan 0.000 0.545 253 N N -0.256 118.435 118.700 -0.014 0.000 2.331 253 N HA 0.082 4.822 4.740 -0.000 0.000 0.180 253 N C 2.196 177.721 175.510 0.025 0.000 1.019 253 N CA 0.067 53.108 53.050 -0.015 0.000 0.881 253 N CB -0.074 38.385 38.487 -0.046 0.000 0.972 253 N HN 0.226 nan 8.380 nan 0.000 0.435 254 L N 0.217 121.473 121.223 0.054 0.000 2.046 254 L HA -0.100 4.239 4.340 -0.000 0.000 0.208 254 L C 2.538 179.465 176.870 0.095 0.000 1.077 254 L CA 1.173 56.055 54.840 0.070 0.000 0.747 254 L CB -0.714 41.388 42.059 0.073 0.000 0.896 254 L HN 0.267 nan 8.230 nan 0.000 0.432 255 G N -0.226 108.670 108.800 0.160 0.000 2.421 255 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 255 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 255 G C 1.366 176.257 174.900 -0.014 0.000 1.171 255 G CA 0.581 45.769 45.100 0.145 0.000 0.775 255 G HN 0.313 nan 8.290 nan 0.000 0.543 256 N N 0.383 119.052 118.700 -0.052 0.000 2.205 256 N HA -0.082 4.658 4.740 -0.000 0.000 0.186 256 N C 2.163 177.773 175.510 0.167 0.000 1.015 256 N CA 1.639 54.711 53.050 0.037 0.000 0.862 256 N CB -0.373 38.193 38.487 0.130 0.000 0.986 256 N HN 0.263 nan 8.380 nan 0.000 0.429 257 T N 0.177 114.789 114.554 0.098 0.000 3.010 257 T HA 0.238 4.588 4.350 -0.000 0.000 0.252 257 T C 1.923 176.668 174.700 0.075 0.000 1.047 257 T CA 0.340 62.494 62.100 0.089 0.000 1.140 257 T CB 0.414 69.316 68.868 0.056 0.000 0.885 257 T HN 0.075 nan 8.240 nan 0.000 0.464 258 L N 0.292 121.552 121.223 0.062 0.000 2.717 258 L HA 0.363 4.703 4.340 -0.000 0.000 0.239 258 L C 0.529 177.426 176.870 0.046 0.000 1.086 258 L CA -0.122 54.748 54.840 0.049 0.000 0.897 258 L CB 0.005 42.088 42.059 0.040 0.000 1.214 258 L HN 0.152 nan 8.230 nan 0.000 0.508 259 N N 0.748 119.474 118.700 0.043 0.000 2.705 259 N HA -0.120 4.620 4.740 -0.000 0.000 0.255 259 N C -2.281 173.248 175.510 0.032 0.000 1.008 259 N CA 0.163 53.230 53.050 0.028 0.000 0.742 259 N CB -0.538 37.964 38.487 0.025 0.000 0.906 259 N HN 0.191 nan 8.380 nan 0.000 0.541 260 P HA 0.140 nan 4.420 nan 0.000 0.274 260 P C 0.493 177.800 177.300 0.011 0.000 1.246 260 P CA -0.191 62.922 63.100 0.021 0.000 0.795 260 P CB 0.682 32.393 31.700 0.019 0.000 1.006 261 D N 0.290 120.692 120.400 0.004 0.000 2.144 261 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 261 D C 0.287 176.574 176.300 -0.021 0.000 0.984 261 D CA 1.169 55.166 54.000 -0.003 0.000 0.834 261 D CB 0.105 40.904 40.800 -0.001 0.000 0.955 261 D HN 0.444 nan 8.370 nan 0.000 0.465 262 S N -1.535 114.149 115.700 -0.026 0.000 2.556 262 S HA 0.546 5.016 4.470 -0.000 0.000 0.271 262 S C -1.100 173.467 174.600 -0.054 0.000 1.135 262 S CA -1.052 57.113 58.200 -0.057 0.000 0.858 262 S CB 1.925 65.098 63.200 -0.044 0.000 1.114 262 S HN -0.122 nan 8.310 nan 0.000 0.468 263 V N 2.372 122.217 119.914 -0.114 0.000 2.350 263 V HA 0.458 4.578 4.120 -0.000 0.000 0.276 263 V C -0.428 175.624 176.094 -0.071 0.000 1.028 263 V CA -0.578 61.665 62.300 -0.095 0.000 0.860 263 V CB 1.167 32.889 31.823 -0.167 0.000 0.990 263 V HN 0.789 nan 8.190 nan 0.000 0.453 264 V N 6.982 126.907 119.914 0.018 0.000 2.370 264 V HA 0.444 4.564 4.120 -0.000 0.000 0.279 264 V C 0.021 176.133 176.094 0.030 0.000 1.029 264 V CA -0.377 61.973 62.300 0.082 0.000 0.870 264 V CB 1.447 33.404 31.823 0.225 0.000 0.984 264 V HN 0.668 nan 8.190 nan 0.000 0.451 265 I N 4.692 125.246 120.570 -0.028 0.000 2.315 265 I HA 0.670 4.840 4.170 -0.000 0.000 0.291 265 I C 0.888 176.980 176.117 -0.041 0.000 1.006 265 I CA 0.393 61.625 61.300 -0.113 0.000 1.265 265 I CB 1.190 39.126 38.000 -0.107 0.000 1.387 265 I HN 0.735 nan 8.210 nan 0.000 0.475 266 G N 3.119 111.842 108.800 -0.128 0.000 3.105 266 G HA2 0.828 4.788 3.960 -0.000 0.000 0.277 266 G HA3 0.828 4.788 3.960 -0.000 0.000 0.277 266 G C -0.382 174.504 174.900 -0.023 0.000 1.375 266 G CA -0.534 44.617 45.100 0.085 0.000 0.962 266 G HN 0.995 nan 8.290 nan 0.000 0.541 267 G N -2.116 106.722 108.800 0.063 0.000 2.710 267 G HA2 0.362 4.322 3.960 -0.000 0.000 0.668 267 G HA3 0.362 4.322 3.960 -0.000 0.000 0.668 267 G C 1.114 176.008 174.900 -0.010 0.000 1.320 267 G CA 0.333 45.443 45.100 0.017 0.000 0.860 267 G HN 1.827 nan 8.290 nan 0.000 0.538 268 G N -1.033 107.757 108.800 -0.016 0.000 2.440 268 G HA2 0.046 4.006 3.960 -0.000 0.000 0.218 268 G HA3 0.046 4.006 3.960 -0.000 0.000 0.218 268 G C 1.965 176.837 174.900 -0.047 0.000 1.154 268 G CA 2.565 47.653 45.100 -0.021 0.000 0.767 268 G HN 1.555 nan 8.290 nan 0.000 0.552 269 V N 1.934 121.806 119.914 -0.068 0.000 2.568 269 V HA -0.205 3.914 4.120 -0.000 0.000 0.253 269 V C 3.108 179.086 176.094 -0.193 0.000 1.072 269 V CA 2.188 64.409 62.300 -0.130 0.000 1.084 269 V CB -0.573 31.167 31.823 -0.138 0.000 0.676 269 V HN 0.626 nan 8.190 nan 0.000 0.469 270 S N 0.786 116.408 115.700 -0.131 0.000 2.515 270 S HA 0.019 4.489 4.470 -0.000 0.000 0.231 270 S C 2.018 176.562 174.600 -0.093 0.000 0.987 270 S CA 0.876 59.002 58.200 -0.122 0.000 0.936 270 S CB -0.262 62.898 63.200 -0.066 0.000 0.766 270 S HN 0.567 nan 8.310 nan 0.000 0.528 271 A N 1.884 124.659 122.820 -0.075 0.000 2.032 271 A HA 0.153 4.473 4.320 -0.000 0.000 0.221 271 A C 2.500 180.049 177.584 -0.058 0.000 1.165 271 A CA 1.654 53.660 52.037 -0.051 0.000 0.645 271 A CB -1.461 17.516 19.000 -0.038 0.000 0.807 271 A HN 0.978 nan 8.150 nan 0.000 0.453 272 A N -1.418 121.337 122.820 -0.108 0.000 2.024 272 A HA 0.313 4.633 4.320 -0.000 0.000 0.220 272 A C 2.071 179.642 177.584 -0.022 0.000 1.164 272 A CA 1.843 53.822 52.037 -0.097 0.000 0.643 272 A CB -1.193 17.608 19.000 -0.332 0.000 0.806 272 A HN 2.180 nan 8.150 nan 0.000 0.451 273 G N -1.047 107.727 108.800 -0.044 0.000 2.512 273 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.254 273 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.254 273 G C 0.585 175.510 174.900 0.042 0.000 1.199 273 G CA 0.893 45.995 45.100 0.003 0.000 0.941 273 G HN 0.648 nan 8.290 nan 0.000 0.569 274 E N -0.163 120.079 120.200 0.071 0.000 2.153 274 E HA 0.004 4.354 4.350 -0.000 0.000 0.194 274 E C 2.208 178.881 176.600 0.122 0.000 0.988 274 E CA 2.398 58.841 56.400 0.073 0.000 0.811 274 E CB -0.301 29.437 29.700 0.064 0.000 0.746 274 E HN 0.566 nan 8.360 nan 0.000 0.466 275 F N 0.019 120.000 119.950 0.051 0.000 2.146 275 F HA -0.094 4.432 4.527 -0.000 0.000 0.298 275 F C 1.925 177.829 175.800 0.174 0.000 1.096 275 F CA 1.360 59.427 58.000 0.111 0.000 1.275 275 F CB -0.239 38.850 39.000 0.150 0.000 1.008 275 F HN 0.230 nan 8.300 nan 0.000 0.480 276 L N 0.675 122.078 121.223 0.299 0.000 2.027 276 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 276 L C 2.574 179.469 176.870 0.041 0.000 1.074 276 L CA 1.735 56.663 54.840 0.146 0.000 0.745 276 L CB -0.933 40.962 42.059 -0.273 0.000 0.898 276 L HN 0.090 nan 8.230 nan 0.000 0.433 277 R N -0.676 119.823 120.500 -0.001 0.000 2.083 277 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 277 R C 2.529 178.812 176.300 -0.029 0.000 1.137 277 R CA 1.768 57.854 56.100 -0.024 0.000 0.951 277 R CB -0.623 29.659 30.300 -0.031 0.000 0.851 277 R HN 0.606 nan 8.270 nan 0.000 0.434 278 S N -0.151 115.522 115.700 -0.045 0.000 2.374 278 S HA -0.183 4.287 4.470 -0.000 0.000 0.227 278 S C 1.991 176.541 174.600 -0.084 0.000 1.037 278 S CA 1.562 59.717 58.200 -0.076 0.000 1.024 278 S CB -0.077 63.053 63.200 -0.115 0.000 0.861 278 S HN 0.301 nan 8.310 nan 0.000 0.456 279 R N 0.260 120.712 120.500 -0.080 0.000 2.100 279 R HA 0.272 4.612 4.340 -0.000 0.000 0.220 279 R C 2.332 178.697 176.300 0.108 0.000 1.091 279 R CA 1.075 57.153 56.100 -0.036 0.000 0.986 279 R CB -1.068 29.205 30.300 -0.046 0.000 0.888 279 R HN 0.338 nan 8.270 nan 0.000 0.444 280 V N 1.305 121.292 119.914 0.122 0.000 2.250 280 V HA -0.324 3.796 4.120 -0.000 0.000 0.250 280 V C 2.257 178.437 176.094 0.143 0.000 1.060 280 V CA 2.343 64.735 62.300 0.152 0.000 1.030 280 V CB -0.511 31.362 31.823 0.082 0.000 0.643 280 V HN 0.461 nan 8.190 nan 0.000 0.445 281 E N 0.308 120.535 120.200 0.046 0.000 2.085 281 E HA -0.320 4.030 4.350 -0.000 0.000 0.194 281 E C 2.357 179.004 176.600 0.079 0.000 0.994 281 E CA 1.884 58.308 56.400 0.041 0.000 0.801 281 E CB -0.176 29.506 29.700 -0.031 0.000 0.743 281 E HN 0.614 nan 8.360 nan 0.000 0.453 282 K N -0.465 119.920 120.400 -0.026 0.000 2.032 282 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 282 K C 1.911 178.372 176.600 -0.232 0.000 1.048 282 K CA 1.689 57.875 56.287 -0.169 0.000 0.927 282 K CB -0.227 32.088 32.500 -0.308 0.000 0.712 282 K HN 0.196 nan 8.250 nan 0.000 0.441 283 Y N -0.339 119.953 120.300 -0.014 0.000 2.286 283 Y HA -0.095 4.455 4.550 -0.000 0.000 0.293 283 Y C 2.079 177.954 175.900 -0.042 0.000 1.124 283 Y CA 1.007 59.051 58.100 -0.094 0.000 1.178 283 Y CB -0.570 37.892 38.460 0.002 0.000 1.010 283 Y HN 0.089 nan 8.280 nan 0.000 0.536 284 F N 1.266 121.280 119.950 0.107 0.000 2.087 284 F HA -0.366 4.161 4.527 -0.000 0.000 0.299 284 F C 2.290 178.087 175.800 -0.005 0.000 1.100 284 F CA 1.926 59.969 58.000 0.071 0.000 1.226 284 F CB -0.334 38.683 39.000 0.028 0.000 0.983 284 F HN 0.017 nan 8.300 nan 0.000 0.479 285 Q N 0.531 120.366 119.800 0.059 0.000 2.096 285 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 285 Q C 2.165 178.040 176.000 -0.208 0.000 0.982 285 Q CA 2.147 57.901 55.803 -0.081 0.000 0.850 285 Q CB -0.648 28.076 28.738 -0.022 0.000 0.901 285 Q HN 0.638 nan 8.270 nan 0.000 0.422 286 E N -0.615 119.409 120.200 -0.293 0.000 2.153 286 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 286 E C 1.038 177.372 176.600 -0.442 0.000 0.988 286 E CA 0.625 56.764 56.400 -0.435 0.000 0.811 286 E CB -0.011 29.293 29.700 -0.661 0.000 0.746 286 E HN 0.256 nan 8.360 nan 0.000 0.466 287 F N 0.436 120.298 119.950 -0.146 0.000 2.664 287 F HA 0.108 4.635 4.527 -0.000 0.000 0.303 287 F C 0.757 176.412 175.800 -0.242 0.000 1.092 287 F CA 0.067 57.964 58.000 -0.171 0.000 1.305 287 F CB 0.283 39.176 39.000 -0.178 0.000 1.054 287 F HN -0.208 nan 8.300 nan 0.000 0.565 288 T N -1.765 112.665 114.554 -0.206 0.000 2.885 288 T HA 0.561 4.911 4.350 -0.000 0.000 0.285 288 T C -0.305 174.303 174.700 -0.153 0.000 1.019 288 T CA -0.808 61.098 62.100 -0.322 0.000 1.010 288 T CB 1.618 70.041 68.868 -0.742 0.000 1.022 288 T HN 0.054 nan 8.240 nan 0.000 0.466 289 F N 0.674 120.563 119.950 -0.101 0.000 2.410 289 F HA 0.497 5.024 4.527 -0.000 0.000 0.334 289 F C -1.924 173.847 175.800 -0.050 0.000 1.134 289 F CA -2.581 55.384 58.000 -0.058 0.000 1.227 289 F CB -0.568 38.411 39.000 -0.036 0.000 1.194 289 F HN 0.303 nan 8.300 nan 0.000 0.571 290 P HA -0.236 nan 4.420 nan 0.000 0.216 290 P C 1.334 178.639 177.300 0.008 0.000 1.157 290 P CA 2.393 65.528 63.100 0.057 0.000 0.880 290 P CB -0.035 31.721 31.700 0.095 0.000 0.791 291 Q N -0.993 118.861 119.800 0.088 0.000 2.135 291 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 291 Q C 2.020 177.940 176.000 -0.135 0.000 0.981 291 Q CA 1.307 57.129 55.803 0.031 0.000 0.856 291 Q CB -0.577 28.272 28.738 0.186 0.000 0.902 291 Q HN 0.146 nan 8.270 nan 0.000 0.425 292 V N 0.401 120.054 119.914 -0.434 0.000 2.488 292 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 292 V C 2.055 178.057 176.094 -0.154 0.000 1.046 292 V CA 1.478 63.542 62.300 -0.393 0.000 1.053 292 V CB -0.419 30.963 31.823 -0.735 0.000 0.679 292 V HN 0.278 nan 8.190 nan 0.000 0.458 293 R N 0.693 121.088 120.500 -0.175 0.000 2.117 293 R HA -0.174 4.166 4.340 -0.000 0.000 0.243 293 R C 1.617 177.933 176.300 0.027 0.000 1.143 293 R CA 2.027 58.101 56.100 -0.043 0.000 0.968 293 R CB -0.390 29.871 30.300 -0.065 0.000 0.863 293 R HN 0.628 nan 8.270 nan 0.000 0.444 294 N N -0.754 117.943 118.700 -0.005 0.000 2.270 294 N HA -0.010 4.730 4.740 -0.000 0.000 0.198 294 N C 0.743 176.260 175.510 0.011 0.000 1.117 294 N CA 0.375 53.430 53.050 0.008 0.000 0.845 294 N CB 0.714 39.203 38.487 0.004 0.000 0.980 294 N HN 0.179 nan 8.380 nan 0.000 0.486 295 S N -1.701 114.008 115.700 0.016 0.000 3.325 295 S HA 0.081 4.551 4.470 -0.000 0.000 0.254 295 S C 0.706 175.319 174.600 0.023 0.000 1.084 295 S CA -0.229 57.979 58.200 0.014 0.000 0.786 295 S CB 0.017 63.220 63.200 0.005 0.000 0.849 295 S HN -0.125 nan 8.310 nan 0.000 0.483 296 T N 3.632 118.220 114.554 0.057 0.000 2.834 296 T HA 0.363 4.712 4.350 -0.000 0.000 0.298 296 T C -0.531 174.142 174.700 -0.044 0.000 0.966 296 T CA 0.188 62.315 62.100 0.044 0.000 1.141 296 T CB 0.492 69.450 68.868 0.151 0.000 0.905 296 T HN 0.286 nan 8.240 nan 0.000 0.535 297 K N 2.759 123.088 120.400 -0.117 0.000 2.164 297 K HA 0.467 4.787 4.320 -0.000 0.000 0.258 297 K C -0.470 175.968 176.600 -0.271 0.000 0.951 297 K CA -0.963 55.227 56.287 -0.161 0.000 0.844 297 K CB 1.297 33.745 32.500 -0.087 0.000 1.099 297 K HN 0.342 nan 8.250 nan 0.000 0.435 298 I N 3.700 124.084 120.570 -0.309 0.000 2.312 298 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 298 I C 0.127 176.152 176.117 -0.155 0.000 1.031 298 I CA -0.248 60.871 61.300 -0.301 0.000 1.293 298 I CB 0.349 38.144 38.000 -0.342 0.000 1.403 298 I HN 0.468 nan 8.210 nan 0.000 0.484 299 K N 6.047 126.377 120.400 -0.116 0.000 2.340 299 K HA 0.688 5.008 4.320 -0.000 0.000 0.244 299 K C -0.799 175.778 176.600 -0.038 0.000 0.973 299 K CA -0.972 55.279 56.287 -0.061 0.000 0.828 299 K CB 2.655 35.132 32.500 -0.040 0.000 1.226 299 K HN 0.320 nan 8.250 nan 0.000 0.437 300 L N 1.557 122.768 121.223 -0.021 0.000 2.357 300 L HA 0.386 4.726 4.340 -0.000 0.000 0.273 300 L C 0.328 177.215 176.870 0.029 0.000 1.080 300 L CA -0.722 54.115 54.840 -0.004 0.000 0.803 300 L CB 1.453 43.505 42.059 -0.012 0.000 1.174 300 L HN 0.733 nan 8.230 nan 0.000 0.443 301 A N 1.884 124.746 122.820 0.069 0.000 2.445 301 A HA 0.136 4.456 4.320 -0.000 0.000 0.242 301 A C 0.669 178.272 177.584 0.031 0.000 1.075 301 A CA -0.024 52.071 52.037 0.097 0.000 0.777 301 A CB 0.171 19.283 19.000 0.186 0.000 1.013 301 A HN 0.921 nan 8.150 nan 0.000 0.493 302 E N 1.219 121.420 120.200 0.003 0.000 2.431 302 E HA 0.111 4.461 4.350 -0.000 0.000 0.200 302 E C 0.866 177.450 176.600 -0.027 0.000 0.995 302 E CA 0.197 56.587 56.400 -0.016 0.000 0.915 302 E CB 0.094 29.779 29.700 -0.025 0.000 0.930 302 E HN 0.709 nan 8.360 nan 0.000 0.496 303 L N -0.096 121.106 121.223 -0.036 0.000 2.585 303 L HA 0.273 4.613 4.340 -0.000 0.000 0.226 303 L C 1.327 178.178 176.870 -0.032 0.000 1.113 303 L CA 0.053 54.864 54.840 -0.048 0.000 0.876 303 L CB -0.356 41.657 42.059 -0.076 0.000 1.072 303 L HN 0.163 nan 8.230 nan 0.000 0.468 304 G N 1.264 110.058 108.800 -0.010 0.000 2.582 304 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.288 304 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.288 304 G C 0.607 175.507 174.900 0.001 0.000 1.247 304 G CA 0.499 45.601 45.100 0.003 0.000 0.972 304 G HN 0.298 nan 8.290 nan 0.000 0.557 305 N N 1.533 120.232 118.700 -0.002 0.000 2.521 305 N HA 0.047 4.787 4.740 -0.000 0.000 0.188 305 N C 1.932 177.428 175.510 -0.023 0.000 1.146 305 N CA 1.022 54.069 53.050 -0.005 0.000 0.893 305 N CB 0.005 38.490 38.487 -0.003 0.000 0.975 305 N HN 0.681 nan 8.380 nan 0.000 0.451 306 E N -0.489 119.692 120.200 -0.031 0.000 2.385 306 E HA 0.090 4.440 4.350 -0.000 0.000 0.194 306 E C 1.645 178.212 176.600 -0.056 0.000 1.013 306 E CA 0.053 56.428 56.400 -0.042 0.000 0.866 306 E CB 0.195 29.871 29.700 -0.040 0.000 0.832 306 E HN 0.283 nan 8.360 nan 0.000 0.500 307 A N 1.334 124.111 122.820 -0.073 0.000 1.940 307 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 307 A C 2.323 179.851 177.584 -0.094 0.000 1.176 307 A CA 1.782 53.750 52.037 -0.114 0.000 0.631 307 A CB -1.080 17.784 19.000 -0.226 0.000 0.814 307 A HN 0.367 nan 8.150 nan 0.000 0.446 308 G N -0.888 107.868 108.800 -0.072 0.000 2.459 308 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 308 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 308 G C 1.590 176.459 174.900 -0.051 0.000 1.183 308 G CA 1.164 46.229 45.100 -0.058 0.000 0.776 308 G HN 0.357 nan 8.290 nan 0.000 0.552 309 V N 0.793 120.673 119.914 -0.057 0.000 2.427 309 V HA -0.066 4.054 4.120 -0.000 0.000 0.248 309 V C 2.808 178.905 176.094 0.006 0.000 1.051 309 V CA 1.380 63.649 62.300 -0.052 0.000 1.048 309 V CB -0.226 31.548 31.823 -0.081 0.000 0.666 309 V HN 0.431 nan 8.190 nan 0.000 0.456 310 I N 0.010 120.589 120.570 0.016 0.000 2.142 310 I HA -0.146 4.024 4.170 -0.000 0.000 0.240 310 I C 2.568 178.795 176.117 0.184 0.000 1.078 310 I CA 1.725 63.075 61.300 0.083 0.000 1.343 310 I CB -0.981 37.022 38.000 0.006 0.000 1.046 310 I HN 0.403 nan 8.210 nan 0.000 0.405 311 G N 0.353 109.204 108.800 0.086 0.000 2.418 311 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 311 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 311 G C 1.857 176.770 174.900 0.021 0.000 1.158 311 G CA 0.848 45.983 45.100 0.058 0.000 0.771 311 G HN 0.491 nan 8.290 nan 0.000 0.545 312 A N 1.413 124.236 122.820 0.004 0.000 1.865 312 A HA 0.188 4.508 4.320 -0.000 0.000 0.217 312 A C 2.877 180.460 177.584 -0.002 0.000 1.191 312 A CA 2.531 54.556 52.037 -0.021 0.000 0.623 312 A CB -1.062 17.916 19.000 -0.036 0.000 0.826 312 A HN 0.931 nan 8.150 nan 0.000 0.444 313 A N 0.495 123.349 122.820 0.058 0.000 1.903 313 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 313 A C 2.536 180.164 177.584 0.074 0.000 1.191 313 A CA 3.049 55.154 52.037 0.113 0.000 0.638 313 A CB -1.292 17.827 19.000 0.198 0.000 0.823 313 A HN 1.232 nan 8.150 nan 0.000 0.451 314 S N 0.028 115.745 115.700 0.028 0.000 2.400 314 S HA -0.130 4.340 4.470 -0.000 0.000 0.232 314 S C 1.797 176.244 174.600 -0.255 0.000 1.025 314 S CA 1.517 59.544 58.200 -0.288 0.000 0.993 314 S CB -0.836 62.075 63.200 -0.483 0.000 0.808 314 S HN 0.479 nan 8.310 nan 0.000 0.478 315 L N 1.133 122.258 121.223 -0.163 0.000 2.187 315 L HA -0.048 4.292 4.340 -0.000 0.000 0.213 315 L C 3.052 179.808 176.870 -0.190 0.000 1.100 315 L CA 1.039 55.769 54.840 -0.183 0.000 0.765 315 L CB -0.759 41.213 42.059 -0.145 0.000 0.904 315 L HN 0.503 nan 8.230 nan 0.000 0.437 316 A N -0.135 122.646 122.820 -0.066 0.000 2.066 316 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 316 A C 2.175 179.760 177.584 0.003 0.000 1.157 316 A CA 0.845 52.937 52.037 0.091 0.000 0.670 316 A CB -0.484 18.624 19.000 0.180 0.000 0.804 316 A HN 0.388 nan 8.150 nan 0.000 0.453 317 L N 0.088 121.234 121.223 -0.127 0.000 2.353 317 L HA -0.243 4.097 4.340 -0.000 0.000 0.220 317 L C 2.761 179.506 176.870 -0.208 0.000 1.133 317 L CA 1.313 56.070 54.840 -0.139 0.000 0.798 317 L CB -0.514 41.414 42.059 -0.219 0.000 0.922 317 L HN 0.693 nan 8.230 nan 0.000 0.445 318 Q N -0.413 119.149 119.800 -0.397 0.000 2.364 318 Q HA -0.172 4.168 4.340 -0.000 0.000 0.209 318 Q C 1.498 177.218 176.000 -0.467 0.000 0.977 318 Q CA 1.536 57.046 55.803 -0.488 0.000 0.885 318 Q CB -0.412 27.923 28.738 -0.672 0.000 0.941 318 Q HN 0.484 nan 8.270 nan 0.000 0.464 319 F N 1.548 121.487 119.950 -0.018 0.000 2.765 319 F HA 0.204 4.731 4.527 -0.000 0.000 0.302 319 F C 0.571 176.379 175.800 0.013 0.000 1.111 319 F CA -0.733 57.269 58.000 0.004 0.000 1.359 319 F CB 0.425 39.437 39.000 0.021 0.000 1.097 319 F HN -0.125 nan 8.300 nan 0.000 0.577 320 S N 0.811 116.580 115.700 0.115 0.000 2.568 320 S HA 0.019 4.489 4.470 -0.000 0.000 0.282 320 S C 0.182 174.826 174.600 0.074 0.000 1.338 320 S CA -0.639 57.614 58.200 0.089 0.000 1.045 320 S CB 0.717 63.943 63.200 0.044 0.000 0.873 320 S HN 0.127 nan 8.310 nan 0.000 0.516 321 K N 1.641 122.082 120.400 0.068 0.000 2.451 321 K HA 0.081 4.401 4.320 -0.000 0.000 0.280 321 K C 0.148 176.769 176.600 0.035 0.000 1.020 321 K CA 0.084 56.402 56.287 0.051 0.000 1.008 321 K CB 0.377 32.904 32.500 0.045 0.000 0.917 321 K HN 0.649 nan 8.250 nan 0.000 0.478 322 E N 0.000 120.216 120.200 0.027 0.000 2.725 322 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 322 E CA 0.000 56.410 56.400 0.016 0.000 0.976 322 E CB 0.000 29.705 29.700 0.008 0.000 0.812 322 E HN 0.000 nan 8.360 nan 0.000 0.440