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 2hv7_1_H DATA FIRST_RESID 22 DATA SEQUENCE NFIIPKKEIH TVPDMGKWKR SQAYADYIGF ILTLNEGVKG KKLTFEYRVS DATA SEQUENCE EAIEKLVALL NTLDRWIDET PPVDQPSRFG NKAYRTWYAK LDEEAENLVA DATA SEQUENCE TVVPTHLAAA VPEVAVYLKE SVGNSTRIDY GTGHEAAFAA FLCCLCKIGV DATA SEQUENCE LRVDDQIAIV FKVFNRYLEV MRKLQKTYRM EPAGSQGVWG LDDFQFLPFI DATA SEQUENCE WGSSQLIDHP YLEPRHFVDE KAVNENHKDY MFLECILFIT EMKTGPFAEH DATA SEQUENCE SNQLWNISAV PSWSKVNQGL IRMYKAECLE KFPVIQHFKF GSLLPIHPVT DATA SEQUENCE S 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 22 N HA 0.000 nan 4.740 nan 0.000 0.220 22 N C 0.000 175.312 175.510 -0.330 0.000 1.280 22 N CA 0.000 52.895 53.050 -0.257 0.000 0.885 22 N CB 0.000 38.350 38.487 -0.229 0.000 1.341 23 F N 2.426 122.398 119.950 0.036 0.000 2.377 23 F HA 0.655 5.182 4.527 0.001 0.000 0.328 23 F C 0.817 176.647 175.800 0.051 0.000 1.094 23 F CA -0.724 57.304 58.000 0.046 0.000 1.093 23 F CB 0.932 39.953 39.000 0.034 0.000 1.214 23 F HN 0.064 nan 8.300 nan 0.000 0.518 24 I N 0.434 121.155 120.570 0.252 0.000 2.894 24 I HA 0.425 4.595 4.170 0.001 0.000 0.302 24 I C -0.981 175.224 176.117 0.147 0.000 1.188 24 I CA -1.222 60.176 61.300 0.164 0.000 1.014 24 I CB 2.136 40.214 38.000 0.130 0.000 1.242 24 I HN 0.235 nan 8.210 nan 0.000 0.430 25 I N 3.870 124.500 120.570 0.100 0.000 2.664 25 I HA 0.165 4.336 4.170 0.001 0.000 0.284 25 I C -1.965 174.186 176.117 0.056 0.000 1.154 25 I CA -1.102 60.236 61.300 0.063 0.000 1.402 25 I CB -0.588 37.437 38.000 0.041 0.000 1.395 25 I HN 0.343 nan 8.210 nan 0.000 0.545 26 P HA 0.178 nan 4.420 nan 0.000 0.269 26 P C -0.928 176.365 177.300 -0.010 0.000 1.217 26 P CA -0.093 63.004 63.100 -0.005 0.000 0.783 26 P CB 0.525 32.094 31.700 -0.218 0.000 0.898 27 K N -0.704 119.733 120.400 0.062 0.000 2.556 27 K HA 0.489 4.809 4.320 0.001 0.000 0.274 27 K C -0.988 175.715 176.600 0.172 0.000 0.966 27 K CA -1.284 55.057 56.287 0.090 0.000 0.865 27 K CB 1.524 34.095 32.500 0.118 0.000 1.444 27 K HN 0.075 nan 8.250 nan 0.000 0.433 28 K N 0.789 121.275 120.400 0.144 0.000 2.448 28 K HA -0.004 4.316 4.320 0.001 0.000 0.278 28 K C -0.305 176.373 176.600 0.131 0.000 1.009 28 K CA 0.305 56.675 56.287 0.139 0.000 0.995 28 K CB 0.485 33.038 32.500 0.087 0.000 0.917 28 K HN 0.696 nan 8.250 nan 0.000 0.481 29 E N 3.140 123.373 120.200 0.055 0.000 2.568 29 E HA 0.112 4.462 4.350 0.001 0.000 0.220 29 E C -0.316 176.084 176.600 -0.333 0.000 0.869 29 E CA 0.064 56.403 56.400 -0.101 0.000 1.268 29 E CB 0.524 30.108 29.700 -0.193 0.000 1.252 29 E HN 0.538 nan 8.360 nan 0.000 0.606 30 I N 2.764 123.141 120.570 -0.321 0.000 2.287 30 I HA 0.139 4.309 4.170 0.001 0.000 0.290 30 I C 1.168 177.134 176.117 -0.251 0.000 1.069 30 I CA -0.105 61.085 61.300 -0.184 0.000 1.237 30 I CB 0.482 38.457 38.000 -0.043 0.000 1.418 30 I HN -0.012 nan 8.210 nan 0.000 0.481 31 H N 3.037 122.201 119.070 0.157 0.000 2.594 31 H HA 0.185 4.741 4.556 0.001 0.000 0.274 31 H C 0.758 176.191 175.328 0.174 0.000 0.982 31 H CA 0.496 56.641 56.048 0.161 0.000 1.228 31 H CB 0.858 30.671 29.762 0.084 0.000 1.447 31 H HN 0.533 nan 8.280 nan 0.000 0.485 32 T N -2.222 112.398 114.554 0.110 0.000 2.907 32 T HA 0.343 4.693 4.350 0.001 0.000 0.290 32 T C 1.403 175.811 174.700 -0.487 0.000 1.066 32 T CA -0.598 61.385 62.100 -0.195 0.000 1.012 32 T CB 2.110 70.914 68.868 -0.105 0.000 1.184 32 T HN -0.191 nan 8.240 nan 0.000 0.522 33 V N 2.044 121.499 119.914 -0.765 0.000 2.282 33 V HA -0.069 4.051 4.120 0.001 0.000 0.249 33 V C -0.459 175.473 176.094 -0.271 0.000 1.057 33 V CA 2.031 63.949 62.300 -0.637 0.000 1.032 33 V CB -1.423 30.095 31.823 -0.508 0.000 0.645 33 V HN 0.840 nan 8.190 nan 0.000 0.447 34 P HA -0.117 nan 4.420 nan 0.000 0.229 34 P C 0.885 178.146 177.300 -0.064 0.000 1.150 34 P CA 1.158 64.197 63.100 -0.102 0.000 0.765 34 P CB -0.064 31.589 31.700 -0.079 0.000 0.783 35 D N -1.004 119.359 120.400 -0.061 0.000 2.234 35 D HA -0.024 4.617 4.640 0.001 0.000 0.205 35 D C 1.984 178.301 176.300 0.028 0.000 0.962 35 D CA 0.752 54.747 54.000 -0.009 0.000 0.855 35 D CB -0.195 40.613 40.800 0.014 0.000 0.951 35 D HN 0.040 nan 8.370 nan 0.000 0.500 36 M N 0.435 120.060 119.600 0.042 0.000 2.144 36 M HA -0.107 4.373 4.480 0.001 0.000 0.260 36 M C 2.305 178.652 176.300 0.079 0.000 1.067 36 M CA 1.110 56.491 55.300 0.135 0.000 1.095 36 M CB -1.530 31.130 32.600 0.100 0.000 1.365 36 M HN -0.006 nan 8.290 nan 0.000 0.406 37 G N 1.665 110.460 108.800 -0.007 0.000 2.529 37 G HA2 -0.311 3.649 3.960 0.001 0.000 0.219 37 G HA3 -0.311 3.649 3.960 0.001 0.000 0.219 37 G C 1.527 176.389 174.900 -0.063 0.000 1.177 37 G CA 1.755 46.823 45.100 -0.054 0.000 0.773 37 G HN 0.647 nan 8.290 nan 0.000 0.573 38 K N -0.402 119.983 120.400 -0.026 0.000 2.211 38 K HA -0.059 4.262 4.320 0.001 0.000 0.203 38 K C 2.227 178.814 176.600 -0.021 0.000 1.050 38 K CA 1.199 57.464 56.287 -0.036 0.000 0.945 38 K CB -0.531 31.947 32.500 -0.036 0.000 0.732 38 K HN 0.603 nan 8.250 nan 0.000 0.451 39 W N 2.220 123.410 121.300 -0.183 0.000 2.378 39 W HA -0.127 4.533 4.660 0.001 0.000 0.313 39 W C 1.115 177.491 176.519 -0.238 0.000 1.197 39 W CA 1.122 58.362 57.345 -0.175 0.000 1.304 39 W CB -0.096 29.300 29.460 -0.107 0.000 1.148 39 W HN -0.003 nan 8.180 nan 0.000 0.494 40 K N 0.547 120.556 120.400 -0.653 0.000 2.281 40 K HA -0.171 4.149 4.320 0.001 0.000 0.203 40 K C 1.790 178.096 176.600 -0.490 0.000 1.046 40 K CA 1.488 57.184 56.287 -0.985 0.000 0.938 40 K CB -0.141 31.957 32.500 -0.669 0.000 0.737 40 K HN 0.333 nan 8.250 nan 0.000 0.458 41 R N 0.502 120.848 120.500 -0.256 0.000 2.362 41 R HA 0.053 4.393 4.340 0.001 0.000 0.227 41 R C 0.554 176.808 176.300 -0.076 0.000 0.905 41 R CA -0.102 55.925 56.100 -0.121 0.000 1.067 41 R CB 0.526 30.777 30.300 -0.082 0.000 1.078 41 R HN 0.005 nan 8.270 nan 0.000 0.516 42 S N 0.190 115.837 115.700 -0.088 0.000 2.580 42 S HA 0.003 4.473 4.470 0.001 0.000 0.274 42 S C 1.107 175.691 174.600 -0.026 0.000 1.329 42 S CA -0.708 57.469 58.200 -0.040 0.000 1.036 42 S CB 1.937 65.176 63.200 0.065 0.000 0.919 42 S HN 0.063 nan 8.310 nan 0.000 0.515 43 Q N 2.944 122.675 119.800 -0.115 0.000 2.096 43 Q HA -0.157 4.184 4.340 0.001 0.000 0.208 43 Q C 2.225 178.242 176.000 0.027 0.000 0.993 43 Q CA 2.701 58.440 55.803 -0.107 0.000 0.862 43 Q CB -1.254 27.260 28.738 -0.373 0.000 0.915 43 Q HN 1.005 nan 8.270 nan 0.000 0.416 44 A N -0.605 122.301 122.820 0.143 0.000 1.892 44 A HA -0.246 4.074 4.320 0.001 0.000 0.218 44 A C 2.096 179.804 177.584 0.207 0.000 1.188 44 A CA 1.826 54.050 52.037 0.313 0.000 0.631 44 A CB -1.288 18.120 19.000 0.680 0.000 0.822 44 A HN 0.671 nan 8.150 nan 0.000 0.447 45 Y N 0.424 120.651 120.300 -0.123 0.000 2.181 45 Y HA -0.033 4.518 4.550 0.001 0.000 0.288 45 Y C 2.602 178.382 175.900 -0.200 0.000 1.146 45 Y CA 1.214 59.002 58.100 -0.519 0.000 1.164 45 Y CB -0.515 37.333 38.460 -1.020 0.000 0.982 45 Y HN 0.308 nan 8.280 nan 0.000 0.515 46 A N -0.040 122.686 122.820 -0.157 0.000 1.872 46 A HA -0.125 4.196 4.320 0.001 0.000 0.214 46 A C 1.910 179.437 177.584 -0.094 0.000 1.187 46 A CA 1.725 53.666 52.037 -0.161 0.000 0.614 46 A CB -0.954 18.024 19.000 -0.037 0.000 0.826 46 A HN 0.482 nan 8.150 nan 0.000 0.442 47 D N -1.434 118.962 120.400 -0.007 0.000 2.127 47 D HA -0.208 4.432 4.640 0.001 0.000 0.190 47 D C 1.685 178.034 176.300 0.081 0.000 1.000 47 D CA 1.867 55.890 54.000 0.037 0.000 0.839 47 D CB -0.479 40.360 40.800 0.065 0.000 0.955 47 D HN 0.531 nan 8.370 nan 0.000 0.446 48 Y N 0.594 120.897 120.300 0.005 0.000 2.014 48 Y HA -0.267 4.283 4.550 0.001 0.000 0.270 48 Y C 2.353 178.269 175.900 0.026 0.000 1.145 48 Y CA 1.638 59.790 58.100 0.087 0.000 1.106 48 Y CB -0.776 37.739 38.460 0.092 0.000 0.968 48 Y HN -0.005 nan 8.280 nan 0.000 0.484 49 I N 0.666 121.183 120.570 -0.090 0.000 2.145 49 I HA -0.278 3.892 4.170 0.001 0.000 0.244 49 I C 2.393 178.439 176.117 -0.119 0.000 1.075 49 I CA 2.277 63.461 61.300 -0.193 0.000 1.332 49 I CB -1.121 36.555 38.000 -0.540 0.000 1.033 49 I HN 0.392 nan 8.210 nan 0.000 0.410 50 G N -0.745 107.998 108.800 -0.094 0.000 2.422 50 G HA2 -0.312 3.648 3.960 0.001 0.000 0.218 50 G HA3 -0.312 3.648 3.960 0.001 0.000 0.218 50 G C 1.626 176.540 174.900 0.025 0.000 1.140 50 G CA 0.723 45.805 45.100 -0.030 0.000 0.775 50 G HN 0.467 nan 8.290 nan 0.000 0.545 51 F N 1.633 121.502 119.950 -0.135 0.000 2.171 51 F HA -0.058 4.469 4.527 0.001 0.000 0.300 51 F C 2.278 178.011 175.800 -0.113 0.000 1.090 51 F CA 0.478 58.394 58.000 -0.140 0.000 1.293 51 F CB -0.043 38.853 39.000 -0.173 0.000 1.013 51 F HN 0.006 nan 8.300 nan 0.000 0.486 52 I N 0.403 120.842 120.570 -0.220 0.000 2.110 52 I HA -0.280 3.890 4.170 0.001 0.000 0.236 52 I C 2.595 178.724 176.117 0.021 0.000 1.068 52 I CA 1.237 62.474 61.300 -0.105 0.000 1.333 52 I CB -1.695 36.266 38.000 -0.066 0.000 1.054 52 I HN 0.171 nan 8.210 nan 0.000 0.402 53 L N 0.230 121.454 121.223 0.002 0.000 2.103 53 L HA -0.292 4.048 4.340 0.001 0.000 0.215 53 L C 2.578 179.422 176.870 -0.042 0.000 1.080 53 L CA 1.749 56.597 54.840 0.013 0.000 0.764 53 L CB -1.153 40.907 42.059 0.002 0.000 0.890 53 L HN 0.309 nan 8.230 nan 0.000 0.435 54 T N 0.066 114.559 114.554 -0.102 0.000 2.674 54 T HA -0.128 4.222 4.350 0.001 0.000 0.265 54 T C 1.958 176.511 174.700 -0.246 0.000 1.039 54 T CA 1.227 63.244 62.100 -0.138 0.000 1.150 54 T CB -0.183 68.632 68.868 -0.087 0.000 0.864 54 T HN 0.201 nan 8.240 nan 0.000 0.427 55 L N 1.133 122.104 121.223 -0.419 0.000 2.046 55 L HA -0.127 4.213 4.340 0.001 0.000 0.208 55 L C 2.582 179.114 176.870 -0.563 0.000 1.077 55 L CA 1.445 55.895 54.840 -0.650 0.000 0.747 55 L CB -0.714 40.669 42.059 -1.127 0.000 0.896 55 L HN 0.316 nan 8.230 nan 0.000 0.432 56 N N 0.517 119.059 118.700 -0.263 0.000 2.036 56 N HA -0.300 4.440 4.740 0.001 0.000 0.195 56 N C 1.768 177.245 175.510 -0.055 0.000 1.037 56 N CA 1.913 54.985 53.050 0.038 0.000 0.855 56 N CB -0.071 38.574 38.487 0.263 0.000 1.033 56 N HN 0.246 nan 8.380 nan 0.000 0.423 57 E N -0.767 119.389 120.200 -0.073 0.000 2.070 57 E HA -0.119 4.231 4.350 0.001 0.000 0.197 57 E C 1.831 178.348 176.600 -0.138 0.000 1.004 57 E CA 1.911 58.264 56.400 -0.078 0.000 0.805 57 E CB -1.001 28.657 29.700 -0.070 0.000 0.744 57 E HN 0.498 nan 8.360 nan 0.000 0.451 58 G N -0.383 108.287 108.800 -0.216 0.000 2.679 58 G HA2 -0.108 3.852 3.960 0.001 0.000 0.212 58 G HA3 -0.108 3.852 3.960 0.001 0.000 0.212 58 G C 1.357 176.028 174.900 -0.381 0.000 1.137 58 G CA 0.824 45.758 45.100 -0.276 0.000 0.787 58 G HN 0.356 nan 8.290 nan 0.000 0.534 59 V N -2.507 117.189 119.914 -0.363 0.000 3.650 59 V HA 0.367 4.488 4.120 0.001 0.000 0.271 59 V C 1.005 177.005 176.094 -0.156 0.000 1.281 59 V CA -0.416 61.658 62.300 -0.378 0.000 1.120 59 V CB -0.454 31.193 31.823 -0.293 0.000 0.856 59 V HN 0.127 nan 8.190 nan 0.000 0.443 60 K N 1.565 121.894 120.400 -0.118 0.000 2.504 60 K HA 0.230 4.551 4.320 0.001 0.000 0.278 60 K C 1.417 177.986 176.600 -0.052 0.000 1.025 60 K CA 1.256 57.515 56.287 -0.046 0.000 1.093 60 K CB -0.157 32.319 32.500 -0.039 0.000 0.873 60 K HN 0.800 nan 8.250 nan 0.000 0.483 61 G N 3.234 112.043 108.800 0.015 0.000 2.196 61 G HA2 -0.331 3.629 3.960 0.001 0.000 0.268 61 G HA3 -0.331 3.629 3.960 0.001 0.000 0.268 61 G C -0.397 174.546 174.900 0.071 0.000 0.975 61 G CA 0.789 45.916 45.100 0.044 0.000 0.648 61 G HN 0.588 nan 8.290 nan 0.000 0.538 62 K N 0.539 120.962 120.400 0.039 0.000 2.206 62 K HA 0.494 4.814 4.320 0.001 0.000 0.264 62 K C 0.311 177.043 176.600 0.219 0.000 0.967 62 K CA -0.793 55.509 56.287 0.025 0.000 0.844 62 K CB 1.668 33.889 32.500 -0.464 0.000 1.099 62 K HN 0.152 nan 8.250 nan 0.000 0.441 63 K N 1.817 122.312 120.400 0.157 0.000 2.276 63 K HA 0.062 4.383 4.320 0.001 0.000 0.259 63 K C 1.232 177.768 176.600 -0.107 0.000 1.001 63 K CA -0.142 56.041 56.287 -0.173 0.000 0.927 63 K CB 0.486 32.861 32.500 -0.208 0.000 0.969 63 K HN 0.457 nan 8.250 nan 0.000 0.490 64 L N 1.153 122.082 121.223 -0.489 0.000 2.081 64 L HA -0.216 4.124 4.340 0.001 0.000 0.212 64 L C 1.696 178.560 176.870 -0.009 0.000 1.080 64 L CA 1.578 56.097 54.840 -0.536 0.000 0.754 64 L CB -0.503 41.273 42.059 -0.472 0.000 0.893 64 L HN 0.798 nan 8.230 nan 0.000 0.433 65 T N -2.550 111.991 114.554 -0.021 0.000 3.473 65 T HA 0.050 4.400 4.350 0.001 0.000 0.247 65 T C 0.116 174.893 174.700 0.128 0.000 1.010 65 T CA -0.354 61.768 62.100 0.037 0.000 0.940 65 T CB -0.905 67.934 68.868 -0.048 0.000 1.068 65 T HN -0.035 nan 8.240 nan 0.000 0.604 66 F N 2.618 122.666 119.950 0.163 0.000 2.410 66 F HA 0.267 4.794 4.527 0.000 0.000 0.334 66 F C 0.518 176.373 175.800 0.091 0.000 1.134 66 F CA -0.905 57.209 58.000 0.189 0.000 1.227 66 F CB 0.704 39.909 39.000 0.342 0.000 1.194 66 F HN 0.146 nan 8.300 nan 0.000 0.571 67 E N 5.542 125.406 120.200 -0.559 0.000 2.044 67 E HA 0.157 4.507 4.350 0.001 0.000 0.282 67 E C -1.471 175.020 176.600 -0.181 0.000 1.031 67 E CA -0.266 55.881 56.400 -0.422 0.000 0.824 67 E CB 0.664 30.113 29.700 -0.418 0.000 1.076 67 E HN 0.513 nan 8.360 nan 0.000 0.395 68 Y N -0.396 119.934 120.300 0.052 0.000 2.633 68 Y HA 0.520 5.071 4.550 0.001 0.000 0.339 68 Y C -0.043 175.879 175.900 0.038 0.000 1.045 68 Y CA -1.829 56.329 58.100 0.095 0.000 1.098 68 Y CB 0.597 39.139 38.460 0.138 0.000 1.296 68 Y HN 0.073 nan 8.280 nan 0.000 0.494 69 R N 1.478 122.146 120.500 0.280 0.000 2.446 69 R HA 0.273 4.613 4.340 0.001 0.000 0.314 69 R C -1.163 175.288 176.300 0.252 0.000 1.003 69 R CA -0.249 55.955 56.100 0.173 0.000 1.018 69 R CB 0.024 30.387 30.300 0.105 0.000 0.945 69 R HN 0.580 nan 8.270 nan 0.000 0.419 70 V N 2.337 122.347 119.914 0.160 0.000 2.347 70 V HA 0.182 4.302 4.120 0.001 0.000 0.280 70 V C 0.681 176.827 176.094 0.087 0.000 1.021 70 V CA -0.604 61.791 62.300 0.158 0.000 0.847 70 V CB 1.441 33.338 31.823 0.123 0.000 0.990 70 V HN 0.756 nan 8.190 nan 0.000 0.444 71 S N 2.680 118.428 115.700 0.080 0.000 2.617 71 S HA 0.299 4.769 4.470 0.001 0.000 0.283 71 S C 1.125 175.753 174.600 0.047 0.000 1.189 71 S CA -0.305 57.926 58.200 0.051 0.000 1.036 71 S CB 1.588 64.812 63.200 0.040 0.000 1.014 71 S HN 0.874 nan 8.310 nan 0.000 0.522 72 E N 2.319 122.540 120.200 0.035 0.000 2.169 72 E HA -0.251 4.099 4.350 0.001 0.000 0.202 72 E C 1.943 178.565 176.600 0.036 0.000 1.016 72 E CA 1.793 58.212 56.400 0.032 0.000 0.817 72 E CB -0.401 29.313 29.700 0.025 0.000 0.736 72 E HN 0.785 nan 8.360 nan 0.000 0.462 73 A N 0.505 123.346 122.820 0.034 0.000 1.930 73 A HA -0.151 4.169 4.320 0.001 0.000 0.217 73 A C 2.046 179.661 177.584 0.052 0.000 1.175 73 A CA 1.103 53.161 52.037 0.034 0.000 0.627 73 A CB -0.336 18.674 19.000 0.017 0.000 0.815 73 A HN 0.266 nan 8.150 nan 0.000 0.443 74 I N 0.299 120.907 120.570 0.062 0.000 2.163 74 I HA -0.207 3.963 4.170 0.001 0.000 0.240 74 I C 2.304 178.476 176.117 0.092 0.000 1.081 74 I CA 1.678 63.030 61.300 0.086 0.000 1.353 74 I CB -1.711 36.350 38.000 0.102 0.000 1.054 74 I HN 0.455 nan 8.210 nan 0.000 0.407 75 E N 0.544 120.790 120.200 0.075 0.000 2.118 75 E HA -0.206 4.144 4.350 0.001 0.000 0.195 75 E C 2.020 178.655 176.600 0.058 0.000 0.992 75 E CA 0.903 57.341 56.400 0.064 0.000 0.804 75 E CB -0.038 29.691 29.700 0.048 0.000 0.741 75 E HN 0.297 nan 8.360 nan 0.000 0.458 76 K N 0.423 120.858 120.400 0.057 0.000 2.211 76 K HA -0.054 4.266 4.320 0.001 0.000 0.203 76 K C 2.059 178.706 176.600 0.078 0.000 1.050 76 K CA 0.706 57.026 56.287 0.055 0.000 0.945 76 K CB -0.094 32.434 32.500 0.047 0.000 0.732 76 K HN 0.216 nan 8.250 nan 0.000 0.451 77 L N 0.113 121.401 121.223 0.107 0.000 2.131 77 L HA -0.096 4.244 4.340 0.001 0.000 0.206 77 L C 2.283 179.244 176.870 0.151 0.000 1.087 77 L CA 0.398 55.336 54.840 0.164 0.000 0.767 77 L CB -0.313 41.868 42.059 0.204 0.000 0.917 77 L HN -0.170 nan 8.230 nan 0.000 0.441 78 V N 0.135 120.121 119.914 0.120 0.000 2.295 78 V HA -0.320 3.800 4.120 0.001 0.000 0.246 78 V C 2.777 178.900 176.094 0.048 0.000 1.049 78 V CA 1.868 64.224 62.300 0.093 0.000 1.024 78 V CB -0.980 30.893 31.823 0.083 0.000 0.648 78 V HN 0.486 nan 8.190 nan 0.000 0.447 79 A N -0.309 122.532 122.820 0.034 0.000 1.917 79 A HA -0.270 4.051 4.320 0.001 0.000 0.219 79 A C 2.261 179.826 177.584 -0.031 0.000 1.182 79 A CA 2.403 54.439 52.037 -0.003 0.000 0.633 79 A CB -0.651 18.350 19.000 0.003 0.000 0.819 79 A HN 0.521 nan 8.150 nan 0.000 0.448 80 L N -0.553 120.673 121.223 0.005 0.000 1.970 80 L HA -0.192 4.149 4.340 0.001 0.000 0.212 80 L C 2.459 179.293 176.870 -0.059 0.000 1.071 80 L CA 1.878 56.708 54.840 -0.017 0.000 0.751 80 L CB -0.280 41.823 42.059 0.073 0.000 0.889 80 L HN 0.438 nan 8.230 nan 0.000 0.432 81 L N -0.046 121.186 121.223 0.014 0.000 2.083 81 L HA -0.225 4.116 4.340 0.001 0.000 0.209 81 L C 2.340 179.170 176.870 -0.066 0.000 1.083 81 L CA 1.010 55.850 54.840 0.000 0.000 0.752 81 L CB -0.847 41.249 42.059 0.060 0.000 0.899 81 L HN 0.382 nan 8.230 nan 0.000 0.433 82 N N -0.528 118.128 118.700 -0.074 0.000 2.166 82 N HA -0.138 4.602 4.740 0.001 0.000 0.186 82 N C 1.840 177.229 175.510 -0.202 0.000 1.019 82 N CA 1.799 54.788 53.050 -0.103 0.000 0.856 82 N CB -0.545 37.900 38.487 -0.069 0.000 0.993 82 N HN 0.307 nan 8.380 nan 0.000 0.426 83 T N 1.847 116.218 114.554 -0.304 0.000 2.624 83 T HA -0.147 4.204 4.350 0.001 0.000 0.268 83 T C 2.022 176.190 174.700 -0.887 0.000 1.041 83 T CA 0.971 62.696 62.100 -0.625 0.000 1.159 83 T CB -0.396 68.042 68.868 -0.716 0.000 0.863 83 T HN 0.042 nan 8.240 nan 0.000 0.434 84 L N 1.290 122.176 121.223 -0.561 0.000 2.017 84 L HA -0.075 4.265 4.340 0.001 0.000 0.208 84 L C 2.413 179.367 176.870 0.140 0.000 1.073 84 L CA 1.624 56.360 54.840 -0.174 0.000 0.745 84 L CB -0.831 41.279 42.059 0.086 0.000 0.894 84 L HN 0.211 nan 8.230 nan 0.000 0.432 85 D N -0.266 120.133 120.400 -0.002 0.000 2.087 85 D HA -0.266 4.374 4.640 0.001 0.000 0.192 85 D C 2.390 178.715 176.300 0.041 0.000 0.993 85 D CA 1.462 55.465 54.000 0.006 0.000 0.828 85 D CB -0.066 40.700 40.800 -0.056 0.000 0.968 85 D HN 0.155 nan 8.370 nan 0.000 0.448 86 R N -0.712 119.764 120.500 -0.040 0.000 2.119 86 R HA -0.184 4.157 4.340 0.001 0.000 0.246 86 R C 2.402 178.814 176.300 0.187 0.000 1.146 86 R CA 1.796 57.899 56.100 0.005 0.000 0.962 86 R CB -0.478 29.770 30.300 -0.086 0.000 0.863 86 R HN 0.312 nan 8.270 nan 0.000 0.442 87 W N 0.703 122.094 121.300 0.152 0.000 2.350 87 W HA -0.121 4.539 4.660 0.001 0.000 0.289 87 W C 1.961 178.687 176.519 0.345 0.000 1.215 87 W CA 0.527 57.995 57.345 0.205 0.000 1.236 87 W CB -0.770 28.759 29.460 0.116 0.000 1.130 87 W HN 0.180 nan 8.180 nan 0.000 0.541 88 I N 0.387 121.282 120.570 0.541 0.000 2.127 88 I HA -0.327 3.844 4.170 0.001 0.000 0.241 88 I C 2.131 178.349 176.117 0.169 0.000 1.075 88 I CA 1.763 63.226 61.300 0.272 0.000 1.334 88 I CB -0.802 37.167 38.000 -0.051 0.000 1.040 88 I HN -0.179 nan 8.210 nan 0.000 0.405 89 D N 0.897 121.366 120.400 0.115 0.000 2.133 89 D HA -0.213 4.427 4.640 0.001 0.000 0.195 89 D C 2.047 178.418 176.300 0.119 0.000 0.997 89 D CA 1.403 55.450 54.000 0.077 0.000 0.840 89 D CB -0.351 40.482 40.800 0.054 0.000 0.947 89 D HN 0.483 nan 8.370 nan 0.000 0.452 90 E N -0.436 119.875 120.200 0.185 0.000 2.274 90 E HA -0.023 4.327 4.350 0.001 0.000 0.194 90 E C 0.058 176.753 176.600 0.159 0.000 0.996 90 E CA 0.635 57.138 56.400 0.171 0.000 0.840 90 E CB 0.262 30.095 29.700 0.222 0.000 0.772 90 E HN 0.105 nan 8.360 nan 0.000 0.491 91 T N 3.271 117.961 114.554 0.226 0.000 3.154 91 T HA 0.222 4.572 4.350 0.001 0.000 0.381 91 T C -2.514 172.341 174.700 0.259 0.000 1.368 91 T CA -1.510 60.729 62.100 0.231 0.000 1.155 91 T CB 1.079 70.132 68.868 0.308 0.000 1.120 91 T HN -0.017 nan 8.240 nan 0.000 0.570 92 P HA 0.326 nan 4.420 nan 0.000 0.275 92 P C -2.804 174.607 177.300 0.184 0.000 1.228 92 P CA -1.848 61.333 63.100 0.134 0.000 0.786 92 P CB -0.076 31.671 31.700 0.078 0.000 0.927 93 P HA -0.026 nan 4.420 nan 0.000 0.263 93 P C 0.155 177.527 177.300 0.120 0.000 1.195 93 P CA -0.020 63.203 63.100 0.206 0.000 0.762 93 P CB 0.099 31.875 31.700 0.127 0.000 0.799 94 V N 1.026 121.006 119.914 0.110 0.000 3.139 94 V HA 0.069 4.189 4.120 0.001 0.000 0.307 94 V C 0.707 176.832 176.094 0.052 0.000 1.095 94 V CA 0.414 62.756 62.300 0.069 0.000 1.160 94 V CB 0.550 32.407 31.823 0.056 0.000 1.003 94 V HN 0.322 nan 8.190 nan 0.000 0.489 95 D N 0.831 121.253 120.400 0.036 0.000 2.339 95 D HA 0.088 4.728 4.640 0.001 0.000 0.217 95 D C 1.117 177.428 176.300 0.019 0.000 1.050 95 D CA 0.543 54.557 54.000 0.024 0.000 0.856 95 D CB -0.046 40.766 40.800 0.019 0.000 0.922 95 D HN 0.935 nan 8.370 nan 0.000 0.518 96 Q N 0.142 119.955 119.800 0.023 0.000 2.394 96 Q HA -0.088 4.252 4.340 0.001 0.000 0.347 96 Q C -1.679 174.327 176.000 0.011 0.000 1.144 96 Q CA -0.430 55.384 55.803 0.018 0.000 1.050 96 Q CB 0.212 28.965 28.738 0.024 0.000 1.188 96 Q HN -0.029 nan 8.270 nan 0.000 0.406 97 P HA -0.278 nan 4.420 nan 0.000 0.211 97 P C 0.029 177.323 177.300 -0.010 0.000 1.181 97 P CA 1.904 65.000 63.100 -0.006 0.000 0.929 97 P CB -0.318 31.377 31.700 -0.008 0.000 0.789 98 S N -0.667 115.030 115.700 -0.006 0.000 3.701 98 S HA -0.254 4.217 4.470 0.001 0.000 0.853 98 S C 0.880 175.454 174.600 -0.043 0.000 1.288 98 S CA 1.384 59.580 58.200 -0.006 0.000 0.703 98 S CB -0.169 63.047 63.200 0.027 0.000 0.697 98 S HN 0.553 nan 8.310 nan 0.000 0.304 99 R N 1.676 122.128 120.500 -0.081 0.000 2.531 99 R HA 0.439 4.779 4.340 0.001 0.000 0.316 99 R C 0.355 176.410 176.300 -0.408 0.000 0.955 99 R CA -0.323 55.630 56.100 -0.246 0.000 1.120 99 R CB 0.099 30.188 30.300 -0.352 0.000 1.361 99 R HN 0.472 nan 8.270 nan 0.000 0.534 100 F N 1.014 120.966 119.950 0.004 0.000 3.142 100 F HA 0.530 5.057 4.527 0.001 0.000 0.166 100 F C 1.304 177.110 175.800 0.009 0.000 1.598 100 F CA -0.255 57.746 58.000 0.001 0.000 0.920 100 F CB -0.508 38.490 39.000 -0.004 0.000 1.949 100 F HN -0.042 nan 8.300 nan 0.000 0.306 101 G N 1.046 110.006 108.800 0.268 0.000 2.442 101 G HA2 0.105 4.065 3.960 0.001 0.000 0.249 101 G HA3 0.105 4.065 3.960 0.001 0.000 0.249 101 G C -0.563 174.413 174.900 0.126 0.000 1.263 101 G CA -0.375 44.805 45.100 0.133 0.000 0.846 101 G HN 0.368 nan 8.290 nan 0.000 0.555 102 N N 1.418 120.203 118.700 0.141 0.000 2.470 102 N HA 0.028 4.769 4.740 0.001 0.000 0.268 102 N C 0.965 176.538 175.510 0.105 0.000 1.136 102 N CA -0.565 52.573 53.050 0.147 0.000 0.961 102 N CB 0.791 39.418 38.487 0.233 0.000 1.067 102 N HN 0.255 nan 8.380 nan 0.000 0.468 103 K N 2.728 123.176 120.400 0.079 0.000 2.574 103 K HA -0.049 4.271 4.320 0.001 0.000 0.193 103 K C 1.163 177.770 176.600 0.012 0.000 1.035 103 K CA 0.224 56.543 56.287 0.053 0.000 0.982 103 K CB -0.275 32.253 32.500 0.047 0.000 0.795 103 K HN 0.574 nan 8.250 nan 0.000 0.491 104 A N -0.009 122.804 122.820 -0.011 0.000 2.167 104 A HA -0.108 4.212 4.320 0.001 0.000 0.214 104 A C 1.916 179.232 177.584 -0.447 0.000 1.151 104 A CA 0.219 52.203 52.037 -0.088 0.000 0.735 104 A CB -0.420 18.639 19.000 0.099 0.000 0.802 104 A HN 0.337 nan 8.150 nan 0.000 0.467 105 Y N 1.207 121.075 120.300 -0.721 0.000 2.165 105 Y HA -0.248 4.302 4.550 0.001 0.000 0.286 105 Y C 2.408 178.209 175.900 -0.165 0.000 1.155 105 Y CA 2.081 59.729 58.100 -0.753 0.000 1.164 105 Y CB -0.131 38.086 38.460 -0.406 0.000 0.978 105 Y HN 0.257 nan 8.280 nan 0.000 0.513 106 R N -0.635 119.843 120.500 -0.037 0.000 2.105 106 R HA -0.148 4.193 4.340 0.001 0.000 0.239 106 R C 2.012 178.278 176.300 -0.057 0.000 1.135 106 R CA 1.931 58.032 56.100 0.002 0.000 0.967 106 R CB -1.273 29.050 30.300 0.040 0.000 0.861 106 R HN 0.383 nan 8.270 nan 0.000 0.442 107 T N 0.069 114.575 114.554 -0.081 0.000 2.777 107 T HA -0.181 4.170 4.350 0.001 0.000 0.266 107 T C 1.385 176.019 174.700 -0.110 0.000 1.040 107 T CA 1.270 63.320 62.100 -0.082 0.000 1.141 107 T CB -0.333 68.507 68.868 -0.047 0.000 0.868 107 T HN 0.502 nan 8.240 nan 0.000 0.444 108 W N 0.710 121.823 121.300 -0.311 0.000 2.379 108 W HA -0.123 4.537 4.660 0.001 0.000 0.307 108 W C 2.132 178.453 176.519 -0.329 0.000 1.200 108 W CA 0.640 57.817 57.345 -0.280 0.000 1.297 108 W CB -0.519 28.795 29.460 -0.242 0.000 1.140 108 W HN 0.240 nan 8.180 nan 0.000 0.507 109 Y N 1.252 121.363 120.300 -0.314 0.000 2.128 109 Y HA -0.246 4.305 4.550 0.001 0.000 0.284 109 Y C 2.435 178.109 175.900 -0.377 0.000 1.154 109 Y CA 2.902 60.760 58.100 -0.404 0.000 1.149 109 Y CB -1.029 37.236 38.460 -0.325 0.000 0.976 109 Y HN 0.006 nan 8.280 nan 0.000 0.505 110 A N -0.164 122.505 122.820 -0.252 0.000 2.032 110 A HA -0.278 4.042 4.320 0.001 0.000 0.221 110 A C 2.157 179.468 177.584 -0.455 0.000 1.165 110 A CA 2.082 53.954 52.037 -0.276 0.000 0.645 110 A CB -0.712 18.194 19.000 -0.157 0.000 0.807 110 A HN 0.507 nan 8.150 nan 0.000 0.453 111 K N -0.775 119.261 120.400 -0.607 0.000 2.062 111 K HA -0.021 4.300 4.320 0.001 0.000 0.205 111 K C 1.777 177.902 176.600 -0.791 0.000 1.051 111 K CA 1.157 56.968 56.287 -0.793 0.000 0.941 111 K CB -0.383 31.465 32.500 -1.087 0.000 0.719 111 K HN 0.294 nan 8.250 nan 0.000 0.440 112 L N 1.508 122.233 121.223 -0.830 0.000 2.012 112 L HA -0.197 4.143 4.340 0.001 0.000 0.210 112 L C 1.737 178.305 176.870 -0.502 0.000 1.073 112 L CA 2.331 56.811 54.840 -0.600 0.000 0.748 112 L CB -0.838 40.729 42.059 -0.819 0.000 0.891 112 L HN 0.370 nan 8.230 nan 0.000 0.431 113 D N -1.169 118.839 120.400 -0.654 0.000 2.123 113 D HA -0.228 4.412 4.640 0.001 0.000 0.196 113 D C 2.007 178.156 176.300 -0.252 0.000 0.992 113 D CA 1.303 55.057 54.000 -0.410 0.000 0.833 113 D CB 0.023 40.623 40.800 -0.335 0.000 0.954 113 D HN 0.375 nan 8.370 nan 0.000 0.455 114 E N -0.121 119.912 120.200 -0.279 0.000 2.058 114 E HA -0.168 4.182 4.350 0.001 0.000 0.194 114 E C 1.888 178.395 176.600 -0.155 0.000 0.997 114 E CA 1.049 57.325 56.400 -0.208 0.000 0.801 114 E CB -0.027 29.519 29.700 -0.257 0.000 0.746 114 E HN 0.495 nan 8.360 nan 0.000 0.450 115 E N -0.482 119.618 120.200 -0.166 0.000 2.389 115 E HA 0.144 4.494 4.350 0.001 0.000 0.199 115 E C 1.913 178.518 176.600 0.009 0.000 0.978 115 E CA 0.534 56.907 56.400 -0.045 0.000 0.912 115 E CB 0.001 29.735 29.700 0.057 0.000 0.907 115 E HN 0.126 nan 8.360 nan 0.000 0.494 116 A N 2.174 124.974 122.820 -0.033 0.000 1.909 116 A HA -0.330 3.990 4.320 0.001 0.000 0.221 116 A C 2.068 179.672 177.584 0.032 0.000 1.223 116 A CA 2.225 54.259 52.037 -0.005 0.000 0.658 116 A CB -0.693 18.287 19.000 -0.034 0.000 0.831 116 A HN 0.267 nan 8.150 nan 0.000 0.462 117 E N -0.515 119.695 120.200 0.016 0.000 2.049 117 E HA -0.212 4.139 4.350 0.001 0.000 0.198 117 E C 1.772 178.388 176.600 0.028 0.000 1.007 117 E CA 1.258 57.671 56.400 0.022 0.000 0.809 117 E CB -0.287 29.415 29.700 0.003 0.000 0.749 117 E HN 0.609 nan 8.360 nan 0.000 0.450 118 N N 0.472 119.187 118.700 0.025 0.000 2.443 118 N HA -0.119 4.621 4.740 0.001 0.000 0.184 118 N C 1.769 177.307 175.510 0.046 0.000 1.037 118 N CA 0.786 53.856 53.050 0.032 0.000 0.896 118 N CB -0.020 38.488 38.487 0.035 0.000 0.959 118 N HN 0.194 nan 8.380 nan 0.000 0.442 119 L N -0.260 120.998 121.223 0.058 0.000 2.168 119 L HA 0.028 4.368 4.340 0.001 0.000 0.203 119 L C 2.034 178.951 176.870 0.078 0.000 1.078 119 L CA 0.379 55.254 54.840 0.059 0.000 0.780 119 L CB -0.221 41.868 42.059 0.050 0.000 0.939 119 L HN -0.109 nan 8.230 nan 0.000 0.451 120 V N 0.303 120.277 119.914 0.100 0.000 2.720 120 V HA -0.221 3.900 4.120 0.001 0.000 0.256 120 V C 2.622 178.749 176.094 0.055 0.000 1.082 120 V CA 1.496 63.871 62.300 0.124 0.000 1.101 120 V CB -0.810 31.108 31.823 0.158 0.000 0.693 120 V HN 0.449 nan 8.190 nan 0.000 0.479 121 A N 0.808 123.650 122.820 0.036 0.000 2.015 121 A HA -0.174 4.146 4.320 0.001 0.000 0.219 121 A C 2.438 180.033 177.584 0.018 0.000 1.163 121 A CA 1.977 54.022 52.037 0.014 0.000 0.646 121 A CB -0.750 18.257 19.000 0.011 0.000 0.806 121 A HN 0.622 nan 8.150 nan 0.000 0.448 122 T N -3.708 110.864 114.554 0.030 0.000 3.072 122 T HA 0.054 4.405 4.350 0.001 0.000 0.266 122 T C 1.381 176.099 174.700 0.030 0.000 1.127 122 T CA 1.329 63.446 62.100 0.029 0.000 1.107 122 T CB 0.014 68.899 68.868 0.029 0.000 0.910 122 T HN 0.051 nan 8.240 nan 0.000 0.513 123 V N 0.382 120.316 119.914 0.033 0.000 2.922 123 V HA 0.275 4.395 4.120 0.001 0.000 0.242 123 V C 0.970 177.062 176.094 -0.004 0.000 1.094 123 V CA 0.113 62.429 62.300 0.026 0.000 1.106 123 V CB 0.698 32.551 31.823 0.050 0.000 0.799 123 V HN 0.361 nan 8.190 nan 0.000 0.474 124 V N 3.666 123.566 119.914 -0.022 0.000 2.465 124 V HA 0.320 4.441 4.120 0.001 0.000 0.279 124 V C -2.013 174.059 176.094 -0.038 0.000 1.045 124 V CA -1.638 60.627 62.300 -0.059 0.000 0.938 124 V CB 1.012 32.771 31.823 -0.107 0.000 0.986 124 V HN 0.344 nan 8.190 nan 0.000 0.467 125 P HA 0.134 nan 4.420 nan 0.000 0.272 125 P C 0.912 178.224 177.300 0.020 0.000 1.223 125 P CA -0.104 63.025 63.100 0.048 0.000 0.784 125 P CB 0.618 32.425 31.700 0.179 0.000 0.923 126 T N 0.397 114.996 114.554 0.075 0.000 2.737 126 T HA -0.214 4.137 4.350 0.001 0.000 0.269 126 T C 1.613 176.354 174.700 0.068 0.000 1.040 126 T CA 1.952 64.085 62.100 0.055 0.000 1.142 126 T CB -0.940 67.966 68.868 0.063 0.000 0.861 126 T HN 0.655 nan 8.240 nan 0.000 0.456 127 H N 1.016 120.089 119.070 0.005 0.000 2.521 127 H HA 0.068 4.624 4.556 0.001 0.000 0.286 127 H C 1.283 176.629 175.328 0.029 0.000 1.034 127 H CA 0.760 56.820 56.048 0.020 0.000 1.278 127 H CB -0.587 29.189 29.762 0.024 0.000 1.386 127 H HN 0.362 nan 8.280 nan 0.000 0.567 128 L N 0.905 121.893 121.223 -0.392 0.000 2.928 128 L HA 0.398 4.739 4.340 0.001 0.000 0.246 128 L C 2.224 178.941 176.870 -0.255 0.000 1.239 128 L CA 0.132 54.779 54.840 -0.322 0.000 1.035 128 L CB 0.370 42.184 42.059 -0.408 0.000 1.360 128 L HN 0.194 nan 8.230 nan 0.000 0.529 129 A N 0.966 123.702 122.820 -0.140 0.000 1.873 129 A HA -0.242 4.078 4.320 0.001 0.000 0.218 129 A C 2.480 179.972 177.584 -0.153 0.000 1.193 129 A CA 1.963 53.935 52.037 -0.110 0.000 0.629 129 A CB -0.510 18.466 19.000 -0.041 0.000 0.826 129 A HN 0.452 nan 8.150 nan 0.000 0.447 130 A N -0.771 121.973 122.820 -0.126 0.000 2.245 130 A HA 0.176 4.496 4.320 0.001 0.000 0.217 130 A C 2.144 179.486 177.584 -0.403 0.000 1.171 130 A CA 1.860 53.828 52.037 -0.114 0.000 0.688 130 A CB -0.696 18.354 19.000 0.083 0.000 0.781 130 A HN 1.099 nan 8.150 nan 0.000 0.479 131 A N -1.004 121.353 122.820 -0.772 0.000 2.030 131 A HA 0.249 4.570 4.320 0.001 0.000 0.215 131 A C 2.024 179.340 177.584 -0.447 0.000 1.164 131 A CA 0.924 52.270 52.037 -1.152 0.000 0.697 131 A CB -0.492 17.708 19.000 -1.334 0.000 0.827 131 A HN 0.286 nan 8.150 nan 0.000 0.457 132 V N 1.110 120.860 119.914 -0.273 0.000 2.233 132 V HA -0.245 3.875 4.120 0.001 0.000 0.252 132 V C -0.103 175.961 176.094 -0.050 0.000 1.063 132 V CA 2.898 65.129 62.300 -0.117 0.000 1.032 132 V CB -1.631 30.146 31.823 -0.076 0.000 0.645 132 V HN 0.391 nan 8.190 nan 0.000 0.446 133 P HA -0.169 nan 4.420 nan 0.000 0.218 133 P C 1.629 178.945 177.300 0.026 0.000 1.148 133 P CA 1.733 64.832 63.100 -0.001 0.000 0.822 133 P CB 0.068 31.770 31.700 0.003 0.000 0.784 134 E N -0.390 119.830 120.200 0.032 0.000 2.051 134 E HA -0.105 4.245 4.350 0.001 0.000 0.189 134 E C 1.739 178.446 176.600 0.179 0.000 0.979 134 E CA 0.959 57.423 56.400 0.107 0.000 0.803 134 E CB -0.572 29.239 29.700 0.184 0.000 0.761 134 E HN -0.095 nan 8.360 nan 0.000 0.451 135 V N 1.257 121.251 119.914 0.133 0.000 2.427 135 V HA -0.199 3.922 4.120 0.001 0.000 0.248 135 V C 2.437 178.756 176.094 0.374 0.000 1.051 135 V CA 1.700 64.125 62.300 0.209 0.000 1.048 135 V CB -0.638 31.188 31.823 0.004 0.000 0.666 135 V HN 0.483 nan 8.190 nan 0.000 0.456 136 A N -0.239 122.725 122.820 0.240 0.000 1.969 136 A HA -0.117 4.203 4.320 0.001 0.000 0.218 136 A C 2.369 180.046 177.584 0.154 0.000 1.169 136 A CA 1.571 53.742 52.037 0.222 0.000 0.635 136 A CB -0.597 18.469 19.000 0.111 0.000 0.810 136 A HN 0.321 nan 8.150 nan 0.000 0.445 137 V N -1.138 118.818 119.914 0.070 0.000 2.370 137 V HA -0.346 3.775 4.120 0.001 0.000 0.252 137 V C 2.331 178.357 176.094 -0.112 0.000 1.068 137 V CA 2.245 64.500 62.300 -0.075 0.000 1.061 137 V CB -1.074 30.627 31.823 -0.204 0.000 0.656 137 V HN 0.707 nan 8.190 nan 0.000 0.455 138 Y N -1.262 119.110 120.300 0.119 0.000 2.263 138 Y HA -0.097 4.454 4.550 0.001 0.000 0.292 138 Y C 2.104 178.102 175.900 0.165 0.000 1.130 138 Y CA 1.244 59.429 58.100 0.142 0.000 1.179 138 Y CB -0.462 38.129 38.460 0.220 0.000 0.998 138 Y HN 0.188 nan 8.280 nan 0.000 0.532 139 L N 0.874 122.243 121.223 0.243 0.000 2.042 139 L HA -0.215 4.125 4.340 0.001 0.000 0.210 139 L C 1.893 178.821 176.870 0.097 0.000 1.076 139 L CA 1.909 56.713 54.840 -0.060 0.000 0.749 139 L CB -0.567 41.328 42.059 -0.273 0.000 0.893 139 L HN 0.047 nan 8.230 nan 0.000 0.432 140 K N -0.721 119.736 120.400 0.095 0.000 2.362 140 K HA -0.076 4.245 4.320 0.001 0.000 0.200 140 K C 1.180 177.931 176.600 0.252 0.000 1.046 140 K CA 0.797 57.159 56.287 0.126 0.000 0.952 140 K CB 0.040 32.579 32.500 0.066 0.000 0.753 140 K HN 0.362 nan 8.250 nan 0.000 0.466 141 E N -0.052 120.275 120.200 0.211 0.000 2.465 141 E HA 0.006 4.356 4.350 0.001 0.000 0.195 141 E C 0.882 177.713 176.600 0.385 0.000 1.028 141 E CA 0.231 56.777 56.400 0.243 0.000 0.899 141 E CB 0.890 30.636 29.700 0.077 0.000 1.032 141 E HN 0.189 nan 8.360 nan 0.000 0.468 142 S N -0.684 115.257 115.700 0.401 0.000 2.559 142 S HA 0.030 4.500 4.470 0.001 0.000 0.226 142 S C 1.317 176.252 174.600 0.558 0.000 1.000 142 S CA 0.045 58.542 58.200 0.495 0.000 0.948 142 S CB 0.075 63.595 63.200 0.533 0.000 0.870 142 S HN 0.051 nan 8.310 nan 0.000 0.497 143 V N -2.363 117.832 119.914 0.468 0.000 3.380 143 V HA 0.755 4.875 4.120 0.001 0.000 0.307 143 V C 0.877 177.211 176.094 0.400 0.000 1.434 143 V CA -0.014 62.593 62.300 0.512 0.000 1.075 143 V CB -0.598 31.627 31.823 0.670 0.000 0.954 143 V HN 0.864 nan 8.190 nan 0.000 0.444 144 G N 0.873 109.583 108.800 -0.150 0.000 2.525 144 G HA2 -0.132 3.828 3.960 0.001 0.000 0.685 144 G HA3 -0.132 3.828 3.960 0.001 0.000 0.685 144 G C -0.963 173.671 174.900 -0.443 0.000 1.290 144 G CA -0.156 44.539 45.100 -0.674 0.000 0.915 144 G HN 0.615 nan 8.290 nan 0.000 0.548 145 N N -0.360 118.143 118.700 -0.329 0.000 2.430 145 N HA 0.446 5.187 4.740 0.001 0.000 0.292 145 N C 1.266 176.692 175.510 -0.140 0.000 1.051 145 N CA 0.344 53.290 53.050 -0.173 0.000 0.917 145 N CB 1.823 40.265 38.487 -0.075 0.000 1.164 145 N HN 0.644 nan 8.380 nan 0.000 0.484 146 S N 2.025 117.611 115.700 -0.190 0.000 2.425 146 S HA -0.034 4.437 4.470 0.001 0.000 0.225 146 S C 1.277 175.880 174.600 0.005 0.000 1.024 146 S CA 1.221 59.406 58.200 -0.025 0.000 0.951 146 S CB 0.070 63.072 63.200 -0.329 0.000 0.796 146 S HN 0.724 nan 8.310 nan 0.000 0.498 147 T N 0.759 115.276 114.554 -0.062 0.000 2.978 147 T HA 0.168 4.518 4.350 0.001 0.000 0.262 147 T C 1.834 176.505 174.700 -0.048 0.000 1.063 147 T CA 0.469 62.545 62.100 -0.040 0.000 1.140 147 T CB -0.088 68.750 68.868 -0.049 0.000 0.886 147 T HN 0.242 nan 8.240 nan 0.000 0.470 148 R N 0.454 120.909 120.500 -0.076 0.000 2.362 148 R HA 0.301 4.641 4.340 0.001 0.000 0.227 148 R C -0.104 176.126 176.300 -0.115 0.000 0.905 148 R CA -0.097 55.948 56.100 -0.091 0.000 1.067 148 R CB -0.101 30.148 30.300 -0.085 0.000 1.078 148 R HN 0.305 nan 8.270 nan 0.000 0.516 149 I N 3.165 123.640 120.570 -0.160 0.000 6.945 149 I HA -0.348 3.822 4.170 0.001 0.000 0.126 149 I C -0.897 175.061 176.117 -0.266 0.000 1.748 149 I CA 0.892 62.002 61.300 -0.317 0.000 2.254 149 I CB -1.275 36.616 38.000 -0.182 0.000 3.408 149 I HN 0.360 nan 8.210 nan 0.000 0.230 150 D N 1.474 121.737 120.400 -0.228 0.000 2.652 150 D HA 0.721 5.361 4.640 0.001 0.000 0.285 150 D C -0.858 175.471 176.300 0.048 0.000 1.173 150 D CA -0.853 53.130 54.000 -0.028 0.000 0.981 150 D CB 1.467 42.287 40.800 0.033 0.000 1.440 150 D HN 0.109 nan 8.370 nan 0.000 0.485 151 Y N -0.914 119.463 120.300 0.127 0.000 2.521 151 Y HA 0.561 5.112 4.550 0.001 0.000 0.332 151 Y C -0.910 175.289 175.900 0.498 0.000 1.121 151 Y CA -0.213 58.020 58.100 0.223 0.000 1.037 151 Y CB 1.814 40.296 38.460 0.037 0.000 1.330 151 Y HN 0.877 nan 8.280 nan 0.000 0.452 152 G N 0.694 109.556 108.800 0.105 0.000 2.663 152 G HA2 0.344 4.304 3.960 0.001 0.000 0.299 152 G HA3 0.344 4.304 3.960 0.001 0.000 0.299 152 G C 0.218 175.127 174.900 0.016 0.000 1.372 152 G CA -0.227 44.977 45.100 0.173 0.000 0.781 152 G HN 0.847 nan 8.290 nan 0.000 0.491 153 T N -2.231 112.440 114.554 0.195 0.000 2.881 153 T HA 0.002 4.353 4.350 0.001 0.000 0.270 153 T C 2.382 177.195 174.700 0.190 0.000 1.068 153 T CA 2.092 64.362 62.100 0.284 0.000 1.131 153 T CB -0.424 68.677 68.868 0.389 0.000 0.871 153 T HN 1.004 nan 8.240 nan 0.000 0.479 154 G N 0.696 109.506 108.800 0.017 0.000 2.432 154 G HA2 -0.179 3.781 3.960 0.001 0.000 0.219 154 G HA3 -0.179 3.781 3.960 0.001 0.000 0.219 154 G C 1.248 176.087 174.900 -0.101 0.000 1.135 154 G CA 0.751 45.809 45.100 -0.071 0.000 0.767 154 G HN 0.687 nan 8.290 nan 0.000 0.550 155 H N -0.656 118.401 119.070 -0.022 0.000 2.436 155 H HA 0.118 4.675 4.556 0.001 0.000 0.294 155 H C 2.336 177.794 175.328 0.217 0.000 1.048 155 H CA 1.131 57.172 56.048 -0.011 0.000 1.353 155 H CB 0.223 29.788 29.762 -0.329 0.000 1.414 155 H HN 0.432 nan 8.280 nan 0.000 0.536 156 E N 0.937 121.358 120.200 0.368 0.000 2.072 156 E HA -0.166 4.185 4.350 0.001 0.000 0.191 156 E C 2.348 179.332 176.600 0.640 0.000 0.985 156 E CA 0.777 57.564 56.400 0.645 0.000 0.801 156 E CB -0.049 30.048 29.700 0.662 0.000 0.750 156 E HN 0.471 nan 8.360 nan 0.000 0.452 157 A N 1.408 124.548 122.820 0.534 0.000 1.908 157 A HA -0.157 4.163 4.320 0.001 0.000 0.218 157 A C 2.428 180.360 177.584 0.581 0.000 1.181 157 A CA 1.930 54.325 52.037 0.598 0.000 0.627 157 A CB -0.860 18.380 19.000 0.400 0.000 0.818 157 A HN 0.423 nan 8.150 nan 0.000 0.445 158 A N -1.448 121.629 122.820 0.428 0.000 1.948 158 A HA -0.126 4.195 4.320 0.001 0.000 0.220 158 A C 2.032 179.921 177.584 0.509 0.000 1.177 158 A CA 1.782 54.058 52.037 0.399 0.000 0.636 158 A CB -0.685 18.501 19.000 0.310 0.000 0.815 158 A HN 0.651 nan 8.150 nan 0.000 0.449 159 F N 0.538 120.701 119.950 0.354 0.000 2.259 159 F HA 0.102 4.630 4.527 0.001 0.000 0.298 159 F C 2.482 178.533 175.800 0.419 0.000 1.088 159 F CA 0.603 58.750 58.000 0.245 0.000 1.358 159 F CB -0.378 38.469 39.000 -0.255 0.000 1.040 159 F HN 0.247 nan 8.300 nan 0.000 0.505 160 A N 0.171 123.319 122.820 0.547 0.000 1.902 160 A HA -0.055 4.265 4.320 0.001 0.000 0.217 160 A C 2.404 180.264 177.584 0.459 0.000 1.181 160 A CA 1.746 54.104 52.037 0.535 0.000 0.623 160 A CB -1.432 17.934 19.000 0.610 0.000 0.818 160 A HN 0.408 nan 8.150 nan 0.000 0.443 161 A N -1.224 121.886 122.820 0.482 0.000 1.929 161 A HA 0.057 4.378 4.320 0.001 0.000 0.216 161 A C 1.982 179.421 177.584 -0.242 0.000 1.176 161 A CA 1.383 53.530 52.037 0.184 0.000 0.628 161 A CB -0.709 18.379 19.000 0.147 0.000 0.816 161 A HN 0.694 nan 8.150 nan 0.000 0.444 162 F N 1.042 120.864 119.950 -0.213 0.000 2.063 162 F HA -0.250 4.277 4.527 0.001 0.000 0.298 162 F C 1.815 177.441 175.800 -0.289 0.000 1.109 162 F CA 2.200 60.064 58.000 -0.226 0.000 1.212 162 F CB -0.451 38.457 39.000 -0.154 0.000 0.973 162 F HN 0.157 nan 8.300 nan 0.000 0.480 163 L N -0.841 120.159 121.223 -0.371 0.000 2.093 163 L HA -0.210 4.131 4.340 0.001 0.000 0.208 163 L C 2.850 179.423 176.870 -0.496 0.000 1.085 163 L CA 1.137 55.737 54.840 -0.399 0.000 0.755 163 L CB -1.236 40.791 42.059 -0.054 0.000 0.904 163 L HN 0.426 nan 8.230 nan 0.000 0.435 164 C N 0.041 118.932 119.300 -0.680 0.000 2.385 164 C HA -0.276 4.185 4.460 0.001 0.000 0.275 164 C C 3.152 177.755 174.990 -0.644 0.000 1.207 164 C CA 1.263 59.596 59.018 -1.142 0.000 1.760 164 C CB -0.869 26.375 27.740 -0.827 0.000 2.051 164 C HN 0.728 nan 8.230 nan 0.000 0.467 165 C N 0.316 119.318 119.300 -0.496 0.000 2.413 165 C HA -0.103 4.358 4.460 0.001 0.000 0.276 165 C C 2.550 177.349 174.990 -0.319 0.000 1.248 165 C CA 1.094 59.902 59.018 -0.350 0.000 1.742 165 C CB -1.601 25.939 27.740 -0.333 0.000 2.017 165 C HN 0.651 nan 8.230 nan 0.000 0.481 166 L N -0.053 120.917 121.223 -0.421 0.000 2.131 166 L HA -0.188 4.153 4.340 0.001 0.000 0.210 166 L C 2.574 179.303 176.870 -0.234 0.000 1.092 166 L CA 1.257 55.894 54.840 -0.338 0.000 0.759 166 L CB -0.695 41.117 42.059 -0.412 0.000 0.903 166 L HN 0.505 nan 8.230 nan 0.000 0.435 167 C N -0.708 118.428 119.300 -0.274 0.000 2.476 167 C HA -0.084 4.376 4.460 0.001 0.000 0.278 167 C C 2.797 177.692 174.990 -0.158 0.000 1.274 167 C CA 0.101 58.997 59.018 -0.203 0.000 1.713 167 C CB -0.508 27.077 27.740 -0.259 0.000 2.039 167 C HN 0.385 nan 8.230 nan 0.000 0.484 168 K N 1.424 121.711 120.400 -0.187 0.000 2.074 168 K HA -0.145 4.176 4.320 0.001 0.000 0.209 168 K C 1.597 178.173 176.600 -0.040 0.000 1.048 168 K CA 1.675 57.901 56.287 -0.103 0.000 0.926 168 K CB -0.578 31.866 32.500 -0.094 0.000 0.713 168 K HN 0.754 nan 8.250 nan 0.000 0.444 169 I N -3.092 117.455 120.570 -0.038 0.000 3.684 169 I HA 0.201 4.371 4.170 0.001 0.000 0.304 169 I C 0.798 176.905 176.117 -0.017 0.000 1.278 169 I CA 0.588 61.892 61.300 0.007 0.000 1.272 169 I CB -0.094 37.915 38.000 0.014 0.000 1.029 169 I HN 0.145 nan 8.210 nan 0.000 0.458 170 G N 1.358 110.135 108.800 -0.039 0.000 2.182 170 G HA2 -0.209 3.751 3.960 0.001 0.000 0.248 170 G HA3 -0.209 3.751 3.960 0.001 0.000 0.248 170 G C 0.453 175.339 174.900 -0.023 0.000 1.042 170 G CA 0.296 45.383 45.100 -0.022 0.000 0.775 170 G HN 0.302 nan 8.290 nan 0.000 0.501 171 V N -0.456 119.425 119.914 -0.056 0.000 2.575 171 V HA 0.295 4.415 4.120 0.001 0.000 0.242 171 V C 1.668 177.733 176.094 -0.048 0.000 1.045 171 V CA 1.188 63.457 62.300 -0.052 0.000 1.065 171 V CB 0.042 31.814 31.823 -0.086 0.000 0.717 171 V HN 0.397 nan 8.190 nan 0.000 0.467 172 L N 1.587 122.766 121.223 -0.073 0.000 2.275 172 L HA 0.433 4.774 4.340 0.001 0.000 0.288 172 L C 0.176 177.021 176.870 -0.040 0.000 1.046 172 L CA -0.214 54.594 54.840 -0.054 0.000 0.805 172 L CB 0.939 42.954 42.059 -0.073 0.000 1.193 172 L HN 0.184 nan 8.230 nan 0.000 0.426 173 R N 1.536 122.024 120.500 -0.021 0.000 2.782 173 R HA 0.223 4.563 4.340 0.001 0.000 0.258 173 R C 0.937 177.228 176.300 -0.015 0.000 1.055 173 R CA -0.623 55.468 56.100 -0.015 0.000 1.065 173 R CB 1.494 31.790 30.300 -0.006 0.000 1.172 173 R HN 0.456 nan 8.270 nan 0.000 0.510 174 V N 1.561 121.466 119.914 -0.014 0.000 2.277 174 V HA -0.316 3.804 4.120 0.001 0.000 0.253 174 V C 1.278 177.352 176.094 -0.033 0.000 1.067 174 V CA 2.448 64.736 62.300 -0.021 0.000 1.047 174 V CB -0.285 31.527 31.823 -0.017 0.000 0.649 174 V HN 0.648 nan 8.190 nan 0.000 0.447 175 D N -0.304 120.084 120.400 -0.020 0.000 2.228 175 D HA -0.178 4.463 4.640 0.001 0.000 0.203 175 D C 1.538 177.824 176.300 -0.025 0.000 0.988 175 D CA 1.751 55.742 54.000 -0.015 0.000 0.864 175 D CB -0.254 40.548 40.800 0.003 0.000 0.928 175 D HN 0.610 nan 8.370 nan 0.000 0.469 176 D N 0.430 120.808 120.400 -0.036 0.000 2.339 176 D HA -0.055 4.585 4.640 0.001 0.000 0.217 176 D C 2.094 178.318 176.300 -0.127 0.000 1.050 176 D CA 0.091 54.061 54.000 -0.051 0.000 0.856 176 D CB 0.060 40.845 40.800 -0.025 0.000 0.922 176 D HN 0.496 nan 8.370 nan 0.000 0.518 177 Q N 0.416 120.123 119.800 -0.154 0.000 2.500 177 Q HA -0.058 4.283 4.340 0.001 0.000 0.213 177 Q C 1.640 177.400 176.000 -0.401 0.000 0.974 177 Q CA 0.742 56.397 55.803 -0.248 0.000 0.918 177 Q CB -0.178 28.428 28.738 -0.220 0.000 0.980 177 Q HN 0.287 nan 8.270 nan 0.000 0.505 178 I N 0.869 121.198 120.570 -0.402 0.000 2.585 178 I HA -0.013 4.157 4.170 0.001 0.000 0.254 178 I C 2.356 178.023 176.117 -0.750 0.000 1.129 178 I CA 0.921 61.837 61.300 -0.640 0.000 1.455 178 I CB -0.151 37.534 38.000 -0.525 0.000 1.111 178 I HN 0.203 nan 8.210 nan 0.000 0.433 179 A N 0.643 123.149 122.820 -0.523 0.000 2.072 179 A HA 0.102 4.422 4.320 0.001 0.000 0.216 179 A C 2.266 179.746 177.584 -0.172 0.000 1.156 179 A CA 0.651 52.433 52.037 -0.425 0.000 0.701 179 A CB -0.651 18.290 19.000 -0.098 0.000 0.816 179 A HN 0.348 nan 8.150 nan 0.000 0.458 180 I N -0.236 120.225 120.570 -0.182 0.000 2.361 180 I HA -0.206 3.965 4.170 0.001 0.000 0.251 180 I C 1.982 178.050 176.117 -0.081 0.000 1.133 180 I CA 1.144 62.386 61.300 -0.097 0.000 1.413 180 I CB 0.027 37.940 38.000 -0.145 0.000 1.073 180 I HN 0.206 nan 8.210 nan 0.000 0.424 181 V N -0.912 118.858 119.914 -0.240 0.000 2.672 181 V HA -0.057 4.063 4.120 0.001 0.000 0.242 181 V C 1.956 178.200 176.094 0.250 0.000 1.059 181 V CA 0.978 63.193 62.300 -0.141 0.000 1.081 181 V CB -0.531 30.969 31.823 -0.537 0.000 0.752 181 V HN 0.171 nan 8.190 nan 0.000 0.472 182 F N 0.719 120.552 119.950 -0.195 0.000 2.512 182 F HA 0.181 4.708 4.527 0.001 0.000 0.296 182 F C 2.176 177.981 175.800 0.010 0.000 1.110 182 F CA 1.114 59.038 58.000 -0.126 0.000 1.446 182 F CB -0.176 38.630 39.000 -0.323 0.000 1.092 182 F HN 0.142 nan 8.300 nan 0.000 0.554 183 K N -0.852 119.663 120.400 0.193 0.000 2.325 183 K HA 0.116 4.436 4.320 0.001 0.000 0.203 183 K C 1.820 178.543 176.600 0.204 0.000 1.128 183 K CA 0.513 56.927 56.287 0.211 0.000 0.931 183 K CB 0.197 32.849 32.500 0.254 0.000 1.125 183 K HN -0.073 nan 8.250 nan 0.000 0.487 184 V N 0.922 120.972 119.914 0.226 0.000 2.300 184 V HA -0.103 4.017 4.120 0.001 0.000 0.241 184 V C 1.912 178.258 176.094 0.419 0.000 1.034 184 V CA 1.502 63.980 62.300 0.298 0.000 1.021 184 V CB -0.412 31.583 31.823 0.288 0.000 0.662 184 V HN 0.272 nan 8.190 nan 0.000 0.458 185 F N 1.115 121.261 119.950 0.326 0.000 2.325 185 F HA -0.090 4.437 4.527 0.001 0.000 0.299 185 F C 2.196 178.213 175.800 0.362 0.000 1.090 185 F CA 1.785 60.056 58.000 0.452 0.000 1.392 185 F CB -0.311 38.949 39.000 0.433 0.000 1.053 185 F HN 0.158 nan 8.300 nan 0.000 0.521 186 N N -0.145 118.767 118.700 0.353 0.000 2.142 186 N HA -0.248 4.493 4.740 0.001 0.000 0.186 186 N C 2.087 177.622 175.510 0.042 0.000 1.023 186 N CA 0.695 53.847 53.050 0.169 0.000 0.852 186 N CB -0.081 38.486 38.487 0.133 0.000 0.998 186 N HN 0.119 nan 8.380 nan 0.000 0.424 187 R N 0.050 120.599 120.500 0.083 0.000 2.092 187 R HA -0.157 4.184 4.340 0.001 0.000 0.231 187 R C 2.090 178.360 176.300 -0.050 0.000 1.119 187 R CA 1.236 57.350 56.100 0.022 0.000 0.970 187 R CB -0.820 29.524 30.300 0.074 0.000 0.864 187 R HN 0.397 nan 8.270 nan 0.000 0.440 188 Y N 0.485 120.670 120.300 -0.191 0.000 2.181 188 Y HA -0.149 4.401 4.550 0.001 0.000 0.288 188 Y C 1.520 177.159 175.900 -0.436 0.000 1.146 188 Y CA 1.861 59.723 58.100 -0.396 0.000 1.164 188 Y CB -0.253 37.829 38.460 -0.629 0.000 0.982 188 Y HN 0.067 nan 8.280 nan 0.000 0.515 189 L N 0.142 121.052 121.223 -0.520 0.000 2.201 189 L HA -0.172 4.168 4.340 0.001 0.000 0.212 189 L C 2.315 178.878 176.870 -0.512 0.000 1.105 189 L CA 1.524 56.014 54.840 -0.583 0.000 0.775 189 L CB -0.487 41.350 42.059 -0.370 0.000 0.913 189 L HN 0.285 nan 8.230 nan 0.000 0.440 190 E N -0.458 119.528 120.200 -0.357 0.000 2.152 190 E HA -0.146 4.204 4.350 0.001 0.000 0.192 190 E C 2.237 178.627 176.600 -0.350 0.000 0.983 190 E CA 0.994 57.207 56.400 -0.311 0.000 0.818 190 E CB 0.119 29.708 29.700 -0.185 0.000 0.758 190 E HN 0.292 nan 8.360 nan 0.000 0.467 191 V N 0.943 120.637 119.914 -0.367 0.000 2.488 191 V HA -0.217 3.903 4.120 0.001 0.000 0.246 191 V C 2.202 177.989 176.094 -0.512 0.000 1.046 191 V CA 1.064 63.147 62.300 -0.362 0.000 1.053 191 V CB -0.275 31.394 31.823 -0.256 0.000 0.679 191 V HN 0.310 nan 8.190 nan 0.000 0.458 192 M N -0.080 119.090 119.600 -0.718 0.000 2.086 192 M HA -0.124 4.357 4.480 0.001 0.000 0.261 192 M C 2.325 178.152 176.300 -0.789 0.000 1.067 192 M CA 1.685 56.468 55.300 -0.860 0.000 1.116 192 M CB -1.252 30.662 32.600 -1.143 0.000 1.348 192 M HN 0.259 nan 8.290 nan 0.000 0.407 193 R N -0.051 119.990 120.500 -0.765 0.000 2.091 193 R HA -0.171 4.170 4.340 0.001 0.000 0.238 193 R C 2.312 178.351 176.300 -0.434 0.000 1.136 193 R CA 1.589 57.226 56.100 -0.772 0.000 0.959 193 R CB -0.350 29.341 30.300 -1.015 0.000 0.856 193 R HN 0.357 nan 8.270 nan 0.000 0.437 194 K N 0.985 121.140 120.400 -0.407 0.000 2.026 194 K HA -0.147 4.174 4.320 0.001 0.000 0.208 194 K C 2.015 178.388 176.600 -0.379 0.000 1.048 194 K CA 1.283 57.375 56.287 -0.325 0.000 0.929 194 K CB -0.081 32.245 32.500 -0.291 0.000 0.713 194 K HN 0.085 nan 8.250 nan 0.000 0.439 195 L N 0.724 121.680 121.223 -0.446 0.000 2.012 195 L HA -0.240 4.100 4.340 0.001 0.000 0.210 195 L C 2.632 179.309 176.870 -0.323 0.000 1.073 195 L CA 1.537 56.132 54.840 -0.409 0.000 0.748 195 L CB -0.455 41.348 42.059 -0.426 0.000 0.891 195 L HN 0.267 nan 8.230 nan 0.000 0.431 196 Q N -0.160 119.395 119.800 -0.408 0.000 2.124 196 Q HA -0.210 4.130 4.340 0.001 0.000 0.202 196 Q C 2.196 178.115 176.000 -0.136 0.000 0.977 196 Q CA 1.519 57.113 55.803 -0.348 0.000 0.850 196 Q CB -0.011 28.380 28.738 -0.580 0.000 0.901 196 Q HN 0.435 nan 8.270 nan 0.000 0.429 197 K N -0.420 119.906 120.400 -0.123 0.000 1.980 197 K HA -0.049 4.272 4.320 0.001 0.000 0.208 197 K C 2.263 178.767 176.600 -0.160 0.000 1.043 197 K CA 1.665 57.897 56.287 -0.093 0.000 0.938 197 K CB -0.202 32.252 32.500 -0.077 0.000 0.724 197 K HN 0.114 nan 8.250 nan 0.000 0.438 198 T N 0.472 114.848 114.554 -0.296 0.000 2.720 198 T HA -0.150 4.201 4.350 0.001 0.000 0.268 198 T C 1.236 175.693 174.700 -0.405 0.000 1.037 198 T CA 1.453 63.290 62.100 -0.438 0.000 1.144 198 T CB -0.240 68.184 68.868 -0.741 0.000 0.864 198 T HN 0.185 nan 8.240 nan 0.000 0.444 199 Y N 0.191 120.449 120.300 -0.070 0.000 2.485 199 Y HA 0.507 5.057 4.550 0.001 0.000 0.260 199 Y C 0.718 176.601 175.900 -0.029 0.000 1.173 199 Y CA -1.177 56.908 58.100 -0.025 0.000 1.252 199 Y CB -0.142 38.333 38.460 0.025 0.000 1.123 199 Y HN -0.072 nan 8.280 nan 0.000 0.524 200 R N -0.029 120.501 120.500 0.050 0.000 3.264 200 R HA -0.204 4.136 4.340 0.001 0.000 0.251 200 R C -0.554 175.790 176.300 0.075 0.000 0.971 200 R CA 0.393 56.522 56.100 0.048 0.000 0.658 200 R CB -2.117 28.213 30.300 0.049 0.000 1.095 200 R HN 0.362 nan 8.270 nan 0.000 0.443 201 M N 0.589 120.211 119.600 0.037 0.000 2.252 201 M HA 0.038 4.518 4.480 0.001 0.000 0.333 201 M C 0.967 177.377 176.300 0.184 0.000 1.111 201 M CA 0.758 56.072 55.300 0.022 0.000 1.140 201 M CB 0.429 32.950 32.600 -0.131 0.000 1.538 201 M HN 0.048 nan 8.290 nan 0.000 0.448 202 E N 2.643 122.936 120.200 0.154 0.000 2.318 202 E HA 0.353 4.703 4.350 0.001 0.000 0.265 202 E C -2.340 174.429 176.600 0.281 0.000 1.069 202 E CA -1.645 54.856 56.400 0.170 0.000 0.893 202 E CB 0.472 30.205 29.700 0.055 0.000 1.076 202 E HN 0.284 nan 8.360 nan 0.000 0.414 203 P HA 0.111 nan 4.420 nan 0.000 0.280 203 P C -1.047 176.287 177.300 0.056 0.000 1.244 203 P CA -0.274 62.829 63.100 0.005 0.000 0.784 203 P CB 0.671 32.190 31.700 -0.302 0.000 0.913 204 A N 3.952 126.857 122.820 0.142 0.000 2.496 204 A HA 0.464 4.784 4.320 0.001 0.000 0.278 204 A C 1.339 178.943 177.584 0.033 0.000 1.137 204 A CA 0.788 52.887 52.037 0.103 0.000 0.805 204 A CB -1.674 17.426 19.000 0.167 0.000 1.077 204 A HN 0.812 nan 8.150 nan 0.000 0.513 205 G N 2.687 111.481 108.800 -0.010 0.000 2.582 205 G HA2 -0.267 3.694 3.960 0.001 0.000 0.300 205 G HA3 -0.267 3.694 3.960 0.001 0.000 0.300 205 G C 0.897 175.724 174.900 -0.123 0.000 1.300 205 G CA 0.344 45.414 45.100 -0.049 0.000 0.959 205 G HN 1.409 nan 8.290 nan 0.000 0.548 206 S N 0.655 116.234 115.700 -0.201 0.000 2.942 206 S HA 0.114 4.585 4.470 0.001 0.000 0.244 206 S C 1.715 176.003 174.600 -0.520 0.000 1.011 206 S CA 1.162 59.052 58.200 -0.517 0.000 1.102 206 S CB 0.407 63.055 63.200 -0.919 0.000 0.812 206 S HN 0.614 nan 8.310 nan 0.000 0.486 207 Q N 2.130 121.827 119.800 -0.171 0.000 2.152 207 Q HA -0.073 4.268 4.340 0.001 0.000 0.206 207 Q C 1.490 177.397 176.000 -0.155 0.000 0.985 207 Q CA 1.463 57.234 55.803 -0.052 0.000 0.863 207 Q CB -0.426 28.313 28.738 0.000 0.000 0.904 207 Q HN 0.556 nan 8.270 nan 0.000 0.422 208 G N -1.315 107.341 108.800 -0.240 0.000 3.943 208 G HA2 0.418 4.378 3.960 0.001 0.000 0.275 208 G HA3 0.418 4.378 3.960 0.001 0.000 0.275 208 G C -0.011 174.718 174.900 -0.285 0.000 1.234 208 G CA -0.054 44.903 45.100 -0.239 0.000 1.522 208 G HN 0.188 nan 8.290 nan 0.000 0.636 209 V N -0.698 118.974 119.914 -0.402 0.000 4.178 209 V HA 0.251 4.372 4.120 0.001 0.000 0.173 209 V C 1.173 177.104 176.094 -0.271 0.000 1.265 209 V CA 0.278 62.296 62.300 -0.469 0.000 1.269 209 V CB -0.143 31.188 31.823 -0.820 0.000 1.466 209 V HN 0.738 nan 8.190 nan 0.000 0.573 210 W N 1.386 122.692 121.300 0.009 0.000 3.005 210 W HA 0.614 5.274 4.660 0.001 0.000 0.374 210 W C 0.608 177.148 176.519 0.035 0.000 1.076 210 W CA -0.059 57.299 57.345 0.021 0.000 1.794 210 W CB -0.188 29.290 29.460 0.030 0.000 1.113 210 W HN 0.316 nan 8.180 nan 0.000 0.584 211 G N 2.122 111.182 108.800 0.433 0.000 2.491 211 G HA2 0.139 4.099 3.960 0.001 0.000 0.242 211 G HA3 0.139 4.099 3.960 0.001 0.000 0.242 211 G C 0.557 175.552 174.900 0.158 0.000 1.266 211 G CA -0.424 44.882 45.100 0.343 0.000 0.844 211 G HN 0.133 nan 8.290 nan 0.000 0.571 212 L N 0.866 122.154 121.223 0.109 0.000 1.978 212 L HA -0.033 4.308 4.340 0.001 0.000 0.218 212 L C 0.978 177.732 176.870 -0.194 0.000 1.075 212 L CA 2.553 57.310 54.840 -0.139 0.000 0.767 212 L CB -0.252 41.526 42.059 -0.467 0.000 0.890 212 L HN 0.691 nan 8.230 nan 0.000 0.434 213 D N -3.586 116.743 120.400 -0.119 0.000 2.523 213 D HA 0.180 4.820 4.640 0.001 0.000 0.236 213 D C 0.349 176.639 176.300 -0.016 0.000 1.094 213 D CA -0.453 53.519 54.000 -0.045 0.000 0.942 213 D CB 1.378 42.224 40.800 0.077 0.000 1.447 213 D HN -0.024 nan 8.370 nan 0.000 0.479 214 D N 0.454 120.780 120.400 -0.123 0.000 2.221 214 D HA -0.038 4.602 4.640 0.001 0.000 0.204 214 D C 0.623 176.583 176.300 -0.567 0.000 0.982 214 D CA 1.338 55.056 54.000 -0.470 0.000 0.857 214 D CB 0.129 40.437 40.800 -0.820 0.000 0.934 214 D HN 0.354 nan 8.370 nan 0.000 0.475 215 F N -1.183 118.936 119.950 0.282 0.000 2.557 215 F HA 0.233 4.760 4.527 0.000 0.000 0.300 215 F C 0.717 176.811 175.800 0.490 0.000 0.867 215 F CA -0.313 57.939 58.000 0.420 0.000 1.085 215 F CB 0.260 39.469 39.000 0.347 0.000 0.907 215 F HN -0.331 nan 8.300 nan 0.000 0.700 216 Q N -0.326 119.844 119.800 0.616 0.000 2.297 216 Q HA 0.401 4.741 4.340 0.001 0.000 0.268 216 Q C -0.254 176.095 176.000 0.581 0.000 1.045 216 Q CA -0.364 55.792 55.803 0.588 0.000 0.861 216 Q CB 2.519 31.531 28.738 0.457 0.000 1.344 216 Q HN 0.289 nan 8.270 nan 0.000 0.452 217 F N -0.409 119.778 119.950 0.394 0.000 2.212 217 F HA 0.160 4.687 4.527 0.001 0.000 0.262 217 F C 1.584 177.443 175.800 0.099 0.000 0.906 217 F CA 0.046 58.218 58.000 0.288 0.000 1.127 217 F CB 0.281 39.413 39.000 0.220 0.000 1.178 217 F HN 0.403 nan 8.300 nan 0.000 0.779 218 L N 2.106 123.397 121.223 0.114 0.000 2.064 218 L HA -0.228 4.113 4.340 0.001 0.000 0.216 218 L C -0.909 175.725 176.870 -0.394 0.000 1.077 218 L CA 1.768 56.312 54.840 -0.494 0.000 0.766 218 L CB -1.957 39.578 42.059 -0.873 0.000 0.890 218 L HN 0.177 nan 8.230 nan 0.000 0.435 219 P HA -0.160 nan 4.420 nan 0.000 0.226 219 P C 1.345 178.531 177.300 -0.190 0.000 1.153 219 P CA 1.408 64.515 63.100 0.011 0.000 0.777 219 P CB -0.045 31.643 31.700 -0.019 0.000 0.794 220 F N -0.571 119.289 119.950 -0.150 0.000 2.335 220 F HA 0.040 4.567 4.527 0.000 0.000 0.296 220 F C 2.532 178.415 175.800 0.139 0.000 1.091 220 F CA 0.572 58.455 58.000 -0.195 0.000 1.399 220 F CB -0.774 37.964 39.000 -0.437 0.000 1.067 220 F HN -0.236 nan 8.300 nan 0.000 0.520 221 I N -0.864 119.802 120.570 0.161 0.000 2.094 221 I HA -0.277 3.893 4.170 0.001 0.000 0.234 221 I C 2.216 178.449 176.117 0.193 0.000 1.063 221 I CA 1.308 62.668 61.300 0.100 0.000 1.328 221 I CB -0.706 37.164 38.000 -0.217 0.000 1.058 221 I HN 0.180 nan 8.210 nan 0.000 0.400 222 W N 1.458 122.812 121.300 0.089 0.000 2.363 222 W HA -0.062 4.599 4.660 0.000 0.000 0.296 222 W C 2.661 179.256 176.519 0.128 0.000 1.212 222 W CA 1.230 58.610 57.345 0.060 0.000 1.260 222 W CB -1.847 27.608 29.460 -0.010 0.000 1.131 222 W HN 0.222 nan 8.180 nan 0.000 0.530 223 G N 0.401 109.422 108.800 0.369 0.000 2.442 223 G HA2 -0.289 3.672 3.960 0.001 0.000 0.219 223 G HA3 -0.289 3.672 3.960 0.001 0.000 0.219 223 G C 1.649 176.701 174.900 0.253 0.000 1.141 223 G CA 1.970 47.259 45.100 0.313 0.000 0.763 223 G HN 0.335 nan 8.290 nan 0.000 0.554 224 S N -0.203 115.701 115.700 0.340 0.000 2.470 224 S HA 0.032 4.503 4.470 0.001 0.000 0.225 224 S C 2.294 176.947 174.600 0.089 0.000 1.006 224 S CA 1.282 59.543 58.200 0.102 0.000 0.934 224 S CB -0.110 63.287 63.200 0.329 0.000 0.778 224 S HN 0.286 nan 8.310 nan 0.000 0.517 225 S N 1.765 117.570 115.700 0.176 0.000 2.370 225 S HA -0.210 4.260 4.470 0.001 0.000 0.226 225 S C 2.116 176.768 174.600 0.086 0.000 1.033 225 S CA 1.461 59.749 58.200 0.146 0.000 1.011 225 S CB -0.614 62.699 63.200 0.189 0.000 0.852 225 S HN 0.678 nan 8.310 nan 0.000 0.457 226 Q N -0.007 119.859 119.800 0.110 0.000 2.096 226 Q HA -0.131 4.210 4.340 0.001 0.000 0.208 226 Q C 1.895 177.884 176.000 -0.019 0.000 0.993 226 Q CA 1.765 57.642 55.803 0.123 0.000 0.862 226 Q CB -0.336 28.534 28.738 0.220 0.000 0.915 226 Q HN 0.529 nan 8.270 nan 0.000 0.416 227 L N 0.642 121.670 121.223 -0.326 0.000 2.612 227 L HA 0.117 4.458 4.340 0.001 0.000 0.230 227 L C 0.372 177.042 176.870 -0.333 0.000 1.140 227 L CA -0.382 54.019 54.840 -0.731 0.000 0.896 227 L CB 0.088 40.909 42.059 -2.063 0.000 1.065 227 L HN 0.140 nan 8.230 nan 0.000 0.447 228 I N 1.054 121.602 120.570 -0.037 0.000 2.683 228 I HA -0.112 4.059 4.170 0.001 0.000 0.286 228 I C 0.311 176.490 176.117 0.104 0.000 1.175 228 I CA 0.515 61.881 61.300 0.110 0.000 1.429 228 I CB 0.147 38.207 38.000 0.100 0.000 1.371 228 I HN 0.253 nan 8.210 nan 0.000 0.569 229 D N 3.111 123.600 120.400 0.149 0.000 2.809 229 D HA -0.224 4.416 4.640 0.001 0.000 0.234 229 D C -0.103 176.268 176.300 0.120 0.000 1.111 229 D CA 0.658 54.728 54.000 0.117 0.000 0.726 229 D CB -1.103 39.740 40.800 0.073 0.000 1.089 229 D HN 0.625 nan 8.370 nan 0.000 0.436 230 H N 0.202 119.323 119.070 0.084 0.000 2.548 230 H HA 0.256 4.812 4.556 0.001 0.000 0.331 230 H C -0.826 174.550 175.328 0.080 0.000 1.093 230 H CA -0.938 55.144 56.048 0.057 0.000 1.367 230 H CB 1.200 30.952 29.762 -0.017 0.000 1.455 230 H HN -0.120 nan 8.280 nan 0.000 0.519 231 P HA -0.177 nan 4.420 nan 0.000 0.214 231 P C 0.799 178.165 177.300 0.110 0.000 1.162 231 P CA 1.370 64.440 63.100 -0.050 0.000 0.874 231 P CB 0.283 31.916 31.700 -0.111 0.000 0.784 232 Y N -0.393 119.980 120.300 0.121 0.000 2.539 232 Y HA 0.290 4.840 4.550 0.000 0.000 0.284 232 Y C 1.182 177.068 175.900 -0.023 0.000 1.134 232 Y CA -0.052 58.099 58.100 0.083 0.000 1.251 232 Y CB 0.055 38.552 38.460 0.062 0.000 1.260 232 Y HN -0.295 nan 8.280 nan 0.000 0.528 233 L N 2.640 124.092 121.223 0.381 0.000 2.313 233 L HA 0.236 4.577 4.340 0.001 0.000 0.282 233 L C -0.647 176.371 176.870 0.247 0.000 1.092 233 L CA 0.347 55.169 54.840 -0.030 0.000 0.831 233 L CB 0.815 42.649 42.059 -0.375 0.000 1.159 233 L HN 0.182 nan 8.230 nan 0.000 0.442 234 E N 4.008 124.269 120.200 0.102 0.000 2.312 234 E HA 0.292 4.642 4.350 0.001 0.000 0.267 234 E C -1.870 174.517 176.600 -0.356 0.000 0.894 234 E CA -1.827 54.570 56.400 -0.005 0.000 0.773 234 E CB 2.196 31.898 29.700 0.005 0.000 1.241 234 E HN 0.216 nan 8.360 nan 0.000 0.432 235 P HA -0.276 nan 4.420 nan 0.000 0.218 235 P C 0.861 177.763 177.300 -0.663 0.000 1.154 235 P CA 1.672 64.013 63.100 -1.265 0.000 0.872 235 P CB -0.011 31.102 31.700 -0.977 0.000 0.790 236 R N -1.513 118.663 120.500 -0.540 0.000 2.341 236 R HA -0.110 4.231 4.340 0.001 0.000 0.213 236 R C 1.757 177.703 176.300 -0.590 0.000 1.082 236 R CA 1.128 56.863 56.100 -0.608 0.000 1.017 236 R CB -1.289 28.697 30.300 -0.523 0.000 0.860 236 R HN 0.418 nan 8.270 nan 0.000 0.473 237 H N 0.499 119.368 119.070 -0.334 0.000 2.544 237 H HA -0.014 4.542 4.556 0.001 0.000 0.269 237 H C 1.341 176.619 175.328 -0.083 0.000 0.970 237 H CA 0.858 56.813 56.048 -0.155 0.000 1.219 237 H CB 0.063 29.829 29.762 0.007 0.000 1.421 237 H HN 0.402 nan 8.280 nan 0.000 0.555 238 F N 1.614 121.589 119.950 0.041 0.000 2.722 238 F HA -0.002 4.525 4.527 0.001 0.000 0.298 238 F C 1.488 177.266 175.800 -0.037 0.000 1.175 238 F CA 0.132 58.201 58.000 0.115 0.000 1.462 238 F CB -0.846 38.342 39.000 0.312 0.000 1.111 238 F HN -0.090 nan 8.300 nan 0.000 0.592 239 V N -2.519 117.179 119.914 -0.359 0.000 3.444 239 V HA 0.248 4.368 4.120 0.001 0.000 0.308 239 V C -0.073 175.899 176.094 -0.203 0.000 1.371 239 V CA -0.072 61.923 62.300 -0.508 0.000 1.141 239 V CB -0.590 30.611 31.823 -1.036 0.000 1.037 239 V HN 0.289 nan 8.190 nan 0.000 0.433 240 D N 0.839 121.203 120.400 -0.060 0.000 2.381 240 D HA 0.242 4.883 4.640 0.001 0.000 0.235 240 D C 0.772 177.133 176.300 0.102 0.000 1.068 240 D CA -0.176 53.836 54.000 0.021 0.000 0.832 240 D CB 2.055 42.864 40.800 0.015 0.000 1.101 240 D HN 0.351 nan 8.370 nan 0.000 0.515 241 E N 2.653 122.921 120.200 0.113 0.000 2.031 241 E HA -0.194 4.156 4.350 0.001 0.000 0.193 241 E C 1.488 178.162 176.600 0.123 0.000 0.994 241 E CA 1.169 57.650 56.400 0.134 0.000 0.800 241 E CB 0.341 30.116 29.700 0.124 0.000 0.752 241 E HN 0.478 nan 8.360 nan 0.000 0.447 242 K N 0.766 121.230 120.400 0.105 0.000 2.015 242 K HA -0.221 4.100 4.320 0.001 0.000 0.216 242 K C 2.232 178.905 176.600 0.122 0.000 1.052 242 K CA 1.573 57.920 56.287 0.101 0.000 0.937 242 K CB -0.331 32.221 32.500 0.086 0.000 0.719 242 K HN 0.080 nan 8.250 nan 0.000 0.446 243 A N 0.928 123.831 122.820 0.138 0.000 1.917 243 A HA -0.168 4.152 4.320 0.001 0.000 0.219 243 A C 2.414 180.109 177.584 0.185 0.000 1.182 243 A CA 1.802 53.940 52.037 0.168 0.000 0.633 243 A CB -0.790 18.340 19.000 0.217 0.000 0.819 243 A HN 0.111 nan 8.150 nan 0.000 0.448 244 V N 0.725 120.759 119.914 0.199 0.000 2.237 244 V HA -0.266 3.854 4.120 0.001 0.000 0.245 244 V C 2.298 178.539 176.094 0.245 0.000 1.046 244 V CA 2.117 64.556 62.300 0.232 0.000 1.007 244 V CB -1.025 30.942 31.823 0.239 0.000 0.638 244 V HN 0.552 nan 8.190 nan 0.000 0.445 245 N N 0.005 118.824 118.700 0.198 0.000 2.182 245 N HA -0.210 4.530 4.740 0.001 0.000 0.192 245 N C 1.805 177.481 175.510 0.277 0.000 1.007 245 N CA 1.346 54.532 53.050 0.227 0.000 0.873 245 N CB -0.284 38.285 38.487 0.137 0.000 0.998 245 N HN 0.498 nan 8.380 nan 0.000 0.436 246 E N 0.190 120.503 120.200 0.188 0.000 2.106 246 E HA -0.005 4.345 4.350 0.001 0.000 0.192 246 E C 0.886 177.553 176.600 0.110 0.000 0.984 246 E CA 0.772 57.247 56.400 0.124 0.000 0.806 246 E CB -0.021 29.730 29.700 0.085 0.000 0.750 246 E HN 0.459 nan 8.360 nan 0.000 0.458 247 N N -0.429 118.371 118.700 0.165 0.000 2.166 247 N HA -0.026 4.714 4.740 0.001 0.000 0.213 247 N C 1.434 177.038 175.510 0.158 0.000 1.222 247 N CA 0.208 53.355 53.050 0.162 0.000 0.900 247 N CB 0.333 38.942 38.487 0.203 0.000 1.055 247 N HN 0.362 nan 8.380 nan 0.000 0.515 248 H N 1.216 120.364 119.070 0.131 0.000 2.422 248 H HA 0.063 4.620 4.556 0.001 0.000 0.298 248 H C 1.600 176.952 175.328 0.040 0.000 1.098 248 H CA 1.253 57.366 56.048 0.107 0.000 1.315 248 H CB 0.116 29.934 29.762 0.092 0.000 1.382 248 H HN -0.103 nan 8.280 nan 0.000 0.523 249 K N 0.406 120.435 120.400 -0.618 0.000 2.152 249 K HA -0.126 4.194 4.320 0.001 0.000 0.206 249 K C 0.991 177.432 176.600 -0.264 0.000 1.048 249 K CA 1.564 57.603 56.287 -0.414 0.000 0.933 249 K CB -0.094 32.172 32.500 -0.390 0.000 0.721 249 K HN 0.514 nan 8.250 nan 0.000 0.447 250 D N -1.249 118.980 120.400 -0.286 0.000 2.333 250 D HA 0.010 4.651 4.640 0.001 0.000 0.208 250 D C -0.283 175.556 176.300 -0.768 0.000 0.984 250 D CA 0.692 54.371 54.000 -0.535 0.000 0.873 250 D CB 0.165 40.560 40.800 -0.675 0.000 0.935 250 D HN 0.117 nan 8.370 nan 0.000 0.521 251 Y N -0.186 120.043 120.300 -0.118 0.000 2.373 251 Y HA 0.267 4.817 4.550 0.001 0.000 0.336 251 Y C 0.894 176.751 175.900 -0.071 0.000 0.979 251 Y CA -0.783 57.244 58.100 -0.121 0.000 1.080 251 Y CB 1.711 40.093 38.460 -0.129 0.000 1.190 251 Y HN -0.308 nan 8.280 nan 0.000 0.446 252 M N 2.217 121.850 119.600 0.055 0.000 2.086 252 M HA -0.150 4.330 4.480 0.001 0.000 0.261 252 M C 1.621 177.928 176.300 0.013 0.000 1.067 252 M CA 2.008 57.323 55.300 0.025 0.000 1.116 252 M CB -0.136 32.498 32.600 0.058 0.000 1.348 252 M HN 0.852 nan 8.290 nan 0.000 0.407 253 F N 0.871 120.771 119.950 -0.083 0.000 2.091 253 F HA -0.298 4.229 4.527 0.000 0.000 0.299 253 F C 1.735 177.478 175.800 -0.094 0.000 1.103 253 F CA 1.975 59.882 58.000 -0.154 0.000 1.228 253 F CB -0.154 38.773 39.000 -0.122 0.000 0.984 253 F HN 0.120 nan 8.300 nan 0.000 0.477 254 L N -0.433 120.969 121.223 0.298 0.000 2.056 254 L HA -0.180 4.160 4.340 0.001 0.000 0.207 254 L C 2.316 179.303 176.870 0.196 0.000 1.078 254 L CA 1.447 56.461 54.840 0.290 0.000 0.749 254 L CB -0.892 41.344 42.059 0.294 0.000 0.901 254 L HN 0.095 nan 8.230 nan 0.000 0.433 255 E N 0.147 120.436 120.200 0.148 0.000 2.114 255 E HA -0.252 4.099 4.350 0.001 0.000 0.199 255 E C 2.261 178.882 176.600 0.035 0.000 1.008 255 E CA 1.993 58.454 56.400 0.101 0.000 0.810 255 E CB -0.280 29.454 29.700 0.056 0.000 0.739 255 E HN 0.462 nan 8.360 nan 0.000 0.456 256 C N 0.120 119.368 119.300 -0.087 0.000 2.432 256 C HA -0.124 4.337 4.460 0.001 0.000 0.277 256 C C 2.445 177.496 174.990 0.102 0.000 1.249 256 C CA 0.471 59.413 59.018 -0.127 0.000 1.725 256 C CB -0.939 26.403 27.740 -0.664 0.000 2.028 256 C HN 0.480 nan 8.230 nan 0.000 0.477 257 I N 0.779 121.426 120.570 0.129 0.000 2.163 257 I HA -0.167 4.003 4.170 0.001 0.000 0.243 257 I C 2.453 178.732 176.117 0.269 0.000 1.085 257 I CA 1.458 62.940 61.300 0.304 0.000 1.347 257 I CB -1.712 36.537 38.000 0.415 0.000 1.044 257 I HN 0.278 nan 8.210 nan 0.000 0.408 258 L N 0.710 122.050 121.223 0.195 0.000 2.013 258 L HA -0.260 4.081 4.340 0.001 0.000 0.212 258 L C 2.461 179.412 176.870 0.135 0.000 1.073 258 L CA 1.821 56.731 54.840 0.116 0.000 0.753 258 L CB -1.070 40.977 42.059 -0.020 0.000 0.890 258 L HN 0.138 nan 8.230 nan 0.000 0.432 259 F N 0.085 120.033 119.950 -0.003 0.000 2.075 259 F HA -0.226 4.301 4.527 0.001 0.000 0.297 259 F C 2.283 178.087 175.800 0.007 0.000 1.113 259 F CA 1.923 59.914 58.000 -0.015 0.000 1.218 259 F CB -0.502 38.482 39.000 -0.026 0.000 0.984 259 F HN 0.100 nan 8.300 nan 0.000 0.472 260 I N 0.151 120.732 120.570 0.018 0.000 2.113 260 I HA -0.424 3.746 4.170 0.001 0.000 0.242 260 I C 2.498 178.501 176.117 -0.192 0.000 1.064 260 I CA 2.210 63.439 61.300 -0.118 0.000 1.320 260 I CB -1.124 36.907 38.000 0.052 0.000 1.028 260 I HN 0.326 nan 8.210 nan 0.000 0.406 261 T N -2.066 112.482 114.554 -0.010 0.000 2.833 261 T HA -0.193 4.158 4.350 0.001 0.000 0.269 261 T C 1.683 176.337 174.700 -0.077 0.000 1.054 261 T CA 1.192 63.299 62.100 0.012 0.000 1.135 261 T CB -0.452 68.520 68.868 0.174 0.000 0.869 261 T HN 0.389 nan 8.240 nan 0.000 0.466 262 E N 0.233 120.368 120.200 -0.109 0.000 2.204 262 E HA -0.034 4.317 4.350 0.001 0.000 0.195 262 E C 1.619 178.076 176.600 -0.237 0.000 0.990 262 E CA 0.916 57.229 56.400 -0.146 0.000 0.821 262 E CB -0.046 29.579 29.700 -0.124 0.000 0.750 262 E HN 0.515 nan 8.360 nan 0.000 0.477 263 M N -0.272 119.112 119.600 -0.360 0.000 2.313 263 M HA 0.152 4.633 4.480 0.001 0.000 0.273 263 M C -0.070 176.031 176.300 -0.332 0.000 1.049 263 M CA 0.305 55.367 55.300 -0.397 0.000 1.004 263 M CB 0.840 33.046 32.600 -0.656 0.000 1.461 263 M HN -0.252 nan 8.290 nan 0.000 0.514 264 K N 0.842 121.017 120.400 -0.375 0.000 2.371 264 K HA 0.471 4.791 4.320 0.001 0.000 0.251 264 K C -0.560 175.845 176.600 -0.325 0.000 0.934 264 K CA -0.236 55.770 56.287 -0.467 0.000 0.798 264 K CB 2.547 34.456 32.500 -0.984 0.000 1.204 264 K HN -0.159 nan 8.250 nan 0.000 0.427 265 T N 0.730 115.171 114.554 -0.188 0.000 2.909 265 T HA 0.477 4.828 4.350 0.001 0.000 0.289 265 T C 0.401 175.140 174.700 0.065 0.000 1.005 265 T CA 0.791 62.858 62.100 -0.055 0.000 1.084 265 T CB 1.065 69.905 68.868 -0.046 0.000 0.975 265 T HN 0.834 nan 8.240 nan 0.000 0.509 266 G N 3.962 112.809 108.800 0.078 0.000 2.697 266 G HA2 -0.145 3.815 3.960 0.001 0.000 0.240 266 G HA3 -0.145 3.815 3.960 0.001 0.000 0.240 266 G C -2.834 172.172 174.900 0.176 0.000 1.346 266 G CA -1.100 44.059 45.100 0.098 0.000 0.887 266 G HN 0.693 nan 8.290 nan 0.000 0.569 267 P HA 0.405 nan 4.420 nan 0.000 0.274 267 P C 0.744 177.912 177.300 -0.221 0.000 1.231 267 P CA -0.504 62.595 63.100 -0.003 0.000 0.790 267 P CB 0.410 32.052 31.700 -0.096 0.000 0.951 268 F N 2.529 122.306 119.950 -0.289 0.000 2.043 268 F HA -0.283 4.244 4.527 0.001 0.000 0.297 268 F C 2.325 177.830 175.800 -0.491 0.000 1.121 268 F CA 2.420 60.130 58.000 -0.483 0.000 1.199 268 F CB -0.764 38.353 39.000 0.196 0.000 0.968 268 F HN 0.363 nan 8.300 nan 0.000 0.478 269 A N -0.405 122.279 122.820 -0.226 0.000 1.958 269 A HA -0.332 3.989 4.320 0.001 0.000 0.221 269 A C 2.205 179.553 177.584 -0.392 0.000 1.178 269 A CA 2.212 53.876 52.037 -0.621 0.000 0.642 269 A CB -1.084 16.971 19.000 -1.574 0.000 0.816 269 A HN 0.654 nan 8.150 nan 0.000 0.453 270 E N -0.692 119.287 120.200 -0.368 0.000 2.046 270 E HA -0.241 4.110 4.350 0.001 0.000 0.190 270 E C 1.890 178.383 176.600 -0.177 0.000 0.982 270 E CA 1.484 57.746 56.400 -0.230 0.000 0.800 270 E CB -0.203 29.400 29.700 -0.160 0.000 0.756 270 E HN 0.956 nan 8.360 nan 0.000 0.449 271 H N -1.183 117.797 119.070 -0.150 0.000 2.497 271 H HA 0.245 4.801 4.556 0.000 0.000 0.282 271 H C 0.268 175.471 175.328 -0.209 0.000 1.003 271 H CA 0.778 56.722 56.048 -0.173 0.000 1.307 271 H CB 0.171 29.828 29.762 -0.174 0.000 1.437 271 H HN -0.108 nan 8.280 nan 0.000 0.544 272 S N 0.312 115.846 115.700 -0.276 0.000 2.128 272 S HA 0.120 4.590 4.470 0.001 0.000 0.157 272 S C 0.267 174.859 174.600 -0.012 0.000 1.650 272 S CA -0.586 57.507 58.200 -0.178 0.000 1.269 272 S CB 0.438 63.429 63.200 -0.349 0.000 1.227 272 S HN 0.426 nan 8.310 nan 0.000 0.405 273 N N 2.296 121.014 118.700 0.030 0.000 2.166 273 N HA -0.174 4.566 4.740 0.001 0.000 0.186 273 N C 1.693 177.342 175.510 0.233 0.000 1.019 273 N CA 1.575 54.700 53.050 0.124 0.000 0.856 273 N CB -0.030 38.483 38.487 0.043 0.000 0.993 273 N HN 0.423 nan 8.380 nan 0.000 0.426 274 Q N -0.207 119.698 119.800 0.174 0.000 2.124 274 Q HA -0.011 4.329 4.340 0.001 0.000 0.202 274 Q C 1.916 178.061 176.000 0.242 0.000 0.977 274 Q CA 1.189 57.096 55.803 0.174 0.000 0.850 274 Q CB -0.082 28.722 28.738 0.110 0.000 0.901 274 Q HN 0.440 nan 8.270 nan 0.000 0.429 275 L N -1.113 120.307 121.223 0.329 0.000 2.131 275 L HA -0.088 4.253 4.340 0.001 0.000 0.206 275 L C 2.144 179.434 176.870 0.700 0.000 1.087 275 L CA 0.521 55.702 54.840 0.568 0.000 0.767 275 L CB -0.573 41.888 42.059 0.670 0.000 0.917 275 L HN 0.493 nan 8.230 nan 0.000 0.441 276 W N 2.174 123.800 121.300 0.544 0.000 2.317 276 W HA -0.288 4.373 4.660 0.000 0.000 0.318 276 W C 1.798 178.350 176.519 0.055 0.000 1.227 276 W CA 2.384 59.898 57.345 0.282 0.000 1.269 276 W CB -0.387 29.247 29.460 0.289 0.000 1.155 276 W HN 0.251 nan 8.180 nan 0.000 0.484 277 N N 0.243 119.130 118.700 0.312 0.000 2.354 277 N HA -0.083 4.658 4.740 0.001 0.000 0.179 277 N C 1.835 177.361 175.510 0.028 0.000 1.021 277 N CA 1.278 54.410 53.050 0.136 0.000 0.887 277 N CB -0.469 38.146 38.487 0.214 0.000 0.974 277 N HN 0.061 nan 8.380 nan 0.000 0.437 278 I N 0.475 121.121 120.570 0.126 0.000 2.700 278 I HA -0.241 3.930 4.170 0.001 0.000 0.261 278 I C 2.072 178.202 176.117 0.021 0.000 1.219 278 I CA 0.701 62.084 61.300 0.139 0.000 1.463 278 I CB -0.113 38.057 38.000 0.284 0.000 1.092 278 I HN 0.285 nan 8.210 nan 0.000 0.452 279 S N 0.839 116.396 115.700 -0.238 0.000 2.371 279 S HA -0.110 4.361 4.470 0.001 0.000 0.224 279 S C 2.289 176.579 174.600 -0.517 0.000 1.029 279 S CA 0.709 58.496 58.200 -0.689 0.000 0.978 279 S CB -0.510 61.899 63.200 -1.318 0.000 0.833 279 S HN 0.370 nan 8.310 nan 0.000 0.466 280 A N 1.642 124.207 122.820 -0.426 0.000 2.032 280 A HA 0.145 4.465 4.320 0.001 0.000 0.221 280 A C 1.179 178.620 177.584 -0.237 0.000 1.165 280 A CA 1.009 52.854 52.037 -0.321 0.000 0.645 280 A CB -1.270 17.589 19.000 -0.236 0.000 0.807 280 A HN 0.480 nan 8.150 nan 0.000 0.453 281 V N 1.246 121.041 119.914 -0.199 0.000 2.584 281 V HA -0.050 4.071 4.120 0.001 0.000 0.303 281 V C -0.847 175.131 176.094 -0.194 0.000 1.035 281 V CA -0.150 62.061 62.300 -0.149 0.000 1.172 281 V CB 0.415 32.179 31.823 -0.099 0.000 0.896 281 V HN 0.329 nan 8.190 nan 0.000 0.486 282 P HA -0.133 nan 4.420 nan 0.000 0.214 282 P C 0.424 177.614 177.300 -0.183 0.000 1.172 282 P CA 1.721 64.736 63.100 -0.141 0.000 0.925 282 P CB 0.096 31.746 31.700 -0.084 0.000 0.793 283 S N -3.753 111.855 115.700 -0.153 0.000 2.570 283 S HA 0.262 4.732 4.470 0.001 0.000 0.286 283 S C 0.182 174.704 174.600 -0.130 0.000 1.099 283 S CA -0.905 57.208 58.200 -0.146 0.000 0.913 283 S CB 0.348 63.535 63.200 -0.021 0.000 1.085 283 S HN 0.078 nan 8.310 nan 0.000 0.480 284 W N 1.151 122.438 121.300 -0.022 0.000 2.387 284 W HA -0.060 4.600 4.660 0.000 0.000 0.272 284 W C 2.824 179.344 176.519 0.002 0.000 1.224 284 W CA 1.155 58.477 57.345 -0.038 0.000 1.210 284 W CB -0.214 29.208 29.460 -0.063 0.000 1.125 284 W HN 0.805 nan 8.180 nan 0.000 0.572 285 S N 0.582 116.411 115.700 0.214 0.000 2.344 285 S HA -0.188 4.282 4.470 0.001 0.000 0.217 285 S C 2.090 176.759 174.600 0.116 0.000 1.033 285 S CA 1.317 59.605 58.200 0.146 0.000 1.017 285 S CB -0.277 62.986 63.200 0.104 0.000 0.941 285 S HN 0.076 nan 8.310 nan 0.000 0.430 286 K N 0.713 121.158 120.400 0.075 0.000 2.063 286 K HA -0.058 4.262 4.320 0.001 0.000 0.208 286 K C 2.084 178.735 176.600 0.085 0.000 1.048 286 K CA 1.247 57.570 56.287 0.060 0.000 0.928 286 K CB -0.919 31.593 32.500 0.020 0.000 0.713 286 K HN 0.323 nan 8.250 nan 0.000 0.442 287 V N 2.321 122.287 119.914 0.087 0.000 2.568 287 V HA -0.222 3.899 4.120 0.001 0.000 0.253 287 V C 2.153 178.372 176.094 0.209 0.000 1.072 287 V CA 1.480 63.859 62.300 0.133 0.000 1.084 287 V CB -0.542 31.341 31.823 0.101 0.000 0.676 287 V HN 0.430 nan 8.190 nan 0.000 0.469 288 N N -0.525 118.298 118.700 0.204 0.000 2.333 288 N HA -0.108 4.632 4.740 0.001 0.000 0.178 288 N C 1.876 177.492 175.510 0.177 0.000 1.018 288 N CA 0.803 53.980 53.050 0.211 0.000 0.882 288 N CB 0.226 38.831 38.487 0.196 0.000 0.984 288 N HN 0.590 nan 8.380 nan 0.000 0.434 289 Q N -0.312 119.574 119.800 0.144 0.000 2.137 289 Q HA 0.029 4.370 4.340 0.001 0.000 0.198 289 Q C 2.066 178.150 176.000 0.139 0.000 0.960 289 Q CA 1.210 57.088 55.803 0.125 0.000 0.847 289 Q CB -0.130 28.665 28.738 0.095 0.000 0.915 289 Q HN 0.309 nan 8.270 nan 0.000 0.448 290 G N 0.770 109.656 108.800 0.144 0.000 2.408 290 G HA2 -0.188 3.772 3.960 0.001 0.000 0.217 290 G HA3 -0.188 3.772 3.960 0.001 0.000 0.217 290 G C 1.374 176.405 174.900 0.218 0.000 1.150 290 G CA 0.397 45.590 45.100 0.155 0.000 0.776 290 G HN 0.154 nan 8.290 nan 0.000 0.542 291 L N -0.168 121.209 121.223 0.257 0.000 2.072 291 L HA 0.102 4.443 4.340 0.001 0.000 0.205 291 L C 2.812 179.935 176.870 0.421 0.000 1.079 291 L CA 0.400 55.464 54.840 0.374 0.000 0.752 291 L CB -0.276 41.991 42.059 0.346 0.000 0.906 291 L HN 0.182 nan 8.230 nan 0.000 0.436 292 I N -0.397 120.339 120.570 0.277 0.000 2.163 292 I HA -0.360 3.811 4.170 0.001 0.000 0.243 292 I C 2.858 179.099 176.117 0.206 0.000 1.085 292 I CA 1.357 62.792 61.300 0.225 0.000 1.347 292 I CB -0.295 37.800 38.000 0.159 0.000 1.044 292 I HN 0.219 nan 8.210 nan 0.000 0.408 293 R N 0.462 121.066 120.500 0.173 0.000 2.080 293 R HA -0.234 4.106 4.340 0.001 0.000 0.236 293 R C 2.453 178.829 176.300 0.127 0.000 1.137 293 R CA 1.988 58.165 56.100 0.129 0.000 0.943 293 R CB -0.302 30.065 30.300 0.112 0.000 0.846 293 R HN 0.299 nan 8.270 nan 0.000 0.431 294 M N -0.467 119.251 119.600 0.196 0.000 2.108 294 M HA -0.256 4.225 4.480 0.001 0.000 0.261 294 M C 1.988 178.317 176.300 0.049 0.000 1.066 294 M CA 1.730 57.155 55.300 0.210 0.000 1.107 294 M CB -0.336 32.512 32.600 0.413 0.000 1.356 294 M HN 0.226 nan 8.290 nan 0.000 0.406 295 Y N 1.412 121.550 120.300 -0.268 0.000 2.151 295 Y HA -0.301 4.249 4.550 0.001 0.000 0.284 295 Y C 2.032 177.762 175.900 -0.283 0.000 1.166 295 Y CA 2.022 59.678 58.100 -0.740 0.000 1.163 295 Y CB -0.449 37.644 38.460 -0.611 0.000 0.974 295 Y HN 0.221 nan 8.280 nan 0.000 0.511 296 K N -0.229 120.078 120.400 -0.155 0.000 1.978 296 K HA -0.223 4.097 4.320 0.001 0.000 0.214 296 K C 2.389 178.926 176.600 -0.106 0.000 1.049 296 K CA 1.554 57.773 56.287 -0.114 0.000 0.939 296 K CB -0.634 31.875 32.500 0.014 0.000 0.721 296 K HN 0.368 nan 8.250 nan 0.000 0.441 297 A N 1.766 124.549 122.820 -0.061 0.000 1.835 297 A HA -0.179 4.141 4.320 0.001 0.000 0.215 297 A C 1.955 179.492 177.584 -0.079 0.000 1.199 297 A CA 1.506 53.512 52.037 -0.052 0.000 0.615 297 A CB -0.382 18.603 19.000 -0.025 0.000 0.838 297 A HN 0.229 nan 8.150 nan 0.000 0.444 298 E N -1.429 118.725 120.200 -0.076 0.000 2.482 298 E HA -0.032 4.318 4.350 0.001 0.000 0.196 298 E C 1.502 178.068 176.600 -0.057 0.000 1.047 298 E CA 0.778 57.143 56.400 -0.058 0.000 0.869 298 E CB 0.194 29.930 29.700 0.059 0.000 0.836 298 E HN 0.642 nan 8.360 nan 0.000 0.520 299 C N -1.272 117.934 119.300 -0.157 0.000 2.857 299 C HA 0.195 4.655 4.460 0.001 0.000 0.328 299 C C 2.316 177.204 174.990 -0.171 0.000 1.957 299 C CA -0.186 58.732 59.018 -0.166 0.000 2.134 299 C CB -0.634 26.945 27.740 -0.267 0.000 1.814 299 C HN 0.241 nan 8.230 nan 0.000 0.703 300 L N 1.104 122.173 121.223 -0.257 0.000 2.141 300 L HA 0.057 4.397 4.340 0.001 0.000 0.209 300 L C 1.979 178.970 176.870 0.201 0.000 1.094 300 L CA 1.621 56.465 54.840 0.007 0.000 0.763 300 L CB -0.648 41.435 42.059 0.041 0.000 0.908 300 L HN 0.503 nan 8.230 nan 0.000 0.437 301 E N -0.386 119.846 120.200 0.054 0.000 2.463 301 E HA 0.010 4.361 4.350 0.001 0.000 0.193 301 E C 0.111 176.734 176.600 0.039 0.000 1.041 301 E CA -0.077 56.358 56.400 0.057 0.000 0.879 301 E CB 0.455 30.147 29.700 -0.014 0.000 0.997 301 E HN -0.018 nan 8.360 nan 0.000 0.478 302 K N 0.833 121.241 120.400 0.014 0.000 2.357 302 K HA 0.111 4.431 4.320 0.001 0.000 0.251 302 K C 0.163 176.786 176.600 0.038 0.000 1.069 302 K CA -0.537 55.759 56.287 0.016 0.000 0.994 302 K CB -0.301 32.179 32.500 -0.033 0.000 1.411 302 K HN -0.112 nan 8.250 nan 0.000 0.450 303 F N 5.878 125.789 119.950 -0.066 0.000 2.060 303 F HA -0.305 4.222 4.527 0.001 0.000 0.293 303 F C -1.097 174.638 175.800 -0.109 0.000 1.096 303 F CA 2.191 60.135 58.000 -0.093 0.000 1.241 303 F CB -0.945 38.014 39.000 -0.069 0.000 0.959 303 F HN 0.533 nan 8.300 nan 0.000 0.499 304 P HA -0.183 nan 4.420 nan 0.000 0.216 304 P C 1.945 179.087 177.300 -0.264 0.000 1.153 304 P CA 2.425 65.343 63.100 -0.303 0.000 0.858 304 P CB -0.184 31.511 31.700 -0.008 0.000 0.789 305 V N -1.447 118.379 119.914 -0.147 0.000 2.591 305 V HA -0.097 4.023 4.120 0.001 0.000 0.249 305 V C 2.119 178.110 176.094 -0.171 0.000 1.053 305 V CA 1.296 63.541 62.300 -0.092 0.000 1.068 305 V CB -0.709 31.113 31.823 -0.001 0.000 0.689 305 V HN 0.033 nan 8.190 nan 0.000 0.462 306 I N 0.414 120.826 120.570 -0.262 0.000 4.070 306 I HA 0.028 4.198 4.170 0.001 0.000 0.328 306 I C 2.326 178.187 176.117 -0.426 0.000 1.298 306 I CA 0.680 61.791 61.300 -0.315 0.000 1.173 306 I CB 0.011 37.811 38.000 -0.334 0.000 1.051 306 I HN 0.430 nan 8.210 nan 0.000 0.409 307 Q N -0.633 118.825 119.800 -0.571 0.000 2.439 307 Q HA -0.188 4.152 4.340 0.001 0.000 0.211 307 Q C 0.594 176.278 176.000 -0.527 0.000 0.978 307 Q CA 1.490 56.928 55.803 -0.608 0.000 0.897 307 Q CB -0.549 27.617 28.738 -0.953 0.000 0.956 307 Q HN 0.500 nan 8.270 nan 0.000 0.483 308 H N -0.603 118.327 119.070 -0.234 0.000 2.538 308 H HA 0.156 4.712 4.556 0.001 0.000 0.286 308 H C -0.651 174.547 175.328 -0.217 0.000 1.035 308 H CA -0.497 55.434 56.048 -0.195 0.000 1.169 308 H CB -0.381 29.263 29.762 -0.197 0.000 1.417 308 H HN 0.201 nan 8.280 nan 0.000 0.567 309 F N 2.631 122.375 119.950 -0.343 0.000 2.529 309 F HA 0.098 4.626 4.527 0.001 0.000 0.365 309 F C 0.545 176.008 175.800 -0.562 0.000 1.102 309 F CA -0.104 57.583 58.000 -0.521 0.000 1.271 309 F CB 0.601 39.068 39.000 -0.887 0.000 1.120 309 F HN -0.228 nan 8.300 nan 0.000 0.579 310 K N 6.453 126.281 120.400 -0.954 0.000 2.159 310 K HA 0.355 4.676 4.320 0.001 0.000 0.266 310 K C -1.380 174.885 176.600 -0.558 0.000 0.975 310 K CA -0.444 55.480 56.287 -0.605 0.000 0.865 310 K CB 1.494 33.624 32.500 -0.616 0.000 1.087 310 K HN 0.415 nan 8.250 nan 0.000 0.446 311 F N -0.034 119.967 119.950 0.084 0.000 2.520 311 F HA 0.551 5.079 4.527 0.001 0.000 0.322 311 F C 0.977 176.877 175.800 0.168 0.000 1.103 311 F CA -0.415 57.713 58.000 0.214 0.000 0.926 311 F CB 2.265 41.398 39.000 0.221 0.000 1.154 311 F HN 0.668 nan 8.300 nan 0.000 0.453 312 G N 0.362 109.390 108.800 0.380 0.000 3.198 312 G HA2 0.317 4.278 3.960 0.001 0.000 0.166 312 G HA3 0.317 4.278 3.960 0.001 0.000 0.166 312 G C 0.346 175.399 174.900 0.255 0.000 1.134 312 G CA 0.140 45.406 45.100 0.276 0.000 0.941 312 G HN 0.572 nan 8.290 nan 0.000 0.639 313 S N -0.655 115.177 115.700 0.220 0.000 2.441 313 S HA 0.193 4.663 4.470 0.001 0.000 0.224 313 S C 2.281 176.980 174.600 0.164 0.000 1.043 313 S CA 0.514 58.811 58.200 0.163 0.000 0.948 313 S CB -0.208 63.031 63.200 0.065 0.000 0.810 313 S HN 0.252 nan 8.310 nan 0.000 0.504 314 L N 0.014 121.354 121.223 0.195 0.000 2.179 314 L HA 0.345 4.685 4.340 0.001 0.000 0.208 314 L C 0.187 177.138 176.870 0.134 0.000 1.096 314 L CA 0.781 55.708 54.840 0.145 0.000 0.779 314 L CB -0.060 42.081 42.059 0.138 0.000 0.922 314 L HN 0.253 nan 8.230 nan 0.000 0.443 315 L N 1.081 122.431 121.223 0.213 0.000 2.470 315 L HA 0.360 4.700 4.340 0.001 0.000 0.253 315 L C -2.541 174.577 176.870 0.413 0.000 1.163 315 L CA -1.507 53.503 54.840 0.284 0.000 0.932 315 L CB 1.357 43.608 42.059 0.320 0.000 1.213 315 L HN -0.169 nan 8.230 nan 0.000 0.485 316 P HA 0.274 nan 4.420 nan 0.000 0.287 316 P C 0.633 178.026 177.300 0.155 0.000 1.270 316 P CA -0.596 62.657 63.100 0.255 0.000 0.844 316 P CB 2.090 33.892 31.700 0.171 0.000 1.068 317 I N 1.607 122.246 120.570 0.115 0.000 2.546 317 I HA -0.084 4.086 4.170 0.001 0.000 0.255 317 I C 0.950 177.017 176.117 -0.082 0.000 1.163 317 I CA 0.685 61.915 61.300 -0.118 0.000 1.457 317 I CB -1.322 36.515 38.000 -0.271 0.000 1.092 317 I HN 0.464 nan 8.210 nan 0.000 0.434 318 H N 0.921 120.017 119.070 0.043 0.000 3.094 318 H HA 0.180 4.736 4.556 0.001 0.000 0.320 318 H C -2.348 172.998 175.328 0.030 0.000 1.000 318 H CA -2.110 53.956 56.048 0.030 0.000 1.413 318 H CB -1.101 28.684 29.762 0.038 0.000 1.405 318 H HN 0.059 nan 8.280 nan 0.000 0.586 319 P HA -0.131 nan 4.420 nan 0.000 0.269 319 P C -0.149 177.225 177.300 0.124 0.000 1.200 319 P CA -0.136 63.011 63.100 0.078 0.000 0.779 319 P CB 0.448 32.194 31.700 0.076 0.000 0.841 320 V N 2.564 122.510 119.914 0.053 0.000 2.555 320 V HA 0.084 4.204 4.120 0.001 0.000 0.286 320 V C 0.991 177.132 176.094 0.077 0.000 1.044 320 V CA 0.911 63.249 62.300 0.062 0.000 1.026 320 V CB 0.438 32.277 31.823 0.027 0.000 0.981 320 V HN 0.771 nan 8.190 nan 0.000 0.480 321 T N 1.904 116.516 114.554 0.096 0.000 3.054 321 T HA 0.174 4.524 4.350 0.001 0.000 0.255 321 T C 0.845 175.570 174.700 0.043 0.000 1.035 321 T CA 0.373 62.515 62.100 0.070 0.000 0.941 321 T CB -0.160 68.752 68.868 0.074 0.000 1.026 321 T HN 0.868 nan 8.240 nan 0.000 0.533 322 S N 0.000 115.724 115.700 0.039 0.000 2.498 322 S HA 0.000 4.470 4.470 0.001 0.000 0.327 322 S CA 0.000 58.216 58.200 0.027 0.000 1.107 322 S CB 0.000 63.215 63.200 0.025 0.000 0.593 322 S HN 0.000 nan 8.310 nan 0.000 0.517