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 1zu5_1_B DATA FIRST_RESID 92 DATA SEQUENCE HHHHHPMEKA MLKSAFNFSK DIKKLSKKYK QADDEFFEEL EDVLIQTDMG DATA SEQUENCE MKMVLKVSNL VRKKTKRDTS FENIKDALVE SLYQAYTDND WTXXXYRIDF DATA SEQUENCE KENRLNIFML VGVNGTGKTT SLAKMANYYA ELGYKVLIAA ADTFRAGATQ DATA SEQUENCE QLEEWIKTRL NNKVDLVKAN KLNADPASVV FDAIKKAKEQ NYDLLLIDTA DATA SEQUENCE GRLQNKTNLM AELEKMNKII QQVEKSAPHE VLLVIDATTG QNGVIQAEEF DATA SEQUENCE SKVADVSGII LTKMDSTSKG GIGLAIKELL NIPIKMIGVG EKVDDLLAFD DATA SEQUENCE IDQYIVHLSS GFM 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 92 H HA 0.000 nan 4.556 nan 0.000 0.296 92 H C 0.000 174.999 175.328 -0.549 0.000 0.993 92 H CA 0.000 55.819 56.048 -0.382 0.000 1.023 92 H CB 0.000 29.471 29.762 -0.486 0.000 1.292 93 H N 0.427 119.565 119.070 0.114 0.000 2.547 93 H HA 0.409 4.965 4.556 0.000 0.000 0.342 93 H C -0.907 174.343 175.328 -0.131 0.000 1.048 93 H CA -0.454 55.589 56.048 -0.008 0.000 1.204 93 H CB 1.769 31.487 29.762 -0.072 0.000 1.493 93 H HN 0.308 nan 8.280 nan 0.000 0.511 94 H N 1.937 120.898 119.070 -0.182 0.000 2.572 94 H HA 0.240 4.796 4.556 0.000 0.000 0.359 94 H C -0.557 174.404 175.328 -0.611 0.000 1.134 94 H CA -0.535 55.305 56.048 -0.346 0.000 1.187 94 H CB 0.853 30.492 29.762 -0.205 0.000 1.597 94 H HN 0.533 nan 8.280 nan 0.000 0.524 95 H N 4.405 122.940 119.070 -0.892 0.000 2.742 95 H HA 0.135 4.691 4.556 0.000 0.000 0.302 95 H C -0.096 174.824 175.328 -0.680 0.000 1.069 95 H CA -0.016 55.643 56.048 -0.649 0.000 1.446 95 H CB 0.228 29.768 29.762 -0.370 0.000 1.462 95 H HN 0.604 nan 8.280 nan 0.000 0.499 96 H N 5.078 124.152 119.070 0.006 0.000 2.641 96 H HA 0.118 4.674 4.556 0.000 0.000 0.295 96 H C -1.791 173.534 175.328 -0.006 0.000 1.070 96 H CA -2.100 53.971 56.048 0.039 0.000 1.257 96 H CB 1.387 31.202 29.762 0.088 0.000 1.393 96 H HN 0.470 nan 8.280 nan 0.000 0.464 97 P HA -0.077 nan 4.420 nan 0.000 0.218 97 P C 1.782 179.048 177.300 -0.057 0.000 1.152 97 P CA 0.424 63.527 63.100 0.004 0.000 0.826 97 P CB 0.429 32.135 31.700 0.011 0.000 0.790 98 M N -0.225 119.299 119.600 -0.128 0.000 2.108 98 M HA -0.136 4.344 4.480 0.000 0.000 0.261 98 M C 1.985 177.932 176.300 -0.589 0.000 1.066 98 M CA 1.561 56.657 55.300 -0.340 0.000 1.107 98 M CB -1.642 30.690 32.600 -0.447 0.000 1.356 98 M HN -0.043 nan 8.290 nan 0.000 0.406 99 E N 0.375 120.258 120.200 -0.529 0.000 2.049 99 E HA -0.240 4.110 4.350 0.000 0.000 0.198 99 E C 2.005 178.569 176.600 -0.060 0.000 1.007 99 E CA 1.409 57.686 56.400 -0.206 0.000 0.809 99 E CB -0.331 29.427 29.700 0.098 0.000 0.749 99 E HN 0.479 nan 8.360 nan 0.000 0.450 100 K N 0.094 120.482 120.400 -0.021 0.000 2.063 100 K HA -0.162 4.158 4.320 0.000 0.000 0.208 100 K C 2.045 178.635 176.600 -0.016 0.000 1.048 100 K CA 1.407 57.693 56.287 -0.002 0.000 0.928 100 K CB -0.145 32.353 32.500 -0.004 0.000 0.713 100 K HN 0.080 nan 8.250 nan 0.000 0.442 101 A N 0.950 123.745 122.820 -0.041 0.000 1.877 101 A HA -0.130 4.190 4.320 0.000 0.000 0.216 101 A C 1.886 179.465 177.584 -0.008 0.000 1.186 101 A CA 1.571 53.599 52.037 -0.014 0.000 0.620 101 A CB -0.225 18.769 19.000 -0.009 0.000 0.822 101 A HN 0.322 nan 8.150 nan 0.000 0.443 102 M N -0.749 118.824 119.600 -0.044 0.000 2.431 102 M HA 0.227 4.707 4.480 0.000 0.000 0.237 102 M C 1.545 177.868 176.300 0.038 0.000 1.130 102 M CA 0.034 55.317 55.300 -0.028 0.000 1.002 102 M CB -0.589 31.978 32.600 -0.055 0.000 1.524 102 M HN 0.408 nan 8.290 nan 0.000 0.482 103 L N 1.445 122.695 121.223 0.044 0.000 1.970 103 L HA -0.183 4.157 4.340 0.000 0.000 0.212 103 L C 2.302 179.242 176.870 0.116 0.000 1.071 103 L CA 2.073 56.958 54.840 0.076 0.000 0.751 103 L CB -0.308 41.776 42.059 0.042 0.000 0.889 103 L HN 0.189 nan 8.230 nan 0.000 0.432 104 K N -1.214 119.244 120.400 0.096 0.000 2.097 104 K HA -0.094 4.226 4.320 0.000 0.000 0.205 104 K C 2.101 178.810 176.600 0.182 0.000 1.050 104 K CA 1.448 57.817 56.287 0.136 0.000 0.938 104 K CB -0.159 32.395 32.500 0.090 0.000 0.718 104 K HN 0.300 nan 8.250 nan 0.000 0.442 105 S N 0.955 116.732 115.700 0.127 0.000 2.356 105 S HA -0.164 4.306 4.470 0.000 0.000 0.223 105 S C 2.139 176.854 174.600 0.192 0.000 1.032 105 S CA 1.356 59.627 58.200 0.118 0.000 1.005 105 S CB -0.225 63.000 63.200 0.042 0.000 0.867 105 S HN 0.439 nan 8.310 nan 0.000 0.449 106 A N 0.858 123.794 122.820 0.194 0.000 1.898 106 A HA -0.020 4.300 4.320 0.000 0.000 0.216 106 A C 1.893 179.642 177.584 0.275 0.000 1.181 106 A CA 1.224 53.403 52.037 0.237 0.000 0.620 106 A CB -0.844 18.252 19.000 0.161 0.000 0.819 106 A HN 0.456 nan 8.150 nan 0.000 0.442 107 F N 1.553 121.573 119.950 0.117 0.000 2.069 107 F HA -0.228 4.299 4.527 0.000 0.000 0.298 107 F C 2.226 178.104 175.800 0.130 0.000 1.113 107 F CA 2.059 60.121 58.000 0.104 0.000 1.214 107 F CB -0.371 38.671 39.000 0.071 0.000 0.978 107 F HN 0.353 nan 8.300 nan 0.000 0.474 108 N N 0.151 118.941 118.700 0.150 0.000 2.069 108 N HA -0.275 4.465 4.740 0.000 0.000 0.191 108 N C 2.310 177.888 175.510 0.113 0.000 1.031 108 N CA 1.770 54.858 53.050 0.063 0.000 0.852 108 N CB -0.723 37.843 38.487 0.131 0.000 1.018 108 N HN 0.498 nan 8.380 nan 0.000 0.423 109 F N 0.953 120.915 119.950 0.020 0.000 2.069 109 F HA -0.230 4.297 4.527 0.000 0.000 0.298 109 F C 2.953 178.763 175.800 0.017 0.000 1.113 109 F CA 1.098 59.122 58.000 0.041 0.000 1.214 109 F CB -0.290 38.793 39.000 0.137 0.000 0.978 109 F HN 0.062 nan 8.300 nan 0.000 0.474 110 S N 0.199 115.974 115.700 0.126 0.000 2.374 110 S HA -0.303 4.167 4.470 0.000 0.000 0.227 110 S C 2.015 176.552 174.600 -0.104 0.000 1.037 110 S CA 1.867 60.087 58.200 0.033 0.000 1.024 110 S CB -0.463 62.791 63.200 0.091 0.000 0.861 110 S HN 0.402 nan 8.310 nan 0.000 0.456 111 K N 0.097 120.374 120.400 -0.204 0.000 2.147 111 K HA -0.130 4.190 4.320 0.000 0.000 0.205 111 K C 1.345 177.868 176.600 -0.129 0.000 1.049 111 K CA 1.749 57.890 56.287 -0.243 0.000 0.936 111 K CB -0.131 32.118 32.500 -0.417 0.000 0.722 111 K HN 0.293 nan 8.250 nan 0.000 0.446 112 D N 0.414 120.770 120.400 -0.074 0.000 2.194 112 D HA -0.076 4.565 4.640 0.000 0.000 0.204 112 D C 1.822 178.084 176.300 -0.064 0.000 0.964 112 D CA 0.577 54.558 54.000 -0.032 0.000 0.846 112 D CB 0.101 40.933 40.800 0.052 0.000 0.962 112 D HN 0.157 nan 8.370 nan 0.000 0.490 113 I N 0.844 121.320 120.570 -0.156 0.000 2.252 113 I HA -0.188 3.982 4.170 0.000 0.000 0.245 113 I C 2.108 178.180 176.117 -0.076 0.000 1.102 113 I CA 1.005 62.187 61.300 -0.198 0.000 1.385 113 I CB -0.583 37.045 38.000 -0.620 0.000 1.064 113 I HN -0.094 nan 8.210 nan 0.000 0.414 114 K N 1.209 121.543 120.400 -0.109 0.000 1.991 114 K HA -0.194 4.126 4.320 0.000 0.000 0.212 114 K C 2.091 178.606 176.600 -0.141 0.000 1.049 114 K CA 1.466 57.676 56.287 -0.129 0.000 0.932 114 K CB -0.403 32.039 32.500 -0.097 0.000 0.717 114 K HN 0.071 nan 8.250 nan 0.000 0.441 115 K N 0.274 120.617 120.400 -0.094 0.000 2.052 115 K HA -0.243 4.077 4.320 0.000 0.000 0.215 115 K C 2.003 178.568 176.600 -0.058 0.000 1.053 115 K CA 1.919 58.166 56.287 -0.067 0.000 0.934 115 K CB -0.380 32.094 32.500 -0.044 0.000 0.717 115 K HN 0.069 nan 8.250 nan 0.000 0.450 116 L N 0.695 121.899 121.223 -0.032 0.000 2.131 116 L HA -0.144 4.197 4.340 0.000 0.000 0.210 116 L C 2.279 179.133 176.870 -0.028 0.000 1.092 116 L CA 1.920 56.791 54.840 0.052 0.000 0.759 116 L CB -0.612 41.525 42.059 0.131 0.000 0.903 116 L HN 0.171 nan 8.230 nan 0.000 0.435 117 S N -1.185 114.292 115.700 -0.372 0.000 2.406 117 S HA -0.147 4.323 4.470 0.000 0.000 0.228 117 S C 2.014 176.358 174.600 -0.427 0.000 1.020 117 S CA 0.951 58.557 58.200 -0.991 0.000 0.965 117 S CB -0.136 62.342 63.200 -1.203 0.000 0.798 117 S HN 0.505 nan 8.310 nan 0.000 0.488 118 K N 0.926 121.193 120.400 -0.222 0.000 1.965 118 K HA 0.001 4.321 4.320 0.000 0.000 0.214 118 K C 0.475 177.047 176.600 -0.047 0.000 1.046 118 K CA 0.846 57.063 56.287 -0.116 0.000 0.944 118 K CB -0.231 32.221 32.500 -0.080 0.000 0.726 118 K HN 0.179 nan 8.250 nan 0.000 0.441 119 K N 1.706 122.102 120.400 -0.007 0.000 2.081 119 K HA 0.019 4.339 4.320 0.000 0.000 0.230 119 K C -0.812 175.860 176.600 0.120 0.000 1.199 119 K CA 0.215 56.523 56.287 0.036 0.000 1.130 119 K CB -0.671 31.853 32.500 0.040 0.000 1.386 119 K HN 0.193 nan 8.250 nan 0.000 0.280 120 Y N 0.514 120.778 120.300 -0.061 0.000 2.421 120 Y HA 0.224 4.774 4.550 0.000 0.000 0.339 120 Y C 0.176 176.036 175.900 -0.066 0.000 0.996 120 Y CA -0.635 57.436 58.100 -0.048 0.000 1.046 120 Y CB 1.429 39.843 38.460 -0.077 0.000 1.226 120 Y HN 0.167 nan 8.280 nan 0.000 0.445 121 K N 2.741 122.625 120.400 -0.859 0.000 2.550 121 K HA 0.306 4.626 4.320 0.000 0.000 0.225 121 K C -0.649 175.350 176.600 -1.002 0.000 1.361 121 K CA -0.198 55.662 56.287 -0.711 0.000 0.801 121 K CB 0.691 32.996 32.500 -0.326 0.000 1.698 121 K HN 0.563 nan 8.250 nan 0.000 0.411 122 Q N -0.075 119.282 119.800 -0.737 0.000 2.416 122 Q HA 0.544 4.884 4.340 0.000 0.000 0.279 122 Q C -1.203 174.579 176.000 -0.364 0.000 1.101 122 Q CA -0.691 54.815 55.803 -0.495 0.000 0.830 122 Q CB 1.933 30.553 28.738 -0.196 0.000 1.402 122 Q HN 0.322 nan 8.270 nan 0.000 0.445 123 A N 2.182 124.912 122.820 -0.151 0.000 3.063 123 A HA 0.162 4.482 4.320 0.000 0.000 0.263 123 A C -0.675 177.073 177.584 0.272 0.000 1.736 123 A CA -0.271 51.725 52.037 -0.069 0.000 1.408 123 A CB -1.133 17.891 19.000 0.041 0.000 1.108 123 A HN 0.587 nan 8.150 nan 0.000 0.621 124 D N -0.943 119.614 120.400 0.261 0.000 2.442 124 D HA 0.208 4.848 4.640 0.000 0.000 0.254 124 D C 0.110 176.685 176.300 0.458 0.000 1.069 124 D CA -0.776 53.412 54.000 0.314 0.000 1.017 124 D CB 0.381 41.272 40.800 0.153 0.000 1.172 124 D HN 0.052 nan 8.370 nan 0.000 0.561 125 D N -0.264 120.333 120.400 0.329 0.000 2.157 125 D HA -0.258 4.382 4.640 0.000 0.000 0.191 125 D C 1.522 177.968 176.300 0.244 0.000 1.004 125 D CA 2.041 56.208 54.000 0.278 0.000 0.854 125 D CB -0.138 40.754 40.800 0.152 0.000 0.936 125 D HN 0.708 nan 8.370 nan 0.000 0.446 126 E N -0.057 120.255 120.200 0.188 0.000 2.110 126 E HA -0.167 4.183 4.350 0.000 0.000 0.193 126 E C 1.964 178.653 176.600 0.148 0.000 0.988 126 E CA 0.635 57.118 56.400 0.140 0.000 0.804 126 E CB -0.540 29.225 29.700 0.109 0.000 0.745 126 E HN 0.294 nan 8.360 nan 0.000 0.458 127 F N 0.126 120.112 119.950 0.061 0.000 2.095 127 F HA -0.141 4.386 4.527 0.000 0.000 0.298 127 F C 1.683 177.431 175.800 -0.086 0.000 1.104 127 F CA 1.636 59.627 58.000 -0.014 0.000 1.232 127 F CB -0.665 38.295 39.000 -0.066 0.000 0.987 127 F HN 0.074 nan 8.300 nan 0.000 0.475 128 F N 1.081 120.957 119.950 -0.124 0.000 2.171 128 F HA -0.158 4.369 4.527 0.000 0.000 0.300 128 F C 2.464 178.135 175.800 -0.214 0.000 1.090 128 F CA 1.787 59.637 58.000 -0.251 0.000 1.293 128 F CB -0.616 38.378 39.000 -0.010 0.000 1.013 128 F HN 0.067 nan 8.300 nan 0.000 0.486 129 E N -0.253 119.974 120.200 0.045 0.000 2.106 129 E HA -0.232 4.118 4.350 0.000 0.000 0.192 129 E C 1.942 178.506 176.600 -0.059 0.000 0.984 129 E CA 1.179 57.586 56.400 0.012 0.000 0.806 129 E CB -0.122 29.600 29.700 0.037 0.000 0.750 129 E HN 0.332 nan 8.360 nan 0.000 0.458 130 E N 0.621 120.745 120.200 -0.127 0.000 2.107 130 E HA -0.142 4.208 4.350 0.000 0.000 0.191 130 E C 1.857 178.329 176.600 -0.212 0.000 0.982 130 E CA 0.353 56.672 56.400 -0.135 0.000 0.809 130 E CB 0.014 29.656 29.700 -0.097 0.000 0.756 130 E HN 0.100 nan 8.360 nan 0.000 0.459 131 L N 0.886 121.855 121.223 -0.423 0.000 2.044 131 L HA -0.083 4.257 4.340 0.000 0.000 0.205 131 L C 1.756 178.538 176.870 -0.146 0.000 1.075 131 L CA 1.794 56.400 54.840 -0.390 0.000 0.747 131 L CB -0.365 41.280 42.059 -0.690 0.000 0.903 131 L HN 0.074 nan 8.230 nan 0.000 0.435 132 E N -0.234 119.909 120.200 -0.096 0.000 2.097 132 E HA -0.268 4.082 4.350 0.000 0.000 0.196 132 E C 1.762 178.350 176.600 -0.020 0.000 1.000 132 E CA 1.551 57.937 56.400 -0.023 0.000 0.804 132 E CB -0.220 29.482 29.700 0.004 0.000 0.740 132 E HN 0.578 nan 8.360 nan 0.000 0.454 133 D N -0.008 120.374 120.400 -0.030 0.000 2.178 133 D HA -0.119 4.521 4.640 0.000 0.000 0.201 133 D C 1.994 178.291 176.300 -0.005 0.000 0.980 133 D CA 0.689 54.680 54.000 -0.015 0.000 0.842 133 D CB -0.086 40.705 40.800 -0.014 0.000 0.948 133 D HN 0.054 nan 8.370 nan 0.000 0.472 134 V N 1.053 120.965 119.914 -0.004 0.000 2.358 134 V HA -0.179 3.941 4.120 0.000 0.000 0.246 134 V C 2.615 178.738 176.094 0.048 0.000 1.047 134 V CA 0.962 63.288 62.300 0.043 0.000 1.035 134 V CB -0.373 31.484 31.823 0.057 0.000 0.658 134 V HN 0.199 nan 8.190 nan 0.000 0.452 135 L N -0.612 120.628 121.223 0.029 0.000 2.083 135 L HA -0.177 4.163 4.340 0.000 0.000 0.209 135 L C 2.364 179.214 176.870 -0.034 0.000 1.083 135 L CA 1.606 56.440 54.840 -0.010 0.000 0.752 135 L CB -0.581 41.490 42.059 0.019 0.000 0.899 135 L HN 0.277 nan 8.230 nan 0.000 0.433 136 I N -0.548 120.014 120.570 -0.014 0.000 2.226 136 I HA -0.262 3.908 4.170 0.000 0.000 0.245 136 I C 2.571 178.677 176.117 -0.019 0.000 1.100 136 I CA 0.999 62.291 61.300 -0.012 0.000 1.374 136 I CB -0.334 37.664 38.000 -0.004 0.000 1.057 136 I HN 0.345 nan 8.210 nan 0.000 0.413 137 Q N 0.273 120.063 119.800 -0.017 0.000 2.364 137 Q HA -0.158 4.183 4.340 0.000 0.000 0.209 137 Q C 2.267 178.242 176.000 -0.041 0.000 0.977 137 Q CA 1.889 57.684 55.803 -0.014 0.000 0.885 137 Q CB -0.751 27.992 28.738 0.008 0.000 0.941 137 Q HN 0.654 nan 8.270 nan 0.000 0.464 138 T N -2.348 112.146 114.554 -0.100 0.000 3.035 138 T HA -0.099 4.251 4.350 0.000 0.000 0.268 138 T C 0.526 175.183 174.700 -0.072 0.000 1.109 138 T CA 0.861 62.863 62.100 -0.164 0.000 1.119 138 T CB 0.053 68.711 68.868 -0.351 0.000 0.900 138 T HN 0.129 nan 8.240 nan 0.000 0.503 139 D N 0.460 120.837 120.400 -0.039 0.000 3.017 139 D HA -0.170 4.470 4.640 0.000 0.000 0.220 139 D C 0.805 177.106 176.300 0.002 0.000 1.141 139 D CA 1.046 55.041 54.000 -0.009 0.000 0.848 139 D CB -1.814 38.988 40.800 0.004 0.000 1.102 139 D HN 0.789 nan 8.370 nan 0.000 0.427 140 M N -1.794 117.803 119.600 -0.006 0.000 2.476 140 M HA 0.264 4.744 4.480 0.000 0.000 0.262 140 M C 1.242 177.551 176.300 0.015 0.000 1.079 140 M CA 1.345 56.655 55.300 0.018 0.000 1.104 140 M CB 0.173 32.785 32.600 0.020 0.000 1.409 140 M HN 0.214 nan 8.290 nan 0.000 0.467 141 G N 0.692 109.496 108.800 0.006 0.000 2.730 141 G HA2 -0.162 3.799 3.960 0.000 0.000 0.686 141 G HA3 -0.162 3.799 3.960 0.000 0.000 0.686 141 G C -0.117 174.787 174.900 0.006 0.000 1.343 141 G CA -0.340 44.763 45.100 0.005 0.000 0.826 141 G HN 0.175 nan 8.290 nan 0.000 0.582 142 M N 0.243 119.845 119.600 0.004 0.000 2.175 142 M HA -0.015 4.465 4.480 0.000 0.000 0.264 142 M C 2.531 178.834 176.300 0.005 0.000 1.063 142 M CA 2.011 57.314 55.300 0.004 0.000 1.119 142 M CB -1.178 31.424 32.600 0.003 0.000 1.377 142 M HN 0.710 nan 8.290 nan 0.000 0.415 143 K N -0.731 119.670 120.400 0.003 0.000 2.148 143 K HA -0.059 4.261 4.320 0.000 0.000 0.204 143 K C 2.000 178.604 176.600 0.008 0.000 1.050 143 K CA 0.884 57.172 56.287 0.002 0.000 0.942 143 K CB -0.087 32.411 32.500 -0.004 0.000 0.724 143 K HN 0.269 nan 8.250 nan 0.000 0.446 144 M N 0.545 120.153 119.600 0.013 0.000 2.236 144 M HA -0.076 4.404 4.480 0.000 0.000 0.266 144 M C 2.317 178.637 176.300 0.033 0.000 1.070 144 M CA 0.979 56.294 55.300 0.026 0.000 1.137 144 M CB -0.476 32.146 32.600 0.036 0.000 1.378 144 M HN -0.076 nan 8.290 nan 0.000 0.426 145 V N 0.962 120.890 119.914 0.024 0.000 2.252 145 V HA -0.284 3.837 4.120 0.000 0.000 0.249 145 V C 2.476 178.588 176.094 0.029 0.000 1.056 145 V CA 1.771 64.086 62.300 0.025 0.000 1.022 145 V CB -0.805 31.026 31.823 0.014 0.000 0.641 145 V HN 0.350 nan 8.190 nan 0.000 0.445 146 L N -0.378 120.856 121.223 0.019 0.000 2.141 146 L HA -0.113 4.227 4.340 0.000 0.000 0.209 146 L C 2.312 179.191 176.870 0.014 0.000 1.094 146 L CA 1.839 56.687 54.840 0.013 0.000 0.763 146 L CB -0.759 41.303 42.059 0.004 0.000 0.908 146 L HN 0.237 nan 8.230 nan 0.000 0.437 147 K N -1.319 119.093 120.400 0.021 0.000 2.031 147 K HA -0.045 4.275 4.320 0.000 0.000 0.205 147 K C 1.952 178.577 176.600 0.042 0.000 1.049 147 K CA 1.438 57.739 56.287 0.024 0.000 0.939 147 K CB -0.317 32.197 32.500 0.024 0.000 0.717 147 K HN 0.220 nan 8.250 nan 0.000 0.438 148 V N 1.147 121.098 119.914 0.060 0.000 2.427 148 V HA -0.223 3.897 4.120 0.000 0.000 0.248 148 V C 2.499 178.650 176.094 0.095 0.000 1.051 148 V CA 1.850 64.204 62.300 0.089 0.000 1.048 148 V CB -0.273 31.614 31.823 0.106 0.000 0.666 148 V HN 0.366 nan 8.190 nan 0.000 0.456 149 S N 0.341 116.088 115.700 0.079 0.000 2.348 149 S HA -0.251 4.219 4.470 0.000 0.000 0.221 149 S C 1.829 176.447 174.600 0.030 0.000 1.033 149 S CA 2.296 60.554 58.200 0.097 0.000 1.010 149 S CB -0.599 62.642 63.200 0.068 0.000 0.891 149 S HN 0.746 nan 8.310 nan 0.000 0.442 150 N N 0.458 119.151 118.700 -0.012 0.000 2.223 150 N HA -0.016 4.724 4.740 0.000 0.000 0.185 150 N C 1.764 177.260 175.510 -0.022 0.000 1.016 150 N CA 1.267 54.284 53.050 -0.055 0.000 0.863 150 N CB -0.209 38.256 38.487 -0.037 0.000 0.983 150 N HN 0.366 nan 8.380 nan 0.000 0.429 151 L N 0.374 121.615 121.223 0.030 0.000 2.109 151 L HA -0.084 4.256 4.340 0.000 0.000 0.207 151 L C 2.121 179.040 176.870 0.082 0.000 1.086 151 L CA 0.651 55.524 54.840 0.054 0.000 0.760 151 L CB -0.229 41.875 42.059 0.074 0.000 0.910 151 L HN 0.050 nan 8.230 nan 0.000 0.437 152 V N -0.545 119.445 119.914 0.126 0.000 2.548 152 V HA -0.201 3.919 4.120 0.000 0.000 0.249 152 V C 2.614 178.855 176.094 0.246 0.000 1.055 152 V CA 1.391 63.817 62.300 0.210 0.000 1.065 152 V CB -0.607 31.390 31.823 0.290 0.000 0.681 152 V HN 0.380 nan 8.190 nan 0.000 0.462 153 R N 0.337 120.873 120.500 0.059 0.000 2.073 153 R HA -0.132 4.208 4.340 0.000 0.000 0.234 153 R C 2.375 178.651 176.300 -0.040 0.000 1.134 153 R CA 1.444 57.425 56.100 -0.199 0.000 0.952 153 R CB -0.257 29.715 30.300 -0.546 0.000 0.850 153 R HN 0.454 nan 8.270 nan 0.000 0.433 154 K N 0.309 120.695 120.400 -0.023 0.000 2.362 154 K HA -0.102 4.218 4.320 0.000 0.000 0.200 154 K C 1.667 178.289 176.600 0.036 0.000 1.046 154 K CA 0.981 57.270 56.287 0.003 0.000 0.952 154 K CB 0.127 32.628 32.500 0.001 0.000 0.753 154 K HN 0.105 nan 8.250 nan 0.000 0.466 155 K N 0.358 120.796 120.400 0.063 0.000 2.393 155 K HA -0.002 4.318 4.320 0.000 0.000 0.193 155 K C 0.565 177.212 176.600 0.078 0.000 1.026 155 K CA 0.489 56.817 56.287 0.068 0.000 1.064 155 K CB 0.710 33.255 32.500 0.076 0.000 0.833 155 K HN 0.174 nan 8.250 nan 0.000 0.521 156 T N -1.549 113.070 114.554 0.109 0.000 2.930 156 T HA 0.451 4.801 4.350 0.000 0.000 0.290 156 T C -0.511 174.259 174.700 0.117 0.000 1.052 156 T CA -1.080 61.094 62.100 0.124 0.000 1.017 156 T CB 2.233 71.213 68.868 0.186 0.000 1.137 156 T HN -0.173 nan 8.240 nan 0.000 0.511 157 K N 0.285 120.744 120.400 0.099 0.000 2.168 157 K HA 0.470 4.790 4.320 0.000 0.000 0.239 157 K C 1.514 178.178 176.600 0.108 0.000 0.999 157 K CA -1.328 55.011 56.287 0.086 0.000 0.900 157 K CB 0.993 33.525 32.500 0.054 0.000 1.111 157 K HN 0.487 nan 8.250 nan 0.000 0.452 158 R N 0.956 121.510 120.500 0.091 0.000 2.127 158 R HA -0.148 4.192 4.340 0.000 0.000 0.238 158 R C -0.180 176.140 176.300 0.033 0.000 1.134 158 R CA 1.489 57.640 56.100 0.086 0.000 0.975 158 R CB -0.909 29.429 30.300 0.064 0.000 0.865 158 R HN 0.728 nan 8.270 nan 0.000 0.447 159 D N 0.381 120.794 120.400 0.021 0.000 2.886 159 D HA 0.164 4.804 4.640 0.000 0.000 0.355 159 D C -0.736 175.577 176.300 0.022 0.000 1.274 159 D CA -0.568 53.428 54.000 -0.007 0.000 0.836 159 D CB 0.462 41.249 40.800 -0.021 0.000 1.109 159 D HN -0.151 nan 8.370 nan 0.000 0.488 160 T N -0.493 114.088 114.554 0.045 0.000 2.816 160 T HA 0.343 4.693 4.350 0.000 0.000 0.282 160 T C 0.455 175.203 174.700 0.080 0.000 0.993 160 T CA -0.656 61.472 62.100 0.046 0.000 0.994 160 T CB 1.361 70.250 68.868 0.035 0.000 1.025 160 T HN 0.203 nan 8.240 nan 0.000 0.529 161 S N -0.348 115.388 115.700 0.061 0.000 2.579 161 S HA 0.104 4.574 4.470 0.000 0.000 0.275 161 S C 0.951 175.585 174.600 0.057 0.000 1.345 161 S CA -0.633 57.625 58.200 0.096 0.000 1.031 161 S CB -0.230 63.005 63.200 0.058 0.000 0.892 161 S HN 0.603 nan 8.310 nan 0.000 0.529 162 F N 2.884 122.792 119.950 -0.069 0.000 2.202 162 F HA -0.070 4.457 4.527 0.000 0.000 0.301 162 F C 2.075 177.755 175.800 -0.201 0.000 1.082 162 F CA 2.057 59.833 58.000 -0.374 0.000 1.313 162 F CB -0.159 38.580 39.000 -0.435 0.000 1.024 162 F HN 0.746 nan 8.300 nan 0.000 0.495 163 E N 0.546 120.769 120.200 0.038 0.000 2.077 163 E HA -0.203 4.147 4.350 0.000 0.000 0.193 163 E C 1.835 178.399 176.600 -0.060 0.000 0.989 163 E CA 1.706 58.113 56.400 0.013 0.000 0.800 163 E CB -0.328 29.401 29.700 0.049 0.000 0.746 163 E HN 0.399 nan 8.360 nan 0.000 0.452 164 N N 0.129 118.793 118.700 -0.060 0.000 2.459 164 N HA -0.093 4.647 4.740 0.000 0.000 0.181 164 N C 1.510 176.964 175.510 -0.093 0.000 1.046 164 N CA 0.513 53.532 53.050 -0.052 0.000 0.904 164 N CB 0.035 38.512 38.487 -0.017 0.000 0.964 164 N HN 0.209 nan 8.380 nan 0.000 0.444 165 I N 1.975 122.413 120.570 -0.219 0.000 2.142 165 I HA -0.203 3.967 4.170 0.000 0.000 0.240 165 I C 2.079 178.045 176.117 -0.252 0.000 1.078 165 I CA 1.239 62.361 61.300 -0.297 0.000 1.343 165 I CB -0.736 36.852 38.000 -0.688 0.000 1.046 165 I HN 0.112 nan 8.210 nan 0.000 0.405 166 K N 0.401 120.608 120.400 -0.322 0.000 2.097 166 K HA -0.184 4.136 4.320 0.000 0.000 0.206 166 K C 1.693 178.314 176.600 0.034 0.000 1.049 166 K CA 1.405 57.611 56.287 -0.135 0.000 0.933 166 K CB -0.139 32.347 32.500 -0.023 0.000 0.717 166 K HN 0.277 nan 8.250 nan 0.000 0.442 167 D N 0.807 121.205 120.400 -0.003 0.000 2.117 167 D HA -0.113 4.527 4.640 0.000 0.000 0.197 167 D C 1.827 178.150 176.300 0.039 0.000 0.987 167 D CA 1.275 55.287 54.000 0.020 0.000 0.829 167 D CB -0.209 40.590 40.800 -0.000 0.000 0.961 167 D HN 0.171 nan 8.370 nan 0.000 0.460 168 A N 0.534 123.371 122.820 0.029 0.000 1.940 168 A HA -0.147 4.173 4.320 0.000 0.000 0.219 168 A C 2.102 179.743 177.584 0.096 0.000 1.176 168 A CA 1.064 53.138 52.037 0.061 0.000 0.631 168 A CB -0.663 18.375 19.000 0.064 0.000 0.814 168 A HN 0.262 nan 8.150 nan 0.000 0.446 169 L N -0.079 121.198 121.223 0.089 0.000 2.056 169 L HA -0.079 4.261 4.340 0.000 0.000 0.207 169 L C 2.370 179.365 176.870 0.207 0.000 1.078 169 L CA 1.889 56.811 54.840 0.137 0.000 0.749 169 L CB -0.602 41.503 42.059 0.076 0.000 0.901 169 L HN 0.150 nan 8.230 nan 0.000 0.433 170 V N -0.162 119.874 119.914 0.203 0.000 2.295 170 V HA -0.297 3.823 4.120 0.000 0.000 0.246 170 V C 2.519 178.725 176.094 0.186 0.000 1.049 170 V CA 2.060 64.479 62.300 0.198 0.000 1.024 170 V CB -0.741 31.146 31.823 0.108 0.000 0.648 170 V HN 0.480 nan 8.190 nan 0.000 0.447 171 E N 0.321 120.605 120.200 0.141 0.000 2.070 171 E HA -0.211 4.139 4.350 0.000 0.000 0.197 171 E C 2.428 179.159 176.600 0.217 0.000 1.004 171 E CA 1.818 58.313 56.400 0.158 0.000 0.805 171 E CB -0.274 29.491 29.700 0.109 0.000 0.744 171 E HN 0.523 nan 8.360 nan 0.000 0.451 172 S N 0.742 116.552 115.700 0.183 0.000 2.370 172 S HA -0.158 4.312 4.470 0.000 0.000 0.226 172 S C 2.000 176.722 174.600 0.203 0.000 1.033 172 S CA 0.878 59.183 58.200 0.174 0.000 1.011 172 S CB -0.256 63.036 63.200 0.154 0.000 0.852 172 S HN 0.182 nan 8.310 nan 0.000 0.457 173 L N -0.372 120.998 121.223 0.244 0.000 2.012 173 L HA -0.173 4.167 4.340 0.000 0.000 0.210 173 L C 2.375 179.427 176.870 0.304 0.000 1.073 173 L CA 1.834 56.839 54.840 0.274 0.000 0.748 173 L CB -0.636 41.613 42.059 0.317 0.000 0.891 173 L HN 0.341 nan 8.230 nan 0.000 0.431 174 Y N 0.424 120.840 120.300 0.193 0.000 2.293 174 Y HA -0.282 4.268 4.550 0.000 0.000 0.291 174 Y C 2.773 178.787 175.900 0.191 0.000 1.137 174 Y CA 1.804 60.020 58.100 0.193 0.000 1.202 174 Y CB -0.081 38.462 38.460 0.139 0.000 0.990 174 Y HN 0.196 nan 8.280 nan 0.000 0.537 175 Q N -0.525 119.403 119.800 0.213 0.000 2.187 175 Q HA -0.059 4.281 4.340 0.000 0.000 0.199 175 Q C 2.225 178.252 176.000 0.045 0.000 0.957 175 Q CA 0.948 56.815 55.803 0.106 0.000 0.857 175 Q CB -0.153 28.678 28.738 0.155 0.000 0.929 175 Q HN 0.545 nan 8.270 nan 0.000 0.453 176 A N -0.240 122.633 122.820 0.088 0.000 1.929 176 A HA -0.166 4.154 4.320 0.000 0.000 0.216 176 A C 1.777 179.384 177.584 0.039 0.000 1.176 176 A CA 0.956 53.030 52.037 0.062 0.000 0.628 176 A CB -0.766 18.289 19.000 0.092 0.000 0.816 176 A HN 0.618 nan 8.150 nan 0.000 0.444 177 Y N 1.522 121.810 120.300 -0.019 0.000 2.200 177 Y HA -0.162 4.388 4.550 0.000 0.000 0.290 177 Y C 2.679 178.518 175.900 -0.102 0.000 1.137 177 Y CA 2.300 60.379 58.100 -0.035 0.000 1.163 177 Y CB -0.164 38.302 38.460 0.009 0.000 0.988 177 Y HN 0.397 nan 8.280 nan 0.000 0.518 178 T N -3.662 110.839 114.554 -0.089 0.000 3.107 178 T HA 0.088 4.438 4.350 0.000 0.000 0.249 178 T C 0.380 174.996 174.700 -0.138 0.000 1.096 178 T CA 0.584 62.581 62.100 -0.173 0.000 1.012 178 T CB -0.212 68.433 68.868 -0.372 0.000 0.977 178 T HN 0.373 nan 8.240 nan 0.000 0.527 179 D N 1.980 122.316 120.400 -0.107 0.000 2.981 179 D HA -0.229 4.411 4.640 0.000 0.000 0.223 179 D C 0.528 176.812 176.300 -0.026 0.000 1.151 179 D CA 1.064 55.025 54.000 -0.065 0.000 0.827 179 D CB -2.000 38.754 40.800 -0.076 0.000 1.101 179 D HN 0.759 nan 8.370 nan 0.000 0.426 180 N N -0.484 118.207 118.700 -0.015 0.000 2.800 180 N HA -0.205 4.535 4.740 0.000 0.000 0.250 180 N C -0.623 174.931 175.510 0.074 0.000 1.078 180 N CA 1.146 54.223 53.050 0.044 0.000 0.804 180 N CB -0.194 38.325 38.487 0.054 0.000 1.135 180 N HN 0.382 nan 8.380 nan 0.000 0.565 181 D N -0.958 119.467 120.400 0.042 0.000 2.384 181 D HA 0.266 4.906 4.640 0.000 0.000 0.250 181 D C 1.039 177.440 176.300 0.170 0.000 1.029 181 D CA -0.326 53.729 54.000 0.091 0.000 0.990 181 D CB 0.434 41.227 40.800 -0.011 0.000 1.175 181 D HN 0.310 nan 8.370 nan 0.000 0.532 182 W N 1.178 122.471 121.300 -0.013 0.000 3.103 182 W HA 0.153 4.813 4.660 0.000 0.000 0.325 182 W C 0.183 176.640 176.519 -0.104 0.000 1.170 182 W CA 0.483 57.830 57.345 0.003 0.000 1.712 182 W CB -1.332 28.174 29.460 0.077 0.000 1.068 182 W HN 0.570 nan 8.180 nan 0.000 0.592 188 R N 2.775 123.363 120.500 0.147 0.000 2.531 188 R HA 0.484 4.825 4.340 0.000 0.000 0.273 188 R C -0.426 175.892 176.300 0.030 0.000 1.070 188 R CA -0.531 55.616 56.100 0.078 0.000 1.112 188 R CB 0.620 31.000 30.300 0.134 0.000 1.049 188 R HN 0.074 nan 8.270 nan 0.000 0.508 189 I N 2.329 122.921 120.570 0.036 0.000 2.517 189 I HA -0.069 4.101 4.170 0.000 0.000 0.285 189 I C 0.373 176.570 176.117 0.133 0.000 1.106 189 I CA 0.088 61.409 61.300 0.036 0.000 1.402 189 I CB 0.354 38.424 38.000 0.117 0.000 1.399 189 I HN 0.765 nan 8.210 nan 0.000 0.535 190 D N 7.054 127.499 120.400 0.075 0.000 2.745 190 D HA -0.047 4.593 4.640 0.000 0.000 0.229 190 D C -0.381 176.059 176.300 0.234 0.000 1.088 190 D CA 0.115 54.189 54.000 0.122 0.000 1.054 190 D CB -0.770 40.078 40.800 0.080 0.000 1.132 190 D HN 0.243 nan 8.370 nan 0.000 0.464 191 F N 1.887 121.924 119.950 0.145 0.000 2.410 191 F HA 0.389 4.916 4.527 0.000 0.000 0.349 191 F C 0.070 175.843 175.800 -0.045 0.000 1.117 191 F CA -0.666 57.363 58.000 0.048 0.000 1.104 191 F CB 0.790 39.835 39.000 0.075 0.000 1.122 191 F HN -0.243 nan 8.300 nan 0.000 0.483 192 K N 3.714 123.857 120.400 -0.428 0.000 2.318 192 K HA 0.284 4.604 4.320 0.000 0.000 0.249 192 K C 0.366 176.784 176.600 -0.304 0.000 0.942 192 K CA -0.540 55.605 56.287 -0.237 0.000 0.808 192 K CB 1.679 34.018 32.500 -0.267 0.000 1.189 192 K HN 0.646 nan 8.250 nan 0.000 0.428 193 E N 0.624 120.797 120.200 -0.046 0.000 2.318 193 E HA 0.026 4.376 4.350 0.000 0.000 0.193 193 E C -0.326 176.267 176.600 -0.012 0.000 0.998 193 E CA 0.494 56.922 56.400 0.047 0.000 0.859 193 E CB 0.366 30.184 29.700 0.198 0.000 0.812 193 E HN 0.371 nan 8.360 nan 0.000 0.492 194 N N 1.498 120.164 118.700 -0.057 0.000 2.699 194 N HA 0.120 4.861 4.740 0.000 0.000 0.317 194 N C -0.519 174.940 175.510 -0.085 0.000 1.661 194 N CA 0.006 53.029 53.050 -0.043 0.000 0.979 194 N CB 0.723 39.202 38.487 -0.013 0.000 1.329 194 N HN 0.141 nan 8.380 nan 0.000 0.497 195 R N -1.502 118.907 120.500 -0.151 0.000 2.734 195 R HA 0.396 4.736 4.340 0.000 0.000 0.271 195 R C -1.408 174.765 176.300 -0.212 0.000 1.021 195 R CA -0.933 55.066 56.100 -0.168 0.000 0.893 195 R CB 0.525 30.700 30.300 -0.207 0.000 1.244 195 R HN -0.084 nan 8.270 nan 0.000 0.464 196 L N 2.649 123.785 121.223 -0.145 0.000 2.433 196 L HA 0.292 4.632 4.340 0.000 0.000 0.284 196 L C -0.828 175.927 176.870 -0.190 0.000 1.120 196 L CA -0.141 54.613 54.840 -0.144 0.000 0.879 196 L CB -0.049 41.970 42.059 -0.067 0.000 1.232 196 L HN 0.542 nan 8.230 nan 0.000 0.454 197 N N 6.729 125.178 118.700 -0.417 0.000 2.497 197 N HA 0.273 5.013 4.740 0.000 0.000 0.271 197 N C -0.714 174.626 175.510 -0.283 0.000 1.142 197 N CA 0.080 52.850 53.050 -0.466 0.000 0.965 197 N CB 1.413 39.270 38.487 -1.051 0.000 1.077 197 N HN 0.528 nan 8.380 nan 0.000 0.462 198 I N 2.966 123.613 120.570 0.127 0.000 2.439 198 I HA 0.339 4.509 4.170 0.000 0.000 0.283 198 I C -0.621 175.624 176.117 0.214 0.000 1.023 198 I CA -0.452 60.826 61.300 -0.036 0.000 1.100 198 I CB 0.889 38.838 38.000 -0.084 0.000 1.238 198 I HN 0.256 nan 8.210 nan 0.000 0.445 199 F N 5.918 125.848 119.950 -0.034 0.000 2.444 199 F HA 0.576 5.103 4.527 0.000 0.000 0.342 199 F C 0.170 175.942 175.800 -0.046 0.000 1.121 199 F CA -1.026 56.954 58.000 -0.033 0.000 0.997 199 F CB 1.840 40.828 39.000 -0.020 0.000 1.130 199 F HN 0.214 nan 8.300 nan 0.000 0.454 200 M N 4.256 123.939 119.600 0.139 0.000 2.264 200 M HA 0.405 4.885 4.480 0.000 0.000 0.352 200 M C -1.129 175.181 176.300 0.015 0.000 1.173 200 M CA -0.842 54.489 55.300 0.053 0.000 1.075 200 M CB 1.794 34.408 32.600 0.024 0.000 1.621 200 M HN 0.397 nan 8.290 nan 0.000 0.457 201 L N 3.700 124.920 121.223 -0.005 0.000 2.322 201 L HA 0.723 5.063 4.340 0.000 0.000 0.281 201 L C -0.473 176.345 176.870 -0.086 0.000 1.014 201 L CA -0.493 54.313 54.840 -0.055 0.000 0.815 201 L CB 1.864 43.893 42.059 -0.051 0.000 1.247 201 L HN 0.548 nan 8.230 nan 0.000 0.421 202 V N -0.059 119.744 119.914 -0.184 0.000 3.102 202 V HA 1.128 5.248 4.120 0.000 0.000 0.312 202 V C -0.248 175.496 176.094 -0.585 0.000 1.135 202 V CA -0.372 61.719 62.300 -0.349 0.000 1.022 202 V CB 1.690 33.305 31.823 -0.347 0.000 1.056 202 V HN 0.923 nan 8.190 nan 0.000 0.436 203 G N 0.220 108.506 108.800 -0.857 0.000 2.386 203 G HA2 0.393 4.353 3.960 0.000 0.000 0.302 203 G HA3 0.393 4.353 3.960 0.000 0.000 0.302 203 G C -0.411 174.367 174.900 -0.204 0.000 1.629 203 G CA 0.095 44.863 45.100 -0.552 0.000 0.917 203 G HN 1.148 nan 8.290 nan 0.000 0.676 204 V N 0.716 120.612 119.914 -0.030 0.000 2.358 204 V HA -0.026 4.094 4.120 0.000 0.000 0.246 204 V C 1.473 177.613 176.094 0.078 0.000 1.047 204 V CA 1.762 64.142 62.300 0.134 0.000 1.035 204 V CB -0.213 31.686 31.823 0.127 0.000 0.658 204 V HN 0.691 nan 8.190 nan 0.000 0.452 205 N N 0.739 119.457 118.700 0.030 0.000 2.439 205 N HA 0.145 4.885 4.740 0.000 0.000 0.249 205 N C 1.100 176.627 175.510 0.027 0.000 1.003 205 N CA 0.641 53.710 53.050 0.033 0.000 0.942 205 N CB 1.698 40.199 38.487 0.024 0.000 1.115 205 N HN 0.210 nan 8.380 nan 0.000 0.505 206 G N 2.564 111.391 108.800 0.044 0.000 2.469 206 G HA2 -0.264 3.696 3.960 0.000 0.000 0.220 206 G HA3 -0.264 3.696 3.960 0.000 0.000 0.220 206 G C 1.163 176.093 174.900 0.050 0.000 1.136 206 G CA 1.216 46.344 45.100 0.047 0.000 0.759 206 G HN 0.600 nan 8.290 nan 0.000 0.562 207 T N 0.821 115.409 114.554 0.057 0.000 2.737 207 T HA -0.001 4.349 4.350 0.000 0.000 0.265 207 T C 2.533 177.278 174.700 0.076 0.000 1.038 207 T CA 1.340 63.488 62.100 0.081 0.000 1.144 207 T CB -0.585 68.331 68.868 0.080 0.000 0.866 207 T HN 0.352 nan 8.240 nan 0.000 0.434 208 G N 1.671 110.497 108.800 0.042 0.000 2.442 208 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 208 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 208 G C 1.632 176.522 174.900 -0.015 0.000 1.141 208 G CA 0.651 45.761 45.100 0.016 0.000 0.763 208 G HN 0.411 nan 8.290 nan 0.000 0.554 209 K N 0.103 120.492 120.400 -0.020 0.000 2.025 209 K HA -0.093 4.227 4.320 0.000 0.000 0.207 209 K C 2.987 179.561 176.600 -0.043 0.000 1.049 209 K CA 1.719 57.980 56.287 -0.044 0.000 0.933 209 K CB -0.401 32.077 32.500 -0.036 0.000 0.714 209 K HN 0.499 nan 8.250 nan 0.000 0.438 210 T N -1.368 113.187 114.554 0.001 0.000 2.867 210 T HA -0.081 4.269 4.350 0.000 0.000 0.268 210 T C 2.053 176.676 174.700 -0.128 0.000 1.057 210 T CA 1.545 63.645 62.100 -0.000 0.000 1.136 210 T CB -0.463 68.480 68.868 0.126 0.000 0.874 210 T HN 0.012 nan 8.240 nan 0.000 0.466 211 T N 2.231 116.760 114.554 -0.043 0.000 2.701 211 T HA -0.060 4.290 4.350 0.000 0.000 0.263 211 T C 2.415 176.903 174.700 -0.353 0.000 1.040 211 T CA 1.640 63.642 62.100 -0.163 0.000 1.147 211 T CB -0.580 68.362 68.868 0.123 0.000 0.865 211 T HN 0.483 nan 8.240 nan 0.000 0.426 212 S N 1.297 116.884 115.700 -0.188 0.000 2.402 212 S HA 0.013 4.483 4.470 0.000 0.000 0.229 212 S C 1.934 176.427 174.600 -0.178 0.000 1.021 212 S CA 0.528 58.627 58.200 -0.167 0.000 0.974 212 S CB -0.422 62.712 63.200 -0.110 0.000 0.800 212 S HN 0.214 nan 8.310 nan 0.000 0.484 213 L N 1.718 122.833 121.223 -0.180 0.000 2.056 213 L HA -0.020 4.320 4.340 0.000 0.000 0.207 213 L C 2.449 179.198 176.870 -0.203 0.000 1.078 213 L CA 1.649 56.407 54.840 -0.136 0.000 0.749 213 L CB -0.756 41.244 42.059 -0.098 0.000 0.901 213 L HN 0.277 nan 8.230 nan 0.000 0.433 214 A N -0.796 121.762 122.820 -0.437 0.000 1.933 214 A HA -0.231 4.089 4.320 0.000 0.000 0.218 214 A C 2.313 179.661 177.584 -0.394 0.000 1.175 214 A CA 1.923 53.628 52.037 -0.552 0.000 0.628 214 A CB -0.456 17.730 19.000 -1.356 0.000 0.814 214 A HN 0.469 nan 8.150 nan 0.000 0.444 215 K N -1.005 119.149 120.400 -0.410 0.000 2.097 215 K HA -0.021 4.300 4.320 0.000 0.000 0.205 215 K C 2.088 178.660 176.600 -0.047 0.000 1.050 215 K CA 1.308 57.473 56.287 -0.204 0.000 0.938 215 K CB -0.227 32.166 32.500 -0.180 0.000 0.718 215 K HN 0.366 nan 8.250 nan 0.000 0.442 216 M N 0.499 120.081 119.600 -0.031 0.000 2.117 216 M HA -0.111 4.369 4.480 0.000 0.000 0.262 216 M C 2.483 178.930 176.300 0.245 0.000 1.065 216 M CA 1.412 56.780 55.300 0.113 0.000 1.114 216 M CB -0.919 31.769 32.600 0.146 0.000 1.361 216 M HN 0.164 nan 8.290 nan 0.000 0.408 217 A N 0.757 123.655 122.820 0.129 0.000 1.883 217 A HA -0.222 4.098 4.320 0.000 0.000 0.217 217 A C 2.070 179.757 177.584 0.171 0.000 1.186 217 A CA 2.133 54.261 52.037 0.152 0.000 0.624 217 A CB -1.152 17.884 19.000 0.060 0.000 0.822 217 A HN 0.622 nan 8.150 nan 0.000 0.444 218 N N -1.919 116.841 118.700 0.099 0.000 2.309 218 N HA -0.181 4.559 4.740 0.000 0.000 0.182 218 N C 1.639 177.202 175.510 0.088 0.000 1.018 218 N CA 1.434 54.536 53.050 0.086 0.000 0.876 218 N CB -0.211 38.309 38.487 0.054 0.000 0.972 218 N HN 0.615 nan 8.380 nan 0.000 0.434 219 Y N 0.487 120.756 120.300 -0.052 0.000 2.163 219 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 219 Y C 1.524 177.252 175.900 -0.288 0.000 1.136 219 Y CA 1.712 59.689 58.100 -0.205 0.000 1.147 219 Y CB -0.451 37.811 38.460 -0.329 0.000 0.987 219 Y HN 0.064 nan 8.280 nan 0.000 0.509 220 Y N -0.912 119.496 120.300 0.182 0.000 2.337 220 Y HA 0.020 4.570 4.550 0.000 0.000 0.293 220 Y C 2.524 178.511 175.900 0.144 0.000 1.123 220 Y CA 0.689 58.870 58.100 0.135 0.000 1.201 220 Y CB -0.655 37.868 38.460 0.106 0.000 1.011 220 Y HN 0.192 nan 8.280 nan 0.000 0.545 221 A N 0.165 123.120 122.820 0.224 0.000 1.933 221 A HA -0.221 4.099 4.320 0.000 0.000 0.218 221 A C 1.961 179.564 177.584 0.033 0.000 1.175 221 A CA 1.857 53.976 52.037 0.137 0.000 0.628 221 A CB -0.552 18.521 19.000 0.120 0.000 0.814 221 A HN 0.383 nan 8.150 nan 0.000 0.444 222 E N -0.060 120.126 120.200 -0.024 0.000 2.153 222 E HA -0.081 4.269 4.350 0.000 0.000 0.194 222 E C 1.394 177.909 176.600 -0.142 0.000 0.988 222 E CA 0.762 57.108 56.400 -0.090 0.000 0.811 222 E CB -0.278 29.343 29.700 -0.131 0.000 0.746 222 E HN 0.633 nan 8.360 nan 0.000 0.466 223 L N -1.036 120.088 121.223 -0.164 0.000 2.645 223 L HA 0.192 4.532 4.340 0.000 0.000 0.235 223 L C 1.279 177.917 176.870 -0.386 0.000 1.150 223 L CA 0.341 55.041 54.840 -0.232 0.000 0.911 223 L CB -0.338 41.632 42.059 -0.148 0.000 1.077 223 L HN 0.342 nan 8.230 nan 0.000 0.438 224 G N -1.075 107.587 108.800 -0.230 0.000 2.148 224 G HA2 -0.326 3.634 3.960 0.000 0.000 0.254 224 G HA3 -0.326 3.634 3.960 0.000 0.000 0.254 224 G C 0.078 174.852 174.900 -0.211 0.000 0.981 224 G CA -0.153 44.814 45.100 -0.222 0.000 0.670 224 G HN 0.359 nan 8.290 nan 0.000 0.528 225 Y N -0.185 120.149 120.300 0.057 0.000 2.298 225 Y HA 0.517 5.067 4.550 0.000 0.000 0.329 225 Y C 1.103 177.057 175.900 0.089 0.000 1.293 225 Y CA -0.316 57.847 58.100 0.104 0.000 1.388 225 Y CB 0.767 39.343 38.460 0.193 0.000 1.309 225 Y HN -0.043 nan 8.280 nan 0.000 0.544 226 K N 1.869 122.432 120.400 0.271 0.000 2.264 226 K HA 0.443 4.763 4.320 0.000 0.000 0.277 226 K C -1.722 175.058 176.600 0.300 0.000 1.067 226 K CA -0.292 56.086 56.287 0.151 0.000 0.900 226 K CB 0.475 32.926 32.500 -0.081 0.000 1.124 226 K HN 0.424 nan 8.250 nan 0.000 0.469 227 V N 5.710 125.814 119.914 0.318 0.000 2.417 227 V HA 0.338 4.458 4.120 0.000 0.000 0.291 227 V C -0.538 175.694 176.094 0.230 0.000 1.024 227 V CA -1.065 61.391 62.300 0.258 0.000 0.861 227 V CB 1.337 33.273 31.823 0.187 0.000 0.985 227 V HN 0.594 nan 8.190 nan 0.000 0.436 228 L N 6.389 127.615 121.223 0.004 0.000 2.307 228 L HA 0.652 4.992 4.340 0.000 0.000 0.284 228 L C -0.496 176.294 176.870 -0.133 0.000 1.023 228 L CA 0.004 54.699 54.840 -0.241 0.000 0.810 228 L CB 1.350 42.949 42.059 -0.767 0.000 1.231 228 L HN 0.534 nan 8.230 nan 0.000 0.423 229 I N 4.760 125.280 120.570 -0.084 0.000 2.354 229 I HA 0.528 4.698 4.170 0.000 0.000 0.292 229 I C -0.017 176.060 176.117 -0.066 0.000 0.989 229 I CA -0.639 60.628 61.300 -0.055 0.000 1.188 229 I CB 1.752 39.742 38.000 -0.016 0.000 1.342 229 I HN 0.756 nan 8.210 nan 0.000 0.457 230 A N 5.467 128.248 122.820 -0.064 0.000 2.253 230 A HA 0.685 5.005 4.320 0.000 0.000 0.316 230 A C 0.409 177.973 177.584 -0.033 0.000 1.327 230 A CA -0.520 51.484 52.037 -0.055 0.000 0.917 230 A CB 0.528 19.491 19.000 -0.062 0.000 1.162 230 A HN 0.825 nan 8.150 nan 0.000 0.535 231 A N 2.846 125.650 122.820 -0.026 0.000 3.037 231 A HA 0.497 4.817 4.320 0.000 0.000 0.272 231 A C 1.116 178.678 177.584 -0.036 0.000 1.723 231 A CA 0.356 52.382 52.037 -0.018 0.000 1.413 231 A CB -0.745 18.252 19.000 -0.005 0.000 1.112 231 A HN 1.614 nan 8.150 nan 0.000 0.606 232 A N 0.948 123.745 122.820 -0.039 0.000 2.379 232 A HA 0.230 4.550 4.320 0.000 0.000 0.236 232 A C 0.753 178.292 177.584 -0.075 0.000 1.272 232 A CA 0.171 52.172 52.037 -0.060 0.000 0.886 232 A CB -0.085 18.891 19.000 -0.039 0.000 0.962 232 A HN 0.507 nan 8.150 nan 0.000 0.504 233 D N 0.870 121.240 120.400 -0.050 0.000 3.057 233 D HA 0.073 4.713 4.640 0.000 0.000 0.246 233 D C 1.583 177.835 176.300 -0.080 0.000 1.238 233 D CA 0.751 54.731 54.000 -0.033 0.000 0.949 233 D CB -0.042 40.768 40.800 0.016 0.000 1.086 233 D HN 0.352 nan 8.370 nan 0.000 0.487 234 T N -2.336 112.083 114.554 -0.225 0.000 3.072 234 T HA -0.060 4.290 4.350 0.000 0.000 0.266 234 T C 1.421 175.947 174.700 -0.290 0.000 1.127 234 T CA 0.484 62.407 62.100 -0.295 0.000 1.107 234 T CB -0.503 68.100 68.868 -0.440 0.000 0.910 234 T HN 0.236 nan 8.240 nan 0.000 0.513 235 F N 1.069 121.033 119.950 0.023 0.000 2.660 235 F HA 0.403 4.930 4.527 0.000 0.000 0.302 235 F C 1.278 177.092 175.800 0.023 0.000 1.103 235 F CA -0.950 57.063 58.000 0.021 0.000 1.340 235 F CB 0.265 39.276 39.000 0.018 0.000 1.048 235 F HN -0.020 nan 8.300 nan 0.000 0.551 236 R N 1.662 122.245 120.500 0.138 0.000 2.287 236 R HA 0.579 4.920 4.340 0.000 0.000 0.316 236 R C -0.263 176.080 176.300 0.072 0.000 1.050 236 R CA -0.557 55.605 56.100 0.104 0.000 0.983 236 R CB 0.564 30.917 30.300 0.088 0.000 1.140 236 R HN 0.091 nan 8.270 nan 0.000 0.528 237 A N 2.544 125.408 122.820 0.073 0.000 2.580 237 A HA 0.306 4.626 4.320 0.000 0.000 0.244 237 A C 1.379 178.991 177.584 0.046 0.000 1.045 237 A CA 1.206 53.276 52.037 0.055 0.000 0.761 237 A CB -0.312 18.719 19.000 0.051 0.000 0.962 237 A HN 1.203 nan 8.150 nan 0.000 0.512 238 G N 1.208 110.032 108.800 0.039 0.000 2.234 238 G HA2 -0.044 3.916 3.960 0.000 0.000 0.235 238 G HA3 -0.044 3.916 3.960 0.000 0.000 0.235 238 G C 1.350 176.277 174.900 0.045 0.000 0.997 238 G CA 1.106 46.228 45.100 0.037 0.000 0.623 238 G HN 2.005 nan 8.290 nan 0.000 0.514 239 A N -0.034 122.815 122.820 0.048 0.000 1.908 239 A HA 0.101 4.421 4.320 0.000 0.000 0.218 239 A C 2.430 180.048 177.584 0.057 0.000 1.181 239 A CA 3.011 55.082 52.037 0.055 0.000 0.627 239 A CB -0.934 18.092 19.000 0.043 0.000 0.818 239 A HN 0.850 nan 8.150 nan 0.000 0.445 240 T N -0.318 114.260 114.554 0.039 0.000 2.812 240 T HA -0.104 4.246 4.350 0.000 0.000 0.264 240 T C 2.079 176.810 174.700 0.051 0.000 1.042 240 T CA 1.698 63.820 62.100 0.036 0.000 1.140 240 T CB -0.242 68.635 68.868 0.016 0.000 0.870 240 T HN 0.518 nan 8.240 nan 0.000 0.445 241 Q N 1.388 121.214 119.800 0.043 0.000 2.079 241 Q HA -0.018 4.322 4.340 0.000 0.000 0.200 241 Q C 2.401 178.430 176.000 0.048 0.000 0.974 241 Q CA 1.331 57.155 55.803 0.036 0.000 0.840 241 Q CB -0.410 28.342 28.738 0.022 0.000 0.898 241 Q HN 0.578 nan 8.270 nan 0.000 0.430 242 Q N -0.185 119.658 119.800 0.073 0.000 2.096 242 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 242 Q C 2.016 178.165 176.000 0.249 0.000 0.982 242 Q CA 1.110 56.983 55.803 0.116 0.000 0.850 242 Q CB -0.175 28.660 28.738 0.162 0.000 0.901 242 Q HN 0.362 nan 8.270 nan 0.000 0.422 243 L N 0.331 121.695 121.223 0.234 0.000 2.156 243 L HA -0.160 4.180 4.340 0.000 0.000 0.208 243 L C 2.155 179.150 176.870 0.208 0.000 1.095 243 L CA 0.888 55.886 54.840 0.263 0.000 0.770 243 L CB -0.246 41.894 42.059 0.136 0.000 0.914 243 L HN 0.264 nan 8.230 nan 0.000 0.439 244 E N -0.171 120.103 120.200 0.124 0.000 2.051 244 E HA -0.221 4.129 4.350 0.000 0.000 0.192 244 E C 2.115 178.762 176.600 0.078 0.000 0.991 244 E CA 1.121 57.572 56.400 0.084 0.000 0.799 244 E CB 0.085 29.814 29.700 0.048 0.000 0.748 244 E HN 0.379 nan 8.360 nan 0.000 0.449 245 E N -0.027 120.197 120.200 0.040 0.000 2.072 245 E HA -0.181 4.169 4.350 0.000 0.000 0.191 245 E C 1.775 178.357 176.600 -0.030 0.000 0.985 245 E CA 0.813 57.189 56.400 -0.041 0.000 0.801 245 E CB -0.415 29.202 29.700 -0.138 0.000 0.750 245 E HN 0.407 nan 8.360 nan 0.000 0.452 246 W N 1.199 122.509 121.300 0.017 0.000 2.317 246 W HA -0.206 4.454 4.660 0.000 0.000 0.318 246 W C 2.241 178.775 176.519 0.025 0.000 1.227 246 W CA 0.529 57.887 57.345 0.021 0.000 1.269 246 W CB -0.364 29.110 29.460 0.025 0.000 1.155 246 W HN 0.031 nan 8.180 nan 0.000 0.484 247 I N 0.499 121.234 120.570 0.275 0.000 2.091 247 I HA -0.324 3.846 4.170 0.000 0.000 0.239 247 I C 2.300 178.488 176.117 0.118 0.000 1.061 247 I CA 1.809 63.210 61.300 0.169 0.000 1.317 247 I CB -1.722 36.352 38.000 0.122 0.000 1.031 247 I HN -0.009 nan 8.210 nan 0.000 0.401 248 K N 1.127 121.578 120.400 0.084 0.000 2.034 248 K HA -0.211 4.109 4.320 0.000 0.000 0.214 248 K C 1.707 178.331 176.600 0.039 0.000 1.051 248 K CA 2.669 58.984 56.287 0.047 0.000 0.931 248 K CB -0.377 32.135 32.500 0.021 0.000 0.715 248 K HN 0.533 nan 8.250 nan 0.000 0.446 249 T N -4.114 110.459 114.554 0.030 0.000 3.043 249 T HA 0.358 4.708 4.350 0.000 0.000 0.272 249 T C 1.238 175.961 174.700 0.038 0.000 0.990 249 T CA -0.476 61.631 62.100 0.012 0.000 0.897 249 T CB 0.325 69.170 68.868 -0.038 0.000 1.111 249 T HN 0.082 nan 8.240 nan 0.000 0.529 250 R N -0.321 120.243 120.500 0.106 0.000 2.582 250 R HA 0.516 4.856 4.340 0.000 0.000 0.285 250 R C -0.370 176.050 176.300 0.201 0.000 0.940 250 R CA -0.039 56.160 56.100 0.164 0.000 1.072 250 R CB 0.692 31.132 30.300 0.233 0.000 1.527 250 R HN 0.289 nan 8.270 nan 0.000 0.538 251 L N 1.229 122.563 121.223 0.185 0.000 2.331 251 L HA 0.367 4.707 4.340 0.000 0.000 0.275 251 L C -0.014 176.918 176.870 0.105 0.000 1.022 251 L CA -0.932 53.999 54.840 0.152 0.000 0.812 251 L CB 1.658 43.814 42.059 0.162 0.000 1.257 251 L HN 0.208 nan 8.230 nan 0.000 0.435 252 N N 1.873 120.624 118.700 0.086 0.000 2.407 252 N HA -0.068 4.672 4.740 0.000 0.000 0.250 252 N C 0.206 175.759 175.510 0.071 0.000 1.236 252 N CA -0.490 52.599 53.050 0.066 0.000 0.879 252 N CB 0.627 39.145 38.487 0.052 0.000 1.088 252 N HN 0.630 nan 8.380 nan 0.000 0.450 253 N N 2.853 121.587 118.700 0.057 0.000 2.666 253 N HA -0.108 4.632 4.740 0.000 0.000 0.194 253 N C 0.354 175.901 175.510 0.062 0.000 1.220 253 N CA 0.643 53.727 53.050 0.058 0.000 0.928 253 N CB 0.041 38.554 38.487 0.043 0.000 0.997 253 N HN 0.630 nan 8.380 nan 0.000 0.447 254 K N 0.406 120.846 120.400 0.066 0.000 2.487 254 K HA 0.114 4.434 4.320 0.000 0.000 0.192 254 K C -0.187 176.491 176.600 0.129 0.000 1.027 254 K CA 0.094 56.428 56.287 0.079 0.000 1.054 254 K CB 0.516 33.056 32.500 0.067 0.000 0.824 254 K HN -0.053 nan 8.250 nan 0.000 0.510 255 V N 2.290 122.279 119.914 0.125 0.000 2.370 255 V HA 0.186 4.306 4.120 0.000 0.000 0.283 255 V C -0.314 175.859 176.094 0.131 0.000 1.023 255 V CA -0.843 61.540 62.300 0.138 0.000 0.857 255 V CB 1.400 33.292 31.823 0.115 0.000 0.985 255 V HN 0.068 nan 8.190 nan 0.000 0.443 256 D N 3.315 123.804 120.400 0.148 0.000 2.449 256 D HA 0.692 5.332 4.640 0.000 0.000 0.250 256 D C -0.901 175.422 176.300 0.038 0.000 1.050 256 D CA -0.485 53.578 54.000 0.106 0.000 1.024 256 D CB 3.004 43.896 40.800 0.155 0.000 1.218 256 D HN 0.369 nan 8.370 nan 0.000 0.566 257 L N 0.443 121.680 121.223 0.023 0.000 2.410 257 L HA 0.426 4.766 4.340 0.000 0.000 0.270 257 L C -1.537 175.322 176.870 -0.018 0.000 0.983 257 L CA -0.613 54.228 54.840 0.002 0.000 0.822 257 L CB 1.976 44.054 42.059 0.031 0.000 1.285 257 L HN 0.122 nan 8.230 nan 0.000 0.409 258 V N 5.210 125.098 119.914 -0.043 0.000 2.459 258 V HA 0.635 4.755 4.120 0.000 0.000 0.295 258 V C -0.275 175.804 176.094 -0.026 0.000 1.029 258 V CA -0.585 61.691 62.300 -0.040 0.000 0.874 258 V CB 1.559 33.341 31.823 -0.069 0.000 0.985 258 V HN 0.880 nan 8.190 nan 0.000 0.438 259 K N 3.471 123.863 120.400 -0.015 0.000 2.433 259 K HA 0.927 5.247 4.320 0.000 0.000 0.252 259 K C -0.350 176.240 176.600 -0.017 0.000 1.015 259 K CA -0.835 55.443 56.287 -0.015 0.000 0.860 259 K CB 2.153 34.650 32.500 -0.004 0.000 1.359 259 K HN 0.603 nan 8.250 nan 0.000 0.452 260 A N 0.979 123.782 122.820 -0.028 0.000 2.429 260 A HA 0.191 4.511 4.320 0.000 0.000 0.242 260 A C -0.287 177.288 177.584 -0.015 0.000 1.088 260 A CA 0.064 52.082 52.037 -0.031 0.000 0.784 260 A CB -0.565 18.401 19.000 -0.058 0.000 1.038 260 A HN 0.929 nan 8.150 nan 0.000 0.501 261 N N -0.891 117.803 118.700 -0.011 0.000 2.966 261 N HA 0.465 5.205 4.740 0.000 0.000 0.314 261 N C 0.364 175.874 175.510 -0.001 0.000 1.397 261 N CA -0.573 52.476 53.050 -0.002 0.000 0.776 261 N CB 0.817 39.306 38.487 0.003 0.000 1.576 261 N HN 0.488 nan 8.380 nan 0.000 0.592 262 K N -0.178 120.224 120.400 0.005 0.000 2.000 262 K HA -0.049 4.271 4.320 0.000 0.000 0.218 262 K C 1.416 178.021 176.600 0.009 0.000 1.053 262 K CA 2.002 58.294 56.287 0.008 0.000 0.946 262 K CB -0.720 31.785 32.500 0.009 0.000 0.723 262 K HN 0.601 nan 8.250 nan 0.000 0.446 263 L N -0.142 121.085 121.223 0.007 0.000 2.376 263 L HA -0.018 4.323 4.340 0.000 0.000 0.219 263 L C 0.599 177.472 176.870 0.005 0.000 1.133 263 L CA 0.273 55.117 54.840 0.007 0.000 0.816 263 L CB -0.229 41.832 42.059 0.004 0.000 0.933 263 L HN 0.207 nan 8.230 nan 0.000 0.449 264 N N 0.158 118.859 118.700 0.000 0.000 2.621 264 N HA 0.354 5.094 4.740 0.000 0.000 0.271 264 N C -0.742 174.754 175.510 -0.024 0.000 1.181 264 N CA 0.033 53.078 53.050 -0.007 0.000 0.805 264 N CB 1.758 40.239 38.487 -0.010 0.000 1.351 264 N HN -0.026 nan 8.380 nan 0.000 0.539 265 A N 2.123 124.924 122.820 -0.032 0.000 2.827 265 A HA 0.190 4.510 4.320 0.000 0.000 0.300 265 A C 0.027 177.494 177.584 -0.195 0.000 1.237 265 A CA -0.455 51.523 52.037 -0.098 0.000 0.964 265 A CB -0.209 18.744 19.000 -0.077 0.000 1.143 265 A HN 0.467 nan 8.150 nan 0.000 0.554 266 D N 0.255 120.587 120.400 -0.113 0.000 2.277 266 D HA 0.340 4.980 4.640 0.000 0.000 0.249 266 D C -1.623 174.589 176.300 -0.146 0.000 1.134 266 D CA -1.930 52.006 54.000 -0.106 0.000 0.863 266 D CB 1.468 42.270 40.800 0.002 0.000 1.143 266 D HN -0.008 nan 8.370 nan 0.000 0.458 267 P HA -0.231 nan 4.420 nan 0.000 0.217 267 P C 0.961 178.237 177.300 -0.040 0.000 1.158 267 P CA 2.363 65.385 63.100 -0.130 0.000 0.887 267 P CB 0.081 31.727 31.700 -0.090 0.000 0.792 268 A N -0.884 121.933 122.820 -0.005 0.000 1.933 268 A HA -0.185 4.135 4.320 0.000 0.000 0.218 268 A C 2.284 179.904 177.584 0.060 0.000 1.175 268 A CA 2.216 54.272 52.037 0.031 0.000 0.628 268 A CB -1.491 17.527 19.000 0.031 0.000 0.814 268 A HN 0.184 nan 8.150 nan 0.000 0.444 269 S N -0.261 115.455 115.700 0.026 0.000 2.399 269 S HA -0.111 4.359 4.470 0.000 0.000 0.231 269 S C 1.806 176.455 174.600 0.082 0.000 1.022 269 S CA 1.369 59.600 58.200 0.052 0.000 0.983 269 S CB -0.445 62.755 63.200 -0.000 0.000 0.803 269 S HN 0.370 nan 8.310 nan 0.000 0.480 270 V N 1.385 121.314 119.914 0.024 0.000 2.358 270 V HA -0.103 4.017 4.120 0.000 0.000 0.246 270 V C 2.334 178.437 176.094 0.016 0.000 1.047 270 V CA 1.237 63.541 62.300 0.007 0.000 1.035 270 V CB -0.784 31.020 31.823 -0.032 0.000 0.658 270 V HN 0.342 nan 8.190 nan 0.000 0.452 271 V N -0.538 119.392 119.914 0.026 0.000 2.307 271 V HA -0.257 3.863 4.120 0.000 0.000 0.245 271 V C 2.178 178.289 176.094 0.028 0.000 1.045 271 V CA 2.351 64.659 62.300 0.013 0.000 1.024 271 V CB -0.738 31.096 31.823 0.017 0.000 0.651 271 V HN 0.534 nan 8.190 nan 0.000 0.449 272 F N 1.705 121.632 119.950 -0.039 0.000 2.065 272 F HA -0.278 4.249 4.527 0.000 0.000 0.298 272 F C 2.182 177.960 175.800 -0.036 0.000 1.112 272 F CA 2.395 60.375 58.000 -0.033 0.000 1.212 272 F CB -0.366 38.619 39.000 -0.025 0.000 0.975 272 F HN 0.231 nan 8.300 nan 0.000 0.476 273 D N 0.169 120.630 120.400 0.102 0.000 2.178 273 D HA -0.121 4.519 4.640 0.000 0.000 0.201 273 D C 2.294 178.532 176.300 -0.103 0.000 0.980 273 D CA 1.302 55.303 54.000 0.002 0.000 0.842 273 D CB -0.624 40.210 40.800 0.057 0.000 0.948 273 D HN 0.397 nan 8.370 nan 0.000 0.472 274 A N 0.723 123.481 122.820 -0.104 0.000 1.873 274 A HA -0.113 4.207 4.320 0.000 0.000 0.215 274 A C 2.181 179.651 177.584 -0.190 0.000 1.186 274 A CA 0.693 52.642 52.037 -0.146 0.000 0.616 274 A CB -0.441 18.486 19.000 -0.122 0.000 0.823 274 A HN 0.105 nan 8.150 nan 0.000 0.442 275 I N 0.021 120.470 120.570 -0.201 0.000 2.202 275 I HA -0.199 3.971 4.170 0.000 0.000 0.242 275 I C 2.432 178.412 176.117 -0.230 0.000 1.091 275 I CA 1.790 62.964 61.300 -0.209 0.000 1.368 275 I CB -0.937 36.927 38.000 -0.227 0.000 1.058 275 I HN 0.452 nan 8.210 nan 0.000 0.410 276 K N 1.311 121.516 120.400 -0.325 0.000 2.009 276 K HA -0.263 4.057 4.320 0.000 0.000 0.210 276 K C 2.194 178.707 176.600 -0.144 0.000 1.049 276 K CA 1.872 57.990 56.287 -0.281 0.000 0.929 276 K CB -0.142 32.139 32.500 -0.366 0.000 0.714 276 K HN 0.109 nan 8.250 nan 0.000 0.440 277 K N -0.187 120.138 120.400 -0.125 0.000 2.211 277 K HA -0.092 4.228 4.320 0.000 0.000 0.203 277 K C 1.816 178.405 176.600 -0.019 0.000 1.050 277 K CA 0.991 57.243 56.287 -0.058 0.000 0.945 277 K CB -0.033 32.421 32.500 -0.078 0.000 0.732 277 K HN 0.247 nan 8.250 nan 0.000 0.451 278 A N 1.533 124.291 122.820 -0.104 0.000 1.872 278 A HA -0.093 4.227 4.320 0.000 0.000 0.214 278 A C 1.905 179.557 177.584 0.115 0.000 1.187 278 A CA 0.981 52.995 52.037 -0.039 0.000 0.614 278 A CB -0.264 18.642 19.000 -0.156 0.000 0.826 278 A HN 0.119 nan 8.150 nan 0.000 0.442 279 K N -0.105 120.301 120.400 0.011 0.000 1.977 279 K HA -0.195 4.125 4.320 0.000 0.000 0.218 279 K C 1.901 178.519 176.600 0.030 0.000 1.051 279 K CA 1.969 58.260 56.287 0.006 0.000 0.953 279 K CB -0.564 31.913 32.500 -0.039 0.000 0.727 279 K HN 0.418 nan 8.250 nan 0.000 0.445 280 E N 0.904 121.116 120.200 0.021 0.000 2.097 280 E HA -0.185 4.165 4.350 0.000 0.000 0.196 280 E C 1.619 178.245 176.600 0.043 0.000 1.000 280 E CA 1.421 57.835 56.400 0.023 0.000 0.804 280 E CB -0.059 29.650 29.700 0.015 0.000 0.740 280 E HN 0.335 nan 8.360 nan 0.000 0.454 281 Q N -0.088 119.774 119.800 0.103 0.000 2.220 281 Q HA 0.156 4.497 4.340 0.000 0.000 0.205 281 Q C -0.707 175.264 176.000 -0.048 0.000 0.865 281 Q CA -0.246 55.593 55.803 0.060 0.000 0.960 281 Q CB 0.393 29.225 28.738 0.157 0.000 1.097 281 Q HN 0.178 nan 8.270 nan 0.000 0.493 282 N N 0.641 119.354 118.700 0.023 0.000 2.696 282 N HA -0.216 4.524 4.740 0.000 0.000 0.256 282 N C -1.514 173.972 175.510 -0.039 0.000 1.031 282 N CA 0.900 53.944 53.050 -0.011 0.000 0.730 282 N CB -1.169 37.293 38.487 -0.042 0.000 0.894 282 N HN 0.318 nan 8.380 nan 0.000 0.544 283 Y N 0.315 120.599 120.300 -0.027 0.000 2.301 283 Y HA 0.137 4.688 4.550 0.000 0.000 0.325 283 Y C 1.837 177.711 175.900 -0.044 0.000 1.203 283 Y CA -0.355 57.733 58.100 -0.021 0.000 1.255 283 Y CB 0.709 39.147 38.460 -0.036 0.000 1.232 283 Y HN 0.060 nan 8.280 nan 0.000 0.501 284 D N 1.578 122.060 120.400 0.136 0.000 2.289 284 D HA 0.029 4.669 4.640 0.000 0.000 0.207 284 D C -0.468 175.729 176.300 -0.172 0.000 0.966 284 D CA 0.951 54.955 54.000 0.006 0.000 0.868 284 D CB 0.584 41.485 40.800 0.168 0.000 0.943 284 D HN 0.195 nan 8.370 nan 0.000 0.514 285 L N 0.884 122.061 121.223 -0.077 0.000 2.588 285 L HA 0.311 4.651 4.340 0.000 0.000 0.263 285 L C -2.055 174.716 176.870 -0.165 0.000 0.935 285 L CA -0.901 53.791 54.840 -0.246 0.000 0.891 285 L CB 2.125 44.035 42.059 -0.249 0.000 1.318 285 L HN -0.252 nan 8.230 nan 0.000 0.409 286 L N 5.806 126.893 121.223 -0.228 0.000 2.287 286 L HA 0.631 4.972 4.340 0.000 0.000 0.287 286 L C -1.536 175.239 176.870 -0.157 0.000 1.022 286 L CA -0.182 54.548 54.840 -0.184 0.000 0.814 286 L CB 1.248 43.206 42.059 -0.169 0.000 1.217 286 L HN 0.620 nan 8.230 nan 0.000 0.420 287 L N 6.782 127.947 121.223 -0.097 0.000 2.265 287 L HA 0.480 4.820 4.340 0.000 0.000 0.289 287 L C -0.419 176.437 176.870 -0.022 0.000 1.033 287 L CA -0.288 54.537 54.840 -0.025 0.000 0.814 287 L CB 1.247 43.311 42.059 0.009 0.000 1.203 287 L HN 0.572 nan 8.230 nan 0.000 0.423 288 I N 2.850 123.419 120.570 -0.001 0.000 2.312 288 I HA 0.135 4.306 4.170 0.000 0.000 0.290 288 I C -0.037 176.078 176.117 -0.002 0.000 1.008 288 I CA -0.411 60.882 61.300 -0.010 0.000 1.226 288 I CB 1.402 39.397 38.000 -0.009 0.000 1.371 288 I HN 0.484 nan 8.210 nan 0.000 0.468 289 D N 6.256 126.650 120.400 -0.009 0.000 2.344 289 D HA 0.080 4.720 4.640 0.000 0.000 0.253 289 D C 0.226 176.528 176.300 0.002 0.000 1.255 289 D CA -0.051 53.946 54.000 -0.006 0.000 0.894 289 D CB 0.729 41.526 40.800 -0.004 0.000 1.067 289 D HN 0.570 nan 8.370 nan 0.000 0.492 290 T N 0.556 115.118 114.554 0.014 0.000 2.849 290 T HA 0.668 5.018 4.350 0.000 0.000 0.284 290 T C 0.329 175.062 174.700 0.055 0.000 1.004 290 T CA -0.939 61.182 62.100 0.035 0.000 1.021 290 T CB 1.552 70.454 68.868 0.056 0.000 1.013 290 T HN 0.307 nan 8.240 nan 0.000 0.527 291 A N 0.293 123.153 122.820 0.067 0.000 2.281 291 A HA 0.946 5.266 4.320 0.000 0.000 0.329 291 A C 0.702 178.369 177.584 0.138 0.000 1.122 291 A CA -0.216 51.880 52.037 0.097 0.000 0.850 291 A CB 0.364 19.410 19.000 0.078 0.000 1.207 291 A HN 2.284 nan 8.150 nan 0.000 0.495 292 G N 0.196 109.093 108.800 0.161 0.000 2.576 292 G HA2 0.304 4.264 3.960 0.000 0.000 0.686 292 G HA3 0.304 4.264 3.960 0.000 0.000 0.686 292 G C -1.182 173.794 174.900 0.126 0.000 1.242 292 G CA -0.997 44.180 45.100 0.128 0.000 0.819 292 G HN 0.856 nan 8.290 nan 0.000 0.655 293 R N 0.627 121.161 120.500 0.058 0.000 2.854 293 R HA 0.623 4.963 4.340 0.000 0.000 0.271 293 R C 0.960 177.211 176.300 -0.082 0.000 0.994 293 R CA -1.148 54.977 56.100 0.041 0.000 0.945 293 R CB 1.096 31.419 30.300 0.038 0.000 1.194 293 R HN 0.434 nan 8.270 nan 0.000 0.476 294 L N 1.895 123.045 121.223 -0.122 0.000 2.141 294 L HA -0.109 4.232 4.340 0.000 0.000 0.209 294 L C 1.747 178.548 176.870 -0.116 0.000 1.094 294 L CA 1.683 56.394 54.840 -0.215 0.000 0.763 294 L CB -0.577 41.382 42.059 -0.168 0.000 0.908 294 L HN 0.526 nan 8.230 nan 0.000 0.437 295 Q N -0.562 119.202 119.800 -0.059 0.000 2.290 295 Q HA -0.190 4.150 4.340 0.000 0.000 0.211 295 Q C 0.644 176.613 176.000 -0.053 0.000 0.991 295 Q CA 1.334 57.111 55.803 -0.044 0.000 0.893 295 Q CB -0.415 28.309 28.738 -0.023 0.000 0.913 295 Q HN 0.375 nan 8.270 nan 0.000 0.428 296 N N -0.403 118.258 118.700 -0.065 0.000 2.690 296 N HA 0.087 4.827 4.740 0.000 0.000 0.255 296 N C -0.268 175.196 175.510 -0.078 0.000 1.195 296 N CA -0.152 52.861 53.050 -0.062 0.000 0.790 296 N CB 0.490 38.948 38.487 -0.050 0.000 1.216 296 N HN -0.134 nan 8.380 nan 0.000 0.528 297 K N 0.302 120.648 120.400 -0.091 0.000 2.097 297 K HA -0.042 4.278 4.320 0.000 0.000 0.206 297 K C 0.910 177.461 176.600 -0.080 0.000 1.049 297 K CA 1.358 57.577 56.287 -0.113 0.000 0.933 297 K CB -0.057 32.377 32.500 -0.110 0.000 0.717 297 K HN 0.406 nan 8.250 nan 0.000 0.442 298 T N 1.656 116.175 114.554 -0.058 0.000 2.821 298 T HA -0.138 4.212 4.350 0.000 0.000 0.267 298 T C 1.741 176.422 174.700 -0.032 0.000 1.046 298 T CA 1.689 63.765 62.100 -0.041 0.000 1.139 298 T CB -0.324 68.523 68.868 -0.034 0.000 0.871 298 T HN 0.403 nan 8.240 nan 0.000 0.454 299 N N 1.419 120.100 118.700 -0.033 0.000 2.084 299 N HA -0.102 4.638 4.740 0.000 0.000 0.190 299 N C 1.854 177.363 175.510 -0.002 0.000 1.030 299 N CA 1.003 54.044 53.050 -0.016 0.000 0.849 299 N CB -0.703 37.772 38.487 -0.020 0.000 1.012 299 N HN 0.162 nan 8.380 nan 0.000 0.423 300 L N 0.457 121.666 121.223 -0.023 0.000 2.021 300 L HA -0.093 4.247 4.340 0.000 0.000 0.215 300 L C 2.249 179.115 176.870 -0.007 0.000 1.074 300 L CA 1.847 56.674 54.840 -0.020 0.000 0.760 300 L CB -0.863 41.131 42.059 -0.108 0.000 0.889 300 L HN 0.417 nan 8.230 nan 0.000 0.433 301 M N -1.611 117.973 119.600 -0.026 0.000 2.175 301 M HA -0.151 4.329 4.480 0.000 0.000 0.264 301 M C 2.184 178.486 176.300 0.002 0.000 1.063 301 M CA 1.540 56.832 55.300 -0.013 0.000 1.119 301 M CB -0.405 32.180 32.600 -0.024 0.000 1.377 301 M HN 0.455 nan 8.290 nan 0.000 0.415 302 A N 0.234 123.056 122.820 0.003 0.000 1.855 302 A HA -0.138 4.182 4.320 0.000 0.000 0.215 302 A C 2.002 179.602 177.584 0.027 0.000 1.191 302 A CA 1.390 53.434 52.037 0.012 0.000 0.613 302 A CB -0.507 18.498 19.000 0.009 0.000 0.829 302 A HN 0.353 nan 8.150 nan 0.000 0.442 303 E N 0.226 120.450 120.200 0.041 0.000 2.051 303 E HA -0.162 4.188 4.350 0.000 0.000 0.192 303 E C 2.079 178.707 176.600 0.047 0.000 0.991 303 E CA 1.142 57.577 56.400 0.058 0.000 0.799 303 E CB -0.537 29.215 29.700 0.087 0.000 0.748 303 E HN 0.671 nan 8.360 nan 0.000 0.449 304 L N 0.758 122.007 121.223 0.044 0.000 2.083 304 L HA -0.182 4.158 4.340 0.000 0.000 0.209 304 L C 2.571 179.455 176.870 0.024 0.000 1.083 304 L CA 1.092 55.956 54.840 0.039 0.000 0.752 304 L CB -0.337 41.751 42.059 0.048 0.000 0.899 304 L HN 0.059 nan 8.230 nan 0.000 0.433 305 E N 0.777 120.989 120.200 0.019 0.000 2.072 305 E HA -0.199 4.151 4.350 0.000 0.000 0.191 305 E C 2.097 178.706 176.600 0.015 0.000 0.985 305 E CA 1.404 57.811 56.400 0.012 0.000 0.801 305 E CB 0.017 29.722 29.700 0.007 0.000 0.750 305 E HN 0.188 nan 8.360 nan 0.000 0.452 306 K N -0.366 120.047 120.400 0.021 0.000 2.020 306 K HA -0.182 4.138 4.320 0.000 0.000 0.212 306 K C 2.270 178.888 176.600 0.030 0.000 1.050 306 K CA 2.114 58.417 56.287 0.026 0.000 0.929 306 K CB -0.247 32.271 32.500 0.031 0.000 0.714 306 K HN 0.243 nan 8.250 nan 0.000 0.443 307 M N 0.702 120.319 119.600 0.028 0.000 2.149 307 M HA -0.205 4.275 4.480 0.000 0.000 0.261 307 M C 1.747 178.054 176.300 0.011 0.000 1.064 307 M CA 1.322 56.636 55.300 0.024 0.000 1.102 307 M CB -0.506 32.105 32.600 0.019 0.000 1.369 307 M HN 0.151 nan 8.290 nan 0.000 0.408 308 N N 0.938 119.641 118.700 0.005 0.000 2.025 308 N HA -0.132 4.608 4.740 0.000 0.000 0.194 308 N C 1.557 177.064 175.510 -0.006 0.000 1.044 308 N CA 1.386 54.430 53.050 -0.009 0.000 0.851 308 N CB -0.449 38.033 38.487 -0.008 0.000 1.036 308 N HN 0.355 nan 8.380 nan 0.000 0.422 309 K N 0.719 121.123 120.400 0.007 0.000 2.034 309 K HA -0.133 4.187 4.320 0.000 0.000 0.214 309 K C 2.194 178.810 176.600 0.026 0.000 1.051 309 K CA 1.215 57.510 56.287 0.014 0.000 0.931 309 K CB -0.378 32.134 32.500 0.020 0.000 0.715 309 K HN 0.161 nan 8.250 nan 0.000 0.446 310 I N 1.280 121.877 120.570 0.045 0.000 2.163 310 I HA -0.308 3.862 4.170 0.000 0.000 0.243 310 I C 2.405 178.533 176.117 0.020 0.000 1.085 310 I CA 1.450 62.796 61.300 0.077 0.000 1.347 310 I CB -0.423 37.650 38.000 0.122 0.000 1.044 310 I HN 0.270 nan 8.210 nan 0.000 0.408 311 I N -1.521 119.042 120.570 -0.013 0.000 2.500 311 I HA -0.208 3.962 4.170 0.000 0.000 0.252 311 I C 2.276 178.360 176.117 -0.056 0.000 1.142 311 I CA 1.204 62.474 61.300 -0.051 0.000 1.451 311 I CB -0.522 37.434 38.000 -0.072 0.000 1.093 311 I HN 0.240 nan 8.210 nan 0.000 0.430 312 Q N 0.732 120.508 119.800 -0.040 0.000 2.083 312 Q HA -0.131 4.210 4.340 0.000 0.000 0.198 312 Q C 2.178 178.166 176.000 -0.021 0.000 0.969 312 Q CA 1.092 56.872 55.803 -0.038 0.000 0.838 312 Q CB -0.149 28.571 28.738 -0.030 0.000 0.900 312 Q HN 0.472 nan 8.270 nan 0.000 0.436 313 Q N -0.287 119.510 119.800 -0.005 0.000 2.404 313 Q HA -0.168 4.172 4.340 0.000 0.000 0.214 313 Q C 1.372 177.366 176.000 -0.010 0.000 0.992 313 Q CA 1.143 56.949 55.803 0.005 0.000 0.899 313 Q CB 0.170 28.929 28.738 0.035 0.000 0.921 313 Q HN 0.278 nan 8.270 nan 0.000 0.453 314 V N -1.829 118.067 119.914 -0.030 0.000 3.497 314 V HA 0.195 4.315 4.120 0.000 0.000 0.272 314 V C 0.068 176.141 176.094 -0.035 0.000 1.474 314 V CA 0.027 62.301 62.300 -0.043 0.000 1.025 314 V CB 1.085 32.862 31.823 -0.077 0.000 0.820 314 V HN 0.091 nan 8.190 nan 0.000 0.437 315 E N 0.054 120.233 120.200 -0.034 0.000 2.454 315 E HA 0.222 4.572 4.350 0.000 0.000 0.315 315 E C 0.139 176.720 176.600 -0.032 0.000 0.907 315 E CA -0.143 56.246 56.400 -0.020 0.000 0.797 315 E CB 1.532 31.231 29.700 -0.002 0.000 1.396 315 E HN 0.028 nan 8.360 nan 0.000 0.389 316 K N 0.854 121.247 120.400 -0.012 0.000 2.288 316 K HA -0.042 4.278 4.320 0.000 0.000 0.201 316 K C 1.500 178.085 176.600 -0.025 0.000 1.048 316 K CA 1.397 57.674 56.287 -0.017 0.000 0.956 316 K CB 0.203 32.701 32.500 -0.004 0.000 0.746 316 K HN 0.340 nan 8.250 nan 0.000 0.461 317 S N -0.763 114.931 115.700 -0.010 0.000 2.577 317 S HA 0.260 4.730 4.470 0.000 0.000 0.219 317 S C 0.251 174.772 174.600 -0.131 0.000 0.962 317 S CA -0.481 57.725 58.200 0.009 0.000 0.921 317 S CB 0.434 63.697 63.200 0.105 0.000 0.789 317 S HN 0.210 nan 8.310 nan 0.000 0.497 318 A N 2.767 125.406 122.820 -0.301 0.000 2.306 318 A HA 0.777 5.097 4.320 0.000 0.000 0.330 318 A C -2.677 174.762 177.584 -0.241 0.000 1.146 318 A CA -2.217 49.492 52.037 -0.547 0.000 0.827 318 A CB 0.462 19.125 19.000 -0.561 0.000 1.178 318 A HN 0.388 nan 8.150 nan 0.000 0.490 319 P HA 0.112 nan 4.420 nan 0.000 0.271 319 P C -0.110 177.066 177.300 -0.207 0.000 1.216 319 P CA 0.166 63.145 63.100 -0.201 0.000 0.776 319 P CB 0.506 32.168 31.700 -0.064 0.000 0.881 320 H N 0.498 119.633 119.070 0.108 0.000 2.415 320 H HA 0.145 4.701 4.556 0.000 0.000 0.297 320 H C 0.431 175.772 175.328 0.022 0.000 1.048 320 H CA 1.089 57.204 56.048 0.111 0.000 1.365 320 H CB 0.526 30.418 29.762 0.217 0.000 1.421 320 H HN 0.491 nan 8.280 nan 0.000 0.533 321 E N 0.943 121.186 120.200 0.072 0.000 2.272 321 E HA 0.338 4.688 4.350 0.000 0.000 0.269 321 E C -0.864 175.674 176.600 -0.104 0.000 0.877 321 E CA -0.676 55.593 56.400 -0.219 0.000 0.755 321 E CB 3.466 32.699 29.700 -0.778 0.000 1.192 321 E HN -0.188 nan 8.360 nan 0.000 0.422 322 V N 4.022 123.874 119.914 -0.103 0.000 2.293 322 V HA 0.308 4.428 4.120 0.000 0.000 0.275 322 V C -0.086 175.941 176.094 -0.112 0.000 1.021 322 V CA -0.545 61.711 62.300 -0.073 0.000 0.815 322 V CB 0.422 32.222 31.823 -0.038 0.000 1.025 322 V HN 0.435 nan 8.190 nan 0.000 0.448 323 L N 5.543 126.688 121.223 -0.131 0.000 2.275 323 L HA 0.517 4.857 4.340 0.000 0.000 0.288 323 L C -0.353 176.418 176.870 -0.165 0.000 1.046 323 L CA -0.556 54.191 54.840 -0.155 0.000 0.805 323 L CB 1.420 43.377 42.059 -0.170 0.000 1.193 323 L HN 0.442 nan 8.230 nan 0.000 0.426 324 L N 5.133 126.247 121.223 -0.181 0.000 2.257 324 L HA 0.390 4.730 4.340 0.000 0.000 0.290 324 L C -0.278 176.470 176.870 -0.204 0.000 1.044 324 L CA -0.113 54.587 54.840 -0.234 0.000 0.810 324 L CB 1.408 43.346 42.059 -0.200 0.000 1.193 324 L HN 0.263 nan 8.230 nan 0.000 0.425 325 V N 7.359 127.144 119.914 -0.216 0.000 2.427 325 V HA 0.271 4.391 4.120 0.000 0.000 0.268 325 V C 0.419 176.432 176.094 -0.136 0.000 1.046 325 V CA 0.038 62.244 62.300 -0.157 0.000 0.970 325 V CB 0.542 32.283 31.823 -0.136 0.000 1.001 325 V HN 0.589 nan 8.190 nan 0.000 0.476 326 I N 4.068 124.576 120.570 -0.102 0.000 2.382 326 I HA 0.301 4.471 4.170 0.000 0.000 0.286 326 I C -0.167 175.924 176.117 -0.045 0.000 1.002 326 I CA -0.561 60.697 61.300 -0.070 0.000 1.135 326 I CB 1.795 39.753 38.000 -0.069 0.000 1.288 326 I HN 0.510 nan 8.210 nan 0.000 0.448 327 D N 5.576 125.961 120.400 -0.025 0.000 2.358 327 D HA 0.163 4.803 4.640 0.000 0.000 0.258 327 D C 0.987 177.289 176.300 0.004 0.000 1.223 327 D CA 0.098 54.094 54.000 -0.006 0.000 0.886 327 D CB 1.756 42.558 40.800 0.003 0.000 1.120 327 D HN 0.675 nan 8.370 nan 0.000 0.482 328 A N 3.233 126.061 122.820 0.013 0.000 1.978 328 A HA -0.183 4.137 4.320 0.000 0.000 0.220 328 A C 2.021 179.624 177.584 0.032 0.000 1.170 328 A CA 2.060 54.114 52.037 0.028 0.000 0.636 328 A CB -0.782 18.248 19.000 0.049 0.000 0.810 328 A HN 0.698 nan 8.150 nan 0.000 0.448 329 T N -2.373 112.198 114.554 0.029 0.000 3.051 329 T HA -0.097 4.253 4.350 0.000 0.000 0.269 329 T C 1.554 176.268 174.700 0.025 0.000 1.127 329 T CA 1.776 63.893 62.100 0.029 0.000 1.107 329 T CB -0.995 67.889 68.868 0.027 0.000 0.898 329 T HN 0.627 nan 8.240 nan 0.000 0.517 330 T N -1.765 112.802 114.554 0.021 0.000 3.088 330 T HA 0.439 4.790 4.350 0.000 0.000 0.259 330 T C 1.536 176.247 174.700 0.019 0.000 1.122 330 T CA 0.349 62.461 62.100 0.019 0.000 1.095 330 T CB -0.888 67.990 68.868 0.017 0.000 0.930 330 T HN 1.001 nan 8.240 nan 0.000 0.508 331 G N 1.308 110.120 108.800 0.021 0.000 2.641 331 G HA2 -0.352 3.608 3.960 0.000 0.000 0.254 331 G HA3 -0.352 3.608 3.960 0.000 0.000 0.254 331 G C 0.437 175.347 174.900 0.017 0.000 1.315 331 G CA 0.362 45.475 45.100 0.022 0.000 0.907 331 G HN 0.440 nan 8.290 nan 0.000 0.572 332 Q N -0.678 119.131 119.800 0.016 0.000 2.181 332 Q HA -0.172 4.169 4.340 0.000 0.000 0.205 332 Q C 2.550 178.557 176.000 0.011 0.000 0.980 332 Q CA 1.928 57.738 55.803 0.012 0.000 0.862 332 Q CB -0.227 28.517 28.738 0.010 0.000 0.905 332 Q HN 0.572 nan 8.270 nan 0.000 0.429 333 N N -0.305 118.403 118.700 0.013 0.000 2.120 333 N HA -0.125 4.616 4.740 0.000 0.000 0.188 333 N C 1.648 177.168 175.510 0.017 0.000 1.024 333 N CA 1.394 54.452 53.050 0.014 0.000 0.852 333 N CB -0.610 37.885 38.487 0.014 0.000 1.003 333 N HN 0.375 nan 8.380 nan 0.000 0.424 334 G N 0.620 109.430 108.800 0.017 0.000 2.432 334 G HA2 -0.145 3.815 3.960 0.000 0.000 0.219 334 G HA3 -0.145 3.815 3.960 0.000 0.000 0.219 334 G C 1.713 176.622 174.900 0.015 0.000 1.135 334 G CA 0.672 45.782 45.100 0.018 0.000 0.767 334 G HN 0.195 nan 8.290 nan 0.000 0.550 335 V N 1.036 120.955 119.914 0.009 0.000 2.307 335 V HA -0.121 3.999 4.120 0.000 0.000 0.245 335 V C 2.753 178.852 176.094 0.010 0.000 1.045 335 V CA 1.419 63.721 62.300 0.003 0.000 1.024 335 V CB -0.402 31.419 31.823 -0.002 0.000 0.651 335 V HN 0.371 nan 8.190 nan 0.000 0.449 336 I N -0.055 120.522 120.570 0.011 0.000 2.127 336 I HA -0.337 3.833 4.170 0.000 0.000 0.241 336 I C 2.716 178.847 176.117 0.023 0.000 1.075 336 I CA 2.084 63.391 61.300 0.012 0.000 1.334 336 I CB -0.465 37.541 38.000 0.009 0.000 1.040 336 I HN 0.370 nan 8.210 nan 0.000 0.405 337 Q N 1.032 120.850 119.800 0.030 0.000 2.135 337 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 337 Q C 2.242 178.292 176.000 0.084 0.000 0.981 337 Q CA 1.930 57.762 55.803 0.048 0.000 0.856 337 Q CB -0.102 28.666 28.738 0.051 0.000 0.902 337 Q HN 0.580 nan 8.270 nan 0.000 0.425 338 A N 1.442 124.305 122.820 0.072 0.000 1.969 338 A HA -0.210 4.110 4.320 0.000 0.000 0.218 338 A C 1.860 179.506 177.584 0.103 0.000 1.169 338 A CA 1.431 53.525 52.037 0.096 0.000 0.635 338 A CB -0.663 18.351 19.000 0.024 0.000 0.810 338 A HN 0.708 nan 8.150 nan 0.000 0.445 339 E N 0.326 120.559 120.200 0.054 0.000 2.265 339 E HA -0.268 4.083 4.350 0.000 0.000 0.196 339 E C 1.739 178.364 176.600 0.042 0.000 0.996 339 E CA 1.470 57.891 56.400 0.034 0.000 0.832 339 E CB -0.278 29.429 29.700 0.010 0.000 0.756 339 E HN 0.789 nan 8.360 nan 0.000 0.491 340 E N -0.493 119.736 120.200 0.049 0.000 2.216 340 E HA -0.122 4.228 4.350 0.000 0.000 0.192 340 E C 1.634 178.231 176.600 -0.005 0.000 0.988 340 E CA 0.401 56.807 56.400 0.009 0.000 0.834 340 E CB -0.181 29.515 29.700 -0.007 0.000 0.772 340 E HN 0.287 nan 8.360 nan 0.000 0.479 341 F N 1.160 121.099 119.950 -0.018 0.000 2.146 341 F HA -0.151 4.376 4.527 0.000 0.000 0.298 341 F C 2.634 178.420 175.800 -0.024 0.000 1.096 341 F CA 1.680 59.668 58.000 -0.019 0.000 1.275 341 F CB -0.228 38.760 39.000 -0.020 0.000 1.008 341 F HN 0.131 nan 8.300 nan 0.000 0.480 342 S N -0.901 114.901 115.700 0.170 0.000 2.522 342 S HA -0.082 4.388 4.470 0.000 0.000 0.227 342 S C 1.725 176.351 174.600 0.043 0.000 0.986 342 S CA 0.502 58.757 58.200 0.092 0.000 0.929 342 S CB -0.444 62.781 63.200 0.043 0.000 0.769 342 S HN 0.370 nan 8.310 nan 0.000 0.529 343 K N 0.112 120.527 120.400 0.025 0.000 2.418 343 K HA 0.256 4.576 4.320 0.000 0.000 0.195 343 K C 1.056 177.647 176.600 -0.016 0.000 1.035 343 K CA 0.459 56.744 56.287 -0.003 0.000 1.003 343 K CB 0.299 32.790 32.500 -0.014 0.000 0.793 343 K HN 0.310 nan 8.250 nan 0.000 0.494 344 V N -0.218 119.686 119.914 -0.017 0.000 3.398 344 V HA 0.372 4.492 4.120 0.000 0.000 0.298 344 V C -1.003 175.085 176.094 -0.011 0.000 1.496 344 V CA -0.023 62.249 62.300 -0.046 0.000 1.044 344 V CB 1.022 32.768 31.823 -0.129 0.000 0.880 344 V HN 0.155 nan 8.190 nan 0.000 0.443 345 A N -0.715 122.126 122.820 0.034 0.000 2.604 345 A HA 0.592 4.912 4.320 0.000 0.000 0.295 345 A C -1.211 176.400 177.584 0.046 0.000 1.067 345 A CA -0.442 51.633 52.037 0.064 0.000 0.683 345 A CB 1.019 20.114 19.000 0.159 0.000 1.281 345 A HN 0.056 nan 8.150 nan 0.000 0.407 346 D N 1.834 122.251 120.400 0.027 0.000 3.032 346 D HA 0.233 4.873 4.640 0.000 0.000 0.241 346 D C 0.366 176.664 176.300 -0.003 0.000 1.196 346 D CA 0.325 54.328 54.000 0.006 0.000 0.927 346 D CB -0.111 40.687 40.800 -0.004 0.000 1.129 346 D HN 0.268 nan 8.370 nan 0.000 0.458 347 V N 1.620 121.537 119.914 0.005 0.000 2.557 347 V HA -0.060 4.060 4.120 0.000 0.000 0.301 347 V C 1.710 177.779 176.094 -0.042 0.000 1.026 347 V CA 0.578 62.865 62.300 -0.022 0.000 1.137 347 V CB 0.906 32.719 31.823 -0.015 0.000 0.917 347 V HN 0.365 nan 8.190 nan 0.000 0.484 348 S N 2.487 118.147 115.700 -0.067 0.000 2.524 348 S HA 0.420 4.890 4.470 0.000 0.000 0.222 348 S C 0.661 175.202 174.600 -0.099 0.000 1.040 348 S CA 0.297 58.452 58.200 -0.075 0.000 0.915 348 S CB 0.804 63.956 63.200 -0.080 0.000 0.831 348 S HN 1.144 nan 8.310 nan 0.000 0.492 349 G N 1.025 109.751 108.800 -0.124 0.000 2.718 349 G HA2 0.610 4.570 3.960 0.000 0.000 0.295 349 G HA3 0.610 4.570 3.960 0.000 0.000 0.295 349 G C -1.493 173.310 174.900 -0.161 0.000 1.421 349 G CA -0.733 44.276 45.100 -0.151 0.000 0.902 349 G HN 0.154 nan 8.290 nan 0.000 0.501 350 I N 1.049 121.510 120.570 -0.183 0.000 2.441 350 I HA 0.439 4.609 4.170 0.000 0.000 0.295 350 I C -0.217 175.780 176.117 -0.201 0.000 0.994 350 I CA -0.875 60.312 61.300 -0.188 0.000 1.144 350 I CB 1.723 39.604 38.000 -0.197 0.000 1.314 350 I HN 0.323 nan 8.210 nan 0.000 0.445 351 I N 6.175 126.643 120.570 -0.171 0.000 2.330 351 I HA 0.201 4.371 4.170 0.000 0.000 0.286 351 I C -0.370 175.672 176.117 -0.125 0.000 1.025 351 I CA -0.695 60.516 61.300 -0.148 0.000 1.197 351 I CB 1.398 39.320 38.000 -0.130 0.000 1.358 351 I HN 0.273 nan 8.210 nan 0.000 0.467 352 L N 8.245 129.394 121.223 -0.123 0.000 2.268 352 L HA 0.356 4.697 4.340 0.000 0.000 0.289 352 L C 0.625 177.475 176.870 -0.034 0.000 1.064 352 L CA 0.271 55.061 54.840 -0.084 0.000 0.824 352 L CB 0.696 42.693 42.059 -0.103 0.000 1.202 352 L HN 0.670 nan 8.230 nan 0.000 0.433 353 T N 0.799 115.337 114.554 -0.027 0.000 2.927 353 T HA 0.444 4.794 4.350 0.000 0.000 0.281 353 T C 0.455 175.163 174.700 0.013 0.000 0.998 353 T CA -0.571 61.524 62.100 -0.009 0.000 1.019 353 T CB 1.068 69.926 68.868 -0.016 0.000 1.061 353 T HN 0.624 nan 8.240 nan 0.000 0.518 354 K N -0.376 120.036 120.400 0.021 0.000 3.209 354 K HA -0.221 4.099 4.320 0.000 0.000 0.289 354 K C 0.986 177.609 176.600 0.038 0.000 1.191 354 K CA 0.672 56.976 56.287 0.028 0.000 0.851 354 K CB -1.538 30.977 32.500 0.025 0.000 1.242 354 K HN 0.636 nan 8.250 nan 0.000 0.480 355 M N 2.069 121.700 119.600 0.052 0.000 2.144 355 M HA -0.199 4.281 4.480 0.000 0.000 0.260 355 M C 1.705 178.039 176.300 0.057 0.000 1.067 355 M CA 2.476 57.822 55.300 0.076 0.000 1.095 355 M CB -0.146 32.523 32.600 0.116 0.000 1.365 355 M HN 0.339 nan 8.290 nan 0.000 0.406 356 D N -2.160 118.263 120.400 0.039 0.000 2.350 356 D HA -0.083 4.557 4.640 0.000 0.000 0.216 356 D C 1.246 177.562 176.300 0.027 0.000 0.968 356 D CA 1.230 55.246 54.000 0.026 0.000 0.894 356 D CB -0.390 40.416 40.800 0.010 0.000 0.909 356 D HN 0.378 nan 8.370 nan 0.000 0.520 357 S N -0.906 114.813 115.700 0.031 0.000 2.535 357 S HA 0.036 4.507 4.470 0.000 0.000 0.214 357 S C 0.755 175.378 174.600 0.039 0.000 0.980 357 S CA -0.188 58.030 58.200 0.030 0.000 0.907 357 S CB 0.658 63.874 63.200 0.027 0.000 0.790 357 S HN 0.333 nan 8.310 nan 0.000 0.510 358 T N 1.156 115.739 114.554 0.047 0.000 2.925 358 T HA 0.336 4.686 4.350 0.000 0.000 0.285 358 T C 1.003 175.740 174.700 0.062 0.000 1.021 358 T CA -0.384 61.748 62.100 0.053 0.000 1.042 358 T CB 1.346 70.247 68.868 0.055 0.000 1.037 358 T HN 0.124 nan 8.240 nan 0.000 0.481 359 S N 2.386 118.125 115.700 0.065 0.000 2.575 359 S HA 0.233 4.703 4.470 0.000 0.000 0.215 359 S C 0.354 174.990 174.600 0.060 0.000 0.966 359 S CA -0.235 58.013 58.200 0.081 0.000 0.911 359 S CB 0.046 63.300 63.200 0.090 0.000 0.780 359 S HN 0.462 nan 8.310 nan 0.000 0.514 360 K N 2.285 122.714 120.400 0.047 0.000 2.290 360 K HA 0.378 4.698 4.320 0.000 0.000 0.250 360 K C 0.950 177.572 176.600 0.035 0.000 1.092 360 K CA -0.068 56.235 56.287 0.027 0.000 1.006 360 K CB 0.469 32.986 32.500 0.030 0.000 1.549 360 K HN 0.330 nan 8.250 nan 0.000 0.436 361 G N 1.007 109.800 108.800 -0.011 0.000 2.744 361 G HA2 -0.111 3.849 3.960 0.000 0.000 0.211 361 G HA3 -0.111 3.849 3.960 0.000 0.000 0.211 361 G C 1.119 176.063 174.900 0.075 0.000 1.143 361 G CA 0.313 45.407 45.100 -0.011 0.000 0.788 361 G HN 0.578 nan 8.290 nan 0.000 0.534 362 G N 0.431 109.244 108.800 0.021 0.000 2.880 362 G HA2 0.042 4.003 3.960 0.000 0.000 0.209 362 G HA3 0.042 4.003 3.960 0.000 0.000 0.209 362 G C 1.467 176.442 174.900 0.124 0.000 1.157 362 G CA 0.095 45.232 45.100 0.060 0.000 0.779 362 G HN 0.408 nan 8.290 nan 0.000 0.539 363 I N 1.238 121.889 120.570 0.134 0.000 2.248 363 I HA -0.157 4.013 4.170 0.000 0.000 0.248 363 I C 2.724 178.893 176.117 0.088 0.000 1.107 363 I CA 1.541 62.902 61.300 0.101 0.000 1.373 363 I CB -0.062 37.992 38.000 0.089 0.000 1.055 363 I HN 0.192 nan 8.210 nan 0.000 0.418 364 G N 0.778 109.648 108.800 0.117 0.000 2.469 364 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 364 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 364 G C 1.589 176.584 174.900 0.160 0.000 1.150 364 G CA 0.997 46.069 45.100 -0.046 0.000 0.763 364 G HN 0.429 nan 8.290 nan 0.000 0.561 365 L N 0.406 121.751 121.223 0.202 0.000 2.072 365 L HA 0.003 4.343 4.340 0.000 0.000 0.205 365 L C 3.440 180.355 176.870 0.076 0.000 1.079 365 L CA 0.910 55.866 54.840 0.194 0.000 0.752 365 L CB -0.637 41.531 42.059 0.182 0.000 0.906 365 L HN 0.320 nan 8.230 nan 0.000 0.436 366 A N 0.889 123.743 122.820 0.057 0.000 1.865 366 A HA -0.231 4.089 4.320 0.000 0.000 0.217 366 A C 2.208 179.790 177.584 -0.004 0.000 1.191 366 A CA 1.782 53.831 52.037 0.021 0.000 0.623 366 A CB -0.769 18.244 19.000 0.021 0.000 0.826 366 A HN 0.327 nan 8.150 nan 0.000 0.444 367 I N -0.568 119.997 120.570 -0.009 0.000 2.151 367 I HA -0.315 3.855 4.170 0.000 0.000 0.243 367 I C 2.537 178.611 176.117 -0.072 0.000 1.080 367 I CA 2.033 63.307 61.300 -0.044 0.000 1.339 367 I CB -0.236 37.722 38.000 -0.070 0.000 1.039 367 I HN 0.359 nan 8.210 nan 0.000 0.409 368 K N 1.181 121.528 120.400 -0.088 0.000 2.032 368 K HA -0.270 4.050 4.320 0.000 0.000 0.209 368 K C 2.022 178.540 176.600 -0.137 0.000 1.048 368 K CA 1.837 58.003 56.287 -0.202 0.000 0.927 368 K CB -0.195 32.071 32.500 -0.391 0.000 0.712 368 K HN 0.104 nan 8.250 nan 0.000 0.441 369 E N 0.283 120.434 120.200 -0.083 0.000 2.051 369 E HA -0.097 4.253 4.350 0.000 0.000 0.192 369 E C 1.854 178.425 176.600 -0.048 0.000 0.991 369 E CA 1.674 58.040 56.400 -0.057 0.000 0.799 369 E CB -0.170 29.513 29.700 -0.028 0.000 0.748 369 E HN 0.425 nan 8.360 nan 0.000 0.449 370 L N -0.627 120.572 121.223 -0.040 0.000 2.249 370 L HA 0.065 4.405 4.340 0.000 0.000 0.207 370 L C 2.005 178.855 176.870 -0.034 0.000 1.090 370 L CA 0.494 55.316 54.840 -0.030 0.000 0.802 370 L CB -0.039 42.009 42.059 -0.019 0.000 0.947 370 L HN 0.146 nan 8.230 nan 0.000 0.453 371 L N -1.765 119.430 121.223 -0.047 0.000 2.609 371 L HA 0.184 4.524 4.340 0.000 0.000 0.230 371 L C 0.553 177.387 176.870 -0.060 0.000 1.064 371 L CA -0.147 54.666 54.840 -0.046 0.000 0.873 371 L CB -0.079 41.952 42.059 -0.048 0.000 1.139 371 L HN 0.209 nan 8.230 nan 0.000 0.490 372 N N 1.545 120.196 118.700 -0.082 0.000 2.714 372 N HA -0.225 4.515 4.740 0.000 0.000 0.252 372 N C -0.788 174.667 175.510 -0.091 0.000 1.014 372 N CA 0.561 53.552 53.050 -0.099 0.000 0.735 372 N CB -1.136 37.303 38.487 -0.080 0.000 0.924 372 N HN 0.382 nan 8.380 nan 0.000 0.540 373 I N 0.366 120.878 120.570 -0.097 0.000 2.465 373 I HA 0.424 4.594 4.170 0.000 0.000 0.291 373 I C -1.987 174.067 176.117 -0.105 0.000 1.014 373 I CA -2.187 59.060 61.300 -0.089 0.000 1.093 373 I CB 1.991 39.943 38.000 -0.081 0.000 1.267 373 I HN -0.040 nan 8.210 nan 0.000 0.431 374 P HA 0.202 nan 4.420 nan 0.000 0.268 374 P C -0.604 176.594 177.300 -0.169 0.000 1.204 374 P CA 0.025 63.090 63.100 -0.058 0.000 0.768 374 P CB 0.380 32.091 31.700 0.019 0.000 0.842 375 I N 3.572 123.963 120.570 -0.298 0.000 2.396 375 I HA 0.094 4.264 4.170 0.000 0.000 0.289 375 I C 1.459 177.310 176.117 -0.442 0.000 1.056 375 I CA 0.021 60.999 61.300 -0.537 0.000 1.365 375 I CB 0.613 37.928 38.000 -1.143 0.000 1.407 375 I HN 0.325 nan 8.210 nan 0.000 0.509 376 K N 5.249 125.476 120.400 -0.289 0.000 2.350 376 K HA 0.335 4.655 4.320 0.000 0.000 0.196 376 K C 0.167 176.682 176.600 -0.142 0.000 1.084 376 K CA 0.477 56.639 56.287 -0.209 0.000 0.967 376 K CB 0.574 32.955 32.500 -0.198 0.000 0.950 376 K HN 0.496 nan 8.250 nan 0.000 0.512 377 M N 0.646 120.157 119.600 -0.149 0.000 2.619 377 M HA 0.461 4.941 4.480 0.000 0.000 0.297 377 M C -1.302 174.962 176.300 -0.061 0.000 1.229 377 M CA -0.793 54.438 55.300 -0.114 0.000 0.860 377 M CB 2.550 35.042 32.600 -0.181 0.000 1.741 377 M HN -0.034 nan 8.290 nan 0.000 0.462 378 I N 0.456 121.026 120.570 0.000 0.000 2.571 378 I HA 0.646 4.816 4.170 0.000 0.000 0.289 378 I C -0.388 175.741 176.117 0.020 0.000 1.115 378 I CA -0.301 61.026 61.300 0.044 0.000 1.045 378 I CB 2.014 40.130 38.000 0.194 0.000 1.238 378 I HN 0.752 nan 8.210 nan 0.000 0.424 379 G N 5.937 114.742 108.800 0.008 0.000 2.353 379 G HA2 0.499 4.459 3.960 0.000 0.000 0.284 379 G HA3 0.499 4.459 3.960 0.000 0.000 0.284 379 G C -0.407 174.507 174.900 0.023 0.000 1.172 379 G CA -0.299 44.804 45.100 0.005 0.000 0.854 379 G HN 0.482 nan 8.290 nan 0.000 0.485 380 V N 2.009 121.933 119.914 0.017 0.000 2.711 380 V HA 0.710 4.830 4.120 0.000 0.000 0.335 380 V C 0.808 176.902 176.094 -0.001 0.000 1.235 380 V CA 0.197 62.504 62.300 0.012 0.000 1.250 380 V CB -0.566 31.261 31.823 0.006 0.000 1.469 380 V HN 1.413 nan 8.190 nan 0.000 0.646 381 G N 0.841 109.644 108.800 0.006 0.000 2.369 381 G HA2 0.175 4.135 3.960 0.000 0.000 0.295 381 G HA3 0.175 4.135 3.960 0.000 0.000 0.295 381 G C -0.484 174.430 174.900 0.024 0.000 1.298 381 G CA -0.218 44.882 45.100 -0.001 0.000 0.940 381 G HN 0.085 nan 8.290 nan 0.000 0.536 382 E N -0.256 119.962 120.200 0.029 0.000 2.583 382 E HA 0.123 4.473 4.350 0.000 0.000 0.213 382 E C 0.343 177.012 176.600 0.114 0.000 0.989 382 E CA -0.026 56.419 56.400 0.075 0.000 0.991 382 E CB 0.956 30.694 29.700 0.062 0.000 1.040 382 E HN 0.455 nan 8.360 nan 0.000 0.481 383 K N 1.121 121.565 120.400 0.074 0.000 2.237 383 K HA 0.123 4.443 4.320 0.000 0.000 0.270 383 K C 1.220 177.911 176.600 0.151 0.000 1.015 383 K CA -0.215 56.131 56.287 0.099 0.000 0.949 383 K CB 2.035 34.556 32.500 0.035 0.000 0.976 383 K HN -0.200 nan 8.250 nan 0.000 0.472 384 V N 2.180 122.237 119.914 0.237 0.000 2.613 384 V HA -0.288 3.832 4.120 0.000 0.000 0.259 384 V C 0.872 177.018 176.094 0.087 0.000 1.099 384 V CA 2.111 64.537 62.300 0.210 0.000 1.115 384 V CB -0.308 31.690 31.823 0.293 0.000 0.686 384 V HN 0.741 nan 8.190 nan 0.000 0.481 385 D N -0.987 119.456 120.400 0.073 0.000 2.367 385 D HA 0.030 4.670 4.640 0.000 0.000 0.207 385 D C 0.689 177.014 176.300 0.042 0.000 1.034 385 D CA 0.205 54.236 54.000 0.051 0.000 0.861 385 D CB -0.046 40.775 40.800 0.035 0.000 0.943 385 D HN 0.473 nan 8.370 nan 0.000 0.515 386 D N 1.302 121.721 120.400 0.032 0.000 2.885 386 D HA 0.094 4.734 4.640 0.000 0.000 0.234 386 D C -0.158 176.152 176.300 0.016 0.000 1.129 386 D CA 0.170 54.180 54.000 0.017 0.000 0.991 386 D CB -0.063 40.745 40.800 0.013 0.000 1.137 386 D HN 0.102 nan 8.370 nan 0.000 0.459 387 L N 1.367 122.607 121.223 0.028 0.000 2.482 387 L HA 0.499 4.840 4.340 0.000 0.000 0.263 387 L C -1.580 175.311 176.870 0.034 0.000 0.957 387 L CA -0.803 54.040 54.840 0.005 0.000 0.836 387 L CB 1.876 43.919 42.059 -0.027 0.000 1.324 387 L HN 0.046 nan 8.230 nan 0.000 0.406 388 L N 2.400 123.623 121.223 -0.001 0.000 2.568 388 L HA 1.027 5.367 4.340 0.000 0.000 0.257 388 L C -0.586 176.268 176.870 -0.026 0.000 1.024 388 L CA -0.921 53.939 54.840 0.032 0.000 0.854 388 L CB 1.699 43.802 42.059 0.073 0.000 1.460 388 L HN 0.707 nan 8.230 nan 0.000 0.409 389 A N 1.069 123.883 122.820 -0.010 0.000 2.498 389 A HA 0.398 4.719 4.320 0.000 0.000 0.239 389 A C -0.622 176.982 177.584 0.033 0.000 1.068 389 A CA 0.045 52.064 52.037 -0.029 0.000 0.766 389 A CB -0.098 18.912 19.000 0.017 0.000 1.003 389 A HN 0.640 nan 8.150 nan 0.000 0.497 390 F N 1.895 121.747 119.950 -0.163 0.000 2.438 390 F HA 0.428 4.955 4.527 0.000 0.000 0.356 390 F C -0.024 175.691 175.800 -0.141 0.000 1.099 390 F CA -0.337 57.571 58.000 -0.152 0.000 1.185 390 F CB 0.831 39.699 39.000 -0.220 0.000 1.115 390 F HN 0.592 nan 8.300 nan 0.000 0.526 391 D N 5.863 125.927 120.400 -0.559 0.000 2.481 391 D HA 0.159 4.799 4.640 0.000 0.000 0.246 391 D C 0.609 176.513 176.300 -0.660 0.000 1.109 391 D CA -0.451 53.341 54.000 -0.346 0.000 0.845 391 D CB 1.125 41.877 40.800 -0.080 0.000 1.160 391 D HN 0.506 nan 8.370 nan 0.000 0.534 392 I N 3.372 123.713 120.570 -0.382 0.000 2.315 392 I HA -0.138 4.032 4.170 0.000 0.000 0.248 392 I C 1.019 177.150 176.117 0.023 0.000 1.117 392 I CA 1.594 62.719 61.300 -0.291 0.000 1.404 392 I CB -0.127 37.844 38.000 -0.048 0.000 1.071 392 I HN 0.429 nan 8.210 nan 0.000 0.419 393 D N 0.112 120.592 120.400 0.133 0.000 2.104 393 D HA -0.216 4.424 4.640 0.000 0.000 0.194 393 D C 2.110 178.450 176.300 0.068 0.000 0.994 393 D CA 1.159 55.237 54.000 0.130 0.000 0.830 393 D CB -0.285 40.574 40.800 0.097 0.000 0.959 393 D HN 0.359 nan 8.370 nan 0.000 0.452 394 Q N -0.820 119.007 119.800 0.045 0.000 2.167 394 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 394 Q C 1.974 178.065 176.000 0.152 0.000 0.970 394 Q CA 0.754 56.623 55.803 0.110 0.000 0.855 394 Q CB -0.344 28.451 28.738 0.095 0.000 0.911 394 Q HN 0.512 nan 8.270 nan 0.000 0.438 395 Y N 0.928 121.169 120.300 -0.098 0.000 2.109 395 Y HA -0.220 4.330 4.550 0.000 0.000 0.285 395 Y C 2.046 177.973 175.900 0.045 0.000 1.131 395 Y CA 1.299 59.363 58.100 -0.060 0.000 1.121 395 Y CB -0.115 38.223 38.460 -0.204 0.000 0.987 395 Y HN -0.010 nan 8.280 nan 0.000 0.495 396 I N -0.655 120.048 120.570 0.221 0.000 2.226 396 I HA -0.255 3.915 4.170 0.000 0.000 0.245 396 I C 2.378 178.525 176.117 0.050 0.000 1.100 396 I CA 1.177 62.581 61.300 0.174 0.000 1.374 396 I CB -1.570 36.579 38.000 0.249 0.000 1.057 396 I HN 0.187 nan 8.210 nan 0.000 0.413 397 V N 0.485 120.402 119.914 0.004 0.000 2.270 397 V HA -0.258 3.863 4.120 0.000 0.000 0.245 397 V C 2.625 178.615 176.094 -0.174 0.000 1.043 397 V CA 1.649 63.882 62.300 -0.111 0.000 1.014 397 V CB -0.870 30.868 31.823 -0.142 0.000 0.645 397 V HN 0.401 nan 8.190 nan 0.000 0.447 398 H N -0.763 118.255 119.070 -0.086 0.000 2.387 398 H HA -0.148 4.408 4.556 0.000 0.000 0.299 398 H C 2.209 177.480 175.328 -0.094 0.000 1.099 398 H CA 2.070 58.064 56.048 -0.090 0.000 1.315 398 H CB -0.087 29.629 29.762 -0.078 0.000 1.380 398 H HN 0.317 nan 8.280 nan 0.000 0.513 399 L N 1.221 122.435 121.223 -0.015 0.000 2.046 399 L HA -0.129 4.211 4.340 0.000 0.000 0.208 399 L C 2.267 179.224 176.870 0.145 0.000 1.077 399 L CA 1.956 56.811 54.840 0.025 0.000 0.747 399 L CB -0.473 41.537 42.059 -0.081 0.000 0.896 399 L HN 0.147 nan 8.230 nan 0.000 0.432 400 S N -1.918 113.760 115.700 -0.038 0.000 2.593 400 S HA -0.022 4.448 4.470 0.000 0.000 0.217 400 S C 1.964 176.065 174.600 -0.833 0.000 0.966 400 S CA 0.376 58.255 58.200 -0.535 0.000 0.914 400 S CB -0.731 62.166 63.200 -0.506 0.000 0.776 400 S HN 0.628 nan 8.310 nan 0.000 0.523 401 S N 2.266 117.735 115.700 -0.386 0.000 2.400 401 S HA -0.055 4.415 4.470 0.000 0.000 0.232 401 S C 2.029 176.475 174.600 -0.256 0.000 1.025 401 S CA 1.199 59.211 58.200 -0.313 0.000 0.993 401 S CB -1.411 61.660 63.200 -0.214 0.000 0.808 401 S HN 0.605 nan 8.310 nan 0.000 0.478 402 G N 1.030 109.731 108.800 -0.164 0.000 2.448 402 G HA2 -0.015 3.945 3.960 0.000 0.000 0.219 402 G HA3 -0.015 3.945 3.960 0.000 0.000 0.219 402 G C 1.028 175.927 174.900 -0.001 0.000 1.127 402 G CA 0.819 45.907 45.100 -0.019 0.000 0.766 402 G HN 0.836 nan 8.290 nan 0.000 0.552 403 F N -1.483 118.417 119.950 -0.085 0.000 2.654 403 F HA 0.628 5.155 4.527 0.000 0.000 0.303 403 F C 0.401 176.161 175.800 -0.067 0.000 1.099 403 F CA -1.214 56.733 58.000 -0.088 0.000 1.270 403 F CB 0.131 39.041 39.000 -0.151 0.000 1.024 403 F HN -0.184 nan 8.300 nan 0.000 0.548 404 M N 0.000 119.415 119.600 -0.309 0.000 2.572 404 M HA 0.000 4.480 4.480 0.000 0.000 0.227 404 M CA 0.000 55.170 55.300 -0.216 0.000 0.988 404 M CB 0.000 32.398 32.600 -0.337 0.000 1.302 404 M HN 0.000 nan 8.290 nan 0.000 0.411