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 2z57_1_A DATA FIRST_RESID 81 DATA SEQUENCE QPAQTIPWGI ERVKAPSVWS ITDGSVSVIQ VAVLDTGVDY DHPDLAANIA DATA SEQUENCE WcVSTLRGKV STKLRDcADQ NGHGTHVIGT IAALNNDIGV VGVAPGVQIY DATA SEQUENCE SVRVLDARGS GSYSDIAIGI EQAILGPDGV ADKDGDGIIA GDPDDDAAEV DATA SEQUENCE ISMSLGGPAD DSYLYDMIIQ AYNAGIVIVA ASGNEGAPSP SYPAAYPEVI DATA SEQUENCE AVGAIDSNDN IASFSNRQPE VSAPGVDILS TYPDDSYETL MGTAMATPHV DATA SEQUENCE SGVVALIQAA YYQKYGKILP VGTFDDISKN TVRGILHITA DDLGPTGWDA DATA SEQUENCE DYGYGVVRAA LAVQAALG 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 81 Q HA 0.000 nan 4.340 nan 0.000 0.214 81 Q C 0.000 176.029 176.000 0.049 0.000 1.003 81 Q CA 0.000 55.858 55.803 0.091 0.000 1.022 81 Q CB 0.000 28.793 28.738 0.092 0.000 1.108 82 P HA 0.467 nan 4.420 nan 0.000 0.272 82 P C -0.652 176.612 177.300 -0.060 0.000 1.230 82 P CA -0.415 62.658 63.100 -0.045 0.000 0.788 82 P CB 0.499 32.125 31.700 -0.123 0.000 0.949 83 A N 1.503 124.296 122.820 -0.045 0.000 2.445 83 A HA 0.077 4.421 4.320 0.040 0.000 0.242 83 A C 0.574 178.123 177.584 -0.059 0.000 1.075 83 A CA -0.290 51.726 52.037 -0.035 0.000 0.777 83 A CB -0.296 18.694 19.000 -0.017 0.000 1.013 83 A HN 0.696 nan 8.150 nan 0.000 0.493 84 Q N 0.764 120.541 119.800 -0.040 0.000 2.330 84 Q HA 0.296 4.660 4.340 0.040 0.000 0.279 84 Q C -0.252 175.730 176.000 -0.029 0.000 1.024 84 Q CA 0.684 56.460 55.803 -0.044 0.000 0.900 84 Q CB 0.333 29.063 28.738 -0.013 0.000 1.221 84 Q HN 0.785 nan 8.270 nan 0.000 0.396 85 T N 2.353 116.883 114.554 -0.039 0.000 2.930 85 T HA 0.573 4.947 4.350 0.040 0.000 0.290 85 T C -0.066 174.654 174.700 0.033 0.000 1.052 85 T CA -0.851 61.251 62.100 0.003 0.000 1.017 85 T CB 0.875 69.743 68.868 -0.000 0.000 1.137 85 T HN 0.546 nan 8.240 nan 0.000 0.511 86 I N 2.366 122.978 120.570 0.069 0.000 2.307 86 I HA 0.303 4.497 4.170 0.040 0.000 0.289 86 I C -2.301 173.871 176.117 0.092 0.000 1.021 86 I CA -2.244 59.117 61.300 0.101 0.000 1.224 86 I CB 0.829 38.909 38.000 0.133 0.000 1.376 86 I HN 0.344 nan 8.210 nan 0.000 0.470 87 P HA -0.084 nan 4.420 nan 0.000 0.268 87 P C 0.910 178.263 177.300 0.088 0.000 1.208 87 P CA -0.285 62.857 63.100 0.070 0.000 0.777 87 P CB 0.375 32.072 31.700 -0.004 0.000 0.875 88 W N 1.869 123.212 121.300 0.073 0.000 2.342 88 W HA -0.124 4.560 4.660 0.040 0.000 0.297 88 W C 1.250 177.807 176.519 0.063 0.000 1.213 88 W CA 1.371 58.749 57.345 0.054 0.000 1.251 88 W CB -1.910 27.572 29.460 0.037 0.000 1.136 88 W HN 0.400 nan 8.180 nan 0.000 0.526 89 G N 2.246 110.560 108.800 -0.811 0.000 2.422 89 G HA2 -0.214 3.770 3.960 0.040 0.000 0.218 89 G HA3 -0.214 3.770 3.960 0.040 0.000 0.218 89 G C 1.490 176.283 174.900 -0.178 0.000 1.146 89 G CA 1.525 46.103 45.100 -0.870 0.000 0.769 89 G HN 0.143 nan 8.290 nan 0.000 0.547 90 I N 1.215 121.790 120.570 0.009 0.000 2.226 90 I HA -0.091 4.104 4.170 0.040 0.000 0.245 90 I C 2.583 178.722 176.117 0.037 0.000 1.100 90 I CA 0.948 62.303 61.300 0.091 0.000 1.374 90 I CB -0.967 37.107 38.000 0.125 0.000 1.057 90 I HN 0.201 nan 8.210 nan 0.000 0.413 91 E N 0.566 120.788 120.200 0.038 0.000 2.072 91 E HA -0.230 4.144 4.350 0.040 0.000 0.191 91 E C 2.257 178.878 176.600 0.036 0.000 0.985 91 E CA 0.896 57.313 56.400 0.028 0.000 0.801 91 E CB -0.301 29.448 29.700 0.082 0.000 0.750 91 E HN 0.274 nan 8.360 nan 0.000 0.452 92 R N 1.286 121.834 120.500 0.079 0.000 2.091 92 R HA -0.116 4.249 4.340 0.040 0.000 0.238 92 R C 2.170 178.487 176.300 0.030 0.000 1.136 92 R CA 1.418 57.578 56.100 0.099 0.000 0.959 92 R CB -0.624 29.792 30.300 0.192 0.000 0.856 92 R HN 0.198 nan 8.270 nan 0.000 0.437 93 V N -1.372 118.542 119.914 0.000 0.000 3.620 93 V HA 0.236 4.380 4.120 0.040 0.000 0.286 93 V C -0.297 175.794 176.094 -0.005 0.000 1.288 93 V CA -0.172 62.134 62.300 0.009 0.000 1.178 93 V CB -0.638 31.211 31.823 0.043 0.000 0.986 93 V HN 0.243 nan 8.190 nan 0.000 0.431 94 K N -0.253 120.127 120.400 -0.033 0.000 3.150 94 K HA -0.241 4.103 4.320 0.040 0.000 0.267 94 K C 0.976 177.492 176.600 -0.140 0.000 1.028 94 K CA 0.959 57.197 56.287 -0.082 0.000 0.753 94 K CB -2.177 30.290 32.500 -0.056 0.000 1.288 94 K HN 0.873 nan 8.250 nan 0.000 0.473 95 A N -0.151 122.562 122.820 -0.178 0.000 1.903 95 A HA 0.071 4.415 4.320 0.040 0.000 0.213 95 A C -0.550 176.513 177.584 -0.868 0.000 1.185 95 A CA 0.709 52.586 52.037 -0.267 0.000 0.628 95 A CB -0.444 18.563 19.000 0.012 0.000 0.830 95 A HN 0.285 nan 8.150 nan 0.000 0.446 96 P HA -0.166 nan 4.420 nan 0.000 0.218 96 P C 1.755 178.463 177.300 -0.987 0.000 1.148 96 P CA 1.980 64.037 63.100 -1.738 0.000 0.822 96 P CB -0.081 31.082 31.700 -0.895 0.000 0.784 97 S N -1.797 113.585 115.700 -0.530 0.000 2.481 97 S HA -0.056 4.438 4.470 0.040 0.000 0.231 97 S C 1.817 176.293 174.600 -0.206 0.000 0.996 97 S CA 0.719 58.754 58.200 -0.275 0.000 0.942 97 S CB -1.447 61.653 63.200 -0.167 0.000 0.768 97 S HN -0.045 nan 8.310 nan 0.000 0.520 98 V N 0.293 120.043 119.914 -0.273 0.000 2.667 98 V HA -0.043 4.101 4.120 0.040 0.000 0.252 98 V C 2.203 178.344 176.094 0.079 0.000 1.065 98 V CA 1.025 63.278 62.300 -0.079 0.000 1.083 98 V CB -0.981 30.830 31.823 -0.021 0.000 0.692 98 V HN 0.610 nan 8.190 nan 0.000 0.468 99 W N 0.898 122.201 121.300 0.006 0.000 2.392 99 W HA -0.138 4.545 4.660 0.040 0.000 0.279 99 W C 2.816 179.336 176.519 0.002 0.000 1.225 99 W CA 1.369 58.716 57.345 0.004 0.000 1.233 99 W CB -1.559 27.903 29.460 0.003 0.000 1.122 99 W HN 0.533 nan 8.180 nan 0.000 0.561 100 S N -0.275 115.539 115.700 0.189 0.000 2.423 100 S HA -0.136 4.358 4.470 0.040 0.000 0.231 100 S C 1.750 176.398 174.600 0.080 0.000 1.014 100 S CA 1.135 59.400 58.200 0.109 0.000 0.965 100 S CB -0.738 62.501 63.200 0.064 0.000 0.785 100 S HN 0.227 nan 8.310 nan 0.000 0.495 101 I N 0.491 121.110 120.570 0.081 0.000 2.270 101 I HA 0.096 4.290 4.170 0.040 0.000 0.239 101 I C 1.325 177.485 176.117 0.072 0.000 1.080 101 I CA 0.978 62.313 61.300 0.058 0.000 1.383 101 I CB -0.119 37.908 38.000 0.045 0.000 1.097 101 I HN 0.320 nan 8.210 nan 0.000 0.420 102 T N -0.317 114.304 114.554 0.112 0.000 2.932 102 T HA 0.172 4.546 4.350 0.040 0.000 0.318 102 T C -0.998 173.799 174.700 0.163 0.000 1.265 102 T CA -0.703 61.461 62.100 0.106 0.000 1.036 102 T CB 1.436 70.354 68.868 0.084 0.000 1.209 102 T HN 0.335 nan 8.240 nan 0.000 0.484 103 D N 1.073 121.518 120.400 0.077 0.000 2.363 103 D HA 0.291 4.955 4.640 0.040 0.000 0.214 103 D C 1.417 177.703 176.300 -0.025 0.000 1.093 103 D CA 0.665 54.653 54.000 -0.019 0.000 0.837 103 D CB -0.081 40.603 40.800 -0.194 0.000 0.948 103 D HN 1.123 nan 8.370 nan 0.000 0.507 104 G N 0.594 109.407 108.800 0.021 0.000 2.176 104 G HA2 -0.296 3.688 3.960 0.040 0.000 0.232 104 G HA3 -0.296 3.688 3.960 0.040 0.000 0.232 104 G C 0.696 175.585 174.900 -0.018 0.000 0.986 104 G CA 0.302 45.406 45.100 0.007 0.000 0.643 104 G HN 0.686 nan 8.290 nan 0.000 0.522 105 S N -0.094 115.593 115.700 -0.022 0.000 2.930 105 S HA 0.532 5.026 4.470 0.040 0.000 0.257 105 S C 0.487 175.078 174.600 -0.015 0.000 1.208 105 S CA 0.130 58.314 58.200 -0.028 0.000 1.233 105 S CB 0.705 63.887 63.200 -0.031 0.000 0.900 105 S HN 0.786 nan 8.310 nan 0.000 0.472 106 V N 3.251 123.157 119.914 -0.013 0.000 2.406 106 V HA 0.195 4.340 4.120 0.040 0.000 0.272 106 V C 1.638 177.692 176.094 -0.067 0.000 1.043 106 V CA 0.080 62.375 62.300 -0.008 0.000 0.915 106 V CB 0.836 32.679 31.823 0.033 0.000 0.988 106 V HN 0.763 nan 8.190 nan 0.000 0.466 107 S N 4.243 119.908 115.700 -0.058 0.000 2.419 107 S HA -0.134 4.360 4.470 0.040 0.000 0.235 107 S C 1.647 176.167 174.600 -0.133 0.000 1.019 107 S CA 1.651 59.806 58.200 -0.074 0.000 0.982 107 S CB -0.178 62.999 63.200 -0.038 0.000 0.789 107 S HN 0.595 nan 8.310 nan 0.000 0.490 108 V N 1.113 120.881 119.914 -0.243 0.000 3.217 108 V HA 0.247 4.391 4.120 0.040 0.000 0.264 108 V C 0.247 176.184 176.094 -0.262 0.000 1.135 108 V CA 0.468 62.581 62.300 -0.312 0.000 1.142 108 V CB -0.461 30.998 31.823 -0.608 0.000 0.754 108 V HN 0.440 nan 8.190 nan 0.000 0.484 109 I N 1.458 121.895 120.570 -0.222 0.000 2.315 109 I HA 0.493 4.687 4.170 0.040 0.000 0.291 109 I C -0.296 175.707 176.117 -0.190 0.000 1.006 109 I CA 0.012 61.205 61.300 -0.178 0.000 1.265 109 I CB 0.991 38.919 38.000 -0.120 0.000 1.387 109 I HN 0.319 nan 8.210 nan 0.000 0.475 110 Q N 4.441 124.091 119.800 -0.250 0.000 2.372 110 Q HA 0.593 4.957 4.340 0.040 0.000 0.273 110 Q C -0.999 174.826 176.000 -0.292 0.000 1.078 110 Q CA -0.596 54.977 55.803 -0.384 0.000 0.806 110 Q CB 3.144 31.356 28.738 -0.877 0.000 1.332 110 Q HN 0.383 nan 8.270 nan 0.000 0.435 111 V N 1.276 121.054 119.914 -0.225 0.000 2.384 111 V HA 0.795 4.939 4.120 0.040 0.000 0.287 111 V C -0.584 175.472 176.094 -0.064 0.000 1.020 111 V CA -0.845 61.389 62.300 -0.109 0.000 0.850 111 V CB 1.397 33.187 31.823 -0.055 0.000 0.987 111 V HN 0.847 nan 8.190 nan 0.000 0.436 112 A N 5.143 127.972 122.820 0.015 0.000 2.260 112 A HA 0.723 5.068 4.320 0.040 0.000 0.308 112 A C -0.474 177.167 177.584 0.094 0.000 1.254 112 A CA -0.387 51.730 52.037 0.134 0.000 0.874 112 A CB 0.791 19.924 19.000 0.221 0.000 1.153 112 A HN 0.679 nan 8.150 nan 0.000 0.527 113 V N 4.547 124.514 119.914 0.089 0.000 2.313 113 V HA 0.230 4.374 4.120 0.040 0.000 0.278 113 V C -0.693 175.436 176.094 0.058 0.000 1.017 113 V CA -0.318 62.020 62.300 0.062 0.000 0.823 113 V CB 0.863 32.712 31.823 0.043 0.000 1.010 113 V HN 0.706 nan 8.190 nan 0.000 0.443 114 L N 5.729 126.989 121.223 0.061 0.000 2.268 114 L HA 0.593 4.957 4.340 0.040 0.000 0.289 114 L C 0.235 177.141 176.870 0.061 0.000 1.064 114 L CA 0.919 55.788 54.840 0.049 0.000 0.824 114 L CB 0.241 42.329 42.059 0.049 0.000 1.202 114 L HN 0.705 nan 8.230 nan 0.000 0.433 115 D N -0.158 120.275 120.400 0.056 0.000 3.948 115 D HA 0.134 4.798 4.640 0.040 0.000 0.338 115 D C 0.489 176.827 176.300 0.063 0.000 1.541 115 D CA 0.388 54.443 54.000 0.092 0.000 0.973 115 D CB 1.510 42.392 40.800 0.136 0.000 1.449 115 D HN 0.314 nan 8.370 nan 0.000 0.624 116 T N -0.976 113.629 114.554 0.085 0.000 3.169 116 T HA 0.510 4.884 4.350 0.040 0.000 0.250 116 T C 0.987 175.698 174.700 0.019 0.000 1.111 116 T CA 0.962 63.088 62.100 0.042 0.000 1.010 116 T CB 0.127 69.025 68.868 0.049 0.000 0.984 116 T HN 0.820 nan 8.240 nan 0.000 0.537 117 G N 0.051 108.862 108.800 0.018 0.000 2.466 117 G HA2 0.180 4.164 3.960 0.040 0.000 0.316 117 G HA3 0.180 4.164 3.960 0.040 0.000 0.316 117 G C -1.243 173.666 174.900 0.014 0.000 1.270 117 G CA -0.457 44.647 45.100 0.006 0.000 0.982 117 G HN 1.006 nan 8.290 nan 0.000 0.506 118 V N -0.190 119.743 119.914 0.031 0.000 2.888 118 V HA 0.632 4.776 4.120 0.040 0.000 0.309 118 V C -0.937 175.175 176.094 0.029 0.000 1.114 118 V CA 0.004 62.320 62.300 0.028 0.000 0.940 118 V CB 1.965 33.818 31.823 0.050 0.000 1.021 118 V HN 1.146 nan 8.190 nan 0.000 0.426 119 D N 4.368 124.744 120.400 -0.041 0.000 2.489 119 D HA 0.062 4.726 4.640 0.040 0.000 0.237 119 D C 0.911 177.148 176.300 -0.105 0.000 1.212 119 D CA 0.166 54.095 54.000 -0.119 0.000 1.058 119 D CB 0.059 40.815 40.800 -0.075 0.000 1.098 119 D HN 0.650 nan 8.370 nan 0.000 0.509 120 Y N 0.976 121.278 120.300 0.003 0.000 2.497 120 Y HA -0.032 4.542 4.550 0.040 0.000 0.292 120 Y C 1.283 177.199 175.900 0.027 0.000 1.137 120 Y CA 0.742 58.849 58.100 0.011 0.000 1.285 120 Y CB -0.248 38.213 38.460 0.002 0.000 0.991 120 Y HN 0.163 nan 8.280 nan 0.000 0.556 121 D N -0.643 119.602 120.400 -0.259 0.000 2.368 121 D HA -0.030 4.634 4.640 0.040 0.000 0.218 121 D C -0.277 175.997 176.300 -0.044 0.000 1.112 121 D CA -0.385 53.563 54.000 -0.087 0.000 0.834 121 D CB -1.293 39.399 40.800 -0.180 0.000 0.953 121 D HN 0.577 nan 8.370 nan 0.000 0.505 122 H N 0.976 119.975 119.070 -0.119 0.000 2.964 122 H HA 0.078 4.658 4.556 0.040 0.000 0.328 122 H C -1.495 173.803 175.328 -0.050 0.000 1.030 122 H CA -0.961 55.025 56.048 -0.104 0.000 1.445 122 H CB 1.313 31.000 29.762 -0.124 0.000 1.449 122 H HN -0.172 nan 8.280 nan 0.000 0.581 123 P HA -0.142 nan 4.420 nan 0.000 0.219 123 P C 0.555 177.974 177.300 0.198 0.000 1.146 123 P CA 1.277 64.433 63.100 0.093 0.000 0.808 123 P CB 0.297 32.009 31.700 0.021 0.000 0.779 124 D N -2.213 118.442 120.400 0.425 0.000 2.339 124 D HA 0.116 4.780 4.640 0.040 0.000 0.217 124 D C 1.323 177.648 176.300 0.043 0.000 1.050 124 D CA 0.419 54.545 54.000 0.209 0.000 0.856 124 D CB -0.043 40.911 40.800 0.257 0.000 0.922 124 D HN 0.108 nan 8.370 nan 0.000 0.518 125 L N -1.222 120.032 121.223 0.051 0.000 2.758 125 L HA 0.340 4.704 4.340 0.040 0.000 0.234 125 L C 2.257 179.149 176.870 0.036 0.000 1.049 125 L CA 0.383 55.215 54.840 -0.013 0.000 0.908 125 L CB -0.241 41.775 42.059 -0.071 0.000 1.362 125 L HN -0.117 nan 8.230 nan 0.000 0.499 126 A N 1.122 123.988 122.820 0.075 0.000 1.903 126 A HA -0.275 4.069 4.320 0.040 0.000 0.219 126 A C 2.394 180.020 177.584 0.070 0.000 1.191 126 A CA 2.300 54.390 52.037 0.089 0.000 0.638 126 A CB -0.701 18.355 19.000 0.093 0.000 0.823 126 A HN 0.386 nan 8.150 nan 0.000 0.451 127 A N -0.635 122.212 122.820 0.046 0.000 2.070 127 A HA -0.138 4.206 4.320 0.040 0.000 0.220 127 A C 1.667 179.267 177.584 0.027 0.000 1.159 127 A CA 1.669 53.725 52.037 0.032 0.000 0.656 127 A CB -0.436 18.573 19.000 0.015 0.000 0.800 127 A HN 0.545 nan 8.150 nan 0.000 0.453 128 N N -0.187 118.527 118.700 0.022 0.000 2.280 128 N HA 0.115 4.879 4.740 0.040 0.000 0.192 128 N C -0.229 175.311 175.510 0.050 0.000 1.109 128 N CA 0.122 53.181 53.050 0.016 0.000 0.855 128 N CB 0.285 38.762 38.487 -0.016 0.000 0.974 128 N HN 0.264 nan 8.380 nan 0.000 0.482 129 I N 1.461 122.076 120.570 0.075 0.000 2.329 129 I HA 0.125 4.319 4.170 0.040 0.000 0.295 129 I C 1.277 177.482 176.117 0.146 0.000 1.109 129 I CA -0.322 61.046 61.300 0.114 0.000 1.297 129 I CB -0.011 38.062 38.000 0.122 0.000 1.433 129 I HN -0.066 nan 8.210 nan 0.000 0.509 130 A N 6.009 128.959 122.820 0.217 0.000 2.095 130 A HA 0.070 4.414 4.320 0.040 0.000 0.212 130 A C 0.350 178.148 177.584 0.356 0.000 1.162 130 A CA 0.355 52.552 52.037 0.267 0.000 0.753 130 A CB 0.273 19.456 19.000 0.304 0.000 0.840 130 A HN 0.677 nan 8.150 nan 0.000 0.468 131 W N -2.184 119.186 121.300 0.116 0.000 3.707 131 W HA 0.489 5.172 4.660 0.039 0.000 0.294 131 W C -2.036 174.462 176.519 -0.034 0.000 1.248 131 W CA -1.464 55.843 57.345 -0.064 0.000 1.217 131 W CB 0.943 30.150 29.460 -0.421 0.000 1.306 131 W HN -0.029 nan 8.180 nan 0.000 0.532 132 c N 7.826 126.269 118.600 -0.262 0.000 2.407 132 c HA 0.815 5.409 4.570 0.040 0.000 0.328 132 c C -0.608 173.133 174.090 -0.582 0.000 1.137 132 c CA -0.287 55.845 56.329 -0.329 0.000 1.390 132 c CB -0.771 41.633 42.510 -0.177 0.000 1.989 132 c HN 0.441 nan 8.230 nan 0.000 0.432 133 V N 3.532 123.019 119.914 -0.712 0.000 3.001 133 V HA 0.902 5.046 4.120 0.040 0.000 0.314 133 V C -0.126 175.753 176.094 -0.357 0.000 1.099 133 V CA -0.499 61.404 62.300 -0.662 0.000 0.989 133 V CB 1.782 33.015 31.823 -0.983 0.000 1.040 133 V HN 0.724 nan 8.190 nan 0.000 0.434 134 S N 0.155 115.709 115.700 -0.244 0.000 2.536 134 S HA 0.660 5.154 4.470 0.040 0.000 0.287 134 S C 0.362 174.898 174.600 -0.106 0.000 1.101 134 S CA 0.253 58.368 58.200 -0.142 0.000 0.950 134 S CB 1.952 65.095 63.200 -0.095 0.000 1.056 134 S HN 1.311 nan 8.310 nan 0.000 0.481 135 T N 2.016 116.530 114.554 -0.067 0.000 3.132 135 T HA 0.375 4.750 4.350 0.040 0.000 0.274 135 T C 0.421 175.115 174.700 -0.010 0.000 1.011 135 T CA -0.308 61.773 62.100 -0.032 0.000 0.899 135 T CB -0.484 68.375 68.868 -0.015 0.000 1.089 135 T HN 0.495 nan 8.240 nan 0.000 0.543 136 L N 2.177 123.391 121.223 -0.015 0.000 2.525 136 L HA 0.248 4.613 4.340 0.040 0.000 0.278 136 L C 0.771 177.642 176.870 0.002 0.000 1.218 136 L CA -0.198 54.641 54.840 -0.002 0.000 0.878 136 L CB 0.087 42.142 42.059 -0.007 0.000 1.127 136 L HN 0.295 nan 8.230 nan 0.000 0.492 137 R N 2.172 122.679 120.500 0.011 0.000 3.875 137 R HA -0.196 4.168 4.340 0.040 0.000 0.321 137 R C 0.944 177.250 176.300 0.010 0.000 1.196 137 R CA 0.921 57.027 56.100 0.010 0.000 0.868 137 R CB -2.511 27.792 30.300 0.004 0.000 1.333 137 R HN 1.167 nan 8.270 nan 0.000 0.522 138 G N -0.399 108.410 108.800 0.014 0.000 2.148 138 G HA2 -0.401 3.583 3.960 0.040 0.000 0.254 138 G HA3 -0.401 3.583 3.960 0.040 0.000 0.254 138 G C -0.135 174.769 174.900 0.008 0.000 0.981 138 G CA 0.900 46.009 45.100 0.014 0.000 0.670 138 G HN 0.635 nan 8.290 nan 0.000 0.528 139 K N -0.363 120.038 120.400 0.002 0.000 2.323 139 K HA 0.743 5.087 4.320 0.040 0.000 0.259 139 K C -0.254 176.340 176.600 -0.009 0.000 0.947 139 K CA -1.117 55.169 56.287 -0.002 0.000 0.819 139 K CB 2.770 35.268 32.500 -0.003 0.000 1.109 139 K HN 0.154 nan 8.250 nan 0.000 0.429 140 V N 2.676 122.587 119.914 -0.005 0.000 2.427 140 V HA 0.248 4.392 4.120 0.040 0.000 0.268 140 V C -0.188 175.893 176.094 -0.022 0.000 1.046 140 V CA -0.254 62.036 62.300 -0.016 0.000 0.970 140 V CB 0.721 32.550 31.823 0.011 0.000 1.001 140 V HN 0.888 nan 8.190 nan 0.000 0.476 141 S N 3.151 118.820 115.700 -0.052 0.000 2.500 141 S HA 0.416 4.910 4.470 0.040 0.000 0.301 141 S C 0.454 174.998 174.600 -0.093 0.000 1.092 141 S CA -0.193 57.975 58.200 -0.052 0.000 1.030 141 S CB 1.929 65.100 63.200 -0.047 0.000 1.031 141 S HN 0.817 nan 8.310 nan 0.000 0.483 142 T N 3.353 117.870 114.554 -0.061 0.000 3.134 142 T HA 0.299 4.673 4.350 0.040 0.000 0.260 142 T C 0.052 174.699 174.700 -0.088 0.000 1.027 142 T CA -0.117 61.930 62.100 -0.088 0.000 0.913 142 T CB -0.413 68.477 68.868 0.037 0.000 1.046 142 T HN 0.569 nan 8.240 nan 0.000 0.553 143 K N 1.305 121.660 120.400 -0.075 0.000 2.401 143 K HA 0.223 4.567 4.320 0.040 0.000 0.278 143 K C 1.155 177.687 176.600 -0.113 0.000 1.018 143 K CA -0.297 55.945 56.287 -0.075 0.000 0.981 143 K CB 0.980 33.453 32.500 -0.046 0.000 0.933 143 K HN 0.223 nan 8.250 nan 0.000 0.477 144 L N 2.518 123.643 121.223 -0.163 0.000 2.042 144 L HA -0.241 4.123 4.340 0.040 0.000 0.210 144 L C 2.619 179.471 176.870 -0.030 0.000 1.076 144 L CA 1.429 56.112 54.840 -0.262 0.000 0.749 144 L CB -0.467 41.295 42.059 -0.495 0.000 0.893 144 L HN 0.690 nan 8.230 nan 0.000 0.432 145 R N 0.251 120.754 120.500 0.006 0.000 2.117 145 R HA -0.208 4.156 4.340 0.040 0.000 0.243 145 R C 1.527 177.842 176.300 0.024 0.000 1.143 145 R CA 2.123 58.249 56.100 0.043 0.000 0.968 145 R CB -0.169 30.143 30.300 0.021 0.000 0.863 145 R HN 0.381 nan 8.270 nan 0.000 0.444 146 D N -0.273 120.121 120.400 -0.010 0.000 2.240 146 D HA -0.063 4.602 4.640 0.040 0.000 0.206 146 D C 1.876 178.158 176.300 -0.029 0.000 0.963 146 D CA 1.128 55.115 54.000 -0.022 0.000 0.863 146 D CB -0.167 40.610 40.800 -0.038 0.000 0.973 146 D HN 0.483 nan 8.370 nan 0.000 0.501 147 c N 0.727 119.300 118.600 -0.045 0.000 2.539 147 c HA 0.620 5.214 4.570 0.040 0.000 0.268 147 c C 1.374 175.480 174.090 0.026 0.000 1.395 147 c CA -0.749 55.548 56.329 -0.054 0.000 1.757 147 c CB -1.107 41.325 42.510 -0.128 0.000 1.851 147 c HN 0.110 nan 8.230 nan 0.000 0.545 148 A N 1.795 124.672 122.820 0.094 0.000 2.498 148 A HA 0.334 4.679 4.320 0.040 0.000 0.239 148 A C 0.032 177.638 177.584 0.036 0.000 1.068 148 A CA 0.288 52.405 52.037 0.133 0.000 0.766 148 A CB 0.003 19.097 19.000 0.155 0.000 1.003 148 A HN 0.587 nan 8.150 nan 0.000 0.497 149 D N 1.153 121.557 120.400 0.006 0.000 2.358 149 D HA 0.168 4.832 4.640 0.040 0.000 0.258 149 D C 0.730 176.997 176.300 -0.055 0.000 1.223 149 D CA 0.431 54.413 54.000 -0.031 0.000 0.886 149 D CB 0.670 41.433 40.800 -0.061 0.000 1.120 149 D HN 0.535 nan 8.370 nan 0.000 0.482 150 Q N 2.607 122.382 119.800 -0.041 0.000 2.282 150 Q HA 0.074 4.438 4.340 0.040 0.000 0.206 150 Q C 0.897 176.866 176.000 -0.051 0.000 0.878 150 Q CA -0.152 55.625 55.803 -0.044 0.000 0.944 150 Q CB 0.730 29.454 28.738 -0.023 0.000 1.100 150 Q HN 0.465 nan 8.270 nan 0.000 0.509 151 N N -0.717 117.947 118.700 -0.061 0.000 2.672 151 N HA 0.000 4.764 4.740 0.040 0.000 0.229 151 N C 1.152 176.590 175.510 -0.120 0.000 1.043 151 N CA 1.456 54.480 53.050 -0.044 0.000 0.932 151 N CB 1.289 39.777 38.487 0.000 0.000 1.500 151 N HN 0.223 nan 8.380 nan 0.000 0.445 152 G N 0.437 109.120 108.800 -0.194 0.000 2.428 152 G HA2 -0.224 3.760 3.960 0.040 0.000 0.199 152 G HA3 -0.224 3.760 3.960 0.040 0.000 0.199 152 G C 0.907 175.769 174.900 -0.064 0.000 1.005 152 G CA 0.427 45.203 45.100 -0.540 0.000 0.671 152 G HN 0.526 nan 8.290 nan 0.000 0.485 153 H N 1.361 120.449 119.070 0.030 0.000 2.290 153 H HA -0.090 4.490 4.556 0.040 0.000 0.298 153 H C 2.754 178.143 175.328 0.101 0.000 1.087 153 H CA 2.776 58.891 56.048 0.111 0.000 1.291 153 H CB -0.571 29.226 29.762 0.057 0.000 1.369 153 H HN 0.434 nan 8.280 nan 0.000 0.492 154 G N -0.417 108.481 108.800 0.163 0.000 2.446 154 G HA2 -0.284 3.701 3.960 0.040 0.000 0.217 154 G HA3 -0.284 3.701 3.960 0.040 0.000 0.217 154 G C 1.799 176.709 174.900 0.018 0.000 1.168 154 G CA 1.433 46.580 45.100 0.077 0.000 0.771 154 G HN 0.424 nan 8.290 nan 0.000 0.551 155 T N -0.317 114.234 114.554 -0.006 0.000 2.759 155 T HA -0.136 4.238 4.350 0.040 0.000 0.269 155 T C 2.013 176.699 174.700 -0.022 0.000 1.042 155 T CA 1.317 63.390 62.100 -0.045 0.000 1.140 155 T CB -0.360 68.447 68.868 -0.101 0.000 0.864 155 T HN 0.414 nan 8.240 nan 0.000 0.455 156 H N 0.555 119.617 119.070 -0.014 0.000 2.326 156 H HA -0.012 4.568 4.556 0.040 0.000 0.301 156 H C 2.290 177.571 175.328 -0.079 0.000 1.081 156 H CA 1.410 57.466 56.048 0.014 0.000 1.334 156 H CB -0.330 29.498 29.762 0.109 0.000 1.385 156 H HN 0.161 nan 8.280 nan 0.000 0.504 157 V N 1.303 121.223 119.914 0.009 0.000 2.343 157 V HA -0.245 3.899 4.120 0.040 0.000 0.247 157 V C 2.869 178.915 176.094 -0.081 0.000 1.051 157 V CA 1.711 63.980 62.300 -0.052 0.000 1.036 157 V CB -0.511 31.268 31.823 -0.074 0.000 0.654 157 V HN 0.331 nan 8.190 nan 0.000 0.451 158 I N 0.655 121.184 120.570 -0.068 0.000 2.226 158 I HA -0.166 4.028 4.170 0.040 0.000 0.245 158 I C 2.583 178.629 176.117 -0.119 0.000 1.100 158 I CA 1.654 62.910 61.300 -0.074 0.000 1.374 158 I CB -0.872 37.099 38.000 -0.048 0.000 1.057 158 I HN 0.406 nan 8.210 nan 0.000 0.413 159 G N -0.002 108.698 108.800 -0.166 0.000 2.442 159 G HA2 -0.231 3.753 3.960 0.040 0.000 0.219 159 G HA3 -0.231 3.753 3.960 0.040 0.000 0.219 159 G C 1.651 176.431 174.900 -0.200 0.000 1.141 159 G CA 1.429 46.409 45.100 -0.200 0.000 0.763 159 G HN 0.289 nan 8.290 nan 0.000 0.554 160 T N 1.138 115.547 114.554 -0.242 0.000 2.867 160 T HA 0.017 4.391 4.350 0.040 0.000 0.268 160 T C 2.369 176.922 174.700 -0.245 0.000 1.057 160 T CA 0.798 62.718 62.100 -0.300 0.000 1.136 160 T CB -0.084 68.545 68.868 -0.399 0.000 0.874 160 T HN 0.291 nan 8.240 nan 0.000 0.466 161 I N 0.603 121.071 120.570 -0.169 0.000 2.233 161 I HA 0.025 4.219 4.170 0.040 0.000 0.243 161 I C 2.044 178.107 176.117 -0.091 0.000 1.093 161 I CA 1.092 62.327 61.300 -0.108 0.000 1.380 161 I CB -0.083 37.875 38.000 -0.070 0.000 1.067 161 I HN 0.159 nan 8.210 nan 0.000 0.413 162 A N 0.240 122.997 122.820 -0.104 0.000 2.569 162 A HA 0.646 4.990 4.320 0.040 0.000 0.284 162 A C 0.556 178.072 177.584 -0.112 0.000 0.948 162 A CA -0.206 51.771 52.037 -0.100 0.000 1.007 162 A CB -0.231 18.724 19.000 -0.075 0.000 1.232 162 A HN 0.150 nan 8.150 nan 0.000 0.530 163 A N 0.531 123.278 122.820 -0.122 0.000 2.540 163 A HA 0.493 4.837 4.320 0.040 0.000 0.239 163 A C 0.340 177.851 177.584 -0.122 0.000 1.061 163 A CA 0.155 52.126 52.037 -0.109 0.000 0.758 163 A CB -0.210 18.737 19.000 -0.088 0.000 0.991 163 A HN 0.589 nan 8.150 nan 0.000 0.502 164 L N 1.935 123.103 121.223 -0.092 0.000 2.461 164 L HA 0.058 4.422 4.340 0.040 0.000 0.272 164 L C 0.864 177.648 176.870 -0.144 0.000 1.197 164 L CA -0.309 54.463 54.840 -0.114 0.000 0.836 164 L CB 0.221 42.246 42.059 -0.057 0.000 1.105 164 L HN 0.771 nan 8.230 nan 0.000 0.477 165 N N 2.841 121.410 118.700 -0.219 0.000 2.439 165 N HA 0.151 4.915 4.740 0.040 0.000 0.243 165 N C -0.852 174.590 175.510 -0.114 0.000 1.088 165 N CA -0.174 52.740 53.050 -0.227 0.000 0.940 165 N CB -0.136 38.109 38.487 -0.403 0.000 1.180 165 N HN 0.746 nan 8.380 nan 0.000 0.505 166 N N 1.256 119.920 118.700 -0.060 0.000 3.662 166 N HA 0.262 5.026 4.740 0.040 0.000 0.343 166 N C -0.497 175.009 175.510 -0.007 0.000 1.583 166 N CA -0.409 52.625 53.050 -0.026 0.000 0.710 166 N CB 0.229 38.707 38.487 -0.015 0.000 2.746 166 N HN -0.041 nan 8.380 nan 0.000 0.577 167 D N -0.393 120.009 120.400 0.003 0.000 2.339 167 D HA 0.261 4.925 4.640 0.040 0.000 0.217 167 D C 0.152 176.455 176.300 0.005 0.000 1.050 167 D CA 0.303 54.307 54.000 0.006 0.000 0.856 167 D CB 0.284 41.089 40.800 0.009 0.000 0.922 167 D HN 0.570 nan 8.370 nan 0.000 0.518 168 I N -4.496 116.081 120.570 0.012 0.000 2.892 168 I HA 0.691 4.885 4.170 0.040 0.000 0.306 168 I C 0.923 177.036 176.117 -0.006 0.000 1.078 168 I CA -0.755 60.554 61.300 0.015 0.000 1.032 168 I CB 2.387 40.428 38.000 0.069 0.000 1.229 168 I HN 0.032 nan 8.210 nan 0.000 0.435 169 G N 3.036 111.762 108.800 -0.124 0.000 2.523 169 G HA2 -0.154 3.831 3.960 0.040 0.000 0.271 169 G HA3 -0.154 3.831 3.960 0.040 0.000 0.271 169 G C 0.033 174.783 174.900 -0.250 0.000 1.146 169 G CA 0.849 45.749 45.100 -0.334 0.000 0.961 169 G HN 1.751 nan 8.290 nan 0.000 0.549 170 V N -3.039 116.847 119.914 -0.048 0.000 3.624 170 V HA 0.964 5.108 4.120 0.040 0.000 0.297 170 V C 0.192 176.279 176.094 -0.011 0.000 1.319 170 V CA 0.123 62.406 62.300 -0.028 0.000 0.990 170 V CB 1.117 32.938 31.823 -0.003 0.000 1.247 170 V HN 2.315 nan 8.190 nan 0.000 0.476 171 V N -0.410 119.496 119.914 -0.013 0.000 2.924 171 V HA 0.795 4.939 4.120 0.040 0.000 0.300 171 V C 0.183 176.257 176.094 -0.035 0.000 1.227 171 V CA 0.501 62.768 62.300 -0.056 0.000 0.954 171 V CB 1.438 33.228 31.823 -0.056 0.000 1.055 171 V HN 1.561 nan 8.190 nan 0.000 0.429 172 G N 3.309 112.050 108.800 -0.098 0.000 2.580 172 G HA2 0.442 4.426 3.960 0.040 0.000 0.278 172 G HA3 0.442 4.426 3.960 0.040 0.000 0.278 172 G C 0.972 175.909 174.900 0.062 0.000 1.212 172 G CA 0.244 45.303 45.100 -0.067 0.000 0.939 172 G HN 0.934 nan 8.290 nan 0.000 0.513 173 V N 0.615 120.572 119.914 0.071 0.000 2.407 173 V HA 0.002 4.146 4.120 0.040 0.000 0.248 173 V C 1.928 178.197 176.094 0.293 0.000 1.055 173 V CA 2.238 64.667 62.300 0.215 0.000 1.049 173 V CB -0.528 31.355 31.823 0.099 0.000 0.662 173 V HN 0.841 nan 8.190 nan 0.000 0.455 174 A N 0.237 123.106 122.820 0.082 0.000 2.978 174 A HA 0.553 4.897 4.320 0.040 0.000 0.341 174 A C -1.639 175.870 177.584 -0.126 0.000 1.105 174 A CA -0.964 51.085 52.037 0.020 0.000 0.819 174 A CB 0.472 19.485 19.000 0.023 0.000 1.080 174 A HN 0.301 nan 8.150 nan 0.000 0.476 175 P HA 0.001 nan 4.420 nan 0.000 0.242 175 P C 1.045 178.202 177.300 -0.239 0.000 1.197 175 P CA 1.362 64.262 63.100 -0.334 0.000 0.765 175 P CB 0.286 31.624 31.700 -0.602 0.000 0.936 176 G N -0.534 108.151 108.800 -0.192 0.000 3.324 176 G HA2 0.120 4.104 3.960 0.040 0.000 0.251 176 G HA3 0.120 4.104 3.960 0.040 0.000 0.251 176 G C 0.032 174.884 174.900 -0.080 0.000 1.072 176 G CA 0.038 45.066 45.100 -0.121 0.000 0.787 176 G HN 0.193 nan 8.290 nan 0.000 0.537 177 V N 1.095 120.962 119.914 -0.077 0.000 2.637 177 V HA 0.196 4.340 4.120 0.040 0.000 0.296 177 V C 0.182 176.241 176.094 -0.058 0.000 1.046 177 V CA -0.405 61.858 62.300 -0.062 0.000 1.066 177 V CB 1.156 32.946 31.823 -0.054 0.000 0.968 177 V HN 0.438 nan 8.190 nan 0.000 0.483 178 Q N 5.576 125.336 119.800 -0.065 0.000 2.337 178 Q HA 0.313 4.677 4.340 0.040 0.000 0.270 178 Q C -0.656 175.299 176.000 -0.075 0.000 1.002 178 Q CA 0.076 55.847 55.803 -0.053 0.000 0.888 178 Q CB 0.940 29.638 28.738 -0.067 0.000 1.222 178 Q HN 0.522 nan 8.270 nan 0.000 0.400 179 I N 3.061 123.635 120.570 0.006 0.000 2.404 179 I HA 0.209 4.404 4.170 0.040 0.000 0.293 179 I C -0.835 175.424 176.117 0.238 0.000 0.992 179 I CA -0.824 60.502 61.300 0.043 0.000 1.149 179 I CB 1.022 39.051 38.000 0.047 0.000 1.315 179 I HN 0.529 nan 8.210 nan 0.000 0.446 180 Y N 3.486 123.850 120.300 0.108 0.000 2.404 180 Y HA 0.214 4.788 4.550 0.039 0.000 0.344 180 Y C 0.960 176.881 175.900 0.034 0.000 0.970 180 Y CA -1.055 57.136 58.100 0.151 0.000 1.180 180 Y CB 1.234 39.860 38.460 0.277 0.000 1.138 180 Y HN 0.431 nan 8.280 nan 0.000 0.510 181 S N 3.692 119.462 115.700 0.117 0.000 2.439 181 S HA 0.504 4.998 4.470 0.040 0.000 0.282 181 S C -0.691 173.845 174.600 -0.107 0.000 1.170 181 S CA -0.519 57.689 58.200 0.013 0.000 1.054 181 S CB -0.213 62.992 63.200 0.008 0.000 0.956 181 S HN 0.354 nan 8.310 nan 0.000 0.490 182 V N 7.251 127.121 119.914 -0.073 0.000 2.313 182 V HA 0.409 4.553 4.120 0.040 0.000 0.278 182 V C 0.393 176.440 176.094 -0.079 0.000 1.017 182 V CA -0.842 61.374 62.300 -0.140 0.000 0.823 182 V CB 0.862 32.637 31.823 -0.079 0.000 1.010 182 V HN 0.845 nan 8.190 nan 0.000 0.443 183 R N 4.108 124.549 120.500 -0.099 0.000 2.248 183 R HA 0.336 4.700 4.340 0.040 0.000 0.337 183 R C 0.593 176.873 176.300 -0.034 0.000 1.085 183 R CA -0.002 56.068 56.100 -0.050 0.000 0.934 183 R CB 0.813 31.084 30.300 -0.049 0.000 1.034 183 R HN 0.685 nan 8.270 nan 0.000 0.465 184 V N 2.608 122.518 119.914 -0.007 0.000 3.556 184 V HA 0.340 4.484 4.120 0.040 0.000 0.287 184 V C 0.047 176.151 176.094 0.016 0.000 1.422 184 V CA -0.146 62.158 62.300 0.007 0.000 1.038 184 V CB -0.102 31.731 31.823 0.017 0.000 0.850 184 V HN 0.447 nan 8.190 nan 0.000 0.437 185 L N 2.057 123.286 121.223 0.011 0.000 2.342 185 L HA 0.652 5.016 4.340 0.040 0.000 0.271 185 L C -0.202 176.668 176.870 -0.001 0.000 1.008 185 L CA -0.798 54.045 54.840 0.005 0.000 0.818 185 L CB 1.940 43.995 42.059 -0.007 0.000 1.296 185 L HN 0.308 nan 8.230 nan 0.000 0.427 186 D N 1.333 121.731 120.400 -0.003 0.000 2.469 186 D HA 0.257 4.921 4.640 0.040 0.000 0.278 186 D C 1.039 177.333 176.300 -0.010 0.000 1.231 186 D CA -0.102 53.895 54.000 -0.005 0.000 1.075 186 D CB 0.564 41.363 40.800 -0.001 0.000 1.121 186 D HN 0.485 nan 8.370 nan 0.000 0.571 187 A N -0.739 122.075 122.820 -0.009 0.000 1.978 187 A HA -0.195 4.150 4.320 0.040 0.000 0.220 187 A C 2.033 179.609 177.584 -0.012 0.000 1.170 187 A CA 1.998 54.028 52.037 -0.012 0.000 0.636 187 A CB -0.877 18.117 19.000 -0.010 0.000 0.810 187 A HN 0.652 nan 8.150 nan 0.000 0.448 188 R N -1.260 119.232 120.500 -0.013 0.000 2.317 188 R HA 0.330 4.694 4.340 0.040 0.000 0.208 188 R C 1.034 177.314 176.300 -0.034 0.000 0.914 188 R CA 0.800 56.890 56.100 -0.017 0.000 1.060 188 R CB -0.542 29.751 30.300 -0.012 0.000 1.015 188 R HN 0.762 nan 8.270 nan 0.000 0.498 189 G N 0.414 109.187 108.800 -0.045 0.000 2.136 189 G HA2 -0.277 3.708 3.960 0.040 0.000 0.242 189 G HA3 -0.277 3.708 3.960 0.040 0.000 0.242 189 G C -0.191 174.665 174.900 -0.074 0.000 0.989 189 G CA 0.312 45.357 45.100 -0.091 0.000 0.682 189 G HN 0.383 nan 8.290 nan 0.000 0.522 190 S N -0.499 115.182 115.700 -0.032 0.000 2.565 190 S HA 0.819 5.313 4.470 0.040 0.000 0.290 190 S C 0.470 175.079 174.600 0.014 0.000 1.150 190 S CA 0.238 58.435 58.200 -0.006 0.000 1.058 190 S CB 1.767 64.968 63.200 0.003 0.000 1.032 190 S HN 1.534 nan 8.310 nan 0.000 0.510 191 G N 0.987 109.814 108.800 0.044 0.000 2.733 191 G HA2 0.518 4.502 3.960 0.040 0.000 0.297 191 G HA3 0.518 4.502 3.960 0.040 0.000 0.297 191 G C -0.869 174.106 174.900 0.124 0.000 1.422 191 G CA -0.713 44.427 45.100 0.067 0.000 0.942 191 G HN 0.753 nan 8.290 nan 0.000 0.510 192 S N 0.492 116.268 115.700 0.126 0.000 2.584 192 S HA 0.271 4.766 4.470 0.040 0.000 0.273 192 S C 0.814 175.587 174.600 0.288 0.000 1.311 192 S CA -0.582 57.730 58.200 0.187 0.000 1.034 192 S CB 1.055 64.333 63.200 0.130 0.000 0.939 192 S HN 0.564 nan 8.310 nan 0.000 0.513 193 Y N 1.640 122.005 120.300 0.107 0.000 2.256 193 Y HA -0.238 4.333 4.550 0.035 0.000 0.288 193 Y C 3.069 179.106 175.900 0.228 0.000 1.155 193 Y CA 1.201 59.383 58.100 0.137 0.000 1.203 193 Y CB -0.259 38.284 38.460 0.138 0.000 0.980 193 Y HN 0.923 nan 8.280 nan 0.000 0.530 194 S N -0.239 115.709 115.700 0.413 0.000 2.368 194 S HA -0.212 4.282 4.470 0.040 0.000 0.225 194 S C 1.445 176.161 174.600 0.194 0.000 1.030 194 S CA 1.624 60.006 58.200 0.302 0.000 0.999 194 S CB -0.472 62.807 63.200 0.132 0.000 0.844 194 S HN 0.378 nan 8.310 nan 0.000 0.459 195 D N 1.739 122.226 120.400 0.144 0.000 2.144 195 D HA 0.095 4.759 4.640 0.040 0.000 0.200 195 D C 1.898 178.247 176.300 0.081 0.000 0.978 195 D CA 0.843 54.897 54.000 0.089 0.000 0.833 195 D CB -0.401 40.437 40.800 0.064 0.000 0.961 195 D HN 0.467 nan 8.370 nan 0.000 0.470 196 I N 1.048 121.671 120.570 0.089 0.000 2.252 196 I HA -0.219 3.975 4.170 0.040 0.000 0.245 196 I C 2.441 178.594 176.117 0.059 0.000 1.102 196 I CA 0.970 62.297 61.300 0.044 0.000 1.385 196 I CB -0.194 37.791 38.000 -0.026 0.000 1.064 196 I HN -0.079 nan 8.210 nan 0.000 0.414 197 A N 1.070 123.956 122.820 0.110 0.000 1.902 197 A HA -0.148 4.196 4.320 0.040 0.000 0.217 197 A C 2.300 179.957 177.584 0.120 0.000 1.181 197 A CA 1.416 53.533 52.037 0.134 0.000 0.623 197 A CB -0.813 18.355 19.000 0.279 0.000 0.818 197 A HN 0.376 nan 8.150 nan 0.000 0.443 198 I N -0.179 120.460 120.570 0.115 0.000 2.226 198 I HA -0.220 3.974 4.170 0.040 0.000 0.245 198 I C 2.700 178.855 176.117 0.064 0.000 1.100 198 I CA 1.100 62.449 61.300 0.081 0.000 1.374 198 I CB -0.680 37.358 38.000 0.062 0.000 1.057 198 I HN 0.394 nan 8.210 nan 0.000 0.413 199 G N 1.370 110.201 108.800 0.051 0.000 2.446 199 G HA2 -0.231 3.753 3.960 0.040 0.000 0.217 199 G HA3 -0.231 3.753 3.960 0.040 0.000 0.217 199 G C 1.688 176.629 174.900 0.068 0.000 1.168 199 G CA 0.821 45.943 45.100 0.036 0.000 0.771 199 G HN 0.338 nan 8.290 nan 0.000 0.551 200 I N 0.509 121.124 120.570 0.075 0.000 2.226 200 I HA -0.165 4.030 4.170 0.040 0.000 0.245 200 I C 2.645 178.823 176.117 0.102 0.000 1.100 200 I CA 1.632 62.985 61.300 0.088 0.000 1.374 200 I CB -0.266 37.779 38.000 0.076 0.000 1.057 200 I HN 0.315 nan 8.210 nan 0.000 0.413 201 E N 0.633 120.890 120.200 0.095 0.000 2.085 201 E HA -0.276 4.098 4.350 0.040 0.000 0.194 201 E C 2.247 178.922 176.600 0.124 0.000 0.994 201 E CA 1.275 57.732 56.400 0.096 0.000 0.801 201 E CB 0.087 29.838 29.700 0.085 0.000 0.743 201 E HN 0.375 nan 8.360 nan 0.000 0.453 202 Q N -0.125 119.760 119.800 0.140 0.000 2.124 202 Q HA -0.133 4.231 4.340 0.040 0.000 0.202 202 Q C 2.135 178.334 176.000 0.333 0.000 0.977 202 Q CA 1.448 57.389 55.803 0.230 0.000 0.850 202 Q CB -0.422 28.404 28.738 0.146 0.000 0.901 202 Q HN 0.419 nan 8.270 nan 0.000 0.429 203 A N 0.385 123.365 122.820 0.268 0.000 1.969 203 A HA -0.102 4.242 4.320 0.040 0.000 0.218 203 A C 2.123 179.861 177.584 0.257 0.000 1.169 203 A CA 0.877 53.113 52.037 0.332 0.000 0.635 203 A CB -0.457 18.689 19.000 0.243 0.000 0.810 203 A HN 0.306 nan 8.150 nan 0.000 0.445 204 I N -0.659 120.014 120.570 0.171 0.000 2.277 204 I HA -0.165 4.029 4.170 0.040 0.000 0.243 204 I C 2.291 178.464 176.117 0.094 0.000 1.094 204 I CA 0.816 62.185 61.300 0.115 0.000 1.393 204 I CB -0.326 37.724 38.000 0.083 0.000 1.078 204 I HN 0.238 nan 8.210 nan 0.000 0.417 205 L N 0.558 121.838 121.223 0.094 0.000 2.056 205 L HA 0.018 4.382 4.340 0.040 0.000 0.207 205 L C 1.392 178.245 176.870 -0.029 0.000 1.078 205 L CA 0.886 55.751 54.840 0.043 0.000 0.749 205 L CB -1.226 40.868 42.059 0.059 0.000 0.901 205 L HN 0.515 nan 8.230 nan 0.000 0.433 206 G N -0.714 108.063 108.800 -0.038 0.000 2.796 206 G HA2 -0.233 3.751 3.960 0.040 0.000 0.226 206 G HA3 -0.233 3.751 3.960 0.040 0.000 0.226 206 G C -2.045 172.293 174.900 -0.937 0.000 1.381 206 G CA -0.287 44.555 45.100 -0.429 0.000 0.867 206 G HN 0.055 nan 8.290 nan 0.000 0.552 207 P HA -0.060 nan 4.420 nan 0.000 0.216 207 P C 1.387 178.372 177.300 -0.525 0.000 1.150 207 P CA 2.065 64.383 63.100 -1.302 0.000 0.843 207 P CB -0.119 30.900 31.700 -1.136 0.000 0.787 208 D N -1.969 118.211 120.400 -0.366 0.000 2.349 208 D HA 0.044 4.708 4.640 0.040 0.000 0.224 208 D C 1.436 177.663 176.300 -0.122 0.000 1.029 208 D CA 0.780 54.664 54.000 -0.193 0.000 0.879 208 D CB -1.173 39.540 40.800 -0.145 0.000 0.906 208 D HN 0.217 nan 8.370 nan 0.000 0.528 209 G N -0.725 108.004 108.800 -0.119 0.000 2.168 209 G HA2 -0.235 3.749 3.960 0.040 0.000 0.263 209 G HA3 -0.235 3.749 3.960 0.040 0.000 0.263 209 G C 0.030 174.916 174.900 -0.023 0.000 0.977 209 G CA 0.508 45.584 45.100 -0.039 0.000 0.659 209 G HN 0.465 nan 8.290 nan 0.000 0.533 210 V N -0.211 119.680 119.914 -0.039 0.000 2.531 210 V HA 0.725 4.869 4.120 0.040 0.000 0.301 210 V C 1.192 177.276 176.094 -0.016 0.000 1.034 210 V CA -0.012 62.276 62.300 -0.022 0.000 0.865 210 V CB 1.212 33.019 31.823 -0.026 0.000 0.995 210 V HN 0.682 nan 8.190 nan 0.000 0.424 211 A N 3.080 125.900 122.820 -0.000 0.000 1.858 211 A HA -0.065 4.280 4.320 0.040 0.000 0.216 211 A C 1.029 178.613 177.584 0.001 0.000 1.190 211 A CA 2.035 54.076 52.037 0.008 0.000 0.617 211 A CB -0.125 18.884 19.000 0.015 0.000 0.827 211 A HN 0.816 nan 8.150 nan 0.000 0.443 212 D N -1.628 118.771 120.400 -0.002 0.000 2.405 212 D HA 0.294 4.958 4.640 0.040 0.000 0.264 212 D C 0.613 176.909 176.300 -0.006 0.000 1.240 212 D CA -0.347 53.652 54.000 -0.002 0.000 0.893 212 D CB 0.360 41.160 40.800 0.001 0.000 1.198 212 D HN 0.182 nan 8.370 nan 0.000 0.514 213 K N 0.517 120.911 120.400 -0.010 0.000 2.103 213 K HA -0.127 4.217 4.320 0.040 0.000 0.207 213 K C 0.806 177.401 176.600 -0.008 0.000 1.048 213 K CA 1.521 57.800 56.287 -0.013 0.000 0.930 213 K CB 0.254 32.743 32.500 -0.019 0.000 0.716 213 K HN 0.415 nan 8.250 nan 0.000 0.444 214 D N -1.346 119.051 120.400 -0.005 0.000 2.340 214 D HA 0.049 4.714 4.640 0.040 0.000 0.217 214 D C 0.898 177.198 176.300 -0.000 0.000 1.081 214 D CA 0.493 54.492 54.000 -0.002 0.000 0.842 214 D CB 0.200 41.001 40.800 0.001 0.000 0.934 214 D HN 0.213 nan 8.370 nan 0.000 0.511 215 G N 2.009 110.809 108.800 -0.000 0.000 2.179 215 G HA2 -0.326 3.658 3.960 0.040 0.000 0.257 215 G HA3 -0.326 3.658 3.960 0.040 0.000 0.257 215 G C 0.424 175.325 174.900 0.002 0.000 1.010 215 G CA 0.624 45.725 45.100 0.000 0.000 0.736 215 G HN 0.544 nan 8.290 nan 0.000 0.513 216 D N -0.951 119.451 120.400 0.003 0.000 2.339 216 D HA 0.361 5.025 4.640 0.040 0.000 0.217 216 D C 1.895 178.197 176.300 0.003 0.000 1.050 216 D CA 0.581 54.583 54.000 0.004 0.000 0.856 216 D CB -0.552 40.252 40.800 0.007 0.000 0.922 216 D HN 1.461 nan 8.370 nan 0.000 0.518 217 G N 0.264 109.065 108.800 0.002 0.000 2.189 217 G HA2 -0.255 3.729 3.960 0.040 0.000 0.267 217 G HA3 -0.255 3.729 3.960 0.040 0.000 0.267 217 G C -0.031 174.868 174.900 -0.002 0.000 0.975 217 G CA 0.405 45.505 45.100 -0.001 0.000 0.644 217 G HN 0.364 nan 8.290 nan 0.000 0.537 218 I N 0.757 121.329 120.570 0.003 0.000 2.315 218 I HA 0.534 4.728 4.170 0.040 0.000 0.291 218 I C 1.268 177.388 176.117 0.004 0.000 1.006 218 I CA -0.935 60.369 61.300 0.006 0.000 1.265 218 I CB 0.904 38.916 38.000 0.019 0.000 1.387 218 I HN 0.055 nan 8.210 nan 0.000 0.475 219 I N 3.495 124.064 120.570 -0.001 0.000 3.809 219 I HA 0.248 4.442 4.170 0.040 0.000 0.245 219 I C 1.156 177.271 176.117 -0.004 0.000 1.119 219 I CA 0.012 61.312 61.300 -0.000 0.000 1.597 219 I CB -0.003 37.998 38.000 0.002 0.000 1.605 219 I HN 0.560 nan 8.210 nan 0.000 0.441 220 A N 1.054 123.868 122.820 -0.009 0.000 2.511 220 A HA 0.386 4.730 4.320 0.040 0.000 0.242 220 A C 1.218 178.796 177.584 -0.010 0.000 1.069 220 A CA 0.833 52.859 52.037 -0.018 0.000 0.763 220 A CB -0.562 18.424 19.000 -0.025 0.000 1.001 220 A HN 0.951 nan 8.150 nan 0.000 0.498 221 G N 1.418 110.201 108.800 -0.030 0.000 2.205 221 G HA2 -0.230 3.755 3.960 0.040 0.000 0.261 221 G HA3 -0.230 3.755 3.960 0.040 0.000 0.261 221 G C 0.152 175.076 174.900 0.041 0.000 0.980 221 G CA 0.490 45.589 45.100 -0.002 0.000 0.632 221 G HN 1.027 nan 8.290 nan 0.000 0.533 222 D N 1.270 121.681 120.400 0.019 0.000 2.325 222 D HA 0.390 5.054 4.640 0.040 0.000 0.251 222 D C -0.278 176.025 176.300 0.004 0.000 1.196 222 D CA -1.735 52.287 54.000 0.036 0.000 0.866 222 D CB 1.500 42.313 40.800 0.022 0.000 1.101 222 D HN 0.181 nan 8.370 nan 0.000 0.476 223 P HA -0.082 nan 4.420 nan 0.000 0.226 223 P C 0.744 178.043 177.300 -0.001 0.000 1.153 223 P CA 0.541 63.642 63.100 0.001 0.000 0.777 223 P CB 0.501 32.243 31.700 0.071 0.000 0.794 224 D N -0.581 119.825 120.400 0.009 0.000 2.269 224 D HA -0.056 4.608 4.640 0.040 0.000 0.208 224 D C 0.458 176.750 176.300 -0.014 0.000 0.963 224 D CA 0.718 54.717 54.000 -0.001 0.000 0.864 224 D CB 0.016 40.819 40.800 0.005 0.000 0.936 224 D HN 0.048 nan 8.370 nan 0.000 0.505 225 D N -0.772 119.619 120.400 -0.016 0.000 2.442 225 D HA 0.145 4.809 4.640 0.040 0.000 0.254 225 D C -0.126 176.158 176.300 -0.027 0.000 1.069 225 D CA -0.297 53.689 54.000 -0.022 0.000 1.017 225 D CB 1.451 42.243 40.800 -0.013 0.000 1.172 225 D HN 0.154 nan 8.370 nan 0.000 0.561 226 D N -1.568 118.817 120.400 -0.024 0.000 2.571 226 D HA 0.233 4.897 4.640 0.040 0.000 0.239 226 D C 0.078 176.433 176.300 0.091 0.000 1.267 226 D CA -0.473 53.530 54.000 0.006 0.000 0.823 226 D CB -0.155 40.612 40.800 -0.055 0.000 1.056 226 D HN 0.295 nan 8.370 nan 0.000 0.494 227 A N 0.644 123.498 122.820 0.057 0.000 2.498 227 A HA 0.526 4.870 4.320 0.040 0.000 0.239 227 A C 0.924 178.555 177.584 0.077 0.000 1.068 227 A CA 0.040 52.138 52.037 0.101 0.000 0.766 227 A CB 0.092 19.120 19.000 0.048 0.000 1.003 227 A HN 0.481 nan 8.150 nan 0.000 0.497 228 A N 1.468 124.361 122.820 0.122 0.000 2.466 228 A HA 0.401 4.745 4.320 0.040 0.000 0.238 228 A C 0.651 178.216 177.584 -0.031 0.000 1.074 228 A CA 0.273 52.284 52.037 -0.043 0.000 0.774 228 A CB -0.007 19.017 19.000 0.040 0.000 1.015 228 A HN 0.860 nan 8.150 nan 0.000 0.498 229 E N -0.325 119.833 120.200 -0.070 0.000 2.431 229 E HA 0.233 4.607 4.350 0.040 0.000 0.200 229 E C -0.497 176.092 176.600 -0.018 0.000 0.995 229 E CA 0.510 56.884 56.400 -0.043 0.000 0.915 229 E CB 0.683 30.347 29.700 -0.060 0.000 0.930 229 E HN 0.362 nan 8.360 nan 0.000 0.496 230 V N 1.238 121.143 119.914 -0.015 0.000 2.709 230 V HA 0.433 4.577 4.120 0.040 0.000 0.308 230 V C -0.572 175.544 176.094 0.036 0.000 1.062 230 V CA -0.753 61.555 62.300 0.014 0.000 0.901 230 V CB 2.221 34.048 31.823 0.008 0.000 1.003 230 V HN -0.019 nan 8.190 nan 0.000 0.425 231 I N 2.738 123.346 120.570 0.063 0.000 2.406 231 I HA 0.486 4.681 4.170 0.040 0.000 0.290 231 I C -0.070 176.094 176.117 0.079 0.000 0.999 231 I CA -0.108 61.240 61.300 0.079 0.000 1.124 231 I CB 2.024 40.081 38.000 0.095 0.000 1.289 231 I HN 0.604 nan 8.210 nan 0.000 0.441 232 S N 7.659 123.402 115.700 0.072 0.000 2.530 232 S HA 0.636 5.130 4.470 0.040 0.000 0.322 232 S C -0.535 174.110 174.600 0.075 0.000 1.085 232 S CA -0.610 57.633 58.200 0.071 0.000 1.096 232 S CB 0.550 63.783 63.200 0.055 0.000 0.988 232 S HN 0.511 nan 8.310 nan 0.000 0.466 233 M N 3.989 123.638 119.600 0.081 0.000 2.016 233 M HA 0.259 4.763 4.480 0.040 0.000 0.315 233 M C -0.064 176.291 176.300 0.092 0.000 0.930 233 M CA -0.264 55.083 55.300 0.080 0.000 0.899 233 M CB 1.469 34.108 32.600 0.066 0.000 1.401 233 M HN 0.420 nan 8.290 nan 0.000 0.386 234 S N 4.319 120.090 115.700 0.119 0.000 3.811 234 S HA 0.384 4.878 4.470 0.040 0.000 0.205 234 S C -0.454 174.254 174.600 0.179 0.000 1.445 234 S CA -0.362 57.936 58.200 0.163 0.000 1.097 234 S CB -1.023 62.290 63.200 0.189 0.000 1.350 234 S HN 0.547 nan 8.310 nan 0.000 0.471 235 L N -2.703 118.579 121.223 0.099 0.000 2.775 235 L HA 1.047 5.411 4.340 0.040 0.000 0.263 235 L C -0.519 176.373 176.870 0.036 0.000 1.017 235 L CA -0.787 54.085 54.840 0.054 0.000 0.891 235 L CB 0.976 43.056 42.059 0.035 0.000 1.482 235 L HN 0.072 nan 8.230 nan 0.000 0.410 236 G N -1.627 107.194 108.800 0.034 0.000 2.601 236 G HA2 0.762 4.746 3.960 0.040 0.000 0.291 236 G HA3 0.762 4.746 3.960 0.040 0.000 0.291 236 G C -1.415 173.547 174.900 0.102 0.000 1.456 236 G CA -0.136 44.990 45.100 0.044 0.000 0.804 236 G HN 1.173 nan 8.290 nan 0.000 0.499 237 G N -0.739 108.167 108.800 0.178 0.000 2.690 237 G HA2 0.751 4.736 3.960 0.040 0.000 0.291 237 G HA3 0.751 4.736 3.960 0.040 0.000 0.291 237 G C -2.118 172.959 174.900 0.295 0.000 1.403 237 G CA -0.960 44.311 45.100 0.287 0.000 0.864 237 G HN 0.409 nan 8.290 nan 0.000 0.480 238 P HA 0.179 nan 4.420 nan 0.000 0.235 238 P C 0.797 178.201 177.300 0.173 0.000 1.177 238 P CA 0.548 63.764 63.100 0.194 0.000 0.785 238 P CB 0.497 32.249 31.700 0.087 0.000 0.885 239 A N 0.880 123.758 122.820 0.096 0.000 2.363 239 A HA 0.330 4.674 4.320 0.040 0.000 0.270 239 A C -0.292 177.135 177.584 -0.263 0.000 1.121 239 A CA -0.178 51.795 52.037 -0.107 0.000 0.800 239 A CB -0.092 18.723 19.000 -0.309 0.000 1.052 239 A HN -0.068 nan 8.150 nan 0.000 0.493 240 D N 1.881 121.985 120.400 -0.493 0.000 2.472 240 D HA 0.336 5.000 4.640 0.040 0.000 0.234 240 D C -1.267 174.929 176.300 -0.173 0.000 1.088 240 D CA -0.292 53.319 54.000 -0.649 0.000 0.882 240 D CB 0.537 40.778 40.800 -0.932 0.000 1.037 240 D HN 0.346 nan 8.370 nan 0.000 0.520 241 D N 1.501 121.894 120.400 -0.012 0.000 2.233 241 D HA 0.056 4.720 4.640 0.040 0.000 0.240 241 D C 1.434 177.736 176.300 0.003 0.000 1.074 241 D CA -0.271 53.732 54.000 0.006 0.000 0.838 241 D CB 2.043 42.839 40.800 -0.006 0.000 1.124 241 D HN 0.346 nan 8.370 nan 0.000 0.475 242 S N 2.804 118.552 115.700 0.080 0.000 2.374 242 S HA -0.313 4.181 4.470 0.040 0.000 0.227 242 S C 2.027 176.687 174.600 0.100 0.000 1.037 242 S CA 1.384 59.653 58.200 0.115 0.000 1.024 242 S CB -0.766 62.507 63.200 0.122 0.000 0.861 242 S HN 0.669 nan 8.310 nan 0.000 0.456 243 Y N 1.449 121.797 120.300 0.081 0.000 2.242 243 Y HA 0.160 4.716 4.550 0.011 0.000 0.291 243 Y C 2.242 178.184 175.900 0.070 0.000 1.137 243 Y CA 0.732 58.869 58.100 0.060 0.000 1.181 243 Y CB -0.872 37.623 38.460 0.059 0.000 0.989 243 Y HN 0.303 nan 8.280 nan 0.000 0.527 244 L N -0.408 120.386 121.223 -0.715 0.000 2.056 244 L HA -0.128 4.236 4.340 0.040 0.000 0.207 244 L C 2.344 179.128 176.870 -0.143 0.000 1.078 244 L CA 1.678 56.260 54.840 -0.431 0.000 0.749 244 L CB -1.401 40.402 42.059 -0.426 0.000 0.901 244 L HN 0.372 nan 8.230 nan 0.000 0.433 245 Y N 0.952 121.052 120.300 -0.334 0.000 2.128 245 Y HA -0.277 4.287 4.550 0.023 0.000 0.284 245 Y C 2.324 178.046 175.900 -0.297 0.000 1.154 245 Y CA 1.865 59.644 58.100 -0.535 0.000 1.149 245 Y CB -0.710 37.397 38.460 -0.589 0.000 0.976 245 Y HN 0.360 nan 8.280 nan 0.000 0.505 246 D N -0.438 119.843 120.400 -0.198 0.000 2.133 246 D HA -0.237 4.427 4.640 0.040 0.000 0.195 246 D C 2.207 178.430 176.300 -0.129 0.000 0.997 246 D CA 1.756 55.644 54.000 -0.187 0.000 0.840 246 D CB -0.403 40.373 40.800 -0.040 0.000 0.947 246 D HN 0.369 nan 8.370 nan 0.000 0.452 247 M N 0.294 119.859 119.600 -0.059 0.000 2.099 247 M HA -0.075 4.429 4.480 0.040 0.000 0.262 247 M C 1.802 178.091 176.300 -0.018 0.000 1.067 247 M CA 0.896 56.192 55.300 -0.007 0.000 1.124 247 M CB -0.274 32.351 32.600 0.042 0.000 1.353 247 M HN -0.100 nan 8.290 nan 0.000 0.410 248 I N 0.160 120.704 120.570 -0.042 0.000 2.145 248 I HA -0.338 3.856 4.170 0.040 0.000 0.244 248 I C 2.404 178.503 176.117 -0.031 0.000 1.075 248 I CA 1.828 63.124 61.300 -0.005 0.000 1.332 248 I CB -1.284 36.724 38.000 0.014 0.000 1.033 248 I HN 0.336 nan 8.210 nan 0.000 0.410 249 I N 0.197 120.651 120.570 -0.194 0.000 2.286 249 I HA -0.290 3.905 4.170 0.040 0.000 0.248 249 I C 2.664 178.774 176.117 -0.011 0.000 1.115 249 I CA 1.037 62.237 61.300 -0.166 0.000 1.392 249 I CB -0.338 37.439 38.000 -0.372 0.000 1.065 249 I HN 0.293 nan 8.210 nan 0.000 0.418 250 Q N 0.458 120.246 119.800 -0.021 0.000 2.079 250 Q HA -0.128 4.237 4.340 0.040 0.000 0.200 250 Q C 2.523 178.552 176.000 0.048 0.000 0.974 250 Q CA 1.793 57.605 55.803 0.015 0.000 0.840 250 Q CB -0.481 28.265 28.738 0.013 0.000 0.898 250 Q HN 0.574 nan 8.270 nan 0.000 0.430 251 A N 0.113 122.973 122.820 0.066 0.000 1.902 251 A HA -0.220 4.125 4.320 0.040 0.000 0.217 251 A C 2.018 179.664 177.584 0.104 0.000 1.181 251 A CA 1.452 53.540 52.037 0.084 0.000 0.623 251 A CB -0.941 18.117 19.000 0.098 0.000 0.818 251 A HN 0.417 nan 8.150 nan 0.000 0.443 252 Y N 1.254 121.557 120.300 0.006 0.000 2.128 252 Y HA -0.205 4.371 4.550 0.043 0.000 0.284 252 Y C 2.201 178.103 175.900 0.003 0.000 1.154 252 Y CA 2.143 60.250 58.100 0.012 0.000 1.149 252 Y CB -0.218 38.248 38.460 0.011 0.000 0.976 252 Y HN 0.330 nan 8.280 nan 0.000 0.505 253 N N 0.066 118.798 118.700 0.054 0.000 2.459 253 N HA -0.076 4.688 4.740 0.040 0.000 0.181 253 N C 1.576 177.053 175.510 -0.056 0.000 1.046 253 N CA 0.913 53.948 53.050 -0.024 0.000 0.904 253 N CB -0.175 38.336 38.487 0.040 0.000 0.964 253 N HN 0.464 nan 8.380 nan 0.000 0.444 254 A N 0.198 122.997 122.820 -0.034 0.000 2.235 254 A HA 0.293 4.637 4.320 0.040 0.000 0.208 254 A C 1.493 179.042 177.584 -0.057 0.000 1.172 254 A CA 0.906 52.926 52.037 -0.028 0.000 0.786 254 A CB -0.224 18.778 19.000 0.004 0.000 0.804 254 A HN 0.301 nan 8.150 nan 0.000 0.479 255 G N -1.055 107.672 108.800 -0.121 0.000 2.132 255 G HA2 -0.201 3.783 3.960 0.040 0.000 0.234 255 G HA3 -0.201 3.783 3.960 0.040 0.000 0.234 255 G C 0.021 174.858 174.900 -0.106 0.000 0.989 255 G CA 0.164 45.175 45.100 -0.147 0.000 0.676 255 G HN 0.457 nan 8.290 nan 0.000 0.522 256 I N 1.150 121.682 120.570 -0.064 0.000 2.365 256 I HA 0.354 4.548 4.170 0.040 0.000 0.291 256 I C 0.864 176.996 176.117 0.025 0.000 1.004 256 I CA -1.012 60.285 61.300 -0.006 0.000 1.311 256 I CB 1.642 39.663 38.000 0.034 0.000 1.401 256 I HN -0.121 nan 8.210 nan 0.000 0.491 257 V N 7.763 127.695 119.914 0.030 0.000 2.508 257 V HA 0.214 4.358 4.120 0.040 0.000 0.281 257 V C 0.260 176.414 176.094 0.100 0.000 1.041 257 V CA -0.057 62.285 62.300 0.070 0.000 1.016 257 V CB 0.662 32.510 31.823 0.042 0.000 0.984 257 V HN 0.431 nan 8.190 nan 0.000 0.478 258 I N 5.556 126.214 120.570 0.148 0.000 2.354 258 I HA 0.546 4.740 4.170 0.040 0.000 0.292 258 I C -0.524 175.678 176.117 0.142 0.000 0.989 258 I CA -0.603 60.784 61.300 0.144 0.000 1.188 258 I CB 1.806 39.908 38.000 0.172 0.000 1.342 258 I HN 0.272 nan 8.210 nan 0.000 0.457 259 V N 4.874 124.860 119.914 0.120 0.000 2.588 259 V HA 0.905 5.049 4.120 0.040 0.000 0.304 259 V C -0.179 175.980 176.094 0.108 0.000 1.042 259 V CA -0.503 61.868 62.300 0.118 0.000 0.877 259 V CB 1.604 33.490 31.823 0.104 0.000 0.996 259 V HN 0.880 nan 8.190 nan 0.000 0.425 260 A N 2.948 125.833 122.820 0.108 0.000 2.572 260 A HA 0.947 5.291 4.320 0.040 0.000 0.295 260 A C -0.282 177.354 177.584 0.087 0.000 1.072 260 A CA -0.242 51.850 52.037 0.090 0.000 0.691 260 A CB 1.630 20.676 19.000 0.076 0.000 1.291 260 A HN 1.603 nan 8.150 nan 0.000 0.404 261 A N 0.734 123.605 122.820 0.085 0.000 2.462 261 A HA 0.492 4.836 4.320 0.040 0.000 0.243 261 A C 1.425 179.048 177.584 0.065 0.000 1.076 261 A CA 0.423 52.515 52.037 0.092 0.000 0.773 261 A CB -0.041 19.023 19.000 0.107 0.000 1.010 261 A HN 2.066 nan 8.150 nan 0.000 0.493 262 S N 1.967 117.710 115.700 0.071 0.000 2.428 262 S HA 0.407 4.901 4.470 0.040 0.000 0.230 262 S C 1.009 175.624 174.600 0.025 0.000 1.014 262 S CA 0.794 59.014 58.200 0.034 0.000 0.957 262 S CB -0.638 62.587 63.200 0.041 0.000 0.784 262 S HN 2.667 nan 8.310 nan 0.000 0.499 263 G N 0.549 109.389 108.800 0.067 0.000 2.406 263 G HA2 0.040 4.024 3.960 0.040 0.000 0.680 263 G HA3 0.040 4.024 3.960 0.040 0.000 0.680 263 G C -0.916 174.058 174.900 0.123 0.000 1.338 263 G CA -0.457 44.683 45.100 0.066 0.000 0.941 263 G HN 0.153 nan 8.290 nan 0.000 0.633 264 N N -0.178 118.582 118.700 0.101 0.000 2.338 264 N HA 0.271 5.035 4.740 0.040 0.000 0.251 264 N C 0.699 176.287 175.510 0.130 0.000 1.199 264 N CA 0.072 53.211 53.050 0.148 0.000 0.879 264 N CB 1.173 39.619 38.487 -0.067 0.000 1.159 264 N HN 0.577 nan 8.380 nan 0.000 0.514 265 E N -0.571 119.689 120.200 0.099 0.000 2.498 265 E HA 0.272 4.646 4.350 0.040 0.000 0.203 265 E C 1.014 177.651 176.600 0.062 0.000 1.013 265 E CA -0.092 56.347 56.400 0.065 0.000 0.927 265 E CB 0.228 29.950 29.700 0.036 0.000 1.012 265 E HN 0.223 nan 8.360 nan 0.000 0.482 266 G N 0.930 109.777 108.800 0.078 0.000 2.283 266 G HA2 -0.296 3.689 3.960 0.040 0.000 0.280 266 G HA3 -0.296 3.689 3.960 0.040 0.000 0.280 266 G C 0.443 175.346 174.900 0.006 0.000 1.029 266 G CA 0.228 45.348 45.100 0.033 0.000 0.840 266 G HN 0.520 nan 8.290 nan 0.000 0.505 267 A N 0.216 123.040 122.820 0.008 0.000 2.313 267 A HA 0.764 5.109 4.320 0.040 0.000 0.261 267 A C 0.029 177.602 177.584 -0.019 0.000 1.090 267 A CA -0.587 51.447 52.037 -0.005 0.000 0.807 267 A CB 0.700 19.697 19.000 -0.005 0.000 1.055 267 A HN 0.142 nan 8.150 nan 0.000 0.492 268 P HA -0.018 nan 4.420 nan 0.000 0.230 268 P C 0.191 177.478 177.300 -0.022 0.000 1.158 268 P CA 1.448 64.536 63.100 -0.020 0.000 0.769 268 P CB -0.022 31.669 31.700 -0.014 0.000 0.807 269 S N -2.814 112.864 115.700 -0.038 0.000 2.625 269 S HA 0.648 5.142 4.470 0.040 0.000 0.271 269 S C -3.357 171.187 174.600 -0.094 0.000 1.161 269 S CA -1.913 56.251 58.200 -0.060 0.000 0.820 269 S CB 1.359 64.508 63.200 -0.085 0.000 1.137 269 S HN -0.268 nan 8.310 nan 0.000 0.470 270 P HA 0.380 nan 4.420 nan 0.000 0.272 270 P C -0.282 176.851 177.300 -0.278 0.000 1.223 270 P CA -0.199 62.804 63.100 -0.161 0.000 0.784 270 P CB 0.445 32.050 31.700 -0.158 0.000 0.923 271 S N 0.373 115.949 115.700 -0.206 0.000 2.626 271 S HA 0.240 4.734 4.470 0.040 0.000 0.257 271 S C -0.261 174.099 174.600 -0.401 0.000 1.288 271 S CA -0.004 58.072 58.200 -0.208 0.000 0.980 271 S CB -0.142 63.032 63.200 -0.043 0.000 0.975 271 S HN 0.262 nan 8.310 nan 0.000 0.577 272 Y N 1.482 121.695 120.300 -0.145 0.000 2.352 272 Y HA 0.325 4.911 4.550 0.061 0.000 0.326 272 Y C -1.331 174.469 175.900 -0.166 0.000 1.166 272 Y CA -1.958 55.979 58.100 -0.271 0.000 1.182 272 Y CB 0.740 39.016 38.460 -0.308 0.000 1.216 272 Y HN 0.453 nan 8.280 nan 0.000 0.474 273 P HA 0.059 nan 4.420 nan 0.000 0.255 273 P C 0.771 178.025 177.300 -0.078 0.000 1.248 273 P CA 0.685 63.794 63.100 0.016 0.000 0.807 273 P CB 0.171 32.009 31.700 0.229 0.000 1.150 274 A N 1.408 124.157 122.820 -0.118 0.000 1.986 274 A HA -0.120 4.224 4.320 0.040 0.000 0.220 274 A C 2.325 179.807 177.584 -0.170 0.000 1.171 274 A CA 2.005 53.992 52.037 -0.082 0.000 0.640 274 A CB -1.401 17.559 19.000 -0.067 0.000 0.811 274 A HN 0.265 nan 8.150 nan 0.000 0.451 275 A N -1.885 120.665 122.820 -0.450 0.000 2.168 275 A HA 0.216 4.560 4.320 0.040 0.000 0.215 275 A C 0.519 177.887 177.584 -0.360 0.000 1.152 275 A CA 0.138 51.850 52.037 -0.543 0.000 0.716 275 A CB -0.436 17.925 19.000 -1.065 0.000 0.794 275 A HN 0.430 nan 8.150 nan 0.000 0.465 276 Y N -0.322 119.905 120.300 -0.122 0.000 2.411 276 Y HA 0.238 4.807 4.550 0.032 0.000 0.333 276 Y C -1.253 174.618 175.900 -0.048 0.000 1.186 276 Y CA -1.849 56.196 58.100 -0.092 0.000 1.381 276 Y CB 0.006 38.465 38.460 -0.002 0.000 1.273 276 Y HN 0.080 nan 8.280 nan 0.000 0.546 277 P HA -0.185 nan 4.420 nan 0.000 0.217 277 P C 0.642 177.968 177.300 0.045 0.000 1.148 277 P CA 1.642 64.775 63.100 0.055 0.000 0.828 277 P CB 0.377 32.099 31.700 0.038 0.000 0.783 278 E N -1.480 118.726 120.200 0.010 0.000 2.482 278 E HA 0.034 4.408 4.350 0.040 0.000 0.196 278 E C 0.163 176.840 176.600 0.127 0.000 1.047 278 E CA 0.270 56.580 56.400 -0.149 0.000 0.869 278 E CB -0.145 29.389 29.700 -0.278 0.000 0.836 278 E HN 0.088 nan 8.360 nan 0.000 0.520 279 V N 1.335 121.356 119.914 0.180 0.000 2.555 279 V HA 0.310 4.454 4.120 0.040 0.000 0.302 279 V C 0.020 176.232 176.094 0.198 0.000 1.038 279 V CA -0.856 61.562 62.300 0.198 0.000 0.887 279 V CB 1.879 33.825 31.823 0.206 0.000 0.991 279 V HN 0.029 nan 8.190 nan 0.000 0.434 280 I N 4.204 124.895 120.570 0.202 0.000 2.347 280 I HA 0.372 4.566 4.170 0.040 0.000 0.294 280 I C 0.898 177.129 176.117 0.190 0.000 1.090 280 I CA 0.219 61.657 61.300 0.229 0.000 1.314 280 I CB 0.853 38.982 38.000 0.215 0.000 1.423 280 I HN 0.728 nan 8.210 nan 0.000 0.503 281 A N 6.987 129.924 122.820 0.195 0.000 2.409 281 A HA 0.552 4.896 4.320 0.040 0.000 0.262 281 A C -0.201 177.482 177.584 0.165 0.000 1.113 281 A CA -0.267 51.854 52.037 0.141 0.000 0.790 281 A CB 0.392 19.450 19.000 0.097 0.000 1.046 281 A HN 0.490 nan 8.150 nan 0.000 0.496 282 V N 3.115 123.107 119.914 0.130 0.000 2.407 282 V HA 0.594 4.738 4.120 0.040 0.000 0.291 282 V C 0.914 177.072 176.094 0.108 0.000 1.018 282 V CA -0.111 62.268 62.300 0.132 0.000 0.842 282 V CB 1.326 33.229 31.823 0.133 0.000 0.996 282 V HN 1.153 nan 8.190 nan 0.000 0.426 283 G N 2.960 111.813 108.800 0.088 0.000 2.502 283 G HA2 0.690 4.674 3.960 0.040 0.000 0.305 283 G HA3 0.690 4.674 3.960 0.040 0.000 0.305 283 G C -0.412 174.519 174.900 0.051 0.000 1.190 283 G CA -0.222 44.906 45.100 0.045 0.000 0.933 283 G HN 1.082 nan 8.290 nan 0.000 0.503 284 A N 0.030 122.858 122.820 0.013 0.000 2.303 284 A HA 0.686 5.031 4.320 0.040 0.000 0.320 284 A C 0.014 177.572 177.584 -0.045 0.000 1.192 284 A CA -0.680 51.376 52.037 0.033 0.000 0.821 284 A CB 0.571 19.653 19.000 0.136 0.000 1.188 284 A HN 1.072 nan 8.150 nan 0.000 0.492 285 I N -0.235 120.368 120.570 0.056 0.000 2.793 285 I HA 0.778 4.972 4.170 0.040 0.000 0.313 285 I C -0.196 176.037 176.117 0.194 0.000 0.998 285 I CA -0.931 60.429 61.300 0.100 0.000 1.140 285 I CB 1.570 39.693 38.000 0.204 0.000 1.327 285 I HN 0.636 nan 8.210 nan 0.000 0.491 286 D N 1.501 121.976 120.400 0.125 0.000 2.529 286 D HA 0.219 4.883 4.640 0.040 0.000 0.273 286 D C 0.848 177.077 176.300 -0.119 0.000 1.197 286 D CA -0.333 53.730 54.000 0.105 0.000 1.070 286 D CB 0.900 41.695 40.800 -0.008 0.000 1.134 286 D HN 0.638 nan 8.370 nan 0.000 0.590 287 S N -1.195 114.152 115.700 -0.588 0.000 2.607 287 S HA -0.056 4.438 4.470 0.040 0.000 0.224 287 S C 0.622 174.898 174.600 -0.541 0.000 0.969 287 S CA -0.041 57.428 58.200 -1.218 0.000 0.927 287 S CB -0.587 61.687 63.200 -1.544 0.000 0.772 287 S HN 0.428 nan 8.310 nan 0.000 0.533 288 N N 1.401 119.930 118.700 -0.284 0.000 2.280 288 N HA 0.115 4.879 4.740 0.040 0.000 0.192 288 N C -0.539 174.924 175.510 -0.079 0.000 1.109 288 N CA 0.381 53.337 53.050 -0.156 0.000 0.855 288 N CB 0.045 38.465 38.487 -0.112 0.000 0.974 288 N HN 0.219 nan 8.380 nan 0.000 0.482 289 D N -0.062 120.312 120.400 -0.044 0.000 3.090 289 D HA -0.167 4.497 4.640 0.040 0.000 0.215 289 D C -0.696 175.683 176.300 0.131 0.000 1.140 289 D CA 0.731 54.760 54.000 0.048 0.000 0.937 289 D CB -1.925 38.872 40.800 -0.005 0.000 1.108 289 D HN 0.437 nan 8.370 nan 0.000 0.420 290 N N 0.047 118.790 118.700 0.072 0.000 2.518 290 N HA 0.394 5.158 4.740 0.040 0.000 0.283 290 N C 0.202 175.711 175.510 -0.003 0.000 1.119 290 N CA -0.740 52.347 53.050 0.062 0.000 0.983 290 N CB 1.071 39.547 38.487 -0.018 0.000 1.139 290 N HN 0.060 nan 8.380 nan 0.000 0.465 291 I N 2.251 122.727 120.570 -0.157 0.000 2.710 291 I HA 0.025 4.219 4.170 0.040 0.000 0.286 291 I C 0.237 176.174 176.117 -0.300 0.000 1.181 291 I CA 0.152 61.252 61.300 -0.333 0.000 1.430 291 I CB 0.222 37.850 38.000 -0.620 0.000 1.367 291 I HN 0.591 nan 8.210 nan 0.000 0.577 292 A N 5.204 127.783 122.820 -0.401 0.000 2.477 292 A HA 0.261 4.605 4.320 0.040 0.000 0.246 292 A C 1.344 178.566 177.584 -0.603 0.000 1.078 292 A CA 0.414 52.072 52.037 -0.632 0.000 0.770 292 A CB -0.078 18.156 19.000 -1.276 0.000 1.011 292 A HN 0.982 nan 8.150 nan 0.000 0.494 293 S N 2.180 117.646 115.700 -0.390 0.000 2.400 293 S HA -0.239 4.255 4.470 0.040 0.000 0.232 293 S C 1.372 175.881 174.600 -0.151 0.000 1.025 293 S CA 1.861 59.938 58.200 -0.206 0.000 0.993 293 S CB -0.845 62.308 63.200 -0.078 0.000 0.808 293 S HN 1.200 nan 8.310 nan 0.000 0.478 294 F N 2.076 122.013 119.950 -0.022 0.000 2.558 294 F HA 0.407 4.958 4.527 0.039 0.000 0.298 294 F C 1.068 176.855 175.800 -0.021 0.000 1.119 294 F CA -0.248 57.743 58.000 -0.015 0.000 1.451 294 F CB -1.148 37.852 39.000 -0.001 0.000 1.091 294 F HN 0.135 nan 8.300 nan 0.000 0.563 295 S N 1.750 117.337 115.700 -0.189 0.000 2.498 295 S HA 0.081 4.575 4.470 0.040 0.000 0.281 295 S C 0.091 174.681 174.600 -0.017 0.000 1.265 295 S CA -0.498 57.674 58.200 -0.046 0.000 1.071 295 S CB -0.755 62.304 63.200 -0.235 0.000 0.894 295 S HN 0.495 nan 8.310 nan 0.000 0.491 296 N N 3.474 122.200 118.700 0.042 0.000 2.412 296 N HA 0.069 4.834 4.740 0.040 0.000 0.254 296 N C 0.127 175.618 175.510 -0.031 0.000 1.232 296 N CA -0.396 52.655 53.050 0.003 0.000 0.880 296 N CB 0.402 38.892 38.487 0.006 0.000 1.076 296 N HN 0.423 nan 8.380 nan 0.000 0.458 297 R N 1.117 121.590 120.500 -0.044 0.000 2.580 297 R HA 0.118 4.482 4.340 0.040 0.000 0.267 297 R C 0.126 176.420 176.300 -0.009 0.000 1.125 297 R CA -0.218 55.845 56.100 -0.062 0.000 1.188 297 R CB -0.013 30.247 30.300 -0.066 0.000 1.155 297 R HN 0.598 nan 8.270 nan 0.000 0.586 298 Q N -1.223 118.585 119.800 0.013 0.000 2.463 298 Q HA -0.171 4.193 4.340 0.040 0.000 0.299 298 Q C -2.019 174.145 176.000 0.274 0.000 1.353 298 Q CA 0.327 56.269 55.803 0.233 0.000 0.828 298 Q CB -1.568 27.326 28.738 0.261 0.000 1.157 298 Q HN 0.460 nan 8.270 nan 0.000 0.436 299 P HA -0.017 nan 4.420 nan 0.000 0.279 299 P C 0.349 177.937 177.300 0.480 0.000 1.282 299 P CA 0.012 63.246 63.100 0.223 0.000 0.788 299 P CB 0.744 32.511 31.700 0.111 0.000 1.139 300 E N -0.614 119.877 120.200 0.485 0.000 2.102 300 E HA 0.047 4.421 4.350 0.040 0.000 0.190 300 E C 0.419 177.322 176.600 0.506 0.000 0.971 300 E CA 0.482 57.278 56.400 0.659 0.000 0.821 300 E CB 0.299 30.362 29.700 0.605 0.000 0.777 300 E HN 0.326 nan 8.360 nan 0.000 0.460 301 V N -1.463 118.657 119.914 0.343 0.000 3.182 301 V HA 0.682 4.827 4.120 0.040 0.000 0.308 301 V C -0.614 175.588 176.094 0.180 0.000 1.240 301 V CA -0.513 61.947 62.300 0.267 0.000 1.063 301 V CB 1.658 33.634 31.823 0.256 0.000 1.076 301 V HN 0.173 nan 8.190 nan 0.000 0.446 302 S N -0.095 115.698 115.700 0.155 0.000 2.667 302 S HA 1.056 5.550 4.470 0.040 0.000 0.292 302 S C -0.331 174.328 174.600 0.100 0.000 1.126 302 S CA -0.292 57.982 58.200 0.123 0.000 0.881 302 S CB 1.766 65.049 63.200 0.138 0.000 1.132 302 S HN 2.592 nan 8.310 nan 0.000 0.492 303 A N 0.084 122.942 122.820 0.062 0.000 2.566 303 A HA 0.822 5.166 4.320 0.040 0.000 0.290 303 A C -3.435 174.081 177.584 -0.113 0.000 1.071 303 A CA -1.531 50.486 52.037 -0.033 0.000 0.658 303 A CB 0.241 19.232 19.000 -0.014 0.000 1.285 303 A HN 0.556 nan 8.150 nan 0.000 0.427 304 P HA 0.263 nan 4.420 nan 0.000 0.260 304 P C 0.664 177.842 177.300 -0.204 0.000 1.185 304 P CA 1.184 64.012 63.100 -0.453 0.000 0.763 304 P CB 0.563 31.490 31.700 -1.288 0.000 0.776 305 G N 2.041 110.901 108.800 0.101 0.000 4.385 305 G HA2 0.328 4.312 3.960 0.040 0.000 0.283 305 G HA3 0.328 4.312 3.960 0.040 0.000 0.283 305 G C -0.658 174.446 174.900 0.339 0.000 1.020 305 G CA 0.005 45.236 45.100 0.218 0.000 0.790 305 G HN 0.386 nan 8.290 nan 0.000 0.420 306 V N 0.689 120.837 119.914 0.390 0.000 2.709 306 V HA 0.416 4.560 4.120 0.040 0.000 0.308 306 V C -0.628 175.740 176.094 0.456 0.000 1.062 306 V CA -0.958 61.574 62.300 0.386 0.000 0.901 306 V CB 1.832 33.837 31.823 0.304 0.000 1.003 306 V HN 0.293 nan 8.190 nan 0.000 0.425 307 D N 2.523 123.120 120.400 0.328 0.000 2.705 307 D HA -0.142 4.522 4.640 0.040 0.000 0.240 307 D C -0.325 176.224 176.300 0.416 0.000 1.137 307 D CA 0.613 54.812 54.000 0.332 0.000 0.677 307 D CB -0.446 40.539 40.800 0.309 0.000 1.049 307 D HN 0.267 nan 8.370 nan 0.000 0.427 308 I N 1.262 122.004 120.570 0.286 0.000 2.297 308 I HA 0.203 4.397 4.170 0.040 0.000 0.291 308 I C 0.727 176.997 176.117 0.254 0.000 1.033 308 I CA -0.876 60.549 61.300 0.207 0.000 1.253 308 I CB 0.867 39.006 38.000 0.231 0.000 1.396 308 I HN 0.046 nan 8.210 nan 0.000 0.476 309 L N 6.636 127.956 121.223 0.161 0.000 2.331 309 L HA 0.502 4.866 4.340 0.040 0.000 0.278 309 L C 0.224 177.089 176.870 -0.009 0.000 1.106 309 L CA 0.988 55.913 54.840 0.141 0.000 0.824 309 L CB 1.054 43.179 42.059 0.111 0.000 1.142 309 L HN 0.707 nan 8.230 nan 0.000 0.443 310 S N 1.640 117.276 115.700 -0.106 0.000 2.752 310 S HA 0.629 5.123 4.470 0.040 0.000 0.284 310 S C -0.754 173.825 174.600 -0.034 0.000 1.189 310 S CA -0.088 57.930 58.200 -0.303 0.000 0.835 310 S CB 0.957 63.587 63.200 -0.950 0.000 1.192 310 S HN 0.908 nan 8.310 nan 0.000 0.506 311 T N 0.597 115.083 114.554 -0.114 0.000 2.932 311 T HA 0.456 4.830 4.350 0.040 0.000 0.312 311 T C -0.843 173.865 174.700 0.013 0.000 1.071 311 T CA 0.229 62.186 62.100 -0.238 0.000 1.128 311 T CB 0.222 68.725 68.868 -0.608 0.000 0.984 311 T HN 0.578 nan 8.240 nan 0.000 0.549 312 Y N 1.706 121.920 120.300 -0.145 0.000 2.558 312 Y HA 0.453 5.027 4.550 0.040 0.000 0.333 312 Y C -2.842 173.058 175.900 -0.000 0.000 1.125 312 Y CA -2.364 55.733 58.100 -0.005 0.000 1.039 312 Y CB 2.176 40.677 38.460 0.069 0.000 1.331 312 Y HN 0.523 nan 8.280 nan 0.000 0.456 313 P HA 0.141 nan 4.420 nan 0.000 0.274 313 P C -1.251 176.004 177.300 -0.075 0.000 1.231 313 P CA 0.003 62.996 63.100 -0.178 0.000 0.790 313 P CB 0.709 32.252 31.700 -0.262 0.000 0.951 314 D N 1.354 121.713 120.400 -0.068 0.000 2.280 314 D HA 0.144 4.808 4.640 0.040 0.000 0.236 314 D C -0.283 175.908 176.300 -0.181 0.000 1.082 314 D CA 0.161 54.088 54.000 -0.121 0.000 0.834 314 D CB -0.212 40.520 40.800 -0.113 0.000 1.100 314 D HN 0.286 nan 8.370 nan 0.000 0.486 315 D N 1.188 121.400 120.400 -0.314 0.000 2.811 315 D HA -0.200 4.465 4.640 0.040 0.000 0.231 315 D C -0.203 175.728 176.300 -0.615 0.000 1.157 315 D CA 0.923 54.468 54.000 -0.758 0.000 0.716 315 D CB -1.292 39.225 40.800 -0.472 0.000 1.077 315 D HN 0.234 nan 8.370 nan 0.000 0.428 316 S N -1.939 113.552 115.700 -0.348 0.000 2.998 316 S HA 0.822 5.317 4.470 0.040 0.000 0.307 316 S C -1.350 172.876 174.600 -0.624 0.000 1.063 316 S CA -0.579 57.454 58.200 -0.278 0.000 0.895 316 S CB 1.243 64.451 63.200 0.014 0.000 1.362 316 S HN 0.104 nan 8.310 nan 0.000 0.657 317 Y N 0.040 120.480 120.300 0.233 0.000 2.571 317 Y HA 0.716 5.290 4.550 0.040 0.000 0.341 317 Y C -0.590 175.383 175.900 0.121 0.000 1.076 317 Y CA -0.724 57.487 58.100 0.185 0.000 1.029 317 Y CB 1.897 40.425 38.460 0.113 0.000 1.308 317 Y HN 0.674 nan 8.280 nan 0.000 0.461 318 E N -0.293 120.029 120.200 0.202 0.000 2.407 318 E HA 0.590 4.964 4.350 0.040 0.000 0.279 318 E C -1.766 174.897 176.600 0.105 0.000 1.012 318 E CA -0.686 55.693 56.400 -0.035 0.000 0.800 318 E CB 2.060 31.360 29.700 -0.666 0.000 1.276 318 E HN 0.512 nan 8.360 nan 0.000 0.452 319 T N 2.672 117.241 114.554 0.025 0.000 2.779 319 T HA 0.703 5.077 4.350 0.040 0.000 0.280 319 T C -0.541 174.140 174.700 -0.033 0.000 0.987 319 T CA -0.477 61.682 62.100 0.098 0.000 0.966 319 T CB 0.194 69.120 68.868 0.097 0.000 0.933 319 T HN 0.310 nan 8.240 nan 0.000 0.442 320 L N 3.023 124.215 121.223 -0.052 0.000 2.341 320 L HA 0.759 5.123 4.340 0.040 0.000 0.254 320 L C -0.418 176.447 176.870 -0.008 0.000 1.040 320 L CA -1.340 53.404 54.840 -0.160 0.000 0.837 320 L CB 2.180 43.957 42.059 -0.470 0.000 1.425 320 L HN 0.604 nan 8.230 nan 0.000 0.414 321 M N 0.041 119.631 119.600 -0.015 0.000 2.644 321 M HA 0.992 5.497 4.480 0.040 0.000 0.304 321 M C -0.455 175.808 176.300 -0.061 0.000 1.215 321 M CA -0.407 54.936 55.300 0.071 0.000 0.871 321 M CB 2.612 35.299 32.600 0.146 0.000 1.740 321 M HN 0.610 nan 8.290 nan 0.000 0.464 322 G N 0.403 109.236 108.800 0.055 0.000 2.345 322 G HA2 0.159 4.143 3.960 0.040 0.000 0.310 322 G HA3 0.159 4.143 3.960 0.040 0.000 0.310 322 G C -0.057 174.992 174.900 0.249 0.000 1.476 322 G CA -0.156 44.898 45.100 -0.078 0.000 0.978 322 G HN 1.080 nan 8.290 nan 0.000 0.656 323 T N -1.646 113.074 114.554 0.276 0.000 3.007 323 T HA 0.208 4.583 4.350 0.040 0.000 0.270 323 T C 2.480 177.283 174.700 0.173 0.000 1.107 323 T CA 2.007 64.253 62.100 0.244 0.000 1.118 323 T CB -0.075 68.919 68.868 0.211 0.000 0.889 323 T HN 1.775 nan 8.240 nan 0.000 0.506 324 A N 1.344 124.257 122.820 0.155 0.000 1.972 324 A HA 0.108 4.452 4.320 0.040 0.000 0.219 324 A C 2.194 179.835 177.584 0.095 0.000 1.169 324 A CA 1.482 53.606 52.037 0.144 0.000 0.635 324 A CB -0.660 18.482 19.000 0.237 0.000 0.810 324 A HN 0.472 nan 8.150 nan 0.000 0.446 325 M N -0.579 119.096 119.600 0.124 0.000 2.334 325 M HA 0.172 4.676 4.480 0.040 0.000 0.266 325 M C 2.306 178.760 176.300 0.257 0.000 1.082 325 M CA 1.228 56.630 55.300 0.170 0.000 1.141 325 M CB -0.578 32.141 32.600 0.199 0.000 1.380 325 M HN 0.381 nan 8.290 nan 0.000 0.440 326 A N -0.534 122.419 122.820 0.222 0.000 1.898 326 A HA -0.135 4.210 4.320 0.040 0.000 0.216 326 A C 2.266 179.984 177.584 0.224 0.000 1.181 326 A CA 2.168 54.330 52.037 0.208 0.000 0.620 326 A CB -1.265 17.818 19.000 0.139 0.000 0.819 326 A HN 0.439 nan 8.150 nan 0.000 0.442 327 T N 1.001 115.656 114.554 0.167 0.000 2.597 327 T HA -0.132 4.242 4.350 0.040 0.000 0.267 327 T C -0.191 174.576 174.700 0.112 0.000 1.053 327 T CA 2.010 64.190 62.100 0.132 0.000 1.165 327 T CB -1.312 67.624 68.868 0.113 0.000 0.863 327 T HN 0.511 nan 8.240 nan 0.000 0.427 328 P HA -0.101 nan 4.420 nan 0.000 0.220 328 P C 0.788 178.068 177.300 -0.034 0.000 1.148 328 P CA 1.416 64.512 63.100 -0.006 0.000 0.803 328 P CB -0.197 31.458 31.700 -0.076 0.000 0.782 329 H N -0.314 118.760 119.070 0.007 0.000 2.319 329 H HA -0.093 4.487 4.556 0.040 0.000 0.299 329 H C 2.071 177.414 175.328 0.025 0.000 1.092 329 H CA 1.600 57.648 56.048 0.001 0.000 1.302 329 H CB -1.046 28.701 29.762 -0.024 0.000 1.373 329 H HN -0.102 nan 8.280 nan 0.000 0.497 330 V N -0.149 119.865 119.914 0.166 0.000 2.307 330 V HA -0.241 3.903 4.120 0.040 0.000 0.245 330 V C 2.295 178.441 176.094 0.085 0.000 1.045 330 V CA 1.940 64.311 62.300 0.119 0.000 1.024 330 V CB -0.551 31.346 31.823 0.124 0.000 0.651 330 V HN 0.411 nan 8.190 nan 0.000 0.449 331 S N 0.873 116.617 115.700 0.073 0.000 2.374 331 S HA -0.193 4.301 4.470 0.040 0.000 0.227 331 S C 2.102 176.723 174.600 0.035 0.000 1.037 331 S CA 1.554 59.783 58.200 0.049 0.000 1.024 331 S CB -0.868 62.355 63.200 0.039 0.000 0.861 331 S HN 0.704 nan 8.310 nan 0.000 0.456 332 G N 1.268 110.086 108.800 0.030 0.000 2.440 332 G HA2 -0.171 3.813 3.960 0.040 0.000 0.218 332 G HA3 -0.171 3.813 3.960 0.040 0.000 0.218 332 G C 1.450 176.386 174.900 0.059 0.000 1.154 332 G CA 1.055 46.175 45.100 0.033 0.000 0.767 332 G HN 0.440 nan 8.290 nan 0.000 0.552 333 V N 0.497 120.452 119.914 0.069 0.000 2.343 333 V HA -0.162 3.982 4.120 0.040 0.000 0.247 333 V C 3.035 179.159 176.094 0.050 0.000 1.051 333 V CA 1.432 63.772 62.300 0.066 0.000 1.036 333 V CB -0.297 31.564 31.823 0.064 0.000 0.654 333 V HN 0.253 nan 8.190 nan 0.000 0.451 334 V N 0.393 120.332 119.914 0.041 0.000 2.343 334 V HA -0.264 3.880 4.120 0.040 0.000 0.247 334 V C 2.716 178.826 176.094 0.026 0.000 1.051 334 V CA 2.018 64.334 62.300 0.026 0.000 1.036 334 V CB -1.162 30.677 31.823 0.026 0.000 0.654 334 V HN 0.562 nan 8.190 nan 0.000 0.451 335 A N -0.169 122.667 122.820 0.027 0.000 1.902 335 A HA -0.164 4.180 4.320 0.040 0.000 0.217 335 A C 2.221 179.830 177.584 0.041 0.000 1.181 335 A CA 1.841 53.889 52.037 0.019 0.000 0.623 335 A CB -0.540 18.463 19.000 0.005 0.000 0.818 335 A HN 0.509 nan 8.150 nan 0.000 0.443 336 L N -0.652 120.608 121.223 0.063 0.000 2.046 336 L HA -0.191 4.173 4.340 0.040 0.000 0.208 336 L C 2.517 179.440 176.870 0.088 0.000 1.077 336 L CA 1.289 56.181 54.840 0.087 0.000 0.747 336 L CB -0.587 41.538 42.059 0.109 0.000 0.896 336 L HN 0.381 nan 8.230 nan 0.000 0.432 337 I N -0.626 119.987 120.570 0.072 0.000 2.127 337 I HA -0.317 3.877 4.170 0.040 0.000 0.241 337 I C 2.784 178.971 176.117 0.116 0.000 1.075 337 I CA 1.308 62.655 61.300 0.078 0.000 1.334 337 I CB -0.356 37.660 38.000 0.027 0.000 1.040 337 I HN 0.368 nan 8.210 nan 0.000 0.405 338 Q N 0.468 120.317 119.800 0.082 0.000 2.119 338 Q HA -0.132 4.232 4.340 0.040 0.000 0.201 338 Q C 2.414 178.518 176.000 0.172 0.000 0.972 338 Q CA 1.709 57.579 55.803 0.112 0.000 0.847 338 Q CB -0.465 28.301 28.738 0.046 0.000 0.903 338 Q HN 0.583 nan 8.270 nan 0.000 0.433 339 A N 1.332 124.223 122.820 0.117 0.000 1.858 339 A HA -0.093 4.251 4.320 0.040 0.000 0.216 339 A C 2.372 180.052 177.584 0.160 0.000 1.190 339 A CA 2.024 54.131 52.037 0.116 0.000 0.617 339 A CB -0.782 18.259 19.000 0.068 0.000 0.827 339 A HN 0.365 nan 8.150 nan 0.000 0.443 340 A N -1.909 121.000 122.820 0.147 0.000 1.902 340 A HA -0.136 4.209 4.320 0.040 0.000 0.217 340 A C 2.171 179.843 177.584 0.147 0.000 1.181 340 A CA 1.722 53.833 52.037 0.123 0.000 0.623 340 A CB -0.771 18.298 19.000 0.115 0.000 0.818 340 A HN 0.678 nan 8.150 nan 0.000 0.443 341 Y N -1.989 118.378 120.300 0.112 0.000 2.220 341 Y HA -0.171 4.404 4.550 0.041 0.000 0.291 341 Y C 2.233 178.244 175.900 0.185 0.000 1.129 341 Y CA 1.932 60.141 58.100 0.182 0.000 1.161 341 Y CB -0.364 38.214 38.460 0.196 0.000 0.997 341 Y HN 0.434 nan 8.280 nan 0.000 0.522 342 Y N 0.725 121.149 120.300 0.206 0.000 2.200 342 Y HA -0.270 4.304 4.550 0.040 0.000 0.290 342 Y C 2.722 178.627 175.900 0.009 0.000 1.137 342 Y CA 2.096 60.263 58.100 0.111 0.000 1.163 342 Y CB -0.532 37.984 38.460 0.094 0.000 0.988 342 Y HN 0.232 nan 8.280 nan 0.000 0.518 343 Q N 0.442 120.337 119.800 0.158 0.000 2.112 343 Q HA -0.293 4.071 4.340 0.040 0.000 0.206 343 Q C 2.266 178.173 176.000 -0.155 0.000 0.987 343 Q CA 2.318 58.136 55.803 0.025 0.000 0.858 343 Q CB -0.177 28.580 28.738 0.033 0.000 0.905 343 Q HN 0.459 nan 8.270 nan 0.000 0.420 344 K N -1.293 118.935 120.400 -0.287 0.000 2.098 344 K HA -0.086 4.259 4.320 0.040 0.000 0.203 344 K C 0.962 177.165 176.600 -0.662 0.000 1.051 344 K CA 1.050 56.995 56.287 -0.570 0.000 0.957 344 K CB 0.171 32.129 32.500 -0.903 0.000 0.738 344 K HN 0.302 nan 8.250 nan 0.000 0.447 345 Y N -1.324 118.769 120.300 -0.345 0.000 2.426 345 Y HA 0.241 4.816 4.550 0.040 0.000 0.249 345 Y C 1.046 176.729 175.900 -0.361 0.000 1.103 345 Y CA -0.015 57.867 58.100 -0.363 0.000 1.256 345 Y CB 1.563 39.708 38.460 -0.526 0.000 1.208 345 Y HN 0.270 nan 8.280 nan 0.000 0.519 346 G N 1.758 110.290 108.800 -0.447 0.000 2.168 346 G HA2 -0.308 3.676 3.960 0.040 0.000 0.257 346 G HA3 -0.308 3.676 3.960 0.040 0.000 0.257 346 G C 0.052 174.628 174.900 -0.540 0.000 0.997 346 G CA 0.843 45.452 45.100 -0.819 0.000 0.708 346 G HN 0.476 nan 8.290 nan 0.000 0.520 347 K N -0.949 119.351 120.400 -0.167 0.000 2.469 347 K HA 0.825 5.169 4.320 0.040 0.000 0.268 347 K C 0.148 177.025 176.600 0.461 0.000 1.027 347 K CA -1.065 55.343 56.287 0.201 0.000 0.893 347 K CB 1.785 34.381 32.500 0.160 0.000 1.460 347 K HN 0.647 nan 8.250 nan 0.000 0.449 348 I N -1.483 119.303 120.570 0.361 0.000 2.982 348 I HA 0.458 4.652 4.170 0.040 0.000 0.312 348 I C -0.662 175.461 176.117 0.010 0.000 1.041 348 I CA -1.522 59.932 61.300 0.257 0.000 1.053 348 I CB 1.229 39.313 38.000 0.141 0.000 1.248 348 I HN 0.462 nan 8.210 nan 0.000 0.471 349 L N 2.716 123.771 121.223 -0.281 0.000 2.417 349 L HA 0.412 4.777 4.340 0.040 0.000 0.268 349 L C -2.053 174.695 176.870 -0.202 0.000 1.158 349 L CA -1.508 53.089 54.840 -0.405 0.000 0.819 349 L CB 0.301 42.024 42.059 -0.559 0.000 1.112 349 L HN 0.447 nan 8.230 nan 0.000 0.458 350 P HA -0.009 nan 4.420 nan 0.000 0.270 350 P C 0.753 177.969 177.300 -0.139 0.000 1.223 350 P CA -0.339 62.675 63.100 -0.142 0.000 0.785 350 P CB 0.605 32.237 31.700 -0.114 0.000 0.923 351 V N 0.782 120.604 119.914 -0.153 0.000 2.307 351 V HA -0.012 4.132 4.120 0.040 0.000 0.245 351 V C 1.374 177.467 176.094 -0.001 0.000 1.045 351 V CA 2.313 64.563 62.300 -0.083 0.000 1.024 351 V CB -1.812 29.936 31.823 -0.125 0.000 0.651 351 V HN 1.097 nan 8.190 nan 0.000 0.449 352 G N 0.196 109.019 108.800 0.039 0.000 2.698 352 G HA2 -0.072 3.912 3.960 0.040 0.000 0.225 352 G HA3 -0.072 3.912 3.960 0.040 0.000 0.225 352 G C -0.114 174.915 174.900 0.215 0.000 1.345 352 G CA -0.042 45.109 45.100 0.086 0.000 0.871 352 G HN 1.029 nan 8.290 nan 0.000 0.540 353 T N -3.241 111.420 114.554 0.179 0.000 2.887 353 T HA 0.626 5.000 4.350 0.040 0.000 0.292 353 T C 0.996 175.882 174.700 0.311 0.000 1.087 353 T CA 0.475 62.716 62.100 0.235 0.000 1.009 353 T CB 1.801 70.782 68.868 0.190 0.000 1.203 353 T HN 1.551 nan 8.240 nan 0.000 0.518 354 F N 1.194 121.258 119.950 0.191 0.000 2.120 354 F HA -0.063 4.490 4.527 0.043 0.000 0.300 354 F C 1.589 177.500 175.800 0.186 0.000 1.095 354 F CA 1.860 59.983 58.000 0.205 0.000 1.249 354 F CB -0.319 38.719 39.000 0.064 0.000 0.995 354 F HN 0.575 nan 8.300 nan 0.000 0.480 355 D N -0.064 120.444 120.400 0.180 0.000 2.347 355 D HA -0.078 4.587 4.640 0.040 0.000 0.215 355 D C 0.327 176.672 176.300 0.076 0.000 0.976 355 D CA 0.519 54.570 54.000 0.086 0.000 0.884 355 D CB -0.655 40.221 40.800 0.127 0.000 0.915 355 D HN 0.236 nan 8.370 nan 0.000 0.526 356 D N 0.555 121.025 120.400 0.117 0.000 2.487 356 D HA -0.020 4.644 4.640 0.040 0.000 0.243 356 D C 1.011 177.343 176.300 0.053 0.000 1.154 356 D CA 0.168 54.208 54.000 0.067 0.000 0.876 356 D CB 0.474 41.282 40.800 0.014 0.000 1.161 356 D HN 0.224 nan 8.370 nan 0.000 0.478 357 I N 0.345 120.920 120.570 0.008 0.000 3.658 357 I HA 0.194 4.388 4.170 0.040 0.000 0.328 357 I C 0.203 176.304 176.117 -0.026 0.000 1.567 357 I CA -0.682 60.608 61.300 -0.016 0.000 1.078 357 I CB 0.194 38.206 38.000 0.020 0.000 1.267 357 I HN 0.084 nan 8.210 nan 0.000 0.495 358 S N 0.360 116.037 115.700 -0.039 0.000 2.730 358 S HA 0.459 4.953 4.470 0.040 0.000 0.284 358 S C 0.505 175.069 174.600 -0.060 0.000 1.153 358 S CA -0.683 57.495 58.200 -0.038 0.000 0.995 358 S CB 1.983 65.166 63.200 -0.029 0.000 1.058 358 S HN 0.303 nan 8.310 nan 0.000 0.552 359 K N 0.259 120.633 120.400 -0.043 0.000 2.437 359 K HA 0.243 4.587 4.320 0.040 0.000 0.198 359 K C 0.300 176.866 176.600 -0.056 0.000 1.024 359 K CA -0.109 56.152 56.287 -0.044 0.000 1.148 359 K CB -0.118 32.375 32.500 -0.011 0.000 0.860 359 K HN 0.438 nan 8.250 nan 0.000 0.515 360 N N 0.693 119.351 118.700 -0.069 0.000 2.236 360 N HA -0.023 4.741 4.740 0.040 0.000 0.196 360 N C 0.165 175.600 175.510 -0.125 0.000 1.114 360 N CA 0.469 53.470 53.050 -0.082 0.000 0.859 360 N CB 0.982 39.437 38.487 -0.054 0.000 0.982 360 N HN 0.217 nan 8.380 nan 0.000 0.493 361 T N -4.047 110.425 114.554 -0.136 0.000 2.883 361 T HA 0.374 4.748 4.350 0.040 0.000 0.296 361 T C 1.330 175.923 174.700 -0.179 0.000 1.117 361 T CA -0.708 61.300 62.100 -0.153 0.000 1.006 361 T CB 1.649 70.454 68.868 -0.105 0.000 1.191 361 T HN -0.276 nan 8.240 nan 0.000 0.508 362 V N 1.508 121.320 119.914 -0.170 0.000 2.252 362 V HA -0.183 3.961 4.120 0.040 0.000 0.249 362 V C 2.944 178.917 176.094 -0.201 0.000 1.056 362 V CA 2.042 64.249 62.300 -0.155 0.000 1.022 362 V CB -0.890 30.870 31.823 -0.104 0.000 0.641 362 V HN 0.857 nan 8.190 nan 0.000 0.445 363 R N -0.030 120.335 120.500 -0.224 0.000 2.092 363 R HA -0.043 4.321 4.340 0.040 0.000 0.231 363 R C 2.484 178.236 176.300 -0.914 0.000 1.119 363 R CA 1.233 57.064 56.100 -0.448 0.000 0.970 363 R CB -0.811 29.360 30.300 -0.216 0.000 0.864 363 R HN 0.604 nan 8.270 nan 0.000 0.440 364 G N 1.285 109.784 108.800 -0.502 0.000 2.446 364 G HA2 -0.254 3.731 3.960 0.040 0.000 0.217 364 G HA3 -0.254 3.731 3.960 0.040 0.000 0.217 364 G C 1.421 176.122 174.900 -0.332 0.000 1.168 364 G CA 0.769 45.638 45.100 -0.386 0.000 0.771 364 G HN 0.161 nan 8.290 nan 0.000 0.551 365 I N 0.457 120.879 120.570 -0.247 0.000 2.208 365 I HA -0.172 4.022 4.170 0.040 0.000 0.245 365 I C 2.739 178.756 176.117 -0.168 0.000 1.097 365 I CA 0.749 61.952 61.300 -0.162 0.000 1.363 365 I CB -0.207 37.726 38.000 -0.111 0.000 1.051 365 I HN 0.131 nan 8.210 nan 0.000 0.413 366 L N -0.306 120.775 121.223 -0.236 0.000 2.079 366 L HA -0.254 4.110 4.340 0.040 0.000 0.210 366 L C 2.724 179.535 176.870 -0.099 0.000 1.081 366 L CA 1.200 55.951 54.840 -0.148 0.000 0.752 366 L CB -0.947 41.039 42.059 -0.121 0.000 0.896 366 L HN 0.372 nan 8.230 nan 0.000 0.433 367 H N -0.063 118.844 119.070 -0.273 0.000 2.333 367 H HA -0.084 4.496 4.556 0.040 0.000 0.302 367 H C 2.232 177.407 175.328 -0.255 0.000 1.075 367 H CA 1.711 57.451 56.048 -0.514 0.000 1.348 367 H CB -0.406 28.646 29.762 -1.183 0.000 1.393 367 H HN 0.468 nan 8.280 nan 0.000 0.509 368 I N 0.073 120.600 120.570 -0.072 0.000 2.761 368 I HA -0.072 4.122 4.170 0.040 0.000 0.261 368 I C 1.808 177.924 176.117 -0.001 0.000 1.198 368 I CA 1.755 63.041 61.300 -0.022 0.000 1.482 368 I CB -0.292 37.689 38.000 -0.032 0.000 1.100 368 I HN 0.129 nan 8.210 nan 0.000 0.445 369 T N -0.974 113.574 114.554 -0.011 0.000 3.060 369 T HA 0.489 4.864 4.350 0.040 0.000 0.249 369 T C 1.026 175.736 174.700 0.016 0.000 1.079 369 T CA 0.157 62.258 62.100 0.001 0.000 1.013 369 T CB -0.268 68.596 68.868 -0.007 0.000 0.975 369 T HN 0.386 nan 8.240 nan 0.000 0.518 370 A N 1.964 124.806 122.820 0.036 0.000 2.531 370 A HA 0.291 4.635 4.320 0.040 0.000 0.236 370 A C 0.308 177.913 177.584 0.035 0.000 1.062 370 A CA -0.308 51.763 52.037 0.056 0.000 0.760 370 A CB -0.196 18.874 19.000 0.116 0.000 0.995 370 A HN 0.373 nan 8.150 nan 0.000 0.501 371 D N 1.310 121.716 120.400 0.011 0.000 2.342 371 D HA 0.113 4.777 4.640 0.040 0.000 0.260 371 D C -0.517 175.746 176.300 -0.061 0.000 1.278 371 D CA 0.061 54.045 54.000 -0.026 0.000 0.910 371 D CB 0.441 41.217 40.800 -0.040 0.000 1.079 371 D HN 0.433 nan 8.370 nan 0.000 0.496 372 D N 4.597 124.966 120.400 -0.051 0.000 2.398 372 D HA 0.067 4.732 4.640 0.040 0.000 0.250 372 D C 0.078 176.268 176.300 -0.182 0.000 1.287 372 D CA -0.138 53.816 54.000 -0.077 0.000 0.992 372 D CB -0.145 40.646 40.800 -0.016 0.000 1.071 372 D HN 0.391 nan 8.370 nan 0.000 0.514 373 L N 2.171 123.171 121.223 -0.371 0.000 2.469 373 L HA 0.571 4.935 4.340 0.040 0.000 0.253 373 L C 1.756 178.323 176.870 -0.505 0.000 1.143 373 L CA -0.434 54.041 54.840 -0.608 0.000 0.804 373 L CB 0.285 41.633 42.059 -1.185 0.000 1.214 373 L HN 0.560 nan 8.230 nan 0.000 0.476 374 G N 0.457 109.046 108.800 -0.351 0.000 2.601 374 G HA2 -0.218 3.766 3.960 0.040 0.000 0.261 374 G HA3 -0.218 3.766 3.960 0.040 0.000 0.261 374 G C -2.549 172.332 174.900 -0.032 0.000 1.289 374 G CA -0.903 44.195 45.100 -0.004 0.000 0.920 374 G HN 0.480 nan 8.290 nan 0.000 0.571 375 P HA 0.264 nan 4.420 nan 0.000 0.264 375 P C 0.708 177.998 177.300 -0.017 0.000 1.179 375 P CA 0.608 63.703 63.100 -0.008 0.000 0.763 375 P CB 0.026 31.725 31.700 -0.002 0.000 0.806 376 T N 2.435 116.985 114.554 -0.008 0.000 2.903 376 T HA 0.293 4.667 4.350 0.040 0.000 0.299 376 T C 0.777 175.491 174.700 0.023 0.000 1.041 376 T CA 1.482 63.584 62.100 0.004 0.000 1.138 376 T CB -0.610 68.266 68.868 0.012 0.000 1.040 376 T HN 0.924 nan 8.240 nan 0.000 0.524 377 G N 2.369 111.191 108.800 0.038 0.000 2.796 377 G HA2 -0.199 3.786 3.960 0.040 0.000 0.571 377 G HA3 -0.199 3.786 3.960 0.040 0.000 0.571 377 G C -0.458 174.475 174.900 0.056 0.000 1.370 377 G CA -0.397 44.749 45.100 0.078 0.000 0.856 377 G HN 1.004 nan 8.290 nan 0.000 0.538 378 W N 1.907 123.114 121.300 -0.156 0.000 2.385 378 W HA 0.429 5.113 4.660 0.040 0.000 0.336 378 W C 0.747 177.186 176.519 -0.133 0.000 1.351 378 W CA 1.083 58.248 57.345 -0.300 0.000 1.295 378 W CB 0.178 29.243 29.460 -0.658 0.000 1.239 378 W HN 0.900 nan 8.180 nan 0.000 0.565 379 D N 2.840 122.745 120.400 -0.826 0.000 2.523 379 D HA 0.546 5.210 4.640 0.040 0.000 0.236 379 D C 0.378 175.882 176.300 -1.328 0.000 1.094 379 D CA -0.401 53.153 54.000 -0.742 0.000 0.942 379 D CB 1.414 42.048 40.800 -0.277 0.000 1.447 379 D HN 0.323 nan 8.370 nan 0.000 0.479 380 A N 0.323 122.677 122.820 -0.776 0.000 2.121 380 A HA -0.107 4.237 4.320 0.040 0.000 0.218 380 A C 1.231 178.562 177.584 -0.422 0.000 1.154 380 A CA 1.229 52.938 52.037 -0.547 0.000 0.679 380 A CB -0.550 18.354 19.000 -0.159 0.000 0.795 380 A HN 0.597 nan 8.150 nan 0.000 0.458 381 D N -1.414 118.728 120.400 -0.430 0.000 2.146 381 D HA -0.017 4.647 4.640 0.040 0.000 0.209 381 D C 1.118 177.100 176.300 -0.529 0.000 0.973 381 D CA 1.297 55.002 54.000 -0.490 0.000 0.860 381 D CB -0.281 40.140 40.800 -0.631 0.000 1.015 381 D HN 0.608 nan 8.370 nan 0.000 0.465 382 Y N 0.483 120.599 120.300 -0.308 0.000 2.462 382 Y HA 0.282 4.856 4.550 0.041 0.000 0.261 382 Y C 1.792 177.534 175.900 -0.263 0.000 1.146 382 Y CA 0.132 58.097 58.100 -0.225 0.000 1.283 382 Y CB 0.485 38.838 38.460 -0.177 0.000 1.090 382 Y HN 0.023 nan 8.280 nan 0.000 0.526 383 G N 0.695 109.234 108.800 -0.434 0.000 2.583 383 G HA2 -0.417 3.567 3.960 0.040 0.000 0.292 383 G HA3 -0.417 3.567 3.960 0.040 0.000 0.292 383 G C 0.576 175.168 174.900 -0.513 0.000 1.203 383 G CA 0.785 45.492 45.100 -0.655 0.000 0.987 383 G HN 0.366 nan 8.290 nan 0.000 0.554 384 Y N 2.189 122.503 120.300 0.022 0.000 2.509 384 Y HA 0.334 4.907 4.550 0.039 0.000 0.293 384 Y C 2.092 178.004 175.900 0.020 0.000 1.133 384 Y CA 2.174 60.316 58.100 0.070 0.000 1.283 384 Y CB -0.084 38.428 38.460 0.087 0.000 1.001 384 Y HN 1.537 nan 8.280 nan 0.000 0.555 385 G N -0.895 108.001 108.800 0.161 0.000 2.315 385 G HA2 -0.015 3.969 3.960 0.040 0.000 0.296 385 G HA3 -0.015 3.969 3.960 0.040 0.000 0.296 385 G C -1.714 173.250 174.900 0.107 0.000 1.289 385 G CA -0.838 44.310 45.100 0.080 0.000 0.996 385 G HN -0.168 nan 8.290 nan 0.000 0.487 386 V N 1.475 121.419 119.914 0.050 0.000 2.461 386 V HA 0.485 4.629 4.120 0.040 0.000 0.275 386 V C 1.369 177.496 176.094 0.055 0.000 1.047 386 V CA 0.033 62.369 62.300 0.060 0.000 0.955 386 V CB 0.873 32.717 31.823 0.035 0.000 0.988 386 V HN 1.531 nan 8.190 nan 0.000 0.471 387 V N 4.136 124.090 119.914 0.067 0.000 2.872 387 V HA 0.445 4.589 4.120 0.040 0.000 0.307 387 V C 0.089 176.205 176.094 0.037 0.000 1.072 387 V CA -0.404 61.932 62.300 0.060 0.000 1.148 387 V CB 0.167 32.035 31.823 0.074 0.000 0.954 387 V HN 0.903 nan 8.190 nan 0.000 0.490 388 R N 3.061 123.577 120.500 0.027 0.000 2.473 388 R HA 0.674 5.038 4.340 0.040 0.000 0.303 388 R C 0.787 177.092 176.300 0.008 0.000 1.002 388 R CA 0.132 56.239 56.100 0.012 0.000 0.884 388 R CB 1.705 32.006 30.300 0.002 0.000 1.173 388 R HN 0.914 nan 8.270 nan 0.000 0.464 389 A N 2.633 125.457 122.820 0.006 0.000 1.877 389 A HA -0.143 4.202 4.320 0.040 0.000 0.216 389 A C 2.127 179.708 177.584 -0.005 0.000 1.186 389 A CA 1.935 53.978 52.037 0.010 0.000 0.620 389 A CB -0.549 18.460 19.000 0.015 0.000 0.822 389 A HN 0.777 nan 8.150 nan 0.000 0.443 390 A N -0.175 122.626 122.820 -0.032 0.000 1.892 390 A HA -0.152 4.192 4.320 0.040 0.000 0.218 390 A C 2.209 179.785 177.584 -0.013 0.000 1.188 390 A CA 1.790 53.805 52.037 -0.037 0.000 0.631 390 A CB -0.708 18.256 19.000 -0.061 0.000 0.822 390 A HN 0.493 nan 8.150 nan 0.000 0.447 391 L N -1.203 120.015 121.223 -0.009 0.000 2.072 391 L HA -0.120 4.244 4.340 0.040 0.000 0.205 391 L C 3.134 180.008 176.870 0.006 0.000 1.079 391 L CA 0.828 55.667 54.840 -0.002 0.000 0.752 391 L CB -0.714 41.343 42.059 -0.003 0.000 0.906 391 L HN 0.454 nan 8.230 nan 0.000 0.436 392 A N 0.185 123.008 122.820 0.005 0.000 1.884 392 A HA -0.213 4.132 4.320 0.040 0.000 0.219 392 A C 2.336 179.936 177.584 0.026 0.000 1.197 392 A CA 2.311 54.352 52.037 0.007 0.000 0.637 392 A CB -1.020 17.984 19.000 0.006 0.000 0.827 392 A HN 0.196 nan 8.150 nan 0.000 0.450 393 V N -0.085 119.851 119.914 0.036 0.000 2.407 393 V HA -0.243 3.901 4.120 0.040 0.000 0.248 393 V C 2.738 178.871 176.094 0.066 0.000 1.055 393 V CA 2.012 64.349 62.300 0.060 0.000 1.049 393 V CB -0.728 31.127 31.823 0.054 0.000 0.662 393 V HN 0.550 nan 8.190 nan 0.000 0.455 394 Q N -0.102 119.723 119.800 0.041 0.000 2.119 394 Q HA -0.103 4.261 4.340 0.040 0.000 0.201 394 Q C 2.446 178.478 176.000 0.054 0.000 0.972 394 Q CA 1.850 57.676 55.803 0.040 0.000 0.847 394 Q CB -0.689 28.061 28.738 0.020 0.000 0.903 394 Q HN 0.647 nan 8.270 nan 0.000 0.433 395 A N 1.028 123.875 122.820 0.046 0.000 1.933 395 A HA -0.067 4.277 4.320 0.040 0.000 0.218 395 A C 2.326 179.962 177.584 0.087 0.000 1.175 395 A CA 1.824 53.888 52.037 0.046 0.000 0.628 395 A CB -0.615 18.395 19.000 0.016 0.000 0.814 395 A HN 0.355 nan 8.150 nan 0.000 0.444 396 A N -0.376 122.514 122.820 0.117 0.000 1.902 396 A HA 0.008 4.352 4.320 0.040 0.000 0.217 396 A C 2.020 179.828 177.584 0.373 0.000 1.181 396 A CA 1.494 53.672 52.037 0.234 0.000 0.623 396 A CB -0.477 18.669 19.000 0.244 0.000 0.818 396 A HN 0.472 nan 8.150 nan 0.000 0.443 397 L N -0.958 120.408 121.223 0.238 0.000 2.509 397 L HA 0.181 4.545 4.340 0.040 0.000 0.222 397 L C 1.582 178.551 176.870 0.164 0.000 1.123 397 L CA -0.026 54.931 54.840 0.193 0.000 0.856 397 L CB -0.375 41.722 42.059 0.064 0.000 0.985 397 L HN 0.421 nan 8.230 nan 0.000 0.456 398 G N 0.000 108.881 108.800 0.136 0.000 5.446 398 G HA2 0.000 3.984 3.960 0.040 0.000 0.244 398 G HA3 0.000 3.984 3.960 0.040 0.000 0.244 398 G CA 0.000 45.156 45.100 0.093 0.000 0.502 398 G HN 0.000 nan 8.290 nan 0.000 0.925