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 3pmv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GANKTVVVTT ILESPYVMMK KNHEMLEGNE RYEGYCVDLA AEIAKHCGFK DATA SEQUENCE YKLTIVGDGK YGARDADTKI WNGMVGELVY GKADIAIAPL TITLVREEVI DATA SEQUENCE DFSKPFMSLG ISIMIKKGTP IESAEDLSKQ TEIAYGTLDS GSTKEFFRRS DATA SEQUENCE KIAVFDKMWT YMRSAEPSVF VRTTAEGVAR VRKSKGKYAY LLESTMNEYI DATA SEQUENCE EQRKPcDTMK VGGNLDSKGY GIATPKGSSL GTPVNLAVLK LSEQGVLDKL DATA SEQUENCE KNKWWYDKGE cGA 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 A N -0.289 122.535 122.820 0.005 0.000 2.511 2 A HA 0.478 4.790 4.320 -0.013 0.000 0.242 2 A C 0.552 178.144 177.584 0.012 0.000 1.069 2 A CA 0.079 52.122 52.037 0.010 0.000 0.763 2 A CB -0.557 18.449 19.000 0.009 0.000 1.001 2 A HN 0.623 nan 8.150 nan 0.000 0.498 3 N N 1.358 120.071 118.700 0.022 0.000 2.412 3 N HA 0.166 4.899 4.740 -0.013 0.000 0.258 3 N C -0.085 175.443 175.510 0.029 0.000 1.236 3 N CA 0.521 53.590 53.050 0.031 0.000 0.882 3 N CB 0.506 39.027 38.487 0.055 0.000 1.066 3 N HN 0.684 nan 8.380 nan 0.000 0.465 4 K N 1.269 121.681 120.400 0.019 0.000 2.208 4 K HA 0.265 4.578 4.320 -0.013 0.000 0.247 4 K C -0.696 175.918 176.600 0.023 0.000 0.953 4 K CA -0.655 55.639 56.287 0.012 0.000 0.837 4 K CB 1.202 33.697 32.500 -0.009 0.000 1.131 4 K HN 0.321 nan 8.250 nan 0.000 0.431 5 T N 2.011 116.584 114.554 0.032 0.000 2.867 5 T HA 0.045 4.387 4.350 -0.013 0.000 0.297 5 T C -0.178 174.532 174.700 0.016 0.000 0.989 5 T CA -0.246 61.887 62.100 0.054 0.000 1.159 5 T CB 0.289 69.181 68.868 0.041 0.000 0.928 5 T HN 0.233 nan 8.240 nan 0.000 0.538 6 V N 5.299 125.221 119.914 0.013 0.000 2.461 6 V HA 0.139 4.251 4.120 -0.013 0.000 0.275 6 V C 0.483 176.573 176.094 -0.006 0.000 1.047 6 V CA -0.600 61.630 62.300 -0.117 0.000 0.955 6 V CB 1.378 32.907 31.823 -0.491 0.000 0.988 6 V HN 0.662 nan 8.190 nan 0.000 0.471 7 V N 6.653 126.544 119.914 -0.039 0.000 2.405 7 V HA 0.177 4.289 4.120 -0.013 0.000 0.264 7 V C 0.171 176.249 176.094 -0.027 0.000 1.048 7 V CA -0.216 62.078 62.300 -0.010 0.000 0.966 7 V CB 1.230 33.039 31.823 -0.023 0.000 1.015 7 V HN 0.605 nan 8.190 nan 0.000 0.477 8 V N 4.548 124.477 119.914 0.025 0.000 2.383 8 V HA 0.281 4.394 4.120 -0.013 0.000 0.275 8 V C 0.566 176.641 176.094 -0.032 0.000 1.036 8 V CA -0.168 62.131 62.300 -0.001 0.000 0.889 8 V CB 1.650 33.513 31.823 0.067 0.000 0.985 8 V HN 0.902 nan 8.190 nan 0.000 0.459 9 T N 4.097 118.614 114.554 -0.063 0.000 2.845 9 T HA 0.541 4.884 4.350 -0.013 0.000 0.288 9 T C -0.128 174.510 174.700 -0.103 0.000 0.980 9 T CA 0.182 62.233 62.100 -0.082 0.000 1.071 9 T CB 1.030 69.850 68.868 -0.079 0.000 0.941 9 T HN 0.938 nan 8.240 nan 0.000 0.487 10 T N 3.630 118.100 114.554 -0.139 0.000 2.681 10 T HA 0.704 5.046 4.350 -0.013 0.000 0.296 10 T C -1.726 172.849 174.700 -0.209 0.000 1.157 10 T CA -0.667 61.334 62.100 -0.165 0.000 1.025 10 T CB 1.131 69.901 68.868 -0.164 0.000 1.441 10 T HN 0.658 nan 8.240 nan 0.000 0.504 11 I N 1.410 121.843 120.570 -0.228 0.000 2.722 11 I HA 0.509 4.672 4.170 -0.013 0.000 0.295 11 I C -1.211 174.798 176.117 -0.180 0.000 1.161 11 I CA -1.219 59.928 61.300 -0.256 0.000 1.032 11 I CB 1.742 39.470 38.000 -0.453 0.000 1.244 11 I HN 0.568 nan 8.210 nan 0.000 0.421 12 L N 6.150 127.289 121.223 -0.139 0.000 2.407 12 L HA 0.303 4.635 4.340 -0.013 0.000 0.282 12 L C -0.620 176.235 176.870 -0.026 0.000 1.110 12 L CA 0.386 55.181 54.840 -0.075 0.000 0.863 12 L CB 0.012 42.042 42.059 -0.048 0.000 1.207 12 L HN 0.485 nan 8.230 nan 0.000 0.454 13 E N 2.217 122.423 120.200 0.010 0.000 2.313 13 E HA 0.248 4.590 4.350 -0.013 0.000 0.280 13 E C -1.158 175.490 176.600 0.079 0.000 0.898 13 E CA -0.328 56.129 56.400 0.096 0.000 0.803 13 E CB 1.453 31.256 29.700 0.171 0.000 1.286 13 E HN 0.372 nan 8.360 nan 0.000 0.401 14 S N 5.613 121.308 115.700 -0.009 0.000 2.564 14 S HA 0.247 4.710 4.470 -0.013 0.000 0.278 14 S C -1.876 172.371 174.600 -0.588 0.000 1.333 14 S CA -0.765 57.275 58.200 -0.267 0.000 1.048 14 S CB 0.858 63.978 63.200 -0.132 0.000 0.900 14 S HN 0.494 nan 8.310 nan 0.000 0.505 15 P HA 0.191 nan 4.420 nan 0.000 0.249 15 P C -0.142 176.643 177.300 -0.858 0.000 1.583 15 P CA -0.015 62.387 63.100 -1.164 0.000 0.988 15 P CB -0.071 30.677 31.700 -1.586 0.000 1.530 16 Y N -0.017 120.049 120.300 -0.390 0.000 2.176 16 Y HA 0.036 4.577 4.550 -0.016 0.000 0.291 16 Y C 1.379 177.120 175.900 -0.266 0.000 1.122 16 Y CA 1.001 58.977 58.100 -0.206 0.000 1.128 16 Y CB -0.070 38.358 38.460 -0.055 0.000 1.005 16 Y HN -0.253 nan 8.280 nan 0.000 0.509 17 V N 0.908 120.779 119.914 -0.072 0.000 2.612 17 V HA 0.364 4.476 4.120 -0.013 0.000 0.301 17 V C -0.915 175.129 176.094 -0.084 0.000 1.059 17 V CA -0.789 61.443 62.300 -0.113 0.000 0.886 17 V CB 1.557 33.306 31.823 -0.124 0.000 1.007 17 V HN 0.043 nan 8.190 nan 0.000 0.426 18 M N 4.097 123.666 119.600 -0.052 0.000 2.572 18 M HA 0.647 5.119 4.480 -0.013 0.000 0.299 18 M C -0.480 175.888 176.300 0.113 0.000 1.205 18 M CA -0.388 54.920 55.300 0.014 0.000 0.876 18 M CB 2.245 34.842 32.600 -0.005 0.000 1.728 18 M HN 0.459 nan 8.290 nan 0.000 0.458 19 M N 1.954 121.606 119.600 0.087 0.000 2.188 19 M HA 0.239 4.712 4.480 -0.013 0.000 0.354 19 M C -0.243 176.094 176.300 0.062 0.000 1.342 19 M CA 0.076 55.393 55.300 0.029 0.000 1.117 19 M CB 0.483 32.968 32.600 -0.191 0.000 1.670 19 M HN 0.447 nan 8.290 nan 0.000 0.466 20 K N 2.528 122.971 120.400 0.072 0.000 2.469 20 K HA -0.089 4.223 4.320 -0.013 0.000 0.274 20 K C 0.970 177.661 176.600 0.153 0.000 0.983 20 K CA 0.023 56.371 56.287 0.101 0.000 0.974 20 K CB 0.599 33.143 32.500 0.073 0.000 0.913 20 K HN 0.481 nan 8.250 nan 0.000 0.493 21 K N 1.608 122.078 120.400 0.117 0.000 2.113 21 K HA -0.230 4.083 4.320 -0.013 0.000 0.208 21 K C 0.958 177.594 176.600 0.060 0.000 1.047 21 K CA 1.896 58.246 56.287 0.106 0.000 0.928 21 K CB -0.329 32.210 32.500 0.064 0.000 0.716 21 K HN 0.576 nan 8.250 nan 0.000 0.446 22 N N 1.129 119.841 118.700 0.021 0.000 2.295 22 N HA -0.035 4.697 4.740 -0.013 0.000 0.221 22 N C 0.702 176.150 175.510 -0.103 0.000 1.129 22 N CA 0.235 53.250 53.050 -0.058 0.000 0.836 22 N CB -0.728 37.740 38.487 -0.030 0.000 1.040 22 N HN 0.663 nan 8.380 nan 0.000 0.494 23 H N -0.249 118.793 119.070 -0.046 0.000 2.492 23 H HA -0.011 4.538 4.556 -0.013 0.000 0.296 23 H C 1.011 176.293 175.328 -0.077 0.000 1.095 23 H CA 1.431 57.427 56.048 -0.087 0.000 1.281 23 H CB -0.165 29.528 29.762 -0.114 0.000 1.374 23 H HN 0.339 nan 8.280 nan 0.000 0.545 24 E N 0.035 119.910 120.200 -0.542 0.000 2.347 24 E HA -0.059 4.283 4.350 -0.013 0.000 0.196 24 E C 1.543 178.056 176.600 -0.145 0.000 1.008 24 E CA 0.820 57.033 56.400 -0.312 0.000 0.852 24 E CB -0.002 29.495 29.700 -0.338 0.000 0.783 24 E HN 0.637 nan 8.360 nan 0.000 0.505 25 M N 0.296 119.819 119.600 -0.127 0.000 2.541 25 M HA 0.101 4.574 4.480 -0.013 0.000 0.252 25 M C 0.302 176.570 176.300 -0.054 0.000 1.125 25 M CA 0.466 55.722 55.300 -0.074 0.000 1.091 25 M CB 0.460 33.022 32.600 -0.063 0.000 1.420 25 M HN -0.040 nan 8.290 nan 0.000 0.486 26 L N -0.516 120.675 121.223 -0.054 0.000 2.313 26 L HA 0.494 4.827 4.340 -0.013 0.000 0.268 26 L C -0.495 176.345 176.870 -0.051 0.000 1.010 26 L CA -0.816 53.995 54.840 -0.048 0.000 0.814 26 L CB 1.856 43.884 42.059 -0.051 0.000 1.304 26 L HN -0.032 nan 8.230 nan 0.000 0.441 27 E N -0.401 119.768 120.200 -0.053 0.000 2.312 27 E HA 0.600 4.943 4.350 -0.013 0.000 0.267 27 E C -0.007 176.559 176.600 -0.057 0.000 0.894 27 E CA -0.256 56.115 56.400 -0.048 0.000 0.773 27 E CB 2.159 31.842 29.700 -0.029 0.000 1.241 27 E HN 0.771 nan 8.360 nan 0.000 0.432 28 G N 2.210 110.986 108.800 -0.041 0.000 2.574 28 G HA2 -0.375 3.577 3.960 -0.013 0.000 0.286 28 G HA3 -0.375 3.577 3.960 -0.013 0.000 0.286 28 G C 0.550 175.449 174.900 -0.001 0.000 1.212 28 G CA 0.434 45.527 45.100 -0.012 0.000 0.979 28 G HN 0.604 nan 8.290 nan 0.000 0.557 29 N N 1.406 120.117 118.700 0.018 0.000 2.381 29 N HA -0.013 4.719 4.740 -0.013 0.000 0.182 29 N C 1.895 177.439 175.510 0.056 0.000 1.025 29 N CA 1.328 54.438 53.050 0.100 0.000 0.888 29 N CB -0.190 38.299 38.487 0.004 0.000 0.965 29 N HN 0.571 nan 8.380 nan 0.000 0.438 30 E N 0.821 121.006 120.200 -0.025 0.000 2.338 30 E HA -0.068 4.274 4.350 -0.013 0.000 0.197 30 E C 1.590 178.126 176.600 -0.106 0.000 1.007 30 E CA 0.283 56.662 56.400 -0.035 0.000 0.849 30 E CB -0.057 29.625 29.700 -0.031 0.000 0.774 30 E HN 0.433 nan 8.360 nan 0.000 0.506 31 R N -0.321 120.006 120.500 -0.288 0.000 2.193 31 R HA -0.091 4.242 4.340 -0.013 0.000 0.229 31 R C 0.186 176.189 176.300 -0.495 0.000 1.110 31 R CA 0.835 56.643 56.100 -0.487 0.000 0.988 31 R CB 0.001 29.770 30.300 -0.885 0.000 0.871 31 R HN 0.110 nan 8.270 nan 0.000 0.458 32 Y N 0.180 120.497 120.300 0.028 0.000 2.485 32 Y HA 0.310 4.853 4.550 -0.013 0.000 0.345 32 Y C -0.023 175.886 175.900 0.015 0.000 0.998 32 Y CA -1.603 56.499 58.100 0.004 0.000 1.059 32 Y CB 1.427 39.879 38.460 -0.013 0.000 1.234 32 Y HN -0.013 nan 8.280 nan 0.000 0.461 33 E N 0.528 120.814 120.200 0.142 0.000 2.393 33 E HA 0.873 5.216 4.350 -0.013 0.000 0.273 33 E C -0.555 175.892 176.600 -0.255 0.000 0.918 33 E CA -1.208 55.223 56.400 0.053 0.000 0.773 33 E CB 2.801 32.615 29.700 0.190 0.000 1.275 33 E HN 0.903 nan 8.360 nan 0.000 0.451 34 G N 0.185 108.579 108.800 -0.676 0.000 2.369 34 G HA2 -0.148 3.805 3.960 -0.013 0.000 0.295 34 G HA3 -0.148 3.805 3.960 -0.013 0.000 0.295 34 G C -0.580 173.514 174.900 -1.344 0.000 1.298 34 G CA -0.307 43.828 45.100 -1.608 0.000 0.940 34 G HN 0.620 nan 8.290 nan 0.000 0.536 35 Y N -0.105 119.315 120.300 -1.466 0.000 2.128 35 Y HA -0.117 4.427 4.550 -0.009 0.000 0.284 35 Y C 2.946 178.747 175.900 -0.164 0.000 1.154 35 Y CA 3.155 60.913 58.100 -0.570 0.000 1.149 35 Y CB -0.395 38.001 38.460 -0.108 0.000 0.976 35 Y HN 0.533 nan 8.280 nan 0.000 0.505 36 C N -1.051 118.303 119.300 0.091 0.000 2.464 36 C HA -0.036 4.416 4.460 -0.013 0.000 0.278 36 C C 2.732 177.671 174.990 -0.084 0.000 1.375 36 C CA 0.676 59.718 59.018 0.041 0.000 1.761 36 C CB -1.071 26.749 27.740 0.133 0.000 1.944 36 C HN 0.507 nan 8.230 nan 0.000 0.509 37 V N 1.422 121.279 119.914 -0.095 0.000 2.295 37 V HA -0.211 3.901 4.120 -0.013 0.000 0.246 37 V C 2.093 178.186 176.094 -0.001 0.000 1.049 37 V CA 2.264 64.553 62.300 -0.017 0.000 1.024 37 V CB -0.670 31.161 31.823 0.013 0.000 0.648 37 V HN 0.442 nan 8.190 nan 0.000 0.447 38 D N -0.129 120.251 120.400 -0.033 0.000 2.117 38 D HA -0.125 4.508 4.640 -0.013 0.000 0.198 38 D C 1.916 178.151 176.300 -0.108 0.000 0.982 38 D CA 1.008 55.008 54.000 -0.000 0.000 0.828 38 D CB -0.311 40.555 40.800 0.111 0.000 0.967 38 D HN 0.349 nan 8.370 nan 0.000 0.464 39 L N 0.734 121.813 121.223 -0.240 0.000 2.093 39 L HA 0.022 4.354 4.340 -0.013 0.000 0.208 39 L C 2.031 178.766 176.870 -0.225 0.000 1.085 39 L CA 1.463 56.126 54.840 -0.294 0.000 0.755 39 L CB -0.773 41.017 42.059 -0.447 0.000 0.904 39 L HN -0.035 nan 8.230 nan 0.000 0.435 40 A N -0.282 122.415 122.820 -0.205 0.000 1.877 40 A HA -0.109 4.203 4.320 -0.013 0.000 0.216 40 A C 2.483 179.838 177.584 -0.381 0.000 1.186 40 A CA 1.875 53.735 52.037 -0.295 0.000 0.620 40 A CB -1.233 17.622 19.000 -0.241 0.000 0.822 40 A HN 0.563 nan 8.150 nan 0.000 0.443 41 A N -0.390 122.349 122.820 -0.135 0.000 1.883 41 A HA -0.198 4.115 4.320 -0.013 0.000 0.217 41 A C 1.982 179.519 177.584 -0.078 0.000 1.186 41 A CA 1.795 53.828 52.037 -0.006 0.000 0.624 41 A CB -0.488 18.574 19.000 0.104 0.000 0.822 41 A HN 0.517 nan 8.150 nan 0.000 0.444 42 E N -0.253 119.905 120.200 -0.069 0.000 2.051 42 E HA -0.156 4.187 4.350 -0.013 0.000 0.192 42 E C 2.039 178.636 176.600 -0.005 0.000 0.991 42 E CA 1.232 57.633 56.400 0.001 0.000 0.799 42 E CB -0.395 29.292 29.700 -0.021 0.000 0.748 42 E HN 0.726 nan 8.360 nan 0.000 0.449 43 I N 1.263 121.749 120.570 -0.140 0.000 2.179 43 I HA -0.273 3.889 4.170 -0.013 0.000 0.242 43 I C 2.557 178.444 176.117 -0.383 0.000 1.088 43 I CA 1.271 62.474 61.300 -0.162 0.000 1.357 43 I CB -0.329 37.599 38.000 -0.120 0.000 1.051 43 I HN 0.007 nan 8.210 nan 0.000 0.409 44 A N 0.412 122.822 122.820 -0.682 0.000 1.933 44 A HA -0.263 4.049 4.320 -0.013 0.000 0.218 44 A C 2.380 179.538 177.584 -0.710 0.000 1.175 44 A CA 1.921 53.140 52.037 -1.364 0.000 0.628 44 A CB -0.543 17.874 19.000 -0.971 0.000 0.814 44 A HN 0.371 nan 8.150 nan 0.000 0.444 45 K N -1.129 119.065 120.400 -0.342 0.000 2.026 45 K HA -0.199 4.113 4.320 -0.013 0.000 0.208 45 K C 1.842 178.273 176.600 -0.282 0.000 1.048 45 K CA 1.565 57.704 56.287 -0.247 0.000 0.929 45 K CB -0.319 32.067 32.500 -0.190 0.000 0.713 45 K HN 0.657 nan 8.250 nan 0.000 0.439 46 H N -1.104 117.854 119.070 -0.187 0.000 2.524 46 H HA -0.007 4.542 4.556 -0.012 0.000 0.282 46 H C 1.494 176.758 175.328 -0.108 0.000 1.016 46 H CA 1.034 57.011 56.048 -0.119 0.000 1.270 46 H CB 0.273 29.982 29.762 -0.089 0.000 1.394 46 H HN 0.322 nan 8.280 nan 0.000 0.568 47 C N -0.514 118.729 119.300 -0.096 0.000 3.070 47 C HA 0.288 4.741 4.460 -0.013 0.000 0.280 47 C C 1.611 176.591 174.990 -0.015 0.000 1.264 47 C CA 0.389 59.397 59.018 -0.016 0.000 1.690 47 C CB -0.189 27.615 27.740 0.107 0.000 2.049 47 C HN 0.738 nan 8.230 nan 0.000 0.636 48 G N 2.188 110.907 108.800 -0.136 0.000 2.295 48 G HA2 -0.242 3.710 3.960 -0.013 0.000 0.287 48 G HA3 -0.242 3.710 3.960 -0.013 0.000 0.287 48 G C -0.312 174.617 174.900 0.048 0.000 1.055 48 G CA 0.649 45.713 45.100 -0.061 0.000 0.922 48 G HN 0.746 nan 8.290 nan 0.000 0.503 49 F N -1.589 118.387 119.950 0.042 0.000 2.561 49 F HA 0.901 5.420 4.527 -0.013 0.000 0.321 49 F C -0.014 175.863 175.800 0.128 0.000 1.065 49 F CA -2.648 55.390 58.000 0.063 0.000 0.934 49 F CB 1.287 40.315 39.000 0.048 0.000 1.215 49 F HN 0.010 nan 8.300 nan 0.000 0.471 50 K N 1.549 122.209 120.400 0.433 0.000 2.098 50 K HA 0.537 4.850 4.320 -0.013 0.000 0.261 50 K C -1.553 175.347 176.600 0.499 0.000 0.987 50 K CA -0.655 55.842 56.287 0.350 0.000 0.916 50 K CB 1.394 33.984 32.500 0.150 0.000 1.039 50 K HN 0.791 nan 8.250 nan 0.000 0.455 51 Y N -1.507 118.918 120.300 0.209 0.000 2.609 51 Y HA 0.460 5.002 4.550 -0.012 0.000 0.336 51 Y C -1.467 174.493 175.900 0.101 0.000 1.129 51 Y CA -1.371 56.835 58.100 0.177 0.000 1.040 51 Y CB 1.247 39.890 38.460 0.304 0.000 1.310 51 Y HN 0.311 nan 8.280 nan 0.000 0.460 52 K N 3.539 124.013 120.400 0.123 0.000 2.450 52 K HA 0.504 4.817 4.320 -0.013 0.000 0.257 52 K C -1.578 175.107 176.600 0.141 0.000 0.953 52 K CA -0.575 55.741 56.287 0.049 0.000 0.844 52 K CB 0.931 33.454 32.500 0.038 0.000 1.103 52 K HN 0.918 nan 8.250 nan 0.000 0.429 53 L N 3.816 125.130 121.223 0.151 0.000 2.410 53 L HA 0.166 4.498 4.340 -0.013 0.000 0.273 53 L C 0.480 177.368 176.870 0.030 0.000 1.152 53 L CA 0.090 54.991 54.840 0.102 0.000 0.855 53 L CB 0.822 42.937 42.059 0.093 0.000 1.129 53 L HN 0.721 nan 8.230 nan 0.000 0.463 54 T N 1.181 115.706 114.554 -0.049 0.000 2.881 54 T HA 0.531 4.874 4.350 -0.013 0.000 0.290 54 T C -0.392 174.224 174.700 -0.140 0.000 1.000 54 T CA -0.884 61.181 62.100 -0.059 0.000 0.978 54 T CB 1.452 70.308 68.868 -0.020 0.000 0.997 54 T HN 0.157 nan 8.240 nan 0.000 0.443 55 I N 3.740 124.221 120.570 -0.149 0.000 2.396 55 I HA 0.170 4.332 4.170 -0.013 0.000 0.289 55 I C 1.169 177.228 176.117 -0.097 0.000 1.056 55 I CA -1.006 60.197 61.300 -0.161 0.000 1.365 55 I CB 0.913 38.830 38.000 -0.139 0.000 1.407 55 I HN 0.674 nan 8.210 nan 0.000 0.509 56 V N 8.119 127.967 119.914 -0.110 0.000 2.644 56 V HA -0.074 4.039 4.120 -0.013 0.000 0.303 56 V C 1.715 177.777 176.094 -0.054 0.000 1.058 56 V CA 1.078 63.329 62.300 -0.081 0.000 1.228 56 V CB 0.658 32.416 31.823 -0.107 0.000 0.861 56 V HN 1.057 nan 8.190 nan 0.000 0.484 57 G N 5.191 113.975 108.800 -0.027 0.000 2.469 57 G HA2 -0.273 3.679 3.960 -0.013 0.000 0.219 57 G HA3 -0.273 3.679 3.960 -0.013 0.000 0.219 57 G C 0.961 175.855 174.900 -0.009 0.000 1.150 57 G CA 0.962 46.054 45.100 -0.013 0.000 0.763 57 G HN 1.024 nan 8.290 nan 0.000 0.561 58 D N -0.769 119.627 120.400 -0.006 0.000 2.339 58 D HA 0.217 4.849 4.640 -0.013 0.000 0.217 58 D C 1.697 177.993 176.300 -0.005 0.000 1.050 58 D CA 0.608 54.610 54.000 0.003 0.000 0.856 58 D CB -0.611 40.201 40.800 0.021 0.000 0.922 58 D HN 0.542 nan 8.370 nan 0.000 0.518 59 G N 0.274 109.053 108.800 -0.035 0.000 2.168 59 G HA2 -0.326 3.627 3.960 -0.013 0.000 0.257 59 G HA3 -0.326 3.627 3.960 -0.013 0.000 0.257 59 G C 0.055 174.910 174.900 -0.074 0.000 0.997 59 G CA 0.539 45.604 45.100 -0.058 0.000 0.708 59 G HN 0.511 nan 8.290 nan 0.000 0.520 60 K N -1.638 118.723 120.400 -0.066 0.000 2.221 60 K HA 0.626 4.938 4.320 -0.013 0.000 0.243 60 K C 0.670 177.216 176.600 -0.090 0.000 0.968 60 K CA -1.087 55.193 56.287 -0.011 0.000 0.846 60 K CB 1.187 33.731 32.500 0.074 0.000 1.141 60 K HN 0.001 nan 8.250 nan 0.000 0.434 61 Y N 0.532 120.869 120.300 0.061 0.000 2.130 61 Y HA 0.060 4.603 4.550 -0.011 0.000 0.287 61 Y C 1.146 177.105 175.900 0.098 0.000 1.124 61 Y CA 1.232 59.367 58.100 0.058 0.000 1.118 61 Y CB 0.453 38.947 38.460 0.057 0.000 0.994 61 Y HN 0.761 nan 8.280 nan 0.000 0.497 62 G N -0.813 108.174 108.800 0.312 0.000 1.980 62 G HA2 0.488 4.440 3.960 -0.013 0.000 0.198 62 G HA3 0.488 4.440 3.960 -0.013 0.000 0.198 62 G C -1.741 173.409 174.900 0.417 0.000 1.587 62 G CA -0.405 44.904 45.100 0.348 0.000 0.975 62 G HN 0.415 nan 8.290 nan 0.000 0.682 63 A N 2.370 125.376 122.820 0.310 0.000 2.527 63 A HA 0.964 5.277 4.320 -0.013 0.000 0.293 63 A C -0.230 177.189 177.584 -0.275 0.000 1.117 63 A CA -0.869 51.211 52.037 0.072 0.000 0.723 63 A CB 1.883 20.891 19.000 0.013 0.000 1.313 63 A HN 1.067 nan 8.150 nan 0.000 0.411 64 R N 0.862 120.893 120.500 -0.783 0.000 2.338 64 R HA 0.386 4.718 4.340 -0.013 0.000 0.317 64 R C -1.129 174.899 176.300 -0.454 0.000 0.968 64 R CA -0.390 55.117 56.100 -0.989 0.000 0.849 64 R CB 0.896 30.207 30.300 -1.647 0.000 1.128 64 R HN 0.843 nan 8.270 nan 0.000 0.448 65 D N 2.937 123.165 120.400 -0.287 0.000 2.425 65 D HA 0.089 4.721 4.640 -0.013 0.000 0.247 65 D C 0.937 177.144 176.300 -0.155 0.000 1.147 65 D CA 0.342 54.245 54.000 -0.162 0.000 0.879 65 D CB 1.426 42.169 40.800 -0.095 0.000 1.179 65 D HN 0.608 nan 8.370 nan 0.000 0.456 66 A N 3.701 126.452 122.820 -0.116 0.000 2.015 66 A HA -0.145 4.167 4.320 -0.013 0.000 0.219 66 A C 1.608 179.152 177.584 -0.066 0.000 1.163 66 A CA 1.249 53.230 52.037 -0.094 0.000 0.646 66 A CB -0.176 18.785 19.000 -0.065 0.000 0.806 66 A HN 0.674 nan 8.150 nan 0.000 0.448 67 D N -0.704 119.664 120.400 -0.054 0.000 2.214 67 D HA -0.071 4.561 4.640 -0.013 0.000 0.217 67 D C 2.382 178.660 176.300 -0.035 0.000 0.973 67 D CA 2.266 56.244 54.000 -0.037 0.000 0.880 67 D CB -0.907 39.876 40.800 -0.028 0.000 1.031 67 D HN 0.540 nan 8.370 nan 0.000 0.468 68 T N -0.970 113.560 114.554 -0.040 0.000 2.951 68 T HA -0.087 4.255 4.350 -0.013 0.000 0.268 68 T C 0.944 175.627 174.700 -0.028 0.000 1.073 68 T CA 0.773 62.855 62.100 -0.030 0.000 1.134 68 T CB 0.033 68.883 68.868 -0.029 0.000 0.884 68 T HN -0.075 nan 8.240 nan 0.000 0.479 69 K N 0.332 120.693 120.400 -0.065 0.000 3.274 69 K HA -0.132 4.181 4.320 -0.013 0.000 0.300 69 K C -0.128 176.437 176.600 -0.057 0.000 1.230 69 K CA 0.471 56.703 56.287 -0.091 0.000 0.884 69 K CB -2.705 29.781 32.500 -0.024 0.000 1.242 69 K HN 0.592 nan 8.250 nan 0.000 0.467 70 I N 0.685 121.240 120.570 -0.025 0.000 2.371 70 I HA 0.109 4.271 4.170 -0.013 0.000 0.290 70 I C 0.720 176.877 176.117 0.067 0.000 1.028 70 I CA -0.521 60.848 61.300 0.115 0.000 1.345 70 I CB 0.343 38.374 38.000 0.052 0.000 1.407 70 I HN -0.022 nan 8.210 nan 0.000 0.501 71 W N 6.666 128.120 121.300 0.257 0.000 2.287 71 W HA 0.171 4.823 4.660 -0.014 0.000 0.313 71 W C 0.529 177.168 176.519 0.200 0.000 1.267 71 W CA -0.164 57.278 57.345 0.163 0.000 1.201 71 W CB 0.471 29.953 29.460 0.036 0.000 1.196 71 W HN 0.527 nan 8.180 nan 0.000 0.536 72 N N 1.837 120.744 118.700 0.345 0.000 2.671 72 N HA 0.780 5.513 4.740 -0.013 0.000 0.303 72 N C 0.588 176.237 175.510 0.231 0.000 1.277 72 N CA 0.092 53.285 53.050 0.239 0.000 0.933 72 N CB 0.101 38.669 38.487 0.135 0.000 1.190 72 N HN 0.689 nan 8.380 nan 0.000 0.600 73 G N -0.736 108.149 108.800 0.141 0.000 2.601 73 G HA2 -0.308 3.644 3.960 -0.013 0.000 0.252 73 G HA3 -0.308 3.644 3.960 -0.013 0.000 0.252 73 G C 0.642 175.574 174.900 0.054 0.000 1.294 73 G CA 0.477 45.628 45.100 0.086 0.000 0.912 73 G HN 0.665 nan 8.290 nan 0.000 0.574 74 M N -0.543 119.059 119.600 0.002 0.000 2.159 74 M HA -0.089 4.384 4.480 -0.013 0.000 0.263 74 M C 2.795 179.066 176.300 -0.049 0.000 1.063 74 M CA 1.931 57.208 55.300 -0.038 0.000 1.110 74 M CB -0.495 32.062 32.600 -0.070 0.000 1.374 74 M HN 0.387 nan 8.290 nan 0.000 0.411 75 V N 0.256 120.158 119.914 -0.021 0.000 2.287 75 V HA -0.223 3.890 4.120 -0.013 0.000 0.248 75 V C 2.582 178.570 176.094 -0.178 0.000 1.053 75 V CA 2.264 64.466 62.300 -0.164 0.000 1.027 75 V CB -1.669 30.042 31.823 -0.187 0.000 0.646 75 V HN 0.627 nan 8.190 nan 0.000 0.447 76 G N -0.573 108.254 108.800 0.045 0.000 2.440 76 G HA2 -0.250 3.702 3.960 -0.013 0.000 0.218 76 G HA3 -0.250 3.702 3.960 -0.013 0.000 0.218 76 G C 1.440 176.386 174.900 0.076 0.000 1.154 76 G CA 0.927 46.109 45.100 0.136 0.000 0.767 76 G HN 0.587 nan 8.290 nan 0.000 0.552 77 E N 0.107 120.335 120.200 0.046 0.000 2.118 77 E HA -0.084 4.258 4.350 -0.013 0.000 0.195 77 E C 2.585 179.149 176.600 -0.060 0.000 0.992 77 E CA 0.657 57.067 56.400 0.017 0.000 0.804 77 E CB -0.195 29.500 29.700 -0.009 0.000 0.741 77 E HN 0.440 nan 8.360 nan 0.000 0.458 78 L N 0.411 121.548 121.223 -0.143 0.000 2.027 78 L HA -0.145 4.188 4.340 -0.013 0.000 0.206 78 L C 2.534 179.248 176.870 -0.259 0.000 1.074 78 L CA 0.646 55.366 54.840 -0.200 0.000 0.745 78 L CB -0.439 41.465 42.059 -0.258 0.000 0.898 78 L HN 0.008 nan 8.230 nan 0.000 0.433 79 V N -1.052 118.619 119.914 -0.405 0.000 2.343 79 V HA -0.281 3.832 4.120 -0.013 0.000 0.247 79 V C 1.772 177.548 176.094 -0.529 0.000 1.051 79 V CA 1.694 63.642 62.300 -0.587 0.000 1.036 79 V CB -0.597 30.690 31.823 -0.893 0.000 0.654 79 V HN 0.367 nan 8.190 nan 0.000 0.451 80 Y N 0.229 120.510 120.300 -0.033 0.000 2.461 80 Y HA 0.473 5.016 4.550 -0.012 0.000 0.277 80 Y C 1.802 177.686 175.900 -0.026 0.000 1.182 80 Y CA -0.123 57.969 58.100 -0.013 0.000 1.276 80 Y CB -0.408 38.058 38.460 0.010 0.000 1.087 80 Y HN 0.295 nan 8.280 nan 0.000 0.519 81 G N 0.479 109.294 108.800 0.023 0.000 2.176 81 G HA2 -0.299 3.653 3.960 -0.013 0.000 0.252 81 G HA3 -0.299 3.653 3.960 -0.013 0.000 0.252 81 G C 1.186 176.091 174.900 0.008 0.000 1.024 81 G CA 0.457 45.555 45.100 -0.003 0.000 0.755 81 G HN 0.260 nan 8.290 nan 0.000 0.507 82 K N -0.568 119.845 120.400 0.021 0.000 2.314 82 K HA 0.499 4.811 4.320 -0.013 0.000 0.198 82 K C 1.189 177.781 176.600 -0.013 0.000 1.045 82 K CA 1.191 57.487 56.287 0.016 0.000 0.988 82 K CB 0.431 32.954 32.500 0.038 0.000 0.783 82 K HN 1.099 nan 8.250 nan 0.000 0.484 83 A N 0.930 123.728 122.820 -0.037 0.000 2.435 83 A HA 0.435 4.747 4.320 -0.013 0.000 0.304 83 A C -0.341 177.191 177.584 -0.087 0.000 1.064 83 A CA -0.650 51.351 52.037 -0.059 0.000 0.727 83 A CB 1.261 20.223 19.000 -0.065 0.000 1.284 83 A HN -0.089 nan 8.150 nan 0.000 0.415 84 D N 0.092 120.430 120.400 -0.102 0.000 2.305 84 D HA 0.176 4.808 4.640 -0.013 0.000 0.206 84 D C 0.076 176.279 176.300 -0.161 0.000 0.974 84 D CA 1.327 55.245 54.000 -0.137 0.000 0.871 84 D CB 0.585 41.285 40.800 -0.166 0.000 0.947 84 D HN 0.487 nan 8.370 nan 0.000 0.516 85 I N -0.497 119.985 120.570 -0.148 0.000 2.842 85 I HA 0.424 4.586 4.170 -0.013 0.000 0.297 85 I C -2.024 174.026 176.117 -0.112 0.000 1.380 85 I CA -0.820 60.395 61.300 -0.142 0.000 1.018 85 I CB 2.097 40.001 38.000 -0.160 0.000 1.311 85 I HN -0.199 nan 8.210 nan 0.000 0.439 86 A N 7.808 130.565 122.820 -0.104 0.000 2.304 86 A HA 0.810 5.122 4.320 -0.013 0.000 0.314 86 A C -1.079 176.482 177.584 -0.038 0.000 1.187 86 A CA -0.379 51.611 52.037 -0.079 0.000 0.810 86 A CB 0.624 19.571 19.000 -0.088 0.000 1.183 86 A HN 0.562 nan 8.150 nan 0.000 0.487 87 I N 2.561 123.103 120.570 -0.046 0.000 2.437 87 I HA 0.611 4.774 4.170 -0.013 0.000 0.279 87 I C 0.176 176.268 176.117 -0.041 0.000 1.028 87 I CA 0.092 61.360 61.300 -0.054 0.000 1.142 87 I CB 1.310 39.249 38.000 -0.100 0.000 1.266 87 I HN 0.812 nan 8.210 nan 0.000 0.461 88 A N 7.409 130.244 122.820 0.026 0.000 2.566 88 A HA 0.673 4.985 4.320 -0.013 0.000 0.290 88 A C -2.847 174.717 177.584 -0.034 0.000 1.071 88 A CA -0.949 51.076 52.037 -0.020 0.000 0.658 88 A CB 1.339 20.304 19.000 -0.059 0.000 1.285 88 A HN 0.334 nan 8.150 nan 0.000 0.427 89 P HA 0.278 nan 4.420 nan 0.000 0.235 89 P C -0.838 175.971 177.300 -0.819 0.000 1.765 89 P CA 0.262 62.568 63.100 -1.323 0.000 1.034 89 P CB -0.358 30.215 31.700 -1.878 0.000 1.984 90 L N 2.511 123.598 121.223 -0.227 0.000 2.262 90 L HA 0.336 4.668 4.340 -0.013 0.000 0.288 90 L C 0.054 177.044 176.870 0.201 0.000 1.035 90 L CA -0.033 54.879 54.840 0.120 0.000 0.820 90 L CB 0.914 43.137 42.059 0.273 0.000 1.204 90 L HN -0.036 nan 8.230 nan 0.000 0.424 91 T N 6.278 120.913 114.554 0.136 0.000 2.853 91 T HA 0.280 4.623 4.350 -0.013 0.000 0.298 91 T C 0.613 175.160 174.700 -0.254 0.000 0.978 91 T CA 0.060 62.175 62.100 0.025 0.000 1.152 91 T CB -0.100 68.754 68.868 -0.023 0.000 0.914 91 T HN 0.402 nan 8.240 nan 0.000 0.539 92 I N 4.640 124.872 120.570 -0.562 0.000 2.581 92 I HA 0.156 4.318 4.170 -0.013 0.000 0.285 92 I C 1.177 177.008 176.117 -0.478 0.000 1.129 92 I CA 0.062 60.767 61.300 -0.991 0.000 1.397 92 I CB -0.230 37.273 38.000 -0.827 0.000 1.399 92 I HN 0.694 nan 8.210 nan 0.000 0.537 93 T N 2.841 117.191 114.554 -0.340 0.000 2.906 93 T HA 0.335 4.677 4.350 -0.013 0.000 0.295 93 T C 0.418 175.107 174.700 -0.019 0.000 1.075 93 T CA -0.913 61.123 62.100 -0.107 0.000 1.005 93 T CB 1.923 70.790 68.868 -0.002 0.000 1.136 93 T HN 0.368 nan 8.240 nan 0.000 0.498 94 L N 2.642 123.866 121.223 0.002 0.000 2.046 94 L HA 0.083 4.415 4.340 -0.013 0.000 0.208 94 L C 2.546 179.469 176.870 0.088 0.000 1.077 94 L CA 1.894 56.753 54.840 0.033 0.000 0.747 94 L CB -0.802 41.267 42.059 0.016 0.000 0.896 94 L HN 0.716 nan 8.230 nan 0.000 0.432 95 V N -0.242 119.745 119.914 0.122 0.000 2.407 95 V HA -0.280 3.832 4.120 -0.013 0.000 0.248 95 V C 2.710 178.964 176.094 0.267 0.000 1.055 95 V CA 2.034 64.464 62.300 0.217 0.000 1.049 95 V CB -0.347 31.618 31.823 0.237 0.000 0.662 95 V HN 0.575 nan 8.190 nan 0.000 0.455 96 R N -0.239 120.389 120.500 0.213 0.000 2.093 96 R HA -0.097 4.235 4.340 -0.013 0.000 0.224 96 R C 2.239 178.608 176.300 0.114 0.000 1.101 96 R CA 1.359 57.500 56.100 0.067 0.000 0.979 96 R CB -0.321 30.126 30.300 0.245 0.000 0.877 96 R HN 0.581 nan 8.270 nan 0.000 0.441 97 E N 1.545 121.897 120.200 0.254 0.000 2.333 97 E HA -0.183 4.159 4.350 -0.013 0.000 0.198 97 E C 1.105 177.753 176.600 0.079 0.000 1.007 97 E CA 1.286 57.841 56.400 0.258 0.000 0.845 97 E CB 0.113 29.929 29.700 0.193 0.000 0.766 97 E HN 0.343 nan 8.360 nan 0.000 0.507 98 E N -0.906 119.321 120.200 0.046 0.000 2.371 98 E HA -0.049 4.294 4.350 -0.013 0.000 0.194 98 E C 1.662 178.236 176.600 -0.042 0.000 1.012 98 E CA 0.934 57.343 56.400 0.016 0.000 0.860 98 E CB 0.507 30.239 29.700 0.052 0.000 0.811 98 E HN 0.378 nan 8.360 nan 0.000 0.502 99 V N -1.394 118.440 119.914 -0.134 0.000 3.635 99 V HA 0.283 4.395 4.120 -0.013 0.000 0.266 99 V C 0.699 176.601 176.094 -0.319 0.000 1.316 99 V CA -0.326 61.826 62.300 -0.247 0.000 1.060 99 V CB -0.241 31.337 31.823 -0.409 0.000 0.820 99 V HN 0.109 nan 8.190 nan 0.000 0.447 100 I N -2.216 118.154 120.570 -0.332 0.000 2.934 100 I HA 0.725 4.887 4.170 -0.013 0.000 0.306 100 I C -1.429 174.504 176.117 -0.308 0.000 1.110 100 I CA -0.789 60.284 61.300 -0.378 0.000 1.019 100 I CB 2.163 39.829 38.000 -0.557 0.000 1.227 100 I HN -0.192 nan 8.210 nan 0.000 0.434 101 D N 3.271 123.505 120.400 -0.276 0.000 2.256 101 D HA 0.461 5.093 4.640 -0.013 0.000 0.250 101 D C -1.165 174.984 176.300 -0.250 0.000 1.093 101 D CA 0.524 54.427 54.000 -0.162 0.000 0.882 101 D CB 1.263 42.003 40.800 -0.100 0.000 1.185 101 D HN 0.299 nan 8.370 nan 0.000 0.437 102 F N 0.676 120.609 119.950 -0.028 0.000 2.495 102 F HA 0.209 4.730 4.527 -0.010 0.000 0.327 102 F C 1.104 176.915 175.800 0.018 0.000 1.103 102 F CA -0.885 57.115 58.000 -0.000 0.000 0.949 102 F CB 1.320 40.318 39.000 -0.004 0.000 1.142 102 F HN 0.152 nan 8.300 nan 0.000 0.457 103 S N 2.752 118.600 115.700 0.246 0.000 2.580 103 S HA 0.183 4.645 4.470 -0.013 0.000 0.261 103 S C 0.064 174.762 174.600 0.164 0.000 1.366 103 S CA -0.982 57.327 58.200 0.181 0.000 0.996 103 S CB 0.364 63.677 63.200 0.189 0.000 0.902 103 S HN 0.421 nan 8.310 nan 0.000 0.566 104 K N 1.793 122.258 120.400 0.109 0.000 2.469 104 K HA 0.179 4.492 4.320 -0.013 0.000 0.274 104 K C -2.371 174.282 176.600 0.087 0.000 0.983 104 K CA -1.379 54.949 56.287 0.067 0.000 0.974 104 K CB -0.595 31.934 32.500 0.049 0.000 0.913 104 K HN 0.527 nan 8.250 nan 0.000 0.493 105 P HA 0.013 nan 4.420 nan 0.000 0.271 105 P C 0.169 177.478 177.300 0.015 0.000 1.216 105 P CA -0.041 63.017 63.100 -0.070 0.000 0.776 105 P CB 0.128 31.712 31.700 -0.193 0.000 0.881 106 F N 0.486 120.487 119.950 0.085 0.000 2.746 106 F HA 0.499 5.019 4.527 -0.011 0.000 0.297 106 F C 0.582 176.446 175.800 0.106 0.000 1.113 106 F CA -0.272 57.797 58.000 0.115 0.000 1.367 106 F CB 0.189 39.303 39.000 0.189 0.000 1.111 106 F HN 0.112 nan 8.300 nan 0.000 0.590 107 M N 1.249 120.642 119.600 -0.344 0.000 2.414 107 M HA 0.419 4.892 4.480 -0.013 0.000 0.287 107 M C -1.175 174.841 176.300 -0.473 0.000 1.181 107 M CA -0.622 54.504 55.300 -0.290 0.000 0.933 107 M CB 2.040 34.530 32.600 -0.184 0.000 1.732 107 M HN 0.103 nan 8.290 nan 0.000 0.486 108 S N 4.907 120.384 115.700 -0.372 0.000 2.654 108 S HA 0.934 5.397 4.470 -0.013 0.000 0.283 108 S C -0.775 173.552 174.600 -0.455 0.000 1.180 108 S CA -0.715 57.250 58.200 -0.391 0.000 1.021 108 S CB 1.765 64.811 63.200 -0.256 0.000 1.018 108 S HN 0.862 nan 8.310 nan 0.000 0.532 109 L N -2.113 118.842 121.223 -0.447 0.000 2.838 109 L HA 0.971 5.303 4.340 -0.013 0.000 0.266 109 L C -0.600 176.087 176.870 -0.306 0.000 1.040 109 L CA -0.525 54.088 54.840 -0.380 0.000 0.906 109 L CB 1.009 42.756 42.059 -0.519 0.000 1.501 109 L HN 1.042 nan 8.230 nan 0.000 0.407 110 G N 0.409 109.063 108.800 -0.245 0.000 2.690 110 G HA2 0.637 4.589 3.960 -0.013 0.000 0.293 110 G HA3 0.637 4.589 3.960 -0.013 0.000 0.293 110 G C -1.047 173.702 174.900 -0.251 0.000 1.399 110 G CA -0.862 44.083 45.100 -0.259 0.000 0.890 110 G HN 0.671 nan 8.290 nan 0.000 0.485 111 I N 1.468 121.826 120.570 -0.353 0.000 2.692 111 I HA 0.323 4.485 4.170 -0.013 0.000 0.284 111 I C 0.923 176.910 176.117 -0.217 0.000 1.159 111 I CA 0.507 61.609 61.300 -0.331 0.000 1.423 111 I CB 1.134 38.793 38.000 -0.568 0.000 1.380 111 I HN 0.607 nan 8.210 nan 0.000 0.580 112 S N 6.053 121.673 115.700 -0.132 0.000 2.671 112 S HA 0.707 5.169 4.470 -0.013 0.000 0.277 112 S C -0.863 173.708 174.600 -0.049 0.000 1.165 112 S CA -0.975 57.182 58.200 -0.072 0.000 0.822 112 S CB 1.642 64.818 63.200 -0.040 0.000 1.150 112 S HN 0.396 nan 8.310 nan 0.000 0.479 113 I N 1.636 122.192 120.570 -0.024 0.000 2.378 113 I HA 0.422 4.585 4.170 -0.013 0.000 0.291 113 I C -0.296 175.831 176.117 0.017 0.000 0.992 113 I CA -0.533 60.755 61.300 -0.020 0.000 1.154 113 I CB 1.771 39.751 38.000 -0.034 0.000 1.315 113 I HN 0.684 nan 8.210 nan 0.000 0.448 114 M N 8.538 128.168 119.600 0.051 0.000 2.205 114 M HA 0.632 5.104 4.480 -0.013 0.000 0.344 114 M C -1.127 175.225 176.300 0.086 0.000 1.085 114 M CA -0.511 54.849 55.300 0.100 0.000 1.001 114 M CB 1.279 33.993 32.600 0.191 0.000 1.626 114 M HN 0.625 nan 8.290 nan 0.000 0.442 115 I N 0.886 121.497 120.570 0.068 0.000 2.846 115 I HA 0.574 4.737 4.170 -0.013 0.000 0.307 115 I C -0.827 175.331 176.117 0.068 0.000 1.053 115 I CA -1.117 60.218 61.300 0.059 0.000 1.050 115 I CB 1.812 39.830 38.000 0.029 0.000 1.239 115 I HN 0.665 nan 8.210 nan 0.000 0.439 116 K N 3.082 123.524 120.400 0.070 0.000 2.401 116 K HA 0.183 4.495 4.320 -0.013 0.000 0.278 116 K C -0.303 176.322 176.600 0.043 0.000 1.018 116 K CA -0.275 56.048 56.287 0.059 0.000 0.981 116 K CB 0.624 33.161 32.500 0.062 0.000 0.933 116 K HN 0.574 nan 8.250 nan 0.000 0.477 117 K N 1.369 121.791 120.400 0.036 0.000 2.511 117 K HA -0.087 4.226 4.320 -0.013 0.000 0.280 117 K C 0.858 177.472 176.600 0.024 0.000 1.008 117 K CA 1.158 57.461 56.287 0.027 0.000 1.050 117 K CB 0.319 32.833 32.500 0.023 0.000 0.889 117 K HN 0.960 nan 8.250 nan 0.000 0.484 118 G N 2.117 110.929 108.800 0.020 0.000 2.234 118 G HA2 -0.255 3.697 3.960 -0.013 0.000 0.235 118 G HA3 -0.255 3.697 3.960 -0.013 0.000 0.235 118 G C 0.240 175.149 174.900 0.016 0.000 0.997 118 G CA 0.023 45.133 45.100 0.017 0.000 0.623 118 G HN 0.593 nan 8.290 nan 0.000 0.514 119 T N 4.218 118.784 114.554 0.020 0.000 2.866 119 T HA 0.403 4.746 4.350 -0.013 0.000 0.293 119 T C -1.581 173.123 174.700 0.007 0.000 1.005 119 T CA 0.609 62.719 62.100 0.017 0.000 1.162 119 T CB 1.342 70.222 68.868 0.021 0.000 0.968 119 T HN 0.260 nan 8.240 nan 0.000 0.530 120 P HA 0.302 nan 4.420 nan 0.000 0.226 120 P C -0.824 176.469 177.300 -0.012 0.000 1.783 120 P CA -0.053 63.045 63.100 -0.002 0.000 0.980 120 P CB -0.265 31.434 31.700 -0.001 0.000 1.967 121 I N 1.475 122.036 120.570 -0.015 0.000 2.607 121 I HA 0.208 4.371 4.170 -0.013 0.000 0.290 121 I C 0.583 176.686 176.117 -0.022 0.000 1.129 121 I CA -0.696 60.586 61.300 -0.030 0.000 1.042 121 I CB 2.510 40.479 38.000 -0.051 0.000 1.242 121 I HN -0.054 nan 8.210 nan 0.000 0.421 122 E N 2.613 122.799 120.200 -0.023 0.000 2.641 122 E HA 0.168 4.510 4.350 -0.013 0.000 0.224 122 E C -0.242 176.352 176.600 -0.011 0.000 0.951 122 E CA -0.043 56.350 56.400 -0.012 0.000 1.102 122 E CB 0.890 30.586 29.700 -0.008 0.000 1.091 122 E HN 0.663 nan 8.360 nan 0.000 0.507 123 S N -1.592 114.096 115.700 -0.021 0.000 2.615 123 S HA 0.631 5.093 4.470 -0.013 0.000 0.268 123 S C 0.667 175.256 174.600 -0.018 0.000 1.146 123 S CA -0.476 57.721 58.200 -0.004 0.000 0.818 123 S CB 0.813 64.018 63.200 0.009 0.000 1.111 123 S HN -0.031 nan 8.310 nan 0.000 0.465 124 A N 0.759 123.604 122.820 0.042 0.000 1.902 124 A HA -0.034 4.279 4.320 -0.013 0.000 0.217 124 A C 1.935 179.538 177.584 0.033 0.000 1.181 124 A CA 1.926 54.009 52.037 0.076 0.000 0.623 124 A CB -1.204 17.997 19.000 0.335 0.000 0.818 124 A HN 0.961 nan 8.150 nan 0.000 0.443 125 E N -0.072 120.150 120.200 0.036 0.000 2.058 125 E HA -0.274 4.068 4.350 -0.013 0.000 0.194 125 E C 1.375 177.959 176.600 -0.027 0.000 0.997 125 E CA 1.558 57.959 56.400 0.001 0.000 0.801 125 E CB -0.178 29.518 29.700 -0.006 0.000 0.746 125 E HN 0.550 nan 8.360 nan 0.000 0.450 126 D N 0.664 121.041 120.400 -0.038 0.000 2.106 126 D HA -0.207 4.425 4.640 -0.013 0.000 0.191 126 D C 2.146 178.389 176.300 -0.095 0.000 0.997 126 D CA 1.022 54.990 54.000 -0.054 0.000 0.834 126 D CB -0.469 40.301 40.800 -0.050 0.000 0.956 126 D HN 0.255 nan 8.370 nan 0.000 0.448 127 L N 0.906 122.023 121.223 -0.176 0.000 2.043 127 L HA -0.216 4.117 4.340 -0.013 0.000 0.212 127 L C 2.546 179.283 176.870 -0.222 0.000 1.075 127 L CA 1.640 56.270 54.840 -0.350 0.000 0.752 127 L CB -0.609 40.965 42.059 -0.807 0.000 0.891 127 L HN 0.117 nan 8.230 nan 0.000 0.432 128 S N -0.795 114.832 115.700 -0.120 0.000 2.447 128 S HA -0.151 4.311 4.470 -0.013 0.000 0.233 128 S C 1.703 176.310 174.600 0.012 0.000 1.006 128 S CA 0.727 58.940 58.200 0.022 0.000 0.957 128 S CB -0.194 63.046 63.200 0.067 0.000 0.773 128 S HN 0.390 nan 8.310 nan 0.000 0.507 129 K N 0.841 121.231 120.400 -0.017 0.000 2.387 129 K HA 0.174 4.487 4.320 -0.013 0.000 0.198 129 K C 0.201 176.788 176.600 -0.022 0.000 1.022 129 K CA -0.052 56.227 56.287 -0.014 0.000 1.128 129 K CB 0.298 32.789 32.500 -0.015 0.000 0.853 129 K HN 0.697 nan 8.250 nan 0.000 0.523 130 Q N -1.772 118.008 119.800 -0.034 0.000 2.553 130 Q HA 0.265 4.598 4.340 -0.013 0.000 0.293 130 Q C 0.281 176.236 176.000 -0.074 0.000 1.038 130 Q CA -0.851 54.928 55.803 -0.040 0.000 0.777 130 Q CB 1.217 29.936 28.738 -0.033 0.000 1.487 130 Q HN -0.032 nan 8.270 nan 0.000 0.426 131 T N -4.248 110.261 114.554 -0.074 0.000 2.969 131 T HA 0.250 4.593 4.350 -0.013 0.000 0.258 131 T C 0.732 175.394 174.700 -0.064 0.000 0.962 131 T CA 0.249 62.280 62.100 -0.114 0.000 0.903 131 T CB -0.043 68.778 68.868 -0.079 0.000 1.177 131 T HN 0.567 nan 8.240 nan 0.000 0.511 132 E N 1.005 121.188 120.200 -0.027 0.000 2.153 132 E HA 0.071 4.413 4.350 -0.013 0.000 0.194 132 E C 0.005 176.615 176.600 0.017 0.000 0.988 132 E CA 0.752 57.151 56.400 -0.002 0.000 0.811 132 E CB -0.042 29.660 29.700 0.003 0.000 0.746 132 E HN 0.601 nan 8.360 nan 0.000 0.466 133 I N 1.195 121.777 120.570 0.021 0.000 2.330 133 I HA 0.206 4.369 4.170 -0.013 0.000 0.289 133 I C 0.066 176.236 176.117 0.089 0.000 1.001 133 I CA -0.730 60.606 61.300 0.060 0.000 1.193 133 I CB 1.484 39.514 38.000 0.049 0.000 1.345 133 I HN -0.078 nan 8.210 nan 0.000 0.461 134 A N 6.876 129.764 122.820 0.113 0.000 2.366 134 A HA 0.636 4.948 4.320 -0.013 0.000 0.249 134 A C -0.876 176.745 177.584 0.061 0.000 1.084 134 A CA 0.155 52.264 52.037 0.120 0.000 0.794 134 A CB 0.323 19.473 19.000 0.250 0.000 1.034 134 A HN 0.730 nan 8.150 nan 0.000 0.491 135 Y N -2.437 117.861 120.300 -0.003 0.000 2.558 135 Y HA 0.698 5.243 4.550 -0.009 0.000 0.333 135 Y C -0.088 175.723 175.900 -0.149 0.000 1.125 135 Y CA -0.479 57.432 58.100 -0.314 0.000 1.039 135 Y CB 0.594 38.913 38.460 -0.236 0.000 1.331 135 Y HN 1.152 nan 8.280 nan 0.000 0.456 136 G N 0.190 108.956 108.800 -0.057 0.000 2.706 136 G HA2 0.663 4.616 3.960 -0.013 0.000 0.307 136 G HA3 0.663 4.616 3.960 -0.013 0.000 0.307 136 G C -1.289 173.731 174.900 0.200 0.000 1.307 136 G CA -0.417 44.685 45.100 0.004 0.000 0.790 136 G HN 1.249 nan 8.290 nan 0.000 0.503 137 T N -2.543 112.225 114.554 0.357 0.000 2.838 137 T HA 0.647 4.989 4.350 -0.013 0.000 0.292 137 T C -0.826 174.237 174.700 0.606 0.000 1.113 137 T CA -0.619 61.712 62.100 0.386 0.000 1.008 137 T CB 1.625 70.731 68.868 0.397 0.000 1.259 137 T HN 0.903 nan 8.240 nan 0.000 0.520 138 L N 1.953 123.449 121.223 0.454 0.000 2.453 138 L HA 0.365 4.698 4.340 -0.013 0.000 0.272 138 L C -0.133 176.928 176.870 0.319 0.000 1.182 138 L CA 0.261 55.351 54.840 0.417 0.000 0.858 138 L CB -0.066 42.190 42.059 0.328 0.000 1.120 138 L HN 0.640 nan 8.230 nan 0.000 0.474 139 D N 2.614 123.177 120.400 0.272 0.000 2.362 139 D HA 0.160 4.792 4.640 -0.013 0.000 0.242 139 D C 0.557 176.946 176.300 0.149 0.000 1.132 139 D CA 0.602 54.692 54.000 0.150 0.000 0.907 139 D CB 1.039 41.916 40.800 0.128 0.000 1.195 139 D HN 0.690 nan 8.370 nan 0.000 0.429 140 S N -0.695 115.064 115.700 0.098 0.000 3.586 140 S HA -0.076 4.386 4.470 -0.013 0.000 0.309 140 S C 0.377 175.081 174.600 0.174 0.000 1.195 140 S CA 0.694 58.967 58.200 0.121 0.000 0.895 140 S CB -1.357 61.922 63.200 0.133 0.000 0.983 140 S HN 0.805 nan 8.310 nan 0.000 0.563 141 G N 0.539 109.417 108.800 0.131 0.000 2.949 141 G HA2 0.648 4.601 3.960 -0.013 0.000 0.285 141 G HA3 0.648 4.601 3.960 -0.013 0.000 0.285 141 G C 0.572 175.502 174.900 0.050 0.000 1.395 141 G CA 0.150 45.304 45.100 0.090 0.000 0.901 141 G HN 0.663 nan 8.290 nan 0.000 0.519 142 S N -1.235 114.464 115.700 -0.002 0.000 2.428 142 S HA -0.081 4.381 4.470 -0.013 0.000 0.230 142 S C 2.025 176.630 174.600 0.009 0.000 1.014 142 S CA 2.044 60.243 58.200 -0.001 0.000 0.957 142 S CB -0.433 62.743 63.200 -0.039 0.000 0.784 142 S HN 0.462 nan 8.310 nan 0.000 0.499 143 T N 2.352 116.912 114.554 0.009 0.000 2.708 143 T HA -0.043 4.299 4.350 -0.013 0.000 0.266 143 T C 1.761 176.618 174.700 0.262 0.000 1.037 143 T CA 1.614 63.759 62.100 0.075 0.000 1.146 143 T CB -0.307 68.594 68.868 0.055 0.000 0.865 143 T HN 0.533 nan 8.240 nan 0.000 0.435 144 K N 0.724 121.260 120.400 0.226 0.000 2.057 144 K HA -0.181 4.131 4.320 -0.013 0.000 0.207 144 K C 2.363 178.969 176.600 0.011 0.000 1.049 144 K CA 1.599 58.027 56.287 0.235 0.000 0.931 144 K CB -0.068 32.516 32.500 0.140 0.000 0.714 144 K HN 0.166 nan 8.250 nan 0.000 0.440 145 E N 0.217 120.404 120.200 -0.023 0.000 2.110 145 E HA -0.199 4.143 4.350 -0.013 0.000 0.193 145 E C 1.664 178.173 176.600 -0.152 0.000 0.988 145 E CA 1.247 57.575 56.400 -0.121 0.000 0.804 145 E CB -0.400 29.270 29.700 -0.050 0.000 0.745 145 E HN 0.371 nan 8.360 nan 0.000 0.458 146 F N -0.200 119.612 119.950 -0.230 0.000 2.091 146 F HA -0.204 4.319 4.527 -0.007 0.000 0.299 146 F C 1.643 177.183 175.800 -0.434 0.000 1.103 146 F CA 1.691 59.479 58.000 -0.353 0.000 1.228 146 F CB -0.402 38.306 39.000 -0.486 0.000 0.984 146 F HN 0.064 nan 8.300 nan 0.000 0.477 147 F N 0.409 120.298 119.950 -0.102 0.000 2.146 147 F HA -0.053 4.465 4.527 -0.015 0.000 0.298 147 F C 2.724 178.132 175.800 -0.654 0.000 1.096 147 F CA 1.706 59.611 58.000 -0.158 0.000 1.275 147 F CB -0.942 38.224 39.000 0.276 0.000 1.008 147 F HN -0.139 nan 8.300 nan 0.000 0.480 148 R N 0.303 120.155 120.500 -1.080 0.000 2.105 148 R HA -0.128 4.204 4.340 -0.013 0.000 0.239 148 R C 1.863 177.737 176.300 -0.711 0.000 1.135 148 R CA 1.299 56.427 56.100 -1.621 0.000 0.967 148 R CB 0.030 29.589 30.300 -1.235 0.000 0.861 148 R HN 0.073 nan 8.270 nan 0.000 0.442 149 R N -0.110 120.103 120.500 -0.478 0.000 2.312 149 R HA 0.135 4.467 4.340 -0.013 0.000 0.205 149 R C 0.551 176.683 176.300 -0.281 0.000 0.904 149 R CA 0.049 55.967 56.100 -0.303 0.000 1.052 149 R CB 0.110 30.267 30.300 -0.240 0.000 1.014 149 R HN 0.003 nan 8.270 nan 0.000 0.503 150 S N 1.472 116.949 115.700 -0.373 0.000 2.546 150 S HA 0.022 4.485 4.470 -0.013 0.000 0.290 150 S C 0.850 175.375 174.600 -0.126 0.000 1.290 150 S CA 0.117 58.123 58.200 -0.324 0.000 1.069 150 S CB 0.549 63.513 63.200 -0.393 0.000 0.846 150 S HN 0.169 nan 8.310 nan 0.000 0.495 151 K N 3.999 124.338 120.400 -0.102 0.000 2.374 151 K HA 0.269 4.581 4.320 -0.013 0.000 0.196 151 K C -0.008 176.568 176.600 -0.040 0.000 1.023 151 K CA 0.124 56.382 56.287 -0.048 0.000 1.103 151 K CB 0.142 32.614 32.500 -0.047 0.000 0.848 151 K HN 0.588 nan 8.250 nan 0.000 0.528 152 I N 1.412 121.952 120.570 -0.050 0.000 2.496 152 I HA -0.001 4.161 4.170 -0.013 0.000 0.285 152 I C 1.570 177.618 176.117 -0.116 0.000 1.080 152 I CA -0.372 60.864 61.300 -0.108 0.000 1.404 152 I CB 1.376 39.271 38.000 -0.176 0.000 1.403 152 I HN 0.117 nan 8.210 nan 0.000 0.539 153 A N 6.678 129.428 122.820 -0.117 0.000 1.859 153 A HA -0.197 4.115 4.320 -0.013 0.000 0.217 153 A C 2.206 179.759 177.584 -0.052 0.000 1.198 153 A CA 2.511 54.511 52.037 -0.062 0.000 0.629 153 A CB -1.041 17.924 19.000 -0.059 0.000 0.830 153 A HN 0.750 nan 8.150 nan 0.000 0.446 154 V N -3.327 116.483 119.914 -0.174 0.000 2.332 154 V HA -0.254 3.858 4.120 -0.013 0.000 0.248 154 V C 2.275 178.442 176.094 0.122 0.000 1.055 154 V CA 2.254 64.489 62.300 -0.109 0.000 1.038 154 V CB -1.511 30.164 31.823 -0.246 0.000 0.651 154 V HN 0.377 nan 8.190 nan 0.000 0.450 155 F N 1.168 121.244 119.950 0.209 0.000 2.259 155 F HA 0.074 4.591 4.527 -0.017 0.000 0.298 155 F C 2.353 178.384 175.800 0.386 0.000 1.088 155 F CA 0.871 59.088 58.000 0.363 0.000 1.358 155 F CB -1.127 37.964 39.000 0.152 0.000 1.040 155 F HN 0.244 nan 8.300 nan 0.000 0.505 156 D N 0.844 121.462 120.400 0.363 0.000 2.117 156 D HA -0.195 4.437 4.640 -0.013 0.000 0.197 156 D C 2.196 178.697 176.300 0.334 0.000 0.987 156 D CA 1.175 55.367 54.000 0.320 0.000 0.829 156 D CB -0.074 40.829 40.800 0.171 0.000 0.961 156 D HN 0.248 nan 8.370 nan 0.000 0.460 157 K N -0.399 120.158 120.400 0.262 0.000 2.026 157 K HA -0.132 4.180 4.320 -0.013 0.000 0.208 157 K C 2.434 179.224 176.600 0.316 0.000 1.048 157 K CA 1.217 57.642 56.287 0.229 0.000 0.929 157 K CB -0.065 32.532 32.500 0.161 0.000 0.713 157 K HN 0.125 nan 8.250 nan 0.000 0.439 158 M N -0.394 119.456 119.600 0.417 0.000 2.080 158 M HA -0.223 4.249 4.480 -0.013 0.000 0.260 158 M C 2.127 178.700 176.300 0.455 0.000 1.068 158 M CA 1.766 57.374 55.300 0.513 0.000 1.109 158 M CB -0.556 32.361 32.600 0.528 0.000 1.342 158 M HN 0.428 nan 8.290 nan 0.000 0.405 159 W N 1.253 122.741 121.300 0.313 0.000 2.338 159 W HA -0.206 4.445 4.660 -0.014 0.000 0.304 159 W C 1.757 178.369 176.519 0.154 0.000 1.212 159 W CA 1.898 59.389 57.345 0.243 0.000 1.264 159 W CB -0.353 29.278 29.460 0.285 0.000 1.142 159 W HN 0.196 nan 8.180 nan 0.000 0.512 160 T N 0.314 114.904 114.554 0.060 0.000 2.720 160 T HA -0.318 4.025 4.350 -0.013 0.000 0.268 160 T C 1.318 175.927 174.700 -0.151 0.000 1.037 160 T CA 2.036 64.091 62.100 -0.076 0.000 1.144 160 T CB -0.921 67.996 68.868 0.082 0.000 0.864 160 T HN 0.393 nan 8.240 nan 0.000 0.444 161 Y N 1.590 121.814 120.300 -0.127 0.000 2.133 161 Y HA -0.025 4.517 4.550 -0.013 0.000 0.287 161 Y C 2.266 177.978 175.900 -0.313 0.000 1.134 161 Y CA 1.191 59.181 58.100 -0.183 0.000 1.133 161 Y CB -0.516 37.858 38.460 -0.142 0.000 0.987 161 Y HN 0.089 nan 8.280 nan 0.000 0.502 162 M N 0.893 119.970 119.600 -0.871 0.000 2.117 162 M HA -0.176 4.296 4.480 -0.013 0.000 0.262 162 M C 2.346 178.196 176.300 -0.750 0.000 1.065 162 M CA 2.187 56.883 55.300 -1.007 0.000 1.114 162 M CB -0.426 31.880 32.600 -0.491 0.000 1.361 162 M HN 0.377 nan 8.290 nan 0.000 0.408 163 R N -0.766 119.257 120.500 -0.795 0.000 2.148 163 R HA -0.015 4.317 4.340 -0.013 0.000 0.227 163 R C 1.366 177.463 176.300 -0.339 0.000 1.103 163 R CA 1.613 57.334 56.100 -0.631 0.000 0.983 163 R CB -0.475 29.234 30.300 -0.986 0.000 0.874 163 R HN 0.125 nan 8.270 nan 0.000 0.451 164 S N 0.110 115.576 115.700 -0.390 0.000 2.539 164 S HA 0.339 4.801 4.470 -0.013 0.000 0.221 164 S C 0.384 174.820 174.600 -0.274 0.000 0.987 164 S CA -0.096 57.951 58.200 -0.256 0.000 0.929 164 S CB 0.834 63.921 63.200 -0.189 0.000 0.832 164 S HN 0.525 nan 8.310 nan 0.000 0.492 165 A N 1.891 124.436 122.820 -0.459 0.000 2.498 165 A HA 0.343 4.656 4.320 -0.013 0.000 0.239 165 A C 0.137 177.584 177.584 -0.229 0.000 1.068 165 A CA 0.302 52.083 52.037 -0.426 0.000 0.766 165 A CB 0.223 18.745 19.000 -0.796 0.000 1.003 165 A HN 0.415 nan 8.150 nan 0.000 0.497 166 E N 1.715 121.838 120.200 -0.129 0.000 2.256 166 E HA 0.458 4.800 4.350 -0.013 0.000 0.268 166 E C -2.137 174.434 176.600 -0.049 0.000 0.877 166 E CA -1.551 54.801 56.400 -0.080 0.000 0.757 166 E CB 1.456 31.123 29.700 -0.055 0.000 1.183 166 E HN 0.753 nan 8.360 nan 0.000 0.418 167 P HA 0.053 nan 4.420 nan 0.000 0.277 167 P C -0.189 177.058 177.300 -0.087 0.000 1.276 167 P CA -0.560 62.507 63.100 -0.055 0.000 0.788 167 P CB 0.613 32.285 31.700 -0.046 0.000 1.114 168 S N -0.681 114.977 115.700 -0.071 0.000 2.558 168 S HA 0.020 4.482 4.470 -0.013 0.000 0.293 168 S C 1.210 175.717 174.600 -0.156 0.000 1.292 168 S CA -0.256 57.893 58.200 -0.085 0.000 1.063 168 S CB -0.210 63.008 63.200 0.031 0.000 0.831 168 S HN 0.344 nan 8.310 nan 0.000 0.499 169 V N 3.557 123.256 119.914 -0.358 0.000 3.541 169 V HA 0.385 4.498 4.120 -0.013 0.000 0.267 169 V C 0.177 176.113 176.094 -0.263 0.000 1.213 169 V CA 0.050 62.175 62.300 -0.292 0.000 1.149 169 V CB -1.131 30.436 31.823 -0.425 0.000 0.822 169 V HN 0.615 nan 8.190 nan 0.000 0.462 170 F N 1.700 121.714 119.950 0.107 0.000 2.379 170 F HA 0.705 5.224 4.527 -0.014 0.000 0.332 170 F C 0.265 176.139 175.800 0.123 0.000 1.096 170 F CA -0.801 57.292 58.000 0.155 0.000 1.105 170 F CB 1.500 40.575 39.000 0.125 0.000 1.189 170 F HN 0.034 nan 8.300 nan 0.000 0.515 171 V N 0.681 120.815 119.914 0.367 0.000 3.001 171 V HA 0.626 4.738 4.120 -0.013 0.000 0.314 171 V C 0.240 176.464 176.094 0.216 0.000 1.099 171 V CA -1.139 61.288 62.300 0.212 0.000 0.989 171 V CB 1.999 33.887 31.823 0.109 0.000 1.040 171 V HN 0.860 nan 8.190 nan 0.000 0.434 172 R N 0.979 121.565 120.500 0.142 0.000 2.312 172 R HA 0.331 4.664 4.340 -0.013 0.000 0.205 172 R C 0.428 176.812 176.300 0.141 0.000 0.904 172 R CA 0.701 56.884 56.100 0.139 0.000 1.052 172 R CB 0.121 30.479 30.300 0.097 0.000 1.014 172 R HN 0.968 nan 8.270 nan 0.000 0.503 173 T N -4.003 110.630 114.554 0.132 0.000 2.900 173 T HA 0.262 4.604 4.350 -0.013 0.000 0.303 173 T C 0.577 175.369 174.700 0.153 0.000 1.142 173 T CA -0.640 61.545 62.100 0.142 0.000 1.007 173 T CB 1.952 70.873 68.868 0.089 0.000 1.156 173 T HN -0.046 nan 8.240 nan 0.000 0.490 174 T N 1.640 116.322 114.554 0.214 0.000 2.699 174 T HA -0.112 4.230 4.350 -0.013 0.000 0.268 174 T C 2.419 177.170 174.700 0.085 0.000 1.036 174 T CA 1.905 64.145 62.100 0.234 0.000 1.147 174 T CB -0.858 68.187 68.868 0.294 0.000 0.862 174 T HN 0.901 nan 8.240 nan 0.000 0.446 175 A N 1.249 124.117 122.820 0.078 0.000 1.917 175 A HA -0.208 4.104 4.320 -0.013 0.000 0.219 175 A C 2.211 179.781 177.584 -0.023 0.000 1.182 175 A CA 2.095 54.155 52.037 0.037 0.000 0.633 175 A CB -0.695 18.333 19.000 0.047 0.000 0.819 175 A HN 0.582 nan 8.150 nan 0.000 0.448 176 E N -0.964 119.214 120.200 -0.037 0.000 2.051 176 E HA -0.106 4.236 4.350 -0.013 0.000 0.192 176 E C 2.160 178.641 176.600 -0.199 0.000 0.991 176 E CA 1.043 57.392 56.400 -0.085 0.000 0.799 176 E CB -0.405 29.267 29.700 -0.047 0.000 0.748 176 E HN 0.578 nan 8.360 nan 0.000 0.449 177 G N 0.105 108.689 108.800 -0.360 0.000 2.418 177 G HA2 -0.248 3.704 3.960 -0.013 0.000 0.217 177 G HA3 -0.248 3.704 3.960 -0.013 0.000 0.217 177 G C 1.667 176.277 174.900 -0.483 0.000 1.158 177 G CA 0.975 45.593 45.100 -0.803 0.000 0.771 177 G HN 0.182 nan 8.290 nan 0.000 0.545 178 V N 1.662 121.410 119.914 -0.277 0.000 2.295 178 V HA -0.158 3.954 4.120 -0.013 0.000 0.246 178 V C 3.352 179.430 176.094 -0.027 0.000 1.049 178 V CA 2.056 64.328 62.300 -0.047 0.000 1.024 178 V CB -1.006 30.840 31.823 0.038 0.000 0.648 178 V HN 0.482 nan 8.190 nan 0.000 0.447 179 A N -0.016 122.771 122.820 -0.055 0.000 1.908 179 A HA -0.305 4.007 4.320 -0.013 0.000 0.218 179 A C 2.412 179.960 177.584 -0.061 0.000 1.181 179 A CA 2.337 54.347 52.037 -0.045 0.000 0.627 179 A CB -0.619 18.351 19.000 -0.051 0.000 0.818 179 A HN 0.501 nan 8.150 nan 0.000 0.445 180 R N -0.558 119.866 120.500 -0.126 0.000 2.081 180 R HA -0.086 4.247 4.340 -0.013 0.000 0.235 180 R C 1.942 178.235 176.300 -0.011 0.000 1.131 180 R CA 1.644 57.630 56.100 -0.190 0.000 0.960 180 R CB -0.380 29.610 30.300 -0.517 0.000 0.856 180 R HN 0.321 nan 8.270 nan 0.000 0.436 181 V N 0.885 120.883 119.914 0.140 0.000 2.295 181 V HA -0.236 3.876 4.120 -0.013 0.000 0.246 181 V C 2.368 178.529 176.094 0.111 0.000 1.049 181 V CA 1.976 64.411 62.300 0.225 0.000 1.024 181 V CB -0.498 31.454 31.823 0.215 0.000 0.648 181 V HN 0.377 nan 8.190 nan 0.000 0.447 182 R N -0.043 120.495 120.500 0.063 0.000 2.115 182 R HA -0.079 4.253 4.340 -0.013 0.000 0.230 182 R C 1.996 178.313 176.300 0.029 0.000 1.111 182 R CA 1.106 57.231 56.100 0.042 0.000 0.976 182 R CB -0.148 30.168 30.300 0.028 0.000 0.870 182 R HN 0.462 nan 8.270 nan 0.000 0.445 183 K N -0.613 119.796 120.400 0.016 0.000 2.358 183 K HA 0.162 4.474 4.320 -0.013 0.000 0.197 183 K C 0.682 177.287 176.600 0.009 0.000 1.025 183 K CA 0.055 56.345 56.287 0.004 0.000 1.104 183 K CB 0.969 33.459 32.500 -0.017 0.000 0.855 183 K HN -0.076 nan 8.250 nan 0.000 0.531 184 S N 0.865 116.585 115.700 0.033 0.000 2.568 184 S HA 0.111 4.573 4.470 -0.013 0.000 0.232 184 S C -0.253 174.383 174.600 0.059 0.000 0.975 184 S CA -0.230 57.999 58.200 0.048 0.000 0.949 184 S CB 0.116 63.368 63.200 0.087 0.000 0.829 184 S HN 0.225 nan 8.310 nan 0.000 0.479 185 K N 0.726 121.155 120.400 0.048 0.000 3.035 185 K HA -0.231 4.082 4.320 -0.013 0.000 0.262 185 K C 0.844 177.473 176.600 0.049 0.000 1.024 185 K CA 0.343 56.655 56.287 0.041 0.000 0.748 185 K CB -2.183 30.335 32.500 0.030 0.000 1.247 185 K HN 0.622 nan 8.250 nan 0.000 0.482 186 G N -0.201 108.638 108.800 0.066 0.000 2.175 186 G HA2 -0.302 3.651 3.960 -0.013 0.000 0.244 186 G HA3 -0.302 3.651 3.960 -0.013 0.000 0.244 186 G C 0.542 175.488 174.900 0.077 0.000 0.982 186 G CA 0.424 45.563 45.100 0.064 0.000 0.641 186 G HN 0.206 nan 8.290 nan 0.000 0.527 187 K N -0.629 119.829 120.400 0.098 0.000 2.417 187 K HA 0.311 4.623 4.320 -0.013 0.000 0.196 187 K C -0.179 176.536 176.600 0.192 0.000 1.023 187 K CA -0.161 56.193 56.287 0.110 0.000 1.122 187 K CB 0.339 32.891 32.500 0.087 0.000 0.850 187 K HN 0.571 nan 8.250 nan 0.000 0.521 188 Y N 0.220 120.555 120.300 0.060 0.000 2.421 188 Y HA 0.486 5.029 4.550 -0.011 0.000 0.339 188 Y C -1.412 174.557 175.900 0.115 0.000 0.996 188 Y CA -1.221 56.931 58.100 0.087 0.000 1.046 188 Y CB 1.588 40.083 38.460 0.058 0.000 1.226 188 Y HN -0.014 nan 8.280 nan 0.000 0.445 189 A N 4.985 127.591 122.820 -0.356 0.000 2.355 189 A HA 0.646 4.958 4.320 -0.013 0.000 0.324 189 A C -2.410 174.945 177.584 -0.382 0.000 1.117 189 A CA -0.563 51.347 52.037 -0.211 0.000 0.785 189 A CB 0.854 19.789 19.000 -0.109 0.000 1.254 189 A HN 0.696 nan 8.150 nan 0.000 0.453 190 Y N 1.696 121.874 120.300 -0.203 0.000 2.364 190 Y HA 0.612 5.155 4.550 -0.012 0.000 0.340 190 Y C -1.039 174.869 175.900 0.013 0.000 0.975 190 Y CA -1.192 56.871 58.100 -0.062 0.000 1.089 190 Y CB 1.436 39.985 38.460 0.149 0.000 1.192 190 Y HN 0.553 nan 8.280 nan 0.000 0.454 191 L N 8.048 129.048 121.223 -0.372 0.000 2.257 191 L HA 0.583 4.916 4.340 -0.013 0.000 0.290 191 L C -0.650 175.910 176.870 -0.517 0.000 1.044 191 L CA -0.353 54.314 54.840 -0.288 0.000 0.810 191 L CB 0.577 42.590 42.059 -0.078 0.000 1.193 191 L HN 0.663 nan 8.230 nan 0.000 0.425 192 L N -0.180 120.845 121.223 -0.329 0.000 2.600 192 L HA 0.642 4.974 4.340 -0.013 0.000 0.257 192 L C -0.923 175.897 176.870 -0.084 0.000 1.048 192 L CA -1.090 53.607 54.840 -0.238 0.000 0.869 192 L CB 1.892 43.850 42.059 -0.169 0.000 1.482 192 L HN 0.329 nan 8.230 nan 0.000 0.408 193 E N 0.563 120.751 120.200 -0.020 0.000 2.373 193 E HA 0.110 4.453 4.350 -0.013 0.000 0.267 193 E C 0.856 177.491 176.600 0.059 0.000 1.032 193 E CA 0.409 56.806 56.400 -0.005 0.000 0.889 193 E CB 1.423 31.154 29.700 0.052 0.000 0.984 193 E HN 0.758 nan 8.360 nan 0.000 0.425 194 S N 1.611 117.314 115.700 0.005 0.000 2.383 194 S HA -0.265 4.197 4.470 -0.013 0.000 0.229 194 S C 1.980 176.663 174.600 0.140 0.000 1.030 194 S CA 1.874 60.096 58.200 0.037 0.000 1.002 194 S CB -0.886 62.293 63.200 -0.035 0.000 0.829 194 S HN 0.736 nan 8.310 nan 0.000 0.467 195 T N 0.821 115.479 114.554 0.173 0.000 2.652 195 T HA -0.119 4.223 4.350 -0.013 0.000 0.267 195 T C 1.793 176.868 174.700 0.626 0.000 1.039 195 T CA 1.710 64.028 62.100 0.363 0.000 1.153 195 T CB -0.690 68.437 68.868 0.431 0.000 0.863 195 T HN 0.302 nan 8.240 nan 0.000 0.428 196 M N 2.010 121.911 119.600 0.502 0.000 2.117 196 M HA 0.030 4.502 4.480 -0.013 0.000 0.262 196 M C 2.393 178.914 176.300 0.367 0.000 1.065 196 M CA 1.283 56.847 55.300 0.440 0.000 1.114 196 M CB -0.915 31.903 32.600 0.362 0.000 1.361 196 M HN 0.232 nan 8.290 nan 0.000 0.408 197 N N 0.500 119.371 118.700 0.287 0.000 2.069 197 N HA -0.188 4.544 4.740 -0.013 0.000 0.191 197 N C 1.518 177.163 175.510 0.226 0.000 1.031 197 N CA 1.739 54.921 53.050 0.220 0.000 0.852 197 N CB -0.103 38.473 38.487 0.149 0.000 1.018 197 N HN 0.475 nan 8.380 nan 0.000 0.423 198 E N -1.345 119.023 120.200 0.280 0.000 2.110 198 E HA -0.219 4.124 4.350 -0.013 0.000 0.193 198 E C 1.684 178.486 176.600 0.337 0.000 0.988 198 E CA 1.010 57.593 56.400 0.304 0.000 0.804 198 E CB -0.245 29.651 29.700 0.327 0.000 0.745 198 E HN 0.491 nan 8.360 nan 0.000 0.458 199 Y N 1.234 121.684 120.300 0.249 0.000 2.163 199 Y HA -0.180 4.360 4.550 -0.016 0.000 0.288 199 Y C 1.969 177.868 175.900 -0.002 0.000 1.136 199 Y CA 1.177 59.252 58.100 -0.040 0.000 1.147 199 Y CB -0.017 38.231 38.460 -0.353 0.000 0.987 199 Y HN -0.048 nan 8.280 nan 0.000 0.509 200 I N 0.754 121.356 120.570 0.053 0.000 2.286 200 I HA -0.272 3.890 4.170 -0.013 0.000 0.248 200 I C 2.362 178.445 176.117 -0.056 0.000 1.115 200 I CA 1.729 63.021 61.300 -0.014 0.000 1.392 200 I CB -1.339 36.743 38.000 0.137 0.000 1.065 200 I HN 0.395 nan 8.210 nan 0.000 0.418 201 E N 0.707 120.913 120.200 0.009 0.000 2.147 201 E HA -0.252 4.090 4.350 -0.013 0.000 0.199 201 E C 1.333 177.910 176.600 -0.038 0.000 1.005 201 E CA 1.301 57.709 56.400 0.012 0.000 0.810 201 E CB 0.211 29.946 29.700 0.059 0.000 0.736 201 E HN 0.420 nan 8.360 nan 0.000 0.460 202 Q N 0.161 119.899 119.800 -0.103 0.000 2.204 202 Q HA 0.137 4.469 4.340 -0.013 0.000 0.209 202 Q C -0.393 175.475 176.000 -0.220 0.000 0.861 202 Q CA 0.150 55.871 55.803 -0.136 0.000 0.971 202 Q CB 0.750 29.424 28.738 -0.106 0.000 1.095 202 Q HN 0.037 nan 8.270 nan 0.000 0.486 203 R N 0.775 121.135 120.500 -0.232 0.000 2.589 203 R HA 0.387 4.719 4.340 -0.013 0.000 0.293 203 R C 0.070 176.309 176.300 -0.102 0.000 0.963 203 R CA -0.667 55.307 56.100 -0.210 0.000 0.905 203 R CB 1.346 31.482 30.300 -0.273 0.000 1.144 203 R HN -0.010 nan 8.270 nan 0.000 0.459 204 K N 2.849 123.205 120.400 -0.073 0.000 2.527 204 K HA 0.001 4.314 4.320 -0.013 0.000 0.278 204 K C -1.372 175.214 176.600 -0.024 0.000 0.981 204 K CA -0.664 55.600 56.287 -0.039 0.000 1.009 204 K CB 0.376 32.859 32.500 -0.028 0.000 0.895 204 K HN 0.323 nan 8.250 nan 0.000 0.493 205 P HA 0.102 nan 4.420 nan 0.000 0.255 205 P C -0.726 176.569 177.300 -0.009 0.000 1.427 205 P CA -0.093 63.002 63.100 -0.009 0.000 0.863 205 P CB -0.369 31.331 31.700 -0.000 0.000 1.444 206 c N 1.031 119.621 118.600 -0.017 0.000 4.350 206 c HA -0.113 4.449 4.570 -0.013 0.000 0.302 206 c C 1.062 175.153 174.090 0.001 0.000 1.390 206 c CA 1.037 57.358 56.329 -0.014 0.000 2.016 206 c CB -3.042 39.457 42.510 -0.017 0.000 1.271 206 c HN 0.536 nan 8.230 nan 0.000 0.760 207 D N -0.662 119.744 120.400 0.009 0.000 2.469 207 D HA 0.171 4.804 4.640 -0.013 0.000 0.215 207 D C 0.492 176.811 176.300 0.031 0.000 1.154 207 D CA 0.756 54.767 54.000 0.019 0.000 0.832 207 D CB 0.037 40.849 40.800 0.019 0.000 1.008 207 D HN 0.679 nan 8.370 nan 0.000 0.506 208 T N -2.696 111.879 114.554 0.034 0.000 2.942 208 T HA 0.715 5.057 4.350 -0.013 0.000 0.289 208 T C -0.282 174.445 174.700 0.046 0.000 1.044 208 T CA -0.941 61.189 62.100 0.050 0.000 1.023 208 T CB 2.481 71.391 68.868 0.070 0.000 1.123 208 T HN 0.080 nan 8.240 nan 0.000 0.512 209 M N 1.263 120.894 119.600 0.053 0.000 2.421 209 M HA 0.451 4.924 4.480 -0.013 0.000 0.287 209 M C -1.376 174.956 176.300 0.053 0.000 1.183 209 M CA -0.757 54.572 55.300 0.047 0.000 0.916 209 M CB 2.378 34.999 32.600 0.035 0.000 1.701 209 M HN 0.865 nan 8.290 nan 0.000 0.470 210 K N 3.695 124.127 120.400 0.053 0.000 2.276 210 K HA 0.591 4.903 4.320 -0.013 0.000 0.283 210 K C -1.282 175.336 176.600 0.030 0.000 1.044 210 K CA -0.530 55.786 56.287 0.048 0.000 0.944 210 K CB 0.789 33.323 32.500 0.056 0.000 1.012 210 K HN 0.531 nan 8.250 nan 0.000 0.472 211 V N 0.616 120.541 119.914 0.020 0.000 2.823 211 V HA 0.901 5.014 4.120 -0.013 0.000 0.312 211 V C 0.043 176.140 176.094 0.005 0.000 1.072 211 V CA 0.054 62.360 62.300 0.010 0.000 0.937 211 V CB 0.816 32.642 31.823 0.005 0.000 1.013 211 V HN 1.097 nan 8.190 nan 0.000 0.430 212 G N 1.852 110.655 108.800 0.005 0.000 2.795 212 G HA2 0.372 4.325 3.960 -0.013 0.000 0.664 212 G HA3 0.372 4.325 3.960 -0.013 0.000 0.664 212 G C 0.159 175.061 174.900 0.004 0.000 1.381 212 G CA -0.074 45.031 45.100 0.007 0.000 0.853 212 G HN 2.132 nan 8.290 nan 0.000 0.545 213 G N -0.357 108.448 108.800 0.008 0.000 2.562 213 G HA2 0.521 4.474 3.960 -0.013 0.000 0.275 213 G HA3 0.521 4.474 3.960 -0.013 0.000 0.275 213 G C 0.169 175.061 174.900 -0.013 0.000 1.196 213 G CA -0.182 44.917 45.100 -0.002 0.000 0.908 213 G HN 0.846 nan 8.290 nan 0.000 0.524 214 N N -0.631 118.046 118.700 -0.039 0.000 2.479 214 N HA 0.067 4.800 4.740 -0.013 0.000 0.257 214 N C 1.132 176.592 175.510 -0.082 0.000 1.232 214 N CA -0.513 52.487 53.050 -0.083 0.000 0.920 214 N CB 1.441 39.860 38.487 -0.113 0.000 1.105 214 N HN 0.160 nan 8.380 nan 0.000 0.444 215 L N 0.501 121.621 121.223 -0.171 0.000 2.313 215 L HA 0.056 4.388 4.340 -0.013 0.000 0.214 215 L C 0.653 177.385 176.870 -0.229 0.000 1.119 215 L CA 1.134 55.853 54.840 -0.201 0.000 0.809 215 L CB -0.678 41.050 42.059 -0.551 0.000 0.933 215 L HN 0.668 nan 8.230 nan 0.000 0.449 216 D N -3.728 116.485 120.400 -0.310 0.000 2.692 216 D HA 0.350 4.982 4.640 -0.013 0.000 0.303 216 D C -0.840 175.333 176.300 -0.212 0.000 1.278 216 D CA -0.716 53.135 54.000 -0.247 0.000 0.852 216 D CB 1.398 41.965 40.800 -0.388 0.000 1.375 216 D HN -0.273 nan 8.370 nan 0.000 0.453 217 S N -0.750 114.848 115.700 -0.170 0.000 2.779 217 S HA 0.589 5.051 4.470 -0.013 0.000 0.293 217 S C -0.877 173.612 174.600 -0.184 0.000 1.150 217 S CA -0.695 57.403 58.200 -0.169 0.000 1.057 217 S CB 0.007 63.133 63.200 -0.122 0.000 1.021 217 S HN 0.666 nan 8.310 nan 0.000 0.485 218 K N 2.517 122.774 120.400 -0.239 0.000 2.234 218 K HA 0.875 5.187 4.320 -0.013 0.000 0.263 218 K C -0.290 176.105 176.600 -0.343 0.000 1.006 218 K CA -1.180 54.950 56.287 -0.261 0.000 0.854 218 K CB 0.857 33.204 32.500 -0.254 0.000 1.497 218 K HN 0.575 nan 8.250 nan 0.000 0.417 219 G N -0.177 108.394 108.800 -0.382 0.000 2.690 219 G HA2 0.533 4.485 3.960 -0.013 0.000 0.293 219 G HA3 0.533 4.485 3.960 -0.013 0.000 0.293 219 G C -1.938 172.677 174.900 -0.475 0.000 1.399 219 G CA -0.622 44.190 45.100 -0.479 0.000 0.890 219 G HN 0.291 nan 8.290 nan 0.000 0.485 220 Y N -0.043 119.947 120.300 -0.516 0.000 2.304 220 Y HA 0.648 5.194 4.550 -0.007 0.000 0.328 220 Y C 0.961 176.511 175.900 -0.584 0.000 1.123 220 Y CA -0.907 56.832 58.100 -0.602 0.000 1.218 220 Y CB 1.824 39.738 38.460 -0.909 0.000 1.207 220 Y HN 0.674 nan 8.280 nan 0.000 0.495 221 G N 2.328 111.185 108.800 0.096 0.000 2.519 221 G HA2 0.626 4.578 3.960 -0.013 0.000 0.307 221 G HA3 0.626 4.578 3.960 -0.013 0.000 0.307 221 G C -1.194 174.094 174.900 0.647 0.000 1.266 221 G CA -0.988 44.349 45.100 0.396 0.000 0.970 221 G HN 0.574 nan 8.290 nan 0.000 0.481 222 I N 1.400 122.288 120.570 0.530 0.000 2.471 222 I HA 0.395 4.558 4.170 -0.013 0.000 0.286 222 I C 0.801 177.003 176.117 0.141 0.000 1.079 222 I CA -0.054 61.415 61.300 0.282 0.000 1.398 222 I CB 1.311 39.400 38.000 0.149 0.000 1.403 222 I HN 0.494 nan 8.210 nan 0.000 0.530 223 A N 5.050 127.854 122.820 -0.027 0.000 2.340 223 A HA 0.877 5.189 4.320 -0.013 0.000 0.331 223 A C -0.169 177.272 177.584 -0.238 0.000 1.140 223 A CA -0.415 51.439 52.037 -0.305 0.000 0.801 223 A CB 1.273 19.879 19.000 -0.656 0.000 1.234 223 A HN 0.709 nan 8.150 nan 0.000 0.469 224 T N -0.418 113.975 114.554 -0.269 0.000 2.903 224 T HA 0.732 5.074 4.350 -0.013 0.000 0.299 224 T C -3.225 171.338 174.700 -0.229 0.000 1.093 224 T CA -2.002 59.976 62.100 -0.203 0.000 1.002 224 T CB 1.512 70.296 68.868 -0.139 0.000 1.127 224 T HN 0.305 nan 8.240 nan 0.000 0.488 225 P HA 0.198 nan 4.420 nan 0.000 0.267 225 P C -0.389 176.814 177.300 -0.161 0.000 1.200 225 P CA -0.445 62.540 63.100 -0.192 0.000 0.772 225 P CB 0.381 31.989 31.700 -0.154 0.000 0.855 226 K N 1.795 122.100 120.400 -0.159 0.000 2.436 226 K HA 0.222 4.535 4.320 -0.013 0.000 0.282 226 K C 1.241 177.790 176.600 -0.085 0.000 1.044 226 K CA 1.118 57.334 56.287 -0.119 0.000 1.028 226 K CB -0.667 31.766 32.500 -0.112 0.000 0.919 226 K HN 0.798 nan 8.250 nan 0.000 0.474 227 G N 2.104 110.864 108.800 -0.067 0.000 2.179 227 G HA2 -0.308 3.644 3.960 -0.013 0.000 0.260 227 G HA3 -0.308 3.644 3.960 -0.013 0.000 0.260 227 G C 0.199 175.068 174.900 -0.052 0.000 0.977 227 G CA 0.402 45.471 45.100 -0.050 0.000 0.641 227 G HN 0.674 nan 8.290 nan 0.000 0.533 228 S N 0.574 116.233 115.700 -0.068 0.000 2.561 228 S HA 0.321 4.783 4.470 -0.013 0.000 0.294 228 S C 2.013 176.583 174.600 -0.050 0.000 1.294 228 S CA 1.103 59.261 58.200 -0.069 0.000 1.055 228 S CB 0.593 63.738 63.200 -0.092 0.000 0.819 228 S HN 1.652 nan 8.310 nan 0.000 0.503 229 S N 4.868 120.542 115.700 -0.044 0.000 2.474 229 S HA -0.021 4.442 4.470 -0.013 0.000 0.235 229 S C 1.652 176.240 174.600 -0.019 0.000 0.997 229 S CA 0.603 58.788 58.200 -0.026 0.000 0.949 229 S CB -0.433 62.755 63.200 -0.020 0.000 0.766 229 S HN 0.736 nan 8.310 nan 0.000 0.517 230 L N 1.121 122.318 121.223 -0.043 0.000 2.291 230 L HA 0.101 4.433 4.340 -0.013 0.000 0.214 230 L C 2.813 179.681 176.870 -0.003 0.000 1.120 230 L CA 0.711 55.532 54.840 -0.031 0.000 0.799 230 L CB -1.022 40.972 42.059 -0.107 0.000 0.925 230 L HN 0.521 nan 8.230 nan 0.000 0.446 231 G N -0.255 108.535 108.800 -0.017 0.000 2.459 231 G HA2 -0.267 3.685 3.960 -0.013 0.000 0.217 231 G HA3 -0.267 3.685 3.960 -0.013 0.000 0.217 231 G C 1.549 176.460 174.900 0.019 0.000 1.183 231 G CA 1.393 46.489 45.100 -0.007 0.000 0.776 231 G HN 0.247 nan 8.290 nan 0.000 0.552 232 T N 2.127 116.692 114.554 0.018 0.000 2.643 232 T HA -0.065 4.278 4.350 -0.013 0.000 0.264 232 T C 0.240 174.964 174.700 0.039 0.000 1.045 232 T CA 1.699 63.815 62.100 0.027 0.000 1.155 232 T CB -0.968 67.913 68.868 0.021 0.000 0.863 232 T HN 0.246 nan 8.240 nan 0.000 0.420 233 P HA -0.025 nan 4.420 nan 0.000 0.215 233 P C 1.702 179.048 177.300 0.076 0.000 1.153 233 P CA 0.634 63.775 63.100 0.068 0.000 0.853 233 P CB -0.320 31.436 31.700 0.094 0.000 0.788 234 V N 0.365 120.329 119.914 0.084 0.000 2.287 234 V HA -0.248 3.864 4.120 -0.013 0.000 0.248 234 V C 2.471 178.602 176.094 0.062 0.000 1.053 234 V CA 2.107 64.457 62.300 0.083 0.000 1.027 234 V CB -1.266 30.602 31.823 0.076 0.000 0.646 234 V HN 0.155 nan 8.190 nan 0.000 0.447 235 N N 0.103 118.838 118.700 0.058 0.000 2.084 235 N HA -0.104 4.629 4.740 -0.013 0.000 0.190 235 N C 1.754 177.289 175.510 0.042 0.000 1.030 235 N CA 1.550 54.634 53.050 0.058 0.000 0.849 235 N CB -0.325 38.193 38.487 0.051 0.000 1.012 235 N HN 0.423 nan 8.380 nan 0.000 0.423 236 L N 0.318 121.561 121.223 0.034 0.000 2.046 236 L HA -0.125 4.207 4.340 -0.013 0.000 0.208 236 L C 2.444 179.314 176.870 0.001 0.000 1.077 236 L CA 1.272 56.124 54.840 0.021 0.000 0.747 236 L CB -0.577 41.498 42.059 0.027 0.000 0.896 236 L HN 0.110 nan 8.230 nan 0.000 0.432 237 A N -0.214 122.606 122.820 0.000 0.000 1.902 237 A HA -0.130 4.183 4.320 -0.013 0.000 0.217 237 A C 2.361 179.893 177.584 -0.086 0.000 1.181 237 A CA 1.675 53.675 52.037 -0.061 0.000 0.623 237 A CB -0.766 18.219 19.000 -0.025 0.000 0.818 237 A HN 0.189 nan 8.150 nan 0.000 0.443 238 V N 0.175 120.081 119.914 -0.013 0.000 2.343 238 V HA -0.243 3.870 4.120 -0.013 0.000 0.247 238 V C 2.556 178.660 176.094 0.016 0.000 1.051 238 V CA 1.861 64.176 62.300 0.024 0.000 1.036 238 V CB -0.703 31.186 31.823 0.109 0.000 0.654 238 V HN 0.565 nan 8.190 nan 0.000 0.451 239 L N -0.373 120.857 121.223 0.012 0.000 2.046 239 L HA -0.212 4.121 4.340 -0.013 0.000 0.208 239 L C 2.585 179.444 176.870 -0.019 0.000 1.077 239 L CA 1.880 56.724 54.840 0.006 0.000 0.747 239 L CB -0.607 41.458 42.059 0.010 0.000 0.896 239 L HN 0.308 nan 8.230 nan 0.000 0.432 240 K N 0.526 120.896 120.400 -0.051 0.000 2.057 240 K HA -0.176 4.136 4.320 -0.013 0.000 0.207 240 K C 2.151 178.683 176.600 -0.112 0.000 1.049 240 K CA 1.252 57.490 56.287 -0.082 0.000 0.931 240 K CB -0.047 32.380 32.500 -0.121 0.000 0.714 240 K HN 0.194 nan 8.250 nan 0.000 0.440 241 L N 0.131 121.262 121.223 -0.153 0.000 2.056 241 L HA -0.179 4.153 4.340 -0.013 0.000 0.207 241 L C 2.633 179.484 176.870 -0.032 0.000 1.078 241 L CA 1.217 55.983 54.840 -0.124 0.000 0.749 241 L CB -0.532 41.445 42.059 -0.138 0.000 0.901 241 L HN 0.282 nan 8.230 nan 0.000 0.433 242 S N 0.028 115.727 115.700 -0.001 0.000 2.353 242 S HA -0.245 4.217 4.470 -0.013 0.000 0.222 242 S C 1.854 176.460 174.600 0.010 0.000 1.035 242 S CA 1.790 60.005 58.200 0.025 0.000 1.025 242 S CB -0.150 63.070 63.200 0.033 0.000 0.902 242 S HN 0.449 nan 8.310 nan 0.000 0.440 243 E N 0.299 120.498 120.200 -0.002 0.000 2.150 243 E HA -0.138 4.204 4.350 -0.013 0.000 0.193 243 E C 2.286 178.886 176.600 -0.001 0.000 0.985 243 E CA 1.021 57.420 56.400 -0.002 0.000 0.814 243 E CB -0.175 29.522 29.700 -0.004 0.000 0.752 243 E HN 0.656 nan 8.360 nan 0.000 0.466 244 Q N -0.617 119.179 119.800 -0.007 0.000 2.488 244 Q HA -0.034 4.298 4.340 -0.013 0.000 0.211 244 Q C 1.128 177.133 176.000 0.010 0.000 0.967 244 Q CA 0.575 56.379 55.803 0.001 0.000 0.926 244 Q CB 0.339 29.073 28.738 -0.006 0.000 0.992 244 Q HN 0.454 nan 8.270 nan 0.000 0.506 245 G N -0.378 108.430 108.800 0.013 0.000 2.179 245 G HA2 -0.296 3.656 3.960 -0.013 0.000 0.260 245 G HA3 -0.296 3.656 3.960 -0.013 0.000 0.260 245 G C 0.823 175.745 174.900 0.035 0.000 0.977 245 G CA 0.379 45.493 45.100 0.023 0.000 0.641 245 G HN 0.280 nan 8.290 nan 0.000 0.533 246 V N 1.045 120.976 119.914 0.028 0.000 2.358 246 V HA -0.104 4.009 4.120 -0.013 0.000 0.246 246 V C 2.927 179.058 176.094 0.062 0.000 1.047 246 V CA 2.247 64.566 62.300 0.032 0.000 1.035 246 V CB -0.516 31.308 31.823 0.001 0.000 0.658 246 V HN 0.493 nan 8.190 nan 0.000 0.452 247 L N -0.192 121.080 121.223 0.081 0.000 2.042 247 L HA -0.200 4.132 4.340 -0.013 0.000 0.210 247 L C 2.388 179.379 176.870 0.202 0.000 1.076 247 L CA 1.626 56.569 54.840 0.172 0.000 0.749 247 L CB -0.835 41.344 42.059 0.200 0.000 0.893 247 L HN 0.362 nan 8.230 nan 0.000 0.432 248 D N 0.256 120.730 120.400 0.123 0.000 2.117 248 D HA -0.146 4.487 4.640 -0.013 0.000 0.198 248 D C 2.201 178.575 176.300 0.124 0.000 0.982 248 D CA 1.091 55.151 54.000 0.100 0.000 0.828 248 D CB -0.026 40.804 40.800 0.050 0.000 0.967 248 D HN 0.298 nan 8.370 nan 0.000 0.464 249 K N 0.417 120.882 120.400 0.109 0.000 2.057 249 K HA -0.066 4.247 4.320 -0.013 0.000 0.207 249 K C 2.365 179.066 176.600 0.168 0.000 1.049 249 K CA 0.590 56.940 56.287 0.106 0.000 0.931 249 K CB -0.151 32.392 32.500 0.071 0.000 0.714 249 K HN 0.152 nan 8.250 nan 0.000 0.440 250 L N 0.786 122.140 121.223 0.219 0.000 2.093 250 L HA -0.193 4.139 4.340 -0.013 0.000 0.208 250 L C 2.515 179.785 176.870 0.666 0.000 1.085 250 L CA 1.074 56.130 54.840 0.361 0.000 0.755 250 L CB -0.331 41.810 42.059 0.138 0.000 0.904 250 L HN 0.108 nan 8.230 nan 0.000 0.435 251 K N 0.904 121.650 120.400 0.576 0.000 2.032 251 K HA -0.238 4.074 4.320 -0.013 0.000 0.209 251 K C 1.813 178.696 176.600 0.472 0.000 1.048 251 K CA 1.941 58.495 56.287 0.445 0.000 0.927 251 K CB -0.247 32.301 32.500 0.080 0.000 0.712 251 K HN 0.135 nan 8.250 nan 0.000 0.441 252 N N 0.374 119.260 118.700 0.309 0.000 2.120 252 N HA -0.198 4.534 4.740 -0.013 0.000 0.188 252 N C 1.599 177.278 175.510 0.283 0.000 1.024 252 N CA 1.627 54.848 53.050 0.285 0.000 0.852 252 N CB -0.075 38.506 38.487 0.158 0.000 1.003 252 N HN 0.256 nan 8.380 nan 0.000 0.424 253 K N -0.947 119.562 120.400 0.183 0.000 2.032 253 K HA -0.154 4.158 4.320 -0.013 0.000 0.209 253 K C 1.134 177.623 176.600 -0.184 0.000 1.048 253 K CA 1.685 57.920 56.287 -0.087 0.000 0.927 253 K CB -0.232 32.112 32.500 -0.260 0.000 0.712 253 K HN 0.357 nan 8.250 nan 0.000 0.441 254 W N -1.318 120.191 121.300 0.349 0.000 3.114 254 W HA 0.135 4.785 4.660 -0.017 0.000 0.279 254 W C 1.592 178.194 176.519 0.139 0.000 1.277 254 W CA -0.901 56.565 57.345 0.203 0.000 1.630 254 W CB 0.281 29.827 29.460 0.143 0.000 1.087 254 W HN 0.171 nan 8.180 nan 0.000 0.637 255 W N -1.929 119.577 121.300 0.342 0.000 3.798 255 W HA -0.008 4.650 4.660 -0.004 0.000 0.219 255 W C 2.171 178.816 176.519 0.210 0.000 1.353 255 W CA 0.150 57.685 57.345 0.317 0.000 2.514 255 W CB -1.518 28.096 29.460 0.256 0.000 1.337 255 W HN -0.315 nan 8.180 nan 0.000 0.595 256 Y N 2.470 122.984 120.300 0.357 0.000 2.081 256 Y HA -0.302 4.239 4.550 -0.016 0.000 0.280 256 Y C 1.974 177.940 175.900 0.109 0.000 1.163 256 Y CA 2.541 60.752 58.100 0.185 0.000 1.135 256 Y CB -0.702 37.840 38.460 0.137 0.000 0.970 256 Y HN -0.071 nan 8.280 nan 0.000 0.498 257 D N -0.186 120.280 120.400 0.109 0.000 2.264 257 D HA -0.110 4.522 4.640 -0.013 0.000 0.208 257 D C 1.568 177.808 176.300 -0.100 0.000 0.966 257 D CA 1.111 55.091 54.000 -0.034 0.000 0.864 257 D CB -0.159 40.649 40.800 0.014 0.000 0.933 257 D HN 0.429 nan 8.370 nan 0.000 0.499 258 K N 0.616 120.993 120.400 -0.037 0.000 2.444 258 K HA 0.123 4.435 4.320 -0.013 0.000 0.193 258 K C 0.995 177.532 176.600 -0.105 0.000 1.024 258 K CA -0.138 56.135 56.287 -0.025 0.000 1.077 258 K CB 0.517 33.097 32.500 0.135 0.000 0.833 258 K HN -0.017 nan 8.250 nan 0.000 0.517 259 G N 1.553 110.251 108.800 -0.170 0.000 2.313 259 G HA2 -0.069 3.884 3.960 -0.013 0.000 0.250 259 G HA3 -0.069 3.884 3.960 -0.013 0.000 0.250 259 G C 0.071 174.874 174.900 -0.161 0.000 1.281 259 G CA -0.132 44.852 45.100 -0.192 0.000 0.917 259 G HN 0.250 nan 8.290 nan 0.000 0.501 260 E N 0.924 121.043 120.200 -0.135 0.000 2.562 260 E HA 0.063 4.405 4.350 -0.013 0.000 0.214 260 E C 0.551 177.105 176.600 -0.077 0.000 0.979 260 E CA -0.121 56.221 56.400 -0.098 0.000 1.002 260 E CB 0.759 30.406 29.700 -0.088 0.000 1.048 260 E HN 0.455 nan 8.360 nan 0.000 0.488 261 c N 1.288 119.842 118.600 -0.078 0.000 2.563 261 c HA 0.510 5.072 4.570 -0.013 0.000 0.307 261 c C 1.161 175.228 174.090 -0.038 0.000 1.371 261 c CA -0.068 56.231 56.329 -0.050 0.000 1.772 261 c CB -1.038 41.445 42.510 -0.045 0.000 2.283 261 c HN 0.628 nan 8.230 nan 0.000 0.570 262 G N 1.379 110.151 108.800 -0.047 0.000 2.568 262 G HA2 0.213 4.166 3.960 -0.013 0.000 0.222 262 G HA3 0.213 4.166 3.960 -0.013 0.000 0.222 262 G C 0.030 174.912 174.900 -0.029 0.000 1.321 262 G CA -0.168 44.912 45.100 -0.032 0.000 0.893 262 G HN 0.924 nan 8.290 nan 0.000 0.569 263 A N 0.000 122.822 122.820 0.003 0.000 2.254 263 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 263 A CA 0.000 52.061 52.037 0.040 0.000 0.836 263 A CB 0.000 19.031 19.000 0.052 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486