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 1my4_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.612 176.600 0.020 0.000 0.988 4 K CA 0.000 56.292 56.287 0.008 0.000 0.838 4 K CB 0.000 nan 32.500 nan 0.000 1.064 5 T N 2.780 117.350 114.554 0.027 0.000 2.834 5 T HA 0.467 4.817 4.350 -0.000 0.000 0.298 5 T C 0.132 174.856 174.700 0.041 0.000 0.966 5 T CA -0.002 62.130 62.100 0.052 0.000 1.141 5 T CB 0.875 69.766 68.868 0.037 0.000 0.905 5 T HN 0.383 nan 8.240 nan 0.000 0.535 6 V N 5.561 125.515 119.914 0.067 0.000 2.485 6 V HA 0.051 4.171 4.120 -0.000 0.000 0.287 6 V C 0.540 176.675 176.094 0.068 0.000 1.022 6 V CA -0.297 61.996 62.300 -0.011 0.000 1.067 6 V CB 0.565 32.264 31.823 -0.207 0.000 0.967 6 V HN 0.634 nan 8.190 nan 0.000 0.479 7 V N 6.931 126.851 119.914 0.011 0.000 2.408 7 V HA 0.193 4.312 4.120 -0.000 0.000 0.267 7 V C 0.183 176.287 176.094 0.016 0.000 1.047 7 V CA -0.253 62.064 62.300 0.028 0.000 0.937 7 V CB 1.357 33.180 31.823 0.001 0.000 0.999 7 V HN 0.608 nan 8.190 nan 0.000 0.472 8 V N 4.600 124.550 119.914 0.060 0.000 2.350 8 V HA 0.311 4.431 4.120 -0.000 0.000 0.276 8 V C 0.499 176.580 176.094 -0.022 0.000 1.028 8 V CA -0.204 62.109 62.300 0.022 0.000 0.860 8 V CB 1.626 33.492 31.823 0.072 0.000 0.990 8 V HN 0.913 nan 8.190 nan 0.000 0.453 9 T N 3.925 118.447 114.554 -0.054 0.000 2.882 9 T HA 0.585 4.934 4.350 -0.000 0.000 0.287 9 T C -0.156 174.484 174.700 -0.102 0.000 0.992 9 T CA 0.136 62.191 62.100 -0.075 0.000 1.076 9 T CB 1.272 70.099 68.868 -0.070 0.000 0.961 9 T HN 0.914 nan 8.240 nan 0.000 0.490 10 T N 3.355 117.827 114.554 -0.136 0.000 2.671 10 T HA 0.677 5.027 4.350 -0.000 0.000 0.300 10 T C -1.746 172.835 174.700 -0.198 0.000 1.238 10 T CA -0.689 61.313 62.100 -0.163 0.000 1.020 10 T CB 1.153 69.918 68.868 -0.171 0.000 1.503 10 T HN 0.680 nan 8.240 nan 0.000 0.497 11 I N 1.490 121.932 120.570 -0.213 0.000 2.686 11 I HA 0.519 4.688 4.170 -0.000 0.000 0.295 11 I C -1.053 174.970 176.117 -0.157 0.000 1.114 11 I CA -1.214 59.949 61.300 -0.229 0.000 1.038 11 I CB 1.690 39.451 38.000 -0.398 0.000 1.238 11 I HN 0.572 nan 8.210 nan 0.000 0.420 12 L N 6.176 127.328 121.223 -0.118 0.000 2.536 12 L HA 0.241 4.580 4.340 -0.000 0.000 0.282 12 L C -0.628 176.230 176.870 -0.020 0.000 1.147 12 L CA 0.402 55.206 54.840 -0.060 0.000 0.936 12 L CB -0.149 41.889 42.059 -0.034 0.000 1.279 12 L HN 0.522 nan 8.230 nan 0.000 0.461 13 E N 2.258 122.464 120.200 0.009 0.000 2.361 13 E HA 0.224 4.573 4.350 -0.000 0.000 0.270 13 E C -0.995 175.638 176.600 0.056 0.000 0.911 13 E CA -0.359 56.087 56.400 0.075 0.000 0.818 13 E CB 1.310 31.091 29.700 0.135 0.000 1.332 13 E HN 0.359 nan 8.360 nan 0.000 0.402 14 S N 5.775 121.450 115.700 -0.040 0.000 2.549 14 S HA 0.198 4.668 4.470 -0.000 0.000 0.283 14 S C -1.788 172.406 174.600 -0.677 0.000 1.320 14 S CA -0.707 57.347 58.200 -0.242 0.000 1.058 14 S CB 0.855 64.001 63.200 -0.091 0.000 0.882 14 S HN 0.534 nan 8.310 nan 0.000 0.498 15 P HA 0.168 nan 4.420 nan 0.000 0.263 15 P C 0.031 176.911 177.300 -0.700 0.000 1.448 15 P CA -0.005 62.589 63.100 -0.843 0.000 0.983 15 P CB -0.002 31.121 31.700 -0.961 0.000 1.481 16 Y N 0.340 120.437 120.300 -0.339 0.000 2.133 16 Y HA -0.035 4.515 4.550 -0.000 0.000 0.287 16 Y C 1.429 177.186 175.900 -0.239 0.000 1.134 16 Y CA 1.131 59.124 58.100 -0.179 0.000 1.133 16 Y CB -0.354 38.066 38.460 -0.067 0.000 0.987 16 Y HN -0.240 nan 8.280 nan 0.000 0.502 17 V N 0.947 120.827 119.914 -0.056 0.000 2.655 17 V HA 0.374 4.494 4.120 -0.000 0.000 0.301 17 V C -0.651 175.402 176.094 -0.068 0.000 1.082 17 V CA -0.976 61.265 62.300 -0.100 0.000 0.899 17 V CB 1.779 33.532 31.823 -0.117 0.000 1.014 17 V HN 0.071 nan 8.190 nan 0.000 0.429 18 M N 4.535 124.113 119.600 -0.036 0.000 2.550 18 M HA 0.652 5.132 4.480 -0.000 0.000 0.292 18 M C -0.985 175.364 176.300 0.082 0.000 1.221 18 M CA -0.781 54.528 55.300 0.014 0.000 0.873 18 M CB 2.468 35.066 32.600 -0.002 0.000 1.727 18 M HN 0.350 nan 8.290 nan 0.000 0.459 19 M N 1.889 121.510 119.600 0.036 0.000 2.217 19 M HA 0.320 4.800 4.480 -0.000 0.000 0.354 19 M C -0.149 176.176 176.300 0.041 0.000 1.225 19 M CA 0.164 55.428 55.300 -0.060 0.000 1.137 19 M CB -0.000 32.415 32.600 -0.308 0.000 1.576 19 M HN 0.533 nan 8.290 nan 0.000 0.461 20 K N 1.951 122.392 120.400 0.068 0.000 2.276 20 K HA 0.158 4.477 4.320 -0.000 0.000 0.259 20 K C 1.435 178.148 176.600 0.189 0.000 1.001 20 K CA 0.213 56.575 56.287 0.125 0.000 0.927 20 K CB 0.470 33.027 32.500 0.096 0.000 0.969 20 K HN 0.696 nan 8.250 nan 0.000 0.490 21 K N 1.167 121.644 120.400 0.129 0.000 2.001 21 K HA -0.235 4.085 4.320 -0.000 0.000 0.214 21 K C 1.675 178.300 176.600 0.041 0.000 1.050 21 K CA 2.550 58.896 56.287 0.098 0.000 0.934 21 K CB -1.884 nan 32.500 nan 0.000 0.718 21 K HN 0.829 nan 8.250 nan 0.000 0.443 22 N N 1.462 120.166 118.700 0.006 0.000 2.466 22 N HA 0.258 4.998 4.740 -0.000 0.000 0.251 22 N C 1.170 176.620 175.510 -0.100 0.000 1.164 22 N CA 0.681 53.687 53.050 -0.073 0.000 0.888 22 N CB -0.981 nan 38.487 nan 0.000 1.177 22 N HN 0.914 nan 8.380 nan 0.000 0.498 23 H N -3.117 115.925 119.070 -0.046 0.000 2.457 23 H HA -0.025 4.531 4.556 -0.000 0.000 0.297 23 H C 1.939 177.216 175.328 -0.085 0.000 1.092 23 H CA 1.993 57.986 56.048 -0.092 0.000 1.309 23 H CB -0.349 29.335 29.762 -0.129 0.000 1.382 23 H HN 0.509 nan 8.280 nan 0.000 0.535 24 E N 2.002 121.891 120.200 -0.519 0.000 2.333 24 E HA 0.005 4.355 4.350 -0.000 0.000 0.198 24 E C 1.936 178.458 176.600 -0.130 0.000 1.007 24 E CA 1.427 57.656 56.400 -0.284 0.000 0.845 24 E CB -0.460 nan 29.700 nan 0.000 0.766 24 E HN 0.658 nan 8.360 nan 0.000 0.507 25 M N -0.638 118.893 119.600 -0.115 0.000 2.371 25 M HA 0.345 4.824 4.480 -0.000 0.000 0.246 25 M C 0.236 176.509 176.300 -0.045 0.000 1.103 25 M CA 0.285 55.545 55.300 -0.067 0.000 1.010 25 M CB 0.017 32.581 32.600 -0.061 0.000 1.457 25 M HN 0.173 nan 8.290 nan 0.000 0.486 26 L N -0.189 121.008 121.223 -0.044 0.000 2.304 26 L HA 0.499 4.839 4.340 -0.000 0.000 0.268 26 L C -0.349 176.496 176.870 -0.042 0.000 1.010 26 L CA -0.768 54.050 54.840 -0.037 0.000 0.813 26 L CB 1.651 43.688 42.059 -0.036 0.000 1.315 26 L HN 0.013 nan 8.230 nan 0.000 0.445 27 E N -0.895 119.279 120.200 -0.042 0.000 2.367 27 E HA 0.574 4.924 4.350 -0.000 0.000 0.273 27 E C -0.071 176.505 176.600 -0.040 0.000 0.903 27 E CA -0.183 56.194 56.400 -0.039 0.000 0.764 27 E CB 2.122 31.808 29.700 -0.024 0.000 1.252 27 E HN 0.770 nan 8.360 nan 0.000 0.446 28 G N 2.148 110.933 108.800 -0.024 0.000 2.583 28 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.292 28 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.292 28 G C 0.617 175.546 174.900 0.048 0.000 1.203 28 G CA 0.530 45.635 45.100 0.009 0.000 0.987 28 G HN 0.597 nan 8.290 nan 0.000 0.554 29 N N 1.608 120.341 118.700 0.056 0.000 2.309 29 N HA -0.025 4.715 4.740 -0.000 0.000 0.182 29 N C 1.910 177.494 175.510 0.124 0.000 1.018 29 N CA 1.522 54.664 53.050 0.154 0.000 0.876 29 N CB -0.270 38.236 38.487 0.032 0.000 0.972 29 N HN 0.609 nan 8.380 nan 0.000 0.434 30 E N 0.762 120.974 120.200 0.020 0.000 2.401 30 E HA -0.087 4.263 4.350 -0.000 0.000 0.199 30 E C 1.531 178.095 176.600 -0.060 0.000 1.023 30 E CA 0.338 56.739 56.400 0.003 0.000 0.859 30 E CB -0.140 29.556 29.700 -0.006 0.000 0.780 30 E HN 0.448 nan 8.360 nan 0.000 0.523 31 R N -0.316 120.048 120.500 -0.226 0.000 2.235 31 R HA -0.010 4.330 4.340 -0.000 0.000 0.213 31 R C 0.189 176.199 176.300 -0.483 0.000 1.059 31 R CA 0.561 56.410 56.100 -0.420 0.000 0.997 31 R CB 0.096 29.935 30.300 -0.769 0.000 0.884 31 R HN 0.135 nan 8.270 nan 0.000 0.462 32 Y N 0.437 120.752 120.300 0.025 0.000 2.528 32 Y HA 0.318 4.868 4.550 -0.000 0.000 0.335 32 Y C 0.053 175.961 175.900 0.013 0.000 1.093 32 Y CA -1.470 56.630 58.100 0.000 0.000 1.134 32 Y CB 1.307 39.757 38.460 -0.016 0.000 1.253 32 Y HN -0.013 nan 8.280 nan 0.000 0.478 33 E N -0.052 120.234 120.200 0.144 0.000 2.413 33 E HA 0.835 5.185 4.350 -0.000 0.000 0.277 33 E C -0.729 175.708 176.600 -0.273 0.000 0.958 33 E CA -1.231 55.196 56.400 0.045 0.000 0.779 33 E CB 2.636 32.446 29.700 0.182 0.000 1.278 33 E HN 0.915 nan 8.360 nan 0.000 0.456 34 G N 0.182 108.544 108.800 -0.731 0.000 2.368 34 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.302 34 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.302 34 G C -0.702 173.433 174.900 -1.274 0.000 1.329 34 G CA -0.323 43.914 45.100 -1.439 0.000 0.935 34 G HN 0.594 nan 8.290 nan 0.000 0.590 35 Y N -0.017 119.511 120.300 -1.286 0.000 2.097 35 Y HA -0.112 4.437 4.550 -0.000 0.000 0.282 35 Y C 3.003 178.808 175.900 -0.158 0.000 1.152 35 Y CA 3.135 60.928 58.100 -0.511 0.000 1.136 35 Y CB -0.457 37.928 38.460 -0.126 0.000 0.975 35 Y HN 0.539 nan 8.280 nan 0.000 0.498 36 C N -0.900 118.463 119.300 0.105 0.000 2.446 36 C HA -0.073 4.386 4.460 -0.000 0.000 0.279 36 C C 2.770 177.694 174.990 -0.111 0.000 1.366 36 C CA 0.815 59.843 59.018 0.017 0.000 1.763 36 C CB -1.148 26.651 27.740 0.098 0.000 1.929 36 C HN 0.514 nan 8.230 nan 0.000 0.509 37 V N 1.086 120.928 119.914 -0.120 0.000 2.358 37 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 37 V C 2.103 178.174 176.094 -0.038 0.000 1.047 37 V CA 2.144 64.412 62.300 -0.053 0.000 1.035 37 V CB -0.601 31.210 31.823 -0.021 0.000 0.658 37 V HN 0.438 nan 8.190 nan 0.000 0.452 38 D N -0.139 120.222 120.400 -0.066 0.000 2.144 38 D HA -0.119 4.520 4.640 -0.000 0.000 0.200 38 D C 1.908 178.137 176.300 -0.118 0.000 0.978 38 D CA 0.975 54.962 54.000 -0.022 0.000 0.833 38 D CB -0.240 40.601 40.800 0.069 0.000 0.961 38 D HN 0.329 nan 8.370 nan 0.000 0.470 39 L N 0.777 121.860 121.223 -0.233 0.000 2.093 39 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 39 L C 2.040 178.763 176.870 -0.244 0.000 1.085 39 L CA 1.530 56.202 54.840 -0.280 0.000 0.755 39 L CB -0.814 40.999 42.059 -0.409 0.000 0.904 39 L HN -0.040 nan 8.230 nan 0.000 0.435 40 A N -0.275 122.396 122.820 -0.248 0.000 1.877 40 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 40 A C 2.474 179.778 177.584 -0.467 0.000 1.186 40 A CA 1.918 53.738 52.037 -0.361 0.000 0.620 40 A CB -1.255 17.537 19.000 -0.347 0.000 0.822 40 A HN 0.563 nan 8.150 nan 0.000 0.443 41 A N -0.660 122.025 122.820 -0.225 0.000 1.940 41 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 41 A C 1.993 179.514 177.584 -0.106 0.000 1.176 41 A CA 1.776 53.775 52.037 -0.063 0.000 0.631 41 A CB -0.418 18.631 19.000 0.083 0.000 0.814 41 A HN 0.490 nan 8.150 nan 0.000 0.446 42 E N -0.251 119.891 120.200 -0.096 0.000 2.072 42 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 42 E C 2.006 178.594 176.600 -0.020 0.000 0.985 42 E CA 0.972 57.363 56.400 -0.016 0.000 0.801 42 E CB -0.320 29.362 29.700 -0.030 0.000 0.750 42 E HN 0.724 nan 8.360 nan 0.000 0.452 43 I N 1.081 121.560 120.570 -0.153 0.000 2.226 43 I HA -0.253 3.916 4.170 -0.000 0.000 0.245 43 I C 2.492 178.409 176.117 -0.332 0.000 1.100 43 I CA 1.100 62.308 61.300 -0.152 0.000 1.374 43 I CB -0.277 37.649 38.000 -0.123 0.000 1.057 43 I HN -0.004 nan 8.210 nan 0.000 0.413 44 A N 0.977 123.416 122.820 -0.635 0.000 1.902 44 A HA -0.254 4.065 4.320 -0.000 0.000 0.217 44 A C 2.595 179.810 177.584 -0.615 0.000 1.181 44 A CA 2.484 53.800 52.037 -1.203 0.000 0.623 44 A CB -0.898 17.573 19.000 -0.882 0.000 0.818 44 A HN 0.374 nan 8.150 nan 0.000 0.443 45 K N -0.822 119.408 120.400 -0.283 0.000 2.025 45 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 45 K C 1.947 178.430 176.600 -0.195 0.000 1.049 45 K CA 1.629 57.807 56.287 -0.182 0.000 0.933 45 K CB -1.242 31.185 32.500 -0.121 0.000 0.714 45 K HN 0.795 nan 8.250 nan 0.000 0.438 46 H N -1.109 117.870 119.070 -0.153 0.000 2.423 46 H HA -0.006 4.550 4.556 -0.000 0.000 0.297 46 H C 1.760 177.048 175.328 -0.068 0.000 1.075 46 H CA 1.534 57.528 56.048 -0.090 0.000 1.342 46 H CB 0.043 29.764 29.762 -0.069 0.000 1.395 46 H HN 0.522 nan 8.280 nan 0.000 0.530 47 C N -0.174 119.123 119.300 -0.005 0.000 2.791 47 C HA 0.267 4.727 4.460 -0.000 0.000 0.270 47 C C 1.500 176.536 174.990 0.076 0.000 1.257 47 C CA 0.484 59.551 59.018 0.082 0.000 1.699 47 C CB -0.389 27.505 27.740 0.256 0.000 1.904 47 C HN 0.773 nan 8.230 nan 0.000 0.603 48 G N 2.043 110.802 108.800 -0.069 0.000 2.298 48 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.287 48 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.287 48 G C -0.353 174.603 174.900 0.094 0.000 1.075 48 G CA 0.583 45.671 45.100 -0.020 0.000 0.960 48 G HN 0.744 nan 8.290 nan 0.000 0.502 49 F N -2.457 117.528 119.950 0.058 0.000 2.603 49 F HA 0.958 5.485 4.527 -0.000 0.000 0.317 49 F C -0.115 175.769 175.800 0.140 0.000 1.066 49 F CA -1.653 56.391 58.000 0.075 0.000 0.941 49 F CB 0.862 39.898 39.000 0.060 0.000 1.291 49 F HN 0.383 nan 8.300 nan 0.000 0.472 50 K N 1.197 121.840 120.400 0.405 0.000 2.118 50 K HA 0.729 5.049 4.320 -0.000 0.000 0.267 50 K C -1.659 175.206 176.600 0.442 0.000 0.991 50 K CA -0.109 56.348 56.287 0.283 0.000 0.916 50 K CB 0.693 33.263 32.500 0.116 0.000 1.041 50 K HN 1.055 nan 8.250 nan 0.000 0.455 51 Y N -2.236 118.184 120.300 0.200 0.000 2.655 51 Y HA 0.768 5.318 4.550 -0.000 0.000 0.336 51 Y C -0.599 175.361 175.900 0.100 0.000 1.154 51 Y CA -1.363 56.846 58.100 0.182 0.000 1.055 51 Y CB 1.482 40.115 38.460 0.288 0.000 1.295 51 Y HN 0.462 nan 8.280 nan 0.000 0.465 52 K N 2.745 123.222 120.400 0.129 0.000 2.545 52 K HA 0.586 4.906 4.320 -0.000 0.000 0.252 52 K C -1.650 175.035 176.600 0.142 0.000 0.948 52 K CA -0.614 55.695 56.287 0.037 0.000 0.827 52 K CB 0.793 33.308 32.500 0.024 0.000 1.128 52 K HN 0.884 nan 8.250 nan 0.000 0.429 53 L N 4.168 125.481 121.223 0.149 0.000 2.360 53 L HA 0.440 4.779 4.340 -0.000 0.000 0.276 53 L C 0.664 177.525 176.870 -0.014 0.000 1.121 53 L CA -0.154 54.729 54.840 0.072 0.000 0.845 53 L CB 1.263 43.331 42.059 0.016 0.000 1.143 53 L HN 0.949 nan 8.230 nan 0.000 0.452 54 T N 0.864 115.377 114.554 -0.069 0.000 2.886 54 T HA 0.556 4.906 4.350 -0.000 0.000 0.292 54 T C -0.414 174.211 174.700 -0.126 0.000 1.012 54 T CA -0.882 61.181 62.100 -0.061 0.000 0.982 54 T CB 1.720 70.581 68.868 -0.013 0.000 1.018 54 T HN 0.152 nan 8.240 nan 0.000 0.451 55 I N 3.199 123.696 120.570 -0.122 0.000 2.441 55 I HA 0.212 4.382 4.170 -0.000 0.000 0.287 55 I C 1.136 177.203 176.117 -0.083 0.000 1.049 55 I CA -1.044 60.176 61.300 -0.133 0.000 1.381 55 I CB 1.087 39.023 38.000 -0.106 0.000 1.409 55 I HN 0.665 nan 8.210 nan 0.000 0.523 56 V N 7.638 127.493 119.914 -0.099 0.000 2.584 56 V HA 0.012 4.132 4.120 -0.000 0.000 0.303 56 V C 1.637 177.702 176.094 -0.048 0.000 1.035 56 V CA 0.958 63.214 62.300 -0.073 0.000 1.172 56 V CB 0.884 32.646 31.823 -0.101 0.000 0.896 56 V HN 1.048 nan 8.190 nan 0.000 0.486 57 G N 5.093 113.879 108.800 -0.023 0.000 2.476 57 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 57 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 57 G C 0.959 175.853 174.900 -0.009 0.000 1.164 57 G CA 0.935 46.029 45.100 -0.010 0.000 0.768 57 G HN 1.014 nan 8.290 nan 0.000 0.560 58 D N -0.200 120.197 120.400 -0.006 0.000 2.340 58 D HA 0.185 4.825 4.640 -0.000 0.000 0.220 58 D C 1.698 177.993 176.300 -0.009 0.000 1.039 58 D CA 0.584 54.585 54.000 0.001 0.000 0.866 58 D CB -0.737 40.073 40.800 0.017 0.000 0.913 58 D HN 0.529 nan 8.370 nan 0.000 0.523 59 G N 0.508 109.286 108.800 -0.038 0.000 2.258 59 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.274 59 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.274 59 G C 0.084 174.932 174.900 -0.087 0.000 1.021 59 G CA 0.627 45.687 45.100 -0.067 0.000 0.798 59 G HN 0.499 nan 8.290 nan 0.000 0.507 60 K N -1.824 118.530 120.400 -0.077 0.000 2.238 60 K HA 0.597 4.917 4.320 -0.000 0.000 0.239 60 K C 0.579 177.104 176.600 -0.125 0.000 0.987 60 K CA -1.028 55.239 56.287 -0.033 0.000 0.857 60 K CB 1.130 33.668 32.500 0.064 0.000 1.154 60 K HN 0.008 nan 8.250 nan 0.000 0.439 61 Y N 0.232 120.562 120.300 0.050 0.000 2.201 61 Y HA 0.114 4.664 4.550 -0.000 0.000 0.292 61 Y C 1.088 177.043 175.900 0.091 0.000 1.119 61 Y CA 0.936 59.066 58.100 0.049 0.000 1.127 61 Y CB 0.604 39.089 38.460 0.043 0.000 1.019 61 Y HN 0.804 nan 8.280 nan 0.000 0.514 62 G N -0.495 108.480 108.800 0.292 0.000 2.151 62 G HA2 0.473 4.433 3.960 -0.000 0.000 0.183 62 G HA3 0.473 4.433 3.960 -0.000 0.000 0.183 62 G C -1.669 173.479 174.900 0.413 0.000 1.472 62 G CA -0.432 44.865 45.100 0.328 0.000 1.060 62 G HN 0.404 nan 8.290 nan 0.000 0.641 63 A N 2.426 125.447 122.820 0.335 0.000 2.498 63 A HA 0.955 5.275 4.320 -0.000 0.000 0.298 63 A C -0.218 177.212 177.584 -0.257 0.000 1.075 63 A CA -0.862 51.237 52.037 0.102 0.000 0.714 63 A CB 1.860 20.879 19.000 0.032 0.000 1.299 63 A HN 1.029 nan 8.150 nan 0.000 0.407 64 R N 1.299 121.299 120.500 -0.834 0.000 2.294 64 R HA 0.296 4.635 4.340 -0.000 0.000 0.319 64 R C -1.145 174.867 176.300 -0.481 0.000 0.984 64 R CA -0.477 54.976 56.100 -1.078 0.000 0.861 64 R CB 0.879 30.142 30.300 -1.729 0.000 1.104 64 R HN 0.831 nan 8.270 nan 0.000 0.451 65 D N 3.521 123.738 120.400 -0.305 0.000 2.317 65 D HA 0.129 4.768 4.640 -0.000 0.000 0.252 65 D C -0.779 175.424 176.300 -0.162 0.000 1.174 65 D CA -0.061 53.837 54.000 -0.171 0.000 0.866 65 D CB 1.319 42.059 40.800 -0.100 0.000 1.127 65 D HN 0.634 nan 8.370 nan 0.000 0.467 66 A N 3.099 125.843 122.820 -0.126 0.000 2.440 66 A HA 0.502 4.821 4.320 -0.000 0.000 0.251 66 A C 1.099 178.645 177.584 -0.063 0.000 1.089 66 A CA 1.006 52.986 52.037 -0.095 0.000 0.779 66 A CB 0.087 19.045 19.000 -0.071 0.000 1.022 66 A HN 0.955 nan 8.150 nan 0.000 0.492 67 D N 0.154 120.524 120.400 -0.050 0.000 2.933 67 D HA -0.256 4.384 4.640 -0.000 0.000 0.231 67 D C 1.529 177.810 176.300 -0.031 0.000 1.041 67 D CA 1.973 55.953 54.000 -0.033 0.000 1.975 67 D CB -1.897 nan 40.800 nan 0.000 1.303 67 D HN 1.164 nan 8.370 nan 0.000 0.595 68 T N -0.519 114.011 114.554 -0.040 0.000 3.014 68 T HA 0.323 4.673 4.350 -0.000 0.000 0.263 68 T C 2.161 176.842 174.700 -0.031 0.000 1.078 68 T CA 4.002 66.083 62.100 -0.032 0.000 1.135 68 T CB -0.603 68.244 68.868 -0.036 0.000 0.895 68 T HN 2.064 nan 8.240 nan 0.000 0.480 69 K N 0.235 120.598 120.400 -0.062 0.000 3.349 69 K HA -0.181 4.139 4.320 -0.000 0.000 0.310 69 K C 0.240 176.804 176.600 -0.061 0.000 1.267 69 K CA 1.570 57.809 56.287 -0.079 0.000 0.920 69 K CB -3.002 29.487 32.500 -0.017 0.000 1.240 69 K HN 0.698 nan 8.250 nan 0.000 0.453 70 I N -0.292 120.255 120.570 -0.039 0.000 2.395 70 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 70 I C 0.738 176.891 176.117 0.059 0.000 1.023 70 I CA -0.894 60.458 61.300 0.087 0.000 1.350 70 I CB 1.024 39.043 38.000 0.032 0.000 1.409 70 I HN 0.347 nan 8.210 nan 0.000 0.507 71 W N 6.433 127.904 121.300 0.285 0.000 2.316 71 W HA 0.193 4.853 4.660 -0.000 0.000 0.311 71 W C 0.465 177.116 176.519 0.221 0.000 1.217 71 W CA -0.186 57.275 57.345 0.192 0.000 1.199 71 W CB 0.654 30.158 29.460 0.073 0.000 1.202 71 W HN 0.527 nan 8.180 nan 0.000 0.528 72 N N 1.920 120.832 118.700 0.353 0.000 2.671 72 N HA 0.789 5.529 4.740 -0.000 0.000 0.303 72 N C 0.580 176.223 175.510 0.222 0.000 1.277 72 N CA 0.083 53.275 53.050 0.236 0.000 0.933 72 N CB 0.090 38.655 38.487 0.130 0.000 1.190 72 N HN 0.680 nan 8.380 nan 0.000 0.600 73 G N -0.772 108.108 108.800 0.132 0.000 2.645 73 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.246 73 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.246 73 G C 0.639 175.570 174.900 0.051 0.000 1.322 73 G CA 0.462 45.608 45.100 0.077 0.000 0.898 73 G HN 0.668 nan 8.290 nan 0.000 0.573 74 M N -0.494 119.104 119.600 -0.003 0.000 2.213 74 M HA -0.090 4.389 4.480 -0.000 0.000 0.263 74 M C 2.749 179.027 176.300 -0.037 0.000 1.062 74 M CA 1.879 57.158 55.300 -0.036 0.000 1.105 74 M CB -0.481 32.075 32.600 -0.072 0.000 1.385 74 M HN 0.372 nan 8.290 nan 0.000 0.417 75 V N 0.162 120.073 119.914 -0.005 0.000 2.343 75 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 75 V C 2.582 178.592 176.094 -0.140 0.000 1.051 75 V CA 2.204 64.436 62.300 -0.114 0.000 1.036 75 V CB -1.575 30.200 31.823 -0.080 0.000 0.654 75 V HN 0.613 nan 8.190 nan 0.000 0.451 76 G N -0.461 108.379 108.800 0.067 0.000 2.422 76 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 76 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 76 G C 1.446 176.415 174.900 0.115 0.000 1.146 76 G CA 0.629 45.829 45.100 0.167 0.000 0.769 76 G HN 0.527 nan 8.290 nan 0.000 0.547 77 E N 0.333 120.571 120.200 0.064 0.000 2.110 77 E HA -0.059 4.290 4.350 -0.000 0.000 0.193 77 E C 2.615 179.192 176.600 -0.040 0.000 0.988 77 E CA 0.565 56.989 56.400 0.039 0.000 0.804 77 E CB -0.176 29.524 29.700 0.001 0.000 0.745 77 E HN 0.453 nan 8.360 nan 0.000 0.458 78 L N 0.345 121.493 121.223 -0.125 0.000 2.068 78 L HA -0.110 4.230 4.340 -0.000 0.000 0.204 78 L C 2.599 179.319 176.870 -0.249 0.000 1.076 78 L CA 0.531 55.260 54.840 -0.185 0.000 0.753 78 L CB -0.475 41.440 42.059 -0.240 0.000 0.910 78 L HN -0.046 nan 8.230 nan 0.000 0.439 79 V N -0.846 118.837 119.914 -0.385 0.000 2.332 79 V HA -0.299 3.820 4.120 -0.000 0.000 0.248 79 V C 1.886 177.648 176.094 -0.554 0.000 1.055 79 V CA 1.817 63.777 62.300 -0.567 0.000 1.038 79 V CB -0.636 30.672 31.823 -0.857 0.000 0.651 79 V HN 0.372 nan 8.190 nan 0.000 0.450 80 Y N 0.106 120.383 120.300 -0.039 0.000 2.466 80 Y HA 0.453 5.003 4.550 -0.000 0.000 0.272 80 Y C 1.853 177.737 175.900 -0.027 0.000 1.169 80 Y CA 0.116 58.207 58.100 -0.016 0.000 1.285 80 Y CB -0.272 38.194 38.460 0.010 0.000 1.078 80 Y HN 0.304 nan 8.280 nan 0.000 0.523 81 G N 0.134 108.941 108.800 0.013 0.000 2.137 81 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.237 81 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.237 81 G C 1.270 176.176 174.900 0.011 0.000 1.002 81 G CA 0.419 45.517 45.100 -0.003 0.000 0.702 81 G HN 0.240 nan 8.290 nan 0.000 0.515 82 K N -0.333 120.085 120.400 0.029 0.000 2.305 82 K HA 0.469 4.789 4.320 -0.000 0.000 0.199 82 K C 1.248 177.844 176.600 -0.005 0.000 1.047 82 K CA 1.298 57.598 56.287 0.023 0.000 0.976 82 K CB 0.240 32.766 32.500 0.044 0.000 0.765 82 K HN 1.124 nan 8.250 nan 0.000 0.474 83 A N 0.701 123.504 122.820 -0.028 0.000 2.515 83 A HA 0.440 4.760 4.320 -0.000 0.000 0.296 83 A C -0.419 177.122 177.584 -0.073 0.000 1.094 83 A CA -0.659 51.351 52.037 -0.045 0.000 0.718 83 A CB 1.252 20.222 19.000 -0.050 0.000 1.307 83 A HN -0.089 nan 8.150 nan 0.000 0.408 84 D N -0.137 120.214 120.400 -0.082 0.000 2.301 84 D HA 0.204 4.844 4.640 -0.000 0.000 0.206 84 D C 0.154 176.371 176.300 -0.137 0.000 0.979 84 D CA 1.203 55.134 54.000 -0.115 0.000 0.874 84 D CB 0.714 41.434 40.800 -0.133 0.000 0.968 84 D HN 0.484 nan 8.370 nan 0.000 0.510 85 I N -0.506 119.992 120.570 -0.119 0.000 2.908 85 I HA 0.461 4.630 4.170 -0.000 0.000 0.300 85 I C -2.073 173.987 176.117 -0.096 0.000 1.385 85 I CA -0.878 60.350 61.300 -0.120 0.000 1.004 85 I CB 2.160 40.084 38.000 -0.127 0.000 1.309 85 I HN -0.190 nan 8.210 nan 0.000 0.449 86 A N 7.637 130.400 122.820 -0.094 0.000 2.319 86 A HA 0.779 5.099 4.320 -0.000 0.000 0.310 86 A C -1.107 176.451 177.584 -0.044 0.000 1.152 86 A CA -0.414 51.578 52.037 -0.074 0.000 0.783 86 A CB 0.761 19.713 19.000 -0.080 0.000 1.184 86 A HN 0.564 nan 8.150 nan 0.000 0.474 87 I N 2.682 123.215 120.570 -0.061 0.000 2.502 87 I HA 0.587 4.756 4.170 -0.000 0.000 0.276 87 I C 0.267 176.345 176.117 -0.066 0.000 1.057 87 I CA 0.111 61.362 61.300 -0.082 0.000 1.163 87 I CB 1.078 38.996 38.000 -0.136 0.000 1.288 87 I HN 0.798 nan 8.210 nan 0.000 0.479 88 A N 7.603 130.425 122.820 0.002 0.000 2.536 88 A HA 0.735 5.055 4.320 -0.000 0.000 0.293 88 A C -2.770 174.772 177.584 -0.069 0.000 1.119 88 A CA -0.907 51.102 52.037 -0.046 0.000 0.654 88 A CB 1.337 20.281 19.000 -0.092 0.000 1.291 88 A HN 0.317 nan 8.150 nan 0.000 0.439 89 P HA 0.291 nan 4.420 nan 0.000 0.220 89 P C -0.837 175.911 177.300 -0.920 0.000 1.806 89 P CA 0.137 62.409 63.100 -1.381 0.000 0.976 89 P CB -0.385 30.288 31.700 -1.711 0.000 1.952 90 L N 1.731 122.774 121.223 -0.300 0.000 2.260 90 L HA 0.336 4.676 4.340 -0.000 0.000 0.289 90 L C 0.080 177.013 176.870 0.104 0.000 1.057 90 L CA 0.118 54.999 54.840 0.069 0.000 0.811 90 L CB 0.870 43.086 42.059 0.262 0.000 1.184 90 L HN -0.062 nan 8.230 nan 0.000 0.429 91 T N 6.420 121.017 114.554 0.071 0.000 2.870 91 T HA 0.326 4.675 4.350 -0.000 0.000 0.300 91 T C 0.522 175.058 174.700 -0.273 0.000 0.989 91 T CA 0.020 62.121 62.100 0.001 0.000 1.139 91 T CB 0.055 68.905 68.868 -0.030 0.000 0.920 91 T HN 0.412 nan 8.240 nan 0.000 0.537 92 I N 4.625 124.849 120.570 -0.577 0.000 2.421 92 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 92 I C 1.131 176.960 176.117 -0.480 0.000 1.089 92 I CA -0.080 60.574 61.300 -1.076 0.000 1.354 92 I CB 0.001 37.490 38.000 -0.852 0.000 1.413 92 I HN 0.710 nan 8.210 nan 0.000 0.513 93 T N 2.708 117.089 114.554 -0.289 0.000 2.901 93 T HA 0.330 4.680 4.350 -0.000 0.000 0.293 93 T C 0.525 175.233 174.700 0.013 0.000 1.084 93 T CA -0.895 61.157 62.100 -0.079 0.000 1.008 93 T CB 1.945 70.815 68.868 0.003 0.000 1.170 93 T HN 0.366 nan 8.240 nan 0.000 0.509 94 L N 2.575 123.810 121.223 0.019 0.000 1.989 94 L HA -0.038 4.302 4.340 -0.000 0.000 0.211 94 L C 2.706 179.630 176.870 0.090 0.000 1.071 94 L CA 2.683 57.549 54.840 0.044 0.000 0.749 94 L CB -0.965 41.109 42.059 0.025 0.000 0.890 94 L HN 0.795 nan 8.230 nan 0.000 0.431 95 V N -2.340 117.647 119.914 0.122 0.000 2.490 95 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 95 V C 2.557 178.793 176.094 0.237 0.000 1.061 95 V CA 1.970 64.393 62.300 0.205 0.000 1.064 95 V CB -1.030 30.946 31.823 0.254 0.000 0.670 95 V HN 0.498 nan 8.190 nan 0.000 0.461 96 R N 0.256 120.874 120.500 0.196 0.000 2.093 96 R HA -0.022 4.318 4.340 -0.000 0.000 0.224 96 R C 2.404 178.735 176.300 0.052 0.000 1.101 96 R CA 1.417 57.561 56.100 0.072 0.000 0.979 96 R CB -0.284 30.178 30.300 0.270 0.000 0.877 96 R HN 0.631 nan 8.270 nan 0.000 0.441 97 E N 1.069 121.379 120.200 0.183 0.000 2.338 97 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 97 E C 1.169 177.784 176.600 0.026 0.000 1.007 97 E CA 0.917 57.406 56.400 0.148 0.000 0.849 97 E CB 0.227 30.032 29.700 0.175 0.000 0.774 97 E HN 0.324 nan 8.360 nan 0.000 0.506 98 E N -0.764 119.448 120.200 0.021 0.000 2.274 98 E HA -0.106 4.243 4.350 -0.000 0.000 0.194 98 E C 1.722 178.290 176.600 -0.054 0.000 0.996 98 E CA 1.185 57.591 56.400 0.009 0.000 0.840 98 E CB 0.469 30.206 29.700 0.062 0.000 0.772 98 E HN 0.336 nan 8.360 nan 0.000 0.491 99 V N -1.622 118.195 119.914 -0.162 0.000 3.612 99 V HA 0.282 4.402 4.120 -0.000 0.000 0.268 99 V C 0.723 176.607 176.094 -0.350 0.000 1.365 99 V CA -0.330 61.796 62.300 -0.291 0.000 1.044 99 V CB -0.244 31.260 31.823 -0.532 0.000 0.820 99 V HN 0.119 nan 8.190 nan 0.000 0.444 100 I N -2.810 117.556 120.570 -0.340 0.000 3.174 100 I HA 0.753 4.922 4.170 -0.000 0.000 0.313 100 I C -1.629 174.303 176.117 -0.309 0.000 1.155 100 I CA -0.795 60.279 61.300 -0.376 0.000 0.977 100 I CB 2.316 39.995 38.000 -0.535 0.000 1.248 100 I HN -0.188 nan 8.210 nan 0.000 0.453 101 D N 1.772 121.984 120.400 -0.314 0.000 2.181 101 D HA 0.585 5.225 4.640 -0.000 0.000 0.248 101 D C -1.334 174.792 176.300 -0.290 0.000 1.020 101 D CA 0.218 54.103 54.000 -0.192 0.000 0.891 101 D CB 2.073 42.803 40.800 -0.116 0.000 1.187 101 D HN 0.301 nan 8.370 nan 0.000 0.443 102 F N 0.289 120.222 119.950 -0.030 0.000 2.546 102 F HA 0.272 4.798 4.527 -0.000 0.000 0.320 102 F C 1.008 176.816 175.800 0.014 0.000 1.076 102 F CA -0.769 57.230 58.000 -0.002 0.000 0.928 102 F CB 1.603 40.603 39.000 0.001 0.000 1.189 102 F HN 0.147 nan 8.300 nan 0.000 0.465 103 S N 1.889 117.755 115.700 0.275 0.000 2.655 103 S HA 0.450 4.919 4.470 -0.000 0.000 0.265 103 S C -0.119 174.580 174.600 0.165 0.000 1.240 103 S CA -1.019 57.287 58.200 0.177 0.000 0.986 103 S CB 0.706 64.010 63.200 0.173 0.000 0.985 103 S HN 0.375 nan 8.310 nan 0.000 0.562 104 K N 1.205 121.670 120.400 0.108 0.000 2.336 104 K HA 0.282 4.602 4.320 -0.000 0.000 0.262 104 K C -2.546 174.104 176.600 0.083 0.000 0.992 104 K CA -1.752 54.574 56.287 0.066 0.000 0.927 104 K CB -0.686 31.841 32.500 0.045 0.000 0.956 104 K HN 0.453 nan 8.250 nan 0.000 0.495 105 P HA -0.044 nan 4.420 nan 0.000 0.265 105 P C 0.167 177.497 177.300 0.050 0.000 1.193 105 P CA 0.258 63.329 63.100 -0.049 0.000 0.765 105 P CB 0.055 31.670 31.700 -0.142 0.000 0.823 106 F N 1.402 121.402 119.950 0.083 0.000 2.749 106 F HA 0.485 5.012 4.527 -0.000 0.000 0.300 106 F C 0.453 176.324 175.800 0.118 0.000 1.103 106 F CA -0.163 57.905 58.000 0.115 0.000 1.342 106 F CB 0.164 39.267 39.000 0.171 0.000 1.098 106 F HN 0.113 nan 8.300 nan 0.000 0.586 107 M N 0.695 120.092 119.600 -0.338 0.000 2.365 107 M HA 0.469 4.948 4.480 -0.000 0.000 0.287 107 M C -1.651 174.392 176.300 -0.428 0.000 1.154 107 M CA -0.308 54.807 55.300 -0.308 0.000 0.941 107 M CB 2.063 34.477 32.600 -0.310 0.000 1.704 107 M HN -0.116 nan 8.290 nan 0.000 0.479 108 S N 5.430 120.939 115.700 -0.319 0.000 2.475 108 S HA 0.870 5.340 4.470 -0.000 0.000 0.298 108 S C -0.899 173.492 174.600 -0.347 0.000 1.119 108 S CA -0.786 57.225 58.200 -0.315 0.000 1.085 108 S CB 1.317 64.397 63.200 -0.200 0.000 1.028 108 S HN 0.576 nan 8.310 nan 0.000 0.489 109 L N 0.032 121.025 121.223 -0.384 0.000 2.816 109 L HA 1.058 5.398 4.340 -0.000 0.000 0.262 109 L C -0.312 176.381 176.870 -0.295 0.000 1.106 109 L CA -0.828 53.807 54.840 -0.340 0.000 0.973 109 L CB 0.799 42.589 42.059 -0.447 0.000 1.570 109 L HN 0.762 nan 8.230 nan 0.000 0.379 110 G N -0.369 108.275 108.800 -0.260 0.000 2.646 110 G HA2 0.592 4.552 3.960 -0.000 0.000 0.291 110 G HA3 0.592 4.552 3.960 -0.000 0.000 0.291 110 G C -1.416 173.317 174.900 -0.277 0.000 1.445 110 G CA -0.806 44.127 45.100 -0.279 0.000 0.814 110 G HN 0.626 nan 8.290 nan 0.000 0.495 111 I N 1.585 121.923 120.570 -0.387 0.000 2.588 111 I HA 0.355 4.525 4.170 -0.000 0.000 0.283 111 I C 0.873 176.842 176.117 -0.246 0.000 1.119 111 I CA 0.204 61.287 61.300 -0.362 0.000 1.419 111 I CB 1.241 38.869 38.000 -0.620 0.000 1.394 111 I HN 0.605 nan 8.210 nan 0.000 0.562 112 S N 6.243 121.854 115.700 -0.148 0.000 2.697 112 S HA 0.711 5.181 4.470 -0.000 0.000 0.289 112 S C -0.772 173.795 174.600 -0.055 0.000 1.149 112 S CA -0.959 57.191 58.200 -0.084 0.000 0.850 112 S CB 1.844 65.017 63.200 -0.046 0.000 1.151 112 S HN 0.404 nan 8.310 nan 0.000 0.491 113 I N 1.594 122.148 120.570 -0.027 0.000 2.339 113 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 113 I C -0.271 175.855 176.117 0.015 0.000 0.994 113 I CA -0.458 60.831 61.300 -0.019 0.000 1.191 113 I CB 1.646 39.630 38.000 -0.026 0.000 1.343 113 I HN 0.617 nan 8.210 nan 0.000 0.458 114 M N 8.562 128.190 119.600 0.046 0.000 2.180 114 M HA 0.626 5.106 4.480 -0.000 0.000 0.350 114 M C -1.066 175.290 176.300 0.093 0.000 1.125 114 M CA -0.508 54.851 55.300 0.100 0.000 1.031 114 M CB 1.231 33.945 32.600 0.191 0.000 1.623 114 M HN 0.626 nan 8.290 nan 0.000 0.451 115 I N 1.129 121.744 120.570 0.075 0.000 2.892 115 I HA 0.641 4.810 4.170 -0.000 0.000 0.306 115 I C -1.066 175.094 176.117 0.072 0.000 1.078 115 I CA -1.215 60.123 61.300 0.065 0.000 1.032 115 I CB 1.852 39.874 38.000 0.037 0.000 1.229 115 I HN 0.591 nan 8.210 nan 0.000 0.435 116 K N 3.089 123.533 120.400 0.073 0.000 2.298 116 K HA 0.252 4.572 4.320 -0.000 0.000 0.280 116 K C -0.478 176.151 176.600 0.047 0.000 1.032 116 K CA -0.058 56.268 56.287 0.064 0.000 0.958 116 K CB 0.695 33.236 32.500 0.067 0.000 0.978 116 K HN 0.570 nan 8.250 nan 0.000 0.472 117 K N 2.525 122.950 120.400 0.041 0.000 2.511 117 K HA 0.030 4.350 4.320 -0.000 0.000 0.280 117 K C 0.758 177.375 176.600 0.028 0.000 1.008 117 K CA 1.329 57.636 56.287 0.032 0.000 1.050 117 K CB 0.145 32.662 32.500 0.028 0.000 0.889 117 K HN 0.933 nan 8.250 nan 0.000 0.484 118 G N 2.161 110.975 108.800 0.024 0.000 2.238 118 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.217 118 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.217 118 G C 0.187 175.098 174.900 0.020 0.000 0.996 118 G CA -0.199 44.913 45.100 0.020 0.000 0.632 118 G HN 0.575 nan 8.290 nan 0.000 0.503 119 T N 4.352 118.920 114.554 0.023 0.000 2.867 119 T HA 0.432 4.782 4.350 -0.000 0.000 0.297 119 T C -1.520 173.186 174.700 0.011 0.000 0.989 119 T CA 0.327 62.440 62.100 0.021 0.000 1.159 119 T CB 1.499 70.383 68.868 0.026 0.000 0.928 119 T HN 0.242 nan 8.240 nan 0.000 0.538 120 P HA 0.252 nan 4.420 nan 0.000 0.231 120 P C -0.854 176.442 177.300 -0.008 0.000 1.756 120 P CA -0.036 63.065 63.100 0.001 0.000 0.990 120 P CB -0.249 31.452 31.700 0.002 0.000 1.973 121 I N 0.934 121.497 120.570 -0.010 0.000 2.569 121 I HA 0.279 4.448 4.170 -0.000 0.000 0.290 121 I C 0.948 177.054 176.117 -0.017 0.000 1.088 121 I CA -0.658 60.628 61.300 -0.024 0.000 1.047 121 I CB 1.873 39.849 38.000 -0.040 0.000 1.237 121 I HN 0.077 nan 8.210 nan 0.000 0.421 122 E N 3.458 123.647 120.200 -0.018 0.000 2.641 122 E HA 0.437 4.787 4.350 -0.000 0.000 0.224 122 E C 0.279 176.875 176.600 -0.007 0.000 0.951 122 E CA 0.528 56.923 56.400 -0.009 0.000 1.102 122 E CB 0.764 30.461 29.700 -0.005 0.000 1.091 122 E HN 0.727 nan 8.360 nan 0.000 0.507 123 S N -3.144 112.547 115.700 -0.015 0.000 2.636 123 S HA 0.675 5.145 4.470 -0.000 0.000 0.266 123 S C 1.256 175.851 174.600 -0.009 0.000 1.147 123 S CA 0.124 58.325 58.200 0.001 0.000 0.815 123 S CB 0.964 64.172 63.200 0.012 0.000 1.119 123 S HN 0.919 nan 8.310 nan 0.000 0.470 124 A N 0.634 123.485 122.820 0.052 0.000 1.930 124 A HA 0.237 4.557 4.320 -0.000 0.000 0.217 124 A C 2.257 179.862 177.584 0.035 0.000 1.175 124 A CA 2.140 54.226 52.037 0.083 0.000 0.627 124 A CB -1.922 17.282 19.000 0.340 0.000 0.815 124 A HN 1.429 nan 8.150 nan 0.000 0.443 125 E N 0.376 120.598 120.200 0.037 0.000 2.118 125 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 125 E C 1.639 178.222 176.600 -0.029 0.000 0.992 125 E CA 1.644 58.044 56.400 0.000 0.000 0.804 125 E CB -0.870 28.825 29.700 -0.009 0.000 0.741 125 E HN 0.653 nan 8.360 nan 0.000 0.458 126 D N 0.191 120.567 120.400 -0.040 0.000 2.097 126 D HA -0.084 4.555 4.640 -0.000 0.000 0.195 126 D C 2.166 178.406 176.300 -0.100 0.000 0.989 126 D CA 1.115 55.081 54.000 -0.056 0.000 0.827 126 D CB -0.258 40.513 40.800 -0.050 0.000 0.966 126 D HN 0.435 nan 8.370 nan 0.000 0.456 127 L N 1.051 122.165 121.223 -0.182 0.000 2.012 127 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 127 L C 2.687 179.400 176.870 -0.261 0.000 1.073 127 L CA 1.550 56.170 54.840 -0.366 0.000 0.748 127 L CB -0.655 40.924 42.059 -0.801 0.000 0.891 127 L HN 0.087 nan 8.230 nan 0.000 0.431 128 S N -0.273 115.333 115.700 -0.157 0.000 2.383 128 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 128 S C 1.915 176.513 174.600 -0.003 0.000 1.030 128 S CA 1.210 59.407 58.200 -0.005 0.000 1.002 128 S CB -0.344 62.887 63.200 0.052 0.000 0.829 128 S HN 0.377 nan 8.310 nan 0.000 0.467 129 K N 1.074 121.459 120.400 -0.025 0.000 2.366 129 K HA 0.038 4.357 4.320 -0.000 0.000 0.198 129 K C 0.905 177.490 176.600 -0.025 0.000 1.044 129 K CA 0.675 56.951 56.287 -0.018 0.000 0.973 129 K CB 0.021 32.510 32.500 -0.019 0.000 0.767 129 K HN 0.758 nan 8.250 nan 0.000 0.475 130 Q N -1.940 117.837 119.800 -0.038 0.000 2.333 130 Q HA 0.462 4.802 4.340 -0.000 0.000 0.266 130 Q C 0.502 176.468 176.000 -0.057 0.000 1.053 130 Q CA -0.314 55.467 55.803 -0.036 0.000 0.890 130 Q CB 0.916 29.635 28.738 -0.032 0.000 1.337 130 Q HN -0.008 nan 8.270 nan 0.000 0.474 131 T N -1.972 112.552 114.554 -0.049 0.000 2.993 131 T HA 0.329 4.679 4.350 -0.000 0.000 0.260 131 T C 1.514 176.191 174.700 -0.037 0.000 0.939 131 T CA 0.600 62.655 62.100 -0.074 0.000 0.886 131 T CB -0.436 nan 68.868 nan 0.000 1.209 131 T HN 0.627 nan 8.240 nan 0.000 0.518 132 E N 1.080 121.273 120.200 -0.011 0.000 2.077 132 E HA 0.218 4.568 4.350 -0.000 0.000 0.193 132 E C 0.916 177.534 176.600 0.030 0.000 0.989 132 E CA 0.797 57.203 56.400 0.010 0.000 0.800 132 E CB -0.553 29.154 29.700 0.011 0.000 0.746 132 E HN 0.776 nan 8.360 nan 0.000 0.452 133 I N 1.032 121.622 120.570 0.034 0.000 2.312 133 I HA 0.503 4.673 4.170 -0.000 0.000 0.291 133 I C 0.548 176.730 176.117 0.109 0.000 1.031 133 I CA -0.804 60.538 61.300 0.070 0.000 1.293 133 I CB 1.508 39.539 38.000 0.052 0.000 1.403 133 I HN 0.359 nan 8.210 nan 0.000 0.484 134 A N 7.095 129.997 122.820 0.137 0.000 2.313 134 A HA 0.681 5.001 4.320 -0.000 0.000 0.261 134 A C -0.847 176.799 177.584 0.103 0.000 1.090 134 A CA 0.033 52.161 52.037 0.150 0.000 0.807 134 A CB 0.418 19.573 19.000 0.259 0.000 1.055 134 A HN 0.723 nan 8.150 nan 0.000 0.492 135 Y N -2.651 117.644 120.300 -0.007 0.000 2.558 135 Y HA 0.708 5.258 4.550 -0.000 0.000 0.333 135 Y C -0.089 175.734 175.900 -0.128 0.000 1.125 135 Y CA -0.510 57.404 58.100 -0.309 0.000 1.039 135 Y CB 0.597 38.928 38.460 -0.215 0.000 1.331 135 Y HN 1.179 nan 8.280 nan 0.000 0.456 136 G N 0.124 108.904 108.800 -0.034 0.000 2.706 136 G HA2 0.672 4.632 3.960 -0.000 0.000 0.307 136 G HA3 0.672 4.632 3.960 -0.000 0.000 0.307 136 G C -1.250 173.796 174.900 0.244 0.000 1.307 136 G CA -0.380 44.725 45.100 0.009 0.000 0.790 136 G HN 1.267 nan 8.290 nan 0.000 0.503 137 T N -2.733 112.070 114.554 0.414 0.000 2.804 137 T HA 0.630 4.980 4.350 -0.000 0.000 0.290 137 T C -0.871 174.213 174.700 0.640 0.000 1.099 137 T CA -0.656 61.715 62.100 0.453 0.000 1.011 137 T CB 1.475 70.604 68.868 0.434 0.000 1.291 137 T HN 1.056 nan 8.240 nan 0.000 0.523 138 L N 2.281 123.778 121.223 0.456 0.000 2.462 138 L HA 0.236 4.575 4.340 -0.000 0.000 0.272 138 L C 1.588 178.657 176.870 0.332 0.000 1.166 138 L CA 0.358 55.443 54.840 0.408 0.000 0.880 138 L CB -0.131 42.096 42.059 0.280 0.000 1.142 138 L HN 0.863 nan 8.230 nan 0.000 0.473 139 D N 1.720 122.301 120.400 0.301 0.000 2.133 139 D HA -0.154 4.485 4.640 -0.000 0.000 0.195 139 D C 0.031 176.357 176.300 0.043 0.000 0.997 139 D CA 1.060 55.144 54.000 0.140 0.000 0.840 139 D CB 0.515 41.402 40.800 0.144 0.000 0.947 139 D HN 0.485 nan 8.370 nan 0.000 0.452 140 S N -1.102 114.664 115.700 0.110 0.000 2.596 140 S HA 0.614 5.083 4.470 -0.000 0.000 0.318 140 S C -0.263 174.415 174.600 0.130 0.000 1.097 140 S CA 0.050 58.308 58.200 0.098 0.000 1.080 140 S CB 1.200 64.466 63.200 0.111 0.000 0.991 140 S HN 0.487 nan 8.310 nan 0.000 0.471 141 G N 1.947 110.795 108.800 0.081 0.000 2.337 141 G HA2 0.180 4.140 3.960 -0.000 0.000 0.298 141 G HA3 0.180 4.140 3.960 -0.000 0.000 0.298 141 G C 0.482 175.390 174.900 0.013 0.000 1.335 141 G CA 0.034 45.156 45.100 0.036 0.000 0.875 141 G HN 1.026 nan 8.290 nan 0.000 0.579 142 S N -1.259 114.423 115.700 -0.031 0.000 2.447 142 S HA -0.065 4.405 4.470 -0.000 0.000 0.233 142 S C 2.052 176.650 174.600 -0.003 0.000 1.006 142 S CA 2.514 60.702 58.200 -0.019 0.000 0.957 142 S CB -0.385 62.785 63.200 -0.049 0.000 0.773 142 S HN 0.733 nan 8.310 nan 0.000 0.507 143 T N 2.242 116.796 114.554 -0.000 0.000 2.737 143 T HA -0.010 4.340 4.350 -0.000 0.000 0.265 143 T C 1.756 176.607 174.700 0.252 0.000 1.038 143 T CA 1.530 63.667 62.100 0.062 0.000 1.144 143 T CB -0.304 68.602 68.868 0.063 0.000 0.866 143 T HN 0.572 nan 8.240 nan 0.000 0.434 144 K N 0.780 121.311 120.400 0.218 0.000 2.057 144 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 144 K C 2.185 178.814 176.600 0.048 0.000 1.049 144 K CA 1.188 57.617 56.287 0.237 0.000 0.931 144 K CB 0.047 32.597 32.500 0.084 0.000 0.714 144 K HN 0.107 nan 8.250 nan 0.000 0.440 145 E N 0.121 120.311 120.200 -0.016 0.000 2.150 145 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 145 E C 1.671 178.189 176.600 -0.137 0.000 0.985 145 E CA 0.738 57.066 56.400 -0.119 0.000 0.814 145 E CB -0.279 29.385 29.700 -0.059 0.000 0.752 145 E HN 0.382 nan 8.360 nan 0.000 0.466 146 F N 0.638 120.459 119.950 -0.215 0.000 2.095 146 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 146 F C 1.946 177.516 175.800 -0.383 0.000 1.104 146 F CA 1.395 59.196 58.000 -0.332 0.000 1.232 146 F CB -0.384 38.332 39.000 -0.474 0.000 0.987 146 F HN -0.104 nan 8.300 nan 0.000 0.475 147 F N 0.709 120.572 119.950 -0.144 0.000 2.186 147 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 147 F C 2.675 178.070 175.800 -0.675 0.000 1.090 147 F CA 1.673 59.546 58.000 -0.210 0.000 1.307 147 F CB -0.900 38.249 39.000 0.249 0.000 1.019 147 F HN -0.076 nan 8.300 nan 0.000 0.489 148 R N 0.542 120.445 120.500 -0.996 0.000 2.073 148 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 148 R C 1.974 177.824 176.300 -0.750 0.000 1.134 148 R CA 1.444 56.585 56.100 -1.599 0.000 0.952 148 R CB -0.077 29.513 30.300 -1.183 0.000 0.850 148 R HN -0.047 nan 8.270 nan 0.000 0.433 149 R N 0.574 120.782 120.500 -0.487 0.000 2.299 149 R HA 0.124 4.464 4.340 -0.000 0.000 0.197 149 R C 0.480 176.606 176.300 -0.290 0.000 0.971 149 R CA 0.202 56.116 56.100 -0.310 0.000 1.030 149 R CB -0.323 29.839 30.300 -0.231 0.000 0.932 149 R HN 0.114 nan 8.270 nan 0.000 0.477 150 S N 1.181 116.649 115.700 -0.386 0.000 2.510 150 S HA 0.094 4.563 4.470 -0.000 0.000 0.279 150 S C 0.813 175.336 174.600 -0.129 0.000 1.284 150 S CA -0.143 57.859 58.200 -0.330 0.000 1.059 150 S CB 0.672 63.579 63.200 -0.489 0.000 0.901 150 S HN 0.141 nan 8.310 nan 0.000 0.491 151 K N 3.250 123.594 120.400 -0.093 0.000 2.374 151 K HA 0.217 4.537 4.320 -0.000 0.000 0.196 151 K C 0.637 177.217 176.600 -0.033 0.000 1.023 151 K CA 0.170 56.432 56.287 -0.041 0.000 1.103 151 K CB 0.057 32.534 32.500 -0.039 0.000 0.848 151 K HN 0.723 nan 8.250 nan 0.000 0.528 152 I N 0.966 121.511 120.570 -0.041 0.000 2.471 152 I HA 0.379 4.549 4.170 -0.000 0.000 0.286 152 I C 1.664 177.718 176.117 -0.106 0.000 1.079 152 I CA -0.112 61.129 61.300 -0.098 0.000 1.398 152 I CB -0.111 37.792 38.000 -0.162 0.000 1.403 152 I HN 0.258 nan 8.210 nan 0.000 0.530 153 A N 4.582 127.335 122.820 -0.112 0.000 1.870 153 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 153 A C 2.211 179.766 177.584 -0.049 0.000 1.224 153 A CA 2.644 54.643 52.037 -0.064 0.000 0.650 153 A CB -1.137 nan 19.000 nan 0.000 0.836 153 A HN 1.417 nan 8.150 nan 0.000 0.454 154 V N -0.969 118.840 119.914 -0.174 0.000 2.343 154 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 154 V C 2.398 178.588 176.094 0.159 0.000 1.051 154 V CA 2.199 64.444 62.300 -0.091 0.000 1.036 154 V CB -1.085 30.605 31.823 -0.222 0.000 0.654 154 V HN 0.545 nan 8.190 nan 0.000 0.451 155 F N 0.686 120.758 119.950 0.203 0.000 2.186 155 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 155 F C 2.241 178.263 175.800 0.371 0.000 1.090 155 F CA 1.238 59.443 58.000 0.341 0.000 1.307 155 F CB -1.157 37.917 39.000 0.123 0.000 1.019 155 F HN 0.285 nan 8.300 nan 0.000 0.489 156 D N 0.253 120.872 120.400 0.365 0.000 2.117 156 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 156 D C 2.241 178.756 176.300 0.359 0.000 0.982 156 D CA 1.199 55.402 54.000 0.339 0.000 0.828 156 D CB -0.071 40.844 40.800 0.192 0.000 0.967 156 D HN 0.132 nan 8.370 nan 0.000 0.464 157 K N -0.473 120.087 120.400 0.268 0.000 2.063 157 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 157 K C 2.157 178.946 176.600 0.315 0.000 1.048 157 K CA 1.201 57.626 56.287 0.230 0.000 0.928 157 K CB -0.094 32.501 32.500 0.157 0.000 0.713 157 K HN 0.216 nan 8.250 nan 0.000 0.442 158 M N -0.398 119.448 119.600 0.410 0.000 2.117 158 M HA -0.206 4.274 4.480 -0.000 0.000 0.262 158 M C 2.041 178.628 176.300 0.479 0.000 1.065 158 M CA 1.588 57.191 55.300 0.505 0.000 1.114 158 M CB -0.426 32.474 32.600 0.499 0.000 1.361 158 M HN 0.429 nan 8.290 nan 0.000 0.408 159 W N 1.106 122.586 121.300 0.301 0.000 2.355 159 W HA -0.204 4.456 4.660 -0.000 0.000 0.309 159 W C 1.720 178.337 176.519 0.163 0.000 1.206 159 W CA 1.820 59.308 57.345 0.239 0.000 1.284 159 W CB -0.413 29.209 29.460 0.270 0.000 1.145 159 W HN 0.152 nan 8.180 nan 0.000 0.502 160 T N 0.495 115.070 114.554 0.036 0.000 2.699 160 T HA -0.337 4.013 4.350 -0.000 0.000 0.268 160 T C 1.322 175.925 174.700 -0.163 0.000 1.036 160 T CA 2.183 64.212 62.100 -0.118 0.000 1.147 160 T CB -0.935 67.967 68.868 0.057 0.000 0.862 160 T HN 0.421 nan 8.240 nan 0.000 0.446 161 Y N 1.233 121.458 120.300 -0.125 0.000 2.184 161 Y HA 0.014 4.564 4.550 -0.000 0.000 0.290 161 Y C 2.308 178.033 175.900 -0.292 0.000 1.129 161 Y CA 1.122 59.118 58.100 -0.172 0.000 1.144 161 Y CB -0.463 37.924 38.460 -0.121 0.000 0.995 161 Y HN 0.089 nan 8.280 nan 0.000 0.513 162 M N 0.401 119.589 119.600 -0.686 0.000 2.117 162 M HA -0.208 4.272 4.480 -0.000 0.000 0.262 162 M C 2.628 178.561 176.300 -0.612 0.000 1.065 162 M CA 2.329 57.149 55.300 -0.799 0.000 1.114 162 M CB -0.468 31.929 32.600 -0.339 0.000 1.361 162 M HN 0.380 nan 8.290 nan 0.000 0.408 163 R N 0.258 120.349 120.500 -0.682 0.000 2.096 163 R HA -0.022 4.317 4.340 -0.000 0.000 0.235 163 R C 2.006 178.086 176.300 -0.366 0.000 1.127 163 R CA 2.115 57.830 56.100 -0.643 0.000 0.968 163 R CB -2.029 27.567 30.300 -1.174 0.000 0.861 163 R HN 0.662 nan 8.270 nan 0.000 0.440 164 S N -0.144 115.318 115.700 -0.397 0.000 2.556 164 S HA 0.692 5.162 4.470 -0.000 0.000 0.216 164 S C 1.151 175.577 174.600 -0.290 0.000 0.970 164 S CA 0.269 58.305 58.200 -0.273 0.000 0.912 164 S CB 0.005 nan 63.200 nan 0.000 0.790 164 S HN 0.973 nan 8.310 nan 0.000 0.504 165 A N 1.265 123.814 122.820 -0.453 0.000 2.477 165 A HA 0.550 4.870 4.320 -0.000 0.000 0.246 165 A C -0.022 177.410 177.584 -0.253 0.000 1.078 165 A CA 0.047 51.815 52.037 -0.449 0.000 0.770 165 A CB 0.104 18.645 19.000 -0.765 0.000 1.011 165 A HN 0.476 nan 8.150 nan 0.000 0.494 166 E N 2.415 122.514 120.200 -0.168 0.000 2.263 166 E HA 0.424 4.774 4.350 -0.000 0.000 0.268 166 E C -2.377 174.176 176.600 -0.077 0.000 0.884 166 E CA -1.533 54.805 56.400 -0.104 0.000 0.766 166 E CB 1.528 31.183 29.700 -0.075 0.000 1.196 166 E HN 0.739 nan 8.360 nan 0.000 0.416 167 P HA 0.055 nan 4.420 nan 0.000 0.274 167 P C -0.080 177.162 177.300 -0.096 0.000 1.256 167 P CA -0.549 62.511 63.100 -0.067 0.000 0.795 167 P CB 0.879 32.546 31.700 -0.054 0.000 1.038 168 S N -0.265 115.393 115.700 -0.070 0.000 2.642 168 S HA -0.025 4.445 4.470 -0.000 0.000 0.308 168 S C 1.136 175.650 174.600 -0.144 0.000 1.255 168 S CA -0.132 58.026 58.200 -0.070 0.000 1.057 168 S CB -0.250 62.980 63.200 0.051 0.000 0.785 168 S HN 0.344 nan 8.310 nan 0.000 0.500 169 V N 3.437 123.151 119.914 -0.334 0.000 3.647 169 V HA 0.433 4.553 4.120 -0.000 0.000 0.279 169 V C 0.186 176.120 176.094 -0.266 0.000 1.314 169 V CA -0.218 61.913 62.300 -0.283 0.000 1.125 169 V CB -1.117 30.450 31.823 -0.426 0.000 0.907 169 V HN 0.608 nan 8.190 nan 0.000 0.434 170 F N 1.617 121.628 119.950 0.101 0.000 2.377 170 F HA 0.718 5.244 4.527 -0.000 0.000 0.328 170 F C 0.288 176.161 175.800 0.122 0.000 1.094 170 F CA -0.856 57.236 58.000 0.155 0.000 1.093 170 F CB 1.606 40.682 39.000 0.126 0.000 1.214 170 F HN 0.027 nan 8.300 nan 0.000 0.518 171 V N -0.994 119.135 119.914 0.358 0.000 2.914 171 V HA 0.791 4.910 4.120 -0.000 0.000 0.314 171 V C 0.521 176.733 176.094 0.198 0.000 1.084 171 V CA -0.779 61.639 62.300 0.197 0.000 0.963 171 V CB 1.041 32.922 31.823 0.096 0.000 1.025 171 V HN 0.835 nan 8.190 nan 0.000 0.432 172 R N 1.565 122.141 120.500 0.127 0.000 2.092 172 R HA 0.266 4.606 4.340 -0.000 0.000 0.231 172 R C 1.183 177.564 176.300 0.135 0.000 1.119 172 R CA 1.940 58.111 56.100 0.117 0.000 0.970 172 R CB -1.147 29.198 30.300 0.075 0.000 0.864 172 R HN 1.466 nan 8.270 nan 0.000 0.440 173 T N -6.026 108.604 114.554 0.127 0.000 2.864 173 T HA 0.353 4.703 4.350 -0.000 0.000 0.299 173 T C 0.886 175.681 174.700 0.158 0.000 1.166 173 T CA 0.154 62.342 62.100 0.146 0.000 1.007 173 T CB 1.666 70.594 68.868 0.100 0.000 1.219 173 T HN 0.046 nan 8.240 nan 0.000 0.506 174 T N 1.394 116.074 114.554 0.210 0.000 2.665 174 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 174 T C 2.385 177.157 174.700 0.119 0.000 1.035 174 T CA 2.000 64.249 62.100 0.249 0.000 1.151 174 T CB -0.896 68.134 68.868 0.270 0.000 0.862 174 T HN 0.884 nan 8.240 nan 0.000 0.438 175 A N 1.167 124.044 122.820 0.095 0.000 1.940 175 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 175 A C 2.203 179.783 177.584 -0.007 0.000 1.176 175 A CA 2.030 54.099 52.037 0.053 0.000 0.631 175 A CB -0.615 18.418 19.000 0.056 0.000 0.814 175 A HN 0.647 nan 8.150 nan 0.000 0.446 176 E N -0.690 119.498 120.200 -0.020 0.000 2.150 176 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 176 E C 2.021 178.513 176.600 -0.179 0.000 0.985 176 E CA 0.865 57.224 56.400 -0.069 0.000 0.814 176 E CB -0.350 29.329 29.700 -0.035 0.000 0.752 176 E HN 0.529 nan 8.360 nan 0.000 0.466 177 G N 0.394 109.010 108.800 -0.307 0.000 2.394 177 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 177 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 177 G C 1.621 176.224 174.900 -0.494 0.000 1.165 177 G CA 0.754 45.395 45.100 -0.766 0.000 0.784 177 G HN 0.203 nan 8.290 nan 0.000 0.535 178 V N 1.590 121.360 119.914 -0.239 0.000 2.358 178 V HA -0.108 4.012 4.120 -0.000 0.000 0.246 178 V C 3.307 179.386 176.094 -0.026 0.000 1.047 178 V CA 1.958 64.238 62.300 -0.034 0.000 1.035 178 V CB -0.825 31.029 31.823 0.051 0.000 0.658 178 V HN 0.449 nan 8.190 nan 0.000 0.452 179 A N -0.103 122.685 122.820 -0.053 0.000 1.972 179 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 179 A C 2.405 179.950 177.584 -0.065 0.000 1.169 179 A CA 1.939 53.950 52.037 -0.043 0.000 0.635 179 A CB -0.538 18.435 19.000 -0.045 0.000 0.810 179 A HN 0.484 nan 8.150 nan 0.000 0.446 180 R N -0.535 119.887 120.500 -0.130 0.000 2.092 180 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 180 R C 1.890 178.167 176.300 -0.040 0.000 1.119 180 R CA 1.514 57.489 56.100 -0.209 0.000 0.970 180 R CB -0.303 29.688 30.300 -0.515 0.000 0.864 180 R HN 0.306 nan 8.270 nan 0.000 0.440 181 V N 0.872 120.854 119.914 0.113 0.000 2.307 181 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 181 V C 2.343 178.506 176.094 0.115 0.000 1.045 181 V CA 1.889 64.326 62.300 0.229 0.000 1.024 181 V CB -0.457 31.493 31.823 0.212 0.000 0.651 181 V HN 0.369 nan 8.190 nan 0.000 0.449 182 R N 0.393 120.931 120.500 0.063 0.000 2.120 182 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 182 R C 2.306 178.623 176.300 0.028 0.000 1.123 182 R CA 1.775 57.900 56.100 0.041 0.000 0.975 182 R CB -0.328 29.987 30.300 0.025 0.000 0.866 182 R HN 0.560 nan 8.270 nan 0.000 0.446 183 K N 0.516 120.923 120.400 0.012 0.000 2.374 183 K HA 0.044 4.364 4.320 -0.000 0.000 0.196 183 K C 1.478 178.084 176.600 0.009 0.000 1.023 183 K CA 0.873 57.161 56.287 0.001 0.000 1.103 183 K CB 0.150 32.637 32.500 -0.021 0.000 0.848 183 K HN 0.323 nan 8.250 nan 0.000 0.528 184 S N -0.449 115.271 115.700 0.033 0.000 2.603 184 S HA 0.060 4.530 4.470 -0.000 0.000 0.220 184 S C 0.814 175.448 174.600 0.058 0.000 0.967 184 S CA 0.695 58.927 58.200 0.053 0.000 0.920 184 S CB -0.352 62.920 63.200 0.119 0.000 0.773 184 S HN 0.358 nan 8.310 nan 0.000 0.529 185 K N 0.147 120.575 120.400 0.047 0.000 3.069 185 K HA -0.149 4.170 4.320 -0.000 0.000 0.267 185 K C 1.163 177.793 176.600 0.050 0.000 1.082 185 K CA 1.050 57.361 56.287 0.041 0.000 0.782 185 K CB -2.561 29.957 32.500 0.030 0.000 1.230 185 K HN 1.926 nan 8.250 nan 0.000 0.488 186 G N -0.874 107.966 108.800 0.066 0.000 2.159 186 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.256 186 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.256 186 G C 0.572 175.521 174.900 0.082 0.000 0.977 186 G CA 0.511 45.652 45.100 0.069 0.000 0.652 186 G HN 0.430 nan 8.290 nan 0.000 0.531 187 K N -0.780 119.681 120.400 0.102 0.000 2.417 187 K HA 0.270 4.590 4.320 -0.000 0.000 0.196 187 K C -0.100 176.619 176.600 0.198 0.000 1.023 187 K CA -0.113 56.243 56.287 0.116 0.000 1.122 187 K CB 0.225 32.780 32.500 0.090 0.000 0.850 187 K HN 0.594 nan 8.250 nan 0.000 0.521 188 Y N 0.184 120.520 120.300 0.061 0.000 2.354 188 Y HA 0.472 5.021 4.550 -0.000 0.000 0.330 188 Y C -1.333 174.637 175.900 0.117 0.000 1.011 188 Y CA -1.269 56.883 58.100 0.086 0.000 1.099 188 Y CB 1.432 39.924 38.460 0.053 0.000 1.179 188 Y HN -0.021 nan 8.280 nan 0.000 0.442 189 A N 5.019 127.637 122.820 -0.336 0.000 2.340 189 A HA 0.651 4.971 4.320 -0.000 0.000 0.331 189 A C -2.354 175.017 177.584 -0.355 0.000 1.140 189 A CA -0.543 51.377 52.037 -0.195 0.000 0.801 189 A CB 0.803 19.747 19.000 -0.093 0.000 1.234 189 A HN 0.688 nan 8.150 nan 0.000 0.469 190 Y N 1.703 121.879 120.300 -0.207 0.000 2.341 190 Y HA 0.592 5.142 4.550 -0.000 0.000 0.338 190 Y C -1.045 174.861 175.900 0.011 0.000 0.965 190 Y CA -1.260 56.786 58.100 -0.090 0.000 1.108 190 Y CB 1.381 39.910 38.460 0.115 0.000 1.180 190 Y HN 0.555 nan 8.280 nan 0.000 0.458 191 L N 7.951 129.002 121.223 -0.287 0.000 2.265 191 L HA 0.580 4.920 4.340 -0.000 0.000 0.288 191 L C -0.561 176.021 176.870 -0.480 0.000 1.058 191 L CA -0.309 54.393 54.840 -0.231 0.000 0.809 191 L CB 0.553 42.614 42.059 0.004 0.000 1.179 191 L HN 0.669 nan 8.230 nan 0.000 0.429 192 L N -0.247 120.777 121.223 -0.332 0.000 2.600 192 L HA 0.606 4.946 4.340 -0.000 0.000 0.257 192 L C -0.906 175.894 176.870 -0.117 0.000 1.048 192 L CA -1.117 53.557 54.840 -0.277 0.000 0.869 192 L CB 1.800 43.679 42.059 -0.301 0.000 1.482 192 L HN 0.349 nan 8.230 nan 0.000 0.408 193 E N 0.934 121.101 120.200 -0.055 0.000 2.415 193 E HA 0.037 4.387 4.350 -0.000 0.000 0.263 193 E C 0.926 177.540 176.600 0.023 0.000 0.995 193 E CA 0.510 56.889 56.400 -0.035 0.000 0.915 193 E CB 1.295 31.010 29.700 0.025 0.000 0.951 193 E HN 0.765 nan 8.360 nan 0.000 0.449 194 S N 2.268 117.951 115.700 -0.029 0.000 2.380 194 S HA -0.282 4.188 4.470 -0.000 0.000 0.229 194 S C 1.959 176.629 174.600 0.118 0.000 1.043 194 S CA 2.059 60.268 58.200 0.015 0.000 1.038 194 S CB -0.881 62.291 63.200 -0.047 0.000 0.872 194 S HN 0.717 nan 8.310 nan 0.000 0.456 195 T N -0.915 113.724 114.554 0.141 0.000 2.881 195 T HA -0.006 4.344 4.350 -0.000 0.000 0.270 195 T C 1.652 176.682 174.700 0.550 0.000 1.068 195 T CA 1.394 63.686 62.100 0.320 0.000 1.131 195 T CB -0.494 68.538 68.868 0.273 0.000 0.871 195 T HN 0.348 nan 8.240 nan 0.000 0.479 196 M N 2.122 121.959 119.600 0.395 0.000 2.236 196 M HA 0.177 4.657 4.480 -0.000 0.000 0.266 196 M C 1.953 178.442 176.300 0.316 0.000 1.070 196 M CA 1.050 56.564 55.300 0.356 0.000 1.137 196 M CB -1.024 31.754 32.600 0.296 0.000 1.378 196 M HN 0.129 nan 8.290 nan 0.000 0.426 197 N N 0.557 119.404 118.700 0.245 0.000 2.104 197 N HA -0.182 4.557 4.740 -0.000 0.000 0.190 197 N C 1.485 177.124 175.510 0.215 0.000 1.024 197 N CA 1.853 55.021 53.050 0.197 0.000 0.853 197 N CB -0.130 38.435 38.487 0.131 0.000 1.008 197 N HN 0.577 nan 8.380 nan 0.000 0.424 198 E N -1.231 119.140 120.200 0.285 0.000 2.106 198 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 198 E C 1.676 178.477 176.600 0.334 0.000 0.984 198 E CA 0.848 57.452 56.400 0.340 0.000 0.806 198 E CB -0.252 29.711 29.700 0.439 0.000 0.750 198 E HN 0.452 nan 8.360 nan 0.000 0.458 199 Y N 1.695 122.094 120.300 0.165 0.000 2.089 199 Y HA -0.243 4.306 4.550 -0.000 0.000 0.282 199 Y C 2.003 177.840 175.900 -0.105 0.000 1.139 199 Y CA 1.409 59.361 58.100 -0.247 0.000 1.123 199 Y CB -0.161 37.946 38.460 -0.588 0.000 0.980 199 Y HN -0.047 nan 8.280 nan 0.000 0.493 200 I N 0.855 121.389 120.570 -0.059 0.000 2.335 200 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 200 I C 2.359 178.425 176.117 -0.085 0.000 1.129 200 I CA 1.691 62.928 61.300 -0.105 0.000 1.402 200 I CB -1.443 36.607 38.000 0.084 0.000 1.069 200 I HN 0.434 nan 8.210 nan 0.000 0.424 201 E N 0.497 120.698 120.200 0.002 0.000 2.265 201 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 201 E C 1.270 177.870 176.600 -0.001 0.000 0.996 201 E CA 0.801 57.220 56.400 0.032 0.000 0.832 201 E CB 0.252 30.010 29.700 0.097 0.000 0.756 201 E HN 0.411 nan 8.360 nan 0.000 0.491 202 Q N 0.361 120.120 119.800 -0.068 0.000 2.204 202 Q HA 0.120 4.460 4.340 -0.000 0.000 0.209 202 Q C -0.454 175.441 176.000 -0.174 0.000 0.861 202 Q CA 0.175 55.934 55.803 -0.074 0.000 0.971 202 Q CB 0.623 29.346 28.738 -0.025 0.000 1.095 202 Q HN 0.018 nan 8.270 nan 0.000 0.486 203 R N 0.490 120.865 120.500 -0.207 0.000 2.637 203 R HA 0.432 4.772 4.340 -0.000 0.000 0.291 203 R C 0.055 176.298 176.300 -0.096 0.000 0.963 203 R CA -0.680 55.300 56.100 -0.200 0.000 0.901 203 R CB 1.305 31.435 30.300 -0.283 0.000 1.160 203 R HN -0.052 nan 8.270 nan 0.000 0.457 204 K N 2.646 123.007 120.400 -0.065 0.000 2.319 204 K HA 0.095 4.415 4.320 -0.000 0.000 0.265 204 K C -1.333 175.252 176.600 -0.025 0.000 1.000 204 K CA -1.061 55.207 56.287 -0.032 0.000 0.943 204 K CB 0.486 32.974 32.500 -0.020 0.000 0.950 204 K HN 0.332 nan 8.250 nan 0.000 0.485 205 P HA 0.045 nan 4.420 nan 0.000 0.256 205 P C -0.722 176.578 177.300 -0.001 0.000 1.335 205 P CA 0.019 63.117 63.100 -0.004 0.000 0.808 205 P CB -0.474 31.227 31.700 0.003 0.000 1.305 206 c N 1.278 119.874 118.600 -0.007 0.000 4.028 206 c HA -0.117 4.452 4.570 -0.000 0.000 0.300 206 c C 1.052 175.149 174.090 0.012 0.000 1.399 206 c CA 0.973 57.302 56.329 0.001 0.000 2.051 206 c CB -3.073 39.439 42.510 0.003 0.000 1.318 206 c HN 0.531 nan 8.230 nan 0.000 0.696 207 D N -0.791 119.619 120.400 0.017 0.000 2.469 207 D HA 0.171 4.811 4.640 -0.000 0.000 0.215 207 D C 0.518 176.839 176.300 0.036 0.000 1.154 207 D CA 0.711 54.726 54.000 0.025 0.000 0.832 207 D CB 0.047 40.861 40.800 0.023 0.000 1.008 207 D HN 0.688 nan 8.370 nan 0.000 0.506 208 T N -1.588 112.990 114.554 0.040 0.000 2.942 208 T HA 0.760 5.110 4.350 -0.000 0.000 0.289 208 T C 0.052 174.786 174.700 0.055 0.000 1.044 208 T CA -0.917 61.217 62.100 0.056 0.000 1.023 208 T CB 2.287 71.199 68.868 0.073 0.000 1.123 208 T HN 0.248 nan 8.240 nan 0.000 0.512 209 M N -0.479 119.158 119.600 0.063 0.000 2.562 209 M HA 0.564 5.044 4.480 -0.000 0.000 0.281 209 M C -1.495 174.843 176.300 0.063 0.000 1.195 209 M CA -1.099 54.237 55.300 0.060 0.000 0.888 209 M CB 2.266 34.894 32.600 0.047 0.000 1.731 209 M HN 0.684 nan 8.290 nan 0.000 0.493 210 K N 2.353 122.791 120.400 0.063 0.000 2.234 210 K HA 0.656 4.976 4.320 -0.000 0.000 0.282 210 K C -1.202 175.419 176.600 0.036 0.000 1.039 210 K CA -0.597 55.722 56.287 0.054 0.000 0.928 210 K CB 1.173 33.711 32.500 0.064 0.000 1.039 210 K HN 0.706 nan 8.250 nan 0.000 0.470 211 V N 0.694 120.623 119.914 0.024 0.000 2.735 211 V HA 0.860 4.980 4.120 -0.000 0.000 0.310 211 V C 0.174 176.272 176.094 0.007 0.000 1.061 211 V CA 0.014 62.323 62.300 0.014 0.000 0.913 211 V CB 0.651 32.480 31.823 0.010 0.000 1.005 211 V HN 1.102 nan 8.190 nan 0.000 0.428 212 G N 2.455 111.259 108.800 0.007 0.000 2.760 212 G HA2 0.335 4.294 3.960 -0.000 0.000 0.246 212 G HA3 0.335 4.294 3.960 -0.000 0.000 0.246 212 G C 0.199 175.101 174.900 0.003 0.000 1.359 212 G CA 0.007 45.111 45.100 0.006 0.000 0.861 212 G HN 2.007 nan 8.290 nan 0.000 0.541 213 G N -0.690 108.112 108.800 0.004 0.000 2.543 213 G HA2 0.534 4.494 3.960 -0.000 0.000 0.290 213 G HA3 0.534 4.494 3.960 -0.000 0.000 0.290 213 G C 0.009 174.896 174.900 -0.022 0.000 1.310 213 G CA -0.163 44.933 45.100 -0.007 0.000 1.025 213 G HN 0.816 nan 8.290 nan 0.000 0.502 214 N N -0.780 117.891 118.700 -0.048 0.000 2.530 214 N HA 0.181 4.921 4.740 -0.000 0.000 0.277 214 N C 1.161 176.609 175.510 -0.105 0.000 1.168 214 N CA -0.638 52.354 53.050 -0.097 0.000 0.979 214 N CB 1.638 40.050 38.487 -0.126 0.000 1.141 214 N HN 0.135 nan 8.380 nan 0.000 0.459 215 L N 0.574 121.675 121.223 -0.203 0.000 2.291 215 L HA 0.005 4.345 4.340 -0.000 0.000 0.214 215 L C 0.742 177.439 176.870 -0.287 0.000 1.120 215 L CA 1.311 55.996 54.840 -0.258 0.000 0.799 215 L CB -0.631 41.053 42.059 -0.624 0.000 0.925 215 L HN 0.682 nan 8.230 nan 0.000 0.446 216 D N -4.011 116.172 120.400 -0.363 0.000 2.768 216 D HA 0.336 4.975 4.640 -0.000 0.000 0.327 216 D C -0.923 175.238 176.300 -0.232 0.000 1.302 216 D CA -0.656 53.177 54.000 -0.278 0.000 0.897 216 D CB 1.109 41.653 40.800 -0.426 0.000 1.420 216 D HN -0.258 nan 8.370 nan 0.000 0.494 217 S N -0.984 114.606 115.700 -0.184 0.000 2.557 217 S HA 0.717 5.186 4.470 -0.000 0.000 0.291 217 S C -0.559 173.928 174.600 -0.188 0.000 1.116 217 S CA -0.869 57.226 58.200 -0.176 0.000 0.992 217 S CB 1.575 64.701 63.200 -0.124 0.000 1.028 217 S HN 0.681 nan 8.310 nan 0.000 0.484 218 K N 0.796 121.056 120.400 -0.232 0.000 2.395 218 K HA 0.841 5.161 4.320 -0.000 0.000 0.272 218 K C -0.678 175.734 176.600 -0.313 0.000 0.984 218 K CA -1.251 54.887 56.287 -0.248 0.000 0.816 218 K CB 0.802 33.151 32.500 -0.251 0.000 1.504 218 K HN 0.680 nan 8.250 nan 0.000 0.375 219 G N -0.315 108.280 108.800 -0.343 0.000 2.704 219 G HA2 0.543 4.502 3.960 -0.000 0.000 0.293 219 G HA3 0.543 4.502 3.960 -0.000 0.000 0.293 219 G C -2.096 172.572 174.900 -0.388 0.000 1.421 219 G CA -0.593 44.257 45.100 -0.417 0.000 0.870 219 G HN 0.273 nan 8.290 nan 0.000 0.492 220 Y N -0.151 119.848 120.300 -0.502 0.000 2.334 220 Y HA 0.719 5.269 4.550 -0.000 0.000 0.328 220 Y C 0.897 176.488 175.900 -0.516 0.000 1.130 220 Y CA -0.937 56.822 58.100 -0.569 0.000 1.163 220 Y CB 2.063 39.971 38.460 -0.920 0.000 1.207 220 Y HN 0.738 nan 8.280 nan 0.000 0.471 221 G N 2.496 111.360 108.800 0.107 0.000 2.574 221 G HA2 0.585 4.545 3.960 -0.000 0.000 0.299 221 G HA3 0.585 4.545 3.960 -0.000 0.000 0.299 221 G C -1.410 173.884 174.900 0.657 0.000 1.298 221 G CA -0.839 44.501 45.100 0.400 0.000 0.952 221 G HN 0.356 nan 8.290 nan 0.000 0.477 222 I N 1.207 122.088 120.570 0.518 0.000 2.441 222 I HA 0.458 4.628 4.170 -0.000 0.000 0.287 222 I C 0.776 176.987 176.117 0.155 0.000 1.049 222 I CA -0.582 60.880 61.300 0.270 0.000 1.381 222 I CB 0.821 38.898 38.000 0.129 0.000 1.409 222 I HN 0.525 nan 8.210 nan 0.000 0.523 223 A N 5.582 128.389 122.820 -0.022 0.000 2.340 223 A HA 0.883 5.203 4.320 -0.000 0.000 0.331 223 A C -0.009 177.433 177.584 -0.237 0.000 1.140 223 A CA -0.356 51.502 52.037 -0.299 0.000 0.801 223 A CB 1.304 19.963 19.000 -0.569 0.000 1.234 223 A HN 0.790 nan 8.150 nan 0.000 0.469 224 T N -0.618 113.772 114.554 -0.273 0.000 2.864 224 T HA 0.742 5.092 4.350 -0.000 0.000 0.299 224 T C -3.255 171.301 174.700 -0.240 0.000 1.166 224 T CA -1.984 59.990 62.100 -0.211 0.000 1.007 224 T CB 1.475 70.251 68.868 -0.154 0.000 1.219 224 T HN 0.292 nan 8.240 nan 0.000 0.506 225 P HA 0.221 nan 4.420 nan 0.000 0.271 225 P C -0.299 176.897 177.300 -0.173 0.000 1.218 225 P CA -0.488 62.489 63.100 -0.204 0.000 0.780 225 P CB 0.376 31.977 31.700 -0.165 0.000 0.901 226 K N 1.814 122.110 120.400 -0.174 0.000 2.489 226 K HA 0.143 4.462 4.320 -0.000 0.000 0.278 226 K C 1.239 177.780 176.600 -0.099 0.000 1.000 226 K CA 1.232 57.441 56.287 -0.130 0.000 1.012 226 K CB -0.465 31.964 32.500 -0.119 0.000 0.903 226 K HN 0.877 nan 8.250 nan 0.000 0.485 227 G N 1.720 110.473 108.800 -0.079 0.000 2.153 227 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.252 227 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.252 227 G C 0.170 175.031 174.900 -0.065 0.000 0.994 227 G CA 0.601 45.664 45.100 -0.062 0.000 0.698 227 G HN 0.601 nan 8.290 nan 0.000 0.521 228 S N -0.249 115.403 115.700 -0.080 0.000 2.576 228 S HA 0.534 5.004 4.470 -0.000 0.000 0.276 228 S C 1.902 176.461 174.600 -0.070 0.000 1.339 228 S CA 0.781 58.930 58.200 -0.084 0.000 1.039 228 S CB 0.934 64.069 63.200 -0.108 0.000 0.902 228 S HN 1.346 nan 8.310 nan 0.000 0.516 229 S N 3.998 119.657 115.700 -0.069 0.000 2.489 229 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 229 S C 1.482 176.046 174.600 -0.059 0.000 0.995 229 S CA 0.193 58.361 58.200 -0.054 0.000 0.934 229 S CB -0.300 62.870 63.200 -0.049 0.000 0.771 229 S HN 0.615 nan 8.310 nan 0.000 0.522 230 L N 2.286 123.455 121.223 -0.090 0.000 2.341 230 L HA 0.376 4.716 4.340 -0.000 0.000 0.214 230 L C 2.268 179.103 176.870 -0.059 0.000 1.115 230 L CA 0.968 55.746 54.840 -0.102 0.000 0.820 230 L CB -1.182 40.763 42.059 -0.191 0.000 0.944 230 L HN 0.356 nan 8.230 nan 0.000 0.452 231 G N -0.144 108.621 108.800 -0.058 0.000 2.514 231 G HA2 -0.439 3.520 3.960 -0.000 0.000 0.217 231 G HA3 -0.439 3.520 3.960 -0.000 0.000 0.217 231 G C 1.466 176.361 174.900 -0.008 0.000 1.198 231 G CA 1.097 46.174 45.100 -0.038 0.000 0.780 231 G HN 0.508 nan 8.290 nan 0.000 0.565 232 N N 1.038 119.735 118.700 -0.005 0.000 2.120 232 N HA 0.007 4.746 4.740 -0.000 0.000 0.188 232 N C 2.386 177.909 175.510 0.022 0.000 1.024 232 N CA 1.937 54.993 53.050 0.009 0.000 0.852 232 N CB -0.421 38.070 38.487 0.006 0.000 1.003 232 N HN 0.288 nan 8.380 nan 0.000 0.424 233 A N 0.064 122.900 122.820 0.026 0.000 1.865 233 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 233 A C 2.408 180.029 177.584 0.063 0.000 1.191 233 A CA 1.839 53.906 52.037 0.050 0.000 0.623 233 A CB -1.060 17.981 19.000 0.068 0.000 0.826 233 A HN 0.198 nan 8.150 nan 0.000 0.444 234 V N 0.880 120.831 119.914 0.061 0.000 2.490 234 V HA -0.234 3.885 4.120 -0.000 0.000 0.250 234 V C 2.387 178.512 176.094 0.051 0.000 1.061 234 V CA 2.239 64.579 62.300 0.066 0.000 1.064 234 V CB -1.151 30.706 31.823 0.056 0.000 0.670 234 V HN 0.778 nan 8.190 nan 0.000 0.461 235 N N 0.361 119.090 118.700 0.047 0.000 2.188 235 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 235 N C 1.655 177.190 175.510 0.042 0.000 1.018 235 N CA 1.441 54.523 53.050 0.053 0.000 0.858 235 N CB -0.227 38.288 38.487 0.048 0.000 0.989 235 N HN 0.447 nan 8.380 nan 0.000 0.426 236 L N -0.387 120.856 121.223 0.034 0.000 2.141 236 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 236 L C 2.425 179.301 176.870 0.012 0.000 1.094 236 L CA 1.038 55.893 54.840 0.025 0.000 0.763 236 L CB -0.665 41.411 42.059 0.029 0.000 0.908 236 L HN 0.234 nan 8.230 nan 0.000 0.437 237 A N -0.009 122.817 122.820 0.011 0.000 1.877 237 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 237 A C 2.353 179.901 177.584 -0.059 0.000 1.186 237 A CA 1.673 53.689 52.037 -0.035 0.000 0.620 237 A CB -0.786 18.206 19.000 -0.013 0.000 0.822 237 A HN 0.169 nan 8.150 nan 0.000 0.443 238 V N 0.328 120.239 119.914 -0.005 0.000 2.287 238 V HA -0.283 3.836 4.120 -0.000 0.000 0.248 238 V C 2.593 178.701 176.094 0.023 0.000 1.053 238 V CA 2.051 64.367 62.300 0.027 0.000 1.027 238 V CB -0.843 31.041 31.823 0.102 0.000 0.646 238 V HN 0.571 nan 8.190 nan 0.000 0.447 239 L N -0.358 120.878 121.223 0.022 0.000 2.017 239 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 239 L C 2.659 179.525 176.870 -0.007 0.000 1.073 239 L CA 1.880 56.729 54.840 0.015 0.000 0.745 239 L CB -0.716 41.353 42.059 0.017 0.000 0.894 239 L HN 0.302 nan 8.230 nan 0.000 0.432 240 K N 0.711 121.093 120.400 -0.029 0.000 2.026 240 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 240 K C 2.172 178.723 176.600 -0.082 0.000 1.048 240 K CA 1.333 57.590 56.287 -0.050 0.000 0.929 240 K CB -0.117 32.345 32.500 -0.062 0.000 0.713 240 K HN 0.257 nan 8.250 nan 0.000 0.439 241 L N 1.092 122.236 121.223 -0.132 0.000 2.083 241 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 241 L C 2.375 179.219 176.870 -0.043 0.000 1.083 241 L CA 1.285 56.044 54.840 -0.135 0.000 0.752 241 L CB -0.575 41.390 42.059 -0.157 0.000 0.899 241 L HN 0.308 nan 8.230 nan 0.000 0.433 242 N N 0.356 119.052 118.700 -0.007 0.000 2.142 242 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 242 N C 1.737 177.254 175.510 0.012 0.000 1.023 242 N CA 1.446 54.511 53.050 0.024 0.000 0.852 242 N CB 0.067 38.578 38.487 0.042 0.000 0.998 242 N HN 0.269 nan 8.380 nan 0.000 0.424 243 E N -0.568 119.633 120.200 0.002 0.000 2.110 243 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 243 E C 1.363 177.965 176.600 0.004 0.000 0.988 243 E CA 0.743 57.145 56.400 0.003 0.000 0.804 243 E CB 0.017 29.718 29.700 0.002 0.000 0.745 243 E HN 0.380 nan 8.360 nan 0.000 0.458 244 Q N -0.697 119.101 119.800 -0.003 0.000 2.482 244 Q HA 0.005 4.345 4.340 -0.000 0.000 0.209 244 Q C 1.162 177.168 176.000 0.010 0.000 0.961 244 Q CA 0.841 56.647 55.803 0.004 0.000 0.945 244 Q CB 0.894 29.631 28.738 -0.001 0.000 1.012 244 Q HN 0.471 nan 8.270 nan 0.000 0.515 245 G N 0.998 109.805 108.800 0.013 0.000 2.179 245 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 245 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 245 G C 0.767 175.685 174.900 0.031 0.000 0.977 245 G CA 0.596 45.710 45.100 0.023 0.000 0.641 245 G HN 0.439 nan 8.290 nan 0.000 0.533 246 L N 0.613 121.847 121.223 0.018 0.000 2.079 246 L HA 0.117 4.457 4.340 -0.000 0.000 0.210 246 L C 2.728 179.622 176.870 0.040 0.000 1.081 246 L CA 2.589 57.440 54.840 0.018 0.000 0.752 246 L CB -0.304 41.744 42.059 -0.017 0.000 0.896 246 L HN 0.421 nan 8.230 nan 0.000 0.433 247 L N -0.744 120.516 121.223 0.061 0.000 2.083 247 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 247 L C 2.235 179.207 176.870 0.170 0.000 1.083 247 L CA 1.222 56.146 54.840 0.139 0.000 0.752 247 L CB -0.991 41.179 42.059 0.184 0.000 0.899 247 L HN 0.311 nan 8.230 nan 0.000 0.433 248 D N 0.449 120.914 120.400 0.108 0.000 2.097 248 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 248 D C 2.189 178.561 176.300 0.119 0.000 0.984 248 D CA 1.141 55.198 54.000 0.095 0.000 0.826 248 D CB -0.081 40.754 40.800 0.059 0.000 0.973 248 D HN 0.282 nan 8.370 nan 0.000 0.460 249 K N 0.408 120.870 120.400 0.102 0.000 2.063 249 K HA -0.071 4.249 4.320 -0.000 0.000 0.208 249 K C 2.348 179.039 176.600 0.152 0.000 1.048 249 K CA 0.639 56.988 56.287 0.104 0.000 0.928 249 K CB -0.184 32.358 32.500 0.070 0.000 0.713 249 K HN 0.161 nan 8.250 nan 0.000 0.442 250 L N 1.032 122.364 121.223 0.181 0.000 2.093 250 L HA -0.159 4.180 4.340 -0.000 0.000 0.208 250 L C 2.656 179.865 176.870 0.565 0.000 1.085 250 L CA 0.984 56.003 54.840 0.298 0.000 0.755 250 L CB -0.377 41.688 42.059 0.010 0.000 0.904 250 L HN 0.151 nan 8.230 nan 0.000 0.435 251 K N 0.440 121.107 120.400 0.446 0.000 2.025 251 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 251 K C 1.858 178.633 176.600 0.293 0.000 1.049 251 K CA 1.270 57.681 56.287 0.206 0.000 0.933 251 K CB -0.148 32.276 32.500 -0.126 0.000 0.714 251 K HN 0.305 nan 8.250 nan 0.000 0.438 252 N N 1.423 120.287 118.700 0.273 0.000 2.069 252 N HA -0.192 4.548 4.740 -0.000 0.000 0.191 252 N C 1.735 177.387 175.510 0.235 0.000 1.031 252 N CA 1.129 54.369 53.050 0.318 0.000 0.852 252 N CB -0.249 38.376 38.487 0.229 0.000 1.018 252 N HN 0.300 nan 8.380 nan 0.000 0.423 253 K N -0.090 120.396 120.400 0.142 0.000 2.009 253 K HA -0.151 4.168 4.320 -0.000 0.000 0.210 253 K C 1.629 178.106 176.600 -0.205 0.000 1.049 253 K CA 1.474 57.702 56.287 -0.099 0.000 0.929 253 K CB -0.211 32.139 32.500 -0.249 0.000 0.714 253 K HN 0.198 nan 8.250 nan 0.000 0.440 254 W N -0.900 120.584 121.300 0.307 0.000 2.770 254 W HA 0.060 4.720 4.660 -0.000 0.000 0.256 254 W C 1.912 178.535 176.519 0.172 0.000 1.291 254 W CA -0.393 57.098 57.345 0.244 0.000 1.396 254 W CB 0.029 29.639 29.460 0.249 0.000 1.114 254 W HN 0.207 nan 8.180 nan 0.000 0.637 255 W N -2.061 119.237 121.300 -0.003 0.000 2.846 255 W HA -0.043 4.617 4.660 -0.000 0.000 0.273 255 W C 1.646 177.884 176.519 -0.468 0.000 1.081 255 W CA 0.740 57.888 57.345 -0.329 0.000 1.692 255 W CB -0.837 28.077 29.460 -0.910 0.000 1.106 255 W HN -0.145 nan 8.180 nan 0.000 0.577 256 Y N 0.477 120.985 120.300 0.347 0.000 2.396 256 Y HA -0.013 4.537 4.550 -0.000 0.000 0.292 256 Y C 1.981 177.938 175.900 0.094 0.000 1.128 256 Y CA 0.448 58.655 58.100 0.180 0.000 1.194 256 Y CB -1.150 37.402 38.460 0.152 0.000 1.124 256 Y HN -0.199 nan 8.280 nan 0.000 0.543 257 D N 0.556 121.064 120.400 0.180 0.000 2.178 257 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 257 D C 1.355 177.669 176.300 0.022 0.000 0.980 257 D CA 1.394 55.437 54.000 0.071 0.000 0.842 257 D CB -0.128 40.672 40.800 0.000 0.000 0.948 257 D HN 0.294 nan 8.370 nan 0.000 0.472 258 K N 0.107 120.512 120.400 0.009 0.000 2.374 258 K HA 0.193 4.513 4.320 -0.000 0.000 0.196 258 K C 0.927 177.528 176.600 0.002 0.000 1.023 258 K CA -0.176 56.103 56.287 -0.013 0.000 1.103 258 K CB 0.823 33.307 32.500 -0.028 0.000 0.848 258 K HN -0.014 nan 8.250 nan 0.000 0.528 259 G N 1.756 110.576 108.800 0.034 0.000 2.265 259 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.240 259 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.240 259 G C 0.026 174.931 174.900 0.009 0.000 1.270 259 G CA -0.088 45.029 45.100 0.027 0.000 0.901 259 G HN 0.305 nan 8.290 nan 0.000 0.507 260 E N 0.764 120.950 120.200 -0.024 0.000 2.476 260 E HA 0.124 4.474 4.350 -0.000 0.000 0.196 260 E C 0.355 176.952 176.600 -0.006 0.000 1.029 260 E CA -0.295 56.094 56.400 -0.018 0.000 0.896 260 E CB 0.381 30.058 29.700 -0.039 0.000 1.012 260 E HN 0.409 nan 8.360 nan 0.000 0.475 261 c N 0.000 118.605 118.600 0.008 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.339 56.329 0.016 0.000 1.963 261 c CB 0.000 42.520 42.510 0.016 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568