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 1sq7_1_B DATA FIRST_RESID 2 DATA SEQUENCE APRKFFVGGN WKMNGDKKSL GELIHTLNGA KLSADTEVVC GAPSIYLDFA DATA SEQUENCE RQKLDAKIGV AAQNCYKVPK GAFTGEISPA MIKDIGAAWV ILGHSERRHV DATA SEQUENCE FGESDELIGQ KVAHALAEGL GVIACIGEKL DEREAGITEK VVFEQTKAIA DATA SEQUENCE DNVKDWSKVV LAYEPVWAIG TGLWATPQQA QEVHEKLRGW LKSHVSDAVA DATA SEQUENCE QSTRIIYGGS VTGGNCKELA SQHDVDGFLV GGASLKPEFV DIINAKH 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.603 177.584 0.032 0.000 1.274 2 A CA 0.000 52.054 52.037 0.028 0.000 0.836 2 A CB 0.000 19.013 19.000 0.022 0.000 0.831 3 P HA 0.597 nan 4.420 nan 0.000 0.279 3 P C -0.630 176.702 177.300 0.053 0.000 1.239 3 P CA -0.233 62.887 63.100 0.033 0.000 0.789 3 P CB 0.464 32.180 31.700 0.026 0.000 0.933 4 R N 1.502 122.038 120.500 0.060 0.000 2.438 4 R HA 0.204 4.554 4.340 0.017 0.000 0.287 4 R C 0.519 176.888 176.300 0.116 0.000 1.077 4 R CA -0.448 55.702 56.100 0.084 0.000 1.034 4 R CB 0.641 30.989 30.300 0.080 0.000 0.993 4 R HN 0.402 nan 8.270 nan 0.000 0.459 5 K N 3.568 124.050 120.400 0.136 0.000 2.379 5 K HA 0.020 4.350 4.320 0.017 0.000 0.284 5 K C -0.343 176.395 176.600 0.230 0.000 1.044 5 K CA -0.029 56.363 56.287 0.175 0.000 0.974 5 K CB 0.407 33.011 32.500 0.173 0.000 0.962 5 K HN 0.407 nan 8.250 nan 0.000 0.474 6 F N 4.058 124.045 119.950 0.061 0.000 2.607 6 F HA -0.029 4.509 4.527 0.017 0.000 0.374 6 F C -0.235 175.630 175.800 0.108 0.000 1.104 6 F CA 0.267 58.292 58.000 0.043 0.000 1.296 6 F CB 0.290 39.281 39.000 -0.016 0.000 1.085 6 F HN 0.445 nan 8.300 nan 0.000 0.584 7 F N 6.780 126.404 119.950 -0.543 0.000 2.612 7 F HA 0.489 5.026 4.527 0.016 0.000 0.332 7 F C -1.699 173.834 175.800 -0.444 0.000 1.167 7 F CA -0.777 57.007 58.000 -0.360 0.000 0.970 7 F CB 0.992 39.845 39.000 -0.245 0.000 1.234 7 F HN 0.065 nan 8.300 nan 0.000 0.453 8 V N 5.732 125.345 119.914 -0.503 0.000 2.334 8 V HA 0.642 4.772 4.120 0.017 0.000 0.281 8 V C 0.436 176.364 176.094 -0.276 0.000 1.016 8 V CA -0.560 61.607 62.300 -0.221 0.000 0.832 8 V CB 1.097 32.859 31.823 -0.100 0.000 0.999 8 V HN 0.895 nan 8.190 nan 0.000 0.439 9 G N 2.793 111.554 108.800 -0.065 0.000 2.367 9 G HA2 0.588 4.558 3.960 0.017 0.000 0.314 9 G HA3 0.588 4.558 3.960 0.017 0.000 0.314 9 G C 0.037 175.021 174.900 0.140 0.000 1.130 9 G CA -0.488 44.594 45.100 -0.030 0.000 0.864 9 G HN 0.951 nan 8.290 nan 0.000 0.486 10 G N 0.717 109.511 108.800 -0.011 0.000 2.788 10 G HA2 0.324 4.294 3.960 0.017 0.000 0.327 10 G HA3 0.324 4.294 3.960 0.017 0.000 0.327 10 G C -0.294 174.469 174.900 -0.228 0.000 1.249 10 G CA -0.644 44.334 45.100 -0.203 0.000 1.063 10 G HN 0.552 nan 8.290 nan 0.000 0.497 11 N N 2.245 120.900 118.700 -0.075 0.000 2.400 11 N HA 0.045 4.795 4.740 0.017 0.000 0.267 11 N C 0.823 176.380 175.510 0.077 0.000 1.208 11 N CA -0.842 52.172 53.050 -0.061 0.000 0.951 11 N CB 0.327 38.816 38.487 0.003 0.000 1.227 11 N HN 0.500 nan 8.380 nan 0.000 0.488 12 W N 3.910 125.148 121.300 -0.103 0.000 2.519 12 W HA 0.072 4.741 4.660 0.015 0.000 0.266 12 W C 1.050 177.534 176.519 -0.059 0.000 1.253 12 W CA -0.169 57.122 57.345 -0.089 0.000 1.274 12 W CB -0.693 28.727 29.460 -0.066 0.000 1.114 12 W HN 0.522 nan 8.180 nan 0.000 0.596 13 K N -1.378 119.100 120.400 0.130 0.000 1.705 13 K HA -0.330 4.000 4.320 0.017 0.000 0.508 13 K C 0.217 176.876 176.600 0.098 0.000 1.840 13 K CA 1.087 57.402 56.287 0.047 0.000 0.816 13 K CB -1.565 30.947 32.500 0.019 0.000 1.348 13 K HN 0.026 nan 8.250 nan 0.000 0.681 14 M N 2.632 122.277 119.600 0.074 0.000 2.974 14 M HA 0.109 4.599 4.480 0.017 0.000 0.301 14 M C -1.102 175.253 176.300 0.092 0.000 1.409 14 M CA 0.177 55.530 55.300 0.089 0.000 1.515 14 M CB -0.293 32.349 32.600 0.070 0.000 1.163 14 M HN 0.311 nan 8.290 nan 0.000 0.520 15 N N 2.406 121.179 118.700 0.122 0.000 2.308 15 N HA 0.689 5.439 4.740 0.017 0.000 0.283 15 N C -0.744 174.795 175.510 0.049 0.000 1.105 15 N CA 0.131 53.221 53.050 0.065 0.000 0.840 15 N CB 2.251 40.748 38.487 0.017 0.000 1.633 15 N HN 0.770 nan 8.380 nan 0.000 0.476 16 G N 1.343 110.136 108.800 -0.012 0.000 2.707 16 G HA2 -0.095 3.875 3.960 0.017 0.000 0.686 16 G HA3 -0.095 3.875 3.960 0.017 0.000 0.686 16 G C -1.474 173.355 174.900 -0.118 0.000 1.315 16 G CA -0.488 44.544 45.100 -0.112 0.000 0.832 16 G HN 0.775 nan 8.290 nan 0.000 0.573 17 D N -0.938 119.311 120.400 -0.252 0.000 2.585 17 D HA 0.634 5.285 4.640 0.017 0.000 0.254 17 D C 1.195 177.146 176.300 -0.582 0.000 1.067 17 D CA -0.828 52.972 54.000 -0.332 0.000 1.090 17 D CB 0.860 41.594 40.800 -0.110 0.000 1.408 17 D HN 0.505 nan 8.370 nan 0.000 0.554 18 K N -0.675 119.372 120.400 -0.588 0.000 2.160 18 K HA -0.205 4.125 4.320 0.017 0.000 0.206 18 K C 1.735 178.154 176.600 -0.301 0.000 1.047 18 K CA 1.542 57.411 56.287 -0.697 0.000 0.930 18 K CB -0.038 32.074 32.500 -0.647 0.000 0.720 18 K HN 0.393 nan 8.250 nan 0.000 0.450 19 K N 0.451 120.731 120.400 -0.200 0.000 2.031 19 K HA -0.114 4.216 4.320 0.017 0.000 0.205 19 K C 2.183 178.723 176.600 -0.101 0.000 1.049 19 K CA 1.754 57.977 56.287 -0.107 0.000 0.939 19 K CB -0.070 32.376 32.500 -0.090 0.000 0.717 19 K HN 0.127 nan 8.250 nan 0.000 0.438 20 S N 0.198 115.811 115.700 -0.145 0.000 2.371 20 S HA -0.080 4.400 4.470 0.017 0.000 0.224 20 S C 1.918 176.399 174.600 -0.198 0.000 1.029 20 S CA 0.673 58.780 58.200 -0.155 0.000 0.978 20 S CB -0.321 62.781 63.200 -0.164 0.000 0.833 20 S HN 0.214 nan 8.310 nan 0.000 0.466 21 L N 2.266 123.342 121.223 -0.246 0.000 2.217 21 L HA 0.252 4.602 4.340 0.017 0.000 0.211 21 L C 2.653 179.504 176.870 -0.030 0.000 1.107 21 L CA 1.316 55.993 54.840 -0.271 0.000 0.783 21 L CB -1.388 40.511 42.059 -0.267 0.000 0.919 21 L HN 0.529 nan 8.230 nan 0.000 0.442 22 G N -1.193 107.663 108.800 0.093 0.000 2.402 22 G HA2 -0.211 3.760 3.960 0.017 0.000 0.216 22 G HA3 -0.211 3.760 3.960 0.017 0.000 0.216 22 G C 1.556 176.495 174.900 0.065 0.000 1.162 22 G CA 0.434 45.642 45.100 0.180 0.000 0.777 22 G HN 0.405 nan 8.290 nan 0.000 0.539 23 E N -0.299 119.901 120.200 0.001 0.000 2.152 23 E HA 0.039 4.399 4.350 0.017 0.000 0.192 23 E C 2.353 178.960 176.600 0.012 0.000 0.983 23 E CA 0.236 56.636 56.400 0.000 0.000 0.818 23 E CB -0.099 29.578 29.700 -0.038 0.000 0.758 23 E HN 0.410 nan 8.360 nan 0.000 0.467 24 L N 0.787 121.969 121.223 -0.068 0.000 2.017 24 L HA -0.180 4.171 4.340 0.017 0.000 0.208 24 L C 2.189 179.055 176.870 -0.008 0.000 1.073 24 L CA 1.291 56.070 54.840 -0.102 0.000 0.745 24 L CB -0.074 41.792 42.059 -0.321 0.000 0.894 24 L HN 0.144 nan 8.230 nan 0.000 0.432 25 I N -0.724 119.853 120.570 0.012 0.000 2.226 25 I HA -0.351 3.829 4.170 0.017 0.000 0.245 25 I C 2.477 178.639 176.117 0.076 0.000 1.100 25 I CA 1.553 62.896 61.300 0.071 0.000 1.374 25 I CB -0.410 37.615 38.000 0.043 0.000 1.057 25 I HN 0.416 nan 8.210 nan 0.000 0.413 26 H N 0.518 119.588 119.070 0.001 0.000 2.422 26 H HA -0.159 4.407 4.556 0.017 0.000 0.298 26 H C 2.182 177.519 175.328 0.015 0.000 1.098 26 H CA 2.158 58.209 56.048 0.006 0.000 1.315 26 H CB 0.015 29.778 29.762 0.002 0.000 1.382 26 H HN 0.145 nan 8.280 nan 0.000 0.523 27 T N 0.346 114.944 114.554 0.073 0.000 2.777 27 T HA -0.072 4.288 4.350 0.017 0.000 0.266 27 T C 2.174 176.880 174.700 0.010 0.000 1.040 27 T CA 1.155 63.276 62.100 0.035 0.000 1.141 27 T CB -0.194 68.713 68.868 0.065 0.000 0.868 27 T HN 0.257 nan 8.240 nan 0.000 0.444 28 L N 1.015 122.267 121.223 0.048 0.000 2.093 28 L HA -0.080 4.270 4.340 0.017 0.000 0.208 28 L C 2.420 179.297 176.870 0.012 0.000 1.085 28 L CA 0.917 55.801 54.840 0.073 0.000 0.755 28 L CB -0.438 41.716 42.059 0.158 0.000 0.904 28 L HN 0.196 nan 8.230 nan 0.000 0.435 29 N N 0.169 118.847 118.700 -0.036 0.000 2.166 29 N HA -0.116 4.634 4.740 0.017 0.000 0.186 29 N C 1.633 177.078 175.510 -0.109 0.000 1.019 29 N CA 1.456 54.462 53.050 -0.074 0.000 0.856 29 N CB -0.362 38.060 38.487 -0.107 0.000 0.993 29 N HN 0.304 nan 8.380 nan 0.000 0.426 30 G N -1.176 107.527 108.800 -0.161 0.000 3.088 30 G HA2 0.382 4.352 3.960 0.017 0.000 0.217 30 G HA3 0.382 4.352 3.960 0.017 0.000 0.217 30 G C 0.213 175.073 174.900 -0.066 0.000 1.159 30 G CA 0.214 45.232 45.100 -0.137 0.000 0.760 30 G HN 0.410 nan 8.290 nan 0.000 0.550 31 A N 0.484 123.279 122.820 -0.042 0.000 2.340 31 A HA 0.576 4.906 4.320 0.017 0.000 0.268 31 A C 0.230 177.804 177.584 -0.017 0.000 1.100 31 A CA -0.540 51.486 52.037 -0.018 0.000 0.803 31 A CB 0.496 19.497 19.000 0.001 0.000 1.043 31 A HN 0.228 nan 8.150 nan 0.000 0.488 32 K N 2.303 122.695 120.400 -0.013 0.000 2.228 32 K HA 0.284 4.614 4.320 0.017 0.000 0.284 32 K C -0.917 175.676 176.600 -0.011 0.000 1.088 32 K CA 0.356 56.635 56.287 -0.014 0.000 0.941 32 K CB -0.108 32.384 32.500 -0.013 0.000 1.158 32 K HN 0.517 nan 8.250 nan 0.000 0.438 33 L N 1.352 122.568 121.223 -0.011 0.000 2.343 33 L HA 0.228 4.578 4.340 0.017 0.000 0.275 33 L C 0.753 177.625 176.870 0.004 0.000 1.056 33 L CA -0.743 54.092 54.840 -0.009 0.000 0.804 33 L CB 1.596 43.646 42.059 -0.015 0.000 1.203 33 L HN 0.464 nan 8.230 nan 0.000 0.440 34 S N 1.140 116.859 115.700 0.031 0.000 2.533 34 S HA 0.234 4.714 4.470 0.017 0.000 0.282 34 S C 1.044 175.674 174.600 0.050 0.000 1.304 34 S CA -0.025 58.210 58.200 0.059 0.000 1.063 34 S CB 1.314 64.627 63.200 0.190 0.000 0.881 34 S HN 0.709 nan 8.310 nan 0.000 0.493 35 A N 4.217 127.053 122.820 0.026 0.000 2.066 35 A HA 0.008 4.338 4.320 0.017 0.000 0.218 35 A C 1.728 179.350 177.584 0.064 0.000 1.157 35 A CA 1.245 53.301 52.037 0.032 0.000 0.670 35 A CB -0.541 18.465 19.000 0.011 0.000 0.804 35 A HN 0.864 nan 8.150 nan 0.000 0.453 36 D N 0.057 120.514 120.400 0.096 0.000 2.218 36 D HA -0.043 4.607 4.640 0.017 0.000 0.204 36 D C 0.331 176.727 176.300 0.160 0.000 0.976 36 D CA 1.094 55.174 54.000 0.134 0.000 0.853 36 D CB -0.200 40.715 40.800 0.192 0.000 0.939 36 D HN 0.327 nan 8.370 nan 0.000 0.481 37 T N 0.430 115.075 114.554 0.153 0.000 2.837 37 T HA 0.207 4.567 4.350 0.017 0.000 0.285 37 T C 0.103 174.829 174.700 0.043 0.000 0.984 37 T CA -0.571 61.625 62.100 0.159 0.000 1.049 37 T CB 2.091 71.065 68.868 0.176 0.000 0.947 37 T HN -0.057 nan 8.240 nan 0.000 0.472 38 E N 3.048 123.237 120.200 -0.019 0.000 2.081 38 E HA 0.399 4.759 4.350 0.017 0.000 0.281 38 E C -0.967 175.387 176.600 -0.409 0.000 0.986 38 E CA -0.564 55.763 56.400 -0.120 0.000 0.796 38 E CB 0.460 30.168 29.700 0.015 0.000 1.085 38 E HN 0.321 nan 8.360 nan 0.000 0.398 39 V N 4.642 124.389 119.914 -0.279 0.000 2.472 39 V HA 0.433 4.563 4.120 0.017 0.000 0.290 39 V C -0.217 175.696 176.094 -0.303 0.000 1.037 39 V CA -0.707 61.422 62.300 -0.285 0.000 0.908 39 V CB 1.626 33.389 31.823 -0.100 0.000 0.985 39 V HN 0.479 nan 8.190 nan 0.000 0.454 40 V N 3.110 122.815 119.914 -0.348 0.000 2.668 40 V HA 0.346 4.476 4.120 0.017 0.000 0.304 40 V C -0.667 175.293 176.094 -0.223 0.000 1.071 40 V CA -0.459 61.648 62.300 -0.322 0.000 0.894 40 V CB 2.127 33.593 31.823 -0.596 0.000 1.008 40 V HN 0.998 nan 8.190 nan 0.000 0.425 41 C N 3.620 122.769 119.300 -0.251 0.000 2.281 41 C HA 0.681 5.151 4.460 0.017 0.000 0.325 41 C C 1.053 175.621 174.990 -0.703 0.000 1.282 41 C CA -0.776 57.938 59.018 -0.508 0.000 1.640 41 C CB 0.587 28.042 27.740 -0.475 0.000 2.288 41 C HN 1.077 nan 8.230 nan 0.000 0.507 42 G N 2.820 111.156 108.800 -0.773 0.000 2.530 42 G HA2 0.517 4.488 3.960 0.017 0.000 0.313 42 G HA3 0.517 4.488 3.960 0.017 0.000 0.313 42 G C 0.171 174.649 174.900 -0.703 0.000 0.971 42 G CA 0.070 44.839 45.100 -0.552 0.000 1.237 42 G HN 1.097 nan 8.290 nan 0.000 0.446 43 A N 4.723 127.200 122.820 -0.573 0.000 2.293 43 A HA 0.834 5.164 4.320 0.017 0.000 0.302 43 A C -2.184 175.431 177.584 0.051 0.000 1.119 43 A CA -1.496 50.398 52.037 -0.237 0.000 0.823 43 A CB 0.902 19.839 19.000 -0.105 0.000 1.097 43 A HN 0.473 nan 8.150 nan 0.000 0.491 44 P HA 0.031 nan 4.420 nan 0.000 0.267 44 P C 1.052 178.411 177.300 0.097 0.000 1.200 44 P CA 0.526 63.723 63.100 0.162 0.000 0.772 44 P CB 0.642 32.493 31.700 0.252 0.000 0.855 45 S N 2.620 118.330 115.700 0.016 0.000 2.374 45 S HA -0.236 4.244 4.470 0.017 0.000 0.227 45 S C 1.867 176.450 174.600 -0.030 0.000 1.037 45 S CA 1.207 59.404 58.200 -0.005 0.000 1.024 45 S CB -1.469 61.713 63.200 -0.030 0.000 0.861 45 S HN 0.487 nan 8.310 nan 0.000 0.456 46 I N -0.043 120.447 120.570 -0.132 0.000 2.567 46 I HA -0.111 4.069 4.170 0.017 0.000 0.257 46 I C 0.964 176.916 176.117 -0.275 0.000 1.184 46 I CA 1.226 62.363 61.300 -0.273 0.000 1.451 46 I CB 0.025 37.741 38.000 -0.472 0.000 1.089 46 I HN 0.345 nan 8.210 nan 0.000 0.441 47 Y N -0.770 119.602 120.300 0.119 0.000 2.636 47 Y HA 0.225 4.784 4.550 0.016 0.000 0.260 47 Y C 1.618 177.665 175.900 0.245 0.000 1.177 47 Y CA -0.567 57.666 58.100 0.221 0.000 1.209 47 Y CB 0.320 38.952 38.460 0.286 0.000 1.166 47 Y HN 0.061 nan 8.280 nan 0.000 0.531 48 L N -0.274 121.095 121.223 0.243 0.000 2.072 48 L HA -0.167 4.183 4.340 0.017 0.000 0.205 48 L C 2.161 179.122 176.870 0.153 0.000 1.079 48 L CA 1.254 56.188 54.840 0.157 0.000 0.752 48 L CB -0.136 41.972 42.059 0.081 0.000 0.906 48 L HN 0.265 nan 8.230 nan 0.000 0.436 49 D N -0.035 120.464 120.400 0.164 0.000 2.097 49 D HA -0.248 4.402 4.640 0.017 0.000 0.197 49 D C 2.058 178.470 176.300 0.188 0.000 0.984 49 D CA 1.202 55.289 54.000 0.145 0.000 0.826 49 D CB -0.024 40.855 40.800 0.131 0.000 0.973 49 D HN 0.231 nan 8.370 nan 0.000 0.460 50 F N 1.227 121.258 119.950 0.134 0.000 2.095 50 F HA -0.190 4.347 4.527 0.016 0.000 0.298 50 F C 2.143 178.026 175.800 0.140 0.000 1.104 50 F CA 2.094 60.181 58.000 0.145 0.000 1.232 50 F CB -0.231 38.894 39.000 0.208 0.000 0.987 50 F HN -0.010 nan 8.300 nan 0.000 0.475 51 A N 0.404 123.258 122.820 0.056 0.000 1.933 51 A HA -0.205 4.126 4.320 0.017 0.000 0.218 51 A C 2.130 179.671 177.584 -0.071 0.000 1.175 51 A CA 1.774 53.791 52.037 -0.033 0.000 0.628 51 A CB -0.769 18.334 19.000 0.173 0.000 0.814 51 A HN 0.449 nan 8.150 nan 0.000 0.444 52 R N -0.001 120.490 120.500 -0.014 0.000 2.075 52 R HA -0.092 4.258 4.340 0.017 0.000 0.232 52 R C 2.190 178.471 176.300 -0.033 0.000 1.126 52 R CA 2.049 58.144 56.100 -0.008 0.000 0.963 52 R CB -0.654 29.659 30.300 0.023 0.000 0.858 52 R HN 0.679 nan 8.270 nan 0.000 0.435 53 Q N -0.234 119.534 119.800 -0.052 0.000 2.050 53 Q HA -0.125 4.225 4.340 0.017 0.000 0.202 53 Q C 1.753 177.696 176.000 -0.094 0.000 0.980 53 Q CA 1.623 57.395 55.803 -0.053 0.000 0.840 53 Q CB 0.002 28.724 28.738 -0.026 0.000 0.898 53 Q HN 0.145 nan 8.270 nan 0.000 0.424 54 K N 0.205 120.481 120.400 -0.208 0.000 2.137 54 K HA 0.073 4.404 4.320 0.017 0.000 0.202 54 K C 0.850 177.390 176.600 -0.099 0.000 1.052 54 K CA 0.294 56.461 56.287 -0.200 0.000 0.961 54 K CB -0.082 32.165 32.500 -0.423 0.000 0.741 54 K HN 0.178 nan 8.250 nan 0.000 0.452 55 L N 2.221 123.397 121.223 -0.078 0.000 2.439 55 L HA 0.021 4.371 4.340 0.017 0.000 0.269 55 L C 0.882 177.749 176.870 -0.006 0.000 1.179 55 L CA -0.112 54.720 54.840 -0.013 0.000 0.828 55 L CB 0.355 42.424 42.059 0.017 0.000 1.106 55 L HN 0.139 nan 8.230 nan 0.000 0.467 56 D N 1.178 121.582 120.400 0.005 0.000 2.382 56 D HA 0.017 4.667 4.640 0.017 0.000 0.240 56 D C 0.682 176.991 176.300 0.016 0.000 1.146 56 D CA 0.389 54.393 54.000 0.007 0.000 0.897 56 D CB 1.627 42.430 40.800 0.006 0.000 1.197 56 D HN 0.666 nan 8.370 nan 0.000 0.432 57 A N 4.049 126.879 122.820 0.017 0.000 1.978 57 A HA -0.222 4.108 4.320 0.017 0.000 0.220 57 A C 1.917 179.522 177.584 0.035 0.000 1.170 57 A CA 1.535 53.587 52.037 0.025 0.000 0.636 57 A CB -0.185 18.828 19.000 0.022 0.000 0.810 57 A HN 0.660 nan 8.150 nan 0.000 0.448 58 K N -0.456 119.962 120.400 0.030 0.000 2.148 58 K HA 0.097 4.427 4.320 0.017 0.000 0.204 58 K C 0.110 176.731 176.600 0.036 0.000 1.050 58 K CA 0.626 56.934 56.287 0.035 0.000 0.942 58 K CB -0.191 32.324 32.500 0.025 0.000 0.724 58 K HN 0.485 nan 8.250 nan 0.000 0.446 59 I N 1.963 122.551 120.570 0.030 0.000 2.352 59 I HA 0.078 4.258 4.170 0.017 0.000 0.290 59 I C 0.794 176.931 176.117 0.033 0.000 1.036 59 I CA -0.604 60.710 61.300 0.024 0.000 1.336 59 I CB 0.994 39.018 38.000 0.040 0.000 1.407 59 I HN 0.083 nan 8.210 nan 0.000 0.497 60 G N 5.468 114.286 108.800 0.031 0.000 2.572 60 G HA2 0.488 4.459 3.960 0.017 0.000 0.261 60 G HA3 0.488 4.459 3.960 0.017 0.000 0.261 60 G C -0.538 174.382 174.900 0.034 0.000 1.197 60 G CA -0.296 44.862 45.100 0.096 0.000 0.870 60 G HN 0.377 nan 8.290 nan 0.000 0.548 61 V N 0.184 120.154 119.914 0.094 0.000 2.604 61 V HA 0.745 4.875 4.120 0.017 0.000 0.305 61 V C 0.278 176.425 176.094 0.088 0.000 1.043 61 V CA -0.594 61.712 62.300 0.010 0.000 0.888 61 V CB 1.453 33.279 31.823 0.004 0.000 0.995 61 V HN 1.148 nan 8.190 nan 0.000 0.429 62 A N 3.142 125.952 122.820 -0.016 0.000 2.386 62 A HA 0.945 5.276 4.320 0.017 0.000 0.311 62 A C -0.044 177.532 177.584 -0.013 0.000 1.068 62 A CA -0.312 51.760 52.037 0.058 0.000 0.743 62 A CB 1.560 20.579 19.000 0.032 0.000 1.258 62 A HN 1.337 nan 8.150 nan 0.000 0.429 63 A N 0.744 123.585 122.820 0.036 0.000 2.351 63 A HA 0.466 4.796 4.320 0.017 0.000 0.257 63 A C 0.641 178.224 177.584 -0.002 0.000 1.087 63 A CA -0.159 51.884 52.037 0.010 0.000 0.798 63 A CB 0.220 19.236 19.000 0.027 0.000 1.033 63 A HN 0.908 nan 8.150 nan 0.000 0.488 64 Q N -0.388 119.399 119.800 -0.022 0.000 2.424 64 Q HA 0.053 4.403 4.340 0.017 0.000 0.204 64 Q C -0.203 175.787 176.000 -0.017 0.000 0.933 64 Q CA 0.664 56.446 55.803 -0.035 0.000 0.929 64 Q CB 0.186 28.890 28.738 -0.056 0.000 1.037 64 Q HN 0.779 nan 8.270 nan 0.000 0.511 65 N N -1.258 117.438 118.700 -0.007 0.000 3.171 65 N HA 0.228 4.979 4.740 0.017 0.000 0.239 65 N C -1.750 173.767 175.510 0.012 0.000 1.275 65 N CA -0.605 52.445 53.050 0.001 0.000 0.920 65 N CB 1.120 39.588 38.487 -0.031 0.000 1.554 65 N HN 0.136 nan 8.380 nan 0.000 0.504 66 C N -0.410 118.908 119.300 0.031 0.000 3.335 66 C HA 0.767 5.237 4.460 0.017 0.000 0.356 66 C C -1.091 173.960 174.990 0.102 0.000 1.570 66 C CA -0.809 58.242 59.018 0.056 0.000 1.271 66 C CB 0.360 28.134 27.740 0.057 0.000 1.873 66 C HN 0.711 nan 8.230 nan 0.000 0.439 67 Y N 1.225 121.484 120.300 -0.069 0.000 2.654 67 Y HA 0.587 5.147 4.550 0.016 0.000 0.328 67 Y C 1.530 177.344 175.900 -0.143 0.000 1.174 67 Y CA -0.635 57.377 58.100 -0.147 0.000 1.293 67 Y CB 1.332 39.647 38.460 -0.243 0.000 1.464 67 Y HN 0.842 nan 8.280 nan 0.000 0.559 68 K N 0.391 120.267 120.400 -0.874 0.000 2.374 68 K HA 0.362 4.692 4.320 0.017 0.000 0.196 68 K C -0.729 175.252 176.600 -1.033 0.000 1.023 68 K CA 0.416 56.253 56.287 -0.750 0.000 1.103 68 K CB -0.047 31.981 32.500 -0.786 0.000 0.848 68 K HN 0.250 nan 8.250 nan 0.000 0.528 69 V N -3.379 116.042 119.914 -0.822 0.000 3.102 69 V HA 0.396 4.526 4.120 0.017 0.000 0.312 69 V C -2.489 173.494 176.094 -0.185 0.000 1.135 69 V CA -2.203 59.677 62.300 -0.699 0.000 1.022 69 V CB 2.006 33.667 31.823 -0.271 0.000 1.056 69 V HN -0.238 nan 8.190 nan 0.000 0.436 70 P HA 0.045 nan 4.420 nan 0.000 0.217 70 P C -0.055 177.322 177.300 0.128 0.000 1.151 70 P CA 1.280 64.489 63.100 0.181 0.000 0.828 70 P CB 0.122 31.920 31.700 0.163 0.000 0.788 71 K N -1.897 118.580 120.400 0.129 0.000 2.548 71 K HA 0.649 4.979 4.320 0.017 0.000 0.282 71 K C -0.686 176.050 176.600 0.227 0.000 1.006 71 K CA -0.513 55.863 56.287 0.149 0.000 0.892 71 K CB 1.605 34.163 32.500 0.097 0.000 1.499 71 K HN 0.123 nan 8.250 nan 0.000 0.433 72 G N -0.689 108.238 108.800 0.211 0.000 2.369 72 G HA2 0.355 4.326 3.960 0.017 0.000 0.293 72 G HA3 0.355 4.326 3.960 0.017 0.000 0.293 72 G C -1.534 173.333 174.900 -0.055 0.000 1.301 72 G CA -0.369 44.829 45.100 0.164 0.000 0.913 72 G HN 0.808 nan 8.290 nan 0.000 0.540 73 A N 0.003 122.524 122.820 -0.498 0.000 3.037 73 A HA 0.670 5.000 4.320 0.017 0.000 0.272 73 A C -0.576 176.433 177.584 -0.958 0.000 1.723 73 A CA -0.016 51.676 52.037 -0.573 0.000 1.413 73 A CB -1.178 17.548 19.000 -0.458 0.000 1.112 73 A HN 1.034 nan 8.150 nan 0.000 0.606 74 F N 0.492 120.375 119.950 -0.111 0.000 2.646 74 F HA 0.191 4.728 4.527 0.017 0.000 0.336 74 F C 0.677 176.370 175.800 -0.177 0.000 1.437 74 F CA -0.593 57.282 58.000 -0.209 0.000 1.142 74 F CB 0.471 39.237 39.000 -0.391 0.000 1.530 74 F HN 0.166 nan 8.300 nan 0.000 0.591 75 T N 0.980 115.508 114.554 -0.044 0.000 2.891 75 T HA 0.312 4.672 4.350 0.017 0.000 0.296 75 T C 1.243 175.917 174.700 -0.044 0.000 1.025 75 T CA 1.803 63.877 62.100 -0.043 0.000 1.149 75 T CB 0.551 69.387 68.868 -0.054 0.000 1.007 75 T HN 1.007 nan 8.240 nan 0.000 0.528 76 G N 2.692 111.465 108.800 -0.044 0.000 2.241 76 G HA2 -0.188 3.782 3.960 0.017 0.000 0.244 76 G HA3 -0.188 3.782 3.960 0.017 0.000 0.244 76 G C 0.036 174.894 174.900 -0.070 0.000 0.998 76 G CA -0.214 44.851 45.100 -0.058 0.000 0.621 76 G HN 0.643 nan 8.290 nan 0.000 0.519 77 E N 0.514 120.672 120.200 -0.070 0.000 2.250 77 E HA 0.689 5.049 4.350 0.017 0.000 0.269 77 E C 0.585 177.173 176.600 -0.020 0.000 1.018 77 E CA -0.243 56.110 56.400 -0.079 0.000 0.873 77 E CB 1.887 31.472 29.700 -0.191 0.000 1.134 77 E HN 0.809 nan 8.360 nan 0.000 0.403 78 I N -2.343 118.229 120.570 0.004 0.000 2.892 78 I HA 0.563 4.743 4.170 0.017 0.000 0.306 78 I C -0.108 176.050 176.117 0.070 0.000 1.078 78 I CA -0.914 60.405 61.300 0.033 0.000 1.032 78 I CB 2.170 40.181 38.000 0.018 0.000 1.229 78 I HN 0.360 nan 8.210 nan 0.000 0.435 79 S N 1.820 117.568 115.700 0.080 0.000 2.621 79 S HA 0.628 5.108 4.470 0.017 0.000 0.302 79 S C -2.223 172.428 174.600 0.085 0.000 1.093 79 S CA -1.449 56.818 58.200 0.112 0.000 1.017 79 S CB 1.707 64.987 63.200 0.134 0.000 1.077 79 S HN 0.555 nan 8.310 nan 0.000 0.517 80 P HA -0.059 nan 4.420 nan 0.000 0.217 80 P C 1.492 178.790 177.300 -0.004 0.000 1.148 80 P CA 1.843 64.951 63.100 0.013 0.000 0.828 80 P CB -0.187 31.473 31.700 -0.066 0.000 0.783 81 A N -1.068 121.764 122.820 0.021 0.000 1.933 81 A HA -0.201 4.130 4.320 0.017 0.000 0.218 81 A C 2.119 179.714 177.584 0.017 0.000 1.175 81 A CA 1.853 53.898 52.037 0.013 0.000 0.628 81 A CB -1.320 17.703 19.000 0.039 0.000 0.814 81 A HN 0.145 nan 8.150 nan 0.000 0.444 82 M N -0.976 118.642 119.600 0.030 0.000 2.200 82 M HA 0.020 4.511 4.480 0.017 0.000 0.265 82 M C 1.999 178.312 176.300 0.022 0.000 1.066 82 M CA 1.243 56.559 55.300 0.027 0.000 1.127 82 M CB -0.433 32.187 32.600 0.033 0.000 1.379 82 M HN 0.336 nan 8.290 nan 0.000 0.420 83 I N 0.051 120.633 120.570 0.020 0.000 2.286 83 I HA -0.275 3.905 4.170 0.017 0.000 0.248 83 I C 2.623 178.745 176.117 0.009 0.000 1.115 83 I CA 1.222 62.532 61.300 0.018 0.000 1.392 83 I CB -0.412 37.599 38.000 0.018 0.000 1.065 83 I HN 0.254 nan 8.210 nan 0.000 0.418 84 K N 0.487 120.884 120.400 -0.006 0.000 2.155 84 K HA -0.223 4.108 4.320 0.017 0.000 0.203 84 K C 1.620 178.217 176.600 -0.004 0.000 1.052 84 K CA 1.643 57.920 56.287 -0.017 0.000 0.948 84 K CB -0.130 32.349 32.500 -0.035 0.000 0.728 84 K HN 0.231 nan 8.250 nan 0.000 0.448 85 D N 0.732 121.135 120.400 0.005 0.000 2.219 85 D HA -0.129 4.522 4.640 0.017 0.000 0.205 85 D C 1.565 177.876 176.300 0.017 0.000 0.970 85 D CA 0.816 54.823 54.000 0.010 0.000 0.851 85 D CB 0.098 40.906 40.800 0.014 0.000 0.943 85 D HN 0.330 nan 8.370 nan 0.000 0.488 86 I N -4.117 116.466 120.570 0.023 0.000 3.793 86 I HA 0.497 4.677 4.170 0.017 0.000 0.315 86 I C 1.514 177.649 176.117 0.030 0.000 1.275 86 I CA 0.428 61.747 61.300 0.032 0.000 1.214 86 I CB 0.417 38.443 38.000 0.043 0.000 1.018 86 I HN 0.030 nan 8.210 nan 0.000 0.439 87 G N 0.597 109.410 108.800 0.021 0.000 2.179 87 G HA2 -0.096 3.875 3.960 0.017 0.000 0.220 87 G HA3 -0.096 3.875 3.960 0.017 0.000 0.220 87 G C 0.388 175.303 174.900 0.026 0.000 0.990 87 G CA -0.192 44.920 45.100 0.020 0.000 0.646 87 G HN 0.912 nan 8.290 nan 0.000 0.517 88 A N -0.058 122.780 122.820 0.030 0.000 2.340 88 A HA 0.876 5.206 4.320 0.017 0.000 0.268 88 A C 1.170 178.772 177.584 0.029 0.000 1.100 88 A CA 0.833 52.900 52.037 0.049 0.000 0.803 88 A CB 1.196 20.229 19.000 0.054 0.000 1.043 88 A HN 1.742 nan 8.150 nan 0.000 0.488 89 A N 1.088 123.941 122.820 0.055 0.000 2.469 89 A HA 0.483 4.814 4.320 0.017 0.000 0.245 89 A C -0.201 177.229 177.584 -0.256 0.000 1.221 89 A CA -0.148 51.828 52.037 -0.101 0.000 0.946 89 A CB 0.107 19.028 19.000 -0.131 0.000 1.049 89 A HN 0.768 nan 8.150 nan 0.000 0.529 90 W N -2.774 118.529 121.300 0.005 0.000 2.975 90 W HA 0.628 5.298 4.660 0.017 0.000 0.342 90 W C -0.754 175.762 176.519 -0.005 0.000 1.168 90 W CA -0.711 56.642 57.345 0.013 0.000 1.141 90 W CB 1.750 31.243 29.460 0.054 0.000 1.445 90 W HN -0.008 nan 8.180 nan 0.000 0.560 91 V N 2.744 122.834 119.914 0.292 0.000 2.851 91 V HA 0.547 4.677 4.120 0.017 0.000 0.307 91 V C -1.305 174.881 176.094 0.154 0.000 1.129 91 V CA -1.029 61.365 62.300 0.156 0.000 0.932 91 V CB 1.743 33.613 31.823 0.079 0.000 1.024 91 V HN 0.466 nan 8.190 nan 0.000 0.426 92 I N 7.087 127.718 120.570 0.101 0.000 2.315 92 I HA 0.466 4.646 4.170 0.017 0.000 0.291 92 I C -0.432 175.734 176.117 0.080 0.000 1.006 92 I CA -0.081 61.276 61.300 0.094 0.000 1.265 92 I CB 1.145 39.193 38.000 0.080 0.000 1.387 92 I HN 0.400 nan 8.210 nan 0.000 0.475 93 L N 5.007 126.276 121.223 0.077 0.000 2.341 93 L HA 0.635 4.985 4.340 0.017 0.000 0.267 93 L C 0.961 177.871 176.870 0.066 0.000 1.009 93 L CA -0.698 54.178 54.840 0.060 0.000 0.819 93 L CB 1.866 43.943 42.059 0.031 0.000 1.323 93 L HN 0.814 nan 8.230 nan 0.000 0.425 94 G N -0.058 108.784 108.800 0.069 0.000 2.160 94 G HA2 -0.265 3.705 3.960 0.017 0.000 0.251 94 G HA3 -0.265 3.705 3.960 0.017 0.000 0.251 94 G C 0.332 175.279 174.900 0.079 0.000 1.008 94 G CA 0.087 45.224 45.100 0.063 0.000 0.724 94 G HN 0.774 nan 8.290 nan 0.000 0.514 95 H N 1.058 120.147 119.070 0.031 0.000 2.929 95 H HA 0.226 4.792 4.556 0.016 0.000 0.358 95 H C 2.130 177.485 175.328 0.044 0.000 1.111 95 H CA 1.203 57.269 56.048 0.028 0.000 1.409 95 H CB 0.953 30.737 29.762 0.036 0.000 1.373 95 H HN 0.393 nan 8.280 nan 0.000 0.610 96 S N 2.696 118.298 115.700 -0.164 0.000 2.399 96 S HA -0.162 4.318 4.470 0.017 0.000 0.231 96 S C 1.571 176.282 174.600 0.185 0.000 1.022 96 S CA 1.455 59.644 58.200 -0.018 0.000 0.983 96 S CB -0.094 63.016 63.200 -0.150 0.000 0.803 96 S HN 0.746 nan 8.310 nan 0.000 0.480 97 E N 0.939 121.374 120.200 0.392 0.000 2.150 97 E HA -0.006 4.355 4.350 0.017 0.000 0.193 97 E C 2.531 179.338 176.600 0.345 0.000 0.985 97 E CA 0.849 57.456 56.400 0.345 0.000 0.814 97 E CB -0.011 29.880 29.700 0.318 0.000 0.752 97 E HN 0.490 nan 8.360 nan 0.000 0.466 98 R N 0.375 121.082 120.500 0.346 0.000 2.119 98 R HA 0.029 4.379 4.340 0.017 0.000 0.222 98 R C 2.207 178.667 176.300 0.266 0.000 1.088 98 R CA 0.630 56.944 56.100 0.356 0.000 0.984 98 R CB -0.212 30.216 30.300 0.212 0.000 0.884 98 R HN 0.119 nan 8.270 nan 0.000 0.447 99 R N -0.360 120.258 120.500 0.197 0.000 2.075 99 R HA -0.147 4.203 4.340 0.017 0.000 0.232 99 R C 2.201 178.587 176.300 0.144 0.000 1.126 99 R CA 1.721 57.907 56.100 0.143 0.000 0.963 99 R CB -0.305 30.060 30.300 0.107 0.000 0.858 99 R HN 0.321 nan 8.270 nan 0.000 0.435 100 H N -0.086 119.014 119.070 0.051 0.000 2.300 100 H HA 0.051 4.622 4.556 0.025 0.000 0.312 100 H C 1.817 177.109 175.328 -0.061 0.000 1.057 100 H CA 1.381 57.430 56.048 0.001 0.000 1.380 100 H CB -0.186 29.574 29.762 -0.003 0.000 1.424 100 H HN -0.123 nan 8.280 nan 0.000 0.534 101 V N -0.057 119.669 119.914 -0.314 0.000 2.427 101 V HA -0.139 3.991 4.120 0.017 0.000 0.248 101 V C 1.089 176.738 176.094 -0.742 0.000 1.051 101 V CA 1.678 63.584 62.300 -0.657 0.000 1.048 101 V CB -0.540 30.849 31.823 -0.724 0.000 0.666 101 V HN 0.348 nan 8.190 nan 0.000 0.456 102 F N 0.090 120.014 119.950 -0.043 0.000 2.668 102 F HA 0.552 5.094 4.527 0.025 0.000 0.301 102 F C 1.652 177.449 175.800 -0.004 0.000 1.106 102 F CA 0.144 58.133 58.000 -0.018 0.000 1.289 102 F CB -0.144 38.859 39.000 0.004 0.000 1.006 102 F HN 0.178 nan 8.300 nan 0.000 0.535 103 G N 1.030 109.881 108.800 0.084 0.000 2.321 103 G HA2 -0.320 3.650 3.960 0.017 0.000 0.287 103 G HA3 -0.320 3.650 3.960 0.017 0.000 0.287 103 G C 0.076 175.030 174.900 0.089 0.000 1.018 103 G CA -0.043 45.096 45.100 0.066 0.000 0.855 103 G HN 0.462 nan 8.290 nan 0.000 0.507 104 E N 1.037 121.305 120.200 0.114 0.000 2.265 104 E HA 0.337 4.697 4.350 0.017 0.000 0.272 104 E C 1.067 177.707 176.600 0.066 0.000 1.067 104 E CA 0.405 56.861 56.400 0.094 0.000 0.900 104 E CB 0.592 30.354 29.700 0.103 0.000 1.017 104 E HN 0.572 nan 8.360 nan 0.000 0.431 105 S N 2.466 118.197 115.700 0.050 0.000 2.614 105 S HA 0.087 4.567 4.470 0.017 0.000 0.265 105 S C 0.767 175.383 174.600 0.025 0.000 1.303 105 S CA -0.799 57.423 58.200 0.036 0.000 1.000 105 S CB 1.281 64.500 63.200 0.031 0.000 0.935 105 S HN 0.448 nan 8.310 nan 0.000 0.551 106 D N 0.899 121.312 120.400 0.021 0.000 2.178 106 D HA -0.119 4.531 4.640 0.017 0.000 0.201 106 D C 1.652 177.954 176.300 0.005 0.000 0.980 106 D CA 1.428 55.436 54.000 0.012 0.000 0.842 106 D CB 0.011 40.819 40.800 0.013 0.000 0.948 106 D HN 0.727 nan 8.370 nan 0.000 0.472 107 E N 0.295 120.499 120.200 0.006 0.000 2.047 107 E HA -0.153 4.207 4.350 0.017 0.000 0.191 107 E C 2.101 178.687 176.600 -0.022 0.000 0.987 107 E CA 0.337 56.735 56.400 -0.004 0.000 0.799 107 E CB -0.025 29.676 29.700 0.002 0.000 0.752 107 E HN 0.070 nan 8.360 nan 0.000 0.449 108 L N 1.083 122.295 121.223 -0.018 0.000 2.017 108 L HA -0.156 4.195 4.340 0.017 0.000 0.208 108 L C 2.002 178.840 176.870 -0.054 0.000 1.073 108 L CA 1.557 56.371 54.840 -0.042 0.000 0.745 108 L CB -0.306 41.749 42.059 -0.007 0.000 0.894 108 L HN 0.135 nan 8.230 nan 0.000 0.432 109 I N -0.342 120.214 120.570 -0.023 0.000 2.208 109 I HA -0.245 3.935 4.170 0.017 0.000 0.245 109 I C 2.466 178.560 176.117 -0.039 0.000 1.097 109 I CA 1.429 62.716 61.300 -0.021 0.000 1.363 109 I CB -1.056 36.945 38.000 0.001 0.000 1.051 109 I HN 0.436 nan 8.210 nan 0.000 0.413 110 G N -0.218 108.560 108.800 -0.036 0.000 2.422 110 G HA2 -0.241 3.729 3.960 0.017 0.000 0.218 110 G HA3 -0.241 3.729 3.960 0.017 0.000 0.218 110 G C 1.572 176.437 174.900 -0.058 0.000 1.146 110 G CA 0.440 45.516 45.100 -0.041 0.000 0.769 110 G HN 0.408 nan 8.290 nan 0.000 0.547 111 Q N 0.066 119.820 119.800 -0.076 0.000 2.079 111 Q HA -0.019 4.332 4.340 0.017 0.000 0.200 111 Q C 2.589 178.521 176.000 -0.113 0.000 0.974 111 Q CA 1.192 56.931 55.803 -0.106 0.000 0.840 111 Q CB -0.110 28.534 28.738 -0.157 0.000 0.898 111 Q HN 0.403 nan 8.270 nan 0.000 0.430 112 K N 0.026 120.352 120.400 -0.124 0.000 2.097 112 K HA -0.120 4.211 4.320 0.017 0.000 0.206 112 K C 2.081 178.656 176.600 -0.042 0.000 1.049 112 K CA 1.225 57.456 56.287 -0.093 0.000 0.933 112 K CB -0.085 32.366 32.500 -0.081 0.000 0.717 112 K HN 0.020 nan 8.250 nan 0.000 0.442 113 V N 1.360 121.240 119.914 -0.057 0.000 2.307 113 V HA -0.256 3.874 4.120 0.017 0.000 0.245 113 V C 2.352 178.394 176.094 -0.087 0.000 1.045 113 V CA 2.046 64.302 62.300 -0.074 0.000 1.024 113 V CB -0.615 31.152 31.823 -0.092 0.000 0.651 113 V HN 0.367 nan 8.190 nan 0.000 0.449 114 A N -0.634 122.143 122.820 -0.071 0.000 1.908 114 A HA -0.317 4.013 4.320 0.017 0.000 0.218 114 A C 2.113 179.673 177.584 -0.040 0.000 1.181 114 A CA 2.493 54.491 52.037 -0.065 0.000 0.627 114 A CB -0.818 18.155 19.000 -0.046 0.000 0.818 114 A HN 0.743 nan 8.150 nan 0.000 0.445 115 H N -0.327 118.675 119.070 -0.113 0.000 2.333 115 H HA 0.154 4.720 4.556 0.017 0.000 0.302 115 H C 2.223 177.494 175.328 -0.096 0.000 1.075 115 H CA 1.737 57.721 56.048 -0.106 0.000 1.348 115 H CB -0.349 29.336 29.762 -0.129 0.000 1.393 115 H HN 0.369 nan 8.280 nan 0.000 0.509 116 A N 0.727 123.482 122.820 -0.108 0.000 1.917 116 A HA -0.162 4.169 4.320 0.017 0.000 0.219 116 A C 2.536 180.006 177.584 -0.190 0.000 1.182 116 A CA 1.813 53.760 52.037 -0.150 0.000 0.633 116 A CB -0.998 17.960 19.000 -0.070 0.000 0.819 116 A HN 0.488 nan 8.150 nan 0.000 0.448 117 L N -1.154 119.968 121.223 -0.169 0.000 2.072 117 L HA -0.137 4.213 4.340 0.017 0.000 0.205 117 L C 3.072 179.838 176.870 -0.174 0.000 1.079 117 L CA 0.942 55.677 54.840 -0.175 0.000 0.752 117 L CB -0.496 41.459 42.059 -0.173 0.000 0.906 117 L HN 0.441 nan 8.230 nan 0.000 0.436 118 A N -0.603 122.111 122.820 -0.176 0.000 2.019 118 A HA -0.155 4.175 4.320 0.017 0.000 0.219 118 A C 2.035 179.503 177.584 -0.193 0.000 1.164 118 A CA 1.258 53.198 52.037 -0.161 0.000 0.644 118 A CB -0.232 18.689 19.000 -0.132 0.000 0.805 118 A HN 0.340 nan 8.150 nan 0.000 0.449 119 E N -1.464 118.572 120.200 -0.273 0.000 2.478 119 E HA 0.164 4.524 4.350 0.017 0.000 0.194 119 E C 1.226 177.721 176.600 -0.175 0.000 1.045 119 E CA 0.711 56.962 56.400 -0.247 0.000 0.868 119 E CB 0.087 29.581 29.700 -0.343 0.000 0.885 119 E HN 0.788 nan 8.360 nan 0.000 0.505 120 G N 1.042 109.738 108.800 -0.173 0.000 2.179 120 G HA2 -0.232 3.738 3.960 0.017 0.000 0.220 120 G HA3 -0.232 3.738 3.960 0.017 0.000 0.220 120 G C 0.306 175.090 174.900 -0.195 0.000 0.990 120 G CA -0.052 44.952 45.100 -0.160 0.000 0.646 120 G HN 0.174 nan 8.290 nan 0.000 0.517 121 L N 0.839 121.940 121.223 -0.203 0.000 2.453 121 L HA 0.595 4.945 4.340 0.017 0.000 0.261 121 L C 1.458 178.128 176.870 -0.333 0.000 1.179 121 L CA -0.044 54.653 54.840 -0.238 0.000 0.813 121 L CB 0.735 42.702 42.059 -0.153 0.000 1.110 121 L HN 0.213 nan 8.230 nan 0.000 0.466 122 G N 0.571 109.043 108.800 -0.546 0.000 2.451 122 G HA2 0.524 4.494 3.960 0.017 0.000 0.303 122 G HA3 0.524 4.494 3.960 0.017 0.000 0.303 122 G C -1.027 173.771 174.900 -0.170 0.000 1.166 122 G CA -0.311 44.331 45.100 -0.765 0.000 0.884 122 G HN 0.314 nan 8.290 nan 0.000 0.514 123 V N 1.616 121.565 119.914 0.057 0.000 2.577 123 V HA 0.326 4.457 4.120 0.017 0.000 0.303 123 V C -0.276 175.984 176.094 0.278 0.000 1.042 123 V CA -0.515 61.891 62.300 0.177 0.000 0.872 123 V CB 1.802 33.630 31.823 0.008 0.000 0.998 123 V HN 0.646 nan 8.190 nan 0.000 0.423 124 I N 4.501 125.215 120.570 0.239 0.000 2.282 124 I HA 0.528 4.708 4.170 0.017 0.000 0.290 124 I C 0.740 176.895 176.117 0.064 0.000 1.090 124 I CA -0.149 61.207 61.300 0.092 0.000 1.231 124 I CB 1.060 39.090 38.000 0.049 0.000 1.434 124 I HN 0.684 nan 8.210 nan 0.000 0.487 125 A N 5.909 128.753 122.820 0.040 0.000 2.366 125 A HA 0.533 4.863 4.320 0.017 0.000 0.272 125 A C -0.272 177.323 177.584 0.019 0.000 1.135 125 A CA -0.280 51.773 52.037 0.025 0.000 0.804 125 A CB 0.264 19.268 19.000 0.008 0.000 1.064 125 A HN 0.762 nan 8.150 nan 0.000 0.499 126 C N 3.607 122.913 119.300 0.010 0.000 2.382 126 C HA 0.792 5.262 4.460 0.017 0.000 0.327 126 C C 0.329 175.304 174.990 -0.025 0.000 1.250 126 C CA -0.582 58.421 59.018 -0.025 0.000 1.707 126 C CB -0.040 27.657 27.740 -0.072 0.000 2.272 126 C HN 0.784 nan 8.230 nan 0.000 0.506 127 I N 0.199 120.758 120.570 -0.018 0.000 3.264 127 I HA 1.022 5.202 4.170 0.017 0.000 0.315 127 I C -0.269 175.859 176.117 0.017 0.000 1.154 127 I CA -0.541 60.766 61.300 0.012 0.000 0.962 127 I CB 2.092 40.116 38.000 0.039 0.000 1.265 127 I HN 0.870 nan 8.210 nan 0.000 0.463 128 G N 2.240 111.079 108.800 0.065 0.000 2.368 128 G HA2 0.263 4.233 3.960 0.017 0.000 0.301 128 G HA3 0.263 4.233 3.960 0.017 0.000 0.301 128 G C -1.751 173.206 174.900 0.095 0.000 1.640 128 G CA -0.643 44.502 45.100 0.074 0.000 0.941 128 G HN 1.049 nan 8.290 nan 0.000 0.695 129 E N 1.389 121.705 120.200 0.194 0.000 2.248 129 E HA 0.621 4.981 4.350 0.017 0.000 0.272 129 E C -0.293 176.414 176.600 0.179 0.000 1.008 129 E CA -0.479 56.003 56.400 0.137 0.000 0.856 129 E CB 2.084 31.836 29.700 0.087 0.000 1.120 129 E HN 0.406 nan 8.360 nan 0.000 0.397 130 K N 0.821 121.282 120.400 0.101 0.000 2.179 130 K HA 0.168 4.498 4.320 0.017 0.000 0.238 130 K C 1.048 177.727 176.600 0.131 0.000 1.033 130 K CA -0.620 55.725 56.287 0.096 0.000 0.926 130 K CB 0.433 32.952 32.500 0.031 0.000 1.151 130 K HN 0.340 nan 8.250 nan 0.000 0.492 131 L N 1.892 123.187 121.223 0.121 0.000 1.970 131 L HA -0.229 4.121 4.340 0.017 0.000 0.212 131 L C 1.804 178.696 176.870 0.037 0.000 1.071 131 L CA 2.121 57.034 54.840 0.121 0.000 0.751 131 L CB -0.643 41.471 42.059 0.091 0.000 0.889 131 L HN 0.889 nan 8.230 nan 0.000 0.432 132 D N -1.241 119.171 120.400 0.020 0.000 2.218 132 D HA -0.248 4.402 4.640 0.017 0.000 0.204 132 D C 1.693 177.978 176.300 -0.025 0.000 0.976 132 D CA 1.617 55.615 54.000 -0.003 0.000 0.853 132 D CB -0.329 40.473 40.800 0.003 0.000 0.939 132 D HN 0.622 nan 8.370 nan 0.000 0.481 133 E N 0.028 120.215 120.200 -0.023 0.000 2.046 133 E HA -0.139 4.221 4.350 0.017 0.000 0.190 133 E C 2.252 178.791 176.600 -0.102 0.000 0.982 133 E CA 0.902 57.273 56.400 -0.048 0.000 0.800 133 E CB -0.027 29.657 29.700 -0.027 0.000 0.756 133 E HN 0.165 nan 8.360 nan 0.000 0.449 134 R N 1.721 122.138 120.500 -0.139 0.000 2.092 134 R HA -0.126 4.225 4.340 0.017 0.000 0.231 134 R C 1.709 177.856 176.300 -0.255 0.000 1.119 134 R CA 1.679 57.600 56.100 -0.297 0.000 0.970 134 R CB -0.164 29.791 30.300 -0.575 0.000 0.864 134 R HN 0.103 nan 8.270 nan 0.000 0.440 135 E N -0.358 119.744 120.200 -0.164 0.000 2.150 135 E HA -0.065 4.295 4.350 0.017 0.000 0.193 135 E C 1.705 178.243 176.600 -0.104 0.000 0.985 135 E CA 1.005 57.330 56.400 -0.126 0.000 0.814 135 E CB -0.050 29.607 29.700 -0.071 0.000 0.752 135 E HN 0.544 nan 8.360 nan 0.000 0.466 136 A N 0.087 122.853 122.820 -0.091 0.000 2.119 136 A HA 0.109 4.439 4.320 0.017 0.000 0.217 136 A C 1.755 179.286 177.584 -0.088 0.000 1.153 136 A CA 1.040 53.032 52.037 -0.074 0.000 0.692 136 A CB -0.342 18.624 19.000 -0.057 0.000 0.799 136 A HN 0.353 nan 8.150 nan 0.000 0.458 137 G N -0.388 108.339 108.800 -0.122 0.000 2.137 137 G HA2 -0.243 3.728 3.960 0.017 0.000 0.237 137 G HA3 -0.243 3.728 3.960 0.017 0.000 0.237 137 G C 0.448 175.270 174.900 -0.129 0.000 1.002 137 G CA 0.340 45.361 45.100 -0.131 0.000 0.702 137 G HN 1.374 nan 8.290 nan 0.000 0.515 138 I N -2.829 117.664 120.570 -0.129 0.000 3.805 138 I HA 0.437 4.617 4.170 0.017 0.000 0.337 138 I C 1.503 177.518 176.117 -0.169 0.000 1.539 138 I CA 0.224 61.446 61.300 -0.129 0.000 1.176 138 I CB 0.047 37.994 38.000 -0.088 0.000 1.248 138 I HN -0.100 nan 8.210 nan 0.000 0.437 139 T N 1.166 115.597 114.554 -0.205 0.000 2.652 139 T HA -0.170 4.190 4.350 0.017 0.000 0.267 139 T C 1.642 176.144 174.700 -0.330 0.000 1.039 139 T CA 2.309 64.273 62.100 -0.225 0.000 1.153 139 T CB -0.134 68.587 68.868 -0.244 0.000 0.863 139 T HN 0.579 nan 8.240 nan 0.000 0.428 140 E N 0.531 120.458 120.200 -0.456 0.000 2.051 140 E HA -0.137 4.223 4.350 0.017 0.000 0.192 140 E C 2.374 178.432 176.600 -0.904 0.000 0.991 140 E CA 0.784 56.626 56.400 -0.931 0.000 0.799 140 E CB -0.102 29.123 29.700 -0.793 0.000 0.748 140 E HN 0.247 nan 8.360 nan 0.000 0.449 141 K N 1.119 121.278 120.400 -0.402 0.000 2.147 141 K HA -0.133 4.197 4.320 0.017 0.000 0.205 141 K C 1.949 178.472 176.600 -0.128 0.000 1.049 141 K CA 0.893 57.075 56.287 -0.175 0.000 0.936 141 K CB 0.089 32.539 32.500 -0.083 0.000 0.722 141 K HN 0.026 nan 8.250 nan 0.000 0.446 142 V N 0.904 120.721 119.914 -0.161 0.000 2.331 142 V HA -0.168 3.962 4.120 0.017 0.000 0.242 142 V C 2.389 178.431 176.094 -0.086 0.000 1.034 142 V CA 1.451 63.699 62.300 -0.088 0.000 1.027 142 V CB -0.109 31.678 31.823 -0.060 0.000 0.667 142 V HN 0.277 nan 8.190 nan 0.000 0.457 143 V N -2.473 117.357 119.914 -0.140 0.000 2.626 143 V HA -0.168 3.962 4.120 0.017 0.000 0.252 143 V C 2.187 178.232 176.094 -0.082 0.000 1.067 143 V CA 1.735 63.979 62.300 -0.094 0.000 1.081 143 V CB -1.130 30.637 31.823 -0.092 0.000 0.686 143 V HN 0.459 nan 8.190 nan 0.000 0.468 144 F N 0.641 120.408 119.950 -0.305 0.000 2.206 144 F HA -0.012 4.528 4.527 0.023 0.000 0.298 144 F C 2.725 178.293 175.800 -0.386 0.000 1.090 144 F CA 1.382 59.061 58.000 -0.535 0.000 1.323 144 F CB -0.062 38.772 39.000 -0.277 0.000 1.028 144 F HN 0.210 nan 8.300 nan 0.000 0.492 145 E N 0.561 120.766 120.200 0.009 0.000 2.077 145 E HA -0.254 4.106 4.350 0.017 0.000 0.193 145 E C 2.062 178.637 176.600 -0.041 0.000 0.989 145 E CA 1.323 57.727 56.400 0.007 0.000 0.800 145 E CB -0.001 29.710 29.700 0.017 0.000 0.746 145 E HN 0.511 nan 8.360 nan 0.000 0.452 146 Q N -0.744 119.017 119.800 -0.066 0.000 2.123 146 Q HA -0.076 4.274 4.340 0.017 0.000 0.199 146 Q C 2.150 178.085 176.000 -0.109 0.000 0.966 146 Q CA 1.598 57.365 55.803 -0.060 0.000 0.845 146 Q CB 0.141 28.857 28.738 -0.036 0.000 0.907 146 Q HN 0.188 nan 8.270 nan 0.000 0.439 147 T N 0.999 115.410 114.554 -0.238 0.000 2.821 147 T HA -0.123 4.238 4.350 0.017 0.000 0.267 147 T C 1.655 176.144 174.700 -0.351 0.000 1.046 147 T CA 0.948 62.825 62.100 -0.370 0.000 1.139 147 T CB -0.029 68.387 68.868 -0.753 0.000 0.871 147 T HN 0.164 nan 8.240 nan 0.000 0.454 148 K N 0.957 121.157 120.400 -0.333 0.000 2.097 148 K HA 0.045 4.375 4.320 0.017 0.000 0.205 148 K C 2.465 179.122 176.600 0.093 0.000 1.050 148 K CA 1.070 57.388 56.287 0.052 0.000 0.938 148 K CB -0.238 32.382 32.500 0.200 0.000 0.718 148 K HN 0.289 nan 8.250 nan 0.000 0.442 149 A N 0.955 123.790 122.820 0.025 0.000 2.015 149 A HA -0.087 4.244 4.320 0.017 0.000 0.219 149 A C 1.972 179.565 177.584 0.016 0.000 1.163 149 A CA 1.025 53.078 52.037 0.027 0.000 0.646 149 A CB -0.306 18.700 19.000 0.010 0.000 0.806 149 A HN 0.272 nan 8.150 nan 0.000 0.448 150 I N -0.654 119.920 120.570 0.007 0.000 2.235 150 I HA -0.147 4.033 4.170 0.017 0.000 0.241 150 I C 2.901 179.015 176.117 -0.004 0.000 1.085 150 I CA 0.967 62.258 61.300 -0.015 0.000 1.378 150 I CB -0.264 37.729 38.000 -0.012 0.000 1.076 150 I HN 0.291 nan 8.210 nan 0.000 0.415 151 A N 0.216 123.124 122.820 0.146 0.000 2.019 151 A HA -0.218 4.112 4.320 0.017 0.000 0.219 151 A C 1.839 179.552 177.584 0.215 0.000 1.164 151 A CA 1.806 54.040 52.037 0.327 0.000 0.644 151 A CB -0.562 18.881 19.000 0.738 0.000 0.805 151 A HN 0.351 nan 8.150 nan 0.000 0.449 152 D N 0.277 120.774 120.400 0.162 0.000 2.263 152 D HA -0.081 4.569 4.640 0.017 0.000 0.208 152 D C 0.841 177.164 176.300 0.039 0.000 0.971 152 D CA 0.831 54.897 54.000 0.110 0.000 0.867 152 D CB -0.213 40.644 40.800 0.094 0.000 0.929 152 D HN 0.468 nan 8.370 nan 0.000 0.492 153 N N 0.033 118.727 118.700 -0.009 0.000 2.214 153 N HA 0.045 4.795 4.740 0.017 0.000 0.214 153 N C -0.555 174.870 175.510 -0.141 0.000 1.132 153 N CA 0.053 53.066 53.050 -0.061 0.000 0.856 153 N CB 2.129 40.578 38.487 -0.063 0.000 1.020 153 N HN -0.045 nan 8.380 nan 0.000 0.509 154 V N 1.549 121.345 119.914 -0.198 0.000 2.350 154 V HA 0.216 4.346 4.120 0.017 0.000 0.285 154 V C 0.903 176.855 176.094 -0.237 0.000 1.014 154 V CA -0.494 61.567 62.300 -0.398 0.000 0.831 154 V CB 1.903 33.123 31.823 -1.006 0.000 1.000 154 V HN -0.003 nan 8.190 nan 0.000 0.433 155 K N 1.679 121.981 120.400 -0.163 0.000 2.128 155 K HA 0.107 4.438 4.320 0.017 0.000 0.202 155 K C 0.260 176.846 176.600 -0.024 0.000 1.050 155 K CA 0.484 56.740 56.287 -0.052 0.000 0.966 155 K CB 0.320 32.795 32.500 -0.041 0.000 0.759 155 K HN 0.556 nan 8.250 nan 0.000 0.454 156 D N -1.038 119.302 120.400 -0.099 0.000 2.481 156 D HA 0.104 4.754 4.640 0.017 0.000 0.246 156 D C -0.574 175.676 176.300 -0.082 0.000 1.109 156 D CA -0.600 53.383 54.000 -0.028 0.000 0.845 156 D CB 0.618 41.397 40.800 -0.035 0.000 1.160 156 D HN 0.010 nan 8.370 nan 0.000 0.534 157 W N 1.992 123.294 121.300 0.003 0.000 3.139 157 W HA -0.008 4.661 4.660 0.015 0.000 0.260 157 W C 2.353 178.876 176.519 0.007 0.000 1.312 157 W CA 0.326 57.678 57.345 0.011 0.000 1.606 157 W CB 0.195 29.670 29.460 0.025 0.000 1.118 157 W HN 0.482 nan 8.180 nan 0.000 0.675 158 S N -0.138 115.667 115.700 0.175 0.000 2.447 158 S HA -0.102 4.378 4.470 0.017 0.000 0.233 158 S C 1.490 176.128 174.600 0.065 0.000 1.006 158 S CA 0.870 59.139 58.200 0.116 0.000 0.957 158 S CB -0.141 63.102 63.200 0.072 0.000 0.773 158 S HN 0.130 nan 8.310 nan 0.000 0.507 159 K N 1.044 121.441 120.400 -0.005 0.000 2.399 159 K HA 0.375 4.706 4.320 0.017 0.000 0.204 159 K C -0.696 175.864 176.600 -0.067 0.000 1.023 159 K CA 0.000 56.221 56.287 -0.110 0.000 1.127 159 K CB 1.071 33.444 32.500 -0.211 0.000 0.856 159 K HN 0.282 nan 8.250 nan 0.000 0.514 160 V N 1.235 121.180 119.914 0.052 0.000 2.628 160 V HA 0.405 4.535 4.120 0.017 0.000 0.306 160 V C -0.269 175.925 176.094 0.166 0.000 1.045 160 V CA -0.941 61.408 62.300 0.082 0.000 0.905 160 V CB 2.376 34.150 31.823 -0.083 0.000 0.997 160 V HN -0.240 nan 8.190 nan 0.000 0.436 161 V N 5.212 125.183 119.914 0.096 0.000 2.525 161 V HA 0.445 4.575 4.120 0.017 0.000 0.299 161 V C -0.300 175.790 176.094 -0.007 0.000 1.034 161 V CA -0.469 61.795 62.300 -0.059 0.000 0.863 161 V CB 1.821 33.354 31.823 -0.483 0.000 0.999 161 V HN 0.647 nan 8.190 nan 0.000 0.423 162 L N 3.911 125.162 121.223 0.046 0.000 2.371 162 L HA 0.761 5.111 4.340 0.017 0.000 0.272 162 L C 0.439 177.306 176.870 -0.004 0.000 1.124 162 L CA -0.181 54.687 54.840 0.048 0.000 0.816 162 L CB 1.466 43.569 42.059 0.074 0.000 1.129 162 L HN 0.776 nan 8.230 nan 0.000 0.448 163 A N 3.351 126.175 122.820 0.007 0.000 2.340 163 A HA 0.378 4.708 4.320 0.017 0.000 0.297 163 A C -1.355 176.247 177.584 0.029 0.000 1.195 163 A CA -0.413 51.632 52.037 0.013 0.000 0.769 163 A CB 0.617 19.616 19.000 -0.002 0.000 1.163 163 A HN 0.544 nan 8.150 nan 0.000 0.472 164 Y N 1.852 122.101 120.300 -0.086 0.000 2.365 164 Y HA 0.440 5.000 4.550 0.017 0.000 0.340 164 Y C 0.076 175.928 175.900 -0.079 0.000 1.016 164 Y CA -0.188 57.873 58.100 -0.065 0.000 1.196 164 Y CB 0.756 39.185 38.460 -0.051 0.000 1.167 164 Y HN 0.674 nan 8.280 nan 0.000 0.509 165 E N 8.828 128.591 120.200 -0.729 0.000 2.102 165 E HA 0.245 4.606 4.350 0.017 0.000 0.263 165 E C -2.540 173.491 176.600 -0.949 0.000 0.894 165 E CA -2.430 53.530 56.400 -0.734 0.000 0.746 165 E CB 1.100 30.512 29.700 -0.480 0.000 1.129 165 E HN 0.433 nan 8.360 nan 0.000 0.416 166 P HA 0.008 nan 4.420 nan 0.000 0.260 166 P C 0.720 177.592 177.300 -0.714 0.000 1.651 166 P CA 0.058 62.718 63.100 -0.734 0.000 1.139 166 P CB 0.545 31.851 31.700 -0.656 0.000 1.756 167 V N 3.086 122.787 119.914 -0.355 0.000 2.515 167 V HA -0.162 3.968 4.120 0.017 0.000 0.250 167 V C 2.280 178.277 176.094 -0.162 0.000 1.058 167 V CA 1.438 63.600 62.300 -0.231 0.000 1.064 167 V CB -1.339 30.413 31.823 -0.118 0.000 0.675 167 V HN 0.553 nan 8.190 nan 0.000 0.461 168 W N 1.246 122.497 121.300 -0.083 0.000 2.359 168 W HA -0.076 4.576 4.660 -0.013 0.000 0.275 168 W C 1.714 178.211 176.519 -0.038 0.000 1.217 168 W CA 1.126 58.438 57.345 -0.055 0.000 1.196 168 W CB -0.921 28.515 29.460 -0.041 0.000 1.129 168 W HN 0.337 nan 8.180 nan 0.000 0.566 169 A N 0.739 123.202 122.820 -0.595 0.000 2.387 169 A HA 0.283 4.613 4.320 0.017 0.000 0.234 169 A C 0.559 177.993 177.584 -0.251 0.000 1.253 169 A CA -0.195 51.564 52.037 -0.465 0.000 0.894 169 A CB -0.367 18.130 19.000 -0.839 0.000 0.963 169 A HN 0.078 nan 8.150 nan 0.000 0.508 170 I N 0.494 120.932 120.570 -0.219 0.000 2.312 170 I HA 0.374 4.555 4.170 0.017 0.000 0.291 170 I C 1.466 177.534 176.117 -0.082 0.000 1.031 170 I CA 0.969 62.184 61.300 -0.142 0.000 1.293 170 I CB -0.168 37.740 38.000 -0.153 0.000 1.403 170 I HN 0.417 nan 8.210 nan 0.000 0.484 171 G N 4.915 113.688 108.800 -0.046 0.000 2.220 171 G HA2 -0.292 3.678 3.960 0.017 0.000 0.269 171 G HA3 -0.292 3.678 3.960 0.017 0.000 0.269 171 G C 0.472 175.373 174.900 0.002 0.000 0.977 171 G CA 0.779 45.867 45.100 -0.020 0.000 0.634 171 G HN 0.764 nan 8.290 nan 0.000 0.539 172 T N -2.846 111.716 114.554 0.014 0.000 2.884 172 T HA 0.613 4.973 4.350 0.017 0.000 0.277 172 T C 1.655 176.409 174.700 0.090 0.000 0.976 172 T CA 0.479 62.609 62.100 0.050 0.000 0.956 172 T CB 1.569 70.475 68.868 0.063 0.000 1.113 172 T HN 1.100 nan 8.240 nan 0.000 0.554 173 G N -0.395 108.479 108.800 0.124 0.000 2.679 173 G HA2 0.150 4.120 3.960 0.017 0.000 0.212 173 G HA3 0.150 4.120 3.960 0.017 0.000 0.212 173 G C 0.397 175.508 174.900 0.351 0.000 1.137 173 G CA 0.006 45.220 45.100 0.189 0.000 0.787 173 G HN 0.497 nan 8.290 nan 0.000 0.534 174 L N 0.344 121.738 121.223 0.285 0.000 2.439 174 L HA 0.632 4.983 4.340 0.017 0.000 0.261 174 L C -0.262 176.804 176.870 0.328 0.000 1.153 174 L CA -1.682 53.334 54.840 0.293 0.000 0.808 174 L CB 0.871 43.064 42.059 0.224 0.000 1.126 174 L HN 0.427 nan 8.230 nan 0.000 0.460 175 W N 2.203 123.558 121.300 0.092 0.000 3.033 175 W HA 0.821 5.490 4.660 0.015 0.000 0.336 175 W C -1.293 175.261 176.519 0.057 0.000 1.173 175 W CA -1.226 56.115 57.345 -0.008 0.000 1.185 175 W CB 1.004 30.483 29.460 0.032 0.000 1.425 175 W HN 0.771 nan 8.180 nan 0.000 0.536 176 A N 2.299 125.149 122.820 0.050 0.000 2.292 176 A HA 0.746 5.077 4.320 0.017 0.000 0.319 176 A C 0.105 177.839 177.584 0.250 0.000 1.206 176 A CA -0.305 51.821 52.037 0.149 0.000 0.835 176 A CB 0.598 19.644 19.000 0.077 0.000 1.164 176 A HN 0.823 nan 8.150 nan 0.000 0.505 177 T N 0.174 114.870 114.554 0.237 0.000 2.934 177 T HA 0.531 4.891 4.350 0.017 0.000 0.283 177 T C -2.041 172.712 174.700 0.087 0.000 1.005 177 T CA -1.766 60.444 62.100 0.184 0.000 1.041 177 T CB 1.211 70.185 68.868 0.178 0.000 1.042 177 T HN 0.248 nan 8.240 nan 0.000 0.505 178 P HA -0.103 nan 4.420 nan 0.000 0.217 178 P C 1.375 178.664 177.300 -0.019 0.000 1.148 178 P CA 1.037 64.108 63.100 -0.048 0.000 0.828 178 P CB 0.060 31.748 31.700 -0.019 0.000 0.783 179 Q N -0.745 119.072 119.800 0.028 0.000 2.123 179 Q HA -0.111 4.239 4.340 0.017 0.000 0.199 179 Q C 2.280 178.308 176.000 0.045 0.000 0.966 179 Q CA 1.411 57.233 55.803 0.032 0.000 0.845 179 Q CB -0.761 28.000 28.738 0.039 0.000 0.907 179 Q HN 0.402 nan 8.270 nan 0.000 0.439 180 Q N -0.472 119.379 119.800 0.084 0.000 2.119 180 Q HA -0.032 4.318 4.340 0.017 0.000 0.201 180 Q C 2.008 178.119 176.000 0.185 0.000 0.972 180 Q CA 1.158 57.039 55.803 0.131 0.000 0.847 180 Q CB -0.157 28.711 28.738 0.216 0.000 0.903 180 Q HN 0.416 nan 8.270 nan 0.000 0.433 181 A N 0.874 123.795 122.820 0.168 0.000 1.898 181 A HA -0.253 4.078 4.320 0.017 0.000 0.216 181 A C 2.050 179.686 177.584 0.087 0.000 1.181 181 A CA 1.641 53.792 52.037 0.189 0.000 0.620 181 A CB -0.508 18.389 19.000 -0.171 0.000 0.819 181 A HN 0.259 nan 8.150 nan 0.000 0.442 182 Q N 0.650 120.444 119.800 -0.010 0.000 2.124 182 Q HA -0.210 4.140 4.340 0.017 0.000 0.202 182 Q C 1.936 177.972 176.000 0.060 0.000 0.977 182 Q CA 2.334 58.136 55.803 -0.000 0.000 0.850 182 Q CB -0.443 28.294 28.738 -0.002 0.000 0.901 182 Q HN 0.794 nan 8.270 nan 0.000 0.429 183 E N -0.816 119.413 120.200 0.048 0.000 2.150 183 E HA -0.118 4.242 4.350 0.017 0.000 0.193 183 E C 1.646 178.257 176.600 0.018 0.000 0.985 183 E CA 1.437 57.853 56.400 0.028 0.000 0.814 183 E CB 0.031 29.735 29.700 0.006 0.000 0.752 183 E HN 0.310 nan 8.360 nan 0.000 0.466 184 V N 1.380 121.295 119.914 0.001 0.000 2.346 184 V HA -0.177 3.953 4.120 0.017 0.000 0.244 184 V C 2.363 178.419 176.094 -0.064 0.000 1.037 184 V CA 1.779 63.995 62.300 -0.140 0.000 1.029 184 V CB -0.823 30.701 31.823 -0.497 0.000 0.663 184 V HN 0.402 nan 8.190 nan 0.000 0.454 185 H N -0.082 118.938 119.070 -0.083 0.000 2.387 185 H HA -0.207 4.359 4.556 0.016 0.000 0.299 185 H C 2.434 177.778 175.328 0.027 0.000 1.099 185 H CA 1.934 57.982 56.048 0.000 0.000 1.315 185 H CB 0.269 30.067 29.762 0.060 0.000 1.380 185 H HN 0.545 nan 8.280 nan 0.000 0.513 186 E N 1.309 121.599 120.200 0.151 0.000 2.106 186 E HA -0.143 4.218 4.350 0.017 0.000 0.192 186 E C 1.952 178.606 176.600 0.091 0.000 0.984 186 E CA 0.852 57.310 56.400 0.097 0.000 0.806 186 E CB 0.201 29.936 29.700 0.058 0.000 0.750 186 E HN 0.267 nan 8.360 nan 0.000 0.458 187 K N -0.071 120.394 120.400 0.107 0.000 2.217 187 K HA 0.004 4.335 4.320 0.017 0.000 0.202 187 K C 2.020 178.773 176.600 0.255 0.000 1.051 187 K CA 0.519 56.924 56.287 0.195 0.000 0.952 187 K CB 0.127 32.759 32.500 0.220 0.000 0.736 187 K HN 0.152 nan 8.250 nan 0.000 0.453 188 L N -0.004 121.315 121.223 0.160 0.000 2.109 188 L HA -0.089 4.261 4.340 0.017 0.000 0.207 188 L C 2.534 179.457 176.870 0.087 0.000 1.086 188 L CA 0.990 55.897 54.840 0.112 0.000 0.760 188 L CB -0.192 41.855 42.059 -0.021 0.000 0.910 188 L HN 0.123 nan 8.230 nan 0.000 0.437 189 R N 0.104 120.641 120.500 0.063 0.000 2.092 189 R HA -0.101 4.249 4.340 0.017 0.000 0.231 189 R C 2.194 178.506 176.300 0.020 0.000 1.119 189 R CA 1.245 57.363 56.100 0.031 0.000 0.970 189 R CB -0.321 30.006 30.300 0.044 0.000 0.864 189 R HN 0.353 nan 8.270 nan 0.000 0.440 190 G N -0.581 108.244 108.800 0.043 0.000 2.443 190 G HA2 -0.279 3.692 3.960 0.017 0.000 0.219 190 G HA3 -0.279 3.692 3.960 0.017 0.000 0.219 190 G C 1.089 175.976 174.900 -0.020 0.000 1.131 190 G CA 0.296 45.403 45.100 0.013 0.000 0.775 190 G HN 0.516 nan 8.290 nan 0.000 0.547 191 W N 0.921 122.080 121.300 -0.236 0.000 2.409 191 W HA 0.109 4.782 4.660 0.022 0.000 0.299 191 W C 2.201 178.581 176.519 -0.231 0.000 1.203 191 W CA 0.786 57.890 57.345 -0.403 0.000 1.298 191 W CB -0.090 28.924 29.460 -0.743 0.000 1.127 191 W HN 0.098 nan 8.180 nan 0.000 0.528 192 L N 0.776 122.056 121.223 0.096 0.000 2.201 192 L HA -0.190 4.160 4.340 0.017 0.000 0.212 192 L C 2.498 179.236 176.870 -0.220 0.000 1.105 192 L CA 1.501 56.284 54.840 -0.095 0.000 0.775 192 L CB -0.780 41.165 42.059 -0.191 0.000 0.913 192 L HN -0.047 nan 8.230 nan 0.000 0.440 193 K N -0.086 120.216 120.400 -0.163 0.000 2.097 193 K HA -0.151 4.179 4.320 0.017 0.000 0.205 193 K C 2.255 178.740 176.600 -0.191 0.000 1.050 193 K CA 1.615 57.810 56.287 -0.153 0.000 0.938 193 K CB 0.101 32.540 32.500 -0.101 0.000 0.718 193 K HN 0.356 nan 8.250 nan 0.000 0.442 194 S N -1.471 114.086 115.700 -0.238 0.000 2.483 194 S HA 0.006 4.486 4.470 0.017 0.000 0.221 194 S C 1.399 175.709 174.600 -0.484 0.000 1.030 194 S CA 0.160 58.177 58.200 -0.305 0.000 0.925 194 S CB -0.118 62.914 63.200 -0.280 0.000 0.795 194 S HN 0.365 nan 8.310 nan 0.000 0.511 195 H N 0.099 118.768 119.070 -0.668 0.000 2.604 195 H HA 0.452 5.019 4.556 0.019 0.000 0.273 195 H C 1.613 176.676 175.328 -0.442 0.000 0.971 195 H CA 0.903 56.514 56.048 -0.728 0.000 1.249 195 H CB 0.454 29.306 29.762 -1.517 0.000 1.449 195 H HN 0.267 nan 8.280 nan 0.000 0.512 196 V N -1.035 118.719 119.914 -0.267 0.000 3.204 196 V HA 0.257 4.388 4.120 0.017 0.000 0.218 196 V C 0.516 176.526 176.094 -0.139 0.000 1.159 196 V CA 0.721 62.937 62.300 -0.141 0.000 1.282 196 V CB 0.376 32.097 31.823 -0.171 0.000 1.225 196 V HN 0.418 nan 8.190 nan 0.000 0.509 197 S N -1.457 114.140 115.700 -0.172 0.000 2.595 197 S HA 0.249 4.729 4.470 0.017 0.000 0.270 197 S C -0.045 174.476 174.600 -0.132 0.000 1.145 197 S CA 0.065 58.187 58.200 -0.129 0.000 0.825 197 S CB 1.345 64.496 63.200 -0.083 0.000 1.107 197 S HN 0.234 nan 8.310 nan 0.000 0.461 198 D N 0.980 121.322 120.400 -0.097 0.000 2.144 198 D HA 0.050 4.701 4.640 0.017 0.000 0.200 198 D C 2.011 178.270 176.300 -0.069 0.000 0.978 198 D CA 1.955 55.907 54.000 -0.079 0.000 0.833 198 D CB -0.406 40.359 40.800 -0.059 0.000 0.961 198 D HN 0.714 nan 8.370 nan 0.000 0.470 199 A N -0.084 122.700 122.820 -0.059 0.000 1.929 199 A HA -0.053 4.278 4.320 0.017 0.000 0.216 199 A C 2.561 180.112 177.584 -0.056 0.000 1.176 199 A CA 1.154 53.167 52.037 -0.040 0.000 0.628 199 A CB -0.644 18.343 19.000 -0.020 0.000 0.816 199 A HN 0.181 nan 8.150 nan 0.000 0.444 200 V N -0.074 119.777 119.914 -0.104 0.000 2.343 200 V HA -0.245 3.885 4.120 0.017 0.000 0.247 200 V C 3.034 178.999 176.094 -0.215 0.000 1.051 200 V CA 1.896 64.084 62.300 -0.187 0.000 1.036 200 V CB -1.036 30.561 31.823 -0.377 0.000 0.654 200 V HN 0.603 nan 8.190 nan 0.000 0.451 201 A N -1.090 121.618 122.820 -0.186 0.000 1.933 201 A HA -0.256 4.075 4.320 0.017 0.000 0.218 201 A C 2.103 179.648 177.584 -0.065 0.000 1.175 201 A CA 1.837 53.791 52.037 -0.139 0.000 0.628 201 A CB -0.415 18.520 19.000 -0.108 0.000 0.814 201 A HN 0.518 nan 8.150 nan 0.000 0.444 202 Q N -0.131 119.643 119.800 -0.043 0.000 2.311 202 Q HA -0.033 4.317 4.340 0.017 0.000 0.203 202 Q C 2.152 178.158 176.000 0.011 0.000 0.954 202 Q CA 1.547 57.347 55.803 -0.004 0.000 0.885 202 Q CB -0.046 28.692 28.738 0.000 0.000 0.963 202 Q HN 0.800 nan 8.270 nan 0.000 0.471 203 S N -2.607 113.096 115.700 0.004 0.000 2.502 203 S HA 0.155 4.636 4.470 0.017 0.000 0.215 203 S C 0.702 175.331 174.600 0.047 0.000 1.009 203 S CA -0.327 57.893 58.200 0.033 0.000 0.908 203 S CB 0.230 63.455 63.200 0.042 0.000 0.801 203 S HN 0.027 nan 8.310 nan 0.000 0.505 204 T N 3.661 118.227 114.554 0.021 0.000 2.814 204 T HA 0.397 4.758 4.350 0.017 0.000 0.297 204 T C -0.219 174.505 174.700 0.039 0.000 0.956 204 T CA -0.223 61.905 62.100 0.047 0.000 1.123 204 T CB 0.540 69.398 68.868 -0.018 0.000 0.902 204 T HN 0.163 nan 8.240 nan 0.000 0.528 205 R N 2.881 123.402 120.500 0.035 0.000 2.316 205 R HA 0.343 4.693 4.340 0.017 0.000 0.314 205 R C -0.189 176.107 176.300 -0.006 0.000 1.069 205 R CA -0.041 56.060 56.100 0.002 0.000 0.959 205 R CB -0.058 30.203 30.300 -0.066 0.000 0.987 205 R HN 0.595 nan 8.270 nan 0.000 0.446 206 I N 6.086 126.679 120.570 0.038 0.000 2.330 206 I HA 0.283 4.464 4.170 0.017 0.000 0.286 206 I C 0.268 176.475 176.117 0.150 0.000 1.025 206 I CA -0.615 60.703 61.300 0.030 0.000 1.197 206 I CB 0.445 38.434 38.000 -0.018 0.000 1.358 206 I HN 0.517 nan 8.210 nan 0.000 0.467 207 I N 2.955 123.590 120.570 0.108 0.000 2.488 207 I HA 0.429 4.610 4.170 0.017 0.000 0.299 207 I C -0.821 175.534 176.117 0.397 0.000 0.984 207 I CA -0.762 60.648 61.300 0.183 0.000 1.250 207 I CB 1.296 39.330 38.000 0.057 0.000 1.389 207 I HN 0.445 nan 8.210 nan 0.000 0.488 208 Y N 3.957 124.464 120.300 0.345 0.000 2.327 208 Y HA 0.547 5.107 4.550 0.017 0.000 0.336 208 Y C 0.867 176.960 175.900 0.321 0.000 1.035 208 Y CA -0.302 58.062 58.100 0.439 0.000 1.165 208 Y CB 1.575 40.266 38.460 0.385 0.000 1.181 208 Y HN 0.792 nan 8.280 nan 0.000 0.494 209 G N 4.169 112.763 108.800 -0.345 0.000 3.805 209 G HA2 0.321 4.291 3.960 0.017 0.000 0.290 209 G HA3 0.321 4.291 3.960 0.017 0.000 0.290 209 G C 0.420 174.987 174.900 -0.556 0.000 1.077 209 G CA 0.134 45.039 45.100 -0.324 0.000 0.852 209 G HN 0.980 nan 8.290 nan 0.000 0.531 210 G N 0.080 108.217 108.800 -1.105 0.000 2.582 210 G HA2 0.370 4.340 3.960 0.017 0.000 0.232 210 G HA3 0.370 4.340 3.960 0.017 0.000 0.232 210 G C 0.067 174.815 174.900 -0.255 0.000 1.458 210 G CA -0.266 44.412 45.100 -0.703 0.000 1.062 210 G HN 0.170 nan 8.290 nan 0.000 0.566 211 S N -0.639 115.029 115.700 -0.052 0.000 2.443 211 S HA 0.380 4.861 4.470 0.017 0.000 0.284 211 S C -0.250 174.404 174.600 0.090 0.000 1.206 211 S CA -0.353 57.858 58.200 0.018 0.000 1.074 211 S CB -0.046 63.167 63.200 0.021 0.000 0.963 211 S HN 0.369 nan 8.310 nan 0.000 0.501 212 V N 5.609 125.534 119.914 0.018 0.000 2.407 212 V HA 0.533 4.663 4.120 0.017 0.000 0.291 212 V C 0.465 176.506 176.094 -0.088 0.000 1.018 212 V CA -0.766 61.484 62.300 -0.084 0.000 0.842 212 V CB 1.423 33.094 31.823 -0.252 0.000 0.996 212 V HN 0.917 nan 8.190 nan 0.000 0.426 213 T N 1.049 115.552 114.554 -0.085 0.000 2.910 213 T HA 0.581 4.941 4.350 0.017 0.000 0.287 213 T C 1.290 175.951 174.700 -0.066 0.000 1.050 213 T CA 0.096 62.167 62.100 -0.048 0.000 1.011 213 T CB 1.869 70.725 68.868 -0.019 0.000 1.195 213 T HN 0.615 nan 8.240 nan 0.000 0.540 214 G N -0.489 108.294 108.800 -0.028 0.000 2.443 214 G HA2 0.132 4.103 3.960 0.017 0.000 0.219 214 G HA3 0.132 4.103 3.960 0.017 0.000 0.219 214 G C 1.337 176.225 174.900 -0.020 0.000 1.131 214 G CA 0.541 45.628 45.100 -0.022 0.000 0.775 214 G HN 1.047 nan 8.290 nan 0.000 0.547 215 G N 0.940 109.730 108.800 -0.017 0.000 2.494 215 G HA2 -0.088 3.882 3.960 0.017 0.000 0.216 215 G HA3 -0.088 3.882 3.960 0.017 0.000 0.216 215 G C 1.419 176.313 174.900 -0.010 0.000 1.140 215 G CA 1.060 46.153 45.100 -0.011 0.000 0.801 215 G HN 0.604 nan 8.290 nan 0.000 0.536 216 N N -0.041 118.647 118.700 -0.020 0.000 2.184 216 N HA -0.035 4.715 4.740 0.017 0.000 0.206 216 N C 1.812 177.313 175.510 -0.015 0.000 1.151 216 N CA 0.690 53.735 53.050 -0.009 0.000 0.878 216 N CB -0.838 37.652 38.487 0.005 0.000 1.014 216 N HN 0.292 nan 8.380 nan 0.000 0.512 217 C N -0.269 118.997 119.300 -0.057 0.000 2.464 217 C HA 0.270 4.740 4.460 0.017 0.000 0.278 217 C C 2.135 177.220 174.990 0.158 0.000 1.375 217 C CA 0.078 59.054 59.018 -0.070 0.000 1.761 217 C CB -0.768 26.823 27.740 -0.248 0.000 1.944 217 C HN 0.239 nan 8.230 nan 0.000 0.509 218 K N 0.902 121.349 120.400 0.078 0.000 2.097 218 K HA -0.130 4.200 4.320 0.017 0.000 0.206 218 K C 2.352 178.988 176.600 0.061 0.000 1.049 218 K CA 1.637 57.961 56.287 0.061 0.000 0.933 218 K CB -0.258 32.252 32.500 0.016 0.000 0.717 218 K HN 0.613 nan 8.250 nan 0.000 0.442 219 E N 0.740 120.973 120.200 0.056 0.000 2.107 219 E HA -0.097 4.263 4.350 0.017 0.000 0.191 219 E C 2.035 178.666 176.600 0.052 0.000 0.982 219 E CA 0.603 57.027 56.400 0.039 0.000 0.809 219 E CB 0.127 29.844 29.700 0.027 0.000 0.756 219 E HN 0.223 nan 8.360 nan 0.000 0.459 220 L N 0.150 121.434 121.223 0.102 0.000 2.141 220 L HA -0.111 4.239 4.340 0.017 0.000 0.209 220 L C 2.474 179.437 176.870 0.156 0.000 1.094 220 L CA 1.013 55.919 54.840 0.111 0.000 0.763 220 L CB -0.249 41.940 42.059 0.218 0.000 0.908 220 L HN 0.094 nan 8.230 nan 0.000 0.437 221 A N -0.352 122.630 122.820 0.271 0.000 2.016 221 A HA -0.126 4.205 4.320 0.017 0.000 0.217 221 A C 2.441 180.030 177.584 0.008 0.000 1.162 221 A CA 1.285 53.423 52.037 0.169 0.000 0.662 221 A CB -0.467 18.670 19.000 0.228 0.000 0.812 221 A HN 0.465 nan 8.150 nan 0.000 0.450 222 S N -0.433 115.266 115.700 -0.001 0.000 2.515 222 S HA -0.031 4.450 4.470 0.017 0.000 0.231 222 S C 0.705 175.294 174.600 -0.019 0.000 0.987 222 S CA 0.056 58.234 58.200 -0.036 0.000 0.936 222 S CB -0.310 62.875 63.200 -0.024 0.000 0.766 222 S HN 0.481 nan 8.310 nan 0.000 0.528 223 Q N 1.249 121.043 119.800 -0.009 0.000 2.337 223 Q HA 0.146 4.496 4.340 0.017 0.000 0.270 223 Q C 0.818 176.834 176.000 0.027 0.000 1.002 223 Q CA 0.336 56.141 55.803 0.002 0.000 0.888 223 Q CB 0.324 29.032 28.738 -0.050 0.000 1.222 223 Q HN 0.648 nan 8.270 nan 0.000 0.400 224 H N 2.552 121.613 119.070 -0.016 0.000 2.289 224 H HA -0.179 4.387 4.556 0.017 0.000 0.296 224 H C 0.178 175.518 175.328 0.019 0.000 1.091 224 H CA 2.407 58.456 56.048 0.002 0.000 1.274 224 H CB 0.561 30.328 29.762 0.007 0.000 1.364 224 H HN 0.654 nan 8.280 nan 0.000 0.490 225 D N -0.651 119.867 120.400 0.196 0.000 2.368 225 D HA 0.118 4.768 4.640 0.017 0.000 0.218 225 D C -0.791 175.607 176.300 0.163 0.000 1.112 225 D CA -0.000 54.111 54.000 0.185 0.000 0.834 225 D CB 0.976 41.899 40.800 0.205 0.000 0.953 225 D HN 0.052 nan 8.370 nan 0.000 0.505 226 V N 1.799 121.716 119.914 0.005 0.000 2.364 226 V HA 0.117 4.248 4.120 0.017 0.000 0.272 226 V C 0.148 176.260 176.094 0.031 0.000 1.036 226 V CA -0.327 61.926 62.300 -0.077 0.000 0.880 226 V CB 1.448 33.112 31.823 -0.266 0.000 0.991 226 V HN 0.080 nan 8.190 nan 0.000 0.460 227 D N 4.064 124.494 120.400 0.050 0.000 2.463 227 D HA 0.443 5.093 4.640 0.017 0.000 0.224 227 D C 0.817 176.921 176.300 -0.327 0.000 1.174 227 D CA 0.797 54.819 54.000 0.038 0.000 0.829 227 D CB 1.222 42.058 40.800 0.059 0.000 0.993 227 D HN 0.792 nan 8.370 nan 0.000 0.497 228 G N -0.102 108.285 108.800 -0.688 0.000 2.340 228 G HA2 0.194 4.164 3.960 0.017 0.000 0.282 228 G HA3 0.194 4.164 3.960 0.017 0.000 0.282 228 G C -1.722 172.583 174.900 -0.991 0.000 1.312 228 G CA -1.083 43.195 45.100 -1.370 0.000 0.942 228 G HN 0.017 nan 8.290 nan 0.000 0.495 229 F N -1.050 118.847 119.950 -0.089 0.000 2.613 229 F HA 0.760 5.296 4.527 0.016 0.000 0.314 229 F C -0.290 175.575 175.800 0.107 0.000 1.075 229 F CA -0.930 57.124 58.000 0.091 0.000 0.945 229 F CB 2.207 41.282 39.000 0.125 0.000 1.310 229 F HN 0.477 nan 8.300 nan 0.000 0.467 230 L N 3.104 124.509 121.223 0.304 0.000 2.337 230 L HA 0.654 5.004 4.340 0.017 0.000 0.269 230 L C -1.163 175.811 176.870 0.173 0.000 1.018 230 L CA -0.503 54.456 54.840 0.199 0.000 0.876 230 L CB 0.711 42.843 42.059 0.120 0.000 1.236 230 L HN 0.376 nan 8.230 nan 0.000 0.436 231 V N 5.444 125.479 119.914 0.201 0.000 2.498 231 V HA 0.567 4.697 4.120 0.017 0.000 0.279 231 V C 1.116 177.265 176.094 0.091 0.000 1.048 231 V CA 0.268 62.661 62.300 0.155 0.000 0.967 231 V CB 0.657 32.636 31.823 0.260 0.000 0.988 231 V HN 0.851 nan 8.190 nan 0.000 0.473 232 G N 3.301 112.139 108.800 0.064 0.000 3.287 232 G HA2 0.296 4.266 3.960 0.017 0.000 0.172 232 G HA3 0.296 4.266 3.960 0.017 0.000 0.172 232 G C 1.394 176.318 174.900 0.040 0.000 1.922 232 G CA 0.380 45.513 45.100 0.055 0.000 0.952 232 G HN 0.907 nan 8.290 nan 0.000 0.520 233 G N 0.632 109.447 108.800 0.025 0.000 2.503 233 G HA2 -0.021 3.949 3.960 0.017 0.000 0.221 233 G HA3 -0.021 3.949 3.960 0.017 0.000 0.221 233 G C 1.910 176.810 174.900 0.001 0.000 1.131 233 G CA 1.862 46.968 45.100 0.009 0.000 0.756 233 G HN 0.883 nan 8.290 nan 0.000 0.572 234 A N 0.996 123.828 122.820 0.020 0.000 2.172 234 A HA 0.111 4.441 4.320 0.017 0.000 0.216 234 A C 2.588 180.205 177.584 0.055 0.000 1.154 234 A CA 1.947 54.008 52.037 0.041 0.000 0.701 234 A CB -0.474 18.561 19.000 0.060 0.000 0.789 234 A HN 0.736 nan 8.150 nan 0.000 0.465 235 S N -0.334 115.353 115.700 -0.022 0.000 2.507 235 S HA 0.015 4.496 4.470 0.017 0.000 0.235 235 S C 1.477 175.914 174.600 -0.272 0.000 0.988 235 S CA 1.060 59.079 58.200 -0.302 0.000 0.944 235 S CB -0.488 62.517 63.200 -0.324 0.000 0.762 235 S HN 0.486 nan 8.310 nan 0.000 0.526 236 L N -0.183 120.932 121.223 -0.180 0.000 2.509 236 L HA 0.274 4.624 4.340 0.017 0.000 0.222 236 L C 0.788 177.563 176.870 -0.159 0.000 1.123 236 L CA 0.331 55.010 54.840 -0.268 0.000 0.856 236 L CB -0.085 41.839 42.059 -0.224 0.000 0.985 236 L HN 0.155 nan 8.230 nan 0.000 0.456 237 K N 0.237 120.601 120.400 -0.059 0.000 2.139 237 K HA 0.257 4.588 4.320 0.017 0.000 0.243 237 K C -1.574 175.055 176.600 0.049 0.000 0.983 237 K CA -1.763 54.517 56.287 -0.011 0.000 0.890 237 K CB 0.776 33.280 32.500 0.006 0.000 1.090 237 K HN -0.314 nan 8.250 nan 0.000 0.445 238 P HA -0.201 nan 4.420 nan 0.000 0.225 238 P C 0.454 177.809 177.300 0.092 0.000 1.148 238 P CA 1.218 64.360 63.100 0.070 0.000 0.779 238 P CB 0.109 31.833 31.700 0.039 0.000 0.780 239 E N -1.100 119.152 120.200 0.087 0.000 2.478 239 E HA -0.151 4.209 4.350 0.017 0.000 0.198 239 E C 1.625 178.298 176.600 0.122 0.000 1.046 239 E CA -0.012 56.435 56.400 0.078 0.000 0.870 239 E CB -0.959 28.771 29.700 0.051 0.000 0.818 239 E HN 0.097 nan 8.360 nan 0.000 0.527 240 F N 1.919 121.879 119.950 0.016 0.000 2.250 240 F HA -0.160 4.377 4.527 0.017 0.000 0.301 240 F C 1.800 177.628 175.800 0.048 0.000 1.077 240 F CA 0.959 58.980 58.000 0.035 0.000 1.348 240 F CB -0.106 38.928 39.000 0.057 0.000 1.040 240 F HN -0.112 nan 8.300 nan 0.000 0.509 241 V N 0.493 120.395 119.914 -0.019 0.000 2.295 241 V HA -0.310 3.820 4.120 0.017 0.000 0.246 241 V C 2.170 178.213 176.094 -0.085 0.000 1.049 241 V CA 2.253 64.499 62.300 -0.090 0.000 1.024 241 V CB -0.721 31.102 31.823 -0.001 0.000 0.648 241 V HN 0.274 nan 8.190 nan 0.000 0.447 242 D N -0.015 120.365 120.400 -0.032 0.000 2.144 242 D HA -0.121 4.530 4.640 0.017 0.000 0.199 242 D C 2.059 178.350 176.300 -0.015 0.000 0.984 242 D CA 1.366 55.358 54.000 -0.014 0.000 0.834 242 D CB -0.093 40.708 40.800 0.001 0.000 0.955 242 D HN 0.425 nan 8.370 nan 0.000 0.465 243 I N 0.686 121.228 120.570 -0.047 0.000 2.353 243 I HA -0.182 3.998 4.170 0.017 0.000 0.248 243 I C 2.407 178.567 176.117 0.072 0.000 1.119 243 I CA 0.496 61.787 61.300 -0.015 0.000 1.417 243 I CB -0.054 37.908 38.000 -0.064 0.000 1.078 243 I HN -0.087 nan 8.210 nan 0.000 0.421 244 I N 1.047 121.536 120.570 -0.135 0.000 2.226 244 I HA -0.274 3.907 4.170 0.017 0.000 0.245 244 I C 1.013 177.184 176.117 0.089 0.000 1.100 244 I CA 1.273 62.531 61.300 -0.071 0.000 1.374 244 I CB -0.323 37.521 38.000 -0.261 0.000 1.057 244 I HN 0.296 nan 8.210 nan 0.000 0.413 245 N N 1.231 119.953 118.700 0.037 0.000 2.389 245 N HA 0.178 4.928 4.740 0.017 0.000 0.237 245 N C 1.167 176.677 175.510 -0.001 0.000 1.148 245 N CA 0.307 53.386 53.050 0.049 0.000 0.854 245 N CB 0.477 38.995 38.487 0.052 0.000 1.115 245 N HN 0.223 nan 8.380 nan 0.000 0.492 246 A N 0.421 123.256 122.820 0.025 0.000 2.172 246 A HA -0.061 4.269 4.320 0.017 0.000 0.216 246 A C 1.839 179.313 177.584 -0.184 0.000 1.154 246 A CA 0.989 53.036 52.037 0.018 0.000 0.701 246 A CB 0.041 19.224 19.000 0.306 0.000 0.789 246 A HN 0.151 nan 8.150 nan 0.000 0.465 247 K N -0.819 119.313 120.400 -0.448 0.000 2.358 247 K HA 0.162 4.492 4.320 0.017 0.000 0.197 247 K C -0.283 175.910 176.600 -0.678 0.000 1.025 247 K CA 0.082 55.990 56.287 -0.632 0.000 1.104 247 K CB 0.288 32.235 32.500 -0.922 0.000 0.855 247 K HN 0.556 nan 8.250 nan 0.000 0.531 248 H N 0.000 119.009 119.070 -0.101 0.000 2.539 248 H HA 0.000 4.567 4.556 0.018 0.000 0.296 248 H CA 0.000 56.009 56.048 -0.066 0.000 1.023 248 H CB 0.000 29.726 29.762 -0.059 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496