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 1my3_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 0.000 176.613 176.600 0.022 0.000 0.988 4 K CA 0.000 56.293 56.287 0.010 0.000 0.838 4 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 5 T N 2.197 116.768 114.554 0.028 0.000 2.853 5 T HA 0.320 4.670 4.350 -0.000 0.000 0.298 5 T C 0.470 175.189 174.700 0.031 0.000 0.978 5 T CA -0.148 61.984 62.100 0.052 0.000 1.152 5 T CB 0.419 69.308 68.868 0.035 0.000 0.914 5 T HN 0.540 nan 8.240 nan 0.000 0.539 6 V N 5.441 125.384 119.914 0.048 0.000 2.470 6 V HA 0.082 4.202 4.120 -0.000 0.000 0.276 6 V C 0.514 176.621 176.094 0.021 0.000 1.040 6 V CA -0.424 61.834 62.300 -0.069 0.000 1.008 6 V CB 0.940 32.539 31.823 -0.374 0.000 0.990 6 V HN 0.652 nan 8.190 nan 0.000 0.477 7 V N 6.875 126.773 119.914 -0.026 0.000 2.405 7 V HA 0.187 4.306 4.120 -0.000 0.000 0.264 7 V C 0.173 176.259 176.094 -0.014 0.000 1.048 7 V CA -0.226 62.075 62.300 0.001 0.000 0.966 7 V CB 1.240 33.053 31.823 -0.017 0.000 1.015 7 V HN 0.602 nan 8.190 nan 0.000 0.477 8 V N 4.535 124.470 119.914 0.034 0.000 2.370 8 V HA 0.331 4.451 4.120 -0.000 0.000 0.279 8 V C 0.477 176.550 176.094 -0.035 0.000 1.029 8 V CA -0.207 62.094 62.300 0.001 0.000 0.870 8 V CB 1.713 33.566 31.823 0.049 0.000 0.984 8 V HN 0.905 nan 8.190 nan 0.000 0.451 9 T N 3.906 118.420 114.554 -0.066 0.000 2.837 9 T HA 0.591 4.941 4.350 -0.000 0.000 0.285 9 T C -0.215 174.417 174.700 -0.113 0.000 0.984 9 T CA 0.070 62.119 62.100 -0.086 0.000 1.049 9 T CB 1.223 70.043 68.868 -0.080 0.000 0.947 9 T HN 0.904 nan 8.240 nan 0.000 0.472 10 T N 3.581 118.046 114.554 -0.148 0.000 2.754 10 T HA 0.689 5.039 4.350 -0.000 0.000 0.296 10 T C -1.649 172.924 174.700 -0.212 0.000 1.205 10 T CA -0.688 61.306 62.100 -0.176 0.000 1.009 10 T CB 1.226 69.985 68.868 -0.183 0.000 1.368 10 T HN 0.678 nan 8.240 nan 0.000 0.509 11 I N 1.517 121.947 120.570 -0.232 0.000 2.647 11 I HA 0.537 4.707 4.170 -0.000 0.000 0.295 11 I C -1.040 174.976 176.117 -0.169 0.000 1.078 11 I CA -1.270 59.880 61.300 -0.250 0.000 1.048 11 I CB 1.680 39.411 38.000 -0.447 0.000 1.239 11 I HN 0.574 nan 8.210 nan 0.000 0.421 12 L N 6.243 127.392 121.223 -0.124 0.000 2.462 12 L HA 0.265 4.605 4.340 -0.000 0.000 0.283 12 L C -0.635 176.221 176.870 -0.023 0.000 1.166 12 L CA 0.315 55.117 54.840 -0.063 0.000 0.964 12 L CB -0.227 41.812 42.059 -0.034 0.000 1.294 12 L HN 0.489 nan 8.230 nan 0.000 0.449 13 E N 2.018 122.221 120.200 0.005 0.000 2.343 13 E HA 0.261 4.611 4.350 -0.000 0.000 0.260 13 E C -0.947 175.672 176.600 0.031 0.000 0.908 13 E CA -0.361 56.087 56.400 0.079 0.000 0.814 13 E CB 1.325 31.126 29.700 0.168 0.000 1.302 13 E HN 0.331 nan 8.360 nan 0.000 0.408 14 S N 5.751 121.409 115.700 -0.070 0.000 2.564 14 S HA 0.217 4.687 4.470 -0.000 0.000 0.278 14 S C -1.799 172.343 174.600 -0.762 0.000 1.333 14 S CA -0.800 57.222 58.200 -0.296 0.000 1.048 14 S CB 0.909 64.032 63.200 -0.127 0.000 0.900 14 S HN 0.534 nan 8.310 nan 0.000 0.505 15 P HA 0.156 nan 4.420 nan 0.000 0.258 15 P C 0.038 176.857 177.300 -0.802 0.000 1.416 15 P CA 0.028 62.544 63.100 -0.974 0.000 0.927 15 P CB 0.010 31.027 31.700 -1.137 0.000 1.444 16 Y N 0.324 120.398 120.300 -0.376 0.000 2.133 16 Y HA -0.036 4.514 4.550 -0.000 0.000 0.287 16 Y C 1.489 177.231 175.900 -0.264 0.000 1.134 16 Y CA 1.110 59.076 58.100 -0.224 0.000 1.133 16 Y CB -0.522 37.873 38.460 -0.108 0.000 0.987 16 Y HN -0.244 nan 8.280 nan 0.000 0.502 17 V N 1.161 121.029 119.914 -0.077 0.000 2.668 17 V HA 0.390 4.509 4.120 -0.000 0.000 0.304 17 V C -0.631 175.417 176.094 -0.077 0.000 1.071 17 V CA -0.932 61.301 62.300 -0.111 0.000 0.894 17 V CB 1.806 33.552 31.823 -0.128 0.000 1.008 17 V HN 0.086 nan 8.190 nan 0.000 0.425 18 M N 4.550 124.130 119.600 -0.035 0.000 2.531 18 M HA 0.641 5.121 4.480 -0.000 0.000 0.286 18 M C -1.039 175.318 176.300 0.096 0.000 1.232 18 M CA -0.798 54.513 55.300 0.019 0.000 0.877 18 M CB 2.445 35.041 32.600 -0.008 0.000 1.726 18 M HN 0.326 nan 8.290 nan 0.000 0.463 19 M N 1.855 121.486 119.600 0.052 0.000 2.200 19 M HA 0.311 4.791 4.480 -0.000 0.000 0.355 19 M C -0.180 176.147 176.300 0.046 0.000 1.283 19 M CA 0.205 55.481 55.300 -0.039 0.000 1.124 19 M CB -0.033 32.423 32.600 -0.240 0.000 1.625 19 M HN 0.541 nan 8.290 nan 0.000 0.463 20 K N 1.978 122.411 120.400 0.056 0.000 2.319 20 K HA 0.142 4.462 4.320 -0.000 0.000 0.265 20 K C 1.431 178.123 176.600 0.154 0.000 1.000 20 K CA 0.216 56.567 56.287 0.107 0.000 0.943 20 K CB 0.493 33.042 32.500 0.082 0.000 0.950 20 K HN 0.699 nan 8.250 nan 0.000 0.485 21 K N 1.134 121.601 120.400 0.112 0.000 2.074 21 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 21 K C 1.509 178.133 176.600 0.040 0.000 1.048 21 K CA 2.503 58.843 56.287 0.087 0.000 0.926 21 K CB -1.593 nan 32.500 nan 0.000 0.713 21 K HN 0.832 nan 8.250 nan 0.000 0.444 22 N N 1.230 119.940 118.700 0.016 0.000 2.546 22 N HA 0.318 5.058 4.740 -0.000 0.000 0.286 22 N C 1.045 176.512 175.510 -0.071 0.000 1.259 22 N CA 0.523 53.540 53.050 -0.055 0.000 0.939 22 N CB -0.786 nan 38.487 nan 0.000 1.243 22 N HN 0.901 nan 8.380 nan 0.000 0.511 23 H N -3.012 116.027 119.070 -0.051 0.000 2.457 23 H HA -0.002 4.554 4.556 -0.000 0.000 0.297 23 H C 1.936 177.211 175.328 -0.087 0.000 1.092 23 H CA 2.068 58.057 56.048 -0.098 0.000 1.309 23 H CB -0.269 29.409 29.762 -0.140 0.000 1.382 23 H HN 0.489 nan 8.280 nan 0.000 0.535 24 E N 1.944 121.842 120.200 -0.503 0.000 2.265 24 E HA -0.052 4.298 4.350 -0.000 0.000 0.196 24 E C 2.013 178.538 176.600 -0.124 0.000 0.996 24 E CA 1.540 57.769 56.400 -0.285 0.000 0.832 24 E CB -0.509 nan 29.700 nan 0.000 0.756 24 E HN 0.571 nan 8.360 nan 0.000 0.491 25 M N -0.549 118.987 119.600 -0.107 0.000 2.476 25 M HA 0.294 4.773 4.480 -0.000 0.000 0.262 25 M C 0.898 177.175 176.300 -0.040 0.000 1.111 25 M CA 0.448 55.712 55.300 -0.061 0.000 1.127 25 M CB -0.410 32.159 32.600 -0.052 0.000 1.376 25 M HN 0.211 nan 8.290 nan 0.000 0.465 26 L N -0.164 121.036 121.223 -0.037 0.000 2.416 26 L HA 0.374 4.713 4.340 -0.000 0.000 0.263 26 L C -0.043 176.807 176.870 -0.033 0.000 1.065 26 L CA -0.625 54.198 54.840 -0.030 0.000 0.798 26 L CB 0.942 42.984 42.059 -0.029 0.000 1.267 26 L HN 0.039 nan 8.230 nan 0.000 0.467 27 E N -0.857 119.323 120.200 -0.033 0.000 2.343 27 E HA 0.510 4.860 4.350 -0.000 0.000 0.270 27 E C -0.031 176.552 176.600 -0.028 0.000 0.895 27 E CA -0.164 56.219 56.400 -0.029 0.000 0.767 27 E CB 2.131 31.820 29.700 -0.018 0.000 1.248 27 E HN 0.763 nan 8.360 nan 0.000 0.440 28 G N 2.502 111.295 108.800 -0.013 0.000 2.611 28 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.301 28 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.301 28 G C 0.650 175.585 174.900 0.059 0.000 1.233 28 G CA 0.566 45.677 45.100 0.018 0.000 0.993 28 G HN 0.616 nan 8.290 nan 0.000 0.553 29 N N 1.698 120.435 118.700 0.061 0.000 2.364 29 N HA -0.018 4.722 4.740 -0.000 0.000 0.183 29 N C 1.877 177.465 175.510 0.129 0.000 1.022 29 N CA 1.463 54.601 53.050 0.147 0.000 0.883 29 N CB -0.203 38.300 38.487 0.027 0.000 0.965 29 N HN 0.593 nan 8.380 nan 0.000 0.438 30 E N 0.565 120.782 120.200 0.029 0.000 2.418 30 E HA -0.038 4.312 4.350 -0.000 0.000 0.197 30 E C 1.504 178.071 176.600 -0.055 0.000 1.026 30 E CA 0.240 56.645 56.400 0.009 0.000 0.862 30 E CB -0.077 29.622 29.700 -0.002 0.000 0.799 30 E HN 0.426 nan 8.360 nan 0.000 0.518 31 R N -0.294 120.081 120.500 -0.207 0.000 2.235 31 R HA -0.008 4.332 4.340 -0.000 0.000 0.213 31 R C 0.178 176.147 176.300 -0.551 0.000 1.059 31 R CA 0.613 56.453 56.100 -0.433 0.000 0.997 31 R CB 0.120 29.972 30.300 -0.746 0.000 0.884 31 R HN 0.144 nan 8.270 nan 0.000 0.462 32 Y N 0.100 120.414 120.300 0.024 0.000 2.587 32 Y HA 0.338 4.888 4.550 -0.000 0.000 0.337 32 Y C 0.007 175.916 175.900 0.015 0.000 1.065 32 Y CA -1.443 56.657 58.100 -0.000 0.000 1.126 32 Y CB 1.361 39.807 38.460 -0.022 0.000 1.279 32 Y HN -0.036 nan 8.280 nan 0.000 0.489 33 E N -0.181 120.109 120.200 0.150 0.000 2.413 33 E HA 0.822 5.172 4.350 -0.000 0.000 0.277 33 E C -0.780 175.661 176.600 -0.265 0.000 0.958 33 E CA -1.241 55.191 56.400 0.054 0.000 0.779 33 E CB 2.628 32.447 29.700 0.200 0.000 1.278 33 E HN 0.956 nan 8.360 nan 0.000 0.456 34 G N 0.071 108.427 108.800 -0.740 0.000 2.369 34 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.307 34 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.307 34 G C -0.685 173.438 174.900 -1.296 0.000 1.327 34 G CA -0.321 43.886 45.100 -1.489 0.000 0.963 34 G HN 0.616 nan 8.290 nan 0.000 0.590 35 Y N -0.066 119.395 120.300 -1.398 0.000 2.128 35 Y HA -0.093 4.457 4.550 -0.000 0.000 0.284 35 Y C 2.928 178.718 175.900 -0.183 0.000 1.154 35 Y CA 3.041 60.802 58.100 -0.565 0.000 1.149 35 Y CB -0.434 37.949 38.460 -0.129 0.000 0.976 35 Y HN 0.543 nan 8.280 nan 0.000 0.505 36 C N -0.890 118.495 119.300 0.142 0.000 2.446 36 C HA -0.065 4.394 4.460 -0.000 0.000 0.279 36 C C 2.776 177.704 174.990 -0.104 0.000 1.366 36 C CA 0.820 59.857 59.018 0.031 0.000 1.763 36 C CB -1.154 26.640 27.740 0.090 0.000 1.929 36 C HN 0.514 nan 8.230 nan 0.000 0.509 37 V N 1.173 121.018 119.914 -0.114 0.000 2.307 37 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 37 V C 2.105 178.182 176.094 -0.029 0.000 1.045 37 V CA 2.183 64.454 62.300 -0.048 0.000 1.024 37 V CB -0.622 31.194 31.823 -0.012 0.000 0.651 37 V HN 0.437 nan 8.190 nan 0.000 0.449 38 D N -0.087 120.285 120.400 -0.046 0.000 2.117 38 D HA -0.138 4.501 4.640 -0.000 0.000 0.197 38 D C 1.928 178.165 176.300 -0.105 0.000 0.987 38 D CA 1.041 55.039 54.000 -0.003 0.000 0.829 38 D CB -0.346 40.511 40.800 0.095 0.000 0.961 38 D HN 0.310 nan 8.370 nan 0.000 0.460 39 L N 0.923 122.009 121.223 -0.227 0.000 2.046 39 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 39 L C 2.089 178.814 176.870 -0.241 0.000 1.077 39 L CA 1.696 56.361 54.840 -0.291 0.000 0.747 39 L CB -0.898 40.888 42.059 -0.455 0.000 0.896 39 L HN -0.018 nan 8.230 nan 0.000 0.432 40 A N -0.418 122.258 122.820 -0.239 0.000 1.883 40 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 40 A C 2.468 179.785 177.584 -0.445 0.000 1.186 40 A CA 2.030 53.861 52.037 -0.343 0.000 0.624 40 A CB -1.258 17.539 19.000 -0.338 0.000 0.822 40 A HN 0.575 nan 8.150 nan 0.000 0.444 41 A N -0.713 121.982 122.820 -0.209 0.000 1.940 41 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 41 A C 1.993 179.521 177.584 -0.094 0.000 1.176 41 A CA 1.735 53.746 52.037 -0.044 0.000 0.631 41 A CB -0.392 18.668 19.000 0.099 0.000 0.814 41 A HN 0.506 nan 8.150 nan 0.000 0.446 42 E N -0.283 119.865 120.200 -0.086 0.000 2.072 42 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 42 E C 2.012 178.618 176.600 0.011 0.000 0.982 42 E CA 0.846 57.247 56.400 0.002 0.000 0.803 42 E CB -0.305 29.399 29.700 0.007 0.000 0.755 42 E HN 0.719 nan 8.360 nan 0.000 0.453 43 I N 1.220 121.713 120.570 -0.128 0.000 2.226 43 I HA -0.270 3.899 4.170 -0.000 0.000 0.245 43 I C 2.511 178.435 176.117 -0.322 0.000 1.100 43 I CA 1.136 62.356 61.300 -0.134 0.000 1.374 43 I CB -0.292 37.641 38.000 -0.112 0.000 1.057 43 I HN 0.001 nan 8.210 nan 0.000 0.413 44 A N 0.529 122.975 122.820 -0.623 0.000 1.902 44 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 44 A C 2.337 179.531 177.584 -0.651 0.000 1.181 44 A CA 1.582 52.896 52.037 -1.206 0.000 0.623 44 A CB -0.432 18.065 19.000 -0.839 0.000 0.818 44 A HN 0.298 nan 8.150 nan 0.000 0.443 45 K N -1.121 119.084 120.400 -0.324 0.000 2.026 45 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 45 K C 1.976 178.403 176.600 -0.289 0.000 1.048 45 K CA 1.510 57.643 56.287 -0.257 0.000 0.929 45 K CB -0.386 31.971 32.500 -0.237 0.000 0.713 45 K HN 0.641 nan 8.250 nan 0.000 0.439 46 H N -0.583 118.389 119.070 -0.162 0.000 2.423 46 H HA -0.044 4.512 4.556 -0.000 0.000 0.297 46 H C 1.987 177.267 175.328 -0.081 0.000 1.075 46 H CA 1.028 57.017 56.048 -0.100 0.000 1.342 46 H CB 0.106 29.822 29.762 -0.076 0.000 1.395 46 H HN 0.254 nan 8.280 nan 0.000 0.530 47 C N -0.233 119.047 119.300 -0.033 0.000 2.696 47 C HA 0.263 4.723 4.460 -0.000 0.000 0.264 47 C C 1.595 176.611 174.990 0.044 0.000 1.288 47 C CA 0.495 59.543 59.018 0.050 0.000 1.717 47 C CB -0.453 27.414 27.740 0.213 0.000 1.893 47 C HN 0.778 nan 8.230 nan 0.000 0.577 48 G N 1.887 110.626 108.800 -0.103 0.000 2.298 48 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.287 48 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.287 48 G C -0.345 174.597 174.900 0.070 0.000 1.075 48 G CA 0.544 45.619 45.100 -0.043 0.000 0.960 48 G HN 0.749 nan 8.290 nan 0.000 0.502 49 F N -1.817 118.164 119.950 0.051 0.000 2.603 49 F HA 0.904 5.431 4.527 -0.000 0.000 0.317 49 F C -0.138 175.741 175.800 0.131 0.000 1.066 49 F CA -2.020 56.021 58.000 0.069 0.000 0.941 49 F CB 1.047 40.081 39.000 0.057 0.000 1.291 49 F HN 0.078 nan 8.300 nan 0.000 0.472 50 K N 1.117 121.764 120.400 0.411 0.000 2.087 50 K HA 0.682 5.002 4.320 -0.000 0.000 0.255 50 K C -1.326 175.563 176.600 0.481 0.000 0.988 50 K CA -0.440 56.023 56.287 0.292 0.000 0.915 50 K CB 1.545 34.114 32.500 0.116 0.000 1.043 50 K HN 0.862 nan 8.250 nan 0.000 0.457 51 Y N -1.947 118.477 120.300 0.208 0.000 2.638 51 Y HA 0.643 5.193 4.550 -0.000 0.000 0.335 51 Y C -0.915 175.047 175.900 0.103 0.000 1.155 51 Y CA -1.438 56.776 58.100 0.190 0.000 1.046 51 Y CB 1.572 40.222 38.460 0.317 0.000 1.303 51 Y HN 0.511 nan 8.280 nan 0.000 0.460 52 K N 2.863 123.360 120.400 0.162 0.000 2.545 52 K HA 0.535 4.855 4.320 -0.000 0.000 0.252 52 K C -1.819 174.880 176.600 0.166 0.000 0.948 52 K CA -0.571 55.759 56.287 0.072 0.000 0.827 52 K CB 1.187 33.711 32.500 0.040 0.000 1.128 52 K HN 0.890 nan 8.250 nan 0.000 0.429 53 L N 3.711 125.039 121.223 0.175 0.000 2.367 53 L HA 0.296 4.636 4.340 -0.000 0.000 0.275 53 L C 0.323 177.190 176.870 -0.004 0.000 1.129 53 L CA -0.132 54.758 54.840 0.083 0.000 0.839 53 L CB 1.101 43.173 42.059 0.023 0.000 1.133 53 L HN 0.762 nan 8.230 nan 0.000 0.453 54 T N 0.430 114.943 114.554 -0.068 0.000 2.912 54 T HA 0.571 4.921 4.350 -0.000 0.000 0.299 54 T C -0.466 174.152 174.700 -0.135 0.000 1.052 54 T CA -0.868 61.193 62.100 -0.064 0.000 0.996 54 T CB 1.824 70.680 68.868 -0.020 0.000 1.070 54 T HN 0.147 nan 8.240 nan 0.000 0.465 55 I N 3.031 123.525 120.570 -0.125 0.000 2.371 55 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 55 I C 1.076 177.141 176.117 -0.088 0.000 1.028 55 I CA -1.144 60.072 61.300 -0.140 0.000 1.345 55 I CB 1.119 39.054 38.000 -0.108 0.000 1.407 55 I HN 0.688 nan 8.210 nan 0.000 0.501 56 V N 7.749 127.601 119.914 -0.104 0.000 2.625 56 V HA -0.016 4.104 4.120 -0.000 0.000 0.305 56 V C 1.670 177.735 176.094 -0.048 0.000 1.055 56 V CA 1.027 63.282 62.300 -0.076 0.000 1.209 56 V CB 0.893 32.655 31.823 -0.101 0.000 0.877 56 V HN 1.047 nan 8.190 nan 0.000 0.489 57 G N 5.092 113.877 108.800 -0.024 0.000 2.476 57 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 57 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 57 G C 0.893 175.789 174.900 -0.007 0.000 1.164 57 G CA 0.983 46.077 45.100 -0.011 0.000 0.768 57 G HN 1.029 nan 8.290 nan 0.000 0.560 58 D N -0.666 119.732 120.400 -0.003 0.000 2.339 58 D HA 0.226 4.866 4.640 -0.000 0.000 0.217 58 D C 1.657 177.957 176.300 -0.000 0.000 1.050 58 D CA 0.462 54.466 54.000 0.006 0.000 0.856 58 D CB -0.674 40.139 40.800 0.022 0.000 0.922 58 D HN 0.527 nan 8.370 nan 0.000 0.518 59 G N 0.382 109.165 108.800 -0.028 0.000 2.225 59 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.267 59 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.267 59 G C 0.030 174.899 174.900 -0.052 0.000 1.024 59 G CA 0.544 45.614 45.100 -0.049 0.000 0.784 59 G HN 0.496 nan 8.290 nan 0.000 0.507 60 K N -1.806 118.568 120.400 -0.044 0.000 2.281 60 K HA 0.603 4.923 4.320 -0.000 0.000 0.242 60 K C 0.566 177.139 176.600 -0.045 0.000 0.971 60 K CA -1.079 55.218 56.287 0.016 0.000 0.834 60 K CB 1.213 33.765 32.500 0.088 0.000 1.181 60 K HN -0.002 nan 8.250 nan 0.000 0.435 61 Y N 0.368 120.698 120.300 0.050 0.000 2.201 61 Y HA 0.105 4.655 4.550 -0.000 0.000 0.292 61 Y C 1.115 177.065 175.900 0.085 0.000 1.119 61 Y CA 1.009 59.136 58.100 0.046 0.000 1.127 61 Y CB 0.564 39.048 38.460 0.040 0.000 1.019 61 Y HN 0.786 nan 8.280 nan 0.000 0.514 62 G N -0.689 108.292 108.800 0.302 0.000 2.026 62 G HA2 0.495 4.454 3.960 -0.000 0.000 0.208 62 G HA3 0.495 4.454 3.960 -0.000 0.000 0.208 62 G C -1.783 173.359 174.900 0.403 0.000 1.640 62 G CA -0.395 44.902 45.100 0.328 0.000 0.946 62 G HN 0.429 nan 8.290 nan 0.000 0.709 63 A N 2.366 125.410 122.820 0.374 0.000 2.594 63 A HA 0.923 5.243 4.320 -0.000 0.000 0.295 63 A C -0.410 177.028 177.584 -0.243 0.000 1.071 63 A CA -0.794 51.314 52.037 0.119 0.000 0.685 63 A CB 1.830 20.853 19.000 0.038 0.000 1.285 63 A HN 1.060 nan 8.150 nan 0.000 0.405 64 R N 1.547 121.535 120.500 -0.852 0.000 2.294 64 R HA 0.266 4.606 4.340 -0.000 0.000 0.319 64 R C -1.108 174.906 176.300 -0.477 0.000 0.984 64 R CA -0.463 55.001 56.100 -1.060 0.000 0.861 64 R CB 0.812 30.064 30.300 -1.747 0.000 1.104 64 R HN 0.828 nan 8.270 nan 0.000 0.451 65 D N 3.661 123.882 120.400 -0.297 0.000 2.339 65 D HA 0.075 4.714 4.640 -0.000 0.000 0.256 65 D C -0.726 175.481 176.300 -0.155 0.000 1.214 65 D CA 0.021 53.921 54.000 -0.166 0.000 0.877 65 D CB 1.031 41.775 40.800 -0.094 0.000 1.111 65 D HN 0.623 nan 8.370 nan 0.000 0.478 66 A N 3.359 126.102 122.820 -0.128 0.000 2.492 66 A HA 0.475 4.795 4.320 -0.000 0.000 0.254 66 A C 1.069 178.615 177.584 -0.063 0.000 1.091 66 A CA 1.001 52.980 52.037 -0.096 0.000 0.768 66 A CB -0.010 18.945 19.000 -0.074 0.000 1.028 66 A HN 0.916 nan 8.150 nan 0.000 0.498 67 D N 0.595 120.964 120.400 -0.052 0.000 2.511 67 D HA -0.236 4.404 4.640 -0.000 0.000 0.250 67 D C 1.469 177.751 176.300 -0.030 0.000 0.782 67 D CA 1.472 55.453 54.000 -0.033 0.000 1.711 67 D CB -1.747 nan 40.800 nan 0.000 1.347 67 D HN 1.029 nan 8.370 nan 0.000 0.692 68 T N -0.405 114.127 114.554 -0.037 0.000 3.043 68 T HA 0.326 4.676 4.350 -0.000 0.000 0.263 68 T C 2.172 176.857 174.700 -0.025 0.000 1.094 68 T CA 3.967 66.050 62.100 -0.028 0.000 1.127 68 T CB -0.594 68.255 68.868 -0.030 0.000 0.905 68 T HN 2.010 nan 8.240 nan 0.000 0.490 69 K N 0.165 120.532 120.400 -0.055 0.000 3.426 69 K HA -0.192 4.128 4.320 -0.000 0.000 0.315 69 K C 0.270 176.843 176.600 -0.045 0.000 1.293 69 K CA 1.616 57.863 56.287 -0.068 0.000 0.955 69 K CB -2.954 29.538 32.500 -0.012 0.000 1.238 69 K HN 0.683 nan 8.250 nan 0.000 0.441 70 I N -0.223 120.338 120.570 -0.016 0.000 2.395 70 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 70 I C 0.761 176.933 176.117 0.092 0.000 1.023 70 I CA -0.868 60.499 61.300 0.110 0.000 1.350 70 I CB 0.967 38.995 38.000 0.048 0.000 1.409 70 I HN 0.351 nan 8.210 nan 0.000 0.507 71 W N 6.445 127.909 121.300 0.273 0.000 2.316 71 W HA 0.195 4.855 4.660 -0.000 0.000 0.311 71 W C 0.468 177.113 176.519 0.210 0.000 1.217 71 W CA -0.189 57.269 57.345 0.189 0.000 1.199 71 W CB 0.629 30.144 29.460 0.092 0.000 1.202 71 W HN 0.523 nan 8.180 nan 0.000 0.528 72 N N 1.847 120.759 118.700 0.354 0.000 2.671 72 N HA 0.782 5.522 4.740 -0.000 0.000 0.303 72 N C 0.574 176.219 175.510 0.225 0.000 1.277 72 N CA 0.084 53.274 53.050 0.234 0.000 0.933 72 N CB 0.039 38.606 38.487 0.134 0.000 1.190 72 N HN 0.688 nan 8.380 nan 0.000 0.600 73 G N -0.789 108.094 108.800 0.138 0.000 2.645 73 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.246 73 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.246 73 G C 0.679 175.612 174.900 0.056 0.000 1.322 73 G CA 0.508 45.661 45.100 0.088 0.000 0.898 73 G HN 0.668 nan 8.290 nan 0.000 0.573 74 M N -0.617 118.985 119.600 0.003 0.000 2.159 74 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 74 M C 2.797 179.071 176.300 -0.044 0.000 1.063 74 M CA 2.068 57.346 55.300 -0.037 0.000 1.110 74 M CB -0.611 31.944 32.600 -0.074 0.000 1.374 74 M HN 0.382 nan 8.290 nan 0.000 0.411 75 V N 0.429 120.331 119.914 -0.020 0.000 2.287 75 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 75 V C 2.608 178.609 176.094 -0.155 0.000 1.053 75 V CA 2.251 64.465 62.300 -0.143 0.000 1.027 75 V CB -1.687 30.049 31.823 -0.145 0.000 0.646 75 V HN 0.638 nan 8.190 nan 0.000 0.447 76 G N -0.564 108.272 108.800 0.060 0.000 2.422 76 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 76 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 76 G C 1.442 176.427 174.900 0.140 0.000 1.146 76 G CA 0.763 45.976 45.100 0.187 0.000 0.769 76 G HN 0.571 nan 8.290 nan 0.000 0.547 77 E N 0.151 120.394 120.200 0.071 0.000 2.110 77 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 77 E C 2.566 179.143 176.600 -0.037 0.000 0.988 77 E CA 0.581 57.005 56.400 0.040 0.000 0.804 77 E CB -0.154 29.546 29.700 0.001 0.000 0.745 77 E HN 0.442 nan 8.360 nan 0.000 0.458 78 L N 0.373 121.522 121.223 -0.124 0.000 2.095 78 L HA -0.106 4.233 4.340 -0.000 0.000 0.204 78 L C 2.530 179.251 176.870 -0.247 0.000 1.080 78 L CA 0.455 55.184 54.840 -0.186 0.000 0.759 78 L CB -0.334 41.577 42.059 -0.247 0.000 0.914 78 L HN -0.025 nan 8.230 nan 0.000 0.439 79 V N -0.916 118.774 119.914 -0.374 0.000 2.343 79 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 79 V C 1.810 177.569 176.094 -0.558 0.000 1.051 79 V CA 1.762 63.724 62.300 -0.565 0.000 1.036 79 V CB -0.606 30.706 31.823 -0.852 0.000 0.654 79 V HN 0.371 nan 8.190 nan 0.000 0.451 80 Y N 0.195 120.466 120.300 -0.048 0.000 2.466 80 Y HA 0.455 5.005 4.550 -0.000 0.000 0.272 80 Y C 1.845 177.724 175.900 -0.034 0.000 1.169 80 Y CA 0.129 58.216 58.100 -0.022 0.000 1.285 80 Y CB -0.304 38.158 38.460 0.003 0.000 1.078 80 Y HN 0.302 nan 8.280 nan 0.000 0.523 81 G N 0.241 109.046 108.800 0.008 0.000 2.160 81 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.251 81 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.251 81 G C 1.272 176.175 174.900 0.006 0.000 1.008 81 G CA 0.443 45.537 45.100 -0.011 0.000 0.724 81 G HN 0.218 nan 8.290 nan 0.000 0.514 82 K N -0.363 120.052 120.400 0.026 0.000 2.296 82 K HA 0.468 4.788 4.320 -0.000 0.000 0.200 82 K C 1.275 177.868 176.600 -0.011 0.000 1.048 82 K CA 1.322 57.620 56.287 0.019 0.000 0.966 82 K CB 0.165 32.689 32.500 0.040 0.000 0.754 82 K HN 1.155 nan 8.250 nan 0.000 0.466 83 A N 0.627 123.426 122.820 -0.034 0.000 2.498 83 A HA 0.446 4.766 4.320 -0.000 0.000 0.298 83 A C -0.436 177.097 177.584 -0.085 0.000 1.075 83 A CA -0.659 51.344 52.037 -0.056 0.000 0.714 83 A CB 1.215 20.180 19.000 -0.060 0.000 1.299 83 A HN -0.061 nan 8.150 nan 0.000 0.407 84 D N 0.007 120.346 120.400 -0.101 0.000 2.327 84 D HA 0.213 4.853 4.640 -0.000 0.000 0.205 84 D C 0.101 176.303 176.300 -0.162 0.000 0.989 84 D CA 1.111 55.028 54.000 -0.138 0.000 0.873 84 D CB 0.774 41.475 40.800 -0.165 0.000 0.955 84 D HN 0.477 nan 8.370 nan 0.000 0.515 85 I N -0.391 120.092 120.570 -0.145 0.000 2.882 85 I HA 0.431 4.600 4.170 -0.000 0.000 0.298 85 I C -2.072 173.979 176.117 -0.110 0.000 1.462 85 I CA -0.833 60.383 61.300 -0.140 0.000 1.000 85 I CB 2.134 40.042 38.000 -0.153 0.000 1.340 85 I HN -0.203 nan 8.210 nan 0.000 0.462 86 A N 7.715 130.473 122.820 -0.104 0.000 2.319 86 A HA 0.778 5.097 4.320 -0.000 0.000 0.310 86 A C -1.113 176.449 177.584 -0.038 0.000 1.152 86 A CA -0.402 51.586 52.037 -0.081 0.000 0.783 86 A CB 0.697 19.640 19.000 -0.095 0.000 1.184 86 A HN 0.542 nan 8.150 nan 0.000 0.474 87 I N 2.682 123.221 120.570 -0.052 0.000 2.464 87 I HA 0.597 4.767 4.170 -0.000 0.000 0.277 87 I C 0.252 176.337 176.117 -0.053 0.000 1.040 87 I CA 0.049 61.318 61.300 -0.052 0.000 1.153 87 I CB 1.115 39.047 38.000 -0.113 0.000 1.274 87 I HN 0.789 nan 8.210 nan 0.000 0.469 88 A N 7.689 130.517 122.820 0.014 0.000 2.536 88 A HA 0.734 5.054 4.320 -0.000 0.000 0.293 88 A C -2.784 174.739 177.584 -0.101 0.000 1.119 88 A CA -0.913 51.087 52.037 -0.062 0.000 0.654 88 A CB 1.335 20.265 19.000 -0.117 0.000 1.291 88 A HN 0.334 nan 8.150 nan 0.000 0.439 89 P HA 0.292 nan 4.420 nan 0.000 0.226 89 P C -0.882 175.858 177.300 -0.933 0.000 1.783 89 P CA 0.171 62.482 63.100 -1.315 0.000 0.980 89 P CB -0.370 30.344 31.700 -1.643 0.000 1.967 90 L N 2.079 123.091 121.223 -0.351 0.000 2.257 90 L HA 0.334 4.674 4.340 -0.000 0.000 0.290 90 L C 0.105 177.028 176.870 0.090 0.000 1.044 90 L CA 0.069 54.931 54.840 0.037 0.000 0.810 90 L CB 0.893 43.096 42.059 0.240 0.000 1.193 90 L HN -0.039 nan 8.230 nan 0.000 0.425 91 T N 6.269 120.868 114.554 0.074 0.000 2.870 91 T HA 0.306 4.656 4.350 -0.000 0.000 0.300 91 T C 0.535 175.059 174.700 -0.294 0.000 0.989 91 T CA 0.061 62.161 62.100 0.001 0.000 1.139 91 T CB 0.071 68.924 68.868 -0.025 0.000 0.920 91 T HN 0.406 nan 8.240 nan 0.000 0.537 92 I N 4.537 124.754 120.570 -0.589 0.000 2.406 92 I HA 0.186 4.356 4.170 -0.000 0.000 0.293 92 I C 1.154 176.975 176.117 -0.494 0.000 1.101 92 I CA -0.171 60.485 61.300 -1.074 0.000 1.334 92 I CB -0.093 37.396 38.000 -0.851 0.000 1.421 92 I HN 0.707 nan 8.210 nan 0.000 0.513 93 T N 2.598 116.963 114.554 -0.315 0.000 2.916 93 T HA 0.351 4.700 4.350 -0.000 0.000 0.292 93 T C 0.555 175.252 174.700 -0.006 0.000 1.064 93 T CA -0.897 61.146 62.100 -0.095 0.000 1.011 93 T CB 2.039 70.906 68.868 -0.002 0.000 1.152 93 T HN 0.386 nan 8.240 nan 0.000 0.510 94 L N 2.620 123.848 121.223 0.009 0.000 2.017 94 L HA -0.010 4.329 4.340 -0.000 0.000 0.208 94 L C 2.648 179.572 176.870 0.089 0.000 1.073 94 L CA 2.492 57.355 54.840 0.038 0.000 0.745 94 L CB -0.909 41.162 42.059 0.020 0.000 0.894 94 L HN 0.773 nan 8.230 nan 0.000 0.432 95 V N -2.245 117.742 119.914 0.121 0.000 2.392 95 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 95 V C 2.571 178.825 176.094 0.266 0.000 1.059 95 V CA 2.020 64.446 62.300 0.210 0.000 1.051 95 V CB -1.120 30.845 31.823 0.236 0.000 0.658 95 V HN 0.486 nan 8.190 nan 0.000 0.455 96 R N 0.232 120.863 120.500 0.219 0.000 2.093 96 R HA -0.049 4.291 4.340 -0.000 0.000 0.224 96 R C 2.393 178.738 176.300 0.076 0.000 1.101 96 R CA 1.395 57.553 56.100 0.097 0.000 0.979 96 R CB -0.311 30.162 30.300 0.289 0.000 0.877 96 R HN 0.580 nan 8.270 nan 0.000 0.441 97 E N 1.190 121.509 120.200 0.198 0.000 2.338 97 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 97 E C 1.103 177.731 176.600 0.047 0.000 1.007 97 E CA 1.123 57.625 56.400 0.169 0.000 0.849 97 E CB 0.159 29.952 29.700 0.155 0.000 0.774 97 E HN 0.321 nan 8.360 nan 0.000 0.506 98 E N -0.941 119.282 120.200 0.038 0.000 2.358 98 E HA -0.073 4.277 4.350 -0.000 0.000 0.195 98 E C 1.619 178.198 176.600 -0.036 0.000 1.010 98 E CA 1.046 57.458 56.400 0.021 0.000 0.856 98 E CB 0.472 30.213 29.700 0.069 0.000 0.795 98 E HN 0.350 nan 8.360 nan 0.000 0.504 99 V N -1.681 118.153 119.914 -0.134 0.000 3.612 99 V HA 0.282 4.402 4.120 -0.000 0.000 0.268 99 V C 0.712 176.611 176.094 -0.326 0.000 1.365 99 V CA -0.325 61.820 62.300 -0.258 0.000 1.044 99 V CB -0.217 31.324 31.823 -0.470 0.000 0.820 99 V HN 0.110 nan 8.190 nan 0.000 0.444 100 I N -2.836 117.541 120.570 -0.322 0.000 3.174 100 I HA 0.748 4.918 4.170 -0.000 0.000 0.313 100 I C -1.591 174.353 176.117 -0.288 0.000 1.155 100 I CA -0.815 60.270 61.300 -0.359 0.000 0.977 100 I CB 2.242 39.929 38.000 -0.522 0.000 1.248 100 I HN -0.195 nan 8.210 nan 0.000 0.453 101 D N 1.630 121.852 120.400 -0.296 0.000 2.198 101 D HA 0.591 5.231 4.640 -0.000 0.000 0.247 101 D C -1.381 174.762 176.300 -0.262 0.000 1.010 101 D CA 0.199 54.095 54.000 -0.173 0.000 0.880 101 D CB 2.172 42.911 40.800 -0.102 0.000 1.209 101 D HN 0.310 nan 8.370 nan 0.000 0.451 102 F N 0.254 120.183 119.950 -0.034 0.000 2.551 102 F HA 0.231 4.758 4.527 -0.000 0.000 0.316 102 F C 0.964 176.767 175.800 0.006 0.000 1.089 102 F CA -0.778 57.215 58.000 -0.011 0.000 0.915 102 F CB 1.647 40.639 39.000 -0.014 0.000 1.186 102 F HN 0.146 nan 8.300 nan 0.000 0.456 103 S N 1.928 117.782 115.700 0.256 0.000 2.634 103 S HA 0.421 4.891 4.470 -0.000 0.000 0.261 103 S C -0.060 174.628 174.600 0.147 0.000 1.271 103 S CA -1.014 57.285 58.200 0.166 0.000 0.985 103 S CB 0.607 63.910 63.200 0.172 0.000 0.968 103 S HN 0.378 nan 8.310 nan 0.000 0.568 104 K N 1.715 122.172 120.400 0.095 0.000 2.336 104 K HA 0.280 4.600 4.320 -0.000 0.000 0.262 104 K C -2.352 174.283 176.600 0.058 0.000 0.992 104 K CA -1.862 54.455 56.287 0.050 0.000 0.927 104 K CB -0.528 31.993 32.500 0.035 0.000 0.956 104 K HN 0.527 nan 8.250 nan 0.000 0.495 105 P HA -0.028 nan 4.420 nan 0.000 0.265 105 P C 0.175 177.490 177.300 0.024 0.000 1.193 105 P CA 0.166 63.218 63.100 -0.079 0.000 0.765 105 P CB 0.108 31.707 31.700 -0.169 0.000 0.823 106 F N 1.053 121.052 119.950 0.082 0.000 2.749 106 F HA 0.486 5.013 4.527 -0.000 0.000 0.300 106 F C 0.561 176.437 175.800 0.127 0.000 1.103 106 F CA -0.421 57.645 58.000 0.110 0.000 1.342 106 F CB 0.153 39.246 39.000 0.154 0.000 1.098 106 F HN 0.125 nan 8.300 nan 0.000 0.586 107 M N 0.761 120.253 119.600 -0.180 0.000 2.322 107 M HA 0.472 4.951 4.480 -0.000 0.000 0.285 107 M C -1.637 174.454 176.300 -0.349 0.000 1.119 107 M CA -0.275 54.928 55.300 -0.160 0.000 0.953 107 M CB 1.968 34.527 32.600 -0.070 0.000 1.701 107 M HN -0.108 nan 8.290 nan 0.000 0.479 108 S N 5.525 121.067 115.700 -0.263 0.000 2.541 108 S HA 0.892 5.361 4.470 -0.000 0.000 0.283 108 S C -0.869 173.535 174.600 -0.326 0.000 1.196 108 S CA -0.771 57.259 58.200 -0.283 0.000 1.062 108 S CB 1.373 64.466 63.200 -0.178 0.000 1.009 108 S HN 0.606 nan 8.310 nan 0.000 0.502 109 L N -0.455 120.551 121.223 -0.361 0.000 2.963 109 L HA 1.020 5.360 4.340 -0.000 0.000 0.273 109 L C -0.489 176.208 176.870 -0.290 0.000 1.078 109 L CA -0.775 53.868 54.840 -0.329 0.000 0.970 109 L CB 0.926 42.717 42.059 -0.447 0.000 1.564 109 L HN 0.783 nan 8.230 nan 0.000 0.381 110 G N -0.201 108.448 108.800 -0.252 0.000 2.677 110 G HA2 0.604 4.563 3.960 -0.000 0.000 0.291 110 G HA3 0.604 4.563 3.960 -0.000 0.000 0.291 110 G C -1.361 173.378 174.900 -0.269 0.000 1.435 110 G CA -0.801 44.136 45.100 -0.272 0.000 0.826 110 G HN 0.645 nan 8.290 nan 0.000 0.491 111 I N 1.473 121.815 120.570 -0.381 0.000 2.692 111 I HA 0.345 4.515 4.170 -0.000 0.000 0.284 111 I C 0.914 176.895 176.117 -0.226 0.000 1.159 111 I CA 0.386 61.479 61.300 -0.345 0.000 1.423 111 I CB 1.229 38.882 38.000 -0.580 0.000 1.380 111 I HN 0.622 nan 8.210 nan 0.000 0.580 112 S N 6.026 121.646 115.700 -0.132 0.000 2.685 112 S HA 0.708 5.177 4.470 -0.000 0.000 0.282 112 S C -0.782 173.791 174.600 -0.044 0.000 1.159 112 S CA -0.970 57.187 58.200 -0.071 0.000 0.833 112 S CB 1.720 64.900 63.200 -0.033 0.000 1.151 112 S HN 0.391 nan 8.310 nan 0.000 0.485 113 I N 1.540 122.099 120.570 -0.019 0.000 2.378 113 I HA 0.411 4.581 4.170 -0.000 0.000 0.291 113 I C -0.329 175.800 176.117 0.021 0.000 0.992 113 I CA -0.492 60.800 61.300 -0.014 0.000 1.154 113 I CB 1.709 39.695 38.000 -0.023 0.000 1.315 113 I HN 0.633 nan 8.210 nan 0.000 0.448 114 M N 8.537 128.167 119.600 0.051 0.000 2.205 114 M HA 0.638 5.117 4.480 -0.000 0.000 0.344 114 M C -1.178 175.175 176.300 0.088 0.000 1.085 114 M CA -0.522 54.839 55.300 0.101 0.000 1.001 114 M CB 1.376 34.090 32.600 0.191 0.000 1.626 114 M HN 0.621 nan 8.290 nan 0.000 0.442 115 I N 1.145 121.758 120.570 0.071 0.000 2.892 115 I HA 0.650 4.820 4.170 -0.000 0.000 0.306 115 I C -1.034 175.123 176.117 0.068 0.000 1.078 115 I CA -1.192 60.144 61.300 0.059 0.000 1.032 115 I CB 1.775 39.795 38.000 0.033 0.000 1.229 115 I HN 0.590 nan 8.210 nan 0.000 0.435 116 K N 3.146 123.587 120.400 0.068 0.000 2.322 116 K HA 0.260 4.580 4.320 -0.000 0.000 0.283 116 K C -0.497 176.130 176.600 0.045 0.000 1.042 116 K CA -0.019 56.304 56.287 0.061 0.000 0.958 116 K CB 0.667 33.205 32.500 0.065 0.000 0.984 116 K HN 0.570 nan 8.250 nan 0.000 0.473 117 K N 2.630 123.053 120.400 0.039 0.000 2.530 117 K HA 0.026 4.345 4.320 -0.000 0.000 0.280 117 K C 0.784 177.400 176.600 0.027 0.000 1.004 117 K CA 1.314 57.619 56.287 0.031 0.000 1.071 117 K CB 0.079 32.595 32.500 0.027 0.000 0.876 117 K HN 0.939 nan 8.250 nan 0.000 0.487 118 G N 2.182 110.996 108.800 0.023 0.000 2.232 118 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.226 118 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.226 118 G C 0.218 175.129 174.900 0.018 0.000 0.996 118 G CA -0.084 45.027 45.100 0.019 0.000 0.626 118 G HN 0.579 nan 8.290 nan 0.000 0.509 119 T N 4.307 118.874 114.554 0.022 0.000 2.867 119 T HA 0.437 4.787 4.350 -0.000 0.000 0.297 119 T C -1.610 173.096 174.700 0.010 0.000 0.989 119 T CA 0.376 62.487 62.100 0.019 0.000 1.159 119 T CB 1.523 70.405 68.868 0.023 0.000 0.928 119 T HN 0.260 nan 8.240 nan 0.000 0.538 120 P HA 0.308 nan 4.420 nan 0.000 0.230 120 P C -0.950 176.346 177.300 -0.008 0.000 1.791 120 P CA -0.103 62.998 63.100 0.001 0.000 1.020 120 P CB -0.225 31.476 31.700 0.001 0.000 1.977 121 I N 1.266 121.829 120.570 -0.010 0.000 2.607 121 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 121 I C 0.839 176.946 176.117 -0.016 0.000 1.129 121 I CA -0.638 60.648 61.300 -0.023 0.000 1.042 121 I CB 1.883 39.860 38.000 -0.038 0.000 1.242 121 I HN 0.130 nan 8.210 nan 0.000 0.421 122 E N 3.336 123.526 120.200 -0.016 0.000 2.676 122 E HA 0.461 4.811 4.350 -0.000 0.000 0.225 122 E C 0.197 176.795 176.600 -0.004 0.000 0.944 122 E CA 0.534 56.929 56.400 -0.007 0.000 1.156 122 E CB 0.777 30.475 29.700 -0.003 0.000 1.117 122 E HN 0.730 nan 8.360 nan 0.000 0.523 123 S N -3.068 112.625 115.700 -0.012 0.000 2.636 123 S HA 0.684 5.154 4.470 -0.000 0.000 0.266 123 S C 1.227 175.823 174.600 -0.006 0.000 1.147 123 S CA 0.124 58.327 58.200 0.005 0.000 0.815 123 S CB 0.977 64.186 63.200 0.015 0.000 1.119 123 S HN 0.943 nan 8.310 nan 0.000 0.470 124 A N 0.449 123.301 122.820 0.055 0.000 1.968 124 A HA 0.278 4.598 4.320 -0.000 0.000 0.217 124 A C 2.201 179.809 177.584 0.039 0.000 1.169 124 A CA 1.947 54.035 52.037 0.084 0.000 0.638 124 A CB -1.809 17.394 19.000 0.339 0.000 0.812 124 A HN 1.377 nan 8.150 nan 0.000 0.446 125 E N 0.441 120.664 120.200 0.038 0.000 2.110 125 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 125 E C 1.589 178.175 176.600 -0.024 0.000 0.988 125 E CA 1.563 57.965 56.400 0.005 0.000 0.804 125 E CB -0.812 28.887 29.700 -0.003 0.000 0.745 125 E HN 0.635 nan 8.360 nan 0.000 0.458 126 D N 0.258 120.636 120.400 -0.036 0.000 2.097 126 D HA -0.077 4.563 4.640 -0.000 0.000 0.195 126 D C 2.110 178.356 176.300 -0.090 0.000 0.989 126 D CA 0.976 54.946 54.000 -0.050 0.000 0.827 126 D CB -0.310 40.463 40.800 -0.045 0.000 0.966 126 D HN 0.410 nan 8.370 nan 0.000 0.456 127 L N 0.898 122.022 121.223 -0.166 0.000 2.012 127 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 127 L C 2.569 179.302 176.870 -0.229 0.000 1.073 127 L CA 1.639 56.280 54.840 -0.331 0.000 0.748 127 L CB -0.640 40.978 42.059 -0.734 0.000 0.891 127 L HN 0.117 nan 8.230 nan 0.000 0.431 128 S N -0.643 114.976 115.700 -0.134 0.000 2.402 128 S HA -0.195 4.275 4.470 -0.000 0.000 0.229 128 S C 1.848 176.450 174.600 0.004 0.000 1.021 128 S CA 0.893 59.094 58.200 0.003 0.000 0.974 128 S CB -0.285 62.950 63.200 0.060 0.000 0.800 128 S HN 0.363 nan 8.310 nan 0.000 0.484 129 K N 0.964 121.352 120.400 -0.019 0.000 2.486 129 K HA 0.069 4.389 4.320 -0.000 0.000 0.194 129 K C 0.708 177.296 176.600 -0.021 0.000 1.033 129 K CA 0.420 56.698 56.287 -0.014 0.000 1.004 129 K CB 0.084 32.575 32.500 -0.016 0.000 0.798 129 K HN 0.744 nan 8.250 nan 0.000 0.495 130 Q N -2.503 117.277 119.800 -0.033 0.000 2.873 130 Q HA 0.513 4.853 4.340 -0.000 0.000 0.297 130 Q C 0.342 176.303 176.000 -0.065 0.000 1.064 130 Q CA -0.507 55.274 55.803 -0.037 0.000 0.816 130 Q CB 0.891 29.610 28.738 -0.032 0.000 1.481 130 Q HN -0.048 nan 8.270 nan 0.000 0.488 131 T N -2.490 112.026 114.554 -0.064 0.000 3.191 131 T HA 0.384 4.733 4.350 -0.000 0.000 0.285 131 T C 1.281 175.944 174.700 -0.061 0.000 0.887 131 T CA 0.590 62.625 62.100 -0.107 0.000 0.881 131 T CB -0.438 nan 68.868 nan 0.000 1.217 131 T HN 0.611 nan 8.240 nan 0.000 0.591 132 E N 0.961 121.146 120.200 -0.025 0.000 2.106 132 E HA 0.295 4.645 4.350 -0.000 0.000 0.192 132 E C 0.903 177.513 176.600 0.017 0.000 0.984 132 E CA 0.705 57.104 56.400 -0.001 0.000 0.806 132 E CB -0.462 29.240 29.700 0.004 0.000 0.750 132 E HN 0.780 nan 8.360 nan 0.000 0.458 133 I N 1.178 121.759 120.570 0.019 0.000 2.297 133 I HA 0.502 4.672 4.170 -0.000 0.000 0.291 133 I C 0.519 176.687 176.117 0.085 0.000 1.033 133 I CA -0.879 60.454 61.300 0.055 0.000 1.253 133 I CB 1.393 39.418 38.000 0.042 0.000 1.396 133 I HN 0.336 nan 8.210 nan 0.000 0.476 134 A N 7.233 130.122 122.820 0.115 0.000 2.366 134 A HA 0.631 4.951 4.320 -0.000 0.000 0.249 134 A C -0.783 176.863 177.584 0.104 0.000 1.084 134 A CA 0.104 52.220 52.037 0.132 0.000 0.794 134 A CB 0.363 19.520 19.000 0.261 0.000 1.034 134 A HN 0.733 nan 8.150 nan 0.000 0.491 135 Y N -2.466 117.855 120.300 0.036 0.000 2.558 135 Y HA 0.701 5.251 4.550 -0.000 0.000 0.333 135 Y C -0.103 175.753 175.900 -0.073 0.000 1.125 135 Y CA -0.474 57.464 58.100 -0.270 0.000 1.039 135 Y CB 0.597 38.930 38.460 -0.212 0.000 1.331 135 Y HN 1.172 nan 8.280 nan 0.000 0.456 136 G N 0.161 108.974 108.800 0.022 0.000 2.706 136 G HA2 0.653 4.613 3.960 -0.000 0.000 0.307 136 G HA3 0.653 4.613 3.960 -0.000 0.000 0.307 136 G C -1.298 173.773 174.900 0.286 0.000 1.307 136 G CA -0.414 44.740 45.100 0.091 0.000 0.790 136 G HN 1.236 nan 8.290 nan 0.000 0.503 137 T N -2.635 112.197 114.554 0.464 0.000 2.864 137 T HA 0.624 4.973 4.350 -0.000 0.000 0.289 137 T C -0.819 174.255 174.700 0.624 0.000 1.082 137 T CA -0.649 61.708 62.100 0.427 0.000 1.009 137 T CB 1.592 70.707 68.868 0.413 0.000 1.234 137 T HN 1.050 nan 8.240 nan 0.000 0.526 138 L N 2.394 123.876 121.223 0.432 0.000 2.433 138 L HA 0.357 4.697 4.340 -0.000 0.000 0.275 138 L C 0.058 177.112 176.870 0.306 0.000 1.128 138 L CA 0.100 55.190 54.840 0.416 0.000 0.875 138 L CB -0.479 41.757 42.059 0.296 0.000 1.171 138 L HN 0.751 nan 8.230 nan 0.000 0.463 139 D N 3.043 123.625 120.400 0.303 0.000 2.472 139 D HA 0.094 4.734 4.640 -0.000 0.000 0.237 139 D C 0.860 177.224 176.300 0.106 0.000 1.141 139 D CA 1.291 55.380 54.000 0.148 0.000 0.875 139 D CB 0.888 41.792 40.800 0.174 0.000 1.192 139 D HN 0.773 nan 8.370 nan 0.000 0.450 140 S N -0.067 115.652 115.700 0.032 0.000 2.765 140 S HA -0.107 4.363 4.470 -0.000 0.000 0.266 140 S C 0.623 175.271 174.600 0.080 0.000 1.302 140 S CA 0.985 59.220 58.200 0.059 0.000 1.274 140 S CB -1.457 61.804 63.200 0.101 0.000 1.559 140 S HN 0.787 nan 8.310 nan 0.000 0.658 141 G N 0.910 109.744 108.800 0.056 0.000 2.828 141 G HA2 0.580 4.539 3.960 -0.000 0.000 0.244 141 G HA3 0.580 4.539 3.960 -0.000 0.000 0.244 141 G C 0.842 175.736 174.900 -0.009 0.000 1.365 141 G CA 0.405 45.507 45.100 0.004 0.000 1.041 141 G HN 0.778 nan 8.290 nan 0.000 0.560 142 S N -1.437 114.233 115.700 -0.051 0.000 2.453 142 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 142 S C 2.004 176.594 174.600 -0.016 0.000 1.005 142 S CA 1.923 60.105 58.200 -0.032 0.000 0.949 142 S CB -0.417 62.750 63.200 -0.055 0.000 0.774 142 S HN 0.410 nan 8.310 nan 0.000 0.510 143 T N 2.167 116.712 114.554 -0.015 0.000 2.777 143 T HA 0.011 4.361 4.350 -0.000 0.000 0.266 143 T C 1.745 176.586 174.700 0.234 0.000 1.040 143 T CA 1.422 63.550 62.100 0.046 0.000 1.141 143 T CB -0.256 68.637 68.868 0.043 0.000 0.868 143 T HN 0.514 nan 8.240 nan 0.000 0.444 144 K N 0.697 121.210 120.400 0.188 0.000 2.097 144 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 144 K C 2.297 178.916 176.600 0.032 0.000 1.049 144 K CA 1.334 57.744 56.287 0.205 0.000 0.933 144 K CB -0.024 32.499 32.500 0.038 0.000 0.717 144 K HN 0.114 nan 8.250 nan 0.000 0.442 145 E N 0.123 120.301 120.200 -0.037 0.000 2.150 145 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 145 E C 1.579 178.084 176.600 -0.157 0.000 0.985 145 E CA 0.922 57.238 56.400 -0.141 0.000 0.814 145 E CB -0.306 29.348 29.700 -0.077 0.000 0.752 145 E HN 0.356 nan 8.360 nan 0.000 0.466 146 F N -0.331 119.475 119.950 -0.239 0.000 2.126 146 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 146 F C 1.563 177.113 175.800 -0.416 0.000 1.096 146 F CA 1.495 59.281 58.000 -0.357 0.000 1.255 146 F CB -0.325 38.375 39.000 -0.499 0.000 0.997 146 F HN 0.040 nan 8.300 nan 0.000 0.479 147 F N 0.385 120.274 119.950 -0.102 0.000 2.206 147 F HA -0.006 4.521 4.527 -0.000 0.000 0.298 147 F C 2.706 178.154 175.800 -0.586 0.000 1.090 147 F CA 1.503 59.427 58.000 -0.127 0.000 1.323 147 F CB -0.863 38.320 39.000 0.305 0.000 1.028 147 F HN -0.129 nan 8.300 nan 0.000 0.492 148 R N 0.312 120.235 120.500 -0.961 0.000 2.081 148 R HA -0.107 4.232 4.340 -0.000 0.000 0.235 148 R C 2.022 177.862 176.300 -0.765 0.000 1.131 148 R CA 1.180 56.289 56.100 -1.651 0.000 0.960 148 R CB 0.021 29.590 30.300 -1.219 0.000 0.856 148 R HN 0.048 nan 8.270 nan 0.000 0.436 149 R N 0.196 120.398 120.500 -0.496 0.000 2.276 149 R HA 0.114 4.454 4.340 -0.000 0.000 0.196 149 R C 0.741 176.868 176.300 -0.289 0.000 0.961 149 R CA 0.088 55.997 56.100 -0.319 0.000 1.024 149 R CB -0.233 29.919 30.300 -0.247 0.000 0.940 149 R HN 0.027 nan 8.270 nan 0.000 0.480 150 S N 1.086 116.561 115.700 -0.376 0.000 2.549 150 S HA 0.055 4.524 4.470 -0.000 0.000 0.286 150 S C 0.832 175.358 174.600 -0.123 0.000 1.314 150 S CA 0.106 58.114 58.200 -0.319 0.000 1.062 150 S CB 0.686 63.632 63.200 -0.423 0.000 0.865 150 S HN 0.155 nan 8.310 nan 0.000 0.498 151 K N 2.791 123.135 120.400 -0.094 0.000 2.358 151 K HA 0.256 4.576 4.320 -0.000 0.000 0.200 151 K C 0.514 177.092 176.600 -0.036 0.000 1.030 151 K CA 0.161 56.422 56.287 -0.042 0.000 1.097 151 K CB 0.326 32.800 32.500 -0.043 0.000 0.862 151 K HN 0.711 nan 8.250 nan 0.000 0.534 152 I N 1.182 121.723 120.570 -0.048 0.000 2.471 152 I HA 0.362 4.532 4.170 -0.000 0.000 0.286 152 I C 1.651 177.698 176.117 -0.116 0.000 1.079 152 I CA 0.027 61.260 61.300 -0.112 0.000 1.398 152 I CB -0.196 37.690 38.000 -0.190 0.000 1.403 152 I HN 0.270 nan 8.210 nan 0.000 0.530 153 A N 4.576 127.327 122.820 -0.115 0.000 1.884 153 A HA -0.130 4.189 4.320 -0.000 0.000 0.219 153 A C 2.205 179.759 177.584 -0.049 0.000 1.197 153 A CA 2.502 54.502 52.037 -0.062 0.000 0.637 153 A CB -1.022 17.941 19.000 -0.061 0.000 0.827 153 A HN 1.375 nan 8.150 nan 0.000 0.450 154 V N -1.006 118.801 119.914 -0.177 0.000 2.343 154 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 154 V C 2.374 178.552 176.094 0.140 0.000 1.051 154 V CA 2.135 64.373 62.300 -0.104 0.000 1.036 154 V CB -1.086 30.582 31.823 -0.258 0.000 0.654 154 V HN 0.542 nan 8.190 nan 0.000 0.451 155 F N 0.712 120.784 119.950 0.203 0.000 2.206 155 F HA -0.051 4.475 4.527 -0.000 0.000 0.298 155 F C 2.235 178.262 175.800 0.377 0.000 1.090 155 F CA 1.175 59.380 58.000 0.342 0.000 1.323 155 F CB -1.109 37.961 39.000 0.117 0.000 1.028 155 F HN 0.285 nan 8.300 nan 0.000 0.492 156 D N 0.358 120.977 120.400 0.365 0.000 2.117 156 D HA -0.175 4.464 4.640 -0.000 0.000 0.198 156 D C 2.215 178.728 176.300 0.356 0.000 0.982 156 D CA 1.218 55.424 54.000 0.345 0.000 0.828 156 D CB -0.073 40.845 40.800 0.197 0.000 0.967 156 D HN 0.162 nan 8.370 nan 0.000 0.464 157 K N -0.510 120.049 120.400 0.265 0.000 2.063 157 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 157 K C 2.168 178.951 176.600 0.305 0.000 1.048 157 K CA 1.195 57.616 56.287 0.224 0.000 0.928 157 K CB -0.092 32.501 32.500 0.155 0.000 0.713 157 K HN 0.188 nan 8.250 nan 0.000 0.442 158 M N -0.343 119.498 119.600 0.402 0.000 2.117 158 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 158 M C 2.065 178.636 176.300 0.452 0.000 1.065 158 M CA 1.640 57.231 55.300 0.485 0.000 1.114 158 M CB -0.461 32.420 32.600 0.468 0.000 1.361 158 M HN 0.433 nan 8.290 nan 0.000 0.408 159 W N 1.126 122.615 121.300 0.315 0.000 2.355 159 W HA -0.208 4.452 4.660 -0.000 0.000 0.309 159 W C 1.685 178.308 176.519 0.174 0.000 1.206 159 W CA 1.842 59.342 57.345 0.258 0.000 1.284 159 W CB -0.432 29.204 29.460 0.293 0.000 1.145 159 W HN 0.156 nan 8.180 nan 0.000 0.502 160 T N 0.485 115.021 114.554 -0.029 0.000 2.720 160 T HA -0.325 4.025 4.350 -0.000 0.000 0.268 160 T C 1.330 175.914 174.700 -0.192 0.000 1.037 160 T CA 2.131 64.130 62.100 -0.169 0.000 1.144 160 T CB -0.914 67.971 68.868 0.027 0.000 0.864 160 T HN 0.421 nan 8.240 nan 0.000 0.444 161 Y N 1.445 121.660 120.300 -0.141 0.000 2.133 161 Y HA -0.022 4.527 4.550 -0.000 0.000 0.287 161 Y C 2.287 178.005 175.900 -0.303 0.000 1.134 161 Y CA 1.170 59.160 58.100 -0.183 0.000 1.133 161 Y CB -0.507 37.873 38.460 -0.133 0.000 0.987 161 Y HN 0.090 nan 8.280 nan 0.000 0.502 162 M N 0.771 119.925 119.600 -0.744 0.000 2.080 162 M HA -0.217 4.263 4.480 -0.000 0.000 0.260 162 M C 2.321 178.226 176.300 -0.658 0.000 1.068 162 M CA 2.456 57.239 55.300 -0.861 0.000 1.109 162 M CB -0.410 31.985 32.600 -0.342 0.000 1.342 162 M HN 0.375 nan 8.290 nan 0.000 0.405 163 R N -0.601 119.502 120.500 -0.661 0.000 2.115 163 R HA -0.004 4.335 4.340 -0.000 0.000 0.230 163 R C 1.545 177.633 176.300 -0.353 0.000 1.111 163 R CA 1.725 57.493 56.100 -0.553 0.000 0.976 163 R CB -0.598 29.032 30.300 -1.117 0.000 0.870 163 R HN 0.113 nan 8.270 nan 0.000 0.445 164 S N 0.318 115.771 115.700 -0.411 0.000 2.575 164 S HA 0.314 4.784 4.470 -0.000 0.000 0.215 164 S C 0.568 174.985 174.600 -0.304 0.000 0.966 164 S CA -0.029 58.001 58.200 -0.284 0.000 0.911 164 S CB 0.606 63.675 63.200 -0.218 0.000 0.780 164 S HN 0.528 nan 8.310 nan 0.000 0.514 165 A N 2.064 124.594 122.820 -0.485 0.000 2.477 165 A HA 0.377 4.697 4.320 -0.000 0.000 0.246 165 A C 0.122 177.546 177.584 -0.268 0.000 1.078 165 A CA 0.133 51.885 52.037 -0.475 0.000 0.770 165 A CB 0.222 18.733 19.000 -0.816 0.000 1.011 165 A HN 0.402 nan 8.150 nan 0.000 0.494 166 E N 2.343 122.439 120.200 -0.172 0.000 2.263 166 E HA 0.405 4.755 4.350 -0.000 0.000 0.268 166 E C -2.298 174.255 176.600 -0.078 0.000 0.884 166 E CA -1.509 54.826 56.400 -0.107 0.000 0.766 166 E CB 1.512 31.166 29.700 -0.076 0.000 1.196 166 E HN 0.762 nan 8.360 nan 0.000 0.416 167 P HA 0.031 nan 4.420 nan 0.000 0.273 167 P C -0.058 177.178 177.300 -0.107 0.000 1.250 167 P CA -0.479 62.578 63.100 -0.072 0.000 0.793 167 P CB 0.782 32.446 31.700 -0.060 0.000 1.011 168 S N -0.451 115.199 115.700 -0.084 0.000 2.573 168 S HA -0.002 4.468 4.470 -0.000 0.000 0.297 168 S C 1.217 175.709 174.600 -0.180 0.000 1.280 168 S CA -0.197 57.942 58.200 -0.102 0.000 1.061 168 S CB -0.144 63.076 63.200 0.033 0.000 0.812 168 S HN 0.343 nan 8.310 nan 0.000 0.500 169 V N 3.343 123.022 119.914 -0.392 0.000 3.608 169 V HA 0.402 4.522 4.120 -0.000 0.000 0.269 169 V C 0.256 176.212 176.094 -0.230 0.000 1.245 169 V CA -0.075 62.046 62.300 -0.298 0.000 1.138 169 V CB -1.049 30.523 31.823 -0.418 0.000 0.841 169 V HN 0.614 nan 8.190 nan 0.000 0.451 170 F N 1.929 121.945 119.950 0.110 0.000 2.375 170 F HA 0.671 5.198 4.527 -0.000 0.000 0.333 170 F C 0.338 176.216 175.800 0.130 0.000 1.104 170 F CA -0.864 57.235 58.000 0.165 0.000 1.149 170 F CB 1.366 40.449 39.000 0.137 0.000 1.190 170 F HN 0.035 nan 8.300 nan 0.000 0.533 171 V N -0.595 119.540 119.914 0.369 0.000 2.864 171 V HA 0.815 4.935 4.120 -0.000 0.000 0.314 171 V C 0.572 176.790 176.094 0.208 0.000 1.073 171 V CA -0.753 61.672 62.300 0.208 0.000 0.956 171 V CB 1.096 32.987 31.823 0.113 0.000 1.023 171 V HN 0.830 nan 8.190 nan 0.000 0.435 172 R N 1.356 121.937 120.500 0.135 0.000 2.090 172 R HA 0.287 4.627 4.340 -0.000 0.000 0.228 172 R C 1.189 177.574 176.300 0.142 0.000 1.110 172 R CA 1.744 57.919 56.100 0.125 0.000 0.973 172 R CB -1.112 29.238 30.300 0.083 0.000 0.869 172 R HN 1.334 nan 8.270 nan 0.000 0.440 173 T N -5.784 108.848 114.554 0.130 0.000 2.896 173 T HA 0.364 4.714 4.350 -0.000 0.000 0.297 173 T C 0.861 175.654 174.700 0.154 0.000 1.108 173 T CA 0.156 62.344 62.100 0.145 0.000 1.004 173 T CB 1.769 70.697 68.868 0.099 0.000 1.159 173 T HN 0.026 nan 8.240 nan 0.000 0.499 174 T N 1.359 116.036 114.554 0.205 0.000 2.720 174 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 174 T C 2.381 177.140 174.700 0.100 0.000 1.037 174 T CA 1.892 64.135 62.100 0.239 0.000 1.144 174 T CB -0.863 68.168 68.868 0.273 0.000 0.864 174 T HN 0.863 nan 8.240 nan 0.000 0.444 175 A N 1.148 124.019 122.820 0.086 0.000 1.940 175 A HA -0.176 4.143 4.320 -0.000 0.000 0.219 175 A C 2.188 179.764 177.584 -0.014 0.000 1.176 175 A CA 2.009 54.073 52.037 0.045 0.000 0.631 175 A CB -0.600 18.431 19.000 0.051 0.000 0.814 175 A HN 0.635 nan 8.150 nan 0.000 0.446 176 E N -0.717 119.468 120.200 -0.025 0.000 2.106 176 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 176 E C 2.050 178.544 176.600 -0.177 0.000 0.984 176 E CA 0.875 57.234 56.400 -0.068 0.000 0.806 176 E CB -0.351 29.331 29.700 -0.030 0.000 0.750 176 E HN 0.535 nan 8.360 nan 0.000 0.458 177 G N 0.351 108.962 108.800 -0.314 0.000 2.402 177 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.216 177 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.216 177 G C 1.629 176.234 174.900 -0.492 0.000 1.162 177 G CA 0.772 45.406 45.100 -0.776 0.000 0.777 177 G HN 0.205 nan 8.290 nan 0.000 0.539 178 V N 1.545 121.306 119.914 -0.255 0.000 2.343 178 V HA -0.106 4.014 4.120 -0.000 0.000 0.247 178 V C 3.307 179.385 176.094 -0.027 0.000 1.051 178 V CA 1.982 64.254 62.300 -0.047 0.000 1.036 178 V CB -0.766 31.077 31.823 0.033 0.000 0.654 178 V HN 0.455 nan 8.190 nan 0.000 0.451 179 A N -0.119 122.670 122.820 -0.051 0.000 1.969 179 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 179 A C 2.388 179.940 177.584 -0.053 0.000 1.169 179 A CA 1.902 53.916 52.037 -0.038 0.000 0.635 179 A CB -0.522 18.454 19.000 -0.040 0.000 0.810 179 A HN 0.494 nan 8.150 nan 0.000 0.445 180 R N -0.508 119.927 120.500 -0.109 0.000 2.075 180 R HA -0.063 4.276 4.340 -0.000 0.000 0.232 180 R C 1.893 178.188 176.300 -0.008 0.000 1.126 180 R CA 1.581 57.577 56.100 -0.173 0.000 0.963 180 R CB -0.348 29.684 30.300 -0.446 0.000 0.858 180 R HN 0.282 nan 8.270 nan 0.000 0.435 181 V N 1.039 121.032 119.914 0.132 0.000 2.295 181 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 181 V C 2.332 178.496 176.094 0.116 0.000 1.049 181 V CA 1.968 64.407 62.300 0.231 0.000 1.024 181 V CB -0.479 31.468 31.823 0.205 0.000 0.648 181 V HN 0.380 nan 8.190 nan 0.000 0.447 182 R N 0.308 120.846 120.500 0.064 0.000 2.152 182 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 182 R C 2.231 178.549 176.300 0.029 0.000 1.117 182 R CA 1.714 57.838 56.100 0.041 0.000 0.981 182 R CB -0.298 30.017 30.300 0.024 0.000 0.870 182 R HN 0.582 nan 8.270 nan 0.000 0.451 183 K N 0.330 120.741 120.400 0.018 0.000 2.353 183 K HA 0.060 4.380 4.320 -0.000 0.000 0.195 183 K C 1.524 178.133 176.600 0.014 0.000 1.031 183 K CA 0.728 57.019 56.287 0.006 0.000 1.079 183 K CB 0.224 32.714 32.500 -0.016 0.000 0.857 183 K HN 0.299 nan 8.250 nan 0.000 0.535 184 S N 0.579 116.304 115.700 0.041 0.000 2.522 184 S HA -0.002 4.467 4.470 -0.000 0.000 0.227 184 S C 0.797 175.433 174.600 0.060 0.000 0.986 184 S CA 0.732 58.969 58.200 0.063 0.000 0.929 184 S CB -0.390 62.897 63.200 0.146 0.000 0.769 184 S HN 0.548 nan 8.310 nan 0.000 0.529 185 K N 0.390 120.820 120.400 0.050 0.000 3.117 185 K HA -0.165 4.155 4.320 -0.000 0.000 0.269 185 K C 0.813 177.443 176.600 0.049 0.000 1.098 185 K CA 0.254 56.566 56.287 0.041 0.000 0.785 185 K CB -2.241 30.278 32.500 0.030 0.000 1.242 185 K HN 0.974 nan 8.250 nan 0.000 0.491 186 G N -0.008 108.832 108.800 0.066 0.000 2.179 186 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.260 186 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.260 186 G C 0.558 175.504 174.900 0.076 0.000 0.977 186 G CA 0.564 45.703 45.100 0.065 0.000 0.641 186 G HN 0.220 nan 8.290 nan 0.000 0.533 187 K N -0.752 119.706 120.400 0.097 0.000 2.417 187 K HA 0.273 4.592 4.320 -0.000 0.000 0.196 187 K C -0.138 176.575 176.600 0.190 0.000 1.023 187 K CA -0.078 56.275 56.287 0.109 0.000 1.122 187 K CB 0.250 32.802 32.500 0.086 0.000 0.850 187 K HN 0.605 nan 8.250 nan 0.000 0.521 188 Y N 0.143 120.479 120.300 0.060 0.000 2.361 188 Y HA 0.455 5.004 4.550 -0.000 0.000 0.328 188 Y C -1.364 174.607 175.900 0.119 0.000 1.044 188 Y CA -1.221 56.932 58.100 0.088 0.000 1.085 188 Y CB 1.321 39.814 38.460 0.056 0.000 1.194 188 Y HN -0.015 nan 8.280 nan 0.000 0.438 189 A N 4.849 127.463 122.820 -0.344 0.000 2.320 189 A HA 0.683 5.003 4.320 -0.000 0.000 0.334 189 A C -2.350 175.006 177.584 -0.381 0.000 1.147 189 A CA -0.544 51.368 52.037 -0.207 0.000 0.820 189 A CB 0.864 19.805 19.000 -0.099 0.000 1.218 189 A HN 0.702 nan 8.150 nan 0.000 0.482 190 Y N 1.297 121.462 120.300 -0.225 0.000 2.361 190 Y HA 0.582 5.132 4.550 -0.000 0.000 0.337 190 Y C -1.152 174.753 175.900 0.009 0.000 0.965 190 Y CA -1.177 56.863 58.100 -0.099 0.000 1.091 190 Y CB 1.408 39.928 38.460 0.100 0.000 1.182 190 Y HN 0.549 nan 8.280 nan 0.000 0.450 191 L N 7.904 128.950 121.223 -0.296 0.000 2.265 191 L HA 0.586 4.926 4.340 -0.000 0.000 0.288 191 L C -0.559 176.024 176.870 -0.477 0.000 1.058 191 L CA -0.269 54.429 54.840 -0.238 0.000 0.809 191 L CB 0.544 42.589 42.059 -0.024 0.000 1.179 191 L HN 0.665 nan 8.230 nan 0.000 0.429 192 L N -0.291 120.744 121.223 -0.313 0.000 2.600 192 L HA 0.618 4.958 4.340 -0.000 0.000 0.257 192 L C -0.862 175.950 176.870 -0.096 0.000 1.048 192 L CA -1.121 53.568 54.840 -0.250 0.000 0.869 192 L CB 1.785 43.705 42.059 -0.232 0.000 1.482 192 L HN 0.336 nan 8.230 nan 0.000 0.408 193 E N 0.904 121.083 120.200 -0.036 0.000 2.415 193 E HA 0.034 4.384 4.350 -0.000 0.000 0.263 193 E C 0.953 177.577 176.600 0.041 0.000 0.995 193 E CA 0.528 56.918 56.400 -0.018 0.000 0.915 193 E CB 1.270 31.000 29.700 0.049 0.000 0.951 193 E HN 0.763 nan 8.360 nan 0.000 0.449 194 S N 2.187 117.878 115.700 -0.015 0.000 2.372 194 S HA -0.290 4.180 4.470 -0.000 0.000 0.227 194 S C 1.979 176.659 174.600 0.133 0.000 1.044 194 S CA 2.056 60.273 58.200 0.028 0.000 1.050 194 S CB -0.905 62.274 63.200 -0.035 0.000 0.901 194 S HN 0.730 nan 8.310 nan 0.000 0.447 195 T N -0.934 113.712 114.554 0.154 0.000 2.881 195 T HA -0.023 4.327 4.350 -0.000 0.000 0.270 195 T C 1.659 176.705 174.700 0.577 0.000 1.068 195 T CA 1.422 63.722 62.100 0.333 0.000 1.131 195 T CB -0.508 68.528 68.868 0.279 0.000 0.871 195 T HN 0.355 nan 8.240 nan 0.000 0.479 196 M N 2.059 121.910 119.600 0.419 0.000 2.193 196 M HA 0.157 4.637 4.480 -0.000 0.000 0.265 196 M C 2.003 178.504 176.300 0.336 0.000 1.071 196 M CA 1.132 56.656 55.300 0.374 0.000 1.140 196 M CB -0.955 31.836 32.600 0.318 0.000 1.369 196 M HN 0.131 nan 8.290 nan 0.000 0.423 197 N N 0.580 119.439 118.700 0.264 0.000 2.069 197 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 197 N C 1.515 177.163 175.510 0.231 0.000 1.031 197 N CA 1.996 55.174 53.050 0.213 0.000 0.852 197 N CB -0.187 38.389 38.487 0.147 0.000 1.018 197 N HN 0.568 nan 8.380 nan 0.000 0.423 198 E N -1.214 119.166 120.200 0.300 0.000 2.110 198 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 198 E C 1.724 178.547 176.600 0.371 0.000 0.988 198 E CA 0.945 57.561 56.400 0.360 0.000 0.804 198 E CB -0.254 29.711 29.700 0.442 0.000 0.745 198 E HN 0.484 nan 8.360 nan 0.000 0.458 199 Y N 1.471 121.894 120.300 0.206 0.000 2.114 199 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 199 Y C 1.959 177.798 175.900 -0.102 0.000 1.143 199 Y CA 1.352 59.315 58.100 -0.228 0.000 1.135 199 Y CB -0.118 37.971 38.460 -0.619 0.000 0.980 199 Y HN -0.050 nan 8.280 nan 0.000 0.499 200 I N 0.958 121.477 120.570 -0.084 0.000 2.361 200 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 200 I C 2.334 178.391 176.117 -0.100 0.000 1.133 200 I CA 1.717 62.933 61.300 -0.140 0.000 1.413 200 I CB -1.340 36.703 38.000 0.073 0.000 1.073 200 I HN 0.456 nan 8.210 nan 0.000 0.424 201 E N 0.632 120.831 120.200 -0.002 0.000 2.338 201 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 201 E C 1.236 177.837 176.600 0.003 0.000 1.007 201 E CA 0.726 57.146 56.400 0.033 0.000 0.849 201 E CB 0.285 30.044 29.700 0.099 0.000 0.774 201 E HN 0.416 nan 8.360 nan 0.000 0.506 202 Q N 0.451 120.212 119.800 -0.065 0.000 2.204 202 Q HA 0.128 4.468 4.340 -0.000 0.000 0.209 202 Q C -0.451 175.452 176.000 -0.162 0.000 0.861 202 Q CA 0.126 55.892 55.803 -0.061 0.000 0.971 202 Q CB 0.686 29.428 28.738 0.005 0.000 1.095 202 Q HN 0.033 nan 8.270 nan 0.000 0.486 203 R N 0.567 120.942 120.500 -0.209 0.000 2.664 203 R HA 0.435 4.775 4.340 -0.000 0.000 0.286 203 R C 0.091 176.331 176.300 -0.099 0.000 0.967 203 R CA -0.676 55.302 56.100 -0.204 0.000 0.933 203 R CB 1.281 31.398 30.300 -0.305 0.000 1.146 203 R HN -0.060 nan 8.270 nan 0.000 0.468 204 K N 2.631 122.990 120.400 -0.068 0.000 2.355 204 K HA 0.086 4.405 4.320 -0.000 0.000 0.270 204 K C -1.293 175.290 176.600 -0.028 0.000 1.003 204 K CA -1.048 55.218 56.287 -0.034 0.000 0.957 204 K CB 0.475 32.962 32.500 -0.022 0.000 0.939 204 K HN 0.341 nan 8.250 nan 0.000 0.482 205 P HA 0.035 nan 4.420 nan 0.000 0.258 205 P C -0.664 176.633 177.300 -0.004 0.000 1.319 205 P CA 0.085 63.181 63.100 -0.006 0.000 0.785 205 P CB -0.399 31.301 31.700 0.001 0.000 1.252 206 c N 0.972 119.566 118.600 -0.010 0.000 4.350 206 c HA -0.114 4.456 4.570 -0.000 0.000 0.302 206 c C 1.093 175.189 174.090 0.010 0.000 1.390 206 c CA 0.973 57.301 56.329 -0.002 0.000 2.016 206 c CB -3.055 39.457 42.510 0.002 0.000 1.271 206 c HN 0.526 nan 8.230 nan 0.000 0.760 207 D N -0.402 120.006 120.400 0.013 0.000 2.431 207 D HA 0.181 4.821 4.640 -0.000 0.000 0.213 207 D C 0.521 176.841 176.300 0.033 0.000 1.130 207 D CA 0.785 54.798 54.000 0.022 0.000 0.834 207 D CB 0.064 40.877 40.800 0.021 0.000 0.985 207 D HN 0.700 nan 8.370 nan 0.000 0.504 208 T N -1.720 112.856 114.554 0.037 0.000 2.930 208 T HA 0.743 5.092 4.350 -0.000 0.000 0.290 208 T C -0.017 174.715 174.700 0.054 0.000 1.052 208 T CA -0.963 61.169 62.100 0.053 0.000 1.017 208 T CB 2.320 71.230 68.868 0.069 0.000 1.137 208 T HN 0.239 nan 8.240 nan 0.000 0.511 209 M N -0.267 119.371 119.600 0.062 0.000 2.603 209 M HA 0.587 5.066 4.480 -0.000 0.000 0.275 209 M C -1.420 174.919 176.300 0.065 0.000 1.226 209 M CA -1.108 54.229 55.300 0.062 0.000 0.870 209 M CB 2.345 34.974 32.600 0.048 0.000 1.716 209 M HN 0.699 nan 8.290 nan 0.000 0.482 210 K N 2.284 122.725 120.400 0.068 0.000 2.234 210 K HA 0.649 4.969 4.320 -0.000 0.000 0.282 210 K C -1.158 175.466 176.600 0.041 0.000 1.039 210 K CA -0.609 55.715 56.287 0.060 0.000 0.928 210 K CB 1.196 33.739 32.500 0.072 0.000 1.039 210 K HN 0.714 nan 8.250 nan 0.000 0.470 211 V N 0.652 120.583 119.914 0.028 0.000 2.735 211 V HA 0.878 4.997 4.120 -0.000 0.000 0.310 211 V C 0.116 176.216 176.094 0.011 0.000 1.061 211 V CA 0.135 62.446 62.300 0.018 0.000 0.913 211 V CB 0.682 32.512 31.823 0.012 0.000 1.005 211 V HN 1.118 nan 8.190 nan 0.000 0.428 212 G N 2.378 111.184 108.800 0.011 0.000 2.760 212 G HA2 0.353 4.313 3.960 -0.000 0.000 0.246 212 G HA3 0.353 4.313 3.960 -0.000 0.000 0.246 212 G C 0.179 175.084 174.900 0.008 0.000 1.359 212 G CA 0.015 45.122 45.100 0.011 0.000 0.861 212 G HN 2.098 nan 8.290 nan 0.000 0.541 213 G N -0.728 108.078 108.800 0.011 0.000 2.535 213 G HA2 0.560 4.520 3.960 -0.000 0.000 0.303 213 G HA3 0.560 4.520 3.960 -0.000 0.000 0.303 213 G C -0.043 174.849 174.900 -0.013 0.000 1.237 213 G CA -0.255 44.846 45.100 0.000 0.000 0.986 213 G HN 0.822 nan 8.290 nan 0.000 0.494 214 N N -0.652 118.025 118.700 -0.039 0.000 2.518 214 N HA 0.133 4.873 4.740 -0.000 0.000 0.266 214 N C 1.081 176.536 175.510 -0.091 0.000 1.196 214 N CA -0.564 52.433 53.050 -0.088 0.000 0.947 214 N CB 1.611 40.028 38.487 -0.117 0.000 1.098 214 N HN 0.143 nan 8.380 nan 0.000 0.450 215 L N 0.590 121.699 121.223 -0.189 0.000 2.313 215 L HA 0.039 4.379 4.340 -0.000 0.000 0.214 215 L C 0.662 177.372 176.870 -0.266 0.000 1.119 215 L CA 1.162 55.862 54.840 -0.232 0.000 0.809 215 L CB -0.642 41.071 42.059 -0.576 0.000 0.933 215 L HN 0.670 nan 8.230 nan 0.000 0.449 216 D N -3.884 116.306 120.400 -0.349 0.000 2.768 216 D HA 0.389 5.029 4.640 -0.000 0.000 0.327 216 D C -0.896 175.270 176.300 -0.224 0.000 1.302 216 D CA -0.687 53.153 54.000 -0.267 0.000 0.897 216 D CB 1.099 41.642 40.800 -0.429 0.000 1.420 216 D HN -0.254 nan 8.370 nan 0.000 0.494 217 S N -1.007 114.587 115.700 -0.177 0.000 2.571 217 S HA 0.725 5.195 4.470 -0.000 0.000 0.284 217 S C -0.595 173.894 174.600 -0.184 0.000 1.128 217 S CA -0.898 57.200 58.200 -0.170 0.000 0.970 217 S CB 1.660 64.788 63.200 -0.119 0.000 1.039 217 S HN 0.710 nan 8.310 nan 0.000 0.485 218 K N 0.780 121.043 120.400 -0.228 0.000 2.412 218 K HA 0.835 5.154 4.320 -0.000 0.000 0.267 218 K C -0.641 175.776 176.600 -0.306 0.000 0.923 218 K CA -1.228 54.913 56.287 -0.243 0.000 0.747 218 K CB 0.720 33.072 32.500 -0.247 0.000 1.450 218 K HN 0.700 nan 8.250 nan 0.000 0.346 219 G N -0.401 108.196 108.800 -0.339 0.000 2.677 219 G HA2 0.548 4.508 3.960 -0.000 0.000 0.291 219 G HA3 0.548 4.508 3.960 -0.000 0.000 0.291 219 G C -2.108 172.557 174.900 -0.391 0.000 1.435 219 G CA -0.615 44.235 45.100 -0.417 0.000 0.826 219 G HN 0.271 nan 8.290 nan 0.000 0.491 220 Y N -0.226 119.764 120.300 -0.517 0.000 2.334 220 Y HA 0.719 5.269 4.550 -0.000 0.000 0.328 220 Y C 0.893 176.380 175.900 -0.689 0.000 1.130 220 Y CA -0.937 56.784 58.100 -0.632 0.000 1.163 220 Y CB 2.044 39.958 38.460 -0.909 0.000 1.207 220 Y HN 0.740 nan 8.280 nan 0.000 0.471 221 G N 2.441 111.196 108.800 -0.075 0.000 2.605 221 G HA2 0.592 4.552 3.960 -0.000 0.000 0.296 221 G HA3 0.592 4.552 3.960 -0.000 0.000 0.296 221 G C -1.422 173.818 174.900 0.568 0.000 1.304 221 G CA -0.838 44.404 45.100 0.237 0.000 0.941 221 G HN 0.373 nan 8.290 nan 0.000 0.475 222 I N 1.326 122.202 120.570 0.509 0.000 2.416 222 I HA 0.440 4.610 4.170 -0.000 0.000 0.288 222 I C 0.754 176.964 176.117 0.155 0.000 1.051 222 I CA -0.559 60.927 61.300 0.310 0.000 1.375 222 I CB 0.833 38.945 38.000 0.187 0.000 1.407 222 I HN 0.511 nan 8.210 nan 0.000 0.516 223 A N 5.753 128.552 122.820 -0.036 0.000 2.324 223 A HA 0.845 5.165 4.320 -0.000 0.000 0.330 223 A C 0.080 177.511 177.584 -0.255 0.000 1.165 223 A CA -0.356 51.474 52.037 -0.345 0.000 0.813 223 A CB 1.064 19.658 19.000 -0.676 0.000 1.197 223 A HN 0.781 nan 8.150 nan 0.000 0.484 224 T N -0.214 114.172 114.554 -0.279 0.000 2.896 224 T HA 0.753 5.103 4.350 -0.000 0.000 0.297 224 T C -3.208 171.347 174.700 -0.241 0.000 1.108 224 T CA -2.057 59.915 62.100 -0.214 0.000 1.004 224 T CB 1.547 70.325 68.868 -0.150 0.000 1.159 224 T HN 0.307 nan 8.240 nan 0.000 0.499 225 P HA 0.245 nan 4.420 nan 0.000 0.272 225 P C -0.373 176.824 177.300 -0.173 0.000 1.223 225 P CA -0.568 62.407 63.100 -0.208 0.000 0.784 225 P CB 0.390 31.987 31.700 -0.171 0.000 0.923 226 K N 1.421 121.719 120.400 -0.170 0.000 2.448 226 K HA 0.227 4.547 4.320 -0.000 0.000 0.278 226 K C 1.238 177.780 176.600 -0.096 0.000 1.009 226 K CA 1.113 57.325 56.287 -0.125 0.000 0.995 226 K CB -0.433 31.998 32.500 -0.115 0.000 0.917 226 K HN 0.862 nan 8.250 nan 0.000 0.481 227 G N 1.539 110.294 108.800 -0.075 0.000 2.159 227 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.256 227 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.256 227 G C 0.220 175.083 174.900 -0.062 0.000 0.977 227 G CA 0.425 45.489 45.100 -0.059 0.000 0.652 227 G HN 0.616 nan 8.290 nan 0.000 0.531 228 S N -0.070 115.584 115.700 -0.077 0.000 2.560 228 S HA 0.444 4.914 4.470 -0.000 0.000 0.284 228 S C 1.796 176.359 174.600 -0.062 0.000 1.327 228 S CA 1.038 59.189 58.200 -0.081 0.000 1.055 228 S CB 1.262 64.400 63.200 -0.104 0.000 0.868 228 S HN 1.185 nan 8.310 nan 0.000 0.506 229 S N 3.642 119.306 115.700 -0.061 0.000 2.428 229 S HA 0.032 4.502 4.470 -0.000 0.000 0.230 229 S C 1.602 176.180 174.600 -0.036 0.000 1.014 229 S CA 0.836 59.011 58.200 -0.043 0.000 0.957 229 S CB -0.459 62.715 63.200 -0.043 0.000 0.784 229 S HN 0.746 nan 8.310 nan 0.000 0.499 230 L N 0.736 121.922 121.223 -0.061 0.000 2.341 230 L HA 0.166 4.505 4.340 -0.000 0.000 0.214 230 L C 2.776 179.637 176.870 -0.014 0.000 1.115 230 L CA 0.604 55.416 54.840 -0.046 0.000 0.820 230 L CB -1.145 40.838 42.059 -0.126 0.000 0.944 230 L HN 0.445 nan 8.230 nan 0.000 0.452 231 G N 1.219 110.000 108.800 -0.031 0.000 2.649 231 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.220 231 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.220 231 G C 1.311 176.217 174.900 0.011 0.000 1.189 231 G CA 1.706 46.796 45.100 -0.016 0.000 0.777 231 G HN 0.416 nan 8.290 nan 0.000 0.602 232 N N 1.027 119.735 118.700 0.012 0.000 2.084 232 N HA 0.030 4.770 4.740 -0.000 0.000 0.190 232 N C 2.409 177.940 175.510 0.035 0.000 1.030 232 N CA 2.023 55.086 53.050 0.021 0.000 0.849 232 N CB -0.489 38.008 38.487 0.016 0.000 1.012 232 N HN 0.303 nan 8.380 nan 0.000 0.423 233 A N -0.120 122.727 122.820 0.045 0.000 1.933 233 A HA -0.042 4.277 4.320 -0.000 0.000 0.218 233 A C 2.410 180.039 177.584 0.075 0.000 1.175 233 A CA 1.451 53.526 52.037 0.065 0.000 0.628 233 A CB -0.846 18.207 19.000 0.089 0.000 0.814 233 A HN 0.205 nan 8.150 nan 0.000 0.444 234 V N 0.705 120.667 119.914 0.081 0.000 2.407 234 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 234 V C 2.414 178.547 176.094 0.064 0.000 1.055 234 V CA 2.302 64.653 62.300 0.086 0.000 1.049 234 V CB -1.001 30.870 31.823 0.080 0.000 0.662 234 V HN 0.762 nan 8.190 nan 0.000 0.455 235 N N 0.198 118.931 118.700 0.056 0.000 2.106 235 N HA -0.109 4.630 4.740 -0.000 0.000 0.188 235 N C 1.688 177.221 175.510 0.040 0.000 1.029 235 N CA 1.471 54.554 53.050 0.055 0.000 0.848 235 N CB -0.228 38.288 38.487 0.048 0.000 1.007 235 N HN 0.414 nan 8.380 nan 0.000 0.423 236 L N -0.310 120.932 121.223 0.032 0.000 2.131 236 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 236 L C 2.370 179.239 176.870 -0.002 0.000 1.092 236 L CA 1.119 55.971 54.840 0.019 0.000 0.759 236 L CB -0.688 41.385 42.059 0.024 0.000 0.903 236 L HN 0.251 nan 8.230 nan 0.000 0.435 237 A N -0.167 122.652 122.820 -0.001 0.000 1.898 237 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 237 A C 2.342 179.876 177.584 -0.084 0.000 1.181 237 A CA 1.473 53.473 52.037 -0.060 0.000 0.620 237 A CB -0.685 18.303 19.000 -0.019 0.000 0.819 237 A HN 0.180 nan 8.150 nan 0.000 0.442 238 V N 0.243 120.149 119.914 -0.013 0.000 2.343 238 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 238 V C 2.557 178.660 176.094 0.014 0.000 1.051 238 V CA 1.938 64.251 62.300 0.021 0.000 1.036 238 V CB -0.736 31.148 31.823 0.103 0.000 0.654 238 V HN 0.566 nan 8.190 nan 0.000 0.451 239 L N -0.370 120.859 121.223 0.010 0.000 2.056 239 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 239 L C 2.579 179.436 176.870 -0.021 0.000 1.078 239 L CA 1.789 56.632 54.840 0.005 0.000 0.749 239 L CB -0.608 41.456 42.059 0.008 0.000 0.901 239 L HN 0.311 nan 8.230 nan 0.000 0.433 240 K N 0.738 121.107 120.400 -0.052 0.000 2.025 240 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 240 K C 2.174 178.711 176.600 -0.105 0.000 1.049 240 K CA 1.213 57.452 56.287 -0.080 0.000 0.933 240 K CB -0.058 32.371 32.500 -0.119 0.000 0.714 240 K HN 0.198 nan 8.250 nan 0.000 0.438 241 L N 1.082 122.216 121.223 -0.148 0.000 2.083 241 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 241 L C 2.385 179.227 176.870 -0.046 0.000 1.083 241 L CA 1.185 55.946 54.840 -0.132 0.000 0.752 241 L CB -0.603 41.364 42.059 -0.154 0.000 0.899 241 L HN 0.329 nan 8.230 nan 0.000 0.433 242 N N 0.461 119.153 118.700 -0.014 0.000 2.106 242 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 242 N C 1.736 177.250 175.510 0.006 0.000 1.029 242 N CA 1.443 54.504 53.050 0.018 0.000 0.848 242 N CB 0.039 38.549 38.487 0.037 0.000 1.007 242 N HN 0.283 nan 8.380 nan 0.000 0.423 243 E N -0.602 119.595 120.200 -0.005 0.000 2.204 243 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 243 E C 1.246 177.844 176.600 -0.004 0.000 0.990 243 E CA 0.687 57.085 56.400 -0.004 0.000 0.821 243 E CB 0.050 29.746 29.700 -0.007 0.000 0.750 243 E HN 0.418 nan 8.360 nan 0.000 0.477 244 Q N -0.844 118.949 119.800 -0.012 0.000 2.403 244 Q HA 0.046 4.386 4.340 -0.000 0.000 0.203 244 Q C 1.161 177.163 176.000 0.004 0.000 0.932 244 Q CA 0.727 56.526 55.803 -0.005 0.000 0.945 244 Q CB 1.263 29.993 28.738 -0.014 0.000 1.045 244 Q HN 0.443 nan 8.270 nan 0.000 0.511 245 G N 1.138 109.942 108.800 0.008 0.000 2.205 245 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.261 245 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.261 245 G C 0.781 175.697 174.900 0.026 0.000 0.980 245 G CA 0.569 45.681 45.100 0.020 0.000 0.632 245 G HN 0.418 nan 8.290 nan 0.000 0.533 246 L N 0.755 121.986 121.223 0.013 0.000 2.042 246 L HA 0.085 4.425 4.340 -0.000 0.000 0.210 246 L C 2.747 179.632 176.870 0.025 0.000 1.076 246 L CA 2.699 57.545 54.840 0.011 0.000 0.749 246 L CB -0.390 41.658 42.059 -0.019 0.000 0.893 246 L HN 0.435 nan 8.230 nan 0.000 0.432 247 L N -0.753 120.493 121.223 0.039 0.000 2.046 247 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 247 L C 2.295 179.253 176.870 0.146 0.000 1.077 247 L CA 1.440 56.339 54.840 0.099 0.000 0.747 247 L CB -1.006 41.140 42.059 0.144 0.000 0.896 247 L HN 0.324 nan 8.230 nan 0.000 0.432 248 D N 0.200 120.660 120.400 0.100 0.000 2.117 248 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 248 D C 2.171 178.543 176.300 0.119 0.000 0.987 248 D CA 1.110 55.167 54.000 0.095 0.000 0.829 248 D CB -0.049 40.788 40.800 0.061 0.000 0.961 248 D HN 0.250 nan 8.370 nan 0.000 0.460 249 K N 0.332 120.792 120.400 0.101 0.000 2.032 249 K HA -0.074 4.246 4.320 -0.000 0.000 0.209 249 K C 2.324 179.017 176.600 0.154 0.000 1.048 249 K CA 0.649 56.998 56.287 0.103 0.000 0.927 249 K CB -0.132 32.409 32.500 0.069 0.000 0.712 249 K HN 0.126 nan 8.250 nan 0.000 0.441 250 L N 0.692 122.023 121.223 0.180 0.000 2.093 250 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 250 L C 2.574 179.797 176.870 0.589 0.000 1.085 250 L CA 1.214 56.240 54.840 0.310 0.000 0.755 250 L CB -0.372 41.697 42.059 0.016 0.000 0.904 250 L HN 0.203 nan 8.230 nan 0.000 0.435 251 K N 0.284 120.967 120.400 0.472 0.000 2.026 251 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 251 K C 1.964 178.771 176.600 0.344 0.000 1.048 251 K CA 1.386 57.843 56.287 0.284 0.000 0.929 251 K CB 0.052 32.453 32.500 -0.164 0.000 0.713 251 K HN 0.254 nan 8.250 nan 0.000 0.439 252 N N 1.398 120.269 118.700 0.283 0.000 2.104 252 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 252 N C 1.633 177.285 175.510 0.236 0.000 1.024 252 N CA 1.294 54.533 53.050 0.315 0.000 0.853 252 N CB -0.219 38.407 38.487 0.232 0.000 1.008 252 N HN 0.308 nan 8.380 nan 0.000 0.424 253 K N -0.036 120.458 120.400 0.157 0.000 2.009 253 K HA -0.150 4.169 4.320 -0.000 0.000 0.210 253 K C 1.616 178.099 176.600 -0.195 0.000 1.049 253 K CA 1.477 57.715 56.287 -0.081 0.000 0.929 253 K CB -0.208 32.165 32.500 -0.212 0.000 0.714 253 K HN 0.185 nan 8.250 nan 0.000 0.440 254 W N -0.938 120.536 121.300 0.290 0.000 2.863 254 W HA 0.073 4.733 4.660 -0.000 0.000 0.258 254 W C 1.849 178.425 176.519 0.095 0.000 1.298 254 W CA -0.517 56.942 57.345 0.191 0.000 1.451 254 W CB 0.092 29.662 29.460 0.182 0.000 1.107 254 W HN 0.218 nan 8.180 nan 0.000 0.641 255 W N -2.070 119.231 121.300 0.002 0.000 2.924 255 W HA -0.042 4.618 4.660 -0.000 0.000 0.273 255 W C 1.589 177.832 176.519 -0.460 0.000 1.046 255 W CA 0.778 57.932 57.345 -0.318 0.000 1.788 255 W CB -0.853 28.088 29.460 -0.865 0.000 1.127 255 W HN -0.159 nan 8.180 nan 0.000 0.571 256 Y N 0.524 121.036 120.300 0.353 0.000 2.441 256 Y HA -0.010 4.540 4.550 -0.000 0.000 0.288 256 Y C 1.992 177.951 175.900 0.099 0.000 1.118 256 Y CA 0.421 58.633 58.100 0.187 0.000 1.215 256 Y CB -1.146 37.412 38.460 0.163 0.000 1.118 256 Y HN -0.186 nan 8.280 nan 0.000 0.547 257 D N 0.680 121.189 120.400 0.180 0.000 2.149 257 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 257 D C 1.087 177.402 176.300 0.024 0.000 0.990 257 D CA 1.473 55.518 54.000 0.074 0.000 0.839 257 D CB -0.173 40.628 40.800 0.003 0.000 0.948 257 D HN 0.293 nan 8.370 nan 0.000 0.460 258 K N 0.276 120.678 120.400 0.004 0.000 2.446 258 K HA 0.253 4.573 4.320 -0.000 0.000 0.203 258 K C 0.743 177.346 176.600 0.005 0.000 1.027 258 K CA -0.266 56.011 56.287 -0.017 0.000 1.166 258 K CB 1.039 33.508 32.500 -0.053 0.000 0.869 258 K HN -0.033 nan 8.250 nan 0.000 0.504 259 G N 1.454 110.279 108.800 0.042 0.000 2.398 259 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.246 259 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.246 259 G C 0.068 174.978 174.900 0.017 0.000 1.289 259 G CA -0.307 44.815 45.100 0.037 0.000 0.869 259 G HN 0.292 nan 8.290 nan 0.000 0.543 260 E N 0.714 120.904 120.200 -0.017 0.000 2.476 260 E HA 0.118 4.468 4.350 -0.000 0.000 0.196 260 E C 0.336 176.934 176.600 -0.003 0.000 1.029 260 E CA -0.279 56.113 56.400 -0.014 0.000 0.896 260 E CB 0.397 30.077 29.700 -0.034 0.000 1.012 260 E HN 0.381 nan 8.360 nan 0.000 0.475 261 c N 0.000 118.606 118.600 0.011 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 0.017 0.000 1.963 261 c CB 0.000 42.520 42.510 0.017 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568