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 2fmd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANSVCFTFTD FESGQQDLIF QGDASVGSNK ALQLTKVDSK GNPQGGSVGR DATA SEQUENCE ALYTAPIRLW QSSSLVASFE TTFTFSISQG SSTPADALTF FIASPDTKIP DATA SEQUENCE SGSGGRLLGL FGSSNXXXXD NGVVSVEFDT YPNTDIGDPN YRHIGIDVNS DATA SEQUENCE IRSKAASKWD WQNGKTATAH ISYNSASKRL SVVSSYPNSS PVVVSFDVEL DATA SEQUENCE NNV?P?WVRV GFSATTGQYT QTNNILAWSF RSSLMG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.108 52.037 0.119 0.000 0.836 1 A CB 0.000 19.081 19.000 0.136 0.000 0.831 2 N N 0.401 119.107 118.700 0.010 0.000 2.396 2 N HA 0.089 4.803 4.740 -0.042 0.000 0.180 2 N C 0.438 175.937 175.510 -0.018 0.000 1.028 2 N CA 1.473 54.508 53.050 -0.026 0.000 0.893 2 N CB 0.138 38.613 38.487 -0.020 0.000 0.967 2 N HN 0.969 nan 8.380 nan 0.000 0.440 3 S N -1.540 114.165 115.700 0.008 0.000 2.537 3 S HA 0.642 5.087 4.470 -0.042 0.000 0.270 3 S C -1.304 173.319 174.600 0.039 0.000 1.142 3 S CA -0.903 57.302 58.200 0.008 0.000 0.870 3 S CB 1.973 65.166 63.200 -0.011 0.000 1.112 3 S HN -0.113 nan 8.310 nan 0.000 0.466 4 V N 1.050 120.989 119.914 0.041 0.000 3.000 4 V HA 0.799 4.893 4.120 -0.042 0.000 0.300 4 V C -1.351 174.746 176.094 0.005 0.000 1.251 4 V CA -0.214 62.135 62.300 0.081 0.000 0.972 4 V CB 1.397 33.336 31.823 0.192 0.000 1.065 4 V HN 1.634 nan 8.190 nan 0.000 0.431 5 C N 7.347 126.632 119.300 -0.025 0.000 2.880 5 C HA 0.974 5.409 4.460 -0.042 0.000 0.320 5 C C -1.550 173.359 174.990 -0.135 0.000 1.176 5 C CA -0.608 58.298 59.018 -0.186 0.000 1.390 5 C CB 0.917 28.557 27.740 -0.167 0.000 1.846 5 C HN 1.281 nan 8.230 nan 0.000 0.478 6 F N 2.082 121.872 119.950 -0.267 0.000 2.654 6 F HA 0.809 5.316 4.527 -0.033 0.000 0.308 6 F C -0.646 174.900 175.800 -0.423 0.000 1.108 6 F CA -0.727 57.023 58.000 -0.417 0.000 0.957 6 F CB 1.354 39.934 39.000 -0.700 0.000 1.309 6 F HN 0.443 nan 8.300 nan 0.000 0.446 7 T N 2.465 116.905 114.554 -0.190 0.000 2.921 7 T HA 0.607 4.931 4.350 -0.042 0.000 0.297 7 T C -1.696 172.855 174.700 -0.248 0.000 1.013 7 T CA -0.382 61.630 62.100 -0.147 0.000 0.990 7 T CB 1.047 69.866 68.868 -0.083 0.000 1.023 7 T HN 0.463 nan 8.240 nan 0.000 0.447 8 F N 2.211 122.215 119.950 0.090 0.000 2.427 8 F HA 0.334 4.843 4.527 -0.030 0.000 0.348 8 F C 1.767 177.494 175.800 -0.122 0.000 1.125 8 F CA -0.906 57.058 58.000 -0.061 0.000 0.989 8 F CB 1.758 40.697 39.000 -0.102 0.000 1.165 8 F HN 0.680 nan 8.300 nan 0.000 0.442 9 T N -2.093 112.472 114.554 0.017 0.000 3.054 9 T HA 0.181 4.506 4.350 -0.042 0.000 0.259 9 T C -0.035 174.627 174.700 -0.064 0.000 1.092 9 T CA 0.851 62.957 62.100 0.010 0.000 1.121 9 T CB -0.343 68.534 68.868 0.015 0.000 0.912 9 T HN 0.594 nan 8.240 nan 0.000 0.489 10 D N -0.632 119.641 120.400 -0.212 0.000 2.779 10 D HA 0.537 5.152 4.640 -0.042 0.000 0.331 10 D C -1.487 174.501 176.300 -0.521 0.000 1.331 10 D CA -1.008 52.829 54.000 -0.270 0.000 0.866 10 D CB 0.153 40.943 40.800 -0.017 0.000 1.409 10 D HN 0.126 nan 8.370 nan 0.000 0.486 11 F N -0.959 119.097 119.950 0.177 0.000 2.620 11 F HA 0.616 5.119 4.527 -0.041 0.000 0.320 11 F C -0.155 175.728 175.800 0.139 0.000 1.069 11 F CA -0.863 57.238 58.000 0.168 0.000 0.953 11 F CB 2.195 41.264 39.000 0.114 0.000 1.322 11 F HN 0.562 nan 8.300 nan 0.000 0.479 12 E N -0.882 119.528 120.200 0.350 0.000 2.392 12 E HA 0.528 4.853 4.350 -0.042 0.000 0.269 12 E C -1.211 175.499 176.600 0.182 0.000 0.924 12 E CA -1.217 55.312 56.400 0.215 0.000 0.784 12 E CB 1.901 31.703 29.700 0.170 0.000 1.292 12 E HN 0.376 nan 8.360 nan 0.000 0.447 13 S N 0.199 115.957 115.700 0.095 0.000 2.537 13 S HA 0.352 4.796 4.470 -0.042 0.000 0.286 13 S C 1.167 175.785 174.600 0.029 0.000 1.299 13 S CA 1.069 59.279 58.200 0.017 0.000 1.067 13 S CB -0.396 62.797 63.200 -0.012 0.000 0.864 13 S HN 1.135 nan 8.310 nan 0.000 0.494 14 G N 3.152 111.923 108.800 -0.049 0.000 2.184 14 G HA2 -0.318 3.617 3.960 -0.042 0.000 0.264 14 G HA3 -0.318 3.617 3.960 -0.042 0.000 0.264 14 G C 0.131 175.192 174.900 0.268 0.000 0.975 14 G CA 0.525 45.650 45.100 0.041 0.000 0.642 14 G HN 1.089 nan 8.290 nan 0.000 0.536 15 Q N 0.738 120.748 119.800 0.351 0.000 4.116 15 Q HA -0.097 4.218 4.340 -0.042 0.000 0.395 15 Q C 1.740 177.915 176.000 0.290 0.000 1.060 15 Q CA 1.514 57.537 55.803 0.367 0.000 1.343 15 Q CB -0.313 28.690 28.738 0.441 0.000 1.049 15 Q HN 0.745 nan 8.270 nan 0.000 0.477 16 Q N 2.051 121.969 119.800 0.197 0.000 2.248 16 Q HA -0.188 4.127 4.340 -0.042 0.000 0.208 16 Q C 0.462 176.489 176.000 0.045 0.000 0.984 16 Q CA 1.499 57.372 55.803 0.116 0.000 0.875 16 Q CB 0.107 28.894 28.738 0.083 0.000 0.910 16 Q HN 0.829 nan 8.270 nan 0.000 0.433 17 D N -0.581 119.860 120.400 0.068 0.000 2.370 17 D HA 0.094 4.709 4.640 -0.042 0.000 0.230 17 D C 0.035 176.236 176.300 -0.164 0.000 1.143 17 D CA 0.116 54.070 54.000 -0.077 0.000 0.834 17 D CB -0.109 40.697 40.800 0.010 0.000 0.944 17 D HN 0.108 nan 8.370 nan 0.000 0.504 18 L N 0.167 121.298 121.223 -0.154 0.000 2.370 18 L HA 0.491 4.806 4.340 -0.042 0.000 0.266 18 L C -0.278 176.324 176.870 -0.446 0.000 1.002 18 L CA -1.130 53.496 54.840 -0.358 0.000 0.818 18 L CB 2.667 44.354 42.059 -0.620 0.000 1.325 18 L HN -0.190 nan 8.230 nan 0.000 0.418 19 I N 2.118 122.441 120.570 -0.413 0.000 2.312 19 I HA 0.282 4.427 4.170 -0.042 0.000 0.290 19 I C -0.826 175.080 176.117 -0.353 0.000 1.008 19 I CA -0.248 60.892 61.300 -0.267 0.000 1.226 19 I CB 0.939 38.843 38.000 -0.160 0.000 1.371 19 I HN 0.292 nan 8.210 nan 0.000 0.468 20 F N 5.025 124.946 119.950 -0.048 0.000 2.404 20 F HA 0.446 4.948 4.527 -0.040 0.000 0.339 20 F C 0.410 176.183 175.800 -0.045 0.000 1.105 20 F CA -0.325 57.644 58.000 -0.052 0.000 1.087 20 F CB 1.066 40.033 39.000 -0.054 0.000 1.143 20 F HN 0.371 nan 8.300 nan 0.000 0.491 21 Q N 1.424 121.298 119.800 0.123 0.000 2.397 21 Q HA 0.598 4.913 4.340 -0.042 0.000 0.275 21 Q C 0.431 176.453 176.000 0.035 0.000 1.090 21 Q CA -0.585 55.250 55.803 0.054 0.000 0.809 21 Q CB 2.546 31.292 28.738 0.013 0.000 1.362 21 Q HN 0.892 nan 8.270 nan 0.000 0.431 22 G N 2.253 111.058 108.800 0.008 0.000 2.583 22 G HA2 -0.323 3.612 3.960 -0.042 0.000 0.292 22 G HA3 -0.323 3.612 3.960 -0.042 0.000 0.292 22 G C 0.013 174.908 174.900 -0.008 0.000 1.203 22 G CA 0.455 45.548 45.100 -0.011 0.000 0.987 22 G HN 0.752 nan 8.290 nan 0.000 0.554 23 D N 1.928 122.317 120.400 -0.018 0.000 2.349 23 D HA 0.394 5.008 4.640 -0.042 0.000 0.215 23 D C 1.585 177.872 176.300 -0.021 0.000 1.016 23 D CA 0.888 54.872 54.000 -0.027 0.000 0.870 23 D CB -0.263 40.517 40.800 -0.033 0.000 0.917 23 D HN 0.901 nan 8.370 nan 0.000 0.524 24 A N 1.226 124.058 122.820 0.020 0.000 2.567 24 A HA 0.324 4.618 4.320 -0.042 0.000 0.240 24 A C 0.792 178.386 177.584 0.018 0.000 1.053 24 A CA 0.376 52.457 52.037 0.074 0.000 0.755 24 A CB 0.081 19.187 19.000 0.177 0.000 0.978 24 A HN 0.214 nan 8.150 nan 0.000 0.507 25 S N 0.400 116.068 115.700 -0.054 0.000 2.636 25 S HA 0.611 5.056 4.470 -0.042 0.000 0.268 25 S C -1.104 173.421 174.600 -0.125 0.000 1.159 25 S CA -0.587 57.443 58.200 -0.283 0.000 0.815 25 S CB 0.937 63.987 63.200 -0.250 0.000 1.130 25 S HN 1.105 nan 8.310 nan 0.000 0.471 26 V N 1.470 121.294 119.914 -0.150 0.000 2.417 26 V HA 0.747 4.841 4.120 -0.042 0.000 0.291 26 V C 1.096 177.184 176.094 -0.009 0.000 1.024 26 V CA 0.187 62.479 62.300 -0.013 0.000 0.861 26 V CB 1.098 32.968 31.823 0.079 0.000 0.985 26 V HN 1.207 nan 8.190 nan 0.000 0.436 27 G N 2.195 111.009 108.800 0.024 0.000 2.557 27 G HA2 0.381 4.316 3.960 -0.042 0.000 0.292 27 G HA3 0.381 4.316 3.960 -0.042 0.000 0.292 27 G C 1.088 176.015 174.900 0.044 0.000 1.237 27 G CA 0.274 45.388 45.100 0.024 0.000 0.978 27 G HN 0.866 nan 8.290 nan 0.000 0.498 28 S N -1.214 114.507 115.700 0.035 0.000 2.469 28 S HA -0.173 4.271 4.470 -0.042 0.000 0.238 28 S C 1.575 176.208 174.600 0.054 0.000 0.998 28 S CA 1.295 59.518 58.200 0.040 0.000 0.957 28 S CB -0.604 62.613 63.200 0.028 0.000 0.764 28 S HN 0.799 nan 8.310 nan 0.000 0.514 29 N N 1.140 119.877 118.700 0.061 0.000 2.461 29 N HA 0.030 4.744 4.740 -0.042 0.000 0.188 29 N C 0.131 175.701 175.510 0.100 0.000 1.134 29 N CA 0.127 53.220 53.050 0.073 0.000 0.878 29 N CB -0.370 38.159 38.487 0.070 0.000 0.972 29 N HN 0.297 nan 8.380 nan 0.000 0.456 30 K N -1.141 119.330 120.400 0.118 0.000 3.281 30 K HA -0.173 4.122 4.320 -0.042 0.000 0.295 30 K C -0.664 176.093 176.600 0.262 0.000 1.233 30 K CA 0.422 56.812 56.287 0.171 0.000 0.866 30 K CB -1.645 30.937 32.500 0.137 0.000 1.265 30 K HN 0.499 nan 8.250 nan 0.000 0.482 31 A N 0.822 123.772 122.820 0.216 0.000 2.325 31 A HA 0.631 4.925 4.320 -0.042 0.000 0.333 31 A C -0.366 177.295 177.584 0.129 0.000 1.155 31 A CA -0.703 51.480 52.037 0.244 0.000 0.814 31 A CB 1.003 20.094 19.000 0.153 0.000 1.206 31 A HN 0.222 nan 8.150 nan 0.000 0.482 32 L N 1.662 122.865 121.223 -0.032 0.000 2.363 32 L HA 0.239 4.553 4.340 -0.042 0.000 0.286 32 L C 0.063 176.843 176.870 -0.150 0.000 1.106 32 L CA 0.569 55.227 54.840 -0.304 0.000 0.859 32 L CB -0.052 41.501 42.059 -0.844 0.000 1.223 32 L HN 0.673 nan 8.230 nan 0.000 0.446 33 Q N 5.592 125.351 119.800 -0.069 0.000 2.472 33 Q HA 0.156 4.471 4.340 -0.042 0.000 0.227 33 Q C 0.983 176.954 176.000 -0.049 0.000 1.156 33 Q CA -0.171 55.607 55.803 -0.041 0.000 0.924 33 Q CB 0.883 29.611 28.738 -0.018 0.000 1.354 33 Q HN 0.792 nan 8.270 nan 0.000 0.525 34 L N 0.840 122.021 121.223 -0.071 0.000 2.042 34 L HA -0.129 4.185 4.340 -0.042 0.000 0.210 34 L C 1.271 178.118 176.870 -0.039 0.000 1.076 34 L CA 1.178 55.981 54.840 -0.061 0.000 0.749 34 L CB -0.442 41.563 42.059 -0.090 0.000 0.893 34 L HN 0.572 nan 8.230 nan 0.000 0.432 35 T N -2.913 111.621 114.554 -0.034 0.000 2.940 35 T HA 0.275 4.599 4.350 -0.042 0.000 0.288 35 T C -0.257 174.430 174.700 -0.022 0.000 1.033 35 T CA -0.954 61.129 62.100 -0.029 0.000 1.033 35 T CB 2.182 71.035 68.868 -0.026 0.000 1.079 35 T HN -0.052 nan 8.240 nan 0.000 0.496 36 K N 1.036 121.421 120.400 -0.025 0.000 2.451 36 K HA 0.352 4.646 4.320 -0.042 0.000 0.280 36 K C -1.228 175.364 176.600 -0.013 0.000 1.020 36 K CA -0.280 55.993 56.287 -0.023 0.000 1.008 36 K CB 0.023 32.507 32.500 -0.027 0.000 0.917 36 K HN 0.482 nan 8.250 nan 0.000 0.478 37 V N 4.888 124.796 119.914 -0.010 0.000 2.577 37 V HA 0.087 4.182 4.120 -0.042 0.000 0.303 37 V C -0.552 175.540 176.094 -0.004 0.000 1.042 37 V CA -1.084 61.216 62.300 0.001 0.000 0.872 37 V CB 1.639 33.468 31.823 0.010 0.000 0.998 37 V HN 1.013 nan 8.190 nan 0.000 0.423 38 D N 2.945 123.344 120.400 -0.001 0.000 2.393 38 D HA 0.116 4.731 4.640 -0.042 0.000 0.246 38 D C 1.500 177.800 176.300 -0.000 0.000 1.275 38 D CA 0.231 54.229 54.000 -0.004 0.000 0.979 38 D CB 0.610 41.408 40.800 -0.003 0.000 1.101 38 D HN 0.487 nan 8.370 nan 0.000 0.505 39 S N -1.246 114.453 115.700 -0.002 0.000 2.402 39 S HA -0.264 4.181 4.470 -0.042 0.000 0.233 39 S C 1.968 176.572 174.600 0.005 0.000 1.030 39 S CA 1.594 59.794 58.200 0.000 0.000 1.003 39 S CB -1.205 61.994 63.200 -0.002 0.000 0.813 39 S HN 0.752 nan 8.310 nan 0.000 0.477 40 K N 0.880 121.284 120.400 0.007 0.000 2.459 40 K HA 0.489 4.783 4.320 -0.042 0.000 0.193 40 K C 1.553 178.162 176.600 0.015 0.000 1.030 40 K CA 0.850 57.143 56.287 0.010 0.000 1.026 40 K CB -1.395 31.110 32.500 0.010 0.000 0.809 40 K HN 1.438 nan 8.250 nan 0.000 0.504 41 G N 0.539 109.348 108.800 0.015 0.000 2.131 41 G HA2 -0.179 3.756 3.960 -0.042 0.000 0.223 41 G HA3 -0.179 3.756 3.960 -0.042 0.000 0.223 41 G C -0.352 174.564 174.900 0.026 0.000 0.990 41 G CA -0.062 45.051 45.100 0.022 0.000 0.671 41 G HN 0.517 nan 8.290 nan 0.000 0.521 42 N N 2.236 120.948 118.700 0.021 0.000 2.419 42 N HA 0.363 5.077 4.740 -0.042 0.000 0.264 42 N C -2.467 173.055 175.510 0.020 0.000 1.031 42 N CA -1.037 52.027 53.050 0.024 0.000 0.951 42 N CB 1.945 40.443 38.487 0.019 0.000 1.101 42 N HN 0.222 nan 8.380 nan 0.000 0.488 43 P HA 0.016 nan 4.420 nan 0.000 0.268 43 P C -0.537 176.768 177.300 0.008 0.000 1.204 43 P CA -0.122 62.991 63.100 0.021 0.000 0.768 43 P CB 0.969 32.690 31.700 0.035 0.000 0.842 44 Q N 1.369 121.166 119.800 -0.005 0.000 2.227 44 Q HA 0.464 4.779 4.340 -0.042 0.000 0.245 44 Q C 0.856 176.839 176.000 -0.028 0.000 0.926 44 Q CA -0.337 55.456 55.803 -0.016 0.000 0.895 44 Q CB 1.366 30.092 28.738 -0.021 0.000 1.230 44 Q HN 0.546 nan 8.270 nan 0.000 0.450 45 G N -0.719 108.056 108.800 -0.041 0.000 2.562 45 G HA2 0.407 4.341 3.960 -0.042 0.000 0.275 45 G HA3 0.407 4.341 3.960 -0.042 0.000 0.275 45 G C 0.480 175.342 174.900 -0.065 0.000 1.196 45 G CA -0.077 44.985 45.100 -0.064 0.000 0.908 45 G HN 0.789 nan 8.290 nan 0.000 0.524 46 G N -1.310 107.443 108.800 -0.078 0.000 2.341 46 G HA2 -0.124 3.811 3.960 -0.042 0.000 0.292 46 G HA3 -0.124 3.811 3.960 -0.042 0.000 0.292 46 G C 0.511 175.378 174.900 -0.057 0.000 1.021 46 G CA 0.917 45.975 45.100 -0.069 0.000 0.905 46 G HN 1.182 nan 8.290 nan 0.000 0.508 47 S N -1.640 114.028 115.700 -0.054 0.000 2.608 47 S HA 0.807 5.251 4.470 -0.042 0.000 0.291 47 S C -0.233 174.335 174.600 -0.053 0.000 1.146 47 S CA 0.011 58.182 58.200 -0.048 0.000 1.043 47 S CB 2.162 65.338 63.200 -0.040 0.000 1.037 47 S HN 1.484 nan 8.310 nan 0.000 0.520 48 V N 2.620 122.502 119.914 -0.053 0.000 2.891 48 V HA 0.862 4.957 4.120 -0.042 0.000 0.304 48 V C -0.316 175.744 176.094 -0.057 0.000 1.171 48 V CA 0.421 62.682 62.300 -0.065 0.000 0.943 48 V CB 1.504 33.284 31.823 -0.073 0.000 1.037 48 V HN 1.171 nan 8.190 nan 0.000 0.427 49 G N 5.701 114.462 108.800 -0.064 0.000 2.742 49 G HA2 0.783 4.718 3.960 -0.042 0.000 0.296 49 G HA3 0.783 4.718 3.960 -0.042 0.000 0.296 49 G C -1.757 173.111 174.900 -0.053 0.000 1.436 49 G CA -0.854 44.222 45.100 -0.041 0.000 0.928 49 G HN 0.802 nan 8.290 nan 0.000 0.520 50 R N -0.516 119.970 120.500 -0.023 0.000 2.774 50 R HA 0.831 5.146 4.340 -0.042 0.000 0.272 50 R C -1.151 175.144 176.300 -0.007 0.000 1.000 50 R CA -0.996 55.097 56.100 -0.011 0.000 0.906 50 R CB 2.569 32.860 30.300 -0.015 0.000 1.227 50 R HN 0.959 nan 8.270 nan 0.000 0.468 51 A N 2.225 125.020 122.820 -0.040 0.000 2.427 51 A HA 0.712 5.007 4.320 -0.042 0.000 0.298 51 A C -1.308 176.166 177.584 -0.184 0.000 1.036 51 A CA -0.644 51.273 52.037 -0.200 0.000 0.701 51 A CB 1.272 20.085 19.000 -0.312 0.000 1.250 51 A HN 0.519 nan 8.150 nan 0.000 0.412 52 L N 1.407 122.506 121.223 -0.207 0.000 2.370 52 L HA 0.444 4.759 4.340 -0.042 0.000 0.266 52 L C -0.722 176.119 176.870 -0.048 0.000 1.002 52 L CA -0.968 53.784 54.840 -0.148 0.000 0.818 52 L CB 1.900 43.850 42.059 -0.182 0.000 1.325 52 L HN 0.790 nan 8.230 nan 0.000 0.418 53 Y N 0.743 121.027 120.300 -0.027 0.000 2.526 53 Y HA -0.089 4.442 4.550 -0.031 0.000 0.330 53 Y C 1.569 177.387 175.900 -0.137 0.000 1.156 53 Y CA 0.845 58.871 58.100 -0.123 0.000 1.419 53 Y CB 1.382 39.639 38.460 -0.338 0.000 1.250 53 Y HN 0.748 nan 8.280 nan 0.000 0.540 54 T N 4.025 118.172 114.554 -0.677 0.000 2.699 54 T HA -0.129 4.195 4.350 -0.042 0.000 0.268 54 T C 0.666 175.163 174.700 -0.338 0.000 1.036 54 T CA 1.113 62.936 62.100 -0.461 0.000 1.147 54 T CB -0.518 68.087 68.868 -0.438 0.000 0.862 54 T HN 0.737 nan 8.240 nan 0.000 0.446 55 A N 2.204 124.774 122.820 -0.418 0.000 2.366 55 A HA 0.587 4.882 4.320 -0.042 0.000 0.272 55 A C -2.474 175.188 177.584 0.132 0.000 1.135 55 A CA -1.496 50.513 52.037 -0.048 0.000 0.804 55 A CB 0.356 19.420 19.000 0.105 0.000 1.064 55 A HN 0.343 nan 8.150 nan 0.000 0.499 56 P HA 0.326 nan 4.420 nan 0.000 0.271 56 P C -0.883 176.686 177.300 0.448 0.000 1.218 56 P CA 0.082 63.333 63.100 0.252 0.000 0.780 56 P CB 0.505 32.315 31.700 0.183 0.000 0.901 57 I N 2.066 122.860 120.570 0.373 0.000 2.433 57 I HA 0.351 4.496 4.170 -0.042 0.000 0.292 57 I C 0.496 176.603 176.117 -0.016 0.000 1.001 57 I CA -0.690 60.753 61.300 0.238 0.000 1.119 57 I CB 1.605 39.705 38.000 0.168 0.000 1.289 57 I HN 0.123 nan 8.210 nan 0.000 0.438 58 R N 4.685 124.906 120.500 -0.466 0.000 2.248 58 R HA 0.283 4.598 4.340 -0.042 0.000 0.337 58 R C 0.419 176.528 176.300 -0.318 0.000 1.106 58 R CA -0.016 55.518 56.100 -0.942 0.000 0.959 58 R CB 0.104 29.659 30.300 -1.242 0.000 1.075 58 R HN 0.644 nan 8.270 nan 0.000 0.480 59 L N 4.103 125.246 121.223 -0.134 0.000 2.341 59 L HA 0.330 4.644 4.340 -0.042 0.000 0.214 59 L C -0.508 176.488 176.870 0.211 0.000 1.115 59 L CA 0.843 55.736 54.840 0.089 0.000 0.820 59 L CB -0.007 42.129 42.059 0.127 0.000 0.944 59 L HN 0.664 nan 8.230 nan 0.000 0.452 60 W N -1.054 120.187 121.300 -0.100 0.000 3.118 60 W HA 0.521 5.155 4.660 -0.044 0.000 0.328 60 W C -1.256 175.206 176.519 -0.095 0.000 1.239 60 W CA -0.781 56.536 57.345 -0.047 0.000 1.176 60 W CB 0.955 30.422 29.460 0.011 0.000 1.433 60 W HN -0.177 nan 8.180 nan 0.000 0.562 61 Q N 2.096 121.324 119.800 -0.952 0.000 2.313 61 Q HA 0.233 4.547 4.340 -0.042 0.000 0.260 61 Q C 0.513 175.674 176.000 -1.399 0.000 0.972 61 Q CA 0.271 55.580 55.803 -0.823 0.000 0.886 61 Q CB 2.071 30.538 28.738 -0.452 0.000 1.373 61 Q HN 0.582 nan 8.270 nan 0.000 0.416 62 S N 1.339 116.346 115.700 -1.154 0.000 2.387 62 S HA -0.219 4.226 4.470 -0.042 0.000 0.230 62 S C 1.556 175.896 174.600 -0.435 0.000 1.035 62 S CA 1.932 59.638 58.200 -0.824 0.000 1.014 62 S CB -0.417 62.674 63.200 -0.182 0.000 0.836 62 S HN 0.718 nan 8.310 nan 0.000 0.466 63 S N 0.994 116.498 115.700 -0.327 0.000 2.515 63 S HA 0.147 4.592 4.470 -0.042 0.000 0.231 63 S C 0.829 175.311 174.600 -0.197 0.000 0.987 63 S CA 0.061 58.145 58.200 -0.194 0.000 0.936 63 S CB -0.608 62.512 63.200 -0.134 0.000 0.766 63 S HN 0.414 nan 8.310 nan 0.000 0.528 64 S N 1.773 117.294 115.700 -0.299 0.000 2.572 64 S HA 0.312 4.757 4.470 -0.042 0.000 0.279 64 S C 0.883 175.400 174.600 -0.138 0.000 1.341 64 S CA -0.542 57.523 58.200 -0.225 0.000 1.043 64 S CB 1.168 64.193 63.200 -0.292 0.000 0.887 64 S HN 0.362 nan 8.310 nan 0.000 0.516 65 L N 4.245 125.419 121.223 -0.082 0.000 2.068 65 L HA 0.339 4.654 4.340 -0.042 0.000 0.204 65 L C 0.451 177.312 176.870 -0.015 0.000 1.076 65 L CA 1.512 56.328 54.840 -0.039 0.000 0.753 65 L CB 0.077 42.114 42.059 -0.035 0.000 0.910 65 L HN 0.508 nan 8.230 nan 0.000 0.439 66 V N -0.783 119.116 119.914 -0.024 0.000 3.048 66 V HA 0.802 4.896 4.120 -0.042 0.000 0.303 66 V C -1.589 174.511 176.094 0.011 0.000 1.214 66 V CA -0.135 62.169 62.300 0.006 0.000 0.984 66 V CB 1.812 33.623 31.823 -0.019 0.000 1.054 66 V HN 0.307 nan 8.190 nan 0.000 0.430 67 A N 3.822 126.689 122.820 0.079 0.000 2.371 67 A HA 1.024 5.318 4.320 -0.042 0.000 0.311 67 A C -0.423 177.235 177.584 0.123 0.000 1.068 67 A CA 0.120 52.234 52.037 0.128 0.000 0.744 67 A CB 1.890 21.058 19.000 0.280 0.000 1.239 67 A HN 1.956 nan 8.150 nan 0.000 0.435 68 S N 0.494 116.259 115.700 0.108 0.000 2.596 68 S HA 0.910 5.355 4.470 -0.042 0.000 0.270 68 S C -0.837 173.840 174.600 0.129 0.000 1.155 68 S CA -0.596 57.638 58.200 0.055 0.000 0.827 68 S CB 1.409 64.560 63.200 -0.081 0.000 1.130 68 S HN 1.959 nan 8.310 nan 0.000 0.467 69 F N -1.048 118.912 119.950 0.017 0.000 2.668 69 F HA 0.914 5.411 4.527 -0.050 0.000 0.309 69 F C -1.387 174.314 175.800 -0.166 0.000 1.117 69 F CA -0.758 57.147 58.000 -0.158 0.000 0.951 69 F CB 1.177 40.143 39.000 -0.056 0.000 1.323 69 F HN 0.999 nan 8.300 nan 0.000 0.451 70 E N 0.535 120.671 120.200 -0.107 0.000 2.375 70 E HA 0.593 4.917 4.350 -0.042 0.000 0.280 70 E C -1.987 174.505 176.600 -0.180 0.000 0.972 70 E CA -1.025 55.268 56.400 -0.179 0.000 0.782 70 E CB 2.319 31.923 29.700 -0.160 0.000 1.229 70 E HN 0.880 nan 8.360 nan 0.000 0.439 71 T N 0.855 115.313 114.554 -0.159 0.000 2.956 71 T HA 0.569 4.893 4.350 -0.042 0.000 0.312 71 T C -1.503 173.214 174.700 0.028 0.000 1.151 71 T CA -0.198 61.922 62.100 0.034 0.000 1.024 71 T CB 1.801 70.802 68.868 0.223 0.000 1.140 71 T HN 0.710 nan 8.240 nan 0.000 0.473 72 T N 1.930 116.631 114.554 0.245 0.000 2.861 72 T HA 0.854 5.179 4.350 -0.042 0.000 0.287 72 T C -0.910 174.079 174.700 0.482 0.000 1.003 72 T CA -0.779 61.444 62.100 0.204 0.000 0.977 72 T CB 1.077 70.059 68.868 0.191 0.000 0.996 72 T HN 0.689 nan 8.240 nan 0.000 0.448 73 F N -1.041 119.110 119.950 0.335 0.000 2.654 73 F HA 0.794 5.293 4.527 -0.047 0.000 0.308 73 F C -0.593 175.351 175.800 0.239 0.000 1.108 73 F CA -1.158 57.059 58.000 0.361 0.000 0.957 73 F CB 1.141 40.390 39.000 0.415 0.000 1.309 73 F HN 0.773 nan 8.300 nan 0.000 0.446 74 T N 0.411 115.209 114.554 0.407 0.000 2.888 74 T HA 0.859 5.184 4.350 -0.042 0.000 0.284 74 T C -1.054 173.830 174.700 0.307 0.000 1.017 74 T CA -0.599 61.615 62.100 0.189 0.000 1.022 74 T CB 1.808 70.740 68.868 0.106 0.000 1.013 74 T HN 1.130 nan 8.240 nan 0.000 0.465 75 F N -1.271 118.733 119.950 0.091 0.000 2.668 75 F HA 0.824 5.324 4.527 -0.045 0.000 0.309 75 F C -0.840 175.035 175.800 0.126 0.000 1.117 75 F CA -1.194 56.847 58.000 0.067 0.000 0.951 75 F CB 1.551 40.547 39.000 -0.005 0.000 1.323 75 F HN 0.697 nan 8.300 nan 0.000 0.451 76 S N 2.171 118.052 115.700 0.302 0.000 2.532 76 S HA 0.818 5.262 4.470 -0.042 0.000 0.299 76 S C -1.336 173.497 174.600 0.388 0.000 1.105 76 S CA -0.549 57.813 58.200 0.270 0.000 1.018 76 S CB 0.892 64.194 63.200 0.170 0.000 1.021 76 S HN 0.668 nan 8.310 nan 0.000 0.483 77 I N 3.804 124.671 120.570 0.494 0.000 2.448 77 I HA 0.316 4.461 4.170 -0.042 0.000 0.281 77 I C -0.581 175.874 176.117 0.563 0.000 1.027 77 I CA -0.344 61.285 61.300 0.548 0.000 1.111 77 I CB 1.990 40.441 38.000 0.753 0.000 1.236 77 I HN 0.468 nan 8.210 nan 0.000 0.452 78 S N 5.833 121.749 115.700 0.359 0.000 2.498 78 S HA 0.324 4.768 4.470 -0.042 0.000 0.317 78 S C -0.353 174.409 174.600 0.271 0.000 1.090 78 S CA -0.802 57.583 58.200 0.308 0.000 1.089 78 S CB 1.459 64.764 63.200 0.175 0.000 0.997 78 S HN 0.627 nan 8.310 nan 0.000 0.470 79 Q N 1.816 121.812 119.800 0.327 0.000 2.392 79 Q HA 0.436 4.750 4.340 -0.042 0.000 0.262 79 Q C 0.909 176.987 176.000 0.130 0.000 1.003 79 Q CA -0.258 55.661 55.803 0.193 0.000 0.888 79 Q CB 0.354 29.219 28.738 0.212 0.000 1.260 79 Q HN 0.681 nan 8.270 nan 0.000 0.435 80 G N 1.692 110.547 108.800 0.092 0.000 2.662 80 G HA2 0.008 3.942 3.960 -0.042 0.000 0.207 80 G HA3 0.008 3.942 3.960 -0.042 0.000 0.207 80 G C 0.297 175.242 174.900 0.074 0.000 1.154 80 G CA 0.355 45.499 45.100 0.073 0.000 0.837 80 G HN 0.768 nan 8.290 nan 0.000 0.580 81 S N 0.564 116.316 115.700 0.087 0.000 2.645 81 S HA 0.328 4.772 4.470 -0.042 0.000 0.266 81 S C 1.740 176.382 174.600 0.070 0.000 1.258 81 S CA 0.526 58.789 58.200 0.106 0.000 0.990 81 S CB 1.520 64.849 63.200 0.216 0.000 0.967 81 S HN 0.629 nan 8.310 nan 0.000 0.556 82 S N -0.502 115.228 115.700 0.050 0.000 2.440 82 S HA -0.057 4.388 4.470 -0.042 0.000 0.240 82 S C 0.789 175.383 174.600 -0.010 0.000 1.014 82 S CA 1.235 59.449 58.200 0.023 0.000 0.980 82 S CB -0.690 62.517 63.200 0.011 0.000 0.775 82 S HN 0.906 nan 8.310 nan 0.000 0.499 83 T N 3.467 117.962 114.554 -0.099 0.000 2.848 83 T HA 0.525 4.849 4.350 -0.042 0.000 0.285 83 T C -3.118 171.496 174.700 -0.144 0.000 0.995 83 T CA -2.190 59.815 62.100 -0.158 0.000 0.970 83 T CB 1.963 70.633 68.868 -0.331 0.000 0.976 83 T HN 0.040 nan 8.240 nan 0.000 0.441 84 P HA 0.584 nan 4.420 nan 0.000 0.274 84 P C -1.382 175.842 177.300 -0.126 0.000 1.231 84 P CA -0.391 62.591 63.100 -0.196 0.000 0.790 84 P CB 1.159 32.516 31.700 -0.572 0.000 0.951 85 A N 1.467 124.233 122.820 -0.089 0.000 2.590 85 A HA 0.335 4.629 4.320 -0.042 0.000 0.294 85 A C -0.140 177.418 177.584 -0.044 0.000 1.046 85 A CA -0.482 51.519 52.037 -0.060 0.000 0.684 85 A CB 0.468 19.351 19.000 -0.196 0.000 1.279 85 A HN 0.470 nan 8.150 nan 0.000 0.415 86 D N -0.109 120.278 120.400 -0.022 0.000 2.463 86 D HA 0.489 5.104 4.640 -0.042 0.000 0.237 86 D C 0.670 177.000 176.300 0.050 0.000 1.013 86 D CA 1.625 55.639 54.000 0.023 0.000 0.910 86 D CB 1.202 42.011 40.800 0.015 0.000 1.080 86 D HN 1.434 nan 8.370 nan 0.000 0.498 87 A N -0.122 122.717 122.820 0.032 0.000 2.450 87 A HA 0.387 4.682 4.320 -0.042 0.000 0.300 87 A C -2.139 175.459 177.584 0.023 0.000 0.936 87 A CA -0.775 51.300 52.037 0.062 0.000 0.570 87 A CB -0.183 18.858 19.000 0.069 0.000 1.440 87 A HN 0.086 nan 8.150 nan 0.000 0.490 88 L N -2.509 118.733 121.223 0.032 0.000 2.341 88 L HA 1.078 5.393 4.340 -0.042 0.000 0.254 88 L C -0.186 176.729 176.870 0.074 0.000 1.040 88 L CA 0.008 54.833 54.840 -0.026 0.000 0.837 88 L CB 1.528 43.503 42.059 -0.139 0.000 1.425 88 L HN 1.777 nan 8.230 nan 0.000 0.414 89 T N -0.244 114.362 114.554 0.086 0.000 2.830 89 T HA 0.561 4.886 4.350 -0.042 0.000 0.322 89 T C -1.901 172.944 174.700 0.241 0.000 1.501 89 T CA -0.358 61.877 62.100 0.225 0.000 1.036 89 T CB 0.734 69.646 68.868 0.073 0.000 1.379 89 T HN 0.744 nan 8.240 nan 0.000 0.493 90 F N 5.729 125.768 119.950 0.148 0.000 2.404 90 F HA 0.778 5.281 4.527 -0.040 0.000 0.339 90 F C -0.952 174.868 175.800 0.033 0.000 1.105 90 F CA -1.167 56.730 58.000 -0.172 0.000 1.087 90 F CB 0.605 39.569 39.000 -0.059 0.000 1.143 90 F HN 0.620 nan 8.300 nan 0.000 0.491 91 F N 4.952 124.190 119.950 -1.188 0.000 2.643 91 F HA 0.816 5.320 4.527 -0.039 0.000 0.314 91 F C -2.044 173.211 175.800 -0.908 0.000 1.096 91 F CA -1.417 56.104 58.000 -0.797 0.000 0.953 91 F CB 1.418 40.130 39.000 -0.481 0.000 1.345 91 F HN 0.268 nan 8.300 nan 0.000 0.468 92 I N 2.190 122.419 120.570 -0.567 0.000 2.533 92 I HA 0.822 4.966 4.170 -0.042 0.000 0.290 92 I C -0.507 175.460 176.117 -0.251 0.000 1.056 92 I CA -0.831 60.145 61.300 -0.539 0.000 1.057 92 I CB 1.735 39.526 38.000 -0.348 0.000 1.240 92 I HN 1.055 nan 8.210 nan 0.000 0.423 93 A N 3.564 126.230 122.820 -0.256 0.000 2.529 93 A HA 0.750 5.045 4.320 -0.042 0.000 0.296 93 A C -0.722 176.829 177.584 -0.056 0.000 1.205 93 A CA -0.562 51.434 52.037 -0.069 0.000 0.671 93 A CB 1.234 20.268 19.000 0.057 0.000 1.301 93 A HN 0.510 nan 8.150 nan 0.000 0.450 94 S N 1.064 116.764 115.700 0.001 0.000 2.566 94 S HA 0.235 4.679 4.470 -0.042 0.000 0.280 94 S C -1.733 172.867 174.600 0.000 0.000 1.343 94 S CA -0.080 58.133 58.200 0.022 0.000 1.036 94 S CB 0.461 63.681 63.200 0.033 0.000 0.866 94 S HN 0.479 nan 8.310 nan 0.000 0.526 95 P HA -0.144 nan 4.420 nan 0.000 0.217 95 P C 0.765 178.051 177.300 -0.024 0.000 1.148 95 P CA 1.101 64.200 63.100 -0.003 0.000 0.828 95 P CB 0.010 31.719 31.700 0.015 0.000 0.783 96 D N -2.333 118.059 120.400 -0.014 0.000 2.336 96 D HA -0.008 4.606 4.640 -0.042 0.000 0.228 96 D C 0.252 176.547 176.300 -0.008 0.000 1.120 96 D CA 0.082 54.072 54.000 -0.016 0.000 0.839 96 D CB -1.117 39.674 40.800 -0.015 0.000 0.932 96 D HN -0.011 nan 8.370 nan 0.000 0.509 97 T N 0.441 114.995 114.554 -0.000 0.000 2.946 97 T HA 0.113 4.438 4.350 -0.042 0.000 0.312 97 T C -0.137 174.573 174.700 0.016 0.000 1.066 97 T CA 0.313 62.425 62.100 0.020 0.000 1.138 97 T CB 0.456 69.364 68.868 0.067 0.000 1.014 97 T HN 0.117 nan 8.240 nan 0.000 0.544 98 K N 3.498 123.898 120.400 0.000 0.000 2.480 98 K HA 0.449 4.743 4.320 -0.042 0.000 0.258 98 K C -0.440 176.131 176.600 -0.048 0.000 0.990 98 K CA -1.023 55.255 56.287 -0.016 0.000 0.857 98 K CB 1.636 34.125 32.500 -0.018 0.000 1.384 98 K HN 0.545 nan 8.250 nan 0.000 0.446 99 I N 3.564 124.096 120.570 -0.063 0.000 2.752 99 I HA -0.022 4.122 4.170 -0.042 0.000 0.286 99 I C -1.998 174.071 176.117 -0.081 0.000 1.180 99 I CA -1.206 60.034 61.300 -0.100 0.000 1.404 99 I CB -0.294 37.654 38.000 -0.087 0.000 1.389 99 I HN 0.192 nan 8.210 nan 0.000 0.549 100 P HA 0.005 nan 4.420 nan 0.000 0.269 100 P C -0.229 177.044 177.300 -0.046 0.000 1.209 100 P CA -0.185 62.880 63.100 -0.058 0.000 0.776 100 P CB 0.625 32.292 31.700 -0.056 0.000 0.876 101 S N 1.861 117.544 115.700 -0.028 0.000 2.549 101 S HA 0.359 4.804 4.470 -0.042 0.000 0.283 101 S C 1.314 175.902 174.600 -0.020 0.000 1.320 101 S CA 0.708 58.894 58.200 -0.024 0.000 1.058 101 S CB -1.068 62.121 63.200 -0.017 0.000 0.882 101 S HN 0.893 nan 8.310 nan 0.000 0.498 102 G N 3.053 111.839 108.800 -0.024 0.000 2.179 102 G HA2 -0.274 3.660 3.960 -0.042 0.000 0.257 102 G HA3 -0.274 3.660 3.960 -0.042 0.000 0.257 102 G C 0.563 175.452 174.900 -0.018 0.000 1.010 102 G CA 0.685 45.773 45.100 -0.019 0.000 0.736 102 G HN 1.519 nan 8.290 nan 0.000 0.513 103 S N -0.678 115.002 115.700 -0.033 0.000 2.634 103 S HA 0.527 4.972 4.470 -0.042 0.000 0.221 103 S C 1.464 176.033 174.600 -0.052 0.000 0.952 103 S CA 0.657 58.832 58.200 -0.042 0.000 0.930 103 S CB 0.595 63.743 63.200 -0.086 0.000 0.780 103 S HN 1.494 nan 8.310 nan 0.000 0.498 104 G N 0.658 109.431 108.800 -0.045 0.000 2.684 104 G HA2 0.449 4.383 3.960 -0.042 0.000 0.255 104 G HA3 0.449 4.383 3.960 -0.042 0.000 0.255 104 G C 0.994 175.872 174.900 -0.037 0.000 1.219 104 G CA -0.133 44.937 45.100 -0.049 0.000 0.901 104 G HN 1.004 nan 8.290 nan 0.000 0.548 105 G N 0.866 109.640 108.800 -0.045 0.000 2.685 105 G HA2 -0.439 3.495 3.960 -0.042 0.000 0.329 105 G HA3 -0.439 3.495 3.960 -0.042 0.000 0.329 105 G C 1.599 176.498 174.900 -0.002 0.000 1.271 105 G CA 1.971 47.049 45.100 -0.036 0.000 1.003 105 G HN 1.421 nan 8.290 nan 0.000 0.549 106 R N 0.904 121.423 120.500 0.031 0.000 2.303 106 R HA 0.132 4.447 4.340 -0.042 0.000 0.225 106 R C 2.199 178.536 176.300 0.062 0.000 1.114 106 R CA 1.832 57.975 56.100 0.072 0.000 1.007 106 R CB -0.405 29.953 30.300 0.096 0.000 0.861 106 R HN 0.502 nan 8.270 nan 0.000 0.471 107 L N 1.015 122.260 121.223 0.037 0.000 2.592 107 L HA 0.209 4.523 4.340 -0.042 0.000 0.227 107 L C 0.630 177.495 176.870 -0.008 0.000 1.127 107 L CA -0.098 54.776 54.840 0.057 0.000 0.884 107 L CB -0.093 41.999 42.059 0.055 0.000 1.065 107 L HN 0.203 nan 8.230 nan 0.000 0.457 108 L N 0.398 121.597 121.223 -0.040 0.000 4.137 108 L HA -0.322 3.993 4.340 -0.042 0.000 0.421 108 L C 1.246 177.995 176.870 -0.203 0.000 1.162 108 L CA 0.438 55.217 54.840 -0.101 0.000 0.978 108 L CB -2.458 39.546 42.059 -0.091 0.000 1.957 108 L HN 0.573 nan 8.230 nan 0.000 0.978 109 G N -1.016 107.670 108.800 -0.190 0.000 2.166 109 G HA2 -0.341 3.594 3.960 -0.042 0.000 0.260 109 G HA3 -0.341 3.594 3.960 -0.042 0.000 0.260 109 G C 0.700 175.351 174.900 -0.415 0.000 0.986 109 G CA 0.677 45.627 45.100 -0.250 0.000 0.683 109 G HN 0.440 nan 8.290 nan 0.000 0.527 110 L N -2.128 118.783 121.223 -0.520 0.000 2.286 110 L HA 0.453 4.768 4.340 -0.042 0.000 0.203 110 L C 0.828 177.135 176.870 -0.938 0.000 1.068 110 L CA 0.455 54.751 54.840 -0.908 0.000 0.811 110 L CB 0.075 41.411 42.059 -1.206 0.000 0.989 110 L HN 0.153 nan 8.230 nan 0.000 0.467 111 F N -1.514 118.356 119.950 -0.132 0.000 2.577 111 F HA 0.496 4.998 4.527 -0.042 0.000 0.318 111 F C 1.001 176.758 175.800 -0.071 0.000 1.065 111 F CA -0.955 56.993 58.000 -0.088 0.000 0.929 111 F CB 1.326 40.285 39.000 -0.070 0.000 1.237 111 F HN -0.279 nan 8.300 nan 0.000 0.468 112 G N -0.300 108.582 108.800 0.137 0.000 3.088 112 G HA2 0.239 4.173 3.960 -0.042 0.000 0.217 112 G HA3 0.239 4.173 3.960 -0.042 0.000 0.217 112 G C -0.042 174.891 174.900 0.055 0.000 1.159 112 G CA 0.240 45.375 45.100 0.059 0.000 0.760 112 G HN 0.498 nan 8.290 nan 0.000 0.550 113 S N -0.661 115.086 115.700 0.078 0.000 2.549 113 S HA 0.460 4.905 4.470 -0.042 0.000 0.280 113 S C 0.874 175.474 174.600 -0.000 0.000 1.109 113 S CA 0.206 58.420 58.200 0.024 0.000 0.905 113 S CB 1.732 64.931 63.200 -0.002 0.000 1.081 113 S HN 0.265 nan 8.310 nan 0.000 0.477 114 S N 1.987 117.676 115.700 -0.020 0.000 2.597 114 S HA 0.240 4.684 4.470 -0.042 0.000 0.224 114 S C 0.939 175.492 174.600 -0.078 0.000 0.955 114 S CA 0.201 58.378 58.200 -0.039 0.000 0.933 114 S CB -1.500 61.691 63.200 -0.016 0.000 0.788 114 S HN 1.058 nan 8.310 nan 0.000 0.488 121 N N 0.095 118.820 118.700 0.041 0.000 2.286 121 N HA 0.534 5.249 4.740 -0.042 0.000 0.245 121 N C 0.968 176.513 175.510 0.057 0.000 1.363 121 N CA 0.832 53.908 53.050 0.044 0.000 0.822 121 N CB 0.760 39.270 38.487 0.040 0.000 1.345 121 N HN 0.940 nan 8.380 nan 0.000 0.494 122 G N -0.420 108.413 108.800 0.054 0.000 2.544 122 G HA2 0.637 4.571 3.960 -0.042 0.000 0.242 122 G HA3 0.637 4.571 3.960 -0.042 0.000 0.242 122 G C 0.132 175.082 174.900 0.084 0.000 1.247 122 G CA 0.638 45.778 45.100 0.067 0.000 0.840 122 G HN 1.363 nan 8.290 nan 0.000 0.578 123 V N 0.955 120.949 119.914 0.134 0.000 2.569 123 V HA 0.627 4.722 4.120 -0.042 0.000 0.301 123 V C -0.430 175.768 176.094 0.173 0.000 1.044 123 V CA -0.870 61.518 62.300 0.146 0.000 0.874 123 V CB 2.166 34.090 31.823 0.167 0.000 1.002 123 V HN 0.672 nan 8.190 nan 0.000 0.424 124 V N 4.467 124.443 119.914 0.105 0.000 2.540 124 V HA 0.931 5.026 4.120 -0.042 0.000 0.302 124 V C 0.202 176.356 176.094 0.099 0.000 1.035 124 V CA -0.092 62.274 62.300 0.111 0.000 0.873 124 V CB 1.601 33.469 31.823 0.075 0.000 0.992 124 V HN 1.335 nan 8.190 nan 0.000 0.428 125 S N 3.276 119.056 115.700 0.134 0.000 2.596 125 S HA 0.779 5.224 4.470 -0.042 0.000 0.270 125 S C -1.377 173.313 174.600 0.150 0.000 1.155 125 S CA -0.808 57.469 58.200 0.129 0.000 0.827 125 S CB 2.014 65.248 63.200 0.057 0.000 1.130 125 S HN 0.395 nan 8.310 nan 0.000 0.467 126 V N 2.315 122.347 119.914 0.198 0.000 2.350 126 V HA 0.456 4.551 4.120 -0.042 0.000 0.285 126 V C -0.083 176.003 176.094 -0.013 0.000 1.014 126 V CA -0.559 61.798 62.300 0.096 0.000 0.831 126 V CB 0.761 32.708 31.823 0.207 0.000 1.000 126 V HN 0.995 nan 8.190 nan 0.000 0.433 127 E N 4.127 124.236 120.200 -0.152 0.000 2.231 127 E HA 0.592 4.917 4.350 -0.042 0.000 0.277 127 E C -1.416 174.885 176.600 -0.499 0.000 0.999 127 E CA -0.631 55.673 56.400 -0.160 0.000 0.827 127 E CB 1.387 31.049 29.700 -0.063 0.000 1.101 127 E HN 0.449 nan 8.360 nan 0.000 0.393 128 F N 1.869 121.683 119.950 -0.228 0.000 2.363 128 F HA 0.191 4.692 4.527 -0.044 0.000 0.366 128 F C -0.074 175.655 175.800 -0.118 0.000 1.083 128 F CA -0.884 56.844 58.000 -0.454 0.000 1.176 128 F CB 1.056 39.668 39.000 -0.647 0.000 1.432 128 F HN 0.463 nan 8.300 nan 0.000 0.482 129 D N 1.959 122.338 120.400 -0.035 0.000 2.339 129 D HA 0.074 4.688 4.640 -0.042 0.000 0.241 129 D C 1.126 177.529 176.300 0.172 0.000 1.183 129 D CA 0.184 54.159 54.000 -0.042 0.000 0.859 129 D CB 1.403 41.899 40.800 -0.507 0.000 1.067 129 D HN 0.567 nan 8.370 nan 0.000 0.484 130 T N 1.062 115.712 114.554 0.160 0.000 3.081 130 T HA 0.036 4.361 4.350 -0.042 0.000 0.250 130 T C 0.386 175.103 174.700 0.029 0.000 1.100 130 T CA -0.007 62.082 62.100 -0.018 0.000 1.038 130 T CB -0.038 68.651 68.868 -0.297 0.000 0.962 130 T HN 0.329 nan 8.240 nan 0.000 0.516 131 Y N 2.029 122.313 120.300 -0.027 0.000 2.333 131 Y HA 0.485 5.009 4.550 -0.043 0.000 0.324 131 Y C -3.164 172.776 175.900 0.068 0.000 1.033 131 Y CA -3.120 54.982 58.100 0.003 0.000 1.224 131 Y CB 1.925 40.393 38.460 0.014 0.000 1.120 131 Y HN -0.058 nan 8.280 nan 0.000 0.457 132 P HA 0.143 nan 4.420 nan 0.000 0.265 132 P C -1.241 175.878 177.300 -0.302 0.000 1.222 132 P CA 0.324 63.302 63.100 -0.203 0.000 0.767 132 P CB 0.338 31.911 31.700 -0.213 0.000 0.801 133 N N 1.213 119.868 118.700 -0.075 0.000 3.044 133 N HA 0.076 4.790 4.740 -0.042 0.000 0.254 133 N C 1.155 176.639 175.510 -0.043 0.000 1.253 133 N CA -0.273 52.768 53.050 -0.015 0.000 0.944 133 N CB 0.192 38.734 38.487 0.093 0.000 1.217 133 N HN 0.321 nan 8.380 nan 0.000 0.498 134 T N -2.280 112.222 114.554 -0.086 0.000 2.803 134 T HA -0.256 4.069 4.350 -0.042 0.000 0.269 134 T C 1.395 176.059 174.700 -0.061 0.000 1.052 134 T CA 1.363 63.407 62.100 -0.092 0.000 1.136 134 T CB -0.160 68.649 68.868 -0.099 0.000 0.864 134 T HN 0.464 nan 8.240 nan 0.000 0.467 135 D N 2.443 122.822 120.400 -0.034 0.000 2.350 135 D HA -0.096 4.519 4.640 -0.042 0.000 0.216 135 D C 1.540 177.825 176.300 -0.026 0.000 0.968 135 D CA 0.638 54.623 54.000 -0.025 0.000 0.894 135 D CB -0.444 40.351 40.800 -0.008 0.000 0.909 135 D HN 0.797 nan 8.370 nan 0.000 0.520 136 I N -5.163 115.390 120.570 -0.027 0.000 3.569 136 I HA 0.595 4.740 4.170 -0.042 0.000 0.334 136 I C 1.072 177.160 176.117 -0.048 0.000 1.570 136 I CA -0.271 61.011 61.300 -0.030 0.000 1.082 136 I CB 0.833 38.827 38.000 -0.011 0.000 1.323 136 I HN 0.016 nan 8.210 nan 0.000 0.489 137 G N 0.812 109.572 108.800 -0.068 0.000 2.234 137 G HA2 -0.247 3.687 3.960 -0.042 0.000 0.235 137 G HA3 -0.247 3.687 3.960 -0.042 0.000 0.235 137 G C -0.184 174.632 174.900 -0.140 0.000 0.997 137 G CA 0.069 45.113 45.100 -0.093 0.000 0.623 137 G HN 0.484 nan 8.290 nan 0.000 0.514 138 D N 3.255 123.578 120.400 -0.129 0.000 2.458 138 D HA 0.391 5.005 4.640 -0.042 0.000 0.243 138 D C -1.250 174.822 176.300 -0.381 0.000 1.146 138 D CA -0.539 53.323 54.000 -0.229 0.000 0.877 138 D CB 1.150 41.914 40.800 -0.059 0.000 1.176 138 D HN 0.312 nan 8.370 nan 0.000 0.461 139 P HA 0.014 nan 4.420 nan 0.000 0.272 139 P C -0.107 176.741 177.300 -0.753 0.000 1.240 139 P CA -0.463 62.178 63.100 -0.764 0.000 0.791 139 P CB 0.621 31.637 31.700 -1.139 0.000 0.978 140 N N 1.333 119.676 118.700 -0.595 0.000 3.254 140 N HA 0.105 4.820 4.740 -0.042 0.000 0.308 140 N C -1.116 174.305 175.510 -0.147 0.000 1.281 140 N CA -0.090 52.779 53.050 -0.301 0.000 1.212 140 N CB -1.304 37.110 38.487 -0.121 0.000 1.478 140 N HN 0.311 nan 8.380 nan 0.000 0.548 141 Y N -2.726 117.590 120.300 0.027 0.000 2.841 141 Y HA 0.333 4.857 4.550 -0.043 0.000 0.373 141 Y C -0.773 175.281 175.900 0.256 0.000 1.170 141 Y CA -1.473 56.683 58.100 0.092 0.000 1.196 141 Y CB 0.301 38.811 38.460 0.085 0.000 1.433 141 Y HN -0.150 nan 8.280 nan 0.000 0.479 142 R N 2.663 123.459 120.500 0.493 0.000 2.679 142 R HA 0.332 4.646 4.340 -0.042 0.000 0.268 142 R C -0.409 176.345 176.300 0.757 0.000 1.044 142 R CA 0.311 56.697 56.100 0.476 0.000 1.105 142 R CB 0.071 30.509 30.300 0.230 0.000 0.989 142 R HN 0.974 nan 8.270 nan 0.000 0.447 143 H N -0.127 119.303 119.070 0.600 0.000 2.948 143 H HA 0.425 4.956 4.556 -0.042 0.000 0.315 143 H C -1.017 174.505 175.328 0.323 0.000 1.360 143 H CA -0.969 55.395 56.048 0.528 0.000 1.125 143 H CB 1.063 31.044 29.762 0.365 0.000 1.844 143 H HN 0.377 nan 8.280 nan 0.000 0.529 144 I N 0.563 121.210 120.570 0.129 0.000 2.474 144 I HA 0.598 4.742 4.170 -0.042 0.000 0.294 144 I C 0.213 176.277 176.117 -0.088 0.000 1.005 144 I CA -0.536 60.585 61.300 -0.298 0.000 1.113 144 I CB 2.105 39.799 38.000 -0.510 0.000 1.289 144 I HN 0.816 nan 8.210 nan 0.000 0.436 145 G N 5.952 114.660 108.800 -0.155 0.000 2.660 145 G HA2 0.722 4.657 3.960 -0.042 0.000 0.294 145 G HA3 0.722 4.657 3.960 -0.042 0.000 0.294 145 G C -1.253 173.603 174.900 -0.073 0.000 1.369 145 G CA -0.523 44.556 45.100 -0.034 0.000 0.912 145 G HN 0.438 nan 8.290 nan 0.000 0.479 146 I N 1.798 122.335 120.570 -0.054 0.000 2.330 146 I HA 0.262 4.406 4.170 -0.042 0.000 0.289 146 I C -0.990 175.076 176.117 -0.084 0.000 1.001 146 I CA -0.750 60.530 61.300 -0.032 0.000 1.193 146 I CB 1.633 39.636 38.000 0.006 0.000 1.345 146 I HN 0.229 nan 8.210 nan 0.000 0.461 147 D N 6.710 127.114 120.400 0.007 0.000 2.217 147 D HA 0.408 5.023 4.640 -0.042 0.000 0.243 147 D C -0.494 175.853 176.300 0.078 0.000 1.054 147 D CA -0.277 53.738 54.000 0.026 0.000 0.838 147 D CB 2.880 43.787 40.800 0.180 0.000 1.162 147 D HN 0.052 nan 8.370 nan 0.000 0.472 148 V N 3.518 123.433 119.914 0.000 0.000 2.340 148 V HA 0.200 4.294 4.120 -0.042 0.000 0.277 148 V C 0.283 176.381 176.094 0.007 0.000 1.017 148 V CA -0.835 61.499 62.300 0.056 0.000 0.820 148 V CB 0.584 32.451 31.823 0.074 0.000 1.028 148 V HN 0.555 nan 8.190 nan 0.000 0.436 149 N N 1.578 120.335 118.700 0.095 0.000 2.778 149 N HA -0.179 4.535 4.740 -0.042 0.000 0.249 149 N C 0.088 175.335 175.510 -0.437 0.000 1.069 149 N CA 1.640 54.696 53.050 0.010 0.000 0.831 149 N CB -0.629 37.858 38.487 0.001 0.000 1.142 149 N HN 0.797 nan 8.380 nan 0.000 0.573 150 S N -0.859 114.351 115.700 -0.817 0.000 2.535 150 S HA 0.477 4.921 4.470 -0.042 0.000 0.272 150 S C 0.503 174.491 174.600 -1.019 0.000 1.149 150 S CA -0.677 56.899 58.200 -1.040 0.000 0.888 150 S CB 1.197 64.125 63.200 -0.452 0.000 1.110 150 S HN 0.048 nan 8.310 nan 0.000 0.463 151 I N 3.360 123.417 120.570 -0.854 0.000 2.614 151 I HA 0.187 4.331 4.170 -0.042 0.000 0.258 151 I C 1.047 177.099 176.117 -0.109 0.000 1.189 151 I CA 1.096 62.290 61.300 -0.175 0.000 1.462 151 I CB -0.177 37.832 38.000 0.016 0.000 1.092 151 I HN 0.579 nan 8.210 nan 0.000 0.442 152 R N 1.392 121.778 120.500 -0.189 0.000 2.351 152 R HA 0.192 4.506 4.340 -0.042 0.000 0.321 152 R C 0.245 176.459 176.300 -0.143 0.000 1.182 152 R CA -0.150 55.870 56.100 -0.134 0.000 1.011 152 R CB -0.015 30.202 30.300 -0.139 0.000 1.048 152 R HN 0.231 nan 8.270 nan 0.000 0.490 153 S N 3.062 118.703 115.700 -0.098 0.000 2.563 153 S HA -0.033 4.412 4.470 -0.042 0.000 0.294 153 S C 1.197 175.670 174.600 -0.211 0.000 1.279 153 S CA -0.073 58.053 58.200 -0.124 0.000 1.069 153 S CB 0.666 63.836 63.200 -0.049 0.000 0.828 153 S HN 0.431 nan 8.310 nan 0.000 0.497 154 K N 1.099 121.273 120.400 -0.376 0.000 2.296 154 K HA 0.173 4.467 4.320 -0.042 0.000 0.200 154 K C 0.619 176.930 176.600 -0.483 0.000 1.048 154 K CA 0.512 56.434 56.287 -0.608 0.000 0.966 154 K CB -0.126 31.519 32.500 -1.425 0.000 0.754 154 K HN 0.688 nan 8.250 nan 0.000 0.466 155 A N 0.038 122.662 122.820 -0.327 0.000 2.566 155 A HA 0.732 5.027 4.320 -0.042 0.000 0.297 155 A C -1.544 176.018 177.584 -0.035 0.000 1.059 155 A CA -0.247 51.728 52.037 -0.103 0.000 0.691 155 A CB 1.689 20.695 19.000 0.010 0.000 1.282 155 A HN 0.081 nan 8.150 nan 0.000 0.401 156 A N 0.570 123.407 122.820 0.027 0.000 2.612 156 A HA 0.920 5.215 4.320 -0.042 0.000 0.293 156 A C -0.620 177.046 177.584 0.136 0.000 1.075 156 A CA -0.224 51.864 52.037 0.085 0.000 0.680 156 A CB 1.351 20.406 19.000 0.092 0.000 1.279 156 A HN 1.564 nan 8.150 nan 0.000 0.411 157 S N 0.135 115.956 115.700 0.200 0.000 2.546 157 S HA 0.491 4.936 4.470 -0.042 0.000 0.274 157 S C -0.571 174.238 174.600 0.348 0.000 1.121 157 S CA -0.709 57.625 58.200 0.224 0.000 0.887 157 S CB 1.772 65.065 63.200 0.155 0.000 1.094 157 S HN 0.798 nan 8.310 nan 0.000 0.474 158 K N 1.024 121.585 120.400 0.268 0.000 2.489 158 K HA 0.072 4.367 4.320 -0.042 0.000 0.278 158 K C -1.268 175.545 176.600 0.354 0.000 1.000 158 K CA 0.119 56.525 56.287 0.198 0.000 1.012 158 K CB 0.391 32.681 32.500 -0.350 0.000 0.903 158 K HN 0.602 nan 8.250 nan 0.000 0.485 159 W N 5.555 126.997 121.300 0.237 0.000 2.619 159 W HA 0.267 4.902 4.660 -0.040 0.000 0.327 159 W C -1.274 175.424 176.519 0.299 0.000 1.027 159 W CA -1.002 56.501 57.345 0.264 0.000 1.233 159 W CB 1.132 30.775 29.460 0.304 0.000 1.370 159 W HN 0.536 nan 8.180 nan 0.000 0.453 160 D N 6.097 126.566 120.400 0.116 0.000 2.558 160 D HA -0.018 4.596 4.640 -0.042 0.000 0.221 160 D C -0.044 176.101 176.300 -0.259 0.000 1.143 160 D CA -0.079 53.885 54.000 -0.060 0.000 1.010 160 D CB -0.274 40.543 40.800 0.029 0.000 1.068 160 D HN 0.507 nan 8.370 nan 0.000 0.511 161 W N 2.242 122.989 121.300 -0.922 0.000 2.293 161 W HA -0.033 4.600 4.660 -0.044 0.000 0.342 161 W C -0.308 175.944 176.519 -0.445 0.000 1.274 161 W CA 0.081 56.891 57.345 -0.891 0.000 1.290 161 W CB 0.492 29.294 29.460 -1.096 0.000 1.176 161 W HN 0.160 nan 8.180 nan 0.000 0.570 162 Q N 4.896 123.880 119.800 -1.361 0.000 2.327 162 Q HA 0.089 4.404 4.340 -0.042 0.000 0.270 162 Q C -0.624 174.421 176.000 -1.592 0.000 1.022 162 Q CA -1.140 53.762 55.803 -1.501 0.000 0.773 162 Q CB 1.371 29.213 28.738 -1.494 0.000 1.251 162 Q HN 0.522 nan 8.270 nan 0.000 0.457 163 N N 1.085 118.800 118.700 -1.642 0.000 2.365 163 N HA 0.013 4.728 4.740 -0.042 0.000 0.265 163 N C 1.098 176.397 175.510 -0.351 0.000 1.288 163 N CA 2.096 54.614 53.050 -0.887 0.000 0.869 163 N CB 0.355 38.538 38.487 -0.507 0.000 1.071 163 N HN 0.837 nan 8.380 nan 0.000 0.480 164 G N 1.369 110.129 108.800 -0.067 0.000 2.435 164 G HA2 -0.351 3.584 3.960 -0.042 0.000 0.245 164 G HA3 -0.351 3.584 3.960 -0.042 0.000 0.245 164 G C 0.242 175.133 174.900 -0.015 0.000 1.073 164 G CA 0.816 45.916 45.100 0.001 0.000 0.638 164 G HN 0.727 nan 8.290 nan 0.000 0.521 165 K N 0.941 121.267 120.400 -0.123 0.000 2.380 165 K HA 0.483 4.778 4.320 -0.042 0.000 0.267 165 K C 0.705 177.380 176.600 0.125 0.000 0.990 165 K CA 0.471 56.723 56.287 -0.059 0.000 0.946 165 K CB 0.835 33.184 32.500 -0.252 0.000 0.937 165 K HN 0.462 nan 8.250 nan 0.000 0.491 166 T N 1.949 116.564 114.554 0.102 0.000 2.761 166 T HA 0.449 4.773 4.350 -0.042 0.000 0.296 166 T C 0.128 174.794 174.700 -0.057 0.000 0.934 166 T CA -0.298 61.815 62.100 0.023 0.000 1.091 166 T CB 0.729 69.602 68.868 0.009 0.000 0.896 166 T HN 0.715 nan 8.240 nan 0.000 0.515 167 A N 3.583 126.125 122.820 -0.464 0.000 2.295 167 A HA 0.734 5.029 4.320 -0.042 0.000 0.318 167 A C 0.334 177.519 177.584 -0.667 0.000 1.134 167 A CA -0.663 50.844 52.037 -0.882 0.000 0.827 167 A CB 0.773 18.857 19.000 -1.527 0.000 1.136 167 A HN 0.678 nan 8.150 nan 0.000 0.493 168 T N 1.065 115.363 114.554 -0.426 0.000 2.824 168 T HA 0.667 4.992 4.350 -0.042 0.000 0.282 168 T C -0.350 174.228 174.700 -0.204 0.000 0.993 168 T CA 0.104 62.062 62.100 -0.237 0.000 0.967 168 T CB 1.440 70.238 68.868 -0.117 0.000 0.960 168 T HN 1.199 nan 8.240 nan 0.000 0.441 169 A N 2.685 125.327 122.820 -0.297 0.000 2.386 169 A HA 0.727 5.022 4.320 -0.042 0.000 0.311 169 A C -1.151 176.257 177.584 -0.293 0.000 1.068 169 A CA -0.697 51.164 52.037 -0.294 0.000 0.743 169 A CB 1.200 19.935 19.000 -0.441 0.000 1.258 169 A HN 0.886 nan 8.150 nan 0.000 0.429 170 H N 2.720 121.701 119.070 -0.147 0.000 2.609 170 H HA 0.632 5.159 4.556 -0.049 0.000 0.344 170 H C -1.746 173.584 175.328 0.002 0.000 1.040 170 H CA -0.414 55.591 56.048 -0.072 0.000 1.216 170 H CB 1.027 30.763 29.762 -0.043 0.000 1.529 170 H HN 0.573 nan 8.280 nan 0.000 0.519 171 I N 4.108 124.408 120.570 -0.451 0.000 2.474 171 I HA 0.252 4.397 4.170 -0.042 0.000 0.294 171 I C -0.231 175.681 176.117 -0.342 0.000 1.005 171 I CA -0.578 60.620 61.300 -0.171 0.000 1.113 171 I CB 1.944 39.985 38.000 0.068 0.000 1.289 171 I HN 0.579 nan 8.210 nan 0.000 0.436 172 S N 5.125 120.725 115.700 -0.167 0.000 2.588 172 S HA 0.788 5.233 4.470 -0.042 0.000 0.275 172 S C -1.287 173.152 174.600 -0.268 0.000 1.130 172 S CA -0.798 57.244 58.200 -0.263 0.000 0.855 172 S CB 2.500 65.702 63.200 0.004 0.000 1.116 172 S HN 0.657 nan 8.310 nan 0.000 0.472 173 Y N 1.344 121.264 120.300 -0.632 0.000 2.583 173 Y HA 0.530 5.053 4.550 -0.045 0.000 0.330 173 Y C -2.147 173.544 175.900 -0.348 0.000 1.185 173 Y CA -0.457 57.361 58.100 -0.470 0.000 1.107 173 Y CB 1.181 39.308 38.460 -0.555 0.000 1.344 173 Y HN 1.236 nan 8.280 nan 0.000 0.463 174 N N 0.276 118.333 118.700 -1.070 0.000 2.396 174 N HA 0.340 5.055 4.740 -0.042 0.000 0.275 174 N C -0.620 174.320 175.510 -0.949 0.000 1.218 174 N CA -0.277 52.359 53.050 -0.691 0.000 0.812 174 N CB 1.733 40.019 38.487 -0.336 0.000 1.592 174 N HN 0.474 nan 8.380 nan 0.000 0.480 175 S N -0.481 114.989 115.700 -0.383 0.000 2.603 175 S HA 0.070 4.515 4.470 -0.042 0.000 0.229 175 S C 1.354 175.894 174.600 -0.099 0.000 0.972 175 S CA 0.430 58.553 58.200 -0.127 0.000 0.935 175 S CB -0.524 62.801 63.200 0.208 0.000 0.769 175 S HN 0.739 nan 8.310 nan 0.000 0.536 176 A N 1.904 124.634 122.820 -0.151 0.000 1.871 176 A HA 0.219 4.514 4.320 -0.042 0.000 0.211 176 A C 2.369 179.884 177.584 -0.115 0.000 1.207 176 A CA 1.087 53.067 52.037 -0.095 0.000 0.620 176 A CB -0.904 18.045 19.000 -0.084 0.000 0.860 176 A HN 0.514 nan 8.150 nan 0.000 0.450 177 S N -0.385 115.210 115.700 -0.176 0.000 2.406 177 S HA 0.003 4.447 4.470 -0.042 0.000 0.228 177 S C 0.418 174.934 174.600 -0.139 0.000 1.020 177 S CA 0.819 58.931 58.200 -0.148 0.000 0.965 177 S CB -0.229 62.876 63.200 -0.159 0.000 0.798 177 S HN 0.553 nan 8.310 nan 0.000 0.488 178 K N 0.552 120.821 120.400 -0.219 0.000 3.257 178 K HA -0.195 4.099 4.320 -0.042 0.000 0.270 178 K C -0.167 176.460 176.600 0.044 0.000 0.984 178 K CA 0.376 56.633 56.287 -0.050 0.000 0.739 178 K CB -1.225 31.275 32.500 0.000 0.000 1.351 178 K HN 0.335 nan 8.250 nan 0.000 0.463 179 R N 1.332 121.849 120.500 0.030 0.000 2.510 179 R HA 0.294 4.609 4.340 -0.042 0.000 0.294 179 R C -1.522 174.910 176.300 0.220 0.000 1.056 179 R CA -0.904 55.251 56.100 0.092 0.000 0.918 179 R CB 0.980 31.284 30.300 0.007 0.000 1.187 179 R HN 0.121 nan 8.270 nan 0.000 0.437 180 L N 3.356 124.754 121.223 0.292 0.000 2.265 180 L HA 0.473 4.788 4.340 -0.042 0.000 0.288 180 L C -1.183 175.805 176.870 0.196 0.000 1.058 180 L CA 0.511 55.521 54.840 0.284 0.000 0.809 180 L CB 1.545 43.768 42.059 0.274 0.000 1.179 180 L HN 0.588 nan 8.230 nan 0.000 0.429 181 S N 3.575 119.361 115.700 0.143 0.000 2.542 181 S HA 0.796 5.240 4.470 -0.042 0.000 0.293 181 S C -1.215 173.460 174.600 0.124 0.000 1.089 181 S CA -0.623 57.651 58.200 0.124 0.000 0.961 181 S CB 2.171 65.429 63.200 0.096 0.000 1.062 181 S HN 0.589 nan 8.310 nan 0.000 0.483 182 V N 2.543 122.525 119.914 0.114 0.000 2.760 182 V HA 0.858 4.953 4.120 -0.042 0.000 0.309 182 V C -1.298 174.857 176.094 0.103 0.000 1.077 182 V CA -0.511 61.856 62.300 0.113 0.000 0.910 182 V CB 1.875 33.748 31.823 0.083 0.000 1.008 182 V HN 0.718 nan 8.190 nan 0.000 0.424 183 V N 5.782 125.771 119.914 0.125 0.000 2.638 183 V HA 0.893 4.987 4.120 -0.042 0.000 0.306 183 V C -0.569 175.584 176.094 0.098 0.000 1.052 183 V CA 0.388 62.748 62.300 0.099 0.000 0.885 183 V CB 2.179 34.050 31.823 0.080 0.000 0.999 183 V HN 1.172 nan 8.190 nan 0.000 0.424 184 S N 4.433 120.193 115.700 0.099 0.000 2.549 184 S HA 0.893 5.337 4.470 -0.042 0.000 0.280 184 S C -0.931 173.709 174.600 0.066 0.000 1.109 184 S CA 0.062 58.318 58.200 0.093 0.000 0.905 184 S CB 1.957 65.293 63.200 0.226 0.000 1.081 184 S HN 1.348 nan 8.310 nan 0.000 0.477 185 S N 1.482 117.155 115.700 -0.045 0.000 2.611 185 S HA 0.711 5.156 4.470 -0.042 0.000 0.268 185 S C -2.276 172.201 174.600 -0.206 0.000 1.156 185 S CA -0.479 57.699 58.200 -0.037 0.000 0.817 185 S CB 0.622 63.843 63.200 0.035 0.000 1.122 185 S HN 0.639 nan 8.310 nan 0.000 0.466 186 Y N 0.968 121.301 120.300 0.056 0.000 2.528 186 Y HA 0.563 5.089 4.550 -0.040 0.000 0.335 186 Y C -2.178 173.716 175.900 -0.009 0.000 1.093 186 Y CA -1.988 56.110 58.100 -0.003 0.000 1.134 186 Y CB 0.872 39.322 38.460 -0.018 0.000 1.253 186 Y HN 0.451 nan 8.280 nan 0.000 0.478 187 P HA 0.062 nan 4.420 nan 0.000 0.269 187 P C -0.787 176.551 177.300 0.063 0.000 1.209 187 P CA 0.368 63.512 63.100 0.073 0.000 0.776 187 P CB 0.232 31.961 31.700 0.048 0.000 0.876 188 N N -1.163 117.561 118.700 0.040 0.000 2.735 188 N HA -0.133 4.582 4.740 -0.042 0.000 0.248 188 N C -0.630 174.902 175.510 0.037 0.000 1.083 188 N CA 0.333 53.399 53.050 0.027 0.000 0.703 188 N CB -1.071 37.421 38.487 0.009 0.000 1.005 188 N HN 0.319 nan 8.380 nan 0.000 0.550 189 S N -0.993 114.746 115.700 0.064 0.000 2.685 189 S HA 0.536 4.980 4.470 -0.042 0.000 0.282 189 S C -0.351 174.300 174.600 0.084 0.000 1.159 189 S CA -0.789 57.460 58.200 0.082 0.000 0.833 189 S CB 2.058 65.347 63.200 0.149 0.000 1.151 189 S HN 0.098 nan 8.310 nan 0.000 0.485 190 S N 2.807 118.561 115.700 0.090 0.000 2.475 190 S HA 0.481 4.925 4.470 -0.042 0.000 0.281 190 S C -2.319 172.351 174.600 0.117 0.000 1.198 190 S CA -0.836 57.415 58.200 0.084 0.000 1.063 190 S CB 0.371 63.613 63.200 0.070 0.000 0.972 190 S HN 0.368 nan 8.310 nan 0.000 0.486 191 P HA 0.280 nan 4.420 nan 0.000 0.272 191 P C -0.918 176.459 177.300 0.128 0.000 1.240 191 P CA -0.509 62.656 63.100 0.109 0.000 0.791 191 P CB 0.516 32.257 31.700 0.069 0.000 0.978 192 V N 2.012 122.017 119.914 0.151 0.000 2.656 192 V HA 0.536 4.631 4.120 -0.042 0.000 0.307 192 V C -0.978 175.182 176.094 0.111 0.000 1.051 192 V CA -0.676 61.716 62.300 0.154 0.000 0.893 192 V CB 2.045 34.011 31.823 0.238 0.000 0.999 192 V HN 0.194 nan 8.190 nan 0.000 0.426 193 V N 6.202 126.172 119.914 0.093 0.000 2.680 193 V HA 0.714 4.809 4.120 -0.042 0.000 0.309 193 V C -0.733 175.406 176.094 0.075 0.000 1.052 193 V CA -0.499 61.847 62.300 0.077 0.000 0.908 193 V CB 2.217 34.080 31.823 0.068 0.000 1.001 193 V HN 0.741 nan 8.190 nan 0.000 0.431 194 V N 2.564 122.520 119.914 0.069 0.000 2.686 194 V HA 0.701 4.796 4.120 -0.042 0.000 0.306 194 V C -0.405 175.748 176.094 0.100 0.000 1.065 194 V CA -0.296 62.049 62.300 0.075 0.000 0.894 194 V CB 2.180 34.028 31.823 0.042 0.000 1.004 194 V HN 0.901 nan 8.190 nan 0.000 0.424 195 S N 3.623 119.399 115.700 0.127 0.000 2.569 195 S HA 0.878 5.322 4.470 -0.042 0.000 0.280 195 S C -1.438 173.317 174.600 0.258 0.000 1.111 195 S CA -0.522 57.774 58.200 0.160 0.000 0.887 195 S CB 2.307 65.574 63.200 0.112 0.000 1.095 195 S HN 0.667 nan 8.310 nan 0.000 0.476 196 F N 1.761 121.751 119.950 0.066 0.000 2.605 196 F HA 0.367 4.868 4.527 -0.043 0.000 0.320 196 F C -1.672 174.173 175.800 0.075 0.000 1.159 196 F CA -0.984 57.053 58.000 0.061 0.000 0.999 196 F CB 1.296 40.331 39.000 0.057 0.000 1.258 196 F HN 0.415 nan 8.300 nan 0.000 0.464 197 D N 5.139 125.201 120.400 -0.564 0.000 2.339 197 D HA 0.428 5.042 4.640 -0.042 0.000 0.256 197 D C -0.765 175.128 176.300 -0.678 0.000 1.214 197 D CA 0.599 54.332 54.000 -0.446 0.000 0.877 197 D CB 1.736 42.357 40.800 -0.299 0.000 1.111 197 D HN 0.401 nan 8.370 nan 0.000 0.478 198 V N 2.155 121.913 119.914 -0.261 0.000 3.000 198 V HA 0.197 4.291 4.120 -0.042 0.000 0.300 198 V C -1.399 174.732 176.094 0.061 0.000 1.251 198 V CA -0.826 61.387 62.300 -0.145 0.000 0.972 198 V CB 2.447 34.255 31.823 -0.025 0.000 1.065 198 V HN 0.488 nan 8.190 nan 0.000 0.431 199 E N 5.158 125.372 120.200 0.023 0.000 2.028 199 E HA 0.369 4.694 4.350 -0.042 0.000 0.266 199 E C 0.745 177.326 176.600 -0.032 0.000 0.962 199 E CA -0.426 56.016 56.400 0.070 0.000 0.784 199 E CB 1.053 30.749 29.700 -0.006 0.000 1.114 199 E HN 0.771 nan 8.360 nan 0.000 0.414 200 L N 3.452 124.619 121.223 -0.093 0.000 2.089 200 L HA -0.296 4.019 4.340 -0.042 0.000 0.213 200 L C 1.871 178.634 176.870 -0.177 0.000 1.079 200 L CA 1.845 56.567 54.840 -0.197 0.000 0.758 200 L CB -0.771 41.054 42.059 -0.391 0.000 0.891 200 L HN 0.614 nan 8.230 nan 0.000 0.433 201 N N -0.900 117.620 118.700 -0.300 0.000 2.573 201 N HA -0.175 4.540 4.740 -0.042 0.000 0.187 201 N C 1.034 176.311 175.510 -0.387 0.000 1.107 201 N CA 1.104 53.828 53.050 -0.544 0.000 0.918 201 N CB -0.393 37.205 38.487 -1.481 0.000 0.966 201 N HN 0.342 nan 8.380 nan 0.000 0.448 202 N N -0.956 117.602 118.700 -0.237 0.000 2.299 202 N HA 0.061 4.776 4.740 -0.042 0.000 0.187 202 N C 0.811 176.274 175.510 -0.079 0.000 1.099 202 N CA 0.620 53.581 53.050 -0.148 0.000 0.867 202 N CB 0.850 39.273 38.487 -0.107 0.000 0.974 202 N HN 0.393 nan 8.380 nan 0.000 0.477 208 V N 0.240 120.296 119.914 0.237 0.000 3.181 208 V HA 0.694 4.789 4.120 -0.042 0.000 0.307 208 V C -1.013 175.107 176.094 0.044 0.000 1.310 208 V CA -1.747 60.603 62.300 0.084 0.000 1.067 208 V CB 2.215 34.025 31.823 -0.021 0.000 1.081 208 V HN 0.568 nan 8.190 nan 0.000 0.453 209 R N -0.160 120.285 120.500 -0.093 0.000 2.744 209 R HA 0.864 5.179 4.340 -0.042 0.000 0.279 209 R C -1.338 174.744 176.300 -0.363 0.000 0.977 209 R CA -0.456 55.556 56.100 -0.146 0.000 0.906 209 R CB 2.331 32.552 30.300 -0.132 0.000 1.197 209 R HN 1.129 nan 8.270 nan 0.000 0.463 210 V N -0.953 118.740 119.914 -0.369 0.000 2.864 210 V HA 1.034 5.129 4.120 -0.042 0.000 0.314 210 V C -0.064 175.718 176.094 -0.520 0.000 1.073 210 V CA -0.166 61.771 62.300 -0.605 0.000 0.956 210 V CB 1.666 33.177 31.823 -0.521 0.000 1.023 210 V HN 0.964 nan 8.190 nan 0.000 0.435 211 G N 1.763 109.934 108.800 -1.047 0.000 2.435 211 G HA2 0.552 4.487 3.960 -0.042 0.000 0.228 211 G HA3 0.552 4.487 3.960 -0.042 0.000 0.228 211 G C -1.945 172.166 174.900 -1.314 0.000 1.198 211 G CA -0.554 43.940 45.100 -1.010 0.000 0.948 211 G HN 0.780 nan 8.290 nan 0.000 0.487 212 F N 0.010 119.759 119.950 -0.334 0.000 2.593 212 F HA 0.864 5.363 4.527 -0.046 0.000 0.320 212 F C 0.459 176.255 175.800 -0.006 0.000 1.060 212 F CA -0.692 57.199 58.000 -0.181 0.000 0.940 212 F CB 2.578 41.315 39.000 -0.439 0.000 1.268 212 F HN 0.554 nan 8.300 nan 0.000 0.475 213 S N 0.722 116.441 115.700 0.032 0.000 2.564 213 S HA 0.944 5.389 4.470 -0.042 0.000 0.274 213 S C -1.485 173.033 174.600 -0.137 0.000 1.124 213 S CA -0.189 57.897 58.200 -0.190 0.000 0.869 213 S CB 1.588 64.425 63.200 -0.604 0.000 1.105 213 S HN 1.202 nan 8.310 nan 0.000 0.472 214 A N 1.660 124.401 122.820 -0.131 0.000 2.601 214 A HA 0.903 5.197 4.320 -0.042 0.000 0.291 214 A C -0.568 176.965 177.584 -0.085 0.000 1.075 214 A CA -0.256 51.725 52.037 -0.093 0.000 0.671 214 A CB 1.189 20.146 19.000 -0.072 0.000 1.277 214 A HN 1.580 nan 8.150 nan 0.000 0.417 215 T N -1.745 112.772 114.554 -0.062 0.000 2.802 215 T HA 0.849 5.174 4.350 -0.042 0.000 0.311 215 T C -0.405 174.269 174.700 -0.042 0.000 1.405 215 T CA 0.035 62.100 62.100 -0.057 0.000 1.016 215 T CB 1.332 70.162 68.868 -0.063 0.000 1.352 215 T HN 2.038 nan 8.240 nan 0.000 0.498 216 T N -1.731 112.794 114.554 -0.050 0.000 2.901 216 T HA 0.882 5.206 4.350 -0.042 0.000 0.293 216 T C 0.492 175.144 174.700 -0.079 0.000 1.084 216 T CA -0.180 61.887 62.100 -0.056 0.000 1.008 216 T CB 1.717 70.557 68.868 -0.045 0.000 1.170 216 T HN 1.193 nan 8.240 nan 0.000 0.509 217 G N -0.399 108.331 108.800 -0.117 0.000 3.088 217 G HA2 0.250 4.184 3.960 -0.042 0.000 0.197 217 G HA3 0.250 4.184 3.960 -0.042 0.000 0.197 217 G C 0.728 175.504 174.900 -0.208 0.000 1.611 217 G CA 0.328 45.341 45.100 -0.145 0.000 0.771 217 G HN 0.803 nan 8.290 nan 0.000 0.789 218 Q N -1.147 118.455 119.800 -0.329 0.000 2.083 218 Q HA 0.077 4.392 4.340 -0.042 0.000 0.198 218 Q C -0.075 175.568 176.000 -0.594 0.000 0.969 218 Q CA 0.754 56.261 55.803 -0.492 0.000 0.838 218 Q CB -0.146 28.180 28.738 -0.687 0.000 0.900 218 Q HN 0.404 nan 8.270 nan 0.000 0.436 219 Y N 0.553 120.712 120.300 -0.235 0.000 2.403 219 Y HA 0.348 4.872 4.550 -0.043 0.000 0.323 219 Y C 0.488 176.293 175.900 -0.159 0.000 1.226 219 Y CA -0.271 57.704 58.100 -0.208 0.000 1.235 219 Y CB 1.614 39.887 38.460 -0.312 0.000 1.248 219 Y HN 0.052 nan 8.280 nan 0.000 0.489 220 T N -0.689 113.911 114.554 0.077 0.000 2.888 220 T HA 0.792 5.116 4.350 -0.042 0.000 0.288 220 T C -1.089 173.628 174.700 0.029 0.000 1.063 220 T CA -0.906 61.208 62.100 0.024 0.000 1.010 220 T CB 2.535 71.414 68.868 0.019 0.000 1.214 220 T HN 0.765 nan 8.240 nan 0.000 0.533 221 Q N -0.745 119.073 119.800 0.030 0.000 2.791 221 Q HA 0.449 4.764 4.340 -0.042 0.000 0.280 221 Q C -1.367 174.674 176.000 0.068 0.000 0.928 221 Q CA -1.166 54.673 55.803 0.060 0.000 0.819 221 Q CB 0.522 29.279 28.738 0.032 0.000 1.552 221 Q HN 0.895 nan 8.270 nan 0.000 0.410 222 T N 0.063 114.680 114.554 0.105 0.000 2.904 222 T HA 0.494 4.818 4.350 -0.042 0.000 0.290 222 T C -0.078 174.688 174.700 0.110 0.000 1.018 222 T CA -0.606 61.549 62.100 0.092 0.000 1.075 222 T CB 0.516 69.448 68.868 0.106 0.000 0.986 222 T HN 0.554 nan 8.240 nan 0.000 0.523 223 N N 2.703 121.444 118.700 0.068 0.000 2.752 223 N HA 0.218 4.933 4.740 -0.042 0.000 0.260 223 N C -1.271 174.243 175.510 0.008 0.000 1.562 223 N CA -0.507 52.572 53.050 0.049 0.000 0.788 223 N CB 0.795 39.278 38.487 -0.006 0.000 1.192 223 N HN 0.530 nan 8.380 nan 0.000 0.503 224 N N 1.405 120.146 118.700 0.069 0.000 2.419 224 N HA 0.356 5.070 4.740 -0.042 0.000 0.277 224 N C -0.084 175.449 175.510 0.039 0.000 1.006 224 N CA -0.333 52.738 53.050 0.036 0.000 0.923 224 N CB 1.841 40.379 38.487 0.084 0.000 1.140 224 N HN 0.244 nan 8.380 nan 0.000 0.488 225 I N 3.023 123.535 120.570 -0.098 0.000 2.315 225 I HA 0.168 4.313 4.170 -0.042 0.000 0.291 225 I C 1.482 177.710 176.117 0.185 0.000 1.006 225 I CA -0.232 61.001 61.300 -0.113 0.000 1.265 225 I CB 1.087 38.741 38.000 -0.577 0.000 1.387 225 I HN 0.423 nan 8.210 nan 0.000 0.475 226 L N 4.743 126.131 121.223 0.275 0.000 2.253 226 L HA 0.359 4.674 4.340 -0.042 0.000 0.205 226 L C 0.848 177.931 176.870 0.355 0.000 1.078 226 L CA 0.390 55.418 54.840 0.313 0.000 0.805 226 L CB -0.010 42.167 42.059 0.196 0.000 0.963 226 L HN 0.711 nan 8.230 nan 0.000 0.459 227 A N -1.250 121.804 122.820 0.389 0.000 2.594 227 A HA 0.594 4.889 4.320 -0.042 0.000 0.295 227 A C -2.552 175.411 177.584 0.633 0.000 1.071 227 A CA -0.253 52.004 52.037 0.366 0.000 0.685 227 A CB 1.544 20.689 19.000 0.240 0.000 1.285 227 A HN 0.115 nan 8.150 nan 0.000 0.405 228 W N 1.498 123.076 121.300 0.463 0.000 3.615 228 W HA 0.595 5.241 4.660 -0.023 0.000 0.319 228 W C -0.952 175.901 176.519 0.557 0.000 1.172 228 W CA -0.237 57.479 57.345 0.618 0.000 1.240 228 W CB 1.531 31.486 29.460 0.824 0.000 1.313 228 W HN 1.261 nan 8.180 nan 0.000 0.487 229 S N 4.920 120.825 115.700 0.341 0.000 2.513 229 S HA 0.874 5.319 4.470 -0.042 0.000 0.299 229 S C -1.525 172.913 174.600 -0.270 0.000 1.087 229 S CA -0.589 57.566 58.200 -0.075 0.000 1.012 229 S CB 2.434 65.634 63.200 -0.000 0.000 1.044 229 S HN 0.633 nan 8.310 nan 0.000 0.485 230 F N 0.912 120.319 119.950 -0.906 0.000 2.578 230 F HA 0.818 5.326 4.527 -0.032 0.000 0.311 230 F C -0.312 175.060 175.800 -0.713 0.000 1.094 230 F CA -0.291 57.189 58.000 -0.867 0.000 0.923 230 F CB 1.611 39.742 39.000 -1.449 0.000 1.230 230 F HN 1.081 nan 8.300 nan 0.000 0.450 231 R N 2.551 122.305 120.500 -1.244 0.000 2.584 231 R HA 0.803 5.118 4.340 -0.042 0.000 0.276 231 R C -1.842 173.973 176.300 -0.809 0.000 1.046 231 R CA -0.349 55.291 56.100 -0.768 0.000 0.906 231 R CB 1.261 31.319 30.300 -0.402 0.000 1.215 231 R HN 0.934 nan 8.270 nan 0.000 0.449 232 S N 0.458 115.926 115.700 -0.387 0.000 2.540 232 S HA 0.834 5.278 4.470 -0.042 0.000 0.275 232 S C -1.053 173.527 174.600 -0.034 0.000 1.123 232 S CA 0.332 58.460 58.200 -0.119 0.000 0.907 232 S CB 1.477 64.744 63.200 0.112 0.000 1.081 232 S HN 1.906 nan 8.310 nan 0.000 0.476 233 S N 3.817 119.514 115.700 -0.004 0.000 2.541 233 S HA 0.718 5.162 4.470 -0.042 0.000 0.271 233 S C -1.574 173.022 174.600 -0.008 0.000 1.133 233 S CA -0.889 57.302 58.200 -0.016 0.000 0.876 233 S CB 1.041 64.218 63.200 -0.038 0.000 1.105 233 S HN 0.651 nan 8.310 nan 0.000 0.470 234 L N 2.368 123.572 121.223 -0.033 0.000 2.343 234 L HA 0.788 5.103 4.340 -0.042 0.000 0.278 234 L C 0.222 177.055 176.870 -0.061 0.000 0.996 234 L CA -0.697 54.108 54.840 -0.058 0.000 0.831 234 L CB 1.498 43.495 42.059 -0.104 0.000 1.232 234 L HN 0.945 nan 8.230 nan 0.000 0.413 235 M N 1.870 121.436 119.600 -0.057 0.000 2.300 235 M HA 0.878 5.333 4.480 -0.042 0.000 0.348 235 M C 0.299 176.562 176.300 -0.063 0.000 1.151 235 M CA -0.349 54.919 55.300 -0.052 0.000 1.046 235 M CB 1.143 33.717 32.600 -0.042 0.000 1.647 235 M HN 0.703 nan 8.290 nan 0.000 0.451 236 G N 0.000 108.766 108.800 -0.057 0.000 5.446 236 G HA2 0.000 3.935 3.960 -0.042 0.000 0.244 236 G HA3 0.000 3.935 3.960 -0.042 0.000 0.244 236 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 236 G HN 0.000 nan 8.290 nan 0.000 0.925