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 5tss_1_B DATA FIRST_RESID 1 DATA SEQUENCE STNDNIKDLL DWYSSGSDTF TNSEVLDNSL GSMRIKNTDG SISLIIFPSP DATA SEQUENCE YYSPAFTKGE KVDLNTKRTK KSQHTSEGTY IHFQISGVTN TEKLPTPIEL DATA SEQUENCE PLKVKVHGKD SPLKYWPKFD KKQLAISTLD FEIRHQLTQI HGLYRSSDKT DATA SEQUENCE GGYWKITMND GSTYQSDLSK KFEYNTEKPP INIDEIKTIE AEIN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.618 174.600 0.031 0.000 1.055 1 S CA 0.000 58.215 58.200 0.024 0.000 1.107 1 S CB 0.000 63.213 63.200 0.021 0.000 0.593 2 T N 2.028 116.599 114.554 0.030 0.000 7.990 2 T HA -0.228 4.118 4.350 -0.008 0.000 0.305 2 T C 0.964 175.687 174.700 0.038 0.000 2.080 2 T CA 1.224 63.345 62.100 0.036 0.000 3.423 2 T CB -2.343 66.553 68.868 0.046 0.000 1.630 2 T HN 0.521 nan 8.240 nan 0.000 0.911 3 N N 1.358 120.080 118.700 0.038 0.000 2.064 3 N HA -0.221 4.514 4.740 -0.008 0.000 0.200 3 N C 1.124 176.652 175.510 0.030 0.000 1.028 3 N CA 2.443 55.517 53.050 0.039 0.000 0.880 3 N CB -0.442 38.066 38.487 0.036 0.000 1.062 3 N HN 0.556 nan 8.380 nan 0.000 0.454 4 D N 0.150 120.563 120.400 0.022 0.000 2.182 4 D HA -0.118 4.517 4.640 -0.008 0.000 0.201 4 D C 1.612 177.913 176.300 0.002 0.000 0.986 4 D CA 0.896 54.904 54.000 0.014 0.000 0.847 4 D CB -0.407 40.400 40.800 0.011 0.000 0.942 4 D HN 0.328 nan 8.370 nan 0.000 0.467 5 N N -0.474 118.226 118.700 0.000 0.000 2.250 5 N HA -0.047 4.688 4.740 -0.008 0.000 0.181 5 N C 1.433 176.912 175.510 -0.051 0.000 1.017 5 N CA 0.579 53.618 53.050 -0.018 0.000 0.866 5 N CB 0.138 38.623 38.487 -0.003 0.000 0.985 5 N HN -0.013 nan 8.380 nan 0.000 0.429 6 I N 0.711 121.264 120.570 -0.028 0.000 2.500 6 I HA -0.115 4.051 4.170 -0.008 0.000 0.252 6 I C 1.683 177.745 176.117 -0.092 0.000 1.142 6 I CA 0.994 62.253 61.300 -0.068 0.000 1.451 6 I CB -0.618 37.438 38.000 0.093 0.000 1.093 6 I HN 0.214 nan 8.210 nan 0.000 0.430 7 K N 0.464 120.855 120.400 -0.015 0.000 2.103 7 K HA -0.148 4.167 4.320 -0.008 0.000 0.204 7 K C 1.675 178.276 176.600 0.002 0.000 1.052 7 K CA 1.142 57.438 56.287 0.016 0.000 0.945 7 K CB -0.007 32.513 32.500 0.033 0.000 0.722 7 K HN 0.151 nan 8.250 nan 0.000 0.443 8 D N 0.957 121.345 120.400 -0.021 0.000 2.117 8 D HA -0.080 4.556 4.640 -0.008 0.000 0.198 8 D C 1.874 178.159 176.300 -0.025 0.000 0.982 8 D CA 0.825 54.820 54.000 -0.009 0.000 0.828 8 D CB -0.013 40.770 40.800 -0.028 0.000 0.967 8 D HN 0.066 nan 8.370 nan 0.000 0.464 9 L N 0.170 121.310 121.223 -0.139 0.000 2.017 9 L HA -0.163 4.172 4.340 -0.008 0.000 0.208 9 L C 2.486 179.329 176.870 -0.045 0.000 1.073 9 L CA 0.713 55.440 54.840 -0.188 0.000 0.745 9 L CB -0.468 41.255 42.059 -0.561 0.000 0.894 9 L HN 0.122 nan 8.230 nan 0.000 0.432 10 L N -0.078 121.057 121.223 -0.147 0.000 2.017 10 L HA -0.233 4.103 4.340 -0.008 0.000 0.208 10 L C 2.194 179.191 176.870 0.212 0.000 1.073 10 L CA 1.861 56.793 54.840 0.153 0.000 0.745 10 L CB -0.674 41.497 42.059 0.186 0.000 0.894 10 L HN 0.161 nan 8.230 nan 0.000 0.432 11 D N -0.810 119.680 120.400 0.150 0.000 2.149 11 D HA -0.299 4.336 4.640 -0.008 0.000 0.194 11 D C 1.810 178.236 176.300 0.209 0.000 1.001 11 D CA 1.574 55.668 54.000 0.158 0.000 0.849 11 D CB -0.352 40.525 40.800 0.128 0.000 0.939 11 D HN 0.638 nan 8.370 nan 0.000 0.449 12 W N 0.315 121.609 121.300 -0.010 0.000 2.353 12 W HA -0.262 4.393 4.660 -0.007 0.000 0.319 12 W C 1.907 178.429 176.519 0.005 0.000 1.207 12 W CA 1.014 58.312 57.345 -0.080 0.000 1.291 12 W CB -0.664 28.618 29.460 -0.296 0.000 1.159 12 W HN 0.025 nan 8.180 nan 0.000 0.478 13 Y N 1.630 122.192 120.300 0.437 0.000 2.263 13 Y HA -0.203 4.343 4.550 -0.007 0.000 0.292 13 Y C 3.095 179.065 175.900 0.117 0.000 1.130 13 Y CA 2.148 60.372 58.100 0.207 0.000 1.179 13 Y CB -1.098 37.529 38.460 0.279 0.000 0.998 13 Y HN -0.064 nan 8.280 nan 0.000 0.532 14 S N -0.432 115.480 115.700 0.354 0.000 2.402 14 S HA -0.103 4.363 4.470 -0.008 0.000 0.229 14 S C 1.337 176.125 174.600 0.313 0.000 1.021 14 S CA 0.451 58.840 58.200 0.315 0.000 0.974 14 S CB -1.020 62.316 63.200 0.227 0.000 0.800 14 S HN 0.355 nan 8.310 nan 0.000 0.484 15 S N 1.282 117.107 115.700 0.207 0.000 2.625 15 S HA 0.643 5.108 4.470 -0.008 0.000 0.262 15 S C 0.765 175.432 174.600 0.113 0.000 1.223 15 S CA -0.451 57.826 58.200 0.127 0.000 0.993 15 S CB -0.153 63.076 63.200 0.048 0.000 1.051 15 S HN 0.555 nan 8.310 nan 0.000 0.562 16 G N -0.417 108.383 108.800 -0.000 0.000 2.583 16 G HA2 0.617 4.572 3.960 -0.008 0.000 0.280 16 G HA3 0.617 4.572 3.960 -0.008 0.000 0.280 16 G C -0.591 174.135 174.900 -0.290 0.000 1.376 16 G CA -0.280 44.771 45.100 -0.082 0.000 1.043 16 G HN 1.463 nan 8.290 nan 0.000 0.538 17 S N -1.174 114.295 115.700 -0.386 0.000 2.570 17 S HA 0.434 4.899 4.470 -0.008 0.000 0.270 17 S C -1.735 172.636 174.600 -0.382 0.000 1.149 17 S CA -0.953 56.927 58.200 -0.532 0.000 0.837 17 S CB 2.157 64.824 63.200 -0.887 0.000 1.124 17 S HN 0.446 nan 8.310 nan 0.000 0.465 18 D N 1.955 122.142 120.400 -0.356 0.000 2.351 18 D HA 0.399 5.034 4.640 -0.008 0.000 0.251 18 D C -0.556 175.569 176.300 -0.292 0.000 1.137 18 D CA 0.454 54.246 54.000 -0.347 0.000 0.879 18 D CB 1.309 41.994 40.800 -0.191 0.000 1.181 18 D HN 0.541 nan 8.370 nan 0.000 0.448 19 T N 2.674 116.975 114.554 -0.422 0.000 2.840 19 T HA 0.438 4.784 4.350 -0.008 0.000 0.287 19 T C -0.520 173.956 174.700 -0.373 0.000 0.991 19 T CA -0.491 61.458 62.100 -0.252 0.000 0.964 19 T CB 0.412 69.172 68.868 -0.180 0.000 0.954 19 T HN 0.100 nan 8.240 nan 0.000 0.438 20 F N 1.747 121.652 119.950 -0.075 0.000 2.577 20 F HA 0.713 5.234 4.527 -0.010 0.000 0.318 20 F C 0.625 176.393 175.800 -0.053 0.000 1.065 20 F CA -0.715 57.249 58.000 -0.060 0.000 0.929 20 F CB 2.437 41.401 39.000 -0.059 0.000 1.237 20 F HN 0.491 nan 8.300 nan 0.000 0.468 21 T N -1.542 113.109 114.554 0.162 0.000 2.916 21 T HA 0.386 4.731 4.350 -0.008 0.000 0.298 21 T C -0.429 174.299 174.700 0.048 0.000 1.031 21 T CA -1.010 61.129 62.100 0.066 0.000 0.993 21 T CB 1.492 70.379 68.868 0.032 0.000 1.045 21 T HN 0.674 nan 8.240 nan 0.000 0.454 22 N N 0.367 119.070 118.700 0.005 0.000 2.776 22 N HA -0.165 4.571 4.740 -0.008 0.000 0.250 22 N C -0.042 175.453 175.510 -0.025 0.000 1.112 22 N CA 0.939 53.980 53.050 -0.015 0.000 0.733 22 N CB -1.071 37.414 38.487 -0.002 0.000 1.097 22 N HN 0.708 nan 8.380 nan 0.000 0.558 23 S N 0.212 115.888 115.700 -0.040 0.000 2.596 23 S HA 0.121 4.587 4.470 -0.008 0.000 0.260 23 S C 0.387 174.930 174.600 -0.094 0.000 1.336 23 S CA -0.128 58.025 58.200 -0.079 0.000 0.993 23 S CB 1.255 64.374 63.200 -0.134 0.000 0.923 23 S HN 0.282 nan 8.310 nan 0.000 0.567 24 E N 0.765 120.909 120.200 -0.093 0.000 2.199 24 E HA 0.383 4.728 4.350 -0.008 0.000 0.265 24 E C -1.420 175.135 176.600 -0.076 0.000 0.882 24 E CA -0.642 55.711 56.400 -0.077 0.000 0.759 24 E CB 1.041 30.710 29.700 -0.052 0.000 1.148 24 E HN 0.340 nan 8.360 nan 0.000 0.412 25 V N 6.758 126.631 119.914 -0.067 0.000 2.446 25 V HA -0.017 4.098 4.120 -0.008 0.000 0.276 25 V C 1.341 177.422 176.094 -0.022 0.000 1.030 25 V CA 0.387 62.662 62.300 -0.041 0.000 1.033 25 V CB 0.436 32.254 31.823 -0.010 0.000 0.993 25 V HN 0.860 nan 8.190 nan 0.000 0.477 26 L N 2.500 123.709 121.223 -0.023 0.000 2.249 26 L HA 0.262 4.597 4.340 -0.008 0.000 0.207 26 L C 0.665 177.533 176.870 -0.004 0.000 1.090 26 L CA 0.929 55.760 54.840 -0.016 0.000 0.802 26 L CB 0.157 42.202 42.059 -0.023 0.000 0.947 26 L HN 0.787 nan 8.230 nan 0.000 0.453 27 D N -1.621 118.780 120.400 0.003 0.000 2.663 27 D HA 0.221 4.857 4.640 -0.008 0.000 0.233 27 D C -1.369 174.942 176.300 0.018 0.000 1.240 27 D CA -0.527 53.478 54.000 0.010 0.000 0.774 27 D CB 1.297 42.102 40.800 0.009 0.000 1.443 27 D HN -0.190 nan 8.370 nan 0.000 0.441 28 N N 1.551 120.260 118.700 0.015 0.000 2.607 28 N HA 0.410 5.146 4.740 -0.008 0.000 0.271 28 N C -1.858 173.651 175.510 -0.003 0.000 1.142 28 N CA -0.352 52.703 53.050 0.010 0.000 0.810 28 N CB 1.341 39.833 38.487 0.009 0.000 1.306 28 N HN 0.258 nan 8.380 nan 0.000 0.536 29 S N 1.433 117.137 115.700 0.007 0.000 2.664 29 S HA 0.468 4.933 4.470 -0.008 0.000 0.304 29 S C -0.274 174.327 174.600 0.001 0.000 1.099 29 S CA -0.770 57.432 58.200 0.003 0.000 1.003 29 S CB 1.425 64.633 63.200 0.014 0.000 1.092 29 S HN 0.556 nan 8.310 nan 0.000 0.525 30 L N 2.337 123.557 121.223 -0.005 0.000 2.601 30 L HA 0.400 4.735 4.340 -0.008 0.000 0.277 30 L C 1.200 178.084 176.870 0.022 0.000 1.219 30 L CA 1.942 56.778 54.840 -0.006 0.000 0.915 30 L CB -0.799 41.254 42.059 -0.010 0.000 1.160 30 L HN 1.029 nan 8.230 nan 0.000 0.494 31 G N 2.348 111.173 108.800 0.042 0.000 2.176 31 G HA2 -0.221 3.734 3.960 -0.008 0.000 0.253 31 G HA3 -0.221 3.734 3.960 -0.008 0.000 0.253 31 G C 0.199 175.190 174.900 0.150 0.000 0.979 31 G CA 0.678 45.831 45.100 0.087 0.000 0.641 31 G HN 1.535 nan 8.290 nan 0.000 0.530 32 S N -1.954 113.852 115.700 0.178 0.000 2.694 32 S HA 0.819 5.284 4.470 -0.008 0.000 0.273 32 S C -0.964 173.777 174.600 0.234 0.000 1.180 32 S CA 0.101 58.456 58.200 0.258 0.000 0.864 32 S CB 2.038 65.316 63.200 0.130 0.000 1.198 32 S HN 1.277 nan 8.310 nan 0.000 0.499 33 M N 0.211 119.945 119.600 0.224 0.000 2.490 33 M HA 0.484 4.959 4.480 -0.008 0.000 0.286 33 M C -2.055 174.304 176.300 0.098 0.000 1.185 33 M CA -0.270 55.121 55.300 0.152 0.000 0.912 33 M CB 2.334 35.066 32.600 0.221 0.000 1.744 33 M HN 0.780 nan 8.290 nan 0.000 0.494 34 R N 3.209 123.737 120.500 0.046 0.000 2.320 34 R HA 0.638 4.974 4.340 -0.008 0.000 0.319 34 R C -1.630 174.657 176.300 -0.022 0.000 0.969 34 R CA -0.548 55.556 56.100 0.008 0.000 0.857 34 R CB 1.147 31.449 30.300 0.004 0.000 1.160 34 R HN 0.486 nan 8.270 nan 0.000 0.491 35 I N 2.448 122.984 120.570 -0.056 0.000 2.474 35 I HA 0.233 4.398 4.170 -0.008 0.000 0.294 35 I C -0.227 175.803 176.117 -0.145 0.000 1.005 35 I CA -0.655 60.585 61.300 -0.099 0.000 1.113 35 I CB 1.859 39.787 38.000 -0.120 0.000 1.289 35 I HN 0.191 nan 8.210 nan 0.000 0.436 36 K N 5.752 126.074 120.400 -0.130 0.000 2.281 36 K HA 0.390 4.705 4.320 -0.008 0.000 0.272 36 K C -0.622 175.885 176.600 -0.155 0.000 1.048 36 K CA -0.376 55.831 56.287 -0.132 0.000 0.898 36 K CB 0.351 32.801 32.500 -0.082 0.000 1.128 36 K HN 0.437 nan 8.250 nan 0.000 0.460 37 N N 1.538 120.105 118.700 -0.222 0.000 2.467 37 N HA 0.001 4.737 4.740 -0.008 0.000 0.262 37 N C 0.581 176.067 175.510 -0.041 0.000 1.234 37 N CA 0.151 53.076 53.050 -0.208 0.000 0.952 37 N CB 1.143 39.366 38.487 -0.441 0.000 1.158 37 N HN 0.705 nan 8.380 nan 0.000 0.463 38 T N -2.864 111.715 114.554 0.041 0.000 3.051 38 T HA -0.134 4.211 4.350 -0.008 0.000 0.269 38 T C 0.777 175.519 174.700 0.069 0.000 1.127 38 T CA 0.727 62.858 62.100 0.051 0.000 1.107 38 T CB -0.162 68.740 68.868 0.056 0.000 0.898 38 T HN 0.587 nan 8.240 nan 0.000 0.517 39 D N 0.920 121.390 120.400 0.117 0.000 2.339 39 D HA 0.203 4.839 4.640 -0.008 0.000 0.217 39 D C 1.513 177.859 176.300 0.077 0.000 1.050 39 D CA 0.421 54.488 54.000 0.112 0.000 0.856 39 D CB -0.641 40.268 40.800 0.182 0.000 0.922 39 D HN 0.535 nan 8.370 nan 0.000 0.518 40 G N 0.285 109.109 108.800 0.041 0.000 2.130 40 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.216 40 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.216 40 G C 0.125 175.016 174.900 -0.015 0.000 0.999 40 G CA 0.230 45.336 45.100 0.010 0.000 0.686 40 G HN 0.733 nan 8.290 nan 0.000 0.515 41 S N -0.133 115.541 115.700 -0.045 0.000 2.593 41 S HA 0.849 5.314 4.470 -0.008 0.000 0.297 41 S C 0.023 174.495 174.600 -0.213 0.000 1.112 41 S CA -1.161 56.956 58.200 -0.138 0.000 1.043 41 S CB 2.362 65.460 63.200 -0.169 0.000 1.054 41 S HN 0.453 nan 8.310 nan 0.000 0.516 42 I N 1.961 122.385 120.570 -0.245 0.000 2.353 42 I HA 0.383 4.548 4.170 -0.008 0.000 0.293 42 I C -0.028 175.927 176.117 -0.270 0.000 0.992 42 I CA -0.464 60.708 61.300 -0.213 0.000 1.268 42 I CB 1.064 38.971 38.000 -0.155 0.000 1.387 42 I HN 0.623 nan 8.210 nan 0.000 0.478 43 S N 6.956 122.520 115.700 -0.225 0.000 2.456 43 S HA 0.561 5.026 4.470 -0.008 0.000 0.316 43 S C -0.091 174.445 174.600 -0.107 0.000 1.089 43 S CA -0.586 57.503 58.200 -0.185 0.000 1.101 43 S CB 1.145 64.208 63.200 -0.228 0.000 0.995 43 S HN 0.354 nan 8.310 nan 0.000 0.468 44 L N 5.042 126.217 121.223 -0.081 0.000 2.287 44 L HA 0.495 4.830 4.340 -0.008 0.000 0.280 44 L C -0.727 176.160 176.870 0.028 0.000 1.055 44 L CA -0.204 54.644 54.840 0.013 0.000 0.863 44 L CB -0.030 42.089 42.059 0.100 0.000 1.245 44 L HN 0.505 nan 8.230 nan 0.000 0.432 45 I N 4.479 125.062 120.570 0.021 0.000 2.377 45 I HA 0.394 4.559 4.170 -0.008 0.000 0.293 45 I C 0.336 176.398 176.117 -0.092 0.000 0.987 45 I CA -0.705 60.561 61.300 -0.058 0.000 1.185 45 I CB 1.746 39.711 38.000 -0.057 0.000 1.341 45 I HN 0.462 nan 8.210 nan 0.000 0.455 46 I N 1.690 122.123 120.570 -0.229 0.000 2.499 46 I HA 0.495 4.660 4.170 -0.008 0.000 0.296 46 I C -1.303 174.517 176.117 -0.495 0.000 0.992 46 I CA -0.204 60.985 61.300 -0.185 0.000 1.297 46 I CB 1.253 39.194 38.000 -0.098 0.000 1.410 46 I HN 0.364 nan 8.210 nan 0.000 0.507 47 F N 4.845 124.787 119.950 -0.013 0.000 2.686 47 F HA 0.418 4.940 4.527 -0.009 0.000 0.365 47 F C -1.889 173.918 175.800 0.011 0.000 1.196 47 F CA -1.432 56.553 58.000 -0.025 0.000 1.198 47 F CB 1.007 39.917 39.000 -0.151 0.000 1.454 47 F HN 0.381 nan 8.300 nan 0.000 0.539 48 P HA -0.105 nan 4.420 nan 0.000 0.220 48 P C 0.547 177.940 177.300 0.155 0.000 1.148 48 P CA 0.869 64.043 63.100 0.124 0.000 0.803 48 P CB 0.320 32.089 31.700 0.116 0.000 0.782 49 S N 0.374 116.212 115.700 0.230 0.000 2.475 49 S HA 0.261 4.726 4.470 -0.008 0.000 0.281 49 S C -1.574 173.118 174.600 0.152 0.000 1.198 49 S CA -1.787 56.566 58.200 0.255 0.000 1.063 49 S CB 0.442 63.886 63.200 0.406 0.000 0.972 49 S HN -0.043 nan 8.310 nan 0.000 0.486 50 P HA -0.022 nan 4.420 nan 0.000 0.237 50 P C 0.185 177.329 177.300 -0.260 0.000 1.178 50 P CA 0.721 63.698 63.100 -0.205 0.000 0.766 50 P CB -0.129 31.345 31.700 -0.376 0.000 0.876 51 Y N -1.831 118.554 120.300 0.141 0.000 2.523 51 Y HA 0.091 4.636 4.550 -0.008 0.000 0.279 51 Y C 1.000 177.047 175.900 0.246 0.000 1.139 51 Y CA 0.155 58.351 58.100 0.160 0.000 1.296 51 Y CB -0.169 38.382 38.460 0.152 0.000 1.045 51 Y HN -0.096 nan 8.280 nan 0.000 0.538 52 Y N 0.481 120.913 120.300 0.220 0.000 2.628 52 Y HA 0.510 5.055 4.550 -0.008 0.000 0.354 52 Y C -0.832 175.142 175.900 0.123 0.000 1.061 52 Y CA -1.932 56.280 58.100 0.186 0.000 1.251 52 Y CB 0.784 39.411 38.460 0.279 0.000 1.098 52 Y HN -0.205 nan 8.280 nan 0.000 0.626 53 S N 7.185 122.830 115.700 -0.091 0.000 2.577 53 S HA 0.578 5.043 4.470 -0.008 0.000 0.294 53 S C -2.775 171.617 174.600 -0.347 0.000 1.161 53 S CA -1.358 56.692 58.200 -0.250 0.000 1.143 53 S CB 0.033 63.159 63.200 -0.123 0.000 0.991 53 S HN 0.508 nan 8.310 nan 0.000 0.475 54 P HA 0.137 nan 4.420 nan 0.000 0.261 54 P C -0.335 176.737 177.300 -0.380 0.000 1.183 54 P CA 0.063 62.853 63.100 -0.515 0.000 0.761 54 P CB 0.613 31.928 31.700 -0.642 0.000 0.785 55 A N 3.551 126.097 122.820 -0.457 0.000 2.708 55 A HA 0.283 4.599 4.320 -0.008 0.000 0.293 55 A C -0.113 177.265 177.584 -0.344 0.000 1.303 55 A CA -0.363 51.475 52.037 -0.333 0.000 0.949 55 A CB -0.800 18.033 19.000 -0.279 0.000 1.121 55 A HN 0.375 nan 8.150 nan 0.000 0.542 56 F N 1.218 121.109 119.950 -0.097 0.000 2.418 56 F HA 0.392 4.915 4.527 -0.007 0.000 0.341 56 F C 1.414 177.179 175.800 -0.058 0.000 1.120 56 F CA 0.317 58.277 58.000 -0.068 0.000 1.232 56 F CB 0.998 39.956 39.000 -0.070 0.000 1.175 56 F HN 0.215 nan 8.300 nan 0.000 0.569 57 T N -0.140 114.507 114.554 0.155 0.000 2.952 57 T HA 0.292 4.638 4.350 -0.008 0.000 0.286 57 T C -0.229 174.509 174.700 0.063 0.000 1.024 57 T CA -1.291 60.852 62.100 0.073 0.000 1.029 57 T CB 1.381 70.274 68.868 0.042 0.000 1.094 57 T HN 0.378 nan 8.240 nan 0.000 0.515 58 K N 0.848 121.268 120.400 0.033 0.000 2.402 58 K HA 0.232 4.548 4.320 -0.008 0.000 0.279 58 K C 1.256 177.865 176.600 0.015 0.000 1.082 58 K CA 1.255 57.553 56.287 0.018 0.000 1.080 58 K CB -0.422 32.083 32.500 0.009 0.000 0.899 58 K HN 1.173 nan 8.250 nan 0.000 0.469 59 G N 3.427 112.231 108.800 0.007 0.000 2.184 59 G HA2 -0.183 3.772 3.960 -0.008 0.000 0.206 59 G HA3 -0.183 3.772 3.960 -0.008 0.000 0.206 59 G C -0.100 174.803 174.900 0.005 0.000 0.995 59 G CA -0.285 44.817 45.100 0.003 0.000 0.651 59 G HN 0.609 nan 8.290 nan 0.000 0.511 60 E N 0.885 121.095 120.200 0.016 0.000 2.277 60 E HA 0.451 4.796 4.350 -0.008 0.000 0.274 60 E C -0.063 176.505 176.600 -0.052 0.000 1.022 60 E CA -0.661 55.750 56.400 0.018 0.000 0.853 60 E CB 0.781 30.543 29.700 0.104 0.000 1.086 60 E HN -0.014 nan 8.360 nan 0.000 0.397 61 K N 1.481 121.839 120.400 -0.069 0.000 2.144 61 K HA 0.353 4.669 4.320 -0.008 0.000 0.270 61 K C -0.070 176.392 176.600 -0.230 0.000 1.005 61 K CA -0.370 55.849 56.287 -0.113 0.000 0.932 61 K CB 1.223 33.682 32.500 -0.068 0.000 1.021 61 K HN 0.387 nan 8.250 nan 0.000 0.462 62 V N -1.946 117.808 119.914 -0.267 0.000 3.167 62 V HA 0.579 4.694 4.120 -0.008 0.000 0.310 62 V C -0.835 175.139 176.094 -0.200 0.000 1.207 62 V CA -1.098 60.960 62.300 -0.403 0.000 1.059 62 V CB 2.438 33.898 31.823 -0.605 0.000 1.079 62 V HN 0.492 nan 8.190 nan 0.000 0.446 63 D N 1.006 121.309 120.400 -0.162 0.000 2.362 63 D HA 0.757 5.393 4.640 -0.008 0.000 0.247 63 D C -1.231 175.071 176.300 0.004 0.000 1.050 63 D CA -0.021 53.952 54.000 -0.046 0.000 0.839 63 D CB 2.013 42.796 40.800 -0.027 0.000 1.283 63 D HN 0.470 nan 8.370 nan 0.000 0.477 64 L N 2.578 123.843 121.223 0.069 0.000 2.333 64 L HA 0.419 4.754 4.340 -0.008 0.000 0.280 64 L C -0.445 176.474 176.870 0.082 0.000 1.004 64 L CA -0.575 54.327 54.840 0.103 0.000 0.820 64 L CB 1.189 43.346 42.059 0.164 0.000 1.247 64 L HN 0.144 nan 8.230 nan 0.000 0.416 65 N N 1.079 119.796 118.700 0.028 0.000 2.690 65 N HA 0.536 5.272 4.740 -0.008 0.000 0.255 65 N C -0.729 174.734 175.510 -0.079 0.000 1.195 65 N CA -0.336 52.684 53.050 -0.049 0.000 0.790 65 N CB 1.827 40.273 38.487 -0.069 0.000 1.216 65 N HN 0.580 nan 8.380 nan 0.000 0.528 66 T N -0.366 114.114 114.554 -0.123 0.000 2.804 66 T HA 0.530 4.875 4.350 -0.008 0.000 0.290 66 T C -1.398 173.107 174.700 -0.325 0.000 1.099 66 T CA -0.585 61.416 62.100 -0.165 0.000 1.011 66 T CB 1.035 69.857 68.868 -0.075 0.000 1.291 66 T HN -0.034 nan 8.240 nan 0.000 0.523 67 K N 1.554 121.762 120.400 -0.319 0.000 2.281 67 K HA 0.565 4.881 4.320 -0.008 0.000 0.242 67 K C -0.467 175.967 176.600 -0.277 0.000 0.971 67 K CA -0.802 55.209 56.287 -0.460 0.000 0.834 67 K CB 1.785 33.857 32.500 -0.714 0.000 1.181 67 K HN 0.550 nan 8.250 nan 0.000 0.435 68 R N -0.050 120.288 120.500 -0.270 0.000 2.486 68 R HA 0.214 4.549 4.340 -0.008 0.000 0.286 68 R C 1.090 177.390 176.300 -0.000 0.000 0.999 68 R CA -0.177 55.854 56.100 -0.116 0.000 0.993 68 R CB 0.809 31.041 30.300 -0.113 0.000 1.084 68 R HN 0.744 nan 8.270 nan 0.000 0.487 69 T N -1.798 112.808 114.554 0.087 0.000 3.022 69 T HA 0.095 4.440 4.350 -0.008 0.000 0.250 69 T C 0.283 175.061 174.700 0.130 0.000 1.060 69 T CA 0.054 62.240 62.100 0.143 0.000 1.013 69 T CB 0.128 69.044 68.868 0.080 0.000 0.982 69 T HN 0.543 nan 8.240 nan 0.000 0.508 70 K N 0.674 121.168 120.400 0.156 0.000 2.587 70 K HA 0.291 4.606 4.320 -0.008 0.000 0.276 70 K C -1.423 175.319 176.600 0.237 0.000 0.956 70 K CA -0.890 55.492 56.287 0.157 0.000 0.857 70 K CB 1.473 34.009 32.500 0.061 0.000 1.431 70 K HN 0.028 nan 8.250 nan 0.000 0.420 71 K N 1.887 122.391 120.400 0.175 0.000 2.364 71 K HA -0.060 4.255 4.320 -0.008 0.000 0.265 71 K C -0.094 176.678 176.600 0.287 0.000 1.189 71 K CA 0.448 56.844 56.287 0.182 0.000 1.224 71 K CB 0.009 32.596 32.500 0.146 0.000 0.813 71 K HN 0.613 nan 8.250 nan 0.000 0.490 72 S N 3.150 118.963 115.700 0.188 0.000 2.593 72 S HA -0.129 4.337 4.470 -0.008 0.000 0.300 72 S C -0.229 174.551 174.600 0.301 0.000 1.267 72 S CA -0.236 57.990 58.200 0.043 0.000 1.065 72 S CB 0.516 63.525 63.200 -0.318 0.000 0.807 72 S HN 0.618 nan 8.310 nan 0.000 0.499 73 Q N 3.316 123.286 119.800 0.283 0.000 2.267 73 Q HA 0.258 4.593 4.340 -0.008 0.000 0.255 73 Q C -0.600 175.712 176.000 0.521 0.000 0.923 73 Q CA 0.098 56.148 55.803 0.411 0.000 0.925 73 Q CB 0.597 29.574 28.738 0.399 0.000 1.195 73 Q HN 0.828 nan 8.270 nan 0.000 0.417 74 H N 2.715 121.917 119.070 0.219 0.000 2.604 74 H HA 0.324 4.875 4.556 -0.009 0.000 0.306 74 H C 0.046 175.363 175.328 -0.018 0.000 1.075 74 H CA -0.382 55.624 56.048 -0.070 0.000 1.357 74 H CB 0.807 30.420 29.762 -0.248 0.000 1.426 74 H HN 0.909 nan 8.280 nan 0.000 0.470 75 T N 0.880 115.516 114.554 0.136 0.000 2.773 75 T HA -0.012 4.333 4.350 -0.008 0.000 0.337 75 T C 1.530 176.116 174.700 -0.191 0.000 1.086 75 T CA -0.019 62.078 62.100 -0.005 0.000 0.998 75 T CB 0.564 69.448 68.868 0.027 0.000 1.281 75 T HN 0.616 nan 8.240 nan 0.000 0.525 76 S N -0.890 114.731 115.700 -0.131 0.000 2.492 76 S HA 0.152 4.617 4.470 -0.008 0.000 0.218 76 S C 0.589 175.109 174.600 -0.134 0.000 1.016 76 S CA -0.349 57.755 58.200 -0.159 0.000 0.916 76 S CB -0.022 63.124 63.200 -0.091 0.000 0.791 76 S HN 0.705 nan 8.310 nan 0.000 0.513 77 E N 1.294 121.445 120.200 -0.082 0.000 3.659 77 E HA 0.415 4.760 4.350 -0.008 0.000 0.217 77 E C 0.950 177.542 176.600 -0.014 0.000 1.141 77 E CA 0.089 56.461 56.400 -0.046 0.000 1.340 77 E CB 0.201 29.884 29.700 -0.028 0.000 1.295 77 E HN 0.455 nan 8.360 nan 0.000 0.434 78 G N 1.749 110.552 108.800 0.005 0.000 3.329 78 G HA2 -0.385 3.570 3.960 -0.008 0.000 0.220 78 G HA3 -0.385 3.570 3.960 -0.008 0.000 0.220 78 G C 0.772 175.727 174.900 0.092 0.000 1.358 78 G CA 0.401 45.543 45.100 0.070 0.000 0.856 78 G HN 0.470 nan 8.290 nan 0.000 0.551 79 T N -0.041 114.547 114.554 0.057 0.000 2.934 79 T HA 0.328 4.674 4.350 -0.008 0.000 0.321 79 T C -0.302 174.472 174.700 0.123 0.000 1.080 79 T CA 0.666 62.801 62.100 0.058 0.000 1.132 79 T CB 1.585 70.465 68.868 0.020 0.000 1.039 79 T HN 0.872 nan 8.240 nan 0.000 0.543 80 Y N 1.504 121.730 120.300 -0.122 0.000 2.376 80 Y HA 0.541 5.088 4.550 -0.005 0.000 0.340 80 Y C -0.396 175.231 175.900 -0.455 0.000 0.965 80 Y CA -2.628 55.327 58.100 -0.242 0.000 1.078 80 Y CB 1.211 39.492 38.460 -0.299 0.000 1.193 80 Y HN 0.654 nan 8.280 nan 0.000 0.452 81 I N 6.317 126.741 120.570 -0.244 0.000 2.336 81 I HA 0.261 4.426 4.170 -0.008 0.000 0.292 81 I C -0.464 175.041 176.117 -1.020 0.000 0.991 81 I CA -0.626 60.334 61.300 -0.567 0.000 1.227 81 I CB 0.804 38.585 38.000 -0.364 0.000 1.366 81 I HN 0.441 nan 8.210 nan 0.000 0.466 82 H N 6.052 124.679 119.070 -0.739 0.000 2.457 82 H HA 0.425 4.978 4.556 -0.005 0.000 0.335 82 H C -1.043 173.841 175.328 -0.740 0.000 1.115 82 H CA -0.898 54.705 56.048 -0.742 0.000 1.219 82 H CB 1.530 31.032 29.762 -0.435 0.000 1.471 82 H HN 0.327 nan 8.280 nan 0.000 0.491 83 F N 2.234 122.193 119.950 0.015 0.000 2.307 83 F HA 0.332 4.855 4.527 -0.007 0.000 0.369 83 F C 0.685 176.455 175.800 -0.049 0.000 1.076 83 F CA -0.622 57.365 58.000 -0.022 0.000 1.149 83 F CB 0.734 39.723 39.000 -0.018 0.000 1.410 83 F HN 0.334 nan 8.300 nan 0.000 0.481 84 Q N 1.971 121.790 119.800 0.031 0.000 2.576 84 Q HA 0.741 5.076 4.340 -0.008 0.000 0.249 84 Q C -1.148 174.777 176.000 -0.124 0.000 1.041 84 Q CA -1.220 54.551 55.803 -0.053 0.000 0.928 84 Q CB 3.137 31.822 28.738 -0.089 0.000 1.302 84 Q HN 0.634 nan 8.270 nan 0.000 0.504 85 I N 0.461 120.918 120.570 -0.188 0.000 2.548 85 I HA 0.348 4.513 4.170 -0.008 0.000 0.287 85 I C -0.818 175.114 176.117 -0.309 0.000 1.103 85 I CA 0.070 61.173 61.300 -0.327 0.000 1.049 85 I CB 1.402 39.162 38.000 -0.400 0.000 1.232 85 I HN 0.772 nan 8.210 nan 0.000 0.429 86 S N 4.594 119.948 115.700 -0.577 0.000 3.410 86 S HA -0.091 4.374 4.470 -0.008 0.000 0.640 86 S C 0.612 175.281 174.600 0.116 0.000 2.552 86 S CA 1.308 59.353 58.200 -0.258 0.000 2.728 86 S CB -1.046 62.360 63.200 0.343 0.000 0.329 86 S HN 2.563 nan 8.310 nan 0.000 1.792 87 G N -0.915 108.148 108.800 0.438 0.000 2.207 87 G HA2 -0.003 3.953 3.960 -0.008 0.000 0.216 87 G HA3 -0.003 3.953 3.960 -0.008 0.000 0.216 87 G C -0.206 174.879 174.900 0.308 0.000 1.053 87 G CA 0.077 45.347 45.100 0.283 0.000 0.764 87 G HN 1.497 nan 8.290 nan 0.000 0.495 88 V N 0.693 120.918 119.914 0.519 0.000 2.555 88 V HA 0.948 5.064 4.120 -0.008 0.000 0.302 88 V C 0.555 176.857 176.094 0.347 0.000 1.038 88 V CA 0.293 62.802 62.300 0.348 0.000 0.887 88 V CB 1.941 33.979 31.823 0.358 0.000 0.991 88 V HN 1.000 nan 8.190 nan 0.000 0.434 89 T N 0.081 114.729 114.554 0.156 0.000 2.754 89 T HA 0.473 4.818 4.350 -0.008 0.000 0.296 89 T C -0.464 174.254 174.700 0.029 0.000 1.205 89 T CA -1.031 61.193 62.100 0.208 0.000 1.009 89 T CB 1.493 70.429 68.868 0.112 0.000 1.368 89 T HN 0.602 nan 8.240 nan 0.000 0.509 90 N N 0.404 119.209 118.700 0.175 0.000 2.290 90 N HA 0.176 4.911 4.740 -0.008 0.000 0.269 90 N C 0.929 176.432 175.510 -0.012 0.000 1.295 90 N CA 0.200 53.296 53.050 0.078 0.000 0.932 90 N CB -0.586 38.029 38.487 0.212 0.000 1.128 90 N HN 0.952 nan 8.380 nan 0.000 0.532 91 T N -5.190 109.361 114.554 -0.005 0.000 3.085 91 T HA 0.155 4.500 4.350 -0.008 0.000 0.264 91 T C 0.263 174.969 174.700 0.011 0.000 1.019 91 T CA -0.430 61.663 62.100 -0.011 0.000 0.910 91 T CB -0.285 68.569 68.868 -0.024 0.000 1.059 91 T HN 0.451 nan 8.240 nan 0.000 0.542 92 E N 2.321 122.537 120.200 0.027 0.000 2.480 92 E HA 0.109 4.454 4.350 -0.008 0.000 0.258 92 E C -0.215 176.397 176.600 0.021 0.000 0.984 92 E CA 0.196 56.612 56.400 0.028 0.000 0.930 92 E CB 0.466 30.189 29.700 0.038 0.000 0.936 92 E HN 0.189 nan 8.360 nan 0.000 0.466 93 K N 2.609 123.020 120.400 0.019 0.000 2.166 93 K HA 0.454 4.769 4.320 -0.008 0.000 0.245 93 K C -0.019 176.592 176.600 0.019 0.000 0.967 93 K CA -0.795 55.503 56.287 0.018 0.000 0.863 93 K CB 1.052 33.562 32.500 0.015 0.000 1.107 93 K HN 0.403 nan 8.250 nan 0.000 0.436 94 L N 3.333 124.569 121.223 0.021 0.000 2.357 94 L HA 0.237 4.572 4.340 -0.008 0.000 0.273 94 L C -0.807 176.072 176.870 0.016 0.000 1.080 94 L CA -1.632 53.221 54.840 0.021 0.000 0.803 94 L CB 0.949 43.023 42.059 0.025 0.000 1.174 94 L HN 0.450 nan 8.230 nan 0.000 0.443 95 P HA -0.086 nan 4.420 nan 0.000 0.221 95 P C -0.098 177.207 177.300 0.009 0.000 1.145 95 P CA 1.098 64.205 63.100 0.012 0.000 0.795 95 P CB 0.158 31.866 31.700 0.012 0.000 0.775 96 T N -0.541 114.019 114.554 0.010 0.000 3.012 96 T HA 0.312 4.657 4.350 -0.008 0.000 0.330 96 T C -3.179 171.525 174.700 0.006 0.000 1.321 96 T CA -1.547 60.556 62.100 0.005 0.000 1.067 96 T CB 2.069 70.939 68.868 0.004 0.000 1.235 96 T HN -0.101 nan 8.240 nan 0.000 0.479 97 P HA 0.287 nan 4.420 nan 0.000 0.271 97 P C -0.018 177.273 177.300 -0.014 0.000 1.233 97 P CA -0.406 62.691 63.100 -0.006 0.000 0.764 97 P CB 0.313 31.993 31.700 -0.033 0.000 0.825 98 I N 0.013 120.585 120.570 0.004 0.000 3.244 98 I HA 0.496 4.662 4.170 -0.008 0.000 0.314 98 I C 0.309 176.403 176.117 -0.037 0.000 1.043 98 I CA -0.745 60.556 61.300 0.003 0.000 1.099 98 I CB 0.807 38.826 38.000 0.031 0.000 1.449 98 I HN 0.218 nan 8.210 nan 0.000 0.625 99 E N 3.018 123.203 120.200 -0.025 0.000 2.373 99 E HA 0.325 4.670 4.350 -0.008 0.000 0.251 99 E C -1.323 175.293 176.600 0.027 0.000 0.923 99 E CA -0.629 55.727 56.400 -0.072 0.000 0.798 99 E CB 1.229 30.905 29.700 -0.040 0.000 1.303 99 E HN 0.653 nan 8.360 nan 0.000 0.412 100 L N 6.091 127.330 121.223 0.025 0.000 2.584 100 L HA 0.120 4.455 4.340 -0.008 0.000 0.272 100 L C -1.676 175.412 176.870 0.363 0.000 1.195 100 L CA -1.191 53.754 54.840 0.174 0.000 0.920 100 L CB -0.123 42.044 42.059 0.180 0.000 1.173 100 L HN 0.267 nan 8.230 nan 0.000 0.489 101 P HA 0.025 nan 4.420 nan 0.000 0.264 101 P C -0.771 176.647 177.300 0.195 0.000 1.236 101 P CA -0.175 63.050 63.100 0.208 0.000 0.811 101 P CB 0.996 32.772 31.700 0.127 0.000 0.840 102 L N 4.004 125.307 121.223 0.133 0.000 2.334 102 L HA 0.568 4.903 4.340 -0.008 0.000 0.276 102 L C -0.109 176.679 176.870 -0.137 0.000 1.014 102 L CA -0.548 54.237 54.840 -0.092 0.000 0.815 102 L CB 1.759 43.495 42.059 -0.538 0.000 1.268 102 L HN 0.217 nan 8.230 nan 0.000 0.428 103 K N 3.949 124.273 120.400 -0.126 0.000 2.664 103 K HA 0.510 4.825 4.320 -0.008 0.000 0.234 103 K C -1.848 174.673 176.600 -0.131 0.000 0.980 103 K CA -0.497 55.732 56.287 -0.098 0.000 0.996 103 K CB 1.211 33.689 32.500 -0.037 0.000 1.190 103 K HN 0.484 nan 8.250 nan 0.000 0.479 104 V N 4.428 124.248 119.914 -0.157 0.000 2.364 104 V HA 0.290 4.405 4.120 -0.008 0.000 0.272 104 V C -0.169 175.862 176.094 -0.104 0.000 1.036 104 V CA -0.610 61.581 62.300 -0.181 0.000 0.880 104 V CB 0.987 32.617 31.823 -0.322 0.000 0.991 104 V HN 0.560 nan 8.190 nan 0.000 0.460 105 K N 3.913 124.235 120.400 -0.131 0.000 2.263 105 K HA 0.626 4.941 4.320 -0.008 0.000 0.272 105 K C -1.021 175.492 176.600 -0.146 0.000 1.033 105 K CA -0.491 55.732 56.287 -0.107 0.000 0.884 105 K CB 1.972 34.416 32.500 -0.093 0.000 1.107 105 K HN 0.499 nan 8.250 nan 0.000 0.460 106 V N 4.629 124.468 119.914 -0.125 0.000 2.370 106 V HA 0.133 4.248 4.120 -0.008 0.000 0.283 106 V C 0.400 176.400 176.094 -0.158 0.000 1.023 106 V CA -0.619 61.548 62.300 -0.221 0.000 0.857 106 V CB 1.020 32.728 31.823 -0.192 0.000 0.985 106 V HN 0.921 nan 8.190 nan 0.000 0.443 107 H N 3.710 122.748 119.070 -0.054 0.000 3.141 107 H HA -0.241 4.310 4.556 -0.008 0.000 0.260 107 H C 1.503 176.811 175.328 -0.034 0.000 1.132 107 H CA 1.756 57.780 56.048 -0.040 0.000 1.171 107 H CB -1.288 28.455 29.762 -0.032 0.000 1.274 107 H HN 1.351 nan 8.280 nan 0.000 0.329 108 G N -0.746 108.075 108.800 0.035 0.000 2.380 108 G HA2 -0.195 3.760 3.960 -0.008 0.000 0.197 108 G HA3 -0.195 3.760 3.960 -0.008 0.000 0.197 108 G C 0.120 175.021 174.900 0.002 0.000 1.001 108 G CA 0.105 45.217 45.100 0.019 0.000 0.668 108 G HN 0.599 nan 8.290 nan 0.000 0.483 109 K N 0.893 121.294 120.400 0.002 0.000 2.340 109 K HA 0.627 4.942 4.320 -0.008 0.000 0.244 109 K C -1.408 175.176 176.600 -0.026 0.000 0.973 109 K CA -1.114 55.167 56.287 -0.010 0.000 0.828 109 K CB 1.704 34.204 32.500 -0.000 0.000 1.226 109 K HN -0.038 nan 8.250 nan 0.000 0.437 110 D N 1.662 122.045 120.400 -0.028 0.000 2.571 110 D HA -0.010 4.625 4.640 -0.008 0.000 0.231 110 D C -0.503 175.772 176.300 -0.042 0.000 1.133 110 D CA 0.930 54.910 54.000 -0.035 0.000 0.862 110 D CB 0.385 41.164 40.800 -0.034 0.000 1.179 110 D HN 0.547 nan 8.370 nan 0.000 0.474 111 S N 1.237 116.915 115.700 -0.037 0.000 2.789 111 S HA 0.558 5.023 4.470 -0.008 0.000 0.286 111 S C -2.831 171.713 174.600 -0.093 0.000 1.153 111 S CA -1.646 56.503 58.200 -0.086 0.000 1.084 111 S CB 1.701 64.857 63.200 -0.072 0.000 1.036 111 S HN 0.020 nan 8.310 nan 0.000 0.484 112 P HA 0.146 nan 4.420 nan 0.000 0.266 112 P C -0.554 176.652 177.300 -0.157 0.000 1.193 112 P CA -0.186 62.841 63.100 -0.121 0.000 0.770 112 P CB 0.352 31.979 31.700 -0.123 0.000 0.836 113 L N 2.261 123.422 121.223 -0.102 0.000 2.421 113 L HA 0.548 4.883 4.340 -0.008 0.000 0.263 113 L C 0.653 177.453 176.870 -0.117 0.000 1.122 113 L CA -0.273 54.515 54.840 -0.087 0.000 0.804 113 L CB 0.443 42.405 42.059 -0.161 0.000 1.150 113 L HN 0.335 nan 8.230 nan 0.000 0.457 114 K N 1.289 121.625 120.400 -0.106 0.000 2.561 114 K HA 0.253 4.568 4.320 -0.008 0.000 0.254 114 K C -1.566 174.971 176.600 -0.105 0.000 0.942 114 K CA -0.617 55.515 56.287 -0.259 0.000 0.818 114 K CB 1.184 33.406 32.500 -0.463 0.000 1.306 114 K HN 0.483 nan 8.250 nan 0.000 0.435 115 Y N -0.400 119.950 120.300 0.083 0.000 4.134 115 Y HA -0.253 4.293 4.550 -0.007 0.000 0.234 115 Y C -0.832 175.193 175.900 0.209 0.000 1.200 115 Y CA 0.728 58.886 58.100 0.097 0.000 1.958 115 Y CB -1.998 36.494 38.460 0.053 0.000 1.605 115 Y HN 0.599 nan 8.280 nan 0.000 0.690 116 W N 5.079 126.412 121.300 0.054 0.000 2.287 116 W HA 0.414 5.070 4.660 -0.007 0.000 0.313 116 W C -1.867 174.615 176.519 -0.061 0.000 1.267 116 W CA -1.416 55.928 57.345 -0.001 0.000 1.201 116 W CB 1.203 30.650 29.460 -0.022 0.000 1.196 116 W HN -0.005 nan 8.180 nan 0.000 0.536 117 P HA 0.363 nan 4.420 nan 0.000 0.281 117 P C -1.489 175.256 177.300 -0.925 0.000 1.281 117 P CA -0.303 62.448 63.100 -0.580 0.000 0.811 117 P CB 1.841 33.184 31.700 -0.595 0.000 1.154 118 K N -0.160 119.787 120.400 -0.755 0.000 2.208 118 K HA 0.595 4.910 4.320 -0.008 0.000 0.247 118 K C -0.883 175.248 176.600 -0.781 0.000 0.953 118 K CA -0.457 55.453 56.287 -0.627 0.000 0.837 118 K CB 1.074 33.395 32.500 -0.299 0.000 1.131 118 K HN 0.318 nan 8.250 nan 0.000 0.431 119 F N 0.917 120.772 119.950 -0.159 0.000 2.529 119 F HA 0.206 4.728 4.527 -0.008 0.000 0.320 119 F C 0.951 176.702 175.800 -0.081 0.000 1.118 119 F CA -0.855 57.071 58.000 -0.123 0.000 0.915 119 F CB 1.630 40.547 39.000 -0.138 0.000 1.161 119 F HN 0.542 nan 8.300 nan 0.000 0.445 120 D N 1.196 121.672 120.400 0.127 0.000 2.183 120 D HA -0.057 4.578 4.640 -0.008 0.000 0.205 120 D C 0.254 176.591 176.300 0.060 0.000 0.962 120 D CA 0.685 54.722 54.000 0.062 0.000 0.849 120 D CB 0.123 40.945 40.800 0.036 0.000 0.978 120 D HN 0.417 nan 8.370 nan 0.000 0.488 121 K N 1.753 122.194 120.400 0.068 0.000 2.484 121 K HA -0.035 4.281 4.320 -0.008 0.000 0.280 121 K C 1.354 177.958 176.600 0.006 0.000 1.013 121 K CA 0.055 56.353 56.287 0.019 0.000 1.029 121 K CB 1.215 33.700 32.500 -0.024 0.000 0.902 121 K HN 0.017 nan 8.250 nan 0.000 0.481 122 K N 3.008 123.412 120.400 0.006 0.000 2.155 122 K HA -0.165 4.150 4.320 -0.008 0.000 0.203 122 K C 0.394 176.985 176.600 -0.015 0.000 1.052 122 K CA 1.077 57.367 56.287 0.006 0.000 0.948 122 K CB 0.284 32.794 32.500 0.017 0.000 0.728 122 K HN 0.601 nan 8.250 nan 0.000 0.448 123 Q N 0.949 120.733 119.800 -0.027 0.000 2.323 123 Q HA 0.412 4.748 4.340 -0.008 0.000 0.271 123 Q C -1.648 174.299 176.000 -0.089 0.000 1.048 123 Q CA -0.849 54.927 55.803 -0.044 0.000 0.792 123 Q CB 1.490 30.229 28.738 0.002 0.000 1.280 123 Q HN 0.207 nan 8.270 nan 0.000 0.441 124 L N 2.202 123.338 121.223 -0.145 0.000 2.370 124 L HA 0.820 5.155 4.340 -0.008 0.000 0.266 124 L C -0.310 176.455 176.870 -0.177 0.000 1.002 124 L CA -1.239 53.482 54.840 -0.198 0.000 0.818 124 L CB 2.098 43.939 42.059 -0.363 0.000 1.325 124 L HN 0.861 nan 8.230 nan 0.000 0.418 125 A N 1.778 124.510 122.820 -0.146 0.000 2.386 125 A HA 0.375 4.691 4.320 -0.008 0.000 0.248 125 A C 1.043 178.515 177.584 -0.186 0.000 1.082 125 A CA -0.178 51.757 52.037 -0.170 0.000 0.789 125 A CB 0.221 19.185 19.000 -0.060 0.000 1.025 125 A HN 0.803 nan 8.150 nan 0.000 0.490 126 I N 1.444 121.904 120.570 -0.184 0.000 2.454 126 I HA -0.245 3.921 4.170 -0.008 0.000 0.254 126 I C 2.506 178.471 176.117 -0.254 0.000 1.156 126 I CA 1.767 62.992 61.300 -0.125 0.000 1.433 126 I CB -0.206 37.821 38.000 0.045 0.000 1.082 126 I HN 0.843 nan 8.210 nan 0.000 0.432 127 S N -0.486 115.048 115.700 -0.277 0.000 2.402 127 S HA -0.132 4.333 4.470 -0.008 0.000 0.229 127 S C 1.921 176.394 174.600 -0.212 0.000 1.021 127 S CA 1.467 59.352 58.200 -0.526 0.000 0.974 127 S CB -0.709 62.502 63.200 0.018 0.000 0.800 127 S HN 0.344 nan 8.310 nan 0.000 0.484 128 T N 3.022 117.499 114.554 -0.127 0.000 2.812 128 T HA 0.174 4.519 4.350 -0.008 0.000 0.264 128 T C 1.725 176.367 174.700 -0.096 0.000 1.042 128 T CA 1.258 63.308 62.100 -0.084 0.000 1.140 128 T CB -0.476 68.305 68.868 -0.144 0.000 0.870 128 T HN 0.293 nan 8.240 nan 0.000 0.445 129 L N 1.217 122.311 121.223 -0.215 0.000 1.994 129 L HA -0.127 4.208 4.340 -0.008 0.000 0.208 129 L C 2.705 179.366 176.870 -0.347 0.000 1.071 129 L CA 1.578 56.251 54.840 -0.280 0.000 0.745 129 L CB -0.712 41.136 42.059 -0.352 0.000 0.892 129 L HN 0.345 nan 8.230 nan 0.000 0.431 130 D N 0.092 120.254 120.400 -0.397 0.000 2.157 130 D HA -0.305 4.331 4.640 -0.008 0.000 0.191 130 D C 2.123 178.383 176.300 -0.066 0.000 1.004 130 D CA 1.910 55.741 54.000 -0.282 0.000 0.854 130 D CB -0.007 40.706 40.800 -0.145 0.000 0.936 130 D HN 0.236 nan 8.370 nan 0.000 0.446 131 F N 1.771 121.711 119.950 -0.015 0.000 2.031 131 F HA -0.149 4.374 4.527 -0.007 0.000 0.295 131 F C 2.550 178.433 175.800 0.138 0.000 1.133 131 F CA 1.478 59.588 58.000 0.183 0.000 1.188 131 F CB -0.343 38.732 39.000 0.125 0.000 0.974 131 F HN -0.141 nan 8.300 nan 0.000 0.473 132 E N 0.641 120.996 120.200 0.258 0.000 2.147 132 E HA -0.256 4.089 4.350 -0.008 0.000 0.199 132 E C 2.421 179.193 176.600 0.286 0.000 1.005 132 E CA 1.834 58.405 56.400 0.284 0.000 0.810 132 E CB -0.572 29.316 29.700 0.312 0.000 0.736 132 E HN 0.544 nan 8.360 nan 0.000 0.460 133 I N 0.403 121.022 120.570 0.081 0.000 2.193 133 I HA -0.231 3.935 4.170 -0.008 0.000 0.240 133 I C 2.560 178.555 176.117 -0.203 0.000 1.084 133 I CA 0.922 62.171 61.300 -0.085 0.000 1.365 133 I CB -0.202 37.547 38.000 -0.419 0.000 1.064 133 I HN -0.009 nan 8.210 nan 0.000 0.410 134 R N -0.500 119.843 120.500 -0.262 0.000 2.152 134 R HA -0.202 4.133 4.340 -0.008 0.000 0.232 134 R C 2.279 178.461 176.300 -0.196 0.000 1.117 134 R CA 1.095 57.002 56.100 -0.323 0.000 0.981 134 R CB -0.525 29.350 30.300 -0.709 0.000 0.870 134 R HN 0.410 nan 8.270 nan 0.000 0.451 135 H N 1.223 120.107 119.070 -0.310 0.000 2.293 135 H HA -0.156 4.396 4.556 -0.007 0.000 0.300 135 H C 2.153 177.438 175.328 -0.073 0.000 1.082 135 H CA 2.083 57.990 56.048 -0.234 0.000 1.308 135 H CB -0.055 29.532 29.762 -0.292 0.000 1.375 135 H HN 0.048 nan 8.280 nan 0.000 0.495 136 Q N 0.406 120.160 119.800 -0.077 0.000 2.084 136 Q HA -0.080 4.255 4.340 -0.008 0.000 0.202 136 Q C 2.325 178.227 176.000 -0.163 0.000 0.978 136 Q CA 1.888 57.625 55.803 -0.110 0.000 0.844 136 Q CB -0.512 28.126 28.738 -0.167 0.000 0.898 136 Q HN 0.616 nan 8.270 nan 0.000 0.426 137 L N 0.035 121.088 121.223 -0.283 0.000 2.083 137 L HA -0.131 4.204 4.340 -0.008 0.000 0.209 137 L C 2.416 179.195 176.870 -0.151 0.000 1.083 137 L CA 1.730 56.373 54.840 -0.329 0.000 0.752 137 L CB -1.018 40.820 42.059 -0.368 0.000 0.899 137 L HN 0.459 nan 8.230 nan 0.000 0.433 138 T N -3.896 110.594 114.554 -0.106 0.000 2.894 138 T HA -0.082 4.264 4.350 -0.008 0.000 0.258 138 T C 1.854 176.547 174.700 -0.012 0.000 1.043 138 T CA 0.325 62.413 62.100 -0.020 0.000 1.141 138 T CB -0.115 68.825 68.868 0.120 0.000 0.873 138 T HN 0.181 nan 8.240 nan 0.000 0.449 139 Q N 0.456 120.209 119.800 -0.078 0.000 2.123 139 Q HA 0.153 4.489 4.340 -0.008 0.000 0.199 139 Q C 2.109 178.101 176.000 -0.012 0.000 0.966 139 Q CA 0.867 56.622 55.803 -0.079 0.000 0.845 139 Q CB -0.071 28.525 28.738 -0.236 0.000 0.907 139 Q HN 0.466 nan 8.270 nan 0.000 0.439 140 I N -0.989 119.601 120.570 0.034 0.000 3.790 140 I HA -0.023 4.142 4.170 -0.008 0.000 0.305 140 I C 1.264 177.334 176.117 -0.079 0.000 1.253 140 I CA 0.762 62.073 61.300 0.020 0.000 1.355 140 I CB -0.404 37.625 38.000 0.048 0.000 1.137 140 I HN 0.225 nan 8.210 nan 0.000 0.435 141 H N 0.629 119.629 119.070 -0.117 0.000 2.528 141 H HA 0.307 4.858 4.556 -0.008 0.000 0.282 141 H C 0.872 176.124 175.328 -0.128 0.000 1.097 141 H CA 0.336 56.303 56.048 -0.133 0.000 1.121 141 H CB 0.564 30.219 29.762 -0.178 0.000 1.590 141 H HN 0.293 nan 8.280 nan 0.000 0.553 142 G N 2.374 111.181 108.800 0.011 0.000 2.386 142 G HA2 -0.287 3.669 3.960 -0.008 0.000 0.295 142 G HA3 -0.287 3.669 3.960 -0.008 0.000 0.295 142 G C -0.122 174.741 174.900 -0.061 0.000 0.979 142 G CA 0.108 45.201 45.100 -0.012 0.000 1.193 142 G HN 0.285 nan 8.290 nan 0.000 0.508 143 L N 0.497 121.641 121.223 -0.131 0.000 2.326 143 L HA 0.652 4.987 4.340 -0.008 0.000 0.278 143 L C 1.158 177.865 176.870 -0.273 0.000 1.092 143 L CA -0.049 54.578 54.840 -0.356 0.000 0.810 143 L CB 0.140 41.848 42.059 -0.584 0.000 1.153 143 L HN 0.643 nan 8.230 nan 0.000 0.439 144 Y N 2.162 122.485 120.300 0.038 0.000 4.545 144 Y HA -0.317 4.228 4.550 -0.008 0.000 0.306 144 Y C 1.897 177.831 175.900 0.057 0.000 1.060 144 Y CA 1.248 59.384 58.100 0.060 0.000 1.834 144 Y CB -1.486 37.029 38.460 0.092 0.000 1.008 144 Y HN 0.631 nan 8.280 nan 0.000 0.436 145 R N 1.475 122.066 120.500 0.151 0.000 2.159 145 R HA 0.007 4.342 4.340 -0.008 0.000 0.237 145 R C 0.874 177.227 176.300 0.087 0.000 1.131 145 R CA 1.372 57.537 56.100 0.108 0.000 0.982 145 R CB -0.351 29.989 30.300 0.067 0.000 0.868 145 R HN 0.568 nan 8.270 nan 0.000 0.453 146 S N -1.635 114.112 115.700 0.079 0.000 2.595 146 S HA 0.255 4.720 4.470 -0.008 0.000 0.281 146 S C 0.586 175.233 174.600 0.079 0.000 1.117 146 S CA -0.656 57.586 58.200 0.070 0.000 0.873 146 S CB 2.119 65.353 63.200 0.057 0.000 1.108 146 S HN 0.075 nan 8.310 nan 0.000 0.477 147 S N 0.182 115.925 115.700 0.071 0.000 2.547 147 S HA -0.076 4.389 4.470 -0.008 0.000 0.235 147 S C 0.932 175.577 174.600 0.075 0.000 0.980 147 S CA 0.865 59.108 58.200 0.072 0.000 0.941 147 S CB -0.644 62.590 63.200 0.056 0.000 0.763 147 S HN 0.880 nan 8.310 nan 0.000 0.532 148 D N 0.803 121.255 120.400 0.086 0.000 2.379 148 D HA 0.058 4.693 4.640 -0.008 0.000 0.208 148 D C 0.150 176.562 176.300 0.186 0.000 1.065 148 D CA 0.049 54.127 54.000 0.131 0.000 0.848 148 D CB -0.062 40.801 40.800 0.104 0.000 0.949 148 D HN 0.267 nan 8.370 nan 0.000 0.509 149 K N 0.655 121.103 120.400 0.080 0.000 2.682 149 K HA 0.252 4.567 4.320 -0.008 0.000 0.189 149 K C -0.013 176.549 176.600 -0.063 0.000 1.062 149 K CA -0.129 56.133 56.287 -0.041 0.000 0.997 149 K CB 1.080 33.532 32.500 -0.080 0.000 1.405 149 K HN 0.043 nan 8.250 nan 0.000 0.588 150 T N -3.129 111.419 114.554 -0.010 0.000 3.058 150 T HA 0.309 4.655 4.350 -0.008 0.000 0.278 150 T C 0.774 175.520 174.700 0.076 0.000 0.974 150 T CA -0.281 61.858 62.100 0.066 0.000 0.893 150 T CB 0.935 69.884 68.868 0.135 0.000 1.138 150 T HN 0.361 nan 8.240 nan 0.000 0.529 151 G N -0.832 107.961 108.800 -0.011 0.000 2.753 151 G HA2 0.710 4.666 3.960 -0.008 0.000 0.303 151 G HA3 0.710 4.666 3.960 -0.008 0.000 0.303 151 G C -0.111 174.758 174.900 -0.052 0.000 1.242 151 G CA -0.153 44.956 45.100 0.015 0.000 0.810 151 G HN 1.022 nan 8.290 nan 0.000 0.515 152 G N -1.681 107.114 108.800 -0.009 0.000 2.341 152 G HA2 0.586 4.542 3.960 -0.008 0.000 0.196 152 G HA3 0.586 4.542 3.960 -0.008 0.000 0.196 152 G C -0.652 174.259 174.900 0.017 0.000 1.231 152 G CA 0.466 45.519 45.100 -0.079 0.000 1.155 152 G HN 2.506 nan 8.290 nan 0.000 0.529 153 Y N -2.669 117.610 120.300 -0.035 0.000 2.852 153 Y HA 0.730 5.275 4.550 -0.008 0.000 0.350 153 Y C -1.120 174.814 175.900 0.057 0.000 1.272 153 Y CA -1.542 56.530 58.100 -0.047 0.000 1.086 153 Y CB 0.238 38.634 38.460 -0.107 0.000 1.408 153 Y HN 1.629 nan 8.280 nan 0.000 0.447 154 W N 1.016 122.484 121.300 0.282 0.000 3.029 154 W HA 0.838 5.494 4.660 -0.008 0.000 0.339 154 W C -1.997 174.705 176.519 0.305 0.000 1.198 154 W CA -1.238 56.217 57.345 0.184 0.000 1.148 154 W CB 2.260 31.751 29.460 0.051 0.000 1.451 154 W HN 0.899 nan 8.180 nan 0.000 0.564 155 K N 2.301 123.092 120.400 0.651 0.000 2.571 155 K HA 0.424 4.740 4.320 -0.008 0.000 0.252 155 K C -1.802 175.087 176.600 0.482 0.000 0.956 155 K CA -0.528 56.010 56.287 0.419 0.000 0.822 155 K CB 2.137 34.763 32.500 0.211 0.000 1.286 155 K HN 0.630 nan 8.250 nan 0.000 0.439 156 I N 2.389 123.286 120.570 0.545 0.000 2.488 156 I HA 0.313 4.478 4.170 -0.008 0.000 0.299 156 I C -0.215 176.072 176.117 0.283 0.000 0.984 156 I CA -0.687 60.864 61.300 0.418 0.000 1.250 156 I CB 2.110 40.412 38.000 0.504 0.000 1.389 156 I HN 0.513 nan 8.210 nan 0.000 0.488 157 T N 6.169 120.844 114.554 0.202 0.000 2.890 157 T HA 0.445 4.790 4.350 -0.008 0.000 0.295 157 T C -0.033 174.740 174.700 0.123 0.000 0.993 157 T CA -0.713 61.458 62.100 0.119 0.000 0.979 157 T CB 1.047 69.969 68.868 0.089 0.000 0.967 157 T HN 0.269 nan 8.240 nan 0.000 0.441 158 M N 2.387 122.053 119.600 0.109 0.000 2.159 158 M HA 0.342 4.817 4.480 -0.008 0.000 0.293 158 M C 1.344 177.687 176.300 0.072 0.000 1.186 158 M CA -0.618 54.751 55.300 0.114 0.000 1.073 158 M CB 0.027 32.707 32.600 0.134 0.000 1.419 158 M HN 0.341 nan 8.290 nan 0.000 0.490 159 N N 1.445 120.186 118.700 0.068 0.000 2.381 159 N HA -0.135 4.600 4.740 -0.008 0.000 0.182 159 N C 0.825 176.357 175.510 0.037 0.000 1.025 159 N CA 1.013 54.093 53.050 0.050 0.000 0.888 159 N CB -0.288 38.227 38.487 0.047 0.000 0.965 159 N HN 0.589 nan 8.380 nan 0.000 0.438 160 D N -1.374 119.048 120.400 0.037 0.000 2.347 160 D HA 0.081 4.716 4.640 -0.008 0.000 0.213 160 D C 1.347 177.654 176.300 0.011 0.000 0.985 160 D CA 0.919 54.934 54.000 0.024 0.000 0.879 160 D CB -0.183 40.633 40.800 0.026 0.000 0.919 160 D HN 0.222 nan 8.370 nan 0.000 0.526 161 G N 0.178 108.984 108.800 0.011 0.000 2.259 161 G HA2 -0.273 3.682 3.960 -0.008 0.000 0.217 161 G HA3 -0.273 3.682 3.960 -0.008 0.000 0.217 161 G C 0.469 175.349 174.900 -0.034 0.000 1.001 161 G CA 0.285 45.382 45.100 -0.005 0.000 0.627 161 G HN 0.815 nan 8.290 nan 0.000 0.501 162 S N 0.594 116.262 115.700 -0.053 0.000 2.569 162 S HA 0.538 5.003 4.470 -0.008 0.000 0.274 162 S C 0.339 174.814 174.600 -0.208 0.000 1.353 162 S CA 1.181 59.299 58.200 -0.136 0.000 1.023 162 S CB 1.461 64.575 63.200 -0.143 0.000 0.876 162 S HN 1.935 nan 8.310 nan 0.000 0.540 163 T N -1.151 113.193 114.554 -0.350 0.000 2.883 163 T HA 0.698 5.044 4.350 -0.008 0.000 0.296 163 T C -1.585 172.743 174.700 -0.621 0.000 1.117 163 T CA -0.818 61.077 62.100 -0.343 0.000 1.006 163 T CB 0.871 69.659 68.868 -0.133 0.000 1.191 163 T HN 0.668 nan 8.240 nan 0.000 0.508 164 Y N 0.218 120.569 120.300 0.086 0.000 2.492 164 Y HA 0.679 5.224 4.550 -0.007 0.000 0.346 164 Y C -0.125 175.763 175.900 -0.019 0.000 0.997 164 Y CA -0.880 57.267 58.100 0.078 0.000 1.025 164 Y CB 2.423 41.032 38.460 0.249 0.000 1.263 164 Y HN 1.054 nan 8.280 nan 0.000 0.454 165 Q N 0.471 120.132 119.800 -0.231 0.000 2.522 165 Q HA 0.811 5.147 4.340 -0.008 0.000 0.285 165 Q C -1.855 173.563 176.000 -0.970 0.000 0.982 165 Q CA -0.943 54.445 55.803 -0.691 0.000 0.805 165 Q CB 2.570 31.093 28.738 -0.358 0.000 1.457 165 Q HN 0.540 nan 8.270 nan 0.000 0.394 166 S N 0.470 115.343 115.700 -1.379 0.000 2.546 166 S HA 0.303 4.769 4.470 -0.008 0.000 0.274 166 S C -1.808 172.543 174.600 -0.416 0.000 1.121 166 S CA -0.660 57.056 58.200 -0.806 0.000 0.887 166 S CB 1.713 64.561 63.200 -0.586 0.000 1.094 166 S HN 0.690 nan 8.310 nan 0.000 0.474 167 D N 3.877 124.184 120.400 -0.155 0.000 2.365 167 D HA 0.214 4.850 4.640 -0.008 0.000 0.237 167 D C 1.338 177.680 176.300 0.070 0.000 1.190 167 D CA -0.212 53.776 54.000 -0.019 0.000 0.867 167 D CB 0.745 41.531 40.800 -0.022 0.000 1.050 167 D HN 0.606 nan 8.370 nan 0.000 0.491 168 L N 2.847 124.131 121.223 0.101 0.000 2.450 168 L HA -0.203 4.133 4.340 -0.008 0.000 0.225 168 L C 2.298 179.315 176.870 0.245 0.000 1.145 168 L CA 0.787 55.722 54.840 0.159 0.000 0.801 168 L CB -0.451 41.639 42.059 0.051 0.000 0.924 168 L HN 0.343 nan 8.230 nan 0.000 0.447 169 S N -0.751 115.051 115.700 0.170 0.000 2.603 169 S HA 0.058 4.524 4.470 -0.008 0.000 0.220 169 S C 0.454 175.135 174.600 0.135 0.000 0.967 169 S CA -0.327 57.977 58.200 0.173 0.000 0.920 169 S CB -0.133 63.133 63.200 0.109 0.000 0.773 169 S HN 0.484 nan 8.310 nan 0.000 0.529 170 K N -0.067 120.412 120.400 0.130 0.000 2.556 170 K HA 0.476 4.792 4.320 -0.008 0.000 0.274 170 K C -1.210 175.470 176.600 0.134 0.000 0.966 170 K CA -1.106 55.233 56.287 0.087 0.000 0.865 170 K CB 1.384 33.908 32.500 0.039 0.000 1.444 170 K HN -0.088 nan 8.250 nan 0.000 0.433 171 K N 0.460 120.913 120.400 0.089 0.000 2.188 171 K HA 0.114 4.430 4.320 -0.008 0.000 0.246 171 K C -0.620 176.083 176.600 0.172 0.000 1.026 171 K CA -0.418 55.947 56.287 0.131 0.000 0.871 171 K CB 0.249 32.685 32.500 -0.108 0.000 1.042 171 K HN 0.498 nan 8.250 nan 0.000 0.509 172 F N 2.291 122.251 119.950 0.018 0.000 2.578 172 F HA -0.032 4.490 4.527 -0.008 0.000 0.381 172 F C 0.540 176.228 175.800 -0.187 0.000 1.069 172 F CA 0.122 58.043 58.000 -0.132 0.000 1.231 172 F CB 0.411 39.174 39.000 -0.395 0.000 1.086 172 F HN 0.389 nan 8.300 nan 0.000 0.564 173 E N 6.692 126.420 120.200 -0.786 0.000 1.774 173 E HA -0.103 4.243 4.350 -0.008 0.000 0.265 173 E C 0.468 176.655 176.600 -0.689 0.000 1.207 173 E CA 0.349 56.412 56.400 -0.562 0.000 1.054 173 E CB -0.262 29.181 29.700 -0.429 0.000 1.074 173 E HN 0.732 nan 8.360 nan 0.000 0.433 174 Y N 1.236 121.403 120.300 -0.223 0.000 2.293 174 Y HA -0.168 4.378 4.550 -0.007 0.000 0.291 174 Y C 1.892 177.844 175.900 0.087 0.000 1.137 174 Y CA 1.137 59.283 58.100 0.078 0.000 1.202 174 Y CB -0.146 38.453 38.460 0.232 0.000 0.990 174 Y HN 0.486 nan 8.280 nan 0.000 0.537 175 N N -0.836 117.976 118.700 0.188 0.000 2.272 175 N HA -0.157 4.578 4.740 -0.008 0.000 0.185 175 N C 1.277 176.903 175.510 0.194 0.000 1.014 175 N CA 1.592 54.739 53.050 0.162 0.000 0.870 175 N CB -0.221 38.326 38.487 0.099 0.000 0.975 175 N HN 0.395 nan 8.380 nan 0.000 0.433 176 T N -2.458 112.163 114.554 0.111 0.000 3.085 176 T HA 0.100 4.446 4.350 -0.008 0.000 0.264 176 T C 0.180 174.948 174.700 0.114 0.000 1.019 176 T CA -0.449 61.721 62.100 0.116 0.000 0.910 176 T CB 0.187 69.010 68.868 -0.074 0.000 1.059 176 T HN 0.079 nan 8.240 nan 0.000 0.542 177 E N 2.619 122.937 120.200 0.197 0.000 2.652 177 E HA 0.003 4.348 4.350 -0.008 0.000 0.255 177 E C -0.104 176.696 176.600 0.333 0.000 0.952 177 E CA 0.100 56.673 56.400 0.288 0.000 0.947 177 E CB 0.487 30.494 29.700 0.512 0.000 0.912 177 E HN 0.268 nan 8.360 nan 0.000 0.489 178 K N 5.388 125.926 120.400 0.230 0.000 2.098 178 K HA 0.341 4.657 4.320 -0.008 0.000 0.244 178 K C -2.181 174.495 176.600 0.127 0.000 1.014 178 K CA -1.834 54.593 56.287 0.232 0.000 0.917 178 K CB 0.216 32.860 32.500 0.239 0.000 1.072 178 K HN 0.483 nan 8.250 nan 0.000 0.477 179 P HA 0.106 nan 4.420 nan 0.000 0.269 179 P C -2.459 174.760 177.300 -0.136 0.000 1.217 179 P CA -0.979 62.145 63.100 0.041 0.000 0.783 179 P CB -0.622 31.170 31.700 0.154 0.000 0.898 180 P HA 0.093 nan 4.420 nan 0.000 0.270 180 P C -0.231 177.003 177.300 -0.112 0.000 1.221 180 P CA 0.480 63.466 63.100 -0.189 0.000 0.788 180 P CB 0.169 31.813 31.700 -0.093 0.000 0.904 181 I N -2.332 118.161 120.570 -0.130 0.000 2.892 181 I HA 0.509 4.674 4.170 -0.008 0.000 0.306 181 I C -0.542 175.548 176.117 -0.045 0.000 1.078 181 I CA -1.157 60.098 61.300 -0.075 0.000 1.032 181 I CB 2.085 40.013 38.000 -0.120 0.000 1.229 181 I HN 0.012 nan 8.210 nan 0.000 0.435 182 N N 4.139 122.838 118.700 -0.002 0.000 2.399 182 N HA 0.225 4.960 4.740 -0.008 0.000 0.259 182 N C 1.248 176.759 175.510 0.003 0.000 1.160 182 N CA -0.103 52.949 53.050 0.004 0.000 0.946 182 N CB 1.548 40.050 38.487 0.025 0.000 1.156 182 N HN 0.789 nan 8.380 nan 0.000 0.489 183 I N -0.209 120.348 120.570 -0.022 0.000 2.454 183 I HA -0.195 3.970 4.170 -0.008 0.000 0.254 183 I C 1.349 177.480 176.117 0.024 0.000 1.156 183 I CA 1.275 62.565 61.300 -0.017 0.000 1.433 183 I CB -0.172 37.789 38.000 -0.065 0.000 1.082 183 I HN 0.206 nan 8.210 nan 0.000 0.432 184 D N 1.163 121.578 120.400 0.026 0.000 2.378 184 D HA -0.161 4.475 4.640 -0.008 0.000 0.227 184 D C 1.288 177.613 176.300 0.043 0.000 1.012 184 D CA 0.691 54.713 54.000 0.037 0.000 0.905 184 D CB -0.390 40.429 40.800 0.031 0.000 0.895 184 D HN 0.642 nan 8.370 nan 0.000 0.532 185 E N -0.258 119.971 120.200 0.048 0.000 2.526 185 E HA 0.218 4.564 4.350 -0.008 0.000 0.208 185 E C 0.327 176.972 176.600 0.074 0.000 0.997 185 E CA -0.355 56.080 56.400 0.058 0.000 0.961 185 E CB 0.858 30.594 29.700 0.060 0.000 1.030 185 E HN 0.320 nan 8.360 nan 0.000 0.483 186 I N 2.528 123.145 120.570 0.078 0.000 2.581 186 I HA -0.059 4.107 4.170 -0.008 0.000 0.285 186 I C 1.553 177.726 176.117 0.094 0.000 1.129 186 I CA 0.320 61.680 61.300 0.100 0.000 1.397 186 I CB 0.655 38.715 38.000 0.100 0.000 1.399 186 I HN 0.019 nan 8.210 nan 0.000 0.537 187 K N 4.439 124.896 120.400 0.095 0.000 2.005 187 K HA -0.042 4.273 4.320 -0.008 0.000 0.206 187 K C 0.690 177.342 176.600 0.088 0.000 1.044 187 K CA 1.218 57.553 56.287 0.080 0.000 0.942 187 K CB 0.263 32.805 32.500 0.069 0.000 0.727 187 K HN 0.759 nan 8.250 nan 0.000 0.439 188 T N -1.086 113.529 114.554 0.102 0.000 2.893 188 T HA 0.540 4.885 4.350 -0.008 0.000 0.293 188 T C -0.514 174.267 174.700 0.136 0.000 1.027 188 T CA -0.973 61.190 62.100 0.105 0.000 0.988 188 T CB 1.397 70.317 68.868 0.087 0.000 1.043 188 T HN 0.074 nan 8.240 nan 0.000 0.461 189 I N 2.838 123.486 120.570 0.131 0.000 2.418 189 I HA 0.498 4.664 4.170 -0.008 0.000 0.287 189 I C -0.225 175.952 176.117 0.100 0.000 1.008 189 I CA -0.678 60.709 61.300 0.145 0.000 1.104 189 I CB 1.787 39.869 38.000 0.137 0.000 1.264 189 I HN 0.801 nan 8.210 nan 0.000 0.438 190 E N 6.840 127.121 120.200 0.135 0.000 2.283 190 E HA 0.668 5.013 4.350 -0.008 0.000 0.258 190 E C -1.594 175.059 176.600 0.089 0.000 0.893 190 E CA -0.563 55.885 56.400 0.079 0.000 0.798 190 E CB 1.924 31.680 29.700 0.093 0.000 1.242 190 E HN 0.722 nan 8.360 nan 0.000 0.414 191 A N 3.743 126.539 122.820 -0.040 0.000 2.242 191 A HA 0.646 4.962 4.320 -0.008 0.000 0.304 191 A C -0.324 177.095 177.584 -0.274 0.000 1.100 191 A CA -0.437 51.534 52.037 -0.110 0.000 0.860 191 A CB 1.019 19.902 19.000 -0.194 0.000 1.168 191 A HN 0.701 nan 8.150 nan 0.000 0.503 192 E N -0.103 119.840 120.200 -0.428 0.000 2.593 192 E HA 0.365 4.710 4.350 -0.008 0.000 0.362 192 E C -1.866 174.476 176.600 -0.430 0.000 0.962 192 E CA 0.015 56.121 56.400 -0.490 0.000 0.760 192 E CB 0.295 29.494 29.700 -0.835 0.000 1.521 192 E HN 0.512 nan 8.360 nan 0.000 0.384 193 I N 4.556 124.933 120.570 -0.322 0.000 2.336 193 I HA 0.520 4.685 4.170 -0.008 0.000 0.292 193 I C -0.022 175.908 176.117 -0.312 0.000 0.991 193 I CA -0.499 60.621 61.300 -0.300 0.000 1.227 193 I CB 0.949 38.762 38.000 -0.312 0.000 1.366 193 I HN 0.575 nan 8.210 nan 0.000 0.466 194 N N 0.000 118.583 118.700 -0.195 0.000 1.763 194 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 194 N CA 0.000 53.009 53.050 -0.069 0.000 0.885 194 N CB 0.000 38.524 38.487 0.062 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667