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 2ntf_1_L DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAX LTTSPGETVT LTcRSSVTTR NYANWVQEKP DHFFTGLIGD DATA SEQUENCE TNNRAPGVPA RFSGSLIGHK AALTITGAQT EDESVYFcAL WYSNHWVFGG DATA SEQUENCE GTKLTLGQPK SSPSVTLFPP SSEELETNKA TLVcTITDFY PGVVTVDWKV DATA SEQUENCE DGTPVTQGME TTQPSKQSXN NKYMASSYLT LTAGAWERHS SYScQVTHEG DATA SEQUENCE XXHTVEKSLS R 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.920 176.000 -0.134 0.000 1.003 1 Q CA 0.000 55.755 55.803 -0.080 0.000 1.022 1 Q CB 0.000 28.677 28.738 -0.101 0.000 1.108 2 A N -0.422 122.284 122.820 -0.191 0.000 2.271 2 A HA 0.780 5.100 4.320 0.001 0.000 0.288 2 A C -0.485 177.060 177.584 -0.064 0.000 1.094 2 A CA -0.362 51.524 52.037 -0.252 0.000 0.828 2 A CB 1.093 19.753 19.000 -0.567 0.000 1.091 2 A HN 0.136 nan 8.150 nan 0.000 0.493 3 V N 2.090 121.992 119.914 -0.020 0.000 2.326 3 V HA 0.248 4.369 4.120 0.001 0.000 0.281 3 V C -0.260 175.876 176.094 0.070 0.000 1.015 3 V CA -0.408 61.913 62.300 0.036 0.000 0.823 3 V CB 1.142 32.983 31.823 0.030 0.000 1.009 3 V HN 0.626 nan 8.190 nan 0.000 0.436 4 V N 4.857 124.833 119.914 0.104 0.000 2.530 4 V HA 0.369 4.490 4.120 0.001 0.000 0.282 4 V C 0.541 176.700 176.094 0.108 0.000 1.048 4 V CA 0.215 62.584 62.300 0.115 0.000 0.997 4 V CB 1.674 33.571 31.823 0.124 0.000 0.987 4 V HN 0.915 nan 8.190 nan 0.000 0.477 5 T N 6.025 120.638 114.554 0.098 0.000 2.812 5 T HA 0.532 4.883 4.350 0.001 0.000 0.282 5 T C -0.561 174.202 174.700 0.106 0.000 0.990 5 T CA -0.584 61.575 62.100 0.098 0.000 0.960 5 T CB 1.402 70.321 68.868 0.085 0.000 0.948 5 T HN 0.697 nan 8.240 nan 0.000 0.438 6 Q N 1.445 121.314 119.800 0.115 0.000 2.399 6 Q HA 0.443 4.784 4.340 0.001 0.000 0.276 6 Q C -0.719 175.343 176.000 0.104 0.000 1.098 6 Q CA -1.169 54.712 55.803 0.130 0.000 0.827 6 Q CB 1.916 30.749 28.738 0.158 0.000 1.386 6 Q HN 0.532 nan 8.270 nan 0.000 0.443 7 E N 0.581 120.843 120.200 0.104 0.000 2.452 7 E HA -0.083 4.268 4.350 0.001 0.000 0.261 7 E C 0.453 177.088 176.600 0.059 0.000 0.987 7 E CA 0.240 56.682 56.400 0.071 0.000 0.926 7 E CB 0.712 30.449 29.700 0.062 0.000 0.934 7 E HN 0.545 nan 8.360 nan 0.000 0.452 8 S N 2.247 117.970 115.700 0.037 0.000 2.345 8 S HA 0.023 4.494 4.470 0.001 0.000 0.220 8 S C 0.605 175.211 174.600 0.009 0.000 1.031 8 S CA 0.998 59.213 58.200 0.026 0.000 0.996 8 S CB 0.144 63.352 63.200 0.015 0.000 0.882 8 S HN 0.587 nan 8.310 nan 0.000 0.445 12 T N -1.607 112.933 114.554 -0.023 0.000 2.856 12 T HA 0.737 5.087 4.350 0.001 0.000 0.283 12 T C -0.460 174.237 174.700 -0.006 0.000 1.008 12 T CA -0.622 61.468 62.100 -0.015 0.000 0.997 12 T CB 2.412 71.268 68.868 -0.020 0.000 0.992 12 T HN 0.530 nan 8.240 nan 0.000 0.454 13 T N 0.721 115.278 114.554 0.004 0.000 2.724 13 T HA 0.820 5.171 4.350 0.001 0.000 0.274 13 T C -0.984 173.728 174.700 0.019 0.000 0.984 13 T CA -0.550 61.549 62.100 -0.001 0.000 1.024 13 T CB 1.243 70.097 68.868 -0.022 0.000 1.320 13 T HN 0.996 nan 8.240 nan 0.000 0.555 14 S N 1.091 116.797 115.700 0.010 0.000 2.588 14 S HA 0.706 5.177 4.470 0.001 0.000 0.275 14 S C -3.095 171.506 174.600 0.003 0.000 1.130 14 S CA -1.473 56.740 58.200 0.021 0.000 0.855 14 S CB 1.337 64.553 63.200 0.027 0.000 1.116 14 S HN 0.532 nan 8.310 nan 0.000 0.472 15 P HA 0.358 nan 4.420 nan 0.000 0.268 15 P C 1.128 178.417 177.300 -0.018 0.000 1.205 15 P CA 1.165 64.260 63.100 -0.007 0.000 0.771 15 P CB 0.239 31.940 31.700 0.002 0.000 0.858 16 G N 1.312 110.092 108.800 -0.033 0.000 2.317 16 G HA2 -0.228 3.733 3.960 0.001 0.000 0.227 16 G HA3 -0.228 3.733 3.960 0.001 0.000 0.227 16 G C 0.153 175.025 174.900 -0.047 0.000 1.042 16 G CA -0.192 44.886 45.100 -0.038 0.000 0.623 16 G HN 0.556 nan 8.290 nan 0.000 0.509 17 E N 1.066 121.239 120.200 -0.044 0.000 2.391 17 E HA 0.495 4.846 4.350 0.001 0.000 0.255 17 E C 0.318 176.873 176.600 -0.075 0.000 1.187 17 E CA 0.355 56.726 56.400 -0.049 0.000 0.941 17 E CB 0.458 30.136 29.700 -0.037 0.000 1.010 17 E HN 0.224 nan 8.360 nan 0.000 0.458 18 T N 0.528 115.037 114.554 -0.076 0.000 2.899 18 T HA 0.465 4.816 4.350 0.001 0.000 0.284 18 T C -0.436 174.205 174.700 -0.099 0.000 1.004 18 T CA -0.763 61.278 62.100 -0.099 0.000 1.043 18 T CB 0.963 69.780 68.868 -0.085 0.000 1.013 18 T HN 0.353 nan 8.240 nan 0.000 0.518 19 V N -0.939 118.897 119.914 -0.130 0.000 2.969 19 V HA 0.759 4.879 4.120 0.001 0.000 0.304 19 V C -0.811 175.191 176.094 -0.154 0.000 1.192 19 V CA -0.950 61.277 62.300 -0.122 0.000 0.962 19 V CB 1.933 33.686 31.823 -0.117 0.000 1.045 19 V HN 0.829 nan 8.190 nan 0.000 0.428 20 T N 5.067 119.549 114.554 -0.121 0.000 2.792 20 T HA 0.773 5.123 4.350 0.001 0.000 0.280 20 T C -0.703 173.933 174.700 -0.107 0.000 0.990 20 T CA -0.303 61.716 62.100 -0.134 0.000 0.960 20 T CB 1.289 70.105 68.868 -0.087 0.000 0.939 20 T HN 0.617 nan 8.240 nan 0.000 0.439 21 L N 3.808 124.934 121.223 -0.161 0.000 2.275 21 L HA 0.528 4.868 4.340 0.001 0.000 0.288 21 L C 1.190 178.135 176.870 0.124 0.000 1.046 21 L CA -0.410 54.408 54.840 -0.037 0.000 0.805 21 L CB 1.136 43.149 42.059 -0.076 0.000 1.193 21 L HN 0.821 nan 8.230 nan 0.000 0.426 22 T N -0.947 113.729 114.554 0.203 0.000 2.884 22 T HA 0.694 5.044 4.350 0.001 0.000 0.277 22 T C -0.244 174.665 174.700 0.349 0.000 0.976 22 T CA -0.745 61.519 62.100 0.274 0.000 0.956 22 T CB 1.747 70.703 68.868 0.146 0.000 1.113 22 T HN 0.829 nan 8.240 nan 0.000 0.554 23 c N 2.227 120.970 118.600 0.238 0.000 3.050 23 c HA 0.705 5.275 4.570 0.001 0.000 0.416 23 c C -1.003 173.138 174.090 0.085 0.000 0.994 23 c CA -0.714 55.682 56.329 0.112 0.000 1.222 23 c CB 0.036 42.489 42.510 -0.096 0.000 1.612 23 c HN 1.390 nan 8.230 nan 0.000 0.550 24 R N 3.629 124.185 120.500 0.093 0.000 2.837 24 R HA 0.838 5.178 4.340 0.001 0.000 0.271 24 R C -0.794 175.571 176.300 0.109 0.000 0.993 24 R CA -0.368 55.800 56.100 0.113 0.000 0.931 24 R CB 1.798 32.191 30.300 0.156 0.000 1.206 24 R HN 0.667 nan 8.270 nan 0.000 0.474 25 S N 0.144 115.918 115.700 0.122 0.000 2.508 25 S HA 0.079 4.550 4.470 0.001 0.000 0.284 25 S C 0.823 175.480 174.600 0.096 0.000 1.192 25 S CA -0.514 57.769 58.200 0.138 0.000 1.070 25 S CB 1.117 64.433 63.200 0.193 0.000 1.004 25 S HN 0.701 nan 8.310 nan 0.000 0.493 26 S N 3.012 118.751 115.700 0.065 0.000 2.889 26 S HA 0.122 4.593 4.470 0.001 0.000 0.235 26 S C 0.115 174.723 174.600 0.012 0.000 0.978 26 S CA -0.264 57.951 58.200 0.025 0.000 1.010 26 S CB -0.941 62.257 63.200 -0.004 0.000 0.799 26 S HN 0.502 nan 8.310 nan 0.000 0.534 27 V N 1.367 121.326 119.914 0.075 0.000 2.808 27 V HA 0.560 4.680 4.120 0.001 0.000 0.308 27 V C 0.163 176.244 176.094 -0.022 0.000 1.099 27 V CA -0.498 61.808 62.300 0.010 0.000 0.920 27 V CB 2.083 33.906 31.823 0.001 0.000 1.014 27 V HN 0.565 nan 8.190 nan 0.000 0.425 28 T N -0.858 113.649 114.554 -0.078 0.000 2.943 28 T HA 0.306 4.657 4.350 0.001 0.000 0.284 28 T C 1.421 176.031 174.700 -0.150 0.000 1.015 28 T CA 0.286 62.327 62.100 -0.097 0.000 1.042 28 T CB 1.543 70.344 68.868 -0.112 0.000 1.055 28 T HN 0.924 nan 8.240 nan 0.000 0.500 29 T N 0.369 114.842 114.554 -0.135 0.000 2.760 29 T HA -0.208 4.143 4.350 0.001 0.000 0.269 29 T C 1.524 175.987 174.700 -0.395 0.000 1.047 29 T CA 1.073 63.071 62.100 -0.169 0.000 1.139 29 T CB -0.504 68.296 68.868 -0.114 0.000 0.855 29 T HN 0.734 nan 8.240 nan 0.000 0.471 30 R N 1.115 121.347 120.500 -0.446 0.000 2.335 30 R HA 0.269 4.610 4.340 0.001 0.000 0.223 30 R C 1.231 177.123 176.300 -0.681 0.000 0.940 30 R CA 0.189 55.810 56.100 -0.798 0.000 1.086 30 R CB -0.251 29.788 30.300 -0.435 0.000 1.073 30 R HN 0.578 nan 8.270 nan 0.000 0.504 31 N N -0.210 118.213 118.700 -0.462 0.000 2.422 31 N HA -0.046 4.694 4.740 0.001 0.000 0.181 31 N C -0.708 174.732 175.510 -0.116 0.000 1.080 31 N CA 0.082 52.916 53.050 -0.359 0.000 0.893 31 N CB 0.130 38.376 38.487 -0.403 0.000 0.973 31 N HN 0.075 nan 8.380 nan 0.000 0.456 32 Y N -0.779 119.509 120.300 -0.020 0.000 3.389 32 Y HA -0.273 4.277 4.550 0.001 0.000 0.213 32 Y C 0.418 176.424 175.900 0.176 0.000 1.272 32 Y CA -0.384 57.761 58.100 0.074 0.000 1.444 32 Y CB -2.624 35.880 38.460 0.074 0.000 1.445 32 Y HN 0.076 nan 8.280 nan 0.000 0.583 33 A N 1.090 124.021 122.820 0.186 0.000 2.572 33 A HA 0.036 4.356 4.320 0.001 0.000 0.256 33 A C 0.800 178.464 177.584 0.134 0.000 1.041 33 A CA 0.441 52.539 52.037 0.102 0.000 0.790 33 A CB -0.074 18.939 19.000 0.022 0.000 0.947 33 A HN 0.592 nan 8.150 nan 0.000 0.518 34 N N 0.863 119.603 118.700 0.065 0.000 2.458 34 N HA 0.568 5.308 4.740 0.001 0.000 0.271 34 N C -1.120 174.377 175.510 -0.023 0.000 1.210 34 N CA 0.080 53.158 53.050 0.048 0.000 0.978 34 N CB 0.903 39.326 38.487 -0.107 0.000 1.206 34 N HN 0.720 nan 8.380 nan 0.000 0.536 35 W N -0.143 121.229 121.300 0.121 0.000 3.138 35 W HA 0.486 5.147 4.660 0.001 0.000 0.331 35 W C -1.175 175.457 176.519 0.187 0.000 1.166 35 W CA -0.550 56.906 57.345 0.185 0.000 1.212 35 W CB 1.152 30.719 29.460 0.178 0.000 1.399 35 W HN -0.031 nan 8.180 nan 0.000 0.514 36 V N 2.035 122.279 119.914 0.550 0.000 2.623 36 V HA 0.358 4.478 4.120 0.001 0.000 0.304 36 V C -0.486 175.880 176.094 0.453 0.000 1.054 36 V CA -1.132 61.417 62.300 0.416 0.000 0.882 36 V CB 1.569 33.615 31.823 0.371 0.000 1.002 36 V HN 0.558 nan 8.190 nan 0.000 0.424 37 Q N 2.855 122.827 119.800 0.286 0.000 2.235 37 Q HA 0.469 4.810 4.340 0.001 0.000 0.250 37 Q C -0.523 175.527 176.000 0.083 0.000 0.909 37 Q CA -0.362 55.471 55.803 0.049 0.000 0.910 37 Q CB 1.572 30.274 28.738 -0.060 0.000 1.223 37 Q HN 0.824 nan 8.270 nan 0.000 0.432 38 E N 3.760 123.923 120.200 -0.062 0.000 2.145 38 E HA 0.266 4.617 4.350 0.001 0.000 0.270 38 E C -1.166 175.263 176.600 -0.286 0.000 0.906 38 E CA -0.515 55.737 56.400 -0.248 0.000 0.761 38 E CB 1.032 30.664 29.700 -0.114 0.000 1.116 38 E HN 0.425 nan 8.360 nan 0.000 0.408 39 K N 4.011 124.252 120.400 -0.266 0.000 2.139 39 K HA 0.439 4.759 4.320 0.001 0.000 0.243 39 K C -2.456 174.046 176.600 -0.163 0.000 0.983 39 K CA -2.156 54.041 56.287 -0.150 0.000 0.890 39 K CB 1.336 33.808 32.500 -0.046 0.000 1.090 39 K HN 0.391 nan 8.250 nan 0.000 0.445 40 P HA -0.127 nan 4.420 nan 0.000 0.268 40 P C -0.801 176.402 177.300 -0.161 0.000 1.189 40 P CA 0.737 63.758 63.100 -0.132 0.000 0.771 40 P CB 0.242 31.918 31.700 -0.041 0.000 0.822 41 D N 0.466 120.642 120.400 -0.373 0.000 2.870 41 D HA -0.184 4.457 4.640 0.001 0.000 0.228 41 D C -0.345 175.480 176.300 -0.790 0.000 1.147 41 D CA 0.930 54.642 54.000 -0.480 0.000 0.757 41 D CB -2.031 38.735 40.800 -0.057 0.000 1.091 41 D HN 0.675 nan 8.370 nan 0.000 0.429 42 H N -2.539 116.230 119.070 -0.501 0.000 2.672 42 H HA -0.236 4.321 4.556 0.002 0.000 0.325 42 H C -0.390 174.389 175.328 -0.914 0.000 1.158 42 H CA 0.944 56.607 56.048 -0.643 0.000 1.134 42 H CB -2.440 27.113 29.762 -0.348 0.000 1.553 42 H HN 0.193 nan 8.280 nan 0.000 0.419 43 F N 1.000 120.739 119.950 -0.352 0.000 2.403 43 F HA 0.412 4.940 4.527 0.001 0.000 0.355 43 F C 0.418 176.001 175.800 -0.362 0.000 1.119 43 F CA -0.768 57.105 58.000 -0.211 0.000 1.007 43 F CB 0.723 39.656 39.000 -0.111 0.000 1.194 43 F HN -0.069 nan 8.300 nan 0.000 0.443 44 F N 0.987 121.022 119.950 0.141 0.000 2.397 44 F HA 0.618 5.145 4.527 0.001 0.000 0.331 44 F C 0.570 176.418 175.800 0.081 0.000 1.090 44 F CA -0.730 57.320 58.000 0.083 0.000 1.065 44 F CB 1.898 40.915 39.000 0.028 0.000 1.184 44 F HN 0.351 nan 8.300 nan 0.000 0.499 45 T N -0.165 114.527 114.554 0.230 0.000 2.921 45 T HA 0.642 4.993 4.350 0.001 0.000 0.297 45 T C -0.155 174.617 174.700 0.121 0.000 1.013 45 T CA -0.876 61.302 62.100 0.131 0.000 0.990 45 T CB 1.140 70.037 68.868 0.049 0.000 1.023 45 T HN 0.906 nan 8.240 nan 0.000 0.447 46 G N 2.043 110.898 108.800 0.090 0.000 2.491 46 G HA2 0.472 4.432 3.960 0.001 0.000 0.238 46 G HA3 0.472 4.432 3.960 0.001 0.000 0.238 46 G C 0.400 175.331 174.900 0.052 0.000 1.277 46 G CA -0.549 44.600 45.100 0.080 0.000 0.851 46 G HN 0.841 nan 8.290 nan 0.000 0.573 47 L N 0.932 122.206 121.223 0.084 0.000 2.641 47 L HA 0.424 4.765 4.340 0.001 0.000 0.207 47 L C 0.500 177.413 176.870 0.071 0.000 1.049 47 L CA 0.290 55.139 54.840 0.015 0.000 0.866 47 L CB 0.244 42.282 42.059 -0.035 0.000 1.264 47 L HN 0.351 nan 8.230 nan 0.000 0.483 48 I N -0.540 120.134 120.570 0.172 0.000 2.647 48 I HA 0.548 4.719 4.170 0.001 0.000 0.295 48 I C -0.326 175.907 176.117 0.193 0.000 1.078 48 I CA -0.585 60.837 61.300 0.203 0.000 1.048 48 I CB 2.238 40.423 38.000 0.310 0.000 1.239 48 I HN -0.053 nan 8.210 nan 0.000 0.421 49 G N 1.398 110.285 108.800 0.145 0.000 2.816 49 G HA2 0.360 4.321 3.960 0.001 0.000 0.288 49 G HA3 0.360 4.321 3.960 0.001 0.000 0.288 49 G C -0.557 174.438 174.900 0.159 0.000 1.334 49 G CA -0.386 44.787 45.100 0.122 0.000 0.978 49 G HN 0.666 nan 8.290 nan 0.000 0.493 50 D N -0.623 119.886 120.400 0.182 0.000 2.813 50 D HA -0.205 4.435 4.640 0.001 0.000 0.218 50 D C 1.376 177.796 176.300 0.199 0.000 1.240 50 D CA 1.830 55.973 54.000 0.239 0.000 0.644 50 D CB -0.985 39.921 40.800 0.176 0.000 0.966 50 D HN 0.811 nan 8.370 nan 0.000 0.398 51 T N -1.257 113.424 114.554 0.211 0.000 12.892 51 T HA -0.374 3.977 4.350 0.001 0.000 0.418 51 T C 0.816 175.630 174.700 0.191 0.000 1.450 51 T CA 1.939 64.152 62.100 0.189 0.000 2.382 51 T CB -1.344 67.600 68.868 0.126 0.000 2.816 51 T HN 0.593 nan 8.240 nan 0.000 0.702 52 N N 1.301 120.087 118.700 0.143 0.000 2.240 52 N HA 0.135 4.875 4.740 0.001 0.000 0.240 52 N C -0.716 174.851 175.510 0.096 0.000 1.277 52 N CA -0.289 52.831 53.050 0.117 0.000 0.873 52 N CB -0.055 38.483 38.487 0.085 0.000 1.222 52 N HN 0.573 nan 8.380 nan 0.000 0.507 53 N N 1.372 120.133 118.700 0.102 0.000 2.430 53 N HA 0.091 4.831 4.740 0.001 0.000 0.265 53 N C -0.795 174.761 175.510 0.075 0.000 1.100 53 N CA -0.110 52.987 53.050 0.077 0.000 0.961 53 N CB 1.366 39.894 38.487 0.068 0.000 1.075 53 N HN 0.255 nan 8.380 nan 0.000 0.478 54 R N 2.051 122.587 120.500 0.060 0.000 2.349 54 R HA 0.399 4.739 4.340 0.001 0.000 0.299 54 R C -0.439 175.886 176.300 0.041 0.000 1.027 54 R CA -0.541 55.593 56.100 0.056 0.000 0.958 54 R CB 0.820 31.155 30.300 0.058 0.000 1.047 54 R HN 0.528 nan 8.270 nan 0.000 0.468 55 A N 6.020 128.859 122.820 0.032 0.000 2.388 55 A HA 0.356 4.677 4.320 0.001 0.000 0.257 55 A C -2.140 175.453 177.584 0.015 0.000 1.095 55 A CA -1.568 50.481 52.037 0.020 0.000 0.791 55 A CB 0.046 19.055 19.000 0.015 0.000 1.029 55 A HN 0.580 nan 8.150 nan 0.000 0.489 56 P HA 0.128 nan 4.420 nan 0.000 0.259 56 P C 1.162 178.468 177.300 0.010 0.000 1.163 56 P CA 2.112 65.219 63.100 0.012 0.000 0.760 56 P CB 0.392 32.097 31.700 0.008 0.000 0.762 57 G N 1.502 110.310 108.800 0.014 0.000 2.358 57 G HA2 -0.246 3.714 3.960 0.001 0.000 0.224 57 G HA3 -0.246 3.714 3.960 0.001 0.000 0.224 57 G C 0.083 174.994 174.900 0.019 0.000 1.073 57 G CA -0.022 45.086 45.100 0.013 0.000 0.635 57 G HN 0.554 nan 8.290 nan 0.000 0.509 58 V N 3.683 123.604 119.914 0.012 0.000 2.585 58 V HA 0.376 4.497 4.120 0.001 0.000 0.296 58 V C -1.252 174.892 176.094 0.084 0.000 1.035 58 V CA -0.771 61.535 62.300 0.009 0.000 1.084 58 V CB 0.782 32.583 31.823 -0.036 0.000 0.953 58 V HN 0.260 nan 8.190 nan 0.000 0.483 59 P HA 0.038 nan 4.420 nan 0.000 0.265 59 P C 0.586 178.007 177.300 0.202 0.000 1.187 59 P CA 0.257 63.479 63.100 0.205 0.000 0.766 59 P CB 0.599 32.484 31.700 0.310 0.000 0.820 60 A N 4.074 126.956 122.820 0.103 0.000 2.070 60 A HA -0.208 4.113 4.320 0.001 0.000 0.220 60 A C 2.098 179.701 177.584 0.032 0.000 1.159 60 A CA 1.146 53.223 52.037 0.066 0.000 0.656 60 A CB -0.698 18.320 19.000 0.031 0.000 0.800 60 A HN 0.496 nan 8.150 nan 0.000 0.453 61 R N -1.173 119.320 120.500 -0.012 0.000 2.112 61 R HA -0.161 4.180 4.340 0.001 0.000 0.242 61 R C -0.241 175.936 176.300 -0.204 0.000 1.137 61 R CA 1.214 57.213 56.100 -0.168 0.000 0.944 61 R CB -0.508 29.575 30.300 -0.361 0.000 0.857 61 R HN 0.501 nan 8.270 nan 0.000 0.435 62 F N 0.566 120.477 119.950 -0.065 0.000 2.543 62 F HA 0.046 4.574 4.527 0.002 0.000 0.375 62 F C 0.696 176.441 175.800 -0.092 0.000 1.075 62 F CA 0.413 58.352 58.000 -0.102 0.000 1.225 62 F CB 0.909 39.867 39.000 -0.071 0.000 1.099 62 F HN -0.084 nan 8.300 nan 0.000 0.561 63 S N 2.257 117.968 115.700 0.019 0.000 2.541 63 S HA 0.823 5.294 4.470 0.001 0.000 0.280 63 S C -0.441 174.123 174.600 -0.061 0.000 1.112 63 S CA -0.539 57.655 58.200 -0.010 0.000 0.925 63 S CB 1.464 64.643 63.200 -0.035 0.000 1.067 63 S HN 0.882 nan 8.310 nan 0.000 0.479 64 G N 1.819 110.613 108.800 -0.010 0.000 2.416 64 G HA2 0.668 4.628 3.960 0.001 0.000 0.329 64 G HA3 0.668 4.628 3.960 0.001 0.000 0.329 64 G C -0.942 173.997 174.900 0.065 0.000 1.173 64 G CA -0.449 44.663 45.100 0.020 0.000 0.929 64 G HN 0.784 nan 8.290 nan 0.000 0.475 65 S N -0.625 115.137 115.700 0.103 0.000 2.685 65 S HA 0.692 5.162 4.470 0.001 0.000 0.282 65 S C -1.713 172.955 174.600 0.114 0.000 1.159 65 S CA -0.591 57.658 58.200 0.081 0.000 0.833 65 S CB 1.861 65.080 63.200 0.033 0.000 1.151 65 S HN 0.720 nan 8.310 nan 0.000 0.485 66 L N 1.873 123.136 121.223 0.066 0.000 2.504 66 L HA 0.617 4.958 4.340 0.001 0.000 0.265 66 L C -1.922 174.954 176.870 0.011 0.000 0.975 66 L CA -0.222 54.647 54.840 0.049 0.000 0.864 66 L CB 0.557 42.640 42.059 0.040 0.000 1.212 66 L HN 0.661 nan 8.230 nan 0.000 0.416 67 I N 5.763 126.322 120.570 -0.018 0.000 2.354 67 I HA 0.632 4.803 4.170 0.001 0.000 0.286 67 I C 1.317 177.363 176.117 -0.118 0.000 1.007 67 I CA -0.157 61.112 61.300 -0.051 0.000 1.167 67 I CB 1.122 39.091 38.000 -0.052 0.000 1.320 67 I HN 0.808 nan 8.210 nan 0.000 0.458 68 G N 6.070 114.830 108.800 -0.067 0.000 2.665 68 G HA2 -0.358 3.602 3.960 0.001 0.000 0.326 68 G HA3 -0.358 3.602 3.960 0.001 0.000 0.326 68 G C 0.790 175.660 174.900 -0.051 0.000 1.231 68 G CA 0.854 45.926 45.100 -0.045 0.000 0.992 68 G HN 0.876 nan 8.290 nan 0.000 0.549 69 H N 1.934 121.022 119.070 0.029 0.000 2.551 69 H HA 0.341 4.897 4.556 0.001 0.000 0.271 69 H C 0.718 176.069 175.328 0.038 0.000 0.984 69 H CA 0.976 57.041 56.048 0.028 0.000 1.164 69 H CB -0.009 29.769 29.762 0.026 0.000 1.437 69 H HN 0.744 nan 8.280 nan 0.000 0.550 70 K N 0.536 120.811 120.400 -0.207 0.000 2.468 70 K HA 0.710 5.030 4.320 0.001 0.000 0.252 70 K C -0.919 175.686 176.600 0.008 0.000 0.932 70 K CA -0.983 55.267 56.287 -0.061 0.000 0.794 70 K CB 2.501 34.952 32.500 -0.081 0.000 1.241 70 K HN 0.016 nan 8.250 nan 0.000 0.428 71 A N 1.835 124.703 122.820 0.080 0.000 2.462 71 A HA 0.556 4.876 4.320 0.001 0.000 0.243 71 A C -0.220 177.580 177.584 0.359 0.000 1.076 71 A CA 0.149 52.302 52.037 0.193 0.000 0.773 71 A CB 0.140 19.223 19.000 0.139 0.000 1.010 71 A HN 0.915 nan 8.150 nan 0.000 0.493 72 A N 1.059 124.124 122.820 0.409 0.000 2.485 72 A HA 0.799 5.119 4.320 0.001 0.000 0.292 72 A C -1.196 176.412 177.584 0.039 0.000 1.147 72 A CA -0.515 51.706 52.037 0.306 0.000 0.750 72 A CB 1.415 20.462 19.000 0.079 0.000 1.331 72 A HN 1.882 nan 8.150 nan 0.000 0.419 73 L N 0.395 121.321 121.223 -0.495 0.000 2.482 73 L HA 0.640 4.981 4.340 0.001 0.000 0.269 73 L C -0.933 175.653 176.870 -0.473 0.000 0.967 73 L CA 0.264 54.617 54.840 -0.813 0.000 0.851 73 L CB 2.038 43.038 42.059 -1.764 0.000 1.242 73 L HN 0.613 nan 8.230 nan 0.000 0.404 74 T N 6.133 120.503 114.554 -0.306 0.000 2.771 74 T HA 0.597 4.948 4.350 0.001 0.000 0.281 74 T C 0.042 174.578 174.700 -0.273 0.000 0.982 74 T CA -0.093 61.861 62.100 -0.243 0.000 0.978 74 T CB 0.910 69.683 68.868 -0.158 0.000 0.930 74 T HN 0.436 nan 8.240 nan 0.000 0.447 75 I N 2.858 123.228 120.570 -0.332 0.000 2.304 75 I HA 0.198 4.369 4.170 0.001 0.000 0.291 75 I C 1.362 177.295 176.117 -0.307 0.000 1.018 75 I CA -0.269 60.763 61.300 -0.446 0.000 1.260 75 I CB 1.444 39.116 38.000 -0.547 0.000 1.390 75 I HN 0.664 nan 8.210 nan 0.000 0.475 76 T N 4.213 118.603 114.554 -0.273 0.000 2.818 76 T HA 0.001 4.351 4.350 0.001 0.000 0.246 76 T C 1.410 176.013 174.700 -0.161 0.000 1.036 76 T CA 0.871 62.864 62.100 -0.179 0.000 1.160 76 T CB -0.058 68.730 68.868 -0.133 0.000 0.869 76 T HN 0.779 nan 8.240 nan 0.000 0.419 77 G N 1.789 110.487 108.800 -0.170 0.000 3.455 77 G HA2 0.482 4.442 3.960 0.001 0.000 0.250 77 G HA3 0.482 4.442 3.960 0.001 0.000 0.250 77 G C 0.229 175.047 174.900 -0.136 0.000 1.071 77 G CA -0.118 44.905 45.100 -0.127 0.000 1.812 77 G HN 0.641 nan 8.290 nan 0.000 0.643 78 A N 0.697 123.430 122.820 -0.145 0.000 2.583 78 A HA 0.299 4.620 4.320 0.001 0.000 0.249 78 A C 0.523 178.063 177.584 -0.073 0.000 1.035 78 A CA 0.615 52.572 52.037 -0.134 0.000 0.777 78 A CB 0.135 19.075 19.000 -0.101 0.000 0.942 78 A HN 0.613 nan 8.150 nan 0.000 0.516 79 Q N 0.543 120.311 119.800 -0.053 0.000 2.416 79 Q HA 0.445 4.785 4.340 0.001 0.000 0.279 79 Q C 1.361 177.379 176.000 0.030 0.000 1.101 79 Q CA -0.068 55.731 55.803 -0.007 0.000 0.830 79 Q CB 1.659 30.396 28.738 -0.002 0.000 1.402 79 Q HN 0.860 nan 8.270 nan 0.000 0.445 80 T N -2.425 112.152 114.554 0.037 0.000 2.929 80 T HA -0.144 4.207 4.350 0.001 0.000 0.271 80 T C 0.854 175.593 174.700 0.065 0.000 1.085 80 T CA 1.416 63.548 62.100 0.053 0.000 1.125 80 T CB -0.080 68.815 68.868 0.044 0.000 0.874 80 T HN 0.561 nan 8.240 nan 0.000 0.494 81 E N 1.573 121.812 120.200 0.066 0.000 2.331 81 E HA -0.099 4.251 4.350 0.001 0.000 0.199 81 E C 1.535 178.211 176.600 0.127 0.000 1.008 81 E CA 1.216 57.666 56.400 0.083 0.000 0.843 81 E CB -0.163 29.589 29.700 0.088 0.000 0.761 81 E HN 0.603 nan 8.360 nan 0.000 0.507 82 D N 0.167 120.657 120.400 0.150 0.000 2.367 82 D HA -0.028 4.612 4.640 0.001 0.000 0.207 82 D C 0.098 176.542 176.300 0.239 0.000 1.034 82 D CA 0.051 54.204 54.000 0.256 0.000 0.861 82 D CB -0.003 40.928 40.800 0.219 0.000 0.943 82 D HN 0.199 nan 8.370 nan 0.000 0.515 83 E N 1.083 121.369 120.200 0.143 0.000 2.694 83 E HA 0.113 4.463 4.350 0.001 0.000 0.250 83 E C -0.336 176.294 176.600 0.050 0.000 0.963 83 E CA 0.343 56.807 56.400 0.108 0.000 0.949 83 E CB 0.319 30.074 29.700 0.091 0.000 0.911 83 E HN -0.144 nan 8.360 nan 0.000 0.500 84 S N 2.202 117.898 115.700 -0.008 0.000 2.683 84 S HA 0.310 4.780 4.470 0.001 0.000 0.264 84 S C -1.901 172.516 174.600 -0.304 0.000 1.066 84 S CA -0.738 57.339 58.200 -0.204 0.000 0.846 84 S CB 1.067 64.039 63.200 -0.379 0.000 1.114 84 S HN 0.269 nan 8.310 nan 0.000 0.476 85 V N 2.468 122.113 119.914 -0.448 0.000 2.487 85 V HA 0.586 4.707 4.120 0.001 0.000 0.298 85 V C -1.679 174.072 176.094 -0.571 0.000 1.028 85 V CA -0.350 61.705 62.300 -0.408 0.000 0.860 85 V CB 1.325 32.959 31.823 -0.316 0.000 0.991 85 V HN 0.773 nan 8.190 nan 0.000 0.427 86 Y N 4.534 124.737 120.300 -0.162 0.000 2.328 86 Y HA 0.649 5.200 4.550 0.001 0.000 0.336 86 Y C -0.450 175.437 175.900 -0.022 0.000 0.960 86 Y CA -0.713 57.410 58.100 0.038 0.000 1.134 86 Y CB 1.518 40.088 38.460 0.183 0.000 1.166 86 Y HN 0.498 nan 8.280 nan 0.000 0.464 87 F N 2.835 123.045 119.950 0.434 0.000 2.444 87 F HA 0.503 5.031 4.527 0.002 0.000 0.342 87 F C 0.409 176.388 175.800 0.298 0.000 1.121 87 F CA -1.200 56.995 58.000 0.325 0.000 0.997 87 F CB 0.901 40.034 39.000 0.222 0.000 1.130 87 F HN 0.580 nan 8.300 nan 0.000 0.454 88 c N 1.923 120.601 118.600 0.130 0.000 2.422 88 c HA 0.967 5.538 4.570 0.001 0.000 0.364 88 c C -0.055 173.999 174.090 -0.059 0.000 1.251 88 c CA -0.464 55.583 56.329 -0.470 0.000 2.441 88 c CB 0.503 42.176 42.510 -1.395 0.000 2.393 88 c HN 1.077 nan 8.230 nan 0.000 0.606 89 A N 2.694 125.415 122.820 -0.166 0.000 2.459 89 A HA 0.760 5.080 4.320 0.001 0.000 0.296 89 A C -1.056 176.579 177.584 0.086 0.000 1.039 89 A CA -0.540 51.414 52.037 -0.138 0.000 0.698 89 A CB 0.752 19.429 19.000 -0.538 0.000 1.261 89 A HN 1.017 nan 8.150 nan 0.000 0.405 90 L N 1.914 123.221 121.223 0.140 0.000 2.342 90 L HA 0.575 4.916 4.340 0.001 0.000 0.271 90 L C -0.461 176.276 176.870 -0.221 0.000 1.008 90 L CA -0.654 54.209 54.840 0.038 0.000 0.818 90 L CB 1.976 43.889 42.059 -0.242 0.000 1.296 90 L HN 0.864 nan 8.230 nan 0.000 0.427 91 W N 2.490 123.274 121.300 -0.859 0.000 2.433 91 W HA 0.361 5.021 4.660 -0.000 0.000 0.315 91 W C -1.754 174.226 176.519 -0.899 0.000 1.087 91 W CA -0.455 56.160 57.345 -1.217 0.000 1.205 91 W CB 1.332 29.952 29.460 -1.400 0.000 1.288 91 W HN 0.425 nan 8.180 nan 0.000 0.504 92 Y N 5.155 124.687 120.300 -1.281 0.000 2.562 92 Y HA 0.108 4.659 4.550 0.000 0.000 0.363 92 Y C 1.151 176.500 175.900 -0.919 0.000 0.991 92 Y CA -0.128 57.447 58.100 -0.875 0.000 1.121 92 Y CB 0.534 38.596 38.460 -0.663 0.000 1.159 92 Y HN 0.635 nan 8.280 nan 0.000 0.651 93 S N 0.402 115.556 115.700 -0.911 0.000 2.242 93 S HA -0.332 4.139 4.470 0.001 0.000 0.233 93 S C 0.832 175.172 174.600 -0.432 0.000 1.183 93 S CA 2.352 60.334 58.200 -0.364 0.000 1.639 93 S CB -0.841 62.295 63.200 -0.108 0.000 2.135 93 S HN 0.852 nan 8.310 nan 0.000 0.602 94 N N 0.409 118.621 118.700 -0.813 0.000 2.073 94 N HA 0.168 4.909 4.740 0.001 0.000 0.227 94 N C -0.435 174.790 175.510 -0.474 0.000 1.367 94 N CA 0.300 53.073 53.050 -0.462 0.000 0.775 94 N CB 0.046 38.468 38.487 -0.110 0.000 1.234 94 N HN 0.795 nan 8.380 nan 0.000 0.512 95 H N -3.061 115.278 119.070 -1.218 0.000 3.037 95 H HA 0.385 4.941 4.556 0.001 0.000 0.336 95 H C -1.802 173.181 175.328 -0.575 0.000 1.323 95 H CA -0.904 54.792 56.048 -0.586 0.000 1.159 95 H CB 0.023 29.637 29.762 -0.247 0.000 1.882 95 H HN 0.021 nan 8.280 nan 0.000 0.535 96 W N 1.318 122.575 121.300 -0.071 0.000 2.512 96 W HA 0.518 5.178 4.660 -0.000 0.000 0.335 96 W C -0.023 176.385 176.519 -0.184 0.000 1.088 96 W CA -0.760 56.514 57.345 -0.118 0.000 1.236 96 W CB 2.032 31.447 29.460 -0.074 0.000 1.307 96 W HN 0.571 nan 8.180 nan 0.000 0.567 97 V N 1.589 121.536 119.914 0.054 0.000 2.686 97 V HA 0.599 4.720 4.120 0.001 0.000 0.306 97 V C -1.320 174.739 176.094 -0.058 0.000 1.065 97 V CA -1.268 61.063 62.300 0.051 0.000 0.894 97 V CB 1.068 32.967 31.823 0.126 0.000 1.004 97 V HN 0.388 nan 8.190 nan 0.000 0.424 98 F N 3.390 123.418 119.950 0.131 0.000 2.397 98 F HA 0.822 5.349 4.527 0.000 0.000 0.331 98 F C 1.435 177.311 175.800 0.127 0.000 1.090 98 F CA 0.706 58.763 58.000 0.094 0.000 1.065 98 F CB 1.715 40.714 39.000 -0.002 0.000 1.184 98 F HN 0.908 nan 8.300 nan 0.000 0.499 99 G N 0.495 109.509 108.800 0.357 0.000 2.631 99 G HA2 0.354 4.315 3.960 0.001 0.000 0.271 99 G HA3 0.354 4.315 3.960 0.001 0.000 0.271 99 G C 0.941 176.076 174.900 0.392 0.000 1.302 99 G CA -0.202 45.073 45.100 0.291 0.000 1.002 99 G HN 0.917 nan 8.290 nan 0.000 0.519 100 G N -1.672 107.307 108.800 0.299 0.000 3.042 100 G HA2 0.521 4.482 3.960 0.001 0.000 0.212 100 G HA3 0.521 4.482 3.960 0.001 0.000 0.212 100 G C 0.903 175.971 174.900 0.280 0.000 1.166 100 G CA 0.861 46.147 45.100 0.311 0.000 0.767 100 G HN 1.925 nan 8.290 nan 0.000 0.546 101 G N -0.954 107.950 108.800 0.175 0.000 2.733 101 G HA2 0.078 4.039 3.960 0.001 0.000 0.686 101 G HA3 0.078 4.039 3.960 0.001 0.000 0.686 101 G C -0.481 174.372 174.900 -0.079 0.000 1.373 101 G CA -0.373 44.597 45.100 -0.217 0.000 0.838 101 G HN 0.663 nan 8.290 nan 0.000 0.588 102 T N 1.323 115.844 114.554 -0.054 0.000 2.809 102 T HA 0.534 4.884 4.350 0.001 0.000 0.284 102 T C 0.287 174.995 174.700 0.014 0.000 0.992 102 T CA -0.572 61.548 62.100 0.034 0.000 0.957 102 T CB 1.728 70.675 68.868 0.133 0.000 0.942 102 T HN 0.739 nan 8.240 nan 0.000 0.439 103 K N 3.213 123.604 120.400 -0.015 0.000 2.312 103 K HA 0.425 4.745 4.320 0.001 0.000 0.287 103 K C -0.649 175.971 176.600 0.034 0.000 1.062 103 K CA -0.711 55.564 56.287 -0.020 0.000 0.934 103 K CB 0.342 32.808 32.500 -0.057 0.000 1.027 103 K HN 0.302 nan 8.250 nan 0.000 0.478 104 L N 4.075 125.361 121.223 0.105 0.000 2.307 104 L HA 0.422 4.762 4.340 0.001 0.000 0.282 104 L C -0.293 176.613 176.870 0.060 0.000 1.051 104 L CA 0.511 55.423 54.840 0.121 0.000 0.804 104 L CB 1.608 43.832 42.059 0.274 0.000 1.197 104 L HN 0.821 nan 8.230 nan 0.000 0.431 105 T N 3.772 118.340 114.554 0.023 0.000 2.633 105 T HA 0.659 5.010 4.350 0.001 0.000 0.262 105 T C -1.169 173.556 174.700 0.040 0.000 0.920 105 T CA -0.583 61.519 62.100 0.003 0.000 1.062 105 T CB 1.093 69.900 68.868 -0.101 0.000 1.390 105 T HN 0.395 nan 8.240 nan 0.000 0.549 106 L N 0.613 121.925 121.223 0.150 0.000 2.406 106 L HA 0.651 4.992 4.340 0.001 0.000 0.272 106 L C 0.566 177.544 176.870 0.181 0.000 0.980 106 L CA -0.560 54.427 54.840 0.245 0.000 0.831 106 L CB 1.916 44.083 42.059 0.180 0.000 1.253 106 L HN 0.902 nan 8.230 nan 0.000 0.406 107 G N 2.529 111.445 108.800 0.193 0.000 3.979 107 G HA2 0.377 4.338 3.960 0.001 0.000 0.287 107 G HA3 0.377 4.338 3.960 0.001 0.000 0.287 107 G C -0.363 174.466 174.900 -0.119 0.000 1.011 107 G CA 0.072 45.191 45.100 0.031 0.000 0.818 107 G HN 0.578 nan 8.290 nan 0.000 0.470 108 Q N -0.534 119.152 119.800 -0.190 0.000 2.805 108 Q HA 0.296 4.637 4.340 0.001 0.000 0.257 108 Q C -3.263 172.629 176.000 -0.180 0.000 0.977 108 Q CA -1.604 54.032 55.803 -0.278 0.000 0.901 108 Q CB 0.756 29.205 28.738 -0.482 0.000 1.778 108 Q HN -0.012 nan 8.270 nan 0.000 0.441 109 P HA -0.037 nan 4.420 nan 0.000 0.267 109 P C -0.846 176.524 177.300 0.116 0.000 1.201 109 P CA 0.204 63.324 63.100 0.034 0.000 0.775 109 P CB 0.526 32.234 31.700 0.014 0.000 0.854 110 K N 0.962 121.486 120.400 0.207 0.000 2.350 110 K HA 0.308 4.629 4.320 0.001 0.000 0.279 110 K C 0.442 177.181 176.600 0.233 0.000 1.027 110 K CA -0.066 56.412 56.287 0.318 0.000 0.969 110 K CB 0.489 33.149 32.500 0.266 0.000 0.954 110 K HN 0.345 nan 8.250 nan 0.000 0.474 111 S N 1.351 117.215 115.700 0.274 0.000 2.500 111 S HA 0.334 4.804 4.470 0.001 0.000 0.301 111 S C -0.718 173.951 174.600 0.116 0.000 1.092 111 S CA -0.672 57.624 58.200 0.160 0.000 1.030 111 S CB 1.323 64.597 63.200 0.123 0.000 1.031 111 S HN 0.494 nan 8.310 nan 0.000 0.483 112 S N 4.485 120.217 115.700 0.052 0.000 2.578 112 S HA 0.586 5.056 4.470 0.001 0.000 0.283 112 S C -2.463 172.110 174.600 -0.045 0.000 1.195 112 S CA -1.025 57.154 58.200 -0.035 0.000 1.050 112 S CB 1.106 64.320 63.200 0.024 0.000 1.012 112 S HN 0.694 nan 8.310 nan 0.000 0.511 113 P HA 0.183 nan 4.420 nan 0.000 0.271 113 P C -1.048 176.234 177.300 -0.030 0.000 1.218 113 P CA -0.387 62.680 63.100 -0.055 0.000 0.780 113 P CB 0.477 32.014 31.700 -0.272 0.000 0.901 114 S N 1.268 116.977 115.700 0.015 0.000 2.543 114 S HA 0.262 4.732 4.470 0.001 0.000 0.299 114 S C 0.292 174.867 174.600 -0.041 0.000 1.125 114 S CA -0.598 57.595 58.200 -0.012 0.000 1.098 114 S CB -0.143 63.064 63.200 0.011 0.000 1.063 114 S HN 0.166 nan 8.310 nan 0.000 0.493 115 V N 3.452 123.315 119.914 -0.086 0.000 2.732 115 V HA 0.454 4.575 4.120 0.001 0.000 0.297 115 V C 0.439 176.437 176.094 -0.160 0.000 1.060 115 V CA -0.137 62.085 62.300 -0.130 0.000 1.038 115 V CB 1.399 33.127 31.823 -0.157 0.000 1.003 115 V HN 0.753 nan 8.190 nan 0.000 0.481 116 T N 5.270 119.691 114.554 -0.222 0.000 3.170 116 T HA 0.391 4.741 4.350 0.001 0.000 0.315 116 T C -0.922 173.460 174.700 -0.530 0.000 0.967 116 T CA -0.370 61.506 62.100 -0.373 0.000 1.024 116 T CB 1.214 69.836 68.868 -0.410 0.000 1.018 116 T HN 0.341 nan 8.240 nan 0.000 0.449 117 L N 3.416 124.351 121.223 -0.480 0.000 2.357 117 L HA 0.782 5.123 4.340 0.001 0.000 0.273 117 L C -1.427 175.170 176.870 -0.456 0.000 1.080 117 L CA -0.608 54.029 54.840 -0.339 0.000 0.803 117 L CB 0.397 42.362 42.059 -0.157 0.000 1.174 117 L HN 0.530 nan 8.230 nan 0.000 0.443 118 F N 4.710 124.670 119.950 0.017 0.000 2.529 118 F HA 0.580 5.107 4.527 0.001 0.000 0.320 118 F C -2.034 173.755 175.800 -0.019 0.000 1.118 118 F CA -2.053 55.947 58.000 -0.001 0.000 0.915 118 F CB 1.491 40.478 39.000 -0.021 0.000 1.161 118 F HN 0.389 nan 8.300 nan 0.000 0.445 119 P HA 0.279 nan 4.420 nan 0.000 0.276 119 P C -2.742 174.482 177.300 -0.128 0.000 1.244 119 P CA -1.741 61.365 63.100 0.009 0.000 0.801 119 P CB 0.184 31.945 31.700 0.102 0.000 1.006 120 P HA 0.029 nan 4.420 nan 0.000 0.265 120 P C 0.234 177.382 177.300 -0.252 0.000 1.193 120 P CA 0.254 63.105 63.100 -0.416 0.000 0.765 120 P CB 0.015 31.236 31.700 -0.798 0.000 0.823 121 S N 1.258 116.857 115.700 -0.169 0.000 2.572 121 S HA 0.056 4.526 4.470 0.001 0.000 0.279 121 S C 1.447 175.986 174.600 -0.101 0.000 1.341 121 S CA 0.156 58.293 58.200 -0.105 0.000 1.043 121 S CB 0.374 63.520 63.200 -0.090 0.000 0.887 121 S HN 0.482 nan 8.310 nan 0.000 0.516 122 S N 1.863 117.535 115.700 -0.047 0.000 2.382 122 S HA -0.189 4.281 4.470 0.001 0.000 0.228 122 S C 1.413 175.996 174.600 -0.029 0.000 1.027 122 S CA 1.135 59.323 58.200 -0.019 0.000 0.991 122 S CB -0.834 62.377 63.200 0.017 0.000 0.823 122 S HN 0.857 nan 8.310 nan 0.000 0.469 123 E N 1.268 121.448 120.200 -0.034 0.000 2.118 123 E HA -0.211 4.140 4.350 0.001 0.000 0.195 123 E C 2.208 178.783 176.600 -0.043 0.000 0.992 123 E CA 1.381 57.762 56.400 -0.031 0.000 0.804 123 E CB -0.178 29.502 29.700 -0.033 0.000 0.741 123 E HN 0.760 nan 8.360 nan 0.000 0.458 124 E N 0.832 120.992 120.200 -0.067 0.000 2.047 124 E HA -0.170 4.181 4.350 0.001 0.000 0.191 124 E C 2.208 178.762 176.600 -0.078 0.000 0.987 124 E CA 0.520 56.873 56.400 -0.079 0.000 0.799 124 E CB 0.008 29.640 29.700 -0.113 0.000 0.752 124 E HN 0.200 nan 8.360 nan 0.000 0.449 125 L N 0.946 122.112 121.223 -0.095 0.000 2.081 125 L HA -0.222 4.118 4.340 0.001 0.000 0.212 125 L C 2.199 179.063 176.870 -0.010 0.000 1.080 125 L CA 1.481 56.284 54.840 -0.062 0.000 0.754 125 L CB -0.423 41.614 42.059 -0.037 0.000 0.893 125 L HN 0.165 nan 8.230 nan 0.000 0.433 126 E N -0.701 119.494 120.200 -0.008 0.000 2.510 126 E HA -0.154 4.196 4.350 0.001 0.000 0.202 126 E C 1.440 178.039 176.600 -0.002 0.000 1.072 126 E CA 1.251 57.652 56.400 0.003 0.000 0.883 126 E CB -0.074 29.627 29.700 0.001 0.000 0.818 126 E HN 0.584 nan 8.360 nan 0.000 0.548 127 T N -2.505 112.042 114.554 -0.012 0.000 3.134 127 T HA 0.130 4.480 4.350 0.001 0.000 0.260 127 T C 0.483 175.180 174.700 -0.006 0.000 1.027 127 T CA -0.418 61.676 62.100 -0.011 0.000 0.913 127 T CB 0.226 69.081 68.868 -0.021 0.000 1.046 127 T HN 0.003 nan 8.240 nan 0.000 0.553 128 N N 0.260 118.962 118.700 0.003 0.000 2.948 128 N HA -0.125 4.616 4.740 0.001 0.000 0.239 128 N C -0.588 174.928 175.510 0.010 0.000 0.954 128 N CA 1.000 54.059 53.050 0.015 0.000 0.941 128 N CB -1.063 37.433 38.487 0.015 0.000 1.101 128 N HN 0.600 nan 8.380 nan 0.000 0.579 129 K N -0.046 120.345 120.400 -0.015 0.000 2.477 129 K HA 0.856 5.176 4.320 0.001 0.000 0.255 129 K C -0.901 175.644 176.600 -0.092 0.000 0.952 129 K CA -0.433 55.833 56.287 -0.035 0.000 0.826 129 K CB 2.529 35.006 32.500 -0.038 0.000 1.331 129 K HN 0.124 nan 8.250 nan 0.000 0.437 130 A N 0.945 123.693 122.820 -0.119 0.000 2.449 130 A HA 0.748 5.068 4.320 0.001 0.000 0.302 130 A C -1.241 176.217 177.584 -0.210 0.000 1.048 130 A CA -0.623 51.264 52.037 -0.250 0.000 0.708 130 A CB 1.797 20.573 19.000 -0.373 0.000 1.274 130 A HN 0.499 nan 8.150 nan 0.000 0.410 131 T N 2.305 116.714 114.554 -0.241 0.000 3.011 131 T HA 0.516 4.867 4.350 0.001 0.000 0.303 131 T C -0.818 173.787 174.700 -0.160 0.000 0.997 131 T CA -0.254 61.754 62.100 -0.155 0.000 1.007 131 T CB 0.755 69.597 68.868 -0.044 0.000 1.017 131 T HN 0.457 nan 8.240 nan 0.000 0.443 132 L N 2.752 123.885 121.223 -0.150 0.000 2.357 132 L HA 0.768 5.109 4.340 0.001 0.000 0.273 132 L C -0.277 176.666 176.870 0.121 0.000 1.080 132 L CA -0.690 54.144 54.840 -0.010 0.000 0.803 132 L CB 1.269 43.364 42.059 0.061 0.000 1.174 132 L HN 0.372 nan 8.230 nan 0.000 0.443 133 V N 0.829 120.868 119.914 0.209 0.000 2.588 133 V HA 0.400 4.521 4.120 0.001 0.000 0.304 133 V C -0.874 175.314 176.094 0.157 0.000 1.042 133 V CA -0.620 61.746 62.300 0.111 0.000 0.877 133 V CB 1.898 33.782 31.823 0.103 0.000 0.996 133 V HN 0.854 nan 8.190 nan 0.000 0.425 134 c N 4.426 123.054 118.600 0.046 0.000 2.340 134 c HA 0.774 5.345 4.570 0.001 0.000 0.323 134 c C 0.474 174.520 174.090 -0.072 0.000 1.260 134 c CA -0.183 56.105 56.329 -0.069 0.000 1.464 134 c CB 0.725 43.129 42.510 -0.176 0.000 2.156 134 c HN 1.032 nan 8.230 nan 0.000 0.476 135 T N 3.909 118.423 114.554 -0.066 0.000 2.788 135 T HA 0.686 5.036 4.350 0.001 0.000 0.296 135 T C -0.692 174.003 174.700 -0.008 0.000 1.009 135 T CA -0.427 61.675 62.100 0.004 0.000 0.949 135 T CB 0.289 69.211 68.868 0.090 0.000 0.946 135 T HN 0.427 nan 8.240 nan 0.000 0.453 136 I N 3.925 124.513 120.570 0.029 0.000 2.359 136 I HA 0.603 4.774 4.170 0.001 0.000 0.294 136 I C 0.742 176.999 176.117 0.234 0.000 0.987 136 I CA -0.365 60.964 61.300 0.048 0.000 1.225 136 I CB 1.832 39.779 38.000 -0.087 0.000 1.366 136 I HN 0.913 nan 8.210 nan 0.000 0.466 137 T N -0.079 114.618 114.554 0.238 0.000 2.900 137 T HA 0.549 4.900 4.350 0.001 0.000 0.303 137 T C -0.823 174.032 174.700 0.258 0.000 1.142 137 T CA -0.835 61.415 62.100 0.250 0.000 1.007 137 T CB 1.538 70.478 68.868 0.120 0.000 1.156 137 T HN 0.591 nan 8.240 nan 0.000 0.490 138 D N 0.299 120.775 120.400 0.127 0.000 2.778 138 D HA -0.056 4.584 4.640 0.001 0.000 0.246 138 D C -0.648 175.734 176.300 0.136 0.000 1.107 138 D CA 1.421 55.457 54.000 0.060 0.000 0.732 138 D CB -1.909 38.921 40.800 0.050 0.000 1.055 138 D HN 0.712 nan 8.370 nan 0.000 0.429 139 F N -1.204 118.767 119.950 0.035 0.000 2.576 139 F HA 0.803 5.330 4.527 0.001 0.000 0.313 139 F C -0.967 174.950 175.800 0.196 0.000 1.078 139 F CA -1.545 56.420 58.000 -0.058 0.000 0.921 139 F CB 1.610 40.387 39.000 -0.372 0.000 1.232 139 F HN -0.059 nan 8.300 nan 0.000 0.459 140 Y N 2.549 122.981 120.300 0.219 0.000 2.436 140 Y HA 0.564 5.114 4.550 0.001 0.000 0.327 140 Y C -2.988 173.139 175.900 0.379 0.000 1.138 140 Y CA -2.388 55.871 58.100 0.265 0.000 1.042 140 Y CB 2.517 41.071 38.460 0.156 0.000 1.302 140 Y HN 0.473 nan 8.280 nan 0.000 0.439 141 P HA 0.115 nan 4.420 nan 0.000 0.270 141 P C 0.082 177.324 177.300 -0.097 0.000 1.227 141 P CA 0.293 63.000 63.100 -0.655 0.000 0.788 141 P CB 0.652 32.081 31.700 -0.452 0.000 0.926 142 G N 0.194 108.702 108.800 -0.486 0.000 3.541 142 G HA2 0.334 4.295 3.960 0.001 0.000 0.253 142 G HA3 0.334 4.295 3.960 0.001 0.000 0.253 142 G C -0.585 174.198 174.900 -0.195 0.000 1.017 142 G CA 0.011 44.710 45.100 -0.669 0.000 1.832 142 G HN 0.320 nan 8.290 nan 0.000 0.649 143 V N 1.012 120.981 119.914 0.092 0.000 2.483 143 V HA 0.620 4.741 4.120 0.001 0.000 0.297 143 V C -0.184 175.960 176.094 0.083 0.000 1.027 143 V CA -0.628 61.692 62.300 0.035 0.000 0.855 143 V CB 1.875 33.658 31.823 -0.066 0.000 0.995 143 V HN 0.434 nan 8.190 nan 0.000 0.424 144 V N 2.135 122.050 119.914 0.002 0.000 3.114 144 V HA 0.949 5.070 4.120 0.001 0.000 0.308 144 V C -0.387 175.676 176.094 -0.052 0.000 1.168 144 V CA -0.510 61.742 62.300 -0.080 0.000 1.015 144 V CB 2.224 33.878 31.823 -0.283 0.000 1.050 144 V HN 0.876 nan 8.190 nan 0.000 0.433 145 T N -0.091 114.429 114.554 -0.056 0.000 2.856 145 T HA 0.820 5.170 4.350 0.001 0.000 0.283 145 T C -0.923 173.744 174.700 -0.056 0.000 1.008 145 T CA -0.707 61.374 62.100 -0.032 0.000 0.997 145 T CB 1.655 70.512 68.868 -0.019 0.000 0.992 145 T HN 1.133 nan 8.240 nan 0.000 0.454 146 V N 3.415 123.310 119.914 -0.031 0.000 2.443 146 V HA 0.447 4.567 4.120 0.001 0.000 0.293 146 V C -1.148 174.934 176.094 -0.021 0.000 1.021 146 V CA -0.768 61.489 62.300 -0.071 0.000 0.848 146 V CB 1.613 33.407 31.823 -0.049 0.000 0.998 146 V HN 0.985 nan 8.190 nan 0.000 0.424 147 D N 3.504 123.858 120.400 -0.075 0.000 2.362 147 D HA 0.446 5.086 4.640 0.001 0.000 0.247 147 D C -0.910 175.372 176.300 -0.030 0.000 1.050 147 D CA -0.184 53.830 54.000 0.022 0.000 0.839 147 D CB 2.205 43.016 40.800 0.019 0.000 1.283 147 D HN 0.371 nan 8.370 nan 0.000 0.477 148 W N 1.074 122.385 121.300 0.019 0.000 2.570 148 W HA 0.423 5.084 4.660 0.001 0.000 0.337 148 W C 0.436 176.969 176.519 0.023 0.000 1.067 148 W CA -0.682 56.680 57.345 0.029 0.000 1.229 148 W CB 1.482 30.970 29.460 0.047 0.000 1.355 148 W HN -0.131 nan 8.180 nan 0.000 0.555 149 K N 1.842 122.413 120.400 0.285 0.000 2.471 149 K HA 0.613 4.934 4.320 0.001 0.000 0.252 149 K C -1.506 175.178 176.600 0.140 0.000 0.938 149 K CA -0.961 55.418 56.287 0.153 0.000 0.796 149 K CB 2.510 35.053 32.500 0.072 0.000 1.161 149 K HN 0.166 nan 8.250 nan 0.000 0.425 150 V N 2.928 122.861 119.914 0.031 0.000 2.448 150 V HA 0.136 4.256 4.120 0.001 0.000 0.295 150 V C -0.302 175.686 176.094 -0.177 0.000 1.025 150 V CA -0.612 61.602 62.300 -0.144 0.000 0.859 150 V CB 1.453 33.127 31.823 -0.249 0.000 0.988 150 V HN 0.865 nan 8.190 nan 0.000 0.431 151 D N 4.423 124.705 120.400 -0.196 0.000 2.689 151 D HA -0.190 4.450 4.640 0.001 0.000 0.237 151 D C 1.294 177.568 176.300 -0.042 0.000 1.148 151 D CA 1.782 55.726 54.000 -0.094 0.000 0.656 151 D CB -1.017 39.780 40.800 -0.005 0.000 1.050 151 D HN 1.354 nan 8.370 nan 0.000 0.426 152 G N -1.560 107.219 108.800 -0.034 0.000 2.363 152 G HA2 -0.347 3.614 3.960 0.001 0.000 0.238 152 G HA3 -0.347 3.614 3.960 0.001 0.000 0.238 152 G C 0.598 175.496 174.900 -0.002 0.000 1.062 152 G CA 1.084 46.176 45.100 -0.013 0.000 0.629 152 G HN 0.967 nan 8.290 nan 0.000 0.514 153 T N 0.950 115.501 114.554 -0.004 0.000 2.874 153 T HA 0.662 5.013 4.350 0.001 0.000 0.281 153 T C -2.459 172.253 174.700 0.020 0.000 0.994 153 T CA -1.252 60.852 62.100 0.007 0.000 1.015 153 T CB 2.534 71.407 68.868 0.007 0.000 1.028 153 T HN 0.289 nan 8.240 nan 0.000 0.523 154 P HA 0.527 nan 4.420 nan 0.000 0.281 154 P C -1.070 176.264 177.300 0.057 0.000 1.264 154 P CA -0.755 62.379 63.100 0.056 0.000 0.824 154 P CB 0.752 32.482 31.700 0.049 0.000 1.092 155 V N 1.055 121.024 119.914 0.092 0.000 2.555 155 V HA 0.464 4.585 4.120 0.001 0.000 0.302 155 V C 0.838 176.976 176.094 0.074 0.000 1.038 155 V CA -0.107 62.236 62.300 0.071 0.000 0.887 155 V CB 1.612 33.483 31.823 0.080 0.000 0.991 155 V HN 0.818 nan 8.190 nan 0.000 0.434 156 T N 0.076 114.657 114.554 0.044 0.000 3.262 156 T HA 0.376 4.727 4.350 0.001 0.000 0.300 156 T C -0.053 174.663 174.700 0.027 0.000 0.959 156 T CA -0.235 61.892 62.100 0.046 0.000 0.936 156 T CB 0.038 68.931 68.868 0.043 0.000 1.169 156 T HN 0.557 nan 8.240 nan 0.000 0.532 157 Q N 0.014 119.820 119.800 0.009 0.000 2.263 157 Q HA 0.547 4.887 4.340 0.001 0.000 0.262 157 Q C 0.190 176.171 176.000 -0.030 0.000 0.984 157 Q CA -0.426 55.375 55.803 -0.003 0.000 0.813 157 Q CB 1.997 30.738 28.738 0.004 0.000 1.299 157 Q HN 0.426 nan 8.270 nan 0.000 0.428 158 G N 1.514 110.286 108.800 -0.048 0.000 2.296 158 G HA2 -0.166 3.794 3.960 0.001 0.000 0.188 158 G HA3 -0.166 3.794 3.960 0.001 0.000 0.188 158 G C -0.214 174.592 174.900 -0.156 0.000 1.000 158 G CA -0.147 44.899 45.100 -0.090 0.000 0.672 158 G HN 0.419 nan 8.290 nan 0.000 0.483 159 M N 0.911 120.427 119.600 -0.140 0.000 2.409 159 M HA 0.893 5.374 4.480 0.001 0.000 0.329 159 M C -0.352 175.951 176.300 0.006 0.000 1.180 159 M CA -0.467 54.738 55.300 -0.158 0.000 1.053 159 M CB 1.385 33.910 32.600 -0.125 0.000 1.586 159 M HN -0.064 nan 8.290 nan 0.000 0.461 160 E N 1.013 121.270 120.200 0.095 0.000 2.314 160 E HA 0.594 4.945 4.350 0.001 0.000 0.272 160 E C -1.357 175.402 176.600 0.264 0.000 0.884 160 E CA -0.568 55.923 56.400 0.151 0.000 0.753 160 E CB 2.574 32.335 29.700 0.103 0.000 1.213 160 E HN 0.788 nan 8.360 nan 0.000 0.432 161 T N 0.529 115.214 114.554 0.218 0.000 2.881 161 T HA 0.289 4.639 4.350 0.001 0.000 0.291 161 T C 0.071 174.887 174.700 0.192 0.000 0.990 161 T CA -0.905 61.334 62.100 0.233 0.000 0.976 161 T CB 1.206 70.192 68.868 0.196 0.000 0.970 161 T HN 0.488 nan 8.240 nan 0.000 0.438 162 T N 2.327 117.014 114.554 0.221 0.000 2.940 162 T HA 0.184 4.534 4.350 0.001 0.000 0.309 162 T C 0.205 175.004 174.700 0.166 0.000 1.056 162 T CA -0.839 61.372 62.100 0.184 0.000 1.137 162 T CB 0.404 69.398 68.868 0.210 0.000 0.976 162 T HN 0.386 nan 8.240 nan 0.000 0.547 163 Q N 2.358 122.245 119.800 0.145 0.000 2.373 163 Q HA 0.296 4.636 4.340 0.001 0.000 0.255 163 Q C -2.182 173.926 176.000 0.181 0.000 0.980 163 Q CA -1.890 53.998 55.803 0.143 0.000 0.882 163 Q CB 0.013 28.821 28.738 0.118 0.000 1.249 163 Q HN 0.572 nan 8.270 nan 0.000 0.438 164 P HA 0.013 nan 4.420 nan 0.000 0.267 164 P C -0.722 176.781 177.300 0.338 0.000 1.200 164 P CA 0.165 63.462 63.100 0.329 0.000 0.772 164 P CB 0.646 32.556 31.700 0.349 0.000 0.855 165 S N 0.576 116.468 115.700 0.320 0.000 2.632 165 S HA 0.558 5.028 4.470 0.001 0.000 0.289 165 S C -0.603 173.962 174.600 -0.060 0.000 1.115 165 S CA -1.071 57.236 58.200 0.178 0.000 0.889 165 S CB 1.668 64.924 63.200 0.093 0.000 1.116 165 S HN 0.175 nan 8.310 nan 0.000 0.486 166 K N 0.749 120.985 120.400 -0.273 0.000 2.154 166 K HA 0.350 4.670 4.320 0.001 0.000 0.264 166 K C -0.205 176.226 176.600 -0.283 0.000 1.008 166 K CA -0.335 55.626 56.287 -0.544 0.000 0.937 166 K CB 0.572 32.792 32.500 -0.466 0.000 1.002 166 K HN 0.602 nan 8.250 nan 0.000 0.469 167 Q N 0.520 120.147 119.800 -0.289 0.000 2.348 167 Q HA 0.232 4.573 4.340 0.001 0.000 0.271 167 Q C -0.241 175.672 176.000 -0.144 0.000 1.067 167 Q CA -0.828 54.877 55.803 -0.163 0.000 0.839 167 Q CB 1.941 30.596 28.738 -0.138 0.000 1.354 167 Q HN 0.743 nan 8.270 nan 0.000 0.447 171 N N 0.222 118.833 118.700 -0.148 0.000 2.815 171 N HA -0.192 4.549 4.740 0.001 0.000 0.247 171 N C -0.576 174.822 175.510 -0.186 0.000 1.030 171 N CA 1.539 54.481 53.050 -0.180 0.000 0.881 171 N CB -0.900 37.514 38.487 -0.122 0.000 1.134 171 N HN 0.627 nan 8.380 nan 0.000 0.582 172 K N -0.872 119.424 120.400 -0.174 0.000 2.362 172 K HA 0.430 4.751 4.320 0.001 0.000 0.245 172 K C -0.161 176.220 176.600 -0.366 0.000 1.040 172 K CA -0.291 55.930 56.287 -0.110 0.000 0.961 172 K CB 0.473 32.932 32.500 -0.068 0.000 1.252 172 K HN -0.003 nan 8.250 nan 0.000 0.503 173 Y N 0.052 120.029 120.300 -0.539 0.000 2.587 173 Y HA 0.441 4.991 4.550 0.001 0.000 0.337 173 Y C 0.151 175.603 175.900 -0.747 0.000 1.065 173 Y CA -0.937 56.707 58.100 -0.759 0.000 1.126 173 Y CB 1.838 39.640 38.460 -1.097 0.000 1.279 173 Y HN 0.458 nan 8.280 nan 0.000 0.489 174 M N 1.337 120.883 119.600 -0.090 0.000 2.531 174 M HA 0.980 5.461 4.480 0.001 0.000 0.286 174 M C -2.029 174.499 176.300 0.379 0.000 1.232 174 M CA -0.689 54.747 55.300 0.227 0.000 0.877 174 M CB 2.734 35.401 32.600 0.112 0.000 1.726 174 M HN 0.652 nan 8.290 nan 0.000 0.463 175 A N 1.383 124.439 122.820 0.393 0.000 2.594 175 A HA 0.939 5.259 4.320 0.001 0.000 0.291 175 A C -1.161 176.527 177.584 0.172 0.000 1.105 175 A CA -0.267 51.934 52.037 0.274 0.000 0.694 175 A CB 1.882 21.038 19.000 0.259 0.000 1.291 175 A HN 1.240 nan 8.150 nan 0.000 0.410 176 S N -0.234 115.562 115.700 0.160 0.000 2.541 176 S HA 0.831 5.302 4.470 0.001 0.000 0.280 176 S C -0.724 173.937 174.600 0.101 0.000 1.112 176 S CA -0.448 57.803 58.200 0.085 0.000 0.925 176 S CB 1.720 65.001 63.200 0.134 0.000 1.067 176 S HN 1.391 nan 8.310 nan 0.000 0.479 177 S N 1.014 116.702 115.700 -0.020 0.000 2.521 177 S HA 0.720 5.191 4.470 0.001 0.000 0.295 177 S C -2.056 172.589 174.600 0.075 0.000 1.098 177 S CA -0.538 57.784 58.200 0.203 0.000 0.999 177 S CB 0.579 64.011 63.200 0.387 0.000 1.034 177 S HN 0.626 nan 8.310 nan 0.000 0.483 178 Y N 3.228 123.663 120.300 0.226 0.000 2.338 178 Y HA 0.529 5.080 4.550 0.002 0.000 0.328 178 Y C -0.382 175.368 175.900 -0.250 0.000 0.965 178 Y CA -0.868 57.256 58.100 0.040 0.000 1.208 178 Y CB 1.208 39.674 38.460 0.009 0.000 1.132 178 Y HN 0.462 nan 8.280 nan 0.000 0.469 179 L N 3.477 124.391 121.223 -0.515 0.000 2.276 179 L HA 0.593 4.934 4.340 0.001 0.000 0.286 179 L C -0.113 176.552 176.870 -0.342 0.000 1.061 179 L CA 0.213 54.594 54.840 -0.765 0.000 0.807 179 L CB 1.103 42.255 42.059 -1.511 0.000 1.177 179 L HN 0.578 nan 8.230 nan 0.000 0.429 180 T N 6.189 120.607 114.554 -0.226 0.000 2.823 180 T HA 0.812 5.162 4.350 0.001 0.000 0.279 180 T C -1.055 173.593 174.700 -0.086 0.000 0.998 180 T CA -0.298 61.727 62.100 -0.124 0.000 0.994 180 T CB 1.047 69.866 68.868 -0.081 0.000 0.960 180 T HN 0.455 nan 8.240 nan 0.000 0.448 181 L N 0.455 121.650 121.223 -0.046 0.000 2.671 181 L HA 0.726 5.066 4.340 0.001 0.000 0.259 181 L C 0.294 177.187 176.870 0.040 0.000 1.021 181 L CA -1.240 53.615 54.840 0.025 0.000 0.871 181 L CB 0.237 42.353 42.059 0.096 0.000 1.472 181 L HN 0.609 nan 8.230 nan 0.000 0.410 182 T N -2.238 112.360 114.554 0.074 0.000 2.788 182 T HA 0.603 4.953 4.350 0.001 0.000 0.287 182 T C 1.326 176.099 174.700 0.120 0.000 1.007 182 T CA -0.007 62.135 62.100 0.070 0.000 1.005 182 T CB 1.044 69.951 68.868 0.064 0.000 1.012 182 T HN 1.024 nan 8.240 nan 0.000 0.530 183 A N 1.109 123.990 122.820 0.102 0.000 1.908 183 A HA 0.090 4.410 4.320 0.001 0.000 0.218 183 A C 2.453 180.168 177.584 0.217 0.000 1.181 183 A CA 2.045 54.177 52.037 0.157 0.000 0.627 183 A CB -1.825 17.238 19.000 0.104 0.000 0.818 183 A HN 1.095 nan 8.150 nan 0.000 0.445 184 G N -0.387 108.500 108.800 0.145 0.000 2.587 184 G HA2 -0.094 3.866 3.960 0.001 0.000 0.217 184 G HA3 -0.094 3.866 3.960 0.001 0.000 0.217 184 G C 1.854 176.847 174.900 0.155 0.000 1.240 184 G CA 2.068 47.240 45.100 0.120 0.000 0.794 184 G HN 0.950 nan 8.290 nan 0.000 0.580 185 A N 0.372 123.306 122.820 0.190 0.000 1.884 185 A HA -0.212 4.109 4.320 0.001 0.000 0.219 185 A C 2.223 180.061 177.584 0.423 0.000 1.197 185 A CA 2.010 54.214 52.037 0.278 0.000 0.637 185 A CB -1.210 17.965 19.000 0.291 0.000 0.827 185 A HN 0.721 nan 8.150 nan 0.000 0.450 186 W N 0.793 122.217 121.300 0.207 0.000 2.290 186 W HA -0.289 4.372 4.660 0.001 0.000 0.318 186 W C 1.501 178.171 176.519 0.251 0.000 1.248 186 W CA 2.183 59.656 57.345 0.213 0.000 1.263 186 W CB -0.193 29.305 29.460 0.065 0.000 1.147 186 W HN 0.540 nan 8.180 nan 0.000 0.494 187 E N -0.427 119.763 120.200 -0.015 0.000 2.481 187 E HA -0.059 4.291 4.350 0.001 0.000 0.195 187 E C 1.975 178.487 176.600 -0.145 0.000 1.047 187 E CA 0.319 56.594 56.400 -0.209 0.000 0.867 187 E CB 0.010 29.668 29.700 -0.070 0.000 0.858 187 E HN 0.346 nan 8.360 nan 0.000 0.513 188 R N -0.200 120.233 120.500 -0.112 0.000 2.280 188 R HA 0.131 4.472 4.340 0.001 0.000 0.195 188 R C 0.717 176.765 176.300 -0.420 0.000 0.935 188 R CA 0.328 56.268 56.100 -0.265 0.000 1.033 188 R CB 0.338 30.435 30.300 -0.339 0.000 0.964 188 R HN 0.158 nan 8.270 nan 0.000 0.489 189 H N -1.787 117.237 119.070 -0.076 0.000 2.858 189 H HA 0.335 4.892 4.556 0.001 0.000 0.318 189 H C 0.357 175.537 175.328 -0.247 0.000 1.419 189 H CA -0.481 55.459 56.048 -0.180 0.000 1.373 189 H CB 2.094 31.697 29.762 -0.265 0.000 1.915 189 H HN -0.167 nan 8.280 nan 0.000 0.704 190 S N -0.433 115.144 115.700 -0.205 0.000 3.792 190 S HA -0.016 4.455 4.470 0.001 0.000 0.229 190 S C 0.291 174.763 174.600 -0.215 0.000 1.118 190 S CA 0.276 58.377 58.200 -0.164 0.000 0.877 190 S CB -0.317 62.826 63.200 -0.096 0.000 1.077 190 S HN 0.554 nan 8.310 nan 0.000 0.546 191 S N 1.622 117.175 115.700 -0.245 0.000 2.465 191 S HA 0.442 4.912 4.470 0.001 0.000 0.280 191 S C -1.465 172.943 174.600 -0.320 0.000 1.232 191 S CA -0.207 57.893 58.200 -0.166 0.000 1.066 191 S CB -0.308 62.835 63.200 -0.095 0.000 0.929 191 S HN 0.390 nan 8.310 nan 0.000 0.494 192 Y N 2.866 123.239 120.300 0.121 0.000 2.350 192 Y HA 0.582 5.133 4.550 0.001 0.000 0.338 192 Y C 0.351 176.342 175.900 0.151 0.000 0.961 192 Y CA -0.621 57.590 58.100 0.185 0.000 1.100 192 Y CB 2.198 40.825 38.460 0.277 0.000 1.179 192 Y HN 0.671 nan 8.280 nan 0.000 0.454 193 S N 2.491 118.369 115.700 0.295 0.000 2.571 193 S HA 0.566 5.037 4.470 0.001 0.000 0.284 193 S C -1.581 172.977 174.600 -0.071 0.000 1.128 193 S CA -0.529 57.726 58.200 0.091 0.000 0.970 193 S CB 0.851 64.075 63.200 0.039 0.000 1.039 193 S HN 0.814 nan 8.310 nan 0.000 0.485 194 c N 5.310 123.699 118.600 -0.351 0.000 2.319 194 c HA 0.696 5.266 4.570 0.001 0.000 0.323 194 c C -0.718 173.096 174.090 -0.460 0.000 1.277 194 c CA -0.196 55.652 56.329 -0.800 0.000 1.517 194 c CB -0.053 41.826 42.510 -1.052 0.000 2.206 194 c HN 0.939 nan 8.230 nan 0.000 0.486 195 Q N 4.125 123.688 119.800 -0.397 0.000 2.331 195 Q HA 0.663 5.003 4.340 0.001 0.000 0.267 195 Q C -1.145 174.724 176.000 -0.218 0.000 1.006 195 Q CA -0.523 55.142 55.803 -0.231 0.000 0.818 195 Q CB 2.412 31.067 28.738 -0.139 0.000 1.276 195 Q HN 0.651 nan 8.270 nan 0.000 0.450 196 V N 2.237 122.042 119.914 -0.181 0.000 2.409 196 V HA 0.475 4.596 4.120 0.001 0.000 0.291 196 V C -0.320 175.709 176.094 -0.108 0.000 1.020 196 V CA -0.632 61.567 62.300 -0.168 0.000 0.848 196 V CB 1.796 33.493 31.823 -0.209 0.000 0.990 196 V HN 0.773 nan 8.190 nan 0.000 0.430 197 T N 4.185 118.690 114.554 -0.083 0.000 2.859 197 T HA 0.555 4.906 4.350 0.001 0.000 0.281 197 T C -0.752 173.952 174.700 0.007 0.000 1.005 197 T CA -0.375 61.705 62.100 -0.033 0.000 1.025 197 T CB 0.945 69.788 68.868 -0.041 0.000 0.977 197 T HN 0.783 nan 8.240 nan 0.000 0.458 198 H N 2.252 121.282 119.070 -0.068 0.000 3.083 198 H HA 0.132 4.689 4.556 0.001 0.000 0.339 198 H C -0.653 174.693 175.328 0.029 0.000 1.020 198 H CA -0.343 55.674 56.048 -0.052 0.000 1.360 198 H CB 0.939 30.652 29.762 -0.082 0.000 1.811 198 H HN 0.696 nan 8.280 nan 0.000 0.493 199 E N 2.722 122.683 120.200 -0.397 0.000 2.360 199 E HA -0.192 4.159 4.350 0.001 0.000 0.238 199 E C 0.776 177.317 176.600 -0.098 0.000 1.186 199 E CA 1.263 57.535 56.400 -0.213 0.000 0.719 199 E CB -1.789 27.826 29.700 -0.141 0.000 1.236 199 E HN 1.144 nan 8.360 nan 0.000 0.386 204 T N 0.691 115.289 114.554 0.074 0.000 2.875 204 T HA 0.552 4.903 4.350 0.001 0.000 0.284 204 T C 0.374 175.082 174.700 0.014 0.000 0.995 204 T CA -0.816 61.295 62.100 0.018 0.000 1.060 204 T CB 2.144 71.003 68.868 -0.015 0.000 0.967 204 T HN 0.161 nan 8.240 nan 0.000 0.476 205 V N 2.149 122.048 119.914 -0.026 0.000 2.588 205 V HA 0.581 4.701 4.120 0.001 0.000 0.304 205 V C -0.317 175.727 176.094 -0.083 0.000 1.042 205 V CA -0.737 61.536 62.300 -0.046 0.000 0.877 205 V CB 1.714 33.504 31.823 -0.054 0.000 0.996 205 V HN 1.051 nan 8.190 nan 0.000 0.425 206 E N 4.943 125.095 120.200 -0.080 0.000 2.266 206 E HA 0.606 4.956 4.350 0.001 0.000 0.268 206 E C -1.483 175.057 176.600 -0.101 0.000 0.879 206 E CA -0.898 55.441 56.400 -0.101 0.000 0.762 206 E CB 1.938 31.595 29.700 -0.073 0.000 1.199 206 E HN 0.413 nan 8.360 nan 0.000 0.422 207 K N 1.690 122.011 120.400 -0.131 0.000 2.422 207 K HA 0.446 4.766 4.320 0.001 0.000 0.251 207 K C -1.267 175.283 176.600 -0.083 0.000 0.933 207 K CA -0.772 55.450 56.287 -0.109 0.000 0.798 207 K CB 2.035 34.448 32.500 -0.144 0.000 1.238 207 K HN 0.704 nan 8.250 nan 0.000 0.428 208 S N 1.169 116.853 115.700 -0.027 0.000 2.569 208 S HA 0.772 5.243 4.470 0.001 0.000 0.280 208 S C -0.824 173.818 174.600 0.071 0.000 1.111 208 S CA -0.995 57.227 58.200 0.036 0.000 0.887 208 S CB 1.315 64.538 63.200 0.039 0.000 1.095 208 S HN 0.410 nan 8.310 nan 0.000 0.476 209 L N -0.979 120.337 121.223 0.155 0.000 2.401 209 L HA 0.935 5.275 4.340 0.001 0.000 0.266 209 L C -0.622 176.391 176.870 0.238 0.000 0.991 209 L CA -0.733 54.213 54.840 0.176 0.000 0.818 209 L CB 1.680 43.855 42.059 0.194 0.000 1.321 209 L HN 0.616 nan 8.230 nan 0.000 0.413 210 S N 1.228 117.031 115.700 0.172 0.000 2.509 210 S HA 0.712 5.183 4.470 0.001 0.000 0.297 210 S C -0.179 174.507 174.600 0.143 0.000 1.118 210 S CA -0.800 57.487 58.200 0.145 0.000 1.074 210 S CB 1.814 65.057 63.200 0.070 0.000 1.038 210 S HN 0.754 nan 8.310 nan 0.000 0.498 211 R N 0.000 120.555 120.500 0.092 0.000 2.786 211 R HA 0.000 4.341 4.340 0.001 0.000 0.208 211 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 211 R CB 0.000 30.140 30.300 -0.267 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535